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 1i41_1_G 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 0.000 175.777 175.900 -0.206 0.000 1.272 50 Y CA 0.000 58.032 58.100 -0.113 0.000 1.940 50 Y CB 0.000 38.409 38.460 -0.084 0.000 1.050 51 A N 0.156 122.824 122.820 -0.253 0.000 2.515 51 A HA 0.614 4.934 4.320 -0.000 0.000 0.296 51 A C 0.270 177.537 177.584 -0.529 0.000 1.094 51 A CA 0.000 51.641 52.037 -0.661 0.000 0.718 51 A CB 0.888 19.215 19.000 -1.121 0.000 1.307 51 A HN 0.526 nan 8.150 nan 0.000 0.408 52 S N -0.370 114.970 115.700 -0.601 0.000 2.605 52 S HA 0.194 4.664 4.470 -0.000 0.000 0.217 52 S C 0.182 174.697 174.600 -0.141 0.000 0.958 52 S CA 0.577 58.617 58.200 -0.266 0.000 0.919 52 S CB -0.665 62.453 63.200 -0.137 0.000 0.780 52 S HN 1.195 nan 8.310 nan 0.000 0.507 53 F N -0.767 119.171 119.950 -0.019 0.000 2.825 53 F HA 0.615 5.142 4.527 -0.000 0.000 0.322 53 F C -0.450 175.340 175.800 -0.017 0.000 1.127 53 F CA -1.303 56.683 58.000 -0.022 0.000 1.164 53 F CB -0.063 38.916 39.000 -0.035 0.000 1.101 53 F HN -0.036 nan 8.300 nan 0.000 0.529 54 L N 2.120 123.336 121.223 -0.011 0.000 2.427 54 L HA 0.468 4.808 4.340 -0.000 0.000 0.264 54 L C 0.082 176.950 176.870 -0.002 0.000 0.989 54 L CA -0.126 54.748 54.840 0.056 0.000 0.865 54 L CB 1.328 43.425 42.059 0.064 0.000 1.209 54 L HN 0.101 nan 8.230 nan 0.000 0.430 55 N N 0.246 118.956 118.700 0.016 0.000 2.171 55 N HA 0.043 4.783 4.740 -0.000 0.000 0.212 55 N C 0.224 175.734 175.510 0.000 0.000 1.184 55 N CA 0.051 53.101 53.050 0.000 0.000 0.888 55 N CB 1.417 39.906 38.487 0.002 0.000 1.038 55 N HN 0.463 nan 8.380 nan 0.000 0.517 56 S N 0.323 116.027 115.700 0.006 0.000 2.489 56 S HA 0.237 4.707 4.470 -0.000 0.000 0.291 56 S C 0.650 175.231 174.600 -0.033 0.000 1.151 56 S CA -0.503 57.694 58.200 -0.004 0.000 1.082 56 S CB 1.630 64.838 63.200 0.013 0.000 1.019 56 S HN -0.090 nan 8.310 nan 0.000 0.492 57 D N 4.386 124.758 120.400 -0.047 0.000 2.106 57 D HA -0.060 4.580 4.640 -0.000 0.000 0.191 57 D C 2.106 178.308 176.300 -0.164 0.000 0.997 57 D CA 2.002 55.952 54.000 -0.082 0.000 0.834 57 D CB -0.939 39.821 40.800 -0.068 0.000 0.956 57 D HN 0.797 nan 8.370 nan 0.000 0.448 58 G N 0.134 108.794 108.800 -0.233 0.000 2.513 58 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.219 58 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.219 58 G C 1.898 176.513 174.900 -0.475 0.000 1.160 58 G CA 1.467 46.147 45.100 -0.700 0.000 0.767 58 G HN 0.268 nan 8.290 nan 0.000 0.571 59 S N -0.352 115.249 115.700 -0.164 0.000 2.368 59 S HA -0.108 4.362 4.470 -0.000 0.000 0.225 59 S C 2.528 177.140 174.600 0.019 0.000 1.030 59 S CA 1.158 59.353 58.200 -0.008 0.000 0.999 59 S CB -0.255 62.971 63.200 0.043 0.000 0.844 59 S HN 0.216 nan 8.310 nan 0.000 0.459 60 V N 2.072 121.958 119.914 -0.047 0.000 2.223 60 V HA -0.236 3.884 4.120 -0.000 0.000 0.244 60 V C 2.672 178.694 176.094 -0.120 0.000 1.045 60 V CA 1.764 64.022 62.300 -0.069 0.000 1.000 60 V CB -1.396 30.370 31.823 -0.094 0.000 0.635 60 V HN 0.541 nan 8.190 nan 0.000 0.445 61 A N -0.172 122.551 122.820 -0.161 0.000 1.969 61 A HA -0.312 4.008 4.320 -0.000 0.000 0.223 61 A C 2.119 179.617 177.584 -0.143 0.000 1.218 61 A CA 2.758 54.696 52.037 -0.165 0.000 0.667 61 A CB -0.741 18.141 19.000 -0.197 0.000 0.826 61 A HN 0.562 nan 8.150 nan 0.000 0.472 62 I N -2.198 118.301 120.570 -0.119 0.000 2.130 62 I HA -0.183 3.987 4.170 -0.000 0.000 0.234 62 I C 2.067 178.078 176.117 -0.176 0.000 1.067 62 I CA 1.629 62.854 61.300 -0.125 0.000 1.339 62 I CB -0.477 37.484 38.000 -0.065 0.000 1.073 62 I HN 0.383 nan 8.210 nan 0.000 0.405 63 H N 0.730 119.774 119.070 -0.044 0.000 2.547 63 H HA 0.349 4.905 4.556 -0.000 0.000 0.266 63 H C 0.679 175.934 175.328 -0.123 0.000 0.988 63 H CA 0.056 56.103 56.048 -0.002 0.000 1.147 63 H CB -0.338 29.496 29.762 0.119 0.000 1.365 63 H HN 0.250 nan 8.280 nan 0.000 0.589 64 A N 0.933 123.630 122.820 -0.204 0.000 2.548 64 A HA 0.378 4.698 4.320 -0.000 0.000 0.247 64 A C 1.519 178.819 177.584 -0.475 0.000 1.067 64 A CA 0.496 52.169 52.037 -0.606 0.000 0.757 64 A CB -0.704 18.039 19.000 -0.429 0.000 0.996 64 A HN 0.650 nan 8.150 nan 0.000 0.504 65 G N 1.978 110.371 108.800 -0.678 0.000 2.305 65 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.287 65 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.287 65 G C 0.230 175.162 174.900 0.053 0.000 1.036 65 G CA 1.044 46.096 45.100 -0.080 0.000 0.887 65 G HN 0.932 nan 8.290 nan 0.000 0.505 66 E N -2.078 118.205 120.200 0.137 0.000 3.575 66 E HA 0.089 4.439 4.350 -0.000 0.000 0.263 66 E C 2.056 178.776 176.600 0.200 0.000 1.230 66 E CA -0.114 56.361 56.400 0.125 0.000 1.875 66 E CB -0.051 29.672 29.700 0.038 0.000 1.961 66 E HN 0.125 nan 8.360 nan 0.000 0.904 67 R N 1.712 122.383 120.500 0.285 0.000 2.133 67 R HA -0.108 4.232 4.340 -0.000 0.000 0.247 67 R C 1.975 178.426 176.300 0.251 0.000 1.151 67 R CA 1.635 57.928 56.100 0.321 0.000 0.971 67 R CB -0.478 30.095 30.300 0.455 0.000 0.866 67 R HN 0.192 nan 8.270 nan 0.000 0.447 68 L N -2.045 119.349 121.223 0.285 0.000 2.209 68 L HA 0.269 4.609 4.340 -0.000 0.000 0.207 68 L C 1.069 178.011 176.870 0.121 0.000 1.094 68 L CA 0.512 55.451 54.840 0.164 0.000 0.790 68 L CB -0.126 41.962 42.059 0.048 0.000 0.932 68 L HN 0.412 nan 8.230 nan 0.000 0.447 69 G N -1.274 107.614 108.800 0.146 0.000 2.355 69 G HA2 0.308 4.268 3.960 -0.000 0.000 0.296 69 G HA3 0.308 4.268 3.960 -0.000 0.000 0.296 69 G C -0.480 174.486 174.900 0.111 0.000 1.507 69 G CA -0.621 44.541 45.100 0.104 0.000 0.823 69 G HN -0.160 nan 8.290 nan 0.000 0.569 70 R N -0.897 119.655 120.500 0.085 0.000 2.507 70 R HA 0.382 4.722 4.340 -0.000 0.000 0.230 70 R C 1.724 178.069 176.300 0.076 0.000 0.897 70 R CA 1.156 57.306 56.100 0.083 0.000 1.006 70 R CB 0.705 31.050 30.300 0.074 0.000 1.341 70 R HN 1.759 nan 8.270 nan 0.000 0.604 71 G N 1.270 110.106 108.800 0.060 0.000 2.217 71 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.246 71 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.246 71 G C 0.138 175.063 174.900 0.041 0.000 0.990 71 G CA 0.205 45.332 45.100 0.045 0.000 0.627 71 G HN 0.344 nan 8.290 nan 0.000 0.522 72 I N 2.301 122.903 120.570 0.053 0.000 2.833 72 I HA 0.475 4.645 4.170 -0.000 0.000 0.286 72 I C 0.517 176.660 176.117 0.044 0.000 1.287 72 I CA -0.915 60.415 61.300 0.050 0.000 1.046 72 I CB 0.536 38.575 38.000 0.066 0.000 1.612 72 I HN -0.030 nan 8.210 nan 0.000 0.585 73 V N 5.195 125.130 119.914 0.036 0.000 2.717 73 V HA -0.014 4.106 4.120 -0.000 0.000 0.302 73 V C 0.641 176.755 176.094 0.033 0.000 1.097 73 V CA 1.009 63.329 62.300 0.034 0.000 1.262 73 V CB -0.720 31.118 31.823 0.026 0.000 0.846 73 V HN 0.855 nan 8.190 nan 0.000 0.485 74 T N 0.294 114.869 114.554 0.035 0.000 2.957 74 T HA 0.374 4.724 4.350 -0.000 0.000 0.336 74 T C -0.331 174.388 174.700 0.032 0.000 1.462 74 T CA -0.464 61.655 62.100 0.031 0.000 1.073 74 T CB 1.882 70.769 68.868 0.033 0.000 1.319 74 T HN 0.666 nan 8.240 nan 0.000 0.485 75 D N 0.303 120.719 120.400 0.027 0.000 2.395 75 D HA 0.374 5.014 4.640 -0.000 0.000 0.226 75 D C 0.640 176.957 176.300 0.027 0.000 1.146 75 D CA -0.426 53.590 54.000 0.026 0.000 0.830 75 D CB -0.232 40.581 40.800 0.021 0.000 0.958 75 D HN 0.823 nan 8.370 nan 0.000 0.501 76 A N 0.181 123.019 122.820 0.030 0.000 2.304 76 A HA 0.483 4.803 4.320 -0.000 0.000 0.301 76 A C 1.148 178.755 177.584 0.038 0.000 1.132 76 A CA -0.677 51.378 52.037 0.030 0.000 0.819 76 A CB 0.660 19.677 19.000 0.028 0.000 1.094 76 A HN 0.083 nan 8.150 nan 0.000 0.492 77 I N 0.766 121.357 120.570 0.036 0.000 2.163 77 I HA -0.110 4.060 4.170 -0.000 0.000 0.240 77 I C 1.881 178.021 176.117 0.037 0.000 1.081 77 I CA 1.873 63.194 61.300 0.035 0.000 1.353 77 I CB -0.258 37.758 38.000 0.028 0.000 1.054 77 I HN 0.829 nan 8.210 nan 0.000 0.407 78 T N -1.892 112.694 114.554 0.054 0.000 2.754 78 T HA 0.160 4.510 4.350 -0.000 0.000 0.286 78 T C 0.295 175.060 174.700 0.109 0.000 0.997 78 T CA -0.593 61.561 62.100 0.090 0.000 0.982 78 T CB 0.696 69.665 68.868 0.168 0.000 1.027 78 T HN -0.008 nan 8.240 nan 0.000 0.529 79 T N 3.362 118.014 114.554 0.164 0.000 2.856 79 T HA 0.462 4.812 4.350 -0.000 0.000 0.292 79 T C -2.360 172.442 174.700 0.171 0.000 0.980 79 T CA -0.805 61.385 62.100 0.150 0.000 1.091 79 T CB 0.689 69.636 68.868 0.132 0.000 0.936 79 T HN 0.532 nan 8.240 nan 0.000 0.503 80 P HA 0.291 nan 4.420 nan 0.000 0.280 80 P C -0.910 176.393 177.300 0.004 0.000 1.244 80 P CA -0.539 62.571 63.100 0.018 0.000 0.784 80 P CB 0.484 32.193 31.700 0.016 0.000 0.913 81 V N 4.292 124.155 119.914 -0.085 0.000 2.405 81 V HA 0.082 4.202 4.120 -0.000 0.000 0.264 81 V C 0.510 176.570 176.094 -0.056 0.000 1.048 81 V CA -0.347 61.902 62.300 -0.084 0.000 0.966 81 V CB 0.889 32.598 31.823 -0.190 0.000 1.015 81 V HN 0.264 nan 8.190 nan 0.000 0.477 82 V N 5.678 125.576 119.914 -0.027 0.000 2.334 82 V HA 0.282 4.402 4.120 -0.000 0.000 0.267 82 V C 0.488 176.550 176.094 -0.052 0.000 1.040 82 V CA -0.460 61.827 62.300 -0.021 0.000 0.866 82 V CB 1.040 32.878 31.823 0.025 0.000 1.019 82 V HN 0.824 nan 8.190 nan 0.000 0.468 83 N N 3.501 122.160 118.700 -0.068 0.000 3.229 83 N HA 0.194 4.934 4.740 -0.000 0.000 0.275 83 N C -0.110 175.329 175.510 -0.117 0.000 1.225 83 N CA 0.119 53.115 53.050 -0.090 0.000 1.119 83 N CB 1.267 39.706 38.487 -0.081 0.000 1.392 83 N HN 0.643 nan 8.380 nan 0.000 0.520 84 T N -1.088 113.364 114.554 -0.170 0.000 2.893 84 T HA 0.284 4.634 4.350 -0.000 0.000 0.291 84 T C 1.017 175.519 174.700 -0.330 0.000 1.028 84 T CA -0.573 61.376 62.100 -0.252 0.000 0.995 84 T CB 0.919 69.571 68.868 -0.360 0.000 1.051 84 T HN 0.243 nan 8.240 nan 0.000 0.470 85 S N 1.871 117.391 115.700 -0.300 0.000 2.556 85 S HA 0.661 5.131 4.470 -0.000 0.000 0.216 85 S C 0.488 174.860 174.600 -0.379 0.000 0.970 85 S CA 0.112 58.116 58.200 -0.328 0.000 0.912 85 S CB 0.036 63.118 63.200 -0.197 0.000 0.790 85 S HN 1.142 nan 8.310 nan 0.000 0.504 86 A N 0.055 122.616 122.820 -0.431 0.000 2.586 86 A HA 0.681 5.001 4.320 -0.000 0.000 0.291 86 A C -2.116 175.120 177.584 -0.579 0.000 1.062 86 A CA -0.946 50.905 52.037 -0.310 0.000 0.666 86 A CB 0.448 19.485 19.000 0.062 0.000 1.281 86 A HN 0.304 nan 8.150 nan 0.000 0.421 87 Y N -0.203 120.106 120.300 0.015 0.000 2.485 87 Y HA 0.657 5.207 4.550 -0.000 0.000 0.345 87 Y C 0.147 175.921 175.900 -0.210 0.000 0.998 87 Y CA -0.656 57.358 58.100 -0.143 0.000 1.059 87 Y CB 1.517 39.815 38.460 -0.270 0.000 1.234 87 Y HN 0.802 nan 8.280 nan 0.000 0.461 88 F N -0.280 119.559 119.950 -0.185 0.000 2.450 88 F HA 0.932 5.459 4.527 -0.000 0.000 0.361 88 F C -1.521 173.930 175.800 -0.582 0.000 1.092 88 F CA -1.810 56.075 58.000 -0.192 0.000 1.105 88 F CB 0.875 39.859 39.000 -0.026 0.000 1.458 88 F HN 0.183 nan 8.300 nan 0.000 0.496 89 F N -0.578 119.571 119.950 0.332 0.000 2.626 89 F HA 0.385 4.912 4.527 -0.000 0.000 0.311 89 F C 0.644 176.637 175.800 0.321 0.000 1.088 89 F CA -1.035 57.071 58.000 0.177 0.000 0.949 89 F CB 1.583 40.642 39.000 0.098 0.000 1.322 89 F HN 0.396 nan 8.300 nan 0.000 0.461 90 N N 0.952 119.887 118.700 0.392 0.000 2.446 90 N HA 0.006 4.746 4.740 -0.000 0.000 0.179 90 N C -0.564 175.067 175.510 0.202 0.000 1.054 90 N CA 0.575 53.793 53.050 0.281 0.000 0.905 90 N CB 0.264 38.875 38.487 0.206 0.000 0.973 90 N HN 0.665 nan 8.380 nan 0.000 0.448 91 K N -2.519 118.004 120.400 0.206 0.000 2.639 91 K HA 0.291 4.611 4.320 -0.000 0.000 0.279 91 K C 0.068 176.723 176.600 0.092 0.000 0.976 91 K CA -0.582 55.781 56.287 0.127 0.000 0.861 91 K CB 0.484 33.039 32.500 0.092 0.000 1.436 91 K HN -0.352 nan 8.250 nan 0.000 0.400 92 T N 0.105 114.686 114.554 0.045 0.000 2.685 92 T HA -0.304 4.046 4.350 -0.000 0.000 0.268 92 T C 1.896 176.588 174.700 -0.013 0.000 1.034 92 T CA 2.337 64.431 62.100 -0.009 0.000 1.149 92 T CB -0.454 68.409 68.868 -0.008 0.000 0.860 92 T HN 0.750 nan 8.240 nan 0.000 0.449 93 S N 1.833 117.543 115.700 0.017 0.000 2.369 93 S HA -0.302 4.168 4.470 -0.000 0.000 0.225 93 S C 1.947 176.565 174.600 0.030 0.000 1.043 93 S CA 1.947 60.159 58.200 0.020 0.000 1.074 93 S CB -0.542 62.678 63.200 0.033 0.000 0.962 93 S HN 0.671 nan 8.310 nan 0.000 0.433 94 E N 0.707 120.947 120.200 0.067 0.000 2.051 94 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 94 E C 2.176 178.832 176.600 0.092 0.000 0.991 94 E CA 1.292 57.763 56.400 0.118 0.000 0.799 94 E CB -0.439 29.381 29.700 0.199 0.000 0.748 94 E HN 0.495 nan 8.360 nan 0.000 0.449 95 L N 1.535 122.709 121.223 -0.081 0.000 1.997 95 L HA -0.245 4.095 4.340 -0.000 0.000 0.216 95 L C 2.109 178.903 176.870 -0.126 0.000 1.074 95 L CA 1.701 56.270 54.840 -0.451 0.000 0.763 95 L CB -0.574 41.109 42.059 -0.626 0.000 0.890 95 L HN 0.122 nan 8.230 nan 0.000 0.434 96 I N -0.211 120.309 120.570 -0.083 0.000 2.118 96 I HA -0.367 3.803 4.170 -0.000 0.000 0.241 96 I C 2.248 178.346 176.117 -0.032 0.000 1.070 96 I CA 1.761 63.027 61.300 -0.057 0.000 1.327 96 I CB -0.653 37.323 38.000 -0.040 0.000 1.034 96 I HN 0.347 nan 8.210 nan 0.000 0.405 97 D N 0.462 120.871 120.400 0.015 0.000 2.160 97 D HA -0.282 4.358 4.640 -0.000 0.000 0.189 97 D C 1.936 178.265 176.300 0.048 0.000 1.003 97 D CA 1.779 55.801 54.000 0.036 0.000 0.846 97 D CB -0.614 40.230 40.800 0.073 0.000 0.949 97 D HN 0.358 nan 8.370 nan 0.000 0.446 98 F N 1.984 121.942 119.950 0.012 0.000 2.069 98 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 98 F C 1.933 177.738 175.800 0.007 0.000 1.113 98 F CA 1.471 59.495 58.000 0.041 0.000 1.214 98 F CB -0.177 38.920 39.000 0.163 0.000 0.978 98 F HN -0.230 nan 8.300 nan 0.000 0.474 99 K N 0.682 120.744 120.400 -0.563 0.000 2.211 99 K HA -0.142 4.178 4.320 -0.000 0.000 0.204 99 K C 1.382 177.749 176.600 -0.388 0.000 1.047 99 K CA 1.422 57.334 56.287 -0.625 0.000 0.935 99 K CB -0.469 31.872 32.500 -0.264 0.000 0.728 99 K HN 0.560 nan 8.250 nan 0.000 0.452 100 E N 0.667 120.722 120.200 -0.242 0.000 2.419 100 E HA 0.018 