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_L 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 0.000 175.805 175.900 -0.158 0.000 1.272 50 Y CA 0.000 58.038 58.100 -0.104 0.000 1.940 50 Y CB 0.000 38.399 38.460 -0.101 0.000 1.050 51 A N 0.297 122.998 122.820 -0.198 0.000 2.387 51 A HA 0.604 4.924 4.320 -0.000 0.000 0.298 51 A C 0.760 178.124 177.584 -0.367 0.000 1.165 51 A CA 0.120 51.870 52.037 -0.478 0.000 0.814 51 A CB 0.894 19.378 19.000 -0.860 0.000 1.357 51 A HN 0.666 nan 8.150 nan 0.000 0.443 52 S N -0.864 114.607 115.700 -0.381 0.000 2.483 52 S HA 0.030 4.500 4.470 -0.000 0.000 0.221 52 S C 1.238 175.784 174.600 -0.089 0.000 1.030 52 S CA 1.184 59.290 58.200 -0.157 0.000 0.925 52 S CB -0.573 62.605 63.200 -0.037 0.000 0.795 52 S HN 1.090 nan 8.310 nan 0.000 0.511 53 F N 0.993 120.937 119.950 -0.011 0.000 2.698 53 F HA 0.545 5.072 4.527 -0.000 0.000 0.295 53 F C 0.464 176.264 175.800 0.001 0.000 1.124 53 F CA -0.772 57.222 58.000 -0.010 0.000 1.426 53 F CB -0.179 38.807 39.000 -0.023 0.000 1.120 53 F HN 0.021 nan 8.300 nan 0.000 0.583 54 L N 2.479 123.535 121.223 -0.279 0.000 2.265 54 L HA 0.352 4.692 4.340 -0.000 0.000 0.289 54 L C 0.140 176.969 176.870 -0.068 0.000 1.033 54 L CA -0.141 54.645 54.840 -0.091 0.000 0.814 54 L CB 1.159 43.133 42.059 -0.141 0.000 1.203 54 L HN 0.286 nan 8.230 nan 0.000 0.423 55 N N 0.762 119.455 118.700 -0.012 0.000 2.360 55 N HA -0.025 4.715 4.740 -0.000 0.000 0.211 55 N C 0.584 176.086 175.510 -0.014 0.000 1.147 55 N CA 0.020 53.061 53.050 -0.015 0.000 0.866 55 N CB 1.031 39.517 38.487 -0.002 0.000 1.206 55 N HN 0.521 nan 8.380 nan 0.000 0.478 56 S N 1.300 116.996 115.700 -0.006 0.000 2.528 56 S HA 0.082 4.552 4.470 -0.000 0.000 0.277 56 S C 0.685 175.252 174.600 -0.055 0.000 1.297 56 S CA -0.347 57.843 58.200 -0.016 0.000 1.052 56 S CB 1.284 64.486 63.200 0.004 0.000 0.917 56 S HN -0.037 nan 8.310 nan 0.000 0.492 57 D N 4.396 124.759 120.400 -0.062 0.000 2.149 57 D HA -0.070 4.570 4.640 -0.000 0.000 0.194 57 D C 2.055 178.244 176.300 -0.185 0.000 1.001 57 D CA 1.940 55.883 54.000 -0.095 0.000 0.849 57 D CB -0.887 39.872 40.800 -0.069 0.000 0.939 57 D HN 0.785 nan 8.370 nan 0.000 0.449 58 G N 0.065 108.711 108.800 -0.256 0.000 2.480 58 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.216 58 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.216 58 G C 1.848 176.425 174.900 -0.538 0.000 1.200 58 G CA 1.357 46.003 45.100 -0.756 0.000 0.782 58 G HN 0.274 nan 8.290 nan 0.000 0.554 59 S N 0.009 115.583 115.700 -0.209 0.000 2.387 59 S HA -0.146 4.324 4.470 -0.000 0.000 0.230 59 S C 2.479 177.074 174.600 -0.009 0.000 1.035 59 S CA 1.289 59.477 58.200 -0.021 0.000 1.014 59 S CB -0.286 62.949 63.200 0.058 0.000 0.836 59 S HN 0.217 nan 8.310 nan 0.000 0.466 60 V N 2.002 121.861 119.914 -0.091 0.000 2.244 60 V HA -0.161 3.959 4.120 -0.000 0.000 0.244 60 V C 2.664 178.654 176.094 -0.175 0.000 1.042 60 V CA 1.611 63.839 62.300 -0.120 0.000 1.006 60 V CB -1.368 30.378 31.823 -0.129 0.000 0.641 60 V HN 0.542 nan 8.190 nan 0.000 0.446 61 A N -0.570 122.130 122.820 -0.198 0.000 2.148 61 A HA -0.216 4.104 4.320 -0.000 0.000 0.222 61 A C 2.124 179.595 177.584 -0.187 0.000 1.161 61 A CA 2.124 54.046 52.037 -0.191 0.000 0.662 61 A CB -0.624 18.264 19.000 -0.187 0.000 0.799 61 A HN 0.594 nan 8.150 nan 0.000 0.466 62 I N -2.981 117.469 120.570 -0.200 0.000 2.556 62 I HA -0.037 4.133 4.170 -0.000 0.000 0.251 62 I C 1.942 177.844 176.117 -0.358 0.000 1.105 62 I CA 0.962 62.109 61.300 -0.255 0.000 1.436 62 I CB -0.085 37.764 38.000 -0.250 0.000 1.139 62 I HN 0.346 nan 8.210 nan 0.000 0.438 63 H N 0.257 119.275 119.070 -0.086 0.000 2.740 63 H HA 0.398 4.954 4.556 -0.000 0.000 0.265 63 H C 0.898 176.104 175.328 -0.203 0.000 0.978 63 H CA 0.026 56.042 56.048 -0.053 0.000 1.198 63 H CB 0.279 30.082 29.762 0.069 0.000 1.467 63 H HN 0.170 nan 8.280 nan 0.000 0.511 64 A N 1.110 123.735 122.820 -0.326 0.000 2.566 64 A HA 0.351 4.671 4.320 -0.000 0.000 0.245 64 A C 1.528 178.765 177.584 -0.578 0.000 1.056 64 A CA 0.824 52.349 52.037 -0.855 0.000 0.757 64 A CB -0.861 17.773 19.000 -0.609 0.000 0.979 64 A HN 0.706 nan 8.150 nan 0.000 0.508 65 G N 1.869 110.278 108.800 -0.651 0.000 2.198 65 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 65 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 65 G C 0.230 175.167 174.900 0.061 0.000 1.025 65 G CA 1.018 46.093 45.100 -0.043 0.000 0.769 65 G HN 0.905 nan 8.290 nan 0.000 0.507 66 E N -2.144 118.130 120.200 0.124 0.000 3.935 66 E HA 0.154 4.504 4.350 -0.000 0.000 0.244 66 E C 2.033 178.759 176.600 0.209 0.000 1.295 66 E CA -0.109 56.371 56.400 0.133 0.000 1.728 66 E CB -0.076 29.662 29.700 0.064 0.000 1.750 66 E HN 0.076 nan 8.360 nan 0.000 0.721 67 R N 1.750 122.425 120.500 0.291 0.000 2.159 67 R HA -0.188 4.152 4.340 -0.000 0.000 0.252 67 R C 1.973 178.415 176.300 0.236 0.000 1.144 67 R CA 1.781 58.070 56.100 0.314 0.000 0.961 67 R CB -0.821 29.694 30.300 0.358 0.000 0.877 67 R HN 0.202 nan 8.270 nan 0.000 0.444 68 L N -2.246 119.136 121.223 0.266 0.000 1.971 68 L HA 0.165 4.505 4.340 -0.000 0.000 0.208 68 L C 1.449 178.394 176.870 0.124 0.000 1.083 68 L CA 1.158 56.097 54.840 0.165 0.000 0.753 68 L CB -0.592 41.517 42.059 0.083 0.000 0.893 68 L HN 0.430 nan 8.230 nan 0.000 0.436 69 G N -2.141 106.739 108.800 0.135 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 -0.249 174.719 174.900 0.113 0.000 1.399 69 G CA -0.459 44.702 45.100 0.101 0.000 0.859 69 G HN 0.004 nan 8.290 nan 0.000 0.479 70 R N -1.386 119.168 120.500 0.090 0.000 2.582 70 R HA 0.270 4.610 4.340 -0.000 0.000 0.285 70 R C 1.381 177.730 176.300 0.083 0.000 0.940 70 R CA 0.734 56.888 56.100 0.089 0.000 1.072 70 R CB 0.903 31.253 30.300 0.082 0.000 1.527 70 R HN 1.364 nan 8.270 nan 0.000 0.538 71 G N 1.453 110.295 108.800 0.070 0.000 2.168 71 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.257 71 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.257 71 G C 0.343 175.285 174.900 0.069 0.000 0.997 71 G CA 0.505 45.643 45.100 0.063 0.000 0.708 71 G HN 0.363 nan 8.290 nan 0.000 0.520 72 I N 0.847 121.456 120.570 0.065 0.000 4.160 72 I HA 0.158 4.328 4.170 -0.000 0.000 0.325 72 I C 1.096 177.242 176.117 0.048 0.000 1.455 72 I CA 0.329 61.665 61.300 0.060 0.000 1.142 72 I CB 0.518 38.555 38.000 0.063 0.000 1.262 72 I HN 0.283 nan 8.210 nan 0.000 0.483 73 V N 2.402 122.344 119.914 0.046 0.000 3.972 73 V HA -0.234 3.886 4.120 -0.000 0.000 0.401 73 V C 0.082 176.198 176.094 0.037 0.000 1.430 73 V CA 1.318 63.642 62.300 0.040 0.000 1.803 73 V CB -2.080 29.764 31.823 0.034 0.000 1.686 73 V HN 0.715 nan 8.190 nan 0.000 0.457 74 T N 0.523 115.100 114.554 0.038 0.000 2.977 74 T HA 0.498 4.848 4.350 -0.000 0.000 0.345 74 T C -0.203 174.518 174.700 0.035 0.000 1.562 74 T CA -0.251 61.869 62.100 0.034 0.000 1.090 74 T CB 1.715 70.603 68.868 0.034 0.000 1.383 74 T HN 0.748 nan 8.240 nan 0.000 0.484 75 D N 0.324 120.742 120.400 0.029 0.000 2.319 75 D HA 0.363 5.003 4.640 -0.000 0.000 0.230 75 D C 0.789 177.108 176.300 0.032 0.000 1.094 75 D CA -0.341 53.677 54.000 0.029 0.000 0.856 75 D CB -0.330 40.483 40.800 0.022 0.000 0.915 75 D HN 0.856 nan 8.370 nan 0.000 0.517 76 A N 0.180 123.021 122.820 0.035 0.000 2.354 76 A HA 0.426 4.746 4.320 -0.000 0.000 0.269 76 A C 1.155 178.770 177.584 0.050 0.000 1.109 76 A CA -0.633 51.426 52.037 0.037 0.000 0.800 76 A CB 0.360 19.380 19.000 0.033 0.000 1.045 76 A HN 0.097 nan 8.150 nan 0.000 0.489 77 I N 1.196 121.797 120.570 0.052 0.000 2.163 77 I HA -0.122 4.048 4.170 -0.000 0.000 0.240 77 I C 2.015 178.171 176.117 0.066 0.000 1.081 77 I CA 1.976 63.313 61.300 0.061 0.000 1.353 77 I CB -0.276 37.758 38.000 0.056 0.000 1.054 77 I HN 0.834 nan 8.210 nan 0.000 0.407 78 T N -1.939 112.660 114.554 0.074 0.000 2.788 78 T HA 0.171 4.521 4.350 -0.000 0.000 0.280 78 T C 0.326 175.097 174.700 0.119 0.000 0.984 78 T CA -0.600 61.563 62.100 0.106 0.000 0.972 78 T CB 0.834 69.809 68.868 0.178 0.000 1.039 78 T HN 0.001 nan 8.240 nan 0.000 0.530 79 T N 3.862 118.517 114.554 0.169 0.000 2.780 79 T HA 0.436 4.786 4.350 -0.000 0.000 0.294 79 T C -2.241 172.557 174.700 0.163 0.000 0.949 79 T CA -0.815 61.375 62.100 0.150 0.000 1.074 79 T CB 0.797 69.746 68.868 0.135 0.000 0.910 79 T HN 0.588 nan 8.240 nan 0.000 0.501 80 P HA 0.210 nan 4.420 nan 0.000 0.275 80 P C -0.789 176.505 177.300 -0.010 0.000 1.227 80 P CA -0.398 62.705 63.100 0.004 0.000 0.781 80 P CB 0.622 32.323 31.700 0.002 0.000 0.906 81 V N 4.216 124.074 119.914 -0.094 0.000 2.353 81 V HA 0.066 4.186 4.120 -0.000 0.000 0.264 81 V C 0.627 176.674 176.094 -0.078 0.000 1.049 81 V CA -0.492 61.753 62.300 -0.092 0.000 0.896 81 V CB 0.999 32.706 31.823 -0.193 0.000 1.025 81 V HN 0.263 nan 8.190 nan 0.000 0.475 82 V N 5.609 125.487 119.914 -0.059 0.000 2.389 82 V HA 0.238 4.358 4.120 -0.000 0.000 0.264 82 V C 0.681 176.714 176.094 -0.101 0.000 1.049 82 V CA -0.359 61.897 62.300 -0.074 0.000 0.932 82 V CB 0.718 32.504 31.823 -0.062 0.000 1.011 82 V HN 0.805 nan 8.190 nan 0.000 0.475 83 N N 3.403 122.036 118.700 -0.112 0.000 3.301 83 N HA 0.172 4.912 4.740 -0.000 0.000 0.289 83 N C -0.095 175.312 175.510 -0.171 0.000 1.343 83 N CA 0.095 53.069 53.050 -0.127 0.000 1.136 83 N CB 1.226 39.649 38.487 -0.107 0.000 1.402 83 N HN 0.623 nan 8.380 nan 0.000 0.516 84 T N -0.868 113.542 114.554 -0.241 0.000 2.856 84 T HA 0.228 4.578 4.350 -0.000 0.000 0.283 84 T C 1.273 175.713 174.700 -0.433 0.000 1.008 84 T CA -0.504 61.383 62.100 -0.355 0.000 0.997 84 T CB 1.050 69.611 68.868 -0.512 0.000 0.992 84 T HN 0.290 nan 8.240 nan 0.000 0.454 85 S N 2.505 117.953 115.700 -0.421 0.000 2.503 85 S HA 0.584 5.054 4.470 -0.000 0.000 0.217 85 S C 0.630 174.805 174.600 -0.709 0.000 0.999 85 S CA 0.272 58.189 58.200 -0.472 0.000 0.914 85 S CB 0.052 63.056 63.200 -0.327 0.000 0.782 85 S HN 1.008 nan 8.310 nan 0.000 0.520 86 A N -0.233 122.175 122.820 -0.686 0.000 2.581 86 A HA 0.732 5.052 4.320 -0.000 0.000 0.290 86 A C -2.157 174.964 177.584 -0.771 0.000 1.119 86 A CA -0.920 50.743 52.037 -0.624 0.000 0.670 86 A CB 0.547 19.383 19.000 -0.274 0.000 1.280 86 A HN 0.346 nan 8.150 nan 0.000 0.425 87 Y N -0.134 120.091 120.300 -0.125 0.000 2.391 87 Y HA 0.570 5.120 4.550 -0.000 0.000 0.341 87 Y C -0.005 175.734 175.900 -0.269 0.000 0.965 87 Y CA -0.758 57.214 58.100 -0.213 0.000 1.067 87 Y CB 1.479 39.755 38.460 -0.307 0.000 1.199 87 Y HN 0.768 nan 8.280 nan 0.000 0.450 88 F N 0.373 120.218 119.950 -0.175 0.000 2.364 88 F HA 0.890 5.417 4.527 -0.000 0.000 0.316 88 F C -1.410 174.123 175.800 -0.445 0.000 1.133 88 F CA -1.598 56.318 58.000 -0.140 0.000 1.051 88 F CB 0.715 39.698 39.000 -0.027 0.000 1.342 88 F HN 0.168 nan 8.300 nan 0.000 0.507 89 F N 0.285 120.354 119.950 0.198 0.000 2.565 89 F HA 0.393 4.920 4.527 0.000 0.000 0.313 89 F C 0.941 176.914 175.800 0.288 0.000 1.091 89 F CA -0.962 57.082 58.000 0.073 0.000 0.915 89 F CB 1.531 40.568 39.000 0.060 0.000 1.208 89 F HN 0.457 nan 8.300 nan 0.000 0.453 90 N N 1.353 120.265 118.700 0.354 0.000 2.142 90 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 90 N C -0.327 175.321 175.510 0.230 0.000 1.023 90 N CA 1.205 54.439 53.050 0.306 0.000 0.852 90 N CB 0.064 38.676 38.487 0.208 0.000 0.998 90 N HN 0.631 nan 8.380 nan 0.000 0.424 91 K N -2.340 118.188 120.400 0.213 0.000 2.568 91 K HA 0.365 4.685 4.320 -0.000 0.000 0.273 91 K C 0.360 177.028 176.600 0.115 0.000 0.951 91 K CA -0.616 55.757 56.287 0.143 0.000 0.854 91 K CB 0.846 33.407 32.500 0.102 0.000 1.424 91 K HN -0.317 nan 8.250 nan 0.000 0.427 92 T N -0.160 114.434 114.554 0.066 0.000 2.649 92 T HA -0.321 4.029 4.350 -0.000 0.000 0.268 92 T C 1.965 176.671 174.700 0.010 0.000 1.036 92 T CA 2.413 64.521 62.100 0.013 0.000 1.157 92 T CB -0.610 68.263 68.868 0.008 0.000 0.861 92 T HN 0.788 nan 8.240 nan 0.000 0.445 93 S N 1.798 117.518 115.700 0.034 0.000 2.380 93 S HA -0.274 4.196 4.470 -0.000 0.000 0.229 93 S C 1.945 176.576 174.600 0.052 0.000 1.043 93 S CA 1.717 59.938 58.200 0.035 0.000 1.038 93 S CB -0.545 62.680 63.200 0.042 0.000 0.872 93 S HN 0.654 nan 8.310 nan 0.000 0.456 94 E N 0.496 120.748 120.200 0.087 0.000 2.047 94 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 94 E C 2.103 178.790 176.600 0.146 0.000 0.987 94 E CA 1.118 57.604 56.400 0.144 0.000 0.799 94 E CB -0.317 29.508 29.700 0.209 0.000 0.752 94 E HN 0.488 nan 8.360 nan 0.000 0.449 95 L N 1.272 122.486 121.223 -0.014 0.000 2.079 95 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 95 L C 1.947 178.758 176.870 -0.099 0.000 1.081 95 L CA 1.545 56.157 54.840 -0.380 0.000 0.752 95 L CB -0.304 41.376 42.059 -0.632 0.000 0.896 95 L HN 0.130 nan 8.230 nan 0.000 0.433 96 I N -0.575 119.970 120.570 -0.042 0.000 2.202 96 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 96 I C 2.118 178.242 176.117 0.011 0.000 1.091 96 I CA 1.386 62.674 61.300 -0.020 0.000 1.368 96 I CB -0.431 37.560 38.000 -0.014 0.000 1.058 96 I HN 0.266 nan 8.210 nan 0.000 0.410 97 D N 0.574 121.005 120.400 0.053 0.000 2.106 97 D HA -0.266 4.374 4.640 -0.000 0.000 0.191 97 D C 1.894 178.247 176.300 0.089 0.000 0.997 97 D CA 1.500 55.540 54.000 0.067 0.000 0.834 97 D CB -0.473 40.383 40.800 0.094 0.000 0.956 97 D HN 0.285 nan 8.370 nan 0.000 0.448 98 F N 1.791 121.762 119.950 0.035 0.000 2.069 98 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 98 F C 1.951 177.764 175.800 0.021 0.000 1.113 98 F CA 1.424 59.460 58.000 0.060 0.000 1.214 98 F CB -0.083 39.032 39.000 0.191 0.000 0.978 98 F HN -0.228 nan 8.300 nan 0.000 0.474 99 K N 0.570 120.820 120.400 -0.249 0.000 2.211 99 K HA -0.139 4.181 4.320 -0.000 0.000 0.204 99 K C 1.567 178.005 176.600 -0.270 0.000 1.047 99 K CA 1.311 57.384 56.287 -0.357 0.000 0.935 99 K CB -0.430 31.995 32.500 -0.125 0.000 0.728 99 K HN 0.510 nan 8.250 nan 0.000 0.452 100 E N 0.698 120.800 120.200 -0.165 0.000 2.437 100 E HA -0.014 4.336 4.350 -0.000 0.000 