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 1i43_1_K 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 0.000 175.798 175.900 -0.170 0.000 1.272 50 Y CA 0.000 58.035 58.100 -0.108 0.000 1.940 50 Y CB 0.000 38.398 38.460 -0.102 0.000 1.050 51 A N 0.516 123.147 122.820 -0.315 0.000 2.401 51 A HA 0.575 4.895 4.320 -0.000 0.000 0.310 51 A C 0.871 178.156 177.584 -0.498 0.000 1.075 51 A CA 0.098 51.756 52.037 -0.632 0.000 0.746 51 A CB 1.072 19.372 19.000 -1.168 0.000 1.277 51 A HN 0.700 nan 8.150 nan 0.000 0.425 52 S N 0.850 116.309 115.700 -0.403 0.000 2.406 52 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 52 S C 1.348 175.872 174.600 -0.127 0.000 1.020 52 S CA 1.840 59.931 58.200 -0.182 0.000 0.965 52 S CB -0.755 62.412 63.200 -0.055 0.000 0.798 52 S HN 1.283 nan 8.310 nan 0.000 0.488 53 F N 0.920 120.849 119.950 -0.034 0.000 2.811 53 F HA 0.514 5.041 4.527 -0.000 0.000 0.301 53 F C 0.279 176.067 175.800 -0.020 0.000 1.151 53 F CA -0.656 57.325 58.000 -0.030 0.000 1.412 53 F CB -0.454 38.519 39.000 -0.045 0.000 1.113 53 F HN 0.035 nan 8.300 nan 0.000 0.579 54 L N 2.408 123.465 121.223 -0.277 0.000 2.301 54 L HA 0.386 4.726 4.340 -0.000 0.000 0.278 54 L C 0.116 176.938 176.870 -0.081 0.000 1.022 54 L CA -0.258 54.507 54.840 -0.125 0.000 0.854 54 L CB 0.855 42.798 42.059 -0.195 0.000 1.226 54 L HN 0.128 nan 8.230 nan 0.000 0.429 55 N N 0.600 119.286 118.700 -0.022 0.000 2.184 55 N HA 0.032 4.772 4.740 -0.000 0.000 0.206 55 N C 0.186 175.689 175.510 -0.012 0.000 1.151 55 N CA 0.023 53.062 53.050 -0.019 0.000 0.878 55 N CB 1.463 39.947 38.487 -0.005 0.000 1.014 55 N HN 0.456 nan 8.380 nan 0.000 0.512 56 S N 0.166 115.860 115.700 -0.010 0.000 2.501 56 S HA 0.267 4.737 4.470 -0.000 0.000 0.301 56 S C 0.501 175.076 174.600 -0.042 0.000 1.096 56 S CA -0.499 57.691 58.200 -0.015 0.000 1.063 56 S CB 1.820 65.020 63.200 0.000 0.000 1.042 56 S HN -0.135 nan 8.310 nan 0.000 0.494 57 D N 3.860 124.231 120.400 -0.048 0.000 2.123 57 D HA -0.030 4.610 4.640 -0.000 0.000 0.196 57 D C 2.003 178.214 176.300 -0.149 0.000 0.992 57 D CA 1.864 55.821 54.000 -0.072 0.000 0.833 57 D CB -0.742 40.029 40.800 -0.048 0.000 0.954 57 D HN 0.773 nan 8.370 nan 0.000 0.455 58 G N 0.183 108.855 108.800 -0.214 0.000 2.446 58 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 58 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 58 G C 1.854 176.445 174.900 -0.515 0.000 1.168 58 G CA 1.269 45.965 45.100 -0.672 0.000 0.771 58 G HN 0.265 nan 8.290 nan 0.000 0.551 59 S N 0.074 115.657 115.700 -0.194 0.000 2.370 59 S HA -0.124 4.346 4.470 -0.000 0.000 0.226 59 S C 2.467 177.081 174.600 0.024 0.000 1.033 59 S CA 1.184 59.377 58.200 -0.011 0.000 1.011 59 S CB -0.316 62.919 63.200 0.058 0.000 0.852 59 S HN 0.188 nan 8.310 nan 0.000 0.457 60 V N 2.178 122.063 119.914 -0.048 0.000 2.237 60 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 60 V C 2.674 178.699 176.094 -0.115 0.000 1.046 60 V CA 1.697 63.962 62.300 -0.058 0.000 1.007 60 V CB -1.285 30.494 31.823 -0.074 0.000 0.638 60 V HN 0.558 nan 8.190 nan 0.000 0.445 61 A N -0.871 121.859 122.820 -0.151 0.000 2.139 61 A HA -0.188 4.132 4.320 -0.000 0.000 0.221 61 A C 2.092 179.589 177.584 -0.146 0.000 1.159 61 A CA 1.937 53.885 52.037 -0.148 0.000 0.662 61 A CB -0.528 18.391 19.000 -0.136 0.000 0.796 61 A HN 0.588 nan 8.150 nan 0.000 0.463 62 I N -2.806 117.674 120.570 -0.151 0.000 2.681 62 I HA -0.023 4.147 4.170 -0.000 0.000 0.247 62 I C 1.895 177.843 176.117 -0.282 0.000 1.091 62 I CA 0.805 61.979 61.300 -0.210 0.000 1.442 62 I CB -0.163 37.702 38.000 -0.225 0.000 1.219 62 I HN 0.325 nan 8.210 nan 0.000 0.451 63 H N 0.659 119.710 119.070 -0.032 0.000 2.553 63 H HA 0.353 4.909 4.556 -0.000 0.000 0.265 63 H C 0.798 176.055 175.328 -0.117 0.000 0.964 63 H CA 0.054 56.112 56.048 0.017 0.000 1.156 63 H CB 0.077 29.930 29.762 0.153 0.000 1.411 63 H HN 0.190 nan 8.280 nan 0.000 0.558 64 A N 1.073 123.749 122.820 -0.240 0.000 2.515 64 A HA 0.407 4.727 4.320 -0.000 0.000 0.263 64 A C 1.466 178.665 177.584 -0.642 0.000 1.096 64 A CA 0.703 52.265 52.037 -0.792 0.000 0.769 64 A CB -0.914 17.771 19.000 -0.525 0.000 1.040 64 A HN 0.666 nan 8.150 nan 0.000 0.505 65 G N 2.018 110.315 108.800 -0.838 0.000 2.132 65 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.234 65 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.234 65 G C 0.197 175.097 174.900 0.000 0.000 0.989 65 G CA 0.713 45.680 45.100 -0.223 0.000 0.676 65 G HN 0.791 nan 8.290 nan 0.000 0.522 66 E N -1.849 118.405 120.200 0.090 0.000 3.566 66 E HA 0.141 4.491 4.350 -0.000 0.000 0.241 66 E C 1.906 178.642 176.600 0.226 0.000 1.208 66 E CA -0.123 56.358 56.400 0.135 0.000 1.773 66 E CB -0.070 29.671 29.700 0.068 0.000 1.818 66 E HN 0.090 nan 8.360 nan 0.000 0.865 67 R N 1.685 122.379 120.500 0.323 0.000 2.154 67 R HA -0.078 4.262 4.340 -0.000 0.000 0.248 67 R C 1.774 178.234 176.300 0.268 0.000 1.155 67 R CA 1.469 57.779 56.100 0.351 0.000 0.979 67 R CB -0.313 30.262 30.300 0.458 0.000 0.869 67 R HN 0.198 nan 8.270 nan 0.000 0.452 68 L N -2.107 119.289 121.223 0.288 0.000 2.556 68 L HA 0.370 4.710 4.340 -0.000 0.000 0.226 68 L C 0.882 177.828 176.870 0.127 0.000 1.089 68 L CA 0.158 55.090 54.840 0.154 0.000 0.864 68 L CB 0.474 42.534 42.059 0.003 0.000 1.067 68 L HN 0.363 nan 8.230 nan 0.000 0.477 69 G N -0.672 108.226 108.800 0.163 0.000 2.321 69 G HA2 0.239 4.199 3.960 -0.000 0.000 0.298 69 G HA3 0.239 4.199 3.960 -0.000 0.000 0.298 69 G C -0.516 174.459 174.900 0.125 0.000 1.385 69 G CA -0.649 44.523 45.100 0.118 0.000 0.856 69 G HN -0.120 nan 8.290 nan 0.000 0.584 70 R N -1.232 119.325 120.500 0.095 0.000 2.637 70 R HA 0.372 4.712 4.340 -0.000 0.000 0.262 70 R C 1.652 178.001 176.300 0.082 0.000 0.959 70 R CA 1.170 57.324 56.100 0.090 0.000 1.061 70 R CB 0.889 31.238 30.300 0.082 0.000 1.610 70 R HN 1.945 nan 8.270 nan 0.000 0.548 71 G N 1.160 109.999 108.800 0.065 0.000 2.268 71 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.240 71 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.240 71 G C 0.027 174.953 174.900 0.043 0.000 1.010 71 G CA 0.201 45.329 45.100 0.048 0.000 0.618 71 G HN 0.258 nan 8.290 nan 0.000 0.516 72 I N 3.041 123.646 120.570 0.059 0.000 2.503 72 I HA 0.463 4.633 4.170 -0.000 0.000 0.277 72 I C 0.723 176.869 176.117 0.048 0.000 1.078 72 I CA -0.534 60.799 61.300 0.056 0.000 1.184 72 I CB 0.585 38.629 38.000 0.074 0.000 1.353 72 I HN 0.002 nan 8.210 nan 0.000 0.490 73 V N 6.761 126.697 119.914 0.038 0.000 2.644 73 V HA 0.167 4.287 4.120 -0.000 0.000 0.305 73 V C 0.633 176.748 176.094 0.034 0.000 1.053 73 V CA 0.533 62.854 62.300 0.036 0.000 1.186 73 V CB -0.015 31.825 31.823 0.028 0.000 0.895 73 V HN 0.873 nan 8.190 nan 0.000 0.490 74 T N 0.235 114.811 114.554 0.036 0.000 2.893 74 T HA 0.319 4.669 4.350 -0.000 0.000 0.337 74 T C -0.413 174.307 174.700 0.034 0.000 1.587 74 T CA -0.424 61.696 62.100 0.032 0.000 1.066 74 T CB 1.750 70.638 68.868 0.032 0.000 1.414 74 T HN 0.679 nan 8.240 nan 0.000 0.488 75 D N -0.130 120.287 120.400 0.028 0.000 2.358 75 D HA 0.391 5.031 4.640 -0.000 0.000 0.224 75 D C 0.661 176.980 176.300 0.031 0.000 1.123 75 D CA -0.389 53.628 54.000 0.029 0.000 0.833 75 D CB -0.160 40.654 40.800 0.022 0.000 0.946 75 D HN 0.836 nan 8.370 nan 0.000 0.505 76 A N 0.315 123.155 122.820 0.033 0.000 2.304 76 A HA 0.471 4.791 4.320 -0.000 0.000 0.301 76 A C 1.235 178.848 177.584 0.048 0.000 1.132 76 A CA -0.665 51.393 52.037 0.035 0.000 0.819 76 A CB 0.563 19.580 19.000 0.029 0.000 1.094 76 A HN 0.094 nan 8.150 nan 0.000 0.492 77 I N 0.794 121.394 120.570 0.050 0.000 2.252 77 I HA -0.121 4.049 4.170 -0.000 0.000 0.245 77 I C 1.889 178.045 176.117 0.065 0.000 1.102 77 I CA 1.787 63.123 61.300 0.060 0.000 1.385 77 I CB -0.225 37.808 38.000 0.054 0.000 1.064 77 I HN 0.839 nan 8.210 nan 0.000 0.414 78 T N -2.133 112.464 114.554 0.072 0.000 2.824 78 T HA 0.233 4.583 4.350 -0.000 0.000 0.277 78 T C 0.254 175.022 174.700 0.112 0.000 0.975 78 T CA -0.632 61.531 62.100 0.105 0.000 0.966 78 T CB 1.132 70.101 68.868 0.169 0.000 1.054 78 T HN -0.066 nan 8.240 nan 0.000 0.533 79 T N 3.489 118.144 114.554 0.169 0.000 2.856 79 T HA 0.495 4.845 4.350 -0.000 0.000 0.292 79 T C -2.391 172.371 174.700 0.102 0.000 0.980 79 T CA -0.712 61.472 62.100 0.141 0.000 1.091 79 T CB 0.791 69.752 68.868 0.156 0.000 0.936 79 T HN 0.559 nan 8.240 nan 0.000 0.503 80 P HA 0.326 nan 4.420 nan 0.000 0.285 80 P C -0.857 176.414 177.300 -0.049 0.000 1.259 80 P CA -0.571 62.508 63.100 -0.034 0.000 0.794 80 P CB 0.515 32.209 31.700 -0.010 0.000 0.940 81 V N 4.116 123.948 119.914 -0.136 0.000 2.455 81 V HA 0.089 4.209 4.120 -0.000 0.000 0.273 81 V C 0.498 176.550 176.094 -0.071 0.000 1.045 81 V CA -0.295 61.936 62.300 -0.115 0.000 0.976 81 V CB 1.065 32.767 31.823 -0.201 0.000 0.993 81 V HN 0.259 nan 8.190 nan 0.000 0.475 82 V N 5.644 125.534 119.914 -0.039 0.000 2.288 82 V HA 0.278 4.398 4.120 -0.000 0.000 0.266 82 V C 0.432 176.488 176.094 -0.063 0.000 1.048 82 V CA -0.566 61.715 62.300 -0.032 0.000 0.842 82 V CB 0.769 32.604 31.823 0.020 0.000 1.064 82 V HN 0.822 nan 8.190 nan 0.000 0.472 83 N N 3.394 122.047 118.700 -0.079 0.000 3.034 83 N HA 0.192 4.932 4.740 -0.000 0.000 0.265 83 N C -0.076 175.359 175.510 -0.125 0.000 1.166 83 N CA 0.160 53.153 53.050 -0.095 0.000 1.081 83 N CB 1.269 39.706 38.487 -0.083 0.000 1.378 83 N HN 0.617 nan 8.380 nan 0.000 0.520 84 T N -1.083 113.363 114.554 -0.179 0.000 2.900 84 T HA 0.268 4.618 4.350 -0.000 0.000 0.295 84 T C 1.099 175.605 174.700 -0.323 0.000 1.044 84 T CA -0.564 61.375 62.100 -0.267 0.000 0.995 84 T CB 1.040 69.663 68.868 -0.408 0.000 1.072 84 T HN 0.290 nan 8.240 nan 0.000 0.473 85 S N 2.217 117.743 115.700 -0.290 0.000 2.492 85 S HA 0.622 5.092 4.470 -0.000 0.000 0.218 85 S C 0.728 175.127 174.600 -0.334 0.000 1.016 85 S CA 0.262 58.285 58.200 -0.296 0.000 0.916 85 S CB 0.141 63.253 63.200 -0.147 0.000 0.791 85 S HN 1.023 nan 8.310 nan 0.000 0.513 86 A N -0.084 122.551 122.820 -0.309 0.000 2.567 86 A HA 0.796 5.116 4.320 -0.000 0.000 0.289 86 A C -2.059 175.234 177.584 -0.485 0.000 1.177 86 A CA -0.899 51.053 52.037 -0.143 0.000 0.694 86 A CB 0.707 19.790 19.000 0.137 0.000 1.292 86 A HN 0.332 nan 8.150 nan 0.000 0.425 87 Y N -0.415 119.892 120.300 0.012 0.000 2.442 87 Y HA 0.553 5.103 4.550 -0.000 0.000 0.344 87 Y C -0.168 175.591 175.900 -0.235 0.000 0.976 87 Y CA -0.770 57.235 58.100 -0.159 0.000 1.040 87 Y CB 1.625 39.913 38.460 -0.288 0.000 1.228 87 Y HN 0.758 nan 8.280 nan 0.000 0.451 88 F N 0.386 120.249 119.950 -0.145 0.000 2.380 88 F HA 0.899 5.426 4.527 -0.000 0.000 0.319 88 F C -1.461 174.098 175.800 -0.402 0.000 1.113 88 F CA -1.644 56.280 58.000 -0.126 0.000 1.056 88 F CB 0.746 39.736 39.000 -0.018 0.000 1.289 88 F HN 0.162 nan 8.300 nan 0.000 0.515 89 F N 0.522 120.614 119.950 0.237 0.000 2.551 89 F HA 0.401 4.928 4.527 -0.000 0.000 0.316 89 F C 0.999 176.964 175.800 0.275 0.000 1.089 89 F CA -0.970 57.099 58.000 0.115 0.000 0.915 89 F CB 1.566 40.597 39.000 0.052 0.000 1.186 89 F HN 0.478 nan 8.300 nan 0.000 0.456 90 N N 1.477 120.397 118.700 0.366 0.000 2.188 90 N HA -0.101 4.639 4.740 -0.000 0.000 0.184 90 N C -0.323 175.309 175.510 0.204 0.000 1.018 90 N CA 1.146 54.365 53.050 0.282 0.000 0.858 90 N CB 0.085 38.692 38.487 0.199 0.000 0.989 90 N HN 0.629 nan 8.380 nan 0.000 0.426 91 K N -2.284 118.233 120.400 0.195 0.000 2.562 91 K HA 0.342 4.662 4.320 -0.000 0.000 0.267 91 K C 0.072 176.730 176.600 0.097 0.000 0.938 91 K CA -0.592 55.771 56.287 0.125 0.000 0.840 91 K CB 0.859 33.413 32.500 0.089 0.000 1.390 91 K HN -0.374 nan 8.250 nan 0.000 0.428 92 T N 0.238 114.823 114.554 0.052 0.000 2.751 92 T HA -0.285 4.065 4.350 -0.000 0.000 0.268 92 T C 1.814 176.514 174.700 -0.001 0.000 1.045 92 T CA 2.362 64.465 62.100 0.004 0.000 1.142 92 T CB -0.295 68.574 68.868 0.002 0.000 0.851 92 T HN 0.736 nan 8.240 nan 0.000 0.474 93 S N 1.392 117.109 115.700 0.027 0.000 2.353 93 S HA -0.200 4.270 4.470 -0.000 0.000 0.222 93 S C 1.962 176.588 174.600 0.042 0.000 1.035 93 S CA 1.630 59.848 58.200 0.029 0.000 1.025 93 S CB -0.357 62.866 63.200 0.038 0.000 0.902 93 S HN 0.641 nan 8.310 nan 0.000 0.440 94 E N 0.508 120.756 120.200 0.079 0.000 2.153 94 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 94 E C 2.081 178.758 176.600 0.129 0.000 0.988 94 E CA 1.146 57.626 56.400 0.133 0.000 0.811 94 E CB -0.342 29.476 29.700 0.196 0.000 0.746 94 E HN 0.481 nan 8.360 nan 0.000 0.466 95 L N 1.261 122.463 121.223 -0.034 0.000 2.012 95 L HA -0.186 4.153 4.340 -0.000 0.000 0.210 95 L C 2.008 178.819 176.870 -0.098 0.000 1.073 95 L CA 1.642 56.253 54.840 -0.381 0.000 0.748 95 L CB -0.389 41.363 42.059 -0.511 0.000 0.891 95 L HN 0.090 nan 8.230 nan 0.000 0.431 96 I N -0.312 120.229 120.570 -0.047 0.000 2.226 96 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 96 I C 2.160 178.282 176.117 0.007 0.000 1.100 96 I CA 1.340 62.627 61.300 -0.022 0.000 1.374 96 I CB -0.628 37.361 38.000 -0.019 0.000 1.057 96 I HN 0.282 nan 8.210 nan 0.000 0.413 97 D N 0.773 121.201 120.400 0.046 0.000 2.106 97 D HA -0.262 4.378 4.640 -0.000 0.000 0.191 97 D C 1.942 178.290 176.300 0.081 0.000 0.997 97 D CA 1.574 55.610 54.000 0.061 0.000 0.834 97 D CB -0.484 40.370 40.800 0.089 0.000 0.956 97 D HN 0.348 nan 8.370 nan 0.000 0.448 98 F N 1.804 121.769 119.950 0.024 0.000 2.126 98 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 98 F C 1.893 177.701 175.800 0.012 0.000 1.096 98 F CA 1.279 59.311 58.000 0.053 0.000 1.255 98 F CB -0.015 39.100 39.000 0.192 0.000 0.997 98 F HN -0.242 nan 8.300 nan 0.000 0.479 99 K N 0.820 121.052 120.400 -0.279 0.000 2.209 99 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 99 K C 1.300 177.726 176.600 -0.290 0.000 1.048 99 K CA 1.362 57.416 56.287 -0.388 0.000 0.940 99 K CB -0.474 31.954 32.500 -0.120 0.000 0.729 99 K HN 0.554 nan 8.250 nan 0.000 0.451 100 E N 0.652 120.744 120.200 -0.180 0.000 2.419 100 E HA 0.031 4.381 4.350 -0.000 0.000 0.190 100 E C -0.448 176.079 176.600 -0.121 0.000 1.040 100 E CA -0.189 56.136 56.400 -0.124 0.000 0.900 100 E CB 0.280 29.940 29.700 -0.068 0.000 1.054 100 E HN -0.030 nan 8.360 nan 0.000 0.462 101 K N 0.086 120.376 120.400 -0.183 0.000 3.160 101 K HA -0.222 4.098 4.320 -0.000 0.000 0.280 101 K C 0.714 177.278 176.600 -0.060 0.000 1.154 101 K CA 0.503 56.709 56.287 -0.136 0.000 0.822 101 K CB -1.261 31.174 32.500 -0.109 0.000 1.239 101 K HN 0.129 nan 8.250 nan 0.000 0.489 102 R N -0.410 120.071 120.500 -0.032 0.000 2.308 102 R HA 0.171 4.511 4.340 -0.000 0.000 0.202 102 R C 0.671 176.991 176.300 0.034 0.000 0.898 102 R CA 0.055 56.157 56.100 0.002 0.000 1.046 102 R CB 0.523 30.827 30.300 0.007 0.000 1.026 102 R HN 0.181 nan 8.270 nan 0.000 0.512 103 R N -0.003 120.541 120.500 0.074 0.000 2.808 103 R HA 0.550 4.890 4.340 -0.000 0.000 0.272 103 R C -1.842 174.563 176.300 0.175 0.000 0.995 103 R CA -0.524 55.647 56.100 0.118 0.000 0.917 103 R CB 1.922 32.327 30.300 0.174 0.000 1.217 103 R HN 0.007 nan 8.270 nan 0.000 0.471 104 A N 1.345 124.219 122.820 0.090 0.000 2.312 104 A HA 0.695 5.015 4.320 -0.000 0.000 0.326 104 A C -0.877 176.653 177.584 -0.091 0.000 1.172 104 A CA -0.341 51.716 52.037 0.033 0.000 0.821 104 A CB 1.519 20.463 19.000 -0.092 0.000 1.166 104 A HN 0.642 nan 8.150 nan 0.000 0.493 105 S N 0.221 115.813 115.700 -0.179 0.000 2.608 105 S HA 0.468 4.938 4.470 -0.000 0.000 0.285 105 S C -0.768 173.520 174.600 -0.520 0.000 1.108 105 S CA -0.494 57.366 58.200 -0.566 0.000 0.858 105 S CB 0.133 62.879 63.200 -0.757 0.000 1.077 105 S HN 0.546 nan 8.310 nan 0.000 0.450 106 F N 2.166 121.821 119.950 -0.493 0.000 2.743 106 F HA 0.353 4.880 4.527 -0.000 0.000 0.297 106 F C 2.005 177.733 175.800 -0.121 0.000 1.131 106 F CA 0.910 58.694 58.000 -0.360 0.000 1.426 106 F CB -0.229 38.316 39.000 -0.759 0.000 1.116 106 F HN 0.941 nan 8.300 nan 0.000 0.583 107 E N -0.651 119.488 120.200 -0.102 0.000 4.312 107 E HA -0.401 3.949 4.350 -0.000 0.000 0.192 107 E C -0.315 176.573 176.600 0.481 0.000 1.286 107 E CA 1.962 58.461 56.400 0.165 0.000 2.287 107 E CB -1.214 28.681 29.700 0.324 0.000 1.864 107 E HN 0.315 nan 8.360 nan 0.000 0.348 108 Y N -0.268 120.203 120.300 0.285 0.000 2.524 108 Y HA 0.543 5.093 4.550 -0.000 0.000 0.344 108 Y C 0.966 176.896 175.900 0.049 0.000 1.012 108 Y CA 0.036 58.179 58.100 0.071 0.000 1.068 108 Y CB 1.857 40.139 38.460 -0.296 0.000 1.249 108 Y HN 0.146 nan 8.280 nan 0.000 0.468 109 G N 2.800 111.257 108.800 -0.572 0.000 2.470 109 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.220 109 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.220 109 G C 1.397 176.016 174.900 -0.468 0.000 1.121 109 G CA 0.374 45.226 45.100 -0.414 0.000 0.766 109 G HN 0.619 nan 8.290 nan 0.000 0.553 110 R N -0.802 119.253 120.500 -0.743 0.000 2.307 110 R HA 0.034 4.374 4.340 -0.000 0.000 0.199 110 R C 0.649 176.794 176.300 -0.259 0.000 1.000 110 R CA 0.396 56.225 56.100 -0.452 0.000 1.023 110 R CB 0.023 30.094 30.300 -0.383 0.000 0.908 110 R HN 0.486 nan 8.270 nan 0.000 0.473 111 Y N -1.412 118.791 120.300 -0.161 0.000 2.531 111 Y HA 0.433 4.983 4.550 -0.000 0.000 0.249 111 Y C 0.843 176.728 175.900 -0.026 0.000 1.168 111 Y CA -0.249 57.648 58.100 -0.339 0.000 1.226 111 Y CB 0.983 39.270 38.460 -0.288 0.000 1.177 111 Y HN 0.061 nan 8.280 nan 0.000 0.527 112 G N 0.395 109.185 108.800 -0.017 0.000 2.353 112 G HA2 0.207 4.167 3.960 -0.000 0.000 0.308 112 G HA3 0.207 4.167 3.960 -0.000 0.000 0.308 112 G C -2.023 172.350 174.900 -0.878 0.000 1.418 112 G CA -1.017 43.854 45.100 -0.381 0.000 0.966 112 G HN 0.063 nan 8.290 nan 0.000 0.638 113 N N 0.304 118.245 118.700 -1.266 0.000 2.516 113 N HA 0.412 5.152 4.740 -0.000 0.000 0.268 113 N C -2.076 173.061 175.510 -0.622 0.000 1.096 113 N CA -1.111 51.445 53.050 -0.824 0.000 0.954 113 N CB 2.969 41.284 38.487 -0.286 0.000 1.676 113 N HN 0.153 nan 8.380 nan 0.000 0.490 114 P HA -0.144 nan 4.420 nan 0.000 0.215 114 P C 1.173 178.494 177.300 0.035 0.000 1.157 114 P CA 1.808 64.967 63.100 0.099 0.000 0.874 114 P CB -0.007 31.812 31.700 0.199 0.000 0.790 115 T N -2.342 112.217 114.554 0.009 0.000 3.118 115 T HA 0.005 4.355 4.350 -0.000 0.000 0.260 115 T C 1.445 176.146 174.700 0.001 0.000 1.139 115 T CA 1.407 63.522 62.100 0.025 0.000 1.085 115 T CB -0.775 68.113 68.868 0.034 0.000 0.934 115 T HN 0.053 nan 8.240 nan 0.000 0.518 116 T N 0.778 115.300 114.554 -0.054 0.000 3.021 116 T HA 0.061 4.411 4.350 -0.000 0.000 0.245 116 T C 2.065 176.739 174.700 -0.043 0.000 1.028 116 T CA 1.062 63.125 62.100 -0.061 0.000 1.139 116 T CB -0.104 68.703 68.868 -0.103 0.000 0.884 116 T HN 0.408 nan 8.240 nan 0.000 0.457 117 V N 0.832 120.723 119.914 -0.038 0.000 2.469 117 V HA -0.119 4.001 4.120 -0.000 0.000 0.251 117 V C 2.380 178.488 176.094 0.023 0.000 1.064 117 V CA 1.242 63.558 62.300 0.026 0.000 1.066 117 V CB -1.601 30.296 31.823 0.124 0.000 0.667 117 V HN 0.275 nan 8.190 nan 0.000 0.461 118 V N 0.268 120.194 119.914 0.019 0.000 2.287 118 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 118 V C 2.553 178.625 176.094 -0.036 0.000 1.053 118 V CA 2.505 64.806 62.300 0.003 0.000 1.027 118 V CB -0.706 31.125 31.823 0.015 0.000 0.646 118 V HN 0.586 nan 8.190 nan 0.000 0.447 119 L N -0.174 121.026 121.223 -0.038 0.000 2.141 119 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 119 L C 2.282 179.116 176.870 -0.059 0.000 1.094 119 L CA 1.795 56.599 54.840 -0.061 0.000 0.763 119 L CB -0.634 41.391 42.059 -0.057 0.000 0.908 119 L HN 0.358 nan 8.230 nan 0.000 0.437 120 E N -0.505 119.672 120.200 -0.038 0.000 2.047 120 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 120 E C 1.994 178.574 176.600 -0.032 0.000 0.987 120 E CA 1.511 57.895 56.400 -0.028 0.000 0.799 120 E CB -0.043 29.656 29.700 -0.002 0.000 0.752 120 E HN 0.624 nan 8.360 nan 0.000 0.449 121 E N 0.772 120.955 120.200 -0.029 0.000 2.072 121 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 121 E C 2.073 178.608 176.600 -0.109 0.000 0.985 121 E CA 0.751 57.127 56.400 -0.041 0.000 0.801 121 E CB -0.054 29.634 29.700 -0.019 0.000 0.750 121 E HN 0.078 nan 8.360 nan 0.000 0.452 122 K N 1.120 121.438 120.400 -0.136 0.000 2.001 122 K HA -0.185 4.135 4.320 -0.000 0.000 0.214 122 K C 2.104 178.617 176.600 -0.145 0.000 1.050 122 K CA 1.412 57.591 56.287 -0.180 0.000 0.934 122 K CB -0.155 32.253 32.500 -0.153 0.000 0.718 122 K HN 0.020 nan 8.250 nan 0.000 0.443 123 I N 0.559 121.062 120.570 -0.112 0.000 2.394 123 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 123 I C 2.206 178.275 176.117 -0.079 0.000 1.136 123 I CA 0.864 62.100 61.300 -0.106 0.000 1.425 123 I CB -0.056 37.883 38.000 -0.102 0.000 1.079 123 I HN 0.166 nan 8.210 nan 0.000 0.425 124 S N 0.370 116.033 115.700 -0.061 0.000 2.382 124 S HA -0.158 4.312 4.470 -0.000 0.000 0.228 124 S C 2.212 176.793 174.600 -0.033 0.000 1.027 124 S CA 1.328 59.509 58.200 -0.032 0.000 0.991 124 S CB -0.229 62.962 63.200 -0.015 0.000 0.823 124 S HN 0.555 nan 8.310 nan 0.000 0.469 125 A N 1.239 124.021 122.820 -0.063 0.000 1.872 125 A HA 0.069 4.389 4.320 -0.000 0.000 0.214 125 A C 2.087 179.640 177.584 -0.051 0.000 1.187 125 A CA 0.923 52.928 52.037 -0.054 0.000 0.614 125 A CB -0.671 18.255 19.000 -0.123 0.000 0.826 125 A HN 0.440 nan 8.150 nan 0.000 0.442 126 L N -0.372 120.806 121.223 -0.075 0.000 2.012 126 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 126 L C 2.360 179.205 176.870 -0.042 0.000 1.073 126 L CA 1.460 56.259 54.840 -0.068 0.000 0.748 126 L CB -0.493 41.510 42.059 -0.094 0.000 0.891 126 L HN 0.408 nan 8.230 nan 0.000 0.431 127 E N -0.128 120.052 120.200 -0.033 0.000 2.481 127 E HA -0.017 4.333 4.350 -0.000 0.000 0.195 127 E C 1.336 177.939 176.600 0.006 0.000 1.047 127 E CA 0.758 57.157 56.400 -0.001 0.000 0.867 127 E CB 0.105 29.817 29.700 0.019 0.000 0.858 127 E HN 0.552 nan 8.360 nan 0.000 0.513 128 G N 1.666 110.464 108.800 -0.002 0.000 2.221 128 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.265 128 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.265 128 G C 0.411 175.320 174.900 0.013 0.000 1.041 128 G CA 0.420 45.524 45.100 0.006 0.000 0.807 128 G HN 0.494 nan 8.290 nan 0.000 0.502 129 A N -1.016 121.811 122.820 0.013 0.000 2.257 129 A HA 0.796 5.116 4.320 -0.000 0.000 0.289 129 A C 1.085 178.680 177.584 0.019 0.000 1.095 129 A CA 0.712 52.760 52.037 0.018 0.000 0.836 129 A CB 0.658 19.670 19.000 0.019 0.000 1.111 129 A HN 0.412 nan 8.150 nan 0.000 0.497 130 E N -0.829 119.383 120.200 0.020 0.000 2.170 130 E HA 0.095 4.445 4.350 -0.000 0.000 0.191 130 E C 0.207 176.821 176.600 0.022 0.000 0.981 130 E CA 0.917 57.330 56.400 0.021 0.000 0.830 130 E CB 0.189 29.901 29.700 0.019 0.000 0.775 130 E HN 0.627 nan 8.360 nan 0.000 0.470 131 S N -1.183 114.528 115.700 0.020 0.000 2.558 131 S HA 0.329 4.799 4.470 -0.000 0.000 0.277 131 S C -1.216 173.390 174.600 0.011 0.000 1.143 131 S CA -0.818 57.394 58.200 0.019 0.000 0.865 131 S CB 1.944 65.157 63.200 0.022 0.000 1.102 131 S HN -0.054 nan 8.310 nan 0.000 0.454 132 T N 3.171 117.728 114.554 0.005 0.000 2.876 132 T HA 0.665 5.015 4.350 -0.000 0.000 0.289 132 T C -1.341 173.348 174.700 -0.018 0.000 1.014 132 T CA -0.417 61.679 62.100 -0.007 0.000 0.986 132 T CB 1.317 70.176 68.868 -0.016 0.000 1.021 132 T HN 0.686 nan 8.240 nan 0.000 0.458 133 L N 3.668 124.867 121.223 -0.040 0.000 2.346 133 L HA 0.778 5.118 4.340 -0.000 0.000 0.276 133 L C -1.648 175.158 176.870 -0.106 0.000 1.006 133 L CA -0.588 54.205 54.840 -0.079 0.000 0.817 133 L CB 1.192 43.179 42.059 -0.121 0.000 1.272 133 L HN 0.583 nan 8.230 nan 0.000 0.421 134 L N 5.188 126.339 121.223 -0.120 0.000 2.346 134 L HA 0.633 4.973 4.340 -0.000 0.000 0.276 134 L C -0.377 176.398 176.870 -0.159 0.000 1.006 134 L CA -0.040 54.734 54.840 -0.110 0.000 0.817 134 L CB 1.875 43.895 42.059 -0.066 0.000 1.272 134 L HN 0.752 nan 8.230 nan 0.000 0.421 135 M N 0.826 120.347 119.600 -0.133 0.000 2.775 135 M HA 0.513 4.993 4.480 -0.000 0.000 0.296 135 M C 0.941 177.221 176.300 -0.034 0.000 1.248 135 M CA -0.321 54.921 55.300 -0.096 0.000 0.800 135 M CB 1.608 34.130 32.600 -0.131 0.000 1.765 135 M HN 0.554 nan 8.290 nan 0.000 0.472 136 A N -0.066 122.756 122.820 0.004 0.000 1.972 136 A HA 0.074 4.394 4.320 -0.000 0.000 0.219 136 A C 0.706 178.266 177.584 -0.040 0.000 1.169 136 A CA 1.908 53.939 52.037 -0.010 0.000 0.635 136 A CB -0.545 18.458 19.000 0.004 0.000 0.810 136 A HN 0.831 nan 8.150 nan 0.000 0.446 137 S N -5.190 110.478 115.700 -0.053 0.000 2.636 137 S HA 0.512 4.982 4.470 -0.000 0.000 0.268 137 S C 0.950 175.496 174.600 -0.089 0.000 1.159 137 S CA 0.139 58.294 58.200 -0.074 0.000 0.815 137 S CB 0.708 63.865 63.200 -0.073 0.000 1.130 137 S HN 0.820 nan 8.310 nan 0.000 0.471 138 G N 0.787 109.522 108.800 -0.109 0.000 2.446 138 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.217 138 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.217 138 G C 1.233 176.060 174.900 -0.123 0.000 1.168 138 G CA 1.238 46.266 45.100 -0.119 0.000 0.771 138 G HN 0.537 nan 8.290 nan 0.000 0.551 139 M N 0.367 119.893 119.600 -0.123 0.000 2.108 139 M HA -0.077 4.403 4.480 -0.000 0.000 0.261 139 M C 2.705 178.906 176.300 -0.165 0.000 1.066 139 M CA 0.647 55.872 55.300 -0.125 0.000 1.107 139 M CB -1.647 30.905 32.600 -0.079 0.000 1.356 139 M HN 0.391 nan 8.290 nan 0.000 0.406 140 C N 0.336 119.560 119.300 -0.125 0.000 2.413 140 C HA -0.135 4.325 4.460 -0.000 0.000 0.276 140 C C 2.933 177.848 174.990 -0.125 0.000 1.248 140 C CA 1.324 60.275 59.018 -0.112 0.000 1.742 140 C CB -1.231 26.474 27.740 -0.059 0.000 2.017 140 C HN 0.611 nan 8.230 nan 0.000 0.481 141 A N 0.572 123.321 122.820 -0.118 0.000 1.845 141 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 141 A C 2.335 179.840 177.584 -0.132 0.000 1.195 141 A CA 2.658 54.628 52.037 -0.111 0.000 0.616 141 A CB -1.171 17.779 19.000 -0.083 0.000 0.832 141 A HN 0.701 nan 8.150 nan 0.000 0.443 142 S N -0.303 115.302 115.700 -0.158 0.000 2.353 142 S HA -0.190 4.280 4.470 -0.000 0.000 0.222 142 S C 2.020 176.439 174.600 -0.303 0.000 1.035 142 S CA 1.875 59.932 58.200 -0.238 0.000 1.025 142 S CB -1.137 61.912 63.200 -0.251 0.000 0.902 142 S HN 0.629 nan 8.310 nan 0.000 0.440 143 T N 2.517 116.828 114.554 -0.406 0.000 2.597 143 T HA -0.133 4.216 4.350 -0.000 0.000 0.267 143 T C 1.967 176.503 174.700 -0.273 0.000 1.053 143 T CA 1.800 63.524 62.100 -0.627 0.000 1.165 143 T CB -0.669 67.801 68.868 -0.663 0.000 0.863 143 T HN 0.218 nan 8.240 nan 0.000 0.427 144 V N 2.258 122.076 119.914 -0.159 0.000 2.343 144 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 144 V C 2.492 178.566 176.094 -0.033 0.000 1.051 144 V CA 1.906 64.176 62.300 -0.049 0.000 1.036 144 V CB -0.698 31.118 31.823 -0.012 0.000 0.654 144 V HN 0.537 nan 8.190 nan 0.000 0.451 145 M N -0.465 119.094 119.600 -0.068 0.000 2.117 145 M HA -0.169 4.311 4.480 -0.000 0.000 0.262 145 M C 2.133 178.414 176.300 -0.032 0.000 1.065 145 M CA 2.088 57.358 55.300 -0.049 0.000 1.114 145 M CB -0.416 32.145 32.600 -0.065 0.000 1.361 145 M HN 0.304 nan 8.290 nan 0.000 0.408 146 L N 0.401 121.597 121.223 -0.045 0.000 2.005 146 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 146 L C 2.509 179.425 176.870 0.076 0.000 1.072 146 L CA 1.030 55.882 54.840 0.018 0.000 0.744 146 L CB -0.672 41.456 42.059 0.115 0.000 0.895 146 L HN 0.328 nan 8.230 nan 0.000 0.433 147 L N -0.588 120.707 121.223 0.121 0.000 2.349 147 L HA -0.197 4.143 4.340 -0.000 0.000 0.220 147 L C 2.498 179.407 176.870 0.064 0.000 1.130 147 L CA 0.889 55.799 54.840 0.117 0.000 0.791 147 L CB -0.491 41.655 42.059 0.145 0.000 0.918 147 L HN 0.282 nan 8.230 nan 0.000 0.444 148 A N -0.771 122.075 122.820 0.044 0.000 1.973 148 A HA 0.113 4.433 4.320 -0.000 0.000 0.210 148 A C 2.072 179.673 177.584 0.029 0.000 1.200 148 A CA 0.312 52.368 52.037 0.032 0.000 0.707 148 A CB -0.065 18.949 19.000 