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 2mcp_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPSS LSVSAGERVT MScKSSQSLL NSGNQKNFLA WYQQKPGQPP DATA SEQUENCE KLLIYGASTR ESGVPDRFTG SGSGTDFTLT ISSVQAEDLA VYYcQNDHSY DATA SEQUENCE PLTFGAGTKL EIKRADAAPT VSIFPPSSEQ LTSGGASVVc FLNNFYPKDI DATA SEQUENCE NVKWKIDGSE RQNGVLNSWT DQDSKDSTYS MSSTLTLTKD EYERHNSYTc DATA SEQUENCE EATHKTSTSP IVKSFNRNEC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.308 176.300 0.013 0.000 2.045 1 D CA 0.000 54.015 54.000 0.025 0.000 0.868 1 D CB 0.000 40.818 40.800 0.030 0.000 0.688 2 I N 1.710 122.285 120.570 0.009 0.000 2.389 2 I HA 0.542 4.712 4.170 -0.000 0.000 0.288 2 I C -1.275 174.843 176.117 0.003 0.000 0.999 2 I CA -0.632 60.664 61.300 -0.007 0.000 1.129 2 I CB 0.961 38.944 38.000 -0.027 0.000 1.288 2 I HN 0.162 nan 8.210 nan 0.000 0.444 3 V N 8.037 127.957 119.914 0.010 0.000 2.509 3 V HA 0.364 4.484 4.120 -0.000 0.000 0.284 3 V C 0.210 176.318 176.094 0.024 0.000 1.047 3 V CA -0.549 61.765 62.300 0.023 0.000 0.952 3 V CB 1.375 33.215 31.823 0.028 0.000 0.988 3 V HN 0.622 nan 8.190 nan 0.000 0.469 4 M N 3.811 123.429 119.600 0.031 0.000 2.047 4 M HA 0.334 4.814 4.480 -0.000 0.000 0.342 4 M C -0.131 176.201 176.300 0.054 0.000 1.058 4 M CA -0.293 55.023 55.300 0.027 0.000 0.991 4 M CB 0.708 33.308 32.600 -0.001 0.000 1.474 4 M HN 0.604 nan 8.290 nan 0.000 0.419 5 T N 3.349 117.940 114.554 0.062 0.000 2.738 5 T HA 0.452 4.802 4.350 -0.000 0.000 0.298 5 T C 0.223 174.977 174.700 0.090 0.000 0.962 5 T CA -0.520 61.623 62.100 0.072 0.000 0.972 5 T CB 0.913 69.820 68.868 0.065 0.000 0.928 5 T HN 0.468 nan 8.240 nan 0.000 0.474 6 Q N 2.195 122.053 119.800 0.096 0.000 2.316 6 Q HA 0.645 4.985 4.340 -0.000 0.000 0.264 6 Q C -0.449 175.620 176.000 0.116 0.000 0.987 6 Q CA -0.758 55.120 55.803 0.126 0.000 0.852 6 Q CB 1.962 30.778 28.738 0.129 0.000 1.287 6 Q HN 0.848 nan 8.270 nan 0.000 0.448 7 S N 1.320 117.097 115.700 0.128 0.000 2.556 7 S HA 0.695 5.165 4.470 -0.000 0.000 0.271 7 S C -2.863 171.796 174.600 0.098 0.000 1.135 7 S CA -1.384 56.874 58.200 0.097 0.000 0.858 7 S CB 2.040 65.285 63.200 0.075 0.000 1.114 7 S HN 0.287 nan 8.310 nan 0.000 0.468 8 P HA 0.219 nan 4.420 nan 0.000 0.274 8 P C 0.739 178.080 177.300 0.067 0.000 1.260 8 P CA -0.334 62.801 63.100 0.058 0.000 0.793 8 P CB 0.560 32.286 31.700 0.043 0.000 1.048 9 S N -2.177 113.556 115.700 0.056 0.000 2.517 9 S HA 0.143 4.613 4.470 -0.000 0.000 0.214 9 S C 0.685 175.315 174.600 0.051 0.000 0.991 9 S CA 0.119 58.352 58.200 0.055 0.000 0.906 9 S CB -0.269 62.960 63.200 0.048 0.000 0.789 9 S HN 0.519 nan 8.310 nan 0.000 0.513 10 S N -0.278 115.452 115.700 0.050 0.000 2.556 10 S HA 0.755 5.225 4.470 -0.000 0.000 0.271 10 S C -1.749 172.880 174.600 0.048 0.000 1.135 10 S CA -0.768 57.462 58.200 0.050 0.000 0.858 10 S CB 1.450 64.675 63.200 0.042 0.000 1.114 10 S HN 0.407 nan 8.310 nan 0.000 0.468 11 L N 2.408 123.662 121.223 0.053 0.000 2.505 11 L HA 0.560 4.899 4.340 -0.000 0.000 0.266 11 L C -0.853 176.045 176.870 0.047 0.000 0.954 11 L CA -0.428 54.435 54.840 0.039 0.000 0.852 11 L CB 2.322 44.397 42.059 0.027 0.000 1.282 11 L HN 0.645 nan 8.230 nan 0.000 0.403 12 S N 3.024 118.749 115.700 0.042 0.000 2.718 12 S HA 0.637 5.107 4.470 -0.000 0.000 0.294 12 S C -0.702 173.920 174.600 0.037 0.000 1.157 12 S CA -0.554 57.680 58.200 0.057 0.000 1.121 12 S CB 0.756 64.001 63.200 0.075 0.000 1.015 12 S HN 0.358 nan 8.310 nan 0.000 0.479 13 V N 2.979 122.906 119.914 0.022 0.000 2.769 13 V HA 0.693 4.813 4.120 -0.000 0.000 0.312 13 V C 0.988 177.075 176.094 -0.011 0.000 1.058 13 V CA -0.355 61.943 62.300 -0.003 0.000 0.952 13 V CB 1.463 33.270 31.823 -0.026 0.000 1.019 13 V HN 0.764 nan 8.190 nan 0.000 0.445 14 