0.189 100 E C -0.487 176.041 176.600 -0.120 0.000 1.054 100 E CA -0.098 56.234 56.400 -0.115 0.000 0.874 100 E CB 0.235 29.899 29.700 -0.060 0.000 1.011 100 E HN -0.043 nan 8.360 nan 0.000 0.474 101 K N 0.309 120.596 120.400 -0.188 0.000 3.244 101 K HA -0.204 4.116 4.320 -0.000 0.000 0.270 101 K C 0.510 177.075 176.600 -0.058 0.000 1.016 101 K CA 0.349 56.547 56.287 -0.149 0.000 0.754 101 K CB -1.197 31.225 32.500 -0.131 0.000 1.326 101 K HN 0.119 nan 8.250 nan 0.000 0.465 102 R N -0.950 119.541 120.500 -0.015 0.000 2.469 102 R HA 0.204 4.544 4.340 -0.000 0.000 0.250 102 R C 0.623 176.956 176.300 0.056 0.000 0.909 102 R CA -0.169 55.941 56.100 0.017 0.000 1.050 102 R CB 0.762 31.073 30.300 0.018 0.000 1.256 102 R HN 0.207 nan 8.270 nan 0.000 0.550 103 R N -0.157 120.411 120.500 0.114 0.000 2.888 103 R HA 0.629 4.969 4.340 -0.000 0.000 0.264 103 R C -1.783 174.643 176.300 0.211 0.000 1.045 103 R CA -0.530 55.661 56.100 0.153 0.000 0.962 103 R CB 2.019 32.441 30.300 0.204 0.000 1.210 103 R HN 0.020 nan 8.270 nan 0.000 0.479 104 A N 1.087 123.970 122.820 0.105 0.000 2.318 104 A HA 0.682 5.002 4.320 -0.000 0.000 0.324 104 A C -1.049 176.440 177.584 -0.158 0.000 1.170 104 A CA -0.359 51.688 52.037 0.017 0.000 0.810 104 A CB 1.565 20.518 19.000 -0.078 0.000 1.198 104 A HN 0.549 nan 8.150 nan 0.000 0.484 105 S N 0.549 116.067 115.700 -0.303 0.000 2.586 105 S HA 0.474 4.944 4.470 -0.000 0.000 0.277 105 S C -0.489 173.725 174.600 -0.642 0.000 1.131 105 S CA -0.513 57.303 58.200 -0.640 0.000 0.848 105 S CB 0.241 62.919 63.200 -0.870 0.000 1.091 105 S HN 0.558 nan 8.310 nan 0.000 0.453 106 F N 1.834 121.450 119.950 -0.557 0.000 2.615 106 F HA 0.297 4.824 4.527 -0.000 0.000 0.297 106 F C 1.975 177.735 175.800 -0.067 0.000 1.124 106 F CA 0.838 58.632 58.000 -0.343 0.000 1.451 106 F CB 0.005 38.582 39.000 -0.705 0.000 1.103 106 F HN 0.920 nan 8.300 nan 0.000 0.569 107 E N -0.755 119.420 120.200 -0.043 0.000 4.234 107 E HA -0.391 3.959 4.350 -0.000 0.000 0.187 107 E C -0.324 176.541 176.600 0.442 0.000 1.237 107 E CA 1.680 58.224 56.400 0.240 0.000 2.362 107 E CB -1.193 28.845 29.700 0.562 0.000 1.813 107 E HN 0.359 nan 8.360 nan 0.000 0.402 108 Y N -0.469 119.932 120.300 0.168 0.000 2.562 108 Y HA 0.538 5.088 4.550 -0.000 0.000 0.343 108 Y C 1.031 176.964 175.900 0.056 0.000 1.025 108 Y CA 0.243 58.274 58.100 -0.116 0.000 1.082 108 Y CB 1.941 39.895 38.460 -0.844 0.000 1.264 108 Y HN 0.172 nan 8.280 nan 0.000 0.478 109 G N 2.229 110.781 108.800 -0.413 0.000 2.448 109 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 109 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 109 G C 1.419 176.311 174.900 -0.014 0.000 1.127 109 G CA 0.568 45.565 45.100 -0.173 0.000 0.766 109 G HN 0.630 nan 8.290 nan 0.000 0.552 110 R N -0.880 119.636 120.500 0.028 0.000 2.236 110 R HA 0.033 4.373 4.340 -0.000 0.000 0.208 110 R C 0.875 177.386 176.300 0.352 0.000 1.036 110 R CA 0.361 56.564 56.100 0.173 0.000 1.001 110 R CB -0.021 30.398 30.300 0.197 0.000 0.896 110 R HN 0.429 nan 8.270 nan 0.000 0.464 111 Y N -0.712 119.698 120.300 0.182 0.000 2.493 111 Y HA 0.420 4.970 4.550 -0.000 0.000 0.275 111 Y C 0.912 177.042 175.900 0.383 0.000 1.183 111 Y CA -0.115 57.998 58.100 0.021 0.000 1.258 111 Y CB 0.403 38.770 38.460 -0.155 0.000 1.108 111 Y HN 0.168 nan 8.280 nan 0.000 0.521 112 G N 0.342 109.426 108.800 0.474 0.000 2.361 112 G HA2 0.131 4.091 3.960 -0.000 0.000 0.331 112 G HA3 0.131 4.091 3.960 -0.000 0.000 0.331 112 G C -1.818 173.059 174.900 -0.039 0.000 1.324 112 G CA -0.976 44.380 45.100 0.426 0.000 0.984 112 G HN 0.140 nan 8.290 nan 0.000 0.586 113 N N 0.117 118.599 118.700 -0.363 0.000 2.635 113 N HA 0.350 5.090 4.740 -0.000 0.000 0.260 113 N C -2.103 173.092 175.510 -0.525 0.000 1.078 113 N CA -0.829 51.833 53.050 -0.648 0.000 1.012 113 N CB 2.773 41.148 38.487 -0.187 0.000 1.677 113 N HN 0.187 nan 8.380 nan 0.000 0.514 114 P HA -0.132 nan 4.420 nan 0.000 0.216 114 P C 1.281 178.576 177.300 -0.008 0.000 1.153 114 P CA 1.633 64.674 63.100 -0.097 0.000 0.858 114 P CB 0.190 31.865 31.700 -0.043 0.000 0.789 115 T N -1.004 113.528 114.554 -0.037 0.000 2.833 115 T HA -0.073 4.277 4.350 -0.000 0.000 0.269 115 T C 1.725 176.440 174.700 0.025 0.000 1.054 115 T CA 1.916 64.026 62.100 0.018 0.000 1.135 115 T CB -0.666 68.214 68.868 0.020 0.000 0.869 115 T HN 0.186 nan 8.240 nan 0.000 0.466 116 T N 1.734 116.291 114.554 0.005 0.000 2.770 116 T HA -0.069 4.281 4.350 -0.000 0.000 0.258 116 T C 2.159 176.890 174.700 0.052 0.000 1.039 116 T CA 1.435 63.551 62.100 0.027 0.000 1.143 116 T CB -0.582 68.306 68.868 0.032 0.000 0.866 116 T HN 0.429 nan 8.240 nan 0.000 0.428 117 V N 1.121 121.093 119.914 0.097 0.000 2.439 117 V HA -0.180 3.940 4.120 -0.000 0.000 0.253 117 V C 2.305 178.444 176.094 0.074 0.000 1.074 117 V CA 1.510 63.884 62.300 0.123 0.000 1.076 117 V CB -1.645 30.302 31.823 0.207 0.000 0.664 117 V HN 0.313 nan 8.190 nan 0.000 0.461 118 V N 0.420 120.369 119.914 0.059 0.000 2.214 118 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 118 V C 2.555 178.644 176.094 -0.007 0.000 1.047 118 V CA 2.473 64.791 62.300 0.030 0.000 0.998 118 V CB -0.973 30.866 31.823 0.026 0.000 0.633 118 V HN 0.600 nan 8.190 nan 0.000 0.446 119 L N 0.130 121.343 121.223 -0.017 0.000 2.089 119 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 119 L C 2.305 179.155 176.870 -0.034 0.000 1.079 119 L CA 2.104 56.918 54.840 -0.043 0.000 0.758 119 L CB -0.825 41.210 42.059 -0.040 0.000 0.891 119 L HN 0.429 nan 8.230 nan 0.000 0.433 120 E N -0.565 119.632 120.200 -0.005 0.000 2.017 120 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 120 E C 2.068 178.664 176.600 -0.006 0.000 0.997 120 E CA 1.686 58.087 56.400 0.002 0.000 0.804 120 E CB -0.126 29.593 29.700 0.033 0.000 0.757 120 E HN 0.636 nan 8.360 nan 0.000 0.448 121 E N 0.532 120.735 120.200 0.004 0.000 2.110 121 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 121 E C 2.078 178.641 176.600 -0.062 0.000 0.988 121 E CA 0.777 57.178 56.400 0.001 0.000 0.804 121 E CB -0.042 29.681 29.700 0.039 0.000 0.745 121 E HN 0.113 nan 8.360 nan 0.000 0.458 122 K N 0.979 121.321 120.400 -0.097 0.000 1.987 122 K HA -0.183 4.137 4.320 -0.000 0.000 0.216 122 K C 2.195 178.717 176.600 -0.130 0.000 1.051 122 K CA 1.423 57.614 56.287 -0.159 0.000 0.942 122 K CB -0.191 32.224 32.500 -0.142 0.000 0.722 122 K HN 0.040 nan 8.250 nan 0.000 0.444 123 I N 0.700 121.214 120.570 -0.093 0.000 2.151 123 I HA -0.343 3.827 4.170 -0.000 0.000 0.243 123 I C 2.371 178.455 176.117 -0.055 0.000 1.080 123 I CA 1.192 62.444 61.300 -0.080 0.000 1.339 123 I CB -0.305 37.657 38.000 -0.063 0.000 1.039 123 I HN 0.221 nan 8.210 nan 0.000 0.409 124 S N 0.581 116.259 115.700 -0.035 0.000 2.359 124 S HA -0.274 4.196 4.470 -0.000 0.000 0.223 124 S C 2.246 176.836 174.600 -0.017 0.000 1.039 124 S CA 1.638 59.831 58.200 -0.011 0.000 1.042 124 S CB -0.454 62.749 63.200 0.005 0.000 0.915 124 S HN 0.585 nan 8.310 nan 0.000 0.439 125 A N 1.437 124.233 122.820 -0.041 0.000 1.865 125 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 125 A C 2.154 179.707 177.584 -0.052 0.000 1.191 125 A CA 1.356 53.368 52.037 -0.043 0.000 0.623 125 A CB -0.887 18.029 19.000 -0.141 0.000 0.826 125 A HN 0.446 nan 8.150 nan 0.000 0.444 126 L N -0.618 120.557 121.223 -0.080 0.000 1.971 126 L HA -0.190 4.150 4.340 -0.000 0.000 0.215 126 L C 2.506 179.352 176.870 -0.041 0.000 1.072 126 L CA 1.778 56.573 54.840 -0.074 0.000 0.758 126 L CB -0.645 41.355 42.059 -0.098 0.000 0.889 126 L HN 0.420 nan 8.230 nan 0.000 0.433 127 E N 0.014 120.200 120.200 -0.023 0.000 2.478 127 E HA -0.051 4.299 4.350 -0.000 0.000 0.198 127 E C 1.100 177.707 176.600 0.011 0.000 1.046 127 E CA 0.717 57.125 56.400 0.013 0.000 0.870 127 E CB -0.207 29.523 29.700 0.050 0.000 0.818 127 E HN 0.575 nan 8.360 nan 0.000 0.527 128 G N 1.400 110.200 108.800 0.001 0.000 2.350 128 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.298 128 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.298 128 G C 0.258 175.165 174.900 0.013 0.000 1.037 128 G CA 0.491 45.594 45.100 0.006 0.000 1.074 128 G HN 0.479 nan 8.290 nan 0.000 0.511 129 A N -1.051 121.778 122.820 0.015 0.000 2.284 129 A HA 0.894 5.214 4.320 -0.000 0.000 0.317 129 A C 1.001 178.595 177.584 0.017 0.000 1.120 129 A CA 0.491 52.538 52.037 0.018 0.000 0.900 129 A CB 0.880 19.893 19.000 0.022 0.000 1.319 129 A HN 0.340 nan 8.150 nan 0.000 0.494 130 E N -0.859 119.350 120.200 0.015 0.000 2.122 130 E HA 0.087 4.437 4.350 -0.000 0.000 0.190 130 E C 0.313 176.922 176.600 0.015 0.000 0.977 130 E CA 1.034 57.443 56.400 0.013 0.000 0.820 130 E CB 0.183 29.888 29.700 0.009 0.000 0.770 130 E HN 0.633 nan 8.360 nan 0.000 0.462 131 S N -1.267 114.441 115.700 0.014 0.000 2.552 131 S HA 0.360 4.830 4.470 -0.000 0.000 0.272 131 S C -1.132 173.473 174.600 0.009 0.000 1.150 131 S CA -0.879 57.329 58.200 0.013 0.000 0.849 131 S CB 1.913 65.119 63.200 0.010 0.000 1.113 131 S HN -0.047 nan 8.310 nan 0.000 0.458 132 T N 2.683 117.241 114.554 0.006 0.000 2.906 132 T HA 0.721 5.071 4.350 -0.000 0.000 0.295 132 T C -1.363 173.329 174.700 -0.014 0.000 1.061 132 T CA -0.499 61.601 62.100 -0.001 0.000 1.000 132 T CB 1.420 70.289 68.868 0.001 0.000 1.103 132 T HN 0.793 nan 8.240 nan 0.000 0.486 133 L N 2.226 123.428 121.223 -0.037 0.000 2.354 133 L HA 0.824 5.164 4.340 -0.000 0.000 0.269 133 L C -1.923 174.890 176.870 -0.094 0.000 1.005 133 L CA -0.734 54.059 54.840 -0.078 0.000 0.819 133 L CB 1.487 43.469 42.059 -0.128 0.000 1.311 133 L HN 0.597 nan 8.230 nan 0.000 0.423 134 L N 4.535 125.688 121.223 -0.116 0.000 2.376 134 L HA 0.538 4.878 4.340 -0.000 0.000 0.275 134 L C -0.299 176.486 176.870 -0.142 0.000 0.987 134 L CA -0.128 54.654 54.840 -0.095 0.000 0.828 134 L CB 1.828 43.865 42.059 -0.037 0.000 1.249 134 L HN 0.734 nan 8.230 nan 0.000 0.409 135 M N 1.226 120.752 119.600 -0.123 0.000 2.513 135 M HA 0.494 4.974 4.480 -0.000 0.000 0.250 135 M C 1.133 177.433 176.300 0.001 0.000 1.145 135 M CA 0.188 55.445 55.300 -0.070 0.000 0.948 135 M CB 0.941 33.499 32.600 -0.071 0.000 1.405 135 M HN 0.563 nan 8.290 nan 0.000 0.546 136 A N -0.539 122.301 122.820 0.034 0.000 2.178 136 A HA 0.387 4.707 4.320 -0.000 0.000 0.211 136 A C 0.317 177.890 177.584 -0.019 0.000 1.157 136 A CA 0.965 53.013 52.037 0.018 0.000 0.780 136 A CB -0.303 18.717 19.000 0.034 0.000 0.828 136 A HN 0.750 nan 8.150 nan 0.000 0.476 137 S N -4.036 111.642 115.700 -0.036 0.000 2.614 137 S HA 0.429 4.899 4.470 -0.000 0.000 0.280 137 S C 0.898 175.448 174.600 -0.084 0.000 1.111 137 S CA 0.329 58.490 58.200 -0.065 0.000 0.847 137 S CB 0.395 63.558 63.200 -0.061 0.000 1.079 137 S HN 0.957 nan 8.310 nan 0.000 0.452 138 G N 2.064 110.798 108.800 -0.110 0.000 2.529 138 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 138 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 138 G C 1.349 176.171 174.900 -0.130 0.000 1.177 138 G CA 1.595 46.620 45.100 -0.125 0.000 0.773 138 G HN 0.633 nan 8.290 nan 0.000 0.573 139 M N 0.274 119.798 119.600 -0.128 0.000 2.088 139 M HA -0.127 4.353 4.480 -0.000 0.000 0.256 139 M C 2.718 178.913 176.300 -0.175 0.000 1.071 139 M CA 0.990 56.213 55.300 -0.128 0.000 1.097 139 M CB -1.651 30.904 32.600 -0.075 0.000 1.315 139 M HN 0.396 nan 8.290 nan 0.000 0.406 140 C N -0.173 119.052 119.300 -0.125 0.000 2.388 140 C HA -0.197 4.263 4.460 -0.000 0.000 0.277 140 C C 2.827 177.738 174.990 -0.132 0.000 1.210 140 C CA 1.496 60.449 59.018 -0.109 0.000 1.743 140 C CB -1.417 26.300 27.740 -0.038 0.000 2.047 140 C HN 0.652 nan 8.230 nan 0.000 0.458 141 A N 1.042 123.794 122.820 -0.115 0.000 1.859 141 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 141 A C 2.335 179.827 177.584 -0.153 0.000 1.242 141 A CA 3.817 55.785 52.037 -0.116 0.000 0.661 141 A CB -1.540 17.405 19.000 -0.092 0.000 0.842 141 A HN 0.883 nan 8.150 nan 0.000 0.455 142 S N -1.046 114.550 115.700 -0.173 0.000 2.369 142 S HA -0.260 4.210 4.470 -0.000 0.000 0.225 142 S C 1.947 176.322 174.600 -0.374 0.000 1.043 142 S CA 2.161 60.204 58.200 -0.261 0.000 1.074 142 S CB -1.553 61.507 63.200 -0.232 0.000 0.962 142 S HN 0.617 nan 8.310 nan 0.000 0.433 143 T N 2.219 116.478 114.554 -0.493 0.000 2.592 143 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 143 T C 1.869 176.327 174.700 -0.403 0.000 1.060 143 T CA 1.966 63.562 62.100 -0.839 0.000 1.167 143 T CB -0.772 67.615 68.868 -0.802 0.000 0.863 143 T HN 0.283 nan 8.240 nan 0.000 0.431 144 V N 2.284 122.068 119.914 -0.217 0.000 2.220 144 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 144 V C 2.521 178.579 176.094 -0.060 0.000 1.049 144 V CA 2.344 64.600 62.300 -0.075 0.000 1.003 144 V CB -0.769 31.041 31.823 -0.022 0.000 0.634 144 V HN 0.559 nan 8.190 nan 0.000 0.444 145 M N -0.633 118.912 119.600 -0.092 0.000 2.128 145 M HA -0.294 4.186 4.480 -0.000 0.000 0.253 145 M C 2.095 178.353 176.300 -0.069 0.000 1.079 145 M CA 2.218 57.471 55.300 -0.079 0.000 1.082 145 M CB -0.506 32.032 32.600 -0.103 0.000 1.335 145 M HN 0.327 nan 8.290 nan 0.000 0.401 146 L N 0.180 121.348 121.223 -0.092 0.000 1.948 146 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 146 L C 2.445 179.340 176.870 0.042 0.000 1.074 146 L CA 1.385 56.209 54.840 -0.028 0.000 0.753 146 L CB -0.811 41.290 42.059 0.069 0.000 0.888 146 L HN 0.339 nan 8.230 nan 0.000 0.432 147 L N -0.311 120.976 121.223 0.106 0.000 2.263 147 L HA -0.216 4.124 4.340 -0.000 0.000 0.216 147 L C 2.627 179.527 176.870 0.049 0.000 1.111 147 L CA 1.169 56.066 54.840 0.095 0.000 0.773 147 L CB -0.933 41.206 42.059 0.133 0.000 0.906 147 L HN 0.267 nan 8.230 nan 0.000 0.439 148 A N 0.018 122.856 122.820 0.030 0.000 1.874 148 A HA 0.023 4.343 4.320 -0.000 0.000 0.214 148 A C 2.188 179.781 177.584 0.016 0.000 1.189 148 A CA 1.251 53.299 52.037 0.019 0.000 0.615 148 A CB -0.401 18.604 19.000 0.007 0.000 0.830 148 A HN 0.363 nan 8.150 nan 0.000 0.443 149 L