REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1i48_1_I 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 0.000 175.846 175.900 -0.091 0.000 1.272 50 Y CA 0.000 58.059 58.100 -0.068 0.000 1.940 50 Y CB 0.000 38.410 38.460 -0.084 0.000 1.050 51 A N 0.461 123.186 122.820 -0.158 0.000 2.413 51 A HA 0.615 4.935 4.320 -0.000 0.000 0.307 51 A C 0.710 178.143 177.584 -0.250 0.000 1.087 51 A CA 0.120 51.940 52.037 -0.361 0.000 0.750 51 A CB 1.088 19.642 19.000 -0.742 0.000 1.296 51 A HN 0.588 nan 8.150 nan 0.000 0.423 52 S N 0.750 116.380 115.700 -0.115 0.000 2.335 52 S HA -0.126 4.344 4.470 -0.000 0.000 0.217 52 S C 1.335 175.945 174.600 0.017 0.000 1.032 52 S CA 1.638 59.848 58.200 0.016 0.000 0.985 52 S CB -1.048 62.231 63.200 0.131 0.000 0.896 52 S HN 1.109 nan 8.310 nan 0.000 0.445 53 F N 1.429 121.366 119.950 -0.022 0.000 2.788 53 F HA 0.445 4.972 4.527 -0.000 0.000 0.300 53 F C 0.250 176.047 175.800 -0.005 0.000 1.229 53 F CA -0.224 57.765 58.000 -0.017 0.000 1.446 53 F CB -0.662 38.319 39.000 -0.032 0.000 1.118 53 F HN 0.015 nan 8.300 nan 0.000 0.579 54 L N 2.259 123.271 121.223 -0.351 0.000 2.388 54 L HA 0.359 4.699 4.340 -0.000 0.000 0.267 54 L C -0.070 176.729 176.870 -0.118 0.000 0.995 54 L CA -0.319 54.369 54.840 -0.253 0.000 0.864 54 L CB 1.202 43.056 42.059 -0.342 0.000 1.216 54 L HN 0.176 nan 8.230 nan 0.000 0.430 55 N N 0.352 119.015 118.700 -0.061 0.000 2.382 55 N HA -0.010 4.730 4.740 -0.000 0.000 0.200 55 N C 0.675 176.164 175.510 -0.036 0.000 1.122 55 N CA 0.038 53.065 53.050 -0.037 0.000 0.870 55 N CB 1.038 39.515 38.487 -0.015 0.000 1.176 55 N HN 0.443 nan 8.380 nan 0.000 0.474 56 S N 1.384 117.063 115.700 -0.035 0.000 2.523 56 S HA 0.113 4.583 4.470 -0.000 0.000 0.275 56 S C 0.700 175.255 174.600 -0.075 0.000 1.281 56 S CA -0.450 57.728 58.200 -0.038 0.000 1.050 56 S CB 1.183 64.374 63.200 -0.015 0.000 0.937 56 S HN -0.044 nan 8.310 nan 0.000 0.492 57 D N 4.743 125.097 120.400 -0.077 0.000 2.133 57 D HA -0.111 4.529 4.640 -0.000 0.000 0.192 57 D C 2.038 178.216 176.300 -0.202 0.000 1.001 57 D CA 1.930 55.864 54.000 -0.111 0.000 0.844 57 D CB -0.892 39.858 40.800 -0.083 0.000 0.944 57 D HN 0.794 nan 8.370 nan 0.000 0.447 58 G N 0.226 108.862 108.800 -0.273 0.000 2.514 58 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.217 58 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.217 58 G C 1.881 176.431 174.900 -0.584 0.000 1.198 58 G CA 1.479 46.106 45.100 -0.789 0.000 0.780 58 G HN 0.283 nan 8.290 nan 0.000 0.565 59 S N -0.082 115.470 115.700 -0.247 0.000 2.374 59 S HA -0.145 4.325 4.470 -0.000 0.000 0.227 59 S C 2.491 177.056 174.600 -0.058 0.000 1.037 59 S CA 1.295 59.451 58.200 -0.072 0.000 1.024 59 S CB -0.327 62.866 63.200 -0.012 0.000 0.861 59 S HN 0.207 nan 8.310 nan 0.000 0.456 60 V N 1.998 121.838 119.914 -0.123 0.000 2.244 60 V HA -0.180 3.940 4.120 -0.000 0.000 0.244 60 V C 2.646 178.632 176.094 -0.180 0.000 1.042 60 V CA 1.657 63.876 62.300 -0.135 0.000 1.006 60 V CB -1.304 30.435 31.823 -0.140 0.000 0.641 60 V HN 0.551 nan 8.190 nan 0.000 0.446 61 A N -0.708 121.988 122.820 -0.207 0.000 2.148 61 A HA -0.206 4.114 4.320 -0.000 0.000 0.222 61 A C 2.107 179.577 177.584 -0.191 0.000 1.161 61 A CA 2.039 53.957 52.037 -0.197 0.000 0.662 61 A CB -0.583 18.301 19.000 -0.194 0.000 0.799 61 A HN 0.594 nan 8.150 nan 0.000 0.466 62 I N -2.971 117.478 120.570 -0.202 0.000 2.512 62 I HA -0.030 4.140 4.170 -0.000 0.000 0.247 62 I C 1.951 177.863 176.117 -0.341 0.000 1.094 62 I CA 0.918 62.068 61.300 -0.249 0.000 1.427 62 I CB -0.101 37.756 38.000 -0.239 0.000 1.149 62 I HN 0.336 nan 8.210 nan 0.000 0.438 63 H N 0.399 119.415 119.070 -0.089 0.000 2.648 63 H HA 0.390 4.946 4.556 -0.000 0.000 0.265 63 H C 0.903 176.141 175.328 -0.150 0.000 0.961 63 H CA 0.054 56.075 56.048 -0.045 0.000 1.185 63 H CB 0.225 30.013 29.762 0.044 0.000 1.449 63 H HN 0.185 nan 8.280 nan 0.000 0.523 64 A N 1.024 123.685 122.820 -0.264 0.000 2.567 64 A HA 0.336 4.656 4.320 -0.000 0.000 0.240 64 A C 1.578 178.827 177.584 -0.558 0.000 1.053 64 A CA 0.794 52.378 52.037 -0.756 0.000 0.755 64 A CB -0.795 17.870 19.000 -0.557 0.000 0.978 64 A HN 0.701 nan 8.150 nan 0.000 0.507 65 G N 1.757 110.118 108.800 -0.732 0.000 2.225 65 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.267 65 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.267 65 G C 0.270 175.189 174.900 0.032 0.000 1.024 65 G CA 1.119 46.141 45.100 -0.131 0.000 0.784 65 G HN 0.930 nan 8.290 nan 0.000 0.507 66 E N -2.189 118.081 120.200 0.118 0.000 3.902 66 E HA 0.138 4.488 4.350 -0.000 0.000 0.247 66 E C 2.073 178.803 176.600 0.218 0.000 1.284 66 E CA -0.126 56.354 56.400 0.133 0.000 1.773 66 E CB -0.065 29.670 29.700 0.059 0.000 1.684 66 E HN 0.082 nan 8.360 nan 0.000 0.762 67 R N 1.693 122.376 120.500 0.305 0.000 2.165 67 R HA -0.162 4.178 4.340 -0.000 0.000 0.254 67 R C 1.962 178.400 176.300 0.231 0.000 1.153 67 R CA 1.692 57.984 56.100 0.321 0.000 0.971 67 R CB -0.717 29.790 30.300 0.345 0.000 0.878 67 R HN 0.196 nan 8.270 nan 0.000 0.449 68 L N -2.289 119.082 121.223 0.247 0.000 2.004 68 L HA 0.198 4.538 4.340 -0.000 0.000 0.205 68 L C 1.411 178.349 176.870 0.113 0.000 1.089 68 L CA 1.044 55.964 54.840 0.133 0.000 0.756 68 L CB -0.537 41.531 42.059 0.015 0.000 0.900 68 L HN 0.402 nan 8.230 nan 0.000 0.440 69 G N -2.013 106.868 108.800 0.134 0.000 2.725 69 G HA2 0.523 4.483 3.960 -0.000 0.000 0.288 69 G HA3 0.523 4.483 3.960 -0.000 0.000 0.288 69 G C -0.289 174.679 174.900 0.113 0.000 1.399 69 G CA -0.455 44.706 45.100 0.102 0.000 0.859 69 G HN -0.005 nan 8.290 nan 0.000 0.479 70 R N -1.261 119.292 120.500 0.088 0.000 2.555 70 R HA 0.261 4.601 4.340 -0.000 0.000 0.312 70 R C 1.393 177.741 176.300 0.079 0.000 0.938 70 R CA 0.690 56.842 56.100 0.086 0.000 1.112 70 R CB 0.902 31.250 30.300 0.079 0.000 1.535 70 R HN 1.341 nan 8.270 nan 0.000 0.525 71 G N 1.512 110.352 108.800 0.066 0.000 2.187 71 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.261 71 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.261 71 G C 0.387 175.325 174.900 0.064 0.000 1.000 71 G CA 0.588 45.723 45.100 0.058 0.000 0.718 71 G HN 0.369 nan 8.290 nan 0.000 0.519 72 I N 0.728 121.335 120.570 0.061 0.000 4.310 72 I HA 0.154 4.324 4.170 -0.000 0.000 0.328 72 I C 1.108 177.251 176.117 0.045 0.000 1.406 72 I CA 0.425 61.759 61.300 0.056 0.000 1.174 72 I CB 0.500 38.535 38.000 0.058 0.000 1.279 72 I HN 0.323 nan 8.210 nan 0.000 0.471 73 V N 2.407 122.347 119.914 0.044 0.000 4.207 73 V HA -0.233 3.887 4.120 -0.000 0.000 0.498 73 V C 0.042 176.157 176.094 0.035 0.000 0.914 73 V CA 1.279 63.602 62.300 0.038 0.000 1.956 73 V CB -2.173 29.669 31.823 0.031 0.000 2.233 73 V HN 0.703 nan 8.190 nan 0.000 0.505 74 T N 0.519 115.095 114.554 0.037 0.000 2.977 74 T HA 0.511 4.861 4.350 -0.000 0.000 0.345 74 T C -0.177 174.544 174.700 0.035 0.000 1.562 74 T CA -0.253 61.867 62.100 0.032 0.000 1.090 74 T CB 1.723 70.610 68.868 0.032 0.000 1.383 74 T HN 0.744 nan 8.240 nan 0.000 0.484 75 D N 0.353 120.771 120.400 0.029 0.000 2.324 75 D HA 0.364 5.004 4.640 -0.000 0.000 0.235 75 D C 0.830 177.150 176.300 0.034 0.000 1.095 75 D CA -0.324 53.695 54.000 0.030 0.000 0.871 75 D CB -0.340 40.474 40.800 0.024 0.000 0.906 75 D HN 0.858 nan 8.370 nan 0.000 0.522 76 A N 0.124 122.965 122.820 0.036 0.000 2.340 76 A HA 0.423 4.743 4.320 -0.000 0.000 0.268 76 A C 1.127 178.742 177.584 0.052 0.000 1.100 76 A CA -0.613 51.446 52.037 0.038 0.000 0.803 76 A CB 0.381 19.400 19.000 0.032 0.000 1.043 76 A HN 0.093 nan 8.150 nan 0.000 0.488 77 I N 0.953 121.556 120.570 0.054 0.000 2.233 77 I HA -0.099 4.071 4.170 -0.000 0.000 0.243 77 I C 1.931 178.089 176.117 0.068 0.000 1.093 77 I CA 1.881 63.219 61.300 0.065 0.000 1.380 77 I CB -0.264 37.772 38.000 0.060 0.000 1.067 77 I HN 0.824 nan 8.210 nan 0.000 0.413 78 T N -2.039 112.560 114.554 0.076 0.000 2.816 78 T HA 0.199 4.549 4.350 -0.000 0.000 0.282 78 T C 0.328 175.101 174.700 0.122 0.000 0.993 78 T CA -0.602 61.564 62.100 0.111 0.000 0.994 78 T CB 0.875 69.851 68.868 0.179 0.000 1.025 78 T HN -0.025 nan 8.240 nan 0.000 0.529 79 T N 4.067 118.726 114.554 0.175 0.000 2.794 79 T HA 0.414 4.764 4.350 -0.000 0.000 0.296 79 T C -2.180 172.614 174.700 0.157 0.000 0.949 79 T CA -0.792 61.399 62.100 0.153 0.000 1.101 79 T CB 0.674 69.627 68.868 0.142 0.000 0.905 79 T HN 0.588 nan 8.240 nan 0.000 0.516 80 P HA 0.203 nan 4.420 nan 0.000 0.275 80 P C -0.832 176.455 177.300 -0.023 0.000 1.228 80 P CA -0.396 62.700 63.100 -0.007 0.000 0.786 80 P CB 0.608 32.305 31.700 -0.005 0.000 0.927 81 V N 3.653 123.501 119.914 -0.109 0.000 2.353 81 V HA 0.082 4.202 4.120 -0.000 0.000 0.264 81 V C 0.555 176.598 176.094 -0.086 0.000 1.049 81 V CA -0.555 61.682 62.300 -0.105 0.000 0.896 81 V CB 1.072 32.772 31.823 -0.205 0.000 1.025 81 V HN 0.251 nan 8.190 nan 0.000 0.475 82 V N 5.468 125.343 119.914 -0.065 0.000 2.372 82 V HA 0.245 4.365 4.120 -0.000 0.000 0.261 82 V C 0.678 176.709 176.094 -0.106 0.000 1.055 82 V CA -0.358 61.895 62.300 -0.078 0.000 0.930 82 V CB 0.718 32.502 31.823 -0.066 0.000 1.031 82 V HN 0.801 nan 8.190 nan 0.000 0.479 83 N N 3.410 122.041 118.700 -0.115 0.000 3.322 83 N HA 0.174 4.914 4.740 -0.000 0.000 0.290 83 N C -0.069 175.338 175.510 -0.172 0.000 1.297 83 N CA 0.110 53.082 53.050 -0.130 0.000 1.167 83 N CB 1.193 39.615 38.487 -0.109 0.000 1.434 83 N HN 0.628 nan 8.380 nan 0.000 0.526 84 T N -0.958 113.450 114.554 -0.243 0.000 2.885 84 T HA 0.254 4.604 4.350 -0.000 0.000 0.285 84 T C 1.221 175.663 174.700 -0.430 0.000 1.019 84 T CA -0.508 61.382 62.100 -0.349 0.000 1.010 84 T CB 1.035 69.605 68.868 -0.497 0.000 1.022 84 T HN 0.279 nan 8.240 nan 0.000 0.466 85 S N 1.996 117.442 115.700 -0.424 0.000 2.517 85 S HA 0.629 5.099 4.470 -0.000 0.000 0.214 85 S C 0.561 174.735 174.600 -0.711 0.000 0.991 85 S CA 0.229 58.143 58.200 -0.476 0.000 0.906 85 S CB 0.086 63.093 63.200 -0.322 0.000 0.789 85 S HN 1.020 nan 8.310 nan 0.000 0.513 86 A N -0.138 122.265 122.820 -0.696 0.000 2.536 86 A HA 0.734 5.054 4.320 -0.000 0.000 0.293 86 A C -2.196 174.913 177.584 -0.792 0.000 1.119 86 A CA -0.929 50.729 52.037 -0.632 0.000 0.654 86 A CB 0.480 19.329 19.000 -0.251 0.000 1.291 86 A HN 0.345 nan 8.150 nan 0.000 0.439 87 Y N -0.393 119.838 120.300 -0.115 0.000 2.442 87 Y HA 0.589 5.139 4.550 -0.000 0.000 0.344 87 Y C -0.073 175.682 175.900 -0.243 0.000 0.976 87 Y CA -0.729 57.249 58.100 -0.204 0.000 1.040 87 Y CB 1.603 39.876 38.460 -0.311 0.000 1.228 87 Y HN 0.791 nan 8.280 nan 0.000 0.451 88 F N 0.209 120.062 119.950 -0.162 0.000 2.403 88 F HA 0.907 5.434 4.527 -0.000 0.000 0.326 88 F C -1.482 174.055 175.800 -0.439 0.000 1.099 88 F CA -1.654 56.268 58.000 -0.130 0.000 1.036 88 F CB 0.792 39.782 39.000 -0.017 0.000 1.336 88 F HN 0.167 nan 8.300 nan 0.000 0.497 89 F N 0.408 120.479 119.950 0.202 0.000 2.565 89 F HA 0.401 4.928 4.527 -0.000 0.000 0.313 89 F C 0.968 176.942 175.800 0.290 0.000 1.091 89 F CA -0.966 57.080 58.000 0.077 0.000 0.915 89 F CB 1.512 40.553 39.000 0.067 0.000 1.208 89 F HN 0.467 nan 8.300 nan 0.000 0.453 90 N N 1.333 120.244 118.700 0.352 0.000 2.142 90 N HA -0.099 4.641 4.740 -0.000 0.000 0.186 90 N C -0.297 175.352 175.510 0.233 0.000 1.023 90 N CA 1.216 54.450 53.050 0.308 0.000 0.852 90 N CB 0.069 38.680 38.487 0.207 0.000 0.998 90 N HN 0.634 nan 8.380 nan 0.000 0.424 91 K N -2.326 118.203 120.400 0.215 0.000 2.568 91 K HA 0.370 4.690 4.320 -0.000 0.000 0.273 91 K C 0.347 177.019 176.600 0.120 0.000 0.951 91 K CA -0.624 55.751 56.287 0.147 0.000 0.854 91 K CB 0.867 33.429 32.500 0.104 0.000 1.424 91 K HN -0.318 nan 8.250 nan 0.000 0.427 92 T N -0.203 114.393 114.554 0.070 0.000 2.685 92 T HA -0.310 4.040 4.350 -0.000 0.000 0.268 92 T C 1.948 176.657 174.700 0.015 0.000 1.034 92 T CA 2.349 64.459 62.100 0.017 0.000 1.149 92 T CB -0.579 68.296 68.868 0.010 0.000 0.860 92 T HN 0.783 nan 8.240 nan 0.000 0.449 93 S N 1.714 117.437 115.700 0.038 0.000 2.387 93 S HA -0.246 4.224 4.470 -0.000 0.000 0.230 93 S C 1.928 176.561 174.600 0.056 0.000 1.035 93 S CA 1.574 59.797 58.200 0.038 0.000 1.014 93 S CB -0.481 62.745 63.200 0.043 0.000 0.836 93 S HN 0.647 nan 8.310 nan 0.000 0.466 94 E N 0.532 120.787 120.200 0.091 0.000 2.046 94 E HA -0.026 4.324 4.350 -0.000 0.000 0.190 94 E C 2.102 178.797 176.600 0.158 0.000 0.982 94 E CA 1.063 57.551 56.400 0.148 0.000 0.800 94 E CB -0.331 29.494 29.700 0.208 0.000 0.756 94 E HN 0.468 nan 8.360 nan 0.000 0.449 95 L N 1.474 122.708 121.223 0.018 0.000 2.043 95 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 95 L C 2.000 178.826 176.870 -0.073 0.000 1.075 95 L CA 1.605 56.244 54.840 -0.335 0.000 0.752 95 L CB -0.388 41.300 42.059 -0.618 0.000 0.891 95 L HN 0.143 nan 8.230 nan 0.000 0.432 96 I N -0.484 120.065 120.570 -0.036 0.000 2.142 96 I HA -0.314 3.856 4.170 -0.000 0.000 0.240 96 I C 2.151 178.276 176.117 0.012 0.000 1.078 96 I CA 1.578 62.867 61.300 -0.018 0.000 1.343 96 I CB -0.482 37.511 38.000 -0.012 0.000 1.046 96 I HN 0.297 nan 8.210 nan 0.000 0.405 97 D N 0.487 120.920 120.400 0.055 0.000 2.116 97 D HA -0.261 4.379 4.640 -0.000 0.000 0.193 97 D C 1.886 178.241 176.300 0.091 0.000 0.998 97 D CA 1.455 55.495 54.000 0.067 0.000 0.836 97 D CB -0.473 40.382 40.800 0.092 0.000 0.951 97 D HN 0.303 nan 8.370 nan 0.000 0.449 98 F N 1.830 121.804 119.950 0.040 0.000 2.069 98 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 98 F C 1.926 177.742 175.800 0.027 0.000 1.113 98 F CA 1.373 59.413 58.000 0.066 0.000 1.214 98 F CB -0.083 39.036 39.000 0.199 0.000 0.978 98 F HN -0.238 nan 8.300 nan 0.000 0.474 99 K N 0.589 120.818 120.400 -0.286 0.000 2.209 99 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 99 K C 1.558 177.990 176.600 -0.281 0.000 1.048 99 K CA 1.257 57.308 56.287 -0.393 0.000 0.940 99 K CB -0.427 31.983 32.500 -0.150 0.000 0.729 99 K HN 0.506 nan 8.250 nan 0.000 0.451 100 E N 0.703 120.802 120.200 -0.169 0.000 2.437 