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_E 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 0.000 175.832 175.900 -0.114 0.000 1.272 50 Y CA 0.000 58.051 58.100 -0.081 0.000 1.940 50 Y CB 0.000 38.404 38.460 -0.093 0.000 1.050 51 A N 0.206 122.952 122.820 -0.123 0.000 2.479 51 A HA 0.603 4.923 4.320 -0.000 0.000 0.296 51 A C 0.550 177.964 177.584 -0.283 0.000 1.121 51 A CA 0.065 51.897 52.037 -0.341 0.000 0.743 51 A CB 0.921 19.426 19.000 -0.825 0.000 1.323 51 A HN 0.589 nan 8.150 nan 0.000 0.415 52 S N -0.437 115.162 115.700 -0.168 0.000 2.458 52 S HA 0.001 4.471 4.470 -0.000 0.000 0.223 52 S C 1.213 175.805 174.600 -0.013 0.000 1.019 52 S CA 1.175 59.349 58.200 -0.042 0.000 0.937 52 S CB -0.639 62.595 63.200 0.056 0.000 0.788 52 S HN 1.037 nan 8.310 nan 0.000 0.511 53 F N 0.999 120.948 119.950 -0.000 0.000 2.743 53 F HA 0.502 5.029 4.527 -0.000 0.000 0.297 53 F C 0.467 176.268 175.800 0.003 0.000 1.131 53 F CA -0.509 57.488 58.000 -0.005 0.000 1.426 53 F CB -0.333 38.655 39.000 -0.019 0.000 1.116 53 F HN -0.019 nan 8.300 nan 0.000 0.583 54 L N 2.817 123.724 121.223 -0.526 0.000 2.314 54 L HA 0.336 4.676 4.340 -0.000 0.000 0.275 54 L C 0.107 176.881 176.870 -0.161 0.000 1.068 54 L CA -0.238 54.413 54.840 -0.314 0.000 0.894 54 L CB 0.259 42.067 42.059 -0.419 0.000 1.275 54 L HN 0.182 nan 8.230 nan 0.000 0.432 55 N N 0.482 119.136 118.700 -0.076 0.000 2.203 55 N HA 0.039 4.779 4.740 -0.000 0.000 0.207 55 N C 0.147 175.635 175.510 -0.037 0.000 1.130 55 N CA 0.044 53.065 53.050 -0.048 0.000 0.861 55 N CB 1.300 39.775 38.487 -0.021 0.000 1.005 55 N HN 0.377 nan 8.380 nan 0.000 0.507 56 S N -0.055 115.618 115.700 -0.044 0.000 2.536 56 S HA 0.273 4.743 4.470 -0.000 0.000 0.298 56 S C 0.428 174.984 174.600 -0.073 0.000 1.083 56 S CA -0.537 57.639 58.200 -0.041 0.000 0.995 56 S CB 1.705 64.892 63.200 -0.022 0.000 1.058 56 S HN -0.122 nan 8.310 nan 0.000 0.488 57 D N 3.613 123.970 120.400 -0.071 0.000 2.117 57 D HA 0.001 4.641 4.640 -0.000 0.000 0.197 57 D C 2.024 178.218 176.300 -0.177 0.000 0.987 57 D CA 1.764 55.706 54.000 -0.097 0.000 0.829 57 D CB -0.701 40.059 40.800 -0.066 0.000 0.961 57 D HN 0.757 nan 8.370 nan 0.000 0.460 58 G N 0.118 108.780 108.800 -0.230 0.000 2.440 58 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 58 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 58 G C 1.808 176.352 174.900 -0.592 0.000 1.154 58 G CA 1.261 45.946 45.100 -0.692 0.000 0.767 58 G HN 0.271 nan 8.290 nan 0.000 0.552 59 S N -0.107 115.445 115.700 -0.247 0.000 2.406 59 S HA -0.042 4.428 4.470 -0.000 0.000 0.228 59 S C 2.423 176.988 174.600 -0.058 0.000 1.020 59 S CA 0.885 59.039 58.200 -0.077 0.000 0.965 59 S CB -0.079 63.124 63.200 0.005 0.000 0.798 59 S HN 0.183 nan 8.310 nan 0.000 0.488 60 V N 2.223 122.060 119.914 -0.129 0.000 2.270 60 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 60 V C 2.689 178.670 176.094 -0.189 0.000 1.043 60 V CA 1.655 63.862 62.300 -0.155 0.000 1.014 60 V CB -1.199 30.534 31.823 -0.149 0.000 0.645 60 V HN 0.541 nan 8.190 nan 0.000 0.447 61 A N -0.677 122.024 122.820 -0.199 0.000 2.139 61 A HA -0.182 4.138 4.320 -0.000 0.000 0.221 61 A C 2.092 179.564 177.584 -0.188 0.000 1.159 61 A CA 1.890 53.817 52.037 -0.185 0.000 0.662 61 A CB -0.509 18.389 19.000 -0.170 0.000 0.796 61 A HN 0.581 nan 8.150 nan 0.000 0.463 62 I N -2.629 117.816 120.570 -0.208 0.000 2.499 62 I HA -0.049 4.121 4.170 -0.000 0.000 0.243 62 I C 2.018 177.928 176.117 -0.345 0.000 1.085 62 I CA 0.966 62.107 61.300 -0.265 0.000 1.422 62 I CB -0.266 37.561 38.000 -0.289 0.000 1.165 62 I HN 0.327 nan 8.210 nan 0.000 0.440 63 H N 0.672 119.671 119.070 -0.119 0.000 2.563 63 H HA 0.348 4.904 4.556 -0.000 0.000 0.264 63 H C 0.899 176.045 175.328 -0.304 0.000 0.957 63 H CA 0.123 56.108 56.048 -0.104 0.000 1.173 63 H CB 0.064 29.840 29.762 0.024 0.000 1.420 63 H HN 0.210 nan 8.280 nan 0.000 0.551 64 A N 1.092 123.682 122.820 -0.384 0.000 2.545 64 A HA 0.374 4.694 4.320 -0.000 0.000 0.253 64 A C 1.492 178.746 177.584 -0.550 0.000 1.074 64 A CA 0.756 52.307 52.037 -0.810 0.000 0.760 64 A CB -0.902 17.789 19.000 -0.515 0.000 1.005 64 A HN 0.688 nan 8.150 nan 0.000 0.506 65 G N 1.999 110.428 108.800 -0.619 0.000 2.147 65 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.244 65 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.244 65 G C 0.187 175.105 174.900 0.030 0.000 1.005 65 G CA 0.792 45.845 45.100 -0.078 0.000 0.713 65 G HN 0.854 nan 8.290 nan 0.000 0.515 66 E N -2.107 118.140 120.200 0.078 0.000 3.383 66 E HA 0.106 4.456 4.350 -0.000 0.000 0.256 66 E C 1.959 178.686 176.600 0.212 0.000 1.197 66 E CA -0.136 56.336 56.400 0.120 0.000 1.851 66 E CB -0.092 29.637 29.700 0.048 0.000 2.128 66 E HN 0.093 nan 8.360 nan 0.000 0.951 67 R N 1.808 122.483 120.500 0.292 0.000 2.119 67 R HA -0.068 4.272 4.340 -0.000 0.000 0.246 67 R C 1.921 178.395 176.300 0.289 0.000 1.146 67 R CA 1.564 57.870 56.100 0.344 0.000 0.962 67 R CB -0.419 30.142 30.300 0.435 0.000 0.863 67 R HN 0.178 nan 8.270 nan 0.000 0.442 68 L N -1.583 119.857 121.223 0.361 0.000 2.529 68 L HA 0.330 4.670 4.340 -0.000 0.000 0.223 68 L C 0.770 177.722 176.870 0.136 0.000 1.113 68 L CA 0.171 55.130 54.840 0.197 0.000 0.861 68 L CB 0.235 42.320 42.059 0.044 0.000 1.012 68 L HN 0.399 nan 8.230 nan 0.000 0.461 69 G N -0.534 108.368 108.800 0.170 0.000 2.350 69 G HA2 0.143 4.103 3.960 -0.000 0.000 0.305 69 G HA3 0.143 4.103 3.960 -0.000 0.000 0.305 69 G C -0.492 174.485 174.900 0.128 0.000 1.479 69 G CA -0.711 44.459 45.100 0.118 0.000 0.949 69 G HN -0.094 nan 8.290 nan 0.000 0.651 70 R N -0.836 119.722 120.500 0.096 0.000 2.556 70 R HA 0.388 4.728 4.340 -0.000 0.000 0.276 70 R C 1.756 178.107 176.300 0.085 0.000 0.931 70 R CA 1.171 57.327 56.100 0.094 0.000 1.061 70 R CB 0.755 31.106 30.300 0.085 0.000 1.432 70 R HN 1.986 nan 8.270 nan 0.000 0.547 71 G N 1.135 109.974 108.800 0.066 0.000 2.284 71 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.247 71 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.247 71 G C 0.033 174.960 174.900 0.045 0.000 1.012 71 G CA 0.192 45.321 45.100 0.049 0.000 0.618 71 G HN 0.269 nan 8.290 nan 0.000 0.521 72 I N 2.912 123.518 120.570 0.060 0.000 2.555 72 I HA 0.449 4.619 4.170 -0.000 0.000 0.275 72 I C 0.677 176.823 176.117 0.047 0.000 1.082 72 I CA -0.537 60.796 61.300 0.055 0.000 1.167 72 I CB 0.739 38.783 38.000 0.073 0.000 1.312 72 I HN 0.004 nan 8.210 nan 0.000 0.493 73 V N 6.581 126.517 119.914 0.036 0.000 2.644 73 V HA 0.208 4.328 4.120 -0.000 0.000 0.305 73 V C 0.636 176.749 176.094 0.033 0.000 1.053 73 V CA 0.423 62.744 62.300 0.034 0.000 1.186 73 V CB 0.051 31.889 31.823 0.026 0.000 0.895 73 V HN 0.861 nan 8.190 nan 0.000 0.490 74 T N 0.167 114.742 114.554 0.035 0.000 2.886 74 T HA 0.346 4.696 4.350 -0.000 0.000 0.330 74 T C -0.401 174.319 174.700 0.033 0.000 1.488 74 T CA -0.474 61.645 62.100 0.031 0.000 1.054 74 T CB 1.795 70.682 68.868 0.031 0.000 1.348 74 T HN 0.685 nan 8.240 nan 0.000 0.489 75 D N -0.007 120.409 120.400 0.027 0.000 2.395 75 D HA 0.394 5.034 4.640 -0.000 0.000 0.226 75 D C 0.668 176.986 176.300 0.030 0.000 1.146 75 D CA -0.420 53.597 54.000 0.027 0.000 0.830 75 D CB -0.257 40.556 40.800 0.021 0.000 0.958 75 D HN 0.829 nan 8.370 nan 0.000 0.501 76 A N 0.218 123.058 122.820 0.033 0.000 2.316 76 A HA 0.484 4.804 4.320 -0.000 0.000 0.284 76 A C 1.177 178.790 177.584 0.047 0.000 1.115 76 A CA -0.667 51.390 52.037 0.034 0.000 0.812 76 A CB 0.561 19.578 19.000 0.029 0.000 1.064 76 A HN 0.127 nan 8.150 nan 0.000 0.489 77 I N 0.579 121.178 120.570 0.049 0.000 2.406 77 I HA -0.078 4.092 4.170 -0.000 0.000 0.249 77 I C 1.678 177.832 176.117 0.063 0.000 1.122 77 I CA 1.547 62.882 61.300 0.058 0.000 1.431 77 I CB -0.144 37.888 38.000 0.053 0.000 1.087 77 I HN 0.826 nan 8.210 nan 0.000 0.424 78 T N -2.202 112.394 114.554 0.071 0.000 2.912 78 T HA 0.270 4.620 4.350 -0.000 0.000 0.280 78 T C 0.195 174.963 174.700 0.113 0.000 0.989 78 T CA -0.626 61.537 62.100 0.106 0.000 0.995 78 T CB 1.251 70.220 68.868 0.168 0.000 1.077 78 T HN -0.111 nan 8.240 nan 0.000 0.531 79 T N 3.719 118.375 114.554 0.170 0.000 2.794 79 T HA 0.441 4.791 4.350 -0.000 0.000 0.296 79 T C -2.339 172.426 174.700 0.109 0.000 0.949 79 T CA -0.637 61.550 62.100 0.145 0.000 1.101 79 T CB 0.551 69.515 68.868 0.160 0.000 0.905 79 T HN 0.528 nan 8.240 nan 0.000 0.516 80 P HA 0.268 nan 4.420 nan 0.000 0.275 80 P C -0.825 176.449 177.300 -0.043 0.000 1.227 80 P CA -0.534 62.548 63.100 -0.029 0.000 0.781 80 P CB 0.476 32.172 31.700 -0.008 0.000 0.906 81 V N 3.889 123.729 119.914 -0.124 0.000 2.385 81 V HA 0.108 4.228 4.120 -0.000 0.000 0.269 81 V C 0.370 176.423 176.094 -0.069 0.000 1.043 81 V CA -0.388 61.848 62.300 -0.107 0.000 0.906 81 V CB 1.259 32.967 31.823 -0.191 0.000 0.995 81 V HN 0.244 nan 8.190 nan 0.000 0.467 82 V N 5.678 125.568 119.914 -0.039 0.000 2.288 82 V HA 0.270 4.390 4.120 -0.000 0.000 0.266 82 V C 0.479 176.534 176.094 -0.066 0.000 1.048 82 V CA -0.563 61.715 62.300 -0.035 0.000 0.842 82 V CB 0.646 32.477 31.823 0.014 0.000 1.064 82 V HN 0.807 nan 8.190 nan 0.000 0.472 83 N N 3.416 122.067 118.700 -0.081 0.000 2.807 83 N HA 0.192 4.932 4.740 -0.000 0.000 0.259 83 N C -0.030 175.404 175.510 -0.127 0.000 1.149 83 N CA 0.190 53.182 53.050 -0.097 0.000 1.042 83 N CB 1.235 39.671 38.487 -0.085 0.000 1.367 83 N HN 0.618 nan 8.380 nan 0.000 0.516 84 T N -1.158 113.289 114.554 -0.178 0.000 2.906 84 T HA 0.317 4.667 4.350 -0.000 0.000 0.295 84 T C 0.956 175.466 174.700 -0.318 0.000 1.075 84 T CA -0.536 61.405 62.100 -0.265 0.000 1.005 84 T CB 1.064 69.693 68.868 -0.400 0.000 1.136 84 T HN 0.280 nan 8.240 nan 0.000 0.498 85 S N 1.273 116.782 115.700 -0.318 0.000 2.505 85 S HA 0.680 5.150 4.470 -0.000 0.000 0.216 85 S C 0.498 174.856 174.600 -0.404 0.000 1.018 85 S CA 0.235 58.225 58.200 -0.350 0.000 0.911 85 S CB 0.288 63.359 63.200 -0.214 0.000 0.818 85 S HN 1.069 nan 8.310 nan 0.000 0.497 86 A N 0.170 122.767 122.820 -0.372 0.000 2.602 86 A HA 0.758 5.078 4.320 -0.000 0.000 0.290 86 A C -2.160 175.126 177.584 -0.498 0.000 1.114 86 A CA -0.833 51.089 52.037 -0.192 0.000 0.683 86 A CB 0.729 19.793 19.000 0.106 0.000 1.281 86 A HN 0.318 nan 8.150 nan 0.000 0.416 87 Y N -0.003 120.302 120.300 0.008 0.000 2.391 87 Y HA 0.568 5.118 4.550 -0.000 0.000 0.341 87 Y C -0.036 175.719 175.900 -0.243 0.000 0.965 87 Y CA -0.848 57.152 58.100 -0.168 0.000 1.067 87 Y CB 1.473 39.757 38.460 -0.293 0.000 1.199 87 Y HN 0.738 nan 8.280 nan 0.000 0.450 88 F N 0.529 120.389 119.950 -0.151 0.000 2.380 88 F HA 0.872 5.399 4.527 -0.000 0.000 0.319 88 F C -1.420 174.137 175.800 -0.405 0.000 1.113 88 F CA -1.654 56.275 58.000 -0.118 0.000 1.056 88 F CB 0.653 39.642 39.000 -0.017 0.000 1.289 88 F HN 0.158 nan 8.300 nan 0.000 0.515 89 F N 0.654 120.765 119.950 0.268 0.000 2.551 89 F HA 0.403 4.930 4.527 -0.000 0.000 0.316 89 F C 1.005 176.970 175.800 0.274 0.000 1.089 89 F CA -0.985 57.100 58.000 0.142 0.000 0.915 89 F CB 1.505 40.547 39.000 0.071 0.000 1.186 89 F HN 0.471 nan 8.300 nan 0.000 0.456 90 N N 1.570 120.486 118.700 0.361 0.000 2.188 90 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 90 N C -0.281 175.349 175.510 0.200 0.000 1.018 90 N CA 1.142 54.356 53.050 0.273 0.000 0.858 90 N CB 0.064 38.667 38.487 0.194 0.000 0.989 90 N HN 0.638 nan 8.380 nan 0.000 0.426 91 K N -2.277 118.241 120.400 0.196 0.000 2.562 91 K HA 0.348 4.668 4.320 -0.000 0.000 0.267 91 K C 0.100 176.765 176.600 0.109 0.000 0.938 91 K CA -0.591 55.774 56.287 0.130 0.000 0.840 91 K CB 0.910 33.466 32.500 0.092 0.000 1.390 91 K HN -0.377 nan 8.250 nan 0.000 0.428 92 T N 0.399 114.991 114.554 0.064 0.000 2.714 92 T HA -0.299 4.051 4.350 -0.000 0.000 0.268 92 T C 1.842 176.552 174.700 0.016 0.000 1.036 92 T CA 2.482 64.593 62.100 0.018 0.000 1.148 92 T CB -0.324 68.551 68.868 0.010 0.000 0.856 92 T HN 0.750 nan 8.240 nan 0.000 0.462 93 S N 1.226 116.949 115.700 0.038 0.000 2.359 93 S HA -0.229 4.241 4.470 -0.000 0.000 0.223 93 S C 1.970 176.604 174.600 0.057 0.000 1.039 93 S CA 1.833 60.056 58.200 0.039 0.000 1.042 93 S CB -0.395 62.832 63.200 0.044 0.000 0.915 93 S HN 0.650 nan 8.310 nan 0.000 0.439 94 E N 0.373 120.630 120.200 0.095 0.000 2.110 94 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 94 E C 2.106 178.807 176.600 0.169 0.000 0.988 94 E CA 1.213 57.703 56.400 0.151 0.000 0.804 94 E CB -0.343 29.481 29.700 0.206 0.000 0.745 94 E HN 0.487 nan 8.360 nan 0.000 0.458 95 L N 1.246 122.492 121.223 0.038 0.000 2.042 95 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 95 L C 1.995 178.830 176.870 -0.058 0.000 1.076 95 L CA 1.625 56.301 54.840 -0.273 0.000 0.749 95 L CB -0.305 41.483 42.059 -0.452 0.000 0.893 95 L HN 0.102 nan 8.230 nan 0.000 0.432 96 I N -0.545 120.011 120.570 -0.023 0.000 2.252 96 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 96 I C 2.087 178.211 176.117 0.012 0.000 1.102 96 I CA 1.207 62.498 61.300 -0.014 0.000 1.385 96 I CB -0.618 37.374 38.000 -0.013 0.000 1.064 96 I HN 0.248 nan 8.210 nan 0.000 0.414 97 D N 0.835 121.268 120.400 0.056 0.000 2.116 97 D HA -0.248 4.392 4.640 -0.000 0.000 0.193 97 D C 1.920 178.273 176.300 0.089 0.000 0.998 97 D CA 1.448 55.488 54.000 0.066 0.000 0.836 97 D CB -0.382 40.474 40.800 0.093 0.000 0.951 97 D HN 0.344 nan 8.370 nan 0.000 0.449 98 F N 1.569 121.538 119.950 0.031 0.000 2.186 98 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 98 F C 1.800 177.609 175.800 0.014 0.000 1.090 98 F CA 1.106 59.140 58.000 0.057 0.000 1.307 98 F CB 0.062 39.178 39.000 0.194 0.000 1.019 98 F HN -0.249 nan 8.300 nan 0.000 0.489 99 K N 0.809 121.016 120.400 -0.321 0.000 2.365 99 K HA -0.052 4.268 4.320 -0.000 0.000 0.199 99 K C 1.018 177.449 176.600 -0.281 0.000 1.045 99 K CA 0.945 56.983 56.287 -0.415 0.000 0.962 99 K CB -0.333 32.066 32.500 -0.168 0.000 0.759 99 K HN 0.526 nan 8.250 nan 0.000 0.469 100 E N 0.633 120.727 120.200 -0.178 0.000 