0.022 0.000 0.862 148 A HN 0.287 nan 8.150 nan 0.000 0.461 149 L N -0.209 121.031 121.223 0.028 0.000 2.168 149 L HA 0.088 4.428 4.340 -0.000 0.000 0.203 149 L C 0.182 177.074 176.870 0.038 0.000 1.078 149 L CA 0.220 55.080 54.840 0.033 0.000 0.780 149 L CB -0.169 41.912 42.059 0.035 0.000 0.939 149 L HN 0.038 nan 8.230 nan 0.000 0.451 150 V N 2.092 122.027 119.914 0.036 0.000 2.427 150 V HA 0.176 4.296 4.120 -0.000 0.000 0.268 150 V C -1.946 174.167 176.094 0.033 0.000 1.046 150 V CA -1.307 61.015 62.300 0.036 0.000 0.970 150 V CB 0.337 32.176 31.823 0.026 0.000 1.001 150 V HN 0.060 nan 8.190 nan 0.000 0.476 151 P HA 0.375 nan 4.420 nan 0.000 0.276 151 P C -0.353 176.963 177.300 0.026 0.000 1.261 151 P CA -0.485 62.633 63.100 0.030 0.000 0.800 151 P CB 0.604 32.323 31.700 0.032 0.000 1.066 152 A N 0.645 123.478 122.820 0.022 0.000 2.498 152 A HA 0.422 4.742 4.320 -0.000 0.000 0.239 152 A C 1.512 179.110 177.584 0.023 0.000 1.068 152 A CA 0.696 52.743 52.037 0.017 0.000 0.766 152 A CB -1.536 17.472 19.000 0.014 0.000 1.003 152 A HN 0.892 nan 8.150 nan 0.000 0.497 153 G N 1.383 110.197 108.800 0.023 0.000 2.220 153 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.269 153 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.269 153 G C 1.047 175.981 174.900 0.056 0.000 0.977 153 G CA 0.873 45.994 45.100 0.034 0.000 0.634 153 G HN 1.981 nan 8.290 nan 0.000 0.539 154 G N -0.910 107.924 108.800 0.057 0.000 2.684 154 G HA2 0.479 4.439 3.960 -0.000 0.000 0.255 154 G HA3 0.479 4.439 3.960 -0.000 0.000 0.255 154 G C -0.310 174.671 174.900 0.135 0.000 1.219 154 G CA 0.387 45.538 45.100 0.085 0.000 0.901 154 G HN 0.778 nan 8.290 nan 0.000 0.548 155 H N -1.180 117.913 119.070 0.037 0.000 2.569 155 H HA 0.675 5.231 4.556 -0.000 0.000 0.357 155 H C -0.695 174.673 175.328 0.066 0.000 1.153 155 H CA -0.810 55.265 56.048 0.046 0.000 1.193 155 H CB 1.449 31.239 29.762 0.047 0.000 1.602 155 H HN 0.306 nan 8.280 nan 0.000 0.523 156 I N 4.197 124.516 120.570 -0.420 0.000 2.785 156 I HA 0.425 4.595 4.170 -0.000 0.000 0.302 156 I C -1.110 174.879 176.117 -0.214 0.000 1.069 156 I CA -1.088 60.100 61.300 -0.186 0.000 1.045 156 I CB 2.041 39.983 38.000 -0.097 0.000 1.236 156 I HN 0.348 nan 8.210 nan 0.000 0.429 157 V N 4.098 124.057 119.914 0.074 0.000 2.531 157 V HA 0.623 4.743 4.120 -0.000 0.000 0.301 157 V C -0.241 176.052 176.094 0.333 0.000 1.034 157 V CA -0.319 62.113 62.300 0.220 0.000 0.865 157 V CB 1.914 33.941 31.823 0.339 0.000 0.995 157 V HN 0.915 nan 8.190 nan 0.000 0.424 158 T N -0.198 114.513 114.554 0.262 0.000 2.787 158 T HA 0.666 5.016 4.350 -0.000 0.000 0.297 158 T C -0.169 174.655 174.700 0.206 0.000 1.221 158 T CA -0.285 61.935 62.100 0.199 0.000 1.006 158 T CB 1.907 70.878 68.868 0.172 0.000 1.328 158 T HN 0.794 nan 8.240 nan 0.000 0.509 159 T N -1.588 113.045 114.554 0.132 0.000 2.881 159 T HA 0.435 4.785 4.350 -0.000 0.000 0.278 159 T C 1.556 176.285 174.700 0.049 0.000 0.982 159 T CA 0.170 62.335 62.100 0.110 0.000 0.989 159 T CB 0.717 69.634 68.868 0.081 0.000 1.058 159 T HN 0.965 nan 8.240 nan 0.000 0.529 160 T N -1.845 112.722 114.554 0.022 0.000 3.055 160 T HA 0.042 4.392 4.350 -0.000 0.000 0.265 160 T C 0.799 175.384 174.700 -0.192 0.000 1.111 160 T CA 0.773 62.815 62.100 -0.096 0.000 1.118 160 T CB -0.420 68.441 68.868 -0.011 0.000 0.909 160 T HN 0.640 nan 8.240 nan 0.000 0.501 161 D N 0.318 120.687 120.400 -0.052 0.000 2.328 161 D HA 0.225 4.865 4.640 -0.000 0.000 0.221 161 D C 0.500 176.816 176.300 0.026 0.000 1.072 161 D CA -0.286 53.707 54.000 -0.012 0.000 0.850 161 D CB -0.375 40.456 40.800 0.051 0.000 0.922 161 D HN 0.419 nan 8.370 nan 0.000 0.516 162 C N 1.294 120.611 119.300 0.027 0.000 2.641 162 C HA -0.094 4.366 4.460 -0.000 0.000 0.412 162 C C 0.599 175.687 174.990 0.163 0.000 1.312 162 C CA -0.396 58.690 59.018 0.114 0.000 1.838 162 C CB -0.589 27.234 27.740 0.138 0.000 2.682 162 C HN 0.364 nan 8.230 nan 0.000 0.627 163 Y N 4.865 125.238 120.300 0.122 0.000 2.721 163 Y HA 0.123 4.673 4.550 -0.000 0.000 0.329 163 Y C 1.490 177.445 175.900 0.091 0.000 1.211 163 Y CA 0.908 59.082 58.100 0.124 0.000 1.512 163 Y CB 0.203 38.749 38.460 0.143 0.000 1.249 163 Y HN 0.877 nan 8.280 nan 0.000 0.549 164 R N 3.833 124.069 120.500 -0.440 0.000 2.154 164 R HA -0.313 4.027 4.340 -0.000 0.000 0.236 164 R C 1.972 178.100 176.300 -0.287 0.000 1.121 164 R CA 2.837 58.716 56.100 -0.369 0.000 0.915 164 R CB -0.233 29.752 30.300 -0.525 0.000 0.856 164 R HN 0.768 nan 8.270 nan 0.000 0.431 165 K N -0.867 119.264 120.400 -0.448 0.000 2.074 165 K HA -0.121 4.199 4.320 -0.000 0.000 0.209 165 K C 2.065 178.720 176.600 0.092 0.000 1.048 165 K CA 2.361 58.590 56.287 -0.097 0.000 0.926 165 K CB -0.383 32.143 32.500 0.044 0.000 0.713 165 K HN 0.337 nan 8.250 nan 0.000 0.444 166 T N -0.213 114.469 114.554 0.215 0.000 2.788 166 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 166 T C 1.782 176.597 174.700 0.192 0.000 1.044 166 T CA 1.530 63.768 62.100 0.229 0.000 1.139 166 T CB -0.202 68.844 68.868 0.296 0.000 0.867 166 T HN 0.221 nan 8.240 nan 0.000 0.454 167 R N 0.983 121.560 120.500 0.128 0.000 2.073 167 R HA 0.032 4.372 4.340 -0.000 0.000 0.234 167 R C 2.259 178.605 176.300 0.077 0.000 1.134 167 R CA 1.310 57.464 56.100 0.089 0.000 0.952 167 R CB -0.639 29.686 30.300 0.042 0.000 0.850 167 R HN 0.387 nan 8.270 nan 0.000 0.433 168 I N 0.043 120.654 120.570 0.068 0.000 2.163 168 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 168 I C 2.106 178.278 176.117 0.091 0.000 1.085 168 I CA 1.517 62.854 61.300 0.062 0.000 1.347 168 I CB -0.449 37.578 38.000 0.046 0.000 1.044 168 I HN 0.198 nan 8.210 nan 0.000 0.408 169 F N 1.847 121.793 119.950 -0.007 0.000 2.126 169 F HA -0.236 4.291 4.527 -0.000 0.000 0.299 169 F C 2.263 178.052 175.800 -0.019 0.000 1.096 169 F CA 1.733 59.725 58.000 -0.014 0.000 1.255 169 F CB -0.300 38.688 39.000 -0.021 0.000 0.997 169 F HN -0.079 nan 8.300 nan 0.000 0.479 170 I N -0.159 120.380 120.570 -0.052 0.000 2.546 170 I HA -0.195 3.975 4.170 -0.000 0.000 0.255 170 I C 1.752 177.787 176.117 -0.137 0.000 1.163 170 I CA 1.321 62.529 61.300 -0.154 0.000 1.457 170 I CB -0.495 37.498 38.000 -0.011 0.000 1.092 170 I HN 0.202 nan 8.210 nan 0.000 0.434 171 E N -0.176 119.982 120.200 -0.069 0.000 2.474 171 E HA -0.030 4.320 4.350 -0.000 0.000 0.195 171 E C 1.568 178.135 176.600 -0.055 0.000 1.039 171 E CA 0.981 57.356 56.400 -0.041 0.000 0.881 171 E CB 0.352 30.058 29.700 0.010 0.000 0.970 171 E HN 0.548 nan 8.360 nan 0.000 0.486 172 T N -2.943 111.555 114.554 -0.094 0.000 2.992 172 T HA 0.160 4.510 4.350 -0.000 0.000 0.255 172 T C 1.461 176.087 174.700 -0.123 0.000 0.938 172 T CA -0.268 61.786 62.100 -0.077 0.000 0.895 172 T CB 0.265 69.115 68.868 -0.030 0.000 1.221 172 T HN -0.085 nan 8.240 nan 0.000 0.512 173 I N 1.076 121.493 120.570 -0.255 0.000 3.194 173 I HA 0.356 4.526 4.170 -0.000 0.000 0.271 173 I C 2.342 178.249 176.117 -0.350 0.000 1.150 173 I CA 0.292 61.408 61.300 -0.308 0.000 1.440 173 I CB -1.045 36.687 38.000 -0.447 0.000 1.276 173 I HN 0.190 nan 8.210 nan 0.000 0.457 174 L N 2.113 123.030 121.223 -0.510 0.000 2.079 174 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 174 L C -0.235 176.532 176.870 -0.171 0.000 1.081 174 L CA 1.550 56.186 54.840 -0.340 0.000 0.752 174 L CB -2.112 39.741 42.059 -0.344 0.000 0.896 174 L HN 0.182 nan 8.230 nan 0.000 0.433 175 P HA -0.194 nan 4.420 nan 0.000 0.218 175 P C 1.207 178.474 177.300 -0.056 0.000 1.148 175 P CA 1.400 64.456 63.100 -0.073 0.000 0.822 175 P CB -0.081 31.584 31.700 -0.058 0.000 0.784 176 K N -0.441 119.917 120.400 -0.070 0.000 2.211 176 K HA -0.048 4.272 4.320 -0.000 0.000 0.204 176 K C 1.840 178.421 176.600 -0.032 0.000 1.047 176 K CA 1.220 57.480 56.287 -0.044 0.000 0.935 176 K CB -0.312 32.160 32.500 -0.046 0.000 0.728 176 K HN 0.278 nan 8.250 nan 0.000 0.452 177 M N -0.644 118.931 119.600 -0.042 0.000 2.453 177 M HA 0.175 4.655 4.480 -0.000 0.000 0.239 177 M C 0.822 177.114 176.300 -0.013 0.000 1.151 177 M CA 0.449 55.735 55.300 -0.023 0.000 0.989 177 M CB 0.789 33.374 32.600 -0.024 0.000 1.548 177 M HN 0.328 nan 8.290 nan 0.000 0.479 178 G N 2.056 110.848 108.800 -0.013 0.000 2.179 178 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 178 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 178 G C 0.117 175.023 174.900 0.011 0.000 0.977 178 G CA -0.206 44.895 45.100 0.002 0.000 0.641 178 G HN 0.502 nan 8.290 nan 0.000 0.533 179 I N 1.938 122.503 120.570 -0.007 0.000 2.517 179 I HA 0.382 4.552 4.170 -0.000 0.000 0.285 179 I C 1.059 177.179 176.117 0.004 0.000 1.106 179 I CA 0.705 62.005 61.300 -0.001 0.000 1.402 179 I CB 1.230 39.208 38.000 -0.038 0.000 1.399 179 I HN 0.174 nan 8.210 nan 0.000 0.535 180 T N 5.364 119.959 114.554 0.067 0.000 2.925 180 T HA 0.824 5.174 4.350 -0.000 0.000 0.285 180 T C -0.532 174.115 174.700 -0.088 0.000 1.021 180 T CA -0.534 61.630 62.100 0.107 0.000 1.042 180 T CB 1.272 70.307 68.868 0.278 0.000 1.037 180 T HN 0.675 nan 8.240 nan 0.000 0.481 181 A N 2.396 125.146 122.820 -0.116 0.000 2.413 181 A HA 0.748 5.068 4.320 -0.000 0.000 0.307 181 A C -0.311 177.217 177.584 -0.092 0.000 1.087 181 A CA -0.741 51.117 52.037 -0.298 0.000 0.750 181 A CB 1.904 20.833 19.000 -0.118 0.000 1.296 181 A HN 0.780 nan 8.150 nan 0.000 0.423 182 T N 1.299 115.798 114.554 -0.091 0.000 2.809 182 T HA 0.507 4.856 4.350 -0.000 0.000 0.284 182 T C -0.902 173.867 174.700 0.116 0.000 0.992 182 T CA -0.193 61.992 62.100 0.141 0.000 0.957 182 T CB 1.004 70.068 68.868 0.327 0.000 0.942 182 T HN 0.492 nan 8.240 nan 0.000 0.439 183 V N 6.378 126.363 119.914 0.119 0.000 2.370 183 V HA 0.568 4.688 4.120 -0.000 0.000 0.279 183 V C 0.266 176.435 176.094 0.125 0.000 1.029 183 V CA -0.745 61.629 62.300 0.123 0.000 0.870 183 V CB 0.551 32.444 31.823 0.117 0.000 0.984 183 V HN 0.805 nan 8.190 nan 0.000 0.451 184 I N 0.616 121.264 120.570 0.131 0.000 2.910 184 I HA 0.660 4.830 4.170 -0.000 0.000 0.310 184 I C -0.144 176.037 176.117 0.106 0.000 1.043 184 I CA -0.786 60.580 61.300 0.109 0.000 1.053 184 I CB 1.891 39.944 38.000 0.089 0.000 1.242 184 I HN 0.501 nan 8.210 nan 0.000 0.452 185 D N 3.265 123.715 120.400 0.084 0.000 2.382 185 D HA 0.192 4.832 4.640 -0.000 0.000 0.245 185 D C -1.817 174.529 176.300 0.077 0.000 1.120 185 D CA -1.445 52.599 54.000 0.073 0.000 0.890 185 D CB 1.942 42.775 40.800 0.055 0.000 1.201 185 D HN 0.335 nan 8.370 nan 0.000 0.433 186 P HA -0.170 nan 4.420 nan 0.000 0.216 186 P C 0.758 178.101 177.300 0.072 0.000 1.154 186 P CA 1.785 64.937 63.100 0.087 0.000 0.865 186 P CB 0.149 31.890 31.700 0.069 0.000 0.789 187 A N -0.974 121.877 122.820 0.052 0.000 1.935 187 A HA -0.078 4.242 4.320 -0.000 0.000 0.214 187 A C 1.328 178.931 177.584 0.032 0.000 1.178 187 A CA 0.527 52.591 52.037 0.044 0.000 0.640 187 A CB -1.260 17.766 19.000 0.043 0.000 0.825 187 A HN 0.069 nan 8.150 nan 0.000 0.447 188 D N 0.874 121.291 120.400 0.028 0.000 2.422 188 D HA 0.076 4.716 4.640 -0.000 0.000 0.283 188 D C 0.997 177.292 176.300 -0.008 0.000 1.428 188 D CA 0.259 54.268 54.000 0.015 0.000 1.117 188 D CB 0.441 41.254 40.800 0.022 0.000 1.120 188 D HN 0.074 nan 8.370 nan 0.000 0.543 189 V N 3.572 123.477 119.914 -0.015 0.000 2.788 189 V HA -0.010 4.110 4.120 -0.000 0.000 0.251 189 V C 2.438 178.504 176.094 -0.047 0.000 1.068 189 V CA 1.400 63.673 62.300 -0.045 0.000 1.090 189 V CB -0.052 31.753 31.823 -0.030 0.000 0.710 189 V HN 0.608 nan 8.190 nan 0.000 0.467 190 G N 0.231 109.017 108.800 -0.024 0.000 2.408 190 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 190 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 190 G C 1.756 176.643 174.900 -0.021 0.000 1.150 190 G CA 0.990 46.079 45.100 -0.020 0.000 0.776 190 G HN 0.566 nan 8.290 nan 0.000 0.542 191 A N 0.423 123.234 122.820 -0.015 0.000 1.933 191 A HA 0.056 4.376 4.320 -0.000 0.000 0.218 191 A C 2.346 179.916 177.584 -0.023 0.000 1.175 191 A CA 1.663 53.697 52.037 -0.005 0.000 0.628 191 A CB -0.397 18.611 19.000 0.013 0.000 0.814 191 A HN 0.450 nan 8.150 nan 0.000 0.444 192 L N -0.156 121.026 121.223 -0.068 0.000 2.027 192 L HA -0.115 4.225 4.340 -0.000 0.000 0.206 192 L C 2.261 179.071 176.870 -0.100 0.000 1.074 192 L CA 2.615 57.373 54.840 -0.136 0.000 0.745 192 L CB -0.550 41.341 42.059 -0.280 0.000 0.898 192 L HN 0.561 nan 8.230 nan 0.000 0.433 193 E N -0.880 119.272 120.200 -0.079 0.000 2.110 193 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 193 E C 2.154 178.737 176.600 -0.029 0.000 0.988 193 E CA 1.369 57.737 56.400 -0.053 0.000 0.804 193 E CB -0.148 29.528 29.700 -0.041 0.000 0.745 193 E HN 0.458 nan 8.360 nan 0.000 0.458 194 L N 0.701 121.912 121.223 -0.021 0.000 1.988 194 L HA -0.070 4.269 4.340 -0.000 0.000 0.207 194 L C 2.288 179.156 176.870 -0.003 0.000 1.071 194 L CA 2.218 57.053 54.840 -0.009 0.000 0.744 194 L CB -0.835 41.222 42.059 -0.003 0.000 0.893 194 L HN 0.114 nan 8.230 nan 0.000 0.433 195 A N -0.577 122.247 122.820 0.007 0.000 1.948 195 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 195 A C 2.176 179.777 177.584 0.028 0.000 1.177 195 A CA 1.902 53.958 52.037 0.032 0.000 0.636 195 A CB -1.015 18.029 19.000 0.074 0.000 0.815 195 A HN 0.452 nan 8.150 nan 0.000 0.449 196 L N 0.142 121.370 121.223 0.010 0.000 2.187 196 L HA -0.147 4.193 4.340 -0.000 0.000 0.213 196 L C 1.935 178.811 176.870 0.010 0.000 1.100 196 L CA 1.653 56.500 54.840 0.012 0.000 0.765 196 L CB -1.281 40.768 42.059 -0.016 0.000 0.904 196 L HN 0.469 nan 8.230 nan 0.000 0.437 197 N N -1.403 117.297 118.700 -0.000 0.000 2.428 197 N HA -0.051 4.689 4.740 -0.000 0.000 0.181 197 N C 1.575 177.078 175.510 -0.011 0.000 1.028 197 N CA 0.353 53.401 53.050 -0.003 0.000 0.877 197 N CB 0.240 38.724 38.487 -0.005 0.000 1.064 197 N HN 0.455 nan 8.380 nan 0.000 0.434 198 Q N 1.265 121.055 119.800 -0.018 0.000 1.895 198 Q HA -0.108 4.232 4.340 -0.000 0.000 0.217 198 Q C 0.290 176.257 176.000 -0.055 0.000 