100 E HA -0.014 4.336 4.350 -0.000 0.000 0.189 100 E C -0.466 176.064 176.600 -0.117 0.000 1.054 100 E CA -0.099 56.232 56.400 -0.115 0.000 0.874 100 E CB 0.225 29.889 29.700 -0.060 0.000 1.011 100 E HN -0.037 nan 8.360 nan 0.000 0.474 101 K N 0.273 120.565 120.400 -0.181 0.000 3.162 101 K HA -0.205 4.115 4.320 -0.000 0.000 0.268 101 K C 0.527 177.097 176.600 -0.051 0.000 1.062 101 K CA 0.347 56.551 56.287 -0.138 0.000 0.769 101 K CB -1.144 31.283 32.500 -0.120 0.000 1.274 101 K HN 0.104 nan 8.250 nan 0.000 0.478 102 R N -0.926 119.568 120.500 -0.010 0.000 2.487 102 R HA 0.206 4.546 4.340 -0.000 0.000 0.272 102 R C 0.629 176.964 176.300 0.058 0.000 0.928 102 R CA -0.143 55.969 56.100 0.020 0.000 1.077 102 R CB 0.725 31.037 30.300 0.019 0.000 1.265 102 R HN 0.202 nan 8.270 nan 0.000 0.537 103 R N -0.257 120.312 120.500 0.116 0.000 2.905 103 R HA 0.631 4.971 4.340 -0.000 0.000 0.260 103 R C -1.804 174.622 176.300 0.210 0.000 1.086 103 R CA -0.539 55.653 56.100 0.153 0.000 0.978 103 R CB 2.006 32.430 30.300 0.205 0.000 1.215 103 R HN 0.019 nan 8.270 nan 0.000 0.480 104 A N 1.017 123.898 122.820 0.103 0.000 2.331 104 A HA 0.693 5.013 4.320 -0.000 0.000 0.320 104 A C -1.083 176.400 177.584 -0.169 0.000 1.138 104 A CA -0.376 51.670 52.037 0.015 0.000 0.790 104 A CB 1.626 20.577 19.000 -0.082 0.000 1.206 104 A HN 0.552 nan 8.150 nan 0.000 0.470 105 S N 0.516 116.024 115.700 -0.320 0.000 2.586 105 S HA 0.476 4.946 4.470 -0.000 0.000 0.277 105 S C -0.491 173.722 174.600 -0.646 0.000 1.131 105 S CA -0.512 57.292 58.200 -0.660 0.000 0.848 105 S CB 0.228 62.892 63.200 -0.892 0.000 1.091 105 S HN 0.568 nan 8.310 nan 0.000 0.453 106 F N 1.827 121.439 119.950 -0.563 0.000 2.615 106 F HA 0.293 4.820 4.527 -0.000 0.000 0.297 106 F C 1.982 177.752 175.800 -0.049 0.000 1.124 106 F CA 0.853 58.656 58.000 -0.328 0.000 1.451 106 F CB -0.002 38.608 39.000 -0.650 0.000 1.103 106 F HN 0.923 nan 8.300 nan 0.000 0.569 107 E N -0.797 119.389 120.200 -0.024 0.000 4.234 107 E HA -0.389 3.961 4.350 -0.000 0.000 0.187 107 E C -0.329 176.542 176.600 0.450 0.000 1.237 107 E CA 1.658 58.214 56.400 0.260 0.000 2.362 107 E CB -1.192 28.858 29.700 0.583 0.000 1.813 107 E HN 0.352 nan 8.360 nan 0.000 0.402 108 Y N -0.400 119.995 120.300 0.157 0.000 2.524 108 Y HA 0.538 5.088 4.550 -0.000 0.000 0.344 108 Y C 1.009 176.911 175.900 0.004 0.000 1.012 108 Y CA 0.215 58.229 58.100 -0.143 0.000 1.068 108 Y CB 1.947 39.902 38.460 -0.841 0.000 1.249 108 Y HN 0.179 nan 8.280 nan 0.000 0.468 109 G N 2.508 110.994 108.800 -0.522 0.000 2.479 109 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.220 109 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.220 109 G C 1.421 176.275 174.900 -0.078 0.000 1.115 109 G CA 0.660 45.601 45.100 -0.266 0.000 0.757 109 G HN 0.632 nan 8.290 nan 0.000 0.560 110 R N -0.943 119.531 120.500 -0.044 0.000 2.240 110 R HA 0.045 4.385 4.340 -0.000 0.000 0.203 110 R C 0.993 177.481 176.300 0.313 0.000 1.011 110 R CA 0.325 56.505 56.100 0.133 0.000 1.007 110 R CB -0.007 30.401 30.300 0.181 0.000 0.911 110 R HN 0.431 nan 8.270 nan 0.000 0.468 111 Y N -0.848 119.534 120.300 0.137 0.000 2.461 111 Y HA 0.417 4.967 4.550 -0.000 0.000 0.277 111 Y C 0.955 177.067 175.900 0.353 0.000 1.182 111 Y CA -0.047 58.024 58.100 -0.049 0.000 1.276 111 Y CB 0.489 38.851 38.460 -0.164 0.000 1.087 111 Y HN 0.162 nan 8.280 nan 0.000 0.519 112 G N 0.134 109.208 108.800 0.458 0.000 2.368 112 G HA2 0.169 4.129 3.960 -0.000 0.000 0.302 112 G HA3 0.169 4.129 3.960 -0.000 0.000 0.302 112 G C -1.898 172.982 174.900 -0.033 0.000 1.329 112 G CA -0.984 44.373 45.100 0.429 0.000 0.935 112 G HN 0.093 nan 8.290 nan 0.000 0.590 113 N N 0.069 118.562 118.700 -0.346 0.000 2.635 113 N HA 0.349 5.089 4.740 -0.000 0.000 0.260 113 N C -2.152 173.054 175.510 -0.507 0.000 1.078 113 N CA -0.892 51.779 53.050 -0.632 0.000 1.012 113 N CB 2.869 41.242 38.487 -0.190 0.000 1.677 113 N HN 0.183 nan 8.380 nan 0.000 0.514 114 P HA -0.113 nan 4.420 nan 0.000 0.216 114 P C 1.244 178.541 177.300 -0.005 0.000 1.150 114 P CA 1.521 64.571 63.100 -0.084 0.000 0.843 114 P CB 0.254 31.930 31.700 -0.041 0.000 0.787 115 T N -1.144 113.387 114.554 -0.038 0.000 2.915 115 T HA -0.054 4.296 4.350 -0.000 0.000 0.269 115 T C 1.715 176.429 174.700 0.023 0.000 1.071 115 T CA 1.768 63.877 62.100 0.015 0.000 1.132 115 T CB -0.573 68.305 68.868 0.016 0.000 0.878 115 T HN 0.170 nan 8.240 nan 0.000 0.479 116 T N 1.602 116.159 114.554 0.005 0.000 2.814 116 T HA -0.051 4.299 4.350 -0.000 0.000 0.254 116 T C 2.157 176.885 174.700 0.047 0.000 1.037 116 T CA 1.375 63.490 62.100 0.025 0.000 1.143 116 T CB -0.544 68.342 68.868 0.031 0.000 0.866 116 T HN 0.402 nan 8.240 nan 0.000 0.431 117 V N 1.227 121.198 119.914 0.094 0.000 2.428 117 V HA -0.194 3.926 4.120 -0.000 0.000 0.255 117 V C 2.290 178.422 176.094 0.063 0.000 1.080 117 V CA 1.622 63.992 62.300 0.117 0.000 1.083 117 V CB -1.695 30.249 31.823 0.201 0.000 0.665 117 V HN 0.311 nan 8.190 nan 0.000 0.461 118 V N 0.413 120.357 119.914 0.049 0.000 2.214 118 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 118 V C 2.555 178.636 176.094 -0.022 0.000 1.047 118 V CA 2.497 64.807 62.300 0.017 0.000 0.998 118 V CB -0.940 30.893 31.823 0.018 0.000 0.633 118 V HN 0.611 nan 8.190 nan 0.000 0.446 119 L N 0.102 121.308 121.223 -0.027 0.000 2.081 119 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 119 L C 2.274 179.116 176.870 -0.047 0.000 1.080 119 L CA 2.046 56.854 54.840 -0.054 0.000 0.754 119 L CB -0.828 41.201 42.059 -0.049 0.000 0.893 119 L HN 0.424 nan 8.230 nan 0.000 0.433 120 E N -0.504 119.686 120.200 -0.017 0.000 2.017 120 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 120 E C 2.065 178.650 176.600 -0.025 0.000 0.997 120 E CA 1.654 58.048 56.400 -0.011 0.000 0.804 120 E CB -0.126 29.587 29.700 0.023 0.000 0.757 120 E HN 0.629 nan 8.360 nan 0.000 0.448 121 E N 0.574 120.762 120.200 -0.019 0.000 2.118 121 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 121 E C 2.097 178.636 176.600 -0.102 0.000 0.992 121 E CA 0.811 57.190 56.400 -0.036 0.000 0.804 121 E CB -0.057 29.637 29.700 -0.010 0.000 0.741 121 E HN 0.114 nan 8.360 nan 0.000 0.458 122 K N 0.904 121.227 120.400 -0.127 0.000 2.001 122 K HA -0.194 4.126 4.320 -0.000 0.000 0.214 122 K C 2.189 178.698 176.600 -0.151 0.000 1.050 122 K CA 1.460 57.638 56.287 -0.182 0.000 0.934 122 K CB -0.186 32.219 32.500 -0.157 0.000 0.718 122 K HN 0.053 nan 8.250 nan 0.000 0.443 123 I N 0.610 121.113 120.570 -0.111 0.000 2.163 123 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 123 I C 2.356 178.428 176.117 -0.074 0.000 1.085 123 I CA 1.112 62.353 61.300 -0.097 0.000 1.347 123 I CB -0.291 37.662 38.000 -0.078 0.000 1.044 123 I HN 0.192 nan 8.210 nan 0.000 0.408 124 S N 0.670 116.336 115.700 -0.057 0.000 2.372 124 S HA -0.309 4.161 4.470 -0.000 0.000 0.227 124 S C 2.224 176.799 174.600 -0.042 0.000 1.044 124 S CA 1.753 59.933 58.200 -0.034 0.000 1.050 124 S CB -0.482 62.706 63.200 -0.021 0.000 0.901 124 S HN 0.594 nan 8.310 nan 0.000 0.447 125 A N 1.212 123.985 122.820 -0.078 0.000 1.877 125 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 125 A C 2.157 179.695 177.584 -0.077 0.000 1.186 125 A CA 1.207 53.195 52.037 -0.083 0.000 0.620 125 A CB -0.792 18.095 19.000 -0.187 0.000 0.822 125 A HN 0.439 nan 8.150 nan 0.000 0.443 126 L N -0.530 120.633 121.223 -0.100 0.000 1.970 126 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 126 L C 2.482 179.318 176.870 -0.056 0.000 1.071 126 L CA 1.694 56.480 54.840 -0.090 0.000 0.751 126 L CB -0.613 41.379 42.059 -0.112 0.000 0.889 126 L HN 0.403 nan 8.230 nan 0.000 0.432 127 E N 0.047 120.224 120.200 -0.038 0.000 2.472 127 E HA -0.060 4.290 4.350 -0.000 0.000 0.200 127 E C 1.136 177.737 176.600 0.001 0.000 1.046 127 E CA 0.731 57.132 56.400 0.001 0.000 0.871 127 E CB -0.229 29.494 29.700 0.038 0.000 0.806 127 E HN 0.577 nan 8.360 nan 0.000 0.533 128 G N 1.302 110.095 108.800 -0.012 0.000 2.314 128 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.292 128 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.292 128 G C 0.263 175.166 174.900 0.005 0.000 1.059 128 G CA 0.479 45.577 45.100 -0.004 0.000 0.982 128 G HN 0.485 nan 8.290 nan 0.000 0.505 129 A N -1.122 121.701 122.820 0.005 0.000 2.282 129 A HA 0.884 5.204 4.320 -0.000 0.000 0.324 129 A C 1.006 178.596 177.584 0.010 0.000 1.119 129 A CA 0.517 52.561 52.037 0.011 0.000 0.880 129 A CB 0.901 19.909 19.000 0.014 0.000 1.294 129 A HN 0.344 nan 8.150 nan 0.000 0.493 130 E N -0.659 119.548 120.200 0.011 0.000 2.076 130 E HA 0.040 4.390 4.350 -0.000 0.000 0.190 130 E C 0.424 177.031 176.600 0.011 0.000 0.979 130 E CA 1.176 57.583 56.400 0.011 0.000 0.807 130 E CB 0.139 29.844 29.700 0.008 0.000 0.761 130 E HN 0.653 nan 8.360 nan 0.000 0.454 131 S N -1.254 114.450 115.700 0.007 0.000 2.552 131 S HA 0.380 4.850 4.470 -0.000 0.000 0.272 131 S C -1.097 173.503 174.600 0.000 0.000 1.150 131 S CA -0.890 57.313 58.200 0.005 0.000 0.849 131 S CB 2.031 65.233 63.200 0.004 0.000 1.113 131 S HN -0.045 nan 8.310 nan 0.000 0.458 132 T N 2.804 117.356 114.554 -0.003 0.000 2.893 132 T HA 0.693 5.043 4.350 -0.000 0.000 0.291 132 T C -1.298 173.389 174.700 -0.022 0.000 1.028 132 T CA -0.488 61.606 62.100 -0.011 0.000 0.995 132 T CB 1.388 70.249 68.868 -0.011 0.000 1.051 132 T HN 0.765 nan 8.240 nan 0.000 0.470 133 L N 2.535 123.731 121.223 -0.045 0.000 2.342 133 L HA 0.811 5.151 4.340 -0.000 0.000 0.271 133 L C -1.834 174.975 176.870 -0.102 0.000 1.008 133 L CA -0.741 54.047 54.840 -0.087 0.000 0.818 133 L CB 1.414 43.389 42.059 -0.140 0.000 1.296 133 L HN 0.602 nan 8.230 nan 0.000 0.427 134 L N 4.646 125.797 121.223 -0.120 0.000 2.343 134 L HA 0.525 4.865 4.340 -0.000 0.000 0.278 134 L C -0.322 176.467 176.870 -0.135 0.000 0.996 134 L CA -0.124 54.659 54.840 -0.096 0.000 0.831 134 L CB 1.787 43.824 42.059 -0.037 0.000 1.232 134 L HN 0.730 nan 8.230 nan 0.000 0.413 135 M N 1.230 120.759 119.600 -0.119 0.000 2.513 135 M HA 0.494 4.974 4.480 -0.000 0.000 0.250 135 M C 1.125 177.430 176.300 0.010 0.000 1.145 135 M CA 0.179 55.446 55.300 -0.055 0.000 0.948 135 M CB 1.024 33.587 32.600 -0.062 0.000 1.405 135 M HN 0.557 nan 8.290 nan 0.000 0.546 136 A N -0.520 122.325 122.820 0.042 0.000 2.132 136 A HA 0.361 4.681 4.320 -0.000 0.000 0.213 136 A C 0.283 177.856 177.584 -0.019 0.000 1.154 136 A CA 0.970 53.018 52.037 0.019 0.000 0.753 136 A CB -0.315 18.705 19.000 0.034 0.000 0.826 136 A HN 0.745 nan 8.150 nan 0.000 0.469 137 S N -3.887 111.792 115.700 -0.036 0.000 2.580 137 S HA 0.449 4.919 4.470 -0.000 0.000 0.281 137 S C 0.905 175.453 174.600 -0.087 0.000 1.129 137 S CA 0.258 58.420 58.200 -0.065 0.000 0.862 137 S CB 0.581 63.745 63.200 -0.059 0.000 1.090 137 S HN 0.932 nan 8.310 nan 0.000 0.451 138 G N 2.206 110.938 108.800 -0.114 0.000 2.574 138 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.220 138 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.220 138 G C 1.317 176.134 174.900 -0.138 0.000 1.173 138 G CA 1.645 46.666 45.100 -0.133 0.000 0.772 138 G HN 0.631 nan 8.290 nan 0.000 0.585 139 M N 0.216 119.735 119.600 -0.134 0.000 2.088 139 M HA -0.116 4.364 4.480 -0.000 0.000 0.256 139 M C 2.725 178.919 176.300 -0.177 0.000 1.071 139 M CA 0.939 56.158 55.300 -0.135 0.000 1.097 139 M CB -1.685 30.868 32.600 -0.078 0.000 1.315 139 M HN 0.403 nan 8.290 nan 0.000 0.406 140 C N -0.116 119.109 119.300 -0.125 0.000 2.388 140 C HA -0.219 4.241 4.460 -0.000 0.000 0.277 140 C C 2.829 177.740 174.990 -0.133 0.000 1.210 140 C CA 1.593 60.548 59.018 -0.106 0.000 1.743 140 C CB -1.411 26.308 27.740 -0.035 0.000 2.047 140 C HN 0.656 nan 8.230 nan 0.000 0.458 141 A N 1.003 123.753 122.820 -0.117 0.000 1.859 141 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 141 A C 2.336 179.820 177.584 -0.167 0.000 1.242 141 A CA 3.951 55.914 52.037 -0.123 0.000 0.661 141 A CB -1.568 17.371 19.000 -0.101 0.000 0.842 141 A HN 0.923 nan 8.150 nan 0.000 0.455 142 S N -1.170 114.413 115.700 -0.195 0.000 2.369 142 S HA -0.256 4.214 4.470 -0.000 0.000 0.225 142 S C 1.943 176.304 174.600 -0.398 0.000 1.043 142 S CA 2.170 60.194 58.200 -0.293 0.000 1.074 142 S CB -1.552 61.477 63.200 -0.286 0.000 0.962 142 S HN 0.619 nan 8.310 nan 0.000 0.433 143 T N 2.197 116.446 114.554 -0.508 0.000 2.592 143 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 143 T C 1.865 176.314 174.700 -0.418 0.000 1.060 143 T CA 1.926 63.522 62.100 -0.840 0.000 1.167 143 T CB -0.756 67.649 68.868 -0.772 0.000 0.863 143 T HN 0.292 nan 8.240 nan 0.000 0.431 144 V N 2.173 121.953 119.914 -0.222 0.000 2.220 144 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 144 V C 2.514 178.569 176.094 -0.066 0.000 1.049 144 V CA 2.317 64.569 62.300 -0.079 0.000 1.003 144 V CB -0.765 31.043 31.823 -0.025 0.000 0.634 144 V HN 0.546 nan 8.190 nan 0.000 0.444 145 M N -0.612 118.928 119.600 -0.100 0.000 2.146 145 M HA -0.303 4.177 4.480 -0.000 0.000 0.251 145 M C 2.122 178.379 176.300 -0.072 0.000 1.083 145 M CA 2.254 57.502 55.300 -0.087 0.000 1.076 145 M CB -0.496 32.032 32.600 -0.119 0.000 1.332 145 M HN 0.324 nan 8.290 nan 0.000 0.400 146 L N 0.089 121.255 121.223 -0.096 0.000 1.961 146 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 146 L C 2.439 179.336 176.870 0.046 0.000 1.072 146 L CA 1.377 56.202 54.840 -0.024 0.000 0.749 146 L CB -0.780 41.322 42.059 0.072 0.000 0.889 146 L HN 0.338 nan 8.230 nan 0.000 0.432 147 L N -0.331 120.956 121.223 0.107 0.000 2.263 147 L HA -0.220 4.120 4.340 -0.000 0.000 0.216 147 L C 2.654 179.554 176.870 0.050 0.000 1.111 147 L CA 1.225 56.124 54.840 0.098 0.000 0.773 147 L CB -0.886 41.254 42.059 0.136 0.000 0.906 147 L HN 0.264 nan 8.230 nan 0.000 0.439 148 A N -0.126 122.712 122.820 0.029 0.000 1.874 148 A HA 0.011 4.331 4.320 -0.000 0.000 0.214 148 A C 2.183 179.777 177.584 0.015 0.000 1.189 148 A CA 1.269 53.317 52.037 0.018 0.000 0.615 148 A CB -0.387 18.616 