N -0.602 120.628 121.223 0.011 0.000 2.221 149 L HA 0.111 4.451 4.340 -0.000 0.000 0.202 149 L C 0.370 177.253 176.870 0.022 0.000 1.074 149 L CA -0.030 54.820 54.840 0.016 0.000 0.795 149 L CB -0.400 41.668 42.059 0.015 0.000 0.960 149 L HN 0.011 nan 8.230 nan 0.000 0.458 150 V N 2.481 122.407 119.914 0.020 0.000 2.446 150 V HA 0.103 4.223 4.120 -0.000 0.000 0.276 150 V C -1.825 174.285 176.094 0.026 0.000 1.030 150 V CA -1.101 61.214 62.300 0.025 0.000 1.033 150 V CB -0.029 31.804 31.823 0.017 0.000 0.993 150 V HN 0.062 nan 8.190 nan 0.000 0.477 151 P HA 0.352 nan 4.420 nan 0.000 0.275 151 P C -0.416 176.898 177.300 0.024 0.000 1.266 151 P CA -0.504 62.612 63.100 0.026 0.000 0.793 151 P CB 0.556 32.273 31.700 0.028 0.000 1.074 152 A N 0.093 122.925 122.820 0.020 0.000 2.462 152 A HA 0.453 4.773 4.320 -0.000 0.000 0.243 152 A C 1.439 179.036 177.584 0.021 0.000 1.076 152 A CA 0.493 52.540 52.037 0.015 0.000 0.773 152 A CB -1.471 17.536 19.000 0.011 0.000 1.010 152 A HN 0.862 nan 8.150 nan 0.000 0.493 153 G N 1.376 110.189 108.800 0.021 0.000 2.196 153 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.268 153 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.268 153 G C 0.984 175.914 174.900 0.050 0.000 0.975 153 G CA 0.997 46.114 45.100 0.029 0.000 0.648 153 G HN 1.895 nan 8.290 nan 0.000 0.538 154 G N -1.096 107.738 108.800 0.056 0.000 2.683 154 G HA2 0.483 4.443 3.960 -0.000 0.000 0.260 154 G HA3 0.483 4.443 3.960 -0.000 0.000 0.260 154 G C -0.328 174.661 174.900 0.148 0.000 1.238 154 G CA 0.320 45.471 45.100 0.085 0.000 0.934 154 G HN 0.756 nan 8.290 nan 0.000 0.534 155 H N -1.018 118.071 119.070 0.032 0.000 2.637 155 H HA 0.643 5.199 4.556 -0.000 0.000 0.363 155 H C -0.596 174.769 175.328 0.062 0.000 1.131 155 H CA -0.978 55.095 56.048 0.042 0.000 1.183 155 H CB 1.604 31.391 29.762 0.042 0.000 1.637 155 H HN 0.485 nan 8.280 nan 0.000 0.531 156 I N 3.737 124.060 120.570 -0.411 0.000 2.769 156 I HA 0.600 4.770 4.170 -0.000 0.000 0.298 156 I C -1.746 174.216 176.117 -0.258 0.000 1.128 156 I CA -0.866 60.314 61.300 -0.201 0.000 1.031 156 I CB 2.104 40.065 38.000 -0.066 0.000 1.235 156 I HN 0.379 nan 8.210 nan 0.000 0.423 157 V N 4.610 124.538 119.914 0.024 0.000 2.628 157 V HA 0.728 4.848 4.120 -0.000 0.000 0.306 157 V C -0.047 176.243 176.094 0.325 0.000 1.045 157 V CA -0.320 62.087 62.300 0.179 0.000 0.905 157 V CB 1.754 33.748 31.823 0.285 0.000 0.997 157 V HN 0.910 nan 8.190 nan 0.000 0.436 158 T N 1.413 116.128 114.554 0.268 0.000 2.889 158 T HA 0.525 4.875 4.350 -0.000 0.000 0.315 158 T C -0.226 174.603 174.700 0.215 0.000 1.291 158 T CA 0.060 62.266 62.100 0.177 0.000 1.028 158 T CB 1.924 70.896 68.868 0.173 0.000 1.235 158 T HN 0.991 nan 8.240 nan 0.000 0.491 159 T N 0.710 115.353 114.554 0.147 0.000 2.860 159 T HA 0.283 4.633 4.350 -0.000 0.000 0.299 159 T C 1.907 176.683 174.700 0.127 0.000 1.045 159 T CA 0.368 62.562 62.100 0.156 0.000 1.071 159 T CB 0.644 69.583 68.868 0.118 0.000 0.985 159 T HN 0.964 nan 8.240 nan 0.000 0.537 160 T N -0.923 113.711 114.554 0.135 0.000 2.674 160 T HA -0.085 4.265 4.350 -0.000 0.000 0.265 160 T C 0.456 175.228 174.700 0.120 0.000 1.039 160 T CA 0.946 63.130 62.100 0.141 0.000 1.150 160 T CB -0.865 68.099 68.868 0.160 0.000 0.864 160 T HN 0.631 nan 8.240 nan 0.000 0.427 161 D N 1.329 121.805 120.400 0.127 0.000 2.363 161 D HA 0.431 5.071 4.640 -0.000 0.000 0.263 161 D C -0.598 175.754 176.300 0.087 0.000 1.258 161 D CA -0.012 54.059 54.000 0.118 0.000 0.907 161 D CB 0.202 41.095 40.800 0.155 0.000 1.107 161 D HN 0.405 nan 8.370 nan 0.000 0.495 162 C N 2.874 122.218 119.300 0.074 0.000 3.154 162 C HA 0.379 4.839 4.460 -0.000 0.000 0.312 162 C C -1.023 174.061 174.990 0.156 0.000 1.349 162 C CA -0.924 58.163 59.018 0.116 0.000 1.518 162 C CB 1.087 28.895 27.740 0.113 0.000 1.934 162 C HN 0.586 nan 8.230 nan 0.000 0.462 163 Y N 2.590 122.938 120.300 0.081 0.000 2.480 163 Y HA 0.328 4.878 4.550 -0.000 0.000 0.341 163 Y C 1.480 177.399 175.900 0.032 0.000 1.031 163 Y CA 0.283 58.427 58.100 0.074 0.000 1.295 163 Y CB 0.317 38.826 38.460 0.082 0.000 1.162 163 Y HN 0.767 nan 8.280 nan 0.000 0.523 164 R N 3.552 123.830 120.500 -0.370 0.000 2.261 164 R HA -0.344 3.996 4.340 -0.000 0.000 0.241 164 R C 1.740 177.904 176.300 -0.227 0.000 1.113 164 R CA 2.744 58.623 56.100 -0.368 0.000 0.908 164 R CB -0.306 29.642 30.300 -0.587 0.000 0.938 164 R HN 0.716 nan 8.270 nan 0.000 0.427 165 K N -0.900 119.343 120.400 -0.263 0.000 2.001 165 K HA -0.078 4.242 4.320 -0.000 0.000 0.214 165 K C 2.185 178.850 176.600 0.109 0.000 1.050 165 K CA 2.407 58.680 56.287 -0.024 0.000 0.934 165 K CB -0.984 31.563 32.500 0.077 0.000 0.718 165 K HN 0.379 nan 8.250 nan 0.000 0.443 166 T N 0.503 115.190 114.554 0.222 0.000 2.714 166 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 166 T C 1.898 176.719 174.700 0.202 0.000 1.036 166 T CA 1.835 64.066 62.100 0.219 0.000 1.148 166 T CB -0.218 68.830 68.868 0.300 0.000 0.856 166 T HN 0.215 nan 8.240 nan 0.000 0.462 167 R N 0.363 120.943 120.500 0.134 0.000 2.088 167 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 167 R C 2.392 178.746 176.300 0.090 0.000 1.136 167 R CA 1.587 57.740 56.100 0.089 0.000 0.926 167 R CB -0.553 29.747 30.300 -0.001 0.000 0.837 167 R HN 0.381 nan 8.270 nan 0.000 0.429 168 I N 0.003 120.612 120.570 0.065 0.000 2.113 168 I HA -0.371 3.799 4.170 -0.000 0.000 0.242 168 I C 2.202 178.375 176.117 0.093 0.000 1.057 168 I CA 1.747 63.085 61.300 0.062 0.000 1.314 168 I CB -0.518 37.509 38.000 0.045 0.000 1.022 168 I HN 0.220 nan 8.210 nan 0.000 0.408 169 F N 1.626 121.574 119.950 -0.002 0.000 2.115 169 F HA -0.278 4.249 4.527 -0.000 0.000 0.300 169 F C 2.272 178.065 175.800 -0.012 0.000 1.092 169 F CA 1.871 59.865 58.000 -0.009 0.000 1.245 169 F CB -0.298 38.691 39.000 -0.018 0.000 0.995 169 F HN -0.055 nan 8.300 nan 0.000 0.481 170 I N -0.260 120.327 120.570 0.028 0.000 2.353 170 I HA -0.198 3.971 4.170 -0.000 0.000 0.248 170 I C 2.005 178.073 176.117 -0.082 0.000 1.119 170 I CA 1.349 62.607 61.300 -0.069 0.000 1.417 170 I CB -0.556 37.479 38.000 0.059 0.000 1.078 170 I HN 0.165 nan 8.210 nan 0.000 0.421 171 E N -0.028 120.156 120.200 -0.027 0.000 2.478 171 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 171 E C 1.662 178.240 176.600 -0.037 0.000 1.045 171 E CA 1.285 57.678 56.400 -0.011 0.000 0.868 171 E CB 0.260 29.978 29.700 0.030 0.000 0.885 171 E HN 0.590 nan 8.360 nan 0.000 0.505 172 T N -3.048 111.458 114.554 -0.082 0.000 3.010 172 T HA 0.125 4.475 4.350 -0.000 0.000 0.253 172 T C 1.523 176.140 174.700 -0.137 0.000 0.939 172 T CA -0.289 61.764 62.100 -0.078 0.000 0.910 172 T CB 0.188 69.034 68.868 -0.036 0.000 1.226 172 T HN -0.102 nan 8.240 nan 0.000 0.508 173 I N 1.613 122.017 120.570 -0.277 0.000 2.681 173 I HA 0.327 4.497 4.170 -0.000 0.000 0.247 173 I C 2.464 178.356 176.117 -0.375 0.000 1.091 173 I CA 0.338 61.421 61.300 -0.361 0.000 1.442 173 I CB -1.395 36.237 38.000 -0.614 0.000 1.219 173 I HN 0.190 nan 8.210 nan 0.000 0.451 174 L N 1.899 122.807 121.223 -0.525 0.000 2.051 174 L HA -0.174 4.166 4.340 -0.000 0.000 0.214 174 L C -0.188 176.585 176.870 -0.162 0.000 1.076 174 L CA 1.815 56.459 54.840 -0.326 0.000 0.758 174 L CB -2.260 39.629 42.059 -0.284 0.000 0.890 174 L HN 0.195 nan 8.230 nan 0.000 0.433 175 P HA -0.209 nan 4.420 nan 0.000 0.217 175 P C 1.304 178.570 177.300 -0.057 0.000 1.148 175 P CA 1.510 64.570 63.100 -0.066 0.000 0.828 175 P CB -0.062 31.607 31.700 -0.052 0.000 0.783 176 K N -0.439 119.916 120.400 -0.076 0.000 2.103 176 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 176 K C 1.921 178.497 176.600 -0.040 0.000 1.048 176 K CA 1.375 57.630 56.287 -0.053 0.000 0.930 176 K CB -0.326 32.139 32.500 -0.060 0.000 0.716 176 K HN 0.221 nan 8.250 nan 0.000 0.444 177 M N -0.124 119.446 119.600 -0.050 0.000 2.581 177 M HA 0.125 4.605 4.480 -0.000 0.000 0.224 177 M C 0.725 177.015 176.300 -0.017 0.000 1.171 177 M CA 0.534 55.816 55.300 -0.029 0.000 0.993 177 M CB 0.283 32.864 32.600 -0.031 0.000 1.685 177 M HN 0.336 nan 8.290 nan 0.000 0.479 178 G N 2.267 111.056 108.800 -0.017 0.000 2.203 178 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.263 178 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.263 178 G C 0.032 174.939 174.900 0.011 0.000 1.012 178 G CA -0.017 45.082 45.100 -0.002 0.000 0.749 178 G HN 0.557 nan 8.290 nan 0.000 0.512 179 I N 1.581 122.151 120.570 -0.001 0.000 2.322 179 I HA 0.333 4.503 4.170 -0.000 0.000 0.292 179 I C 1.000 177.143 176.117 0.042 0.000 1.060 179 I CA 0.016 61.328 61.300 0.019 0.000 1.309 179 I CB 1.307 39.300 38.000 -0.013 0.000 1.415 179 I HN 0.161 nan 8.210 nan 0.000 0.492 180 T N 5.356 119.985 114.554 0.126 0.000 2.928 180 T HA 0.811 5.161 4.350 -0.000 0.000 0.284 180 T C -0.400 174.444 174.700 0.239 0.000 1.008 180 T CA -0.402 61.818 62.100 0.201 0.000 1.057 180 T CB 1.175 70.181 68.868 0.230 0.000 1.018 180 T HN 0.696 nan 8.240 nan 0.000 0.493 181 A N 2.355 125.259 122.820 0.141 0.000 2.566 181 A HA 0.751 5.071 4.320 -0.000 0.000 0.292 181 A C -0.511 177.120 177.584 0.078 0.000 1.112 181 A CA -0.800 51.167 52.037 -0.116 0.000 0.707 181 A CB 1.794 20.756 19.000 -0.063 0.000 1.302 181 A HN 0.782 nan 8.150 nan 0.000 0.409 182 T N 0.972 115.516 114.554 -0.016 0.000 2.824 182 T HA 0.546 4.896 4.350 -0.000 0.000 0.282 182 T C -0.744 174.024 174.700 0.114 0.000 0.993 182 T CA -0.317 61.861 62.100 0.131 0.000 0.967 182 T CB 1.273 70.273 68.868 0.220 0.000 0.960 182 T HN 0.589 nan 8.240 nan 0.000 0.441 183 V N 5.591 125.578 119.914 0.122 0.000 2.394 183 V HA 0.631 4.751 4.120 -0.000 0.000 0.282 183 V C 0.207 176.377 176.094 0.125 0.000 1.031 183 V CA -0.735 61.644 62.300 0.131 0.000 0.881 183 V CB 0.523 32.425 31.823 0.131 0.000 0.982 183 V HN 0.848 nan 8.190 nan 0.000 0.451 184 I N 0.264 120.916 120.570 0.138 0.000 3.042 184 I HA 0.646 4.816 4.170 -0.000 0.000 0.310 184 I C -0.464 175.725 176.117 0.120 0.000 1.117 184 I CA -0.822 60.546 61.300 0.113 0.000 1.003 184 I CB 2.252 40.307 38.000 0.091 0.000 1.228 184 I HN 0.524 nan 8.210 nan 0.000 0.443 185 D N 3.504 123.960 120.400 0.093 0.000 2.382 185 D HA 0.199 4.839 4.640 -0.000 0.000 0.245 185 D C -1.814 174.547 176.300 0.103 0.000 1.120 185 D CA -1.392 52.663 54.000 0.092 0.000 0.890 185 D CB 1.994 42.834 40.800 0.066 0.000 1.201 185 D HN 0.349 nan 8.370 nan 0.000 0.433 186 P HA -0.136 nan 4.420 nan 0.000 0.217 186 P C 0.618 177.979 177.300 0.102 0.000 1.148 186 P CA 1.383 64.560 63.100 0.128 0.000 0.828 186 P CB 0.219 31.992 31.700 0.122 0.000 0.783 187 A N -0.812 122.059 122.820 0.084 0.000 1.911 187 A HA -0.052 4.268 4.320 -0.000 0.000 0.212 187 A C 1.392 179.005 177.584 0.049 0.000 1.189 187 A CA 0.442 52.522 52.037 0.072 0.000 0.639 187 A CB -1.229 17.820 19.000 0.081 0.000 0.839 187 A HN 0.051 nan 8.150 nan 0.000 0.449 188 D N 1.194 121.620 120.400 0.043 0.000 2.552 188 D HA 0.038 4.678 4.640 -0.000 0.000 0.274 188 D C 1.069 177.368 176.300 -0.002 0.000 1.406 188 D CA 0.235 54.250 54.000 0.025 0.000 1.311 188 D CB 0.091 40.908 40.800 0.029 0.000 1.146 188 D HN 0.074 nan 8.370 nan 0.000 0.541 189 V N 3.410 123.320 119.914 -0.008 0.000 2.626 189 V HA -0.132 3.988 4.120 -0.000 0.000 0.252 189 V C 2.490 178.559 176.094 -0.042 0.000 1.067 189 V CA 1.743 64.019 62.300 -0.040 0.000 1.081 189 V CB -0.482 31.327 31.823 -0.024 0.000 0.686 189 V HN 0.608 nan 8.190 nan 0.000 0.468 190 G N 0.240 109.030 108.800 -0.018 0.000 2.511 190 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.216 190 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.216 190 G C 1.831 176.720 174.900 -0.019 0.000 1.218 190 G CA 1.282 46.374 45.100 -0.014 0.000 0.788 190 G HN 0.589 nan 8.290 nan 0.000 0.560 191 A N 0.564 123.378 122.820 -0.011 0.000 1.896 191 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 191 A C 2.447 180.016 177.584 -0.026 0.000 1.206 191 A CA 2.232 54.267 52.037 -0.004 0.000 0.647 191 A CB -0.713 18.295 19.000 0.013 0.000 0.828 191 A HN 0.674 nan 8.150 nan 0.000 0.455 192 L N -0.176 121.003 121.223 -0.073 0.000 1.989 192 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 192 L C 2.407 179.214 176.870 -0.105 0.000 1.071 192 L CA 2.983 57.734 54.840 -0.147 0.000 0.749 192 L CB -0.706 41.174 42.059 -0.297 0.000 0.890 192 L HN 0.621 nan 8.230 nan 0.000 0.431 193 E N -0.794 119.355 120.200 -0.084 0.000 2.085 193 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 193 E C 2.146 178.729 176.600 -0.028 0.000 0.994 193 E CA 1.693 58.061 56.400 -0.054 0.000 0.801 193 E CB -0.342 29.335 29.700 -0.039 0.000 0.743 193 E HN 0.491 nan 8.360 nan 0.000 0.453 194 L N 1.090 122.302 121.223 -0.019 0.000 1.943 194 L HA -0.127 4.213 4.340 -0.000 0.000 0.215 194 L C 2.392 179.265 176.870 0.007 0.000 1.074 194 L CA 2.673 57.512 54.840 -0.003 0.000 0.759 194 L CB -1.248 40.813 42.059 0.003 0.000 0.888 194 L HN 0.164 nan 8.230 nan 0.000 0.433 195 A N -0.448 122.381 122.820 0.016 0.000 1.958 195 A HA -0.224 4.096 4.320 -0.000 0.000 0.221 195 A C 2.220 179.833 177.584 0.047 0.000 1.178 195 A CA 2.027 54.092 52.037 0.047 0.000 0.642 195 A CB -1.117 17.930 19.000 0.078 0.000 0.816 195 A HN 0.530 nan 8.150 nan 0.000 0.453 196 L N 0.256 121.488 121.223 0.016 0.000 2.189 196 L HA -0.172 4.168 4.340 -0.000 0.000 0.214 196 L C 1.933 178.816 176.870 0.021 0.000 1.097 196 L CA 1.702 56.551 54.840 0.014 0.000 0.764 196 L CB -1.228 40.818 42.059 -0.021 0.000 0.900 196 L HN 0.491 nan 8.230 nan 0.000 0.436 197 N N -1.679 117.029 118.700 0.014 0.000 2.436 197 N HA -0.054 4.686 4.740 -0.000 0.000 0.178 197 N C 1.573 177.089 175.510 0.009 0.000 1.026 197 N CA 0.313 53.369 53.050 0.011 0.000 0.880 197 N CB 0.240 38.730 38.487 0.005 0.000 1.061 197 N HN 0.435 nan 8.380 nan 0.000 0.434 198 Q N 1.175 120.980 119.800 0.008 0.000 1.935 198 Q HA -0.116 4.224 4.340 -0.000 0.000 0.212 198 Q C 0.527 176.517 176.000 -0.016 0.000 1.008 198 Q CA 1.593 57.394 