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_C 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 0.000 175.800 175.900 -0.166 0.000 1.272 50 Y CA 0.000 58.037 58.100 -0.104 0.000 1.940 50 Y CB 0.000 38.399 38.460 -0.101 0.000 1.050 51 A N 0.697 123.298 122.820 -0.366 0.000 2.337 51 A HA 0.584 4.904 4.320 -0.000 0.000 0.331 51 A C 0.884 178.141 177.584 -0.544 0.000 1.137 51 A CA 0.160 51.760 52.037 -0.728 0.000 0.807 51 A CB 0.973 19.180 19.000 -1.323 0.000 1.250 51 A HN 0.743 nan 8.150 nan 0.000 0.468 52 S N 0.322 115.729 115.700 -0.488 0.000 2.439 52 S HA -0.058 4.412 4.470 -0.000 0.000 0.224 52 S C 1.312 175.814 174.600 -0.164 0.000 1.029 52 S CA 1.323 59.395 58.200 -0.213 0.000 0.946 52 S CB -0.746 62.420 63.200 -0.056 0.000 0.797 52 S HN 1.055 nan 8.310 nan 0.000 0.504 53 F N 1.336 121.259 119.950 -0.045 0.000 2.802 53 F HA 0.490 5.016 4.527 -0.000 0.000 0.300 53 F C 0.383 176.167 175.800 -0.027 0.000 1.168 53 F CA -0.464 57.513 58.000 -0.039 0.000 1.433 53 F CB -0.487 38.480 39.000 -0.055 0.000 1.115 53 F HN 0.029 nan 8.300 nan 0.000 0.582 54 L N 2.393 123.407 121.223 -0.348 0.000 2.313 54 L HA 0.371 4.711 4.340 -0.000 0.000 0.273 54 L C 0.101 176.905 176.870 -0.109 0.000 1.028 54 L CA -0.267 54.469 54.840 -0.174 0.000 0.871 54 L CB 0.743 42.665 42.059 -0.228 0.000 1.242 54 L HN 0.114 nan 8.230 nan 0.000 0.434 55 N N 0.513 119.186 118.700 -0.044 0.000 2.205 55 N HA 0.037 4.777 4.740 -0.000 0.000 0.201 55 N C 0.207 175.703 175.510 -0.023 0.000 1.128 55 N CA 0.073 53.103 53.050 -0.033 0.000 0.867 55 N CB 1.372 39.850 38.487 -0.016 0.000 0.996 55 N HN 0.428 nan 8.380 nan 0.000 0.503 56 S N -0.020 115.667 115.700 -0.023 0.000 2.532 56 S HA 0.271 4.741 4.470 -0.000 0.000 0.301 56 S C 0.432 175.002 174.600 -0.050 0.000 1.083 56 S CA -0.570 57.615 58.200 -0.026 0.000 1.025 56 S CB 1.609 64.802 63.200 -0.011 0.000 1.056 56 S HN -0.101 nan 8.310 nan 0.000 0.494 57 D N 3.438 123.804 120.400 -0.056 0.000 2.144 57 D HA -0.007 4.633 4.640 -0.000 0.000 0.199 57 D C 1.967 178.173 176.300 -0.156 0.000 0.984 57 D CA 1.592 55.544 54.000 -0.080 0.000 0.834 57 D CB -0.714 40.052 40.800 -0.057 0.000 0.955 57 D HN 0.750 nan 8.370 nan 0.000 0.465 58 G N 0.407 109.074 108.800 -0.222 0.000 2.446 58 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 58 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 58 G C 1.858 176.450 174.900 -0.514 0.000 1.168 58 G CA 1.104 45.802 45.100 -0.670 0.000 0.771 58 G HN 0.247 nan 8.290 nan 0.000 0.551 59 S N -0.076 115.505 115.700 -0.199 0.000 2.383 59 S HA -0.076 4.394 4.470 -0.000 0.000 0.227 59 S C 2.470 177.084 174.600 0.022 0.000 1.026 59 S CA 1.021 59.209 58.200 -0.020 0.000 0.981 59 S CB -0.150 63.074 63.200 0.041 0.000 0.818 59 S HN 0.193 nan 8.310 nan 0.000 0.472 60 V N 2.141 122.025 119.914 -0.050 0.000 2.244 60 V HA -0.163 3.957 4.120 -0.000 0.000 0.244 60 V C 2.669 178.700 176.094 -0.106 0.000 1.042 60 V CA 1.658 63.927 62.300 -0.052 0.000 1.006 60 V CB -1.256 30.524 31.823 -0.072 0.000 0.641 60 V HN 0.537 nan 8.190 nan 0.000 0.446 61 A N -0.687 122.047 122.820 -0.144 0.000 2.139 61 A HA -0.194 4.126 4.320 -0.000 0.000 0.221 61 A C 2.105 179.604 177.584 -0.141 0.000 1.159 61 A CA 1.960 53.912 52.037 -0.142 0.000 0.662 61 A CB -0.558 18.364 19.000 -0.131 0.000 0.796 61 A HN 0.588 nan 8.150 nan 0.000 0.463 62 I N -2.881 117.600 120.570 -0.147 0.000 2.729 62 I HA -0.032 4.138 4.170 -0.000 0.000 0.256 62 I C 1.942 177.877 176.117 -0.303 0.000 1.115 62 I CA 0.935 62.106 61.300 -0.215 0.000 1.446 62 I CB -0.146 37.717 38.000 -0.227 0.000 1.176 62 I HN 0.347 nan 8.210 nan 0.000 0.446 63 H N 0.431 119.491 119.070 -0.018 0.000 2.648 63 H HA 0.380 4.936 4.556 -0.000 0.000 0.265 63 H C 0.904 176.195 175.328 -0.061 0.000 0.961 63 H CA 0.046 56.121 56.048 0.045 0.000 1.185 63 H CB 0.218 30.087 29.762 0.177 0.000 1.449 63 H HN 0.168 nan 8.280 nan 0.000 0.523 64 A N 1.150 123.850 122.820 -0.201 0.000 2.561 64 A HA 0.371 4.691 4.320 -0.000 0.000 0.251 64 A C 1.525 178.724 177.584 -0.643 0.000 1.062 64 A CA 0.877 52.417 52.037 -0.829 0.000 0.761 64 A CB -0.923 17.744 19.000 -0.555 0.000 0.986 64 A HN 0.719 nan 8.150 nan 0.000 0.510 65 G N 1.977 110.277 108.800 -0.833 0.000 2.136 65 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.242 65 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.242 65 G C 0.216 175.123 174.900 0.010 0.000 0.989 65 G CA 0.791 45.762 45.100 -0.214 0.000 0.682 65 G HN 0.844 nan 8.290 nan 0.000 0.522 66 E N -1.960 118.312 120.200 0.119 0.000 3.297 66 E HA 0.125 4.475 4.350 -0.000 0.000 0.232 66 E C 1.975 178.721 176.600 0.243 0.000 1.143 66 E CA -0.115 56.377 56.400 0.153 0.000 1.741 66 E CB -0.065 29.686 29.700 0.085 0.000 1.925 66 E HN 0.102 nan 8.360 nan 0.000 0.924 67 R N 1.849 122.563 120.500 0.356 0.000 2.117 67 R HA -0.053 4.287 4.340 -0.000 0.000 0.243 67 R C 1.992 178.443 176.300 0.251 0.000 1.143 67 R CA 1.523 57.833 56.100 0.350 0.000 0.968 67 R CB -0.428 30.128 30.300 0.427 0.000 0.863 67 R HN 0.175 nan 8.270 nan 0.000 0.444 68 L N -2.042 119.346 121.223 0.275 0.000 2.249 68 L HA 0.287 4.627 4.340 -0.000 0.000 0.207 68 L C 1.097 178.040 176.870 0.122 0.000 1.090 68 L CA 0.463 55.384 54.840 0.135 0.000 0.802 68 L CB 0.030 42.072 42.059 -0.028 0.000 0.947 68 L HN 0.393 nan 8.230 nan 0.000 0.453 69 G N -1.317 107.581 108.800 0.164 0.000 2.349 69 G HA2 0.348 4.308 3.960 -0.000 0.000 0.294 69 G HA3 0.348 4.308 3.960 -0.000 0.000 0.294 69 G C -0.456 174.519 174.900 0.125 0.000 1.380 69 G CA -0.586 44.586 45.100 0.118 0.000 0.811 69 G HN -0.138 nan 8.290 nan 0.000 0.519 70 R N -1.450 119.107 120.500 0.095 0.000 2.591 70 R HA 0.338 4.678 4.340 -0.000 0.000 0.288 70 R C 1.598 177.947 176.300 0.082 0.000 0.947 70 R CA 1.172 57.326 56.100 0.090 0.000 1.085 70 R CB 0.827 31.177 30.300 0.083 0.000 1.618 70 R HN 1.812 nan 8.270 nan 0.000 0.524 71 G N 1.261 110.101 108.800 0.066 0.000 2.320 71 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.242 71 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.242 71 G C 0.053 174.980 174.900 0.045 0.000 1.033 71 G CA 0.299 45.429 45.100 0.050 0.000 0.620 71 G HN 0.271 nan 8.290 nan 0.000 0.517 72 I N 2.966 123.572 120.570 0.060 0.000 2.503 72 I HA 0.454 4.624 4.170 -0.000 0.000 0.277 72 I C 0.778 176.924 176.117 0.048 0.000 1.078 72 I CA -0.536 60.797 61.300 0.055 0.000 1.184 72 I CB 0.624 38.668 38.000 0.073 0.000 1.353 72 I HN 0.018 nan 8.210 nan 0.000 0.490 73 V N 6.615 126.551 119.914 0.037 0.000 2.720 73 V HA 0.178 4.298 4.120 -0.000 0.000 0.307 73 V C 0.603 176.718 176.094 0.034 0.000 1.071 73 V CA 0.494 62.815 62.300 0.035 0.000 1.199 73 V CB 0.058 31.897 31.823 0.027 0.000 0.900 73 V HN 0.875 nan 8.190 nan 0.000 0.494 74 T N 0.180 114.756 114.554 0.036 0.000 2.907 74 T HA 0.297 4.647 4.350 -0.000 0.000 0.344 74 T C -0.494 174.226 174.700 0.034 0.000 1.675 74 T CA -0.442 61.678 62.100 0.032 0.000 1.076 74 T CB 1.653 70.541 68.868 0.033 0.000 1.483 74 T HN 0.704 nan 8.240 nan 0.000 0.487 75 D N -0.052 120.365 120.400 0.028 0.000 2.395 75 D HA 0.414 5.054 4.640 -0.000 0.000 0.226 75 D C 0.629 176.948 176.300 0.031 0.000 1.146 75 D CA -0.406 53.611 54.000 0.028 0.000 0.830 75 D CB -0.196 40.617 40.800 0.021 0.000 0.958 75 D HN 0.840 nan 8.370 nan 0.000 0.501 76 A N 0.207 123.048 122.820 0.035 0.000 2.304 76 A HA 0.499 4.819 4.320 -0.000 0.000 0.301 76 A C 1.149 178.763 177.584 0.051 0.000 1.132 76 A CA -0.694 51.365 52.037 0.038 0.000 0.819 76 A CB 0.621 19.641 19.000 0.033 0.000 1.094 76 A HN 0.129 nan 8.150 nan 0.000 0.492 77 I N 0.565 121.167 120.570 0.054 0.000 2.439 77 I HA -0.071 4.099 4.170 -0.000 0.000 0.251 77 I C 1.565 177.724 176.117 0.071 0.000 1.139 77 I CA 1.498 62.837 61.300 0.065 0.000 1.438 77 I CB -0.102 37.934 38.000 0.060 0.000 1.085 77 I HN 0.814 nan 8.210 nan 0.000 0.427 78 T N -2.423 112.177 114.554 0.077 0.000 2.936 78 T HA 0.306 4.656 4.350 -0.000 0.000 0.282 78 T C 0.152 174.924 174.700 0.120 0.000 1.003 78 T CA -0.636 61.530 62.100 0.111 0.000 1.005 78 T CB 1.449 70.420 68.868 0.172 0.000 1.097 78 T HN -0.144 nan 8.240 nan 0.000 0.532 79 T N 3.925 118.581 114.554 0.171 0.000 2.814 79 T HA 0.432 4.782 4.350 -0.000 0.000 0.297 79 T C -2.356 172.415 174.700 0.118 0.000 0.956 79 T CA -0.579 61.608 62.100 0.147 0.000 1.123 79 T CB 0.474 69.435 68.868 0.155 0.000 0.902 79 T HN 0.531 nan 8.240 nan 0.000 0.528 80 P HA 0.277 nan 4.420 nan 0.000 0.280 80 P C -0.786 176.492 177.300 -0.037 0.000 1.244 80 P CA -0.548 62.538 63.100 -0.024 0.000 0.784 80 P CB 0.474 32.170 31.700 -0.006 0.000 0.913 81 V N 4.378 124.219 119.914 -0.121 0.000 2.427 81 V HA 0.081 4.201 4.120 -0.000 0.000 0.268 81 V C 0.470 176.522 176.094 -0.069 0.000 1.046 81 V CA -0.293 61.944 62.300 -0.105 0.000 0.970 81 V CB 1.047 32.756 31.823 -0.190 0.000 1.001 81 V HN 0.258 nan 8.190 nan 0.000 0.476 82 V N 5.801 125.691 119.914 -0.040 0.000 2.304 82 V HA 0.276 4.396 4.120 -0.000 0.000 0.269 82 V C 0.429 176.484 176.094 -0.066 0.000 1.036 82 V CA -0.564 61.714 62.300 -0.036 0.000 0.840 82 V CB 0.804 32.633 31.823 0.011 0.000 1.036 82 V HN 0.817 nan 8.190 nan 0.000 0.466 83 N N 3.512 122.164 118.700 -0.080 0.000 2.868 83 N HA 0.223 4.963 4.740 -0.000 0.000 0.252 83 N C -0.107 175.328 175.510 -0.124 0.000 1.130 83 N CA 0.154 53.146 53.050 -0.096 0.000 1.026 83 N CB 1.364 39.801 38.487 -0.083 0.000 1.335 83 N HN 0.628 nan 8.380 nan 0.000 0.516 84 T N -1.122 113.326 114.554 -0.177 0.000 2.903 84 T HA 0.294 4.644 4.350 -0.000 0.000 0.299 84 T C 1.010 175.525 174.700 -0.309 0.000 1.093 84 T CA -0.538 61.407 62.100 -0.258 0.000 1.002 84 T CB 1.052 69.683 68.868 -0.395 0.000 1.127 84 T HN 0.290 nan 8.240 nan 0.000 0.488 85 S N 1.597 117.126 115.700 -0.286 0.000 2.497 85 S HA 0.656 5.126 4.470 -0.000 0.000 0.218 85 S C 0.663 175.063 174.600 -0.334 0.000 1.023 85 S CA 0.249 58.270 58.200 -0.298 0.000 0.913 85 S CB 0.209 63.315 63.200 -0.158 0.000 0.800 85 S HN 1.044 nan 8.310 nan 0.000 0.505 86 A N 0.060 122.689 122.820 -0.320 0.000 2.583 86 A HA 0.790 5.110 4.320 -0.000 0.000 0.289 86 A C -2.100 175.178 177.584 -0.509 0.000 1.151 86 A CA -0.891 51.050 52.037 -0.161 0.000 0.695 86 A CB 0.702 19.792 19.000 0.149 0.000 1.290 86 A HN 0.318 nan 8.150 nan 0.000 0.419 87 Y N -0.302 120.011 120.300 0.022 0.000 2.406 87 Y HA 0.560 5.110 4.550 -0.000 0.000 0.340 87 Y C -0.140 175.625 175.900 -0.224 0.000 0.975 87 Y CA -0.865 57.142 58.100 -0.155 0.000 1.056 87 Y CB 1.512 39.804 38.460 -0.280 0.000 1.210 87 Y HN 0.744 nan 8.280 nan 0.000 0.448 88 F N 0.466 120.339 119.950 -0.128 0.000 2.380 88 F HA 0.892 5.419 4.527 0.000 0.000 0.319 88 F C -1.441 174.138 175.800 -0.369 0.000 1.113 88 F CA -1.680 56.261 58.000 -0.099 0.000 1.056 88 F CB 0.698 39.696 39.000 -0.003 0.000 1.289 88 F HN 0.160 nan 8.300 nan 0.000 0.515 89 F N 0.525 120.647 119.950 0.286 0.000 2.551 89 F HA 0.408 4.935 4.527 -0.000 0.000 0.316 89 F C 1.005 176.977 175.800 0.288 0.000 1.089 89 F CA -0.987 57.106 58.000 0.154 0.000 0.915 89 F CB 1.548 40.593 39.000 0.075 0.000 1.186 89 F HN 0.485 nan 8.300 nan 0.000 0.456 90 N N 1.428 120.354 118.700 0.377 0.000 2.188 90 N HA -0.093 4.647 4.740 -0.000 0.000 0.184 90 N C -0.322 175.309 175.510 0.200 0.000 1.018 90 N CA 1.116 54.333 53.050 0.279 0.000 0.858 90 N CB 0.128 38.735 38.487 0.200 0.000 0.989 90 N HN 0.623 nan 8.380 nan 0.000 0.426 91 K N -2.032 118.485 120.400 0.194 0.000 2.562 91 K HA 0.345 4.665 4.320 -0.000 0.000 0.267 91 K C 0.089 176.748 176.600 0.099 0.000 0.938 91 K CA -0.585 55.777 56.287 0.125 0.000 0.840 91 K CB 0.962 33.515 32.500 0.089 0.000 1.390 91 K HN -0.372 nan 8.250 nan 0.000 0.428 92 T N 0.376 114.962 114.554 0.054 0.000 2.714 92 T HA -0.302 4.048 4.350 -0.000 0.000 0.268 92 T C 1.819 176.523 174.700 0.007 0.000 1.036 92 T CA 2.473 64.578 62.100 0.009 0.000 1.148 92 T CB -0.309 68.561 68.868 0.004 0.000 0.856 92 T HN 0.743 nan 8.240 nan 0.000 0.462 93 S N 1.135 116.854 115.700 0.032 0.000 2.359 93 S HA -0.224 4.246 4.470 -0.000 0.000 0.223 93 S C 1.981 176.611 174.600 0.050 0.000 1.039 93 S CA 1.844 60.064 58.200 0.034 0.000 1.042 93 S CB -0.375 62.849 63.200 0.041 0.000 0.915 93 S HN 0.659 nan 8.310 nan 0.000 0.439 94 E N 0.482 120.735 120.200 0.088 0.000 2.077 94 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 94 E C 2.140 178.835 176.600 0.157 0.000 0.989 94 E CA 1.276 57.761 56.400 0.143 0.000 0.800 94 E CB -0.386 29.435 29.700 0.201 0.000 0.746 94 E HN 0.489 nan 8.360 nan 0.000 0.452 95 L N 1.347 122.583 121.223 0.022 0.000 2.042 95 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 95 L C 2.008 178.836 176.870 -0.070 0.000 1.076 95 L CA 1.607 56.260 54.840 -0.312 0.000 0.749 95 L CB -0.322 41.415 42.059 -0.537 0.000 0.893 95 L HN 0.101 nan 8.230 nan 0.000 0.432 96 I N -0.479 120.072 120.570 -0.031 0.000 2.179 96 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 96 I C 2.141 178.263 176.117 0.009 0.000 1.088 96 I CA 1.311 62.600 61.300 -0.018 0.000 1.357 96 I CB -0.614 37.376 38.000 -0.016 0.000 1.051 96 I HN 0.261 nan 8.210 nan 0.000 0.409 97 D N 0.792 121.223 120.400 0.052 0.000 2.116 97 D HA -0.257 4.383 4.640 -0.000 0.000 0.193 97 D C 1.935 178.285 176.300 0.083 0.000 0.998 97 D CA 1.525 55.562 54.000 0.062 0.000 0.836 97 D CB -0.468 40.385 40.800 0.089 0.000 0.951 97 D HN 0.330 nan 8.370 nan 0.000 0.449 98 F N 2.001 121.970 119.950 0.032 0.000 2.095 98 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 98 F C 1.882 177.690 175.800 0.013 0.000 1.104 98 F CA 1.309 59.344 58.000 0.057 0.000 1.232 98 F CB -0.061 39.057 39.000 0.197 0.000 0.987 98 F HN -0.249 nan 8.300 nan 0.000 0.475 99 K N 0.779 120.964 120.400 -0.357 0.000 2.280 99 K HA -0.114 4.206 4.320 -0.000 0.000 0.202 99 K C 1.229 177.643 176.600 -0.311 0.000 1.047 99 K CA 1.258 57.268 56.287 -0.461 0.000 0.942 99 K CB -0.470 31.922 32.500 -0.179 0.000 0.739 99 K HN 0.552 nan 8.250 nan 0.000 0.457 100 E N 0.731 120.817 120.200 -0.191 0.000 2.394 100 E HA 0.033 4.383 