2.437 100 E HA 0.045 4.395 4.350 -0.000 0.000 0.195 100 E C -0.504 176.031 176.600 -0.108 0.000 1.029 100 E CA -0.222 56.108 56.400 -0.117 0.000 0.948 100 E CB 0.349 30.012 29.700 -0.063 0.000 1.082 100 E HN -0.068 nan 8.360 nan 0.000 0.456 101 K N 0.248 120.551 120.400 -0.161 0.000 3.069 101 K HA -0.233 4.087 4.320 -0.000 0.000 0.267 101 K C 0.757 177.330 176.600 -0.044 0.000 1.082 101 K CA 0.514 56.734 56.287 -0.111 0.000 0.782 101 K CB -1.157 31.288 32.500 -0.093 0.000 1.230 101 K HN 0.151 nan 8.250 nan 0.000 0.488 102 R N -0.549 119.942 120.500 -0.016 0.000 2.282 102 R HA 0.164 4.504 4.340 -0.000 0.000 0.195 102 R C 0.702 177.026 176.300 0.041 0.000 0.909 102 R CA 0.045 56.151 56.100 0.011 0.000 1.039 102 R CB 0.538 30.846 30.300 0.013 0.000 1.015 102 R HN 0.162 nan 8.270 nan 0.000 0.513 103 R N 0.227 120.778 120.500 0.085 0.000 2.771 103 R HA 0.546 4.886 4.340 -0.000 0.000 0.274 103 R C -1.761 174.649 176.300 0.184 0.000 0.987 103 R CA -0.497 55.676 56.100 0.121 0.000 0.908 103 R CB 1.950 32.350 30.300 0.165 0.000 1.213 103 R HN 0.005 nan 8.270 nan 0.000 0.468 104 A N 1.465 124.335 122.820 0.084 0.000 2.306 104 A HA 0.663 4.983 4.320 -0.000 0.000 0.314 104 A C -0.810 176.703 177.584 -0.119 0.000 1.164 104 A CA -0.302 51.749 52.037 0.024 0.000 0.822 104 A CB 1.408 20.348 19.000 -0.100 0.000 1.130 104 A HN 0.653 nan 8.150 nan 0.000 0.496 105 S N 0.237 115.799 115.700 -0.230 0.000 2.608 105 S HA 0.442 4.912 4.470 -0.000 0.000 0.285 105 S C -0.641 173.617 174.600 -0.570 0.000 1.108 105 S CA -0.524 57.301 58.200 -0.625 0.000 0.858 105 S CB 0.045 62.743 63.200 -0.835 0.000 1.077 105 S HN 0.538 nan 8.310 nan 0.000 0.450 106 F N 2.248 121.887 119.950 -0.518 0.000 2.512 106 F HA 0.330 4.857 4.527 -0.000 0.000 0.296 106 F C 2.074 177.799 175.800 -0.125 0.000 1.110 106 F CA 1.040 58.806 58.000 -0.390 0.000 1.446 106 F CB -0.204 38.291 39.000 -0.841 0.000 1.092 106 F HN 0.942 nan 8.300 nan 0.000 0.554 107 E N -0.921 119.240 120.200 -0.065 0.000 4.277 107 E HA -0.395 3.955 4.350 -0.000 0.000 0.189 107 E C -0.311 176.619 176.600 0.549 0.000 1.264 107 E CA 1.898 58.449 56.400 0.251 0.000 2.321 107 E CB -1.245 28.689 29.700 0.390 0.000 1.841 107 E HN 0.331 nan 8.360 nan 0.000 0.373 108 Y N -0.342 120.165 120.300 0.345 0.000 2.499 108 Y HA 0.537 5.087 4.550 -0.000 0.000 0.347 108 Y C 0.921 176.853 175.900 0.053 0.000 0.987 108 Y CA 0.101 58.265 58.100 0.106 0.000 1.044 108 Y CB 1.937 40.253 38.460 -0.240 0.000 1.245 108 Y HN 0.128 nan 8.280 nan 0.000 0.461 109 G N 3.119 111.583 108.800 -0.562 0.000 2.498 109 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.219 109 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.219 109 G C 1.374 176.007 174.900 -0.444 0.000 1.119 109 G CA 0.371 45.229 45.100 -0.402 0.000 0.766 109 G HN 0.620 nan 8.290 nan 0.000 0.552 110 R N -0.877 119.227 120.500 -0.661 0.000 2.275 110 R HA 0.061 4.401 4.340 -0.000 0.000 0.199 110 R C 0.662 176.787 176.300 -0.291 0.000 0.989 110 R CA 0.344 56.187 56.100 -0.429 0.000 1.016 110 R CB 0.084 30.172 30.300 -0.354 0.000 0.918 110 R HN 0.487 nan 8.270 nan 0.000 0.473 111 Y N -1.392 118.813 120.300 -0.158 0.000 2.507 111 Y HA 0.441 4.991 4.550 -0.000 0.000 0.254 111 Y C 0.849 176.729 175.900 -0.033 0.000 1.171 111 Y CA -0.221 57.663 58.100 -0.359 0.000 1.238 111 Y CB 1.004 39.288 38.460 -0.294 0.000 1.148 111 Y HN 0.056 nan 8.280 nan 0.000 0.525 112 G N 0.224 109.008 108.800 -0.026 0.000 2.361 112 G HA2 0.222 4.182 3.960 -0.000 0.000 0.305 112 G HA3 0.222 4.182 3.960 -0.000 0.000 0.305 112 G C -2.031 172.366 174.900 -0.837 0.000 1.367 112 G CA -1.001 43.874 45.100 -0.374 0.000 0.951 112 G HN 0.049 nan 8.290 nan 0.000 0.615 113 N N 0.105 118.062 118.700 -1.238 0.000 2.647 113 N HA 0.379 5.119 4.740 -0.000 0.000 0.259 113 N C -2.133 173.010 175.510 -0.611 0.000 1.098 113 N CA -0.958 51.608 53.050 -0.806 0.000 0.984 113 N CB 2.957 41.276 38.487 -0.281 0.000 1.683 113 N HN 0.168 nan 8.380 nan 0.000 0.501 114 P HA -0.140 nan 4.420 nan 0.000 0.215 114 P C 1.203 178.522 177.300 0.031 0.000 1.157 114 P CA 1.811 64.957 63.100 0.076 0.000 0.874 114 P CB -0.013 31.793 31.700 0.177 0.000 0.790 115 T N -2.194 112.364 114.554 0.008 0.000 3.113 115 T HA -0.018 4.332 4.350 -0.000 0.000 0.263 115 T C 1.573 176.277 174.700 0.007 0.000 1.143 115 T CA 1.522 63.639 62.100 0.028 0.000 1.090 115 T CB -0.799 68.090 68.868 0.035 0.000 0.922 115 T HN 0.050 nan 8.240 nan 0.000 0.521 116 T N 0.798 115.324 114.554 -0.046 0.000 2.983 116 T HA 0.053 4.403 4.350 -0.000 0.000 0.250 116 T C 2.045 176.728 174.700 -0.030 0.000 1.037 116 T CA 1.103 63.172 62.100 -0.051 0.000 1.142 116 T CB -0.089 68.723 68.868 -0.093 0.000 0.876 116 T HN 0.414 nan 8.240 nan 0.000 0.455 117 V N 0.766 120.667 119.914 -0.020 0.000 2.392 117 V HA -0.123 3.997 4.120 -0.000 0.000 0.249 117 V C 2.427 178.545 176.094 0.040 0.000 1.059 117 V CA 1.269 63.594 62.300 0.042 0.000 1.051 117 V CB -1.636 30.267 31.823 0.134 0.000 0.658 117 V HN 0.274 nan 8.190 nan 0.000 0.455 118 V N 0.372 120.308 119.914 0.037 0.000 2.282 118 V HA -0.283 3.837 4.120 -0.000 0.000 0.249 118 V C 2.583 178.670 176.094 -0.012 0.000 1.057 118 V CA 2.611 64.925 62.300 0.024 0.000 1.032 118 V CB -0.804 31.035 31.823 0.028 0.000 0.645 118 V HN 0.582 nan 8.190 nan 0.000 0.447 119 L N -0.116 121.094 121.223 -0.021 0.000 2.083 119 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 119 L C 2.338 179.183 176.870 -0.041 0.000 1.083 119 L CA 1.870 56.682 54.840 -0.046 0.000 0.752 119 L CB -0.676 41.355 42.059 -0.047 0.000 0.899 119 L HN 0.369 nan 8.230 nan 0.000 0.433 120 E N -0.517 119.672 120.200 -0.019 0.000 2.051 120 E HA -0.235 4.115 4.350 -0.000 0.000 0.192 120 E C 2.025 178.621 176.600 -0.007 0.000 0.991 120 E CA 1.633 58.028 56.400 -0.009 0.000 0.799 120 E CB -0.073 29.637 29.700 0.016 0.000 0.748 120 E HN 0.626 nan 8.360 nan 0.000 0.449 121 E N 0.561 120.764 120.200 0.006 0.000 2.152 121 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 121 E C 2.011 178.586 176.600 -0.042 0.000 0.983 121 E CA 0.592 56.999 56.400 0.012 0.000 0.818 121 E CB 0.030 29.762 29.700 0.053 0.000 0.758 121 E HN 0.073 nan 8.360 nan 0.000 0.467 122 K N 1.095 121.449 120.400 -0.078 0.000 2.002 122 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 122 K C 2.061 178.591 176.600 -0.116 0.000 1.048 122 K CA 1.146 57.353 56.287 -0.134 0.000 0.930 122 K CB -0.051 32.372 32.500 -0.129 0.000 0.714 122 K HN 0.023 nan 8.250 nan 0.000 0.438 123 I N 0.499 121.014 120.570 -0.092 0.000 2.315 123 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 123 I C 2.269 178.346 176.117 -0.067 0.000 1.117 123 I CA 0.831 62.075 61.300 -0.095 0.000 1.404 123 I CB -0.092 37.851 38.000 -0.094 0.000 1.071 123 I HN 0.159 nan 8.210 nan 0.000 0.419 124 S N 0.447 116.123 115.700 -0.041 0.000 2.370 124 S HA -0.226 4.244 4.470 -0.000 0.000 0.226 124 S C 2.220 176.810 174.600 -0.016 0.000 1.033 124 S CA 1.511 59.702 58.200 -0.014 0.000 1.011 124 S CB -0.296 62.909 63.200 0.008 0.000 0.852 124 S HN 0.560 nan 8.310 nan 0.000 0.457 125 A N 0.983 123.782 122.820 -0.034 0.000 1.898 125 A HA 0.027 4.347 4.320 -0.000 0.000 0.216 125 A C 2.119 179.672 177.584 -0.051 0.000 1.181 125 A CA 1.030 53.045 52.037 -0.036 0.000 0.620 125 A CB -0.632 18.313 19.000 -0.092 0.000 0.819 125 A HN 0.462 nan 8.150 nan 0.000 0.442 126 L N -0.519 120.659 121.223 -0.076 0.000 2.017 126 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 126 L C 2.424 179.265 176.870 -0.048 0.000 1.073 126 L CA 1.390 56.184 54.840 -0.076 0.000 0.745 126 L CB -0.437 41.561 42.059 -0.102 0.000 0.894 126 L HN 0.391 nan 8.230 nan 0.000 0.432 127 E N -0.078 120.100 120.200 -0.036 0.000 2.427 127 E HA -0.037 4.313 4.350 -0.000 0.000 0.196 127 E C 1.289 177.892 176.600 0.005 0.000 1.028 127 E CA 0.778 57.176 56.400 -0.003 0.000 0.864 127 E CB 0.020 29.730 29.700 0.017 0.000 0.813 127 E HN 0.550 nan 8.360 nan 0.000 0.514 128 G N 1.575 110.374 108.800 -0.002 0.000 2.221 128 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.265 128 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.265 128 G C 0.370 175.279 174.900 0.016 0.000 1.041 128 G CA 0.419 45.523 45.100 0.007 0.000 0.807 128 G HN 0.497 nan 8.290 nan 0.000 0.502 129 A N -1.079 121.751 122.820 0.017 0.000 2.242 129 A HA 0.828 5.148 4.320 -0.000 0.000 0.304 129 A C 1.068 178.665 177.584 0.023 0.000 1.100 129 A CA 0.648 52.698 52.037 0.022 0.000 0.860 129 A CB 0.737 19.751 19.000 0.024 0.000 1.168 129 A HN 0.388 nan 8.150 nan 0.000 0.503 130 E N -0.854 119.360 120.200 0.023 0.000 2.170 130 E HA 0.091 4.441 4.350 -0.000 0.000 0.191 130 E C 0.196 176.812 176.600 0.026 0.000 0.981 130 E CA 0.935 57.349 56.400 0.024 0.000 0.830 130 E CB 0.196 29.908 29.700 0.020 0.000 0.775 130 E HN 0.623 nan 8.360 nan 0.000 0.470 131 S N -1.056 114.659 115.700 0.024 0.000 2.543 131 S HA 0.332 4.802 4.470 -0.000 0.000 0.274 131 S C -1.100 173.511 174.600 0.018 0.000 1.149 131 S CA -0.837 57.378 58.200 0.025 0.000 0.866 131 S CB 1.935 65.151 63.200 0.027 0.000 1.111 131 S HN -0.045 nan 8.310 nan 0.000 0.457 132 T N 3.175 117.738 114.554 0.014 0.000 2.887 132 T HA 0.719 5.069 4.350 -0.000 0.000 0.288 132 T C -1.354 173.341 174.700 -0.008 0.000 1.021 132 T CA -0.465 61.636 62.100 0.002 0.000 1.000 132 T CB 1.358 70.223 68.868 -0.006 0.000 1.034 132 T HN 0.728 nan 8.240 nan 0.000 0.467 133 L N 3.009 124.212 121.223 -0.033 0.000 2.365 133 L HA 0.767 5.107 4.340 -0.000 0.000 0.273 133 L C -1.806 175.004 176.870 -0.100 0.000 1.000 133 L CA -0.604 54.194 54.840 -0.071 0.000 0.819 133 L CB 1.325 43.314 42.059 -0.117 0.000 1.284 133 L HN 0.575 nan 8.230 nan 0.000 0.418 134 L N 5.188 126.349 121.223 -0.104 0.000 2.322 134 L HA 0.638 4.978 4.340 -0.000 0.000 0.281 134 L C -0.307 176.487 176.870 -0.126 0.000 1.014 134 L CA -0.032 54.753 54.840 -0.093 0.000 0.815 134 L CB 1.867 43.897 42.059 -0.048 0.000 1.247 134 L HN 0.762 nan 8.230 nan 0.000 0.421 135 M N 0.820 120.356 119.600 -0.108 0.000 2.821 135 M HA 0.523 5.003 4.480 -0.000 0.000 0.294 135 M C 1.003 177.301 176.300 -0.003 0.000 1.195 135 M CA -0.247 55.021 55.300 -0.053 0.000 0.784 135 M CB 1.499 34.041 32.600 -0.098 0.000 1.755 135 M HN 0.562 nan 8.290 nan 0.000 0.477 136 A N -0.147 122.693 122.820 0.033 0.000 1.933 136 A HA 0.060 4.380 4.320 -0.000 0.000 0.218 136 A C 0.750 178.317 177.584 -0.029 0.000 1.175 136 A CA 1.967 54.007 52.037 0.006 0.000 0.628 136 A CB -0.553 18.457 19.000 0.016 0.000 0.814 136 A HN 0.823 nan 8.150 nan 0.000 0.444 137 S N -5.129 110.545 115.700 -0.043 0.000 2.636 137 S HA 0.526 4.996 4.470 -0.000 0.000 0.268 137 S C 0.986 175.535 174.600 -0.085 0.000 1.159 137 S CA 0.135 58.293 58.200 -0.069 0.000 0.815 137 S CB 0.742 63.900 63.200 -0.069 0.000 1.130 137 S HN 0.818 nan 8.310 nan 0.000 0.471 138 G N 0.779 109.513 108.800 -0.109 0.000 2.446 138 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.217 138 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.217 138 G C 1.243 176.070 174.900 -0.121 0.000 1.168 138 G CA 1.247 46.275 45.100 -0.120 0.000 0.771 138 G HN 0.525 nan 8.290 nan 0.000 0.551 139 M N 0.420 119.948 119.600 -0.121 0.000 2.106 139 M HA -0.097 4.383 4.480 -0.000 0.000 0.259 139 M C 2.708 178.912 176.300 -0.159 0.000 1.068 139 M CA 0.752 55.979 55.300 -0.122 0.000 1.100 139 M CB -1.646 30.911 32.600 -0.073 0.000 1.351 139 M HN 0.406 nan 8.290 nan 0.000 0.404 140 C N 0.293 119.524 119.300 -0.115 0.000 2.413 140 C HA -0.158 4.302 4.460 -0.000 0.000 0.276 140 C C 2.895 177.812 174.990 -0.122 0.000 1.236 140 C CA 1.384 60.343 59.018 -0.099 0.000 1.735 140 C CB -1.287 26.430 27.740 -0.038 0.000 2.031 140 C HN 0.612 nan 8.230 nan 0.000 0.474 141 A N 0.866 123.617 122.820 -0.116 0.000 1.841 141 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 141 A C 2.348 179.846 177.584 -0.143 0.000 1.199 141 A CA 3.023 54.992 52.037 -0.114 0.000 0.621 141 A CB -1.320 17.630 19.000 -0.084 0.000 0.835 141 A HN 0.751 nan 8.150 nan 0.000 0.445 142 S N -0.361 115.236 115.700 -0.171 0.000 2.359 142 S HA -0.213 4.257 4.470 -0.000 0.000 0.223 142 S C 1.993 176.366 174.600 -0.378 0.000 1.039 142 S CA 1.959 59.999 58.200 -0.266 0.000 1.042 142 S CB -1.261 61.767 63.200 -0.287 0.000 0.915 142 S HN 0.636 nan 8.310 nan 0.000 0.439 143 T N 2.568 116.821 114.554 -0.502 0.000 2.570 143 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 143 T C 1.990 176.494 174.700 -0.327 0.000 1.071 143 T CA 1.803 63.446 62.100 -0.761 0.000 1.172 143 T CB -0.745 67.695 68.868 -0.713 0.000 0.864 143 T HN 0.226 nan 8.240 nan 0.000 0.421 144 V N 2.262 122.069 119.914 -0.178 0.000 2.287 144 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 144 V C 2.504 178.573 176.094 -0.043 0.000 1.053 144 V CA 2.200 64.468 62.300 -0.053 0.000 1.027 144 V CB -0.739 31.078 31.823 -0.009 0.000 0.646 144 V HN 0.532 nan 8.190 nan 0.000 0.447 145 M N -0.556 118.997 119.600 -0.079 0.000 2.082 145 M HA -0.219 4.261 4.480 -0.000 0.000 0.258 145 M C 2.198 178.475 176.300 -0.039 0.000 1.069 145 M CA 2.176 57.443 55.300 -0.055 0.000 1.102 145 M CB -0.377 32.183 32.600 -0.065 0.000 1.336 145 M HN 0.306 nan 8.290 nan 0.000 0.404 146 L N 0.436 121.616 121.223 -0.070 0.000 1.976 146 L HA -0.249 4.091 4.340 -0.000 0.000 0.209 146 L C 2.537 179.450 176.870 0.070 0.000 1.071 146 L CA 1.269 56.108 54.840 -0.001 0.000 0.746 146 L CB -0.768 41.334 42.059 0.071 0.000 0.890 146 L HN 0.369 nan 8.230 nan 0.000 0.432 147 L N -0.588 120.705 121.223 0.116 0.000 2.189 147 L HA -0.236 4.104 4.340 -0.000 0.000 0.214 147 L C 2.578 179.488 176.870 0.066 0.000 1.097 147 L CA 1.089 56.001 54.840 0.120 0.000 0.764 147 L CB -0.572 41.576 42.059 0.147 0.000 0.900 147 L HN 0.305 nan 8.230 nan 0.000 0.436 148 A N -0.746 122.100 122.820 0.044 0.000 1.956 148 A HA 0.094 4.414 4.320 -0.000 0.000 0.212 148 A C 2.093 179.695 177.584 0.029 0.000 1.188 148 A CA 0.448 52.505 52.037 0.033 0.000 0.675 148 A CB -0.111 18.903 19.000 0.023 0.000 0.845 148 A HN 0.313 