4.368 4.350 -0.000 0.000 0.190 100 E C -0.507 176.013 176.600 -0.134 0.000 1.040 100 E CA -0.182 56.127 56.400 -0.152 0.000 0.900 100 E CB 0.252 29.899 29.700 -0.089 0.000 1.054 100 E HN -0.020 nan 8.360 nan 0.000 0.462 101 K N 0.358 120.643 120.400 -0.191 0.000 3.096 101 K HA -0.218 4.102 4.320 -0.000 0.000 0.266 101 K C 0.660 177.233 176.600 -0.046 0.000 1.043 101 K CA 0.389 56.604 56.287 -0.120 0.000 0.758 101 K CB -1.105 31.337 32.500 -0.097 0.000 1.260 101 K HN 0.105 nan 8.250 nan 0.000 0.481 102 R N -0.761 119.728 120.500 -0.019 0.000 2.419 102 R HA 0.200 4.540 4.340 -0.000 0.000 0.235 102 R C 0.597 176.924 176.300 0.045 0.000 0.899 102 R CA -0.078 56.028 56.100 0.010 0.000 1.048 102 R CB 0.636 30.940 30.300 0.006 0.000 1.182 102 R HN 0.185 nan 8.270 nan 0.000 0.544 103 R N -0.303 120.253 120.500 0.094 0.000 2.855 103 R HA 0.602 4.942 4.340 -0.000 0.000 0.266 103 R C -1.864 174.548 176.300 0.188 0.000 1.034 103 R CA -0.544 55.635 56.100 0.132 0.000 0.944 103 R CB 2.059 32.472 30.300 0.187 0.000 1.219 103 R HN 0.016 nan 8.270 nan 0.000 0.474 104 A N 1.085 123.954 122.820 0.082 0.000 2.318 104 A HA 0.673 4.993 4.320 -0.000 0.000 0.324 104 A C -1.105 176.354 177.584 -0.208 0.000 1.170 104 A CA -0.412 51.623 52.037 -0.003 0.000 0.810 104 A CB 1.663 20.598 19.000 -0.108 0.000 1.198 104 A HN 0.542 nan 8.150 nan 0.000 0.484 105 S N 0.623 116.107 115.700 -0.360 0.000 2.558 105 S HA 0.518 4.988 4.470 -0.000 0.000 0.277 105 S C -0.558 173.614 174.600 -0.714 0.000 1.143 105 S CA -0.472 57.279 58.200 -0.748 0.000 0.865 105 S CB 0.344 63.001 63.200 -0.905 0.000 1.102 105 S HN 0.516 nan 8.310 nan 0.000 0.454 106 F N 2.228 121.848 119.950 -0.550 0.000 2.512 106 F HA 0.264 4.791 4.527 -0.000 0.000 0.296 106 F C 2.002 177.768 175.800 -0.055 0.000 1.110 106 F CA 1.035 58.826 58.000 -0.349 0.000 1.446 106 F CB -0.243 38.337 39.000 -0.702 0.000 1.092 106 F HN 0.966 nan 8.300 nan 0.000 0.554 107 E N -0.863 119.338 120.200 0.002 0.000 4.052 107 E HA -0.397 3.953 4.350 -0.000 0.000 0.197 107 E C -0.291 176.634 176.600 0.542 0.000 1.231 107 E CA 1.676 58.229 56.400 0.256 0.000 2.254 107 E CB -1.300 28.624 29.700 0.374 0.000 1.844 107 E HN 0.262 nan 8.360 nan 0.000 0.340 108 Y N 0.433 120.914 120.300 0.302 0.000 2.446 108 Y HA 0.559 5.109 4.550 -0.000 0.000 0.338 108 Y C 1.051 176.962 175.900 0.019 0.000 1.055 108 Y CA -0.088 58.007 58.100 -0.008 0.000 1.101 108 Y CB 1.796 39.963 38.460 -0.489 0.000 1.221 108 Y HN 0.268 nan 8.280 nan 0.000 0.460 109 G N 3.192 111.718 108.800 -0.456 0.000 2.432 109 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 109 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 109 G C 1.478 176.159 174.900 -0.365 0.000 1.135 109 G CA 0.405 45.308 45.100 -0.328 0.000 0.767 109 G HN 0.638 nan 8.290 nan 0.000 0.550 110 R N -0.845 119.264 120.500 -0.652 0.000 2.328 110 R HA -0.014 4.326 4.340 -0.000 0.000 0.207 110 R C 1.085 177.293 176.300 -0.153 0.000 1.056 110 R CA 0.600 56.467 56.100 -0.389 0.000 1.016 110 R CB -0.047 30.030 30.300 -0.372 0.000 0.872 110 R HN 0.499 nan 8.270 nan 0.000 0.471 111 Y N -1.948 118.295 120.300 -0.096 0.000 2.462 111 Y HA 0.414 4.964 4.550 -0.000 0.000 0.253 111 Y C 1.039 176.981 175.900 0.069 0.000 1.095 111 Y CA 0.053 57.991 58.100 -0.271 0.000 1.283 111 Y CB 0.919 39.217 38.460 -0.269 0.000 1.138 111 Y HN 0.038 nan 8.280 nan 0.000 0.522 112 G N -0.212 108.660 108.800 0.121 0.000 2.338 112 G HA2 0.320 4.280 3.960 -0.000 0.000 0.295 112 G HA3 0.320 4.280 3.960 -0.000 0.000 0.295 112 G C -2.102 172.356 174.900 -0.738 0.000 1.461 112 G CA -0.896 44.083 45.100 -0.202 0.000 0.817 112 G HN -0.024 nan 8.290 nan 0.000 0.556 113 N N 0.317 118.318 118.700 -1.165 0.000 2.521 113 N HA 0.378 5.118 4.740 -0.000 0.000 0.269 113 N C -2.126 172.950 175.510 -0.722 0.000 1.079 113 N CA -1.363 51.194 53.050 -0.822 0.000 0.980 113 N CB 3.191 41.508 38.487 -0.284 0.000 1.667 113 N HN 0.144 nan 8.380 nan 0.000 0.498 114 P HA -0.123 nan 4.420 nan 0.000 0.215 114 P C 1.259 178.552 177.300 -0.011 0.000 1.153 114 P CA 1.536 64.628 63.100 -0.014 0.000 0.853 114 P CB 0.206 31.988 31.700 0.135 0.000 0.788 115 T N -1.282 113.257 114.554 -0.026 0.000 2.915 115 T HA -0.060 4.290 4.350 -0.000 0.000 0.269 115 T C 1.652 176.349 174.700 -0.005 0.000 1.071 115 T CA 1.851 63.958 62.100 0.012 0.000 1.132 115 T CB -0.588 68.293 68.868 0.022 0.000 0.878 115 T HN 0.156 nan 8.240 nan 0.000 0.479 116 T N 1.462 115.981 114.554 -0.059 0.000 2.814 116 T HA -0.033 4.317 4.350 -0.000 0.000 0.254 116 T C 2.120 176.801 174.700 -0.032 0.000 1.037 116 T CA 1.319 63.387 62.100 -0.052 0.000 1.143 116 T CB -0.576 68.245 68.868 -0.079 0.000 0.866 116 T HN 0.410 nan 8.240 nan 0.000 0.431 117 V N 1.165 121.059 119.914 -0.032 0.000 2.363 117 V HA -0.201 3.919 4.120 -0.000 0.000 0.254 117 V C 2.314 178.428 176.094 0.033 0.000 1.074 117 V CA 1.633 63.954 62.300 0.035 0.000 1.069 117 V CB -1.713 30.186 31.823 0.126 0.000 0.659 117 V HN 0.302 nan 8.190 nan 0.000 0.455 118 V N 0.286 120.214 119.914 0.024 0.000 2.233 118 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 118 V C 2.577 178.657 176.094 -0.023 0.000 1.050 118 V CA 2.580 64.886 62.300 0.011 0.000 1.010 118 V CB -0.830 30.999 31.823 0.010 0.000 0.637 118 V HN 0.619 nan 8.190 nan 0.000 0.444 119 L N 0.042 121.245 121.223 -0.034 0.000 2.081 119 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 119 L C 2.281 179.124 176.870 -0.045 0.000 1.080 119 L CA 2.051 56.859 54.840 -0.054 0.000 0.754 119 L CB -0.807 41.219 42.059 -0.054 0.000 0.893 119 L HN 0.413 nan 8.230 nan 0.000 0.433 120 E N -0.453 119.734 120.200 -0.022 0.000 2.012 120 E HA -0.253 4.097 4.350 -0.000 0.000 0.197 120 E C 2.020 178.612 176.600 -0.014 0.000 1.007 120 E CA 1.807 58.201 56.400 -0.011 0.000 0.816 120 E CB -0.160 29.549 29.700 0.015 0.000 0.762 120 E HN 0.639 nan 8.360 nan 0.000 0.451 121 E N 0.661 120.859 120.200 -0.003 0.000 2.097 121 E HA -0.259 4.090 4.350 -0.000 0.000 0.196 121 E C 2.125 178.685 176.600 -0.066 0.000 1.000 121 E CA 1.028 57.424 56.400 -0.007 0.000 0.804 121 E CB -0.162 29.553 29.700 0.025 0.000 0.740 121 E HN 0.120 nan 8.360 nan 0.000 0.454 122 K N 1.135 121.475 120.400 -0.100 0.000 2.001 122 K HA -0.208 4.112 4.320 -0.000 0.000 0.214 122 K C 2.165 178.688 176.600 -0.128 0.000 1.050 122 K CA 1.592 57.785 56.287 -0.156 0.000 0.934 122 K CB -0.191 32.225 32.500 -0.139 0.000 0.718 122 K HN 0.063 nan 8.250 nan 0.000 0.443 123 I N 0.661 121.175 120.570 -0.093 0.000 2.226 123 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 123 I C 2.355 178.436 176.117 -0.059 0.000 1.100 123 I CA 1.079 62.329 61.300 -0.083 0.000 1.374 123 I CB -0.264 37.695 38.000 -0.068 0.000 1.057 123 I HN 0.236 nan 8.210 nan 0.000 0.413 124 S N 0.769 116.446 115.700 -0.039 0.000 2.369 124 S HA -0.301 4.169 4.470 -0.000 0.000 0.225 124 S C 2.264 176.852 174.600 -0.021 0.000 1.043 124 S CA 1.735 59.926 58.200 -0.014 0.000 1.074 124 S CB -0.514 62.688 63.200 0.002 0.000 0.962 124 S HN 0.581 nan 8.310 nan 0.000 0.433 125 A N 1.444 124.236 122.820 -0.047 0.000 1.873 125 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 125 A C 2.159 179.712 177.584 -0.052 0.000 1.193 125 A CA 1.544 53.551 52.037 -0.050 0.000 0.629 125 A CB -0.970 17.942 19.000 -0.147 0.000 0.826 125 A HN 0.449 nan 8.150 nan 0.000 0.447 126 L N -0.478 120.698 121.223 -0.078 0.000 1.956 126 L HA -0.212 4.128 4.340 -0.000 0.000 0.216 126 L C 2.453 179.299 176.870 -0.041 0.000 1.073 126 L CA 1.896 56.693 54.840 -0.072 0.000 0.762 126 L CB -0.684 41.319 42.059 -0.095 0.000 0.889 126 L HN 0.461 nan 8.230 nan 0.000 0.433 127 E N 0.089 120.273 120.200 -0.027 0.000 2.515 127 E HA -0.077 4.273 4.350 -0.000 0.000 0.201 127 E C 1.204 177.810 176.600 0.010 0.000 1.071 127 E CA 0.753 57.157 56.400 0.007 0.000 0.880 127 E CB -0.273 29.449 29.700 0.037 0.000 0.828 127 E HN 0.639 nan 8.360 nan 0.000 0.540 128 G N 1.543 110.343 108.800 0.001 0.000 2.305 128 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.287 128 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.287 128 G C 0.397 175.307 174.900 0.018 0.000 1.036 128 G CA 0.478 45.584 45.100 0.009 0.000 0.887 128 G HN 0.503 nan 8.290 nan 0.000 0.505 129 A N -1.187 121.644 122.820 0.020 0.000 2.242 129 A HA 0.825 5.145 4.320 -0.000 0.000 0.304 129 A C 1.106 178.705 177.584 0.026 0.000 1.100 129 A CA 0.653 52.706 52.037 0.026 0.000 0.860 129 A CB 0.704 19.721 19.000 0.029 0.000 1.168 129 A HN 0.386 nan 8.150 nan 0.000 0.503 130 E N -0.963 119.254 120.200 0.027 0.000 2.122 130 E HA 0.086 4.436 4.350 -0.000 0.000 0.190 130 E C 0.398 177.016 176.600 0.029 0.000 0.977 130 E CA 0.977 57.393 56.400 0.027 0.000 0.820 130 E CB 0.180 29.895 29.700 0.025 0.000 0.770 130 E HN 0.633 nan 8.360 nan 0.000 0.462 131 S N -1.309 114.408 115.700 0.027 0.000 2.565 131 S HA 0.428 4.898 4.470 -0.000 0.000 0.269 131 S C -1.180 173.433 174.600 0.022 0.000 1.153 131 S CA -0.827 57.389 58.200 0.027 0.000 0.835 131 S CB 1.990 65.208 63.200 0.029 0.000 1.122 131 S HN -0.029 nan 8.310 nan 0.000 0.462 132 T N 2.469 117.034 114.554 0.018 0.000 2.903 132 T HA 0.691 5.041 4.350 -0.000 0.000 0.299 132 T C -1.469 173.229 174.700 -0.003 0.000 1.093 132 T CA -0.475 61.630 62.100 0.008 0.000 1.002 132 T CB 1.463 70.334 68.868 0.005 0.000 1.127 132 T HN 0.693 nan 8.240 nan 0.000 0.488 133 L N 2.012 123.219 121.223 -0.026 0.000 2.333 133 L HA 0.839 5.179 4.340 -0.000 0.000 0.269 133 L C -1.859 174.959 176.870 -0.087 0.000 1.010 133 L CA -0.824 53.975 54.840 -0.068 0.000 0.818 133 L CB 1.572 43.562 42.059 -0.115 0.000 1.306 133 L HN 0.612 nan 8.230 nan 0.000 0.430 134 L N 3.952 125.102 121.223 -0.121 0.000 2.404 134 L HA 0.515 4.855 4.340 -0.000 0.000 0.272 134 L C -0.507 176.277 176.870 -0.142 0.000 0.980 134 L CA -0.111 54.669 54.840 -0.099 0.000 0.836 134 L CB 1.853 43.883 42.059 -0.050 0.000 1.238 134 L HN 0.695 nan 8.230 nan 0.000 0.408 135 M N 1.135 120.663 119.600 -0.121 0.000 2.513 135 M HA 0.521 5.001 4.480 -0.000 0.000 0.250 135 M C 1.161 177.461 176.300 -0.000 0.000 1.145 135 M CA 0.137 55.398 55.300 -0.064 0.000 0.948 135 M CB 0.844 33.408 32.600 -0.061 0.000 1.405 135 M HN 0.550 nan 8.290 nan 0.000 0.546 136 A N -0.581 122.258 122.820 0.032 0.000 2.132 136 A HA 0.338 4.658 4.320 -0.000 0.000 0.213 136 A C 0.516 178.091 177.584 -0.014 0.000 1.154 136 A CA 1.010 53.055 52.037 0.013 0.000 0.753 136 A CB -0.254 18.762 19.000 0.026 0.000 0.826 136 A HN 0.723 nan 8.150 nan 0.000 0.469 137 S N -3.765 111.923 115.700 -0.020 0.000 2.552 137 S HA 0.486 4.956 4.470 -0.000 0.000 0.272 137 S C 0.962 175.535 174.600 -0.044 0.000 1.150 137 S CA 0.281 58.458 58.200 -0.039 0.000 0.849 137 S CB 0.736 63.916 63.200 -0.033 0.000 1.113 137 S HN 0.782 nan 8.310 nan 0.000 0.458 138 G N 1.897 110.661 108.800 -0.060 0.000 2.529 138 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.219 138 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.219 138 G C 1.317 176.191 174.900 -0.044 0.000 1.177 138 G CA 1.438 46.505 45.100 -0.055 0.000 0.773 138 G HN 0.605 nan 8.290 nan 0.000 0.573 139 M N 0.266 119.847 119.600 -0.031 0.000 2.082 139 M HA -0.112 4.368 4.480 -0.000 0.000 0.258 139 M C 2.731 178.975 176.300 -0.094 0.000 1.069 139 M CA 0.910 56.190 55.300 -0.035 0.000 1.102 139 M CB -1.652 30.954 32.600 0.011 0.000 1.336 139 M HN 0.406 nan 8.290 nan 0.000 0.404 140 C N 0.140 119.406 119.300 -0.057 0.000 2.367 140 C HA -0.252 4.208 4.460 -0.000 0.000 0.276 140 C C 2.877 177.820 174.990 -0.079 0.000 1.195 140 C CA 1.725 60.716 59.018 -0.046 0.000 1.756 140 C CB -1.357 26.382 27.740 -0.002 0.000 2.046 140 C HN 0.647 nan 8.230 nan 0.000 0.453 141 A N 0.698 123.474 122.820 -0.074 0.000 1.852 141 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 141 A C 2.314 179.820 177.584 -0.131 0.000 1.215 141 A CA 3.537 55.523 52.037 -0.086 0.000 0.641 141 A CB -1.440 17.524 19.000 -0.060 0.000 0.838 141 A HN 0.820 nan 8.150 nan 0.000 0.450 142 S N -0.425 115.180 115.700 -0.158 0.000 2.368 142 S HA -0.233 4.237 4.470 -0.000 0.000 0.226 142 S C 1.947 176.286 174.600 -0.436 0.000 1.044 142 S CA 2.047 60.077 58.200 -0.284 0.000 1.062 142 S CB -1.353 61.680 63.200 -0.279 0.000 0.931 142 S HN 0.664 nan 8.310 nan 0.000 0.440 143 T N 2.651 116.903 114.554 -0.504 0.000 2.580 143 T HA -0.123 4.227 4.350 -0.000 0.000 0.265 143 T C 2.009 176.534 174.700 -0.292 0.000 1.063 143 T CA 1.735 63.417 62.100 -0.696 0.000 1.170 143 T CB -0.792 67.800 68.868 -0.460 0.000 0.863 143 T HN 0.243 nan 8.240 nan 0.000 0.418 144 V N 2.248 122.081 119.914 -0.135 0.000 2.231 144 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 144 V C 2.528 178.592 176.094 -0.049 0.000 1.054 144 V CA 2.220 64.502 62.300 -0.030 0.000 1.015 144 V CB -0.774 31.058 31.823 0.016 0.000 0.638 144 V HN 0.495 nan 8.190 nan 0.000 0.444 145 M N -0.508 119.037 119.600 -0.092 0.000 2.113 145 M HA -0.279 4.201 4.480 -0.000 0.000 0.255 145 M C 2.198 178.447 176.300 -0.085 0.000 1.073 145 M CA 2.324 57.572 55.300 -0.085 0.000 1.091 145 M CB -0.494 32.040 32.600 -0.110 0.000 1.309 145 M HN 0.315 nan 8.290 nan 0.000 0.407 146 L N 0.101 121.236 121.223 -0.146 0.000 1.970 146 L HA -0.267 4.073 4.340 -0.000 0.000 0.212 146 L C 2.510 179.392 176.870 0.020 0.000 1.071 146 L CA 1.350 56.139 54.840 -0.086 0.000 0.751 146 L CB -0.853 41.146 42.059 -0.099 0.000 0.889 146 L HN 0.372 nan 8.230 nan 0.000 0.432 147 L N -0.439 120.829 121.223 0.075 0.000 2.261 147 L HA -0.228 4.112 4.340 -0.000 0.000 0.216 147 L C 2.642 179.543 176.870 0.052 0.000 1.114 147 L CA 1.009 55.909 54.840 0.099 0.000 0.777 147 L CB -0.616 41.526 42.059 0.137 0.000 0.910 147 L HN 0.298 nan 8.230 nan 0.000 0.440 148 A N -0.475 122.362 122.820 0.028 0.000 1.911 148 A HA 0.053 4.373 4.320 -0.000 0.000 0.212 148 A C 2.112 179.706 177.584 0.016 0.000 1.189 148 A CA 0.739 52.788 52.037 0.021 0.000 0.639 148 A CB -0.179 18.828 19.000 0.012 0.000 0.839 148 A HN 0.333 nan 8.150 nan 0.000 0.449 149 L N -0.188 