4.350 -0.000 0.000 0.191 100 E C -0.503 176.027 176.600 -0.118 0.000 1.044 100 E CA -0.211 56.113 56.400 -0.126 0.000 0.939 100 E CB 0.258 29.916 29.700 -0.069 0.000 1.089 100 E HN -0.034 nan 8.360 nan 0.000 0.456 101 K N 0.252 120.546 120.400 -0.177 0.000 3.069 101 K HA -0.233 4.087 4.320 -0.000 0.000 0.267 101 K C 0.727 177.296 176.600 -0.051 0.000 1.082 101 K CA 0.477 56.689 56.287 -0.125 0.000 0.782 101 K CB -1.166 31.272 32.500 -0.103 0.000 1.230 101 K HN 0.150 nan 8.250 nan 0.000 0.488 102 R N -0.638 119.849 120.500 -0.022 0.000 2.307 102 R HA 0.176 4.516 4.340 -0.000 0.000 0.200 102 R C 0.747 177.070 176.300 0.039 0.000 0.893 102 R CA 0.009 56.113 56.100 0.008 0.000 1.042 102 R CB 0.547 30.853 30.300 0.011 0.000 1.059 102 R HN 0.167 nan 8.270 nan 0.000 0.530 103 R N 0.009 120.559 120.500 0.082 0.000 2.867 103 R HA 0.588 4.928 4.340 -0.000 0.000 0.268 103 R C -1.786 174.618 176.300 0.174 0.000 1.014 103 R CA -0.531 55.640 56.100 0.119 0.000 0.946 103 R CB 1.984 32.385 30.300 0.168 0.000 1.208 103 R HN 0.014 nan 8.270 nan 0.000 0.477 104 A N 1.058 123.927 122.820 0.082 0.000 2.325 104 A HA 0.702 5.022 4.320 -0.000 0.000 0.333 104 A C -0.957 176.546 177.584 -0.136 0.000 1.155 104 A CA -0.369 51.680 52.037 0.019 0.000 0.814 104 A CB 1.584 20.524 19.000 -0.100 0.000 1.206 104 A HN 0.641 nan 8.150 nan 0.000 0.482 105 S N 0.085 115.625 115.700 -0.267 0.000 2.678 105 S HA 0.436 4.906 4.470 -0.000 0.000 0.290 105 S C -0.725 173.500 174.600 -0.625 0.000 1.047 105 S CA -0.511 57.293 58.200 -0.661 0.000 0.851 105 S CB -0.017 62.681 63.200 -0.837 0.000 1.058 105 S HN 0.582 nan 8.310 nan 0.000 0.451 106 F N 2.175 121.801 119.950 -0.539 0.000 2.512 106 F HA 0.351 4.878 4.527 -0.000 0.000 0.296 106 F C 2.065 177.771 175.800 -0.158 0.000 1.110 106 F CA 1.010 58.769 58.000 -0.400 0.000 1.446 106 F CB -0.207 38.318 39.000 -0.791 0.000 1.092 106 F HN 0.940 nan 8.300 nan 0.000 0.554 107 E N -0.990 119.134 120.200 -0.127 0.000 4.277 107 E HA -0.388 3.962 4.350 -0.000 0.000 0.189 107 E C -0.311 176.616 176.600 0.545 0.000 1.264 107 E CA 1.818 58.336 56.400 0.196 0.000 2.321 107 E CB -1.246 28.648 29.700 0.324 0.000 1.841 107 E HN 0.314 nan 8.360 nan 0.000 0.373 108 Y N -0.226 120.292 120.300 0.363 0.000 2.524 108 Y HA 0.547 5.097 4.550 -0.000 0.000 0.344 108 Y C 0.977 176.949 175.900 0.120 0.000 1.012 108 Y CA 0.066 58.256 58.100 0.150 0.000 1.068 108 Y CB 1.849 40.191 38.460 -0.198 0.000 1.249 108 Y HN 0.136 nan 8.280 nan 0.000 0.468 109 G N 2.824 111.303 108.800 -0.534 0.000 2.470 109 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.220 109 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.220 109 G C 1.435 176.060 174.900 -0.457 0.000 1.121 109 G CA 0.395 45.258 45.100 -0.394 0.000 0.766 109 G HN 0.635 nan 8.290 nan 0.000 0.553 110 R N -0.940 119.118 120.500 -0.738 0.000 2.236 110 R HA 0.020 4.360 4.340 -0.000 0.000 0.208 110 R C 0.947 177.057 176.300 -0.317 0.000 1.036 110 R CA 0.494 56.300 56.100 -0.489 0.000 1.001 110 R CB -0.010 30.017 30.300 -0.456 0.000 0.896 110 R HN 0.493 nan 8.270 nan 0.000 0.464 111 Y N -1.320 118.902 120.300 -0.130 0.000 2.458 111 Y HA 0.401 4.951 4.550 -0.000 0.000 0.256 111 Y C 0.996 176.897 175.900 0.002 0.000 1.159 111 Y CA -0.057 57.879 58.100 -0.272 0.000 1.261 111 Y CB 0.834 39.146 38.460 -0.246 0.000 1.119 111 Y HN 0.073 nan 8.280 nan 0.000 0.524 112 G N -0.014 108.778 108.800 -0.014 0.000 2.359 112 G HA2 0.234 4.194 3.960 -0.000 0.000 0.293 112 G HA3 0.234 4.194 3.960 -0.000 0.000 0.293 112 G C -1.993 172.432 174.900 -0.791 0.000 1.300 112 G CA -0.931 43.947 45.100 -0.369 0.000 0.888 112 G HN 0.072 nan 8.290 nan 0.000 0.541 113 N N -0.181 117.723 118.700 -1.326 0.000 2.846 113 N HA 0.314 5.054 4.740 -0.000 0.000 0.248 113 N C -2.233 172.883 175.510 -0.657 0.000 1.097 113 N CA -0.666 51.882 53.050 -0.837 0.000 1.013 113 N CB 2.648 40.965 38.487 -0.284 0.000 1.686 113 N HN 0.182 nan 8.380 nan 0.000 0.520 114 P HA -0.145 nan 4.420 nan 0.000 0.214 114 P C 1.213 178.527 177.300 0.024 0.000 1.163 114 P CA 1.893 65.044 63.100 0.085 0.000 0.889 114 P CB -0.058 31.753 31.700 0.184 0.000 0.790 115 T N -2.158 112.397 114.554 0.003 0.000 3.113 115 T HA -0.020 4.330 4.350 -0.000 0.000 0.263 115 T C 1.498 176.195 174.700 -0.004 0.000 1.143 115 T CA 1.544 63.656 62.100 0.020 0.000 1.090 115 T CB -0.812 68.074 68.868 0.031 0.000 0.922 115 T HN 0.059 nan 8.240 nan 0.000 0.521 116 T N 0.685 115.204 114.554 -0.058 0.000 3.033 116 T HA 0.074 4.424 4.350 -0.000 0.000 0.248 116 T C 2.011 176.684 174.700 -0.045 0.000 1.040 116 T CA 1.003 63.065 62.100 -0.062 0.000 1.133 116 T CB 0.024 68.832 68.868 -0.099 0.000 0.895 116 T HN 0.424 nan 8.240 nan 0.000 0.465 117 V N 0.465 120.356 119.914 -0.039 0.000 2.594 117 V HA -0.071 4.049 4.120 -0.000 0.000 0.253 117 V C 2.373 178.479 176.094 0.019 0.000 1.069 117 V CA 1.012 63.325 62.300 0.022 0.000 1.082 117 V CB -1.487 30.405 31.823 0.116 0.000 0.680 117 V HN 0.256 nan 8.190 nan 0.000 0.469 118 V N 0.305 120.228 119.914 0.015 0.000 2.287 118 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 118 V C 2.548 178.619 176.094 -0.039 0.000 1.053 118 V CA 2.518 64.818 62.300 0.000 0.000 1.027 118 V CB -0.660 31.172 31.823 0.014 0.000 0.646 118 V HN 0.576 nan 8.190 nan 0.000 0.447 119 L N -0.062 121.136 121.223 -0.041 0.000 2.083 119 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 119 L C 2.334 179.167 176.870 -0.063 0.000 1.083 119 L CA 1.878 56.680 54.840 -0.063 0.000 0.752 119 L CB -0.685 41.338 42.059 -0.059 0.000 0.899 119 L HN 0.362 nan 8.230 nan 0.000 0.433 120 E N -0.506 119.669 120.200 -0.041 0.000 2.051 120 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 120 E C 2.004 178.581 176.600 -0.038 0.000 0.991 120 E CA 1.672 58.053 56.400 -0.032 0.000 0.799 120 E CB -0.046 29.651 29.700 -0.005 0.000 0.748 120 E HN 0.644 nan 8.360 nan 0.000 0.449 121 E N 0.504 120.681 120.200 -0.039 0.000 2.152 121 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 121 E C 2.012 178.537 176.600 -0.126 0.000 0.983 121 E CA 0.542 56.908 56.400 -0.056 0.000 0.818 121 E CB 0.016 29.695 29.700 -0.035 0.000 0.758 121 E HN 0.077 nan 8.360 nan 0.000 0.467 122 K N 1.264 121.578 120.400 -0.144 0.000 1.991 122 K HA -0.165 4.155 4.320 -0.000 0.000 0.212 122 K C 2.073 178.582 176.600 -0.152 0.000 1.049 122 K CA 1.309 57.484 56.287 -0.187 0.000 0.932 122 K CB -0.124 32.284 32.500 -0.154 0.000 0.717 122 K HN 0.008 nan 8.250 nan 0.000 0.441 123 I N 0.687 121.187 120.570 -0.117 0.000 2.361 123 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 123 I C 2.168 178.233 176.117 -0.087 0.000 1.133 123 I CA 0.896 62.130 61.300 -0.110 0.000 1.413 123 I CB -0.052 37.886 38.000 -0.104 0.000 1.073 123 I HN 0.172 nan 8.210 nan 0.000 0.424 124 S N 0.332 115.989 115.700 -0.071 0.000 2.402 124 S HA -0.123 4.347 4.470 -0.000 0.000 0.229 124 S C 2.212 176.785 174.600 -0.045 0.000 1.021 124 S CA 1.254 59.428 58.200 -0.043 0.000 0.974 124 S CB -0.198 62.986 63.200 -0.026 0.000 0.800 124 S HN 0.553 nan 8.310 nan 0.000 0.484 125 A N 1.171 123.944 122.820 -0.078 0.000 1.897 125 A HA 0.085 4.405 4.320 -0.000 0.000 0.215 125 A C 2.079 179.626 177.584 -0.062 0.000 1.181 125 A CA 0.865 52.860 52.037 -0.071 0.000 0.620 125 A CB -0.597 18.314 19.000 -0.149 0.000 0.821 125 A HN 0.433 nan 8.150 nan 0.000 0.443 126 L N -0.434 120.740 121.223 -0.083 0.000 1.994 126 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 126 L C 2.447 179.288 176.870 -0.049 0.000 1.071 126 L CA 1.415 56.210 54.840 -0.074 0.000 0.745 126 L CB -0.489 41.512 42.059 -0.097 0.000 0.892 126 L HN 0.376 nan 8.230 nan 0.000 0.431 127 E N 0.032 120.206 120.200 -0.042 0.000 2.418 127 E HA -0.057 4.293 4.350 -0.000 0.000 0.197 127 E C 1.298 177.897 176.600 -0.002 0.000 1.026 127 E CA 0.793 57.186 56.400 -0.011 0.000 0.862 127 E CB -0.077 29.627 29.700 0.007 0.000 0.799 127 E HN 0.565 nan 8.360 nan 0.000 0.518 128 G N 1.517 110.311 108.800 -0.010 0.000 2.246 128 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.273 128 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.273 128 G C 0.383 175.288 174.900 0.008 0.000 1.055 128 G CA 0.419 45.519 45.100 -0.000 0.000 0.851 128 G HN 0.502 nan 8.290 nan 0.000 0.500 129 A N -1.076 121.748 122.820 0.007 0.000 2.246 129 A HA 0.819 5.139 4.320 -0.000 0.000 0.291 129 A C 1.087 178.679 177.584 0.014 0.000 1.103 129 A CA 0.668 52.713 52.037 0.013 0.000 0.844 129 A CB 0.700 19.708 19.000 0.014 0.000 1.136 129 A HN 0.410 nan 8.150 nan 0.000 0.500 130 E N -0.954 119.256 120.200 0.016 0.000 2.190 130 E HA 0.115 4.465 4.350 -0.000 0.000 0.191 130 E C 0.224 176.835 176.600 0.018 0.000 0.978 130 E CA 0.865 57.276 56.400 0.018 0.000 0.839 130 E CB 0.214 29.924 29.700 0.017 0.000 0.787 130 E HN 0.600 nan 8.360 nan 0.000 0.473 131 S N -1.217 114.492 115.700 0.015 0.000 2.552 131 S HA 0.381 4.851 4.470 -0.000 0.000 0.272 131 S C -1.270 173.334 174.600 0.007 0.000 1.150 131 S CA -0.789 57.420 58.200 0.014 0.000 0.849 131 S CB 1.982 65.194 63.200 0.019 0.000 1.113 131 S HN -0.040 nan 8.310 nan 0.000 0.458 132 T N 2.897 117.452 114.554 0.001 0.000 2.893 132 T HA 0.661 5.011 4.350 -0.000 0.000 0.293 132 T C -1.459 173.229 174.700 -0.020 0.000 1.027 132 T CA -0.427 61.666 62.100 -0.011 0.000 0.988 132 T CB 1.392 70.247 68.868 -0.021 0.000 1.043 132 T HN 0.656 nan 8.240 nan 0.000 0.461 133 L N 3.208 124.405 121.223 -0.042 0.000 2.346 133 L HA 0.787 5.127 4.340 -0.000 0.000 0.276 133 L C -1.712 175.094 176.870 -0.106 0.000 1.006 133 L CA -0.631 54.161 54.840 -0.079 0.000 0.817 133 L CB 1.267 43.252 42.059 -0.123 0.000 1.272 133 L HN 0.595 nan 8.230 nan 0.000 0.421 134 L N 5.040 126.194 121.223 -0.114 0.000 2.346 134 L HA 0.634 4.974 4.340 -0.000 0.000 0.276 134 L C -0.369 176.416 176.870 -0.141 0.000 1.006 134 L CA -0.074 54.705 54.840 -0.103 0.000 0.817 134 L CB 1.918 43.942 42.059 -0.059 0.000 1.272 134 L HN 0.746 nan 8.230 nan 0.000 0.421 135 M N 0.743 120.270 119.600 -0.121 0.000 2.821 135 M HA 0.521 5.001 4.480 -0.000 0.000 0.294 135 M C 0.893 177.178 176.300 -0.025 0.000 1.195 135 M CA -0.258 54.995 55.300 -0.079 0.000 0.784 135 M CB 1.608 34.135 32.600 -0.121 0.000 1.755 135 M HN 0.550 nan 8.290 nan 0.000 0.477 136 A N -0.169 122.657 122.820 0.009 0.000 2.015 136 A HA 0.153 4.473 4.320 -0.000 0.000 0.219 136 A C 0.569 178.128 177.584 -0.040 0.000 1.163 136 A CA 1.659 53.690 52.037 -0.010 0.000 0.646 136 A CB -0.498 18.504 19.000 0.003 0.000 0.806 136 A HN 0.807 nan 8.150 nan 0.000 0.448 137 S N -4.978 110.690 115.700 -0.053 0.000 2.595 137 S HA 0.497 4.967 4.470 -0.000 0.000 0.270 137 S C 0.928 175.472 174.600 -0.093 0.000 1.145 137 S CA 0.117 58.270 58.200 -0.077 0.000 0.825 137 S CB 0.709 63.863 63.200 -0.076 0.000 1.107 137 S HN 0.847 nan 8.310 nan 0.000 0.461 138 G N 1.110 109.841 108.800 -0.115 0.000 2.491 138 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 138 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 138 G C 1.248 176.070 174.900 -0.131 0.000 1.180 138 G CA 1.415 46.439 45.100 -0.126 0.000 0.774 138 G HN 0.569 nan 8.290 nan 0.000 0.562 139 M N 0.281 119.801 119.600 -0.133 0.000 2.144 139 M HA -0.094 4.386 4.480 -0.000 0.000 0.260 139 M C 2.669 178.867 176.300 -0.170 0.000 1.067 139 M CA 0.682 55.901 55.300 -0.134 0.000 1.095 139 M CB -1.596 30.954 32.600 -0.084 0.000 1.365 139 M HN 0.414 nan 8.290 nan 0.000 0.406 140 C N 0.003 119.226 119.300 -0.127 0.000 2.429 140 C HA -0.075 4.385 4.460 -0.000 0.000 0.277 140 C C 2.860 177.772 174.990 -0.131 0.000 1.262 140 C CA 1.163 60.114 59.018 -0.112 0.000 1.733 140 C CB -1.289 26.419 27.740 -0.053 0.000 2.010 140 C HN 0.606 nan 8.230 nan 0.000 0.483 141 A N 1.039 123.785 122.820 -0.125 0.000 1.841 141 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 141 A C 2.346 179.843 177.584 -0.144 0.000 1.199 141 A CA 2.961 54.926 52.037 -0.120 0.000 0.621 141 A CB -1.303 17.643 19.000 -0.090 0.000 0.835 141 A HN 0.731 nan 8.150 nan 0.000 0.445 142 S N -0.357 115.241 115.700 -0.170 0.000 2.359 142 S HA -0.215 4.255 4.470 -0.000 0.000 0.222 142 S C 1.989 176.378 174.600 -0.351 0.000 1.038 142 S CA 1.943 59.987 58.200 -0.259 0.000 1.051 142 S CB -1.314 61.719 63.200 -0.278 0.000 0.944 142 S HN 0.627 nan 8.310 nan 0.000 0.433 143 T N 2.588 116.864 114.554 -0.463 0.000 2.565 143 T HA -0.153 4.197 4.350 -0.000 0.000 0.265 143 T C 1.973 176.481 174.700 -0.319 0.000 1.082 143 T CA 1.918 63.598 62.100 -0.700 0.000 1.173 143 T CB -0.791 67.683 68.868 -0.656 0.000 0.864 143 T HN 0.236 nan 8.240 nan 0.000 0.425 144 V N 2.095 121.903 119.914 -0.177 0.000 2.287 144 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 144 V C 2.479 178.547 176.094 -0.044 0.000 1.053 144 V CA 2.129 64.395 62.300 -0.057 0.000 1.027 144 V CB -0.732 31.083 31.823 -0.013 0.000 0.646 144 V HN 0.529 nan 8.190 nan 0.000 0.447 145 M N -0.555 118.997 119.600 -0.080 0.000 2.108 145 M HA -0.212 4.268 4.480 -0.000 0.000 0.261 145 M C 2.156 178.433 176.300 -0.038 0.000 1.066 145 M CA 2.133 57.400 55.300 -0.057 0.000 1.107 145 M CB -0.300 32.258 32.600 -0.070 0.000 1.356 145 M HN 0.310 nan 8.290 nan 0.000 0.406 146 L N 0.229 121.415 121.223 -0.061 0.000 2.027 146 L HA -0.205 4.135 4.340 -0.000 0.000 0.206 146 L C 2.444 179.358 176.870 0.072 0.000 1.074 146 L CA 0.996 55.839 54.840 0.005 0.000 0.745 146 L CB -0.585 41.515 42.059 0.069 0.000 0.898 146 L HN 0.354 nan 8.230 nan 0.000 0.433 147 L N -0.650 120.639 121.223 0.110 0.000 2.265 147 L HA -0.168 4.172 4.340 -0.000 0.000 0.215 147 L C 2.601 179.510 176.870 0.064 0.000 1.117 147 L CA 0.898 55.807 54.840 0.115 0.000 0.782 147 L CB -0.522 41.624 42.059 0.145 0.000 0.914 147 L HN 0.255 nan 8.230 nan 0.000 0.441 148 A N -0.587 122.259 122.820 0.043 0.000 1.956 148 A HA 0.072 4.392 4.320 -0.000 0.000 0.212 148 A C 2.108 179.710 177.584 0.029 0.000 1.188 148 A CA 0.567 52.624 52.037 0.033 0.000 0.675 148 A CB -0.141 18.873 19.000 0.023 0.000 0.845 148 A HN 0.304 nan 8.150 nan 0.000 0.455 