S N 1.275 116.962 115.700 -0.022 0.000 2.561 14 S HA 0.501 4.971 4.470 -0.000 0.000 0.225 14 S C 0.935 175.504 174.600 -0.051 0.000 0.977 14 S CA 0.363 58.541 58.200 -0.038 0.000 0.926 14 S CB -0.716 62.466 63.200 -0.030 0.000 0.769 14 S HN 2.779 nan 8.310 nan 0.000 0.533 15 A N -0.559 122.232 122.820 -0.049 0.000 2.435 15 A HA 0.401 4.721 4.320 -0.000 0.000 0.686 15 A C 1.103 178.654 177.584 -0.055 0.000 0.138 15 A CA -0.053 51.951 52.037 -0.055 0.000 0.024 15 A CB -1.604 17.363 19.000 -0.055 0.000 3.974 15 A HN 2.061 nan 8.150 nan 0.000 0.548 16 G N 0.740 109.503 108.800 -0.061 0.000 2.195 16 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.246 16 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.246 16 G C 0.165 175.026 174.900 -0.065 0.000 0.984 16 G CA 1.117 46.182 45.100 -0.059 0.000 0.633 16 G HN 1.365 nan 8.290 nan 0.000 0.525 17 E N -0.059 120.100 120.200 -0.068 0.000 2.351 17 E HA 0.495 4.844 4.350 -0.000 0.000 0.255 17 E C 0.452 176.995 176.600 -0.095 0.000 1.188 17 E CA -0.542 55.816 56.400 -0.070 0.000 0.940 17 E CB 0.878 30.541 29.700 -0.062 0.000 1.094 17 E HN 0.408 nan 8.360 nan 0.000 0.474 18 R N 0.650 121.093 120.500 -0.096 0.000 2.599 18 R HA 0.525 4.865 4.340 -0.000 0.000 0.295 18 R C -1.512 174.717 176.300 -0.118 0.000 0.963 18 R CA -0.492 55.535 56.100 -0.121 0.000 0.883 18 R CB 1.602 31.839 30.300 -0.105 0.000 1.171 18 R HN 0.308 nan 8.270 nan 0.000 0.450 19 V N 2.250 122.073 119.914 -0.152 0.000 3.141 19 V HA 0.692 4.812 4.120 -0.000 0.000 0.312 19 V C -1.440 174.559 176.094 -0.159 0.000 1.157 19 V CA -0.371 61.847 62.300 -0.137 0.000 1.041 19 V CB 2.971 34.712 31.823 -0.136 0.000 1.071 19 V HN 0.978 nan 8.190 nan 0.000 0.441 20 T N 5.417 119.895 114.554 -0.127 0.000 3.293 20 T HA 0.465 4.815 4.350 -0.000 0.000 0.320 20 T C -0.616 174.035 174.700 -0.082 0.000 0.995 20 T CA -0.465 61.559 62.100 -0.127 0.000 1.041 20 T CB 1.023 69.835 68.868 -0.094 0.000 1.058 20 T HN 0.777 nan 8.240 nan 0.000 0.453 21 M N 1.529 121.066 119.600 -0.105 0.000 2.409 21 M HA 0.812 5.292 4.480 -0.000 0.000 0.329 21 M C 0.025 176.383 176.300 0.097 0.000 1.180 21 M CA -0.759 54.545 55.300 0.008 0.000 1.053 21 M CB 1.394 34.012 32.600 0.031 0.000 1.586 21 M HN 0.548 nan 8.290 nan 0.000 0.461 22 S N 0.850 116.674 115.700 0.207 0.000 2.638 22 S HA 0.804 5.274 4.470 -0.000 0.000 0.302 22 S C -0.840 173.996 174.600 0.394 0.000 1.096 22 S CA -0.780 57.585 58.200 0.275 0.000 0.953 22 S CB 2.021 65.316 63.200 0.158 0.000 1.107 22 S HN 1.097 nan 8.310 nan 0.000 0.503 23 c N 2.737 121.580 118.600 0.404 0.000 2.968 23 c HA 0.558 5.128 4.570 -0.000 0.000 0.389 23 c C -1.335 172.956 174.090 0.335 0.000 1.068 23 c CA -0.567 55.940 56.329 0.297 0.000 1.272 23 c CB -0.358 42.213 42.510 0.102 0.000 1.711 23 c HN 1.083 nan 8.230 nan 0.000 0.501 24 K N 4.065 124.592 120.400 0.212 0.000 2.156 24 K HA 0.825 5.144 4.320 -0.000 0.000 0.254 24 K C -0.198 176.494 176.600 0.154 0.000 0.950 24 K CA -0.244 56.152 56.287 0.183 0.000 0.849 24 K CB 1.817 34.369 32.500 0.086 0.000 1.100 24 K HN 0.724 nan 8.250 nan 0.000 0.434 25 S N -0.622 115.179 115.700 0.168 0.000 2.578 25 S HA 0.149 4.619 4.470 -0.000 0.000 0.301 25 S C 0.791 175.423 174.600 0.054 0.000 1.091 25 S CA -0.701 57.562 58.200 0.106 0.000 1.032 25 S CB 1.604 64.885 63.200 0.135 0.000 1.064 25 S HN 0.706 nan 8.310 nan 0.000 0.508 26 S N 0.237 115.952 115.700 0.026 0.000 2.562 26 S HA 0.131 4.601 4.470 -0.000 0.000 0.221 26 S C 0.328 174.921 174.600 -0.012 0.000 0.975 26 S CA 0.080 58.284 58.200 0.008 0.000 0.918 26 S CB -0.411 62.793 63.200 0.007 0.000 0.772 26 S HN 0.764 nan 8.310 nan 0.000 0.531 27 Q N 0.812 120.597 119.800 -0.024 0.000 2.315 27 Q HA 0.485 4.825 4.340 -0.000 0.000 0.273 27 Q C -1.052 174.897 