55.803 -0.004 0.000 0.868 198 Q CB -0.020 28.716 28.738 -0.003 0.000 0.946 198 Q HN 0.128 nan 8.270 nan 0.000 0.418 199 K N 0.273 120.661 120.400 -0.021 0.000 2.419 199 K HA 0.217 4.537 4.320 -0.000 0.000 0.246 199 K C -0.360 176.252 176.600 0.020 0.000 1.037 199 K CA -0.494 55.763 56.287 -0.050 0.000 0.982 199 K CB 0.714 33.090 32.500 -0.207 0.000 1.283 199 K HN -0.206 nan 8.250 nan 0.000 0.500 200 K N 1.949 122.367 120.400 0.031 0.000 2.290 200 K HA 0.186 4.506 4.320 -0.000 0.000 0.250 200 K C -1.114 175.562 176.600 0.127 0.000 1.092 200 K CA -0.300 56.026 56.287 0.066 0.000 1.006 200 K CB 0.299 32.826 32.500 0.045 0.000 1.549 200 K HN 0.336 nan 8.250 nan 0.000 0.436 201 V N 4.185 124.190 119.914 0.152 0.000 2.585 201 V HA -0.053 4.067 4.120 -0.000 0.000 0.296 201 V C 1.207 177.370 176.094 0.115 0.000 1.035 201 V CA 0.266 62.668 62.300 0.169 0.000 1.084 201 V CB 0.710 32.617 31.823 0.139 0.000 0.953 201 V HN 0.733 nan 8.190 nan 0.000 0.483 202 N N 2.891 121.654 118.700 0.106 0.000 2.387 202 N HA 0.318 5.058 4.740 -0.000 0.000 0.176 202 N C -0.024 175.535 175.510 0.081 0.000 1.022 202 N CA 0.277 53.376 53.050 0.082 0.000 0.883 202 N CB 0.412 38.942 38.487 0.071 0.000 1.019 202 N HN 0.675 nan 8.380 nan 0.000 0.435 203 L N -1.435 119.840 121.223 0.088 0.000 2.591 203 L HA 0.449 4.789 4.340 -0.000 0.000 0.257 203 L C -1.992 174.982 176.870 0.174 0.000 0.935 203 L CA -0.954 53.953 54.840 0.112 0.000 0.873 203 L CB 1.354 43.461 42.059 0.081 0.000 1.397 203 L HN -0.148 nan 8.230 nan 0.000 0.414 204 F N 5.213 125.187 119.950 0.040 0.000 2.385 204 F HA 0.634 5.161 4.527 -0.000 0.000 0.360 204 F C -1.518 174.353 175.800 0.118 0.000 1.122 204 F CA -1.100 56.929 58.000 0.048 0.000 1.090 204 F CB 1.230 40.229 39.000 -0.002 0.000 1.150 204 F HN 0.435 nan 8.300 nan 0.000 0.472 205 F N 6.027 125.621 119.950 -0.594 0.000 2.482 205 F HA 0.675 5.202 4.527 0.000 0.000 0.331 205 F C -0.770 174.623 175.800 -0.677 0.000 1.115 205 F CA -0.133 57.540 58.000 -0.545 0.000 0.955 205 F CB 1.597 40.462 39.000 -0.225 0.000 1.136 205 F HN 0.608 nan 8.300 nan 0.000 0.452 206 T N 5.008 118.732 114.554 -1.383 0.000 2.827 206 T HA 0.311 4.661 4.350 -0.000 0.000 0.328 206 T C -1.934 172.301 174.700 -0.775 0.000 1.598 206 T CA -0.790 60.700 62.100 -1.016 0.000 1.043 206 T CB 1.307 69.784 68.868 -0.651 0.000 1.447 206 T HN 0.801 nan 8.240 nan 0.000 0.491 207 E N 1.393 121.310 120.200 -0.472 0.000 2.191 207 E HA 0.653 5.003 4.350 -0.000 0.000 0.274 207 E C -1.097 175.450 176.600 -0.088 0.000 0.948 207 E CA -0.831 55.422 56.400 -0.245 0.000 0.802 207 E CB 1.843 31.476 29.700 -0.111 0.000 1.137 207 E HN 0.554 nan 8.360 nan 0.000 0.397 208 S N 2.959 118.637 115.700 -0.036 0.000 2.668 208 S HA 0.439 4.909 4.470 -0.000 0.000 0.277 208 S C -2.858 171.766 174.600 0.040 0.000 1.170 208 S CA -1.235 56.969 58.200 0.007 0.000 0.994 208 S CB 1.381 64.573 63.200 -0.013 0.000 1.051 208 S HN 0.299 nan 8.310 nan 0.000 0.484 209 P HA 0.196 nan 4.420 nan 0.000 0.269 209 P C 0.136 177.477 177.300 0.068 0.000 1.217 209 P CA 0.012 63.125 63.100 0.022 0.000 0.783 209 P CB 0.422 32.082 31.700 -0.067 0.000 0.898 210 T N 0.640 115.211 114.554 0.028 0.000 2.810 210 T HA 0.297 4.647 4.350 -0.000 0.000 0.277 210 T C -0.228 174.465 174.700 -0.011 0.000 0.973 210 T CA -0.477 61.663 62.100 0.065 0.000 0.949 210 T CB 0.010 68.928 68.868 0.084 0.000 1.075 210 T HN 0.447 nan 8.240 nan 0.000 0.537 211 N N 0.131 118.877 118.700 0.076 0.000 2.258 211 N HA 0.495 5.235 4.740 -0.000 0.000 0.299 211 N C -2.402 173.028 175.510 -0.134 0.000 1.047 211 N CA -1.790 51.275 53.050 0.024 0.000 0.814 211 N CB 2.218 40.939 38.487 0.389 0.000 1.413 211 N HN 0.226 nan 8.380 nan 0.000 0.478 212 P HA 0.236 nan 4.420 nan 0.000 0.272 212 P C -0.475 176.437 177.300 -0.647 0.000 1.408 212 P CA -0.004 62.784 63.100 -0.520 0.000 0.996 212 P CB -0.015 31.354 31.700 -0.551 0.000 1.481 213 F N -0.243 119.560 119.950 -0.246 0.000 2.693 213 F HA 0.244 4.771 4.527 -0.000 0.000 0.303 213 F C 1.065 176.851 175.800 -0.022 0.000 1.097 213 F CA -0.429 57.399 58.000 -0.285 0.000 1.330 213 F CB -0.783 38.025 39.000 -0.320 0.000 1.067 213 F HN -0.324 nan 8.300 nan 0.000 0.565 214 L N -0.342 120.879 121.223 -0.004 0.000 3.970 214 L HA -0.316 4.024 4.340 -0.000 0.000 0.425 214 L C 0.636 177.622 176.870 0.194 0.000 1.162 214 L CA 0.501 55.329 54.840 -0.020 0.000 0.968 214 L CB -1.860 40.177 42.059 -0.037 0.000 1.896 214 L HN 0.105 nan 8.230 nan 0.000 1.006 215 R N -0.402 120.245 120.500 0.245 0.000 2.585 215 R HA 0.253 4.593 4.340 -0.000 0.000 0.275 215 R C 0.151 176.545 176.300 0.157 0.000 1.018 215 R CA 0.231 56.500 56.100 0.283 0.000 1.072 215 R CB 0.241 30.663 30.300 0.202 0.000 0.953 215 R HN 0.291 nan 8.270 nan 0.000 0.419 216 C N 1.767 121.151 119.300 0.140 0.000 2.454 216 C HA 0.584 5.044 4.460 -0.000 0.000 0.336 216 C C 0.289 175.307 174.990 0.047 0.000 1.189 216 C CA -0.798 58.247 59.018 0.045 0.000 1.877 216 C CB 1.801 29.524 27.740 -0.027 0.000 2.348 216 C HN 0.464 nan 8.230 nan 0.000 0.508 217 V N 1.760 121.694 119.914 0.033 0.000 2.495 217 V HA 0.245 4.365 4.120 -0.000 0.000 0.298 217 V C -0.057 176.050 176.094 0.022 0.000 1.031 217 V CA -0.075 62.257 62.300 0.053 0.000 0.871 217 V CB 1.691 33.579 31.823 0.108 0.000 0.988 217 V HN 0.912 nan 8.190 nan 0.000 0.432 218 D N 4.422 124.828 120.400 0.009 0.000 2.540 218 D HA 0.077 4.717 4.640 -0.000 0.000 0.237 218 D C 1.154 177.465 176.300 0.017 0.000 1.181 218 D CA 0.232 54.227 54.000 -0.008 0.000 1.119 218 D CB 0.162 40.955 40.800 -0.012 0.000 1.119 218 D HN 0.453 nan 8.370 nan 0.000 0.498 219 I N 2.059 122.643 120.570 0.023 0.000 2.094 219 I HA -0.380 3.790 4.170 -0.000 0.000 0.236 219 I C 2.407 178.549 176.117 0.042 0.000 1.016 219 I CA 1.871 63.196 61.300 0.042 0.000 1.294 219 I CB -0.423 37.594 38.000 0.028 0.000 1.006 219 I HN 0.441 nan 8.210 nan 0.000 0.397 220 E N 0.630 120.849 120.200 0.031 0.000 2.113 220 E HA -0.347 4.003 4.350 -0.000 0.000 0.210 220 E C 2.115 178.739 176.600 0.039 0.000 1.040 220 E CA 2.408 58.831 56.400 0.038 0.000 0.847 220 E CB -0.362 29.352 29.700 0.023 0.000 0.755 220 E HN 0.372 nan 8.360 nan 0.000 0.459 221 L N 0.338 121.575 121.223 0.023 0.000 1.961 221 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 221 L C 2.443 179.313 176.870 -0.001 0.000 1.072 221 L CA 1.903 56.750 54.840 0.013 0.000 0.749 221 L CB -0.836 41.226 42.059 0.006 0.000 0.889 221 L HN 0.195 nan 8.230 nan 0.000 0.432 222 V N -0.065 119.842 119.914 -0.012 0.000 2.252 222 V HA -0.348 3.772 4.120 -0.000 0.000 0.249 222 V C 2.586 178.645 176.094 -0.058 0.000 1.056 222 V CA 2.089 64.354 62.300 -0.058 0.000 1.022 222 V CB -1.339 30.477 31.823 -0.011 0.000 0.641 222 V HN 0.615 nan 8.190 nan 0.000 0.445 223 S N -0.541 115.153 115.700 -0.011 0.000 2.372 223 S HA -0.345 4.125 4.470 -0.000 0.000 0.227 223 S C 1.951 176.540 174.600 -0.019 0.000 1.044 223 S CA 2.203 60.359 58.200 -0.072 0.000 1.050 223 S CB -0.392 62.885 63.200 0.128 0.000 0.901 223 S HN 0.607 nan 8.310 nan 0.000 0.447 224 K N 1.086 121.537 120.400 0.085 0.000 1.978 224 K HA -0.029 4.291 4.320 -0.000 0.000 0.214 224 K C 2.093 178.720 176.600 0.045 0.000 1.049 224 K CA 1.318 57.669 56.287 0.106 0.000 0.939 224 K CB -0.431 32.107 32.500 0.064 0.000 0.721 224 K HN 0.238 nan 8.250 nan 0.000 0.441 225 L N 0.598 121.815 121.223 -0.010 0.000 2.021 225 L HA -0.360 3.980 4.340 -0.000 0.000 0.215 225 L C 2.701 179.543 176.870 -0.047 0.000 1.074 225 L CA 1.501 56.320 54.840 -0.035 0.000 0.760 225 L CB -0.794 41.220 42.059 -0.074 0.000 0.889 225 L HN 0.474 nan 8.230 nan 0.000 0.433 226 C N -1.072 118.168 119.300 -0.100 0.000 2.473 226 C HA -0.161 4.299 4.460 -0.000 0.000 0.279 226 C C 2.582 177.539 174.990 -0.054 0.000 1.250 226 C CA 0.601 59.551 59.018 -0.113 0.000 1.713 226 C CB -1.286 26.347 27.740 -0.179 0.000 2.066 226 C HN 0.519 nan 8.230 nan 0.000 0.474 227 H N 0.179 119.269 119.070 0.034 0.000 2.492 227 H HA -0.177 4.379 4.556 -0.000 0.000 0.296 227 H C 2.204 177.546 175.328 0.023 0.000 1.095 227 H CA 1.544 57.611 56.048 0.032 0.000 1.281 227 H CB -0.084 29.695 29.762 0.029 0.000 1.374 227 H HN 0.602 nan 8.280 nan 0.000 0.545 228 E N 0.647 120.919 120.200 0.120 0.000 2.150 228 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 228 E C 0.949 177.582 176.600 0.054 0.000 0.985 228 E CA 0.742 57.185 56.400 0.072 0.000 0.814 228 E CB 0.331 30.057 29.700 0.044 0.000 0.752 228 E HN 0.305 nan 8.360 nan 0.000 0.466 229 K N -0.792 119.635 120.400 0.046 0.000 2.437 229 K HA 0.151 4.471 4.320 -0.000 0.000 0.205 229 K C 0.756 177.388 176.600 0.052 0.000 1.026 229 K CA 0.601 56.911 56.287 0.040 0.000 1.153 229 K CB 1.183 33.698 32.500 0.026 0.000 0.863 229 K HN 0.257 nan 8.250 nan 0.000 0.502 230 G N 1.527 110.371 108.800 0.073 0.000 2.189 230 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.267 230 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.267 230 G C 0.436 175.388 174.900 0.086 0.000 0.975 230 G CA 0.503 45.653 45.100 0.084 0.000 0.644 230 G HN 0.552 nan 8.290 nan 0.000 0.537 231 A N -0.378 122.482 122.820 0.067 0.000 2.366 231 A HA 0.723 5.043 4.320 -0.000 0.000 0.249 231 A C 0.560 178.177 177.584 0.056 0.000 1.084 231 A CA -0.020 52.054 52.037 0.062 0.000 0.794 231 A CB 0.485 19.515 19.000 0.050 0.000 1.034 231 A HN 0.782 nan 8.150 nan 0.000 0.491 232 L N 1.246 122.515 121.223 0.075 0.000 2.322 232 L HA 0.473 4.813 4.340 -0.000 0.000 0.279 232 L C -0.837 176.078 176.870 0.075 0.000 1.036 232 L CA -0.767 54.120 54.840 0.080 0.000 0.807 232 L CB 1.803 43.916 42.059 0.090 0.000 1.226 232 L HN 0.432 nan 8.230 nan 0.000 0.433 233 V N 1.985 121.928 119.914 0.048 0.000 2.350 233 V HA 0.242 4.362 4.120 -0.000 0.000 0.285 233 V C -0.381 175.746 176.094 0.057 0.000 1.014 233 V CA -0.585 61.757 62.300 0.069 0.000 0.831 233 V CB 1.533 33.367 31.823 0.020 0.000 1.000 233 V HN 0.832 nan 8.190 nan 0.000 0.433 234 C N 7.744 127.063 119.300 0.031 0.000 2.319 234 C HA 0.709 5.169 4.460 -0.000 0.000 0.323 234 C C -0.506 174.435 174.990 -0.083 0.000 1.277 234 C CA -0.453 58.597 59.018 0.053 0.000 1.517 234 C CB -0.279 27.580 27.740 0.199 0.000 2.206 234 C HN 0.726 nan 8.230 nan 0.000 0.486 235 I N 5.293 125.800 120.570 -0.105 0.000 2.412 235 I HA 0.348 4.518 4.170 -0.000 0.000 0.296 235 I C 0.054 176.042 176.117 -0.215 0.000 0.987 235 I CA -0.009 61.164 61.300 -0.211 0.000 1.180 235 I CB 1.584 39.502 38.000 -0.136 0.000 1.340 235 I HN 0.654 nan 8.210 nan 0.000 0.455 236 D N 5.114 125.341 120.400 -0.288 0.000 2.499 236 D HA 0.250 4.890 4.640 -0.000 0.000 0.225 236 D C 0.884 177.070 176.300 -0.190 0.000 1.124 236 D CA -0.276 53.590 54.000 -0.224 0.000 0.938 236 D CB 0.821 41.515 40.800 -0.176 0.000 1.014 236 D HN 0.749 nan 8.370 nan 0.000 0.517 237 G N 2.413 111.030 108.800 -0.306 0.000 3.414 237 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.258 237 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.258 237 G C 1.286 176.235 174.900 0.081 0.000 1.348 237 G CA -0.087 44.934 45.100 -0.131 0.000 1.319 237 G HN 0.384 nan 8.290 nan 0.000 0.555 238 T N 0.955 115.555 114.554 0.078 0.000 2.580 238 T HA -0.201 4.149 4.350 -0.000 0.000 0.265 238 T C 1.889 176.828 174.700 0.398 0.000 1.063 238 T CA 1.168 63.405 62.100 0.229 0.000 1.170 238 T CB -0.312 68.570 68.868 0.024 0.000 0.863 238 T HN 0.289 nan 8.240 nan 0.000 0.418 239 F N 1.439 121.613 119.950 0.374 0.000 2.236 239 F HA -0.047 4.480 4.527 -0.000 0.000 0.302 239 F C 2.409 178.350 175.800 0.234 0.000 1.073 239 F CA 0.654 58.901 58.000 0.411 0.000 1.336 239 F CB -0.791 38.325 39.000 0.194 0.000 1.040 239 F HN 0.162 nan 8.300 nan 0.000 0.507 240 A N -1.372 121.639 122.820 0.317 0.000 1.835 240 A HA 0.142 4.462 4.320 -0.000 0.000 0.213 240 A C 0.814 178.410 177.584 0.020 0.000 1.210 240 A CA 1.494 53.605 52.037 0.122 0.000 0.605 240 A CB -0.679 18.373 19.000 0.088 0.000 0.860 240 A HN 0.239 nan 8.150 nan 0.000 0.447 241 T N -1.235 113.395 114.554 0.126 0.000 0.542 241 T HA -0.056 4.294 4.350 -0.000 0.000 0.774 241 T C -2.344 172.358 174.700 0.005 0.000 0.992 241 T CA 0.050 62.153 62.100 0.005 0.000 4.076 241 T CB -0.516 68.246 68.868 -0.177 0.000 2.302 241 T HN 0.243 nan 8.240 nan 0.000 0.398 242 P HA -0.081 nan 4.420 nan 0.000 0.222 242 P C 1.578 178.854 177.300 -0.041 0.000 1.142 242 P CA 1.135 64.219 63.100 -0.025 0.000 0.788 242 P CB 0.019 31.661 31.700 -0.098 0.000 0.767 243 L N -1.054 120.131 121.223 -0.063 0.000 2.131 243 L HA -0.026 4.314 4.340 -0.000 0.000 0.206 243 L C 1.999 178.828 176.870 -0.069 0.000 1.087 243 L CA 1.162 55.966 54.840 -0.059 0.000 0.767 243 L CB -0.810 41.218 42.059 -0.052 0.000 0.917 243 L HN -0.046 nan 8.230 nan 0.000 0.441 244 N N -0.066 118.582 118.700 -0.086 0.000 2.412 244 N HA -0.020 4.720 4.740 -0.000 0.000 0.184 244 N C 0.040 175.482 175.510 -0.113 0.000 1.101 244 N CA 0.235 53.212 53.050 -0.122 0.000 0.881 244 N CB 0.401 38.799 38.487 -0.148 0.000 0.969 244 N HN 0.485 nan 8.380 nan 0.000 0.459 245 Q N -1.170 118.593 119.800 -0.062 0.000 2.686 245 Q HA 0.170 4.510 4.340 -0.000 0.000 0.266 245 Q C -1.817 174.179 176.000 -0.008 0.000 0.965 245 Q CA -0.833 54.942 55.803 -0.047 0.000 0.894 245 Q CB 0.788 29.494 28.738 -0.054 0.000 1.583 245 Q HN -0.247 nan 8.270 nan 0.000 0.405 246 K N 1.868 122.262 120.400 -0.010 0.000 2.602 246 K HA 0.379 4.699 4.320 -0.000 0.000 0.201 246 K C 0.659 177.266 176.600 0.011 0.000 1.070 246 K CA 0.323 56.615 56.287 0.008 0.000 1.026 246 K CB 1.100 33.600 32.500 -0.000 0.000 1.534 246 K HN 0.719 nan 8.250 nan 0.000 0.560 247 A N 1.742 124.570 122.820 0.014 0.000 1.985 247 A HA -0.226 4.094 4.320 -0.000 0.000 0.223 247 A C 1.986 179.584 177.584 0.024 0.000 1.189 247 A CA 1.551 53.593 52.037 0.009 0.000 0.658 247 A CB -0.515 18.480 19.000 -0.009 0.000 0.820 247 A HN 0.553 nan 8.150 nan 0.000 0.464 248 L N -1.296 119.944 121.223 0.028 0.000 2.012 248 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 248 L C 