149 L N -0.281 120.960 121.223 0.029 0.000 2.253 149 L HA 0.094 4.434 4.340 -0.000 0.000 0.205 149 L C 0.075 176.969 176.870 0.039 0.000 1.078 149 L CA 0.143 55.003 54.840 0.033 0.000 0.805 149 L CB -0.007 42.074 42.059 0.036 0.000 0.963 149 L HN 0.047 nan 8.230 nan 0.000 0.459 150 V N 1.916 121.853 119.914 0.039 0.000 2.432 150 V HA 0.199 4.319 4.120 -0.000 0.000 0.271 150 V C -1.997 174.118 176.094 0.035 0.000 1.046 150 V CA -1.372 60.951 62.300 0.040 0.000 0.945 150 V CB 0.461 32.303 31.823 0.032 0.000 0.992 150 V HN 0.045 nan 8.190 nan 0.000 0.471 151 P HA 0.375 nan 4.420 nan 0.000 0.276 151 P C -0.413 176.903 177.300 0.027 0.000 1.252 151 P CA -0.486 62.633 63.100 0.032 0.000 0.802 151 P CB 0.622 32.342 31.700 0.034 0.000 1.035 152 A N 0.854 123.687 122.820 0.022 0.000 2.511 152 A HA 0.437 4.757 4.320 -0.000 0.000 0.242 152 A C 1.471 179.069 177.584 0.023 0.000 1.069 152 A CA 0.713 52.760 52.037 0.017 0.000 0.763 152 A CB -1.518 17.490 19.000 0.013 0.000 1.001 152 A HN 0.885 nan 8.150 nan 0.000 0.498 153 G N 1.604 110.418 108.800 0.023 0.000 2.205 153 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.261 153 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.261 153 G C 1.015 175.949 174.900 0.057 0.000 0.980 153 G CA 0.674 45.795 45.100 0.035 0.000 0.632 153 G HN 1.963 nan 8.290 nan 0.000 0.533 154 G N -0.808 108.026 108.800 0.056 0.000 2.667 154 G HA2 0.482 4.442 3.960 -0.000 0.000 0.250 154 G HA3 0.482 4.442 3.960 -0.000 0.000 0.250 154 G C -0.319 174.655 174.900 0.123 0.000 1.212 154 G CA 0.390 45.540 45.100 0.084 0.000 0.874 154 G HN 0.758 nan 8.290 nan 0.000 0.561 155 H N -1.101 117.994 119.070 0.042 0.000 2.529 155 H HA 0.688 5.244 4.556 -0.000 0.000 0.348 155 H C -0.590 174.781 175.328 0.072 0.000 1.152 155 H CA -0.749 55.330 56.048 0.051 0.000 1.202 155 H CB 1.433 31.225 29.762 0.051 0.000 1.562 155 H HN 0.313 nan 8.280 nan 0.000 0.515 156 I N 4.006 124.319 120.570 -0.429 0.000 2.934 156 I HA 0.434 4.604 4.170 -0.000 0.000 0.306 156 I C -1.164 174.861 176.117 -0.155 0.000 1.110 156 I CA -1.079 60.127 61.300 -0.157 0.000 1.019 156 I CB 2.094 40.040 38.000 -0.089 0.000 1.227 156 I HN 0.349 nan 8.210 nan 0.000 0.434 157 V N 3.742 123.727 119.914 0.119 0.000 2.638 157 V HA 0.662 4.782 4.120 -0.000 0.000 0.306 157 V C -0.281 176.006 176.094 0.322 0.000 1.052 157 V CA -0.286 62.166 62.300 0.253 0.000 0.885 157 V CB 2.022 34.072 31.823 0.379 0.000 0.999 157 V HN 0.928 nan 8.190 nan 0.000 0.424 158 T N -0.312 114.396 114.554 0.257 0.000 2.731 158 T HA 0.664 5.014 4.350 -0.000 0.000 0.300 158 T C -0.175 174.639 174.700 0.191 0.000 1.283 158 T CA -0.206 61.995 62.100 0.168 0.000 1.005 158 T CB 1.862 70.821 68.868 0.152 0.000 1.420 158 T HN 0.813 nan 8.240 nan 0.000 0.503 159 T N -1.729 112.890 114.554 0.109 0.000 2.897 159 T HA 0.479 4.829 4.350 -0.000 0.000 0.278 159 T C 1.483 176.208 174.700 0.043 0.000 0.981 159 T CA 0.170 62.329 62.100 0.099 0.000 0.973 159 T CB 0.770 69.680 68.868 0.070 0.000 1.092 159 T HN 0.945 nan 8.240 nan 0.000 0.543 160 T N -1.991 112.573 114.554 0.017 0.000 3.067 160 T HA 0.074 4.424 4.350 -0.000 0.000 0.261 160 T C 0.819 175.402 174.700 -0.194 0.000 1.110 160 T CA 0.632 62.670 62.100 -0.104 0.000 1.113 160 T CB -0.388 68.472 68.868 -0.013 0.000 0.917 160 T HN 0.604 nan 8.240 nan 0.000 0.499 161 D N 0.407 120.776 120.400 -0.052 0.000 2.328 161 D HA 0.216 4.856 4.640 -0.000 0.000 0.221 161 D C 0.463 176.776 176.300 0.022 0.000 1.072 161 D CA -0.326 53.666 54.000 -0.012 0.000 0.850 161 D CB -0.490 40.343 40.800 0.053 0.000 0.922 161 D HN 0.401 nan 8.370 nan 0.000 0.516 162 C N 1.433 120.746 119.300 0.020 0.000 2.550 162 C HA -0.148 4.312 4.460 -0.000 0.000 0.406 162 C C 0.606 175.690 174.990 0.158 0.000 1.366 162 C CA -0.299 58.782 59.018 0.105 0.000 1.712 162 C CB -0.741 27.069 27.740 0.116 0.000 2.613 162 C HN 0.368 nan 8.230 nan 0.000 0.608 163 Y N 5.305 125.673 120.300 0.113 0.000 2.729 163 Y HA 0.119 4.668 4.550 -0.000 0.000 0.331 163 Y C 1.507 177.457 175.900 0.084 0.000 1.208 163 Y CA 0.866 59.035 58.100 0.114 0.000 1.521 163 Y CB 0.176 38.714 38.460 0.130 0.000 1.233 163 Y HN 0.869 nan 8.280 nan 0.000 0.539 164 R N 3.910 124.163 120.500 -0.413 0.000 2.168 164 R HA -0.328 4.012 4.340 -0.000 0.000 0.242 164 R C 1.914 178.037 176.300 -0.296 0.000 1.123 164 R CA 2.857 58.740 56.100 -0.362 0.000 0.928 164 R CB -0.196 29.795 30.300 -0.515 0.000 0.873 164 R HN 0.759 nan 8.270 nan 0.000 0.434 165 K N -0.975 119.139 120.400 -0.477 0.000 2.103 165 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 165 K C 1.985 178.641 176.600 0.093 0.000 1.048 165 K CA 2.140 58.364 56.287 -0.105 0.000 0.930 165 K CB -0.144 32.382 32.500 0.043 0.000 0.716 165 K HN 0.326 nan 8.250 nan 0.000 0.444 166 T N -0.265 114.418 114.554 0.216 0.000 2.867 166 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 166 T C 1.751 176.559 174.700 0.180 0.000 1.057 166 T CA 1.323 63.554 62.100 0.218 0.000 1.136 166 T CB -0.158 68.886 68.868 0.294 0.000 0.874 166 T HN 0.200 nan 8.240 nan 0.000 0.466 167 R N 1.011 121.584 120.500 0.121 0.000 2.073 167 R HA 0.062 4.402 4.340 -0.000 0.000 0.234 167 R C 2.239 178.586 176.300 0.078 0.000 1.134 167 R CA 1.271 57.423 56.100 0.086 0.000 0.952 167 R CB -0.617 29.707 30.300 0.040 0.000 0.850 167 R HN 0.375 nan 8.270 nan 0.000 0.433 168 I N 0.045 120.654 120.570 0.066 0.000 2.208 168 I HA -0.275 3.894 4.170 -0.000 0.000 0.245 168 I C 2.055 178.223 176.117 0.086 0.000 1.097 168 I CA 1.367 62.702 61.300 0.058 0.000 1.363 168 I CB -0.390 37.634 38.000 0.040 0.000 1.051 168 I HN 0.195 nan 8.210 nan 0.000 0.413 169 F N 1.816 121.758 119.950 -0.012 0.000 2.126 169 F HA -0.225 4.302 4.527 -0.000 0.000 0.299 169 F C 2.249 178.033 175.800 -0.026 0.000 1.096 169 F CA 1.744 59.732 58.000 -0.020 0.000 1.255 169 F CB -0.244 38.738 39.000 -0.029 0.000 0.997 169 F HN -0.090 nan 8.300 nan 0.000 0.479 170 I N -0.128 120.444 120.570 0.004 0.000 2.439 170 I HA -0.200 3.970 4.170 -0.000 0.000 0.251 170 I C 1.885 177.935 176.117 -0.113 0.000 1.139 170 I CA 1.369 62.610 61.300 -0.098 0.000 1.438 170 I CB -0.504 37.509 38.000 0.021 0.000 1.085 170 I HN 0.188 nan 8.210 nan 0.000 0.427 171 E N -0.154 120.012 120.200 -0.056 0.000 2.474 171 E HA -0.052 4.298 4.350 -0.000 0.000 0.194 171 E C 1.708 178.274 176.600 -0.057 0.000 1.041 171 E CA 1.151 57.529 56.400 -0.037 0.000 0.874 171 E CB 0.314 30.021 29.700 0.011 0.000 0.914 171 E HN 0.563 nan 8.360 nan 0.000 0.498 172 T N -2.741 111.755 114.554 -0.096 0.000 2.966 172 T HA 0.163 4.513 4.350 -0.000 0.000 0.254 172 T C 1.558 176.173 174.700 -0.141 0.000 0.961 172 T CA -0.266 61.782 62.100 -0.087 0.000 0.915 172 T CB 0.263 69.105 68.868 -0.043 0.000 1.186 172 T HN -0.096 nan 8.240 nan 0.000 0.505 173 I N 1.244 121.648 120.570 -0.277 0.000 2.900 173 I HA 0.316 4.486 4.170 -0.000 0.000 0.251 173 I C 2.445 178.343 176.117 -0.365 0.000 1.102 173 I CA 0.359 61.449 61.300 -0.349 0.000 1.457 173 I CB -1.135 36.518 38.000 -0.578 0.000 1.285 173 I HN 0.187 nan 8.210 nan 0.000 0.459 174 L N 2.030 122.941 121.223 -0.519 0.000 2.081 174 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 174 L C -0.297 176.470 176.870 -0.173 0.000 1.080 174 L CA 1.728 56.367 54.840 -0.335 0.000 0.754 174 L CB -2.246 39.624 42.059 -0.316 0.000 0.893 174 L HN 0.196 nan 8.230 nan 0.000 0.433 175 P HA -0.186 nan 4.420 nan 0.000 0.221 175 P C 1.164 178.427 177.300 -0.061 0.000 1.145 175 P CA 1.384 64.438 63.100 -0.078 0.000 0.795 175 P CB -0.082 31.580 31.700 -0.063 0.000 0.775 176 K N -0.388 119.965 120.400 -0.079 0.000 2.211 176 K HA 0.016 4.336 4.320 -0.000 0.000 0.203 176 K C 1.815 178.392 176.600 -0.039 0.000 1.050 176 K CA 1.101 57.356 56.287 -0.054 0.000 0.945 176 K CB -0.256 32.209 32.500 -0.059 0.000 0.732 176 K HN 0.263 nan 8.250 nan 0.000 0.451 177 M N -0.286 119.285 119.600 -0.049 0.000 2.530 177 M HA 0.184 4.664 4.480 -0.000 0.000 0.231 177 M C 0.698 176.989 176.300 -0.016 0.000 1.180 177 M CA 0.374 55.658 55.300 -0.027 0.000 0.985 177 M CB 0.518 33.101 32.600 -0.028 0.000 1.623 177 M HN 0.302 nan 8.290 nan 0.000 0.475 178 G N 2.231 111.020 108.800 -0.017 0.000 2.155 178 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.257 178 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.257 178 G C 0.071 174.975 174.900 0.007 0.000 0.983 178 G CA -0.054 45.045 45.100 -0.001 0.000 0.676 178 G HN 0.541 nan 8.290 nan 0.000 0.528 179 I N 1.794 122.356 120.570 -0.014 0.000 2.379 179 I HA 0.353 4.523 4.170 -0.000 0.000 0.290 179 I C 1.102 177.209 176.117 -0.017 0.000 1.063 179 I CA 0.359 61.652 61.300 -0.012 0.000 1.351 179 I CB 1.208 39.184 38.000 -0.040 0.000 1.410 179 I HN 0.183 nan 8.210 nan 0.000 0.505 180 T N 5.276 119.848 114.554 0.029 0.000 2.934 180 T HA 0.822 5.172 4.350 -0.000 0.000 0.283 180 T C -0.455 174.124 174.700 -0.201 0.000 1.005 180 T CA -0.479 61.647 62.100 0.043 0.000 1.041 180 T CB 1.297 70.300 68.868 0.226 0.000 1.042 180 T HN 0.679 nan 8.240 nan 0.000 0.505 181 A N 1.924 124.629 122.820 -0.193 0.000 2.498 181 A HA 0.705 5.025 4.320 -0.000 0.000 0.298 181 A C -0.411 177.120 177.584 -0.088 0.000 1.075 181 A CA -0.764 51.058 52.037 -0.359 0.000 0.714 181 A CB 1.878 20.793 19.000 -0.143 0.000 1.299 181 A HN 0.771 nan 8.150 nan 0.000 0.407 182 T N 1.423 115.961 114.554 -0.027 0.000 2.791 182 T HA 0.501 4.851 4.350 -0.000 0.000 0.288 182 T C -0.785 174.002 174.700 0.145 0.000 0.999 182 T CA -0.188 62.024 62.100 0.187 0.000 0.952 182 T CB 0.912 69.996 68.868 0.361 0.000 0.938 182 T HN 0.503 nan 8.240 nan 0.000 0.444 183 V N 6.529 126.524 119.914 0.133 0.000 2.364 183 V HA 0.535 4.655 4.120 -0.000 0.000 0.272 183 V C 0.364 176.540 176.094 0.136 0.000 1.036 183 V CA -0.671 61.708 62.300 0.132 0.000 0.880 183 V CB 0.324 32.221 31.823 0.123 0.000 0.991 183 V HN 0.800 nan 8.190 nan 0.000 0.460 184 I N 0.827 121.483 120.570 0.144 0.000 3.237 184 I HA 0.682 4.852 4.170 -0.000 0.000 0.308 184 I C -0.256 175.931 176.117 0.117 0.000 1.093 184 I CA -0.850 60.524 61.300 0.124 0.000 1.001 184 I CB 1.921 39.990 38.000 0.115 0.000 1.245 184 I HN 0.481 nan 8.210 nan 0.000 0.485 185 D N 2.052 122.509 120.400 0.096 0.000 2.255 185 D HA 0.268 4.907 4.640 -0.000 0.000 0.249 185 D C -1.901 174.452 176.300 0.089 0.000 1.078 185 D CA -1.708 52.342 54.000 0.083 0.000 0.896 185 D CB 2.156 42.994 40.800 0.064 0.000 1.194 185 D HN 0.308 nan 8.370 nan 0.000 0.429 186 P HA -0.145 nan 4.420 nan 0.000 0.217 186 P C 0.615 177.964 177.300 0.082 0.000 1.148 186 P CA 1.459 64.617 63.100 0.096 0.000 0.834 186 P CB 0.235 31.980 31.700 0.074 0.000 0.783 187 A N -1.112 121.744 122.820 0.060 0.000 1.997 187 A HA -0.031 4.288 4.320 -0.000 0.000 0.212 187 A C 1.333 178.940 177.584 0.039 0.000 1.178 187 A CA 0.321 52.388 52.037 0.050 0.000 0.698 187 A CB -1.032 17.996 19.000 0.046 0.000 0.842 187 A HN 0.038 nan 8.150 nan 0.000 0.458 188 D N 1.169 121.592 120.400 0.037 0.000 2.483 188 D HA 0.087 4.727 4.640 -0.000 0.000 0.261 188 D C 1.095 177.398 176.300 0.005 0.000 1.318 188 D CA 0.215 54.230 54.000 0.025 0.000 1.201 188 D CB 0.181 41.000 40.800 0.033 0.000 1.127 188 D HN 0.084 nan 8.370 nan 0.000 0.519 189 V N 3.191 123.102 119.914 -0.006 0.000 2.667 189 V HA -0.094 4.026 4.120 -0.000 0.000 0.252 189 V C 2.522 178.592 176.094 -0.041 0.000 1.065 189 V CA 1.678 63.956 62.300 -0.037 0.000 1.083 189 V CB -0.461 31.346 31.823 -0.028 0.000 0.692 189 V HN 0.589 nan 8.190 nan 0.000 0.468 190 G N 0.112 108.901 108.800 -0.019 0.000 2.418 190 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.217 190 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.217 190 G C 1.785 176.675 174.900 -0.016 0.000 1.158 190 G CA 1.019 46.109 45.100 -0.016 0.000 0.771 190 G HN 0.587 nan 8.290 nan 0.000 0.545 191 A N 0.491 123.308 122.820 -0.006 0.000 1.908 191 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 191 A C 2.376 179.954 177.584 -0.011 0.000 1.181 191 A CA 1.776 53.817 52.037 0.005 0.000 0.627 191 A CB -0.465 18.551 19.000 0.026 0.000 0.818 191 A HN 0.481 nan 8.150 nan 0.000 0.445 192 L N -0.171 121.022 121.223 -0.051 0.000 2.017 192 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 192 L C 2.312 179.126 176.870 -0.092 0.000 1.073 192 L CA 2.680 57.451 54.840 -0.116 0.000 0.745 192 L CB -0.517 41.386 42.059 -0.260 0.000 0.894 192 L HN 0.585 nan 8.230 nan 0.000 0.432 193 E N -0.876 119.279 120.200 -0.075 0.000 2.110 193 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 193 E C 2.162 178.745 176.600 -0.029 0.000 0.988 193 E CA 1.329 57.698 56.400 -0.053 0.000 0.804 193 E CB -0.160 29.515 29.700 -0.042 0.000 0.745 193 E HN 0.461 nan 8.360 nan 0.000 0.458 194 L N 0.795 122.006 121.223 -0.020 0.000 2.005 194 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 194 L C 2.299 179.165 176.870 -0.006 0.000 1.072 194 L CA 2.266 57.101 54.840 -0.009 0.000 0.744 194 L CB -0.859 41.199 42.059 -0.002 0.000 0.895 194 L HN 0.141 nan 8.230 nan 0.000 0.433 195 A N -0.621 122.202 122.820 0.004 0.000 1.908 195 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 195 A C 2.177 179.768 177.584 0.011 0.000 1.181 195 A CA 1.822 53.870 52.037 0.019 0.000 0.627 195 A CB -0.993 18.049 19.000 0.071 0.000 0.818 195 A HN 0.447 nan 8.150 nan 0.000 0.445 196 L N 0.335 121.561 121.223 0.004 0.000 2.129 196 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 196 L C 1.958 178.830 176.870 0.003 0.000 1.087 196 L CA 1.754 56.598 54.840 0.007 0.000 0.757 196 L CB -1.330 40.719 42.059 -0.017 0.000 0.896 196 L HN 0.475 nan 8.230 nan 0.000 0.434 197 N N -1.408 117.288 118.700 -0.007 0.000 2.368 197 N HA -0.060 4.680 4.740 -0.000 0.000 0.178 197 N C 1.606 177.106 175.510 -0.018 0.000 1.021 197 N CA 0.386 53.430 53.050 -0.009 0.000 0.875 197 N CB 0.219 38.701 38.487 -0.009 0.000 1.020 197 N HN 0.483 nan 8.380 nan 0.000 0.433 198 Q N 1.216 121.000 119.800 -0.027 0.000 1.891 198 Q HA -0.080 4.260 4.340 -0.000 0.000 0.214 198 Q C 0.258 176.218 176.000 -0.067 0.000 0.995 198 