19.000 0.005 0.000 0.830 148 A HN 0.365 nan 8.150 nan 0.000 0.443 149 L N -0.678 120.552 121.223 0.012 0.000 2.221 149 L HA 0.114 4.454 4.340 -0.000 0.000 0.202 149 L C 0.365 177.249 176.870 0.024 0.000 1.074 149 L CA -0.034 54.816 54.840 0.017 0.000 0.795 149 L CB -0.387 41.682 42.059 0.016 0.000 0.960 149 L HN 0.005 nan 8.230 nan 0.000 0.458 150 V N 2.603 122.531 119.914 0.023 0.000 2.446 150 V HA 0.098 4.218 4.120 -0.000 0.000 0.276 150 V C -1.841 174.270 176.094 0.029 0.000 1.030 150 V CA -1.085 61.232 62.300 0.028 0.000 1.033 150 V CB -0.108 31.728 31.823 0.022 0.000 0.993 150 V HN 0.060 nan 8.190 nan 0.000 0.477 151 P HA 0.327 nan 4.420 nan 0.000 0.275 151 P C -0.333 176.983 177.300 0.026 0.000 1.266 151 P CA -0.454 62.663 63.100 0.028 0.000 0.793 151 P CB 0.543 32.261 31.700 0.030 0.000 1.074 152 A N 0.297 123.129 122.820 0.021 0.000 2.462 152 A HA 0.439 4.759 4.320 -0.000 0.000 0.243 152 A C 1.476 179.074 177.584 0.023 0.000 1.076 152 A CA 0.511 52.558 52.037 0.017 0.000 0.773 152 A CB -1.504 17.503 19.000 0.012 0.000 1.010 152 A HN 0.866 nan 8.150 nan 0.000 0.493 153 G N 1.321 110.135 108.800 0.023 0.000 2.205 153 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.269 153 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.269 153 G C 0.976 175.907 174.900 0.052 0.000 0.977 153 G CA 1.092 46.211 45.100 0.031 0.000 0.652 153 G HN 1.871 nan 8.290 nan 0.000 0.539 154 G N -1.204 107.632 108.800 0.059 0.000 2.653 154 G HA2 0.500 4.460 3.960 -0.000 0.000 0.265 154 G HA3 0.500 4.460 3.960 -0.000 0.000 0.265 154 G C -0.344 174.647 174.900 0.153 0.000 1.237 154 G CA 0.259 45.411 45.100 0.088 0.000 0.946 154 G HN 0.758 nan 8.290 nan 0.000 0.522 155 H N -1.175 117.915 119.070 0.035 0.000 2.690 155 H HA 0.638 5.194 4.556 -0.000 0.000 0.368 155 H C -0.701 174.666 175.328 0.065 0.000 1.150 155 H CA -0.957 55.118 56.048 0.045 0.000 1.174 155 H CB 1.665 31.452 29.762 0.043 0.000 1.684 155 H HN 0.475 nan 8.280 nan 0.000 0.538 156 I N 3.833 124.140 120.570 -0.438 0.000 2.769 156 I HA 0.578 4.748 4.170 -0.000 0.000 0.298 156 I C -1.731 174.233 176.117 -0.255 0.000 1.128 156 I CA -0.864 60.313 61.300 -0.206 0.000 1.031 156 I CB 2.081 40.042 38.000 -0.065 0.000 1.235 156 I HN 0.381 nan 8.210 nan 0.000 0.423 157 V N 4.937 124.872 119.914 0.035 0.000 2.513 157 V HA 0.696 4.816 4.120 -0.000 0.000 0.299 157 V C 0.003 176.296 176.094 0.330 0.000 1.035 157 V CA -0.309 62.105 62.300 0.190 0.000 0.889 157 V CB 1.642 33.644 31.823 0.298 0.000 0.988 157 V HN 0.900 nan 8.190 nan 0.000 0.440 158 T N 1.747 116.456 114.554 0.259 0.000 2.894 158 T HA 0.529 4.879 4.350 -0.000 0.000 0.309 158 T C -0.195 174.622 174.700 0.196 0.000 1.208 158 T CA 0.033 62.235 62.100 0.170 0.000 1.016 158 T CB 1.914 70.883 68.868 0.169 0.000 1.192 158 T HN 0.974 nan 8.240 nan 0.000 0.491 159 T N 0.794 115.424 114.554 0.128 0.000 2.860 159 T HA 0.284 4.634 4.350 -0.000 0.000 0.299 159 T C 1.901 176.670 174.700 0.116 0.000 1.045 159 T CA 0.372 62.557 62.100 0.141 0.000 1.071 159 T CB 0.671 69.600 68.868 0.101 0.000 0.985 159 T HN 0.947 nan 8.240 nan 0.000 0.537 160 T N -0.753 113.877 114.554 0.128 0.000 2.674 160 T HA -0.090 4.260 4.350 -0.000 0.000 0.265 160 T C 0.493 175.256 174.700 0.106 0.000 1.039 160 T CA 0.984 63.164 62.100 0.132 0.000 1.150 160 T CB -0.942 68.021 68.868 0.158 0.000 0.864 160 T HN 0.637 nan 8.240 nan 0.000 0.427 161 D N 1.409 121.879 120.400 0.117 0.000 2.368 161 D HA 0.405 5.045 4.640 -0.000 0.000 0.268 161 D C -0.596 175.749 176.300 0.074 0.000 1.298 161 D CA 0.055 54.116 54.000 0.101 0.000 0.938 161 D CB 0.047 40.929 40.800 0.138 0.000 1.101 161 D HN 0.418 nan 8.370 nan 0.000 0.509 162 C N 2.843 122.180 119.300 0.062 0.000 3.236 162 C HA 0.372 4.832 4.460 -0.000 0.000 0.312 162 C C -0.977 174.103 174.990 0.150 0.000 1.374 162 C CA -0.943 58.140 59.018 0.109 0.000 1.455 162 C CB 1.097 28.903 27.740 0.110 0.000 1.834 162 C HN 0.580 nan 8.230 nan 0.000 0.460 163 Y N 2.384 122.727 120.300 0.071 0.000 2.436 163 Y HA 0.320 4.870 4.550 -0.000 0.000 0.336 163 Y C 1.491 177.404 175.900 0.021 0.000 1.049 163 Y CA 0.300 58.437 58.100 0.062 0.000 1.294 163 Y CB 0.385 38.887 38.460 0.070 0.000 1.179 163 Y HN 0.756 nan 8.280 nan 0.000 0.520 164 R N 3.585 123.865 120.500 -0.367 0.000 2.227 164 R HA -0.325 4.015 4.340 -0.000 0.000 0.246 164 R C 1.751 177.914 176.300 -0.230 0.000 1.119 164 R CA 2.703 58.579 56.100 -0.373 0.000 0.930 164 R CB -0.282 29.660 30.300 -0.595 0.000 0.912 164 R HN 0.727 nan 8.270 nan 0.000 0.435 165 K N -0.940 119.305 120.400 -0.257 0.000 1.991 165 K HA -0.065 4.255 4.320 -0.000 0.000 0.212 165 K C 2.165 178.831 176.600 0.109 0.000 1.049 165 K CA 2.347 58.624 56.287 -0.017 0.000 0.932 165 K CB -0.894 31.660 32.500 0.091 0.000 0.717 165 K HN 0.342 nan 8.250 nan 0.000 0.441 166 T N 0.446 115.131 114.554 0.219 0.000 2.760 166 T HA -0.214 4.136 4.350 -0.000 0.000 0.269 166 T C 1.869 176.681 174.700 0.187 0.000 1.047 166 T CA 1.716 63.938 62.100 0.203 0.000 1.139 166 T CB -0.200 68.833 68.868 0.275 0.000 0.855 166 T HN 0.201 nan 8.240 nan 0.000 0.471 167 R N 0.428 121.002 120.500 0.122 0.000 2.082 167 R HA -0.019 4.321 4.340 -0.000 0.000 0.228 167 R C 2.365 178.715 176.300 0.084 0.000 1.140 167 R CA 1.557 57.704 56.100 0.079 0.000 0.920 167 R CB -0.588 29.705 30.300 -0.012 0.000 0.828 167 R HN 0.360 nan 8.270 nan 0.000 0.430 168 I N 0.060 120.665 120.570 0.058 0.000 2.113 168 I HA -0.385 3.785 4.170 -0.000 0.000 0.242 168 I C 2.214 178.384 176.117 0.088 0.000 1.057 168 I CA 1.832 63.166 61.300 0.057 0.000 1.314 168 I CB -0.530 37.494 38.000 0.040 0.000 1.022 168 I HN 0.232 nan 8.210 nan 0.000 0.408 169 F N 1.544 121.490 119.950 -0.007 0.000 2.115 169 F HA -0.273 4.254 4.527 -0.000 0.000 0.300 169 F C 2.265 178.056 175.800 -0.015 0.000 1.092 169 F CA 1.872 59.864 58.000 -0.013 0.000 1.245 169 F CB -0.282 38.705 39.000 -0.023 0.000 0.995 169 F HN -0.054 nan 8.300 nan 0.000 0.481 170 I N -0.267 120.328 120.570 0.040 0.000 2.353 170 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 170 I C 2.001 178.072 176.117 -0.077 0.000 1.119 170 I CA 1.324 62.591 61.300 -0.055 0.000 1.417 170 I CB -0.532 37.507 38.000 0.066 0.000 1.078 170 I HN 0.158 nan 8.210 nan 0.000 0.421 171 E N -0.052 120.132 120.200 -0.026 0.000 2.478 171 E HA -0.076 4.274 4.350 -0.000 0.000 0.194 171 E C 1.679 178.256 176.600 -0.039 0.000 1.045 171 E CA 1.275 57.668 56.400 -0.013 0.000 0.868 171 E CB 0.271 29.988 29.700 0.027 0.000 0.885 171 E HN 0.584 nan 8.360 nan 0.000 0.505 172 T N -2.943 111.561 114.554 -0.083 0.000 3.010 172 T HA 0.125 4.475 4.350 -0.000 0.000 0.253 172 T C 1.534 176.148 174.700 -0.142 0.000 0.939 172 T CA -0.279 61.772 62.100 -0.081 0.000 0.910 172 T CB 0.197 69.042 68.868 -0.039 0.000 1.226 172 T HN -0.104 nan 8.240 nan 0.000 0.508 173 I N 1.620 122.019 120.570 -0.285 0.000 2.681 173 I HA 0.328 4.498 4.170 -0.000 0.000 0.247 173 I C 2.469 178.355 176.117 -0.385 0.000 1.091 173 I CA 0.308 61.383 61.300 -0.375 0.000 1.442 173 I CB -1.405 36.208 38.000 -0.646 0.000 1.219 173 I HN 0.189 nan 8.210 nan 0.000 0.451 174 L N 1.917 122.822 121.223 -0.530 0.000 2.051 174 L HA -0.174 4.166 4.340 -0.000 0.000 0.214 174 L C -0.209 176.564 176.870 -0.161 0.000 1.076 174 L CA 1.806 56.451 54.840 -0.325 0.000 0.758 174 L CB -2.250 39.643 42.059 -0.277 0.000 0.890 174 L HN 0.200 nan 8.230 nan 0.000 0.433 175 P HA -0.195 nan 4.420 nan 0.000 0.219 175 P C 1.294 178.560 177.300 -0.057 0.000 1.146 175 P CA 1.454 64.515 63.100 -0.065 0.000 0.808 175 P CB -0.043 31.627 31.700 -0.051 0.000 0.779 176 K N -0.311 120.042 120.400 -0.077 0.000 2.063 176 K HA -0.040 4.280 4.320 -0.000 0.000 0.208 176 K C 1.994 178.570 176.600 -0.041 0.000 1.048 176 K CA 1.379 57.633 56.287 -0.055 0.000 0.928 176 K CB -0.342 32.120 32.500 -0.062 0.000 0.713 176 K HN 0.193 nan 8.250 nan 0.000 0.442 177 M N -0.001 119.568 119.600 -0.051 0.000 2.691 177 M HA 0.086 4.566 4.480 -0.000 0.000 0.227 177 M C 0.774 177.064 176.300 -0.017 0.000 1.120 177 M CA 0.726 56.008 55.300 -0.030 0.000 1.034 177 M CB 0.031 32.612 32.600 -0.032 0.000 1.675 177 M HN 0.394 nan 8.290 nan 0.000 0.514 178 G N 2.238 111.028 108.800 -0.018 0.000 2.179 178 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.257 178 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.257 178 G C 0.044 174.951 174.900 0.012 0.000 1.010 178 G CA -0.066 45.033 45.100 -0.002 0.000 0.736 178 G HN 0.546 nan 8.290 nan 0.000 0.513 179 I N 1.598 122.168 120.570 -0.000 0.000 2.322 179 I HA 0.321 4.491 4.170 -0.000 0.000 0.292 179 I C 1.017 177.159 176.117 0.042 0.000 1.060 179 I CA 0.074 61.386 61.300 0.020 0.000 1.309 179 I CB 1.271 39.263 38.000 -0.013 0.000 1.415 179 I HN 0.163 nan 8.210 nan 0.000 0.492 180 T N 5.479 120.109 114.554 0.127 0.000 2.928 180 T HA 0.794 5.144 4.350 -0.000 0.000 0.284 180 T C -0.399 174.427 174.700 0.210 0.000 1.008 180 T CA -0.425 61.797 62.100 0.203 0.000 1.057 180 T CB 1.113 70.131 68.868 0.250 0.000 1.018 180 T HN 0.684 nan 8.240 nan 0.000 0.493 181 A N 2.587 125.475 122.820 0.114 0.000 2.515 181 A HA 0.756 5.076 4.320 -0.000 0.000 0.296 181 A C -0.440 177.184 177.584 0.067 0.000 1.094 181 A CA -0.788 51.171 52.037 -0.131 0.000 0.718 181 A CB 1.845 20.806 19.000 -0.064 0.000 1.307 181 A HN 0.780 nan 8.150 nan 0.000 0.408 182 T N 1.033 115.580 114.554 -0.013 0.000 2.812 182 T HA 0.541 4.891 4.350 -0.000 0.000 0.282 182 T C -0.758 174.012 174.700 0.117 0.000 0.990 182 T CA -0.305 61.878 62.100 0.137 0.000 0.960 182 T CB 1.249 70.257 68.868 0.233 0.000 0.948 182 T HN 0.569 nan 8.240 nan 0.000 0.438 183 V N 5.662 125.650 119.914 0.124 0.000 2.370 183 V HA 0.603 4.723 4.120 -0.000 0.000 0.279 183 V C 0.210 176.380 176.094 0.126 0.000 1.029 183 V CA -0.758 61.620 62.300 0.130 0.000 0.870 183 V CB 0.398 32.299 31.823 0.129 0.000 0.984 183 V HN 0.843 nan 8.190 nan 0.000 0.451 184 I N 0.348 121.001 120.570 0.139 0.000 3.108 184 I HA 0.666 4.836 4.170 -0.000 0.000 0.312 184 I C -0.389 175.803 176.117 0.124 0.000 1.095 184 I CA -0.808 60.562 61.300 0.117 0.000 1.000 184 I CB 2.182 40.241 38.000 0.098 0.000 1.229 184 I HN 0.508 nan 8.210 nan 0.000 0.454 185 D N 3.279 123.739 120.400 0.099 0.000 2.345 185 D HA 0.214 4.854 4.640 -0.000 0.000 0.247 185 D C -1.841 174.525 176.300 0.110 0.000 1.108 185 D CA -1.472 52.587 54.000 0.099 0.000 0.894 185 D CB 2.032 42.877 40.800 0.075 0.000 1.203 185 D HN 0.342 nan 8.370 nan 0.000 0.430 186 P HA -0.145 nan 4.420 nan 0.000 0.216 186 P C 0.706 178.072 177.300 0.110 0.000 1.150 186 P CA 1.535 64.714 63.100 0.132 0.000 0.843 186 P CB 0.193 31.967 31.700 0.124 0.000 0.787 187 A N -0.719 122.156 122.820 0.092 0.000 1.903 187 A HA -0.080 4.240 4.320 -0.000 0.000 0.213 187 A C 1.424 179.043 177.584 0.057 0.000 1.185 187 A CA 0.593 52.678 52.037 0.080 0.000 0.628 187 A CB -1.331 17.721 19.000 0.088 0.000 0.830 187 A HN 0.065 nan 8.150 nan 0.000 0.446 188 D N 1.101 121.532 120.400 0.051 0.000 2.552 188 D HA 0.036 4.676 4.640 -0.000 0.000 0.274 188 D C 1.072 177.376 176.300 0.006 0.000 1.406 188 D CA 0.233 54.252 54.000 0.032 0.000 1.311 188 D CB 0.097 40.918 40.800 0.036 0.000 1.146 188 D HN 0.074 nan 8.370 nan 0.000 0.541 189 V N 3.395 123.308 119.914 -0.001 0.000 2.515 189 V HA -0.131 3.989 4.120 -0.000 0.000 0.250 189 V C 2.501 178.572 176.094 -0.039 0.000 1.058 189 V CA 1.783 64.062 62.300 -0.034 0.000 1.064 189 V CB -0.446 31.365 31.823 -0.019 0.000 0.675 189 V HN 0.614 nan 8.190 nan 0.000 0.461 190 G N 0.156 108.947 108.800 -0.015 0.000 2.480 190 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.216 190 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.216 190 G C 1.825 176.715 174.900 -0.017 0.000 1.200 190 G CA 1.211 46.303 45.100 -0.012 0.000 0.782 190 G HN 0.591 nan 8.290 nan 0.000 0.554 191 A N 0.539 123.354 122.820 -0.009 0.000 1.903 191 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 191 A C 2.428 179.998 177.584 -0.025 0.000 1.191 191 A CA 2.090 54.126 52.037 -0.002 0.000 0.638 191 A CB -0.634 18.376 19.000 0.016 0.000 0.823 191 A HN 0.604 nan 8.150 nan 0.000 0.451 192 L N -0.125 121.056 121.223 -0.071 0.000 1.970 192 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 192 L C 2.399 179.204 176.870 -0.108 0.000 1.071 192 L CA 2.951 57.702 54.840 -0.148 0.000 0.751 192 L CB -0.712 41.171 42.059 -0.293 0.000 0.889 192 L HN 0.612 nan 8.230 nan 0.000 0.432 193 E N -0.820 119.329 120.200 -0.085 0.000 2.085 193 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 193 E C 2.134 178.716 176.600 -0.029 0.000 0.994 193 E CA 1.715 58.082 56.400 -0.055 0.000 0.801 193 E CB -0.332 29.344 29.700 -0.039 0.000 0.743 193 E HN 0.496 nan 8.360 nan 0.000 0.453 194 L N 0.973 122.184 121.223 -0.020 0.000 1.948 194 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 194 L C 2.386 179.258 176.870 0.004 0.000 1.074 194 L CA 2.618 57.455 54.840 -0.004 0.000 0.753 194 L CB -1.217 40.843 42.059 0.002 0.000 0.888 194 L HN 0.150 nan 8.230 nan 0.000 0.432 195 A N -0.389 122.439 122.820 0.013 0.000 1.958 195 A HA -0.222 4.098 4.320 -0.000 0.000 0.221 195 A C 2.221 179.829 177.584 0.040 0.000 1.178 195 A CA 2.021 54.082 52.037 0.041 0.000 0.642 195 A CB -1.137 17.907 19.000 0.074 0.000 0.816 195 A HN 0.530 nan 8.150 nan 0.000 0.453 196 L N 0.254 121.483 121.223 0.010 0.000 2.189 196 L HA -0.175 4.165 4.340 -0.000 0.000 0.214 196 L C 1.904 178.783 176.870 0.016 0.000 1.097 196 L CA 1.705 56.550 54.840 0.007 0.000 0.764 196 L CB -1.210 40.832 42.059 -0.028 0.000 0.900 196 L HN 0.494 nan 8.230 nan 0.000 0.436 197 N N -1.712 116.994 118.700 0.010 0.000 2.428 197 N HA -0.051 4.689 4.740 -0.000 0.000 0.181 197 N C 1.572 177.085 175.510 0.006 0.000 1.028 197 N CA 0.321 53.376 53.050 0.008 0.000 0.877 197 N CB 0.211 38.700 38.487 0.003 0.000 1.064 197 N HN 0.420 nan 8.380 nan 0.000 0.434 198 Q N 1.152 120.954 119.800 0.004 0.000 1.967 198 Q HA -0.117 4.223 4.340 -0.000 0.000 0.210 198 Q C 0.507 176.495 176.000 -0.020 