176.000 -0.085 0.000 1.053 27 Q CA -0.330 55.431 55.803 -0.070 0.000 0.817 27 Q CB 2.300 30.970 28.738 -0.113 0.000 1.326 27 Q HN 0.255 nan 8.270 nan 0.000 0.423 28 S N 2.032 117.673 115.700 -0.099 0.000 2.558 28 S HA 0.040 4.510 4.470 -0.000 0.000 0.293 28 S C 0.610 175.095 174.600 -0.193 0.000 1.292 28 S CA 0.328 58.482 58.200 -0.078 0.000 1.063 28 S CB 0.231 63.389 63.200 -0.069 0.000 0.831 28 S HN 0.636 nan 8.310 nan 0.000 0.499 29 L N 3.968 125.183 121.223 -0.012 0.000 2.609 29 L HA 0.331 4.671 4.340 -0.000 0.000 0.230 29 L C 0.712 177.692 176.870 0.184 0.000 1.087 29 L CA -0.116 54.730 54.840 0.010 0.000 0.874 29 L CB -0.031 42.133 42.059 0.175 0.000 1.114 29 L HN 0.610 nan 8.230 nan 0.000 0.488 30 L N 0.744 122.070 121.223 0.173 0.000 2.410 30 L HA 0.214 4.554 4.340 -0.000 0.000 0.273 30 L C 0.377 177.333 176.870 0.143 0.000 1.152 30 L CA 0.067 55.033 54.840 0.210 0.000 0.855 30 L CB 0.255 42.412 42.059 0.164 0.000 1.129 30 L HN 0.000 nan 8.230 nan 0.000 0.463 31 N N 1.763 120.591 118.700 0.213 0.000 2.441 31 N HA 0.026 4.766 4.740 -0.000 0.000 0.251 31 N C 0.507 176.079 175.510 0.103 0.000 1.242 31 N CA 0.718 53.852 53.050 0.139 0.000 0.898 31 N CB 1.008 39.657 38.487 0.270 0.000 1.100 31 N HN 0.805 nan 8.380 nan 0.000 0.443 32 S N -0.298 115.440 115.700 0.064 0.000 2.554 32 S HA 0.279 4.749 4.470 -0.000 0.000 0.226 32 S C 1.138 175.767 174.600 0.048 0.000 0.980 32 S CA -0.020 58.208 58.200 0.047 0.000 0.939 32 S CB 0.610 63.827 63.200 0.028 0.000 0.832 32 S HN 0.594 nan 8.310 nan 0.000 0.486 33 G N 1.515 110.352 108.800 0.063 0.000 2.709 33 G HA2 0.163 4.123 3.960 -0.000 0.000 0.197 33 G HA3 0.163 4.123 3.960 -0.000 0.000 0.197 33 G C 1.073 176.017 174.900 0.072 0.000 1.111 33 G CA -0.181 44.954 45.100 0.059 0.000 0.716 33 G HN 0.394 nan 8.290 nan 0.000 0.754 34 N N 0.190 118.954 118.700 0.107 0.000 2.348 34 N HA 0.124 4.864 4.740 -0.000 0.000 0.183 34 N C 0.155 175.729 175.510 0.107 0.000 1.094 34 N CA 0.068 53.180 53.050 0.105 0.000 0.885 34 N CB 0.341 38.900 38.487 0.120 0.000 1.065 34 N HN 0.267 nan 8.380 nan 0.000 0.472 35 Q N 0.197 120.077 119.800 0.134 0.000 2.416 35 Q HA -0.188 4.151 4.340 -0.000 0.000 0.353 35 Q C -1.363 174.721 176.000 0.139 0.000 1.408 35 Q CA 0.856 56.735 55.803 0.126 0.000 0.939 35 Q CB -0.986 27.802 28.738 0.083 0.000 1.112 35 Q HN 0.342 nan 8.270 nan 0.000 0.321 36 K N 1.307 121.832 120.400 0.208 0.000 2.589 36 K HA 0.402 4.722 4.320 -0.000 0.000 0.265 36 K C -1.071 175.742 176.600 0.355 0.000 0.935 36 K CA -0.983 55.419 56.287 0.192 0.000 0.850 36 K CB 0.989 33.531 32.500 0.070 0.000 1.372 36 K HN 0.203 nan 8.250 nan 0.000 0.420 37 N N 1.571 120.455 118.700 0.307 0.000 2.492 37 N HA 0.355 5.095 4.740 -0.000 0.000 0.289 37 N C -0.775 174.991 175.510 0.427 0.000 1.133 37 N CA -0.524 52.781 53.050 0.424 0.000 0.961 37 N CB 0.579 39.312 38.487 0.411 0.000 1.186 37 N HN 0.337 nan 8.380 nan 0.000 0.493 38 F N 1.147 121.128 119.950 0.052 0.000 2.508 38 F HA 0.386 4.912 4.527 -0.000 0.000 0.329 38 F C 0.158 175.891 175.800 -0.112 0.000 1.198 38 F CA -0.786 57.205 58.000 -0.017 0.000 1.268 38 F CB -0.403 38.584 39.000 -0.022 0.000 1.584 38 F HN 0.245 nan 8.300 nan 0.000 0.570 39 L N 1.444 122.629 121.223 -0.063 0.000 2.381 39 L HA 0.924 5.263 4.340 -0.000 0.000 0.274 39 L C -0.808 175.918 176.870 -0.241 0.000 0.988 39 L CA -0.426 54.237 54.840 -0.295 0.000 0.824 39 L CB 1.461 43.063 42.059 -0.762 0.000 1.263 39 L HN 0.282 nan 8.230 nan 0.000 0.410 40 A N 3.859 126.530 122.820 -0.249 0.000 2.356 40 A HA 0.758 5.078 4.320 -0.000 0.000 0.323 40 A C -2.057 175.312 177.584 -0.359 0.000 1.119 40 A CA -0.470 51.426 52.037 -0.235 0.000 0.790 40 A CB 0.874 19.723 19.000 -0.252 0.000 1.273 40 A HN 0.769 nan 8.150 nan 0.000 0.452 