Q CA 1.258 57.036 55.803 -0.042 0.000 0.866 198 Q CB -0.215 28.494 28.738 -0.048 0.000 0.931 198 Q HN 0.143 nan 8.270 nan 0.000 0.422 199 K N 1.013 121.342 120.400 -0.119 0.000 2.098 199 K HA 0.207 4.527 4.320 -0.000 0.000 0.244 199 K C -0.272 176.278 176.600 -0.083 0.000 1.014 199 K CA -0.410 55.772 56.287 -0.175 0.000 0.917 199 K CB 0.677 32.890 32.500 -0.478 0.000 1.072 199 K HN -0.099 nan 8.250 nan 0.000 0.477 200 K N 1.927 122.302 120.400 -0.042 0.000 2.219 200 K HA 0.138 4.458 4.320 -0.000 0.000 0.280 200 K C -0.969 175.688 176.600 0.095 0.000 1.104 200 K CA -0.301 56.002 56.287 0.027 0.000 0.925 200 K CB 0.248 32.768 32.500 0.032 0.000 1.261 200 K HN 0.331 nan 8.250 nan 0.000 0.445 201 V N 4.866 124.853 119.914 0.122 0.000 2.521 201 V HA -0.028 4.092 4.120 -0.000 0.000 0.286 201 V C 1.138 177.326 176.094 0.157 0.000 1.034 201 V CA 0.077 62.495 62.300 0.197 0.000 1.045 201 V CB 0.883 32.820 31.823 0.190 0.000 0.974 201 V HN 0.798 nan 8.190 nan 0.000 0.480 202 N N 3.115 121.911 118.700 0.160 0.000 2.220 202 N HA 0.259 4.999 4.740 -0.000 0.000 0.182 202 N C 0.047 175.640 175.510 0.138 0.000 1.023 202 N CA 0.481 53.606 53.050 0.126 0.000 0.856 202 N CB 0.343 38.892 38.487 0.104 0.000 0.997 202 N HN 0.668 nan 8.380 nan 0.000 0.429 203 L N -1.220 120.098 121.223 0.159 0.000 2.549 203 L HA 0.432 4.772 4.340 -0.000 0.000 0.259 203 L C -1.943 175.081 176.870 0.257 0.000 0.934 203 L CA -0.901 54.053 54.840 0.190 0.000 0.865 203 L CB 1.311 43.457 42.059 0.145 0.000 1.352 203 L HN -0.139 nan 8.230 nan 0.000 0.410 204 F N 5.272 125.294 119.950 0.119 0.000 2.385 204 F HA 0.612 5.139 4.527 -0.000 0.000 0.360 204 F C -1.419 174.477 175.800 0.160 0.000 1.122 204 F CA -0.930 57.138 58.000 0.113 0.000 1.090 204 F CB 1.134 40.170 39.000 0.061 0.000 1.150 204 F HN 0.438 nan 8.300 nan 0.000 0.472 205 F N 5.767 125.412 119.950 -0.508 0.000 2.495 205 F HA 0.695 5.222 4.527 0.000 0.000 0.327 205 F C -0.626 174.782 175.800 -0.653 0.000 1.103 205 F CA -0.126 57.590 58.000 -0.473 0.000 0.949 205 F CB 1.716 40.604 39.000 -0.187 0.000 1.142 205 F HN 0.601 nan 8.300 nan 0.000 0.457 206 T N 4.512 118.200 114.554 -1.444 0.000 2.831 206 T HA 0.288 4.638 4.350 -0.000 0.000 0.333 206 T C -1.864 172.340 174.700 -0.827 0.000 1.684 206 T CA -0.819 60.668 62.100 -1.020 0.000 1.049 206 T CB 1.170 69.626 68.868 -0.687 0.000 1.518 206 T HN 0.796 nan 8.240 nan 0.000 0.491 207 E N 1.036 120.952 120.200 -0.473 0.000 2.222 207 E HA 0.710 5.060 4.350 -0.000 0.000 0.267 207 E C -0.981 175.544 176.600 -0.124 0.000 0.963 207 E CA -0.998 55.249 56.400 -0.255 0.000 0.837 207 E CB 1.970 31.621 29.700 -0.082 0.000 1.183 207 E HN 0.474 nan 8.360 nan 0.000 0.403 208 S N 1.878 117.541 115.700 -0.062 0.000 2.599 208 S HA 0.339 4.809 4.470 -0.000 0.000 0.269 208 S C -2.853 171.751 174.600 0.007 0.000 1.135 208 S CA -1.049 57.134 58.200 -0.029 0.000 1.027 208 S CB 1.124 64.302 63.200 -0.038 0.000 1.129 208 S HN 0.317 nan 8.310 nan 0.000 0.458 209 P HA 0.245 nan 4.420 nan 0.000 0.271 209 P C -0.130 177.120 177.300 -0.083 0.000 1.244 209 P CA -0.087 62.970 63.100 -0.071 0.000 0.793 209 P CB 0.465 32.057 31.700 -0.179 0.000 0.984 210 T N 0.191 114.657 114.554 -0.148 0.000 2.936 210 T HA 0.362 4.712 4.350 -0.000 0.000 0.282 210 T C -0.290 174.233 174.700 -0.294 0.000 1.003 210 T CA -0.406 61.633 62.100 -0.101 0.000 1.005 210 T CB 0.105 68.965 68.868 -0.013 0.000 1.097 210 T HN 0.344 nan 8.240 nan 0.000 0.532 211 N N 1.161 119.820 118.700 -0.068 0.000 2.372 211 N HA 0.490 5.230 4.740 -0.000 0.000 0.291 211 N C -2.103 173.320 175.510 -0.145 0.000 1.024 211 N CA -1.924 51.082 53.050 -0.073 0.000 0.873 211 N CB 1.926 40.652 38.487 0.397 0.000 1.206 211 N HN 0.201 nan 8.380 nan 0.000 0.486 212 P HA 0.209 nan 4.420 nan 0.000 0.275 212 P C -0.181 176.754 177.300 -0.609 0.000 1.310 212 P CA 0.138 62.935 63.100 -0.504 0.000 0.904 212 P CB 0.128 31.508 31.700 -0.534 0.000 1.381 213 F N 0.403 120.183 119.950 -0.283 0.000 2.769 213 F HA 0.244 4.771 4.527 -0.000 0.000 0.304 213 F C 1.139 176.894 175.800 -0.075 0.000 1.158 213 F CA -0.443 57.362 58.000 -0.326 0.000 1.398 213 F CB -1.119 37.653 39.000 -0.379 0.000 1.094 213 F HN -0.299 nan 8.300 nan 0.000 0.553 214 L N 0.267 121.430 121.223 -0.099 0.000 3.941 214 L HA -0.316 4.024 4.340 -0.000 0.000 0.455 214 L C 0.484 177.406 176.870 0.086 0.000 1.179 214 L CA 0.190 54.937 54.840 -0.155 0.000 0.782 214 L CB -1.478 40.465 42.059 -0.194 0.000 1.679 214 L HN 0.125 nan 8.230 nan 0.000 0.871 215 R N -0.223 120.357 120.500 0.133 0.000 2.594 215 R HA 0.462 4.802 4.340 -0.000 0.000 0.272 215 R C 0.017 176.379 176.300 0.105 0.000 1.074 215 R CA -0.203 56.016 56.100 0.198 0.000 1.105 215 R CB 0.922 31.294 30.300 0.120 0.000 1.008 215 R HN 0.280 nan 8.270 nan 0.000 0.472 216 C N 1.263 120.640 119.300 0.129 0.000 2.493 216 C HA 0.603 5.063 4.460 -0.000 0.000 0.326 216 C C 0.132 175.143 174.990 0.036 0.000 1.200 216 C CA -0.837 58.208 59.018 0.045 0.000 1.739 216 C CB 1.862 29.610 27.740 0.014 0.000 2.300 216 C HN 0.454 nan 8.230 nan 0.000 0.500 217 V N 1.665 121.593 119.914 0.025 0.000 2.459 217 V HA 0.270 4.390 4.120 -0.000 0.000 0.295 217 V C -0.085 176.021 176.094 0.021 0.000 1.029 217 V CA -0.085 62.242 62.300 0.044 0.000 0.874 217 V CB 1.722 33.601 31.823 0.094 0.000 0.985 217 V HN 0.907 nan 8.190 nan 0.000 0.438 218 D N 4.099 124.506 120.400 0.012 0.000 2.429 218 D HA 0.100 4.740 4.640 -0.000 0.000 0.253 218 D C 1.178 177.485 176.300 0.012 0.000 1.294 218 D CA 0.315 54.315 54.000 -0.001 0.000 1.063 218 D CB 0.388 41.188 40.800 -0.000 0.000 1.096 218 D HN 0.492 nan 8.370 nan 0.000 0.516 219 I N 2.169 122.747 120.570 0.014 0.000 2.151 219 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 219 I C 2.384 178.502 176.117 0.002 0.000 1.080 219 I CA 1.072 62.384 61.300 0.020 0.000 1.339 219 I CB -0.105 37.901 38.000 0.011 0.000 1.039 219 I HN 0.456 nan 8.210 nan 0.000 0.409 220 E N 0.705 120.904 120.200 -0.002 0.000 2.049 220 E HA -0.292 4.058 4.350 -0.000 0.000 0.198 220 E C 2.190 178.779 176.600 -0.020 0.000 1.007 220 E CA 1.782 58.178 56.400 -0.006 0.000 0.809 220 E CB -0.117 29.584 29.700 0.001 0.000 0.749 220 E HN 0.298 nan 8.360 nan 0.000 0.450 221 L N 0.601 121.814 121.223 -0.017 0.000 1.955 221 L HA -0.179 4.161 4.340 -0.000 0.000 0.213 221 L C 2.448 179.282 176.870 -0.059 0.000 1.072 221 L CA 1.541 56.364 54.840 -0.028 0.000 0.755 221 L CB -0.943 41.106 42.059 -0.017 0.000 0.888 221 L HN 0.020 nan 8.230 nan 0.000 0.432 222 V N -0.326 119.551 119.914 -0.063 0.000 2.313 222 V HA -0.390 3.730 4.120 -0.000 0.000 0.253 222 V C 2.655 178.664 176.094 -0.141 0.000 1.070 222 V CA 2.154 64.385 62.300 -0.116 0.000 1.057 222 V CB -0.713 31.089 31.823 -0.035 0.000 0.653 222 V HN 0.633 nan 8.190 nan 0.000 0.450 223 S N -1.179 114.442 115.700 -0.133 0.000 2.356 223 S HA -0.262 4.208 4.470 -0.000 0.000 0.223 223 S C 1.964 176.345 174.600 -0.365 0.000 1.032 223 S CA 1.858 59.869 58.200 -0.316 0.000 1.005 223 S CB -0.299 62.750 63.200 -0.251 0.000 0.867 223 S HN 0.562 nan 8.310 nan 0.000 0.449 224 K N 0.994 121.300 120.400 -0.156 0.000 2.009 224 K HA -0.055 4.265 4.320 -0.000 0.000 0.210 224 K C 2.022 178.593 176.600 -0.048 0.000 1.049 224 K CA 1.270 57.521 56.287 -0.061 0.000 0.929 224 K CB -0.378 32.108 32.500 -0.024 0.000 0.714 224 K HN 0.253 nan 8.250 nan 0.000 0.440 225 L N 0.287 121.466 121.223 -0.073 0.000 2.012 225 L HA -0.319 4.021 4.340 -0.000 0.000 0.210 225 L C 2.679 179.519 176.870 -0.049 0.000 1.073 225 L CA 1.325 56.127 54.840 -0.063 0.000 0.748 225 L CB -0.810 41.190 42.059 -0.098 0.000 0.891 225 L HN 0.408 nan 8.230 nan 0.000 0.431 226 C N -0.746 118.500 119.300 -0.089 0.000 2.413 226 C HA -0.201 4.259 4.460 -0.000 0.000 0.278 226 C C 2.628 177.673 174.990 0.091 0.000 1.224 226 C CA 0.811 59.814 59.018 -0.026 0.000 1.732 226 C CB -1.341 26.373 27.740 -0.042 0.000 2.050 226 C HN 0.512 nan 8.230 nan 0.000 0.463 227 H N -0.203 118.885 119.070 0.031 0.000 2.457 227 H HA -0.180 4.376 4.556 -0.000 0.000 0.297 227 H C 2.267 177.608 175.328 0.022 0.000 1.092 227 H CA 1.257 57.325 56.048 0.032 0.000 1.309 227 H CB -0.079 29.701 29.762 0.031 0.000 1.382 227 H HN 0.619 nan 8.280 nan 0.000 0.535 228 E N 0.713 120.991 120.200 0.131 0.000 2.150 228 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 228 E C 1.240 177.875 176.600 0.058 0.000 0.985 228 E CA 0.738 57.182 56.400 0.073 0.000 0.814 228 E CB 0.324 30.048 29.700 0.040 0.000 0.752 228 E HN 0.279 nan 8.360 nan 0.000 0.466 229 K N -1.019 119.417 120.400 0.061 0.000 2.372 229 K HA 0.128 4.448 4.320 -0.000 0.000 0.200 229 K C 0.787 177.426 176.600 0.065 0.000 1.022 229 K CA 0.659 56.976 56.287 0.050 0.000 1.125 229 K CB 1.377 33.900 32.500 0.037 0.000 0.855 229 K HN 0.258 nan 8.250 nan 0.000 0.524 230 G N 1.345 110.197 108.800 0.086 0.000 2.159 230 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.256 230 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.256 230 G C 0.342 175.310 174.900 0.113 0.000 0.977 230 G CA 0.291 45.442 45.100 0.084 0.000 0.652 230 G HN 0.507 nan 8.290 nan 0.000 0.531 231 A N -0.257 122.649 122.820 0.143 0.000 2.332 231 A HA 0.781 5.101 4.320 -0.000 0.000 0.258 231 A C 0.520 178.245 177.584 0.235 0.000 1.087 231 A CA -0.130 52.007 52.037 0.166 0.000 0.802 231 A CB 0.611 19.703 19.000 0.152 0.000 1.042 231 A HN 0.768 nan 8.150 nan 0.000 0.489 232 L N 1.138 122.489 121.223 0.214 0.000 2.344 232 L HA 0.539 4.879 4.340 -0.000 0.000 0.272 232 L C -0.832 176.186 176.870 0.246 0.000 1.035 232 L CA -0.752 54.229 54.840 0.234 0.000 0.807 232 L CB 1.829 43.986 42.059 0.164 0.000 1.237 232 L HN 0.439 nan 8.230 nan 0.000 0.442 233 V N 1.464 121.523 119.914 0.241 0.000 2.487 233 V HA 0.308 4.428 4.120 -0.000 0.000 0.298 233 V C -0.662 175.512 176.094 0.132 0.000 1.028 233 V CA -0.623 61.797 62.300 0.199 0.000 0.860 233 V CB 1.770 33.680 31.823 0.144 0.000 0.991 233 V HN 0.835 nan 8.190 nan 0.000 0.427 234 C N 7.396 126.741 119.300 0.075 0.000 2.346 234 C HA 0.687 5.147 4.460 -0.000 0.000 0.326 234 C C -0.652 174.262 174.990 -0.128 0.000 1.224 234 C CA -0.440 58.619 59.018 0.068 0.000 1.408 234 C CB -0.236 27.651 27.740 0.246 0.000 2.089 234 C HN 0.736 nan 8.230 nan 0.000 0.456 235 I N 4.792 125.288 120.570 -0.124 0.000 2.412 235 I HA 0.343 4.513 4.170 -0.000 0.000 0.296 235 I C -0.039 175.938 176.117 -0.233 0.000 0.987 235 I CA 0.095 61.254 61.300 -0.235 0.000 1.180 235 I CB 1.645 39.566 38.000 -0.132 0.000 1.340 235 I HN 0.649 nan 8.210 nan 0.000 0.455 236 D N 4.622 124.828 120.400 -0.324 0.000 2.485 236 D HA 0.312 4.952 4.640 -0.000 0.000 0.221 236 D C 0.849 177.004 176.300 -0.241 0.000 1.112 236 D CA -0.281 53.569 54.000 -0.250 0.000 0.911 236 D CB 0.922 41.602 40.800 -0.200 0.000 1.019 236 D HN 0.722 nan 8.370 nan 0.000 0.516 237 G N 2.580 111.128 108.800 -0.420 0.000 3.474 237 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.269 237 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.269 237 G C 1.239 175.977 174.900 -0.271 0.000 1.339 237 G CA -0.134 44.764 45.100 -0.336 0.000 1.258 237 G HN 0.437 nan 8.290 nan 0.000 0.560 238 T N 0.869 115.337 114.554 -0.143 0.000 2.622 238 T HA -0.176 4.174 4.350 -0.000 0.000 0.266 238 T C 1.885 176.767 174.700 0.303 0.000 1.047 238 T CA 1.112 63.267 62.100 0.092 0.000 1.159 238 T CB -0.294 68.563 68.868 -0.018 0.000 0.863 238 T HN 0.311 nan 8.240 nan 0.000 0.422 239 F N 1.392 121.511 119.950 0.282 0.000 2.216 239 F HA 0.055 4.582 4.527 -0.000 0.000 0.300 239 F C 2.509 178.354 175.800 0.076 0.000 1.085 239 F CA 0.708 58.878 58.000 0.283 0.000 1.326 239 F CB -0.655 38.402 39.000 0.095 0.000 1.027 239 F HN 0.143 nan 8.300 nan 0.000 0.497 240 A N -1.261 121.688 122.820 0.216 0.000 1.832 240 A HA 0.123 4.443 4.320 -0.000 0.000 0.214 240 A C 0.882 178.466 177.584 -0.001 0.000 1.204 240 A CA 1.571 53.646 52.037 0.063 0.000 0.606 240 A CB -0.683 18.350 19.000 0.054 0.000 0.849 240 A HN 0.251 nan 8.150 nan 0.000 0.445 241 T N -1.794 112.850 114.554 0.149 0.000 0.541 241 T HA -0.059 4.291 4.350 -0.000 0.000 0.774 241 T C -2.588 172.171 174.700 0.098 0.000 0.992 241 T CA 0.102 62.273 62.100 0.118 0.000 4.077 241 T CB -0.435 68.375 68.868 -0.096 0.000 2.303 241 T HN 0.238 nan 8.240 nan 0.000 0.398 242 P HA 0.043 nan 4.420 nan 0.000 0.236 242 P C 1.376 178.658 177.300 -0.029 0.000 1.172 242 P CA 0.827 63.916 63.100 -0.018 0.000 0.759 242 P CB 0.066 31.689 31.700 -0.128 0.000 0.843 243 L N -0.965 120.234 121.223 -0.041 0.000 2.253 243 L HA 0.095 4.435 4.340 -0.000 0.000 0.205 243 L C 1.969 178.800 176.870 -0.065 0.000 1.078 243 L CA 0.754 55.565 54.840 -0.048 0.000 0.805 243 L CB -0.647 41.387 42.059 -0.042 0.000 0.963 243 L HN -0.087 nan 8.230 nan 0.000 0.459 244 N N 0.294 118.946 118.700 -0.081 0.000 2.463 244 N HA -0.026 4.714 4.740 -0.000 0.000 0.181 244 N C 0.121 175.570 175.510 -0.101 0.000 1.078 244 N CA 0.295 53.272 53.050 -0.122 0.000 0.902 244 N CB 0.365 38.760 38.487 -0.153 0.000 0.970 244 N HN 0.499 nan 8.380 nan 0.000 0.451 245 Q N -1.233 118.538 119.800 -0.050 0.000 2.666 245 Q HA 0.204 4.544 4.340 -0.000 0.000 0.276 245 Q C -1.808 174.192 176.000 0.000 0.000 0.952 245 Q CA -0.848 54.937 55.803 -0.031 0.000 0.850 245 Q CB 0.958 29.679 28.738 -0.029 0.000 1.512 245 Q HN -0.258 nan 8.270 nan 0.000 0.395 246 K N 1.681 122.081 120.400 0.000 0.000 2.533 246 K HA 0.389 4.709 4.320 -0.000 0.000 0.207 246 K C 0.452 177.065 176.600 0.020 0.000 1.052 246 K CA 0.289 56.585 56.287 0.015 0.000 1.030 246 K CB 1.307 33.809 32.500 0.005 0.000 1.522 246 K HN 0.726 nan 8.250 nan 0.000 0.543 247 A N 2.000 124.837 122.820 0.028 0.000 1.997 247 A HA -0.181 4.139 4.320 -0.000 0.000 0.221 247 A C 1.942 179.546 177.584 0.033 0.000 1.172 247 A CA 1.412 53.462 52.037 0.022 0.000 0.645 247 A CB -0.393 18.614 19.000 0.012 0.000 0.813 247 A HN 0.576 nan 8.150 nan 0.000 0.454 248 L N -1.369 119.878 121.223 0.040 0.000 2.093 248 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 248 L