0.000 1.005 198 Q CA 1.616 57.415 55.803 -0.007 0.000 0.862 198 Q CB -0.000 28.733 28.738 -0.007 0.000 0.939 198 Q HN 0.135 nan 8.270 nan 0.000 0.417 199 K N 0.135 120.520 120.400 -0.025 0.000 2.416 199 K HA 0.233 4.553 4.320 -0.000 0.000 0.244 199 K C -0.439 176.169 176.600 0.014 0.000 1.044 199 K CA -0.558 55.698 56.287 -0.052 0.000 0.972 199 K CB 0.806 33.185 32.500 -0.200 0.000 1.286 199 K HN -0.227 nan 8.250 nan 0.000 0.500 200 K N 2.005 122.420 120.400 0.025 0.000 2.290 200 K HA 0.190 4.510 4.320 -0.000 0.000 0.250 200 K C -1.109 175.563 176.600 0.121 0.000 1.092 200 K CA -0.295 56.029 56.287 0.061 0.000 1.006 200 K CB 0.274 32.800 32.500 0.043 0.000 1.549 200 K HN 0.347 nan 8.250 nan 0.000 0.436 201 V N 4.092 124.094 119.914 0.147 0.000 2.655 201 V HA -0.042 4.078 4.120 -0.000 0.000 0.300 201 V C 1.189 177.352 176.094 0.117 0.000 1.044 201 V CA 0.206 62.609 62.300 0.171 0.000 1.095 201 V CB 0.748 32.658 31.823 0.145 0.000 0.952 201 V HN 0.719 nan 8.190 nan 0.000 0.485 202 N N 2.828 121.593 118.700 0.108 0.000 2.402 202 N HA 0.332 5.072 4.740 -0.000 0.000 0.174 202 N C -0.064 175.496 175.510 0.084 0.000 1.027 202 N CA 0.240 53.341 53.050 0.085 0.000 0.891 202 N CB 0.435 38.966 38.487 0.073 0.000 1.016 202 N HN 0.679 nan 8.380 nan 0.000 0.439 203 L N -1.612 119.668 121.223 0.094 0.000 2.643 203 L HA 0.436 4.776 4.340 -0.000 0.000 0.256 203 L C -2.014 174.967 176.870 0.185 0.000 0.931 203 L CA -0.963 53.949 54.840 0.120 0.000 0.895 203 L CB 1.237 43.350 42.059 0.089 0.000 1.430 203 L HN -0.162 nan 8.230 nan 0.000 0.419 204 F N 5.227 125.201 119.950 0.040 0.000 2.404 204 F HA 0.663 5.190 4.527 -0.000 0.000 0.354 204 F C -1.474 174.392 175.800 0.111 0.000 1.122 204 F CA -1.104 56.924 58.000 0.046 0.000 1.080 204 F CB 1.262 40.259 39.000 -0.005 0.000 1.131 204 F HN 0.444 nan 8.300 nan 0.000 0.471 205 F N 6.077 125.707 119.950 -0.532 0.000 2.507 205 F HA 0.676 5.203 4.527 -0.000 0.000 0.325 205 F C -0.801 174.621 175.800 -0.630 0.000 1.116 205 F CA -0.115 57.584 58.000 -0.502 0.000 0.930 205 F CB 1.661 40.534 39.000 -0.211 0.000 1.146 205 F HN 0.636 nan 8.300 nan 0.000 0.447 206 T N 4.599 118.257 114.554 -1.492 0.000 2.775 206 T HA 0.336 4.686 4.350 -0.000 0.000 0.320 206 T C -2.059 172.140 174.700 -0.835 0.000 1.597 206 T CA -0.772 60.658 62.100 -1.117 0.000 1.022 206 T CB 1.415 69.859 68.868 -0.707 0.000 1.485 206 T HN 0.818 nan 8.240 nan 0.000 0.494 207 E N 1.227 121.134 120.200 -0.487 0.000 2.195 207 E HA 0.643 4.993 4.350 -0.000 0.000 0.271 207 E C -1.191 175.354 176.600 -0.091 0.000 0.923 207 E CA -0.852 55.399 56.400 -0.248 0.000 0.790 207 E CB 1.862 31.497 29.700 -0.108 0.000 1.155 207 E HN 0.533 nan 8.360 nan 0.000 0.402 208 S N 3.253 118.929 115.700 -0.040 0.000 2.668 208 S HA 0.451 4.921 4.470 -0.000 0.000 0.277 208 S C -2.806 171.820 174.600 0.042 0.000 1.170 208 S CA -1.250 56.954 58.200 0.007 0.000 0.994 208 S CB 1.305 64.495 63.200 -0.016 0.000 1.051 208 S HN 0.309 nan 8.310 nan 0.000 0.484 209 P HA 0.188 nan 4.420 nan 0.000 0.269 209 P C 0.027 177.382 177.300 0.092 0.000 1.217 209 P CA -0.005 63.120 63.100 0.041 0.000 0.783 209 P CB 0.432 32.107 31.700 -0.042 0.000 0.898 210 T N 0.496 115.079 114.554 0.049 0.000 2.862 210 T HA 0.319 4.669 4.350 -0.000 0.000 0.276 210 T C -0.289 174.420 174.700 0.014 0.000 0.974 210 T CA -0.541 61.607 62.100 0.080 0.000 0.966 210 T CB 0.069 68.989 68.868 0.087 0.000 1.072 210 T HN 0.425 nan 8.240 nan 0.000 0.538 211 N N 0.380 119.132 118.700 0.086 0.000 2.284 211 N HA 0.495 5.235 4.740 -0.000 0.000 0.300 211 N C -2.353 173.058 175.510 -0.164 0.000 1.047 211 N CA -1.869 51.200 53.050 0.031 0.000 0.821 211 N CB 2.156 40.866 38.487 0.371 0.000 1.337 211 N HN 0.232 nan 8.380 nan 0.000 0.482 212 P HA 0.231 nan 4.420 nan 0.000 0.272 212 P C -0.514 176.377 177.300 -0.681 0.000 1.408 212 P CA -0.006 62.758 63.100 -0.560 0.000 0.996 212 P CB -0.013 31.327 31.700 -0.600 0.000 1.481 213 F N -0.338 119.467 119.950 -0.241 0.000 2.693 213 F HA 0.263 4.790 4.527 -0.000 0.000 0.303 213 F C 1.036 176.829 175.800 -0.011 0.000 1.097 213 F CA -0.555 57.278 58.000 -0.277 0.000 1.330 213 F CB -0.763 38.044 39.000 -0.321 0.000 1.067 213 F HN -0.329 nan 8.300 nan 0.000 0.565 214 L N -0.105 121.124 121.223 0.009 0.000 3.858 214 L HA -0.309 4.031 4.340 -0.000 0.000 0.425 214 L C 0.560 177.569 176.870 0.231 0.000 1.177 214 L CA 0.514 55.358 54.840 0.006 0.000 0.943 214 L CB -1.851 40.196 42.059 -0.020 0.000 1.861 214 L HN 0.105 nan 8.230 nan 0.000 0.985 215 R N -0.448 120.206 120.500 0.257 0.000 2.570 215 R HA 0.331 4.671 4.340 -0.000 0.000 0.277 215 R C 0.155 176.559 176.300 0.172 0.000 1.039 215 R CA 0.068 56.345 56.100 0.296 0.000 1.065 215 R CB 0.450 30.877 30.300 0.211 0.000 0.964 215 R HN 0.293 nan 8.270 nan 0.000 0.428 216 C N 1.607 121.000 119.300 0.154 0.000 2.399 216 C HA 0.630 5.090 4.460 -0.000 0.000 0.348 216 C C 0.282 175.303 174.990 0.052 0.000 1.183 216 C CA -0.750 58.300 59.018 0.054 0.000 2.023 216 C CB 1.846 29.576 27.740 -0.017 0.000 2.361 216 C HN 0.464 nan 8.230 nan 0.000 0.521 217 V N 1.421 121.355 119.914 0.033 0.000 2.604 217 V HA 0.271 4.391 4.120 -0.000 0.000 0.305 217 V C -0.206 175.901 176.094 0.023 0.000 1.043 217 V CA -0.129 62.203 62.300 0.053 0.000 0.888 217 V CB 1.815 33.700 31.823 0.104 0.000 0.995 217 V HN 0.909 nan 8.190 nan 0.000 0.429 218 D N 4.121 124.530 120.400 0.015 0.000 2.541 218 D HA 0.104 4.744 4.640 -0.000 0.000 0.231 218 D C 1.150 177.463 176.300 0.022 0.000 1.163 218 D CA 0.231 54.229 54.000 -0.002 0.000 1.077 218 D CB 0.153 40.950 40.800 -0.005 0.000 1.110 218 D HN 0.445 nan 8.370 nan 0.000 0.499 219 I N 1.978 122.563 120.570 0.025 0.000 2.094 219 I HA -0.383 3.787 4.170 -0.000 0.000 0.236 219 I C 2.411 178.553 176.117 0.042 0.000 1.016 219 I CA 1.881 63.206 61.300 0.042 0.000 1.294 219 I CB -0.405 37.610 38.000 0.025 0.000 1.006 219 I HN 0.442 nan 8.210 nan 0.000 0.397 220 E N 0.569 120.788 120.200 0.031 0.000 2.149 220 E HA -0.353 3.997 4.350 -0.000 0.000 0.215 220 E C 2.099 178.722 176.600 0.038 0.000 1.055 220 E CA 2.457 58.880 56.400 0.038 0.000 0.870 220 E CB -0.363 29.351 29.700 0.024 0.000 0.764 220 E HN 0.360 nan 8.360 nan 0.000 0.463 221 L N 0.391 121.629 121.223 0.024 0.000 1.943 221 L HA -0.184 4.156 4.340 -0.000 0.000 0.215 221 L C 2.472 179.342 176.870 0.001 0.000 1.074 221 L CA 2.021 56.870 54.840 0.015 0.000 0.759 221 L CB -0.929 41.136 42.059 0.009 0.000 0.888 221 L HN 0.207 nan 8.230 nan 0.000 0.433 222 V N -0.074 119.835 119.914 -0.008 0.000 2.250 222 V HA -0.371 3.749 4.120 -0.000 0.000 0.250 222 V C 2.586 178.648 176.094 -0.053 0.000 1.060 222 V CA 2.148 64.417 62.300 -0.051 0.000 1.030 222 V CB -1.373 30.455 31.823 0.008 0.000 0.643 222 V HN 0.620 nan 8.190 nan 0.000 0.445 223 S N -0.661 115.034 115.700 -0.008 0.000 2.372 223 S HA -0.344 4.126 4.470 -0.000 0.000 0.227 223 S C 1.970 176.554 174.600 -0.027 0.000 1.044 223 S CA 2.226 60.384 58.200 -0.069 0.000 1.050 223 S CB -0.389 62.871 63.200 0.101 0.000 0.901 223 S HN 0.612 nan 8.310 nan 0.000 0.447 224 K N 1.009 121.451 120.400 0.070 0.000 1.985 224 K HA 0.002 4.322 4.320 -0.000 0.000 0.210 224 K C 2.075 178.699 176.600 0.040 0.000 1.047 224 K CA 1.191 57.535 56.287 0.095 0.000 0.932 224 K CB -0.370 32.166 32.500 0.061 0.000 0.716 224 K HN 0.244 nan 8.250 nan 0.000 0.439 225 L N 0.491 121.706 121.223 -0.013 0.000 2.043 225 L HA -0.333 4.007 4.340 -0.000 0.000 0.212 225 L C 2.649 179.489 176.870 -0.050 0.000 1.075 225 L CA 1.292 56.110 54.840 -0.037 0.000 0.752 225 L CB -0.663 41.350 42.059 -0.076 0.000 0.891 225 L HN 0.453 nan 8.230 nan 0.000 0.432 226 C N -0.999 118.241 119.300 -0.099 0.000 2.508 226 C HA -0.158 4.302 4.460 -0.000 0.000 0.280 226 C C 2.589 177.548 174.990 -0.052 0.000 1.262 226 C CA 0.562 59.512 59.018 -0.113 0.000 1.706 226 C CB -1.199 26.434 27.740 -0.178 0.000 2.078 226 C HN 0.518 nan 8.230 nan 0.000 0.480 227 H N 0.134 119.224 119.070 0.033 0.000 2.492 227 H HA -0.183 4.373 4.556 -0.000 0.000 0.296 227 H C 2.185 177.526 175.328 0.022 0.000 1.095 227 H CA 1.546 57.612 56.048 0.031 0.000 1.281 227 H CB -0.070 29.709 29.762 0.029 0.000 1.374 227 H HN 0.606 nan 8.280 nan 0.000 0.545 228 E N 0.656 120.927 120.200 0.118 0.000 2.106 228 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 228 E C 1.011 177.643 176.600 0.054 0.000 0.984 228 E CA 0.730 57.173 56.400 0.071 0.000 0.806 228 E CB 0.331 30.056 29.700 0.043 0.000 0.750 228 E HN 0.308 nan 8.360 nan 0.000 0.458 229 K N -0.746 119.681 120.400 0.045 0.000 2.446 229 K HA 0.144 4.464 4.320 -0.000 0.000 0.203 229 K C 0.760 177.391 176.600 0.052 0.000 1.027 229 K CA 0.621 56.931 56.287 0.038 0.000 1.166 229 K CB 1.155 33.669 32.500 0.024 0.000 0.869 229 K HN 0.265 nan 8.250 nan 0.000 0.504 230 G N 1.496 110.340 108.800 0.073 0.000 2.168 230 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.263 230 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.263 230 G C 0.428 175.381 174.900 0.088 0.000 0.977 230 G CA 0.465 45.616 45.100 0.085 0.000 0.659 230 G HN 0.552 nan 8.290 nan 0.000 0.533 231 A N -0.493 122.367 122.820 0.068 0.000 2.346 231 A HA 0.741 5.061 4.320 -0.000 0.000 0.252 231 A C 0.528 178.145 177.584 0.056 0.000 1.089 231 A CA -0.015 52.059 52.037 0.061 0.000 0.797 231 A CB 0.508 19.537 19.000 0.047 0.000 1.047 231 A HN 0.798 nan 8.150 nan 0.000 0.494 232 L N 1.036 122.304 121.223 0.074 0.000 2.322 232 L HA 0.485 4.825 4.340 -0.000 0.000 0.279 232 L C -0.891 176.023 176.870 0.073 0.000 1.036 232 L CA -0.798 54.089 54.840 0.078 0.000 0.807 232 L CB 1.852 43.966 42.059 0.091 0.000 1.226 232 L HN 0.436 nan 8.230 nan 0.000 0.433 233 V N 1.902 121.841 119.914 0.041 0.000 2.384 233 V HA 0.280 4.400 4.120 -0.000 0.000 0.287 233 V C -0.404 175.722 176.094 0.053 0.000 1.020 233 V CA -0.605 61.733 62.300 0.064 0.000 0.850 233 V CB 1.604 33.436 31.823 0.015 0.000 0.987 233 V HN 0.847 nan 8.190 nan 0.000 0.436 234 C N 7.740 127.055 119.300 0.026 0.000 2.322 234 C HA 0.715 5.175 4.460 -0.000 0.000 0.324 234 C C -0.627 174.311 174.990 -0.086 0.000 1.249 234 C CA -0.436 58.612 59.018 0.050 0.000 1.453 234 C CB -0.258 27.599 27.740 0.195 0.000 2.145 234 C HN 0.733 nan 8.230 nan 0.000 0.466 235 I N 5.135 125.640 120.570 -0.109 0.000 2.412 235 I HA 0.371 4.541 4.170 -0.000 0.000 0.296 235 I C 0.008 175.998 176.117 -0.211 0.000 0.987 235 I CA -0.020 61.150 61.300 -0.217 0.000 1.180 235 I CB 1.619 39.532 38.000 -0.145 0.000 1.340 235 I HN 0.656 nan 8.210 nan 0.000 0.455 236 D N 4.814 125.047 120.400 -0.278 0.000 2.485 236 D HA 0.276 4.916 4.640 -0.000 0.000 0.221 236 D C 0.867 177.048 176.300 -0.198 0.000 1.112 236 D CA -0.294 53.576 54.000 -0.217 0.000 0.911 236 D CB 0.929 41.641 40.800 -0.146 0.000 1.019 236 D HN 0.745 nan 8.370 nan 0.000 0.516 237 G N 2.540 111.141 108.800 -0.331 0.000 3.374 237 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.252 237 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.252 237 G C 1.297 176.252 174.900 0.091 0.000 1.326 237 G CA -0.069 44.946 45.100 -0.141 0.000 1.133 237 G HN 0.412 nan 8.290 nan 0.000 0.528 238 T N 1.038 115.634 114.554 0.070 0.000 2.570 238 T HA -0.222 4.128 4.350 -0.000 0.000 0.266 238 T C 1.882 176.826 174.700 0.406 0.000 1.071 238 T CA 1.272 63.505 62.100 0.222 0.000 1.172 238 T CB -0.330 68.542 68.868 0.006 0.000 0.864 238 T HN 0.276 nan 8.240 nan 0.000 0.421 239 F N 1.422 121.608 119.950 0.393 0.000 2.236 239 F HA -0.050 4.477 4.527 -0.000 0.000 0.302 239 F C 2.391 178.342 175.800 0.251 0.000 1.073 239 F CA 0.619 58.885 58.000 0.443 0.000 1.336 239 F CB -0.853 38.279 39.000 0.221 0.000 1.040 239 F HN 0.172 nan 8.300 nan 0.000 0.507 240 A N -1.383 121.632 122.820 0.324 0.000 1.831 240 A HA 0.165 4.485 4.320 -0.000 0.000 0.213 240 A C 0.813 178.408 177.584 0.019 0.000 1.223 240 A CA 1.510 53.620 52.037 0.122 0.000 0.604 240 A CB -0.674 18.379 19.000 0.088 0.000 0.878 240 A HN 0.237 nan 8.150 nan 0.000 0.450 241 T N -1.414 113.213 114.554 0.122 0.000 0.543 241 T HA -0.053 4.297 4.350 -0.000 0.000 0.774 241 T C -2.402 172.294 174.700 -0.008 0.000 0.992 241 T CA 0.021 62.119 62.100 -0.004 0.000 4.076 241 T CB -0.508 68.250 68.868 -0.183 0.000 2.302 241 T HN 0.231 nan 8.240 nan 0.000 0.398 242 P HA -0.080 nan 4.420 nan 0.000 0.220 242 P C 1.638 178.907 177.300 -0.052 0.000 1.144 242 P CA 1.166 64.240 63.100 -0.043 0.000 0.800 242 P CB 0.002 31.633 31.700 -0.115 0.000 0.772 243 L N -0.956 120.224 121.223 -0.073 0.000 2.109 243 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 243 L C 2.008 178.832 176.870 -0.077 0.000 1.086 243 L CA 1.279 56.078 54.840 -0.068 0.000 0.760 243 L CB -0.890 41.133 42.059 -0.060 0.000 0.910 243 L HN -0.038 nan 8.230 nan 0.000 0.437 244 N N -0.114 118.529 118.700 -0.095 0.000 2.467 244 N HA -0.026 4.714 4.740 -0.000 0.000 0.184 244 N C 0.061 175.498 175.510 -0.122 0.000 1.106 244 N CA 0.242 53.214 53.050 -0.131 0.000 0.892 244 N CB 0.365 38.757 38.487 -0.159 0.000 0.969 244 N HN 0.492 nan 8.380 nan 0.000 0.454 245 Q N -1.155 118.604 119.800 -0.069 0.000 2.686 245 Q HA 0.160 4.500 4.340 -0.000 0.000 0.266 245 Q C -1.848 174.144 176.000 -0.012 0.000 0.965 245 Q CA -0.839 54.932 55.803 -0.052 0.000 0.894 245 Q CB 0.770 29.473 28.738 -0.059 0.000 1.583 245 Q HN -0.244 nan 8.270 nan 0.000 0.405 246 K N 1.878 122.270 120.400 -0.013 0.000 2.602 246 K HA 0.396 4.716 4.320 -0.000 0.000 0.201 246 K C 0.630 177.235 176.600 0.009 0.000 1.070 246 K CA 0.313 56.603 56.287 0.005 0.000 1.026 246 K CB 1.117 33.615 32.500 -0.004 0.000 1.534 246 K HN 0.715 nan 8.250 nan 0.000 0.560 247 A N 2.048 124.876 122.820 0.013 0.000 1.940 247 A HA -0.222 4.098 4.320 -0.000 0.000 0.221 247 A C 1.990 179.587 177.584 0.023 0.000 1.190 247 A CA 1.537 53.579 52.037 0.008 0.000 0.647 247 A CB -0.518 18.477 19.000 -0.009 0.000 0.821 247 A HN 0.571 nan 8.150 nan 0.000 0.457 248 L N -1.202 120.038 121.223 0.027 0.000 1.989 248 L HA -0.258 4.082 4.340 -0.000 0.000 0.211 248 L