121.041 121.223 0.010 0.000 2.200 149 L HA 0.091 4.431 4.340 -0.000 0.000 0.200 149 L C 0.265 177.148 176.870 0.021 0.000 1.072 149 L CA 0.044 54.892 54.840 0.014 0.000 0.787 149 L CB -0.454 41.613 42.059 0.012 0.000 0.957 149 L HN 0.043 nan 8.230 nan 0.000 0.459 150 V N 1.584 121.511 119.914 0.022 0.000 2.446 150 V HA 0.137 4.257 4.120 -0.000 0.000 0.276 150 V C -1.997 174.117 176.094 0.032 0.000 1.030 150 V CA -1.345 60.973 62.300 0.030 0.000 1.033 150 V CB -0.465 31.374 31.823 0.027 0.000 0.993 150 V HN 0.053 nan 8.190 nan 0.000 0.477 151 P HA 0.330 nan 4.420 nan 0.000 0.274 151 P C -0.181 177.137 177.300 0.031 0.000 1.256 151 P CA -0.406 62.712 63.100 0.030 0.000 0.795 151 P CB 0.527 32.245 31.700 0.030 0.000 1.038 152 A N 0.885 123.720 122.820 0.025 0.000 2.520 152 A HA 0.422 4.742 4.320 -0.000 0.000 0.245 152 A C 1.493 179.093 177.584 0.027 0.000 1.072 152 A CA 0.680 52.730 52.037 0.021 0.000 0.761 152 A CB -1.562 17.447 19.000 0.016 0.000 1.004 152 A HN 0.887 nan 8.150 nan 0.000 0.499 153 G N 1.721 110.538 108.800 0.029 0.000 2.184 153 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.264 153 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.264 153 G C 0.997 175.933 174.900 0.060 0.000 0.975 153 G CA 0.739 45.862 45.100 0.038 0.000 0.642 153 G HN 1.965 nan 8.290 nan 0.000 0.536 154 G N -0.807 108.031 108.800 0.063 0.000 2.667 154 G HA2 0.479 4.439 3.960 -0.000 0.000 0.250 154 G HA3 0.479 4.439 3.960 -0.000 0.000 0.250 154 G C -0.236 174.749 174.900 0.141 0.000 1.212 154 G CA 0.439 45.593 45.100 0.090 0.000 0.874 154 G HN 0.783 nan 8.290 nan 0.000 0.561 155 H N -0.869 118.228 119.070 0.045 0.000 2.573 155 H HA 0.721 5.277 4.556 -0.000 0.000 0.351 155 H C -0.610 174.762 175.328 0.073 0.000 1.163 155 H CA -0.927 55.154 56.048 0.055 0.000 1.205 155 H CB 1.543 31.339 29.762 0.057 0.000 1.605 155 H HN 0.414 nan 8.280 nan 0.000 0.525 156 I N 3.523 123.769 120.570 -0.540 0.000 2.994 156 I HA 0.504 4.674 4.170 -0.000 0.000 0.306 156 I C -1.548 174.363 176.117 -0.343 0.000 1.195 156 I CA -0.997 60.137 61.300 -0.276 0.000 1.001 156 I CB 2.038 39.967 38.000 -0.117 0.000 1.244 156 I HN 0.405 nan 8.210 nan 0.000 0.437 157 V N 4.284 124.182 119.914 -0.027 0.000 2.531 157 V HA 0.609 4.729 4.120 -0.000 0.000 0.301 157 V C -0.039 176.117 176.094 0.102 0.000 1.034 157 V CA -0.276 62.099 62.300 0.126 0.000 0.865 157 V CB 1.697 33.746 31.823 0.378 0.000 0.995 157 V HN 0.910 nan 8.190 nan 0.000 0.424 158 T N 0.212 114.815 114.554 0.081 0.000 2.742 158 T HA 0.753 5.103 4.350 -0.000 0.000 0.282 158 T C -0.022 174.723 174.700 0.075 0.000 1.025 158 T CA -0.219 61.874 62.100 -0.012 0.000 1.020 158 T CB 2.045 70.959 68.868 0.077 0.000 1.317 158 T HN 0.759 nan 8.240 nan 0.000 0.538 159 T N -2.037 112.532 114.554 0.025 0.000 2.923 159 T HA 0.477 4.827 4.350 -0.000 0.000 0.281 159 T C 1.581 176.314 174.700 0.055 0.000 0.995 159 T CA 0.106 62.253 62.100 0.077 0.000 0.985 159 T CB 0.872 69.775 68.868 0.058 0.000 1.114 159 T HN 0.977 nan 8.240 nan 0.000 0.548 160 T N -2.430 112.163 114.554 0.066 0.000 2.978 160 T HA 0.033 4.383 4.350 -0.000 0.000 0.262 160 T C 0.836 175.497 174.700 -0.065 0.000 1.063 160 T CA 0.833 62.948 62.100 0.024 0.000 1.140 160 T CB -0.706 68.238 68.868 0.128 0.000 0.886 160 T HN 0.592 nan 8.240 nan 0.000 0.470 161 D N 1.030 121.439 120.400 0.016 0.000 2.856 161 D HA 0.287 4.927 4.640 -0.000 0.000 0.242 161 D C -0.260 176.052 176.300 0.020 0.000 1.226 161 D CA -0.200 53.815 54.000 0.025 0.000 0.855 161 D CB -0.771 40.084 40.800 0.091 0.000 1.065 161 D HN 0.411 nan 8.370 nan 0.000 0.462 162 C N 0.782 120.080 119.300 -0.003 0.000 2.649 162 C HA 0.113 4.573 4.460 -0.000 0.000 0.377 162 C C 0.248 175.308 174.990 0.117 0.000 1.321 162 C CA -0.654 58.403 59.018 0.065 0.000 2.368 162 C CB -0.078 27.694 27.740 0.053 0.000 2.597 162 C HN 0.429 nan 8.230 nan 0.000 0.678 163 Y N 2.685 123.026 120.300 0.068 0.000 2.359 163 Y HA 0.340 4.890 4.550 -0.000 0.000 0.334 163 Y C 1.282 177.204 175.900 0.036 0.000 1.058 163 Y CA -0.407 57.737 58.100 0.072 0.000 1.244 163 Y CB 0.155 38.675 38.460 0.100 0.000 1.187 163 Y HN 0.760 nan 8.280 nan 0.000 0.510 164 R N 3.969 124.227 120.500 -0.402 0.000 2.307 164 R HA -0.362 3.978 4.340 -0.000 0.000 0.224 164 R C 1.821 177.745 176.300 -0.626 0.000 1.106 164 R CA 2.968 58.748 56.100 -0.533 0.000 0.840 164 R CB -0.600 29.345 30.300 -0.592 0.000 0.952 164 R HN 0.855 nan 8.270 nan 0.000 0.401 165 K N -1.164 118.631 120.400 -1.009 0.000 2.020 165 K HA -0.088 4.232 4.320 -0.000 0.000 0.212 165 K C 2.162 178.594 176.600 -0.280 0.000 1.050 165 K CA 2.371 58.343 56.287 -0.526 0.000 0.929 165 K CB -0.733 31.531 32.500 -0.393 0.000 0.714 165 K HN 0.422 nan 8.250 nan 0.000 0.443 166 T N 0.427 114.815 114.554 -0.278 0.000 2.721 166 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 166 T C 1.789 176.489 174.700 0.000 0.000 1.038 166 T CA 1.814 63.895 62.100 -0.031 0.000 1.145 166 T CB -0.250 68.704 68.868 0.143 0.000 0.858 166 T HN 0.145 nan 8.240 nan 0.000 0.459 167 R N 0.980 121.446 120.500 -0.056 0.000 2.075 167 R HA 0.042 4.382 4.340 -0.000 0.000 0.230 167 R C 2.285 178.594 176.300 0.015 0.000 1.140 167 R CA 1.502 57.592 56.100 -0.017 0.000 0.928 167 R CB -1.055 29.207 30.300 -0.064 0.000 0.834 167 R HN 0.424 nan 8.270 nan 0.000 0.429 168 I N 0.149 120.707 120.570 -0.019 0.000 2.113 168 I HA -0.379 3.791 4.170 -0.000 0.000 0.242 168 I C 2.198 178.340 176.117 0.042 0.000 1.057 168 I CA 2.045 63.345 61.300 0.000 0.000 1.314 168 I CB -0.504 37.480 38.000 -0.028 0.000 1.022 168 I HN 0.206 nan 8.210 nan 0.000 0.408 169 F N 1.754 121.660 119.950 -0.074 0.000 2.043 169 F HA -0.296 4.231 4.527 -0.000 0.000 0.297 169 F C 2.409 178.175 175.800 -0.058 0.000 1.118 169 F CA 2.117 60.079 58.000 -0.063 0.000 1.202 169 F CB -0.313 38.644 39.000 -0.073 0.000 0.965 169 F HN -0.096 nan 8.300 nan 0.000 0.482 170 I N 0.104 120.836 120.570 0.270 0.000 2.335 170 I HA -0.281 3.889 4.170 -0.000 0.000 0.251 170 I C 2.013 178.127 176.117 -0.004 0.000 1.129 170 I CA 1.721 63.096 61.300 0.125 0.000 1.402 170 I CB -0.659 37.407 38.000 0.110 0.000 1.069 170 I HN 0.344 nan 8.210 nan 0.000 0.424 171 E N -0.195 120.003 120.200 -0.003 0.000 2.447 171 E HA -0.071 4.279 4.350 -0.000 0.000 0.195 171 E C 1.917 178.489 176.600 -0.046 0.000 1.028 171 E CA 1.318 57.712 56.400 -0.011 0.000 0.876 171 E CB 0.291 30.001 29.700 0.017 0.000 0.885 171 E HN 0.621 nan 8.360 nan 0.000 0.500 172 T N -2.239 112.258 114.554 -0.095 0.000 3.028 172 T HA 0.098 4.448 4.350 -0.000 0.000 0.250 172 T C 1.730 176.320 174.700 -0.184 0.000 0.979 172 T CA -0.229 61.806 62.100 -0.109 0.000 1.004 172 T CB 0.109 68.928 68.868 -0.082 0.000 1.120 172 T HN -0.126 nan 8.240 nan 0.000 0.482 173 I N 2.031 122.396 120.570 -0.341 0.000 2.405 173 I HA 0.250 4.420 4.170 -0.000 0.000 0.236 173 I C 2.593 178.475 176.117 -0.391 0.000 1.071 173 I CA 0.448 61.480 61.300 -0.447 0.000 1.398 173 I CB -1.598 35.898 38.000 -0.840 0.000 1.162 173 I HN 0.200 nan 8.210 nan 0.000 0.432 174 L N 1.535 122.455 121.223 -0.505 0.000 2.085 174 L HA -0.228 4.112 4.340 -0.000 0.000 0.218 174 L C -0.236 176.557 176.870 -0.127 0.000 1.080 174 L CA 2.019 56.707 54.840 -0.253 0.000 0.776 174 L CB -2.253 39.721 42.059 -0.142 0.000 0.891 174 L HN 0.235 nan 8.230 nan 0.000 0.437 175 P HA -0.184 nan 4.420 nan 0.000 0.219 175 P C 1.206 178.473 177.300 -0.053 0.000 1.146 175 P CA 1.395 64.462 63.100 -0.055 0.000 0.808 175 P CB -0.101 31.572 31.700 -0.045 0.000 0.779 176 K N -0.541 119.810 120.400 -0.081 0.000 2.209 176 K HA -0.009 4.311 4.320 -0.000 0.000 0.204 176 K C 1.765 178.338 176.600 -0.046 0.000 1.048 176 K CA 1.073 57.321 56.287 -0.064 0.000 0.940 176 K CB -0.237 32.214 32.500 -0.083 0.000 0.729 176 K HN 0.252 nan 8.250 nan 0.000 0.451 177 M N -0.409 119.162 119.600 -0.048 0.000 2.453 177 M HA 0.152 4.632 4.480 -0.000 0.000 0.239 177 M C 0.708 177.003 176.300 -0.008 0.000 1.151 177 M CA 0.308 55.594 55.300 -0.024 0.000 0.989 177 M CB 0.643 33.230 32.600 -0.023 0.000 1.548 177 M HN 0.277 nan 8.290 nan 0.000 0.479 178 G N 2.311 111.106 108.800 -0.009 0.000 2.168 178 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.257 178 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.257 178 G C 0.092 175.006 174.900 0.024 0.000 0.997 178 G CA -0.031 45.074 45.100 0.008 0.000 0.708 178 G HN 0.553 nan 8.290 nan 0.000 0.520 179 I N 1.936 122.516 120.570 0.016 0.000 2.308 179 I HA 0.258 4.428 4.170 -0.000 0.000 0.293 179 I C 1.166 177.314 176.117 0.051 0.000 1.078 179 I CA 0.142 61.464 61.300 0.036 0.000 1.292 179 I CB 0.961 38.971 38.000 0.016 0.000 1.423 179 I HN 0.209 nan 8.210 nan 0.000 0.493 180 T N 5.277 119.903 114.554 0.120 0.000 2.899 180 T HA 0.755 5.105 4.350 -0.000 0.000 0.284 180 T C -0.327 174.462 174.700 0.150 0.000 1.004 180 T CA -0.425 61.782 62.100 0.179 0.000 1.043 180 T CB 1.282 70.302 68.868 0.254 0.000 1.013 180 T HN 0.681 nan 8.240 nan 0.000 0.518 181 A N 2.099 124.982 122.820 0.106 0.000 2.539 181 A HA 0.688 5.008 4.320 -0.000 0.000 0.296 181 A C -0.341 177.307 177.584 0.108 0.000 1.073 181 A CA -0.786 51.199 52.037 -0.088 0.000 0.700 181 A CB 1.860 20.830 19.000 -0.049 0.000 1.296 181 A HN 0.794 nan 8.150 nan 0.000 0.405 182 T N 1.302 115.882 114.554 0.042 0.000 2.792 182 T HA 0.534 4.884 4.350 -0.000 0.000 0.280 182 T C -0.735 174.045 174.700 0.134 0.000 0.990 182 T CA -0.242 61.969 62.100 0.186 0.000 0.960 182 T CB 1.113 70.169 68.868 0.313 0.000 0.939 182 T HN 0.570 nan 8.240 nan 0.000 0.439 183 V N 6.102 126.098 119.914 0.136 0.000 2.311 183 V HA 0.509 4.629 4.120 -0.000 0.000 0.275 183 V C 0.261 176.439 176.094 0.141 0.000 1.022 183 V CA -0.829 61.549 62.300 0.131 0.000 0.830 183 V CB 0.155 32.053 31.823 0.125 0.000 1.012 183 V HN 0.812 nan 8.190 nan 0.000 0.452 184 I N 0.292 120.953 120.570 0.153 0.000 2.982 184 I HA 0.672 4.842 4.170 -0.000 0.000 0.312 184 I C -0.121 176.079 176.117 0.138 0.000 1.041 184 I CA -0.700 60.685 61.300 0.142 0.000 1.053 184 I CB 1.830 39.918 38.000 0.147 0.000 1.248 184 I HN 0.488 nan 8.210 nan 0.000 0.471 185 D N 3.221 123.692 120.400 0.117 0.000 2.341 185 D HA 0.220 4.860 4.640 -0.000 0.000 0.245 185 D C -1.866 174.502 176.300 0.114 0.000 1.106 185 D CA -1.566 52.500 54.000 0.109 0.000 0.905 185 D CB 2.030 42.883 40.800 0.088 0.000 1.202 185 D HN 0.326 nan 8.370 nan 0.000 0.426 186 P HA -0.184 nan 4.420 nan 0.000 0.216 186 P C 0.852 178.211 177.300 0.099 0.000 1.157 186 P CA 1.932 65.104 63.100 0.119 0.000 0.880 186 P CB 0.120 31.883 31.700 0.105 0.000 0.791 187 A N -0.419 122.451 122.820 0.083 0.000 1.854 187 A HA -0.139 4.181 4.320 -0.000 0.000 0.214 187 A C 1.454 179.073 177.584 0.058 0.000 1.192 187 A CA 1.036 53.116 52.037 0.071 0.000 0.611 187 A CB -1.591 17.453 19.000 0.074 0.000 0.832 187 A HN 0.110 nan 8.150 nan 0.000 0.442 188 D N 0.870 121.305 120.400 0.059 0.000 2.719 188 D HA 0.022 4.662 4.640 -0.000 0.000 0.265 188 D C 1.007 177.326 176.300 0.032 0.000 1.360 188 D CA 0.290 54.319 54.000 0.047 0.000 1.438 188 D CB -0.051 40.783 40.800 0.057 0.000 1.158 188 D HN 0.069 nan 8.370 nan 0.000 0.537 189 V N 3.156 123.079 119.914 0.015 0.000 2.667 189 V HA -0.087 4.033 4.120 -0.000 0.000 0.252 189 V C 2.472 178.557 176.094 -0.015 0.000 1.065 189 V CA 1.626 63.916 62.300 -0.017 0.000 1.083 189 V CB -0.281 31.530 31.823 -0.021 0.000 0.692 189 V HN 0.603 nan 8.190 nan 0.000 0.468 190 G N 0.247 109.049 108.800 0.004 0.000 2.459 190 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 190 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 190 G C 1.819 176.727 174.900 0.012 0.000 1.183 190 G CA 1.117 46.221 45.100 0.007 0.000 0.776 190 G HN 0.577 nan 8.290 nan 0.000 0.552 191 A N 0.506 123.341 122.820 0.025 0.000 1.892 191 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 191 A C 2.407 180.013 177.584 0.036 0.000 1.188 191 A CA 2.007 54.068 52.037 0.040 0.000 0.631 191 A CB -0.611 18.425 19.000 0.059 0.000 0.822 191 A HN 0.538 nan 8.150 nan 0.000 0.447 192 L N -0.084 121.145 121.223 0.011 0.000 1.955 192 L HA -0.214 4.126 4.340 -0.000 0.000 0.213 192 L C 2.375 179.231 176.870 -0.023 0.000 1.072 192 L CA 2.921 57.745 54.840 -0.028 0.000 0.755 192 L CB -0.819 41.152 42.059 -0.146 0.000 0.888 192 L HN 0.609 nan 8.230 nan 0.000 0.432 193 E N -0.953 119.227 120.200 -0.033 0.000 2.147 193 E HA -0.300 4.050 4.350 -0.000 0.000 0.199 193 E C 2.154 178.757 176.600 0.004 0.000 1.005 193 E CA 1.789 58.177 56.400 -0.019 0.000 0.810 193 E CB -0.298 29.392 29.700 -0.017 0.000 0.736 193 E HN 0.484 nan 8.360 nan 0.000 0.460 194 L N 0.730 121.961 121.223 0.013 0.000 1.973 194 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 194 L C 2.346 179.236 176.870 0.033 0.000 1.073 194 L CA 2.424 57.277 54.840 0.022 0.000 0.746 194 L CB -1.051 41.024 42.059 0.026 0.000 0.891 194 L HN 0.144 nan 8.230 nan 0.000 0.433 195 A N -0.307 122.544 122.820 0.052 0.000 1.927 195 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 195 A C 2.225 179.857 177.584 0.079 0.000 1.185 195 A CA 2.034 54.120 52.037 0.081 0.000 0.639 195 A CB -1.115 17.968 19.000 0.138 0.000 0.820 195 A HN 0.503 nan 8.150 nan 0.000 0.451 196 L N 0.368 121.630 121.223 0.064 0.000 2.081 196 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 196 L C 2.030 178.928 176.870 0.047 0.000 1.080 196 L CA 1.910 56.785 54.840 0.059 0.000 0.754 196 L CB -1.391 40.684 42.059 0.028 0.000 0.893 196 L HN 0.508 nan 8.230 nan 0.000 0.433 197 N N -1.463 117.256 118.700 0.032 0.000 2.305 197 N HA -0.082 4.658 4.740 -0.000 0.000 0.179 197 N C 1.635 177.154 175.510 0.015 0.000 1.019 197 N CA 0.430 53.493 53.050 0.022 0.000 0.869 197 N CB 0.146 38.642 38.487 0.016 0.000 1.000 197 N HN 0.473 nan 8.380 nan 0.000 0.431 198 Q N 1.159 120.967 119.800 0.012 0.000 1.956 198 Q HA -0.099 4.241 4.340 -0.000 0.000 0.208 198 Q C 0.423 176.409 176.000 -0.024 0.000 0.998 198 Q CA 1.504 57.304 55.803 -0.005 0.000 0.855 198 Q CB -0.019 28.716 28.738 -0.005 0.000 0.928 198 Q HN 0.211 nan 8.270 nan 0.000 0.418 199 K N 0.227 120.602 120.400 -0.042 0.000 2.267 199 K HA 0.243 4.563 4.320 -0.000 0.000 0.236 199 K C -0.282 176.321 176.600 0.004 0.000 1.030 199 K CA -0.616 55.621 56.287 -0.084 0.000 0.930 199 K CB 0.708 33.020 32.500 -0.312 0.000 1.182 199 K HN -0.225 nan 8.250 nan 0.000 0.474 200 K N 2.016 122.429 120.400 0.021 0.000 2.296 200 K HA 0.190 4.510 4.320 -0.000 0.000 0.257 200 K C -1.152 175.535 176.600 0.145 0.000 1.088 200 K CA -0.298 56.032 56.287 0.071 0.000 0.980 200 K CB 0.452 32.983 32.500 0.051 0.000 1.430 200 K HN 0.351 nan 8.250 nan 0.000 0.441 201 V N 4.756 124.776 119.914 0.176 0.000 2.479 201 V HA -0.023 4.097 4.120 -0.000 0.000 0.281 201 V C 1.301 177.482 176.094 0.145 0.000 1.031 201 V CA 0.138 62.565 62.300 0.211 0.000 1.038 201 V CB 0.618 32.565 31.823 0.207 0.000 0.981 201 V HN 0.716 nan 8.190 nan 0.000 0.478 202 N N 3.382 122.160 118.700 0.130 0.000 2.251 202 N HA 0.222 4.962 4.740 -0.000 0.000 0.181 202 N C 0.078 175.647 175.510 0.099 0.000 1.019 202 N CA 0.535 53.642 53.050 0.095 0.000 0.862 202 N CB 0.309 38.842 38.487 0.077 0.000 0.992 202 N HN 0.668 nan 8.380 nan 0.000 0.429 203 L N -1.258 120.035 121.223 0.116 0.000 2.592 203 L HA 0.418 4.758 4.340 -0.000 0.000 0.258 203 L C -1.901 175.093 176.870 0.208 0.000 0.926 203 L CA -0.915 54.015 54.840 0.150 0.000 0.885 203 L CB 1.202 43.325 42.059 0.107 0.000 1.380 203 L HN -0.152 nan 8.230 nan 0.000 0.415 204 F N 5.230 125.247 119.950 0.112 0.000 2.408 204 F HA 0.698 5.225 4.527 -0.000 0.000 0.344 204 F C -1.385 174.520 175.800 0.176 0.000 1.112 204 F CA -0.675 57.394 58.000 0.114 0.000 1.096 204 F CB 1.319 40.369 39.000 0.083 0.000 1.129 204 F HN 0.459 nan 8.300 nan 0.000 0.486 205 F N 5.578 125.075 119.950 -0.755 0.000 2.569 205 F HA 0.650 5.177 4.527 -0.000 0.000 0.312 205 F C -0.861 174.508 175.800 -0.718 0.000 1.109 205 F CA -0.071 57.585 58.000 -0.575 0.000 0.919 205 F CB 1.846 40.689 39.000 -0.261 0.000 1.211 205 F HN 0.696 nan 8.300 nan 0.000 0.446 206 T N 3.521 117.186 114.554 -1.480 0.000 2.700 206 T HA 0.364 4.714 4.350 -0.000 0.000 0.307 206 T C -2.221 171.985 174.700 -0.823 0.000 1.580 206 T CA -0.736 60.753 62.100 -1.019 0.000 0.992 206 T CB 1.455 69.974 68.868 -0.582 0.000 1.577 206 T HN 0.785 nan 8.240 nan 0.000 0.496 207 E N 0.857 120.804 120.200 -0.423 0.000 2.187 207 E HA 0.668 5.018 4.350 -0.000 0.000 0.268 207 E C -1.170 175.382 176.600 -0.080 0.000 0.896 207 E CA -1.013 55.262 56.400 -0.210 0.000 0.766 207 E CB 1.947 31.614 29.700 -0.056 0.000 1.142 207 E HN 0.413 nan 8.360 nan 0.000 0.408 208 S N 3.373 119.050 115.700 -0.039 0.000 2.720 208 S HA 0.406 4.876 4.470 -0.000 0.000 0.278 208 S C -2.699 171.919 174.600 0.030 0.000 1.172 208 S CA -1.375 56.823 58.200 -0.003 0.000 1.019 208 S CB 1.055 64.250 63.200 -0.008 0.000 1.049 208 S HN 0.328 nan 8.310 nan 0.000 0.483 209 P HA 0.202 nan 4.420 nan 0.000 0.271 209 P C 0.069 177.346 177.300 -0.038 0.000 1.238 209 P CA -0.103 62.980 63.100 -0.027 0.000 0.794 209 P CB 0.427 32.063 31.700 -0.105 0.000 0.959 210 T N -0.226 114.270 114.554 -0.097 0.000 2.880 210 T HA 0.347 4.697 4.350 -0.000 0.000 0.279 210 T C -0.402 174.135 174.700 -0.272 0.000 0.990 210 T CA -0.588 61.464 62.100 -0.079 0.000 0.938 210 T CB 0.019 68.888 68.868 0.001 0.000 1.206 210 T HN 0.460 nan 8.240 nan 0.000 0.573 211 N N 0.208 118.833 118.700 -0.124 0.000 2.295 211 N HA 0.464 5.204 4.740 -0.000 0.000 0.293 211 N C -2.319 173.066 175.510 -0.209 0.000 1.040 211 N CA -1.773 51.171 53.050 -0.176 0.000 0.840 211 N CB 2.233 40.840 38.487 0.199 0.000 1.468 211 N HN 0.218 nan 8.380 nan 0.000 0.478 212 P HA 0.196 nan 4.420 nan 0.000 0.267 212 P C -0.188 176.737 177.300 -0.624 0.000 1.289 212 P CA 0.072 62.833 63.100 -0.566 0.000 0.866 212 P CB 0.067 31.433 31.700 -0.556 0.000 1.309 213 F N 0.391 120.177 119.950 -0.274 0.000 2.769 213 F HA 0.232 4.759 4.527 -0.000 0.000 0.304 213 F C 1.179 176.963 175.800 -0.027 0.000 1.158 213 F CA -0.394 57.437 58.000 -0.281 0.000 1.398 213 F CB -1.200 37.602 39.000 -0.329 0.000 1.094 213 F HN -0.303 nan 8.300 nan 0.000 0.553 214 L N -0.315 120.872 121.223 -0.060 0.000 3.851 214 L HA -0.323 4.017 4.340 -0.000 0.000 0.438 214 L C 0.652 177.599 176.870 0.129 0.000 1.171 214 L CA 0.268 55.051 54.840 -0.096 0.000 0.895 214 L CB -1.698 40.300 42.059 -0.102 0.000 1.800 214 L HN 0.122 nan 8.230 nan 0.000 0.960 215 R N -0.242 120.368 120.500 0.184 0.000 2.694 215 R HA 0.403 4.743 4.340 -0.000 0.000 0.268 215 R C 0.059 176.434 176.300 0.125 0.000 1.061 215 R CA -0.002 56.244 56.100 0.245 0.000 1.133 215 R CB 0.663 31.067 30.300 0.173 0.000 1.020 215 R HN 0.298 nan 8.270 nan 0.000 0.475 216 C N 1.059 120.438 119.300 0.131 0.000 2.561 216 C HA 0.561 5.021 4.460 -0.000 0.000 0.319 216 C C 0.155 175.172 174.990 0.045 0.000 1.198 216 C CA -0.864 58.181 59.018 0.047 0.000 1.665 216 C CB 1.867 29.605 27.740 -0.002 0.000 2.258 216 C HN 0.455 nan 8.230 nan 0.000 0.493 217 V N 1.696 121.630 119.914 0.034 0.000 2.459 217 V HA 0.257 4.377 4.120 -0.000 0.000 0.295 217 V C 0.010 176.113 176.094 0.015 0.000 1.029 217 V CA 0.027 62.356 62.300 0.048 0.000 0.874 217 V CB 1.714 33.600 31.823 0.104 0.000 0.985 217 V HN 0.923 nan 8.190 nan 0.000 0.438 218 D N 4.424 124.823 120.400 -0.003 0.000 2.541 218 D HA 0.091 4.731 4.640 -0.000 0.000 0.231 218 D C 1.260 177.548 176.300 -0.019 0.000 1.163 218 D CA 0.318 54.305 54.000 -0.022 0.000 1.077 218 D CB 0.017 40.801 40.800 -0.025 0.000 1.110 218 D HN 0.488 nan 8.370 nan 0.000 0.499 219 I N 1.340 121.905 120.570 -0.008 0.000 2.093 219 I HA -0.374 3.796 4.170 -0.000 0.000 0.239 219 I C 2.402 178.496 176.117 -0.038 0.000 1.026 219 I CA 1.500 62.797 61.300 -0.006 0.000 1.295 219 I CB -0.220 37.777 38.000 -0.005 0.000 1.007 219 I HN 0.430 nan 8.210 nan 0.000 0.401 220 E N 0.462 120.637 120.200 -0.041 0.000 2.065 220 E HA -0.311 4.039 4.350 -0.000 0.000 0.201 220 E C 2.147 178.705 176.600 -0.071 0.000 1.016 220 E CA 2.074 58.440 56.400 -0.056 0.000 0.818 220 E CB -0.161 29.516 29.700 -0.038 0.000 0.749 220 E HN 0.313 nan 8.360 nan 0.000 0.453 221 L N 0.602 121.791 121.223 -0.057 0.000 1.943 221 L HA -0.196 4.144 4.340 -0.000 0.000 0.215 221 L C 2.455 179.267 176.870 -0.097 0.000 1.074 221 L CA 1.704 56.507 54.840 -0.062 0.000 0.759 221 L CB -1.025 41.007 42.059 -0.044 0.000 0.888 221 L HN 0.043 nan 8.230 nan 0.000 0.433 222 V N -0.513 119.333 119.914 -0.114 0.000 2.250 222 V HA -0.372 3.748 4.120 -0.000 0.000 0.250 222 V C 2.676 178.661 176.094 -0.182 0.000 1.060 222 V CA 2.084 64.270 62.300 -0.189 0.000 1.030 222 V CB -1.282 30.409 31.823 -0.220 0.000 0.643 222 V HN 0.578 nan 8.190 nan 0.000 0.445 223 S N -1.031 114.570 115.700 -0.165 0.000 2.368 223 S HA -0.344 4.126 4.470 -0.000 0.000 0.226 223 S C 2.046 176.417 174.600 -0.381 0.000 1.044 223 S CA 2.339 60.356 58.200 -0.305 0.000 1.062 223 S CB -0.359 62.661 63.200 -0.299 0.000 0.931 223 S HN 0.594 nan 8.310 nan 0.000 0.440 224 K N 0.513 120.780 120.400 -0.221 0.000 2.001 224 K HA -0.097 4.223 4.320 -0.000 0.000 0.214 224 K C 2.074 178.634 176.600 -0.068 0.000 1.050 224 K CA 1.518 57.727 56.287 -0.130 0.000 0.934 224 K CB -0.375 32.079 32.500 -0.078 0.000 0.718 224 K HN 0.267 nan 8.250 nan 0.000 0.443 225 L N 0.407 121.585 121.223 -0.075 0.000 1.971 225 L HA -0.343 3.997 4.340 -0.000 0.000 0.215 225 L C 2.747 179.609 176.870 -0.012 0.000 1.072 225 L CA 1.510 56.321 54.840 -0.049 0.000 0.758 225 L CB -0.734 41.274 42.059 -0.085 0.000 0.889 225 L HN 0.429 nan 8.230 nan 0.000 0.433 226 C N -1.073 118.213 119.300 -0.024 0.000 2.413 226 C HA -0.207 4.253 4.460 -0.000 0.000 0.276 226 C C 2.611 177.714 174.990 0.188 0.000 1.236 226 C CA 0.699 59.759 59.018 0.070 0.000 1.735 226 C CB -1.417 26.382 27.740 0.098 0.000 2.031 226 C HN 0.495 nan 8.230 nan 0.000 0.474 227 H N -0.331 118.747 119.070 0.014 0.000 2.489 227 H HA -0.137 4.419 4.556 -0.000 0.000 0.293 227 H C 2.225 177.562 175.328 0.016 0.000 1.066 227 H CA 0.986 57.047 56.048 0.021 0.000 1.305 227 H CB -0.053 29.721 29.762 0.019 0.000 1.386 227 H HN 0.625 nan 8.280 nan 0.000 0.551 228 E N 0.703 120.982 120.200 0.132 0.000 2.204 228 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 228 E C 1.172 177.805 176.600 0.055 0.000 0.989 228 E CA 0.610 57.053 56.400 0.072 0.000 0.824 228 E CB 0.367 30.092 29.700 0.043 0.000 0.756 228 E HN 0.234 nan 8.360 nan 0.000 0.477 229 K N -1.089 119.348 120.400 0.062 0.000 2.373 229 K HA 0.161 4.481 4.320 -0.000 0.000 0.202 229 K C 0.835 177.467 176.600 0.052 0.000 1.025 229 K CA 0.625 56.943 56.287 0.051 0.000 1.115 229 K CB 1.428 33.959 32.500 0.051 0.000 0.858 229 K HN 0.229 nan 8.250 nan 0.000 0.525 230 G N 1.420 110.250 108.800 0.049 0.000 2.179 230 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.260 230 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.260 230 G C 0.455 175.375 174.900 0.034 0.000 0.977 230 G CA 0.348 45.462 45.100 0.023 0.000 0.641 230 G HN 0.532 nan 8.290 nan 0.000 0.533 231 A N -0.362 122.507 122.820 0.081 0.000 2.366 231 A HA 0.727 5.047 4.320 -0.000 0.000 0.249 231 A C 0.448 178.112 177.584 0.132 0.000 1.084 231 A CA 0.228 52.334 52.037 0.115 0.000 0.794 231 A CB 0.430 19.521 19.000 0.152 0.000 1.034 231 A HN 0.895 nan 8.150 nan 0.000 0.491 232 L N 0.837 122.146 121.223 0.143 0.000 2.334 232 L HA 0.531 4.871 4.340 -0.000 0.000 0.275 232 L C -0.682 176.337 176.870 0.248 0.000 1.036 232 L CA -0.688 54.244 54.840 0.154 0.000 0.807 232 L CB 1.935 44.052 42.059 0.096 0.000 1.231 232 L HN 0.417 nan 8.230 nan 0.000 0.438 233 V N 1.344 121.427 119.914 0.282 0.000 2.409 233 V HA 0.325 4.445 4.120 -0.000 0.000 0.291 233 V C -0.607 175.603 176.094 0.194 0.000 1.020 233 V CA -0.613 61.866 62.300 0.298 0.000 0.848 233 V CB 1.590 33.595 31.823 0.305 0.000 0.990 233 V HN 0.848 nan 8.190 nan 0.000 0.430 234 C N 7.562 126.948 119.300 0.145 0.000 2.369 234 C HA 0.726 5.186 4.460 -0.000 0.000 0.322 234 C C -0.666 174.265 174.990 -0.099 0.000 1.258 234 C CA -0.438 58.648 59.018 0.113 0.000 1.487 234 C CB -0.039 27.887 27.740 0.310 0.000 2.165 234 C HN 0.733 nan 8.230 nan 0.000 0.483 235 I N 5.257 125.765 120.570 -0.104 0.000 2.404 235 I HA 0.329 4.499 4.170 -0.000 0.000 0.293 235 I C -0.044 175.934 176.117 -0.232 0.000 0.992 235 I CA -0.052 61.116 61.300 -0.220 0.000 1.149 235 I CB 1.561 39.496 38.000 -0.107 0.000 1.315 235 I HN 0.660 nan 8.210 nan 0.000 0.446 236 D N 5.190 125.398 120.400 -0.320 0.000 2.494 236 D HA 0.251 4.891 4.640 -0.000 0.000 0.217 236 D C 1.036 177.229 176.300 -0.179 0.000 1.153 236 D CA -0.187 53.684 54.000 -0.214 0.000 0.954 236 D CB 0.851 41.562 40.800 -0.147 0.000 1.034 236 D HN 0.760 nan 8.370 nan 0.000 0.518 237 G N 2.447 111.055 108.800 -0.319 0.000 3.332 237 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.242 237 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.242 237 G C 1.381 176.270 174.900 -0.018 0.000 1.276 237 G CA -0.036 44.958 45.100 -0.177 0.000 0.988 237 G HN 0.416 nan 8.290 nan 0.000 0.517 238 T N 1.077 115.637 114.554 0.011 0.000 2.592 238 T HA -0.259 4.091 4.350 -0.000 0.000 0.267 238 T C 1.880 176.807 174.700 0.379 0.000 1.060 238 T CA 1.494 63.725 62.100 0.218 0.000 1.167 238 T CB -0.345 68.556 68.868 0.056 0.000 0.863 238 T HN 0.324 nan 8.240 nan 0.000 0.431 239 F N 1.196 121.361 119.950 0.358 0.000 2.216 239 F HA 0.033 4.560 4.527 -0.000 0.000 0.300 239 F C 2.500 178.405 175.800 0.175 0.000 1.085 239 F CA 0.779 59.020 58.000 0.402 0.000 1.326 239 F CB -0.623 38.487 39.000 0.182 0.000 1.027 239 F HN 0.160 nan 8.300 nan 0.000 0.497 240 A N -1.208 121.776 122.820 0.273 0.000 1.854 240 A HA 0.095 4.415 4.320 -0.000 0.000 0.214 240 A C 0.861 178.439 177.584 -0.009 0.000 1.192 240 A CA 1.473 53.565 52.037 0.091 0.000 0.611 240 A CB -0.672 18.376 19.000 0.080 0.000 0.832 240 A HN 0.263 nan 8.150 nan 0.000 0.442 241 T N -1.424 113.202 114.554 0.119 0.000 0.541 241 T HA -0.069 4.281 4.350 -0.000 0.000 0.774 241 T C -2.356 172.350 174.700 0.011 0.000 0.992 241 T CA 0.131 62.235 62.100 0.007 0.000 4.077 241 T CB -0.553 68.192 68.868 -0.206 0.000 2.303 241 T HN 0.251 nan 8.240 nan 0.000 0.398 242 P HA -0.005 nan 4.420 nan 0.000 0.229 242 P C 1.424 178.693 177.300 -0.051 0.000 1.150 242 P CA 0.916 63.986 63.100 -0.050 0.000 0.765 242 P CB 0.060 31.682 31.700 -0.130 0.000 0.783 243 L N -0.962 120.218 121.223 -0.072 0.000 2.202 243 L HA 0.059 4.399 4.340 -0.000 0.000 0.205 243 L C 1.847 178.671 176.870 -0.078 0.000 1.083 243 L CA 0.935 55.734 54.840 -0.068 0.000 0.790 243 L CB -0.710 41.311 42.059 -0.063 0.000 0.942 243 L HN -0.069 nan 8.230 nan 0.000 0.452 244 N N 0.391 119.033 118.700 -0.097 0.000 2.467 244 N HA -0.026 4.714 4.740 -0.000 0.000 0.184 244 N C 0.008 175.453 175.510 -0.108 0.000 1.106 244 N CA 0.249 53.221 53.050 -0.130 0.000 0.892 244 N CB 0.328 38.718 38.487 -0.163 0.000 0.969 244 N HN 0.515 nan 8.380 nan 0.000 0.454 245 Q N -1.461 118.305 119.800 -0.057 0.000 2.736 245 Q HA 0.190 4.530 4.340 -0.000 0.000 0.273 245 Q C -1.863 174.136 176.000 -0.001 0.000 0.948 245 Q CA -0.878 54.904 55.803 -0.036 0.000 0.854 245 Q CB 0.873 29.591 28.738 -0.033 0.000 1.569 245 Q HN -0.214 nan 8.270 nan 0.000 0.405 246 K N 1.671 122.069 120.400 -0.003 0.000 2.562 246 K HA 0.428 4.748 4.320 -0.000 0.000 0.206 246 K C 0.430 177.039 176.600 0.015 0.000 1.033 246 K CA 0.216 56.511 56.287 0.014 0.000 1.029 246 K CB 1.473 33.975 32.500 0.003 0.000 1.393 246 K HN 0.736 nan 8.250 nan 0.000 0.539 247 A N 2.509 125.344 122.820 0.024 0.000 1.927 247 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 247 A C 1.997 179.594 177.584 0.022 0.000 1.185 247 A CA 1.475 53.521 52.037 0.015 0.000 0.639 247 A CB -0.453 18.551 19.000 0.007 0.000 0.820 247 A HN 0.618 nan 8.150 nan 0.000 0.451 248 L N -1.139 120.104 121.223 0.033 0.000 2.012 248 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 248 L C 3.139 180.027 176.870 0.029 0.000 1.073 248 L CA 1.248 56.111 