1.003 198 Q CA 1.288 57.071 55.803 -0.033 0.000 0.871 198 Q CB -0.306 28.410 28.738 -0.037 0.000 0.941 198 Q HN 0.152 nan 8.270 nan 0.000 0.421 199 K N 0.952 121.294 120.400 -0.097 0.000 2.127 199 K HA 0.209 4.528 4.320 -0.000 0.000 0.240 199 K C -0.185 176.379 176.600 -0.060 0.000 1.024 199 K CA -0.421 55.778 56.287 -0.147 0.000 0.918 199 K CB 0.588 32.840 32.500 -0.412 0.000 1.108 199 K HN -0.087 nan 8.250 nan 0.000 0.485 200 K N 1.831 122.213 120.400 -0.031 0.000 2.257 200 K HA 0.152 4.472 4.320 -0.000 0.000 0.270 200 K C -0.973 175.685 176.600 0.098 0.000 1.098 200 K CA -0.336 55.970 56.287 0.033 0.000 0.943 200 K CB 0.328 32.847 32.500 0.031 0.000 1.316 200 K HN 0.335 nan 8.250 nan 0.000 0.447 201 V N 4.677 124.669 119.914 0.129 0.000 2.529 201 V HA -0.059 4.061 4.120 -0.000 0.000 0.292 201 V C 1.181 177.365 176.094 0.150 0.000 1.028 201 V CA 0.323 62.739 62.300 0.193 0.000 1.074 201 V CB 0.759 32.691 31.823 0.181 0.000 0.958 201 V HN 0.806 nan 8.190 nan 0.000 0.481 202 N N 3.032 121.822 118.700 0.150 0.000 2.305 202 N HA 0.296 5.036 4.740 -0.000 0.000 0.179 202 N C -0.004 175.583 175.510 0.127 0.000 1.019 202 N CA 0.326 53.447 53.050 0.118 0.000 0.869 202 N CB 0.401 38.947 38.487 0.098 0.000 1.000 202 N HN 0.649 nan 8.380 nan 0.000 0.431 203 L N -1.122 120.188 121.223 0.145 0.000 2.591 203 L HA 0.426 4.766 4.340 -0.000 0.000 0.257 203 L C -2.018 174.995 176.870 0.239 0.000 0.935 203 L CA -0.897 54.047 54.840 0.174 0.000 0.873 203 L CB 1.324 43.462 42.059 0.132 0.000 1.397 203 L HN -0.150 nan 8.230 nan 0.000 0.414 204 F N 5.289 125.300 119.950 0.102 0.000 2.385 204 F HA 0.627 5.154 4.527 -0.000 0.000 0.360 204 F C -1.518 174.370 175.800 0.147 0.000 1.122 204 F CA -1.080 56.977 58.000 0.096 0.000 1.090 204 F CB 1.201 40.228 39.000 0.045 0.000 1.150 204 F HN 0.424 nan 8.300 nan 0.000 0.472 205 F N 5.949 125.581 119.950 -0.530 0.000 2.482 205 F HA 0.679 5.206 4.527 -0.000 0.000 0.331 205 F C -0.722 174.685 175.800 -0.655 0.000 1.115 205 F CA -0.101 57.597 58.000 -0.503 0.000 0.955 205 F CB 1.653 40.536 39.000 -0.195 0.000 1.136 205 F HN 0.609 nan 8.300 nan 0.000 0.452 206 T N 4.622 118.295 114.554 -1.468 0.000 2.786 206 T HA 0.338 4.688 4.350 -0.000 0.000 0.316 206 T C -1.770 172.411 174.700 -0.864 0.000 1.503 206 T CA -0.761 60.706 62.100 -1.055 0.000 1.019 206 T CB 1.391 69.850 68.868 -0.682 0.000 1.415 206 T HN 0.788 nan 8.240 nan 0.000 0.496 207 E N 0.807 120.714 120.200 -0.489 0.000 2.222 207 E HA 0.705 5.055 4.350 -0.000 0.000 0.267 207 E C -1.042 175.480 176.600 -0.130 0.000 0.963 207 E CA -1.027 55.217 56.400 -0.260 0.000 0.837 207 E CB 1.954 31.604 29.700 -0.084 0.000 1.183 207 E HN 0.472 nan 8.360 nan 0.000 0.403 208 S N 1.752 117.413 115.700 -0.065 0.000 2.550 208 S HA 0.313 4.783 4.470 -0.000 0.000 0.274 208 S C -2.855 171.744 174.600 -0.001 0.000 1.110 208 S CA -1.009 57.170 58.200 -0.035 0.000 1.013 208 S CB 1.022 64.194 63.200 -0.046 0.000 1.152 208 S HN 0.316 nan 8.310 nan 0.000 0.450 209 P HA 0.217 nan 4.420 nan 0.000 0.271 209 P C -0.105 177.145 177.300 -0.084 0.000 1.238 209 P CA -0.027 63.026 63.100 -0.079 0.000 0.794 209 P CB 0.428 32.016 31.700 -0.188 0.000 0.959 210 T N 0.277 114.739 114.554 -0.153 0.000 2.944 210 T HA 0.369 4.719 4.350 -0.000 0.000 0.284 210 T C -0.266 174.261 174.700 -0.290 0.000 1.010 210 T CA -0.370 61.668 62.100 -0.104 0.000 1.025 210 T CB 0.157 69.016 68.868 -0.015 0.000 1.079 210 T HN 0.347 nan 8.240 nan 0.000 0.516 211 N N 1.323 119.977 118.700 -0.076 0.000 2.372 211 N HA 0.480 5.220 4.740 -0.000 0.000 0.291 211 N C -2.095 173.334 175.510 -0.135 0.000 1.024 211 N CA -1.913 51.084 53.050 -0.088 0.000 0.873 211 N CB 1.883 40.589 38.487 0.365 0.000 1.206 211 N HN 0.197 nan 8.380 nan 0.000 0.486 212 P HA 0.209 nan 4.420 nan 0.000 0.275 212 P C -0.306 176.593 177.300 -0.667 0.000 1.310 212 P CA 0.128 62.905 63.100 -0.538 0.000 0.904 212 P CB 0.067 31.425 31.700 -0.569 0.000 1.381 213 F N 0.323 120.106 119.950 -0.278 0.000 2.692 213 F HA 0.280 4.807 4.527 -0.000 0.000 0.303 213 F C 1.181 176.944 175.800 -0.062 0.000 1.114 213 F CA -0.478 57.334 58.000 -0.313 0.000 1.361 213 F CB -0.914 37.846 39.000 -0.400 0.000 1.063 213 F HN -0.308 nan 8.300 nan 0.000 0.550 214 L N 0.386 121.552 121.223 -0.094 0.000 3.941 214 L HA -0.311 4.029 4.340 -0.000 0.000 0.455 214 L C 0.439 177.358 176.870 0.082 0.000 1.179 214 L CA 0.167 54.918 54.840 -0.148 0.000 0.782 214 L CB -1.465 40.481 42.059 -0.189 0.000 1.679 214 L HN 0.138 nan 8.230 nan 0.000 0.871 215 R N -0.283 120.298 120.500 0.136 0.000 2.594 215 R HA 0.436 4.776 4.340 -0.000 0.000 0.272 215 R C 0.044 176.405 176.300 0.101 0.000 1.074 215 R CA -0.213 56.010 56.100 0.206 0.000 1.105 215 R CB 0.939 31.314 30.300 0.124 0.000 1.008 215 R HN 0.260 nan 8.270 nan 0.000 0.472 216 C N 1.391 120.764 119.300 0.122 0.000 2.529 216 C HA 0.622 5.082 4.460 -0.000 0.000 0.329 216 C C 0.107 175.113 174.990 0.028 0.000 1.194 216 C CA -0.733 58.304 59.018 0.033 0.000 1.779 216 C CB 1.918 29.654 27.740 -0.008 0.000 2.322 216 C HN 0.453 nan 8.230 nan 0.000 0.500 217 V N 1.701 121.625 119.914 0.017 0.000 2.540 217 V HA 0.273 4.393 4.120 -0.000 0.000 0.302 217 V C -0.167 175.937 176.094 0.018 0.000 1.035 217 V CA -0.189 62.134 62.300 0.038 0.000 0.873 217 V CB 1.774 33.650 31.823 0.089 0.000 0.992 217 V HN 0.891 nan 8.190 nan 0.000 0.428 218 D N 4.100 124.507 120.400 0.010 0.000 2.429 218 D HA 0.097 4.737 4.640 -0.000 0.000 0.253 218 D C 1.198 177.506 176.300 0.014 0.000 1.294 218 D CA 0.342 54.342 54.000 0.000 0.000 1.063 218 D CB 0.435 41.236 40.800 0.002 0.000 1.096 218 D HN 0.491 nan 8.370 nan 0.000 0.516 219 I N 2.139 122.717 120.570 0.014 0.000 2.118 219 I HA -0.291 3.879 4.170 -0.000 0.000 0.241 219 I C 2.408 178.528 176.117 0.005 0.000 1.070 219 I CA 1.122 62.434 61.300 0.019 0.000 1.327 219 I CB -0.124 37.880 38.000 0.007 0.000 1.034 219 I HN 0.444 nan 8.210 nan 0.000 0.405 220 E N 0.634 120.835 120.200 0.002 0.000 2.070 220 E HA -0.287 4.063 4.350 -0.000 0.000 0.197 220 E C 2.165 178.759 176.600 -0.009 0.000 1.004 220 E CA 1.702 58.102 56.400 0.001 0.000 0.805 220 E CB -0.066 29.638 29.700 0.007 0.000 0.744 220 E HN 0.328 nan 8.360 nan 0.000 0.451 221 L N 0.335 121.553 121.223 -0.009 0.000 1.973 221 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 221 L C 2.390 179.234 176.870 -0.044 0.000 1.073 221 L CA 1.419 56.248 54.840 -0.018 0.000 0.746 221 L CB -0.892 41.161 42.059 -0.009 0.000 0.891 221 L HN -0.023 nan 8.230 nan 0.000 0.433 222 V N -0.232 119.653 119.914 -0.047 0.000 2.317 222 V HA -0.366 3.754 4.120 -0.000 0.000 0.251 222 V C 2.708 178.737 176.094 -0.108 0.000 1.065 222 V CA 2.074 64.319 62.300 -0.092 0.000 1.049 222 V CB -0.762 31.047 31.823 -0.023 0.000 0.651 222 V HN 0.604 nan 8.190 nan 0.000 0.450 223 S N -1.173 114.466 115.700 -0.100 0.000 2.359 223 S HA -0.263 4.207 4.470 -0.000 0.000 0.224 223 S C 1.997 176.414 174.600 -0.305 0.000 1.035 223 S CA 1.939 59.986 58.200 -0.255 0.000 1.018 223 S CB -0.276 62.805 63.200 -0.199 0.000 0.876 223 S HN 0.560 nan 8.310 nan 0.000 0.448 224 K N 0.894 121.223 120.400 -0.119 0.000 2.009 224 K HA -0.065 4.255 4.320 -0.000 0.000 0.210 224 K C 2.002 178.588 176.600 -0.022 0.000 1.049 224 K CA 1.303 57.573 56.287 -0.029 0.000 0.929 224 K CB -0.381 32.117 32.500 -0.002 0.000 0.714 224 K HN 0.263 nan 8.250 nan 0.000 0.440 225 L N 0.226 121.418 121.223 -0.052 0.000 2.013 225 L HA -0.332 4.008 4.340 -0.000 0.000 0.212 225 L C 2.674 179.523 176.870 -0.035 0.000 1.073 225 L CA 1.335 56.147 54.840 -0.048 0.000 0.753 225 L CB -0.849 41.158 42.059 -0.085 0.000 0.890 225 L HN 0.394 nan 8.230 nan 0.000 0.432 226 C N -0.842 118.415 119.300 -0.070 0.000 2.436 226 C HA -0.183 4.277 4.460 -0.000 0.000 0.277 226 C C 2.631 177.676 174.990 0.091 0.000 1.241 226 C CA 0.712 59.720 59.018 -0.016 0.000 1.721 226 C CB -1.254 26.465 27.740 -0.034 0.000 2.043 226 C HN 0.506 nan 8.230 nan 0.000 0.472 227 H N -0.243 118.849 119.070 0.036 0.000 2.489 227 H HA -0.173 4.383 4.556 -0.000 0.000 0.295 227 H C 2.248 177.591 175.328 0.025 0.000 1.082 227 H CA 1.176 57.245 56.048 0.035 0.000 1.295 227 H CB -0.022 29.760 29.762 0.033 0.000 1.380 227 H HN 0.619 nan 8.280 nan 0.000 0.548 228 E N 0.595 120.877 120.200 0.136 0.000 2.152 228 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 228 E C 1.259 177.895 176.600 0.060 0.000 0.983 228 E CA 0.658 57.104 56.400 0.077 0.000 0.818 228 E CB 0.359 30.086 29.700 0.045 0.000 0.758 228 E HN 0.263 nan 8.360 nan 0.000 0.467 229 K N -1.016 119.422 120.400 0.063 0.000 2.372 229 K HA 0.140 4.460 4.320 -0.000 0.000 0.200 229 K C 0.811 177.451 176.600 0.067 0.000 1.022 229 K CA 0.667 56.985 56.287 0.053 0.000 1.125 229 K CB 1.436 33.960 32.500 0.040 0.000 0.855 229 K HN 0.254 nan 8.250 nan 0.000 0.524 230 G N 1.318 110.171 108.800 0.089 0.000 2.176 230 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.253 230 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.253 230 G C 0.401 175.371 174.900 0.117 0.000 0.979 230 G CA 0.274 45.428 45.100 0.089 0.000 0.641 230 G HN 0.517 nan 8.290 nan 0.000 0.530 231 A N -0.354 122.548 122.820 0.138 0.000 2.313 231 A HA 0.769 5.089 4.320 -0.000 0.000 0.261 231 A C 0.492 178.201 177.584 0.209 0.000 1.090 231 A CA 0.044 52.174 52.037 0.155 0.000 0.807 231 A CB 0.540 19.627 19.000 0.144 0.000 1.055 231 A HN 0.828 nan 8.150 nan 0.000 0.492 232 L N 0.689 122.030 121.223 0.196 0.000 2.331 232 L HA 0.535 4.875 4.340 -0.000 0.000 0.275 232 L C -0.929 176.066 176.870 0.209 0.000 1.022 232 L CA -0.818 54.148 54.840 0.210 0.000 0.812 232 L CB 1.951 44.103 42.059 0.155 0.000 1.257 232 L HN 0.435 nan 8.230 nan 0.000 0.435 233 V N 1.624 121.652 119.914 0.191 0.000 2.448 233 V HA 0.327 4.447 4.120 -0.000 0.000 0.295 233 V C -0.584 175.568 176.094 0.096 0.000 1.025 233 V CA -0.612 61.776 62.300 0.147 0.000 0.859 233 V CB 1.705 33.578 31.823 0.082 0.000 0.988 233 V HN 0.844 nan 8.190 nan 0.000 0.431 234 C N 7.519 126.844 119.300 0.042 0.000 2.397 234 C HA 0.698 5.158 4.460 -0.000 0.000 0.325 234 C C -0.753 174.157 174.990 -0.134 0.000 1.201 234 C CA -0.449 58.598 59.018 0.049 0.000 1.377 234 C CB -0.099 27.774 27.740 0.223 0.000 2.038 234 C HN 0.745 nan 8.230 nan 0.000 0.457 235 I N 4.911 125.403 120.570 -0.130 0.000 2.412 235 I HA 0.335 4.505 4.170 -0.000 0.000 0.296 235 I C -0.051 175.930 176.117 -0.226 0.000 0.987 235 I CA 0.125 61.283 61.300 -0.236 0.000 1.180 235 I CB 1.664 39.577 38.000 -0.145 0.000 1.340 235 I HN 0.667 nan 8.210 nan 0.000 0.455 236 D N 4.768 124.985 120.400 -0.305 0.000 2.500 236 D HA 0.263 4.903 4.640 -0.000 0.000 0.219 236 D C 1.058 177.220 176.300 -0.230 0.000 1.137 236 D CA -0.253 53.608 54.000 -0.231 0.000 0.946 236 D CB 0.696 41.391 40.800 -0.175 0.000 1.022 236 D HN 0.739 nan 8.370 nan 0.000 0.518 237 G N 2.326 110.888 108.800 -0.397 0.000 3.295 237 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.231 237 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.231 237 G C 1.340 176.085 174.900 -0.259 0.000 1.277 237 G CA 0.033 44.936 45.100 -0.328 0.000 1.013 237 G HN 0.405 nan 8.290 nan 0.000 0.509 238 T N 1.048 115.504 114.554 -0.163 0.000 2.580 238 T HA -0.219 4.131 4.350 -0.000 0.000 0.265 238 T C 1.902 176.719 174.700 0.195 0.000 1.063 238 T CA 1.320 63.454 62.100 0.056 0.000 1.170 238 T CB -0.347 68.504 68.868 -0.028 0.000 0.863 238 T HN 0.299 nan 8.240 nan 0.000 0.418 239 F N 1.453 121.532 119.950 0.214 0.000 2.161 239 F HA -0.041 4.486 4.527 -0.000 0.000 0.300 239 F C 2.565 178.337 175.800 -0.046 0.000 1.089 239 F CA 0.896 59.009 58.000 0.188 0.000 1.282 239 F CB -0.781 38.262 39.000 0.071 0.000 1.010 239 F HN 0.158 nan 8.300 nan 0.000 0.485 240 A N -1.311 121.589 122.820 0.133 0.000 1.855 240 A HA 0.061 4.381 4.320 -0.000 0.000 0.215 240 A C 0.909 178.449 177.584 -0.073 0.000 1.191 240 A CA 1.608 53.648 52.037 0.005 0.000 0.613 240 A CB -0.728 18.283 19.000 0.018 0.000 0.829 240 A HN 0.278 nan 8.150 nan 0.000 0.442 241 T N -1.608 112.981 114.554 0.058 0.000 0.541 241 T HA -0.061 4.289 4.350 -0.000 0.000 0.774 241 T C -2.455 172.288 174.700 0.073 0.000 0.992 241 T CA 0.128 62.256 62.100 0.046 0.000 4.077 241 T CB -0.423 68.345 68.868 -0.166 0.000 2.303 241 T HN 0.242 nan 8.240 nan 0.000 0.398 242 P HA 0.008 nan 4.420 nan 0.000 0.229 242 P C 1.410 178.695 177.300 -0.025 0.000 1.150 242 P CA 0.895 63.992 63.100 -0.006 0.000 0.765 242 P CB 0.064 31.695 31.700 -0.115 0.000 0.783 243 L N -1.016 120.183 121.223 -0.041 0.000 2.202 243 L HA 0.069 4.409 4.340 -0.000 0.000 0.205 243 L C 2.043 178.877 176.870 -0.060 0.000 1.083 243 L CA 0.826 55.640 54.840 -0.044 0.000 0.790 243 L CB -0.657 41.382 42.059 -0.033 0.000 0.942 243 L HN -0.078 nan 8.230 nan 0.000 0.452 244 N N 0.142 118.795 118.700 -0.078 0.000 2.446 244 N HA -0.032 4.708 4.740 -0.000 0.000 0.179 244 N C 0.198 175.651 175.510 -0.095 0.000 1.054 244 N CA 0.329 53.310 53.050 -0.115 0.000 0.905 244 N CB 0.364 38.764 38.487 -0.146 0.000 0.973 244 N HN 0.493 nan 8.380 nan 0.000 0.448 245 Q N -1.137 118.634 119.800 -0.048 0.000 2.594 245 Q HA 0.237 4.577 4.340 -0.000 0.000 0.278 245 Q C -1.752 174.247 176.000 -0.001 0.000 0.961 245 Q CA -0.849 54.935 55.803 -0.031 0.000 0.844 245 Q CB 1.127 29.848 28.738 -0.029 0.000 1.475 245 Q HN -0.270 nan 8.270 nan 0.000 0.389 246 K N 1.713 122.112 120.400 -0.001 0.000 2.533 246 K HA 0.385 4.705 4.320 -0.000 0.000 0.207 246 K C 0.397 177.006 176.600 0.016 0.000 1.052 246 K CA 0.268 56.563 56.287 0.013 0.000 1.030 246 K CB 1.308 33.811 32.500 0.006 0.000 1.522 246 K HN 0.730 nan 8.250 nan 0.000 0.543 247 A N 2.144 124.976 122.820 0.019 0.000 1.948 247 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 247 A C 1.943 179.542 177.584 0.025 0.000 1.177 247 A CA 1.330 53.374 52.037 0.011 0.000 0.636 247 A CB -0.363 18.633 19.000 -0.005 0.000 0.815 247 A HN 0.580 nan 8.150 nan 0.000 0.449 248 L N -1.303 119.940 121.223 0.034 0.000 2.131 248 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 