nan 8.150 nan 0.000 0.455 149 L N -0.323 120.917 121.223 0.029 0.000 2.253 149 L HA 0.103 4.443 4.340 -0.000 0.000 0.205 149 L C 0.110 177.004 176.870 0.041 0.000 1.078 149 L CA 0.144 55.004 54.840 0.034 0.000 0.805 149 L CB -0.093 41.988 42.059 0.037 0.000 0.963 149 L HN 0.035 nan 8.230 nan 0.000 0.459 150 V N 2.086 122.024 119.914 0.040 0.000 2.432 150 V HA 0.216 4.336 4.120 -0.000 0.000 0.271 150 V C -2.006 174.110 176.094 0.037 0.000 1.046 150 V CA -1.340 60.985 62.300 0.042 0.000 0.945 150 V CB 0.578 32.421 31.823 0.035 0.000 0.992 150 V HN 0.047 nan 8.190 nan 0.000 0.471 151 P HA 0.420 nan 4.420 nan 0.000 0.278 151 P C -0.484 176.833 177.300 0.028 0.000 1.258 151 P CA -0.589 62.531 63.100 0.032 0.000 0.811 151 P CB 0.751 32.471 31.700 0.034 0.000 1.063 152 A N 0.854 123.687 122.820 0.023 0.000 2.540 152 A HA 0.409 4.729 4.320 -0.000 0.000 0.239 152 A C 1.496 179.094 177.584 0.024 0.000 1.061 152 A CA 0.828 52.875 52.037 0.017 0.000 0.758 152 A CB -1.613 17.395 19.000 0.013 0.000 0.991 152 A HN 0.920 nan 8.150 nan 0.000 0.502 153 G N 1.537 110.351 108.800 0.024 0.000 2.212 153 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.266 153 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.266 153 G C 1.027 175.961 174.900 0.058 0.000 0.978 153 G CA 0.727 45.848 45.100 0.036 0.000 0.632 153 G HN 1.989 nan 8.290 nan 0.000 0.537 154 G N -0.895 107.940 108.800 0.057 0.000 2.684 154 G HA2 0.490 4.450 3.960 -0.000 0.000 0.255 154 G HA3 0.490 4.450 3.960 -0.000 0.000 0.255 154 G C -0.365 174.610 174.900 0.126 0.000 1.219 154 G CA 0.380 45.531 45.100 0.085 0.000 0.901 154 G HN 0.821 nan 8.290 nan 0.000 0.548 155 H N -1.176 117.920 119.070 0.044 0.000 2.572 155 H HA 0.672 5.228 4.556 -0.000 0.000 0.359 155 H C -0.703 174.669 175.328 0.074 0.000 1.134 155 H CA -0.754 55.326 56.048 0.053 0.000 1.187 155 H CB 1.516 31.309 29.762 0.052 0.000 1.597 155 H HN 0.341 nan 8.280 nan 0.000 0.524 156 I N 4.251 124.593 120.570 -0.380 0.000 2.846 156 I HA 0.493 4.663 4.170 -0.000 0.000 0.307 156 I C -1.119 174.923 176.117 -0.126 0.000 1.053 156 I CA -1.110 60.110 61.300 -0.134 0.000 1.050 156 I CB 1.970 39.923 38.000 -0.078 0.000 1.239 156 I HN 0.371 nan 8.210 nan 0.000 0.439 157 V N 3.485 123.479 119.914 0.134 0.000 2.623 157 V HA 0.605 4.725 4.120 -0.000 0.000 0.304 157 V C -0.374 175.926 176.094 0.343 0.000 1.054 157 V CA -0.355 62.108 62.300 0.272 0.000 0.882 157 V CB 1.857 33.918 31.823 0.396 0.000 1.002 157 V HN 0.905 nan 8.190 nan 0.000 0.424 158 T N -0.289 114.423 114.554 0.263 0.000 2.787 158 T HA 0.696 5.046 4.350 -0.000 0.000 0.297 158 T C -0.140 174.682 174.700 0.203 0.000 1.221 158 T CA -0.303 61.900 62.100 0.172 0.000 1.006 158 T CB 1.937 70.901 68.868 0.159 0.000 1.328 158 T HN 0.805 nan 8.240 nan 0.000 0.509 159 T N -1.677 112.953 114.554 0.127 0.000 2.881 159 T HA 0.434 4.784 4.350 -0.000 0.000 0.278 159 T C 1.588 176.320 174.700 0.054 0.000 0.982 159 T CA 0.167 62.336 62.100 0.116 0.000 0.989 159 T CB 0.713 69.636 68.868 0.092 0.000 1.058 159 T HN 0.944 nan 8.240 nan 0.000 0.529 160 T N -1.769 112.803 114.554 0.029 0.000 3.023 160 T HA 0.019 4.369 4.350 -0.000 0.000 0.266 160 T C 0.806 175.404 174.700 -0.170 0.000 1.093 160 T CA 0.839 62.888 62.100 -0.085 0.000 1.129 160 T CB -0.478 68.389 68.868 -0.001 0.000 0.899 160 T HN 0.627 nan 8.240 nan 0.000 0.491 161 D N 0.514 120.892 120.400 -0.037 0.000 2.325 161 D HA 0.231 4.871 4.640 -0.000 0.000 0.234 161 D C 0.235 176.556 176.300 0.034 0.000 1.122 161 D CA -0.300 53.702 54.000 0.002 0.000 0.850 161 D CB -0.619 40.222 40.800 0.069 0.000 0.921 161 D HN 0.407 nan 8.370 nan 0.000 0.513 162 C N 1.223 120.539 119.300 0.027 0.000 2.665 162 C HA -0.051 4.409 4.460 -0.000 0.000 0.416 162 C C 0.550 175.634 174.990 0.157 0.000 1.305 162 C CA -0.467 58.618 59.018 0.112 0.000 1.903 162 C CB -0.633 27.183 27.740 0.127 0.000 2.704 162 C HN 0.381 nan 8.230 nan 0.000 0.629 163 Y N 5.088 125.457 120.300 0.115 0.000 2.721 163 Y HA 0.128 4.678 4.550 -0.000 0.000 0.329 163 Y C 1.477 177.426 175.900 0.082 0.000 1.211 163 Y CA 0.774 58.941 58.100 0.112 0.000 1.512 163 Y CB 0.167 38.703 38.460 0.125 0.000 1.249 163 Y HN 0.877 nan 8.280 nan 0.000 0.549 164 R N 3.901 124.119 120.500 -0.471 0.000 2.222 164 R HA -0.347 3.993 4.340 -0.000 0.000 0.235 164 R C 1.970 178.089 176.300 -0.301 0.000 1.112 164 R CA 2.991 58.854 56.100 -0.395 0.000 0.897 164 R CB -0.299 29.667 30.300 -0.556 0.000 0.882 164 R HN 0.787 nan 8.270 nan 0.000 0.429 165 K N -0.994 119.133 120.400 -0.455 0.000 2.127 165 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 165 K C 2.042 178.689 176.600 0.079 0.000 1.047 165 K CA 2.362 58.587 56.287 -0.102 0.000 0.927 165 K CB -0.318 32.205 32.500 0.039 0.000 0.716 165 K HN 0.403 nan 8.250 nan 0.000 0.450 166 T N -0.444 114.216 114.554 0.177 0.000 2.867 166 T HA -0.102 4.248 4.350 -0.000 0.000 0.268 166 T C 1.759 176.557 174.700 0.163 0.000 1.057 166 T CA 1.325 63.539 62.100 0.190 0.000 1.136 166 T CB -0.163 68.859 68.868 0.256 0.000 0.874 166 T HN 0.201 nan 8.240 nan 0.000 0.466 167 R N 1.047 121.611 120.500 0.107 0.000 2.081 167 R HA 0.050 4.390 4.340 -0.000 0.000 0.235 167 R C 2.212 178.554 176.300 0.069 0.000 1.131 167 R CA 1.287 57.433 56.100 0.076 0.000 0.960 167 R CB -0.637 29.681 30.300 0.030 0.000 0.856 167 R HN 0.390 nan 8.270 nan 0.000 0.436 168 I N -0.109 120.497 120.570 0.060 0.000 2.179 168 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 168 I C 2.056 178.221 176.117 0.079 0.000 1.088 168 I CA 1.378 62.710 61.300 0.053 0.000 1.357 168 I CB -0.421 37.601 38.000 0.037 0.000 1.051 168 I HN 0.181 nan 8.210 nan 0.000 0.409 169 F N 1.935 121.874 119.950 -0.019 0.000 2.091 169 F HA -0.250 4.277 4.527 -0.000 0.000 0.299 169 F C 2.274 178.054 175.800 -0.033 0.000 1.103 169 F CA 1.813 59.797 58.000 -0.026 0.000 1.228 169 F CB -0.253 38.726 39.000 -0.035 0.000 0.984 169 F HN -0.086 nan 8.300 nan 0.000 0.477 170 I N -0.081 120.506 120.570 0.028 0.000 2.315 170 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 170 I C 1.852 177.903 176.117 -0.110 0.000 1.117 170 I CA 1.425 62.676 61.300 -0.080 0.000 1.404 170 I CB -0.578 37.438 38.000 0.028 0.000 1.071 170 I HN 0.179 nan 8.210 nan 0.000 0.419 171 E N -0.030 120.139 120.200 -0.053 0.000 2.489 171 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 171 E C 1.634 178.199 176.600 -0.058 0.000 1.057 171 E CA 1.135 57.513 56.400 -0.037 0.000 0.866 171 E CB 0.260 29.966 29.700 0.009 0.000 0.916 171 E HN 0.606 nan 8.360 nan 0.000 0.500 172 T N -2.920 111.572 114.554 -0.104 0.000 3.048 172 T HA 0.125 4.475 4.350 -0.000 0.000 0.254 172 T C 1.586 176.193 174.700 -0.156 0.000 0.942 172 T CA -0.273 61.769 62.100 -0.096 0.000 0.931 172 T CB 0.173 69.008 68.868 -0.054 0.000 1.220 172 T HN -0.097 nan 8.240 nan 0.000 0.503 173 I N 1.586 121.977 120.570 -0.297 0.000 2.681 173 I HA 0.316 4.486 4.170 -0.000 0.000 0.247 173 I C 2.487 178.374 176.117 -0.383 0.000 1.091 173 I CA 0.410 61.483 61.300 -0.379 0.000 1.442 173 I CB -1.332 36.284 38.000 -0.641 0.000 1.219 173 I HN 0.197 nan 8.210 nan 0.000 0.451 174 L N 1.836 122.744 121.223 -0.525 0.000 2.043 174 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 174 L C -0.196 176.572 176.870 -0.171 0.000 1.075 174 L CA 1.772 56.414 54.840 -0.329 0.000 0.752 174 L CB -2.255 39.627 42.059 -0.295 0.000 0.891 174 L HN 0.187 nan 8.230 nan 0.000 0.432 175 P HA -0.210 nan 4.420 nan 0.000 0.217 175 P C 1.228 178.490 177.300 -0.064 0.000 1.148 175 P CA 1.478 64.531 63.100 -0.078 0.000 0.828 175 P CB -0.105 31.557 31.700 -0.063 0.000 0.783 176 K N -0.508 119.843 120.400 -0.082 0.000 2.218 176 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 176 K C 1.809 178.384 176.600 -0.042 0.000 1.046 176 K CA 1.282 57.534 56.287 -0.058 0.000 0.933 176 K CB -0.326 32.134 32.500 -0.067 0.000 0.728 176 K HN 0.286 nan 8.250 nan 0.000 0.454 177 M N -0.616 118.955 119.600 -0.050 0.000 2.493 177 M HA 0.186 4.666 4.480 -0.000 0.000 0.244 177 M C 0.750 177.041 176.300 -0.016 0.000 1.182 177 M CA 0.374 55.658 55.300 -0.027 0.000 0.981 177 M CB 0.779 33.362 32.600 -0.027 0.000 1.551 177 M HN 0.291 nan 8.290 nan 0.000 0.476 178 G N 2.123 110.913 108.800 -0.017 0.000 2.162 178 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 178 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 178 G C 0.065 174.970 174.900 0.008 0.000 0.976 178 G CA -0.148 44.952 45.100 -0.001 0.000 0.655 178 G HN 0.523 nan 8.290 nan 0.000 0.533 179 I N 2.011 122.574 120.570 -0.011 0.000 2.436 179 I HA 0.358 4.528 4.170 -0.000 0.000 0.289 179 I C 1.125 177.234 176.117 -0.014 0.000 1.083 179 I CA 0.614 61.909 61.300 -0.009 0.000 1.372 179 I CB 1.127 39.105 38.000 -0.037 0.000 1.408 179 I HN 0.191 nan 8.210 nan 0.000 0.516 180 T N 5.284 119.857 114.554 0.032 0.000 2.934 180 T HA 0.830 5.180 4.350 -0.000 0.000 0.283 180 T C -0.430 174.152 174.700 -0.197 0.000 1.005 180 T CA -0.495 61.633 62.100 0.048 0.000 1.041 180 T CB 1.295 70.303 68.868 0.233 0.000 1.042 180 T HN 0.663 nan 8.240 nan 0.000 0.505 181 A N 2.122 124.821 122.820 -0.202 0.000 2.515 181 A HA 0.742 5.062 4.320 -0.000 0.000 0.296 181 A C -0.376 177.137 177.584 -0.118 0.000 1.094 181 A CA -0.781 51.026 52.037 -0.384 0.000 0.718 181 A CB 1.889 20.799 19.000 -0.150 0.000 1.307 181 A HN 0.792 nan 8.150 nan 0.000 0.408 182 T N 1.158 115.681 114.554 -0.052 0.000 2.809 182 T HA 0.511 4.861 4.350 -0.000 0.000 0.284 182 T C -0.970 173.815 174.700 0.143 0.000 0.992 182 T CA -0.210 61.998 62.100 0.180 0.000 0.957 182 T CB 1.078 70.169 68.868 0.372 0.000 0.942 182 T HN 0.504 nan 8.240 nan 0.000 0.439 183 V N 6.306 126.299 119.914 0.133 0.000 2.350 183 V HA 0.535 4.655 4.120 -0.000 0.000 0.276 183 V C 0.285 176.460 176.094 0.135 0.000 1.028 183 V CA -0.721 61.658 62.300 0.132 0.000 0.860 183 V CB 0.386 32.280 31.823 0.118 0.000 0.990 183 V HN 0.796 nan 8.190 nan 0.000 0.453 184 I N 0.774 121.431 120.570 0.145 0.000 2.982 184 I HA 0.673 4.843 4.170 -0.000 0.000 0.312 184 I C -0.095 176.092 176.117 0.117 0.000 1.041 184 I CA -0.787 60.586 61.300 0.122 0.000 1.053 184 I CB 1.744 39.809 38.000 0.109 0.000 1.248 184 I HN 0.482 nan 8.210 nan 0.000 0.471 185 D N 2.552 123.008 120.400 0.093 0.000 2.341 185 D HA 0.227 4.867 4.640 -0.000 0.000 0.245 185 D C -1.877 174.475 176.300 0.087 0.000 1.106 185 D CA -1.598 52.451 54.000 0.082 0.000 0.905 185 D CB 2.037 42.874 40.800 0.061 0.000 1.202 185 D HN 0.314 nan 8.370 nan 0.000 0.426 186 P HA -0.145 nan 4.420 nan 0.000 0.216 186 P C 0.727 178.073 177.300 0.078 0.000 1.153 186 P CA 1.692 64.850 63.100 0.096 0.000 0.858 186 P CB 0.155 31.902 31.700 0.078 0.000 0.789 187 A N -0.980 121.874 122.820 0.056 0.000 1.975 187 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 187 A C 1.370 178.975 177.584 0.035 0.000 1.170 187 A CA 0.508 52.573 52.037 0.047 0.000 0.656 187 A CB -1.179 17.848 19.000 0.044 0.000 0.821 187 A HN 0.056 nan 8.150 nan 0.000 0.449 188 D N 1.025 121.444 120.400 0.033 0.000 2.483 188 D HA 0.100 4.740 4.640 -0.000 0.000 0.261 188 D C 1.075 177.374 176.300 -0.001 0.000 1.318 188 D CA 0.195 54.207 54.000 0.020 0.000 1.201 188 D CB 0.234 41.051 40.800 0.029 0.000 1.127 188 D HN 0.080 nan 8.370 nan 0.000 0.519 189 V N 3.227 123.135 119.914 -0.011 0.000 2.667 189 V HA -0.082 4.038 4.120 -0.000 0.000 0.252 189 V C 2.493 178.560 176.094 -0.044 0.000 1.065 189 V CA 1.658 63.932 62.300 -0.042 0.000 1.083 189 V CB -0.386 31.419 31.823 -0.031 0.000 0.692 189 V HN 0.591 nan 8.190 nan 0.000 0.468 190 G N 0.184 108.971 108.800 -0.021 0.000 2.421 190 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 190 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 190 G C 1.807 176.696 174.900 -0.018 0.000 1.171 190 G CA 1.044 46.133 45.100 -0.018 0.000 0.775 190 G HN 0.580 nan 8.290 nan 0.000 0.543 191 A N 0.477 123.292 122.820 -0.009 0.000 1.917 191 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 191 A C 2.391 179.968 177.584 -0.013 0.000 1.182 191 A CA 1.889 53.928 52.037 0.003 0.000 0.633 191 A CB -0.519 18.494 19.000 0.023 0.000 0.819 191 A HN 0.478 nan 8.150 nan 0.000 0.448 192 L N -0.185 121.006 121.223 -0.053 0.000 1.994 192 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 192 L C 2.361 179.180 176.870 -0.084 0.000 1.071 192 L CA 2.777 57.549 54.840 -0.114 0.000 0.745 192 L CB -0.642 41.267 42.059 -0.250 0.000 0.892 192 L HN 0.598 nan 8.230 nan 0.000 0.431 193 E N -0.898 119.259 120.200 -0.073 0.000 2.085 193 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 193 E C 2.165 178.749 176.600 -0.027 0.000 0.994 193 E CA 1.627 57.998 56.400 -0.049 0.000 0.801 193 E CB -0.256 29.420 29.700 -0.039 0.000 0.743 193 E HN 0.425 nan 8.360 nan 0.000 0.453 194 L N 0.941 122.153 121.223 -0.019 0.000 1.955 194 L HA -0.155 4.185 4.340 -0.000 0.000 0.213 194 L C 2.348 179.214 176.870 -0.006 0.000 1.072 194 L CA 2.477 57.312 54.840 -0.009 0.000 0.755 194 L CB -1.133 40.925 42.059 -0.002 0.000 0.888 194 L HN 0.184 nan 8.230 nan 0.000 0.432 195 A N -0.705 122.118 122.820 0.005 0.000 1.958 195 A HA -0.231 4.089 4.320 -0.000 0.000 0.221 195 A C 2.196 179.787 177.584 0.012 0.000 1.178 195 A CA 2.000 54.049 52.037 0.020 0.000 0.642 195 A CB -1.026 18.018 19.000 0.073 0.000 0.816 195 A HN 0.482 nan 8.150 nan 0.000 0.453 196 L N 0.051 121.277 121.223 0.005 0.000 2.127 196 L HA -0.147 4.193 4.340 -0.000 0.000 0.211 196 L C 1.926 178.798 176.870 0.003 0.000 1.089 196 L CA 1.710 56.554 54.840 0.007 0.000 0.757 196 L CB -1.282 40.768 42.059 -0.015 0.000 0.899 196 L HN 0.470 nan 8.230 nan 0.000 0.434 197 N N -1.384 117.312 118.700 -0.006 0.000 2.436 197 N HA -0.047 4.693 4.740 -0.000 0.000 0.178 197 N C 1.597 177.097 175.510 -0.016 0.000 1.026 197 N CA 0.342 53.388 53.050 -0.008 0.000 0.880 197 N CB 0.258 38.741 38.487 -0.008 0.000 1.061 197 N HN 0.468 nan 8.380 nan 0.000 0.434 198 Q N 1.208 120.993 119.800 -0.025 0.000 1.891 198 Q HA -0.078 4.262 4.340 -0.000 0.000 0.214 198 Q C 0.298 176.261 