3.112 180.000 176.870 0.030 0.000 1.073 248 L CA 1.302 56.163 54.840 0.034 0.000 0.748 248 L CB -0.568 41.509 42.059 0.031 0.000 0.891 248 L HN 0.473 nan 8.230 nan 0.000 0.431 249 A N -0.554 122.278 122.820 0.020 0.000 2.019 249 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 249 A C 2.115 179.710 177.584 0.018 0.000 1.164 249 A CA 1.019 53.064 52.037 0.013 0.000 0.644 249 A CB -0.510 18.492 19.000 0.004 0.000 0.805 249 A HN 0.371 nan 8.150 nan 0.000 0.449 250 L N -1.671 119.565 121.223 0.022 0.000 2.551 250 L HA 0.018 4.358 4.340 -0.000 0.000 0.228 250 L C 1.836 178.737 176.870 0.053 0.000 1.153 250 L CA 1.226 56.082 54.840 0.027 0.000 0.851 250 L CB -0.545 41.525 42.059 0.018 0.000 0.959 250 L HN 0.660 nan 8.230 nan 0.000 0.451 251 G N -0.924 107.918 108.800 0.069 0.000 2.231 251 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.206 251 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.206 251 G C 0.542 175.567 174.900 0.209 0.000 0.996 251 G CA -0.057 45.117 45.100 0.124 0.000 0.645 251 G HN 0.477 nan 8.290 nan 0.000 0.498 252 A N 0.473 123.373 122.820 0.134 0.000 2.507 252 A HA 0.477 4.797 4.320 -0.000 0.000 0.235 252 A C 1.202 178.872 177.584 0.144 0.000 1.070 252 A CA 1.189 53.301 52.037 0.125 0.000 0.768 252 A CB 0.236 19.270 19.000 0.058 0.000 1.011 252 A HN 0.224 nan 8.150 nan 0.000 0.502 253 D N -0.076 120.417 120.400 0.154 0.000 2.201 253 D HA 0.159 4.799 4.640 -0.000 0.000 0.209 253 D C 0.149 176.496 176.300 0.079 0.000 0.961 253 D CA 1.176 55.261 54.000 0.142 0.000 0.861 253 D CB 0.103 41.007 40.800 0.173 0.000 0.997 253 D HN 0.444 nan 8.370 nan 0.000 0.486 254 L N 0.569 121.830 121.223 0.063 0.000 2.422 254 L HA 0.468 4.808 4.340 -0.000 0.000 0.264 254 L C -0.929 175.951 176.870 0.017 0.000 0.984 254 L CA -0.838 54.026 54.840 0.040 0.000 0.819 254 L CB 3.420 45.504 42.059 0.042 0.000 1.330 254 L HN -0.282 nan 8.230 nan 0.000 0.410 255 V N 4.514 124.428 119.914 -0.000 0.000 2.709 255 V HA 0.770 4.890 4.120 -0.000 0.000 0.308 255 V C -1.411 174.633 176.094 -0.083 0.000 1.062 255 V CA -0.431 61.831 62.300 -0.063 0.000 0.901 255 V CB 2.166 33.962 31.823 -0.045 0.000 1.003 255 V HN 0.621 nan 8.190 nan 0.000 0.425 256 L N 4.360 125.461 121.223 -0.204 0.000 2.434 256 L HA 0.803 5.143 4.340 -0.000 0.000 0.260 256 L C -0.776 175.900 176.870 -0.323 0.000 0.983 256 L CA -0.364 54.395 54.840 -0.135 0.000 0.820 256 L CB 2.336 44.380 42.059 -0.026 0.000 1.361 256 L HN 0.747 nan 8.230 nan 0.000 0.410 257 H N 0.093 119.152 119.070 -0.019 0.000 2.907 257 H HA 0.509 5.065 4.556 -0.000 0.000 0.361 257 H C -1.054 174.228 175.328 -0.076 0.000 1.194 257 H CA -0.928 55.102 56.048 -0.031 0.000 1.152 257 H CB 2.252 32.011 29.762 -0.004 0.000 1.867 257 H HN 0.708 nan 8.280 nan 0.000 0.561 258 S N 0.637 116.348 115.700 0.017 0.000 2.543 258 S HA 0.333 4.803 4.470 -0.000 0.000 0.299 258 S C 1.141 175.677 174.600 -0.108 0.000 1.125 258 S CA -0.200 57.933 58.200 -0.112 0.000 1.098 258 S CB -0.116 62.928 63.200 -0.260 0.000 1.063 258 S HN 0.707 nan 8.310 nan 0.000 0.493 259 A N 3.977 126.759 122.820 -0.065 0.000 2.194 259 A HA -0.061 4.259 4.320 -0.000 0.000 0.220 259 A C 2.053 179.570 177.584 -0.112 0.000 1.162 259 A CA 2.120 54.115 52.037 -0.069 0.000 0.674 259 A CB -1.167 17.798 19.000 -0.059 0.000 0.789 259 A HN 0.772 nan 8.150 nan 0.000 0.470 260 T N 0.007 114.464 114.554 -0.161 0.000 2.849 260 T HA -0.133 4.217 4.350 -0.000 0.000 0.270 260 T C 1.760 176.291 174.700 -0.282 0.000 1.066 260 T CA 1.605 63.585 62.100 -0.199 0.000 1.130 260 T CB -0.061 68.669 68.868 -0.229 0.000 0.864 260 T HN 0.571 nan 8.240 nan 0.000 0.481 261 K N 0.371 120.544 120.400 -0.379 0.000 2.103 261 K HA 0.211 4.531 4.320 -0.000 0.000 0.215 261 K C 1.875 178.236 176.600 -0.398 0.000 1.027 261 K CA 0.625 56.562 56.287 -0.584 0.000 0.953 261 K CB -0.859 31.049 32.500 -0.986 0.000 0.904 261 K HN 0.234 nan 8.250 nan 0.000 0.454 262 F N 1.970 121.858 119.950 -0.103 0.000 2.147 262 F HA 0.077 4.604 4.527 -0.000 0.000 0.291 262 F C 2.523 178.306 175.800 -0.027 0.000 1.093 262 F CA 0.594 58.585 58.000 -0.016 0.000 1.263 262 F CB -0.916 38.109 39.000 0.042 0.000 1.036 262 F HN -0.039 nan 8.300 nan 0.000 0.481 263 L N -0.241 121.063 121.223 0.136 0.000 2.010 263 L HA -0.274 4.066 4.340 -0.000 0.000 0.219 263 L C 2.616 179.511 176.870 0.042 0.000 1.077 263 L CA 1.861 56.723 54.840 0.037 0.000 0.773 263 L CB -1.491 40.545 42.059 -0.038 0.000 0.892 263 L HN 0.337 nan 8.230 nan 0.000 0.436 264 G N -1.680 107.134 108.800 0.023 0.000 2.408 264 G HA2 0.023 3.983 3.960 -0.000 0.000 0.215 264 G HA3 0.023 3.983 3.960 -0.000 0.000 0.215 264 G C 1.282 176.283 174.900 0.168 0.000 1.156 264 G CA 0.556 45.687 45.100 0.051 0.000 0.793 264 G HN 0.575 nan 8.290 nan 0.000 0.535 265 G N -0.337 108.504 108.800 0.068 0.000 2.380 265 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.298 265 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.298 265 G C 0.609 175.433 174.900 -0.126 0.000 0.989 265 G CA 1.410 46.515 45.100 0.008 0.000 0.836 265 G HN 0.674 nan 8.290 nan 0.000 0.511 266 H N -1.143 117.902 119.070 -0.043 0.000 3.233 266 H HA 0.224 4.780 4.556 -0.000 0.000 0.263 266 H C 1.312 176.601 175.328 -0.064 0.000 1.168 266 H CA -0.107 55.920 56.048 -0.035 0.000 1.159 266 H CB 0.455 30.202 29.762 -0.025 0.000 1.593 266 H HN 0.304 nan 8.280 nan 0.000 0.580 267 N N 1.912 120.601 118.700 -0.017 0.000 2.721 267 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 267 N C -0.657 174.819 175.510 -0.057 0.000 1.072 267 N CA 1.495 54.499 53.050 -0.077 0.000 0.710 267 N CB -1.028 37.395 38.487 -0.108 0.000 0.993 267 N HN 0.720 nan 8.380 nan 0.000 0.547 268 D N -1.804 118.583 120.400 -0.023 0.000 2.620 268 D HA 0.368 5.008 4.640 -0.000 0.000 0.260 268 D C 0.047 176.325 176.300 -0.036 0.000 1.367 268 D CA -0.439 53.544 54.000 -0.029 0.000 0.805 268 D CB 0.153 40.950 40.800 -0.005 0.000 1.096 268 D HN 0.088 nan 8.370 nan 0.000 0.488 269 V N -0.203 119.682 119.914 -0.050 0.000 3.036 269 V HA 0.334 4.454 4.120 -0.000 0.000 0.280 269 V C -2.055 173.997 176.094 -0.070 0.000 1.497 269 V CA -0.839 61.430 62.300 -0.051 0.000 0.982 269 V CB 1.873 33.672 31.823 -0.039 0.000 1.171 269 V HN 0.144 nan 8.190 nan 0.000 0.444 270 L N 5.215 126.399 121.223 -0.064 0.000 2.331 270 L HA 1.040 5.380 4.340 -0.000 0.000 0.275 270 L C 0.070 176.903 176.870 -0.063 0.000 1.022 270 L CA -0.236 54.558 54.840 -0.076 0.000 0.812 270 L CB 1.647 43.665 42.059 -0.068 0.000 1.257 270 L HN 1.097 nan 8.230 nan 0.000 0.435 271 A N 1.434 124.210 122.820 -0.075 0.000 2.586 271 A HA 0.665 4.985 4.320 -0.000 0.000 0.298 271 A C -0.835 176.708 177.584 -0.070 0.000 1.013 271 A CA -0.070 51.932 52.037 -0.059 0.000 0.707 271 A CB 1.115 20.085 19.000 -0.049 0.000 1.276 271 A HN 0.805 nan 8.150 nan 0.000 0.414 272 G N -0.890 107.874 108.800 -0.060 0.000 2.537 272 G HA2 0.862 4.822 3.960 -0.000 0.000 0.308 272 G HA3 0.862 4.822 3.960 -0.000 0.000 0.308 272 G C -0.334 174.537 174.900 -0.048 0.000 1.237 272 G CA -0.143 44.921 45.100 -0.060 0.000 0.968 272 G HN 2.477 nan 8.290 nan 0.000 0.481 273 C N -0.442 118.843 119.300 -0.024 0.000 3.171 273 C HA 0.814 5.274 4.460 -0.000 0.000 0.336 273 C C -1.034 173.964 174.990 0.013 0.000 1.198 273 C CA -1.099 57.910 59.018 -0.015 0.000 1.319 273 C CB 0.255 27.996 27.740 0.001 0.000 1.682 273 C HN 0.727 nan 8.230 nan 0.000 0.497 274 I N 3.038 123.602 120.570 -0.010 0.000 2.582 274 I HA 0.649 4.819 4.170 -0.000 0.000 0.292 274 I C -0.077 176.045 176.117 0.009 0.000 1.066 274 I CA -0.048 61.252 61.300 0.000 0.000 1.053 274 I CB 2.476 40.459 38.000 -0.029 0.000 1.241 274 I HN 0.901 nan 8.210 nan 0.000 0.421 275 S N 3.056 118.773 115.700 0.029 0.000 2.548 275 S HA 0.999 5.468 4.470 -0.000 0.000 0.286 275 S C -0.210 174.405 174.600 0.026 0.000 1.098 275 S CA -0.787 57.430 58.200 0.028 0.000 0.930 275 S CB 2.411 65.639 63.200 0.047 0.000 1.070 275 S HN 1.073 nan 8.310 nan 0.000 0.480 276 G N 0.832 109.644 108.800 0.021 0.000 2.323 276 G HA2 0.482 4.442 3.960 -0.000 0.000 0.291 276 G HA3 0.482 4.442 3.960 -0.000 0.000 0.291 276 G C -3.592 171.318 174.900 0.017 0.000 1.278 276 G CA -0.761 44.352 45.100 0.023 0.000 0.860 276 G HN 0.538 nan 8.290 nan 0.000 0.504 277 P HA 0.189 nan 4.420 nan 0.000 0.269 277 P C 1.234 178.539 177.300 0.008 0.000 1.209 277 P CA -0.336 62.771 63.100 0.011 0.000 0.776 277 P CB 1.489 33.196 31.700 0.012 0.000 0.876 278 L N 2.529 123.754 121.223 0.005 0.000 1.971 278 L HA -0.225 4.115 4.340 -0.000 0.000 0.215 278 L C 2.605 179.475 176.870 -0.000 0.000 1.072 278 L CA 1.876 56.717 54.840 0.001 0.000 0.758 278 L CB -0.485 41.574 42.059 0.000 0.000 0.889 278 L HN 0.468 nan 8.230 nan 0.000 0.433 279 K N -0.190 120.210 120.400 0.001 0.000 2.207 279 K HA -0.259 4.061 4.320 -0.000 0.000 0.208 279 K C 1.897 178.499 176.600 0.003 0.000 1.046 279 K CA 1.847 58.134 56.287 0.001 0.000 0.929 279 K CB -0.178 32.324 32.500 0.003 0.000 0.720 279 K HN 0.399 nan 8.250 nan 0.000 0.463 280 L N -0.631 120.596 121.223 0.007 0.000 2.116 280 L HA -0.101 4.239 4.340 -0.000 0.000 0.200 280 L C 2.435 179.305 176.870 0.000 0.000 1.084 280 L CA 0.604 55.450 54.840 0.009 0.000 0.766 280 L CB -0.641 41.430 42.059 0.020 0.000 0.930 280 L HN -0.002 nan 8.230 nan 0.000 0.453 281 V N 0.470 120.383 119.914 -0.003 0.000 2.313 281 V HA -0.372 3.748 4.120 -0.000 0.000 0.253 281 V C 2.735 178.814 176.094 -0.026 0.000 1.070 281 V CA 2.676 64.968 62.300 -0.015 0.000 1.057 281 V CB -0.354 31.461 31.823 -0.013 0.000 0.653 281 V HN 0.739 nan 8.190 nan 0.000 0.450 282 S N -0.835 114.852 115.700 -0.021 0.000 2.365 282 S HA -0.297 4.173 4.470 -0.000 0.000 0.225 282 S C 1.900 176.479 174.600 -0.034 0.000 1.039 282 S CA 1.711 59.893 58.200 -0.029 0.000 1.033 282 S CB -0.836 62.353 63.200 -0.018 0.000 0.887 282 S HN 0.749 nan 8.310 nan 0.000 0.447 283 E N 1.203 121.391 120.200 -0.019 0.000 2.147 283 E HA -0.138 4.212 4.350 -0.000 0.000 0.199 283 E C 2.081 178.672 176.600 -0.016 0.000 1.005 283 E CA 1.502 57.894 56.400 -0.013 0.000 0.810 283 E CB -0.376 29.322 29.700 -0.003 0.000 0.736 283 E HN 0.683 nan 8.360 nan 0.000 0.460 284 I N 0.003 120.560 120.570 -0.021 0.000 2.193 284 I HA -0.218 3.952 4.170 -0.000 0.000 0.240 284 I C 2.726 178.828 176.117 -0.024 0.000 1.084 284 I CA 0.805 62.094 61.300 -0.019 0.000 1.365 284 I CB -0.418 37.563 38.000 -0.033 0.000 1.064 284 I HN 0.004 nan 8.210 nan 0.000 0.410 285 R N 1.746 122.205 120.500 -0.069 0.000 2.140 285 R HA -0.250 4.090 4.340 -0.000 0.000 0.250 285 R C 2.073 178.242 176.300 -0.219 0.000 1.150 285 R CA 2.237 58.253 56.100 -0.140 0.000 0.966 285 R CB -0.326 29.870 30.300 -0.172 0.000 0.869 285 R HN 0.325 nan 8.270 nan 0.000 0.445 286 N N 0.317 118.934 118.700 -0.138 0.000 2.013 286 N HA -0.196 4.544 4.740 -0.000 0.000 0.195 286 N C 1.561 177.070 175.510 -0.001 0.000 1.051 286 N CA 1.599 54.603 53.050 -0.076 0.000 0.851 286 N CB -0.601 37.871 38.487 -0.024 0.000 1.044 286 N HN 0.242 nan 8.380 nan 0.000 0.422 287 L N 0.633 121.868 121.223 0.019 0.000 2.127 287 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 287 L C 2.122 179.039 176.870 0.078 0.000 1.089 287 L CA 1.846 56.714 54.840 0.047 0.000 0.757 287 L CB -1.010 41.074 42.059 0.042 0.000 0.899 287 L HN 0.346 nan 8.230 nan 0.000 0.434 288 H N -1.197 117.862 119.070 -0.019 0.000 2.353 288 H HA -0.170 4.386 4.556 -0.000 0.000 0.300 288 H C 2.121 177.525 175.328 0.127 0.000 1.090 288 H CA 2.309 58.366 56.048 0.014 0.000 1.327 288 H CB -0.381 29.356 29.762 -0.042 0.000 1.383 288 H HN 0.622 nan 8.280 nan 0.000 0.508 289 H N -1.069 118.001 119.070 -0.001 0.000 2.489 289 H HA -0.081 4.475 4.556 -0.000 0.000 0.295 289 H C 1.880 177.230 175.328 0.036 0.000 1.082 289 H CA 0.963 57.032 56.048 0.035 0.000 1.295 289 H CB 0.223 30.017 29.762 0.054 0.000 1.380 289 H HN 0.378 nan 8.280 nan 0.000 0.548 290 I N -0.007 120.635 120.570 0.121 0.000 2.364 290 I HA -0.187 3.983 4.170 -0.000 0.000 0.241 290 I C 1.905 178.041 176.117 0.032 0.000 1.082 290 I CA 0.520 61.866 61.300 0.076 0.000 1.401 290 I CB -0.041 37.995 38.000 0.060 0.000 1.126 290 I HN 0.165 nan 8.210 nan 0.000 0.429 291 L N 1.181 122.413 121.223 0.014 0.000 2.349 291 L HA -0.074 4.266 4.340 -0.000 0.000 0.220 291 L C 1.061 177.920 176.870 -0.019 0.000 1.130 291 L CA 0.786 55.632 54.840 0.009 0.000 0.791 291 L CB -1.590 40.487 42.059 0.031 0.000 0.918 291 L HN 0.575 nan 8.230 nan 0.000 0.444 292 G N 0.805 109.555 108.800 -0.085 0.000 2.354 292 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.278 292 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.278 292 G C 0.514 175.381 174.900 -0.054 0.000 0.953 292 G CA 0.235 45.281 45.100 -0.090 0.000 1.346 292 G HN 0.558 nan 8.290 nan 0.000 0.467 293 G N -0.036 108.717 108.800 -0.078 0.000 3.993 293 G HA2 0.713 4.673 3.960 -0.000 0.000 0.294 293 G HA3 0.713 4.673 3.960 -0.000 0.000 0.294 293 G C 0.812 175.854 174.900 0.236 0.000 1.043 293 G CA 0.839 46.002 45.100 0.105 0.000 0.839 293 G HN 1.791 nan 8.290 nan 0.000 0.516 294 A N 0.199 123.126 122.820 0.179 0.000 2.613 294 A HA 0.331 4.651 4.320 -0.000 0.000 0.230 294 A C 0.098 177.773 177.584 0.152 0.000 1.051 294 A CA 0.183 52.371 52.037 0.252 0.000 0.754 294 A CB 0.378 19.482 19.000 0.174 0.000 0.979 294 A HN 0.898 nan 8.150 nan 0.000 0.510 295 L N 2.694 123.994 121.223 0.129 0.000 2.275 295 L HA 0.281 4.621 4.340 -0.000 0.000 0.288 295 L C 0.517 177.409 176.870 0.037 0.000 1.046 295 L CA -0.460 54.416 54.840 0.061 0.000 0.805 295 L CB 0.790 42.872 42.059 0.039 0.000 1.193 295 L HN 0.826 nan 8.230 nan 0.000 0.426 296 N N 5.697 124.406 118.700 0.015 0.000 2.458 296 N HA 0.043 4.783 4.740 -0.000 0.000 0.258 296 N C -1.926 173.582 175.510 -0.002 0.000 1.219 296 N CA -0.911 52.137 53.050 -0.004 0.000 0.902 296 N CB 1.475 39.954 38.487 -0.013 0.000 1.076 296 N HN 0.481 nan 8.380 nan 0.000 0.455 297 P HA -0.138 nan 4.420 nan 0.000 0.215 297 P C 0.976 178.292 177.300 0.025 0.000 