248 L C 2.975 179.869 176.870 0.040 0.000 1.092 248 L CA 1.116 55.981 54.840 0.042 0.000 0.759 248 L CB -0.459 41.624 42.059 0.041 0.000 0.903 248 L HN 0.493 nan 8.230 nan 0.000 0.435 249 A N -0.547 122.290 122.820 0.029 0.000 2.067 249 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 249 A C 2.019 179.619 177.584 0.027 0.000 1.156 249 A CA 0.592 52.644 52.037 0.025 0.000 0.683 249 A CB -0.266 18.743 19.000 0.015 0.000 0.808 249 A HN 0.378 nan 8.150 nan 0.000 0.455 250 L N -1.526 119.711 121.223 0.024 0.000 2.599 250 L HA 0.167 4.507 4.340 -0.000 0.000 0.230 250 L C 1.732 178.620 176.870 0.031 0.000 1.141 250 L CA 0.737 55.590 54.840 0.021 0.000 0.877 250 L CB -0.117 41.949 42.059 0.011 0.000 1.009 250 L HN 0.587 nan 8.230 nan 0.000 0.447 251 G N -0.662 108.169 108.800 0.051 0.000 2.380 251 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.197 251 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.197 251 G C 0.512 175.476 174.900 0.107 0.000 1.001 251 G CA -0.192 44.958 45.100 0.084 0.000 0.668 251 G HN 0.406 nan 8.290 nan 0.000 0.483 252 A N 0.675 123.531 122.820 0.060 0.000 2.547 252 A HA 0.433 4.753 4.320 -0.000 0.000 0.233 252 A C 1.206 178.862 177.584 0.120 0.000 1.067 252 A CA 1.295 53.371 52.037 0.065 0.000 0.763 252 A CB 0.177 19.197 19.000 0.033 0.000 1.007 252 A HN 0.292 nan 8.150 nan 0.000 0.506 253 D N 0.184 120.672 120.400 0.145 0.000 2.201 253 D HA 0.141 4.781 4.640 -0.000 0.000 0.209 253 D C 0.093 176.447 176.300 0.091 0.000 0.961 253 D CA 1.180 55.268 54.000 0.147 0.000 0.861 253 D CB 0.085 40.993 40.800 0.182 0.000 0.997 253 D HN 0.466 nan 8.370 nan 0.000 0.486 254 L N 0.425 121.695 121.223 0.080 0.000 2.422 254 L HA 0.460 4.800 4.340 -0.000 0.000 0.264 254 L C -0.870 176.027 176.870 0.045 0.000 0.984 254 L CA -0.847 54.030 54.840 0.062 0.000 0.819 254 L CB 3.408 45.507 42.059 0.067 0.000 1.330 254 L HN -0.310 nan 8.230 nan 0.000 0.410 255 V N 4.344 124.284 119.914 0.043 0.000 2.483 255 V HA 0.675 4.795 4.120 -0.000 0.000 0.297 255 V C -1.137 174.980 176.094 0.038 0.000 1.027 255 V CA -0.459 61.851 62.300 0.016 0.000 0.855 255 V CB 1.842 33.692 31.823 0.045 0.000 0.995 255 V HN 0.607 nan 8.190 nan 0.000 0.424 256 L N 5.484 126.689 121.223 -0.030 0.000 2.342 256 L HA 0.811 5.151 4.340 -0.000 0.000 0.271 256 L C -0.416 176.370 176.870 -0.139 0.000 1.008 256 L CA 0.080 54.926 54.840 0.009 0.000 0.818 256 L CB 2.088 44.172 42.059 0.042 0.000 1.296 256 L HN 0.683 nan 8.230 nan 0.000 0.427 257 H N 0.669 119.730 119.070 -0.014 0.000 3.024 257 H HA 0.547 5.103 4.556 -0.000 0.000 0.305 257 H C -0.959 174.333 175.328 -0.060 0.000 1.506 257 H CA -0.852 55.181 56.048 -0.025 0.000 1.324 257 H CB 2.113 31.864 29.762 -0.017 0.000 1.925 257 H HN 0.662 nan 8.280 nan 0.000 0.661 258 S N 0.057 115.802 115.700 0.075 0.000 2.389 258 S HA 0.360 4.830 4.470 -0.000 0.000 0.201 258 S C 0.796 175.361 174.600 -0.059 0.000 1.422 258 S CA -0.031 58.134 58.200 -0.057 0.000 1.216 258 S CB 0.015 63.113 63.200 -0.170 0.000 1.130 258 S HN 0.721 nan 8.310 nan 0.000 0.465 259 A N 2.661 125.456 122.820 -0.041 0.000 2.093 259 A HA -0.095 4.225 4.320 -0.000 0.000 0.222 259 A C 1.991 179.516 177.584 -0.097 0.000 1.162 259 A CA 2.408 54.411 52.037 -0.055 0.000 0.655 259 A CB -1.135 17.829 19.000 -0.059 0.000 0.805 259 A HN 0.728 nan 8.150 nan 0.000 0.461 260 T N -0.197 114.273 114.554 -0.140 0.000 2.946 260 T HA -0.118 4.232 4.350 -0.000 0.000 0.271 260 T C 1.601 176.137 174.700 -0.273 0.000 1.104 260 T CA 1.550 63.536 62.100 -0.188 0.000 1.114 260 T CB -0.051 68.689 68.868 -0.213 0.000 0.867 260 T HN 0.548 nan 8.240 nan 0.000 0.513 261 K N 0.334 120.549 120.400 -0.308 0.000 3.257 261 K HA 0.292 4.612 4.320 -0.000 0.000 0.185 261 K C 1.740 178.129 176.600 -0.351 0.000 1.120 261 K CA 0.216 56.218 56.287 -0.475 0.000 1.419 261 K CB -0.886 31.239 32.500 -0.625 0.000 1.952 261 K HN 0.202 nan 8.250 nan 0.000 0.477 262 F N 2.035 121.933 119.950 -0.086 0.000 2.163 262 F HA 0.026 4.553 4.527 -0.000 0.000 0.297 262 F C 2.496 178.277 175.800 -0.033 0.000 1.094 262 F CA 0.794 58.784 58.000 -0.017 0.000 1.290 262 F CB -0.647 38.379 39.000 0.044 0.000 1.017 262 F HN -0.002 nan 8.300 nan 0.000 0.483 263 L N -0.350 120.948 121.223 0.126 0.000 2.013 263 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 263 L C 2.697 179.576 176.870 0.016 0.000 1.073 263 L CA 1.661 56.520 54.840 0.032 0.000 0.753 263 L CB -1.383 40.656 42.059 -0.034 0.000 0.890 263 L HN 0.298 nan 8.230 nan 0.000 0.432 264 G N -1.646 107.149 108.800 -0.007 0.000 2.395 264 G HA2 0.040 4.000 3.960 -0.000 0.000 0.214 264 G HA3 0.040 4.000 3.960 -0.000 0.000 0.214 264 G C 1.347 176.305 174.900 0.097 0.000 1.177 264 G CA 0.738 45.845 45.100 0.012 0.000 0.794 264 G HN 0.561 nan 8.290 nan 0.000 0.532 265 G N -0.745 108.052 108.800 -0.004 0.000 2.196 265 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.268 265 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.268 265 G C 0.725 175.470 174.900 -0.259 0.000 0.975 265 G CA 1.322 46.362 45.100 -0.100 0.000 0.648 265 G HN 0.703 nan 8.290 nan 0.000 0.538 266 H N -0.561 118.463 119.070 -0.076 0.000 2.923 266 H HA 0.279 4.835 4.556 -0.000 0.000 0.268 266 H C 1.156 176.435 175.328 -0.082 0.000 1.148 266 H CA -0.120 55.891 56.048 -0.062 0.000 1.146 266 H CB 0.396 30.129 29.762 -0.048 0.000 1.607 266 H HN 0.299 nan 8.280 nan 0.000 0.566 267 N N 2.059 120.737 118.700 -0.037 0.000 2.725 267 N HA -0.162 4.578 4.740 -0.000 0.000 0.251 267 N C -0.691 174.779 175.510 -0.067 0.000 1.031 267 N CA 1.445 54.442 53.050 -0.089 0.000 0.720 267 N CB -1.096 37.324 38.487 -0.111 0.000 0.930 267 N HN 0.738 nan 8.380 nan 0.000 0.543 268 D N -2.347 118.028 120.400 -0.043 0.000 2.602 268 D HA 0.348 4.988 4.640 -0.000 0.000 0.265 268 D C -0.007 176.263 176.300 -0.051 0.000 1.454 268 D CA -0.302 53.672 54.000 -0.045 0.000 0.795 268 D CB 0.088 40.874 40.800 -0.024 0.000 1.140 268 D HN 0.108 nan 8.370 nan 0.000 0.486 269 V N 0.078 119.954 119.914 -0.062 0.000 3.108 269 V HA 0.362 4.481 4.120 -0.000 0.000 0.287 269 V C -1.955 174.091 176.094 -0.079 0.000 1.436 269 V CA -0.822 61.441 62.300 -0.062 0.000 1.001 269 V CB 2.015 33.808 31.823 -0.050 0.000 1.141 269 V HN 0.130 nan 8.190 nan 0.000 0.443 270 L N 4.872 126.050 121.223 -0.075 0.000 2.334 270 L HA 1.045 5.385 4.340 -0.000 0.000 0.272 270 L C 0.081 176.907 176.870 -0.073 0.000 1.020 270 L CA -0.297 54.492 54.840 -0.085 0.000 0.812 270 L CB 1.676 43.687 42.059 -0.080 0.000 1.264 270 L HN 1.051 nan 8.230 nan 0.000 0.439 271 A N 0.821 123.593 122.820 -0.080 0.000 2.581 271 A HA 0.656 4.976 4.320 -0.000 0.000 0.294 271 A C -0.776 176.765 177.584 -0.072 0.000 1.035 271 A CA -0.102 51.895 52.037 -0.068 0.000 0.684 271 A CB 1.143 20.106 19.000 -0.062 0.000 1.282 271 A HN 0.784 nan 8.150 nan 0.000 0.417 272 G N -0.811 107.949 108.800 -0.067 0.000 2.441 272 G HA2 0.595 4.555 3.960 -0.000 0.000 0.334 272 G HA3 0.595 4.555 3.960 -0.000 0.000 0.334 272 G C -0.892 173.977 174.900 -0.053 0.000 1.161 272 G CA -0.427 44.633 45.100 -0.066 0.000 0.935 272 G HN 1.410 nan 8.290 nan 0.000 0.488 273 C N 0.829 120.115 119.300 -0.022 0.000 2.686 273 C HA 0.736 5.196 4.460 -0.000 0.000 0.318 273 C C -0.803 174.202 174.990 0.025 0.000 1.160 273 C CA -0.563 58.458 59.018 0.005 0.000 1.396 273 C CB 0.123 27.893 27.740 0.051 0.000 1.924 273 C HN 0.587 nan 8.230 nan 0.000 0.471 274 I N 4.597 125.170 120.570 0.006 0.000 2.571 274 I HA 0.344 4.514 4.170 -0.000 0.000 0.286 274 I C -0.465 175.663 176.117 0.018 0.000 1.134 274 I CA 0.141 61.451 61.300 0.015 0.000 1.052 274 I CB 1.972 39.959 38.000 -0.021 0.000 1.237 274 I HN 0.589 nan 8.210 nan 0.000 0.435 275 S N 3.572 119.299 115.700 0.045 0.000 2.513 275 S HA 0.994 5.464 4.470 -0.000 0.000 0.299 275 S C -0.001 174.622 174.600 0.039 0.000 1.087 275 S CA -0.751 57.471 58.200 0.036 0.000 1.012 275 S CB 2.495 65.722 63.200 0.044 0.000 1.044 275 S HN 0.997 nan 8.310 nan 0.000 0.485 276 G N 1.320 110.139 108.800 0.030 0.000 2.335 276 G HA2 0.502 4.462 3.960 -0.000 0.000 0.291 276 G HA3 0.502 4.462 3.960 -0.000 0.000 0.291 276 G C -3.564 171.352 174.900 0.027 0.000 1.261 276 G CA -0.751 44.369 45.100 0.034 0.000 0.871 276 G HN 0.506 nan 8.290 nan 0.000 0.491 277 P HA 0.256 nan 4.420 nan 0.000 0.272 277 P C 1.062 178.372 177.300 0.016 0.000 1.223 277 P CA -0.413 62.699 63.100 0.020 0.000 0.784 277 P CB 1.708 33.419 31.700 0.018 0.000 0.923 278 L N 2.478 123.710 121.223 0.014 0.000 1.970 278 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 278 L C 2.693 179.568 176.870 0.009 0.000 1.071 278 L CA 2.020 56.868 54.840 0.013 0.000 0.751 278 L CB -0.598 41.470 42.059 0.014 0.000 0.889 278 L HN 0.451 nan 8.230 nan 0.000 0.432 279 K N -0.462 119.943 120.400 0.008 0.000 2.144 279 K HA -0.251 4.069 4.320 -0.000 0.000 0.209 279 K C 1.961 178.566 176.600 0.007 0.000 1.047 279 K CA 1.823 58.114 56.287 0.006 0.000 0.927 279 K CB -0.152 32.350 32.500 0.004 0.000 0.716 279 K HN 0.378 nan 8.250 nan 0.000 0.454 280 L N -0.504 120.726 121.223 0.011 0.000 2.121 280 L HA -0.090 4.250 4.340 -0.000 0.000 0.200 280 L C 2.400 179.275 176.870 0.008 0.000 1.077 280 L CA 0.421 55.269 54.840 0.015 0.000 0.766 280 L CB -0.436 41.638 42.059 0.025 0.000 0.931 280 L HN 0.006 nan 8.230 nan 0.000 0.452 281 V N 0.142 120.060 119.914 0.007 0.000 2.546 281 V HA -0.294 3.826 4.120 -0.000 0.000 0.254 281 V C 2.760 178.845 176.094 -0.015 0.000 1.076 281 V CA 2.274 64.572 62.300 -0.003 0.000 1.087 281 V CB -0.136 31.687 31.823 -0.000 0.000 0.674 281 V HN 0.687 nan 8.190 nan 0.000 0.470 282 S N -1.233 114.462 115.700 -0.009 0.000 2.383 282 S HA -0.180 4.290 4.470 -0.000 0.000 0.227 282 S C 1.880 176.463 174.600 -0.029 0.000 1.026 282 S CA 1.261 59.450 58.200 -0.017 0.000 0.981 282 S CB -0.490 62.707 63.200 -0.004 0.000 0.818 282 S HN 0.691 nan 8.310 nan 0.000 0.472 283 E N 1.257 121.448 120.200 -0.015 0.000 2.110 283 E HA -0.040 4.310 4.350 -0.000 0.000 0.193 283 E C 2.029 178.620 176.600 -0.015 0.000 0.988 283 E CA 1.188 57.581 56.400 -0.011 0.000 0.804 283 E CB -0.334 29.367 29.700 0.002 0.000 0.745 283 E HN 0.671 nan 8.360 nan 0.000 0.458 284 I N 0.420 120.980 120.570 -0.018 0.000 2.286 284 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 284 I C 2.692 178.794 176.117 -0.026 0.000 1.104 284 I CA 0.817 62.107 61.300 -0.017 0.000 1.397 284 I CB -0.212 37.772 38.000 -0.027 0.000 1.072 284 I HN -0.024 nan 8.210 nan 0.000 0.417 285 R N 1.399 121.857 120.500 -0.071 0.000 2.127 285 R HA -0.194 4.146 4.340 -0.000 0.000 0.238 285 R C 1.965 178.086 176.300 -0.297 0.000 1.134 285 R CA 1.798 57.809 56.100 -0.149 0.000 0.975 285 R CB -0.245 29.955 30.300 -0.165 0.000 0.865 285 R HN 0.269 nan 8.270 nan 0.000 0.447 286 N N 0.315 118.910 118.700 -0.175 0.000 2.120 286 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 286 N C 1.429 176.927 175.510 -0.019 0.000 1.024 286 N CA 1.252 54.232 53.050 -0.117 0.000 0.852 286 N CB -0.249 38.214 38.487 -0.041 0.000 1.003 286 N HN 0.235 nan 8.380 nan 0.000 0.424 287 L N -0.033 121.199 121.223 0.014 0.000 2.217 287 L HA -0.033 4.307 4.340 -0.000 0.000 0.211 287 L C 2.065 178.993 176.870 0.097 0.000 1.107 287 L CA 1.547 56.421 54.840 0.056 0.000 0.783 287 L CB -0.689 41.401 42.059 0.051 0.000 0.919 287 L HN 0.240 nan 8.230 nan 0.000 0.442 288 H N -0.909 118.153 119.070 -0.013 0.000 2.353 288 H HA -0.170 4.386 4.556 -0.000 0.000 0.300 288 H C 1.889 177.320 175.328 0.171 0.000 1.090 288 H CA 2.299 58.367 56.048 0.032 0.000 1.327 288 H CB -0.368 29.381 29.762 -0.023 0.000 1.383 288 H HN 0.595 nan 8.280 nan 0.000 0.508 289 H N -1.136 117.944 119.070 0.016 0.000 2.560 289 H HA -0.011 4.545 4.556 -0.000 0.000 0.283 289 H C 1.584 176.981 175.328 0.115 0.000 1.028 289 H CA 0.722 56.817 56.048 0.077 0.000 1.221 289 H CB 0.364 30.210 29.762 0.140 0.000 1.363 289 H HN 0.398 nan 8.280 nan 0.000 0.594 290 I N -0.513 120.156 120.570 0.165 0.000 3.194 290 I HA -0.118 4.052 4.170 -0.000 0.000 0.271 290 I C 1.673 177.835 176.117 0.075 0.000 1.150 290 I CA 0.255 61.630 61.300 0.125 0.000 1.440 290 I CB 0.270 38.330 38.000 0.099 0.000 1.276 290 I HN 0.149 nan 8.210 nan 0.000 0.457 291 L N 1.191 122.448 121.223 0.057 0.000 2.362 291 L HA 0.025 4.365 4.340 -0.000 0.000 0.219 291 L C 1.017 177.898 176.870 0.018 0.000 1.134 291 L CA 0.680 55.547 54.840 0.046 0.000 0.807 291 L CB -1.016 41.081 42.059 0.063 0.000 0.927 291 L HN 0.504 nan 8.230 nan 0.000 0.447 292 G N 0.850 109.628 108.800 -0.037 0.000 2.363 292 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.286 292 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.286 292 G C 0.510 175.390 174.900 -0.033 0.000 0.975 292 G CA 0.206 45.261 45.100 -0.075 0.000 1.309 292 G HN 0.530 nan 8.290 nan 0.000 0.491 293 G N -0.168 108.637 108.800 0.008 0.000 4.098 293 G HA2 0.704 4.664 3.960 -0.000 0.000 0.300 293 G HA3 0.704 4.664 3.960 -0.000 0.000 0.300 293 G C 0.786 175.817 174.900 0.219 0.000 1.187 293 G CA 0.844 46.022 45.100 0.130 0.000 0.964 293 G HN 1.712 nan 8.290 nan 0.000 0.559 294 A N 0.251 123.139 122.820 0.113 0.000 2.561 294 A HA 0.408 4.728 4.320 -0.000 0.000 0.234 294 A C 0.045 177.662 177.584 0.056 0.000 1.055 294 A CA 0.036 52.141 52.037 0.113 0.000 0.756 294 A CB 0.487 19.478 19.000 -0.016 0.000 0.986 294 A HN 0.792 nan 8.150 nan 0.000 0.505 295 L N 2.844 124.095 121.223 0.046 0.000 2.289 295 L HA 0.287 4.627 4.340 -0.000 0.000 0.285 295 L C 0.475 177.329 176.870 -0.027 0.000 1.049 295 L CA -0.412 54.428 54.840 -0.000 0.000 0.804 295 L CB 0.887 42.941 42.059 -0.009 0.000 1.195 295 L HN 0.815 nan 8.230 nan 0.000 0.428 296 N N 5.410 124.090 118.700 -0.034 0.000 2.497 296 N HA 0.104 4.844 4.740 -0.000 0.000 0.268 296 N C -1.895 173.593 175.510 -0.036 0.000 1.171 296 N CA -1.133 51.890 53.050 -0.045 0.000 0.948 296 N CB 1.607 40.068 38.487 -0.043 0.000 1.069 296 N HN 0.487 nan 8.380 nan 0.000 0.460 297 P HA -0.149 nan 4.420 nan 0.000 0.217 297 P C 0.763 