176.000 -0.062 0.000 0.995 198 Q CA 1.226 57.005 55.803 -0.039 0.000 0.866 198 Q CB -0.224 28.488 28.738 -0.043 0.000 0.931 198 Q HN 0.126 nan 8.270 nan 0.000 0.422 199 K N 0.940 121.274 120.400 -0.110 0.000 2.127 199 K HA 0.206 4.526 4.320 -0.000 0.000 0.240 199 K C -0.226 176.325 176.600 -0.082 0.000 1.024 199 K CA -0.412 55.777 56.287 -0.163 0.000 0.918 199 K CB 0.599 32.838 32.500 -0.436 0.000 1.108 199 K HN -0.105 nan 8.250 nan 0.000 0.485 200 K N 1.836 122.208 120.400 -0.047 0.000 2.257 200 K HA 0.155 4.475 4.320 -0.000 0.000 0.270 200 K C -0.997 175.657 176.600 0.089 0.000 1.098 200 K CA -0.323 55.978 56.287 0.024 0.000 0.943 200 K CB 0.322 32.840 32.500 0.029 0.000 1.316 200 K HN 0.326 nan 8.250 nan 0.000 0.447 201 V N 4.602 124.587 119.914 0.118 0.000 2.529 201 V HA -0.051 4.069 4.120 -0.000 0.000 0.292 201 V C 1.166 177.354 176.094 0.156 0.000 1.028 201 V CA 0.287 62.703 62.300 0.194 0.000 1.074 201 V CB 0.784 32.720 31.823 0.188 0.000 0.958 201 V HN 0.788 nan 8.190 nan 0.000 0.481 202 N N 3.072 121.869 118.700 0.161 0.000 2.336 202 N HA 0.302 5.042 4.740 -0.000 0.000 0.177 202 N C -0.030 175.562 175.510 0.137 0.000 1.018 202 N CA 0.315 53.440 53.050 0.126 0.000 0.878 202 N CB 0.417 38.968 38.487 0.106 0.000 0.997 202 N HN 0.651 nan 8.380 nan 0.000 0.433 203 L N -1.097 120.222 121.223 0.160 0.000 2.592 203 L HA 0.409 4.749 4.340 -0.000 0.000 0.258 203 L C -2.018 175.004 176.870 0.253 0.000 0.926 203 L CA -0.892 54.061 54.840 0.188 0.000 0.885 203 L CB 1.243 43.388 42.059 0.143 0.000 1.380 203 L HN -0.144 nan 8.230 nan 0.000 0.415 204 F N 5.324 125.345 119.950 0.118 0.000 2.385 204 F HA 0.603 5.130 4.527 -0.000 0.000 0.360 204 F C -1.439 174.455 175.800 0.157 0.000 1.122 204 F CA -0.940 57.128 58.000 0.114 0.000 1.090 204 F CB 1.083 40.120 39.000 0.061 0.000 1.150 204 F HN 0.425 nan 8.300 nan 0.000 0.472 205 F N 5.738 125.362 119.950 -0.543 0.000 2.480 205 F HA 0.711 5.238 4.527 -0.000 0.000 0.329 205 F C -0.528 174.845 175.800 -0.711 0.000 1.091 205 F CA -0.106 57.589 58.000 -0.508 0.000 0.972 205 F CB 1.679 40.556 39.000 -0.204 0.000 1.150 205 F HN 0.598 nan 8.300 nan 0.000 0.467 206 T N 4.391 118.065 114.554 -1.466 0.000 2.843 206 T HA 0.259 4.609 4.350 -0.000 0.000 0.337 206 T C -1.900 172.315 174.700 -0.809 0.000 1.754 206 T CA -0.847 60.642 62.100 -1.017 0.000 1.052 206 T CB 1.048 69.511 68.868 -0.676 0.000 1.588 206 T HN 0.801 nan 8.240 nan 0.000 0.493 207 E N 1.097 121.023 120.200 -0.457 0.000 2.212 207 E HA 0.712 5.062 4.350 -0.000 0.000 0.270 207 E C -0.991 175.547 176.600 -0.104 0.000 0.956 207 E CA -0.969 55.287 56.400 -0.241 0.000 0.825 207 E CB 1.990 31.643 29.700 -0.077 0.000 1.167 207 E HN 0.441 nan 8.360 nan 0.000 0.400 208 S N 2.215 117.886 115.700 -0.048 0.000 2.653 208 S HA 0.352 4.822 4.470 -0.000 0.000 0.268 208 S C -2.800 171.813 174.600 0.022 0.000 1.153 208 S CA -1.103 57.091 58.200 -0.011 0.000 1.036 208 S CB 1.138 64.326 63.200 -0.020 0.000 1.103 208 S HN 0.332 nan 8.310 nan 0.000 0.466 209 P HA 0.232 nan 4.420 nan 0.000 0.272 209 P C -0.139 177.144 177.300 -0.029 0.000 1.248 209 P CA -0.090 62.989 63.100 -0.035 0.000 0.799 209 P CB 0.428 32.047 31.700 -0.136 0.000 0.997 210 T N 0.041 114.536 114.554 -0.098 0.000 2.944 210 T HA 0.369 4.719 4.350 -0.000 0.000 0.284 210 T C -0.286 174.275 174.700 -0.232 0.000 1.010 210 T CA -0.388 61.678 62.100 -0.055 0.000 1.025 210 T CB 0.156 69.031 68.868 0.012 0.000 1.079 210 T HN 0.343 nan 8.240 nan 0.000 0.516 211 N N 1.325 120.011 118.700 -0.024 0.000 2.372 211 N HA 0.478 5.218 4.740 -0.000 0.000 0.291 211 N C -2.106 173.332 175.510 -0.121 0.000 1.024 211 N CA -1.888 51.138 53.050 -0.041 0.000 0.873 211 N CB 1.835 40.572 38.487 0.416 0.000 1.206 211 N HN 0.199 nan 8.380 nan 0.000 0.486 212 P HA 0.219 nan 4.420 nan 0.000 0.282 212 P C -0.313 176.601 177.300 -0.643 0.000 1.327 212 P CA 0.080 62.867 63.100 -0.521 0.000 0.949 212 P CB 0.104 31.480 31.700 -0.541 0.000 1.445 213 F N 0.380 120.161 119.950 -0.282 0.000 2.731 213 F HA 0.275 4.802 4.527 -0.000 0.000 0.304 213 F C 1.213 176.979 175.800 -0.057 0.000 1.133 213 F CA -0.451 57.354 58.000 -0.325 0.000 1.380 213 F CB -0.959 37.809 39.000 -0.387 0.000 1.079 213 F HN -0.304 nan 8.300 nan 0.000 0.550 214 L N 0.236 121.419 121.223 -0.067 0.000 3.936 214 L HA -0.316 4.024 4.340 -0.000 0.000 0.453 214 L C 0.439 177.392 176.870 0.138 0.000 1.158 214 L CA 0.180 54.961 54.840 -0.099 0.000 0.831 214 L CB -1.457 40.527 42.059 -0.125 0.000 1.746 214 L HN 0.130 nan 8.230 nan 0.000 0.912 215 R N -0.276 120.323 120.500 0.165 0.000 2.543 215 R HA 0.379 4.719 4.340 -0.000 0.000 0.277 215 R C 0.063 176.437 176.300 0.123 0.000 1.074 215 R CA -0.142 56.084 56.100 0.210 0.000 1.076 215 R CB 0.774 31.148 30.300 0.123 0.000 0.993 215 R HN 0.237 nan 8.270 nan 0.000 0.459 216 C N 1.663 121.050 119.300 0.146 0.000 2.454 216 C HA 0.620 5.080 4.460 -0.000 0.000 0.336 216 C C 0.215 175.232 174.990 0.045 0.000 1.189 216 C CA -0.737 58.315 59.018 0.056 0.000 1.877 216 C CB 1.870 29.622 27.740 0.020 0.000 2.348 216 C HN 0.460 nan 8.230 nan 0.000 0.508 217 V N 1.642 121.575 119.914 0.032 0.000 2.555 217 V HA 0.272 4.392 4.120 -0.000 0.000 0.302 217 V C -0.112 175.997 176.094 0.025 0.000 1.038 217 V CA -0.189 62.140 62.300 0.048 0.000 0.887 217 V CB 1.779 33.662 31.823 0.100 0.000 0.991 217 V HN 0.886 nan 8.190 nan 0.000 0.434 218 D N 3.955 124.364 120.400 0.015 0.000 2.482 218 D HA 0.105 4.745 4.640 -0.000 0.000 0.244 218 D C 1.201 177.508 176.300 0.012 0.000 1.242 218 D CA 0.296 54.298 54.000 0.002 0.000 1.097 218 D CB 0.379 41.180 40.800 0.002 0.000 1.109 218 D HN 0.489 nan 8.370 nan 0.000 0.510 219 I N 2.004 122.585 120.570 0.017 0.000 2.113 219 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 219 I C 2.420 178.539 176.117 0.004 0.000 1.064 219 I CA 1.202 62.516 61.300 0.023 0.000 1.320 219 I CB -0.122 37.887 38.000 0.016 0.000 1.028 219 I HN 0.434 nan 8.210 nan 0.000 0.406 220 E N 0.535 120.736 120.200 0.001 0.000 2.049 220 E HA -0.296 4.054 4.350 -0.000 0.000 0.198 220 E C 2.165 178.754 176.600 -0.018 0.000 1.007 220 E CA 1.864 58.262 56.400 -0.003 0.000 0.809 220 E CB -0.134 29.569 29.700 0.005 0.000 0.749 220 E HN 0.315 nan 8.360 nan 0.000 0.450 221 L N 0.506 121.719 121.223 -0.016 0.000 1.961 221 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 221 L C 2.419 179.252 176.870 -0.061 0.000 1.072 221 L CA 1.538 56.361 54.840 -0.028 0.000 0.749 221 L CB -0.955 41.094 42.059 -0.018 0.000 0.889 221 L HN 0.007 nan 8.230 nan 0.000 0.432 222 V N -0.117 119.756 119.914 -0.067 0.000 2.277 222 V HA -0.403 3.717 4.120 -0.000 0.000 0.253 222 V C 2.670 178.677 176.094 -0.146 0.000 1.067 222 V CA 2.205 64.431 62.300 -0.123 0.000 1.047 222 V CB -0.873 30.912 31.823 -0.062 0.000 0.649 222 V HN 0.647 nan 8.190 nan 0.000 0.447 223 S N -1.136 114.485 115.700 -0.133 0.000 2.359 223 S HA -0.302 4.168 4.470 -0.000 0.000 0.224 223 S C 1.978 176.343 174.600 -0.392 0.000 1.035 223 S CA 2.044 60.061 58.200 -0.306 0.000 1.018 223 S CB -0.348 62.719 63.200 -0.222 0.000 0.876 223 S HN 0.568 nan 8.310 nan 0.000 0.448 224 K N 0.918 121.218 120.400 -0.167 0.000 2.009 224 K HA -0.045 4.275 4.320 -0.000 0.000 0.210 224 K C 2.020 178.587 176.600 -0.055 0.000 1.049 224 K CA 1.215 57.462 56.287 -0.067 0.000 0.929 224 K CB -0.348 32.139 32.500 -0.022 0.000 0.714 224 K HN 0.270 nan 8.250 nan 0.000 0.440 225 L N 0.203 121.379 121.223 -0.080 0.000 2.012 225 L HA -0.303 4.037 4.340 -0.000 0.000 0.210 225 L C 2.654 179.491 176.870 -0.055 0.000 1.073 225 L CA 1.245 56.046 54.840 -0.066 0.000 0.748 225 L CB -0.838 41.162 42.059 -0.098 0.000 0.891 225 L HN 0.390 nan 8.230 nan 0.000 0.431 226 C N -0.656 118.585 119.300 -0.098 0.000 2.442 226 C HA -0.187 4.273 4.460 -0.000 0.000 0.279 226 C C 2.641 177.678 174.990 0.078 0.000 1.237 226 C CA 0.759 59.756 59.018 -0.035 0.000 1.722 226 C CB -1.284 26.425 27.740 -0.051 0.000 2.056 226 C HN 0.515 nan 8.230 nan 0.000 0.469 227 H N -0.158 118.932 119.070 0.033 0.000 2.460 227 H HA -0.180 4.376 4.556 -0.000 0.000 0.297 227 H C 2.258 177.600 175.328 0.023 0.000 1.103 227 H CA 1.277 57.345 56.048 0.033 0.000 1.292 227 H CB -0.072 29.709 29.762 0.031 0.000 1.376 227 H HN 0.616 nan 8.280 nan 0.000 0.531 228 E N 0.741 121.019 120.200 0.130 0.000 2.110 228 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 228 E C 1.188 177.824 176.600 0.060 0.000 0.988 228 E CA 0.779 57.224 56.400 0.074 0.000 0.804 228 E CB 0.321 30.045 29.700 0.040 0.000 0.745 228 E HN 0.294 nan 8.360 nan 0.000 0.458 229 K N -0.977 119.460 120.400 0.061 0.000 2.397 229 K HA 0.136 4.456 4.320 -0.000 0.000 0.202 229 K C 0.777 177.418 176.600 0.068 0.000 1.022 229 K CA 0.644 56.962 56.287 0.051 0.000 1.141 229 K CB 1.340 33.862 32.500 0.037 0.000 0.857 229 K HN 0.259 nan 8.250 nan 0.000 0.514 230 G N 1.433 110.287 108.800 0.090 0.000 2.162 230 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 230 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 230 G C 0.385 175.356 174.900 0.118 0.000 0.976 230 G CA 0.369 45.524 45.100 0.092 0.000 0.655 230 G HN 0.527 nan 8.290 nan 0.000 0.533 231 A N -0.389 122.516 122.820 0.141 0.000 2.332 231 A HA 0.777 5.097 4.320 -0.000 0.000 0.258 231 A C 0.564 178.278 177.584 0.218 0.000 1.087 231 A CA -0.090 52.043 52.037 0.160 0.000 0.802 231 A CB 0.572 19.662 19.000 0.151 0.000 1.042 231 A HN 0.764 nan 8.150 nan 0.000 0.489 232 L N 0.770 122.115 121.223 0.204 0.000 2.344 232 L HA 0.562 4.902 4.340 -0.000 0.000 0.272 232 L C -0.844 176.166 176.870 0.233 0.000 1.035 232 L CA -0.785 54.188 54.840 0.222 0.000 0.807 232 L CB 1.844 43.999 42.059 0.160 0.000 1.237 232 L HN 0.429 nan 8.230 nan 0.000 0.442 233 V N 1.217 121.267 119.914 0.226 0.000 2.487 233 V HA 0.323 4.443 4.120 -0.000 0.000 0.298 233 V C -0.722 175.447 176.094 0.125 0.000 1.028 233 V CA -0.621 61.795 62.300 0.194 0.000 0.860 233 V CB 1.823 33.738 31.823 0.153 0.000 0.991 233 V HN 0.849 nan 8.190 nan 0.000 0.427 234 C N 7.444 126.781 119.300 0.062 0.000 2.381 234 C HA 0.707 5.167 4.460 -0.000 0.000 0.328 234 C C -0.774 174.127 174.990 -0.148 0.000 1.190 234 C CA -0.438 58.607 59.018 0.045 0.000 1.369 234 C CB -0.097 27.767 27.740 0.207 0.000 2.029 234 C HN 0.726 nan 8.230 nan 0.000 0.448 235 I N 4.900 125.389 120.570 -0.135 0.000 2.412 235 I HA 0.348 4.518 4.170 -0.000 0.000 0.296 235 I C 0.058 176.033 176.117 -0.237 0.000 0.987 235 I CA 0.048 61.207 61.300 -0.235 0.000 1.180 235 I CB 1.589 39.511 38.000 -0.130 0.000 1.340 235 I HN 0.658 nan 8.210 nan 0.000 0.455 236 D N 4.719 124.930 120.400 -0.315 0.000 2.518 236 D HA 0.269 4.909 4.640 -0.000 0.000 0.230 236 D C 0.983 177.151 176.300 -0.220 0.000 1.138 236 D CA -0.274 53.580 54.000 -0.244 0.000 0.964 236 D CB 0.644 41.326 40.800 -0.197 0.000 1.011 236 D HN 0.737 nan 8.370 nan 0.000 0.517 237 G N 2.256 110.838 108.800 -0.363 0.000 3.340 237 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.240 237 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.240 237 G C 1.311 176.067 174.900 -0.240 0.000 1.327 237 G CA -0.046 44.889 45.100 -0.277 0.000 1.170 237 G HN 0.389 nan 8.290 nan 0.000 0.520 238 T N 0.919 115.385 114.554 -0.146 0.000 2.607 238 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 238 T C 1.906 176.773 174.700 0.277 0.000 1.049 238 T CA 1.221 63.351 62.100 0.051 0.000 1.162 238 T CB -0.302 68.530 68.868 -0.060 0.000 0.863 238 T HN 0.320 nan 8.240 nan 0.000 0.424 239 F N 1.397 121.523 119.950 0.293 0.000 2.171 239 F HA -0.001 4.526 4.527 -0.000 0.000 0.300 239 F C 2.542 178.427 175.800 0.142 0.000 1.090 239 F CA 0.847 59.056 58.000 0.348 0.000 1.293 239 F CB -0.751 38.340 39.000 0.151 0.000 1.013 239 F HN 0.146 nan 8.300 nan 0.000 0.486 240 A N -1.312 121.653 122.820 0.241 0.000 1.854 240 A HA 0.077 4.397 4.320 -0.000 0.000 0.214 240 A C 0.893 178.473 177.584 -0.006 0.000 1.192 240 A CA 1.608 53.690 52.037 0.074 0.000 0.611 240 A CB -0.709 18.324 19.000 0.054 0.000 0.832 240 A HN 0.277 nan 8.150 nan 0.000 0.442 241 T N -1.715 112.917 114.554 0.131 0.000 0.541 241 T HA -0.061 4.289 4.350 -0.000 0.000 0.774 241 T C -2.532 172.231 174.700 0.106 0.000 0.992 241 T CA 0.122 62.288 62.100 0.109 0.000 4.077 241 T CB -0.421 68.365 68.868 -0.136 0.000 2.303 241 T HN 0.240 nan 8.240 nan 0.000 0.398 242 P HA 0.037 nan 4.420 nan 0.000 0.236 242 P C 1.333 178.617 177.300 -0.028 0.000 1.172 242 P CA 0.823 63.921 63.100 -0.004 0.000 0.759 242 P CB 0.076 31.701 31.700 -0.126 0.000 0.843 243 L N -1.131 120.066 121.223 -0.043 0.000 2.298 243 L HA 0.115 4.455 4.340 -0.000 0.000 0.209 243 L C 1.918 178.750 176.870 -0.064 0.000 1.084 243 L CA 0.683 55.492 54.840 -0.051 0.000 0.816 243 L CB -0.536 41.494 42.059 -0.047 0.000 0.967 243 L HN -0.085 nan 8.230 nan 0.000 0.460 244 N N 0.182 118.836 118.700 -0.077 0.000 2.422 244 N HA -0.013 4.727 4.740 -0.000 0.000 0.181 244 N C 0.077 175.532 175.510 -0.091 0.000 1.080 244 N CA 0.270 53.252 53.050 -0.112 0.000 0.893 244 N CB 0.463 38.866 38.487 -0.140 0.000 0.973 244 N HN 0.448 nan 8.380 nan 0.000 0.456 245 Q N -0.836 118.938 119.800 -0.043 0.000 2.574 245 Q HA 0.170 4.510 4.340 -0.000 0.000 0.265 245 Q C -1.793 174.210 176.000 0.005 0.000 0.975 245 Q CA -0.792 54.996 55.803 -0.026 0.000 0.923 245 Q CB 0.987 29.711 28.738 -0.023 0.000 1.518 245 Q HN -0.226 nan 8.270 nan 0.000 0.401 246 K N 2.196 122.597 120.400 0.003 0.000 2.526 246 K HA 0.363 4.683 4.320 -0.000 0.000 0.214 246 K C 0.584 177.197 176.600 0.022 0.000 1.088 246 K CA 0.320 56.617 56.287 0.017 0.000 1.058 246 K CB 1.272 33.776 32.500 0.007 0.000 1.653 246 K HN 0.716 nan 8.250 nan 0.000 0.521 247 A N 2.050 124.886 122.820 0.028 0.000 1.997 247 A HA -0.182 4.138 4.320 -0.000 0.000 0.221 247 A C 1.976 179.581 177.584 0.034 0.000 1.172 247 A CA 1.362 53.413 52.037 0.022 0.000 0.645 247 A CB -0.380 18.625 19.000 0.009 0.000 0.813 247 A HN 0.570 nan 8.150 nan 0.000 0.454 248 L N -1.328 119.920 121.223 0.042 0.000 2.093 248 