C 3.033 179.928 176.870 0.042 0.000 1.085 248 L CA 1.035 55.902 54.840 0.046 0.000 0.755 248 L CB -0.445 41.639 42.059 0.043 0.000 0.904 248 L HN 0.471 nan 8.230 nan 0.000 0.435 249 A N -0.424 122.414 122.820 0.030 0.000 2.014 249 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 249 A C 2.080 179.680 177.584 0.027 0.000 1.163 249 A CA 0.788 52.840 52.037 0.025 0.000 0.652 249 A CB -0.386 18.622 19.000 0.014 0.000 0.808 249 A HN 0.369 nan 8.150 nan 0.000 0.449 250 L N -1.552 119.685 121.223 0.024 0.000 2.552 250 L HA 0.104 4.444 4.340 -0.000 0.000 0.227 250 L C 1.753 178.641 176.870 0.029 0.000 1.146 250 L CA 0.815 55.667 54.840 0.021 0.000 0.858 250 L CB -0.153 41.913 42.059 0.012 0.000 0.969 250 L HN 0.615 nan 8.230 nan 0.000 0.451 251 G N -0.875 107.956 108.800 0.051 0.000 2.296 251 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.188 251 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.188 251 G C 0.431 175.399 174.900 0.114 0.000 1.000 251 G CA -0.173 44.977 45.100 0.082 0.000 0.672 251 G HN 0.398 nan 8.290 nan 0.000 0.483 252 A N 0.614 123.480 122.820 0.076 0.000 2.483 252 A HA 0.506 4.826 4.320 -0.000 0.000 0.238 252 A C 1.187 178.853 177.584 0.137 0.000 1.070 252 A CA 1.044 53.134 52.037 0.089 0.000 0.770 252 A CB 0.265 19.295 19.000 0.051 0.000 1.008 252 A HN 0.220 nan 8.150 nan 0.000 0.497 253 D N 0.381 120.883 120.400 0.170 0.000 2.162 253 D HA 0.115 4.755 4.640 -0.000 0.000 0.205 253 D C 0.128 176.485 176.300 0.094 0.000 0.964 253 D CA 1.275 55.364 54.000 0.148 0.000 0.847 253 D CB 0.042 40.945 40.800 0.172 0.000 0.988 253 D HN 0.462 nan 8.370 nan 0.000 0.480 254 L N 0.108 121.384 121.223 0.089 0.000 2.371 254 L HA 0.493 4.833 4.340 -0.000 0.000 0.262 254 L C -0.822 176.083 176.870 0.058 0.000 1.006 254 L CA -0.887 53.995 54.840 0.070 0.000 0.818 254 L CB 3.362 45.465 42.059 0.073 0.000 1.354 254 L HN -0.307 nan 8.230 nan 0.000 0.415 255 V N 3.794 123.742 119.914 0.056 0.000 2.569 255 V HA 0.683 4.803 4.120 -0.000 0.000 0.301 255 V C -1.223 174.910 176.094 0.064 0.000 1.044 255 V CA -0.441 61.882 62.300 0.038 0.000 0.874 255 V CB 1.887 33.752 31.823 0.070 0.000 1.002 255 V HN 0.630 nan 8.190 nan 0.000 0.424 256 L N 5.180 126.402 121.223 -0.002 0.000 2.333 256 L HA 0.833 5.173 4.340 -0.000 0.000 0.269 256 L C -0.415 176.387 176.870 -0.114 0.000 1.010 256 L CA 0.033 54.891 54.840 0.029 0.000 0.818 256 L CB 2.133 44.220 42.059 0.047 0.000 1.306 256 L HN 0.701 nan 8.230 nan 0.000 0.430 257 H N 0.274 119.335 119.070 -0.014 0.000 2.949 257 H HA 0.499 5.055 4.556 -0.000 0.000 0.310 257 H C -1.065 174.223 175.328 -0.066 0.000 1.405 257 H CA -0.838 55.195 56.048 -0.025 0.000 1.253 257 H CB 2.188 31.943 29.762 -0.013 0.000 1.932 257 H HN 0.667 nan 8.280 nan 0.000 0.602 258 S N 0.224 115.960 115.700 0.059 0.000 2.259 258 S HA 0.355 4.825 4.470 -0.000 0.000 0.181 258 S C 0.880 175.433 174.600 -0.078 0.000 1.589 258 S CA -0.003 58.152 58.200 -0.076 0.000 1.234 258 S CB -0.121 62.960 63.200 -0.199 0.000 1.119 258 S HN 0.718 nan 8.310 nan 0.000 0.458 259 A N 2.587 125.378 122.820 -0.048 0.000 2.159 259 A HA -0.105 4.215 4.320 -0.000 0.000 0.222 259 A C 2.012 179.533 177.584 -0.105 0.000 1.163 259 A CA 2.396 54.398 52.037 -0.059 0.000 0.664 259 A CB -1.115 17.849 19.000 -0.059 0.000 0.803 259 A HN 0.715 nan 8.150 nan 0.000 0.470 260 T N -0.193 114.270 114.554 -0.152 0.000 2.849 260 T HA -0.120 4.230 4.350 -0.000 0.000 0.270 260 T C 1.712 176.241 174.700 -0.284 0.000 1.066 260 T CA 1.546 63.527 62.100 -0.199 0.000 1.130 260 T CB -0.049 68.683 68.868 -0.227 0.000 0.864 260 T HN 0.553 nan 8.240 nan 0.000 0.481 261 K N 0.453 120.644 120.400 -0.347 0.000 2.564 261 K HA 0.240 4.560 4.320 -0.000 0.000 0.204 261 K C 1.806 178.163 176.600 -0.404 0.000 1.073 261 K CA 0.535 56.496 56.287 -0.543 0.000 1.137 261 K CB -0.873 31.164 32.500 -0.772 0.000 1.490 261 K HN 0.225 nan 8.250 nan 0.000 0.466 262 F N 1.789 121.696 119.950 -0.072 0.000 2.219 262 F HA 0.089 4.616 4.527 0.000 0.000 0.294 262 F C 2.444 178.233 175.800 -0.020 0.000 1.086 262 F CA 0.560 58.559 58.000 -0.002 0.000 1.330 262 F CB -0.681 38.358 39.000 0.064 0.000 1.047 262 F HN -0.025 nan 8.300 nan 0.000 0.495 263 L N -0.377 120.927 121.223 0.134 0.000 2.013 263 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 263 L C 2.691 179.578 176.870 0.028 0.000 1.073 263 L CA 1.666 56.531 54.840 0.042 0.000 0.753 263 L CB -1.388 40.656 42.059 -0.025 0.000 0.890 263 L HN 0.284 nan 8.230 nan 0.000 0.432 264 G N -1.588 107.214 108.800 0.003 0.000 2.404 264 G HA2 0.056 4.016 3.960 -0.000 0.000 0.214 264 G HA3 0.056 4.016 3.960 -0.000 0.000 0.214 264 G C 1.332 176.298 174.900 0.110 0.000 1.189 264 G CA 0.833 45.948 45.100 0.024 0.000 0.789 264 G HN 0.564 nan 8.290 nan 0.000 0.533 265 G N -0.900 107.906 108.800 0.011 0.000 2.189 265 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.267 265 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.267 265 G C 0.762 175.520 174.900 -0.237 0.000 0.975 265 G CA 1.264 46.319 45.100 -0.073 0.000 0.644 265 G HN 0.711 nan 8.290 nan 0.000 0.537 266 H N -0.340 118.697 119.070 -0.055 0.000 2.784 266 H HA 0.288 4.844 4.556 -0.000 0.000 0.273 266 H C 1.174 176.461 175.328 -0.069 0.000 1.112 266 H CA -0.053 55.968 56.048 -0.045 0.000 1.162 266 H CB 0.404 30.145 29.762 -0.034 0.000 1.586 266 H HN 0.310 nan 8.280 nan 0.000 0.548 267 N N 2.053 120.737 118.700 -0.027 0.000 2.738 267 N HA -0.158 4.582 4.740 -0.000 0.000 0.249 267 N C -0.661 174.813 175.510 -0.061 0.000 1.047 267 N CA 1.395 54.395 53.050 -0.083 0.000 0.707 267 N CB -1.113 37.311 38.487 -0.106 0.000 0.937 267 N HN 0.743 nan 8.380 nan 0.000 0.545 268 D N -2.371 118.007 120.400 -0.038 0.000 2.563 268 D HA 0.321 4.961 4.640 -0.000 0.000 0.256 268 D C 0.033 176.304 176.300 -0.048 0.000 1.400 268 D CA -0.229 53.747 54.000 -0.040 0.000 0.800 268 D CB 0.089 40.879 40.800 -0.017 0.000 1.145 268 D HN 0.112 nan 8.370 nan 0.000 0.501 269 V N 0.204 120.081 119.914 -0.060 0.000 3.108 269 V HA 0.399 4.519 4.120 -0.000 0.000 0.287 269 V C -1.989 174.057 176.094 -0.081 0.000 1.436 269 V CA -0.828 61.435 62.300 -0.062 0.000 1.001 269 V CB 2.057 33.852 31.823 -0.048 0.000 1.141 269 V HN 0.128 nan 8.190 nan 0.000 0.443 270 L N 5.014 126.190 121.223 -0.078 0.000 2.331 270 L HA 1.042 5.382 4.340 -0.000 0.000 0.275 270 L C 0.033 176.857 176.870 -0.077 0.000 1.022 270 L CA -0.399 54.386 54.840 -0.091 0.000 0.812 270 L CB 1.663 43.670 42.059 -0.088 0.000 1.257 270 L HN 1.002 nan 8.230 nan 0.000 0.435 271 A N 0.954 123.723 122.820 -0.085 0.000 2.599 271 A HA 0.718 5.038 4.320 -0.000 0.000 0.294 271 A C -0.718 176.821 177.584 -0.075 0.000 1.055 271 A CA -0.173 51.822 52.037 -0.071 0.000 0.683 271 A CB 1.444 20.406 19.000 -0.063 0.000 1.278 271 A HN 0.777 nan 8.150 nan 0.000 0.412 272 G N -0.805 107.954 108.800 -0.070 0.000 2.441 272 G HA2 0.572 4.532 3.960 -0.000 0.000 0.334 272 G HA3 0.572 4.532 3.960 -0.000 0.000 0.334 272 G C -0.907 173.959 174.900 -0.057 0.000 1.161 272 G CA -0.453 44.604 45.100 -0.071 0.000 0.935 272 G HN 1.329 nan 8.290 nan 0.000 0.488 273 C N 1.184 120.467 119.300 -0.027 0.000 2.608 273 C HA 0.698 5.158 4.460 -0.000 0.000 0.325 273 C C -0.772 174.232 174.990 0.023 0.000 1.147 273 C CA -0.591 58.427 59.018 0.001 0.000 1.359 273 C CB -0.060 27.710 27.740 0.050 0.000 1.912 273 C HN 0.589 nan 8.230 nan 0.000 0.466 274 I N 4.816 125.387 120.570 0.002 0.000 2.529 274 I HA 0.329 4.499 4.170 -0.000 0.000 0.284 274 I C -0.351 175.776 176.117 0.015 0.000 1.088 274 I CA 0.161 61.468 61.300 0.013 0.000 1.062 274 I CB 1.893 39.879 38.000 -0.023 0.000 1.218 274 I HN 0.550 nan 8.210 nan 0.000 0.442 275 S N 3.542 119.267 115.700 0.043 0.000 2.532 275 S HA 0.985 5.455 4.470 -0.000 0.000 0.301 275 S C 0.080 174.702 174.600 0.037 0.000 1.083 275 S CA -0.714 57.505 58.200 0.032 0.000 1.025 275 S CB 2.388 65.610 63.200 0.037 0.000 1.056 275 S HN 0.967 nan 8.310 nan 0.000 0.494 276 G N 1.418 110.234 108.800 0.028 0.000 2.325 276 G HA2 0.490 4.450 3.960 -0.000 0.000 0.295 276 G HA3 0.490 4.450 3.960 -0.000 0.000 0.295 276 G C -3.559 171.356 174.900 0.024 0.000 1.274 276 G CA -0.770 44.349 45.100 0.032 0.000 0.857 276 G HN 0.484 nan 8.290 nan 0.000 0.499 277 P HA 0.258 nan 4.420 nan 0.000 0.272 277 P C 1.035 178.344 177.300 0.014 0.000 1.223 277 P CA -0.435 62.675 63.100 0.018 0.000 0.784 277 P CB 1.678 33.386 31.700 0.015 0.000 0.923 278 L N 2.133 123.364 121.223 0.012 0.000 1.970 278 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 278 L C 2.705 179.579 176.870 0.008 0.000 1.071 278 L CA 1.963 56.810 54.840 0.011 0.000 0.751 278 L CB -0.596 41.470 42.059 0.012 0.000 0.889 278 L HN 0.443 nan 8.230 nan 0.000 0.432 279 K N -0.444 119.959 120.400 0.006 0.000 2.144 279 K HA -0.252 4.068 4.320 -0.000 0.000 0.209 279 K C 1.960 178.563 176.600 0.005 0.000 1.047 279 K CA 1.795 58.084 56.287 0.004 0.000 0.927 279 K CB -0.153 32.348 32.500 0.002 0.000 0.716 279 K HN 0.360 nan 8.250 nan 0.000 0.454 280 L N -0.516 120.712 121.223 0.009 0.000 2.116 280 L HA -0.107 4.233 4.340 -0.000 0.000 0.200 280 L C 2.413 179.287 176.870 0.007 0.000 1.084 280 L CA 0.551 55.398 54.840 0.012 0.000 0.766 280 L CB -0.571 41.500 42.059 0.021 0.000 0.930 280 L HN 0.018 nan 8.230 nan 0.000 0.453 281 V N 0.310 120.227 119.914 0.006 0.000 2.453 281 V HA -0.315 3.805 4.120 -0.000 0.000 0.252 281 V C 2.784 178.868 176.094 -0.016 0.000 1.068 281 V CA 2.361 64.658 62.300 -0.005 0.000 1.070 281 V CB -0.193 31.628 31.823 -0.002 0.000 0.664 281 V HN 0.708 nan 8.190 nan 0.000 0.461 282 S N -1.253 114.442 115.700 -0.009 0.000 2.383 282 S HA -0.201 4.269 4.470 -0.000 0.000 0.227 282 S C 1.893 176.476 174.600 -0.027 0.000 1.026 282 S CA 1.325 59.515 58.200 -0.017 0.000 0.981 282 S CB -0.531 62.666 63.200 -0.004 0.000 0.818 282 S HN 0.688 nan 8.310 nan 0.000 0.472 283 E N 1.317 121.508 120.200 -0.014 0.000 2.110 283 E HA -0.043 4.307 4.350 -0.000 0.000 0.193 283 E C 2.031 178.623 176.600 -0.013 0.000 0.988 283 E CA 1.165 57.559 56.400 -0.009 0.000 0.804 283 E CB -0.345 29.357 29.700 0.003 0.000 0.745 283 E HN 0.671 nan 8.360 nan 0.000 0.458 284 I N 0.310 120.869 120.570 -0.018 0.000 2.233 284 I HA -0.229 3.941 4.170 -0.000 0.000 0.243 284 I C 2.694 178.796 176.117 -0.025 0.000 1.093 284 I CA 0.856 62.146 61.300 -0.017 0.000 1.380 284 I CB -0.258 37.724 38.000 -0.031 0.000 1.067 284 I HN -0.008 nan 8.210 nan 0.000 0.413 285 R N 1.510 121.968 120.500 -0.069 0.000 2.139 285 R HA -0.226 4.114 4.340 -0.000 0.000 0.243 285 R C 1.957 178.085 176.300 -0.288 0.000 1.145 285 R CA 1.948 57.960 56.100 -0.146 0.000 0.976 285 R CB -0.270 29.929 30.300 -0.168 0.000 0.866 285 R HN 0.313 nan 8.270 nan 0.000 0.449 286 N N 0.230 118.830 118.700 -0.166 0.000 2.080 286 N HA -0.154 4.586 4.740 -0.000 0.000 0.189 286 N C 1.451 176.965 175.510 0.007 0.000 1.036 286 N CA 1.315 54.304 53.050 -0.101 0.000 0.846 286 N CB -0.389 38.080 38.487 -0.029 0.000 1.015 286 N HN 0.205 nan 8.380 nan 0.000 0.423 287 L N 0.402 121.645 121.223 0.033 0.000 2.201 287 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 287 L C 2.089 179.029 176.870 0.117 0.000 1.105 287 L CA 1.661 56.544 54.840 0.071 0.000 0.775 287 L CB -0.803 41.292 42.059 0.060 0.000 0.913 287 L HN 0.281 nan 8.230 nan 0.000 0.440 288 H N -1.058 118.015 119.070 0.005 0.000 2.353 288 H HA -0.171 4.385 4.556 0.000 0.000 0.300 288 H C 2.018 177.456 175.328 0.183 0.000 1.090 288 H CA 2.316 58.392 56.048 0.046 0.000 1.327 288 H CB -0.338 29.420 29.762 -0.007 0.000 1.383 288 H HN 0.598 nan 8.280 nan 0.000 0.508 289 H N -1.147 117.956 119.070 0.056 0.000 2.543 289 H HA -0.038 4.518 4.556 -0.000 0.000 0.286 289 H C 1.763 177.171 175.328 0.134 0.000 1.037 289 H CA 0.802 56.922 56.048 0.120 0.000 1.250 289 H CB 0.349 30.248 29.762 0.230 0.000 1.373 289 H HN 0.386 nan 8.280 nan 0.000 0.580 290 I N -0.260 120.425 120.570 0.191 0.000 2.899 290 I HA -0.142 4.028 4.170 -0.000 0.000 0.257 290 I C 1.790 177.955 176.117 0.080 0.000 1.115 290 I CA 0.313 61.695 61.300 0.136 0.000 1.451 290 I CB 0.174 38.240 38.000 0.110 0.000 1.251 290 I HN 0.158 nan 8.210 nan 0.000 0.456 291 L N 1.042 122.303 121.223 0.063 0.000 2.265 291 L HA -0.030 4.310 4.340 -0.000 0.000 0.215 291 L C 1.226 178.105 176.870 0.015 0.000 1.117 291 L CA 0.892 55.761 54.840 0.049 0.000 0.782 291 L CB -1.083 41.018 42.059 0.069 0.000 0.914 291 L HN 0.554 nan 8.230 nan 0.000 0.441 292 G N 0.594 109.367 108.800 -0.045 0.000 2.333 292 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.296 292 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.296 292 G C 0.532 175.394 174.900 -0.063 0.000 1.059 292 G CA 0.136 45.182 45.100 -0.090 0.000 1.050 292 G HN 0.534 nan 8.290 nan 0.000 0.508 293 G N -0.458 108.321 108.800 -0.035 0.000 3.949 293 G HA2 0.684 4.644 3.960 -0.000 0.000 0.295 293 G HA3 0.684 4.644 3.960 -0.000 0.000 0.295 293 G C 0.821 175.852 174.900 0.219 0.000 1.286 293 G CA 0.891 46.062 45.100 0.119 0.000 1.171 293 G HN 1.648 nan 8.290 nan 0.000 0.586 294 A N 0.140 123.000 122.820 0.067 0.000 2.520 294 A HA 0.432 4.752 4.320 -0.000 0.000 0.235 294 A C -0.002 177.614 177.584 0.053 0.000 1.065 294 A CA -0.047 52.042 52.037 0.086 0.000 0.764 294 A CB 0.544 19.517 19.000 -0.045 0.000 1.002 294 A HN 0.718 nan 8.150 nan 0.000 0.502 295 L N 2.571 123.822 121.223 0.047 0.000 2.289 295 L HA 0.286 4.626 4.340 -0.000 0.000 0.285 295 L C 0.467 177.320 176.870 -0.029 0.000 1.049 295 L CA -0.397 54.444 54.840 0.001 0.000 0.804 295 L CB 0.914 42.970 42.059 -0.006 0.000 1.195 295 L HN 0.823 nan 8.230 nan 0.000 0.428 296 N N 5.337 124.015 118.700 -0.036 0.000 2.513 296 N HA 0.109 4.849 4.740 -0.000 0.000 0.268 296 N C -1.925 173.562 175.510 -0.039 0.000 1.180 296 N CA -1.128 51.894 53.050 -0.047 0.000 0.948 296 N CB 1.641 40.100 38.487 -0.045 0.000 1.083 296 N HN 0.475 nan 8.380 nan 0.000 0.455 297 P HA -0.127 nan 4.420 nan 0.000 0.216 297 P C 0.854 178.155 177.300 0.002 0.000 1.150 297 P CA 1.149 64.232 