54.840 0.038 0.000 0.748 248 L CB -0.553 41.531 42.059 0.041 0.000 0.891 248 L HN 0.483 nan 8.230 nan 0.000 0.431 249 A N -0.157 122.674 122.820 0.019 0.000 1.933 249 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 249 A C 2.098 179.684 177.584 0.004 0.000 1.175 249 A CA 1.211 53.255 52.037 0.011 0.000 0.628 249 A CB -0.656 18.347 19.000 0.004 0.000 0.814 249 A HN 0.409 nan 8.150 nan 0.000 0.444 250 L N -1.606 119.617 121.223 -0.001 0.000 2.549 250 L HA 0.048 4.388 4.340 -0.000 0.000 0.229 250 L C 1.826 178.680 176.870 -0.026 0.000 1.158 250 L CA 0.832 55.663 54.840 -0.014 0.000 0.842 250 L CB -0.497 41.553 42.059 -0.016 0.000 0.952 250 L HN 0.660 nan 8.230 nan 0.000 0.452 251 G N -0.930 107.863 108.800 -0.012 0.000 2.380 251 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.197 251 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.197 251 G C 0.510 175.408 174.900 -0.003 0.000 1.001 251 G CA -0.181 44.899 45.100 -0.033 0.000 0.668 251 G HN 0.437 nan 8.290 nan 0.000 0.483 252 A N 0.695 123.526 122.820 0.018 0.000 2.586 252 A HA 0.419 4.739 4.320 -0.000 0.000 0.231 252 A C 1.241 178.903 177.584 0.129 0.000 1.055 252 A CA 1.322 53.403 52.037 0.073 0.000 0.756 252 A CB 0.189 19.221 19.000 0.053 0.000 0.988 252 A HN 0.251 nan 8.150 nan 0.000 0.509 253 D N 0.307 120.815 120.400 0.181 0.000 2.149 253 D HA 0.119 4.759 4.640 -0.000 0.000 0.206 253 D C 0.166 176.524 176.300 0.096 0.000 0.967 253 D CA 1.338 55.429 54.000 0.152 0.000 0.848 253 D CB 0.044 40.935 40.800 0.153 0.000 0.998 253 D HN 0.493 nan 8.370 nan 0.000 0.474 254 L N 0.427 121.706 121.223 0.093 0.000 2.431 254 L HA 0.431 4.771 4.340 -0.000 0.000 0.266 254 L C -0.841 176.060 176.870 0.051 0.000 0.978 254 L CA -0.810 54.072 54.840 0.070 0.000 0.822 254 L CB 3.339 45.442 42.059 0.073 0.000 1.310 254 L HN -0.310 nan 8.230 nan 0.000 0.409 255 V N 4.961 124.897 119.914 0.036 0.000 2.487 255 V HA 0.710 4.830 4.120 -0.000 0.000 0.298 255 V C -0.969 175.116 176.094 -0.016 0.000 1.028 255 V CA -0.431 61.862 62.300 -0.011 0.000 0.860 255 V CB 1.889 33.721 31.823 0.015 0.000 0.991 255 V HN 0.621 nan 8.190 nan 0.000 0.427 256 L N 4.889 126.050 121.223 -0.102 0.000 2.323 256 L HA 0.836 5.176 4.340 -0.000 0.000 0.265 256 L C -0.585 176.128 176.870 -0.262 0.000 1.012 256 L CA -0.190 54.615 54.840 -0.059 0.000 0.820 256 L CB 2.281 44.353 42.059 0.021 0.000 1.334 256 L HN 0.686 nan 8.230 nan 0.000 0.427 257 H N -0.047 119.030 119.070 0.012 0.000 2.946 257 H HA 0.413 4.969 4.556 -0.000 0.000 0.365 257 H C -1.162 174.146 175.328 -0.033 0.000 1.197 257 H CA -0.750 55.300 56.048 0.003 0.000 1.131 257 H CB 2.321 32.087 29.762 0.007 0.000 1.849 257 H HN 0.737 nan 8.280 nan 0.000 0.555 258 S N 0.897 116.638 115.700 0.069 0.000 2.567 258 S HA 0.337 4.807 4.470 -0.000 0.000 0.262 258 S C 1.140 175.695 174.600 -0.075 0.000 1.237 258 S CA -0.129 58.037 58.200 -0.057 0.000 1.093 258 S CB -0.102 62.996 63.200 -0.171 0.000 1.095 258 S HN 0.711 nan 8.310 nan 0.000 0.489 259 A N 3.860 126.654 122.820 -0.042 0.000 2.139 259 A HA -0.063 4.257 4.320 -0.000 0.000 0.221 259 A C 2.053 179.570 177.584 -0.111 0.000 1.159 259 A CA 2.155 54.157 52.037 -0.059 0.000 0.662 259 A CB -1.198 17.773 19.000 -0.049 0.000 0.796 259 A HN 0.780 nan 8.150 nan 0.000 0.463 260 T N 0.110 114.568 114.554 -0.161 0.000 2.803 260 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 260 T C 1.718 176.234 174.700 -0.307 0.000 1.052 260 T CA 1.578 63.551 62.100 -0.213 0.000 1.136 260 T CB -0.066 68.655 68.868 -0.245 0.000 0.864 260 T HN 0.546 nan 8.240 nan 0.000 0.467 261 K N 0.699 120.854 120.400 -0.409 0.000 2.311 261 K HA 0.219 4.539 4.320 -0.000 0.000 0.206 261 K C 1.853 178.200 176.600 -0.422 0.000 1.056 261 K CA 0.574 56.484 56.287 -0.630 0.000 1.051 261 K CB -1.065 30.813 32.500 -1.037 0.000 1.299 261 K HN 0.231 nan 8.250 nan 0.000 0.461 262 F N 1.931 121.802 119.950 -0.132 0.000 2.098 262 F HA 0.010 4.537 4.527 -0.000 0.000 0.294 262 F C 2.573 178.342 175.800 -0.052 0.000 1.107 262 F CA 0.798 58.770 58.000 -0.045 0.000 1.234 262 F CB -1.014 37.995 39.000 0.013 0.000 1.002 262 F HN -0.016 nan 8.300 nan 0.000 0.472 263 L N -0.284 121.011 121.223 0.120 0.000 2.021 263 L HA -0.251 4.089 4.340 -0.000 0.000 0.215 263 L C 2.632 179.518 176.870 0.027 0.000 1.074 263 L CA 1.776 56.633 54.840 0.029 0.000 0.760 263 L CB -1.367 40.671 42.059 -0.035 0.000 0.889 263 L HN 0.327 nan 8.230 nan 0.000 0.433 264 G N -1.766 107.038 108.800 0.006 0.000 2.492 264 G HA2 0.054 4.014 3.960 -0.000 0.000 0.214 264 G HA3 0.054 4.014 3.960 -0.000 0.000 0.214 264 G C 1.284 176.259 174.900 0.125 0.000 1.147 264 G CA 0.460 45.582 45.100 0.037 0.000 0.809 264 G HN 0.534 nan 8.290 nan 0.000 0.533 265 G N -0.124 108.685 108.800 0.015 0.000 2.439 265 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.305 265 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.305 265 G C 0.564 175.340 174.900 -0.206 0.000 0.966 265 G CA 1.393 46.453 45.100 -0.067 0.000 0.890 265 G HN 0.668 nan 8.290 nan 0.000 0.513 266 H N -1.168 117.868 119.070 -0.057 0.000 3.230 266 H HA 0.214 4.769 4.556 -0.000 0.000 0.259 266 H C 1.121 176.407 175.328 -0.070 0.000 1.195 266 H CA -0.211 55.811 56.048 -0.043 0.000 1.112 266 H CB 0.470 30.214 29.762 -0.031 0.000 1.638 266 H HN 0.304 nan 8.280 nan 0.000 0.624 267 N N 2.346 121.029 118.700 -0.029 0.000 2.714 267 N HA -0.159 4.581 4.740 -0.000 0.000 0.253 267 N C -0.900 174.569 175.510 -0.067 0.000 1.024 267 N CA 1.514 54.511 53.050 -0.089 0.000 0.726 267 N CB -1.006 37.413 38.487 -0.114 0.000 0.908 267 N HN 0.757 nan 8.380 nan 0.000 0.542 268 D N -2.285 118.088 120.400 -0.044 0.000 2.881 268 D HA 0.339 4.979 4.640 -0.000 0.000 0.325 268 D C -0.183 176.088 176.300 -0.048 0.000 1.621 268 D CA -0.327 53.646 54.000 -0.045 0.000 0.785 268 D CB -0.145 40.642 40.800 -0.021 0.000 1.233 268 D HN 0.097 nan 8.370 nan 0.000 0.447 269 V N -0.272 119.603 119.914 -0.064 0.000 3.022 269 V HA 0.346 4.466 4.120 -0.000 0.000 0.272 269 V C -2.017 174.028 176.094 -0.082 0.000 1.584 269 V CA -0.795 61.468 62.300 -0.062 0.000 0.974 269 V CB 1.774 33.569 31.823 -0.046 0.000 1.219 269 V HN 0.194 nan 8.190 nan 0.000 0.450 270 L N 4.954 126.132 121.223 -0.075 0.000 2.331 270 L HA 1.046 5.386 4.340 -0.000 0.000 0.275 270 L C 0.020 176.850 176.870 -0.067 0.000 1.022 270 L CA -0.350 54.439 54.840 -0.084 0.000 0.812 270 L CB 1.738 43.752 42.059 -0.075 0.000 1.257 270 L HN 1.078 nan 8.230 nan 0.000 0.435 271 A N 1.104 123.881 122.820 -0.071 0.000 2.572 271 A HA 0.630 4.950 4.320 -0.000 0.000 0.303 271 A C -0.604 176.949 177.584 -0.053 0.000 1.059 271 A CA -0.156 51.849 52.037 -0.054 0.000 0.788 271 A CB 1.117 20.087 19.000 -0.049 0.000 1.282 271 A HN 0.794 nan 8.150 nan 0.000 0.397 272 G N -0.636 108.138 108.800 -0.043 0.000 2.462 272 G HA2 0.691 4.651 3.960 -0.000 0.000 0.319 272 G HA3 0.691 4.651 3.960 -0.000 0.000 0.319 272 G C -0.280 174.601 174.900 -0.031 0.000 1.171 272 G CA -0.069 45.008 45.100 -0.038 0.000 0.920 272 G HN 2.335 nan 8.290 nan 0.000 0.499 273 C N 1.359 120.656 119.300 -0.006 0.000 2.947 273 C HA 0.693 5.153 4.460 -0.000 0.000 0.401 273 C C -1.111 173.902 174.990 0.037 0.000 1.019 273 C CA -0.963 58.060 59.018 0.008 0.000 1.230 273 C CB -0.473 27.282 27.740 0.025 0.000 1.644 273 C HN 0.643 nan 8.230 nan 0.000 0.523 274 I N 5.275 125.851 120.570 0.009 0.000 2.498 274 I HA 0.595 4.765 4.170 -0.000 0.000 0.290 274 I C 0.034 176.167 176.117 0.027 0.000 1.032 274 I CA 0.012 61.325 61.300 0.022 0.000 1.073 274 I CB 2.424 40.419 38.000 -0.009 0.000 1.251 274 I HN 0.794 nan 8.210 nan 0.000 0.426 275 S N 3.211 118.941 115.700 0.051 0.000 2.568 275 S HA 1.001 5.471 4.470 -0.000 0.000 0.293 275 S C -0.076 174.549 174.600 0.043 0.000 1.089 275 S CA -0.742 57.485 58.200 0.044 0.000 0.945 275 S CB 2.470 65.705 63.200 0.057 0.000 1.077 275 S HN 1.064 nan 8.310 nan 0.000 0.485 276 G N 0.775 109.596 108.800 0.035 0.000 2.367 276 G HA2 0.411 4.371 3.960 -0.000 0.000 0.272 276 G HA3 0.411 4.371 3.960 -0.000 0.000 0.272 276 G C -3.588 171.331 174.900 0.031 0.000 1.271 276 G CA -0.730 44.393 45.100 0.037 0.000 0.893 276 G HN 0.545 nan 8.290 nan 0.000 0.485 277 P HA 0.266 nan 4.420 nan 0.000 0.276 277 P C 1.285 178.596 177.300 0.019 0.000 1.230 277 P CA -0.391 62.724 63.100 0.024 0.000 0.776 277 P CB 1.698 33.412 31.700 0.024 0.000 0.888 278 L N 3.237 124.470 121.223 0.017 0.000 1.951 278 L HA -0.256 4.084 4.340 -0.000 0.000 0.222 278 L C 2.611 179.487 176.870 0.010 0.000 1.078 278 L CA 2.059 56.908 54.840 0.015 0.000 0.778 278 L CB -0.507 41.562 42.059 0.016 0.000 0.893 278 L HN 0.479 nan 8.230 nan 0.000 0.436 279 K N -0.446 119.958 120.400 0.008 0.000 2.207 279 K HA -0.262 4.058 4.320 -0.000 0.000 0.208 279 K C 1.913 178.514 176.600 0.002 0.000 1.046 279 K CA 1.804 58.093 56.287 0.003 0.000 0.929 279 K CB -0.122 32.379 32.500 0.002 0.000 0.720 279 K HN 0.409 nan 8.250 nan 0.000 0.463 280 L N -0.579 120.648 121.223 0.006 0.000 2.116 280 L HA -0.097 4.243 4.340 -0.000 0.000 0.200 280 L C 2.397 179.269 176.870 0.003 0.000 1.084 280 L CA 0.585 55.428 54.840 0.006 0.000 0.766 280 L CB -0.523 41.544 42.059 0.013 0.000 0.930 280 L HN 0.038 nan 8.230 nan 0.000 0.453 281 V N 0.057 119.974 119.914 0.005 0.000 2.380 281 V HA -0.329 3.791 4.120 -0.000 0.000 0.251 281 V C 2.802 178.887 176.094 -0.014 0.000 1.063 281 V CA 2.528 64.826 62.300 -0.003 0.000 1.055 281 V CB -0.231 31.593 31.823 0.002 0.000 0.657 281 V HN 0.722 nan 8.190 nan 0.000 0.455 282 S N -0.938 114.757 115.700 -0.010 0.000 2.370 282 S HA -0.265 4.205 4.470 -0.000 0.000 0.226 282 S C 1.940 176.520 174.600 -0.032 0.000 1.033 282 S CA 1.671 59.859 58.200 -0.020 0.000 1.011 282 S CB -0.756 62.440 63.200 -0.007 0.000 0.852 282 S HN 0.738 nan 8.310 nan 0.000 0.457 283 E N 0.980 121.169 120.200 -0.018 0.000 2.273 283 E HA -0.094 4.256 4.350 -0.000 0.000 0.198 283 E C 1.977 178.567 176.600 -0.016 0.000 1.002 283 E CA 1.354 57.745 56.400 -0.015 0.000 0.828 283 E CB -0.265 29.433 29.700 -0.005 0.000 0.747 283 E HN 0.736 nan 8.360 nan 0.000 0.491 284 I N -0.354 120.204 120.570 -0.020 0.000 2.429 284 I HA -0.119 4.051 4.170 -0.000 0.000 0.247 284 I C 2.619 178.725 176.117 -0.018 0.000 1.099 284 I CA 0.366 61.657 61.300 -0.014 0.000 1.422 284 I CB -0.329 37.658 38.000 -0.022 0.000 1.112 284 I HN -0.047 nan 8.210 nan 0.000 0.430 285 R N 1.888 122.350 120.500 -0.064 0.000 2.117 285 R HA -0.209 4.131 4.340 -0.000 0.000 0.243 285 R C 2.059 178.183 176.300 -0.293 0.000 1.143 285 R CA 1.928 57.947 56.100 -0.134 0.000 0.968 285 R CB -0.249 29.952 30.300 -0.165 0.000 0.863 285 R HN 0.311 nan 8.270 nan 0.000 0.444 286 N N 0.510 119.088 118.700 -0.204 0.000 2.013 286 N HA -0.197 4.543 4.740 -0.000 0.000 0.195 286 N C 1.569 177.062 175.510 -0.029 0.000 1.051 286 N CA 1.592 54.553 53.050 -0.148 0.000 0.851 286 N CB -0.639 37.816 38.487 -0.055 0.000 1.044 286 N HN 0.226 nan 8.380 nan 0.000 0.422 287 L N 0.829 122.062 121.223 0.016 0.000 2.127 287 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 287 L C 2.122 179.055 176.870 0.106 0.000 1.089 287 L CA 1.872 56.748 54.840 0.060 0.000 0.757 287 L CB -1.139 40.952 42.059 0.054 0.000 0.899 287 L HN 0.352 nan 8.230 nan 0.000 0.434 288 H N -1.094 117.982 119.070 0.011 0.000 2.387 288 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 288 H C 1.898 177.348 175.328 0.203 0.000 1.090 288 H CA 2.185 58.272 56.048 0.064 0.000 1.332 288 H CB -0.398 29.377 29.762 0.022 0.000 1.386 288 H HN 0.652 nan 8.280 nan 0.000 0.516 289 H N -1.289 117.796 119.070 0.025 0.000 2.567 289 H HA 0.018 4.574 4.556 -0.000 0.000 0.276 289 H C 1.254 176.661 175.328 0.131 0.000 1.016 289 H CA 0.671 56.776 56.048 0.095 0.000 1.186 289 H CB 0.401 30.234 29.762 0.118 0.000 1.351 289 H HN 0.402 nan 8.280 nan 0.000 0.605 290 I N -0.768 119.901 120.570 0.166 0.000 3.443 290 I HA -0.109 4.061 4.170 -0.000 0.000 0.277 290 I C 1.655 177.818 176.117 0.075 0.000 1.169 290 I CA 0.177 61.554 61.300 0.128 0.000 1.419 290 I CB 0.290 38.353 38.000 0.104 0.000 1.331 290 I HN 0.108 nan 8.210 nan 0.000 0.458 291 L N 1.377 122.634 121.223 0.057 0.000 2.353 291 L HA -0.025 4.315 4.340 -0.000 0.000 0.220 291 L C 1.071 177.955 176.870 0.024 0.000 1.133 291 L CA 0.825 55.696 54.840 0.052 0.000 0.798 291 L CB -1.268 40.837 42.059 0.078 0.000 0.922 291 L HN 0.554 nan 8.230 nan 0.000 0.445 292 G N 0.844 109.625 108.800 -0.033 0.000 2.370 292 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.293 292 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.293 292 G C 0.579 175.462 174.900 -0.028 0.000 0.992 292 G CA 0.252 45.315 45.100 -0.061 0.000 1.247 292 G HN 0.553 nan 8.290 nan 0.000 0.505 293 G N -0.428 108.371 108.800 -0.001 0.000 3.936 293 G HA2 0.689 4.649 3.960 -0.000 0.000 0.296 293 G HA3 0.689 4.649 3.960 -0.000 0.000 0.296 293 G C 0.848 175.871 174.900 0.205 0.000 1.121 293 G CA 0.840 46.011 45.100 0.119 0.000 0.899 293 G HN 1.680 nan 8.290 nan 0.000 0.542 294 A N 0.122 123.012 122.820 0.116 0.000 2.586 294 A HA 0.344 4.664 4.320 -0.000 0.000 0.231 294 A C 0.036 177.669 177.584 0.082 0.000 1.055 294 A CA 0.148 52.269 52.037 0.141 0.000 0.756 294 A CB 0.405 19.409 19.000 0.006 0.000 0.988 294 A HN 0.809 nan 8.150 nan 0.000 0.509 295 L N 2.563 123.827 121.223 0.069 0.000 2.289 295 L HA 0.304 4.644 4.340 -0.000 0.000 0.285 295 L C 0.457 177.318 176.870 -0.015 0.000 1.049 295 L CA -0.461 54.389 54.840 0.017 0.000 0.804 295 L CB 0.916 42.979 42.059 0.007 0.000 1.195 295 L HN 0.831 nan 8.230 nan 0.000 0.428 296 N N 5.415 124.099 118.700 -0.026 0.000 2.492 296 N HA 0.088 4.828 4.740 -0.000 0.000 0.260 296 N C -1.952 173.538 175.510 -0.033 0.000 1.215 296 N CA -1.030 51.996 53.050 -0.041 0.000 0.923 296 N CB 1.586 40.048 38.487 -0.041 0.000 1.092 296 N HN 0.471 nan 8.380 nan 0.000 0.448 297 P HA -0.145 nan 4.420 nan 0.000 0.215 297 P C 0.929 178.234 177.300 0.009 0.000 1.157 297 P CA 1.418 64.503 63.100 -0.025 0.000 0.874 297 P CB 0.185 31.859 