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 248 L C 3.064 179.961 176.870 0.044 0.000 1.085 248 L CA 1.140 56.008 54.840 0.048 0.000 0.755 248 L CB -0.529 41.557 42.059 0.045 0.000 0.904 248 L HN 0.483 nan 8.230 nan 0.000 0.435 249 A N -0.312 122.527 122.820 0.032 0.000 2.014 249 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 249 A C 2.077 179.678 177.584 0.030 0.000 1.163 249 A CA 0.893 52.947 52.037 0.027 0.000 0.652 249 A CB -0.416 18.594 19.000 0.016 0.000 0.808 249 A HN 0.391 nan 8.150 nan 0.000 0.449 250 L N -1.726 119.513 121.223 0.028 0.000 2.552 250 L HA 0.131 4.471 4.340 -0.000 0.000 0.227 250 L C 1.780 178.672 176.870 0.037 0.000 1.146 250 L CA 0.777 55.633 54.840 0.025 0.000 0.858 250 L CB -0.163 41.905 42.059 0.016 0.000 0.969 250 L HN 0.608 nan 8.230 nan 0.000 0.451 251 G N -0.855 107.980 108.800 0.059 0.000 2.480 251 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.193 251 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.193 251 G C 0.465 175.449 174.900 0.139 0.000 1.004 251 G CA -0.196 44.962 45.100 0.098 0.000 0.696 251 G HN 0.377 nan 8.290 nan 0.000 0.478 252 A N 0.810 123.683 122.820 0.088 0.000 2.520 252 A HA 0.458 4.778 4.320 -0.000 0.000 0.235 252 A C 1.197 178.864 177.584 0.137 0.000 1.065 252 A CA 1.180 53.277 52.037 0.100 0.000 0.764 252 A CB 0.198 19.232 19.000 0.057 0.000 1.002 252 A HN 0.274 nan 8.150 nan 0.000 0.502 253 D N 0.512 121.012 120.400 0.167 0.000 2.162 253 D HA 0.105 4.745 4.640 -0.000 0.000 0.205 253 D C 0.088 176.442 176.300 0.090 0.000 0.964 253 D CA 1.258 55.341 54.000 0.138 0.000 0.847 253 D CB 0.060 40.955 40.800 0.159 0.000 0.988 253 D HN 0.469 nan 8.370 nan 0.000 0.480 254 L N 0.317 121.592 121.223 0.086 0.000 2.422 254 L HA 0.452 4.792 4.340 -0.000 0.000 0.264 254 L C -0.902 175.999 176.870 0.052 0.000 0.984 254 L CA -0.823 54.057 54.840 0.067 0.000 0.819 254 L CB 3.448 45.549 42.059 0.071 0.000 1.330 254 L HN -0.313 nan 8.230 nan 0.000 0.410 255 V N 4.383 124.326 119.914 0.050 0.000 2.482 255 V HA 0.658 4.778 4.120 -0.000 0.000 0.295 255 V C -1.119 175.005 176.094 0.050 0.000 1.026 255 V CA -0.463 61.852 62.300 0.026 0.000 0.856 255 V CB 1.842 33.699 31.823 0.056 0.000 1.001 255 V HN 0.606 nan 8.190 nan 0.000 0.424 256 L N 5.404 126.618 121.223 -0.015 0.000 2.342 256 L HA 0.812 5.152 4.340 -0.000 0.000 0.271 256 L C -0.379 176.422 176.870 -0.115 0.000 1.008 256 L CA 0.103 54.955 54.840 0.020 0.000 0.818 256 L CB 2.000 44.084 42.059 0.042 0.000 1.296 256 L HN 0.672 nan 8.230 nan 0.000 0.427 257 H N 0.594 119.653 119.070 -0.017 0.000 2.927 257 H HA 0.535 5.091 4.556 -0.000 0.000 0.316 257 H C -0.984 174.303 175.328 -0.069 0.000 1.403 257 H CA -0.761 55.269 56.048 -0.029 0.000 1.288 257 H CB 2.165 31.917 29.762 -0.018 0.000 1.944 257 H HN 0.684 nan 8.280 nan 0.000 0.629 258 S N 0.205 115.938 115.700 0.054 0.000 2.259 258 S HA 0.359 4.829 4.470 -0.000 0.000 0.181 258 S C 0.892 175.441 174.600 -0.084 0.000 1.589 258 S CA -0.058 58.095 58.200 -0.079 0.000 1.234 258 S CB -0.008 63.072 63.200 -0.201 0.000 1.119 258 S HN 0.728 nan 8.310 nan 0.000 0.458 259 A N 2.933 125.721 122.820 -0.054 0.000 2.104 259 A HA -0.099 4.221 4.320 -0.000 0.000 0.223 259 A C 2.021 179.538 177.584 -0.112 0.000 1.164 259 A CA 2.431 54.429 52.037 -0.066 0.000 0.659 259 A CB -1.244 17.719 19.000 -0.063 0.000 0.808 259 A HN 0.750 nan 8.150 nan 0.000 0.465 260 T N -0.199 114.258 114.554 -0.160 0.000 2.897 260 T HA -0.123 4.227 4.350 -0.000 0.000 0.271 260 T C 1.674 176.193 174.700 -0.303 0.000 1.084 260 T CA 1.558 63.532 62.100 -0.210 0.000 1.123 260 T CB -0.055 68.672 68.868 -0.235 0.000 0.865 260 T HN 0.550 nan 8.240 nan 0.000 0.496 261 K N 0.435 120.612 120.400 -0.373 0.000 2.564 261 K HA 0.257 4.577 4.320 -0.000 0.000 0.204 261 K C 1.783 178.142 176.600 -0.402 0.000 1.073 261 K CA 0.422 56.359 56.287 -0.583 0.000 1.137 261 K CB -0.901 31.076 32.500 -0.871 0.000 1.490 261 K HN 0.211 nan 8.250 nan 0.000 0.466 262 F N 1.893 121.777 119.950 -0.109 0.000 2.187 262 F HA 0.069 4.596 4.527 -0.000 0.000 0.295 262 F C 2.451 178.229 175.800 -0.037 0.000 1.091 262 F CA 0.653 58.638 58.000 -0.025 0.000 1.308 262 F CB -0.693 38.335 39.000 0.046 0.000 1.030 262 F HN -0.014 nan 8.300 nan 0.000 0.487 263 L N -0.477 120.820 121.223 0.124 0.000 2.012 263 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 263 L C 2.697 179.578 176.870 0.018 0.000 1.073 263 L CA 1.664 56.524 54.840 0.033 0.000 0.748 263 L CB -1.371 40.669 42.059 -0.032 0.000 0.891 263 L HN 0.277 nan 8.230 nan 0.000 0.431 264 G N -1.591 107.206 108.800 -0.006 0.000 2.395 264 G HA2 0.048 4.008 3.960 -0.000 0.000 0.214 264 G HA3 0.048 4.008 3.960 -0.000 0.000 0.214 264 G C 1.344 176.305 174.900 0.102 0.000 1.177 264 G CA 0.743 45.852 45.100 0.015 0.000 0.794 264 G HN 0.555 nan 8.290 nan 0.000 0.532 265 G N -0.756 108.051 108.800 0.013 0.000 2.196 265 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.268 265 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.268 265 G C 0.745 175.522 174.900 -0.205 0.000 0.975 265 G CA 1.315 46.380 45.100 -0.059 0.000 0.648 265 G HN 0.696 nan 8.290 nan 0.000 0.538 266 H N -0.407 118.626 119.070 -0.062 0.000 2.784 266 H HA 0.282 4.838 4.556 -0.000 0.000 0.273 266 H C 1.054 176.335 175.328 -0.078 0.000 1.112 266 H CA -0.101 55.916 56.048 -0.053 0.000 1.162 266 H CB 0.410 30.146 29.762 -0.042 0.000 1.586 266 H HN 0.313 nan 8.280 nan 0.000 0.548 267 N N 2.323 121.004 118.700 -0.032 0.000 2.696 267 N HA -0.156 4.584 4.740 -0.000 0.000 0.256 267 N C -0.804 174.666 175.510 -0.066 0.000 1.031 267 N CA 1.403 54.400 53.050 -0.089 0.000 0.730 267 N CB -1.069 37.347 38.487 -0.118 0.000 0.894 267 N HN 0.760 nan 8.380 nan 0.000 0.544 268 D N -2.677 117.694 120.400 -0.049 0.000 2.640 268 D HA 0.289 4.929 4.640 -0.000 0.000 0.282 268 D C -0.112 176.156 176.300 -0.053 0.000 1.558 268 D CA -0.145 53.826 54.000 -0.049 0.000 0.820 268 D CB -0.121 40.664 40.800 -0.026 0.000 1.243 268 D HN 0.136 nan 8.370 nan 0.000 0.456 269 V N 0.190 120.065 119.914 -0.065 0.000 3.108 269 V HA 0.409 4.529 4.120 -0.000 0.000 0.287 269 V C -1.934 174.111 176.094 -0.082 0.000 1.436 269 V CA -0.795 61.467 62.300 -0.064 0.000 1.001 269 V CB 2.091 33.883 31.823 -0.051 0.000 1.141 269 V HN 0.140 nan 8.190 nan 0.000 0.443 270 L N 4.916 126.093 121.223 -0.077 0.000 2.331 270 L HA 1.026 5.366 4.340 -0.000 0.000 0.275 270 L C 0.071 176.896 176.870 -0.074 0.000 1.022 270 L CA -0.323 54.464 54.840 -0.088 0.000 0.812 270 L CB 1.645 43.655 42.059 -0.082 0.000 1.257 270 L HN 1.011 nan 8.230 nan 0.000 0.435 271 A N 1.110 123.881 122.820 -0.083 0.000 2.599 271 A HA 0.734 5.054 4.320 -0.000 0.000 0.294 271 A C -0.776 176.765 177.584 -0.072 0.000 1.055 271 A CA -0.180 51.816 52.037 -0.068 0.000 0.683 271 A CB 1.529 20.492 19.000 -0.061 0.000 1.278 271 A HN 0.765 nan 8.150 nan 0.000 0.412 272 G N -0.858 107.905 108.800 -0.063 0.000 2.432 272 G HA2 0.589 4.549 3.960 -0.000 0.000 0.331 272 G HA3 0.589 4.549 3.960 -0.000 0.000 0.331 272 G C -1.023 173.847 174.900 -0.051 0.000 1.170 272 G CA -0.437 44.624 45.100 -0.064 0.000 0.943 272 G HN 1.388 nan 8.290 nan 0.000 0.483 273 C N 1.408 120.694 119.300 -0.023 0.000 2.608 273 C HA 0.752 5.212 4.460 -0.000 0.000 0.325 273 C C -0.852 174.153 174.990 0.025 0.000 1.147 273 C CA -0.593 58.427 59.018 0.003 0.000 1.359 273 C CB 0.024 27.791 27.740 0.045 0.000 1.912 273 C HN 0.595 nan 8.230 nan 0.000 0.466 274 I N 5.009 125.583 120.570 0.007 0.000 2.563 274 I HA 0.324 4.494 4.170 -0.000 0.000 0.285 274 I C -0.384 175.745 176.117 0.020 0.000 1.123 274 I CA 0.128 61.438 61.300 0.017 0.000 1.059 274 I CB 1.917 39.906 38.000 -0.018 0.000 1.229 274 I HN 0.584 nan 8.210 nan 0.000 0.442 275 S N 3.538 119.266 115.700 0.047 0.000 2.532 275 S HA 0.997 5.467 4.470 -0.000 0.000 0.301 275 S C 0.085 174.710 174.600 0.041 0.000 1.083 275 S CA -0.709 57.514 58.200 0.038 0.000 1.025 275 S CB 2.508 65.735 63.200 0.045 0.000 1.056 275 S HN 0.995 nan 8.310 nan 0.000 0.494 276 G N 1.184 110.003 108.800 0.033 0.000 2.336 276 G HA2 0.461 4.421 3.960 -0.000 0.000 0.286 276 G HA3 0.461 4.421 3.960 -0.000 0.000 0.286 276 G C -3.563 171.353 174.900 0.027 0.000 1.269 276 G CA -0.724 44.397 45.100 0.035 0.000 0.873 276 G HN 0.518 nan 8.290 nan 0.000 0.494 277 P HA 0.307 nan 4.420 nan 0.000 0.274 277 P C 1.029 178.338 177.300 0.016 0.000 1.231 277 P CA -0.466 62.645 63.100 0.019 0.000 0.790 277 P CB 1.779 33.488 31.700 0.015 0.000 0.951 278 L N 2.158 123.389 121.223 0.014 0.000 1.970 278 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 278 L C 2.685 179.560 176.870 0.008 0.000 1.071 278 L CA 1.997 56.844 54.840 0.013 0.000 0.751 278 L CB -0.599 41.468 42.059 0.013 0.000 0.889 278 L HN 0.449 nan 8.230 nan 0.000 0.432 279 K N -0.446 119.958 120.400 0.006 0.000 2.144 279 K HA -0.246 4.074 4.320 -0.000 0.000 0.209 279 K C 1.968 178.571 176.600 0.005 0.000 1.047 279 K CA 1.731 58.020 56.287 0.004 0.000 0.927 279 K CB -0.133 32.368 32.500 0.002 0.000 0.716 279 K HN 0.366 nan 8.250 nan 0.000 0.454 280 L N -0.470 120.759 121.223 0.009 0.000 2.116 280 L HA -0.102 4.238 4.340 -0.000 0.000 0.200 280 L C 2.412 179.287 176.870 0.007 0.000 1.084 280 L CA 0.519 55.367 54.840 0.013 0.000 0.766 280 L CB -0.504 41.568 42.059 0.022 0.000 0.930 280 L HN 0.011 nan 8.230 nan 0.000 0.453 281 V N 0.149 120.067 119.914 0.007 0.000 2.453 281 V HA -0.303 3.817 4.120 -0.000 0.000 0.252 281 V C 2.794 178.880 176.094 -0.014 0.000 1.068 281 V CA 2.306 64.605 62.300 -0.003 0.000 1.070 281 V CB -0.142 31.682 31.823 0.001 0.000 0.664 281 V HN 0.698 nan 8.190 nan 0.000 0.461 282 S N -1.262 114.433 115.700 -0.009 0.000 2.402 282 S HA -0.197 4.273 4.470 -0.000 0.000 0.229 282 S C 1.893 176.474 174.600 -0.031 0.000 1.021 282 S CA 1.352 59.541 58.200 -0.018 0.000 0.974 282 S CB -0.501 62.695 63.200 -0.006 0.000 0.800 282 S HN 0.694 nan 8.310 nan 0.000 0.484 283 E N 1.213 121.403 120.200 -0.017 0.000 2.110 283 E HA -0.034 4.316 4.350 -0.000 0.000 0.193 283 E C 2.002 178.592 176.600 -0.017 0.000 0.988 283 E CA 1.196 57.588 56.400 -0.013 0.000 0.804 283 E CB -0.312 29.388 29.700 0.000 0.000 0.745 283 E HN 0.677 nan 8.360 nan 0.000 0.458 284 I N 0.300 120.859 120.570 -0.019 0.000 2.406 284 I HA -0.193 3.977 4.170 -0.000 0.000 0.249 284 I C 2.641 178.742 176.117 -0.026 0.000 1.122 284 I CA 0.648 61.938 61.300 -0.018 0.000 1.431 284 I CB -0.162 37.821 38.000 -0.028 0.000 1.087 284 I HN -0.035 nan 8.210 nan 0.000 0.424 285 R N 1.415 121.874 120.500 -0.069 0.000 2.127 285 R HA -0.184 4.156 4.340 -0.000 0.000 0.238 285 R C 1.940 178.070 176.300 -0.283 0.000 1.134 285 R CA 1.740 57.757 56.100 -0.138 0.000 0.975 285 R CB -0.227 29.982 30.300 -0.152 0.000 0.865 285 R HN 0.261 nan 8.270 nan 0.000 0.447 286 N N 0.221 118.815 118.700 -0.177 0.000 2.142 286 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 286 N C 1.384 176.883 175.510 -0.018 0.000 1.023 286 N CA 1.179 54.152 53.050 -0.129 0.000 0.852 286 N CB -0.244 38.212 38.487 -0.051 0.000 0.998 286 N HN 0.211 nan 8.380 nan 0.000 0.424 287 L N -0.036 121.199 121.223 0.020 0.000 2.217 287 L HA -0.043 4.297 4.340 -0.000 0.000 0.211 287 L C 2.038 178.978 176.870 0.118 0.000 1.107 287 L CA 1.524 56.403 54.840 0.065 0.000 0.783 287 L CB -0.658 41.435 42.059 0.057 0.000 0.919 287 L HN 0.248 nan 8.230 nan 0.000 0.442 288 H N -1.066 118.010 119.070 0.009 0.000 2.353 288 H HA -0.157 4.399 4.556 -0.000 0.000 0.300 288 H C 1.916 177.369 175.328 0.207 0.000 1.090 288 H CA 2.245 58.331 56.048 0.063 0.000 1.327 288 H CB -0.286 29.487 29.762 0.019 0.000 1.383 288 H HN 0.581 nan 8.280 nan 0.000 0.508 289 H N -1.114 118.001 119.070 0.074 0.000 2.560 289 H HA -0.013 4.543 4.556 -0.000 0.000 0.283 289 H C 1.609 177.027 175.328 0.148 0.000 1.028 289 H CA 0.732 56.862 56.048 0.136 0.000 1.221 289 H CB 0.406 30.285 29.762 0.196 0.000 1.363 289 H HN 0.398 nan 8.280 nan 0.000 0.594 290 I N -0.364 120.322 120.570 0.194 0.000 3.194 290 I HA -0.124 4.046 4.170 -0.000 0.000 0.271 290 I C 1.702 177.870 176.117 0.086 0.000 1.150 290 I CA 0.268 61.651 61.300 0.138 0.000 1.440 290 I CB 0.251 38.315 38.000 0.107 0.000 1.276 290 I HN 0.160 nan 8.210 nan 0.000 0.457 291 L N 1.190 122.455 121.223 0.070 0.000 2.362 291 L HA 0.006 4.346 4.340 -0.000 0.000 0.219 291 L C 1.091 177.976 176.870 0.024 0.000 1.134 291 L CA 0.770 55.643 54.840 0.055 0.000 0.807 291 L CB -1.066 41.038 42.059 0.076 0.000 0.927 291 L HN 0.520 nan 8.230 nan 0.000 0.447 292 G N 0.834 109.616 108.800 -0.030 0.000 2.367 292 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.295 292 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.295 292 G C 0.496 175.366 174.900 -0.050 0.000 1.019 292 G CA 0.180 45.237 45.100 -0.072 0.000 1.224 292 G HN 0.536 nan 8.290 nan 0.000 0.510 293 G N -0.397 108.375 108.800 -0.047 0.000 4.291 293 G HA2 0.710 4.670 3.960 -0.000 0.000 0.304 293 G HA3 0.710 4.670 3.960 -0.000 0.000 0.304 293 G C 0.750 175.772 174.900 0.203 0.000 1.264 293 G CA 0.852 46.017 45.100 0.109 0.000 1.039 293 G HN 1.656 nan 8.290 nan 0.000 0.578 294 A N 0.241 123.092 122.820 0.051 0.000 2.531 294 A HA 0.451 4.771 4.320 -0.000 0.000 0.236 294 A C -0.031 177.587 177.584 0.057 0.000 1.062 294 A CA -0.024 52.059 52.037 0.075 0.000 0.760 294 A CB 0.572 19.546 19.000 -0.044 0.000 0.995 294 A HN 0.765 nan 8.150 nan 0.000 0.501 295 L N 2.822 124.079 121.223 0.056 0.000 2.289 295 L HA 0.286 4.626 4.340 -0.000 0.000 0.285 295 L C 0.478 177.335 176.870 -0.021 0.000 1.049 295 L CA -0.383 54.464 54.840 0.010 0.000 0.804 295 L CB 0.893 42.955 42.059 0.006 0.000 1.195 295 L HN 0.833 nan 8.230 nan 0.000 0.428 296 N N 5.191 123.873 118.700 -0.031 0.000 2.492 296 N HA 0.105 4.845 4.740 -0.000 0.000 0.260 296 N C -1.900 173.589 175.510 -0.035 0.000 1.215 296 N CA -1.098 51.926 53.050 -0.043 0.000 0.923 296 N CB 1.558 40.019 38.487 -0.042 0.000 1.092 296 N HN 0.478 nan 8.380 nan 0.000 0.448 297 P HA -0.096 nan 4.420 nan 0.000 0.218 297 P C 0.692 177.994 