C 3.125 180.014 176.870 0.031 0.000 1.071 248 L CA 1.388 56.248 54.840 0.034 0.000 0.749 248 L CB -0.607 41.470 42.059 0.030 0.000 0.890 248 L HN 0.475 nan 8.230 nan 0.000 0.431 249 A N -0.537 122.295 122.820 0.019 0.000 2.019 249 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 249 A C 2.119 179.714 177.584 0.019 0.000 1.164 249 A CA 1.111 53.156 52.037 0.014 0.000 0.644 249 A CB -0.557 18.446 19.000 0.004 0.000 0.805 249 A HN 0.389 nan 8.150 nan 0.000 0.449 250 L N -1.733 119.503 121.223 0.021 0.000 2.551 250 L HA 0.030 4.370 4.340 -0.000 0.000 0.228 250 L C 1.851 178.752 176.870 0.052 0.000 1.153 250 L CA 1.130 55.986 54.840 0.026 0.000 0.851 250 L CB -0.478 41.591 42.059 0.016 0.000 0.959 250 L HN 0.662 nan 8.230 nan 0.000 0.451 251 G N -0.892 107.949 108.800 0.069 0.000 2.316 251 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.203 251 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.203 251 G C 0.576 175.598 174.900 0.203 0.000 0.999 251 G CA -0.094 45.083 45.100 0.127 0.000 0.649 251 G HN 0.465 nan 8.290 nan 0.000 0.489 252 A N 0.628 123.525 122.820 0.129 0.000 2.583 252 A HA 0.421 4.741 4.320 -0.000 0.000 0.231 252 A C 1.222 178.890 177.584 0.140 0.000 1.065 252 A CA 1.352 53.458 52.037 0.115 0.000 0.760 252 A CB 0.177 19.208 19.000 0.051 0.000 1.001 252 A HN 0.278 nan 8.150 nan 0.000 0.509 253 D N 0.010 120.498 120.400 0.147 0.000 2.201 253 D HA 0.162 4.802 4.640 -0.000 0.000 0.209 253 D C 0.135 176.483 176.300 0.079 0.000 0.961 253 D CA 1.182 55.268 54.000 0.143 0.000 0.861 253 D CB 0.103 41.007 40.800 0.174 0.000 0.997 253 D HN 0.453 nan 8.370 nan 0.000 0.486 254 L N 0.580 121.839 121.223 0.061 0.000 2.431 254 L HA 0.438 4.778 4.340 -0.000 0.000 0.266 254 L C -0.979 175.900 176.870 0.015 0.000 0.978 254 L CA -0.794 54.069 54.840 0.038 0.000 0.822 254 L CB 3.441 45.524 42.059 0.040 0.000 1.310 254 L HN -0.291 nan 8.230 nan 0.000 0.409 255 V N 4.705 124.619 119.914 -0.001 0.000 2.656 255 V HA 0.769 4.889 4.120 -0.000 0.000 0.307 255 V C -1.328 174.716 176.094 -0.082 0.000 1.051 255 V CA -0.429 61.834 62.300 -0.062 0.000 0.893 255 V CB 2.113 33.913 31.823 -0.038 0.000 0.999 255 V HN 0.613 nan 8.190 nan 0.000 0.426 256 L N 4.429 125.527 121.223 -0.209 0.000 2.434 256 L HA 0.800 5.140 4.340 -0.000 0.000 0.260 256 L C -0.818 175.847 176.870 -0.342 0.000 0.983 256 L CA -0.388 54.367 54.840 -0.142 0.000 0.820 256 L CB 2.359 44.396 42.059 -0.036 0.000 1.361 256 L HN 0.731 nan 8.230 nan 0.000 0.410 257 H N 0.053 119.107 119.070 -0.025 0.000 2.928 257 H HA 0.455 5.010 4.556 -0.000 0.000 0.371 257 H C -1.069 174.210 175.328 -0.082 0.000 1.186 257 H CA -0.913 55.113 56.048 -0.037 0.000 1.134 257 H CB 2.313 32.069 29.762 -0.010 0.000 1.824 257 H HN 0.729 nan 8.280 nan 0.000 0.554 258 S N 0.979 116.678 115.700 -0.000 0.000 2.592 258 S HA 0.298 4.768 4.470 -0.000 0.000 0.305 258 S C 1.233 175.765 174.600 -0.113 0.000 1.118 258 S CA -0.181 57.948 58.200 -0.119 0.000 1.075 258 S CB -0.213 62.830 63.200 -0.261 0.000 1.107 258 S HN 0.707 nan 8.310 nan 0.000 0.503 259 A N 4.174 126.953 122.820 -0.068 0.000 2.139 259 A HA -0.065 4.255 4.320 -0.000 0.000 0.221 259 A C 2.089 179.603 177.584 -0.117 0.000 1.159 259 A CA 2.123 54.116 52.037 -0.073 0.000 0.662 259 A CB -1.200 17.763 19.000 -0.063 0.000 0.796 259 A HN 0.779 nan 8.150 nan 0.000 0.463 260 T N 0.065 114.522 114.554 -0.162 0.000 2.849 260 T HA -0.148 4.202 4.350 -0.000 0.000 0.270 260 T C 1.749 176.283 174.700 -0.276 0.000 1.066 260 T CA 1.645 63.627 62.100 -0.196 0.000 1.130 260 T CB -0.077 68.659 68.868 -0.221 0.000 0.864 260 T HN 0.584 nan 8.240 nan 0.000 0.481 261 K N 0.349 120.522 120.400 -0.378 0.000 2.103 261 K HA 0.205 4.525 4.320 -0.000 0.000 0.215 261 K C 1.885 178.250 176.600 -0.392 0.000 1.027 261 K CA 0.602 56.538 56.287 -0.584 0.000 0.953 261 K CB -0.861 31.020 32.500 -1.032 0.000 0.904 261 K HN 0.229 nan 8.250 nan 0.000 0.454 262 F N 2.002 121.878 119.950 -0.123 0.000 2.118 262 F HA 0.062 4.589 4.527 -0.000 0.000 0.293 262 F C 2.521 178.303 175.800 -0.030 0.000 1.102 262 F CA 0.665 58.650 58.000 -0.024 0.000 1.247 262 F CB -0.900 38.121 39.000 0.036 0.000 1.017 262 F HN -0.034 nan 8.300 nan 0.000 0.475 263 L N -0.333 120.968 121.223 0.130 0.000 2.021 263 L HA -0.258 4.082 4.340 -0.000 0.000 0.215 263 L C 2.606 179.497 176.870 0.035 0.000 1.074 263 L CA 1.793 56.653 54.840 0.033 0.000 0.760 263 L CB -1.434 40.600 42.059 -0.042 0.000 0.889 263 L HN 0.329 nan 8.230 nan 0.000 0.433 264 G N -1.734 107.076 108.800 0.017 0.000 2.426 264 G HA2 0.049 4.009 3.960 -0.000 0.000 0.214 264 G HA3 0.049 4.009 3.960 -0.000 0.000 0.214 264 G C 1.300 176.303 174.900 0.171 0.000 1.156 264 G CA 0.556 45.680 45.100 0.039 0.000 0.802 264 G HN 0.549 nan 8.290 nan 0.000 0.534 265 G N -0.343 108.508 108.800 0.085 0.000 2.309 265 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.286 265 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.286 265 G C 0.629 175.493 174.900 -0.060 0.000 1.002 265 G CA 1.386 46.514 45.100 0.046 0.000 0.786 265 G HN 0.666 nan 8.290 nan 0.000 0.511 266 H N -0.959 118.084 119.070 -0.045 0.000 3.078 266 H HA 0.239 4.795 4.556 -0.000 0.000 0.263 266 H C 1.318 176.607 175.328 -0.064 0.000 1.177 266 H CA -0.129 55.897 56.048 -0.036 0.000 1.128 266 H CB 0.399 30.145 29.762 -0.027 0.000 1.623 266 H HN 0.310 nan 8.280 nan 0.000 0.592 267 N N 1.910 120.599 118.700 -0.018 0.000 2.721 267 N HA -0.170 4.570 4.740 -0.000 0.000 0.249 267 N C -0.587 174.888 175.510 -0.057 0.000 1.072 267 N CA 1.493 54.497 53.050 -0.078 0.000 0.710 267 N CB -0.966 37.456 38.487 -0.109 0.000 0.993 267 N HN 0.717 nan 8.380 nan 0.000 0.547 268 D N -1.722 118.665 120.400 -0.022 0.000 2.673 268 D HA 0.365 5.005 4.640 -0.000 0.000 0.278 268 D C 0.064 176.342 176.300 -0.036 0.000 1.393 268 D CA -0.469 53.515 54.000 -0.027 0.000 0.805 268 D CB 0.150 40.950 40.800 0.000 0.000 1.110 268 D HN 0.083 nan 8.370 nan 0.000 0.476 269 V N -0.283 119.600 119.914 -0.051 0.000 3.088 269 V HA 0.328 4.448 4.120 -0.000 0.000 0.272 269 V C -2.066 173.985 176.094 -0.071 0.000 1.611 269 V CA -0.852 61.416 62.300 -0.053 0.000 0.990 269 V CB 1.837 33.634 31.823 -0.043 0.000 1.234 269 V HN 0.147 nan 8.190 nan 0.000 0.453 270 L N 4.956 126.140 121.223 -0.066 0.000 2.334 270 L HA 1.054 5.394 4.340 -0.000 0.000 0.272 270 L C 0.038 176.868 176.870 -0.065 0.000 1.020 270 L CA -0.292 54.501 54.840 -0.078 0.000 0.812 270 L CB 1.707 43.724 42.059 -0.070 0.000 1.264 270 L HN 1.110 nan 8.230 nan 0.000 0.439 271 A N 1.130 123.904 122.820 -0.076 0.000 2.594 271 A HA 0.652 4.972 4.320 -0.000 0.000 0.301 271 A C -0.829 176.712 177.584 -0.072 0.000 1.022 271 A CA -0.075 51.926 52.037 -0.061 0.000 0.738 271 A CB 1.090 20.059 19.000 -0.052 0.000 1.263 271 A HN 0.814 nan 8.150 nan 0.000 0.409 272 G N -0.758 108.005 108.800 -0.063 0.000 2.537 272 G HA2 0.849 4.809 3.960 -0.000 0.000 0.308 272 G HA3 0.849 4.809 3.960 -0.000 0.000 0.308 272 G C -0.312 174.556 174.900 -0.053 0.000 1.237 272 G CA -0.132 44.928 45.100 -0.065 0.000 0.968 272 G HN 2.447 nan 8.290 nan 0.000 0.481 273 C N -0.241 119.041 119.300 -0.031 0.000 3.090 273 C HA 0.811 5.271 4.460 -0.000 0.000 0.347 273 C C -0.976 174.017 174.990 0.005 0.000 1.147 273 C CA -1.116 57.889 59.018 -0.022 0.000 1.305 273 C CB 0.285 28.021 27.740 -0.006 0.000 1.692 273 C HN 0.714 nan 8.230 nan 0.000 0.506 274 I N 3.149 123.708 120.570 -0.019 0.000 2.498 274 I HA 0.606 4.776 4.170 -0.000 0.000 0.290 274 I C -0.145 175.972 176.117 0.000 0.000 1.032 274 I CA -0.068 61.227 61.300 -0.009 0.000 1.073 274 I CB 2.411 40.388 38.000 -0.039 0.000 1.251 274 I HN 0.880 nan 8.210 nan 0.000 0.426 275 S N 3.394 119.108 115.700 0.023 0.000 2.526 275 S HA 0.980 5.450 4.470 -0.000 0.000 0.293 275 S C -0.152 174.461 174.600 0.021 0.000 1.092 275 S CA -0.781 57.432 58.200 0.022 0.000 0.980 275 S CB 2.372 65.596 63.200 0.040 0.000 1.048 275 S HN 1.033 nan 8.310 nan 0.000 0.483 276 G N 1.201 110.010 108.800 0.015 0.000 2.325 276 G HA2 0.534 4.494 3.960 -0.000 0.000 0.295 276 G HA3 0.534 4.494 3.960 -0.000 0.000 0.295 276 G C -3.573 171.335 174.900 0.014 0.000 1.274 276 G CA -0.798 44.313 45.100 0.019 0.000 0.857 276 G HN 0.502 nan 8.290 nan 0.000 0.499 277 P HA 0.167 nan 4.420 nan 0.000 0.268 277 P C 1.257 178.561 177.300 0.007 0.000 1.205 277 P CA -0.284 62.823 63.100 0.011 0.000 0.771 277 P CB 1.537 33.245 31.700 0.012 0.000 0.858 278 L N 2.983 124.209 121.223 0.004 0.000 1.963 278 L HA -0.240 4.100 4.340 -0.000 0.000 0.220 278 L C 2.581 179.450 176.870 -0.001 0.000 1.076 278 L CA 1.939 56.779 54.840 0.000 0.000 0.772 278 L CB -0.493 41.566 42.059 0.000 0.000 0.892 278 L HN 0.472 nan 8.230 nan 0.000 0.435 279 K N -0.236 120.165 120.400 0.001 0.000 2.259 279 K HA -0.253 4.067 4.320 -0.000 0.000 0.206 279 K C 1.856 178.458 176.600 0.003 0.000 1.044 279 K CA 1.745 58.032 56.287 0.001 0.000 0.931 279 K CB -0.131 32.371 32.500 0.003 0.000 0.726 279 K HN 0.411 nan 8.250 nan 0.000 0.467 280 L N -0.698 120.529 121.223 0.006 0.000 2.276 280 L HA -0.087 4.253 4.340 -0.000 0.000 0.194 280 L C 2.406 179.274 176.870 -0.002 0.000 1.099 280 L CA 0.518 55.363 54.840 0.008 0.000 0.800 280 L CB -0.592 41.478 42.059 0.019 0.000 0.994 280 L HN -0.019 nan 8.230 nan 0.000 0.475 281 V N 0.472 120.382 119.914 -0.005 0.000 2.278 281 V HA -0.361 3.759 4.120 -0.000 0.000 0.251 281 V C 2.755 178.831 176.094 -0.030 0.000 1.062 281 V CA 2.683 64.972 62.300 -0.019 0.000 1.038 281 V CB -0.328 31.485 31.823 -0.017 0.000 0.646 281 V HN 0.741 nan 8.190 nan 0.000 0.447 282 S N -0.890 114.796 115.700 -0.025 0.000 2.365 282 S HA -0.306 4.164 4.470 -0.000 0.000 0.225 282 S C 1.920 176.497 174.600 -0.038 0.000 1.039 282 S CA 1.756 59.936 58.200 -0.033 0.000 1.033 282 S CB -0.858 62.330 63.200 -0.020 0.000 0.887 282 S HN 0.741 nan 8.310 nan 0.000 0.447 283 E N 1.204 121.390 120.200 -0.022 0.000 2.187 283 E HA -0.135 4.215 4.350 -0.000 0.000 0.199 283 E C 2.050 178.639 176.600 -0.019 0.000 1.004 283 E CA 1.523 57.914 56.400 -0.016 0.000 0.813 283 E CB -0.359 29.338 29.700 -0.004 0.000 0.736 283 E HN 0.717 nan 8.360 nan 0.000 0.468 284 I N -0.112 120.442 120.570 -0.026 0.000 2.277 284 I HA -0.185 3.985 4.170 -0.000 0.000 0.243 284 I C 2.710 178.808 176.117 -0.032 0.000 1.094 284 I CA 0.689 61.974 61.300 -0.025 0.000 1.393 284 I CB -0.371 37.606 38.000 -0.038 0.000 1.078 284 I HN -0.019 nan 8.210 nan 0.000 0.417 285 R N 1.769 122.221 120.500 -0.081 0.000 2.119 285 R HA -0.231 4.109 4.340 -0.000 0.000 0.246 285 R C 2.084 178.235 176.300 -0.249 0.000 1.146 285 R CA 2.104 58.110 56.100 -0.157 0.000 0.962 285 R CB -0.287 29.898 30.300 -0.192 0.000 0.863 285 R HN 0.313 nan 8.270 nan 0.000 0.442 286 N N 0.531 119.135 118.700 -0.161 0.000 2.013 286 N HA -0.204 4.535 4.740 -0.000 0.000 0.195 286 N C 1.589 177.096 175.510 -0.006 0.000 1.051 286 N CA 1.608 54.604 53.050 -0.091 0.000 0.851 286 N CB -0.653 37.816 38.487 -0.030 0.000 1.044 286 N HN 0.226 nan 8.380 nan 0.000 0.422 287 L N 0.792 122.025 121.223 0.017 0.000 2.129 287 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 287 L C 2.166 179.086 176.870 0.082 0.000 1.087 287 L CA 1.901 56.770 54.840 0.048 0.000 0.757 287 L CB -1.114 40.969 42.059 0.041 0.000 0.896 287 L HN 0.365 nan 8.230 nan 0.000 0.434 288 H N -1.212 117.847 119.070 -0.018 0.000 2.353 288 H HA -0.183 4.373 4.556 -0.000 0.000 0.300 288 H C 2.154 177.563 175.328 0.136 0.000 1.090 288 H CA 2.341 58.400 56.048 0.018 0.000 1.327 288 H CB -0.397 29.342 29.762 -0.038 0.000 1.383 288 H HN 0.634 nan 8.280 nan 0.000 0.508 289 H N -1.103 117.982 119.070 0.025 0.000 2.489 289 H HA -0.088 4.468 4.556 -0.000 0.000 0.295 289 H C 1.909 177.268 175.328 0.052 0.000 1.082 289 H CA 0.978 57.059 56.048 0.054 0.000 1.295 289 H CB 0.208 30.006 29.762 0.061 0.000 1.380 289 H HN 0.379 nan 8.280 nan 0.000 0.548 290 I N 0.005 120.656 120.570 0.135 0.000 2.364 290 I HA -0.185 3.985 4.170 -0.000 0.000 0.241 290 I C 1.920 178.062 176.117 0.041 0.000 1.082 290 I CA 0.532 61.883 61.300 0.086 0.000 1.401 290 I CB -0.006 38.033 38.000 0.065 0.000 1.126 290 I HN 0.168 nan 8.210 nan 0.000 0.429 291 L N 1.114 122.350 121.223 0.022 0.000 2.349 291 L HA -0.050 4.290 4.340 -0.000 0.000 0.220 291 L C 1.007 177.867 176.870 -0.016 0.000 1.130 291 L CA 0.728 55.576 54.840 0.013 0.000 0.791 291 L CB -1.518 40.559 42.059 0.030 0.000 0.918 291 L HN 0.560 nan 8.230 nan 0.000 0.444 292 G N 0.838 109.595 108.800 -0.072 0.000 2.342 292 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.267 292 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.267 292 G C 0.502 175.362 174.900 -0.068 0.000 0.922 292 G CA 0.227 45.276 45.100 -0.086 0.000 1.342 292 G HN 0.550 nan 8.290 nan 0.000 0.430 293 G N 0.056 108.783 108.800 -0.121 0.000 4.144 293 G HA2 0.719 4.679 3.960 -0.000 0.000 0.297 293 G HA3 0.719 4.679 3.960 -0.000 0.000 0.297 293 G C 0.789 175.810 174.900 0.202 0.000 1.090 293 G CA 0.844 45.986 45.100 0.071 0.000 0.870 293 G HN 1.778 nan 8.290 nan 0.000 0.532 294 A N 0.206 123.102 122.820 0.126 0.000 2.586 294 A HA 0.384 4.704 4.320 -0.000 0.000 0.231 294 A C 0.063 177.730 177.584 0.139 0.000 1.055 294 A CA 0.154 52.321 52.037 0.216 0.000 0.756 294 A CB 0.431 19.516 19.000 0.141 0.000 0.988 294 A HN 0.906 nan 8.150 nan 0.000 0.509 295 L N 2.446 123.743 121.223 0.124 0.000 2.289 295 L HA 0.316 4.656 4.340 -0.000 0.000 0.285 295 L C 0.447 177.335 176.870 0.030 0.000 1.049 295 L CA -0.516 54.358 54.840 0.058 0.000 0.804 295 L CB 0.921 43.004 42.059 0.040 0.000 1.195 295 L HN 0.822 nan 8.230 nan 0.000 0.428 296 N N 5.456 124.160 118.700 0.008 0.000 2.492 296 N HA 0.083 4.823 4.740 -0.000 0.000 0.262 296 N C -1.970 173.535 175.510 -0.008 0.000 1.202 296 N CA -1.038 52.005 53.050 -0.011 0.000 0.926 296 N CB 1.564 40.040 38.487 -0.019 0.000 1.078 296 N HN 0.479 nan 8.380 nan 0.000 0.454 297 P HA -0.148 nan 4.420 nan 0.000 0.214 297 P C 0.988 178.301 177.300 0.022 0.000 1.163 297 P CA 1.359 