63.100 -0.029 0.000 0.843 297 P CB 0.260 31.931 31.700 -0.048 0.000 0.787 298 N N -0.699 117.993 118.700 -0.014 0.000 2.166 298 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 298 N C 1.661 177.194 175.510 0.038 0.000 1.019 298 N CA 1.613 54.665 53.050 0.004 0.000 0.856 298 N CB -0.609 37.864 38.487 -0.023 0.000 0.993 298 N HN 0.086 nan 8.380 nan 0.000 0.426 299 A N 0.876 123.701 122.820 0.008 0.000 1.897 299 A HA 0.131 4.451 4.320 -0.000 0.000 0.215 299 A C 2.368 179.954 177.584 0.003 0.000 1.181 299 A CA 1.531 53.567 52.037 -0.002 0.000 0.620 299 A CB -0.672 18.314 19.000 -0.023 0.000 0.821 299 A HN 0.289 nan 8.150 nan 0.000 0.443 300 A N -1.404 121.421 122.820 0.009 0.000 1.940 300 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 300 A C 2.131 179.727 177.584 0.020 0.000 1.176 300 A CA 1.772 53.810 52.037 0.001 0.000 0.631 300 A CB -0.766 18.233 19.000 -0.001 0.000 0.814 300 A HN 0.741 nan 8.150 nan 0.000 0.446 301 Y N 0.151 120.418 120.300 -0.054 0.000 2.220 301 Y HA -0.037 4.513 4.550 0.000 0.000 0.291 301 Y C 1.940 177.804 175.900 -0.060 0.000 1.129 301 Y CA 1.432 59.500 58.100 -0.053 0.000 1.161 301 Y CB -0.220 38.210 38.460 -0.050 0.000 0.997 301 Y HN 0.191 nan 8.280 nan 0.000 0.522 302 L N -0.238 120.993 121.223 0.012 0.000 2.189 302 L HA -0.265 4.075 4.340 -0.000 0.000 0.214 302 L C 2.155 178.935 176.870 -0.150 0.000 1.097 302 L CA 1.489 56.283 54.840 -0.077 0.000 0.764 302 L CB -0.447 41.600 42.059 -0.020 0.000 0.900 302 L HN 0.363 nan 8.230 nan 0.000 0.436 303 I N -0.817 119.679 120.570 -0.123 0.000 2.400 303 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 303 I C 2.337 178.363 176.117 -0.151 0.000 1.109 303 I CA 0.770 62.006 61.300 -0.107 0.000 1.425 303 I CB 0.009 37.962 38.000 -0.077 0.000 1.094 303 I HN 0.094 nan 8.210 nan 0.000 0.425 304 I N 0.490 120.937 120.570 -0.205 0.000 2.151 304 I HA -0.348 3.822 4.170 -0.000 0.000 0.243 304 I C 2.794 178.737 176.117 -0.290 0.000 1.080 304 I CA 1.469 62.629 61.300 -0.234 0.000 1.339 304 I CB -0.415 37.431 38.000 -0.257 0.000 1.039 304 I HN 0.201 nan 8.210 nan 0.000 0.409 305 R N 0.789 121.020 120.500 -0.449 0.000 2.075 305 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 305 R C 2.335 178.509 176.300 -0.210 0.000 1.126 305 R CA 1.637 57.497 56.100 -0.401 0.000 0.963 305 R CB -0.552 29.428 30.300 -0.533 0.000 0.858 305 R HN 0.449 nan 8.270 nan 0.000 0.435 306 G N 0.402 109.102 108.800 -0.166 0.000 2.432 306 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 306 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 306 G C 1.389 176.322 174.900 0.056 0.000 1.135 306 G CA 0.459 45.564 45.100 0.008 0.000 0.767 306 G HN 0.247 nan 8.290 nan 0.000 0.550 307 M N 0.253 119.842 119.600 -0.018 0.000 2.476 307 M HA 0.060 4.540 4.480 -0.000 0.000 0.262 307 M C 2.124 178.428 176.300 0.008 0.000 1.079 307 M CA 0.621 55.917 55.300 -0.006 0.000 1.104 307 M CB 0.038 32.605 32.600 -0.056 0.000 1.409 307 M HN 0.062 nan 8.290 nan 0.000 0.467 308 K N -0.139 120.250 120.400 -0.018 0.000 2.280 308 K HA -0.081 4.239 4.320 -0.000 0.000 0.202 308 K C 1.418 178.089 176.600 0.118 0.000 1.047 308 K CA 1.580 57.866 56.287 -0.003 0.000 0.942 308 K CB -0.397 32.073 32.500 -0.050 0.000 0.739 308 K HN 0.426 nan 8.250 nan 0.000 0.457 309 T N -1.934 112.694 114.554 0.123 0.000 3.252 309 T HA 0.143 4.493 4.350 -0.000 0.000 0.286 309 T C 1.311 176.078 174.700 0.112 0.000 1.013 309 T CA -0.426 61.741 62.100 0.112 0.000 0.914 309 T CB 0.093 69.002 68.868 0.069 0.000 1.131 309 T HN -0.119 nan 8.240 nan 0.000 0.529 310 L N 3.394 124.739 121.223 0.203 0.000 1.944 310 L HA -0.159 4.181 4.340 -0.000 0.000 0.218 310 L C 2.796 179.766 176.870 0.166 0.000 1.075 310 L CA 2.457 57.395 54.840 0.164 0.000 0.767 310 L CB -0.969 41.161 42.059 0.119 0.000 0.890 310 L HN 0.623 nan 8.230 nan 0.000 0.434 311 H N -0.515 118.554 119.070 -0.001 0.000 2.394 311 H HA -0.222 4.334 4.556 -0.000 0.000 0.297 311 H C 2.188 177.519 175.328 0.005 0.000 1.113 311 H CA 2.278 58.322 56.048 -0.006 0.000 1.277 311 H CB -1.352 28.407 29.762 -0.005 0.000 1.370 311 H HN 0.464 nan 8.280 nan 0.000 0.506 312 L N 0.133 121.029 121.223 -0.545 0.000 2.056 312 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 312 L C 3.161 179.956 176.870 -0.126 0.000 1.078 312 L CA 1.335 55.953 54.840 -0.370 0.000 0.749 312 L CB -0.355 41.465 42.059 -0.398 0.000 0.901 312 L HN 0.191 nan 8.230 nan 0.000 0.433 313 R N -0.370 120.094 120.500 -0.059 0.000 2.061 313 R HA -0.104 4.236 4.340 -0.000 0.000 0.230 313 R C 2.275 178.604 176.300 0.048 0.000 1.140 313 R CA 1.280 57.391 56.100 0.018 0.000 0.940 313 R CB -0.593 29.738 30.300 0.051 0.000 0.839 313 R HN 0.123 nan 8.270 nan 0.000 0.429 314 V N 1.487 121.425 119.914 0.041 0.000 2.282 314 V HA -0.336 3.784 4.120 -0.000 0.000 0.249 314 V C 2.399 178.490 176.094 -0.004 0.000 1.057 314 V CA 1.925 64.227 62.300 0.004 0.000 1.032 314 V CB -0.691 31.110 31.823 -0.036 0.000 0.645 314 V HN 0.393 nan 8.190 nan 0.000 0.447 315 Q N -0.568 119.224 119.800 -0.013 0.000 2.045 315 Q HA -0.359 3.981 4.340 -0.000 0.000 0.206 315 Q C 2.433 178.424 176.000 -0.016 0.000 0.991 315 Q CA 2.588 58.378 55.803 -0.021 0.000 0.851 315 Q CB -0.203 28.516 28.738 -0.032 0.000 0.911 315 Q HN 0.732 nan 8.270 nan 0.000 0.418 316 Q N 0.290 120.087 119.800 -0.006 0.000 2.050 316 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 316 Q C 1.909 177.923 176.000 0.023 0.000 0.980 316 Q CA 1.900 57.705 55.803 0.003 0.000 0.840 316 Q CB 0.015 28.767 28.738 0.022 0.000 0.898 316 Q HN 0.379 nan 8.270 nan 0.000 0.424 317 Q N -0.273 119.576 119.800 0.081 0.000 2.084 317 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 317 Q C 1.939 178.000 176.000 0.102 0.000 0.978 317 Q CA 1.246 57.140 55.803 0.153 0.000 0.844 317 Q CB -0.261 28.638 28.738 0.268 0.000 0.898 317 Q HN 0.419 nan 8.270 nan 0.000 0.426 318 N N 0.421 119.160 118.700 0.064 0.000 2.094 318 N HA -0.115 4.625 4.740 -0.000 0.000 0.191 318 N C 1.780 177.307 175.510 0.027 0.000 1.023 318 N CA 1.486 54.580 53.050 0.073 0.000 0.857 318 N CB -0.195 38.302 38.487 0.016 0.000 1.013 318 N HN 0.109 nan 8.380 nan 0.000 0.426 319 S N -0.275 115.389 115.700 -0.061 0.000 2.329 319 S HA -0.052 4.418 4.470 -0.000 0.000 0.215 319 S C 2.025 176.424 174.600 -0.336 0.000 1.031 319 S CA 1.412 59.511 58.200 -0.169 0.000 0.985 319 S CB -0.742 62.349 63.200 -0.182 0.000 0.917 319 S HN 0.367 nan 8.310 nan 0.000 0.441 320 T N 2.909 117.255 114.554 -0.346 0.000 2.649 320 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 320 T C 2.039 176.302 174.700 -0.729 0.000 1.036 320 T CA 1.552 63.350 62.100 -0.502 0.000 1.157 320 T CB -0.691 68.050 68.868 -0.212 0.000 0.861 320 T HN 0.470 nan 8.240 nan 0.000 0.445 321 A N 1.136 123.631 122.820 -0.542 0.000 1.858 321 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 321 A C 2.265 179.412 177.584 -0.729 0.000 1.190 321 A CA 1.551 53.227 52.037 -0.601 0.000 0.617 321 A CB -0.947 18.040 19.000 -0.022 0.000 0.827 321 A HN 0.391 nan 8.150 nan 0.000 0.443 322 L N 0.096 121.005 121.223 -0.522 0.000 1.955 322 L HA -0.204 4.136 4.340 -0.000 0.000 0.213 322 L C 2.557 179.192 176.870 -0.392 0.000 1.072 322 L CA 2.270 56.846 54.840 -0.441 0.000 0.755 322 L CB -0.737 41.294 42.059 -0.047 0.000 0.888 322 L HN 0.380 nan 8.230 nan 0.000 0.432 323 R N -1.360 118.905 120.500 -0.390 0.000 2.096 323 R HA -0.195 4.145 4.340 -0.000 0.000 0.240 323 R C 2.150 178.301 176.300 -0.248 0.000 1.139 323 R CA 1.777 57.668 56.100 -0.348 0.000 0.952 323 R CB -0.582 29.346 30.300 -0.620 0.000 0.854 323 R HN 0.380 nan 8.270 nan 0.000 0.436 324 M N 0.143 119.544 119.600 -0.332 0.000 2.213 324 M HA -0.071 4.409 4.480 -0.000 0.000 0.263 324 M C 2.368 178.524 176.300 -0.240 0.000 1.062 324 M CA 1.333 56.492 55.300 -0.236 0.000 1.105 324 M CB -1.006 31.274 32.600 -0.534 0.000 1.385 324 M HN 0.197 nan 8.290 nan 0.000 0.417 325 A N 0.116 122.740 122.820 -0.327 0.000 1.858 325 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 325 A C 2.083 179.565 177.584 -0.170 0.000 1.190 325 A CA 1.763 53.650 52.037 -0.250 0.000 0.617 325 A CB -0.686 18.063 19.000 -0.418 0.000 0.827 325 A HN 0.547 nan 8.150 nan 0.000 0.443 326 E N -0.251 119.849 120.200 -0.166 0.000 2.038 326 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 326 E C 1.944 178.489 176.600 -0.091 0.000 1.000 326 E CA 1.421 57.752 56.400 -0.114 0.000 0.803 326 E CB -0.387 29.253 29.700 -0.101 0.000 0.750 326 E HN 0.672 nan 8.360 nan 0.000 0.448 327 I N 1.091 121.613 120.570 -0.079 0.000 2.194 327 I HA -0.329 3.841 4.170 -0.000 0.000 0.246 327 I C 2.452 178.534 176.117 -0.059 0.000 1.093 327 I CA 1.149 62.422 61.300 -0.047 0.000 1.355 327 I CB -0.281 37.708 38.000 -0.018 0.000 1.046 327 I HN 0.152 nan 8.210 nan 0.000 0.413 328 L N 0.239 121.383 121.223 -0.132 0.000 2.017 328 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 328 L C 2.626 179.424 176.870 -0.121 0.000 1.073 328 L CA 1.579 56.293 54.840 -0.210 0.000 0.745 328 L CB -0.562 41.256 42.059 -0.403 0.000 0.894 328 L HN 0.290 nan 8.230 nan 0.000 0.432 329 E N 0.468 120.605 120.200 -0.105 0.000 2.085 329 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 329 E C 2.011 178.569 176.600 -0.070 0.000 0.994 329 E CA 1.461 57.807 56.400 -0.091 0.000 0.801 329 E CB -0.038 29.600 29.700 -0.103 0.000 0.743 329 E HN 0.445 nan 8.360 nan 0.000 0.453 330 A N 0.348 123.134 122.820 -0.057 0.000 2.167 330 A HA -0.070 4.250 4.320 -0.000 0.000 0.214 330 A C 0.868 178.425 177.584 -0.046 0.000 1.151 330 A CA 0.140 52.144 52.037 -0.055 0.000 0.735 330 A CB -0.430 18.535 19.000 -0.059 0.000 0.802 330 A HN 0.380 nan 8.150 nan 0.000 0.467 331 H N 0.920 119.927 119.070 -0.104 0.000 2.764 331 H HA 0.121 4.677 4.556 -0.000 0.000 0.341 331 H C -1.524 173.754 175.328 -0.084 0.000 1.072 331 H CA -1.183 54.805 56.048 -0.100 0.000 1.444 331 H CB 1.363 31.044 29.762 -0.134 0.000 1.458 331 H HN 0.119 nan 8.280 nan 0.000 0.572 332 P HA -0.071 nan 4.420 nan 0.000 0.223 332 P C 0.769 178.122 177.300 0.088 0.000 1.151 332 P CA 1.077 64.149 63.100 -0.048 0.000 0.787 332 P CB 0.459 32.080 31.700 -0.132 0.000 0.788 333 K N -0.670 119.920 120.400 0.318 0.000 2.426 333 K HA 0.128 4.448 4.320 -0.000 0.000 0.193 333 K C 0.196 176.829 176.600 0.055 0.000 1.028 333 K CA 0.122 56.507 56.287 0.164 0.000 1.047 333 K CB 0.244 32.825 32.500 0.135 0.000 0.821 333 K HN -0.045 nan 8.250 nan 0.000 0.513 334 V N 1.524 121.479 119.914 0.067 0.000 2.348 334 V HA 0.210 4.330 4.120 -0.000 0.000 0.270 334 V C 1.069 177.196 176.094 0.055 0.000 1.037 334 V CA -0.377 61.937 62.300 0.023 0.000 0.872 334 V CB 1.264 33.051 31.823 -0.060 0.000 1.002 334 V HN 0.172 nan 8.190 nan 0.000 0.464 335 R N 2.330 122.886 120.500 0.092 0.000 2.066 335 R HA -0.017 4.323 4.340 -0.000 0.000 0.232 335 R C 0.676 177.031 176.300 0.092 0.000 1.131 335 R CA 1.136 57.289 56.100 0.088 0.000 0.955 335 R CB 0.191 30.561 30.300 0.116 0.000 0.851 335 R HN 0.770 nan 8.270 nan 0.000 0.432 336 H N -1.293 117.798 119.070 0.034 0.000 3.012 336 H HA 0.392 4.948 4.556 0.000 0.000 0.367 336 H C -1.769 173.532 175.328 -0.046 0.000 1.211 336 H CA -0.692 55.310 56.048 -0.075 0.000 1.139 336 H CB 2.033 31.697 29.762 -0.164 0.000 1.838 336 H HN -0.110 nan 8.280 nan 0.000 0.550 337 V N 4.675 124.647 119.914 0.096 0.000 2.577 337 V HA 0.261 4.381 4.120 -0.000 0.000 0.303 337 V C -1.208 174.976 176.094 0.150 0.000 1.042 337 V CA -0.650 61.767 62.300 0.195 0.000 0.872 337 V CB 1.570 33.450 31.823 0.094 0.000 0.998 337 V HN 0.573 nan 8.190 nan 0.000 0.423 338 Y N 4.785 125.364 120.300 0.464 0.000 2.342 338 Y HA 0.723 5.273 4.550 0.000 0.000 0.338 338 Y C -0.572 175.589 175.900 0.435 0.000 0.965 338 Y CA -0.675 57.693 58.100 0.445 0.000 1.159 338 Y CB 1.329 40.029 38.460 0.398 0.000 1.157 338 Y HN 0.637 nan 8.280 nan 0.000 0.486 339 Y N 5.180 125.665 120.300 0.308 0.000 2.357 339 Y HA 0.273 4.823 4.550 -0.000 0.000 0.319 339 Y C -2.498 173.255 175.900 -0.245 0.000 1.225 339 Y CA -2.523 55.603 58.100 0.043 0.000 1.095 339 Y CB 2.128 40.617 38.460 0.049 0.000 1.302 339 Y HN 0.263 nan 8.280 nan 0.000 0.429 340 P HA -0.072 nan 4.420 nan 0.000 0.219 340 P C 1.387 178.138 177.300 -0.916 0.000 1.146 340 P CA 2.201 64.735 63.100 -0.943 0.000 0.808 340 P CB 0.277 31.586 31.700 -0.653 0.000 0.779 341 G N -0.882 107.203 108.800 -1.190 0.000 2.471 341 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.219 341 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.219 341 G C 0.578 175.184 174.900 -0.491 0.000 1.125 341 G CA 0.107 44.540 45.100 -1.112 0.000 0.775 341 G HN 0.215 nan 8.290 nan 0.000 0.548 342 L N 0.274 121.334 121.223 -0.272 0.000 2.436 342 L HA 0.161 4.501 4.340 -0.000 0.000 0.265 342 L C 1.572 178.061 176.870 -0.635 0.000 1.168 342 L CA -0.456 54.208 54.840 -0.293 0.000 0.815 342 L CB 1.005 43.023 42.059 -0.068 0.000 1.109 342 L HN 0.134 nan 8.230 nan 0.000 0.462 343 Q N 0.460 119.948 119.800 -0.521 0.000 2.378 343 Q HA -0.059 4.281 4.340 -0.000 0.000 0.205 343 Q C 1.716 177.635 176.000 -0.135 0.000 0.954 343 Q CA 1.031 56.572 55.803 -0.436 0.000 0.901 343 Q CB 0.232 28.862 28.738 -0.181 0.000 0.981 343 Q HN 0.781 nan 8.270 nan 0.000 0.483 344 S N -0.232 115.402 115.700 -0.110 0.000 2.603 344 S HA -0.029 4.441 4.470 -0.000 0.000 0.220 344 S C 0.635 175.253 174.600 0.029 0.000 0.967 344 S CA -0.070 58.100 58.200 -0.051 0.000 0.920 344 S CB -0.189 62.940 63.200 -0.119 0.000 0.773 344 S HN 0.337 nan 8.310 nan 0.000 0.529 345 H N 2.922 121.982 119.070 -0.016 0.000 2.722 345 H HA 0.156 4.712 4.556 -0.000 0.000 0.328 345 H C -1.862 173.534 175.328 0.113 0.000 1.067 345 H CA -1.597 54.489 56.048 0.064 0.000 1.447 345 H CB 1.237 31.021 29.762 0.036 0.000 1.469 345 H HN -0.059 nan 8.280 nan 0.000 0.544 346 P HA -0.209 nan 4.420 nan 0.000 0.217 346 P C 0.355 177.731 177.300 0.127 0.000 1.158 346 P CA 1.604 64.657 63.100 -0.079 0.000 0.887 346 P CB 0.279 31.863 31.700 -0.193 0.000 0.792 347 E N -2.159 118.150 