31.700 -0.044 0.000 0.790 298 N N -0.483 118.211 118.700 -0.010 0.000 2.094 298 N HA -0.185 4.555 4.740 -0.000 0.000 0.191 298 N C 1.727 177.264 175.510 0.045 0.000 1.023 298 N CA 1.720 54.774 53.050 0.008 0.000 0.857 298 N CB -0.655 37.817 38.487 -0.026 0.000 1.013 298 N HN 0.096 nan 8.380 nan 0.000 0.426 299 A N 1.542 124.369 122.820 0.012 0.000 1.858 299 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 299 A C 2.491 180.082 177.584 0.012 0.000 1.190 299 A CA 2.010 54.049 52.037 0.004 0.000 0.617 299 A CB -1.000 17.990 19.000 -0.016 0.000 0.827 299 A HN 0.334 nan 8.150 nan 0.000 0.443 300 A N -1.210 121.617 122.820 0.012 0.000 1.884 300 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 300 A C 2.178 179.769 177.584 0.011 0.000 1.197 300 A CA 2.107 54.145 52.037 0.002 0.000 0.637 300 A CB -1.153 17.849 19.000 0.003 0.000 0.827 300 A HN 0.836 nan 8.150 nan 0.000 0.450 301 Y N 0.380 120.649 120.300 -0.052 0.000 2.097 301 Y HA -0.220 4.330 4.550 -0.000 0.000 0.282 301 Y C 2.092 177.956 175.900 -0.059 0.000 1.152 301 Y CA 2.071 60.140 58.100 -0.053 0.000 1.136 301 Y CB -0.381 38.048 38.460 -0.051 0.000 0.975 301 Y HN 0.239 nan 8.280 nan 0.000 0.498 302 L N -0.565 120.701 121.223 0.073 0.000 2.129 302 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 302 L C 2.316 179.105 176.870 -0.136 0.000 1.087 302 L CA 1.548 56.370 54.840 -0.030 0.000 0.757 302 L CB -0.555 41.508 42.059 0.007 0.000 0.896 302 L HN 0.322 nan 8.230 nan 0.000 0.434 303 I N -0.443 120.061 120.570 -0.110 0.000 2.233 303 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 303 I C 2.317 178.342 176.117 -0.153 0.000 1.093 303 I CA 1.226 62.465 61.300 -0.101 0.000 1.380 303 I CB -0.114 37.842 38.000 -0.074 0.000 1.067 303 I HN 0.077 nan 8.210 nan 0.000 0.413 304 I N -0.051 120.386 120.570 -0.222 0.000 2.248 304 I HA -0.348 3.822 4.170 -0.000 0.000 0.248 304 I C 2.700 178.627 176.117 -0.317 0.000 1.107 304 I CA 1.349 62.489 61.300 -0.267 0.000 1.373 304 I CB -0.483 37.321 38.000 -0.327 0.000 1.055 304 I HN 0.223 nan 8.210 nan 0.000 0.418 305 R N 0.842 121.076 120.500 -0.443 0.000 2.075 305 R HA -0.108 4.232 4.340 -0.000 0.000 0.232 305 R C 2.366 178.555 176.300 -0.185 0.000 1.126 305 R CA 1.491 57.373 56.100 -0.364 0.000 0.963 305 R CB -0.459 29.598 30.300 -0.406 0.000 0.858 305 R HN 0.430 nan 8.270 nan 0.000 0.435 306 G N 0.685 109.400 108.800 -0.142 0.000 2.421 306 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 306 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 306 G C 1.398 176.332 174.900 0.057 0.000 1.171 306 G CA 0.580 45.693 45.100 0.021 0.000 0.775 306 G HN 0.234 nan 8.290 nan 0.000 0.543 307 M N 0.414 120.006 119.600 -0.014 0.000 2.539 307 M HA 0.024 4.504 4.480 -0.000 0.000 0.261 307 M C 2.181 178.479 176.300 -0.003 0.000 1.069 307 M CA 0.634 55.927 55.300 -0.011 0.000 1.081 307 M CB -0.029 32.534 32.600 -0.062 0.000 1.412 307 M HN 0.045 nan 8.290 nan 0.000 0.482 308 K N 0.013 120.401 120.400 -0.020 0.000 2.209 308 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 308 K C 1.452 178.121 176.600 0.114 0.000 1.048 308 K CA 1.570 57.853 56.287 -0.008 0.000 0.940 308 K CB -0.382 32.090 32.500 -0.047 0.000 0.729 308 K HN 0.426 nan 8.250 nan 0.000 0.451 309 T N -1.675 112.964 114.554 0.142 0.000 3.415 309 T HA 0.164 4.514 4.350 -0.000 0.000 0.282 309 T C 1.086 175.904 174.700 0.196 0.000 1.007 309 T CA -0.457 61.750 62.100 0.178 0.000 0.958 309 T CB 0.052 68.975 68.868 0.093 0.000 1.171 309 T HN -0.118 nan 8.240 nan 0.000 0.500 310 L N 2.699 124.081 121.223 0.265 0.000 1.976 310 L HA -0.040 4.300 4.340 -0.000 0.000 0.209 310 L C 2.664 179.674 176.870 0.234 0.000 1.071 310 L CA 2.331 57.286 54.840 0.191 0.000 0.746 310 L CB -0.902 41.213 42.059 0.093 0.000 0.890 310 L HN 0.663 nan 8.230 nan 0.000 0.432 311 H N -0.239 118.829 119.070 -0.003 0.000 2.289 311 H HA -0.198 4.358 4.556 -0.000 0.000 0.296 311 H C 2.259 177.592 175.328 0.007 0.000 1.091 311 H CA 2.150 58.194 56.048 -0.007 0.000 1.274 311 H CB -1.548 28.212 29.762 -0.005 0.000 1.364 311 H HN 0.399 nan 8.280 nan 0.000 0.490 312 L N 0.262 121.208 121.223 -0.461 0.000 2.021 312 L HA -0.203 4.137 4.340 -0.000 0.000 0.215 312 L C 3.048 179.866 176.870 -0.086 0.000 1.074 312 L CA 2.011 56.666 54.840 -0.308 0.000 0.760 312 L CB -0.606 41.251 42.059 -0.338 0.000 0.889 312 L HN 0.227 nan 8.230 nan 0.000 0.433 313 R N -0.463 120.024 120.500 -0.021 0.000 2.075 313 R HA -0.098 4.242 4.340 -0.000 0.000 0.232 313 R C 2.296 178.639 176.300 0.071 0.000 1.126 313 R CA 1.155 57.278 56.100 0.039 0.000 0.963 313 R CB -0.409 29.926 30.300 0.057 0.000 0.858 313 R HN 0.184 nan 8.270 nan 0.000 0.435 314 V N 1.134 121.081 119.914 0.055 0.000 2.261 314 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 314 V C 2.360 178.468 176.094 0.023 0.000 1.047 314 V CA 1.732 64.043 62.300 0.019 0.000 1.015 314 V CB -0.637 31.162 31.823 -0.040 0.000 0.642 314 V HN 0.363 nan 8.190 nan 0.000 0.446 315 Q N -0.351 119.456 119.800 0.012 0.000 2.012 315 Q HA -0.397 3.943 4.340 -0.000 0.000 0.211 315 Q C 2.424 178.434 176.000 0.017 0.000 1.009 315 Q CA 2.823 58.629 55.803 0.004 0.000 0.866 315 Q CB -0.279 28.451 28.738 -0.014 0.000 0.945 315 Q HN 0.707 nan 8.270 nan 0.000 0.414 316 Q N 0.285 120.098 119.800 0.022 0.000 2.077 316 Q HA -0.251 4.089 4.340 -0.000 0.000 0.206 316 Q C 1.913 177.958 176.000 0.074 0.000 0.989 316 Q CA 2.270 58.095 55.803 0.037 0.000 0.853 316 Q CB -0.116 28.652 28.738 0.049 0.000 0.907 316 Q HN 0.395 nan 8.270 nan 0.000 0.418 317 Q N -0.423 119.451 119.800 0.123 0.000 2.096 317 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 317 Q C 2.022 178.127 176.000 0.175 0.000 0.982 317 Q CA 1.273 57.196 55.803 0.201 0.000 0.850 317 Q CB -0.231 28.683 28.738 0.292 0.000 0.901 317 Q HN 0.455 nan 8.270 nan 0.000 0.422 318 N N 0.228 119.005 118.700 0.129 0.000 2.137 318 N HA -0.120 4.620 4.740 -0.000 0.000 0.190 318 N C 1.699 177.280 175.510 0.117 0.000 1.017 318 N CA 1.434 54.571 53.050 0.144 0.000 0.859 318 N CB -0.165 38.362 38.487 0.066 0.000 1.002 318 N HN 0.113 nan 8.380 nan 0.000 0.428 319 S N -0.045 115.672 115.700 0.030 0.000 2.331 319 S HA -0.062 4.407 4.470 -0.000 0.000 0.208 319 S C 2.011 176.520 174.600 -0.152 0.000 1.032 319 S CA 1.450 59.610 58.200 -0.066 0.000 0.991 319 S CB -0.980 62.154 63.200 -0.110 0.000 0.980 319 S HN 0.301 nan 8.310 nan 0.000 0.433 320 T N 3.039 117.507 114.554 -0.143 0.000 2.616 320 T HA -0.331 4.019 4.350 -0.000 0.000 0.261 320 T C 1.945 176.422 174.700 -0.373 0.000 1.105 320 T CA 1.908 63.933 62.100 -0.125 0.000 1.159 320 T CB -1.056 67.835 68.868 0.038 0.000 0.856 320 T HN 0.511 nan 8.240 nan 0.000 0.449 321 A N 1.545 124.167 122.820 -0.330 0.000 1.848 321 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 321 A C 2.242 179.490 177.584 -0.560 0.000 1.220 321 A CA 2.133 53.913 52.037 -0.429 0.000 0.645 321 A CB -1.238 17.813 19.000 0.084 0.000 0.842 321 A HN 0.421 nan 8.150 nan 0.000 0.451 322 L N 0.080 121.064 121.223 -0.398 0.000 1.976 322 L HA -0.273 4.067 4.340 -0.000 0.000 0.223 322 L C 2.550 179.240 176.870 -0.300 0.000 1.081 322 L CA 2.628 57.259 54.840 -0.348 0.000 0.784 322 L CB -0.971 41.098 42.059 0.016 0.000 0.896 322 L HN 0.465 nan 8.230 nan 0.000 0.438 323 R N -1.575 118.767 120.500 -0.264 0.000 2.096 323 R HA -0.200 4.140 4.340 -0.000 0.000 0.240 323 R C 2.163 178.400 176.300 -0.105 0.000 1.139 323 R CA 1.793 57.753 56.100 -0.234 0.000 0.952 323 R CB -0.548 29.437 30.300 -0.525 0.000 0.854 323 R HN 0.389 nan 8.270 nan 0.000 0.436 324 M N 0.197 119.724 119.600 -0.120 0.000 2.213 324 M HA -0.082 4.398 4.480 -0.000 0.000 0.263 324 M C 2.335 178.502 176.300 -0.223 0.000 1.062 324 M CA 1.366 56.548 55.300 -0.196 0.000 1.105 324 M CB -1.063 31.149 32.600 -0.647 0.000 1.385 324 M HN 0.194 nan 8.290 nan 0.000 0.417 325 A N 0.115 122.760 122.820 -0.293 0.000 1.841 325 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 325 A C 2.068 179.563 177.584 -0.149 0.000 1.199 325 A CA 1.938 53.837 52.037 -0.230 0.000 0.621 325 A CB -0.882 17.868 19.000 -0.417 0.000 0.835 325 A HN 0.528 nan 8.150 nan 0.000 0.445 326 E N -0.378 119.736 120.200 -0.143 0.000 2.048 326 E HA -0.241 4.109 4.350 -0.000 0.000 0.202 326 E C 1.947 178.501 176.600 -0.078 0.000 1.021 326 E CA 1.605 57.947 56.400 -0.097 0.000 0.825 326 E CB -0.424 29.223 29.700 -0.088 0.000 0.756 326 E HN 0.657 nan 8.360 nan 0.000 0.454 327 I N 0.866 121.396 120.570 -0.067 0.000 2.145 327 I HA -0.345 3.825 4.170 -0.000 0.000 0.244 327 I C 2.476 178.561 176.117 -0.053 0.000 1.075 327 I CA 1.232 62.506 61.300 -0.043 0.000 1.332 327 I CB -0.353 37.635 38.000 -0.021 0.000 1.033 327 I HN 0.184 nan 8.210 nan 0.000 0.410 328 L N 0.242 121.397 121.223 -0.114 0.000 2.017 328 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 328 L C 2.616 179.425 176.870 -0.100 0.000 1.073 328 L CA 1.570 56.304 54.840 -0.177 0.000 0.745 328 L CB -0.563 41.286 42.059 -0.351 0.000 0.894 328 L HN 0.261 nan 8.230 nan 0.000 0.432 329 E N 0.313 120.463 120.200 -0.083 0.000 2.097 329 E HA -0.271 4.079 4.350 -0.000 0.000 0.196 329 E C 2.090 178.658 176.600 -0.052 0.000 1.000 329 E CA 1.465 57.825 56.400 -0.066 0.000 0.804 329 E CB -0.044 29.612 29.700 -0.073 0.000 0.740 329 E HN 0.455 nan 8.360 nan 0.000 0.454 330 A N 0.512 123.305 122.820 -0.045 0.000 2.066 330 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 330 A C 1.087 178.650 177.584 -0.036 0.000 1.157 330 A CA 0.474 52.484 52.037 -0.046 0.000 0.670 330 A CB -0.550 18.419 19.000 -0.051 0.000 0.804 330 A HN 0.410 nan 8.150 nan 0.000 0.453 331 H N 0.862 119.871 119.070 -0.101 0.000 2.928 331 H HA 0.075 4.631 4.556 -0.000 0.000 0.338 331 H C -1.445 173.831 175.328 -0.086 0.000 1.047 331 H CA -0.968 55.020 56.048 -0.100 0.000 1.435 331 H CB 1.214 30.893 29.762 -0.138 0.000 1.428 331 H HN 0.131 nan 8.280 nan 0.000 0.590 332 P HA -0.081 nan 4.420 nan 0.000 0.219 332 P C 0.824 178.205 177.300 0.134 0.000 1.150 332 P CA 1.200 64.298 63.100 -0.004 0.000 0.814 332 P CB 0.440 32.077 31.700 -0.105 0.000 0.787 333 K N -0.568 120.062 120.400 0.384 0.000 2.486 333 K HA 0.093 4.413 4.320 -0.000 0.000 0.194 333 K C 0.324 176.934 176.600 0.018 0.000 1.033 333 K CA 0.173 56.548 56.287 0.148 0.000 1.004 333 K CB -0.019 32.527 32.500 0.076 0.000 0.798 333 K HN -0.020 nan 8.250 nan 0.000 0.495 334 V N 1.770 121.706 119.914 0.036 0.000 2.353 334 V HA 0.141 4.261 4.120 -0.000 0.000 0.264 334 V C 1.093 177.217 176.094 0.049 0.000 1.049 334 V CA -0.258 62.037 62.300 -0.009 0.000 0.896 334 V CB 1.118 32.880 31.823 -0.100 0.000 1.025 334 V HN 0.172 nan 8.190 nan 0.000 0.475 335 R N 3.020 123.574 120.500 0.089 0.000 2.090 335 R HA -0.017 4.323 4.340 -0.000 0.000 0.228 335 R C 0.759 177.120 176.300 0.103 0.000 1.110 335 R CA 1.286 57.439 56.100 0.088 0.000 0.973 335 R CB 0.170 30.536 30.300 0.110 0.000 0.869 335 R HN 0.771 nan 8.270 nan 0.000 0.440 336 H N -1.544 117.549 119.070 0.040 0.000 3.064 336 H HA 0.399 4.955 4.556 -0.000 0.000 0.352 336 H C -1.883 173.434 175.328 -0.020 0.000 1.260 336 H CA -0.761 55.252 56.048 -0.058 0.000 1.160 336 H CB 1.859 31.535 29.762 -0.143 0.000 1.879 336 H HN -0.102 nan 8.280 nan 0.000 0.544 337 V N 4.164 124.289 119.914 0.352 0.000 2.638 337 V HA 0.311 4.431 4.120 -0.000 0.000 0.306 337 V C -1.209 174.977 176.094 0.155 0.000 1.052 337 V CA -0.677 61.785 62.300 0.271 0.000 0.885 337 V CB 1.684 33.602 31.823 0.157 0.000 0.999 337 V HN 0.569 nan 8.190 nan 0.000 0.424 338 Y N 4.427 124.974 120.300 0.412 0.000 2.328 338 Y HA 0.744 5.294 4.550 -0.000 0.000 0.337 338 Y C -0.633 175.552 175.900 0.474 0.000 0.966 338 Y CA -0.794 57.541 58.100 0.392 0.000 1.136 338 Y CB 1.484 40.142 38.460 0.330 0.000 1.170 338 Y HN 0.646 nan 8.280 nan 0.000 0.470 339 Y N 5.092 125.652 120.300 0.434 0.000 2.294 339 Y HA 0.265 4.815 4.550 -0.000 0.000 0.316 339 Y C -2.538 173.309 175.900 -0.089 0.000 1.265 339 Y CA -2.428 55.776 58.100 0.173 0.000 1.149 339 Y CB 2.039 40.566 38.460 0.112 0.000 1.293 339 Y HN 0.270 nan 8.280 nan 0.000 0.416 340 P HA -0.090 nan 4.420 nan 0.000 0.220 340 P C 1.358 178.104 177.300 -0.923 0.000 1.144 340 P CA 2.223 64.784 63.100 -0.898 0.000 0.800 340 P CB 0.291 31.667 31.700 -0.540 0.000 0.772 341 G N -0.798 107.240 108.800 -1.269 0.000 2.421 341 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.217 341 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.217 341 G C 0.586 175.067 174.900 -0.697 0.000 1.143 341 G CA 0.074 44.329 45.100 -1.408 0.000 0.784 341 G HN 0.211 nan 8.290 nan 0.000 0.541 342 L N 0.425 121.459 121.223 -0.315 0.000 2.473 342 L HA 0.096 4.436 4.340 -0.000 0.000 0.268 342 L C 1.719 178.233 176.870 -0.594 0.000 1.215 342 L CA -0.298 54.366 54.840 -0.293 0.000 0.823 342 L CB 0.673 42.705 42.059 -0.045 0.000 1.099 342 L HN 0.189 nan 8.230 nan 0.000 0.483 343 Q N 0.495 120.041 119.800 -0.424 0.000 2.331 343 Q HA -0.068 4.272 4.340 -0.000 0.000 0.203 343 Q C 1.935 177.921 176.000 -0.023 0.000 0.944 343 Q CA 1.206 56.861 55.803 -0.247 0.000 0.892 343 Q CB 0.166 28.876 28.738 -0.045 0.000 0.983 343 Q HN 0.848 nan 8.270 nan 0.000 0.482 344 S N -0.008 115.664 115.700 -0.047 0.000 2.481 344 S HA -0.087 4.383 4.470 -0.000 0.000 0.231 344 S C 0.836 175.467 174.600 0.053 0.000 0.996 344 S CA 0.202 58.394 58.200 -0.015 0.000 0.942 344 S CB -0.343 62.809 63.200 -0.080 0.000 0.768 344 S HN 0.362 nan 8.310 nan 0.000 0.520 345 H N 3.528 122.605 119.070 0.013 0.000 2.929 345 H HA 0.134 4.689 4.556 -0.000 0.000 0.317 345 H C -1.835 173.574 175.328 0.134 0.000 1.031 345 H CA -1.446 54.649 56.048 0.079 0.000 1.466 345 H CB 1.061 30.850 29.762 0.045 0.000 1.482 345 H HN -0.027 nan 8.280 nan 0.000 0.561 346 P HA -0.183 nan 4.420 nan 0.000 0.216 346 P C 0.350 177.816 177.300 0.277 0.000 1.154 346 P CA 1.543 64.684 63.100 0.068 0.000 0.865 346 P CB 0.311 31.973 31.700 -0.064 0.000 0.789 347 E N -2.220 118.231 120.200 0.418 0.000 2.609 347 E HA 0.029 4.379 4.350 -0.000 0.000 