64.454 63.100 -0.009 0.000 0.889 297 P CB 0.201 31.876 31.700 -0.041 0.000 0.790 298 N N -0.500 118.200 118.700 0.000 0.000 2.060 298 N HA -0.205 4.535 4.740 -0.000 0.000 0.195 298 N C 1.719 177.262 175.510 0.055 0.000 1.028 298 N CA 1.883 54.944 53.050 0.018 0.000 0.861 298 N CB -0.840 37.637 38.487 -0.018 0.000 1.029 298 N HN 0.097 nan 8.380 nan 0.000 0.428 299 A N 1.274 124.107 122.820 0.021 0.000 1.858 299 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 299 A C 2.475 180.066 177.584 0.013 0.000 1.190 299 A CA 2.130 54.172 52.037 0.009 0.000 0.617 299 A CB -1.011 17.985 19.000 -0.007 0.000 0.827 299 A HN 0.339 nan 8.150 nan 0.000 0.443 300 A N -1.279 121.553 122.820 0.019 0.000 1.884 300 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 300 A C 2.171 179.762 177.584 0.012 0.000 1.197 300 A CA 2.035 54.078 52.037 0.010 0.000 0.637 300 A CB -1.060 17.952 19.000 0.020 0.000 0.827 300 A HN 0.802 nan 8.150 nan 0.000 0.450 301 Y N 0.415 120.684 120.300 -0.051 0.000 2.070 301 Y HA -0.229 4.321 4.550 -0.000 0.000 0.280 301 Y C 2.111 177.971 175.900 -0.067 0.000 1.148 301 Y CA 2.025 60.092 58.100 -0.055 0.000 1.125 301 Y CB -0.462 37.966 38.460 -0.054 0.000 0.975 301 Y HN 0.230 nan 8.280 nan 0.000 0.492 302 L N -0.247 120.997 121.223 0.035 0.000 2.064 302 L HA -0.334 4.006 4.340 -0.000 0.000 0.216 302 L C 2.460 179.217 176.870 -0.189 0.000 1.077 302 L CA 1.922 56.717 54.840 -0.076 0.000 0.766 302 L CB -0.704 41.344 42.059 -0.019 0.000 0.890 302 L HN 0.385 nan 8.230 nan 0.000 0.435 303 I N -0.403 120.081 120.570 -0.143 0.000 2.163 303 I HA -0.314 3.856 4.170 -0.000 0.000 0.240 303 I C 2.448 178.453 176.117 -0.185 0.000 1.081 303 I CA 1.392 62.613 61.300 -0.132 0.000 1.353 303 I CB -0.187 37.758 38.000 -0.091 0.000 1.054 303 I HN 0.155 nan 8.210 nan 0.000 0.407 304 I N 0.237 120.664 120.570 -0.238 0.000 2.248 304 I HA -0.348 3.822 4.170 -0.000 0.000 0.248 304 I C 2.780 178.694 176.117 -0.339 0.000 1.107 304 I CA 1.330 62.466 61.300 -0.274 0.000 1.373 304 I CB -0.459 37.359 38.000 -0.304 0.000 1.055 304 I HN 0.232 nan 8.210 nan 0.000 0.418 305 R N 0.823 121.028 120.500 -0.492 0.000 2.092 305 R HA -0.117 4.223 4.340 -0.000 0.000 0.231 305 R C 2.280 178.431 176.300 -0.249 0.000 1.119 305 R CA 1.521 57.364 56.100 -0.429 0.000 0.970 305 R CB -0.423 29.578 30.300 -0.498 0.000 0.864 305 R HN 0.448 nan 8.270 nan 0.000 0.440 306 G N 0.530 109.198 108.800 -0.221 0.000 2.394 306 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.215 306 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.215 306 G C 1.450 176.349 174.900 -0.002 0.000 1.165 306 G CA 0.329 45.373 45.100 -0.093 0.000 0.784 306 G HN 0.203 nan 8.290 nan 0.000 0.535 307 M N 0.556 120.125 119.600 -0.051 0.000 2.539 307 M HA -0.009 4.471 4.480 -0.000 0.000 0.261 307 M C 2.173 178.461 176.300 -0.020 0.000 1.069 307 M CA 0.751 56.031 55.300 -0.033 0.000 1.081 307 M CB -0.255 32.295 32.600 -0.084 0.000 1.412 307 M HN 0.083 nan 8.290 nan 0.000 0.482 308 K N 0.247 120.621 120.400 -0.043 0.000 2.211 308 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 308 K C 1.609 178.271 176.600 0.103 0.000 1.047 308 K CA 1.702 57.974 56.287 -0.026 0.000 0.935 308 K CB -0.421 32.041 32.500 -0.064 0.000 0.728 308 K HN 0.460 nan 8.250 nan 0.000 0.452 309 T N -1.696 112.928 114.554 0.118 0.000 3.331 309 T HA 0.158 4.508 4.350 -0.000 0.000 0.282 309 T C 1.204 175.996 174.700 0.155 0.000 1.010 309 T CA -0.435 61.743 62.100 0.129 0.000 0.928 309 T CB 0.060 68.968 68.868 0.067 0.000 1.154 309 T HN -0.108 nan 8.240 nan 0.000 0.516 310 L N 3.036 124.403 121.223 0.241 0.000 1.943 310 L HA -0.088 4.252 4.340 -0.000 0.000 0.215 310 L C 2.723 179.724 176.870 0.218 0.000 1.074 310 L CA 2.517 57.468 54.840 0.186 0.000 0.759 310 L CB -0.975 41.144 42.059 0.099 0.000 0.888 310 L HN 0.646 nan 8.230 nan 0.000 0.433 311 H N -0.518 118.546 119.070 -0.011 0.000 2.265 311 H HA -0.236 4.320 4.556 -0.000 0.000 0.293 311 H C 2.311 177.644 175.328 0.008 0.000 1.089 311 H CA 2.163 58.205 56.048 -0.011 0.000 1.244 311 H CB -1.538 28.218 29.762 -0.011 0.000 1.355 311 H HN 0.317 nan 8.280 nan 0.000 0.485 312 L N 0.834 121.752 121.223 -0.509 0.000 1.991 312 L HA -0.246 4.094 4.340 -0.000 0.000 0.221 312 L C 2.963 179.776 176.870 -0.094 0.000 1.079 312 L CA 2.217 56.854 54.840 -0.339 0.000 0.778 312 L CB -0.835 41.010 42.059 -0.356 0.000 0.893 312 L HN 0.329 nan 8.230 nan 0.000 0.437 313 R N -1.024 119.461 120.500 -0.025 0.000 2.082 313 R HA -0.149 4.191 4.340 -0.000 0.000 0.228 313 R C 2.173 178.514 176.300 0.069 0.000 1.140 313 R CA 1.556 57.684 56.100 0.047 0.000 0.920 313 R CB -0.701 29.652 30.300 0.089 0.000 0.828 313 R HN 0.171 nan 8.270 nan 0.000 0.430 314 V N 1.526 121.475 119.914 0.057 0.000 2.277 314 V HA -0.377 3.743 4.120 -0.000 0.000 0.255 314 V C 2.439 178.551 176.094 0.030 0.000 1.074 314 V CA 2.054 64.360 62.300 0.010 0.000 1.058 314 V CB -0.697 31.097 31.823 -0.048 0.000 0.656 314 V HN 0.431 nan 8.190 nan 0.000 0.449 315 Q N -0.743 119.072 119.800 0.026 0.000 1.956 315 Q HA -0.357 3.983 4.340 -0.000 0.000 0.208 315 Q C 2.432 178.458 176.000 0.044 0.000 0.998 315 Q CA 2.523 58.342 55.803 0.027 0.000 0.855 315 Q CB -0.303 28.439 28.738 0.007 0.000 0.928 315 Q HN 0.689 nan 8.270 nan 0.000 0.418 316 Q N 0.402 120.227 119.800 0.042 0.000 2.118 316 Q HA -0.270 4.070 4.340 -0.000 0.000 0.211 316 Q C 1.904 177.963 176.000 0.099 0.000 0.998 316 Q CA 2.371 58.209 55.803 0.059 0.000 0.872 316 Q CB -0.186 28.589 28.738 0.061 0.000 0.925 316 Q HN 0.395 nan 8.270 nan 0.000 0.414 317 Q N -0.453 119.431 119.800 0.141 0.000 2.020 317 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 317 Q C 2.012 178.134 176.000 0.204 0.000 0.982 317 Q CA 1.390 57.325 55.803 0.219 0.000 0.838 317 Q CB -0.438 28.478 28.738 0.298 0.000 0.899 317 Q HN 0.471 nan 8.270 nan 0.000 0.423 318 N N 0.731 119.533 118.700 0.171 0.000 2.060 318 N HA -0.143 4.597 4.740 -0.000 0.000 0.195 318 N C 1.942 177.558 175.510 0.176 0.000 1.028 318 N CA 1.639 54.815 53.050 0.211 0.000 0.861 318 N CB -0.429 38.146 38.487 0.147 0.000 1.029 318 N HN 0.125 nan 8.380 nan 0.000 0.428 319 S N 0.312 116.065 115.700 0.088 0.000 2.380 319 S HA -0.125 4.345 4.470 -0.000 0.000 0.217 319 S C 2.110 176.677 174.600 -0.055 0.000 1.036 319 S CA 1.874 60.079 58.200 0.008 0.000 1.050 319 S CB -0.980 62.200 63.200 -0.034 0.000 1.016 319 S HN 0.405 nan 8.310 nan 0.000 0.419 320 T N 2.905 117.441 114.554 -0.030 0.000 2.653 320 T HA -0.268 4.082 4.350 -0.000 0.000 0.267 320 T C 2.014 176.508 174.700 -0.343 0.000 1.037 320 T CA 1.625 63.700 62.100 -0.041 0.000 1.159 320 T CB -0.926 67.932 68.868 -0.018 0.000 0.859 320 T HN 0.502 nan 8.240 nan 0.000 0.449 321 A N 1.616 124.270 122.820 -0.276 0.000 1.848 321 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 321 A C 2.211 179.480 177.584 -0.524 0.000 1.220 321 A CA 1.963 53.795 52.037 -0.342 0.000 0.645 321 A CB -1.231 17.834 19.000 0.109 0.000 0.842 321 A HN 0.377 nan 8.150 nan 0.000 0.451 322 L N 0.214 121.231 121.223 -0.342 0.000 1.957 322 L HA -0.291 4.049 4.340 -0.000 0.000 0.228 322 L C 2.695 179.426 176.870 -0.233 0.000 1.086 322 L CA 2.705 57.389 54.840 -0.260 0.000 0.796 322 L CB -0.926 41.154 42.059 0.035 0.000 0.900 322 L HN 0.508 nan 8.230 nan 0.000 0.439 323 R N -1.231 119.168 120.500 -0.169 0.000 2.168 323 R HA -0.281 4.059 4.340 -0.000 0.000 0.242 323 R C 2.098 178.359 176.300 -0.064 0.000 1.123 323 R CA 2.039 58.061 56.100 -0.131 0.000 0.928 323 R CB -1.224 28.910 30.300 -0.277 0.000 0.873 323 R HN 0.409 nan 8.270 nan 0.000 0.434 324 M N 0.515 120.070 119.600 -0.074 0.000 2.082 324 M HA -0.152 4.328 4.480 -0.000 0.000 0.258 324 M C 2.530 178.704 176.300 -0.209 0.000 1.069 324 M CA 1.861 57.037 55.300 -0.206 0.000 1.102 324 M CB -1.418 30.817 32.600 -0.607 0.000 1.336 324 M HN 0.319 nan 8.290 nan 0.000 0.404 325 A N 0.179 122.840 122.820 -0.265 0.000 1.859 325 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 325 A C 2.055 179.560 177.584 -0.132 0.000 1.209 325 A CA 2.325 54.234 52.037 -0.212 0.000 0.639 325 A CB -0.981 17.794 19.000 -0.374 0.000 0.835 325 A HN 0.623 nan 8.150 nan 0.000 0.450 326 E N -0.464 119.666 120.200 -0.116 0.000 2.021 326 E HA -0.224 4.126 4.350 -0.000 0.000 0.200 326 E C 1.966 178.523 176.600 -0.072 0.000 1.015 326 E CA 1.497 57.849 56.400 -0.080 0.000 0.824 326 E CB -0.486 29.171 29.700 -0.072 0.000 0.762 326 E HN 0.680 nan 8.360 nan 0.000 0.454 327 I N 1.253 121.786 120.570 -0.062 0.000 2.181 327 I HA -0.357 3.813 4.170 -0.000 0.000 0.247 327 I C 2.523 178.606 176.117 -0.057 0.000 1.081 327 I CA 1.232 62.508 61.300 -0.041 0.000 1.340 327 I CB -0.365 37.623 38.000 -0.020 0.000 1.036 327 I HN 0.157 nan 8.210 nan 0.000 0.417 328 L N 0.113 121.259 121.223 -0.127 0.000 2.005 328 L HA -0.232 4.108 4.340 -0.000 0.000 0.207 328 L C 2.674 179.477 176.870 -0.111 0.000 1.072 328 L CA 1.766 56.486 54.840 -0.201 0.000 0.744 328 L CB -0.583 41.248 42.059 -0.380 0.000 0.895 328 L HN 0.308 nan 8.230 nan 0.000 0.433 329 E N 0.379 120.527 120.200 -0.087 0.000 2.130 329 E HA -0.277 4.073 4.350 -0.000 0.000 0.196 329 E C 2.013 178.583 176.600 -0.051 0.000 0.998 329 E CA 1.572 57.936 56.400 -0.060 0.000 0.806 329 E CB -0.025 29.640 29.700 -0.059 0.000 0.738 329 E HN 0.459 nan 8.360 nan 0.000 0.459 330 A N 0.589 123.383 122.820 -0.044 0.000 2.066 330 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 330 A C 1.132 178.694 177.584 -0.036 0.000 1.157 330 A CA 0.469 52.479 52.037 -0.045 0.000 0.670 330 A CB -0.553 18.419 19.000 -0.046 0.000 0.804 330 A HN 0.436 nan 8.150 nan 0.000 0.453 331 H N 0.791 119.801 119.070 -0.101 0.000 2.928 331 H HA 0.068 4.624 4.556 -0.000 0.000 0.338 331 H C -1.407 173.870 175.328 -0.085 0.000 1.047 331 H CA -0.817 55.172 56.048 -0.099 0.000 1.435 331 H CB 1.239 30.921 29.762 -0.135 0.000 1.428 331 H HN 0.137 nan 8.280 nan 0.000 0.590 332 P HA -0.098 nan 4.420 nan 0.000 0.215 332 P C 0.910 178.248 177.300 0.064 0.000 1.157 332 P CA 1.226 64.274 63.100 -0.087 0.000 0.859 332 P CB 0.376 31.973 31.700 -0.172 0.000 0.786 333 K N -0.509 120.038 120.400 0.246 0.000 2.515 333 K HA 0.055 4.375 4.320 -0.000 0.000 0.196 333 K C 0.281 176.935 176.600 0.090 0.000 1.038 333 K CA 0.237 56.625 56.287 0.168 0.000 0.967 333 K CB -0.269 32.330 32.500 0.164 0.000 0.780 333 K HN 0.004 nan 8.250 nan 0.000 0.483 334 V N 1.424 121.405 119.914 0.113 0.000 2.334 334 V HA 0.156 4.276 4.120 -0.000 0.000 0.267 334 V C 1.118 177.256 176.094 0.073 0.000 1.040 334 V CA -0.323 62.009 62.300 0.053 0.000 0.866 334 V CB 1.130 32.931 31.823 -0.037 0.000 1.019 334 V HN 0.184 nan 8.190 nan 0.000 0.468 335 R N 2.506 123.071 120.500 0.109 0.000 2.070 335 R HA -0.056 4.284 4.340 -0.000 0.000 0.233 335 R C 0.690 177.048 176.300 0.096 0.000 1.137 335 R CA 1.323 57.480 56.100 0.094 0.000 0.945 335 R CB 0.163 30.537 30.300 0.123 0.000 0.845 335 R HN 0.739 nan 8.270 nan 0.000 0.430 336 H N -1.538 117.566 119.070 0.056 0.000 3.016 336 H HA 0.446 5.002 4.556 -0.000 0.000 0.362 336 H C -1.752 173.578 175.328 0.003 0.000 1.233 336 H CA -0.838 55.184 56.048 -0.045 0.000 1.124 336 H CB 1.977 31.668 29.762 -0.119 0.000 1.850 336 H HN -0.094 nan 8.280 nan 0.000 0.549 337 V N 4.169 124.316 119.914 0.388 0.000 2.686 337 V HA 0.277 4.397 4.120 -0.000 0.000 0.306 337 V C -1.243 174.885 176.094 0.058 0.000 1.065 337 V CA -0.683 61.764 62.300 0.245 0.000 0.894 337 V CB 1.649 33.568 31.823 0.160 0.000 1.004 337 V HN 0.582 nan 8.190 nan 0.000 0.424 338 Y N 4.449 124.942 120.300 0.321 0.000 2.331 338 Y HA 0.749 5.299 4.550 -0.000 0.000 0.338 338 Y C -0.593 175.583 175.900 0.460 0.000 0.992 338 Y CA -0.844 57.438 58.100 0.303 0.000 1.121 338 Y CB 1.472 40.071 38.460 0.232 0.000 1.184 338 Y HN 0.635 nan 8.280 nan 0.000 0.469 339 Y N 4.967 125.553 120.300 0.477 0.000 2.243 339 Y HA 0.243 4.793 4.550 -0.000 0.000 0.315 339 Y C -2.536 173.448 175.900 0.140 0.000 1.286 339 Y CA -2.435 55.837 58.100 0.287 0.000 1.230 339 Y CB 1.852 40.416 38.460 0.174 0.000 1.295 339 Y HN 0.279 nan 8.280 nan 0.000 0.401 340 P HA -0.111 nan 4.420 nan 0.000 0.220 340 P C 1.395 178.376 177.300 -0.532 0.000 1.144 340 P CA 2.271 65.005 63.100 -0.610 0.000 0.800 340 P CB 0.270 31.785 31.700 -0.309 0.000 0.772 341 G N -0.864 107.342 108.800 -0.991 0.000 2.422 341 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.218 341 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.218 341 G C 0.573 175.256 174.900 -0.362 0.000 1.140 341 G CA 0.182 44.589 45.100 -1.156 0.000 0.775 341 G HN 0.219 nan 8.290 nan 0.000 0.545 342 L N 0.336 121.489 121.223 -0.116 0.000 2.453 342 L HA 0.166 4.506 4.340 -0.000 0.000 0.261 342 L C 1.657 178.205 176.870 -0.537 0.000 1.179 342 L CA -0.503 54.219 54.840 -0.196 0.000 0.813 342 L CB 0.875 42.931 42.059 -0.005 0.000 1.110 342 L HN 0.171 nan 8.230 nan 0.000 0.466 343 Q N 0.548 120.007 119.800 -0.568 0.000 2.245 343 Q HA -0.073 4.267 4.340 -0.000 0.000 0.201 343 Q C 1.985 177.881 176.000 -0.173 0.000 0.955 343 Q CA 1.263 56.715 55.803 -0.586 0.000 0.870 343 Q CB 0.018 28.575 28.738 -0.301 0.000 0.945 343 Q HN 0.820 nan 8.270 nan 0.000 0.461 344 S N 0.523 116.159 115.700 -0.107 0.000 2.440 344 S HA -0.135 4.335 4.470 -0.000 0.000 0.238 344 S C 0.876 175.510 174.600 0.057 0.000 1.010 344 S CA 0.589 58.768 58.200 -0.035 0.000 0.972 344 S CB -0.457 62.705 63.200 -0.064 0.000 0.774 344 S HN 0.390 nan 8.310 nan 0.000 0.501 345 H N 3.314 122.396 119.070 0.019 0.000 2.848 345 H HA 0.142 4.698 4.556 -0.000 0.000 0.317 345 H C -1.817 173.607 175.328 0.161 0.000 1.046 345 H CA -1.747 54.367 56.048 0.110 0.000 1.470 345 H CB 1.026 30.865 29.762 0.129 0.000 1.483 345 H HN -0.049 nan 8.280 nan 0.000 0.548 346 P HA -0.203 nan 4.420 nan 0.000 0.214 346 P C 0.645 178.200 177.300 0.425 0.000 1.172 346 P CA 1.649 64.883 63.100 0.223 0.000 0.925 346 P CB 0.253 32.005 31.700 0.087 0.000 0.793 347 E N -1.506 118.988 120.200 0.490 0.000 2.359 347 E HA -0.078 4.272 4.350 -0.000 0.000 0.187 347 E C 1.342 178.008 176.600 0.110 0.000 1.081 347 E CA 0.033 56.569 56.400 0.227 0.000 0.929 347 E CB -1.116 28.645 29.700 0.102 0.000 1.086 347 E HN 0.447 nan 8.360 nan 0.000 0.462 348 H N 3.095 122.321 119.070 0.260 0.000 2.357 348 H HA -0.220 4.336 4.556 -0.000 0.000 0.296 348 H C 2.099 177.500 175.328 0.123 0.000 1.108 348 H CA 2.659 58.782 56.048 0.124 0.000 1.273 348 H CB -0.078 29.776 29.762 0.154 0.000 1.367 348 H HN 0.409 nan 8.280 nan 0.000 0.498 349 H N -0.469 118.576 119.070 -0.040 0.000 2.353 349 H HA -0.095 4.461 4.556 -0.000 0.000 0.300 349 H C 2.372 177.652 175.328 -0.079 0.000 1.090 349 H CA 1.600 57.593 56.048 -0.093 0.000 1.327 349 H CB -0.946 28.824 29.762 0.014 0.000 1.383 349 H HN 0.510 nan 8.280 nan 0.000 0.508 350 I N 1.347 121.542 120.570 -0.626 0.000 2.252 350 I HA -0.138 4.032 4.170 -0.000 0.000 0.245 350 I C 3.067 179.065 176.117 -0.199 0.000 1.102 350 I CA 0.922 61.998 61.300 -0.373 0.000 1.385 350 I CB -0.508 37.263 38.000 -0.381 0.000 1.064 350 I HN 0.288 nan 8.210 nan 0.000 0.414 351 A N 1.668 124.383 122.820 -0.175 0.000 1.892 351 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 351 A C 2.361 179.913 177.584 -0.053 0.000 1.188 351 A CA 1.949 53.947 52.037 -0.065 0.000 0.631 351 A CB -0.530 18.518 19.000 0.079 0.000 0.822 351 A HN 0.381 nan 8.150 nan 0.000 0.447 352 K N -0.018 120.337 120.400 -0.075 0.000 2.057 352 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 352 K C 2.161 178.721 176.600 -0.067 0.000 1.050 352 K CA 1.632 57.893 56.287 -0.044 0.000 0.935 352 K CB -0.245 32.193 32.500 -0.102 0.000 0.715 352 K HN 0.741 nan 8.250 nan 0.000 0.439 353 K N 1.589 121.945 120.400 -0.074 0.000 2.148 353 K HA -0.205 4.115 4.320 -0.000 0.000 0.204 353 K C 1.934 178.496 176.600 -0.062 0.000 1.050 353 K CA 1.741 57.996 56.287 -0.053 0.000 0.942 353 K CB -0.007 32.469 32.500 -0.040 0.000 0.724 353 K HN 0.302 nan 8.250 nan 0.000 0.446 354 Q N -0.494 119.255 119.800 -0.085 0.000 2.316 354 Q HA 0.266 4.606 4.340 -0.000 0.000 0.235 354 Q C 0.551 176.481 176.000 -0.116 0.000 0.863 354 Q CA -0.263 55.491 55.803 -0.082 0.000 0.939 354 Q CB 0.254 28.952 28.738 -0.067 0.000 1.108 354 Q HN 0.183 nan 8.270 nan 0.000 0.522 355 M N 1.204 120.698 119.600 -0.178 0.000 2.573 355 M HA 0.287 4.767 4.480 -0.000 0.000 0.309 355 M C 0.370 176.478 176.300 -0.320 0.000 1.202 355 M CA -0.051 55.083 55.300 -0.276 0.000 0.975 355 M CB 1.986 34.332 32.600 -0.424 0.000 1.600 355 M HN 0.166 nan 8.290 nan 0.000 0.479 356 T N -2.845 111.504 114.554 -0.342 0.000 3.004 356 T HA 0.452 4.802 4.350 -0.000 0.000 0.266 356 T C 0.279 174.765 174.700 -0.357 0.000 0.986 356 T CA 0.080 62.018 62.100 -0.270 0.000 0.902 356 T CB 0.264 69.043 68.868 -0.149 0.000 1.118 356 T HN 0.815 nan 8.240 nan 0.000 0.522 357 G N -0.009 108.448 108.800 -0.572 0.000 2.788 357 G HA2 0.576 4.536 3.960 -0.000 0.000 0.293 357 G HA3 0.576 4.536 3.960 -0.000 0.000 0.293 357 G C -1.248 173.101 174.900 -0.918 0.000 1.392 357 G CA -0.929 43.861 45.100 -0.516 0.000 0.810 357 G HN 0.119 nan 8.290 nan 0.000 0.508 358 F N 0.654 120.590 119.950 -0.023 0.000 2.811 358 F HA 0.518 5.045 4.527 -0.000 0.000 0.342 358 F C 1.197 176.969 175.800 -0.046 0.000 1.203 358 F CA 0.015 57.908 58.000 -0.178 0.000 1.173 358 F CB 0.916 39.624 39.000 -0.487 0.000 1.094 358 F HN 1.126 nan 8.300 nan 0.000 0.510 359 G N 0.727 109.620 108.800 0.155 0.000 2.877 359 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.279 359 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.279 359 G C 0.749 175.927 174.900 0.463 0.000 1.431 359 G CA -0.315 44.916 45.100 0.218 0.000 0.883 359 G HN 0.755 nan 8.290 nan 0.000 0.547 360 G N -0.733 108.399 108.800 0.553 0.000 3.774 360 G HA2 0.719 4.679 3.960 -0.000 0.000 0.287 360 G HA3 0.719 4.679 3.960 -0.000 0.000 0.287 360 G C 0.360 175.697 174.900 0.728 0.000 1.030 360 G CA 1.198 46.681 45.100 0.638 0.000 0.824 360 G HN 1.866 nan 8.290 nan 0.000 0.518 361 A N 0.277 123.493 122.820 0.659 0.000 2.304 361 A HA 0.784 5.104 4.320 -0.000 0.000 0.323 361 A C -0.994 176.863 177.584 0.455 0.000 1.195 361 A CA -0.456 51.855 52.037 0.457 0.000 0.826 361 A CB 1.872 21.059 19.000 0.312 0.000 1.184 361 A HN 0.315 nan 8.150 nan 0.000 0.496 362 V N 1.970 122.100 119.914 0.360 0.000 2.686 362 V HA 0.522 4.642 4.120 -0.000 0.000 0.306 362 V C -0.025 176.301 176.094 0.387 0.000 1.065 362 V CA -0.437 62.123 62.300 0.433 0.000 0.894 362 V CB 2.168 34.274 31.823 0.473 0.000 1.004 362 V HN 0.908 nan 8.190 nan 0.000 0.424 363 S N 4.601 120.539 115.700 0.397 0.000 2.501 363 S HA 0.948 5.418 4.470 -0.000 0.000 0.301 363 S C -0.921 174.037 174.600 0.598 0.000 1.096 363 S CA -0.471 57.901 58.200 0.287 0.000 1.063 363 S CB 1.347 64.577 63.200 0.050 0.000 1.042 363 S HN 0.714 nan 8.310 nan 0.000 0.494 364 F N -0.597 119.561 119.950 0.347 0.000 2.688 364 F HA 0.565 5.092 4.527 -0.000 0.000 0.308 364 F C -1.059 174.914 175.800 0.288 0.000 1.117 364 F CA -1.088 57.130 58.000 0.363 0.000 0.976 364 F CB 0.881 40.023 39.000 0.237 0.000 1.291 364 F HN 0.387 nan 8.300 nan 0.000 0.439 365 E N 2.308 122.773 120.200 0.442 0.000 2.197 365 E HA 0.548 4.898 4.350 -0.000 0.000 0.281 365 E C -0.983 175.793 176.600 0.293 0.000 0.995 365 E CA -1.153 55.414 56.400 0.279 0.000 0.808 365 E CB 2.725 32.591 29.700 0.277 0.000 1.093 365 E HN 0.475 nan 8.360 nan 0.000 0.394 366 V N 2.041 122.074 119.914 0.198 0.000 2.567 366 V HA -0.012 4.108 4.120 -0.000 0.000 0.289 366 V C 0.271 176.425 176.094 0.099 0.000 1.049 366 V CA -0.446 61.939 62.300 0.142 0.000 0.969 366 V CB 1.376 33.245 31.823 0.077 0.000 0.995 366 V HN 0.707 nan 8.190 nan 0.000 0.471 367 D N 3.041 123.483 120.400 0.071 0.000 2.597 367 D HA 0.438 5.078 4.640 -0.000 0.000 0.228 367 D C 0.385 176.716 176.300 0.052 0.000 1.120 367 D CA 0.888 54.924 54.000 0.061 0.000 1.083 367 D CB -0.464 40.366 40.800 0.049 0.000 1.116 367 D HN 0.797 nan 8.370 nan 0.000 0.487 368 G N 1.366 110.203 108.800 0.061 0.000 2.570 368 G HA2 0.290 4.250 3.960 -0.000 0.000 0.310 368 G HA3 0.290 4.250 3.960 -0.000 0.000 0.310 368 G C -1.516 173.422 174.900 0.063 0.000 1.266 368 G CA -0.646 44.489 45.100 0.058 0.000 0.825 368 G HN 0.315 nan 8.290 nan 0.000 0.483 369 D N -0.557 119.881 120.400 0.063 0.000 2.392 369 D HA 0.292 4.932 4.640 -0.000 0.000 0.246 369 D C 1.500 177.842 176.300 0.071 0.000 1.013 369 D CA -0.792 53.247 54.000 0.065 0.000 0.993 369 D CB 1.592 42.427 40.800 0.058 0.000 1.219 369 D HN 0.360 nan 8.370 nan 0.000 0.538 370 L N 0.141 121.411 121.223 0.078 0.000 2.026 370 L HA -0.252 4.088 4.340 -0.000 0.000 0.231 370 L C 2.064 178.967 176.870 0.056 0.000 1.095 370 L CA 1.852 56.740 54.840 0.080 0.000 0.810 370 L CB -0.888 41.240 42.059 0.116 0.000 0.909 370 L HN 0.514 nan 8.230 nan 0.000 0.444 371 L N -0.245 121.010 121.223 0.054 0.000 2.013 371 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 371 L C 2.629 179.526 176.870 0.047 0.000 1.073 371 L CA 2.441 57.304 54.840 0.038 0.000 0.753 371 L CB -1.491 40.593 42.059 0.041 0.000 0.890 371 L HN 0.412 nan 8.230 nan 0.000 0.432 372 T N -0.872 113.718 114.554 0.060 0.000 2.674 372 T HA -0.172 4.178 4.350 -0.000 0.000 0.265 372 T C 1.809 176.575 174.700 0.109 0.000 1.039 372 T CA 1.957 64.101 62.100 0.075 0.000 1.150 372 T CB -0.232 68.678 68.868 0.069 0.000 0.864 372 T HN 0.377 nan 8.240 nan 0.000 0.427 373 T N 2.167 116.787 114.554 0.110 0.000 2.665 373 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 373 T C 2.325 177.124 174.700 0.165 0.000 1.035 373 T CA 1.397 63.594 62.100 0.161 0.000 1.151 373 T CB -0.694 68.243 68.868 0.114 0.000 0.862 373 T HN 0.452 nan 8.240 nan 0.000 0.438 374 A N 1.640 124.502 122.820 0.070 0.000 1.873 374 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 374 A C 2.240 179.841 177.584 0.030 0.000 1.193 374 A CA 1.976 54.019 52.037 0.010 0.000 0.629 374 A CB -0.665 18.315 19.000 -0.033 0.000 0.826 374 A HN 0.420 nan 8.150 nan 0.000 0.447 375 K N -1.623 118.814 120.400 0.062 0.000 2.173 375 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 375 K C 1.740 178.415 176.600 0.126 0.000 1.046 375 K CA 1.868 58.198 56.287 0.072 0.000 0.929 375 K CB -0.359 32.190 32.500 0.081 0.000 0.720 375 K HN 0.532 nan 8.250 nan 0.000 0.453 376 F N 1.335 121.297 119.950 0.020 0.000 2.022 376 F HA -0.218 4.309 4.527 -0.000 0.000 0.293 376 F C 2.106 177.926 175.800 0.032 0.000 1.142 376 F CA 1.783 59.807 58.000 0.040 0.000 1.177 376 F CB -1.184 37.858 39.000 0.071 0.000 0.982 376 F HN -0.112 nan 8.300 nan 0.000 0.473 377 V N 0.048 119.673 119.914 -0.481 0.000 2.370 377 V HA -0.302 3.818 4.120 -0.000 0.000 0.252 377 V C 2.030 177.926 176.094 -0.329 0.000 1.068 377 V CA 2.659 64.603 62.300 -0.593 0.000 1.061 377 V CB -1.151 30.463 31.823 -0.348 0.000 0.656 377 V HN 0.375 nan 8.190 nan 0.000 0.455 378 D N 0.825 121.120 120.400 -0.176 0.000 2.218 378 D HA -0.041 4.599 4.640 -0.000 0.000 0.204 378 D C 2.205 178.448 176.300 -0.094 0.000 0.976 378 D CA 1.755 55.687 54.000 -0.112 0.000 0.853 378 D CB -0.277 40.487 40.800 -0.060 0.000 0.939 378 D HN 0.675 nan 8.370 nan 0.000 0.481 379 A N 0.192 122.965 122.820 -0.080 0.000 1.970 379 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 379 A C 1.210 178.760 177.584 -0.057 0.000 1.170 379 A CA 0.127 52.148 52.037 -0.027 0.000 0.645 379 A CB -0.469 18.571 19.000 0.067 0.000 0.816 379 A HN 0.186 nan 8.150 nan 0.000 0.447 380 L N 0.026 121.164 121.223 -0.141 0.000 2.529 380 L HA -0.033 4.307 4.340 -0.000 0.000 0.287 380 L C 1.237 178.044 176.870 -0.104 0.000 1.241 380 L CA 0.230 54.998 54.840 -0.119 0.000 0.857 380 L CB 0.281 42.213 42.059 -0.211 0.000 1.113 380 L HN 0.293 nan 8.230 nan 0.000 0.504 381 K N 2.454 122.810 120.400 -0.075 0.000 2.450 381 K HA 0.258 4.578 4.320 -0.000 0.000 0.206 381 K C 1.326 177.848 176.600 -0.131 0.000 1.148 381 K CA 0.247 56.478 56.287 -0.094 0.000 1.014 381 K CB 0.861 33.327 32.500 -0.057 0.000 0.966 381 K HN 0.536 nan 8.250 nan 0.000 0.566 382 I N 2.062 122.570 120.570 -0.103 0.000 2.685 382 I HA 0.023 4.193 4.170 -0.000 0.000 0.251 382 I C -1.571 174.421 176.117 -0.209 0.000 1.102 382 I CA -0.479 60.749 61.300 -0.118 0.000 1.442 382 I CB -0.523 37.475 38.000 -0.002 0.000 1.194 382 I HN -0.048 nan 8.210 nan 0.000 0.448 383 P HA -0.007 nan 4.420 nan 0.000 0.272 383 P C -1.403 175.732 177.300 -0.275 0.000 1.223 383 P CA 0.444 63.418 63.100 -0.210 0.000 0.784 383 P CB 0.320 31.789 31.700 -0.385 0.000 0.923 384 Y N 0.252 120.463 120.300 -0.149 0.000 2.334 384 Y HA 0.324 4.874 4.550 -0.000 0.000 0.328 384 Y C 1.064 176.866 175.900 -0.164 0.000 1.130 384 Y CA -0.477 57.547 58.100 -0.128 0.000 1.163 384 Y CB 0.762 39.168 38.460 -0.091 0.000 1.207 384 Y HN 0.129 nan 8.280 nan 0.000 0.471 385 I N 3.921 124.497 120.570 0.009 0.000 2.347 385 I HA 0.502 4.672 4.170 -0.000 0.000 0.294 385 I C 0.098 176.195 176.117 -0.033 0.000 1.090 385 I CA 0.184 61.444 61.300 -0.066 0.000 1.314 385 I CB -0.331 37.614 38.000 -0.091 0.000 1.423 385 I HN 0.699 nan 8.210 nan 0.000 0.503 386 A N 7.491 130.284 122.820 -0.046 0.000 2.544 386 A HA 0.712 5.032 4.320 -0.000 0.000 0.291 386 A C -2.863 174.707 177.584 -0.022 0.000 1.055 386 A CA -1.005 51.011 52.037 -0.037 0.000 0.651 386 A CB 0.879 19.855 19.000 -0.040 0.000 1.296 386 A HN 0.363 nan 8.150 nan 0.000 0.431 387 P HA 0.465 nan 4.420 nan 0.000 0.323 387 P C 0.563 177.897 177.300 0.057 0.000 1.319 387 P CA 0.986 64.111 63.100 0.041 0.000 0.741 387 P CB 0.201 31.923 31.700 0.036 0.000 1.545 388 S N -2.322 113.435 115.700 0.095 0.000 3.722 388 S HA -0.039 4.431 4.470 -0.000 0.000 0.687 388 S C -0.704 173.953 174.600 0.095 0.000 1.930 388 S CA 0.770 58.943 58.200 -0.046 0.000 2.028 388 S CB -1.420 61.687 63.200 -0.155 0.000 0.336 388 S HN 0.600 nan 8.310 nan 0.000 1.368 389 F N -2.839 117.002 119.950 -0.183 0.000 2.944 389 F HA 0.611 5.138 4.527 -0.000 0.000 0.324 389 F C 0.902 176.441 175.800 -0.435 0.000 1.151 389 F CA -0.084 57.788 58.000 -0.213 0.000 0.883 389 F CB 0.510 39.438 39.000 -0.120 0.000 1.341 389 F HN 1.840 nan 8.300 nan 0.000 0.456 390 G N -0.484 108.141 108.800 -0.292 0.000 2.175 390 G HA2 0.171 4.131 3.960 -0.000 0.000 0.244 390 G HA3 0.171 4.131 3.960 -0.000 0.000 0.244 390 G C 0.369 175.102 174.900 -0.278 0.000 0.982 390 G CA 0.076 44.660 45.100 -0.860 0.000 0.641 390 G HN 1.770 nan 8.290 nan 0.000 0.527 391 G N -1.363 107.345 108.800 -0.154 0.000 2.528 391 G HA2 0.423 4.383 3.960 -0.000 0.000 0.289 391 G HA3 0.423 4.383 3.960 -0.000 0.000 0.289 391 G C 1.320 176.207 174.900 -0.022 0.000 1.192 391 G CA 0.405 45.450 45.100 -0.092 0.000 0.921 391 G HN 0.637 nan 8.290 nan 0.000 0.512 392 C N -0.449 118.791 119.300 -0.101 0.000 2.411 392 C HA -0.001 4.459 4.460 -0.000 0.000 0.279 392 C C 1.258 176.274 174.990 0.044 0.000 1.288 392 C CA 0.610 59.596 59.018 -0.055 0.000 1.764 392 C CB -0.985 26.654 27.740 -0.170 0.000 1.974 392 C HN 0.653 nan 8.230 nan 0.000 0.498 393 E N 1.093 121.325 120.200 0.053 0.000 2.289 393 E HA 0.278 4.628 4.350 -0.000 0.000 0.278 393 E C 0.122 176.813 176.600 0.152 0.000 1.032 393 E CA 0.133 56.615 56.400 0.137 0.000 0.854 393 E CB 0.590 30.410 29.700 0.200 0.000 1.046 393 E HN 0.240 nan 8.360 nan 0.000 0.409 394 S N 2.143 117.947 115.700 0.174 0.000 2.585 394 S HA 0.377 4.847 4.470 -0.000 0.000 0.273 394 S C 0.207 174.822 174.600 0.025 0.000 1.339 394 S CA -0.256 58.040 58.200 0.160 0.000 1.028 394 S CB 0.215 63.575 63.200 0.267 0.000 0.906 394 S HN 0.327 nan 8.310 nan 0.000 0.528 395 I N 1.508 122.003 120.570 -0.125 0.000 2.722 395 I HA 0.521 4.691 4.170 -0.000 0.000 0.295 395 I C -0.837 174.994 176.117 -0.476 0.000 1.161 395 I CA -0.970 60.212 61.300 -0.197 0.000 1.032 395 I CB 2.112 40.085 38.000 -0.046 0.000 1.244 395 I HN 0.357 nan 8.210 nan 0.000 0.421 396 V N 0.678 120.326 119.914 -0.444 0.000 3.102 396 V HA 0.874 4.994 4.120 -0.000 0.000 0.312 396 V C -1.386 174.554 176.094 -0.258 0.000 1.135 396 V CA -0.533 61.474 62.300 -0.488 0.000 1.022 396 