178.066 177.300 0.004 0.000 1.151 297 P CA 1.245 64.329 63.100 -0.028 0.000 0.849 297 P CB 0.259 31.931 31.700 -0.046 0.000 0.787 298 N N -0.913 117.782 118.700 -0.009 0.000 2.244 298 N HA -0.090 4.650 4.740 -0.000 0.000 0.183 298 N C 1.645 177.181 175.510 0.043 0.000 1.016 298 N CA 1.430 54.487 53.050 0.012 0.000 0.866 298 N CB -0.500 37.976 38.487 -0.018 0.000 0.980 298 N HN 0.104 nan 8.380 nan 0.000 0.430 299 A N 1.109 123.935 122.820 0.010 0.000 1.897 299 A HA 0.140 4.460 4.320 -0.000 0.000 0.215 299 A C 2.391 179.976 177.584 0.001 0.000 1.181 299 A CA 1.482 53.517 52.037 -0.003 0.000 0.620 299 A CB -0.729 18.257 19.000 -0.023 0.000 0.821 299 A HN 0.266 nan 8.150 nan 0.000 0.443 300 A N -1.356 121.468 122.820 0.006 0.000 1.948 300 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 300 A C 2.147 179.742 177.584 0.017 0.000 1.177 300 A CA 1.886 53.923 52.037 0.000 0.000 0.636 300 A CB -0.822 18.179 19.000 0.001 0.000 0.815 300 A HN 0.762 nan 8.150 nan 0.000 0.449 301 Y N 0.124 120.391 120.300 -0.055 0.000 2.263 301 Y HA -0.018 4.532 4.550 -0.000 0.000 0.292 301 Y C 1.923 177.785 175.900 -0.063 0.000 1.130 301 Y CA 1.410 59.477 58.100 -0.055 0.000 1.179 301 Y CB -0.182 38.247 38.460 -0.051 0.000 0.998 301 Y HN 0.205 nan 8.280 nan 0.000 0.532 302 L N -0.409 120.798 121.223 -0.026 0.000 2.131 302 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 302 L C 2.142 178.908 176.870 -0.173 0.000 1.092 302 L CA 1.376 56.150 54.840 -0.110 0.000 0.759 302 L CB -0.420 41.616 42.059 -0.038 0.000 0.903 302 L HN 0.305 nan 8.230 nan 0.000 0.435 303 I N -0.684 119.806 120.570 -0.134 0.000 2.480 303 I HA -0.220 3.950 4.170 -0.000 0.000 0.251 303 I C 2.319 178.344 176.117 -0.154 0.000 1.124 303 I CA 0.854 62.086 61.300 -0.113 0.000 1.444 303 I CB 0.006 37.957 38.000 -0.081 0.000 1.098 303 I HN 0.110 nan 8.210 nan 0.000 0.428 304 I N 0.329 120.772 120.570 -0.212 0.000 2.226 304 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 304 I C 2.779 178.721 176.117 -0.292 0.000 1.100 304 I CA 1.321 62.480 61.300 -0.234 0.000 1.374 304 I CB -0.408 37.442 38.000 -0.250 0.000 1.057 304 I HN 0.206 nan 8.210 nan 0.000 0.413 305 R N 0.891 121.122 120.500 -0.448 0.000 2.062 305 R HA -0.126 4.214 4.340 -0.000 0.000 0.231 305 R C 2.365 178.541 176.300 -0.206 0.000 1.136 305 R CA 1.679 57.538 56.100 -0.401 0.000 0.948 305 R CB -0.629 29.352 30.300 -0.532 0.000 0.845 305 R HN 0.415 nan 8.270 nan 0.000 0.430 306 G N 0.561 109.263 108.800 -0.164 0.000 2.450 306 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 306 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 306 G C 1.401 176.335 174.900 0.057 0.000 1.130 306 G CA 0.622 45.737 45.100 0.024 0.000 0.760 306 G HN 0.263 nan 8.290 nan 0.000 0.557 307 M N 0.188 119.776 119.600 -0.020 0.000 2.476 307 M HA 0.057 4.537 4.480 -0.000 0.000 0.262 307 M C 2.091 178.398 176.300 0.011 0.000 1.079 307 M CA 0.640 55.935 55.300 -0.008 0.000 1.104 307 M CB 0.026 32.591 32.600 -0.059 0.000 1.409 307 M HN 0.042 nan 8.290 nan 0.000 0.467 308 K N -0.025 120.366 120.400 -0.014 0.000 2.360 308 K HA -0.074 4.246 4.320 -0.000 0.000 0.201 308 K C 1.365 178.042 176.600 0.127 0.000 1.046 308 K CA 1.487 57.776 56.287 0.004 0.000 0.945 308 K CB -0.410 32.064 32.500 -0.044 0.000 0.750 308 K HN 0.428 nan 8.250 nan 0.000 0.464 309 T N -2.264 112.368 114.554 0.130 0.000 3.339 309 T HA 0.149 4.499 4.350 -0.000 0.000 0.292 309 T C 1.194 175.960 174.700 0.110 0.000 1.012 309 T CA -0.452 61.714 62.100 0.110 0.000 0.937 309 T CB 0.058 68.960 68.868 0.058 0.000 1.164 309 T HN -0.123 nan 8.240 nan 0.000 0.509 310 L N 3.252 124.606 121.223 0.218 0.000 1.943 310 L HA -0.096 4.244 4.340 -0.000 0.000 0.215 310 L C 2.789 179.769 176.870 0.184 0.000 1.074 310 L CA 2.464 57.410 54.840 0.176 0.000 0.759 310 L CB -0.991 41.145 42.059 0.129 0.000 0.888 310 L HN 0.633 nan 8.230 nan 0.000 0.433 311 H N -0.422 118.653 119.070 0.009 0.000 2.362 311 H HA -0.235 4.321 4.556 -0.000 0.000 0.294 311 H C 2.237 177.575 175.328 0.017 0.000 1.113 311 H CA 2.306 58.357 56.048 0.005 0.000 1.253 311 H CB -1.407 28.356 29.762 0.002 0.000 1.363 311 H HN 0.442 nan 8.280 nan 0.000 0.494 312 L N 0.332 121.221 121.223 -0.557 0.000 1.994 312 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 312 L C 3.205 180.005 176.870 -0.118 0.000 1.071 312 L CA 1.682 56.303 54.840 -0.366 0.000 0.745 312 L CB -0.434 41.393 42.059 -0.387 0.000 0.892 312 L HN 0.223 nan 8.230 nan 0.000 0.431 313 R N -0.488 119.979 120.500 -0.054 0.000 2.070 313 R HA -0.137 4.203 4.340 -0.000 0.000 0.233 313 R C 2.228 178.576 176.300 0.081 0.000 1.137 313 R CA 1.414 57.530 56.100 0.027 0.000 0.945 313 R CB -0.623 29.705 30.300 0.047 0.000 0.845 313 R HN 0.173 nan 8.270 nan 0.000 0.430 314 V N 1.302 121.269 119.914 0.087 0.000 2.252 314 V HA -0.323 3.797 4.120 -0.000 0.000 0.249 314 V C 2.421 178.541 176.094 0.043 0.000 1.056 314 V CA 1.891 64.237 62.300 0.077 0.000 1.022 314 V CB -0.671 31.167 31.823 0.024 0.000 0.641 314 V HN 0.390 nan 8.190 nan 0.000 0.445 315 Q N -0.554 119.256 119.800 0.015 0.000 2.062 315 Q HA -0.372 3.968 4.340 -0.000 0.000 0.209 315 Q C 2.415 178.415 176.000 0.000 0.000 0.996 315 Q CA 2.673 58.475 55.803 -0.003 0.000 0.859 315 Q CB -0.184 28.542 28.738 -0.019 0.000 0.920 315 Q HN 0.747 nan 8.270 nan 0.000 0.415 316 Q N 0.119 119.925 119.800 0.009 0.000 2.079 316 Q HA -0.191 4.149 4.340 -0.000 0.000 0.200 316 Q C 1.878 177.899 176.000 0.035 0.000 0.974 316 Q CA 1.719 57.529 55.803 0.012 0.000 0.840 316 Q CB 0.048 28.801 28.738 0.025 0.000 0.898 316 Q HN 0.378 nan 8.270 nan 0.000 0.430 317 Q N -0.208 119.652 119.800 0.101 0.000 2.084 317 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 317 Q C 1.928 178.005 176.000 0.130 0.000 0.978 317 Q CA 1.243 57.152 55.803 0.176 0.000 0.844 317 Q CB -0.223 28.703 28.738 0.314 0.000 0.898 317 Q HN 0.426 nan 8.270 nan 0.000 0.426 318 N N 0.415 119.174 118.700 0.098 0.000 2.137 318 N HA -0.120 4.620 4.740 -0.000 0.000 0.190 318 N C 1.749 177.282 175.510 0.039 0.000 1.017 318 N CA 1.433 54.541 53.050 0.096 0.000 0.859 318 N CB -0.189 38.316 38.487 0.030 0.000 1.002 318 N HN 0.101 nan 8.380 nan 0.000 0.428 319 S N -0.277 115.393 115.700 -0.050 0.000 2.325 319 S HA -0.057 4.413 4.470 -0.000 0.000 0.213 319 S C 2.026 176.427 174.600 -0.333 0.000 1.031 319 S CA 1.448 59.550 58.200 -0.164 0.000 0.984 319 S CB -0.804 62.290 63.200 -0.178 0.000 0.939 319 S HN 0.351 nan 8.310 nan 0.000 0.438 320 T N 2.891 117.230 114.554 -0.358 0.000 2.680 320 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 320 T C 2.006 176.274 174.700 -0.720 0.000 1.033 320 T CA 1.483 63.260 62.100 -0.538 0.000 1.152 320 T CB -0.707 68.010 68.868 -0.251 0.000 0.859 320 T HN 0.463 nan 8.240 nan 0.000 0.452 321 A N 1.274 123.799 122.820 -0.493 0.000 1.841 321 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 321 A C 2.244 179.418 177.584 -0.683 0.000 1.199 321 A CA 1.639 53.384 52.037 -0.487 0.000 0.621 321 A CB -1.048 17.981 19.000 0.049 0.000 0.835 321 A HN 0.383 nan 8.150 nan 0.000 0.445 322 L N -0.012 120.915 121.223 -0.493 0.000 1.956 322 L HA -0.212 4.128 4.340 -0.000 0.000 0.216 322 L C 2.584 179.217 176.870 -0.394 0.000 1.073 322 L CA 2.297 56.878 54.840 -0.432 0.000 0.762 322 L CB -0.836 41.200 42.059 -0.038 0.000 0.889 322 L HN 0.395 nan 8.230 nan 0.000 0.433 323 R N -1.425 118.840 120.500 -0.392 0.000 2.113 323 R HA -0.226 4.114 4.340 -0.000 0.000 0.244 323 R C 2.133 178.281 176.300 -0.253 0.000 1.142 323 R CA 1.882 57.761 56.100 -0.368 0.000 0.953 323 R CB -0.561 29.319 30.300 -0.702 0.000 0.860 323 R HN 0.389 nan 8.270 nan 0.000 0.438 324 M N -0.098 119.300 119.600 -0.336 0.000 2.229 324 M HA -0.058 4.422 4.480 -0.000 0.000 0.264 324 M C 2.362 178.521 176.300 -0.237 0.000 1.063 324 M CA 1.263 56.429 55.300 -0.223 0.000 1.114 324 M CB -1.010 31.291 32.600 -0.499 0.000 1.387 324 M HN 0.187 nan 8.290 nan 0.000 0.420 325 A N 0.428 123.051 122.820 -0.329 0.000 1.841 325 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 325 A C 2.045 179.521 177.584 -0.181 0.000 1.199 325 A CA 1.981 53.858 52.037 -0.268 0.000 0.621 325 A CB -0.830 17.892 19.000 -0.463 0.000 0.835 325 A HN 0.551 nan 8.150 nan 0.000 0.445 326 E N -0.266 119.832 120.200 -0.171 0.000 2.048 326 E HA -0.234 4.116 4.350 -0.000 0.000 0.202 326 E C 1.945 178.489 176.600 -0.094 0.000 1.021 326 E CA 1.569 57.899 56.400 -0.117 0.000 0.825 326 E CB -0.480 29.160 29.700 -0.100 0.000 0.756 326 E HN 0.675 nan 8.360 nan 0.000 0.454 327 I N 1.054 121.577 120.570 -0.079 0.000 2.185 327 I HA -0.344 3.826 4.170 -0.000 0.000 0.246 327 I C 2.507 178.590 176.117 -0.057 0.000 1.088 327 I CA 1.235 62.508 61.300 -0.046 0.000 1.347 327 I CB -0.363 37.627 38.000 -0.017 0.000 1.041 327 I HN 0.156 nan 8.210 nan 0.000 0.415 328 L N 0.181 121.326 121.223 -0.130 0.000 2.056 328 L HA -0.225 4.115 4.340 -0.000 0.000 0.207 328 L C 2.617 179.415 176.870 -0.121 0.000 1.078 328 L CA 1.455 56.172 54.840 -0.204 0.000 0.749 328 L CB -0.493 41.335 42.059 -0.385 0.000 0.901 328 L HN 0.294 nan 8.230 nan 0.000 0.433 329 E N 0.413 120.548 120.200 -0.108 0.000 2.077 329 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 329 E C 2.083 178.640 176.600 -0.071 0.000 0.989 329 E CA 1.342 57.683 56.400 -0.099 0.000 0.800 329 E CB -0.031 29.600 29.700 -0.115 0.000 0.746 329 E HN 0.429 nan 8.360 nan 0.000 0.452 330 A N 0.439 123.225 122.820 -0.057 0.000 2.168 330 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 330 A C 0.945 178.505 177.584 -0.041 0.000 1.152 330 A CA 0.261 52.266 52.037 -0.053 0.000 0.716 330 A CB -0.489 18.477 19.000 -0.056 0.000 0.794 330 A HN 0.382 nan 8.150 nan 0.000 0.465 331 H N 0.829 119.838 119.070 -0.102 0.000 2.848 331 H HA 0.112 4.668 4.556 -0.000 0.000 0.341 331 H C -1.516 173.764 175.328 -0.080 0.000 1.060 331 H CA -1.107 54.883 56.048 -0.097 0.000 1.444 331 H CB 1.332 31.016 29.762 -0.131 0.000 1.446 331 H HN 0.125 nan 8.280 nan 0.000 0.583 332 P HA -0.058 nan 4.420 nan 0.000 0.223 332 P C 0.732 178.097 177.300 0.109 0.000 1.151 332 P CA 1.034 64.121 63.100 -0.020 0.000 0.787 332 P CB 0.457 32.091 31.700 -0.111 0.000 0.788 333 K N -0.595 120.012 120.400 0.345 0.000 2.444 333 K HA 0.140 4.460 4.320 -0.000 0.000 0.193 333 K C 0.113 176.742 176.600 0.048 0.000 1.024 333 K CA 0.117 56.505 56.287 0.168 0.000 1.077 333 K CB 0.235 32.814 32.500 0.132 0.000 0.833 333 K HN -0.044 nan 8.250 nan 0.000 0.517 334 V N 1.485 121.439 119.914 0.066 0.000 2.318 334 V HA 0.218 4.338 4.120 -0.000 0.000 0.271 334 V C 1.036 177.164 176.094 0.057 0.000 1.030 334 V CA -0.461 61.854 62.300 0.025 0.000 0.844 334 V CB 1.210 33.001 31.823 -0.055 0.000 1.015 334 V HN 0.174 nan 8.190 nan 0.000 0.460 335 R N 2.485 123.039 120.500 0.091 0.000 2.066 335 R HA -0.032 4.308 4.340 -0.000 0.000 0.232 335 R C 0.706 177.065 176.300 0.099 0.000 1.131 335 R CA 1.229 57.383 56.100 0.091 0.000 0.955 335 R CB 0.181 30.549 30.300 0.112 0.000 0.851 335 R HN 0.760 nan 8.270 nan 0.000 0.432 336 H N -1.202 117.883 119.070 0.025 0.000 3.012 336 H HA 0.387 4.943 4.556 -0.000 0.000 0.367 336 H C -1.771 173.517 175.328 -0.068 0.000 1.211 336 H CA -0.681 55.315 56.048 -0.087 0.000 1.139 336 H CB 2.056 31.715 29.762 -0.172 0.000 1.838 336 H HN -0.084 nan 8.280 nan 0.000 0.550 337 V N 4.722 124.548 119.914 -0.147 0.000 2.638 337 V HA 0.274 4.394 4.120 -0.000 0.000 0.306 337 V C -1.217 174.889 176.094 0.020 0.000 1.052 337 V CA -0.644 61.700 62.300 0.073 0.000 0.885 337 V CB 1.670 33.511 31.823 0.029 0.000 0.999 337 V HN 0.573 nan 8.190 nan 0.000 0.424 338 Y N 4.581 125.156 120.300 0.458 0.000 2.328 338 Y HA 0.723 5.273 4.550 -0.000 0.000 0.337 338 Y C -0.611 175.553 175.900 0.441 0.000 0.966 338 Y CA -0.724 57.653 58.100 0.461 0.000 1.136 338 Y CB 1.444 40.171 38.460 0.445 0.000 1.170 338 Y HN 0.639 nan 8.280 nan 0.000 0.470 339 Y N 5.297 125.788 120.300 0.319 0.000 2.264 339 Y HA 0.257 4.807 4.550 -0.000 0.000 0.315 339 Y C -2.506 173.270 175.900 -0.207 0.000 1.262 339 Y CA -2.362 55.776 58.100 0.064 0.000 1.176 339 Y CB 1.940 40.439 38.460 0.065 0.000 1.283 339 Y HN 0.273 nan 8.280 nan 0.000 0.405 340 P HA -0.150 nan 4.420 nan 0.000 0.217 340 P C 1.455 178.181 177.300 -0.958 0.000 1.148 340 P CA 2.543 65.080 63.100 -0.939 0.000 0.834 340 P CB 0.230 31.521 31.700 -0.682 0.000 0.783 341 G N -0.950 107.144 108.800 -1.176 0.000 2.443 341 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.219 341 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.219 341 G C 0.589 175.230 174.900 -0.431 0.000 1.131 341 G CA 0.155 44.662 45.100 -0.988 0.000 0.775 341 G HN 0.221 nan 8.290 nan 0.000 0.547 342 L N 0.252 121.336 121.223 -0.232 0.000 2.452 342 L HA 0.135 4.475 4.340 -0.000 0.000 0.267 342 L C 1.640 178.090 176.870 -0.701 0.000 1.188 342 L CA -0.415 54.249 54.840 -0.294 0.000 0.821 342 L CB 0.810 42.824 42.059 -0.076 0.000 1.102 342 L HN 0.137 nan 8.230 nan 0.000 0.470 343 Q N 0.492 119.951 119.800 -0.568 0.000 2.378 343 Q HA -0.061 4.279 4.340 -0.000 0.000 0.205 343 Q C 1.805 177.707 176.000 -0.164 0.000 0.954 343 Q CA 1.096 56.604 55.803 -0.493 0.000 0.901 343 Q CB 0.231 28.858 28.738 -0.185 0.000 0.981 343 Q HN 0.817 nan 8.270 nan 0.000 0.483 344 S N -0.247 115.373 115.700 -0.134 0.000 2.561 344 S HA -0.041 4.429 4.470 -0.000 0.000 0.225 344 S C 0.690 175.295 174.600 0.010 0.000 0.977 344 S CA -0.001 58.158 58.200 -0.068 0.000 0.926 344 S CB -0.219 62.898 63.200 -0.137 0.000 0.769 344 S HN 0.331 nan 8.310 nan 0.000 0.533 345 H N 3.012 122.060 119.070 -0.036 0.000 2.722 345 H HA 0.160 4.716 4.556 -0.000 0.000 0.328 345 H C -1.839 173.555 175.328 0.110 0.000 1.067 345 H CA -1.575 54.505 56.048 0.053 0.000 1.447 345 H CB 1.242 31.017 29.762 0.022 0.000 1.469 345 H HN -0.045 nan 8.280 nan 0.000 0.544 346 P HA -0.205 nan 4.420 nan 0.000 0.217 346 P C 0.498 177.897 177.300 0.165 0.000 1.158 346 P CA 1.581 64.656 63.100 -0.042 0.000 0.887 346 P CB 0.291 31.897 31.700 -0.156 0.000 0.792 347 