177.300 0.004 0.000 1.148 297 P CA 1.144 64.227 63.100 -0.028 0.000 0.822 297 P CB 0.255 31.926 31.700 -0.048 0.000 0.784 298 N N -0.631 118.064 118.700 -0.009 0.000 2.216 298 N HA -0.072 4.668 4.740 -0.000 0.000 0.183 298 N C 1.706 177.243 175.510 0.045 0.000 1.017 298 N CA 1.377 54.434 53.050 0.012 0.000 0.861 298 N CB -0.536 37.940 38.487 -0.018 0.000 0.986 298 N HN 0.067 nan 8.380 nan 0.000 0.428 299 A N 1.413 124.239 122.820 0.010 0.000 1.873 299 A HA 0.024 4.344 4.320 -0.000 0.000 0.215 299 A C 2.422 180.008 177.584 0.003 0.000 1.186 299 A CA 1.802 53.839 52.037 -0.002 0.000 0.616 299 A CB -0.831 18.157 19.000 -0.021 0.000 0.823 299 A HN 0.296 nan 8.150 nan 0.000 0.442 300 A N -1.404 121.422 122.820 0.009 0.000 1.917 300 A HA -0.215 4.104 4.320 -0.000 0.000 0.219 300 A C 2.174 179.766 177.584 0.014 0.000 1.182 300 A CA 1.912 53.950 52.037 0.002 0.000 0.633 300 A CB -0.897 18.106 19.000 0.005 0.000 0.819 300 A HN 0.778 nan 8.150 nan 0.000 0.448 301 Y N 0.242 120.510 120.300 -0.053 0.000 2.242 301 Y HA -0.084 4.466 4.550 -0.000 0.000 0.291 301 Y C 1.955 177.818 175.900 -0.061 0.000 1.137 301 Y CA 1.574 59.643 58.100 -0.053 0.000 1.181 301 Y CB -0.213 38.217 38.460 -0.050 0.000 0.989 301 Y HN 0.214 nan 8.280 nan 0.000 0.527 302 L N -0.437 120.774 121.223 -0.020 0.000 2.191 302 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 302 L C 2.134 178.904 176.870 -0.167 0.000 1.103 302 L CA 1.318 56.098 54.840 -0.101 0.000 0.769 302 L CB -0.414 41.626 42.059 -0.032 0.000 0.908 302 L HN 0.338 nan 8.230 nan 0.000 0.438 303 I N -0.655 119.833 120.570 -0.136 0.000 2.339 303 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 303 I C 2.339 178.360 176.117 -0.161 0.000 1.096 303 I CA 0.850 62.081 61.300 -0.115 0.000 1.408 303 I CB -0.043 37.908 38.000 -0.082 0.000 1.092 303 I HN 0.073 nan 8.210 nan 0.000 0.423 304 I N 0.501 120.945 120.570 -0.211 0.000 2.194 304 I HA -0.356 3.814 4.170 -0.000 0.000 0.246 304 I C 2.784 178.722 176.117 -0.298 0.000 1.093 304 I CA 1.475 62.633 61.300 -0.237 0.000 1.355 304 I CB -0.434 37.415 38.000 -0.251 0.000 1.046 304 I HN 0.214 nan 8.210 nan 0.000 0.413 305 R N 0.783 121.011 120.500 -0.453 0.000 2.075 305 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 305 R C 2.321 178.492 176.300 -0.214 0.000 1.126 305 R CA 1.532 57.388 56.100 -0.407 0.000 0.963 305 R CB -0.490 29.480 30.300 -0.548 0.000 0.858 305 R HN 0.438 nan 8.270 nan 0.000 0.435 306 G N 0.163 108.863 108.800 -0.168 0.000 2.471 306 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 306 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 306 G C 1.337 176.264 174.900 0.045 0.000 1.125 306 G CA 0.253 45.356 45.100 0.005 0.000 0.775 306 G HN 0.238 nan 8.290 nan 0.000 0.548 307 M N 0.126 119.707 119.600 -0.032 0.000 2.506 307 M HA 0.109 4.589 4.480 -0.000 0.000 0.260 307 M C 2.061 178.355 176.300 -0.011 0.000 1.104 307 M CA 0.495 55.782 55.300 -0.021 0.000 1.112 307 M CB 0.128 32.686 32.600 -0.070 0.000 1.401 307 M HN 0.033 nan 8.290 nan 0.000 0.473 308 K N -0.036 120.343 120.400 -0.035 0.000 2.360 308 K HA -0.084 4.236 4.320 -0.000 0.000 0.201 308 K C 1.302 177.960 176.600 0.097 0.000 1.046 308 K CA 1.554 57.827 56.287 -0.023 0.000 0.945 308 K CB -0.429 32.035 32.500 -0.062 0.000 0.750 308 K HN 0.415 nan 8.250 nan 0.000 0.464 309 T N -2.143 112.481 114.554 0.117 0.000 3.339 309 T HA 0.151 4.501 4.350 -0.000 0.000 0.292 309 T C 1.207 175.987 174.700 0.134 0.000 1.012 309 T CA -0.452 61.726 62.100 0.131 0.000 0.937 309 T CB 0.071 68.983 68.868 0.074 0.000 1.164 309 T HN -0.103 nan 8.240 nan 0.000 0.509 310 L N 3.200 124.544 121.223 0.203 0.000 1.955 310 L HA -0.113 4.227 4.340 -0.000 0.000 0.213 310 L C 2.772 179.744 176.870 0.169 0.000 1.072 310 L CA 2.439 57.371 54.840 0.153 0.000 0.755 310 L CB -0.955 41.160 42.059 0.094 0.000 0.888 310 L HN 0.629 nan 8.230 nan 0.000 0.432 311 H N -0.462 118.600 119.070 -0.013 0.000 2.357 311 H HA -0.217 4.339 4.556 -0.000 0.000 0.296 311 H C 2.204 177.532 175.328 -0.000 0.000 1.108 311 H CA 2.251 58.290 56.048 -0.015 0.000 1.273 311 H CB -1.341 28.412 29.762 -0.016 0.000 1.367 311 H HN 0.454 nan 8.280 nan 0.000 0.498 312 L N 0.255 121.146 121.223 -0.554 0.000 2.017 312 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 312 L C 3.198 179.992 176.870 -0.127 0.000 1.073 312 L CA 1.521 56.129 54.840 -0.386 0.000 0.745 312 L CB -0.386 41.438 42.059 -0.392 0.000 0.894 312 L HN 0.205 nan 8.230 nan 0.000 0.432 313 R N -0.408 120.058 120.500 -0.057 0.000 2.070 313 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 313 R C 2.237 178.564 176.300 0.044 0.000 1.138 313 R CA 1.448 57.556 56.100 0.014 0.000 0.936 313 R CB -0.701 29.625 30.300 0.043 0.000 0.839 313 R HN 0.147 nan 8.270 nan 0.000 0.429 314 V N 1.440 121.376 119.914 0.038 0.000 2.231 314 V HA -0.354 3.766 4.120 -0.000 0.000 0.250 314 V C 2.435 178.530 176.094 0.002 0.000 1.058 314 V CA 2.019 64.320 62.300 0.001 0.000 1.022 314 V CB -0.749 31.046 31.823 -0.046 0.000 0.640 314 V HN 0.406 nan 8.190 nan 0.000 0.445 315 Q N -0.653 119.142 119.800 -0.007 0.000 2.082 315 Q HA -0.391 3.949 4.340 -0.000 0.000 0.211 315 Q C 2.422 178.427 176.000 0.009 0.000 1.002 315 Q CA 2.755 58.555 55.803 -0.006 0.000 0.868 315 Q CB -0.218 28.508 28.738 -0.020 0.000 0.931 315 Q HN 0.744 nan 8.270 nan 0.000 0.414 316 Q N 0.147 119.955 119.800 0.014 0.000 2.050 316 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 316 Q C 1.891 177.913 176.000 0.035 0.000 0.980 316 Q CA 1.882 57.702 55.803 0.027 0.000 0.840 316 Q CB -0.000 28.758 28.738 0.033 0.000 0.898 316 Q HN 0.389 nan 8.270 nan 0.000 0.424 317 Q N -0.283 119.563 119.800 0.076 0.000 2.124 317 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 317 Q C 1.887 177.941 176.000 0.091 0.000 0.977 317 Q CA 1.213 57.094 55.803 0.131 0.000 0.850 317 Q CB -0.219 28.670 28.738 0.251 0.000 0.901 317 Q HN 0.434 nan 8.270 nan 0.000 0.429 318 N N 0.417 119.160 118.700 0.071 0.000 2.104 318 N HA -0.106 4.634 4.740 -0.000 0.000 0.190 318 N C 1.817 177.365 175.510 0.063 0.000 1.024 318 N CA 1.496 54.601 53.050 0.091 0.000 0.853 318 N CB -0.192 38.319 38.487 0.040 0.000 1.008 318 N HN 0.109 nan 8.380 nan 0.000 0.424 319 S N -0.173 115.530 115.700 0.005 0.000 2.335 319 S HA -0.056 4.414 4.470 -0.000 0.000 0.217 319 S C 2.062 176.546 174.600 -0.192 0.000 1.032 319 S CA 1.384 59.566 58.200 -0.030 0.000 0.985 319 S CB -0.763 62.444 63.200 0.012 0.000 0.896 319 S HN 0.351 nan 8.310 nan 0.000 0.445 320 T N 2.889 117.274 114.554 -0.282 0.000 2.653 320 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 320 T C 2.102 176.227 174.700 -0.959 0.000 1.035 320 T CA 1.532 63.226 62.100 -0.677 0.000 1.154 320 T CB -0.712 67.843 68.868 -0.521 0.000 0.862 320 T HN 0.474 nan 8.240 nan 0.000 0.441 321 A N 1.193 123.607 122.820 -0.677 0.000 1.865 321 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 321 A C 2.247 179.360 177.584 -0.785 0.000 1.191 321 A CA 1.631 53.247 52.037 -0.701 0.000 0.623 321 A CB -0.988 17.939 19.000 -0.122 0.000 0.826 321 A HN 0.389 nan 8.150 nan 0.000 0.444 322 L N 0.021 120.941 121.223 -0.505 0.000 1.944 322 L HA -0.208 4.132 4.340 -0.000 0.000 0.218 322 L C 2.573 179.240 176.870 -0.338 0.000 1.075 322 L CA 2.340 56.960 54.840 -0.367 0.000 0.767 322 L CB -0.834 41.254 42.059 0.048 0.000 0.890 322 L HN 0.401 nan 8.230 nan 0.000 0.434 323 R N -1.319 119.027 120.500 -0.258 0.000 2.112 323 R HA -0.231 4.109 4.340 -0.000 0.000 0.242 323 R C 2.167 178.303 176.300 -0.273 0.000 1.137 323 R CA 1.894 57.896 56.100 -0.164 0.000 0.944 323 R CB -0.643 29.677 30.300 0.033 0.000 0.857 323 R HN 0.394 nan 8.270 nan 0.000 0.435 324 M N 0.170 119.425 119.600 -0.576 0.000 2.159 324 M HA -0.106 4.374 4.480 -0.000 0.000 0.263 324 M C 2.440 178.513 176.300 -0.378 0.000 1.063 324 M CA 1.530 56.501 55.300 -0.548 0.000 1.110 324 M CB -1.099 30.935 32.600 -0.943 0.000 1.374 324 M HN 0.226 nan 8.290 nan 0.000 0.411 325 A N 0.348 122.914 122.820 -0.422 0.000 1.859 325 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 325 A C 2.053 179.514 177.584 -0.205 0.000 1.198 325 A CA 2.086 53.935 52.037 -0.314 0.000 0.629 325 A CB -0.844 17.884 19.000 -0.452 0.000 0.830 325 A HN 0.590 nan 8.150 nan 0.000 0.446 326 E N -0.412 119.682 120.200 -0.176 0.000 2.033 326 E HA -0.213 4.137 4.350 -0.000 0.000 0.199 326 E C 1.980 178.520 176.600 -0.099 0.000 1.011 326 E CA 1.456 57.788 56.400 -0.114 0.000 0.815 326 E CB -0.438 29.213 29.700 -0.083 0.000 0.755 326 E HN 0.685 nan 8.360 nan 0.000 0.451 327 I N 1.143 121.658 120.570 -0.091 0.000 2.185 327 I HA -0.328 3.842 4.170 -0.000 0.000 0.246 327 I C 2.478 178.556 176.117 -0.065 0.000 1.088 327 I CA 1.160 62.428 61.300 -0.053 0.000 1.347 327 I CB -0.255 37.732 38.000 -0.021 0.000 1.041 327 I HN 0.133 nan 8.210 nan 0.000 0.415 328 L N 0.110 121.241 121.223 -0.152 0.000 2.056 328 L HA -0.218 4.122 4.340 -0.000 0.000 0.207 328 L C 2.608 179.397 176.870 -0.135 0.000 1.078 328 L CA 1.444 56.149 54.840 -0.224 0.000 0.749 328 L CB -0.497 41.297 42.059 -0.442 0.000 0.901 328 L HN 0.284 nan 8.230 nan 0.000 0.433 329 E N 0.394 120.520 120.200 -0.123 0.000 2.110 329 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 329 E C 2.016 178.569 176.600 -0.078 0.000 0.988 329 E CA 1.259 57.596 56.400 -0.105 0.000 0.804 329 E CB 0.020 29.651 29.700 -0.115 0.000 0.745 329 E HN 0.449 nan 8.360 nan 0.000 0.458 330 A N 0.287 123.070 122.820 -0.062 0.000 2.169 330 A HA -0.055 4.265 4.320 -0.000 0.000 0.212 330 A C 0.875 178.430 177.584 -0.048 0.000 1.153 330 A CA 0.035 52.038 52.037 -0.058 0.000 0.756 330 A CB -0.381 18.584 19.000 -0.059 0.000 0.813 330 A HN 0.358 nan 8.150 nan 0.000 0.471 331 H N 1.056 120.064 119.070 -0.103 0.000 2.848 331 H HA 0.090 4.646 4.556 -0.000 0.000 0.341 331 H C -1.464 173.816 175.328 -0.080 0.000 1.060 331 H CA -0.966 55.025 56.048 -0.095 0.000 1.444 331 H CB 1.304 30.989 29.762 -0.128 0.000 1.446 331 H HN 0.134 nan 8.280 nan 0.000 0.583 332 P HA -0.075 nan 4.420 nan 0.000 0.221 332 P C 0.786 178.142 177.300 0.092 0.000 1.150 332 P CA 1.110 64.183 63.100 -0.044 0.000 0.800 332 P CB 0.449 32.071 31.700 -0.130 0.000 0.787 333 K N -0.635 119.958 120.400 0.322 0.000 2.426 333 K HA 0.123 4.443 4.320 -0.000 0.000 0.193 333 K C 0.239 176.876 176.600 0.063 0.000 1.028 333 K CA 0.137 56.527 56.287 0.171 0.000 1.047 333 K CB 0.205 32.788 32.500 0.138 0.000 0.821 333 K HN -0.031 nan 8.250 nan 0.000 0.513 334 V N 1.411 121.372 119.914 0.078 0.000 2.350 334 V HA 0.218 4.338 4.120 -0.000 0.000 0.276 334 V C 1.025 177.152 176.094 0.054 0.000 1.028 334 V CA -0.409 61.910 62.300 0.033 0.000 0.860 334 V CB 1.336 33.131 31.823 -0.047 0.000 0.990 334 V HN 0.158 nan 8.190 nan 0.000 0.453 335 R N 2.226 122.780 120.500 0.089 0.000 2.075 335 R HA 0.028 4.368 4.340 -0.000 0.000 0.226 335 R C 0.586 176.937 176.300 0.086 0.000 1.114 335 R CA 0.960 57.109 56.100 0.083 0.000 0.972 335 R CB 0.232 30.596 30.300 0.108 0.000 0.869 335 R HN 0.777 nan 8.270 nan 0.000 0.437 336 H N -1.171 117.911 119.070 0.020 0.000 3.046 336 H HA 0.356 4.912 4.556 -0.000 0.000 0.363 336 H C -1.811 173.472 175.328 -0.074 0.000 1.203 336 H CA -0.637 55.355 56.048 -0.093 0.000 1.169 336 H CB 1.970 31.623 29.762 -0.181 0.000 1.851 336 H HN -0.119 nan 8.280 nan 0.000 0.546 337 V N 5.013 124.954 119.914 0.046 0.000 2.638 337 V HA 0.283 4.403 4.120 -0.000 0.000 0.306 337 V C -1.145 175.015 176.094 0.111 0.000 1.052 337 V CA -0.627 61.764 62.300 0.151 0.000 0.885 337 V CB 1.616 33.473 31.823 0.056 0.000 0.999 337 V HN 0.573 nan 8.190 nan 0.000 0.424 338 Y N 4.765 125.330 120.300 0.442 0.000 2.331 338 Y HA 0.714 5.264 4.550 -0.000 0.000 0.338 338 Y C -0.597 175.554 175.900 0.419 0.000 0.976 338 Y CA -0.669 57.687 58.100 0.427 0.000 1.137 338 Y CB 1.357 40.049 38.460 0.387 0.000 1.172 338 Y HN 0.627 nan 8.280 nan 0.000 0.478 339 Y N 5.281 125.761 120.300 0.300 0.000 2.314 339 Y HA 0.274 4.824 4.550 -0.000 0.000 0.317 339 Y C -2.502 173.258 175.900 -0.233 0.000 1.234 339 Y CA -2.670 55.458 58.100 0.047 0.000 1.111 339 Y CB 2.053 40.532 38.460 0.032 0.000 1.283 339 Y HN 0.267 nan 8.280 nan 0.000 0.418 340 P HA -0.106 nan 4.420 nan 0.000 0.217 340 P C 1.399 178.096 177.300 -1.006 0.000 1.148 340 P CA 2.364 64.857 63.100 -1.011 0.000 0.828 340 P CB 0.270 31.579 31.700 -0.652 0.000 0.783 341 G N -1.028 106.922 108.800 -1.417 0.000 2.484 341 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.218 341 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.218 341 G C 0.544 175.118 174.900 -0.542 0.000 1.130 341 G CA 0.070 44.367 45.100 -1.340 0.000 0.784 341 G HN 0.217 nan 8.290 nan 0.000 0.543 342 L N 0.437 121.472 121.223 -0.314 0.000 2.417 342 L HA 0.150 4.490 4.340 -0.000 0.000 0.268 342 L C 1.541 177.997 176.870 -0.691 0.000 1.158 342 L CA -0.459 54.193 54.840 -0.315 0.000 0.819 342 L CB 1.049 43.060 42.059 -0.080 0.000 1.112 342 L HN 0.133 nan 8.230 nan 0.000 0.458 343 Q N 0.666 120.118 119.800 -0.580 0.000 2.436 343 Q HA -0.069 4.271 4.340 -0.000 0.000 0.209 343 Q C 1.639 177.535 176.000 -0.172 0.000 0.965 343 Q CA 1.047 56.552 55.803 -0.496 0.000 0.910 343 Q CB 0.204 28.827 28.738 -0.191 0.000 0.980 343 Q HN 0.790 nan 8.270 nan 0.000 0.491 344 S N -0.466 115.152 115.700 -0.138 0.000 2.593 344 S HA -0.012 4.458 4.470 -0.000 0.000 0.217 344 S C 0.607 175.221 174.600 0.023 0.000 0.966 344 S CA -0.164 57.998 58.200 -0.063 0.000 0.914 344 S CB -0.121 63.003 63.200 -0.127 0.000 0.776 344 S HN 0.333 nan 8.310 nan 0.000 0.523 345 H N 2.902 121.952 119.070 -0.033 0.000 2.646 345 H HA 0.183 4.739 4.556 -0.000 0.000 0.325 345 H C -1.909 173.485 175.328 0.110 0.000 1.075 345 H CA -1.611 54.470 56.048 0.054 0.000 1.421 345 H CB 1.315 31.090 29.762 0.022 0.000 1.461 345 H HN -0.067 nan 8.280 nan 0.000 0.525 346 P HA -0.210 nan 4.420 nan 0.000 0.217 346 P C 0.456 177.846 177.300 0.149 0.000 1.162 346 P CA 1.600 64.666 63.100 -0.056 0.000 0.901 346 P CB 0.280 31.874 31.700 -0.177 0.000 0.793 