1.157 297 P CA 1.327 64.425 63.100 -0.004 0.000 0.874 297 P CB 0.187 31.866 31.700 -0.035 0.000 0.790 298 N N -0.469 118.233 118.700 0.003 0.000 2.094 298 N HA -0.198 4.542 4.740 -0.000 0.000 0.191 298 N C 1.708 177.253 175.510 0.058 0.000 1.023 298 N CA 1.821 54.882 53.050 0.019 0.000 0.857 298 N CB -0.728 37.748 38.487 -0.017 0.000 1.013 298 N HN 0.098 nan 8.380 nan 0.000 0.426 299 A N 1.365 124.200 122.820 0.025 0.000 1.858 299 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 299 A C 2.476 180.071 177.584 0.019 0.000 1.190 299 A CA 2.075 54.120 52.037 0.014 0.000 0.617 299 A CB -1.013 17.985 19.000 -0.004 0.000 0.827 299 A HN 0.332 nan 8.150 nan 0.000 0.443 300 A N -1.402 121.431 122.820 0.023 0.000 1.927 300 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 300 A C 2.166 179.757 177.584 0.011 0.000 1.185 300 A CA 2.035 54.080 52.037 0.012 0.000 0.639 300 A CB -0.972 18.041 19.000 0.022 0.000 0.820 300 A HN 0.809 nan 8.150 nan 0.000 0.451 301 Y N 0.352 120.624 120.300 -0.045 0.000 2.114 301 Y HA -0.193 4.357 4.550 -0.000 0.000 0.284 301 Y C 2.078 177.942 175.900 -0.060 0.000 1.143 301 Y CA 1.920 59.990 58.100 -0.049 0.000 1.135 301 Y CB -0.404 38.026 38.460 -0.049 0.000 0.980 301 Y HN 0.224 nan 8.280 nan 0.000 0.499 302 L N -0.228 121.016 121.223 0.035 0.000 2.051 302 L HA -0.325 4.015 4.340 -0.000 0.000 0.214 302 L C 2.441 179.209 176.870 -0.169 0.000 1.076 302 L CA 1.933 56.734 54.840 -0.065 0.000 0.758 302 L CB -0.691 41.361 42.059 -0.012 0.000 0.890 302 L HN 0.366 nan 8.230 nan 0.000 0.433 303 I N -0.407 120.087 120.570 -0.126 0.000 2.202 303 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 303 I C 2.434 178.453 176.117 -0.164 0.000 1.091 303 I CA 1.344 62.576 61.300 -0.114 0.000 1.368 303 I CB -0.185 37.768 38.000 -0.079 0.000 1.058 303 I HN 0.158 nan 8.210 nan 0.000 0.410 304 I N 0.207 120.644 120.570 -0.222 0.000 2.194 304 I HA -0.339 3.831 4.170 -0.000 0.000 0.246 304 I C 2.781 178.707 176.117 -0.317 0.000 1.093 304 I CA 1.340 62.486 61.300 -0.258 0.000 1.355 304 I CB -0.499 37.322 38.000 -0.298 0.000 1.046 304 I HN 0.230 nan 8.210 nan 0.000 0.413 305 R N 0.913 121.136 120.500 -0.462 0.000 2.092 305 R HA -0.120 4.220 4.340 -0.000 0.000 0.231 305 R C 2.305 178.474 176.300 -0.219 0.000 1.119 305 R CA 1.556 57.415 56.100 -0.401 0.000 0.970 305 R CB -0.462 29.558 30.300 -0.467 0.000 0.864 305 R HN 0.453 nan 8.270 nan 0.000 0.440 306 G N 0.612 109.304 108.800 -0.180 0.000 2.404 306 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.215 306 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.215 306 G C 1.454 176.368 174.900 0.023 0.000 1.174 306 G CA 0.423 45.501 45.100 -0.036 0.000 0.780 306 G HN 0.210 nan 8.290 nan 0.000 0.537 307 M N 0.528 120.108 119.600 -0.034 0.000 2.530 307 M HA -0.013 4.467 4.480 -0.000 0.000 0.261 307 M C 2.177 178.468 176.300 -0.015 0.000 1.067 307 M CA 0.768 56.053 55.300 -0.026 0.000 1.071 307 M CB -0.273 32.281 32.600 -0.077 0.000 1.405 307 M HN 0.088 nan 8.290 nan 0.000 0.478 308 K N 0.253 120.633 120.400 -0.034 0.000 2.209 308 K HA -0.092 4.228 4.320 -0.000 0.000 0.204 308 K C 1.630 178.297 176.600 0.111 0.000 1.048 308 K CA 1.695 57.971 56.287 -0.019 0.000 0.940 308 K CB -0.384 32.082 32.500 -0.055 0.000 0.729 308 K HN 0.462 nan 8.250 nan 0.000 0.451 309 T N -1.743 112.887 114.554 0.128 0.000 3.296 309 T HA 0.149 4.499 4.350 -0.000 0.000 0.285 309 T C 1.238 176.035 174.700 0.161 0.000 1.014 309 T CA -0.422 61.761 62.100 0.138 0.000 0.920 309 T CB 0.071 68.983 68.868 0.072 0.000 1.143 309 T HN -0.113 nan 8.240 nan 0.000 0.522 310 L N 3.095 124.465 121.223 0.244 0.000 1.943 310 L HA -0.093 4.247 4.340 -0.000 0.000 0.215 310 L C 2.712 179.713 176.870 0.218 0.000 1.074 310 L CA 2.502 57.454 54.840 0.186 0.000 0.759 310 L CB -0.987 41.133 42.059 0.101 0.000 0.888 310 L HN 0.643 nan 8.230 nan 0.000 0.433 311 H N -0.604 118.462 119.070 -0.007 0.000 2.265 311 H HA -0.233 4.323 4.556 -0.000 0.000 0.293 311 H C 2.311 177.644 175.328 0.009 0.000 1.089 311 H CA 2.132 58.176 56.048 -0.007 0.000 1.244 311 H CB -1.531 28.228 29.762 -0.006 0.000 1.355 311 H HN 0.303 nan 8.280 nan 0.000 0.485 312 L N 0.897 121.813 121.223 -0.513 0.000 1.991 312 L HA -0.249 4.091 4.340 -0.000 0.000 0.221 312 L C 2.948 179.759 176.870 -0.099 0.000 1.079 312 L CA 2.202 56.834 54.840 -0.347 0.000 0.778 312 L CB -0.852 40.986 42.059 -0.370 0.000 0.893 312 L HN 0.334 nan 8.230 nan 0.000 0.437 313 R N -1.090 119.392 120.500 -0.030 0.000 2.082 313 R HA -0.151 4.189 4.340 -0.000 0.000 0.228 313 R C 2.157 178.496 176.300 0.064 0.000 1.140 313 R CA 1.586 57.711 56.100 0.041 0.000 0.920 313 R CB -0.749 29.598 30.300 0.079 0.000 0.828 313 R HN 0.165 nan 8.270 nan 0.000 0.430 314 V N 1.551 121.498 119.914 0.056 0.000 2.252 314 V HA -0.399 3.721 4.120 -0.000 0.000 0.255 314 V C 2.455 178.567 176.094 0.030 0.000 1.071 314 V CA 2.164 64.471 62.300 0.010 0.000 1.050 314 V CB -0.753 31.046 31.823 -0.041 0.000 0.654 314 V HN 0.445 nan 8.190 nan 0.000 0.448 315 Q N -0.830 118.985 119.800 0.025 0.000 1.967 315 Q HA -0.383 3.957 4.340 -0.000 0.000 0.210 315 Q C 2.423 178.448 176.000 0.041 0.000 1.005 315 Q CA 2.670 58.488 55.803 0.025 0.000 0.862 315 Q CB -0.317 28.426 28.738 0.007 0.000 0.939 315 Q HN 0.719 nan 8.270 nan 0.000 0.417 316 Q N 0.320 120.143 119.800 0.038 0.000 2.096 316 Q HA -0.265 4.075 4.340 -0.000 0.000 0.208 316 Q C 1.924 177.979 176.000 0.091 0.000 0.993 316 Q CA 2.387 58.222 55.803 0.053 0.000 0.862 316 Q CB -0.186 28.586 28.738 0.056 0.000 0.915 316 Q HN 0.396 nan 8.270 nan 0.000 0.416 317 Q N -0.376 119.505 119.800 0.134 0.000 2.030 317 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 317 Q C 2.028 178.147 176.000 0.199 0.000 0.986 317 Q CA 1.419 57.350 55.803 0.213 0.000 0.843 317 Q CB -0.472 28.439 28.738 0.288 0.000 0.904 317 Q HN 0.460 nan 8.270 nan 0.000 0.420 318 N N 0.710 119.509 118.700 0.165 0.000 2.037 318 N HA -0.149 4.591 4.740 -0.000 0.000 0.196 318 N C 1.945 177.560 175.510 0.175 0.000 1.034 318 N CA 1.744 54.917 53.050 0.205 0.000 0.861 318 N CB -0.444 38.126 38.487 0.138 0.000 1.039 318 N HN 0.138 nan 8.380 nan 0.000 0.427 319 S N 0.155 115.905 115.700 0.084 0.000 2.363 319 S HA -0.120 4.350 4.470 -0.000 0.000 0.218 319 S C 2.098 176.657 174.600 -0.068 0.000 1.035 319 S CA 1.832 60.033 58.200 0.002 0.000 1.043 319 S CB -1.011 62.163 63.200 -0.044 0.000 0.986 319 S HN 0.395 nan 8.310 nan 0.000 0.423 320 T N 2.861 117.385 114.554 -0.050 0.000 2.653 320 T HA -0.272 4.078 4.350 -0.000 0.000 0.267 320 T C 2.020 176.519 174.700 -0.335 0.000 1.037 320 T CA 1.645 63.707 62.100 -0.063 0.000 1.159 320 T CB -0.895 67.963 68.868 -0.016 0.000 0.859 320 T HN 0.507 nan 8.240 nan 0.000 0.449 321 A N 1.483 124.152 122.820 -0.252 0.000 1.842 321 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 321 A C 2.220 179.504 177.584 -0.500 0.000 1.206 321 A CA 1.884 53.737 52.037 -0.307 0.000 0.630 321 A CB -1.188 17.878 19.000 0.110 0.000 0.839 321 A HN 0.378 nan 8.150 nan 0.000 0.447 322 L N 0.303 121.325 121.223 -0.334 0.000 1.965 322 L HA -0.286 4.054 4.340 -0.000 0.000 0.226 322 L C 2.702 179.438 176.870 -0.224 0.000 1.083 322 L CA 2.658 57.349 54.840 -0.249 0.000 0.790 322 L CB -0.900 41.182 42.059 0.039 0.000 0.898 322 L HN 0.489 nan 8.230 nan 0.000 0.439 323 R N -1.276 119.118 120.500 -0.178 0.000 2.136 323 R HA -0.260 4.080 4.340 -0.000 0.000 0.242 323 R C 2.108 178.374 176.300 -0.056 0.000 1.131 323 R CA 1.937 57.949 56.100 -0.146 0.000 0.937 323 R CB -1.121 28.970 30.300 -0.347 0.000 0.863 323 R HN 0.398 nan 8.270 nan 0.000 0.435 324 M N 0.619 120.183 119.600 -0.061 0.000 2.106 324 M HA -0.135 4.345 4.480 -0.000 0.000 0.259 324 M C 2.511 178.699 176.300 -0.186 0.000 1.068 324 M CA 1.802 56.990 55.300 -0.187 0.000 1.100 324 M CB -1.350 30.883 32.600 -0.611 0.000 1.351 324 M HN 0.288 nan 8.290 nan 0.000 0.404 325 A N 0.263 122.942 122.820 -0.235 0.000 1.849 325 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 325 A C 2.045 179.562 177.584 -0.112 0.000 1.202 325 A CA 2.210 54.137 52.037 -0.183 0.000 0.629 325 A CB -0.938 17.860 19.000 -0.338 0.000 0.834 325 A HN 0.615 nan 8.150 nan 0.000 0.447 326 E N -0.357 119.782 120.200 -0.102 0.000 2.033 326 E HA -0.233 4.117 4.350 -0.000 0.000 0.199 326 E C 1.979 178.543 176.600 -0.061 0.000 1.011 326 E CA 1.534 57.893 56.400 -0.069 0.000 0.815 326 E CB -0.511 29.151 29.700 -0.064 0.000 0.755 326 E HN 0.694 nan 8.360 nan 0.000 0.451 327 I N 1.247 121.785 120.570 -0.053 0.000 2.185 327 I HA -0.339 3.831 4.170 -0.000 0.000 0.246 327 I C 2.551 178.638 176.117 -0.049 0.000 1.088 327 I CA 1.202 62.482 61.300 -0.033 0.000 1.347 327 I CB -0.349 37.644 38.000 -0.012 0.000 1.041 327 I HN 0.144 nan 8.210 nan 0.000 0.415 328 L N 0.184 121.337 121.223 -0.115 0.000 2.005 328 L HA -0.231 4.109 4.340 -0.000 0.000 0.207 328 L C 2.672 179.482 176.870 -0.099 0.000 1.072 328 L CA 1.733 56.461 54.840 -0.187 0.000 0.744 328 L CB -0.597 41.245 42.059 -0.360 0.000 0.895 328 L HN 0.308 nan 8.230 nan 0.000 0.433 329 E N 0.464 120.619 120.200 -0.074 0.000 2.086 329 E HA -0.289 4.061 4.350 -0.000 0.000 0.200 329 E C 2.033 178.609 176.600 -0.040 0.000 1.012 329 E CA 1.741 58.113 56.400 -0.046 0.000 0.812 329 E CB -0.063 29.611 29.700 -0.045 0.000 0.743 329 E HN 0.449 nan 8.360 nan 0.000 0.453 330 A N 0.723 123.522 122.820 -0.036 0.000 2.015 330 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 330 A C 1.179 178.745 177.584 -0.029 0.000 1.163 330 A CA 0.639 52.653 52.037 -0.038 0.000 0.646 330 A CB -0.629 18.346 19.000 -0.041 0.000 0.806 330 A HN 0.467 nan 8.150 nan 0.000 0.448 331 H N 0.713 119.726 119.070 -0.095 0.000 2.897 331 H HA 0.061 4.617 4.556 -0.000 0.000 0.347 331 H C -1.397 173.882 175.328 -0.081 0.000 1.068 331 H CA -0.736 55.256 56.048 -0.095 0.000 1.426 331 H CB 1.208 30.892 29.762 -0.130 0.000 1.410 331 H HN 0.137 nan 8.280 nan 0.000 0.597 332 P HA -0.093 nan 4.420 nan 0.000 0.215 332 P C 0.941 178.288 177.300 0.079 0.000 1.157 332 P CA 1.194 64.252 63.100 -0.070 0.000 0.859 332 P CB 0.367 31.972 31.700 -0.160 0.000 0.786 333 K N -0.474 120.078 120.400 0.253 0.000 2.585 333 K HA 0.037 4.357 4.320 -0.000 0.000 0.194 333 K C 0.279 176.930 176.600 0.084 0.000 1.037 333 K CA 0.280 56.666 56.287 0.165 0.000 0.964 333 K CB -0.382 32.212 32.500 0.156 0.000 0.787 333 K HN 0.013 nan 8.250 nan 0.000 0.488 334 V N 1.325 121.305 119.914 0.110 0.000 2.334 334 V HA 0.157 4.277 4.120 -0.000 0.000 0.267 334 V C 1.122 177.261 176.094 0.075 0.000 1.040 334 V CA -0.341 61.990 62.300 0.052 0.000 0.866 334 V CB 1.182 32.988 31.823 -0.029 0.000 1.019 334 V HN 0.179 nan 8.190 nan 0.000 0.468 335 R N 2.568 123.134 120.500 0.110 0.000 2.062 335 R HA -0.043 4.297 4.340 -0.000 0.000 0.231 335 R C 0.682 177.044 176.300 0.103 0.000 1.136 335 R CA 1.274 57.433 56.100 0.098 0.000 0.948 335 R CB 0.172 30.548 30.300 0.127 0.000 0.845 335 R HN 0.747 nan 8.270 nan 0.000 0.430 336 H N -1.546 117.560 119.070 0.060 0.000 3.016 336 H HA 0.461 5.017 4.556 -0.000 0.000 0.362 336 H C -1.762 173.569 175.328 0.005 0.000 1.233 336 H CA -0.859 55.165 56.048 -0.041 0.000 1.124 336 H CB 1.955 31.651 29.762 -0.111 0.000 1.850 336 H HN -0.091 nan 8.280 nan 0.000 0.549 337 V N 3.900 124.054 119.914 0.400 0.000 2.686 337 V HA 0.294 4.414 4.120 -0.000 0.000 0.306 337 V C -1.286 174.821 176.094 0.021 0.000 1.065 337 V CA -0.672 61.769 62.300 0.235 0.000 0.894 337 V CB 1.766 33.695 31.823 0.177 0.000 1.004 337 V HN 0.593 nan 8.190 nan 0.000 0.424 338 Y N 4.293 124.775 120.300 0.303 0.000 2.335 338 Y HA 0.760 5.310 4.550 -0.000 0.000 0.338 338 Y C -0.635 175.533 175.900 0.446 0.000 0.977 338 Y CA -0.901 57.374 58.100 0.292 0.000 1.114 338 Y CB 1.579 40.168 38.460 0.215 0.000 1.182 338 Y HN 0.631 nan 8.280 nan 0.000 0.463 339 Y N 4.966 125.537 120.300 0.451 0.000 2.243 339 Y HA 0.243 4.793 4.550 -0.000 0.000 0.315 339 Y C -2.546 173.425 175.900 0.118 0.000 1.286 339 Y CA -2.414 55.843 58.100 0.262 0.000 1.230 339 Y CB 1.797 40.356 38.460 0.165 0.000 1.295 339 Y HN 0.281 nan 8.280 nan 0.000 0.401 340 P HA -0.126 nan 4.420 nan 0.000 0.218 340 P C 1.457 178.400 177.300 -0.595 0.000 1.146 340 P CA 2.381 65.128 63.100 -0.589 0.000 0.820 340 P CB 0.257 31.768 31.700 -0.315 0.000 0.778 341 G N -0.778 107.315 108.800 -1.178 0.000 2.432 341 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.219 341 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.219 341 G C 0.588 175.241 174.900 -0.412 0.000 1.135 341 G CA 0.277 44.548 45.100 -1.381 0.000 0.767 341 G HN 0.225 nan 8.290 nan 0.000 0.550 342 L N 0.127 121.266 121.223 -0.140 0.000 2.453 342 L HA 0.173 4.513 4.340 -0.000 0.000 0.261 342 L C 1.694 178.223 176.870 -0.568 0.000 1.179 342 L CA -0.509 54.208 54.840 -0.204 0.000 0.813 342 L CB 0.760 42.816 42.059 -0.005 0.000 1.110 342 L HN 0.156 nan 8.230 nan 0.000 0.466 343 Q N 0.424 119.879 119.800 -0.575 0.000 2.245 343 Q HA -0.068 4.272 4.340 -0.000 0.000 0.201 343 Q C 1.961 177.853 176.000 -0.180 0.000 0.955 343 Q CA 1.252 56.700 55.803 -0.592 0.000 0.870 343 Q CB 0.011 28.566 28.738 -0.306 0.000 0.945 343 Q HN 0.819 nan 8.270 nan 0.000 0.461 344 S N 0.505 116.142 115.700 -0.105 0.000 2.465 344 S HA -0.124 4.346 4.470 -0.000 0.000 0.241 344 S C 0.810 175.444 174.600 0.057 0.000 1.000 344 S CA 0.516 58.697 58.200 -0.031 0.000 0.964 344 S CB -0.416 62.751 63.200 -0.055 0.000 0.763 344 S HN 0.374 nan 8.310 nan 0.000 0.512 345 H N 3.130 122.213 119.070 0.022 0.000 2.722 345 H HA 0.160 4.716 4.556 -0.000 0.000 0.328 345 H C -1.843 173.581 175.328 0.161 0.000 1.067 345 H CA -1.819 54.296 56.048 0.112 0.000 1.447 345 H CB 1.130 30.969 29.762 0.127 0.000 1.469 345 H HN -0.057 nan 8.280 nan 0.000 0.544 346 P HA -0.201 nan 4.420 nan 0.000 0.214 346 P C 0.677 178.234 177.300 0.428 0.000 1.169 346 P CA 1.631 64.861 63.100 0.217 0.000 0.908 346 P CB 0.273 32.023 31.700 0.083 0.000 0.791 347 E N -1.697 118.808 120.200 0.509 0.000 