V CB 2.296 33.748 31.823 -0.618 0.000 1.056 396 V HN 0.908 nan 8.190 nan 0.000 0.436 397 D N 0.565 120.839 120.400 -0.210 0.000 2.742 397 D HA 0.195 4.835 4.640 -0.000 0.000 0.262 397 D C -1.468 174.761 176.300 -0.119 0.000 1.240 397 D CA -0.503 53.415 54.000 -0.136 0.000 0.752 397 D CB 2.175 42.927 40.800 -0.080 0.000 1.290 397 D HN 0.610 nan 8.370 nan 0.000 0.420 398 Q N 1.017 120.764 119.800 -0.088 0.000 2.644 398 Q HA 0.302 4.642 4.340 -0.000 0.000 0.245 398 Q C -1.814 174.180 176.000 -0.009 0.000 1.064 398 Q CA -1.999 53.766 55.803 -0.062 0.000 0.860 398 Q CB 1.513 30.212 28.738 -0.067 0.000 1.145 398 Q HN 0.181 nan 8.270 nan 0.000 0.515 399 P HA -0.361 nan 4.420 nan 0.000 0.226 399 P C 0.963 178.399 177.300 0.226 0.000 1.154 399 P CA 2.219 65.387 63.100 0.112 0.000 0.918 399 P CB 0.198 31.903 31.700 0.007 0.000 0.790 400 A N -1.528 121.373 122.820 0.135 0.000 1.940 400 A HA -0.245 4.075 4.320 -0.000 0.000 0.221 400 A C 2.235 180.047 177.584 0.379 0.000 1.190 400 A CA 2.336 54.511 52.037 0.231 0.000 0.647 400 A CB -1.503 17.607 19.000 0.182 0.000 0.821 400 A HN 0.233 nan 8.150 nan 0.000 0.457 401 I N -3.078 117.607 120.570 0.190 0.000 2.726 401 I HA -0.040 4.130 4.170 -0.000 0.000 0.243 401 I C 2.374 178.535 176.117 0.073 0.000 1.082 401 I CA 0.862 62.194 61.300 0.054 0.000 1.447 401 I CB -0.373 37.444 38.000 -0.304 0.000 1.250 401 I HN 0.271 nan 8.210 nan 0.000 0.453 402 M N 1.492 121.101 119.600 0.015 0.000 2.152 402 M HA -0.281 4.199 4.480 -0.000 0.000 0.251 402 M C 1.525 177.838 176.300 0.021 0.000 1.080 402 M CA 2.276 57.579 55.300 0.004 0.000 1.079 402 M CB -0.584 32.016 32.600 0.000 0.000 1.317 402 M HN 0.358 nan 8.290 nan 0.000 0.404 403 S N -3.788 111.949 115.700 0.062 0.000 3.067 403 S HA 0.251 4.721 4.470 -0.000 0.000 0.253 403 S C 0.202 174.641 174.600 -0.269 0.000 0.942 403 S CA -0.591 57.546 58.200 -0.105 0.000 1.197 403 S CB -0.473 62.586 63.200 -0.235 0.000 1.143 403 S HN 0.492 nan 8.310 nan 0.000 0.638 404 Y N -0.648 119.714 120.300 0.104 0.000 2.666 404 Y HA 0.379 4.929 4.550 -0.000 0.000 0.260 404 Y C 1.135 177.147 175.900 0.186 0.000 1.089 404 Y CA -1.107 57.065 58.100 0.119 0.000 1.246 404 Y CB 0.171 38.698 38.460 0.111 0.000 1.353 404 Y HN 0.487 nan 8.280 nan 0.000 0.558 405 W N 2.745 124.105 121.300 0.100 0.000 2.421 405 W HA -0.176 4.484 4.660 -0.000 0.000 0.270 405 W C 1.165 177.711 176.519 0.045 0.000 1.233 405 W CA 1.855 59.239 57.345 0.064 0.000 1.226 405 W CB 0.247 29.726 29.460 0.032 0.000 1.121 405 W HN 0.333 nan 8.180 nan 0.000 0.579 406 D N 0.315 120.762 120.400 0.079 0.000 2.348 406 D HA -0.101 4.539 4.640 -0.000 0.000 0.216 406 D C 0.903 177.166 176.300 -0.061 0.000 0.970 406 D CA 0.719 54.705 54.000 -0.024 0.000 0.889 406 D CB -0.492 40.309 40.800 0.001 0.000 0.912 406 D HN 0.146 nan 8.370 nan 0.000 0.524 407 L N 0.876 122.086 121.223 -0.021 0.000 2.365 407 L HA 0.259 4.599 4.340 -0.000 0.000 0.267 407 L C 0.782 177.591 176.870 -0.102 0.000 1.033 407 L CA -0.972 53.863 54.840 -0.008 0.000 0.802 407 L CB 1.656 43.792 42.059 0.128 0.000 1.267 407 L HN -0.025 nan 8.230 nan 0.000 0.457 408 S N -0.537 115.116 115.700 -0.080 0.000 2.601 408 S HA 0.056 4.526 4.470 -0.000 0.000 0.271 408 S C 0.559 175.110 174.600 -0.082 0.000 1.305 408 S CA -0.545 57.589 58.200 -0.111 0.000 1.022 408 S CB 1.588 64.739 63.200 -0.081 0.000 0.940 408 S HN 0.653 nan 8.310 nan 0.000 0.525 409 Q N 2.382 122.127 119.800 -0.093 0.000 2.173 409 Q HA -0.201 4.139 4.340 -0.000 0.000 0.208 409 Q C 1.751 177.731 176.000 -0.034 0.000 0.989 409 Q CA 2.624 58.400 55.803 -0.046 0.000 0.872 409 Q CB -0.689 28.029 28.738 -0.034 0.000 0.909 409 Q HN 0.856 nan 8.270 nan 0.000 0.420 410 S N 0.338 116.010 115.700 -0.046 0.000 2.336 410 S HA -0.085 4.385 4.470 -0.000 0.000 0.216 410 S C 1.501 176.056 174.600 -0.076 0.000 1.032 410 S CA 0.887 59.056 58.200 -0.051 0.000 0.973 410 S CB -0.507 62.664 63.200 -0.049 0.000 0.888 410 S HN 0.424 nan 8.310 nan 0.000 0.455 411 D N 1.361 121.714 120.400 -0.078 0.000 2.221 411 D HA -0.058 4.582 4.640 -0.000 0.000 0.204 411 D C 2.078 178.294 176.300 -0.140 0.000 0.982 411 D CA 0.714 54.645 54.000 -0.115 0.000 0.857 411 D CB -0.215 40.551 40.800 -0.056 0.000 0.934 411 D HN 0.319 nan 8.370 nan 0.000 0.475 412 R N 0.492 120.965 120.500 -0.046 0.000 2.070 412 R HA -0.058 4.282 4.340 -0.000 0.000 0.233 412 R C 2.254 178.514 176.300 -0.067 0.000 1.137 412 R CA 1.216 57.315 56.100 -0.000 0.000 0.945 412 R CB -0.329 29.989 30.300 0.029 0.000 0.845 412 R HN 0.079 nan 8.270 nan 0.000 0.430 413 A N 1.330 124.110 122.820 -0.068 0.000 2.076 413 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 413 A C 1.970 179.488 177.584 -0.111 0.000 1.160 413 A CA 1.288 53.290 52.037 -0.058 0.000 0.653 413 A CB -0.405 18.571 19.000 -0.040 0.000 0.801 413 A HN 0.256 nan 8.150 nan 0.000 0.455 414 K N -1.650 118.602 120.400 -0.247 0.000 2.281 414 K HA -0.180 4.140 4.320 -0.000 0.000 0.203 414 K C 0.439 176.811 176.600 -0.380 0.000 1.046 414 K CA 1.535 57.585 56.287 -0.394 0.000 0.938 414 K CB -0.178 31.929 32.500 -0.654 0.000 0.737 414 K HN 0.632 nan 8.250 nan 0.000 0.458 415 Y N -1.599 118.709 120.300 0.014 0.000 2.500 415 Y HA 0.287 4.837 4.550 -0.000 0.000 0.246 415 Y C 1.279 177.223 175.900 0.073 0.000 1.146 415 Y CA -0.109 58.010 58.100 0.031 0.000 1.230 415 Y CB 1.138 39.594 38.460 -0.008 0.000 1.214 415 Y HN 0.189 nan 8.280 nan 0.000 0.526 416 G N 0.321 109.207 108.800 0.143 0.000 2.195 416 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.246 416 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.246 416 G C 0.032 175.047 174.900 0.191 0.000 0.984 416 G CA -0.072 45.120 45.100 0.153 0.000 0.633 416 G HN 0.109 nan 8.290 nan 0.000 0.525 417 I N 2.730 123.332 120.570 0.053 0.000 2.574 417 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 417 I C 0.941 177.049 176.117 -0.016 0.000 1.131 417 I CA 0.558 61.804 61.300 -0.089 0.000 1.352 417 I CB -0.505 37.256 38.000 -0.397 0.000 1.431 417 I HN 0.123 nan 8.210 nan 0.000 0.543 418 M N 4.758 124.378 119.600 0.034 0.000 2.409 418 M HA 0.217 4.697 4.480 -0.000 0.000 0.329 418 M C 0.905 177.239 176.300 0.056 0.000 1.180 418 M CA -0.496 54.836 55.300 0.053 0.000 1.053 418 M CB 1.068 33.715 32.600 0.078 0.000 1.586 418 M HN 0.300 nan 8.290 nan 0.000 0.461 419 D N 0.569 121.016 120.400 0.077 0.000 2.392 419 D HA -0.066 4.574 4.640 -0.000 0.000 0.228 419 D C 1.259 177.603 176.300 0.073 0.000 1.003 419 D CA 0.800 54.856 54.000 0.093 0.000 0.917 419 D CB -0.163 40.706 40.800 0.115 0.000 0.890 419 D HN 0.585 nan 8.370 nan 0.000 0.532 420 N N -0.253 118.491 118.700 0.072 0.000 2.197 420 N HA -0.052 4.688 4.740 -0.000 0.000 0.184 420 N C 0.529 176.072 175.510 0.056 0.000 1.030 420 N CA -0.283 52.815 53.050 0.080 0.000 0.851 420 N CB 0.201 38.749 38.487 0.102 0.000 1.003 420 N HN 0.026 nan 8.380 nan 0.000 0.430 421 L N 2.204 123.455 121.223 0.047 0.000 2.628 421 L HA -0.033 4.307 4.340 -0.000 0.000 0.292 421 L C -0.819 175.982 176.870 -0.114 0.000 1.250 421 L CA 0.835 55.668 54.840 -0.012 0.000 0.892 421 L CB 0.415 42.458 42.059 -0.026 0.000 1.138 421 L HN -0.171 nan 8.230 nan 0.000 0.502 422 V N 6.299 126.052 119.914 -0.269 0.000 2.668 422 V HA 0.511 4.631 4.120 -0.000 0.000 0.304 422 V C -0.112 175.751 176.094 -0.385 0.000 1.071 422 V CA -0.814 61.265 62.300 -0.369 0.000 0.894 422 V CB 1.977 33.470 31.823 -0.549 0.000 1.008 422 V HN 0.740 nan 8.190 nan 0.000 0.425 423 R N 3.292 123.664 120.500 -0.213 0.000 2.368 423 R HA 0.592 4.932 4.340 -0.000 0.000 0.302 423 R C -1.510 174.753 176.300 -0.063 0.000 1.002 423 R CA -0.486 55.545 56.100 -0.114 0.000 0.929 423 R CB 1.758 32.001 30.300 -0.094 0.000 1.073 423 R HN 0.545 nan 8.270 nan 0.000 0.464 424 F N 1.478 121.349 119.950 -0.131 0.000 2.577 424 F HA 0.177 4.704 4.527 -0.000 0.000 0.344 424 F C -0.369 175.232 175.800 -0.332 0.000 1.145 424 F CA -0.755 57.097 58.000 -0.246 0.000 0.996 424 F CB 1.861 40.686 39.000 -0.293 0.000 1.248 424 F HN 0.334 nan 8.300 nan 0.000 0.447 425 S N 6.943 122.666 115.700 0.039 0.000 2.464 425 S HA 0.400 4.870 4.470 -0.000 0.000 0.313 425 S C -0.450 174.321 174.600 0.286 0.000 1.078 425 S CA -0.404 57.912 58.200 0.194 0.000 1.096 425 S CB -0.687 62.647 63.200 0.223 0.000 1.032 425 S HN 0.340 nan 8.310 nan 0.000 0.498 426 F N 3.763 124.051 119.950 0.563 0.000 2.602 426 F HA 0.301 4.828 4.527 -0.000 0.000 0.385 426 F C 1.651 177.654 175.800 0.339 0.000 1.063 426 F CA 0.565 58.841 58.000 0.460 0.000 1.233 426 F CB 0.006 39.163 39.000 0.261 0.000 1.067 426 F HN 0.667 nan 8.300 nan 0.000 0.564 427 G N 1.872 110.947 108.800 0.457 0.000 2.529 427 G HA2 0.204 4.164 3.960 -0.000 0.000 0.234 427 G HA3 0.204 4.164 3.960 -0.000 0.000 0.234 427 G C 0.466 175.526 174.900 0.267 0.000 1.527 427 G CA -0.348 44.928 45.100 0.293 0.000 1.062 427 G HN 0.492 nan 8.290 nan 0.000 0.558 428 V N 0.069 120.090 119.914 0.178 0.000 3.528 428 V HA 0.196 4.316 4.120 -0.000 0.000 0.294 428 V C 0.648 176.813 176.094 0.119 0.000 1.404 428 V CA 0.203 62.587 62.300 0.140 0.000 1.065 428 V CB -0.389 31.486 31.823 0.087 0.000 0.904 428 V HN 0.614 nan 8.190 nan 0.000 0.435 429 E N 0.714 120.993 120.200 0.131 0.000 2.455 429 E HA 0.012 4.362 4.350 -0.000 0.000 0.259 429 E C 0.017 176.679 176.600 0.104 0.000 1.245 429 E CA 0.256 56.719 56.400 0.105 0.000 1.013 429 E CB 0.256 30.021 29.700 0.107 0.000 0.978 429 E HN 0.353 nan 8.360 nan 0.000 0.479 430 D N -0.652 119.799 120.400 0.083 0.000 2.389 430 D HA 0.013 4.653 4.640 -0.000 0.000 0.247 430 D C 0.193 176.555 176.300 0.103 0.000 1.128 430 D CA 0.008 54.065 54.000 0.095 0.000 0.884 430 D CB 0.378 41.222 40.800 0.074 0.000 1.194 430 D HN 0.370 nan 8.370 nan 0.000 0.441 431 F N 3.167 123.108 119.950 -0.014 0.000 2.015 431 F HA -0.298 4.229 4.527 -0.000 0.000 0.297 431 F C 1.834 177.610 175.800 -0.039 0.000 1.141 431 F CA 1.872 59.840 58.000 -0.052 0.000 1.192 431 F CB -0.113 38.842 39.000 -0.075 0.000 0.957 431 F HN 0.487 nan 8.300 nan 0.000 0.491 432 D N 0.259 120.707 120.400 0.080 0.000 2.154 432 D HA -0.268 4.372 4.640 -0.000 0.000 0.190 432 D C 1.890 178.113 176.300 -0.129 0.000 1.003 432 D CA 2.013 55.985 54.000 -0.048 0.000 0.849 432 D CB -0.659 40.193 40.800 0.087 0.000 0.942 432 D HN 0.435 nan 8.370 nan 0.000 0.446 433 D N 0.519 120.889 120.400 -0.051 0.000 2.116 433 D HA -0.135 4.505 4.640 -0.000 0.000 0.193 433 D C 2.459 178.720 176.300 -0.064 0.000 0.998 433 D CA 0.635 54.613 54.000 -0.035 0.000 0.836 433 D CB -0.274 40.528 40.800 0.004 0.000 0.951 433 D HN 0.228 nan 8.370 nan 0.000 0.449 434 L N 0.747 121.908 121.223 -0.103 0.000 1.988 434 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 434 L C 2.593 179.353 176.870 -0.184 0.000 1.071 434 L CA 1.278 56.070 54.840 -0.080 0.000 0.744 434 L CB -0.482 41.543 42.059 -0.056 0.000 0.893 434 L HN -0.023 nan 8.230 nan 0.000 0.433 435 K N 0.561 120.683 120.400 -0.464 0.000 2.015 435 K HA -0.309 4.011 4.320 -0.000 0.000 0.216 435 K C 2.088 178.563 176.600 -0.210 0.000 1.052 435 K CA 2.035 58.036 56.287 -0.477 0.000 0.937 435 K CB -0.366 31.654 32.500 -0.799 0.000 0.719 435 K HN 0.262 nan 8.250 nan 0.000 0.446 436 A N 1.313 124.037 122.820 -0.161 0.000 1.903 436 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 436 A C 1.968 179.538 177.584 -0.025 0.000 1.191 436 A CA 2.411 54.409 52.037 -0.066 0.000 0.638 436 A CB -1.121 17.852 19.000 -0.045 0.000 0.823 436 A HN 0.700 nan 8.150 nan 0.000 0.451 437 D N -0.294 120.097 120.400 -0.015 0.000 2.092 437 D HA -0.139 4.501 4.640 -0.000 0.000 0.193 437 D C 1.797 178.147 176.300 0.084 0.000 0.994 437 D CA 1.632 55.652 54.000 0.034 0.000 0.828 437 D CB -0.280 40.550 40.800 0.049 0.000 0.963 437 D HN 0.489 nan 8.370 nan 0.000 0.450 438 I N 0.099 120.727 120.570 0.096 0.000 2.127 438 I HA -0.292 3.878 4.170 -0.000 0.000 0.241 438 I C 2.530 178.722 176.117 0.126 0.000 1.075 438 I CA 0.761 62.173 61.300 0.188 0.000 1.334 438 I CB -0.318 37.736 38.000 0.091 0.000 1.040 438 I HN 0.124 nan 8.210 nan 0.000 0.405 439 L N 0.203 121.434 121.223 0.014 0.000 1.970 439 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 439 L C 2.806 179.705 176.870 0.049 0.000 1.071 439 L CA 1.699 56.539 54.840 0.000 0.000 0.751 439 L CB -0.966 41.098 42.059 0.008 0.000 0.889 439 L HN 0.423 nan 8.230 nan 0.000 0.432 440 Q N 0.842 120.676 119.800 0.056 0.000 2.077 440 Q HA -0.282 4.058 4.340 -0.000 0.000 0.206 440 Q C 2.101 178.160 176.000 0.098 0.000 0.989 440 Q CA 2.424 58.265 55.803 0.064 0.000 0.853 440 Q CB -0.251 28.515 28.738 0.046 0.000 0.907 440 Q HN 0.508 nan 8.270 nan 0.000 0.418 441 A N 0.769 123.679 122.820 0.150 0.000 2.070 441 A HA -0.083 4.237 4.320 -0.000 0.000 0.220 441 A C 2.212 179.986 177.584 0.317 0.000 1.159 441 A CA 1.098 53.281 52.037 0.243 0.000 0.656 441 A CB -0.405 18.775 19.000 0.301 0.000 0.800 441 A HN 0.451 nan 8.150 nan 0.000 0.453 442 L N -1.201 120.119 121.223 0.161 0.000 2.202 442 L HA -0.035 4.305 4.340 -0.000 0.000 0.205 442 L C 1.227 178.125 176.870 0.047 0.000 1.083 442 L CA 0.812 55.641 54.840 -0.018 0.000 0.790 442 L CB -0.427 41.452 42.059 -0.300 0.000 0.942 442 L HN 0.210 nan 8.230 nan 0.000 0.452 443 D N -0.227 120.219 120.400 0.077 0.000 2.392 443 D HA -0.089 4.551 4.640 -0.000 0.000 0.228 443 D C 1.563 177.903 176.300 0.068 0.000 1.003 443 D CA 0.532 54.579 54.000 0.078 0.000 0.917 443 D CB 0.081 40.923 40.800 0.069 0.000 0.890 443 D HN 0.162 nan 8.370 nan 0.000 0.532 444 S N -0.530 115.219 115.700 0.081 0.000 2.634 444 S HA 0.258 4.728 4.470 -0.000 0.000 0.221 444 S C 0.817 175.462 174.600 0.076 0.000 0.952 444 S CA -0.155 58.091 58.200 0.077 0.000 0.930 444 S CB 0.582 63.837 63.200 0.091 0.000 0.780 444 S HN 0.166 nan 8.310 nan 0.000 0.498 445 I N 0.000 120.611 120.570 0.069 0.000 2.984 445 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 445 I CA 0.000 61.336 61.300 0.060 0.000 1.566 445 I CB 0.000 38.039 38.000 0.064 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494