347 E N -1.983 118.327 120.200 0.184 0.000 2.423 347 E HA -0.002 4.348 4.350 -0.000 0.000 0.198 347 E C 1.109 177.721 176.600 0.020 0.000 1.038 347 E CA -0.175 56.237 56.400 0.020 0.000 1.011 347 E CB -0.979 28.724 29.700 0.005 0.000 1.118 347 E HN 0.410 nan 8.360 nan 0.000 0.451 348 H N 2.864 122.030 119.070 0.161 0.000 2.426 348 H HA -0.188 4.368 4.556 -0.000 0.000 0.298 348 H C 1.996 177.337 175.328 0.022 0.000 1.107 348 H CA 2.486 58.557 56.048 0.039 0.000 1.298 348 H CB -0.055 29.746 29.762 0.065 0.000 1.377 348 H HN 0.406 nan 8.280 nan 0.000 0.519 349 H N -1.072 117.949 119.070 -0.081 0.000 2.428 349 H HA -0.038 4.518 4.556 -0.000 0.000 0.296 349 H C 2.253 177.536 175.328 -0.075 0.000 1.062 349 H CA 1.348 57.316 56.048 -0.134 0.000 1.350 349 H CB -0.541 29.200 29.762 -0.036 0.000 1.403 349 H HN 0.457 nan 8.280 nan 0.000 0.533 350 I N 1.358 121.608 120.570 -0.533 0.000 2.277 350 I HA -0.105 4.065 4.170 -0.000 0.000 0.243 350 I C 3.044 179.088 176.117 -0.121 0.000 1.094 350 I CA 0.872 62.002 61.300 -0.283 0.000 1.393 350 I CB -0.390 37.425 38.000 -0.308 0.000 1.078 350 I HN 0.272 nan 8.210 nan 0.000 0.417 351 A N 0.749 123.511 122.820 -0.097 0.000 1.917 351 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 351 A C 2.359 180.026 177.584 0.138 0.000 1.182 351 A CA 1.861 53.924 52.037 0.043 0.000 0.633 351 A CB -0.579 18.458 19.000 0.062 0.000 0.819 351 A HN 0.299 nan 8.150 nan 0.000 0.448 352 K N -0.460 119.968 120.400 0.047 0.000 2.283 352 K HA -0.144 4.176 4.320 -0.000 0.000 0.202 352 K C 2.111 178.720 176.600 0.016 0.000 1.048 352 K CA 1.518 57.844 56.287 0.066 0.000 0.948 352 K CB -0.071 32.339 32.500 -0.149 0.000 0.742 352 K HN 0.611 nan 8.250 nan 0.000 0.458 353 K N 0.714 121.107 120.400 -0.012 0.000 2.166 353 K HA -0.108 4.212 4.320 -0.000 0.000 0.201 353 K C 1.668 178.260 176.600 -0.013 0.000 1.052 353 K CA 1.001 57.283 56.287 -0.008 0.000 0.969 353 K CB 0.208 32.706 32.500 -0.004 0.000 0.761 353 K HN 0.169 nan 8.250 nan 0.000 0.459 354 Q N -0.088 119.702 119.800 -0.017 0.000 2.247 354 Q HA 0.240 4.580 4.340 -0.000 0.000 0.211 354 Q C -0.006 175.969 176.000 -0.042 0.000 0.861 354 Q CA -0.235 55.554 55.803 -0.023 0.000 0.949 354 Q CB 0.461 29.189 28.738 -0.017 0.000 1.115 354 Q HN 0.152 nan 8.270 nan 0.000 0.507 355 M N 1.066 120.628 119.600 -0.063 0.000 2.465 355 M HA 0.284 4.764 4.480 -0.000 0.000 0.316 355 M C 0.210 176.357 176.300 -0.256 0.000 1.121 355 M CA -0.441 54.768 55.300 -0.151 0.000 0.934 355 M CB 2.348 34.847 32.600 -0.169 0.000 1.692 355 M HN 0.124 nan 8.290 nan 0.000 0.444 356 T N -1.892 112.497 114.554 -0.275 0.000 3.022 356 T HA 0.387 4.737 4.350 -0.000 0.000 0.250 356 T C 0.537 174.981 174.700 -0.426 0.000 1.060 356 T CA 0.330 62.268 62.100 -0.270 0.000 1.013 356 T CB 0.209 68.985 68.868 -0.153 0.000 0.982 356 T HN 0.810 nan 8.240 nan 0.000 0.508 357 G N -0.317 108.138 108.800 -0.575 0.000 2.766 357 G HA2 0.566 4.526 3.960 -0.000 0.000 0.288 357 G HA3 0.566 4.526 3.960 -0.000 0.000 0.288 357 G C -1.070 173.291 174.900 -0.898 0.000 1.408 357 G CA -0.910 43.815 45.100 -0.625 0.000 0.852 357 G HN 0.101 nan 8.290 nan 0.000 0.487 358 F N 0.506 120.438 119.950 -0.031 0.000 2.775 358 F HA 0.529 5.056 4.527 -0.000 0.000 0.313 358 F C 1.206 176.953 175.800 -0.089 0.000 1.121 358 F CA -0.185 57.709 58.000 -0.177 0.000 1.206 358 F CB 0.740 39.473 39.000 -0.445 0.000 1.052 358 F HN 1.092 nan 8.300 nan 0.000 0.524 359 G N 0.448 109.314 108.800 0.111 0.000 2.795 359 G HA2 0.038 3.998 3.960 -0.000 0.000 0.664 359 G HA3 0.038 3.998 3.960 -0.000 0.000 0.664 359 G C 0.754 175.866 174.900 0.352 0.000 1.381 359 G CA -0.445 44.738 45.100 0.140 0.000 0.853 359 G HN 0.631 nan 8.290 nan 0.000 0.545 360 G N -0.524 108.534 108.800 0.430 0.000 3.277 360 G HA2 0.680 4.640 3.960 -0.000 0.000 0.243 360 G HA3 0.680 4.640 3.960 -0.000 0.000 0.243 360 G C 0.612 175.901 174.900 0.649 0.000 1.107 360 G CA 1.282 46.707 45.100 0.543 0.000 0.771 360 G HN 1.906 nan 8.290 nan 0.000 0.544 361 A N 0.275 123.463 122.820 0.614 0.000 2.290 361 A HA 0.728 5.048 4.320 -0.000 0.000 0.310 361 A C -0.965 176.906 177.584 0.478 0.000 1.202 361 A CA -0.384 51.934 52.037 0.468 0.000 0.837 361 A CB 1.647 20.856 19.000 0.349 0.000 1.139 361 A HN 0.298 nan 8.150 nan 0.000 0.509 362 V N 2.486 122.669 119.914 0.448 0.000 2.569 362 V HA 0.407 4.527 4.120 -0.000 0.000 0.301 362 V C -0.073 176.301 176.094 0.468 0.000 1.044 362 V CA -0.448 62.142 62.300 0.483 0.000 0.874 362 V CB 1.902 34.016 31.823 0.486 0.000 1.002 362 V HN 0.922 nan 8.190 nan 0.000 0.424 363 S N 5.138 121.103 115.700 0.441 0.000 2.565 363 S HA 0.947 5.417 4.470 -0.000 0.000 0.290 363 S C -0.740 174.270 174.600 0.684 0.000 1.150 363 S CA -0.467 57.960 58.200 0.379 0.000 1.058 363 S CB 1.337 64.626 63.200 0.148 0.000 1.032 363 S HN 0.732 nan 8.310 nan 0.000 0.510 364 F N -1.008 119.179 119.950 0.394 0.000 2.703 364 F HA 0.582 5.109 4.527 -0.000 0.000 0.308 364 F C -1.225 174.755 175.800 0.300 0.000 1.126 364 F CA -1.118 57.099 58.000 0.361 0.000 0.959 364 F CB 0.935 40.055 39.000 0.199 0.000 1.297 364 F HN 0.406 nan 8.300 nan 0.000 0.441 365 E N 2.174 122.631 120.200 0.429 0.000 2.156 365 E HA 0.551 4.901 4.350 -0.000 0.000 0.279 365 E C -0.973 175.774 176.600 0.246 0.000 0.965 365 E CA -1.155 55.406 56.400 0.268 0.000 0.789 365 E CB 2.764 32.630 29.700 0.277 0.000 1.098 365 E HN 0.481 nan 8.360 nan 0.000 0.397 366 V N 2.177 122.184 119.914 0.156 0.000 2.834 366 V HA -0.024 4.096 4.120 -0.000 0.000 0.301 366 V C 0.429 176.569 176.094 0.077 0.000 1.066 366 V CA -0.267 62.090 62.300 0.094 0.000 1.052 366 V CB 1.356 33.196 31.823 0.027 0.000 1.021 366 V HN 0.696 nan 8.190 nan 0.000 0.480 367 D N 2.530 122.959 120.400 0.049 0.000 2.551 367 D HA 0.452 5.092 4.640 -0.000 0.000 0.223 367 D C 0.285 176.615 176.300 0.049 0.000 1.144 367 D CA 0.916 54.947 54.000 0.052 0.000 1.025 367 D CB -0.187 40.639 40.800 0.045 0.000 1.085 367 D HN 0.752 nan 8.370 nan 0.000 0.506 368 G N 1.714 110.549 108.800 0.058 0.000 2.510 368 G HA2 0.295 4.255 3.960 -0.000 0.000 0.277 368 G HA3 0.295 4.255 3.960 -0.000 0.000 0.277 368 G C -1.342 173.597 174.900 0.065 0.000 1.223 368 G CA -0.468 44.668 45.100 0.059 0.000 0.887 368 G HN 0.338 nan 8.290 nan 0.000 0.485 369 D N -0.840 119.601 120.400 0.069 0.000 2.585 369 D HA 0.358 4.998 4.640 -0.000 0.000 0.254 369 D C 1.506 177.855 176.300 0.083 0.000 1.067 369 D CA -0.822 53.222 54.000 0.073 0.000 1.090 369 D CB 0.971 41.811 40.800 0.067 0.000 1.408 369 D HN 0.386 nan 8.370 nan 0.000 0.554 370 L N -0.224 121.056 121.223 0.094 0.000 2.034 370 L HA -0.192 4.148 4.340 -0.000 0.000 0.217 370 L C 1.926 178.843 176.870 0.079 0.000 1.077 370 L CA 1.643 56.545 54.840 0.104 0.000 0.769 370 L CB -0.645 41.506 42.059 0.155 0.000 0.890 370 L HN 0.447 nan 8.230 nan 0.000 0.435 371 L N -0.678 120.591 121.223 0.076 0.000 2.027 371 L HA -0.191 4.149 4.340 -0.000 0.000 0.206 371 L C 2.558 179.467 176.870 0.064 0.000 1.074 371 L CA 1.971 56.848 54.840 0.061 0.000 0.745 371 L CB -1.291 40.803 42.059 0.059 0.000 0.898 371 L HN 0.318 nan 8.230 nan 0.000 0.433 372 T N -0.814 113.784 114.554 0.074 0.000 2.701 372 T HA -0.153 4.197 4.350 -0.000 0.000 0.263 372 T C 1.828 176.600 174.700 0.120 0.000 1.040 372 T CA 1.899 64.051 62.100 0.086 0.000 1.147 372 T CB -0.077 68.837 68.868 0.077 0.000 0.865 372 T HN 0.325 nan 8.240 nan 0.000 0.426 373 T N 2.080 116.705 114.554 0.119 0.000 2.685 373 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 373 T C 2.251 177.059 174.700 0.180 0.000 1.034 373 T CA 1.399 63.597 62.100 0.163 0.000 1.149 373 T CB -0.600 68.339 68.868 0.118 0.000 0.860 373 T HN 0.435 nan 8.240 nan 0.000 0.449 374 A N 1.396 124.272 122.820 0.093 0.000 1.902 374 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 374 A C 2.226 179.839 177.584 0.047 0.000 1.181 374 A CA 1.884 53.944 52.037 0.038 0.000 0.623 374 A CB -0.580 18.418 19.000 -0.004 0.000 0.818 374 A HN 0.448 nan 8.150 nan 0.000 0.443 375 K N -1.419 119.028 120.400 0.079 0.000 2.160 375 K HA -0.211 4.109 4.320 -0.000 0.000 0.206 375 K C 1.758 178.431 176.600 0.121 0.000 1.047 375 K CA 1.840 58.175 56.287 0.081 0.000 0.930 375 K CB -0.327 32.228 32.500 0.092 0.000 0.720 375 K HN 0.507 nan 8.250 nan 0.000 0.450 376 F N 1.119 121.090 119.950 0.035 0.000 2.113 376 F HA -0.163 4.364 4.527 -0.000 0.000 0.297 376 F C 1.888 177.721 175.800 0.056 0.000 1.103 376 F CA 1.500 59.533 58.000 0.055 0.000 1.248 376 F CB -0.666 38.384 39.000 0.083 0.000 0.999 376 F HN -0.107 nan 8.300 nan 0.000 0.475 377 V N -1.053 118.652 119.914 -0.350 0.000 2.667 377 V HA -0.147 3.973 4.120 -0.000 0.000 0.252 377 V C 1.806 177.732 176.094 -0.281 0.000 1.065 377 V CA 2.297 64.316 62.300 -0.467 0.000 1.083 377 V CB -0.891 30.784 31.823 -0.247 0.000 0.692 377 V HN 0.204 nan 8.190 nan 0.000 0.468 378 D N 1.272 121.578 120.400 -0.156 0.000 2.224 378 D HA 0.061 4.701 4.640 -0.000 0.000 0.205 378 D C 2.183 178.426 176.300 -0.095 0.000 0.965 378 D CA 1.642 55.580 54.000 -0.103 0.000 0.852 378 D CB -0.133 40.635 40.800 -0.053 0.000 0.947 378 D HN 0.625 nan 8.370 nan 0.000 0.494 379 A N 0.162 122.924 122.820 -0.097 0.000 2.067 379 A HA 0.059 4.379 4.320 -0.000 0.000 0.217 379 A C 1.177 178.713 177.584 -0.080 0.000 1.156 379 A CA 0.107 52.112 52.037 -0.053 0.000 0.683 379 A CB -0.371 18.640 19.000 0.019 0.000 0.808 379 A HN 0.158 nan 8.150 nan 0.000 0.455 380 L N -0.303 120.819 121.223 -0.167 0.000 2.483 380 L HA 0.058 4.398 4.340 -0.000 0.000 0.275 380 L C 1.294 178.105 176.870 -0.099 0.000 1.220 380 L CA 0.149 54.911 54.840 -0.129 0.000 0.833 380 L CB 0.375 42.320 42.059 -0.190 0.000 1.102 380 L HN 0.242 nan 8.230 nan 0.000 0.490 381 K N 1.648 122.007 120.400 -0.068 0.000 2.511 381 K HA 0.265 4.585 4.320 -0.000 0.000 0.209 381 K C 1.467 177.993 176.600 -0.122 0.000 1.301 381 K CA 0.183 56.419 56.287 -0.085 0.000 0.967 381 K CB 0.773 33.245 32.500 -0.046 0.000 1.109 381 K HN 0.500 nan 8.250 nan 0.000 0.561 382 I N 2.535 123.054 120.570 -0.085 0.000 2.385 382 I HA 0.003 4.173 4.170 -0.000 0.000 0.244 382 I C -1.451 174.540 176.117 -0.210 0.000 1.089 382 I CA -0.172 61.067 61.300 -0.102 0.000 1.410 382 I CB -0.812 37.200 38.000 0.020 0.000 1.117 382 I HN -0.018 nan 8.210 nan 0.000 0.429 383 P HA 0.034 nan 4.420 nan 0.000 0.274 383 P C -1.365 175.750 177.300 -0.309 0.000 1.231 383 P CA 0.316 63.272 63.100 -0.241 0.000 0.790 383 P CB 0.422 31.900 31.700 -0.370 0.000 0.951 384 Y N 0.158 120.363 120.300 -0.159 0.000 2.320 384 Y HA 0.325 4.875 4.550 -0.000 0.000 0.324 384 Y C 1.076 176.873 175.900 -0.172 0.000 1.190 384 Y CA -0.408 57.611 58.100 -0.135 0.000 1.215 384 Y CB 0.771 39.167 38.460 -0.106 0.000 1.221 384 Y HN 0.123 nan 8.280 nan 0.000 0.486 385 I N 3.700 124.279 120.570 0.016 0.000 2.256 385 I HA 0.500 4.670 4.170 -0.000 0.000 0.294 385 I C 0.067 176.161 176.117 -0.039 0.000 1.127 385 I CA 0.102 61.364 61.300 -0.062 0.000 1.247 385 I CB -0.532 37.419 38.000 -0.081 0.000 1.460 385 I HN 0.633 nan 8.210 nan 0.000 0.511 386 A N 7.828 130.617 122.820 -0.052 0.000 2.581 386 A HA 0.892 5.212 4.320 -0.000 0.000 0.290 386 A C -2.851 174.703 177.584 -0.050 0.000 1.119 386 A CA -1.111 50.894 52.037 -0.054 0.000 0.670 386 A CB 1.359 20.320 19.000 -0.065 0.000 1.280 386 A HN 0.301 nan 8.150 nan 0.000 0.425 387 P HA 0.567 nan 4.420 nan 0.000 0.312 387 P C 0.325 177.611 177.300 -0.024 0.000 1.308 387 P CA 0.601 63.695 63.100 -0.010 0.000 0.743 387 P CB 0.652 32.346 31.700 -0.009 0.000 1.364 388 S N -2.290 113.407 115.700 -0.004 0.000 3.849 388 S HA 0.004 4.474 4.470 -0.000 0.000 0.654 388 S C -0.931 173.650 174.600 -0.032 0.000 1.808 388 S CA 0.607 58.712 58.200 -0.159 0.000 1.951 388 S CB -1.541 61.513 63.200 -0.244 0.000 0.330 388 S HN 0.698 nan 8.310 nan 0.000 1.627 389 F N -2.709 117.097 119.950 -0.239 0.000 2.829 389 F HA 0.626 5.153 4.527 -0.000 0.000 0.319 389 F C 0.780 176.261 175.800 -0.533 0.000 1.153 389 F CA 0.009 57.838 58.000 -0.285 0.000 0.912 389 F CB 0.715 39.598 39.000 -0.194 0.000 1.292 389 F HN 1.827 nan 8.300 nan 0.000 0.447 390 G N -0.457 108.106 108.800 -0.395 0.000 2.179 390 G HA2 0.239 4.199 3.960 -0.000 0.000 0.220 390 G HA3 0.239 4.199 3.960 -0.000 0.000 0.220 390 G C 0.272 174.946 174.900 -0.377 0.000 0.990 390 G CA -0.041 44.468 45.100 -0.986 0.000 0.646 390 G HN 1.754 nan 8.290 nan 0.000 0.517 391 G N -1.308 107.360 108.800 -0.221 0.000 2.502 391 G HA2 0.447 4.407 3.960 -0.000 0.000 0.305 391 G HA3 0.447 4.407 3.960 -0.000 0.000 0.305 391 G C 1.286 176.142 174.900 -0.074 0.000 1.190 391 G CA 0.371 45.382 45.100 -0.149 0.000 0.933 391 G HN 0.657 nan 8.290 nan 0.000 0.503 392 C N -0.514 118.707 119.300 -0.131 0.000 2.410 392 C HA 0.013 4.473 4.460 -0.000 0.000 0.281 392 C C 1.205 176.208 174.990 0.023 0.000 1.318 392 C CA 0.483 59.460 59.018 -0.068 0.000 1.776 392 C CB -1.128 26.527 27.740 -0.142 0.000 1.942 392 C HN 0.638 nan 8.230 nan 0.000 0.508 393 E N 0.894 121.114 120.200 0.033 0.000 2.249 393 E HA 0.308 4.658 4.350 -0.000 0.000 0.280 393 E C 0.003 176.663 176.600 0.101 0.000 1.016 393 E CA 0.113 56.577 56.400 0.108 0.000 0.830 393 E CB 0.711 30.518 29.700 0.179 0.000 1.081 393 E HN 0.190 nan 8.360 nan 0.000 0.395 394 S N 2.180 117.943 115.700 0.106 0.000 2.580 394 S HA 0.407 4.877 4.470 -0.000 0.000 0.274 394 S C 0.100 174.659 174.600 -0.068 0.000 1.329 394 S CA -0.329 57.902 58.200 0.053 0.000 1.036 394 S CB 0.240 63.519 63.200 0.131 0.000 0.919 394 S HN 0.320 nan 8.310 nan 0.000 0.515 395 I N 1.854 122.283 120.570 -0.235 0.000 2.865 395 I HA 0.569 4.739 4.170 -0.000 0.000 0.302 395 I C -0.857 174.920 176.117 -0.568 0.000 1.140 395 I CA -0.983 60.154 61.300 -0.272 0.000 1.021 395 I CB 2.152 40.087 38.000 -0.108 0.000 1.233 395 I HN 0.331 nan 8.210 nan 0.000 0.427 396 V N 0.786 120.424 119.914 -0.459 0.000 3.130 396 V HA 0.838 4.958 4.120 -0.000 0.000 0.310 396 V C -1.361 174.590 176.094 -0.238 0.000 1.158 396 V CA -0.573 61.446 62.300 -0.469 0.000 1.029 