E N -2.138 118.196 120.200 0.224 0.000 2.496 347 E HA -0.001 4.349 4.350 -0.000 0.000 0.202 347 E C 1.162 177.765 176.600 0.005 0.000 1.021 347 E CA -0.196 56.224 56.400 0.034 0.000 1.015 347 E CB -0.969 28.732 29.700 0.001 0.000 1.102 347 E HN 0.387 nan 8.360 nan 0.000 0.452 348 H N 3.174 122.331 119.070 0.144 0.000 2.394 348 H HA -0.214 4.342 4.556 -0.000 0.000 0.297 348 H C 2.015 177.346 175.328 0.006 0.000 1.113 348 H CA 2.606 58.668 56.048 0.023 0.000 1.277 348 H CB -0.111 29.687 29.762 0.060 0.000 1.370 348 H HN 0.427 nan 8.280 nan 0.000 0.506 349 H N -1.044 117.962 119.070 -0.106 0.000 2.423 349 H HA -0.049 4.507 4.556 -0.000 0.000 0.297 349 H C 2.352 177.629 175.328 -0.085 0.000 1.075 349 H CA 1.388 57.343 56.048 -0.155 0.000 1.342 349 H CB -0.653 29.077 29.762 -0.054 0.000 1.395 349 H HN 0.461 nan 8.280 nan 0.000 0.530 350 I N 1.445 121.680 120.570 -0.559 0.000 2.193 350 I HA -0.136 4.034 4.170 -0.000 0.000 0.240 350 I C 3.085 179.126 176.117 -0.128 0.000 1.084 350 I CA 0.958 62.076 61.300 -0.303 0.000 1.365 350 I CB -0.447 37.359 38.000 -0.324 0.000 1.064 350 I HN 0.283 nan 8.210 nan 0.000 0.410 351 A N 0.737 123.495 122.820 -0.105 0.000 1.892 351 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 351 A C 2.374 180.056 177.584 0.163 0.000 1.188 351 A CA 1.958 54.021 52.037 0.044 0.000 0.631 351 A CB -0.625 18.390 19.000 0.025 0.000 0.822 351 A HN 0.311 nan 8.150 nan 0.000 0.447 352 K N -0.433 119.997 120.400 0.051 0.000 2.209 352 K HA -0.166 4.154 4.320 -0.000 0.000 0.204 352 K C 2.152 178.772 176.600 0.033 0.000 1.048 352 K CA 1.619 57.953 56.287 0.077 0.000 0.940 352 K CB -0.087 32.318 32.500 -0.158 0.000 0.729 352 K HN 0.621 nan 8.250 nan 0.000 0.451 353 K N 0.731 121.129 120.400 -0.003 0.000 2.211 353 K HA -0.111 4.209 4.320 -0.000 0.000 0.201 353 K C 1.591 178.189 176.600 -0.005 0.000 1.052 353 K CA 1.043 57.328 56.287 -0.002 0.000 0.973 353 K CB 0.217 32.717 32.500 -0.000 0.000 0.766 353 K HN 0.198 nan 8.250 nan 0.000 0.466 354 Q N -0.070 119.725 119.800 -0.007 0.000 2.217 354 Q HA 0.257 4.597 4.340 -0.000 0.000 0.217 354 Q C -0.005 175.978 176.000 -0.029 0.000 0.844 354 Q CA -0.296 55.498 55.803 -0.015 0.000 0.957 354 Q CB 0.437 29.166 28.738 -0.014 0.000 1.127 354 Q HN 0.140 nan 8.270 nan 0.000 0.503 355 M N 0.803 120.382 119.600 -0.035 0.000 2.602 355 M HA 0.298 4.778 4.480 -0.000 0.000 0.312 355 M C 0.209 176.384 176.300 -0.208 0.000 1.181 355 M CA -0.389 54.842 55.300 -0.116 0.000 0.910 355 M CB 2.445 34.976 32.600 -0.115 0.000 1.723 355 M HN 0.148 nan 8.290 nan 0.000 0.459 356 T N -2.318 112.076 114.554 -0.267 0.000 2.985 356 T HA 0.458 4.808 4.350 -0.000 0.000 0.254 356 T C 0.423 174.859 174.700 -0.439 0.000 1.021 356 T CA 0.200 62.141 62.100 -0.266 0.000 0.957 356 T CB 0.242 69.019 68.868 -0.152 0.000 1.047 356 T HN 0.799 nan 8.240 nan 0.000 0.511 357 G N -0.092 108.339 108.800 -0.615 0.000 2.727 357 G HA2 0.560 4.520 3.960 -0.000 0.000 0.289 357 G HA3 0.560 4.520 3.960 -0.000 0.000 0.289 357 G C -1.193 173.136 174.900 -0.953 0.000 1.418 357 G CA -0.903 43.775 45.100 -0.704 0.000 0.818 357 G HN 0.092 nan 8.290 nan 0.000 0.486 358 F N 0.591 120.517 119.950 -0.040 0.000 2.815 358 F HA 0.547 5.074 4.527 -0.000 0.000 0.323 358 F C 1.168 176.882 175.800 -0.143 0.000 1.151 358 F CA -0.263 57.620 58.000 -0.196 0.000 1.191 358 F CB 0.757 39.500 39.000 -0.428 0.000 1.069 358 F HN 1.137 nan 8.300 nan 0.000 0.514 359 G N 0.543 109.389 108.800 0.077 0.000 2.828 359 G HA2 0.049 4.009 3.960 -0.000 0.000 0.463 359 G HA3 0.049 4.009 3.960 -0.000 0.000 0.463 359 G C 0.758 175.874 174.900 0.359 0.000 1.394 359 G CA -0.388 44.784 45.100 0.119 0.000 0.862 359 G HN 0.689 nan 8.290 nan 0.000 0.540 360 G N -0.587 108.494 108.800 0.469 0.000 3.192 360 G HA2 0.694 4.654 3.960 -0.000 0.000 0.239 360 G HA3 0.694 4.654 3.960 -0.000 0.000 0.239 360 G C 0.599 175.924 174.900 0.708 0.000 1.084 360 G CA 1.305 46.762 45.100 0.595 0.000 0.784 360 G HN 1.910 nan 8.290 nan 0.000 0.540 361 A N 0.235 123.447 122.820 0.653 0.000 2.309 361 A HA 0.748 5.067 4.320 -0.000 0.000 0.298 361 A C -0.924 176.998 177.584 0.562 0.000 1.165 361 A CA -0.355 51.998 52.037 0.527 0.000 0.821 361 A CB 1.609 20.854 19.000 0.408 0.000 1.102 361 A HN 0.357 nan 8.150 nan 0.000 0.500 362 V N 2.020 122.251 119.914 0.528 0.000 2.668 362 V HA 0.448 4.568 4.120 -0.000 0.000 0.304 362 V C -0.129 176.275 176.094 0.517 0.000 1.071 362 V CA -0.464 62.182 62.300 0.576 0.000 0.894 362 V CB 2.067 34.263 31.823 0.622 0.000 1.008 362 V HN 0.929 nan 8.190 nan 0.000 0.425 363 S N 4.744 120.734 115.700 0.483 0.000 2.537 363 S HA 0.966 5.436 4.470 -0.000 0.000 0.301 363 S C -0.851 174.153 174.600 0.673 0.000 1.092 363 S CA -0.487 57.943 58.200 0.383 0.000 1.048 363 S CB 1.477 64.769 63.200 0.153 0.000 1.053 363 S HN 0.735 nan 8.310 nan 0.000 0.501 364 F N -0.875 119.324 119.950 0.415 0.000 2.719 364 F HA 0.611 5.138 4.527 -0.000 0.000 0.309 364 F C -1.199 174.788 175.800 0.311 0.000 1.138 364 F CA -1.116 57.106 58.000 0.370 0.000 0.943 364 F CB 0.941 40.062 39.000 0.203 0.000 1.304 364 F HN 0.398 nan 8.300 nan 0.000 0.445 365 E N 1.924 122.372 120.200 0.413 0.000 2.166 365 E HA 0.581 4.931 4.350 -0.000 0.000 0.275 365 E C -1.049 175.699 176.600 0.246 0.000 0.941 365 E CA -1.190 55.365 56.400 0.257 0.000 0.784 365 E CB 2.903 32.765 29.700 0.270 0.000 1.115 365 E HN 0.472 nan 8.360 nan 0.000 0.399 366 V N 1.862 121.871 119.914 0.158 0.000 2.904 366 V HA -0.009 4.111 4.120 -0.000 0.000 0.305 366 V C 0.395 176.536 176.094 0.078 0.000 1.067 366 V CA -0.311 62.047 62.300 0.096 0.000 1.044 366 V CB 1.405 33.247 31.823 0.032 0.000 1.050 366 V HN 0.696 nan 8.190 nan 0.000 0.475 367 D N 2.087 122.517 120.400 0.050 0.000 2.688 367 D HA 0.441 5.081 4.640 -0.000 0.000 0.228 367 D C 0.276 176.606 176.300 0.050 0.000 1.116 367 D CA 0.766 54.798 54.000 0.053 0.000 1.023 367 D CB -0.310 40.517 40.800 0.046 0.000 1.100 367 D HN 0.732 nan 8.370 nan 0.000 0.487 368 G N 1.030 109.866 108.800 0.059 0.000 2.588 368 G HA2 0.351 4.311 3.960 -0.000 0.000 0.281 368 G HA3 0.351 4.311 3.960 -0.000 0.000 0.281 368 G C -1.229 173.711 174.900 0.066 0.000 1.223 368 G CA -0.527 44.609 45.100 0.060 0.000 0.871 368 G HN 0.305 nan 8.290 nan 0.000 0.492 369 D N -0.956 119.486 120.400 0.069 0.000 2.654 369 D HA 0.332 4.972 4.640 -0.000 0.000 0.255 369 D C 1.531 177.881 176.300 0.084 0.000 1.101 369 D CA -0.826 53.219 54.000 0.074 0.000 1.116 369 D CB 0.856 41.697 40.800 0.068 0.000 1.348 369 D HN 0.342 nan 8.370 nan 0.000 0.609 370 L N -0.283 120.998 121.223 0.096 0.000 1.997 370 L HA -0.189 4.151 4.340 -0.000 0.000 0.216 370 L C 1.979 178.898 176.870 0.082 0.000 1.074 370 L CA 1.636 56.541 54.840 0.107 0.000 0.763 370 L CB -0.639 41.514 42.059 0.157 0.000 0.890 370 L HN 0.430 nan 8.230 nan 0.000 0.434 371 L N -0.544 120.726 121.223 0.079 0.000 2.005 371 L HA -0.206 4.134 4.340 -0.000 0.000 0.207 371 L C 2.596 179.506 176.870 0.067 0.000 1.072 371 L CA 2.137 57.014 54.840 0.063 0.000 0.744 371 L CB -1.376 40.719 42.059 0.061 0.000 0.895 371 L HN 0.310 nan 8.230 nan 0.000 0.433 372 T N -0.653 113.946 114.554 0.075 0.000 2.652 372 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 372 T C 1.809 176.581 174.700 0.119 0.000 1.039 372 T CA 2.063 64.215 62.100 0.087 0.000 1.153 372 T CB -0.173 68.741 68.868 0.077 0.000 0.863 372 T HN 0.361 nan 8.240 nan 0.000 0.428 373 T N 2.005 116.631 114.554 0.119 0.000 2.699 373 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 373 T C 2.282 177.092 174.700 0.183 0.000 1.036 373 T CA 1.327 63.526 62.100 0.164 0.000 1.147 373 T CB -0.607 68.334 68.868 0.123 0.000 0.862 373 T HN 0.447 nan 8.240 nan 0.000 0.446 374 A N 1.557 124.437 122.820 0.100 0.000 1.883 374 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 374 A C 2.227 179.846 177.584 0.059 0.000 1.186 374 A CA 1.828 53.894 52.037 0.048 0.000 0.624 374 A CB -0.589 18.413 19.000 0.005 0.000 0.822 374 A HN 0.419 nan 8.150 nan 0.000 0.444 375 K N -1.474 118.976 120.400 0.085 0.000 2.218 375 K HA -0.204 4.116 4.320 -0.000 0.000 0.205 375 K C 1.710 178.390 176.600 0.132 0.000 1.046 375 K CA 1.748 58.087 56.287 0.086 0.000 0.933 375 K CB -0.305 32.250 32.500 0.092 0.000 0.728 375 K HN 0.527 nan 8.250 nan 0.000 0.454 376 F N 1.063 121.038 119.950 0.041 0.000 2.098 376 F HA -0.164 4.363 4.527 -0.000 0.000 0.294 376 F C 1.956 177.795 175.800 0.064 0.000 1.107 376 F CA 1.514 59.550 58.000 0.061 0.000 1.234 376 F CB -0.857 38.198 39.000 0.091 0.000 1.002 376 F HN -0.128 nan 8.300 nan 0.000 0.472 377 V N -0.591 119.116 119.914 -0.344 0.000 2.490 377 V HA -0.224 3.896 4.120 -0.000 0.000 0.250 377 V C 1.806 177.733 176.094 -0.279 0.000 1.061 377 V CA 2.506 64.534 62.300 -0.454 0.000 1.064 377 V CB -1.063 30.640 31.823 -0.200 0.000 0.670 377 V HN 0.268 nan 8.190 nan 0.000 0.461 378 D N 1.027 121.337 120.400 -0.150 0.000 2.264 378 D HA 0.067 4.707 4.640 -0.000 0.000 0.208 378 D C 2.166 178.409 176.300 -0.095 0.000 0.966 378 D CA 1.577 55.518 54.000 -0.099 0.000 0.864 378 D CB -0.167 40.604 40.800 -0.049 0.000 0.933 378 D HN 0.642 nan 8.370 nan 0.000 0.499 379 A N 0.096 122.852 122.820 -0.107 0.000 1.970 379 A HA 0.068 4.388 4.320 -0.000 0.000 0.216 379 A C 1.137 178.663 177.584 -0.097 0.000 1.170 379 A CA 0.082 52.080 52.037 -0.066 0.000 0.645 379 A CB -0.407 18.595 19.000 0.004 0.000 0.816 379 A HN 0.162 nan 8.150 nan 0.000 0.447 380 L N -0.179 120.930 121.223 -0.189 0.000 2.516 380 L HA -0.004 4.336 4.340 -0.000 0.000 0.288 380 L C 1.259 178.064 176.870 -0.110 0.000 1.246 380 L CA 0.309 55.059 54.840 -0.150 0.000 0.844 380 L CB 0.287 42.221 42.059 -0.208 0.000 1.106 380 L HN 0.273 nan 8.230 nan 0.000 0.509 381 K N 1.856 122.208 120.400 -0.081 0.000 2.502 381 K HA 0.266 4.586 4.320 -0.000 0.000 0.211 381 K C 1.391 177.915 176.600 -0.128 0.000 1.259 381 K CA 0.128 56.358 56.287 -0.094 0.000 0.983 381 K CB 0.808 33.272 32.500 -0.060 0.000 1.054 381 K HN 0.510 nan 8.250 nan 0.000 0.572 382 I N 2.311 122.823 120.570 -0.098 0.000 2.499 382 I HA 0.013 4.183 4.170 -0.000 0.000 0.243 382 I C -1.501 174.481 176.117 -0.224 0.000 1.085 382 I CA -0.275 60.956 61.300 -0.115 0.000 1.422 382 I CB -0.569 37.433 38.000 0.003 0.000 1.165 382 I HN -0.022 nan 8.210 nan 0.000 0.440 383 P HA 0.035 nan 4.420 nan 0.000 0.274 383 P C -1.402 175.710 177.300 -0.313 0.000 1.237 383 P CA 0.301 63.253 63.100 -0.247 0.000 0.793 383 P CB 0.443 31.934 31.700 -0.348 0.000 0.977 384 Y N 0.031 120.240 120.300 -0.150 0.000 2.320 384 Y HA 0.320 4.870 4.550 -0.000 0.000 0.324 384 Y C 1.096 176.900 175.900 -0.159 0.000 1.190 384 Y CA -0.416 57.607 58.100 -0.128 0.000 1.215 384 Y CB 0.733 39.133 38.460 -0.099 0.000 1.221 384 Y HN 0.127 nan 8.280 nan 0.000 0.486 385 I N 3.644 124.236 120.570 0.037 0.000 2.278 385 I HA 0.479 4.649 4.170 -0.000 0.000 0.296 385 I C 0.051 176.153 176.117 -0.026 0.000 1.121 385 I CA 0.173 61.447 61.300 -0.043 0.000 1.267 385 I CB -0.566 37.398 38.000 -0.060 0.000 1.447 385 I HN 0.655 nan 8.210 nan 0.000 0.509 386 A N 7.636 130.433 122.820 -0.038 0.000 2.564 386 A HA 0.819 5.139 4.320 -0.000 0.000 0.291 386 A C -2.853 174.712 177.584 -0.031 0.000 1.102 386 A CA -1.079 50.934 52.037 -0.041 0.000 0.660 386 A CB 1.195 20.162 19.000 -0.056 0.000 1.283 386 A HN 0.294 nan 8.150 nan 0.000 0.430 387 P HA 0.487 nan 4.420 nan 0.000 0.318 387 P C 0.482 177.783 177.300 0.001 0.000 1.309 387 P CA 0.823 63.931 63.100 0.013 0.000 0.736 387 P CB 0.314 32.018 31.700 0.008 0.000 1.440 388 S N -2.261 113.441 115.700 0.003 0.000 3.678 388 S HA -0.038 4.431 4.470 -0.000 0.000 0.657 388 S C -0.798 173.770 174.600 -0.053 0.000 2.117 388 S CA 0.806 58.900 58.200 -0.177 0.000 2.262 388 S CB -1.406 61.647 63.200 -0.244 0.000 0.326 388 S HN 0.632 nan 8.310 nan 0.000 1.652 389 F N -2.795 117.042 119.950 -0.190 0.000 2.829 389 F HA 0.634 5.161 4.527 -0.000 0.000 0.319 389 F C 0.802 176.315 175.800 -0.477 0.000 1.153 389 F CA -0.003 57.858 58.000 -0.233 0.000 0.912 389 F CB 0.698 39.625 39.000 -0.121 0.000 1.292 389 F HN 1.734 nan 8.300 nan 0.000 0.447 390 G N -0.425 108.136 108.800 -0.398 0.000 2.238 390 G HA2 0.207 4.167 3.960 -0.000 0.000 0.217 390 G HA3 0.207 4.167 3.960 -0.000 0.000 0.217 390 G C 0.420 174.989 174.900 -0.551 0.000 0.996 390 G CA -0.009 44.407 45.100 -1.140 0.000 0.632 390 G HN 1.725 nan 8.290 nan 0.000 0.503 391 G N -0.885 107.733 108.800 -0.303 0.000 2.580 391 G HA2 0.412 4.372 3.960 -0.000 0.000 0.278 391 G HA3 0.412 4.372 3.960 -0.000 0.000 0.278 391 G C 1.368 176.202 174.900 -0.109 0.000 1.212 391 G CA 0.507 45.489 45.100 -0.197 0.000 0.939 391 G HN 0.693 nan 8.290 nan 0.000 0.513 392 C N -0.586 118.630 119.300 -0.139 0.000 2.413 392 C HA 0.008 4.468 4.460 -0.000 0.000 0.277 392 C C 1.280 176.283 174.990 0.022 0.000 1.265 392 C CA 0.507 59.484 59.018 -0.068 0.000 1.752 392 C CB -1.012 26.655 27.740 -0.121 0.000 1.998 392 C HN 0.656 nan 8.230 nan 0.000 0.489 393 E N 1.238 121.458 120.200 0.033 0.000 2.338 393 E HA 0.256 4.606 4.350 -0.000 0.000 0.272 393 E C 0.071 176.726 176.600 0.092 0.000 1.029 393 E CA 0.173 56.636 56.400 0.105 0.000 0.872 393 E CB 0.523 30.344 29.700 0.201 0.000 1.015 393 E HN 0.243 nan 8.360 nan 0.000 0.417 394 S N 2.185 117.939 115.700 0.090 0.000 2.580 394 S HA 0.424 4.894 4.470 -0.000 0.000 0.274 394 S C 0.132 174.683 174.600 -0.083 0.000 1.329 394 S CA -0.392 57.833 58.200 0.041 0.000 1.036 394 S CB 0.268 63.547 63.200 0.132 0.000 0.919 394 S HN 0.316 nan 8.310 nan 0.000 0.515 395 I N 1.806 122.239 120.570 -0.230 0.000 2.828 395 I HA 0.594 4.764 4.170 -0.000 0.000 0.302 395 I C -0.927 174.873 176.117 -0.528 0.000 1.101 395 I CA -0.983 60.166 61.300 -0.251 0.000 1.031 395 I CB 2.158 40.105 38.000 -0.088 0.000 1.231 395 I HN 0.312 nan 8.210 nan 0.000 0.427 396 V N 0.917 120.581 119.914 -0.416 0.000 3.078 396 V HA 0.825 4.944 4.120 -0.000 0.000 0.311 396 V C -1.411 174.565 176.094 -0.197 0.000 1.138 396 V CA -0.562 61.486 62.300 -0.419 0.000 