41 W N 0.403 121.512 121.300 -0.317 0.000 2.587 41 W HA 0.644 5.303 4.660 -0.000 0.000 0.324 41 W C -1.171 175.148 176.519 -0.332 0.000 1.040 41 W CA 0.210 57.474 57.345 -0.135 0.000 1.222 41 W CB 1.429 30.886 29.460 -0.006 0.000 1.381 41 W HN 0.604 nan 8.180 nan 0.000 0.483 42 Y N 1.267 121.808 120.300 0.401 0.000 2.509 42 Y HA 0.397 4.947 4.550 -0.000 0.000 0.341 42 Y C -0.003 176.039 175.900 0.237 0.000 1.038 42 Y CA -1.333 56.938 58.100 0.284 0.000 1.089 42 Y CB 2.006 40.624 38.460 0.263 0.000 1.241 42 Y HN 0.294 nan 8.280 nan 0.000 0.468 43 Q N 2.625 122.548 119.800 0.206 0.000 2.331 43 Q HA 0.346 4.686 4.340 -0.000 0.000 0.267 43 Q C -1.473 174.506 176.000 -0.035 0.000 1.006 43 Q CA -0.813 54.907 55.803 -0.137 0.000 0.818 43 Q CB 1.608 30.217 28.738 -0.214 0.000 1.276 43 Q HN 0.787 nan 8.270 nan 0.000 0.450 44 Q N 4.074 123.822 119.800 -0.087 0.000 2.464 44 Q HA 0.300 4.640 4.340 -0.000 0.000 0.256 44 Q C -1.311 174.670 176.000 -0.030 0.000 1.020 44 Q CA -0.419 55.399 55.803 0.025 0.000 0.716 44 Q CB 1.172 30.025 28.738 0.191 0.000 1.230 44 Q HN 0.535 nan 8.270 nan 0.000 0.494 45 K N 2.977 123.358 120.400 -0.031 0.000 2.219 45 K HA 0.260 4.580 4.320 -0.000 0.000 0.258 45 K C -2.391 174.212 176.600 0.005 0.000 1.008 45 K CA -1.598 54.679 56.287 -0.017 0.000 0.928 45 K CB 0.505 33.000 32.500 -0.008 0.000 0.983 45 K HN 0.372 nan 8.250 nan 0.000 0.484 46 P HA -0.038 nan 4.420 nan 0.000 0.258 46 P C -0.217 177.092 177.300 0.015 0.000 1.187 46 P CA 0.780 63.893 63.100 0.021 0.000 0.767 46 P CB 0.251 31.965 31.700 0.023 0.000 0.770 47 G N 2.606 111.416 108.800 0.017 0.000 2.366 47 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.299 47 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.299 47 G C -0.316 174.585 174.900 0.001 0.000 1.020 47 G CA -0.138 44.967 45.100 0.009 0.000 1.026 47 G HN 0.601 nan 8.290 nan 0.000 0.512 48 Q N -0.704 119.096 119.800 -0.000 0.000 2.416 48 Q HA 0.498 4.838 4.340 -0.000 0.000 0.281 48 Q C -2.617 173.377 176.000 -0.011 0.000 1.067 48 Q CA -2.082 53.718 55.803 -0.005 0.000 0.809 48 Q CB 2.797 31.535 28.738 -0.001 0.000 1.418 48 Q HN 0.202 nan 8.270 nan 0.000 0.411 49 P HA 0.206 nan 4.420 nan 0.000 0.272 49 P C -2.517 174.775 177.300 -0.013 0.000 1.240 49 P CA -1.250 61.830 63.100 -0.033 0.000 0.791 49 P CB -0.500 31.181 31.700 -0.032 0.000 0.978 50 P HA 0.175 nan 4.420 nan 0.000 0.271 50 P C -0.705 176.654 177.300 0.098 0.000 1.233 50 P CA 0.006 63.129 63.100 0.039 0.000 0.789 50 P CB 0.252 31.918 31.700 -0.056 0.000 0.951 51 K N 0.490 120.998 120.400 0.181 0.000 2.513 51 K HA 0.426 4.746 4.320 -0.000 0.000 0.251 51 K C -0.877 175.853 176.600 0.216 0.000 0.939 51 K CA -0.950 55.428 56.287 0.152 0.000 0.793 51 K CB 1.297 33.832 32.500 0.059 0.000 1.241 51 K HN 0.224 nan 8.250 nan 0.000 0.431 52 L N 5.574 126.910 121.223 0.187 0.000 2.559 52 L HA -0.050 4.290 4.340 -0.000 0.000 0.274 52 L C -0.019 176.848 176.870 -0.004 0.000 1.205 52 L CA 0.239 55.120 54.840 0.069 0.000 0.907 52 L CB 0.517 42.625 42.059 0.081 0.000 1.153 52 L HN 0.930 nan 8.230 nan 0.000 0.490 53 L N 5.749 126.925 121.223 -0.078 0.000 2.488 53 L HA 0.300 4.640 4.340 -0.000 0.000 0.186 53 L C 0.324 177.178 176.870 -0.026 0.000 1.124 53 L CA 0.511 55.316 54.840 -0.057 0.000 0.838 53 L CB 0.695 42.761 42.059 0.011 0.000 1.107 53 L HN 0.481 nan 8.230 nan 0.000 0.494 54 I N -0.120 120.463 120.570 0.021 0.000 2.582 54 I HA 0.255 4.425 4.170 -0.000 0.000 0.292 54 I C -0.959 175.195 176.117 0.062 0.000 1.066 54 I CA -0.579 60.728 61.300 0.012 0.000 1.053 54 I CB 1.647 39.688 38.000 0.069 0.000 1.241 54 I HN 0.103 nan 8.210 nan 0.000 0.421 55 Y N 2.298 122.577 120.300 -0.035 0.000 2.562 55 Y HA 0.882 5.432 4.550 -0.000 0.000 0.343 55 Y C 0.580 176.453 175.900 -0.044 0.000 1.025 55 Y CA -0.707 57.352 58.100 -0.069 0.000 1.082 55 Y CB 0.851 39.258 38.460 -0.088 0.000 1.264 55 Y HN 0.918 nan 8.280 nan 0.000 0.478 56 G N 0.510 109.371 108.800 0.102 0.000 2.601 56 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.252 56 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.252 56 G C 0.552 175.475 174.900 0.037 0.000 1.294 56 G CA 0.673 45.787 45.100 0.023 0.000 0.912 56 G HN 1.700 nan 8.290 nan 0.000 0.574 57 A N -1.290 121.581 122.820 0.084 0.000 2.115 57 A HA 0.544 4.864 4.320 -0.000 0.000 0.211 57 A C 2.231 179.902 177.584 0.146 0.000 1.169 57 A CA 2.063 54.201 52.037 0.169 0.000 0.787 57 A CB -0.110 19.101 19.000 0.351 0.000 0.858 57 A HN 2.118 nan 8.150 nan 0.000 0.474 58 S N -1.853 113.870 115.700 0.039 0.000 2.632 58 S HA 0.109 4.579 4.470 -0.000 0.000 0.237 58 S C 0.339 174.856 174.600 -0.139 0.000 1.037 58 S CA 0.127 58.309 58.200 -0.029 0.000 1.009 58 S CB -0.352 62.844 63.200 -0.007 0.000 0.974 58 S HN 0.157 nan 8.310 nan 0.000 0.544 59 T N 4.266 118.656 114.554 -0.273 0.000 2.769 59 T HA 0.201 4.551 4.350 -0.000 0.000 0.293 59 T C -0.023 174.324 174.700 -0.589 0.000 0.931 59 T CA -0.160 61.622 62.100 -0.531 0.000 1.139 59 T CB 0.321 68.615 68.868 -0.956 0.000 0.881 59 T HN 0.301 nan 8.240 nan 0.000 0.532 60 R N 2.979 123.276 120.500 -0.338 0.000 2.340 60 R HA 0.145 4.485 4.340 -0.000 0.000 0.300 60 R C 0.109 176.316 176.300 -0.155 0.000 1.069 60 R CA -0.576 55.410 56.100 -0.190 0.000 0.984 60 R CB 0.613 30.864 30.300 -0.081 0.000 1.003 60 R HN 0.519 nan 8.270 nan 0.000 0.459 61 E N 2.452 122.637 120.200 -0.024 0.000 2.392 61 E HA -0.034 4.315 4.350 -0.000 0.000 0.264 61 E C -0.778 175.869 176.600 0.080 0.000 1.024 61 E CA 0.312 56.814 56.400 0.170 0.000 0.903 61 E CB 0.926 30.751 29.700 0.208 0.000 0.963 61 E HN 0.527 nan 8.360 nan 0.000 0.432 62 S N 2.851 118.613 115.700 0.103 0.000 2.593 62 S HA 0.303 4.773 4.470 -0.000 0.000 0.300 62 S C 1.097 175.719 174.600 0.036 0.000 1.267 62 S CA 1.219 59.453 58.200 0.057 0.000 1.065 62 S CB -0.491 62.744 63.200 0.057 0.000 0.807 62 S HN 0.936 nan 8.310 nan 0.000 0.499 63 G N 3.210 112.025 108.800 0.025 0.000 2.308 63 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.221 63 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.221 63 G C 0.117 175.025 174.900 0.013 0.000 1.032 63 G CA -0.110 45.001 45.100 0.018 0.000 0.623 63 G HN 1.036 nan 8.290 nan 0.000 0.506 64 V N 4.005 123.918 119.914 -0.001 0.000 2.585 64 V HA 0.392 4.512 4.120 -0.000 0.000 0.296 64 V C -1.190 174.941 176.094 0.062 0.000 1.035 64 V CA -0.711 61.575 62.300 -0.023 0.000 1.084 64 V CB 0.936 32.701 31.823 -0.097 0.000 0.953 64 V HN 0.286 nan 8.190 nan 0.000 0.483 65 P HA 0.063 nan 4.420 nan 0.000 0.267 65 P C 0.304 177.724 177.300 0.200 0.000 1.200 65 P CA -0.193 63.014 63.100 0.178 0.000 0.772 65 P CB 0.389 32.222 31.700 0.223 0.000 0.855 66 D N 2.159 122.619 120.400 0.099 0.000 2.392 66 D HA -0.145 4.495 4.640 -0.000 0.000 0.228 66 D C 1.041 177.359 176.300 0.029 0.000 1.003 66 D CA 0.878 54.912 54.000 0.056 0.000 0.917 66 D CB -0.292 40.519 40.800 0.019 0.000 0.890 66 D HN 0.327 nan 8.370 nan 0.000 0.532 67 R N -0.721 119.797 120.500 0.031 0.000 2.148 67 R HA 0.072 4.412 4.340 -0.000 0.000 0.223 67 R C 0.137 176.294 176.300 -0.240 0.000 1.088 67 R CA 0.364 56.377 56.100 -0.145 0.000 0.985 67 R CB -0.172 29.979 30.300 -0.250 0.000 0.880 67 R HN 0.154 nan 8.270 nan 0.000 0.451 68 F N 0.736 120.640 119.950 -0.078 0.000 2.411 68 F HA 0.275 4.802 4.527 -0.000 0.000 0.350 68 F C 0.393 176.116 175.800 -0.128 0.000 1.114 68 F CA -0.110 57.821 58.000 -0.116 0.000 1.135 68 F CB 1.550 40.497 39.000 -0.089 0.000 1.120 68 F HN -0.288 nan 8.300 nan 0.000 0.495 69 T N 1.871 116.415 114.554 -0.017 0.000 2.912 69 T HA 0.747 5.096 4.350 -0.000 0.000 0.299 69 T C -0.356 174.259 174.700 -0.142 0.000 1.052 69 T CA -1.001 61.056 62.100 -0.072 0.000 0.996 69 T CB 1.914 70.732 68.868 -0.084 0.000 1.070 69 T HN 0.835 nan 8.240 nan 0.000 0.465 70 G N 0.950 109.679 108.800 -0.118 0.000 2.662 70 G HA2 0.635 4.595 3.960 -0.000 0.000 0.302 70 G HA3 0.635 4.595 3.960 -0.000 0.000 0.302 70 G C -1.044 173.854 174.900 -0.004 0.000 1.389 70 G CA -0.350 44.676 45.100 -0.124 0.000 0.998 70 G HN 0.686 nan 8.290 nan 0.000 0.502 71 S N -1.058 114.671 115.700 0.048 0.000 2.745 71 S HA 0.990 5.460 4.470 -0.000 0.000 0.306 71 S C 0.308 175.026 174.600 0.196 0.000 1.137 71 S CA 0.407 58.661 58.200 0.090 0.000 0.900 71 S CB 1.753 64.969 63.200 0.028 0.000 1.176 71 S HN 2.281 nan 8.310 nan 0.000 0.520 72 G N 0.757 109.625 108.800 0.115 0.000 2.603 72 G HA2 0.328 4.288 3.960 -0.000 0.000 0.686 72 G HA3 0.328 4.288 3.960 -0.000 0.000 0.686 72 G C -0.656 174.285 174.900 0.068 0.000 1.286 72 G CA -0.114 44.989 45.100 0.005 0.000 0.871 72 G HN 1.794 nan 8.290 nan 0.000 0.568 73 S N -1.199 114.380 115.700 -0.202 0.000 2.611 73 S HA 0.958 5.428 4.470 -0.000 0.000 0.270 73 S C 1.101 175.518 174.600 -0.306 0.000 1.131 73 S CA 0.753 58.926 58.200 -0.044 0.000 0.826 73 S CB 1.178 64.406 63.200 0.047 0.000 1.095 73 S HN 3.277 nan 8.310 nan 0.000 0.461 74 G N 1.431 110.188 108.800 -0.072 0.000 2.652 74 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.278 74 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.278 74 G C 0.835 175.675 174.900 -0.101 0.000 1.263 74 G CA 1.402 46.452 45.100 -0.084 0.000 0.966 74 G HN 2.356 nan 8.290 nan 0.000 0.544 75 T N -1.810 112.592 114.554 -0.252 0.000 3.004 75 T HA 0.474 4.824 4.350 -0.000 0.000 0.266 75 T C -0.028 174.525 174.700 -0.244 0.000 0.986 75 T CA 1.158 63.186 62.100 -0.121 0.000 0.902 75 T CB 0.486 69.338 68.868 -0.026 0.000 1.118 75 T HN 0.589 nan 8.240 nan 0.000 0.522 76 D N 1.228 121.314 120.400 -0.523 0.000 2.462 76 D HA 0.560 5.199 4.640 -0.000 0.000 0.245 76 D C -1.152 174.865 176.300 -0.471 0.000 1.122 76 D CA -0.425 53.399 54.000 -0.294 0.000 0.864 76 D CB 0.798 41.523 40.800 -0.126 0.000 1.098 76 D HN 0.243 nan 8.370 nan 0.000 0.541 77 F N 0.626 120.664 119.950 0.146 0.000 2.523 77 F HA 0.710 5.237 4.527 -0.000 0.000 0.329 77 F C 1.050 177.030 175.800 0.299 0.000 1.061 77 F CA -0.839 57.304 58.000 0.238 0.000 0.967 77 F CB 1.930 41.133 39.000 0.338 0.000 1.218 77 F HN 0.161 nan 8.300 nan 0.000 0.480 78 T N 0.108 114.921 114.554 0.431 0.000 2.865 78 T HA 0.760 5.110 4.350 -0.000 0.000 0.294 78 T C -1.651 172.952 174.700 -0.161 0.000 1.119 78 T CA -0.829 61.375 62.100 0.174 0.000 1.007 78 T CB 1.936 70.824 68.868 0.034 0.000 1.225 78 T HN 0.786 nan 8.240 nan 0.000 0.515 79 L N 1.486 122.444 121.223 -0.442 0.000 2.562 79 L HA 0.578 4.918 4.340 -0.000 0.000 0.266 79 L C -1.471 175.141 176.870 -0.430 0.000 0.949 79 L CA -0.391 54.002 54.840 -0.746 0.000 0.879 79 L CB 2.076 43.171 42.059 -1.608 0.000 1.278 79 L HN 1.024 nan 8.230 nan 0.000 0.404 80 T N 5.469 119.824 114.554 -0.331 0.000 2.841 80 T HA 0.576 4.925 4.350 -0.000 0.000 0.283 80 T C -0.273 174.234 174.700 -0.323 0.000 1.000 80 T CA -0.304 61.633 62.100 -0.271 0.000 0.977 80 T CB 1.964 70.720 68.868 -0.186 0.000 0.979 80 T HN 0.392 nan 8.240 nan 0.000 0.446 81 I N 2.813 123.159 120.570 -0.374 0.000 2.328 81 I HA 0.195 4.365 4.170 -0.000 0.000 0.287 81 I C 1.647 177.557 176.117 -0.345 0.000 1.012 81 I CA -0.382 60.604 61.300 -0.523 0.000 1.195 81 I CB 1.678 39.303 38.000 -0.624 0.000 1.350 81 I HN 0.818 nan 8.210 nan 0.000 0.464 82 S N 3.843 119.356 115.700 -0.311 0.000 2.348 82 S HA -0.125 4.345 4.470 -0.000 0.000 0.221 82 S C 1.091 175.585 174.600 -0.178 0.000 