0.208 347 E C 0.960 177.616 176.600 0.093 0.000 1.013 347 E CA -0.254 56.243 56.400 0.163 0.000 1.093 347 E CB -0.853 28.903 29.700 0.092 0.000 1.129 347 E HN 0.371 nan 8.360 nan 0.000 0.450 348 H N 2.981 122.167 119.070 0.193 0.000 2.387 348 H HA -0.178 4.378 4.556 -0.000 0.000 0.299 348 H C 1.981 177.348 175.328 0.065 0.000 1.099 348 H CA 2.495 58.584 56.048 0.069 0.000 1.315 348 H CB -0.072 29.751 29.762 0.102 0.000 1.380 348 H HN 0.398 nan 8.280 nan 0.000 0.513 349 H N -0.784 118.205 119.070 -0.135 0.000 2.423 349 H HA -0.047 4.509 4.556 -0.000 0.000 0.297 349 H C 2.297 177.573 175.328 -0.088 0.000 1.075 349 H CA 1.395 57.327 56.048 -0.192 0.000 1.342 349 H CB -0.649 29.061 29.762 -0.086 0.000 1.395 349 H HN 0.457 nan 8.280 nan 0.000 0.530 350 I N 1.271 121.513 120.570 -0.546 0.000 2.277 350 I HA -0.104 4.066 4.170 -0.000 0.000 0.243 350 I C 3.044 179.090 176.117 -0.117 0.000 1.094 350 I CA 0.854 61.972 61.300 -0.302 0.000 1.393 350 I CB -0.429 37.378 38.000 -0.322 0.000 1.078 350 I HN 0.274 nan 8.210 nan 0.000 0.417 351 A N 0.898 123.679 122.820 -0.066 0.000 1.892 351 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 351 A C 2.376 180.057 177.584 0.162 0.000 1.188 351 A CA 1.879 53.968 52.037 0.086 0.000 0.631 351 A CB -0.597 18.512 19.000 0.181 0.000 0.822 351 A HN 0.297 nan 8.150 nan 0.000 0.447 352 K N -0.424 120.052 120.400 0.126 0.000 2.209 352 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 352 K C 2.124 178.740 176.600 0.027 0.000 1.048 352 K CA 1.597 57.953 56.287 0.115 0.000 0.940 352 K CB -0.082 32.375 32.500 -0.072 0.000 0.729 352 K HN 0.613 nan 8.250 nan 0.000 0.451 353 K N 0.668 121.062 120.400 -0.011 0.000 2.211 353 K HA -0.108 4.212 4.320 -0.000 0.000 0.201 353 K C 1.642 178.228 176.600 -0.024 0.000 1.052 353 K CA 1.013 57.290 56.287 -0.017 0.000 0.973 353 K CB 0.239 32.728 32.500 -0.019 0.000 0.766 353 K HN 0.212 nan 8.250 nan 0.000 0.466 354 Q N -0.440 119.341 119.800 -0.031 0.000 2.280 354 Q HA 0.248 4.588 4.340 -0.000 0.000 0.228 354 Q C 0.480 176.444 176.000 -0.059 0.000 0.857 354 Q CA -0.232 55.548 55.803 -0.038 0.000 0.939 354 Q CB 0.365 29.083 28.738 -0.034 0.000 1.114 354 Q HN 0.133 nan 8.270 nan 0.000 0.514 355 M N 0.930 120.479 119.600 -0.084 0.000 2.706 355 M HA 0.337 4.817 4.480 -0.000 0.000 0.304 355 M C 0.340 176.495 176.300 -0.241 0.000 1.217 355 M CA -0.186 55.009 55.300 -0.175 0.000 0.922 355 M CB 2.010 34.462 32.600 -0.246 0.000 1.637 355 M HN 0.131 nan 8.290 nan 0.000 0.492 356 T N -3.144 111.225 114.554 -0.307 0.000 2.975 356 T HA 0.439 4.789 4.350 -0.000 0.000 0.261 356 T C 0.331 174.782 174.700 -0.416 0.000 0.984 356 T CA 0.117 62.053 62.100 -0.275 0.000 0.911 356 T CB 0.328 69.103 68.868 -0.155 0.000 1.127 356 T HN 0.834 nan 8.240 nan 0.000 0.514 357 G N 0.097 108.532 108.800 -0.608 0.000 2.727 357 G HA2 0.574 4.534 3.960 -0.000 0.000 0.289 357 G HA3 0.574 4.534 3.960 -0.000 0.000 0.289 357 G C -1.348 172.982 174.900 -0.950 0.000 1.418 357 G CA -0.945 43.777 45.100 -0.629 0.000 0.818 357 G HN 0.109 nan 8.290 nan 0.000 0.486 358 F N 0.825 120.766 119.950 -0.016 0.000 2.790 358 F HA 0.533 5.060 4.527 -0.000 0.000 0.371 358 F C 1.193 176.953 175.800 -0.065 0.000 1.293 358 F CA -0.118 57.782 58.000 -0.166 0.000 1.205 358 F CB 0.816 39.544 39.000 -0.454 0.000 1.047 358 F HN 1.123 nan 8.300 nan 0.000 0.510 359 G N 0.806 109.673 108.800 0.112 0.000 2.697 359 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.240 359 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.240 359 G C 0.849 175.992 174.900 0.405 0.000 1.346 359 G CA -0.199 45.006 45.100 0.175 0.000 0.887 359 G HN 0.801 nan 8.290 nan 0.000 0.569 360 G N -0.801 108.333 108.800 0.556 0.000 3.342 360 G HA2 0.700 4.660 3.960 -0.000 0.000 0.252 360 G HA3 0.700 4.660 3.960 -0.000 0.000 0.252 360 G C 0.477 175.816 174.900 0.731 0.000 1.011 360 G CA 1.284 46.766 45.100 0.636 0.000 0.869 360 G HN 1.913 nan 8.290 nan 0.000 0.514 361 A N 0.445 123.664 122.820 0.665 0.000 2.328 361 A HA 0.721 5.041 4.320 -0.000 0.000 0.284 361 A C -0.819 177.094 177.584 0.547 0.000 1.160 361 A CA -0.277 52.056 52.037 0.494 0.000 0.818 361 A CB 1.375 20.587 19.000 0.354 0.000 1.087 361 A HN 0.381 nan 8.150 nan 0.000 0.504 362 V N 2.427 122.639 119.914 0.498 0.000 2.569 362 V HA 0.430 4.550 4.120 -0.000 0.000 0.301 362 V C -0.137 176.243 176.094 0.476 0.000 1.044 362 V CA -0.468 62.171 62.300 0.565 0.000 0.874 362 V CB 2.012 34.236 31.823 0.668 0.000 1.002 362 V HN 0.912 nan 8.190 nan 0.000 0.424 363 S N 5.267 121.234 115.700 0.445 0.000 2.509 363 S HA 0.927 5.397 4.470 -0.000 0.000 0.297 363 S C -0.800 174.170 174.600 0.617 0.000 1.118 363 S CA -0.495 57.893 58.200 0.314 0.000 1.074 363 S CB 1.241 64.504 63.200 0.104 0.000 1.038 363 S HN 0.725 nan 8.310 nan 0.000 0.498 364 F N -0.824 119.368 119.950 0.403 0.000 2.635 364 F HA 0.547 5.074 4.527 -0.000 0.000 0.314 364 F C -0.854 175.131 175.800 0.309 0.000 1.119 364 F CA -1.085 57.148 58.000 0.387 0.000 1.000 364 F CB 0.881 40.032 39.000 0.251 0.000 1.278 364 F HN 0.396 nan 8.300 nan 0.000 0.446 365 E N 2.716 123.190 120.200 0.456 0.000 2.283 365 E HA 0.524 4.874 4.350 -0.000 0.000 0.278 365 E C -0.837 175.941 176.600 0.296 0.000 1.027 365 E CA -1.064 55.514 56.400 0.296 0.000 0.843 365 E CB 2.600 32.472 29.700 0.287 0.000 1.062 365 E HN 0.478 nan 8.360 nan 0.000 0.401 366 V N 1.930 121.966 119.914 0.203 0.000 2.644 366 V HA 0.005 4.125 4.120 -0.000 0.000 0.295 366 V C 0.154 176.301 176.094 0.088 0.000 1.053 366 V CA -0.542 61.836 62.300 0.131 0.000 0.987 366 V CB 1.555 33.419 31.823 0.068 0.000 1.006 366 V HN 0.673 nan 8.190 nan 0.000 0.472 367 D N 2.597 123.027 120.400 0.051 0.000 2.545 367 D HA 0.482 5.122 4.640 -0.000 0.000 0.227 367 D C 0.347 176.673 176.300 0.043 0.000 1.150 367 D CA 1.039 55.068 54.000 0.049 0.000 1.046 367 D CB -0.321 40.502 40.800 0.039 0.000 1.098 367 D HN 0.796 nan 8.370 nan 0.000 0.502 368 G N 1.832 110.665 108.800 0.055 0.000 2.450 368 G HA2 0.307 4.267 3.960 -0.000 0.000 0.273 368 G HA3 0.307 4.267 3.960 -0.000 0.000 0.273 368 G C -1.369 173.569 174.900 0.064 0.000 1.221 368 G CA -0.321 44.812 45.100 0.055 0.000 0.900 368 G HN 0.359 nan 8.290 nan 0.000 0.483 369 D N -1.199 119.242 120.400 0.067 0.000 2.758 369 D HA 0.375 5.015 4.640 -0.000 0.000 0.279 369 D C 1.440 177.789 176.300 0.081 0.000 1.111 369 D CA -0.733 53.311 54.000 0.073 0.000 1.109 369 D CB 0.652 41.492 40.800 0.067 0.000 1.428 369 D HN 0.365 nan 8.370 nan 0.000 0.586 370 L N -0.252 121.025 121.223 0.090 0.000 1.957 370 L HA -0.215 4.125 4.340 -0.000 0.000 0.228 370 L C 2.296 179.208 176.870 0.069 0.000 1.086 370 L CA 1.719 56.615 54.840 0.093 0.000 0.796 370 L CB -0.877 41.260 42.059 0.130 0.000 0.900 370 L HN 0.445 nan 8.230 nan 0.000 0.439 371 L N -0.308 120.954 121.223 0.066 0.000 2.081 371 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 371 L C 2.595 179.501 176.870 0.060 0.000 1.080 371 L CA 2.216 57.087 54.840 0.051 0.000 0.754 371 L CB -1.763 40.327 42.059 0.051 0.000 0.893 371 L HN 0.430 nan 8.230 nan 0.000 0.433 372 T N -1.002 113.594 114.554 0.070 0.000 2.668 372 T HA -0.161 4.189 4.350 -0.000 0.000 0.262 372 T C 1.857 176.626 174.700 0.116 0.000 1.045 372 T CA 1.948 64.097 62.100 0.082 0.000 1.152 372 T CB -0.307 68.603 68.868 0.071 0.000 0.864 372 T HN 0.333 nan 8.240 nan 0.000 0.419 373 T N 2.275 116.901 114.554 0.119 0.000 2.653 373 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 373 T C 2.318 177.128 174.700 0.185 0.000 1.035 373 T CA 1.453 63.656 62.100 0.172 0.000 1.154 373 T CB -0.733 68.212 68.868 0.128 0.000 0.862 373 T HN 0.449 nan 8.240 nan 0.000 0.441 374 A N 1.585 124.461 122.820 0.093 0.000 1.873 374 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 374 A C 2.212 179.828 177.584 0.054 0.000 1.193 374 A CA 2.287 54.347 52.037 0.038 0.000 0.629 374 A CB -0.733 18.264 19.000 -0.005 0.000 0.826 374 A HN 0.523 nan 8.150 nan 0.000 0.447 375 K N -1.608 118.840 120.400 0.080 0.000 2.127 375 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 375 K C 1.753 178.435 176.600 0.135 0.000 1.047 375 K CA 1.935 58.273 56.287 0.085 0.000 0.927 375 K CB -0.353 32.202 32.500 0.092 0.000 0.716 375 K HN 0.457 nan 8.250 nan 0.000 0.450 376 F N 1.408 121.377 119.950 0.031 0.000 2.014 376 F HA -0.218 4.309 4.527 -0.000 0.000 0.295 376 F C 2.058 177.887 175.800 0.047 0.000 1.145 376 F CA 1.824 59.854 58.000 0.050 0.000 1.178 376 F CB -1.139 37.909 39.000 0.081 0.000 0.972 376 F HN -0.064 nan 8.300 nan 0.000 0.476 377 V N -0.154 119.549 119.914 -0.351 0.000 2.317 377 V HA -0.314 3.806 4.120 -0.000 0.000 0.251 377 V C 2.008 177.935 176.094 -0.279 0.000 1.065 377 V CA 2.611 64.631 62.300 -0.466 0.000 1.049 377 V CB -1.275 30.404 31.823 -0.241 0.000 0.651 377 V HN 0.346 nan 8.190 nan 0.000 0.450 378 D N 1.095 121.409 120.400 -0.143 0.000 2.221 378 D HA -0.064 4.576 4.640 -0.000 0.000 0.204 378 D C 2.216 178.463 176.300 -0.089 0.000 0.982 378 D CA 1.849 55.792 54.000 -0.095 0.000 0.857 378 D CB -0.407 40.365 40.800 -0.047 0.000 0.934 378 D HN 0.676 nan 8.370 nan 0.000 0.475 379 A N 0.183 122.953 122.820 -0.085 0.000 1.968 379 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 379 A C 1.142 178.678 177.584 -0.078 0.000 1.169 379 A CA 0.172 52.183 52.037 -0.044 0.000 0.638 379 A CB -0.520 18.501 19.000 0.035 0.000 0.812 379 A HN 0.194 nan 8.150 nan 0.000 0.446 380 L N 0.121 121.244 121.223 -0.166 0.000 2.543 380 L HA -0.048 4.292 4.340 -0.000 0.000 0.285 380 L C 1.307 178.112 176.870 -0.109 0.000 1.236 380 L CA 0.095 54.850 54.840 -0.141 0.000 0.871 380 L CB 0.281 42.212 42.059 -0.214 0.000 1.121 380 L HN 0.301 nan 8.230 nan 0.000 0.501 381 K N 2.731 123.083 120.400 -0.079 0.000 2.399 381 K HA 0.227 4.547 4.320 -0.000 0.000 0.196 381 K C 1.518 178.042 176.600 -0.128 0.000 1.117 381 K CA 0.443 56.675 56.287 -0.092 0.000 0.965 381 K CB 0.648 33.114 32.500 -0.057 0.000 0.983 381 K HN 0.534 nan 8.250 nan 0.000 0.531 382 I N 2.356 122.867 120.570 -0.098 0.000 2.499 382 I HA -0.011 4.159 4.170 -0.000 0.000 0.243 382 I C -1.437 174.556 176.117 -0.207 0.000 1.085 382 I CA -0.241 60.989 61.300 -0.116 0.000 1.422 382 I CB -0.828 37.167 38.000 -0.007 0.000 1.165 382 I HN -0.019 nan 8.210 nan 0.000 0.440 383 P HA -0.029 nan 4.420 nan 0.000 0.272 383 P C -1.402 175.732 177.300 -0.277 0.000 1.223 383 P CA 0.437 63.404 63.100 -0.222 0.000 0.784 383 P CB 0.305 31.782 31.700 -0.373 0.000 0.923 384 Y N 0.404 120.608 120.300 -0.160 0.000 2.308 384 Y HA 0.308 4.858 4.550 -0.000 0.000 0.329 384 Y C 1.088 176.885 175.900 -0.173 0.000 1.111 384 Y CA -0.389 57.629 58.100 -0.136 0.000 1.179 384 Y CB 0.703 39.100 38.460 -0.104 0.000 1.201 384 Y HN 0.145 nan 8.280 nan 0.000 0.483 385 I N 4.209 124.783 120.570 0.006 0.000 2.329 385 I HA 0.451 4.621 4.170 -0.000 0.000 0.295 385 I C 0.157 176.249 176.117 -0.041 0.000 1.109 385 I CA 0.297 61.556 61.300 -0.068 0.000 1.297 385 I CB -0.431 37.519 38.000 -0.084 0.000 1.433 385 I HN 0.715 nan 8.210 nan 0.000 0.509 386 A N 7.754 130.538 122.820 -0.059 0.000 2.540 386 A HA 0.768 5.088 4.320 -0.000 0.000 0.291 386 A C -2.885 174.665 177.584 -0.057 0.000 1.083 386 A CA -1.034 50.968 52.037 -0.058 0.000 0.650 386 A CB 1.000 19.959 19.000 -0.068 0.000 1.292 386 A HN 0.339 nan 8.150 nan 0.000 0.435 387 P HA 0.520 nan 4.420 nan 0.000 0.307 387 P C 0.420 177.688 177.300 -0.052 0.000 1.306 387 P CA 0.855 63.937 63.100 -0.031 0.000 0.742 387 P CB 0.398 32.078 31.700 -0.032 0.000 1.349 388 S N -2.271 113.388 115.700 -0.067 0.000 3.769 388 S HA -0.017 4.453 4.470 -0.000 0.000 0.656 388 S C -0.849 173.704 174.600 -0.078 0.000 1.960 388 S CA 0.717 58.786 58.200 -0.219 0.000 2.104 388 S CB -1.424 61.611 63.200 -0.274 0.000 0.328 388 S HN 0.636 nan 8.310 nan 0.000 1.640 389 F N -2.689 117.096 119.950 -0.276 0.000 2.878 389 F HA 0.616 5.143 4.527 -0.000 0.000 0.322 389 F C 0.772 176.265 175.800 -0.511 0.000 1.154 389 F CA -0.013 57.807 58.000 -0.300 0.000 0.896 389 F CB 0.678 39.539 39.000 -0.231 0.000 1.313 389 F HN 1.818 nan 8.300 nan 0.000 0.451 390 G N -0.469 108.173 108.800 -0.262 0.000 2.176 390 G HA2 0.240 4.200 3.960 -0.000 0.000 0.232 390 G HA3 0.240 4.200 3.960 -0.000 0.000 0.232 390 G C 0.251 174.995 174.900 -0.261 0.000 0.986 390 G CA -0.010 44.679 45.100 -0.684 0.000 0.643 390 G HN 1.786 nan 8.290 nan 0.000 0.522 391 G N -1.422 107.278 108.800 -0.166 0.000 2.462 391 G HA2 0.463 4.423 3.960 -0.000 0.000 0.319 391 G HA3 0.463 4.423 3.960 -0.000 0.000 0.319 391 G C 1.295 176.165 174.900 -0.051 0.000 1.171 391 G CA 0.357 45.382 45.100 -0.126 0.000 0.920 391 G HN 0.658 nan 8.290 nan 0.000 0.499 392 C N -0.366 118.866 119.300 -0.114 0.000 2.403 392 C HA -0.033 4.427 4.460 -0.000 0.000 0.279 392 C C 1.255 176.272 174.990 0.045 0.000 1.269 392 C CA 0.527 59.519 59.018 -0.043 0.000 1.774 392 C CB -1.020 26.659 27.740 -0.103 0.000 1.993 392 C HN 0.659 nan 8.230 nan 0.000 0.496 393 E N 1.173 121.402 120.200 0.048 0.000 2.316 393 E HA 0.262 4.612 4.350 -0.000 0.000 0.275 393 E C 0.075 176.744 176.600 0.115 0.000 1.029 393 E CA 0.179 56.650 56.400 0.118 0.000 0.871 393 E CB 0.528 30.332 29.700 0.173 0.000 1.022 393 E HN 0.201 nan 8.360 nan 0.000 0.418 394 S N 2.252 118.028 115.700 0.126 0.000 2.565 394 S HA 0.398 4.868 4.470 -0.000 0.000 0.276 394 S C -0.007 174.574 174.600 -0.033 0.000 1.326 394 S CA -0.333 57.920 58.200 0.088 0.000 1.045 394 S CB 0.180 63.485 63.200 0.175 0.000 0.918 394 S HN 0.311 nan 8.310 nan 0.000 0.505 395 I N 2.588 123.054 120.570 -0.173 0.000 2.686 395 I HA 0.525 4.695 4.170 -0.000 0.000 0.295 395 I C -0.766 175.059 176.117 -0.486 0.000 1.114 395 I CA -0.899 60.266 61.300 -0.225 0.000 1.038 395 I CB 2.136 40.083 38.000 -0.089 0.000 1.238 395 I HN 0.336 nan 8.210 nan 0.000 0.420 396 V N 1.007 120.652 119.914 -0.447 0.000 3.040 396 V HA 0.868 4.988 4.120 -0.000 0.000 0.312 396 V C -1.355 174.589 176.094 -0.250 0.000 1.115 396 V CA -0.529 61.481 62.300 -0.483 0.000 0.998 396 V CB 