120.200 0.182 0.000 2.609 347 E HA 0.030 4.380 4.350 -0.000 0.000 0.208 347 E C 0.980 177.617 176.600 0.060 0.000 1.013 347 E CA -0.264 56.167 56.400 0.052 0.000 1.093 347 E CB -0.878 28.825 29.700 0.005 0.000 1.129 347 E HN 0.383 nan 8.360 nan 0.000 0.450 348 H N 3.034 122.203 119.070 0.166 0.000 2.387 348 H HA -0.197 4.359 4.556 -0.000 0.000 0.299 348 H C 2.068 177.408 175.328 0.020 0.000 1.099 348 H CA 2.612 58.687 56.048 0.044 0.000 1.315 348 H CB -0.110 29.690 29.762 0.064 0.000 1.380 348 H HN 0.419 nan 8.280 nan 0.000 0.513 349 H N -0.725 118.274 119.070 -0.118 0.000 2.387 349 H HA -0.080 4.476 4.556 -0.000 0.000 0.299 349 H C 2.289 177.562 175.328 -0.092 0.000 1.090 349 H CA 1.527 57.475 56.048 -0.167 0.000 1.332 349 H CB -0.712 29.017 29.762 -0.056 0.000 1.386 349 H HN 0.469 nan 8.280 nan 0.000 0.516 350 I N 1.414 121.639 120.570 -0.575 0.000 2.233 350 I HA -0.134 4.036 4.170 -0.000 0.000 0.243 350 I C 3.104 179.145 176.117 -0.127 0.000 1.093 350 I CA 0.957 62.069 61.300 -0.312 0.000 1.380 350 I CB -0.418 37.379 38.000 -0.339 0.000 1.067 350 I HN 0.299 nan 8.210 nan 0.000 0.413 351 A N 0.651 123.415 122.820 -0.093 0.000 1.917 351 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 351 A C 2.369 180.055 177.584 0.171 0.000 1.182 351 A CA 1.899 53.975 52.037 0.064 0.000 0.633 351 A CB -0.586 18.467 19.000 0.088 0.000 0.819 351 A HN 0.312 nan 8.150 nan 0.000 0.448 352 K N -0.385 120.054 120.400 0.065 0.000 2.283 352 K HA -0.140 4.180 4.320 -0.000 0.000 0.202 352 K C 2.093 178.709 176.600 0.026 0.000 1.048 352 K CA 1.512 57.851 56.287 0.087 0.000 0.948 352 K CB -0.073 32.343 32.500 -0.140 0.000 0.742 352 K HN 0.602 nan 8.250 nan 0.000 0.458 353 K N 0.680 121.075 120.400 -0.008 0.000 2.211 353 K HA -0.102 4.218 4.320 -0.000 0.000 0.201 353 K C 1.563 178.156 176.600 -0.011 0.000 1.052 353 K CA 0.955 57.237 56.287 -0.007 0.000 0.973 353 K CB 0.236 32.733 32.500 -0.005 0.000 0.766 353 K HN 0.186 nan 8.250 nan 0.000 0.466 354 Q N 0.019 119.810 119.800 -0.016 0.000 2.217 354 Q HA 0.260 4.600 4.340 -0.000 0.000 0.217 354 Q C 0.019 175.993 176.000 -0.043 0.000 0.844 354 Q CA -0.307 55.483 55.803 -0.023 0.000 0.957 354 Q CB 0.494 29.221 28.738 -0.019 0.000 1.127 354 Q HN 0.135 nan 8.270 nan 0.000 0.503 355 M N 0.600 120.162 119.600 -0.063 0.000 2.644 355 M HA 0.313 4.793 4.480 -0.000 0.000 0.304 355 M C 0.156 176.306 176.300 -0.250 0.000 1.215 355 M CA -0.404 54.802 55.300 -0.157 0.000 0.871 355 M CB 2.396 34.881 32.600 -0.192 0.000 1.740 355 M HN 0.132 nan 8.290 nan 0.000 0.464 356 T N -2.549 111.823 114.554 -0.303 0.000 2.971 356 T HA 0.414 4.764 4.350 -0.000 0.000 0.252 356 T C 0.442 174.871 174.700 -0.451 0.000 1.022 356 T CA 0.252 62.180 62.100 -0.287 0.000 0.980 356 T CB 0.359 69.129 68.868 -0.164 0.000 1.044 356 T HN 0.822 nan 8.240 nan 0.000 0.501 357 G N -0.089 108.346 108.800 -0.609 0.000 2.694 357 G HA2 0.565 4.525 3.960 -0.000 0.000 0.290 357 G HA3 0.565 4.525 3.960 -0.000 0.000 0.290 357 G C -1.163 173.213 174.900 -0.874 0.000 1.386 357 G CA -0.926 43.788 45.100 -0.644 0.000 0.872 357 G HN 0.111 nan 8.290 nan 0.000 0.475 358 F N 0.829 120.751 119.950 -0.048 0.000 2.805 358 F HA 0.530 5.057 4.527 -0.000 0.000 0.317 358 F C 1.253 176.969 175.800 -0.140 0.000 1.146 358 F CA -0.266 57.613 58.000 -0.202 0.000 1.265 358 F CB 0.679 39.405 39.000 -0.457 0.000 0.992 358 F HN 1.051 nan 8.300 nan 0.000 0.511 359 G N 0.537 109.369 108.800 0.054 0.000 2.888 359 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.441 359 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.441 359 G C 0.831 175.921 174.900 0.316 0.000 1.461 359 G CA -0.377 44.769 45.100 0.078 0.000 0.897 359 G HN 0.703 nan 8.290 nan 0.000 0.547 360 G N -0.493 108.533 108.800 0.377 0.000 3.277 360 G HA2 0.677 4.637 3.960 -0.000 0.000 0.243 360 G HA3 0.677 4.637 3.960 -0.000 0.000 0.243 360 G C 0.611 175.927 174.900 0.694 0.000 1.107 360 G CA 1.230 46.656 45.100 0.544 0.000 0.771 360 G HN 1.879 nan 8.290 nan 0.000 0.544 361 A N 0.281 123.484 122.820 0.639 0.000 2.290 361 A HA 0.721 5.041 4.320 -0.000 0.000 0.310 361 A C -0.910 177.005 177.584 0.552 0.000 1.202 361 A CA -0.346 52.002 52.037 0.519 0.000 0.837 361 A CB 1.555 20.793 19.000 0.397 0.000 1.139 361 A HN 0.290 nan 8.150 nan 0.000 0.509 362 V N 2.476 122.709 119.914 0.533 0.000 2.569 362 V HA 0.443 4.563 4.120 -0.000 0.000 0.301 362 V C -0.196 176.205 176.094 0.512 0.000 1.044 362 V CA -0.456 62.190 62.300 0.577 0.000 0.874 362 V CB 2.059 34.275 31.823 0.654 0.000 1.002 362 V HN 0.927 nan 8.190 nan 0.000 0.424 363 S N 5.365 121.344 115.700 0.465 0.000 2.501 363 S HA 0.937 5.407 4.470 -0.000 0.000 0.301 363 S C -0.768 174.213 174.600 0.634 0.000 1.096 363 S CA -0.523 57.883 58.200 0.344 0.000 1.063 363 S CB 1.381 64.653 63.200 0.120 0.000 1.042 363 S HN 0.703 nan 8.310 nan 0.000 0.494 364 F N -0.981 119.209 119.950 0.400 0.000 2.668 364 F HA 0.631 5.158 4.527 0.000 0.000 0.309 364 F C -1.038 174.950 175.800 0.313 0.000 1.117 364 F CA -1.138 57.093 58.000 0.384 0.000 0.951 364 F CB 1.038 40.177 39.000 0.233 0.000 1.323 364 F HN 0.377 nan 8.300 nan 0.000 0.451 365 E N 2.012 122.492 120.200 0.465 0.000 2.151 365 E HA 0.527 4.877 4.350 -0.000 0.000 0.275 365 E C -0.962 175.800 176.600 0.269 0.000 0.936 365 E CA -1.081 55.498 56.400 0.299 0.000 0.777 365 E CB 2.779 32.656 29.700 0.295 0.000 1.108 365 E HN 0.469 nan 8.360 nan 0.000 0.401 366 V N 2.083 122.107 119.914 0.184 0.000 2.834 366 V HA -0.023 4.097 4.120 -0.000 0.000 0.301 366 V C 0.441 176.586 176.094 0.084 0.000 1.066 366 V CA -0.263 62.100 62.300 0.105 0.000 1.052 366 V CB 1.324 33.172 31.823 0.043 0.000 1.021 366 V HN 0.674 nan 8.190 nan 0.000 0.480 367 D N 2.314 122.745 120.400 0.052 0.000 2.608 367 D HA 0.458 5.098 4.640 -0.000 0.000 0.224 367 D C 0.282 176.614 176.300 0.053 0.000 1.123 367 D CA 0.814 54.847 54.000 0.055 0.000 1.030 367 D CB -0.224 40.604 40.800 0.046 0.000 1.093 367 D HN 0.740 nan 8.370 nan 0.000 0.497 368 G N 1.431 110.270 108.800 0.064 0.000 2.588 368 G HA2 0.345 4.305 3.960 -0.000 0.000 0.281 368 G HA3 0.345 4.305 3.960 -0.000 0.000 0.281 368 G C -1.269 173.673 174.900 0.070 0.000 1.223 368 G CA -0.492 44.646 45.100 0.064 0.000 0.871 368 G HN 0.327 nan 8.290 nan 0.000 0.492 369 D N -1.023 119.421 120.400 0.073 0.000 2.687 369 D HA 0.328 4.968 4.640 -0.000 0.000 0.264 369 D C 1.479 177.830 176.300 0.086 0.000 1.091 369 D CA -0.813 53.233 54.000 0.077 0.000 1.123 369 D CB 0.873 41.715 40.800 0.069 0.000 1.407 369 D HN 0.364 nan 8.370 nan 0.000 0.591 370 L N -0.277 121.004 121.223 0.095 0.000 2.021 370 L HA -0.185 4.155 4.340 -0.000 0.000 0.215 370 L C 1.906 178.824 176.870 0.080 0.000 1.074 370 L CA 1.619 56.521 54.840 0.104 0.000 0.760 370 L CB -0.611 41.538 42.059 0.151 0.000 0.889 370 L HN 0.443 nan 8.230 nan 0.000 0.433 371 L N -0.734 120.536 121.223 0.078 0.000 2.044 371 L HA -0.172 4.168 4.340 -0.000 0.000 0.205 371 L C 2.553 179.463 176.870 0.067 0.000 1.075 371 L CA 1.858 56.736 54.840 0.063 0.000 0.747 371 L CB -1.261 40.835 42.059 0.062 0.000 0.903 371 L HN 0.293 nan 8.230 nan 0.000 0.435 372 T N -0.711 113.889 114.554 0.076 0.000 2.708 372 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 372 T C 1.826 176.600 174.700 0.123 0.000 1.037 372 T CA 1.875 64.028 62.100 0.089 0.000 1.146 372 T CB -0.032 68.884 68.868 0.080 0.000 0.865 372 T HN 0.338 nan 8.240 nan 0.000 0.435 373 T N 2.014 116.642 114.554 0.123 0.000 2.684 373 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 373 T C 2.301 177.111 174.700 0.184 0.000 1.036 373 T CA 1.325 63.527 62.100 0.171 0.000 1.148 373 T CB -0.607 68.338 68.868 0.128 0.000 0.863 373 T HN 0.432 nan 8.240 nan 0.000 0.436 374 A N 1.580 124.457 122.820 0.095 0.000 1.908 374 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 374 A C 2.225 179.838 177.584 0.049 0.000 1.181 374 A CA 1.944 54.005 52.037 0.039 0.000 0.627 374 A CB -0.606 18.392 19.000 -0.003 0.000 0.818 374 A HN 0.440 nan 8.150 nan 0.000 0.445 375 K N -1.487 118.961 120.400 0.081 0.000 2.160 375 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 375 K C 1.753 178.427 176.600 0.124 0.000 1.047 375 K CA 1.768 58.104 56.287 0.082 0.000 0.930 375 K CB -0.314 32.241 32.500 0.091 0.000 0.720 375 K HN 0.510 nan 8.250 nan 0.000 0.450 376 F N 1.243 121.217 119.950 0.040 0.000 2.098 376 F HA -0.172 4.355 4.527 -0.000 0.000 0.294 376 F C 1.952 177.788 175.800 0.060 0.000 1.107 376 F CA 1.587 59.623 58.000 0.059 0.000 1.234 376 F CB -0.868 38.186 39.000 0.091 0.000 1.002 376 F HN -0.116 nan 8.300 nan 0.000 0.472 377 V N -0.716 118.989 119.914 -0.348 0.000 2.594 377 V HA -0.205 3.915 4.120 -0.000 0.000 0.253 377 V C 1.718 177.647 176.094 -0.276 0.000 1.069 377 V CA 2.460 64.487 62.300 -0.455 0.000 1.082 377 V CB -1.043 30.648 31.823 -0.220 0.000 0.680 377 V HN 0.257 nan 8.190 nan 0.000 0.469 378 D N 0.912 121.222 120.400 -0.151 0.000 2.312 378 D HA 0.139 4.779 4.640 -0.000 0.000 0.211 378 D C 2.068 178.313 176.300 -0.092 0.000 0.964 378 D CA 1.428 55.369 54.000 -0.099 0.000 0.877 378 D CB 0.009 40.779 40.800 -0.049 0.000 0.924 378 D HN 0.645 nan 8.370 nan 0.000 0.515 379 A N -0.135 122.620 122.820 -0.108 0.000 2.081 379 A HA 0.132 4.452 4.320 -0.000 0.000 0.214 379 A C 1.077 178.606 177.584 -0.092 0.000 1.158 379 A CA -0.049 51.950 52.037 -0.064 0.000 0.724 379 A CB -0.221 18.783 19.000 0.008 0.000 0.826 379 A HN 0.137 nan 8.150 nan 0.000 0.463 380 L N 0.043 121.159 121.223 -0.179 0.000 2.483 380 L HA 0.049 4.389 4.340 -0.000 0.000 0.275 380 L C 1.303 178.111 176.870 -0.104 0.000 1.220 380 L CA 0.162 54.919 54.840 -0.137 0.000 0.833 380 L CB 0.429 42.374 42.059 -0.190 0.000 1.102 380 L HN 0.245 nan 8.230 nan 0.000 0.490 381 K N 1.939 122.294 120.400 -0.074 0.000 2.474 381 K HA 0.254 4.574 4.320 -0.000 0.000 0.204 381 K C 1.487 178.012 176.600 -0.124 0.000 1.220 381 K CA 0.231 56.464 56.287 -0.089 0.000 0.966 381 K CB 0.722 33.188 32.500 -0.057 0.000 1.049 381 K HN 0.503 nan 8.250 nan 0.000 0.554 382 I N 2.472 122.989 120.570 -0.089 0.000 2.385 382 I HA -0.005 4.165 4.170 -0.000 0.000 0.244 382 I C -1.481 174.516 176.117 -0.201 0.000 1.089 382 I CA -0.186 61.050 61.300 -0.106 0.000 1.410 382 I CB -0.686 37.319 38.000 0.009 0.000 1.117 382 I HN -0.013 nan 8.210 nan 0.000 0.429 383 P HA 0.022 nan 4.420 nan 0.000 0.274 383 P C -1.372 175.761 177.300 -0.278 0.000 1.231 383 P CA 0.316 63.285 63.100 -0.217 0.000 0.790 383 P CB 0.415 31.916 31.700 -0.333 0.000 0.951 384 Y N 0.265 120.476 120.300 -0.148 0.000 2.310 384 Y HA 0.306 4.856 4.550 -0.000 0.000 0.326 384 Y C 1.109 176.910 175.900 -0.164 0.000 1.151 384 Y CA -0.367 57.656 58.100 -0.128 0.000 1.195 384 Y CB 0.737 39.137 38.460 -0.100 0.000 1.210 384 Y HN 0.137 nan 8.280 nan 0.000 0.483 385 I N 3.904 124.495 120.570 0.036 0.000 2.278 385 I HA 0.467 4.637 4.170 -0.000 0.000 0.296 385 I C 0.103 176.198 176.117 -0.035 0.000 1.121 385 I CA 0.155 61.425 61.300 -0.051 0.000 1.267 385 I CB -0.587 37.372 38.000 -0.069 0.000 1.447 385 I HN 0.657 nan 8.210 nan 0.000 0.509 386 A N 8.161 130.950 122.820 -0.051 0.000 2.536 386 A HA 0.878 5.198 4.320 -0.000 0.000 0.293 386 A C -2.870 174.682 177.584 -0.052 0.000 1.119 386 A CA -1.027 50.975 52.037 -0.058 0.000 0.654 386 A CB 1.360 20.315 19.000 -0.074 0.000 1.291 386 A HN 0.316 nan 8.150 nan 0.000 0.439 387 P HA 0.631 nan 4.420 nan 0.000 0.306 387 P C 0.254 177.531 177.300 -0.038 0.000 1.309 387 P CA 0.445 63.535 63.100 -0.017 0.000 0.759 387 P CB 0.918 32.608 31.700 -0.016 0.000 1.314 388 S N -2.353 113.329 115.700 -0.031 0.000 3.918 388 S HA 0.044 4.514 4.470 -0.000 0.000 0.653 388 S C -1.061 173.488 174.600 -0.085 0.000 1.661 388 S CA 0.529 58.604 58.200 -0.209 0.000 1.805 388 S CB -1.530 61.515 63.200 -0.258 0.000 0.331 388 S HN 0.735 nan 8.310 nan 0.000 1.611 389 F N -2.793 117.016 119.950 -0.235 0.000 2.829 389 F HA 0.613 5.140 4.527 -0.000 0.000 0.319 389 F C 0.702 176.168 175.800 -0.557 0.000 1.153 389 F CA 0.069 57.901 58.000 -0.279 0.000 0.912 389 F CB 0.706 39.601 39.000 -0.175 0.000 1.292 389 F HN 1.832 nan 8.300 nan 0.000 0.447 390 G N -0.412 108.158 108.800 -0.384 0.000 2.179 390 G HA2 0.248 4.208 3.960 -0.000 0.000 0.220 390 G HA3 0.248 4.208 3.960 -0.000 0.000 0.220 390 G C 0.302 174.963 174.900 -0.400 0.000 0.990 390 G CA -0.025 44.437 45.100 -1.065 0.000 0.646 390 G HN 1.784 nan 8.290 nan 0.000 0.517 391 G N -1.197 107.471 108.800 -0.220 0.000 2.504 391 G HA2 0.446 4.406 3.960 -0.000 0.000 0.288 391 G HA3 0.446 4.406 3.960 -0.000 0.000 0.288 391 G C 1.318 176.184 174.900 -0.058 0.000 1.182 391 G CA 0.388 45.403 45.100 -0.142 0.000 0.894 391 G HN 0.666 nan 8.290 nan 0.000 0.521 392 C N -0.418 118.814 119.300 -0.114 0.000 2.411 392 C HA -0.006 4.454 4.460 -0.000 0.000 0.279 392 C C 1.210 176.225 174.990 0.042 0.000 1.288 392 C CA 0.502 59.489 59.018 -0.051 0.000 1.764 392 C CB -1.040 26.626 27.740 -0.123 0.000 1.974 392 C HN 0.654 nan 8.230 nan 0.000 0.498 393 E N 1.190 121.421 120.200 0.051 0.000 2.259 393 E HA 0.291 4.641 4.350 -0.000 0.000 0.281 393 E C 0.063 176.733 176.600 0.118 0.000 1.027 393 E CA 0.116 56.589 56.400 0.122 0.000 0.838 393 E CB 0.614 30.440 29.700 0.211 0.000 1.066 393 E HN 0.219 nan 8.360 nan 0.000 0.401 394 S N 2.347 118.119 115.700 0.120 0.000 2.572 394 S HA 0.338 4.808 4.470 -0.000 0.000 0.279 394 S C 0.200 174.776 174.600 -0.040 0.000 1.341 394 S CA -0.219 58.030 58.200 0.082 0.000 1.043 394 S CB 0.212 63.517 63.200 0.174 0.000 0.887 394 S HN 0.329 nan 8.310 nan 0.000 0.516 395 I N 1.629 122.080 120.570 -0.198 0.000 2.865 395 I HA 0.603 4.773 4.170 -0.000 0.000 0.302 395 I C -0.962 174.830 176.117 -0.540 0.000 1.140 395 I CA -0.991 60.165 61.300 -0.239 0.000 1.021 395 I CB 2.198 40.143 38.000 -0.091 0.000 1.233 395 I HN 0.319 nan 8.210 nan 0.000 0.427 396 V N 0.735 120.392 119.914 -0.429 0.000 3.114 396 V HA 0.803 4.923 4.120 -0.000 0.000 0.308 396 V C -1.474 174.482 176.094 -0.231 0.000 1.168 396 V CA -0.569 61.454 62.300 -0.461 0.000 1.015 396 V CB 2.305 33.807 31.823 -0.534 0.000 1.050 396 V HN 0.932 nan 8.190 nan 0.000 0.433 397 D N 0.925 121.219 120.400 -0.176 0.000 2.742 397 D HA 0.172 4.812 4.640 -0.000 0.000 0.262 397 D C -1.535 174.713 176.300 -0.087 0.000 1.240 397 D CA -0.577 53.356 54.000 -0.111 0.000 0.752 397 D CB 2.167 42.924 40.800 -0.071 0.000 1.290 397 D HN 0.564 nan 8.370 nan 0.000 0.420 398 Q N 0.862 120.623 119.800 -0.066 0.000 2.506 398 Q HA 0.323 4.663 4.340 -0.000 0.000 0.242 398 Q C -1.808 174.194 176.000 0.003 0.000 1.060 398 Q CA -1.925 53.853 55.803 -0.041 0.000 0.826 398 Q CB 1.770 30.482 28.738 -0.043 0.000 1.169 398 Q HN 0.185 nan 8.270 nan 0.000 0.521 399 P HA -0.354 nan 4.420 nan 0.000 0.222 399 P C 0.898 178.340 177.300 0.236 0.000 1.155 399 P CA 2.024 65.192 63.100 0.114 0.000 0.890 399 P CB 0.271 31.986 31.700 0.026 0.000 0.790 400 A N -0.993 121.915 122.820 0.147 0.000 1.884 400 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 400 A C 2.255 180.045 177.584 0.344 0.000 1.197 400 A CA 2.255 54.431 52.037 0.232 0.000 0.637 400 A CB -1.615 17.494 19.000 0.181 0.000 0.827 400 A HN 0.167 nan 8.150 nan 0.000 0.450 401 I N -1.641 119.012 120.570 0.137 0.000 2.206 401 I HA -0.198 3.972 4.170 -0.000 0.000 0.239 401 I C 2.740 178.854 176.117 -0.006 0.000 1.078 401 I CA 1.026 62.276 61.300 -0.084 0.000 1.367 401 I CB -0.395 37.361 38.000 -0.407 0.000 1.078 401 I HN 0.235 nan 8.210 nan 0.000 0.413 402 M N 0.701 120.296 119.600 -0.008 0.000 2.082 402 M HA -0.172 4.308 4.480 -0.000 0.000 0.258 402 M C 1.806 178.118 176.300 0.021 0.000 1.069 402 M CA 2.006 57.304 55.300 -0.004 0.000 1.102 402 M CB -0.840 31.757 32.600 -0.004 0.000 1.336 402 M HN 0.283 nan 8.290 nan 0.000 0.404 403 S N -2.862 112.877 115.700 0.064 0.000 2.819 403 S HA 0.206 4.676 4.470 -0.000 0.000 0.249 403 S C 0.177 174.532 174.600 -0.407 0.000 1.030 403 S CA -0.523 57.585 58.200 -0.154 0.000 1.052 403 S CB 0.078 63.125 63.200 -0.255 0.000 1.017 403 S HN 0.422 nan 8.310 nan 0.000 0.576 404 Y N -0.999 119.371 120.300 0.115 0.000 2.830 404 Y HA 0.355 4.905 4.550 -0.000 0.000 0.255 404 Y C 0.899 176.925 175.900 0.209 0.000 1.130 404 Y CA -1.316 56.860 58.100 0.127 0.000 1.217 404 Y CB -0.060 38.462 38.460 0.103 0.000 1.296 404 Y HN 0.401 nan 8.280 nan 0.000 0.571 405 W N 2.671 124.024 121.300 0.089 0.000 2.465 405 W HA -0.164 4.496 4.660 -0.000 0.000 0.268 405 W C 1.212 177.756 176.519 0.042 0.000 1.242 405 W CA 1.821 59.202 57.345 0.060 0.000 1.248 405 W CB 0.308 29.787 29.460 0.031 0.000 1.118 405 W HN 0.349 nan 8.180 nan 0.000 0.587 406 D N 0.427 120.889 120.400 0.104 0.000 2.312 406 D HA -0.096 4.544 4.640 -0.000 0.000 0.211 406 D C 0.782 177.054 176.300 -0.047 0.000 0.964 406 D CA 0.681 54.679 54.000 -0.004 0.000 0.877 406 D CB -0.530 40.281 40.800 0.017 0.000 0.924 406 D HN 0.146 nan 8.370 nan 0.000 0.515 407 L N 1.214 122.430 121.223 -0.010 0.000 2.375 407 L HA 0.242 4.582 4.340 -0.000 0.000 0.268 407 L C 0.744 177.562 176.870 -0.087 0.000 1.058 407 L CA -1.001 53.834 54.840 -0.008 0.000 0.803 407 L CB 1.696 43.812 42.059 0.095 0.000 1.212 407 L HN -0.069 nan 8.230 nan 0.000 0.451 408 S N -0.242 115.413 115.700 -0.076 0.000 2.592 408 S HA 0.034 4.504 4.470 -0.000 0.000 0.271 408 S C 0.661 175.216 174.600 -0.074 0.000 1.326 408 S CA -0.555 57.583 58.200 -0.104 0.000 1.024 408 S CB 1.397 64.552 63.200 -0.075 0.000 0.921 408 S HN 0.724 nan 8.310 nan 0.000 0.527 409 Q N 2.188 121.936 119.800 -0.087 0.000 2.133 409 Q HA -0.234 4.106 4.340 -0.000 0.000 0.208 409 Q C 1.823 177.810 176.000 -0.023 0.000 0.991 409 Q CA 2.551 58.329 55.803 -0.042 0.000 0.867 409 Q CB -0.637 28.081 28.738 -0.034 0.000 0.911 409 Q HN 0.883 nan 8.270 nan 0.000 0.417 410 S N 0.434 116.115 115.700 -0.032 0.000 2.355 410 S HA -0.130 4.340 4.470 -0.000 0.000 0.222 410 S C 1.482 176.062 174.600 -0.033 0.000 1.031 410 S CA 1.119 59.301 58.200 -0.030 0.000 0.993 410 S CB -0.450 62.730 63.200 -0.034 0.000 0.859 410 S HN 0.424 nan 8.310 nan 0.000 0.453 411 D N 1.144 121.527 120.400 -0.028 0.000 2.218 411 D HA 0.016 4.656 4.640 -0.000 0.000 0.204 411 D C 2.165 178.471 176.300 0.010 0.000 0.976 411 D CA 0.669 54.659 54.000 -0.018 0.000 0.853 411 D CB -0.155 40.645 40.800 0.001 0.000 0.939 411 D HN 0.329 nan 8.370 nan 0.000 0.481 412 R N 0.293 120.804 120.500 0.019 0.000 2.057 412 R HA 0.034 4.374 4.340 -0.000 0.000 0.229 412 R C 2.206 178.501 176.300 -0.007 0.000 1.136 412 R CA 1.110 57.225 56.100 0.024 0.000 0.952 412 R CB -0.294 30.025 30.300 0.033 0.000 0.848 412 R HN 0.062 nan 8.270 nan 0.000 0.430 413 A N 1.348 124.163 122.820 -0.009 0.000 2.070 413 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 413 A C 1.944 179.510 177.584 -0.030 0.000 1.159 413 A CA 1.217 53.248 52.037 -0.009 0.000 0.656 413 A CB -0.355 18.640 19.000 -0.009 0.000 0.800 413 A HN 0.212 nan 8.150 nan 0.000 0.453 414 K N -2.235 118.123 120.400 -0.070 0.000 2.360 414 K HA -0.149 4.171 4.320 -0.000 0.000 0.201 414 K C -0.410 176.022 176.600 -0.280 0.000 1.046 414 K CA 0.993 57.169 56.287 -0.185 0.000 0.940 414 K CB -0.127 32.237 32.500 -0.226 0.000 0.748 414 K HN 0.518 nan 8.250 nan 0.000 0.465 415 Y N -0.572 119.722 120.300 -0.010 0.000 2.614 415 Y HA 0.222 4.772 4.550 -0.000 0.000 0.296 415 Y C 0.751 176.656 175.900 0.008 0.000 0.942 415 Y CA -0.438 57.662 58.100 0.000 0.000 1.111 415 Y CB 0.876 39.347 38.460 0.018 0.000 1.182 415 Y HN 0.193 nan 8.280 nan 0.000 0.624 416 G N 0.293 109.188 108.800 0.159 0.000 2.353 416 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.258 416 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.258 416 G C 0.319 175.350 174.900 0.219 0.000 1.013 416 G CA 0.380 45.565 45.100 0.141 0.000 0.622 416 G HN 0.232 nan 8.290 nan 0.000 0.535 417 I N 2.283 122.885 120.570 0.054 0.000 2.581 417 I HA 0.268 4.438 4.170 -0.000 0.000 0.285 417 I C 0.775 176.890 176.117 -0.004 0.000 1.129 417 I CA 0.558 61.808 61.300 -0.082 0.000 1.397 417 I CB 0.084 37.802 38.000 -0.470 0.000 1.399 417 I HN 0.125 nan 8.210 nan 0.000 0.537 418 M N 5.043 124.675 119.600 0.054 0.000 2.578 418 M HA 0.272 4.752 4.480 -0.000 0.000 0.321 418 M C 0.703 177.048 176.300 0.076 0.000 1.182 418 M CA -0.641 54.701 55.300 0.070 0.000 0.965 418 M CB 1.471 34.128 32.600 0.095 0.000 1.694 418 M HN 0.310 nan 8.290 nan 0.000 0.461 419 D N 0.608 121.064 120.400 0.093 0.000 2.403 419 D HA -0.060 4.580 4.640 -0.000 0.000 0.227 419 D C 1.181 177.536 176.300 0.091 0.000 0.995 419 D CA 0.979 55.046 54.000 0.110 0.000 0.928 419 D CB -0.135 40.744 40.800 0.131 0.000 0.887 419 D HN 0.606 nan 8.370 nan 0.000 0.529 420 N N -0.506 118.248 118.700 0.090 0.000 2.336 420 N HA -0.008 4.732 4.740 -0.000 0.000 0.177 420 N C 0.360 175.918 175.510 0.079 0.000 1.018 420 N CA -0.388 52.719 53.050 0.095 0.000 0.878 420 N CB 0.363 38.919 38.487 0.114 0.000 0.997 420 N HN 0.014 nan 8.380 nan 0.000 0.433 421 L N 2.136 123.402 121.223 0.071 0.000 2.578 421 L HA 0.030 4.370 4.340 -0.000 0.000 0.279 421 L C -0.756 176.068 176.870 -0.078 0.000 1.227 421 L CA 0.756 55.608 54.840 0.020 0.000 0.900 421 L CB 0.552 42.605 42.059 -0.010 0.000 1.144 421 L HN -0.218 nan 8.230 nan 0.000 0.496 422 V N 6.377 126.159 119.914 -0.221 0.000 2.569 422 V HA 0.477 4.597 4.120 -0.000 0.000 0.301 422 V C -0.186 175.680 176.094 -0.381 0.000 1.044 422 V CA -0.809 61.291 62.300 -0.333 0.000 0.874 422 V CB 1.802 33.326 31.823 -0.498 0.000 1.002 422 V HN 0.723 nan 8.190 nan 0.000 0.424 423 R N 3.673 124.060 120.500 -0.188 0.000 2.229 423 R HA 0.450 4.790 4.340 -0.000 0.000 0.332 423 R C -1.792 174.494 176.300 -0.022 0.000 0.989 423 R CA -0.444 55.610 56.100 -0.077 0.000 0.842 423 R CB 1.054 31.323 30.300 -0.051 0.000 1.119 423 R HN 0.556 nan 8.270 nan 0.000 0.456 424 F N 2.418 122.347 119.950 -0.036 0.000 2.388 424 F HA 0.205 4.732 4.527 0.000 0.000 0.358 424 F C 0.098 175.798 175.800 -0.166 0.000 1.122 424 F CA -0.320 57.602 58.000 -0.129 0.000 1.056 424 F CB 1.717 40.625 39.000 -0.152 0.000 1.155 424 F HN 0.330 nan 8.300 nan 0.000 0.461 425 S N 7.169 122.833 115.700 -0.060 0.000 2.466 425 S HA 0.392 4.862 4.470 -0.000 0.000 0.313 425 S C -0.562 174.159 174.600 0.202 0.000 1.078 425 S CA -0.506 57.782 58.200 0.147 0.000 1.115 425 S CB -0.722 62.564 63.200 0.143 0.000 1.006 425 S HN 0.384 nan 8.310 nan 0.000 0.487 426 F N 3.738 124.013 119.950 0.540 0.000 2.571 426 F HA 0.339 4.866 4.527 0.000 0.000 0.384 426 F C 1.639 177.632 175.800 0.322 0.000 1.058 426 F CA 0.573 58.857 58.000 0.473 0.000 1.200 426 F CB 0.245 39.444 39.000 0.331 0.000 1.077 426 F HN 0.685 nan 8.300 nan 0.000 0.558 427 G N 1.855 110.906 108.800 0.418 0.000 2.711 427 G HA2 0.184 4.144 3.960 -0.000 0.000 0.186 427 G HA3 0.184 4.144 3.960 -0.000 0.000 0.186 427 G C 0.468 175.518 174.900 0.249 0.000 1.635 427 G CA -0.237 45.023 45.100 0.266 0.000 1.065 427 G HN 0.471 nan 8.290 nan 0.000 0.545 428 V N 0.122 120.138 119.914 0.169 0.000 3.432 428 V HA 0.209 4.329 4.120 -0.000 0.000 0.298 428 V C 0.425 176.592 176.094 0.122 0.000 1.464 428 V CA 0.132 62.510 62.300 0.131 0.000 1.046 428 V CB -0.057 31.811 31.823 0.075 0.000 0.887 428 V HN 0.569 nan 8.190 nan 0.000 0.441 429 E N 0.781 121.066 120.200 0.142 0.000 2.447 429 E HA 0.026 4.376 4.350 -0.000 0.000 0.259 429 E C -0.082 176.598 176.600 0.133 0.000 1.196 429 E CA 0.220 56.694 56.400 0.123 0.000 0.995 429 E CB 0.250 30.026 29.700 0.127 0.000 0.974 429 E HN 0.272 nan 8.360 nan 0.000 0.465 430 D N 0.275 120.738 120.400 0.105 0.000 2.450 430 D HA -0.036 4.604 4.640 -0.000 0.000 0.247 430 D C 0.252 176.643 176.300 0.151 0.000 1.162 430 D CA 0.071 54.139 54.000 0.113 0.000 0.879 430 D CB 0.301 41.144 40.800 0.071 0.000 1.163 430 D HN 0.322 nan 8.370 nan 0.000 0.472 431 F N 3.499 123.454 119.950 0.007 0.000 2.032 431 F HA -0.321 4.206 4.527 -0.000 0.000 0.297 431 F C 1.766 177.559 175.800 -0.012 0.000 1.125 431 F CA 1.859 59.847 58.000 -0.020 0.000 1.202 431 F CB -0.373 38.596 39.000 -0.051 0.000 0.958 431 F HN 0.442 nan 8.300 nan 0.000 0.491 432 D N 0.302 120.552 120.400 -0.249 0.000 2.133 432 D HA -0.225 4.415 4.640 -0.000 0.000 0.192 432 D C 1.969 178.134 176.300 -0.225 0.000 1.001 432 D CA 1.850 55.642 54.000 -0.346 0.000 0.844 432 D CB -0.653 40.062 40.800 -0.142 0.000 0.944 432 D HN 0.393 nan 8.370 nan 0.000 0.447 433 D N 0.083 120.427 120.400 -0.094 0.000 2.117 433 D HA -0.078 4.562 4.640 -0.000 0.000 0.197 433 D C 2.423 178.705 176.300 -0.031 0.000 0.987 433 D CA 0.369 54.344 54.000 -0.042 0.000 0.829 433 D CB -0.264 40.540 40.800 0.006 0.000 0.961 433 D HN 0.230 nan 8.370 nan 0.000 0.460 434 L N 0.584 121.804 121.223 -0.006 0.000 2.005 434 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 434 L C 2.506 179.360 176.870 -0.025 0.000 1.072 434 L CA 1.098 55.979 54.840 0.069 0.000 0.744 434 L CB -0.342 41.846 42.059 0.214 0.000 0.895 434 L HN -0.017 nan 8.230 nan 0.000 0.433 435 K N 0.610 120.874 120.400 -0.227 0.000 2.020 435 K HA -0.246 4.074 4.320 -0.000 0.000 0.212 435 K C 2.102 178.604 176.600 -0.163 0.000 1.050 435 K CA 1.722 57.830 56.287 -0.297 0.000 0.929 435 K CB -0.238 31.827 32.500 -0.726 0.000 0.714 435 K HN 0.243 nan 8.250 nan 0.000 0.443 436 A N 1.227 123.951 122.820 -0.161 0.000 1.908 436 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 436 A C 1.909 179.478 177.584 -0.025 0.000 1.181 436 A CA 2.246 54.233 52.037 -0.084 0.000 0.627 436 A CB -0.911 18.042 19.000 -0.078 0.000 0.818 436 A HN 0.657 nan 8.150 nan 0.000 0.445 437 D N -0.152 120.244 120.400 -0.007 0.000 2.097 437 D HA -0.115 4.525 4.640 -0.000 0.000 0.195 437 D C 1.756 178.101 176.300 0.075 0.000 0.989 437 D CA 1.457 55.477 54.000 0.033 0.000 0.827 437 D CB -0.253 40.577 40.800 0.050 0.000 0.966 437 D HN 0.478 nan 8.370 nan 0.000 0.456 438 I N 0.057 120.680 120.570 0.089 0.000 2.286 438 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 438 I C 2.404 178.609 176.117 0.148 0.000 1.115 438 I CA 0.593 61.994 61.300 0.169 0.000 1.392 438 I CB -0.204 37.840 38.000 0.075 0.000 1.065 438 I HN 0.133 nan 8.210 nan 0.000 0.418 439 L N 0.217 121.469 121.223 0.049 0.000 2.005 439 L HA -0.226 4.114 4.340 -0.000 0.000 0.207 439 L C 2.794 179.711 176.870 0.078 0.000 1.072 439 L CA 1.365 56.230 54.840 0.041 0.000 0.744 439 L CB -0.821 41.253 42.059 0.025 0.000 0.895 439 L HN 0.368 nan 8.230 nan 0.000 0.433 440 Q N 0.774 120.613 119.800 0.066 0.000 2.112 440 Q HA -0.280 4.060 4.340 -0.000 0.000 0.206 440 Q C 2.059 178.121 176.000 0.103 0.000 0.987 440 Q CA 2.370 58.213 55.803 0.066 0.000 0.858 440 Q CB -0.125 28.638 28.738 0.040 0.000 0.905 440 Q HN 0.503 nan 8.270 nan 0.000 0.420 441 A N 1.207 124.118 122.820 0.152 0.000 1.873 441 A HA -0.104 4.216 4.320 -0.000 0.000 0.215 441 A C 2.335 180.131 177.584 0.355 0.000 1.186 441 A CA 1.279 53.458 52.037 0.236 0.000 0.616 441 A CB -0.812 18.322 19.000 0.224 0.000 0.823 441 A HN 0.435 nan 8.150 nan 0.000 0.442 442 L N -0.461 120.939 121.223 0.295 0.000 2.187 442 L HA -0.190 4.150 4.340 -0.000 0.000 0.213 442 L C 1.428 178.340 176.870 0.070 0.000 1.100 442 L CA 1.200 56.051 54.840 0.017 0.000 0.765 442 L CB -0.505 41.338 42.059 -0.360 0.000 0.904 442 L HN 0.286 nan 8.230 nan 0.000 0.437 443 D N -1.066 119.399 120.400 0.109 0.000 2.390 443 D HA -0.076 4.564 4.640 -0.000 0.000 0.235 443 D C 1.740 178.093 176.300 0.088 0.000 1.040 443 D CA 0.465 54.525 54.000 0.101 0.000 0.923 443 D CB 0.249 41.099 40.800 0.084 0.000 0.886 443 D HN 0.205 nan 8.370 nan 0.000 0.532 444 S N -1.100 114.663 115.700 0.106 0.000 2.545 444 S HA 0.198 4.668 4.470 -0.000 0.000 0.232 444 S C 1.081 175.735 174.600 0.090 0.000 1.070 444 S CA -0.418 57.839 58.200 0.094 0.000 0.923 444 S CB 0.701 63.965 63.200 0.106 0.000 0.806 444 S HN 0.111 nan 8.310 nan 0.000 0.506 445 I N 0.000 120.631 120.570 0.101 0.000 2.984 445 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 445 I CA 0.000 61.349 61.300 0.082 0.000 1.566 445 I CB 0.000 38.035 38.000 0.058 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494