1.033 82 S CA 1.292 59.370 58.200 -0.203 0.000 1.010 82 S CB 0.026 63.131 63.200 -0.158 0.000 0.891 82 S HN 0.599 nan 8.310 nan 0.000 0.442 83 S N 1.611 117.193 115.700 -0.197 0.000 2.279 83 S HA 0.505 4.975 4.470 -0.000 0.000 0.176 83 S C -0.567 173.940 174.600 -0.154 0.000 1.554 83 S CA -0.827 57.286 58.200 -0.144 0.000 1.242 83 S CB 0.457 63.595 63.200 -0.103 0.000 1.163 83 S HN 0.393 nan 8.310 nan 0.000 0.449 84 V N 4.385 124.204 119.914 -0.158 0.000 2.790 84 V HA 0.055 4.175 4.120 -0.000 0.000 0.304 84 V C 0.508 176.552 176.094 -0.082 0.000 1.142 84 V CA 0.707 62.928 62.300 -0.133 0.000 1.282 84 V CB -0.168 31.592 31.823 -0.106 0.000 0.877 84 V HN 0.813 nan 8.190 nan 0.000 0.504 85 Q N 2.102 121.869 119.800 -0.054 0.000 2.451 85 Q HA 0.618 4.958 4.340 -0.000 0.000 0.281 85 Q C 0.996 176.996 176.000 -0.000 0.000 1.099 85 Q CA -0.380 55.409 55.803 -0.024 0.000 0.806 85 Q CB 2.153 30.882 28.738 -0.014 0.000 1.419 85 Q HN 0.727 nan 8.270 nan 0.000 0.427 86 A N 1.104 123.918 122.820 -0.009 0.000 2.084 86 A HA -0.245 4.075 4.320 -0.000 0.000 0.221 86 A C 1.194 178.786 177.584 0.013 0.000 1.161 86 A CA 2.201 54.232 52.037 -0.011 0.000 0.653 86 A CB -0.346 18.636 19.000 -0.030 0.000 0.802 86 A HN 0.744 nan 8.150 nan 0.000 0.457 87 E N -0.312 119.911 120.200 0.039 0.000 2.472 87 E HA 0.050 4.399 4.350 -0.000 0.000 0.196 87 E C 0.550 177.220 176.600 0.117 0.000 1.033 87 E CA 0.492 56.929 56.400 0.062 0.000 0.886 87 E CB -0.195 29.541 29.700 0.060 0.000 0.944 87 E HN 0.390 nan 8.360 nan 0.000 0.492 88 D N 0.973 121.461 120.400 0.146 0.000 2.350 88 D HA -0.064 4.576 4.640 -0.000 0.000 0.216 88 D C 0.463 176.917 176.300 0.256 0.000 0.968 88 D CA 0.309 54.466 54.000 0.262 0.000 0.894 88 D CB 0.009 40.916 40.800 0.178 0.000 0.909 88 D HN 0.193 nan 8.370 nan 0.000 0.520 89 L N 0.959 122.267 121.223 0.141 0.000 2.698 89 L HA 0.279 4.618 4.340 -0.000 0.000 0.272 89 L C -0.102 176.822 176.870 0.089 0.000 1.154 89 L CA 0.525 55.430 54.840 0.108 0.000 0.964 89 L CB -1.160 40.927 42.059 0.046 0.000 1.272 89 L HN -0.016 nan 8.230 nan 0.000 0.483 90 A N 4.763 127.643 122.820 0.100 0.000 2.428 90 A HA 0.639 4.959 4.320 -0.000 0.000 0.304 90 A C -1.521 176.029 177.584 -0.057 0.000 1.085 90 A CA -0.366 51.651 52.037 -0.033 0.000 0.605 90 A CB 0.740 19.631 19.000 -0.181 0.000 1.393 90 A HN 0.323 nan 8.150 nan 0.000 0.541 91 V N 0.341 120.132 119.914 -0.205 0.000 2.495 91 V HA 0.545 4.665 4.120 -0.000 0.000 0.298 91 V C -1.536 174.314 176.094 -0.407 0.000 1.031 91 V CA -0.267 61.906 62.300 -0.212 0.000 0.871 91 V CB 1.253 32.957 31.823 -0.198 0.000 0.988 91 V HN 0.671 nan 8.190 nan 0.000 0.432 92 Y N 3.971 124.230 120.300 -0.068 0.000 2.356 92 Y HA 0.593 5.142 4.550 -0.000 0.000 0.334 92 Y C -0.451 175.496 175.900 0.078 0.000 0.958 92 Y CA -0.489 57.696 58.100 0.143 0.000 1.196 92 Y CB 1.100 39.726 38.460 0.277 0.000 1.137 92 Y HN 0.532 nan 8.280 nan 0.000 0.485 93 Y N 2.227 122.770 120.300 0.404 0.000 2.387 93 Y HA 0.525 5.074 4.550 -0.000 0.000 0.336 93 Y C 0.370 176.386 175.900 0.193 0.000 1.067 93 Y CA -1.265 57.018 58.100 0.305 0.000 1.114 93 Y CB 1.236 39.890 38.460 0.322 0.000 1.208 93 Y HN 0.685 nan 8.280 nan 0.000 0.458 94 c N 2.744 121.343 118.600 -0.001 0.000 2.435 94 c HA 0.843 5.413 4.570 -0.000 0.000 0.333 94 c C -0.704 173.243 174.090 -0.239 0.000 1.202 94 c CA -0.571 55.378 56.329 -0.634 0.000 1.830 94 c CB 1.159 42.846 42.510 -1.371 0.000 2.326 94 c HN 0.943 nan 8.230 nan 0.000 0.507 95 Q N 2.660 122.266 119.800 -0.324 0.000 2.421 95 Q HA 0.378 4.718 4.340 -0.000 0.000 0.280 95 Q C -1.464 174.319 176.000 -0.361 0.000 1.085 95 Q CA -0.302 55.256 55.803 -0.410 0.000 0.807 95 Q CB 1.771 30.104 28.738 -0.675 0.000 1.405 95 Q HN 0.979 nan 8.270 nan 0.000 0.419 96 