1.007 396 V CB 2.282 33.820 31.823 -0.474 0.000 1.045 396 V HN 0.925 nan 8.190 nan 0.000 0.432 397 D N 0.898 121.215 120.400 -0.138 0.000 2.798 397 D HA 0.158 4.798 4.640 -0.000 0.000 0.265 397 D C -1.509 174.754 176.300 -0.060 0.000 1.223 397 D CA -0.572 53.379 54.000 -0.082 0.000 0.743 397 D CB 2.053 42.825 40.800 -0.047 0.000 1.276 397 D HN 0.564 nan 8.370 nan 0.000 0.421 398 Q N 1.055 120.828 119.800 -0.044 0.000 2.509 398 Q HA 0.325 4.665 4.340 -0.000 0.000 0.236 398 Q C -1.789 174.224 176.000 0.022 0.000 1.073 398 Q CA -1.904 53.885 55.803 -0.022 0.000 0.867 398 Q CB 1.721 30.446 28.738 -0.023 0.000 1.181 398 Q HN 0.202 nan 8.270 nan 0.000 0.526 399 P HA -0.337 nan 4.420 nan 0.000 0.219 399 P C 0.886 178.331 177.300 0.243 0.000 1.153 399 P CA 1.839 65.014 63.100 0.125 0.000 0.865 399 P CB 0.286 32.010 31.700 0.040 0.000 0.788 400 A N -0.990 121.925 122.820 0.158 0.000 1.873 400 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 400 A C 2.214 180.028 177.584 0.383 0.000 1.193 400 A CA 2.071 54.256 52.037 0.246 0.000 0.629 400 A CB -1.540 17.581 19.000 0.201 0.000 0.826 400 A HN 0.181 nan 8.150 nan 0.000 0.447 401 I N -1.824 118.858 120.570 0.186 0.000 2.400 401 I HA -0.143 4.027 4.170 -0.000 0.000 0.248 401 I C 2.696 178.826 176.117 0.022 0.000 1.109 401 I CA 0.676 61.967 61.300 -0.015 0.000 1.425 401 I CB -0.352 37.433 38.000 -0.359 0.000 1.094 401 I HN 0.222 nan 8.210 nan 0.000 0.425 402 M N 0.870 120.488 119.600 0.030 0.000 2.065 402 M HA -0.148 4.332 4.480 -0.000 0.000 0.259 402 M C 1.910 178.236 176.300 0.044 0.000 1.069 402 M CA 2.037 57.350 55.300 0.021 0.000 1.110 402 M CB -0.737 31.876 32.600 0.023 0.000 1.328 402 M HN 0.218 nan 8.290 nan 0.000 0.405 403 S N -2.641 113.108 115.700 0.081 0.000 2.701 403 S HA 0.186 4.656 4.470 -0.000 0.000 0.242 403 S C 0.280 174.679 174.600 -0.335 0.000 1.025 403 S CA -0.457 57.671 58.200 -0.120 0.000 1.016 403 S CB 0.076 63.136 63.200 -0.233 0.000 0.977 403 S HN 0.418 nan 8.310 nan 0.000 0.546 404 Y N -1.044 119.331 120.300 0.125 0.000 2.767 404 Y HA 0.354 4.904 4.550 -0.000 0.000 0.254 404 Y C 1.004 177.018 175.900 0.191 0.000 1.133 404 Y CA -1.343 56.832 58.100 0.126 0.000 1.225 404 Y CB -0.008 38.513 38.460 0.102 0.000 1.312 404 Y HN 0.382 nan 8.280 nan 0.000 0.560 405 W N 2.801 124.162 121.300 0.101 0.000 2.421 405 W HA -0.182 4.478 4.660 -0.000 0.000 0.270 405 W C 1.261 177.810 176.519 0.050 0.000 1.233 405 W CA 1.939 59.325 57.345 0.068 0.000 1.226 405 W CB 0.250 29.733 29.460 0.039 0.000 1.121 405 W HN 0.361 nan 8.180 nan 0.000 0.579 406 D N 0.339 120.795 120.400 0.093 0.000 2.348 406 D HA -0.103 4.537 4.640 -0.000 0.000 0.216 406 D C 0.783 177.053 176.300 -0.050 0.000 0.970 406 D CA 0.684 54.682 54.000 -0.004 0.000 0.889 406 D CB -0.476 40.336 40.800 0.020 0.000 0.912 406 D HN 0.154 nan 8.370 nan 0.000 0.524 407 L N 1.065 122.271 121.223 -0.028 0.000 2.358 407 L HA 0.238 4.578 4.340 -0.000 0.000 0.268 407 L C 0.758 177.560 176.870 -0.114 0.000 1.032 407 L CA -1.019 53.807 54.840 -0.025 0.000 0.805 407 L CB 1.726 43.832 42.059 0.079 0.000 1.253 407 L HN -0.058 nan 8.230 nan 0.000 0.452 408 S N -0.426 115.219 115.700 -0.092 0.000 2.580 408 S HA 0.053 4.522 4.470 -0.000 0.000 0.274 408 S C 0.634 175.177 174.600 -0.096 0.000 1.329 408 S CA -0.556 57.572 58.200 -0.120 0.000 1.036 408 S CB 1.463 64.613 63.200 -0.083 0.000 0.919 408 S HN 0.719 nan 8.310 nan 0.000 0.515 409 Q N 2.241 121.974 119.800 -0.112 0.000 2.197 409 Q HA -0.231 4.109 4.340 -0.000 0.000 0.211 409 Q C 1.783 177.760 176.000 -0.038 0.000 0.993 409 Q CA 2.509 58.273 55.803 -0.066 0.000 0.883 409 Q CB -0.580 28.127 28.738 -0.053 0.000 0.916 409 Q HN 0.904 nan 8.270 nan 0.000 0.418 410 S N 0.211 115.885 115.700 -0.043 0.000 2.371 410 S HA -0.099 4.371 4.470 -0.000 0.000 0.224 410 S C 1.391 175.965 174.600 -0.042 0.000 1.029 410 S CA 0.994 59.171 58.200 -0.039 0.000 0.978 410 S CB -0.295 62.882 63.200 -0.040 0.000 0.833 410 S HN 0.408 nan 8.310 nan 0.000 0.466 411 D N 1.265 121.643 120.400 -0.037 0.000 2.219 411 D HA 0.027 4.667 4.640 -0.000 0.000 0.205 411 D C 2.140 178.440 176.300 -0.000 0.000 0.970 411 D CA 0.635 54.620 54.000 -0.026 0.000 0.851 411 D CB -0.152 40.644 40.800 -0.007 0.000 0.943 411 D HN 0.329 nan 8.370 nan 0.000 0.488 412 R N 0.343 120.846 120.500 0.005 0.000 2.057 412 R HA 0.032 4.372 4.340 -0.000 0.000 0.229 412 R C 2.197 178.487 176.300 -0.016 0.000 1.136 412 R CA 1.108 57.214 56.100 0.010 0.000 0.952 412 R CB -0.267 30.040 30.300 0.012 0.000 0.848 412 R HN 0.066 nan 8.270 nan 0.000 0.430 413 A N 1.335 124.144 122.820 -0.019 0.000 2.019 413 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 413 A C 1.964 179.526 177.584 -0.038 0.000 1.164 413 A CA 1.207 53.233 52.037 -0.019 0.000 0.644 413 A CB -0.350 18.638 19.000 -0.019 0.000 0.805 413 A HN 0.208 nan 8.150 nan 0.000 0.449 414 K N -2.233 118.121 120.400 -0.076 0.000 2.362 414 K HA -0.159 4.161 4.320 -0.000 0.000 0.202 414 K C -0.243 176.200 176.600 -0.260 0.000 1.045 414 K CA 1.066 57.244 56.287 -0.182 0.000 0.936 414 K CB -0.144 32.219 32.500 -0.228 0.000 0.747 414 K HN 0.525 nan 8.250 nan 0.000 0.467 415 Y N -0.623 119.663 120.300 -0.023 0.000 2.666 415 Y HA 0.226 4.776 4.550 -0.000 0.000 0.264 415 Y C 0.845 176.735 175.900 -0.016 0.000 1.054 415 Y CA -0.381 57.709 58.100 -0.015 0.000 1.121 415 Y CB 0.875 39.339 38.460 0.007 0.000 1.190 415 Y HN 0.206 nan 8.280 nan 0.000 0.587 416 G N 0.204 109.077 108.800 0.123 0.000 2.377 416 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.250 416 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.250 416 G C 0.267 175.260 174.900 0.156 0.000 1.039 416 G CA 0.266 45.413 45.100 0.079 0.000 0.625 416 G HN 0.169 nan 8.290 nan 0.000 0.526 417 I N 2.481 123.074 120.570 0.040 0.000 2.581 417 I HA 0.258 4.428 4.170 -0.000 0.000 0.285 417 I C 0.826 176.939 176.117 -0.006 0.000 1.129 417 I CA 0.541 61.795 61.300 -0.077 0.000 1.397 417 I CB -0.054 37.672 38.000 -0.456 0.000 1.399 417 I HN 0.142 nan 8.210 nan 0.000 0.537 418 M N 5.078 124.709 119.600 0.052 0.000 2.578 418 M HA 0.270 4.750 4.480 -0.000 0.000 0.321 418 M C 0.717 177.062 176.300 0.075 0.000 1.182 418 M CA -0.649 54.690 55.300 0.065 0.000 0.965 418 M CB 1.407 34.058 32.600 0.085 0.000 1.694 418 M HN 0.302 nan 8.290 nan 0.000 0.461 419 D N 0.622 121.077 120.400 0.091 0.000 2.384 419 D HA -0.065 4.575 4.640 -0.000 0.000 0.222 419 D C 1.204 177.559 176.300 0.091 0.000 0.976 419 D CA 1.005 55.073 54.000 0.114 0.000 0.915 419 D CB -0.119 40.759 40.800 0.130 0.000 0.896 419 D HN 0.603 nan 8.370 nan 0.000 0.523 420 N N -0.517 118.235 118.700 0.085 0.000 2.305 420 N HA -0.009 4.731 4.740 -0.000 0.000 0.179 420 N C 0.367 175.916 175.510 0.064 0.000 1.019 420 N CA -0.384 52.718 53.050 0.086 0.000 0.869 420 N CB 0.327 38.876 38.487 0.102 0.000 1.000 420 N HN 0.023 nan 8.380 nan 0.000 0.431 421 L N 2.157 123.418 121.223 0.064 0.000 2.578 421 L HA 0.013 4.353 4.340 -0.000 0.000 0.279 421 L C -0.756 176.059 176.870 -0.093 0.000 1.227 421 L CA 0.775 55.621 54.840 0.010 0.000 0.900 421 L CB 0.520 42.578 42.059 -0.003 0.000 1.144 421 L HN -0.209 nan 8.230 nan 0.000 0.496 422 V N 6.515 126.276 119.914 -0.255 0.000 2.569 422 V HA 0.452 4.572 4.120 -0.000 0.000 0.301 422 V C -0.116 175.753 176.094 -0.374 0.000 1.044 422 V CA -0.785 61.308 62.300 -0.345 0.000 0.874 422 V CB 1.699 33.214 31.823 -0.513 0.000 1.002 422 V HN 0.723 nan 8.190 nan 0.000 0.424 423 R N 3.743 124.146 120.500 -0.160 0.000 2.229 423 R HA 0.438 4.778 4.340 -0.000 0.000 0.328 423 R C -1.694 174.616 176.300 0.018 0.000 1.009 423 R CA -0.397 55.672 56.100 -0.052 0.000 0.864 423 R CB 1.003 31.276 30.300 -0.045 0.000 1.085 423 R HN 0.546 nan 8.270 nan 0.000 0.453 424 F N 2.168 122.119 119.950 0.002 0.000 2.426 424 F HA 0.218 4.745 4.527 -0.000 0.000 0.348 424 F C -0.030 175.678 175.800 -0.153 0.000 1.124 424 F CA -0.314 57.630 58.000 -0.093 0.000 1.008 424 F CB 1.817 40.758 39.000 -0.098 0.000 1.139 424 F HN 0.306 nan 8.300 nan 0.000 0.452 425 S N 6.970 122.592 115.700 -0.129 0.000 2.466 425 S HA 0.413 4.882 4.470 -0.000 0.000 0.313 425 S C -0.671 174.012 174.600 0.138 0.000 1.078 425 S CA -0.493 57.766 58.200 0.098 0.000 1.115 425 S CB -0.597 62.672 63.200 0.114 0.000 1.006 425 S HN 0.395 nan 8.310 nan 0.000 0.487 426 F N 3.818 124.072 119.950 0.507 0.000 2.541 426 F HA 0.327 4.854 4.527 -0.000 0.000 0.378 426 F C 1.629 177.600 175.800 0.286 0.000 1.068 426 F CA 0.436 58.708 58.000 0.454 0.000 1.199 426 F CB 0.244 39.451 39.000 0.346 0.000 1.091 426 F HN 0.678 nan 8.300 nan 0.000 0.555 427 G N 1.920 110.953 108.800 0.389 0.000 2.711 427 G HA2 0.144 4.104 3.960 -0.000 0.000 0.186 427 G HA3 0.144 4.104 3.960 -0.000 0.000 0.186 427 G C 0.551 175.584 174.900 0.221 0.000 1.635 427 G CA -0.084 45.155 45.100 0.231 0.000 1.065 427 G HN 0.476 nan 8.290 nan 0.000 0.545 428 V N -0.045 119.959 119.914 0.150 0.000 3.398 428 V HA 0.213 4.333 4.120 -0.000 0.000 0.298 428 V C 0.578 176.739 176.094 0.112 0.000 1.496 428 V CA 0.168 62.538 62.300 0.116 0.000 1.044 428 V CB 0.036 31.893 31.823 0.057 0.000 0.880 428 V HN 0.579 nan 8.190 nan 0.000 0.443 429 E N 0.827 121.105 120.200 0.130 0.000 2.478 429 E HA -0.010 4.340 4.350 -0.000 0.000 0.262 429 E C -0.081 176.594 176.600 0.125 0.000 1.243 429 E CA 0.384 56.852 56.400 0.114 0.000 1.039 429 E CB 0.218 29.991 29.700 0.121 0.000 0.983 429 E HN 0.287 nan 8.360 nan 0.000 0.479 430 D N -0.266 120.195 120.400 0.101 0.000 2.390 430 D HA 0.010 4.650 4.640 -0.000 0.000 0.249 430 D C 0.207 176.595 176.300 0.147 0.000 1.144 430 D CA -0.046 54.019 54.000 0.109 0.000 0.880 430 D CB 0.345 41.186 40.800 0.068 0.000 1.182 430 D HN 0.305 nan 8.370 nan 0.000 0.451 431 F N 3.253 123.205 119.950 0.004 0.000 2.043 431 F HA -0.298 4.229 4.527 -0.000 0.000 0.297 431 F C 1.721 177.511 175.800 -0.016 0.000 1.118 431 F CA 1.802 59.788 58.000 -0.025 0.000 1.202 431 F CB -0.279 38.688 39.000 -0.055 0.000 0.965 431 F HN 0.435 nan 8.300 nan 0.000 0.482 432 D N 0.322 120.589 120.400 -0.220 0.000 2.133 432 D HA -0.216 4.424 4.640 -0.000 0.000 0.192 432 D C 1.995 178.166 176.300 -0.214 0.000 1.001 432 D CA 1.815 55.624 54.000 -0.319 0.000 0.844 432 D CB -0.605 40.115 40.800 -0.133 0.000 0.944 432 D HN 0.376 nan 8.370 nan 0.000 0.447 433 D N 0.136 120.482 120.400 -0.089 0.000 2.117 433 D HA -0.089 4.551 4.640 -0.000 0.000 0.197 433 D C 2.428 178.710 176.300 -0.028 0.000 0.987 433 D CA 0.402 54.377 54.000 -0.041 0.000 0.829 433 D CB -0.225 40.577 40.800 0.005 0.000 0.961 433 D HN 0.231 nan 8.370 nan 0.000 0.460 434 L N 0.597 121.819 121.223 -0.001 0.000 2.005 434 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 434 L C 2.528 179.385 176.870 -0.022 0.000 1.072 434 L CA 1.074 55.960 54.840 0.076 0.000 0.744 434 L CB -0.354 41.840 42.059 0.225 0.000 0.895 434 L HN -0.032 nan 8.230 nan 0.000 0.433 435 K N 0.533 120.799 120.400 -0.224 0.000 2.001 435 K HA -0.276 4.044 4.320 -0.000 0.000 0.214 435 K C 2.110 178.612 176.600 -0.164 0.000 1.050 435 K CA 1.881 57.981 56.287 -0.311 0.000 0.934 435 K CB -0.280 31.771 32.500 -0.749 0.000 0.718 435 K HN 0.254 nan 8.250 nan 0.000 0.443 436 A N 1.236 123.958 122.820 -0.163 0.000 1.917 436 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 436 A C 1.933 179.501 177.584 -0.026 0.000 1.182 436 A CA 2.359 54.346 52.037 -0.085 0.000 0.633 436 A CB -1.012 17.941 19.000 -0.078 0.000 0.819 436 A HN 0.685 nan 8.150 nan 0.000 0.448 437 D N -0.195 120.200 120.400 -0.009 0.000 2.084 437 D HA -0.133 4.507 4.640 -0.000 0.000 0.194 437 D C 1.762 178.106 176.300 0.072 0.000 0.990 437 D CA 1.606 55.624 54.000 0.031 0.000 0.826 437 D CB -0.280 40.550 40.800 0.050 0.000 0.971 437 D HN 0.481 nan 8.370 nan 0.000 0.453 438 I N 0.069 120.689 120.570 0.083 0.000 2.163 438 I HA -0.266 3.904 4.170 -0.000 0.000 0.243 438 I C 2.471 178.671 176.117 0.137 0.000 1.085 438 I CA 0.686 62.078 61.300 0.153 0.000 1.347 438 I CB -0.246 37.781 38.000 0.045 0.000 1.044 438 I HN 0.135 nan 8.210 nan 0.000 0.408 439 L N 0.130 121.379 121.223 0.044 0.000 1.976 439 L HA -0.250 4.090 4.340 -0.000 0.000 0.209 439 L C 2.777 179.696 176.870 0.082 0.000 1.071 439 L CA 1.499 56.367 54.840 0.047 0.000 0.746 439 L CB -0.946 41.130 42.059 0.027 0.000 0.890 439 L HN 0.383 nan 8.230 nan 0.000 0.432 440 Q N 0.772 120.611 119.800 0.065 0.000 2.133 440 Q HA -0.285 4.055 4.340 -0.000 0.000 0.208 440 Q C 2.074 178.136 176.000 0.103 0.000 0.991 440 Q CA 2.410 58.252 55.803 0.065 0.000 0.867 440 Q CB -0.125 28.637 28.738 0.039 0.000 0.911 440 Q HN 0.518 nan 8.270 nan 0.000 0.417 441 A N 1.134 124.045 122.820 0.152 0.000 1.898 441 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 441 A C 2.036 179.833 177.584 0.354 0.000 1.181 441 A CA 0.803 52.984 52.037 0.240 0.000 0.620 441 A CB -0.600 18.542 19.000 0.237 0.000 0.819 441 A HN 0.434 nan 8.150 nan 0.000 0.442 442 L N 0.118 121.499 121.223 0.262 0.000 2.855 442 L HA -0.012 4.328 4.340 -0.000 0.000 0.257 442 L C 0.035 176.945 176.870 0.066 0.000 1.206 442 L CA 0.253 55.091 54.840 -0.003 0.000 1.042 442 L CB -0.281 41.550 42.059 -0.380 0.000 1.321 442 L HN 0.294 nan 8.230 nan 0.000 0.417 443 D N -2.780 117.691 120.400 0.117 0.000 2.525 443 D HA 0.063 4.703 4.640 -0.000 0.000 0.231 443 D C 1.419 177.772 176.300 0.088 0.000 1.216 443 D CA 0.222 54.283 54.000 0.101 0.000 0.813 443 D CB 0.768 41.621 40.800 0.087 0.000 1.108 443 D HN 0.022 nan 8.370 nan 0.000 0.524 444 S N -0.230 115.534 115.700 0.107 0.000 2.540 444 S HA 0.258 4.728 4.470 -0.000 0.000 0.218 444 S C 1.049 175.704 174.600 0.092 0.000 0.977 444 S CA -0.303 57.951 58.200 0.091 0.000 0.918 444 S CB 1.018 64.275 63.200 0.094 0.000 0.806 444 S HN 0.093 nan 8.310 nan 0.000 0.496 445 I N 0.000 120.629 120.570 0.099 0.000 2.984 445 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 445 I CA 0.000 61.351 61.300 0.085 0.000 1.566 445 I CB 0.000 38.039 38.000 0.066 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494