396 V CB 2.329 33.842 31.823 -0.517 0.000 1.057 396 V HN 0.933 nan 8.190 nan 0.000 0.436 397 D N 0.510 120.800 120.400 -0.183 0.000 2.912 397 D HA 0.120 4.760 4.640 -0.000 0.000 0.263 397 D C -1.584 174.661 176.300 -0.091 0.000 1.152 397 D CA -0.542 53.389 54.000 -0.116 0.000 0.728 397 D CB 1.923 42.677 40.800 -0.077 0.000 1.337 397 D HN 0.586 nan 8.370 nan 0.000 0.435 398 Q N 1.169 120.929 119.800 -0.067 0.000 2.509 398 Q HA 0.337 4.677 4.340 -0.000 0.000 0.236 398 Q C -1.788 174.219 176.000 0.012 0.000 1.073 398 Q CA -1.876 53.904 55.803 -0.038 0.000 0.867 398 Q CB 1.761 30.478 28.738 -0.035 0.000 1.181 398 Q HN 0.195 nan 8.270 nan 0.000 0.526 399 P HA -0.339 nan 4.420 nan 0.000 0.219 399 P C 0.859 178.320 177.300 0.267 0.000 1.153 399 P CA 1.823 65.001 63.100 0.130 0.000 0.865 399 P CB 0.301 32.037 31.700 0.060 0.000 0.788 400 A N -0.968 121.960 122.820 0.180 0.000 1.865 400 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 400 A C 2.232 180.049 177.584 0.389 0.000 1.191 400 A CA 1.970 54.166 52.037 0.265 0.000 0.623 400 A CB -1.528 17.597 19.000 0.209 0.000 0.826 400 A HN 0.152 nan 8.150 nan 0.000 0.444 401 I N -1.547 119.139 120.570 0.195 0.000 2.235 401 I HA -0.185 3.985 4.170 -0.000 0.000 0.241 401 I C 2.753 178.879 176.117 0.015 0.000 1.085 401 I CA 0.929 62.219 61.300 -0.016 0.000 1.378 401 I CB -0.363 37.416 38.000 -0.369 0.000 1.076 401 I HN 0.248 nan 8.210 nan 0.000 0.415 402 M N 0.628 120.231 119.600 0.005 0.000 2.080 402 M HA -0.157 4.323 4.480 -0.000 0.000 0.260 402 M C 1.917 178.225 176.300 0.013 0.000 1.068 402 M CA 2.009 57.306 55.300 -0.005 0.000 1.109 402 M CB -0.709 31.886 32.600 -0.008 0.000 1.342 402 M HN 0.228 nan 8.290 nan 0.000 0.405 403 S N -2.730 112.991 115.700 0.036 0.000 2.666 403 S HA 0.172 4.642 4.470 -0.000 0.000 0.239 403 S C 0.299 174.647 174.600 -0.421 0.000 1.031 403 S CA -0.444 57.644 58.200 -0.187 0.000 1.015 403 S CB 0.159 63.178 63.200 -0.300 0.000 0.981 403 S HN 0.426 nan 8.310 nan 0.000 0.547 404 Y N -0.912 119.458 120.300 0.117 0.000 2.779 404 Y HA 0.352 4.902 4.550 -0.000 0.000 0.251 404 Y C 0.936 176.948 175.900 0.187 0.000 1.145 404 Y CA -1.291 56.881 58.100 0.119 0.000 1.201 404 Y CB -0.004 38.513 38.460 0.095 0.000 1.281 404 Y HN 0.367 nan 8.280 nan 0.000 0.563 405 W N 2.666 124.020 121.300 0.089 0.000 2.465 405 W HA -0.168 4.492 4.660 -0.000 0.000 0.268 405 W C 1.217 177.762 176.519 0.044 0.000 1.242 405 W CA 1.877 59.258 57.345 0.060 0.000 1.248 405 W CB 0.282 29.761 29.460 0.031 0.000 1.118 405 W HN 0.368 nan 8.180 nan 0.000 0.587 406 D N 0.525 120.980 120.400 0.092 0.000 2.312 406 D HA -0.106 4.534 4.640 -0.000 0.000 0.211 406 D C 0.797 177.064 176.300 -0.054 0.000 0.964 406 D CA 0.696 54.693 54.000 -0.005 0.000 0.877 406 D CB -0.583 40.230 40.800 0.023 0.000 0.924 406 D HN 0.141 nan 8.370 nan 0.000 0.515 407 L N 1.248 122.456 121.223 -0.025 0.000 2.375 407 L HA 0.234 4.574 4.340 -0.000 0.000 0.268 407 L C 0.793 177.595 176.870 -0.114 0.000 1.058 407 L CA -0.991 53.835 54.840 -0.025 0.000 0.803 407 L CB 1.606 43.712 42.059 0.077 0.000 1.212 407 L HN -0.067 nan 8.230 nan 0.000 0.451 408 S N -0.229 115.414 115.700 -0.095 0.000 2.580 408 S HA 0.036 4.506 4.470 -0.000 0.000 0.274 408 S C 0.678 175.219 174.600 -0.100 0.000 1.329 408 S CA -0.552 57.574 58.200 -0.124 0.000 1.036 408 S CB 1.386 64.534 63.200 -0.087 0.000 0.919 408 S HN 0.735 nan 8.310 nan 0.000 0.515 409 Q N 2.295 122.025 119.800 -0.116 0.000 2.197 409 Q HA -0.239 4.101 4.340 -0.000 0.000 0.211 409 Q C 1.804 177.778 176.000 -0.044 0.000 0.993 409 Q CA 2.485 58.246 55.803 -0.069 0.000 0.883 409 Q CB -0.595 28.110 28.738 -0.055 0.000 0.916 409 Q HN 0.918 nan 8.270 nan 0.000 0.418 410 S N 0.062 115.733 115.700 -0.048 0.000 2.387 410 S HA -0.098 4.372 4.470 -0.000 0.000 0.226 410 S C 1.331 175.901 174.600 -0.049 0.000 1.026 410 S CA 1.015 59.188 58.200 -0.044 0.000 0.972 410 S CB -0.195 62.978 63.200 -0.044 0.000 0.814 410 S HN 0.403 nan 8.310 nan 0.000 0.477 411 D N 1.188 121.562 120.400 -0.043 0.000 2.269 411 D HA 0.074 4.714 4.640 -0.000 0.000 0.208 411 D C 2.141 178.435 176.300 -0.011 0.000 0.963 411 D CA 0.524 54.504 54.000 -0.032 0.000 0.864 411 D CB -0.102 40.690 40.800 -0.012 0.000 0.936 411 D HN 0.341 nan 8.370 nan 0.000 0.505 412 R N 0.399 120.893 120.500 -0.010 0.000 2.057 412 R HA 0.061 4.401 4.340 -0.000 0.000 0.229 412 R C 2.207 178.483 176.300 -0.039 0.000 1.136 412 R CA 1.033 57.124 56.100 -0.014 0.000 0.952 412 R CB -0.287 30.011 30.300 -0.003 0.000 0.848 412 R HN 0.044 nan 8.270 nan 0.000 0.430 413 A N 1.501 124.301 122.820 -0.032 0.000 2.024 413 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 413 A C 1.964 179.517 177.584 -0.052 0.000 1.164 413 A CA 1.364 53.384 52.037 -0.029 0.000 0.643 413 A CB -0.408 18.577 19.000 -0.026 0.000 0.806 413 A HN 0.228 nan 8.150 nan 0.000 0.451 414 K N -2.374 117.971 120.400 -0.092 0.000 2.442 414 K HA -0.165 4.155 4.320 -0.000 0.000 0.200 414 K C -0.456 175.951 176.600 -0.323 0.000 1.045 414 K CA 1.047 57.208 56.287 -0.210 0.000 0.937 414 K CB -0.150 32.206 32.500 -0.240 0.000 0.757 414 K HN 0.527 nan 8.250 nan 0.000 0.474 415 Y N -0.676 119.602 120.300 -0.037 0.000 2.685 415 Y HA 0.220 4.770 4.550 -0.000 0.000 0.284 415 Y C 0.732 176.620 175.900 -0.020 0.000 0.944 415 Y CA -0.412 57.672 58.100 -0.027 0.000 1.107 415 Y CB 0.905 39.357 38.460 -0.014 0.000 1.188 415 Y HN 0.177 nan 8.280 nan 0.000 0.635 416 G N 0.319 109.196 108.800 0.129 0.000 2.353 416 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.258 416 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.258 416 G C 0.303 175.326 174.900 0.204 0.000 1.013 416 G CA 0.428 45.591 45.100 0.105 0.000 0.622 416 G HN 0.232 nan 8.290 nan 0.000 0.535 417 I N 2.225 122.824 120.570 0.047 0.000 2.581 417 I HA 0.288 4.458 4.170 -0.000 0.000 0.285 417 I C 0.833 176.948 176.117 -0.003 0.000 1.129 417 I CA 0.472 61.728 61.300 -0.074 0.000 1.397 417 I CB 0.085 37.811 38.000 -0.457 0.000 1.399 417 I HN 0.125 nan 8.210 nan 0.000 0.537 418 M N 4.925 124.559 119.600 0.058 0.000 2.644 418 M HA 0.276 4.756 4.480 -0.000 0.000 0.316 418 M C 0.674 177.021 176.300 0.077 0.000 1.200 418 M CA -0.617 54.724 55.300 0.069 0.000 0.944 418 M CB 1.496 34.151 32.600 0.092 0.000 1.691 418 M HN 0.315 nan 8.290 nan 0.000 0.471 419 D N 0.472 120.927 120.400 0.092 0.000 2.378 419 D HA -0.039 4.601 4.640 -0.000 0.000 0.222 419 D C 1.204 177.558 176.300 0.090 0.000 0.980 419 D CA 0.950 55.018 54.000 0.113 0.000 0.907 419 D CB -0.104 40.773 40.800 0.130 0.000 0.899 419 D HN 0.591 nan 8.370 nan 0.000 0.527 420 N N -0.423 118.329 118.700 0.086 0.000 2.305 420 N HA -0.013 4.727 4.740 -0.000 0.000 0.179 420 N C 0.380 175.929 175.510 0.065 0.000 1.019 420 N CA -0.368 52.734 53.050 0.086 0.000 0.869 420 N CB 0.325 38.875 38.487 0.105 0.000 1.000 420 N HN 0.019 nan 8.380 nan 0.000 0.431 421 L N 2.152 123.416 121.223 0.067 0.000 2.593 421 L HA -0.004 4.336 4.340 -0.000 0.000 0.287 421 L C -0.735 176.083 176.870 -0.087 0.000 1.243 421 L CA 0.806 55.656 54.840 0.016 0.000 0.890 421 L CB 0.476 42.533 42.059 -0.003 0.000 1.134 421 L HN -0.209 nan 8.230 nan 0.000 0.502 422 V N 6.320 126.093 119.914 -0.235 0.000 2.623 422 V HA 0.491 4.611 4.120 -0.000 0.000 0.304 422 V C -0.214 175.668 176.094 -0.353 0.000 1.054 422 V CA -0.826 61.274 62.300 -0.334 0.000 0.882 422 V CB 1.864 33.370 31.823 -0.528 0.000 1.002 422 V HN 0.723 nan 8.190 nan 0.000 0.424 423 R N 3.711 124.102 120.500 -0.182 0.000 2.246 423 R HA 0.436 4.776 4.340 -0.000 0.000 0.332 423 R C -1.804 174.477 176.300 -0.032 0.000 0.974 423 R CA -0.450 55.601 56.100 -0.082 0.000 0.837 423 R CB 1.033 31.288 30.300 -0.075 0.000 1.145 423 R HN 0.562 nan 8.270 nan 0.000 0.467 424 F N 2.422 122.340 119.950 -0.054 0.000 2.404 424 F HA 0.216 4.743 4.527 -0.000 0.000 0.354 424 F C 0.116 175.793 175.800 -0.205 0.000 1.122 424 F CA -0.245 57.662 58.000 -0.156 0.000 1.080 424 F CB 1.680 40.569 39.000 -0.185 0.000 1.131 424 F HN 0.322 nan 8.300 nan 0.000 0.471 425 S N 7.151 122.780 115.700 -0.118 0.000 2.466 425 S HA 0.413 4.883 4.470 -0.000 0.000 0.313 425 S C -0.596 174.083 174.600 0.131 0.000 1.078 425 S CA -0.515 57.738 58.200 0.088 0.000 1.115 425 S CB -0.623 62.633 63.200 0.094 0.000 1.006 425 S HN 0.387 nan 8.310 nan 0.000 0.487 426 F N 3.658 123.889 119.950 0.469 0.000 2.543 426 F HA 0.365 4.892 4.527 -0.000 0.000 0.375 426 F C 1.608 177.558 175.800 0.250 0.000 1.075 426 F CA 0.599 58.834 58.000 0.392 0.000 1.225 426 F CB 0.376 39.499 39.000 0.206 0.000 1.099 426 F HN 0.687 nan 8.300 nan 0.000 0.561 427 G N 1.676 110.695 108.800 0.364 0.000 2.803 427 G HA2 0.217 4.177 3.960 -0.000 0.000 0.177 427 G HA3 0.217 4.177 3.960 -0.000 0.000 0.177 427 G C 0.351 175.373 174.900 0.204 0.000 1.629 427 G CA -0.251 44.983 45.100 0.223 0.000 1.077 427 G HN 0.479 nan 8.290 nan 0.000 0.556 428 V N 0.125 120.121 119.914 0.136 0.000 3.432 428 V HA 0.219 4.339 4.120 -0.000 0.000 0.298 428 V C 0.382 176.533 176.094 0.096 0.000 1.464 428 V CA 0.127 62.488 62.300 0.102 0.000 1.046 428 V CB -0.081 31.776 31.823 0.056 0.000 0.887 428 V HN 0.575 nan 8.190 nan 0.000 0.441 429 E N 0.715 120.984 120.200 0.115 0.000 2.428 429 E HA 0.060 4.410 4.350 -0.000 0.000 0.257 429 E C -0.094 176.575 176.600 0.115 0.000 1.197 429 E CA 0.130 56.594 56.400 0.107 0.000 0.974 429 E CB 0.305 30.076 29.700 0.118 0.000 0.976 429 E HN 0.285 nan 8.360 nan 0.000 0.463 430 D N 0.258 120.722 120.400 0.108 0.000 2.458 430 D HA -0.057 4.583 4.640 -0.000 0.000 0.243 430 D C 0.264 176.681 176.300 0.194 0.000 1.146 430 D CA 0.058 54.133 54.000 0.125 0.000 0.877 430 D CB 0.316 41.170 40.800 0.091 0.000 1.176 430 D HN 0.308 nan 8.370 nan 0.000 0.461 431 F N 3.509 123.462 119.950 0.005 0.000 2.043 431 F HA -0.289 4.238 4.527 -0.000 0.000 0.297 431 F C 1.672 177.464 175.800 -0.014 0.000 1.118 431 F CA 1.768 59.754 58.000 -0.023 0.000 1.202 431 F CB -0.462 38.505 39.000 -0.055 0.000 0.965 431 F HN 0.445 nan 8.300 nan 0.000 0.482 432 D N 0.381 120.927 120.400 0.243 0.000 2.116 432 D HA -0.207 4.433 4.640 -0.000 0.000 0.193 432 D C 2.005 178.388 176.300 0.138 0.000 0.998 432 D CA 1.762 55.808 54.000 0.076 0.000 0.836 432 D CB -0.622 40.156 40.800 -0.036 0.000 0.951 432 D HN 0.354 nan 8.370 nan 0.000 0.449 433 D N 0.212 120.690 120.400 0.130 0.000 2.104 433 D HA -0.098 4.542 4.640 -0.000 0.000 0.194 433 D C 2.444 178.827 176.300 0.138 0.000 0.994 433 D CA 0.442 54.508 54.000 0.110 0.000 0.830 433 D CB -0.324 40.532 40.800 0.093 0.000 0.959 433 D HN 0.218 nan 8.370 nan 0.000 0.452 434 L N 0.641 121.973 121.223 0.181 0.000 1.994 434 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 434 L C 2.546 179.519 176.870 0.171 0.000 1.071 434 L CA 1.213 56.166 54.840 0.190 0.000 0.745 434 L CB -0.380 41.801 42.059 0.204 0.000 0.892 434 L HN -0.008 nan 8.230 nan 0.000 0.431 435 K N 0.433 120.971 120.400 0.229 0.000 2.020 435 K HA -0.258 4.062 4.320 -0.000 0.000 0.212 435 K C 2.108 178.797 176.600 0.148 0.000 1.050 435 K CA 1.750 58.172 56.287 0.224 0.000 0.929 435 K CB -0.231 32.549 32.500 0.466 0.000 0.714 435 K HN 0.267 nan 8.250 nan 0.000 0.443 436 A N 1.208 124.107 122.820 0.132 0.000 1.940 436 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 436 A C 1.885 179.526 177.584 0.095 0.000 1.176 436 A CA 2.237 54.329 52.037 0.092 0.000 0.631 436 A CB -0.809 18.233 19.000 0.069 0.000 0.814 436 A HN 0.630 nan 8.150 nan 0.000 0.446 437 D N -0.078 120.386 120.400 0.106 0.000 2.084 437 D HA -0.107 4.533 4.640 -0.000 0.000 0.196 437 D C 1.788 178.167 176.300 0.133 0.000 0.985 437 D CA 1.416 55.479 54.000 0.105 0.000 0.826 437 D CB -0.269 40.597 40.800 0.110 0.000 0.978 437 D HN 0.468 nan 8.370 nan 0.000 0.456 438 I N 0.186 120.846 120.570 0.150 0.000 2.208 438 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 438 I C 2.491 178.724 176.117 0.193 0.000 1.097 438 I CA 0.662 62.085 61.300 0.205 0.000 1.363 438 I CB -0.261 37.794 38.000 0.091 0.000 1.051 438 I HN 0.121 nan 8.210 nan 0.000 0.413 439 L N 0.217 121.508 121.223 0.114 0.000 1.976 439 L HA -0.244 4.096 4.340 -0.000 0.000 0.209 439 L C 2.793 179.736 176.870 0.122 0.000 1.071 439 L CA 1.468 56.366 54.840 0.098 0.000 0.746 439 L CB -0.868 41.252 42.059 0.101 0.000 0.890 439 L HN 0.383 nan 8.230 nan 0.000 0.432 440 Q N 0.710 120.579 119.800 0.114 0.000 2.152 440 Q HA -0.262 4.078 4.340 -0.000 0.000 0.206 440 Q C 2.047 178.125 176.000 0.130 0.000 0.985 440 Q CA 2.223 58.088 55.803 0.103 0.000 0.863 440 Q CB -0.084 28.702 28.738 0.080 0.000 0.904 440 Q HN 0.512 nan 8.270 nan 0.000 0.422 441 A N 0.863 123.791 122.820 0.181 0.000 1.873 441 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 441 A C 2.274 180.085 177.584 0.377 0.000 1.186 441 A CA 1.161 53.352 52.037 0.258 0.000 0.616 441 A CB -0.723 18.431 19.000 0.256 0.000 0.823 441 A HN 0.404 nan 8.150 nan 0.000 0.442 442 L N -0.338 121.069 121.223 0.306 0.000 2.191 442 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 442 L C 1.961 178.880 176.870 0.082 0.000 1.103 442 L CA 1.123 55.987 54.840 0.039 0.000 0.769 442 L CB -0.396 41.460 42.059 -0.339 0.000 0.908 442 L HN 0.313 nan 8.230 nan 0.000 0.438 443 D N -0.476 119.997 120.400 0.122 0.000 2.084 443 D HA -0.156 4.484 4.640 -0.000 0.000 0.194 443 D C 2.294 178.653 176.300 0.099 0.000 0.990 443 D CA 1.632 55.699 54.000 0.112 0.000 0.826 443 D CB -0.102 40.757 40.800 0.098 0.000 0.971 443 D HN 0.199 nan 8.370 nan 0.000 0.453 444 S N 0.274 116.040 115.700 0.110 0.000 2.462 444 S HA -0.140 4.330 4.470 -0.000 0.000 0.243 444 S C 1.367 176.025 174.600 0.097 0.000 1.003 444 S CA 0.310 58.569 58.200 0.098 0.000 0.970 444 S CB -0.056 63.207 63.200 0.105 0.000 0.762 444 S HN 0.252 nan 8.310 nan 0.000 0.510 445 I N 0.000 120.634 120.570 0.106 0.000 2.984 445 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 445 I CA 0.000 61.353 61.300 0.089 0.000 1.566 445 I CB 0.000 38.043 38.000 0.072 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494