2.403 347 E HA -0.078 4.272 4.350 -0.000 0.000 0.188 347 E C 1.401 178.078 176.600 0.129 0.000 1.056 347 E CA 0.022 56.567 56.400 0.242 0.000 0.892 347 E CB -1.062 28.701 29.700 0.105 0.000 1.049 347 E HN 0.431 nan 8.360 nan 0.000 0.465 348 H N 3.350 122.583 119.070 0.271 0.000 2.325 348 H HA -0.239 4.317 4.556 -0.000 0.000 0.293 348 H C 2.138 177.550 175.328 0.139 0.000 1.106 348 H CA 2.776 58.906 56.048 0.137 0.000 1.247 348 H CB -0.131 29.727 29.762 0.160 0.000 1.359 348 H HN 0.421 nan 8.280 nan 0.000 0.488 349 H N -0.371 118.687 119.070 -0.021 0.000 2.352 349 H HA -0.120 4.436 4.556 -0.000 0.000 0.299 349 H C 2.460 177.744 175.328 -0.074 0.000 1.097 349 H CA 1.696 57.696 56.048 -0.080 0.000 1.311 349 H CB -1.084 28.691 29.762 0.021 0.000 1.377 349 H HN 0.515 nan 8.280 nan 0.000 0.504 350 I N 1.423 121.619 120.570 -0.623 0.000 2.226 350 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 350 I C 3.105 179.102 176.117 -0.199 0.000 1.100 350 I CA 1.076 62.148 61.300 -0.380 0.000 1.374 350 I CB -0.607 37.156 38.000 -0.394 0.000 1.057 350 I HN 0.310 nan 8.210 nan 0.000 0.413 351 A N 1.623 124.340 122.820 -0.171 0.000 1.892 351 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 351 A C 2.357 179.908 177.584 -0.056 0.000 1.188 351 A CA 2.031 54.031 52.037 -0.063 0.000 0.631 351 A CB -0.554 18.494 19.000 0.080 0.000 0.822 351 A HN 0.409 nan 8.150 nan 0.000 0.447 352 K N -0.057 120.293 120.400 -0.083 0.000 2.057 352 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 352 K C 2.152 178.709 176.600 -0.072 0.000 1.050 352 K CA 1.571 57.824 56.287 -0.056 0.000 0.935 352 K CB -0.233 32.203 32.500 -0.107 0.000 0.715 352 K HN 0.742 nan 8.250 nan 0.000 0.439 353 K N 1.693 122.048 120.400 -0.076 0.000 2.148 353 K HA -0.200 4.120 4.320 -0.000 0.000 0.204 353 K C 1.970 178.532 176.600 -0.063 0.000 1.050 353 K CA 1.696 57.951 56.287 -0.054 0.000 0.942 353 K CB -0.002 32.474 32.500 -0.040 0.000 0.724 353 K HN 0.289 nan 8.250 nan 0.000 0.446 354 Q N -0.433 119.316 119.800 -0.086 0.000 2.378 354 Q HA 0.251 4.591 4.340 -0.000 0.000 0.229 354 Q C 0.577 176.508 176.000 -0.115 0.000 0.882 354 Q CA -0.222 55.532 55.803 -0.082 0.000 0.936 354 Q CB 0.209 28.907 28.738 -0.067 0.000 1.092 354 Q HN 0.195 nan 8.270 nan 0.000 0.535 355 M N 1.185 120.680 119.600 -0.175 0.000 2.613 355 M HA 0.273 4.753 4.480 -0.000 0.000 0.301 355 M C 0.411 176.525 176.300 -0.309 0.000 1.205 355 M CA -0.038 55.103 55.300 -0.266 0.000 0.950 355 M CB 1.948 34.304 32.600 -0.407 0.000 1.585 355 M HN 0.150 nan 8.290 nan 0.000 0.490 356 T N -2.790 111.568 114.554 -0.327 0.000 3.043 356 T HA 0.470 4.820 4.350 -0.000 0.000 0.272 356 T C 0.239 174.729 174.700 -0.350 0.000 0.990 356 T CA 0.080 62.022 62.100 -0.264 0.000 0.897 356 T CB 0.203 68.984 68.868 -0.144 0.000 1.111 356 T HN 0.824 nan 8.240 nan 0.000 0.529 357 G N -0.019 108.445 108.800 -0.560 0.000 2.721 357 G HA2 0.570 4.530 3.960 -0.000 0.000 0.296 357 G HA3 0.570 4.530 3.960 -0.000 0.000 0.296 357 G C -1.206 173.148 174.900 -0.909 0.000 1.383 357 G CA -0.884 43.906 45.100 -0.516 0.000 0.788 357 G HN 0.106 nan 8.290 nan 0.000 0.500 358 F N 0.584 120.524 119.950 -0.017 0.000 2.837 358 F HA 0.527 5.054 4.527 -0.000 0.000 0.328 358 F C 1.177 176.953 175.800 -0.040 0.000 1.173 358 F CA 0.060 57.962 58.000 -0.165 0.000 1.160 358 F CB 0.959 39.681 39.000 -0.463 0.000 1.115 358 F HN 1.164 nan 8.300 nan 0.000 0.512 359 G N 0.673 109.573 108.800 0.168 0.000 2.796 359 G HA2 0.018 3.978 3.960 -0.000 0.000 0.226 359 G HA3 0.018 3.978 3.960 -0.000 0.000 0.226 359 G C 0.730 175.898 174.900 0.447 0.000 1.381 359 G CA -0.360 44.871 45.100 0.219 0.000 0.867 359 G HN 0.700 nan 8.290 nan 0.000 0.552 360 G N -0.668 108.452 108.800 0.534 0.000 3.519 360 G HA2 0.708 4.668 3.960 -0.000 0.000 0.269 360 G HA3 0.708 4.668 3.960 -0.000 0.000 0.269 360 G C 0.451 175.764 174.900 0.688 0.000 1.028 360 G CA 1.257 46.731 45.100 0.623 0.000 0.809 360 G HN 1.890 nan 8.290 nan 0.000 0.521 361 A N 0.296 123.493 122.820 0.628 0.000 2.292 361 A HA 0.773 5.093 4.320 -0.000 0.000 0.319 361 A C -0.968 176.876 177.584 0.433 0.000 1.206 361 A CA -0.421 51.875 52.037 0.431 0.000 0.835 361 A CB 1.763 20.951 19.000 0.315 0.000 1.164 361 A HN 0.319 nan 8.150 nan 0.000 0.505 362 V N 1.905 122.018 119.914 0.331 0.000 2.686 362 V HA 0.505 4.625 4.120 -0.000 0.000 0.306 362 V C 0.018 176.330 176.094 0.364 0.000 1.065 362 V CA -0.443 62.104 62.300 0.413 0.000 0.894 362 V CB 2.134 34.229 31.823 0.454 0.000 1.004 362 V HN 0.909 nan 8.190 nan 0.000 0.424 363 S N 4.347 120.273 115.700 0.378 0.000 2.537 363 S HA 0.960 5.430 4.470 -0.000 0.000 0.301 363 S C -0.975 173.976 174.600 0.585 0.000 1.092 363 S CA -0.458 57.903 58.200 0.269 0.000 1.048 363 S CB 1.323 64.540 63.200 0.029 0.000 1.053 363 S HN 0.730 nan 8.310 nan 0.000 0.501 364 F N -0.418 119.734 119.950 0.337 0.000 2.688 364 F HA 0.535 5.062 4.527 -0.000 0.000 0.308 364 F C -1.102 174.867 175.800 0.281 0.000 1.117 364 F CA -1.062 57.149 58.000 0.352 0.000 0.976 364 F CB 0.814 39.955 39.000 0.235 0.000 1.291 364 F HN 0.395 nan 8.300 nan 0.000 0.439 365 E N 2.537 123.003 120.200 0.443 0.000 2.197 365 E HA 0.553 4.903 4.350 -0.000 0.000 0.281 365 E C -0.966 175.813 176.600 0.299 0.000 0.995 365 E CA -1.170 55.401 56.400 0.286 0.000 0.808 365 E CB 2.706 32.578 29.700 0.286 0.000 1.093 365 E HN 0.477 nan 8.360 nan 0.000 0.394 366 V N 2.105 122.143 119.914 0.207 0.000 2.567 366 V HA -0.014 4.106 4.120 -0.000 0.000 0.289 366 V C 0.289 176.443 176.094 0.100 0.000 1.049 366 V CA -0.446 61.941 62.300 0.145 0.000 0.969 366 V CB 1.381 33.254 31.823 0.083 0.000 0.995 366 V HN 0.711 nan 8.190 nan 0.000 0.471 367 D N 3.078 123.520 120.400 0.070 0.000 2.662 367 D HA 0.426 5.066 4.640 -0.000 0.000 0.228 367 D C 0.392 176.724 176.300 0.052 0.000 1.093 367 D CA 0.898 54.934 54.000 0.061 0.000 1.075 367 D CB -0.482 40.347 40.800 0.049 0.000 1.122 367 D HN 0.795 nan 8.370 nan 0.000 0.475 368 G N 1.174 110.012 108.800 0.063 0.000 2.570 368 G HA2 0.303 4.263 3.960 -0.000 0.000 0.310 368 G HA3 0.303 4.263 3.960 -0.000 0.000 0.310 368 G C -1.489 173.450 174.900 0.066 0.000 1.266 368 G CA -0.652 44.484 45.100 0.060 0.000 0.825 368 G HN 0.301 nan 8.290 nan 0.000 0.483 369 D N -0.598 119.841 120.400 0.065 0.000 2.449 369 D HA 0.295 4.935 4.640 -0.000 0.000 0.250 369 D C 1.512 177.856 176.300 0.074 0.000 1.050 369 D CA -0.799 53.241 54.000 0.068 0.000 1.024 369 D CB 1.511 42.347 40.800 0.061 0.000 1.218 369 D HN 0.348 nan 8.370 nan 0.000 0.566 370 L N 0.059 121.331 121.223 0.081 0.000 2.017 370 L HA -0.252 4.088 4.340 -0.000 0.000 0.234 370 L C 2.116 179.021 176.870 0.059 0.000 1.097 370 L CA 1.836 56.725 54.840 0.083 0.000 0.816 370 L CB -0.850 41.280 42.059 0.119 0.000 0.914 370 L HN 0.508 nan 8.230 nan 0.000 0.444 371 L N -0.266 120.991 121.223 0.056 0.000 1.990 371 L HA -0.260 4.080 4.340 -0.000 0.000 0.213 371 L C 2.643 179.542 176.870 0.048 0.000 1.072 371 L CA 2.528 57.392 54.840 0.040 0.000 0.755 371 L CB -1.529 40.555 42.059 0.042 0.000 0.889 371 L HN 0.413 nan 8.230 nan 0.000 0.432 372 T N -0.800 113.791 114.554 0.061 0.000 2.652 372 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 372 T C 1.810 176.576 174.700 0.109 0.000 1.039 372 T CA 2.089 64.235 62.100 0.076 0.000 1.153 372 T CB -0.272 68.638 68.868 0.070 0.000 0.863 372 T HN 0.386 nan 8.240 nan 0.000 0.428 373 T N 2.104 116.725 114.554 0.113 0.000 2.653 373 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 373 T C 2.292 177.092 174.700 0.166 0.000 1.035 373 T CA 1.478 63.676 62.100 0.164 0.000 1.154 373 T CB -0.726 68.213 68.868 0.119 0.000 0.862 373 T HN 0.463 nan 8.240 nan 0.000 0.441 374 A N 1.543 124.407 122.820 0.072 0.000 1.892 374 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 374 A C 2.241 179.842 177.584 0.029 0.000 1.188 374 A CA 1.999 54.043 52.037 0.012 0.000 0.631 374 A CB -0.648 18.334 19.000 -0.030 0.000 0.822 374 A HN 0.428 nan 8.150 nan 0.000 0.447 375 K N -1.626 118.812 120.400 0.063 0.000 2.127 375 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 375 K C 1.753 178.427 176.600 0.124 0.000 1.047 375 K CA 1.826 58.157 56.287 0.072 0.000 0.927 375 K CB -0.354 32.196 32.500 0.082 0.000 0.716 375 K HN 0.535 nan 8.250 nan 0.000 0.450 376 F N 1.331 121.294 119.950 0.021 0.000 2.031 376 F HA -0.214 4.313 4.527 -0.000 0.000 0.295 376 F C 2.081 177.901 175.800 0.034 0.000 1.133 376 F CA 1.764 59.789 58.000 0.041 0.000 1.188 376 F CB -1.125 37.919 39.000 0.074 0.000 0.974 376 F HN -0.114 nan 8.300 nan 0.000 0.473 377 V N -0.139 119.502 119.914 -0.455 0.000 2.380 377 V HA -0.270 3.850 4.120 -0.000 0.000 0.251 377 V C 2.008 177.912 176.094 -0.317 0.000 1.063 377 V CA 2.616 64.573 62.300 -0.571 0.000 1.055 377 V CB -1.121 30.495 31.823 -0.345 0.000 0.657 377 V HN 0.329 nan 8.190 nan 0.000 0.455 378 D N 0.824 121.122 120.400 -0.170 0.000 2.218 378 D HA -0.025 4.615 4.640 -0.000 0.000 0.204 378 D C 2.189 178.434 176.300 -0.092 0.000 0.976 378 D CA 1.691 55.625 54.000 -0.110 0.000 0.853 378 D CB -0.231 40.533 40.800 -0.059 0.000 0.939 378 D HN 0.665 nan 8.370 nan 0.000 0.481 379 A N 0.154 122.926 122.820 -0.080 0.000 1.930 379 A HA 0.028 4.348 4.320 -0.000 0.000 0.215 379 A C 1.186 178.734 177.584 -0.059 0.000 1.176 379 A CA 0.123 52.144 52.037 -0.028 0.000 0.632 379 A CB -0.487 18.553 19.000 0.067 0.000 0.819 379 A HN 0.186 nan 8.150 nan 0.000 0.445 380 L N 0.230 121.367 121.223 -0.144 0.000 2.543 380 L HA -0.042 4.298 4.340 -0.000 0.000 0.285 380 L C 1.226 178.033 176.870 -0.106 0.000 1.236 380 L CA 0.206 54.973 54.840 -0.122 0.000 0.871 380 L CB 0.309 42.239 42.059 -0.215 0.000 1.121 380 L HN 0.310 nan 8.230 nan 0.000 0.501 381 K N 2.806 123.162 120.400 -0.074 0.000 2.425 381 K HA 0.245 4.565 4.320 -0.000 0.000 0.201 381 K C 1.320 177.841 176.600 -0.132 0.000 1.128 381 K CA 0.312 56.543 56.287 -0.093 0.000 1.000 381 K CB 0.821 33.288 32.500 -0.056 0.000 0.961 381 K HN 0.547 nan 8.250 nan 0.000 0.555 382 I N 2.004 122.511 120.570 -0.105 0.000 2.685 382 I HA 0.025 4.195 4.170 -0.000 0.000 0.251 382 I C -1.601 174.388 176.117 -0.213 0.000 1.102 382 I CA -0.545 60.681 61.300 -0.123 0.000 1.442 382 I CB -0.539 37.459 38.000 -0.003 0.000 1.194 382 I HN -0.057 nan 8.210 nan 0.000 0.448 383 P HA -0.025 nan 4.420 nan 0.000 0.272 383 P C -1.380 175.759 177.300 -0.270 0.000 1.223 383 P CA 0.503 63.482 63.100 -0.202 0.000 0.784 383 P CB 0.306 31.770 31.700 -0.392 0.000 0.923 384 Y N 0.419 120.632 120.300 -0.144 0.000 2.310 384 Y HA 0.317 4.867 4.550 -0.000 0.000 0.326 384 Y C 1.099 176.901 175.900 -0.163 0.000 1.151 384 Y CA -0.437 57.588 58.100 -0.125 0.000 1.195 384 Y CB 0.762 39.170 38.460 -0.087 0.000 1.210 384 Y HN 0.136 nan 8.280 nan 0.000 0.483 385 I N 3.840 124.420 120.570 0.017 0.000 2.294 385 I HA 0.515 4.685 4.170 -0.000 0.000 0.295 385 I C 0.048 176.145 176.117 -0.033 0.000 1.098 385 I CA 0.134 61.396 61.300 -0.064 0.000 1.277 385 I CB -0.398 37.549 38.000 -0.088 0.000 1.434 385 I HN 0.674 nan 8.210 nan 0.000 0.498 386 A N 7.376 130.169 122.820 -0.044 0.000 2.544 386 A HA 0.729 5.049 4.320 -0.000 0.000 0.291 386 A C -2.848 174.721 177.584 -0.026 0.000 1.055 386 A CA -1.022 50.992 52.037 -0.038 0.000 0.651 386 A CB 0.923 19.897 19.000 -0.044 0.000 1.296 386 A HN 0.343 nan 8.150 nan 0.000 0.431 387 P HA 0.431 nan 4.420 nan 0.000 0.327 387 P C 0.569 177.890 177.300 0.036 0.000 1.342 387 P CA 0.979 64.097 63.100 0.030 0.000 0.761 387 P CB 0.164 31.878 31.700 0.023 0.000 1.675 388 S N -2.329 113.402 115.700 0.051 0.000 3.639 388 S HA -0.045 4.425 4.470 -0.000 0.000 0.692 388 S C -0.699 173.911 174.600 0.016 0.000 2.071 388 S CA 0.799 58.930 58.200 -0.116 0.000 2.168 388 S CB -1.328 61.757 63.200 -0.191 0.000 0.330 388 S HN 0.582 nan 8.310 nan 0.000 1.393 389 F N -2.632 117.201 119.950 -0.195 0.000 2.944 389 F HA 0.625 5.152 4.527 -0.000 0.000 0.324 389 F C 0.870 176.393 175.800 -0.461 0.000 1.151 389 F CA -0.062 57.802 58.000 -0.228 0.000 0.883 389 F CB 0.599 39.517 39.000 -0.137 0.000 1.341 389 F HN 1.768 nan 8.300 nan 0.000 0.456 390 G N -0.505 108.116 108.800 -0.298 0.000 2.194 390 G HA2 0.170 4.130 3.960 -0.000 0.000 0.236 390 G HA3 0.170 4.130 3.960 -0.000 0.000 0.236 390 G C 0.389 175.116 174.900 -0.288 0.000 0.987 390 G CA 0.044 44.615 45.100 -0.882 0.000 0.635 390 G HN 1.755 nan 8.290 nan 0.000 0.520 391 G N -1.253 107.449 108.800 -0.164 0.000 2.562 391 G HA2 0.418 4.378 3.960 -0.000 0.000 0.275 391 G HA3 0.418 4.378 3.960 -0.000 0.000 0.275 391 G C 1.330 176.212 174.900 -0.031 0.000 1.196 391 G CA 0.435 45.474 45.100 -0.102 0.000 0.908 391 G HN 0.640 nan 8.290 nan 0.000 0.524 392 C N -0.443 118.793 119.300 -0.106 0.000 2.413 392 C HA -0.004 4.456 4.460 -0.000 0.000 0.277 392 C C 1.283 176.305 174.990 0.053 0.000 1.265 392 C CA 0.637 59.625 59.018 -0.051 0.000 1.752 392 C CB -0.976 26.678 27.740 -0.143 0.000 1.998 392 C HN 0.661 nan 8.230 nan 0.000 0.489 393 E N 1.033 121.271 120.200 0.063 0.000 2.313 393 E HA 0.266 4.616 4.350 -0.000 0.000 0.276 393 E C 0.122 176.823 176.600 0.168 0.000 1.031 393 E CA 0.141 56.632 56.400 0.152 0.000 0.857 393 E CB 0.556 30.384 29.700 0.213 0.000 1.040 393 E HN 0.202 nan 8.360 nan 0.000 0.408 394 S N 2.029 117.845 115.700 0.194 0.000 2.576 394 S HA 0.356 4.826 4.470 -0.000 0.000 0.276 394 S C 0.155 174.791 174.600 0.060 0.000 1.339 394 S CA -0.231 58.082 58.200 0.188 0.000 1.039 394 S CB 0.182 63.557 63.200 0.292 0.000 0.902 394 S HN 0.317 nan 8.310 nan 0.000 0.516 395 I N 1.851 122.373 120.570 -0.080 0.000 2.769 395 I HA 0.562 4.732 4.170 -0.000 0.000 0.298 395 I C -0.857 174.983 176.117 -0.462 0.000 1.128 395 I CA -0.986 60.213 61.300 -0.169 0.000 1.031 395 I CB 2.151 40.132 38.000 -0.033 0.000 1.235 395 I HN 0.349 nan 8.210 nan 0.000 0.423 396 V N 0.434 120.088 119.914 -0.433 0.000 3.130 396 V HA 0.860 4.980 4.120 -0.000 0.000 0.310 396 V C -1.491 174.445 176.094 -0.264 0.000 1.158 396 V CA -0.536 61.465 62.300 -0.499 0.000 1.029 396 V CB 2.288 33.720 31.823 -0.650 0.000 1.057 396 V HN 0.906 nan 8.190 nan 0.000 0.436 397 D N 0.754 121.024 120.400 -0.217 0.000 2.683 397 D HA 0.210 4.850 4.640 -0.000 0.000 0.246 397 D C -1.460 174.766 176.300 -0.123 0.000 1.238 397 D CA -0.487 53.429 54.000 -0.140 0.000 0.759 397 D CB 2.251 43.003 40.800 -0.080 0.000 1.349 397 D HN 0.623 nan 8.370 nan 0.000 0.426 398 Q N 1.061 120.807 119.800 -0.090 0.000 2.644 398 Q HA 0.301 4.641 4.340 -0.000 0.000 0.245 398 Q C -1.818 174.178 176.000 -0.007 0.000 1.064 398 Q CA -1.994 53.772 55.803 -0.063 0.000 0.860 398 Q CB 1.462 30.161 28.738 -0.065 0.000 1.145 398 Q HN 0.183 nan 8.270 nan 0.000 0.515 399 P HA -0.359 nan 4.420 nan 0.000 0.226 399 P C 0.937 178.379 177.300 0.236 0.000 1.154 399 P CA 2.185 65.355 63.100 0.116 0.000 0.918 399 P CB 0.217 31.926 31.700 0.015 0.000 0.790 400 A N -1.580 121.325 122.820 0.143 0.000 1.927 400 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 400 A C 2.208 180.019 177.584 0.379 0.000 1.185 400 A CA 2.286 54.464 52.037 0.235 0.000 0.639 400 A CB -1.462 17.651 19.000 0.187 0.000 0.820 400 A HN 0.234 nan 8.150 nan 0.000 0.451 401 I N -2.977 117.712 120.570 0.199 0.000 2.681 401 I HA -0.028 4.142 4.170 -0.000 0.000 0.247 401 I C 2.375 178.536 176.117 0.073 0.000 1.091 401 I CA 0.836 62.179 61.300 0.072 0.000 1.442 401 I CB -0.352 37.468 38.000 -0.299 0.000 1.219 401 I HN 0.241 nan 8.210 nan 0.000 0.451 402 M N 1.440 121.051 119.600 0.018 0.000 2.128 402 M HA -0.256 4.224 4.480 -0.000 0.000 0.253 402 M C 1.525 177.833 176.300 0.014 0.000 1.079 402 M CA 2.141 57.441 55.300 0.001 0.000 1.082 402 M CB -0.588 32.010 32.600 -0.003 0.000 1.335 402 M HN 0.357 nan 8.290 nan 0.000 0.401 403 S N -3.691 112.039 115.700 0.050 0.000 3.101 403 S HA 0.252 4.722 4.470 -0.000 0.000 0.252 403 S C 0.190 174.602 174.600 -0.313 0.000 0.920 403 S CA -0.610 57.514 58.200 -0.127 0.000 1.158 403 S CB -0.499 62.550 63.200 -0.251 0.000 1.125 403 S HN 0.481 nan 8.310 nan 0.000 0.608 404 Y N -0.808 119.554 120.300 0.104 0.000 2.666 404 Y HA 0.371 4.921 4.550 -0.000 0.000 0.260 404 Y C 1.149 177.158 175.900 0.182 0.000 1.089 404 Y CA -1.117 57.054 58.100 0.119 0.000 1.246 404 Y CB 0.149 38.675 38.460 0.111 0.000 1.353 404 Y HN 0.481 nan 8.280 nan 0.000 0.558 405 W N 2.905 124.266 121.300 0.102 0.000 2.387 405 W HA -0.188 4.472 4.660 -0.000 0.000 0.272 405 W C 1.175 177.723 176.519 0.049 0.000 1.224 405 W CA 1.974 59.359 57.345 0.066 0.000 1.210 405 W CB 0.227 29.707 29.460 0.033 0.000 1.125 405 W HN 0.338 nan 8.180 nan 0.000 0.572 406 D N 0.251 120.703 120.400 0.087 0.000 2.348 406 D HA -0.103 4.537 4.640 -0.000 0.000 0.216 406 D C 0.900 177.169 176.300 -0.052 0.000 0.970 406 D CA 0.732 54.722 54.000 -0.015 0.000 0.889 406 D CB -0.504 40.301 40.800 0.008 0.000 0.912 406 D HN 0.140 nan 8.370 nan 0.000 0.524 407 L N 0.936 122.152 121.223 -0.012 0.000 2.365 407 L HA 0.253 4.593 4.340 -0.000 0.000 0.267 407 L C 0.760 177.573 176.870 -0.096 0.000 1.033 407 L CA -0.946 53.895 54.840 0.002 0.000 0.802 407 L CB 1.705 43.850 42.059 0.144 0.000 1.267 407 L HN -0.019 nan 8.230 nan 0.000 0.457 408 S N -0.428 115.226 115.700 -0.076 0.000 2.601 408 S HA 0.047 4.517 4.470 -0.000 0.000 0.271 408 S C 0.574 175.125 174.600 -0.083 0.000 1.305 408 S CA -0.543 57.591 58.200 -0.110 0.000 1.022 408 S CB 1.554 64.706 63.200 -0.080 0.000 0.940 408 S HN 0.656 nan 8.310 nan 0.000 0.525 409 Q N 2.398 122.140 119.800 -0.096 0.000 2.217 409 Q HA -0.199 4.141 4.340 -0.000 0.000 0.209 409 Q C 1.713 177.693 176.000 -0.034 0.000 0.988 409 Q CA 2.578 58.352 55.803 -0.048 0.000 0.878 409 Q CB -0.657 28.058 28.738 -0.037 0.000 0.909 409 Q HN 0.850 nan 8.270 nan 0.000 0.424 410 S N 0.381 116.053 115.700 -0.047 0.000 2.325 410 S HA -0.081 4.389 4.470 -0.000 0.000 0.214 410 S C 1.498 176.055 174.600 -0.073 0.000 1.031 410 S CA 0.843 59.013 58.200 -0.051 0.000 0.972 410 S CB -0.560 62.611 63.200 -0.048 0.000 0.908 410 S HN 0.421 nan 8.310 nan 0.000 0.453 411 D N 1.340 121.695 120.400 -0.074 0.000 2.228 411 D HA -0.075 4.565 4.640 -0.000 0.000 0.203 411 D C 2.042 178.268 176.300 -0.124 0.000 0.988 411 D CA 0.718 54.655 54.000 -0.106 0.000 0.864 411 D CB -0.217 40.555 40.800 -0.046 0.000 0.928 411 D HN 0.316 nan 8.370 nan 0.000 0.469 412 R N 0.427 120.902 120.500 -0.042 0.000 2.073 412 R HA -0.046 4.294 4.340 -0.000 0.000 0.234 412 R C 2.244 178.504 176.300 -0.066 0.000 1.134 412 R CA 1.175 57.272 56.100 -0.004 0.000 0.952 412 R CB -0.288 30.026 30.300 0.024 0.000 0.850 412 R HN 0.079 nan 8.270 nan 0.000 0.433 413 A N 1.281 124.061 122.820 -0.067 0.000 2.070 413 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 413 A C 1.964 179.480 177.584 -0.112 0.000 1.159 413 A CA 1.219 53.222 52.037 -0.057 0.000 0.656 413 A CB -0.378 18.598 19.000 -0.040 0.000 0.800 413 A HN 0.245 nan 8.150 nan 0.000 0.453 414 K N -1.628 118.624 120.400 -0.246 0.000 2.281 414 K HA -0.181 4.139 4.320 -0.000 0.000 0.203 414 K C 0.402 176.762 176.600 -0.401 0.000 1.046 414 K CA 1.533 57.580 56.287 -0.399 0.000 0.938 414 K CB -0.182 31.926 32.500 -0.654 0.000 0.737 414 K HN 0.630 nan 8.250 nan 0.000 0.458 415 Y N -1.554 118.747 120.300 0.001 0.000 2.500 415 Y HA 0.286 4.836 4.550 -0.000 0.000 0.246 415 Y C 1.257 177.198 175.900 0.068 0.000 1.146 415 Y CA -0.112 58.000 58.100 0.019 0.000 1.230 415 Y CB 1.128 39.570 38.460 -0.029 0.000 1.214 415 Y HN 0.186 nan 8.280 nan 0.000 0.526 416 G N 0.362 109.244 108.800 0.136 0.000 2.199 416 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.254 416 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.254 416 G C 0.052 175.076 174.900 0.206 0.000 0.982 416 G CA -0.032 45.161 45.100 0.155 0.000 0.632 416 G HN 0.118 nan 8.290 nan 0.000 0.529 417 I N 2.750 123.355 120.570 0.058 0.000 2.573 417 I HA 0.175 4.345 4.170 -0.000 0.000 0.295 417 I C 1.028 177.137 176.117 -0.014 0.000 1.141 417 I CA 0.518 61.766 61.300 -0.087 0.000 1.364 417 I CB -0.634 37.132 38.000 -0.390 0.000 1.447 417 I HN 0.139 nan 8.210 nan 0.000 0.571 418 M N 4.676 124.299 119.600 0.040 0.000 2.342 418 M HA 0.192 4.672 4.480 -0.000 0.000 0.332 418 M C 0.941 177.277 176.300 0.060 0.000 1.166 418 M CA -0.441 54.895 55.300 0.059 0.000 1.086 418 M CB 0.917 33.569 32.600 0.087 0.000 1.541 418 M HN 0.295 nan 8.290 nan 0.000 0.462 419 D N 0.617 121.065 120.400 0.081 0.000 2.378 419 D HA -0.067 4.573 4.640 -0.000 0.000 0.222 419 D C 1.271 177.617 176.300 0.077 0.000 0.980 419 D CA 0.807 54.866 54.000 0.097 0.000 0.907 419 D CB -0.181 40.691 40.800 0.120 0.000 0.899 419 D HN 0.592 nan 8.370 nan 0.000 0.527 420 N N -0.261 118.485 118.700 0.076 0.000 2.197 420 N HA -0.053 4.687 4.740 -0.000 0.000 0.184 420 N C 0.523 176.069 175.510 0.060 0.000 1.030 420 N CA -0.291 52.810 53.050 0.084 0.000 0.851 420 N CB 0.205 38.757 38.487 0.107 0.000 1.003 420 N HN 0.021 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 -0.036 4.304 4.340 -0.000 0.000 0.292 421 L C -0.792 176.006 176.870 -0.121 0.000 1.250 421 L CA 0.855 55.682 54.840 -0.020 0.000 0.892 421 L CB 0.398 42.428 42.059 -0.048 0.000 1.138 421 L HN -0.175 nan 8.230 nan 0.000 0.502 422 V N 6.274 126.020 119.914 -0.279 0.000 2.733 422 V HA 0.519 4.639 4.120 -0.000 0.000 0.306 422 V C -0.182 175.660 176.094 -0.420 0.000 1.084 422 V CA -0.816 61.252 62.300 -0.387 0.000 0.905 422 V CB 2.053 33.538 31.823 -0.563 0.000 1.010 422 V HN 0.746 nan 8.190 nan 0.000 0.424 423 R N 3.455 123.812 120.500 -0.239 0.000 2.346 423 R HA 0.572 4.912 4.340 -0.000 0.000 0.311 423 R C -1.519 174.732 176.300 -0.083 0.000 0.983 423 R CA -0.487 55.532 56.100 -0.135 0.000 0.880 423 R CB 1.815 32.055 30.300 -0.100 0.000 1.100 423 R HN 0.539 nan 8.270 nan 0.000 0.453 424 F N 1.657 121.521 119.950 -0.142 0.000 2.577 424 F HA 0.174 4.701 4.527 -0.000 0.000 0.344 424 F C -0.210 175.376 175.800 -0.357 0.000 1.145 424 F CA -0.799 57.046 58.000 -0.259 0.000 0.996 424 F CB 1.796 40.607 39.000 -0.314 0.000 1.248 424 F HN 0.338 nan 8.300 nan 0.000 0.447 425 S N 6.795 122.525 115.700 0.050 0.000 2.473 425 S HA 0.364 4.834 4.470 -0.000 0.000 0.312 425 S C -0.381 174.393 174.600 0.290 0.000 1.087 425 S CA -0.403 57.910 58.200 0.188 0.000 1.077 425 S CB -0.726 62.603 63.200 0.215 0.000 1.065 425 S HN 0.330 nan 8.310 nan 0.000 0.510 426 F N 3.876 124.151 119.950 0.541 0.000 2.571 426 F HA 0.303 4.830 4.527 -0.000 0.000 0.384 426 F C 1.634 177.632 175.800 0.329 0.000 1.058 426 F CA 0.431 58.691 58.000 0.433 0.000 1.200 426 F CB -0.037 39.104 39.000 0.236 0.000 1.077 426 F HN 0.662 nan 8.300 nan 0.000 0.558 427 G N 1.938 111.016 108.800 0.463 0.000 2.481 427 G HA2 0.193 4.153 3.960 -0.000 0.000 0.251 427 G HA3 0.193 4.153 3.960 -0.000 0.000 0.251 427 G C 0.496 175.556 174.900 0.265 0.000 1.492 427 G CA -0.367 44.912 45.100 0.298 0.000 1.060 427 G HN 0.497 nan 8.290 nan 0.000 0.553 428 V N -0.028 119.992 119.914 0.177 0.000 3.528 428 V HA 0.197 4.317 4.120 -0.000 0.000 0.294 428 V C 0.665 176.830 176.094 0.118 0.000 1.404 428 V CA 0.208 62.591 62.300 0.138 0.000 1.065 428 V CB -0.484 31.391 31.823 0.086 0.000 0.904 428 V HN 0.626 nan 8.190 nan 0.000 0.435 429 E N 0.776 121.054 120.200 0.130 0.000 2.447 429 E HA 0.006 4.356 4.350 -0.000 0.000 0.259 429 E C 0.005 176.666 176.600 0.102 0.000 1.196 429 E CA 0.284 56.747 56.400 0.105 0.000 0.995 429 E CB 0.261 30.025 29.700 0.108 0.000 0.974 429 E HN 0.359 nan 8.360 nan 0.000 0.465 430 D N -0.328 120.121 120.400 0.082 0.000 2.424 430 D HA -0.002 4.638 4.640 -0.000 0.000 0.244 430 D C 0.215 176.576 176.300 0.102 0.000 1.134 430 D CA 0.056 54.111 54.000 0.093 0.000 0.881 430 D CB 0.362 41.205 40.800 0.072 0.000 1.191 430 D HN 0.380 nan 8.370 nan 0.000 0.445 431 F N 3.276 123.213 119.950 -0.022 0.000 2.015 431 F HA -0.325 4.202 4.527 -0.000 0.000 0.297 431 F C 1.883 177.655 175.800 -0.046 0.000 1.141 431 F CA 1.892 59.855 58.000 -0.061 0.000 1.192 431 F CB -0.088 38.861 39.000 -0.084 0.000 0.957 431 F HN 0.483 nan 8.300 nan 0.000 0.491 432 D N 0.336 120.788 120.400 0.088 0.000 2.157 432 D HA -0.266 4.375 4.640 -0.000 0.000 0.191 432 D C 1.920 178.148 176.300 -0.120 0.000 1.004 432 D CA 1.994 55.974 54.000 -0.034 0.000 0.854 432 D CB -0.678 40.170 40.800 0.079 0.000 0.936 432 D HN 0.450 nan 8.370 nan 0.000 0.446 433 D N 0.348 120.717 120.400 -0.053 0.000 2.116 433 D HA -0.123 4.517 4.640 -0.000 0.000 0.193 433 D C 2.476 178.734 176.300 -0.071 0.000 0.998 433 D CA 0.584 54.561 54.000 -0.039 0.000 0.836 433 D CB -0.223 40.578 40.800 0.002 0.000 0.951 433 D HN 0.227 nan 8.370 nan 0.000 0.449 434 L N 0.798 121.953 121.223 -0.113 0.000 1.988 434 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 434 L C 2.587 179.331 176.870 -0.210 0.000 1.071 434 L CA 1.255 56.034 54.840 -0.101 0.000 0.744 434 L CB -0.488 41.518 42.059 -0.088 0.000 0.893 434 L HN -0.035 nan 8.230 nan 0.000 0.433 435 K N 0.504 120.602 120.400 -0.504 0.000 2.015 435 K HA -0.318 4.002 4.320 -0.000 0.000 0.220 435 K C 2.098 178.564 176.600 -0.222 0.000 1.055 435 K CA 2.082 58.066 56.287 -0.506 0.000 0.951 435 K CB -0.412 31.598 32.500 -0.816 0.000 0.725 435 K HN 0.253 nan 8.250 nan 0.000 0.449 436 A N 1.368 124.084 122.820 -0.174 0.000 1.896 436 A HA -0.329 3.991 4.320 -0.000 0.000 0.220 436 A C 1.971 179.537 177.584 -0.030 0.000 1.206 436 A CA 2.552 54.545 52.037 -0.073 0.000 0.647 436 A CB -1.291 17.678 19.000 -0.051 0.000 0.828 436 A HN 0.746 nan 8.150 nan 0.000 0.455 437 D N -0.361 120.026 120.400 -0.022 0.000 2.088 437 D HA -0.162 4.478 4.640 -0.000 0.000 0.191 437 D C 1.800 178.145 176.300 0.076 0.000 0.992 437 D CA 1.806 55.824 54.000 0.029 0.000 0.831 437 D CB -0.343 40.485 40.800 0.046 0.000 0.973 437 D HN 0.474 nan 8.370 nan 0.000 0.447 438 I N 0.145 120.771 120.570 0.094 0.000 2.091 438 I HA -0.348 3.822 4.170 -0.000 0.000 0.240 438 I C 2.620 178.815 176.117 0.131 0.000 1.046 438 I CA 1.057 62.467 61.300 0.184 0.000 1.306 438 I CB -0.459 37.589 38.000 0.080 0.000 1.018 438 I HN 0.169 nan 8.210 nan 0.000 0.404 439 L N 0.128 121.361 121.223 0.016 0.000 1.990 439 L HA -0.284 4.056 4.340 -0.000 0.000 0.213 439 L C 2.800 179.701 176.870 0.051 0.000 1.072 439 L CA 1.708 56.551 54.840 0.004 0.000 0.755 439 L CB -0.927 41.137 42.059 0.009 0.000 0.889 439 L HN 0.454 nan 8.230 nan 0.000 0.432 440 Q N 0.971 120.805 119.800 0.057 0.000 2.096 440 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 440 Q C 2.005 178.065 176.000 0.100 0.000 0.982 440 Q CA 2.162 58.004 55.803 0.064 0.000 0.850 440 Q CB -0.188 28.577 28.738 0.045 0.000 0.901 440 Q HN 0.502 nan 8.270 nan 0.000 0.422 441 A N 0.261 123.174 122.820 0.155 0.000 2.248 441 A HA 0.046 4.366 4.320 -0.000 0.000 0.210 441 A C 1.928 179.724 177.584 0.353 0.000 1.174 441 A CA 0.453 52.640 52.037 0.250 0.000 0.750 441 A CB -0.208 18.955 19.000 0.272 0.000 0.780 441 A HN 0.427 nan 8.150 nan 0.000 0.478 442 L N -1.973 119.346 121.223 0.160 0.000 2.445 442 L HA 0.067 4.407 4.340 -0.000 0.000 0.207 442 L C 1.301 178.199 176.870 0.046 0.000 1.053 442 L CA 0.358 55.191 54.840 -0.013 0.000 0.841 442 L CB -0.128 41.762 42.059 -0.283 0.000 1.074 442 L HN 0.123 nan 8.230 nan 0.000 0.479 443 D N 0.253 120.699 120.400 0.078 0.000 2.389 443 D HA -0.112 4.528 4.640 -0.000 0.000 0.221 443 D C 1.610 177.950 176.300 0.067 0.000 0.974 443 D CA 0.761 54.809 54.000 0.079 0.000 0.923 443 D CB 0.065 40.907 40.800 0.070 0.000 0.892 443 D HN 0.221 nan 8.370 nan 0.000 0.518 444 S N -0.565 115.181 115.700 0.078 0.000 2.840 444 S HA 0.195 4.665 4.470 -0.000 0.000 0.235 444 S C 0.741 175.382 174.600 0.069 0.000 0.968 444 S CA -0.208 58.036 58.200 0.074 0.000 1.026 444 S CB -0.162 63.092 63.200 0.090 0.000 0.788 444 S HN 0.130 nan 8.310 nan 0.000 0.487 445 I N 0.000 120.606 120.570 0.060 0.000 2.984 445 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 445 I CA 0.000 61.331 61.300 0.052 0.000 1.566 445 I CB 0.000 38.030 38.000 0.049 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494