2.187 33.660 31.823 -0.583 0.000 1.042 396 V HN 0.883 nan 8.190 nan 0.000 0.433 397 D N 1.029 121.312 120.400 -0.195 0.000 2.683 397 D HA 0.192 4.832 4.640 -0.000 0.000 0.246 397 D C -1.410 174.832 176.300 -0.097 0.000 1.238 397 D CA -0.523 53.404 54.000 -0.121 0.000 0.759 397 D CB 2.326 43.080 40.800 -0.076 0.000 1.349 397 D HN 0.611 nan 8.370 nan 0.000 0.426 398 Q N 1.132 120.892 119.800 -0.067 0.000 2.563 398 Q HA 0.307 4.647 4.340 -0.000 0.000 0.232 398 Q C -1.808 174.201 176.000 0.016 0.000 1.106 398 Q CA -1.986 53.795 55.803 -0.037 0.000 0.913 398 Q CB 1.397 30.112 28.738 -0.038 0.000 1.175 398 Q HN 0.159 nan 8.270 nan 0.000 0.540 399 P HA -0.366 nan 4.420 nan 0.000 0.226 399 P C 0.855 178.306 177.300 0.251 0.000 1.154 399 P CA 2.206 65.385 63.100 0.132 0.000 0.918 399 P CB 0.223 31.957 31.700 0.056 0.000 0.790 400 A N -1.404 121.520 122.820 0.173 0.000 1.903 400 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 400 A C 2.187 179.994 177.584 0.372 0.000 1.191 400 A CA 2.437 54.623 52.037 0.248 0.000 0.638 400 A CB -1.557 17.564 19.000 0.201 0.000 0.823 400 A HN 0.227 nan 8.150 nan 0.000 0.451 401 I N -2.673 118.016 120.570 0.199 0.000 2.512 401 I HA -0.053 4.117 4.170 -0.000 0.000 0.247 401 I C 2.410 178.575 176.117 0.079 0.000 1.094 401 I CA 0.966 62.310 61.300 0.074 0.000 1.427 401 I CB -0.339 37.476 38.000 -0.308 0.000 1.149 401 I HN 0.233 nan 8.210 nan 0.000 0.438 402 M N 1.006 120.628 119.600 0.037 0.000 2.192 402 M HA -0.187 4.293 4.480 -0.000 0.000 0.259 402 M C 1.217 177.546 176.300 0.048 0.000 1.071 402 M CA 1.706 57.021 55.300 0.025 0.000 1.082 402 M CB -0.603 32.005 32.600 0.013 0.000 1.373 402 M HN 0.240 nan 8.290 nan 0.000 0.408 403 S N -2.916 112.835 115.700 0.086 0.000 3.078 403 S HA 0.261 4.731 4.470 -0.000 0.000 0.248 403 S C -0.104 174.323 174.600 -0.287 0.000 0.857 403 S CA -0.546 57.608 58.200 -0.076 0.000 1.139 403 S CB -0.215 62.910 63.200 -0.125 0.000 1.186 403 S HN 0.494 nan 8.310 nan 0.000 0.567 404 Y N -1.371 119.016 120.300 0.146 0.000 2.861 404 Y HA 0.284 4.834 4.550 -0.000 0.000 0.284 404 Y C 1.068 177.089 175.900 0.202 0.000 1.006 404 Y CA -1.003 57.183 58.100 0.144 0.000 1.245 404 Y CB 0.141 38.676 38.460 0.126 0.000 1.415 404 Y HN 0.492 nan 8.280 nan 0.000 0.586 405 W N 3.222 124.598 121.300 0.126 0.000 2.424 405 W HA -0.181 4.479 4.660 -0.000 0.000 0.264 405 W C 1.226 177.783 176.519 0.064 0.000 1.229 405 W CA 2.028 59.423 57.345 0.083 0.000 1.208 405 W CB 0.224 29.714 29.460 0.051 0.000 1.127 405 W HN 0.349 nan 8.180 nan 0.000 0.588 406 D N 0.227 120.697 120.400 0.118 0.000 2.378 406 D HA -0.081 4.559 4.640 -0.000 0.000 0.227 406 D C 0.708 176.985 176.300 -0.038 0.000 1.012 406 D CA 0.611 54.616 54.000 0.010 0.000 0.905 406 D CB -0.395 40.425 40.800 0.034 0.000 0.895 406 D HN 0.165 nan 8.370 nan 0.000 0.532 407 L N 0.667 121.878 121.223 -0.020 0.000 2.304 407 L HA 0.283 4.623 4.340 -0.000 0.000 0.268 407 L C 0.659 177.458 176.870 -0.118 0.000 1.010 407 L CA -1.115 53.713 54.840 -0.021 0.000 0.813 407 L CB 1.845 43.960 42.059 0.093 0.000 1.315 407 L HN -0.077 nan 8.230 nan 0.000 0.445 408 S N -0.783 114.862 115.700 -0.091 0.000 2.617 408 S HA 0.076 4.546 4.470 -0.000 0.000 0.269 408 S C 0.552 175.099 174.600 -0.088 0.000 1.292 408 S CA -0.528 57.600 58.200 -0.120 0.000 1.010 408 S CB 1.495 64.646 63.200 -0.082 0.000 0.944 408 S HN 0.690 nan 8.310 nan 0.000 0.536 409 Q N 1.844 121.587 119.800 -0.095 0.000 2.197 409 Q HA -0.198 4.142 4.340 -0.000 0.000 0.207 409 Q C 1.757 177.739 176.000 -0.030 0.000 0.984 409 Q CA 2.469 58.244 55.803 -0.046 0.000 0.869 409 Q CB -0.582 28.137 28.738 -0.031 0.000 0.906 409 Q HN 0.872 nan 8.270 nan 0.000 0.426 410 S N -0.022 115.655 115.700 -0.038 0.000 2.362 410 S HA -0.070 4.400 4.470 -0.000 0.000 0.221 410 S C 1.464 176.037 174.600 -0.045 0.000 1.032 410 S CA 0.837 59.015 58.200 -0.037 0.000 0.973 410 S CB -0.371 62.807 63.200 -0.037 0.000 0.849 410 S HN 0.378 nan 8.310 nan 0.000 0.465 411 D N 1.370 121.747 120.400 -0.039 0.000 2.218 411 D HA 0.007 4.647 4.640 -0.000 0.000 0.204 411 D C 2.136 178.426 176.300 -0.017 0.000 0.976 411 D CA 0.641 54.623 54.000 -0.030 0.000 0.853 411 D CB -0.179 40.618 40.800 -0.005 0.000 0.939 411 D HN 0.334 nan 8.370 nan 0.000 0.481 412 R N 0.401 120.893 120.500 -0.014 0.000 2.062 412 R HA -0.011 4.329 4.340 -0.000 0.000 0.231 412 R C 2.210 178.477 176.300 -0.056 0.000 1.136 412 R CA 1.146 57.232 56.100 -0.024 0.000 0.948 412 R CB -0.304 29.995 30.300 -0.001 0.000 0.845 412 R HN 0.057 nan 8.270 nan 0.000 0.430 413 A N 1.254 124.049 122.820 -0.042 0.000 2.076 413 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 413 A C 1.890 179.426 177.584 -0.081 0.000 1.160 413 A CA 1.268 53.281 52.037 -0.041 0.000 0.653 413 A CB -0.343 18.639 19.000 -0.030 0.000 0.801 413 A HN 0.235 nan 8.150 nan 0.000 0.455 414 K N -2.109 118.210 120.400 -0.136 0.000 2.286 414 K HA -0.162 4.158 4.320 -0.000 0.000 0.203 414 K C -0.328 175.985 176.600 -0.479 0.000 1.045 414 K CA 1.178 57.284 56.287 -0.302 0.000 0.935 414 K CB -0.160 32.130 32.500 -0.352 0.000 0.737 414 K HN 0.595 nan 8.250 nan 0.000 0.460 415 Y N -0.705 119.577 120.300 -0.030 0.000 2.629 415 Y HA 0.229 4.779 4.550 -0.000 0.000 0.282 415 Y C 0.847 176.766 175.900 0.031 0.000 0.994 415 Y CA -0.380 57.717 58.100 -0.007 0.000 1.126 415 Y CB 0.909 39.359 38.460 -0.018 0.000 1.187 415 Y HN 0.154 nan 8.280 nan 0.000 0.600 416 G N 0.258 109.132 108.800 0.124 0.000 2.270 416 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.268 416 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.268 416 G C 0.356 175.378 174.900 0.204 0.000 0.982 416 G CA 0.381 45.550 45.100 0.114 0.000 0.628 416 G HN 0.258 nan 8.290 nan 0.000 0.544 417 I N 1.967 122.590 120.570 0.088 0.000 2.680 417 I HA 0.142 4.312 4.170 -0.000 0.000 0.286 417 I C 0.891 177.019 176.117 0.018 0.000 1.144 417 I CA 0.620 61.899 61.300 -0.035 0.000 1.370 417 I CB -0.362 37.423 38.000 -0.358 0.000 1.420 417 I HN 0.109 nan 8.210 nan 0.000 0.540 418 M N 5.086 124.729 119.600 0.072 0.000 2.528 418 M HA 0.244 4.724 4.480 -0.000 0.000 0.318 418 M C 0.956 177.305 176.300 0.082 0.000 1.195 418 M CA -0.561 54.786 55.300 0.077 0.000 1.000 418 M CB 1.048 33.708 32.600 0.100 0.000 1.615 418 M HN 0.303 nan 8.290 nan 0.000 0.469 419 D N 0.440 120.896 120.400 0.093 0.000 2.371 419 D HA -0.043 4.597 4.640 -0.000 0.000 0.221 419 D C 1.079 177.435 176.300 0.092 0.000 0.986 419 D CA 0.872 54.937 54.000 0.108 0.000 0.899 419 D CB -0.117 40.756 40.800 0.122 0.000 0.902 419 D HN 0.614 nan 8.370 nan 0.000 0.530 420 N N 0.045 118.800 118.700 0.092 0.000 2.387 420 N HA 0.005 4.745 4.740 -0.000 0.000 0.176 420 N C 0.444 175.999 175.510 0.077 0.000 1.022 420 N CA -0.368 52.740 53.050 0.096 0.000 0.883 420 N CB 0.038 38.593 38.487 0.113 0.000 1.019 420 N HN -0.025 nan 8.380 nan 0.000 0.435 421 L N 2.473 123.743 121.223 0.078 0.000 2.747 421 L HA -0.022 4.318 4.340 -0.000 0.000 0.286 421 L C -0.830 175.990 176.870 -0.083 0.000 1.216 421 L CA 0.509 55.369 54.840 0.033 0.000 0.930 421 L CB -0.094 41.988 42.059 0.038 0.000 1.216 421 L HN -0.085 nan 8.230 nan 0.000 0.486 422 V N 6.974 126.729 119.914 -0.265 0.000 2.531 422 V HA 0.497 4.617 4.120 -0.000 0.000 0.301 422 V C 0.130 175.948 176.094 -0.459 0.000 1.034 422 V CA -0.794 61.264 62.300 -0.404 0.000 0.865 422 V CB 1.730 33.193 31.823 -0.600 0.000 0.995 422 V HN 0.733 nan 8.190 nan 0.000 0.424 423 R N 3.756 124.116 120.500 -0.234 0.000 2.215 423 R HA 0.409 4.749 4.340 -0.000 0.000 0.336 423 R C -1.729 174.526 176.300 -0.076 0.000 0.996 423 R CA -0.443 55.583 56.100 -0.124 0.000 0.847 423 R CB 0.921 31.159 30.300 -0.103 0.000 1.127 423 R HN 0.559 nan 8.270 nan 0.000 0.465 424 F N 2.413 122.304 119.950 -0.098 0.000 2.388 424 F HA 0.210 4.737 4.527 -0.000 0.000 0.358 424 F C 0.078 175.699 175.800 -0.299 0.000 1.122 424 F CA -0.338 57.530 58.000 -0.220 0.000 1.056 424 F CB 1.694 40.538 39.000 -0.260 0.000 1.155 424 F HN 0.299 nan 8.300 nan 0.000 0.461 425 S N 7.198 122.824 115.700 -0.124 0.000 2.466 425 S HA 0.406 4.876 4.470 -0.000 0.000 0.313 425 S C -0.573 174.123 174.600 0.160 0.000 1.078 425 S CA -0.520 57.733 58.200 0.088 0.000 1.115 425 S CB -0.692 62.570 63.200 0.103 0.000 1.006 425 S HN 0.379 nan 8.310 nan 0.000 0.487 426 F N 3.538 123.820 119.950 0.552 0.000 2.578 426 F HA 0.336 4.863 4.527 -0.000 0.000 0.381 426 F C 1.631 177.626 175.800 0.326 0.000 1.069 426 F CA 0.527 58.816 58.000 0.482 0.000 1.231 426 F CB 0.268 39.465 39.000 0.327 0.000 1.086 426 F HN 0.661 nan 8.300 nan 0.000 0.564 427 G N 1.660 110.710 108.800 0.417 0.000 3.048 427 G HA2 0.213 4.173 3.960 -0.000 0.000 0.151 427 G HA3 0.213 4.173 3.960 -0.000 0.000 0.151 427 G C 0.445 175.495 174.900 0.251 0.000 1.803 427 G CA -0.082 45.177 45.100 0.265 0.000 1.047 427 G HN 0.470 nan 8.290 nan 0.000 0.513 428 V N 0.147 120.168 119.914 0.177 0.000 3.382 428 V HA 0.204 4.324 4.120 -0.000 0.000 0.296 428 V C 0.189 176.360 176.094 0.128 0.000 1.529 428 V CA 0.058 62.444 62.300 0.142 0.000 1.048 428 V CB 0.268 32.143 31.823 0.087 0.000 0.878 428 V HN 0.526 nan 8.190 nan 0.000 0.442 429 E N 1.029 121.312 120.200 0.139 0.000 2.461 429 E HA 0.019 4.369 4.350 -0.000 0.000 0.263 429 E C -0.027 176.644 176.600 0.119 0.000 1.143 429 E CA 0.276 56.744 56.400 0.113 0.000 0.994 429 E CB 0.216 29.983 29.700 0.112 0.000 0.973 429 E HN 0.296 nan 8.360 nan 0.000 0.457 430 D N 0.023 120.479 120.400 0.093 0.000 2.488 430 D HA -0.070 4.570 4.640 -0.000 0.000 0.238 430 D C 0.239 176.613 176.300 0.125 0.000 1.138 430 D CA 0.171 54.234 54.000 0.105 0.000 0.873 430 D CB 0.333 41.178 40.800 0.074 0.000 1.183 430 D HN 0.365 nan 8.370 nan 0.000 0.458 431 F N 3.130 123.082 119.950 0.003 0.000 2.025 431 F HA -0.279 4.248 4.527 -0.000 0.000 0.297 431 F C 1.851 177.639 175.800 -0.020 0.000 1.132 431 F CA 1.822 59.806 58.000 -0.027 0.000 1.191 431 F CB -0.258 38.709 39.000 -0.056 0.000 0.963 431 F HN 0.448 nan 8.300 nan 0.000 0.481 432 D N 0.393 120.776 120.400 -0.029 0.000 2.157 432 D HA -0.241 4.399 4.640 -0.000 0.000 0.191 432 D C 1.963 178.167 176.300 -0.160 0.000 1.004 432 D CA 1.894 55.816 54.000 -0.130 0.000 0.854 432 D CB -0.706 40.104 40.800 0.017 0.000 0.936 432 D HN 0.380 nan 8.370 nan 0.000 0.446 433 D N 0.003 120.359 120.400 -0.073 0.000 2.123 433 D HA -0.098 4.542 4.640 -0.000 0.000 0.196 433 D C 2.412 178.672 176.300 -0.067 0.000 0.992 433 D CA 0.421 54.393 54.000 -0.046 0.000 0.833 433 D CB -0.247 40.552 40.800 -0.000 0.000 0.954 433 D HN 0.234 nan 8.370 nan 0.000 0.455 434 L N 0.564 121.728 121.223 -0.097 0.000 1.988 434 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 434 L C 2.526 179.291 176.870 -0.174 0.000 1.071 434 L CA 1.145 55.946 54.840 -0.066 0.000 0.744 434 L CB -0.445 41.611 42.059 -0.006 0.000 0.893 434 L HN -0.032 nan 8.230 nan 0.000 0.433 435 K N 0.596 120.740 120.400 -0.428 0.000 2.015 435 K HA -0.293 4.027 4.320 -0.000 0.000 0.216 435 K C 2.117 178.598 176.600 -0.199 0.000 1.052 435 K CA 1.964 57.992 56.287 -0.431 0.000 0.937 435 K CB -0.317 31.758 32.500 -0.709 0.000 0.719 435 K HN 0.256 nan 8.250 nan 0.000 0.446 436 A N 1.286 124.008 122.820 -0.164 0.000 1.927 436 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 436 A C 1.943 179.508 177.584 -0.032 0.000 1.185 436 A CA 2.402 54.394 52.037 -0.075 0.000 0.639 436 A CB -1.056 17.909 19.000 -0.058 0.000 0.820 436 A HN 0.690 nan 8.150 nan 0.000 0.451 437 D N -0.163 120.221 120.400 -0.027 0.000 2.078 437 D HA -0.138 4.502 4.640 -0.000 0.000 0.193 437 D C 1.811 178.147 176.300 0.060 0.000 0.990 437 D CA 1.647 55.658 54.000 0.017 0.000 0.827 437 D CB -0.307 40.511 40.800 0.031 0.000 0.975 437 D HN 0.464 nan 8.370 nan 0.000 0.451 438 I N 0.298 120.908 120.570 0.066 0.000 2.194 438 I HA -0.284 3.886 4.170 -0.000 0.000 0.246 438 I C 2.512 178.717 176.117 0.147 0.000 1.093 438 I CA 0.655 62.047 61.300 0.152 0.000 1.355 438 I CB -0.351 37.677 38.000 0.047 0.000 1.046 438 I HN 0.168 nan 8.210 nan 0.000 0.413 439 L N 0.289 121.541 121.223 0.048 0.000 1.955 439 L HA -0.273 4.067 4.340 -0.000 0.000 0.213 439 L C 2.827 179.751 176.870 0.090 0.000 1.072 439 L CA 1.794 56.666 54.840 0.054 0.000 0.755 439 L CB -0.974 41.100 42.059 0.024 0.000 0.888 439 L HN 0.408 nan 8.230 nan 0.000 0.432 440 Q N 0.762 120.605 119.800 0.072 0.000 2.133 440 Q HA -0.277 4.063 4.340 -0.000 0.000 0.208 440 Q C 1.987 178.056 176.000 0.115 0.000 0.991 440 Q CA 2.441 58.288 55.803 0.074 0.000 0.867 440 Q CB -0.229 28.537 28.738 0.046 0.000 0.911 440 Q HN 0.515 nan 8.270 nan 0.000 0.417 441 A N 0.366 123.285 122.820 0.165 0.000 2.121 441 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 441 A C 2.111 179.952 177.584 0.427 0.000 1.154 441 A CA 0.827 53.021 52.037 0.261 0.000 0.679 441 A CB -0.309 18.815 19.000 0.206 0.000 0.795 441 A HN 0.440 nan 8.150 nan 0.000 0.458 442 L N -1.761 119.611 121.223 0.248 0.000 2.357 442 L HA 0.012 4.352 4.340 -0.000 0.000 0.211 442 L C 1.778 178.679 176.870 0.052 0.000 1.075 442 L CA 0.654 55.496 54.840 0.004 0.000 0.830 442 L CB -0.083 41.803 42.059 -0.288 0.000 0.996 442 L HN 0.226 nan 8.230 nan 0.000 0.467 443 D N -0.224 120.237 120.400 0.103 0.000 2.117 443 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 443 D C 1.841 178.187 176.300 0.077 0.000 0.982 443 D CA 1.070 55.127 54.000 0.095 0.000 0.828 443 D CB 0.133 40.980 40.800 0.079 0.000 0.967 443 D HN 0.066 nan 8.370 nan 0.000 0.464 444 S N -0.182 115.569 115.700 0.086 0.000 2.805 444 S HA 0.057 4.527 4.470 -0.000 0.000 0.230 444 S C 0.698 175.344 174.600 0.077 0.000 0.968 444 S CA 0.310 58.555 58.200 0.076 0.000 0.976 444 S CB -0.448 62.800 63.200 0.080 0.000 0.787 444 S HN 0.218 nan 8.310 nan 0.000 0.533 445 I N 0.000 120.613 120.570 0.072 0.000 2.984 445 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 445 I CA 0.000 61.336 61.300 0.060 0.000 1.566 445 I CB 0.000 38.029 38.000 0.048 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494