N N 2.574 121.069 118.700 -0.342 0.000 2.500 96 N HA 0.045 4.785 4.740 -0.000 0.000 0.236 96 N C -0.929 174.471 175.510 -0.184 0.000 1.022 96 N CA -0.154 52.774 53.050 -0.203 0.000 0.935 96 N CB 0.794 39.200 38.487 -0.134 0.000 1.147 96 N HN 0.542 nan 8.380 nan 0.000 0.512 97 D N 1.911 122.252 120.400 -0.098 0.000 2.491 97 D HA 0.009 4.648 4.640 -0.000 0.000 0.228 97 D C 0.873 177.190 176.300 0.028 0.000 1.183 97 D CA -0.162 53.795 54.000 -0.071 0.000 0.827 97 D CB -0.077 40.701 40.800 -0.037 0.000 0.989 97 D HN 0.657 nan 8.370 nan 0.000 0.494 98 H N -0.055 118.961 119.070 -0.090 0.000 2.287 98 H HA 0.059 4.614 4.556 -0.000 0.000 0.309 98 H C 0.042 175.220 175.328 -0.251 0.000 1.059 98 H CA 1.043 56.984 56.048 -0.178 0.000 1.357 98 H CB 0.652 30.297 29.762 -0.196 0.000 1.409 98 H HN 0.169 nan 8.280 nan 0.000 0.515 99 S N -1.274 114.375 115.700 -0.085 0.000 2.570 99 S HA 0.327 4.796 4.470 -0.000 0.000 0.270 99 S C -1.421 173.091 174.600 -0.147 0.000 1.149 99 S CA -0.970 57.128 58.200 -0.169 0.000 0.837 99 S CB 1.134 64.341 63.200 0.011 0.000 1.124 99 S HN 0.233 nan 8.310 nan 0.000 0.465 100 Y N 1.398 121.701 120.300 0.005 0.000 2.425 100 Y HA 0.389 4.939 4.550 -0.000 0.000 0.331 100 Y C -1.927 173.979 175.900 0.010 0.000 1.157 100 Y CA -0.918 57.185 58.100 0.005 0.000 1.372 100 Y CB 0.065 38.525 38.460 0.001 0.000 1.253 100 Y HN 0.458 nan 8.280 nan 0.000 0.536 101 P HA 0.104 nan 4.420 nan 0.000 0.280 101 P C -1.115 176.264 177.300 0.132 0.000 1.244 101 P CA -0.556 62.678 63.100 0.225 0.000 0.784 101 P CB 0.541 32.320 31.700 0.131 0.000 0.913 102 L N 2.541 123.845 121.223 0.135 0.000 2.483 102 L HA 0.302 4.642 4.340 -0.000 0.000 0.276 102 L C 1.121 177.983 176.870 -0.013 0.000 1.213 102 L CA 0.822 55.640 54.840 -0.036 0.000 0.843 102 L CB -0.566 41.462 42.059 -0.052 0.000 1.107 102 L HN 0.569 nan 8.230 nan 0.000 0.487 103 T N -0.978 113.493 114.554 -0.138 0.000 2.906 103 T HA 0.792 5.142 4.350 -0.000 0.000 0.295 103 T C -0.499 174.071 174.700 -0.216 0.000 1.075 103 T CA -0.670 61.411 62.100 -0.031 0.000 1.005 103 T CB 1.493 70.367 68.868 0.010 0.000 1.136 103 T HN 0.083 nan 8.240 nan 0.000 0.498 104 F N -0.409 119.532 119.950 -0.014 0.000 2.661 104 F HA 0.840 5.367 4.527 -0.000 0.000 0.347 104 F C 0.984 176.814 175.800 0.049 0.000 1.086 104 F CA -0.776 57.228 58.000 0.006 0.000 1.016 104 F CB 1.502 40.478 39.000 -0.041 0.000 1.368 104 F HN 1.029 nan 8.300 nan 0.000 0.505 105 G N -0.622 108.368 108.800 0.317 0.000 2.601 105 G HA2 0.516 4.476 3.960 -0.000 0.000 0.317 105 G HA3 0.516 4.476 3.960 -0.000 0.000 0.317 105 G C 0.389 175.465 174.900 0.293 0.000 1.246 105 G CA -0.306 44.922 45.100 0.214 0.000 1.012 105 G HN 0.835 nan 8.290 nan 0.000 0.494 106 A N -1.220 121.714 122.820 0.189 0.000 1.972 106 A HA 0.448 4.768 4.320 -0.000 0.000 0.219 106 A C 1.682 179.339 177.584 0.121 0.000 1.169 106 A CA 2.152 54.290 52.037 0.169 0.000 0.635 106 A CB -1.008 18.054 19.000 0.104 0.000 0.810 106 A HN 2.632 nan 8.150 nan 0.000 0.446 107 G N -3.396 105.421 108.800 0.027 0.000 2.631 107 G HA2 0.184 4.144 3.960 -0.000 0.000 0.504 107 G HA3 0.184 4.144 3.960 -0.000 0.000 0.504 107 G C -0.427 174.435 174.900 -0.062 0.000 1.306 107 G CA -0.321 44.619 45.100 -0.267 0.000 0.897 107 G HN 0.862 nan 8.290 nan 0.000 0.520 108 T N 1.442 115.977 114.554 -0.031 0.000 3.031 108 T HA 0.466 4.816 4.350 -0.000 0.000 0.305 108 T C -0.180 174.586 174.700 0.110 0.000 0.985 108 T CA -0.736 61.415 62.100 0.084 0.000 1.008 108 T CB 1.455 70.420 68.868 0.162 0.000 1.005 108 T HN 0.592 nan 8.240 nan 0.000 0.444 109 K N 2.865 123.309 120.400 0.073 0.000 2.322 109 K HA 0.320 4.640 4.320 -0.000 0.000 0.283 109 K C -0.600 176.076 176.600 0.128 0.000 1.042 109 K CA -0.734 55.606 56.287 0.088 0.000 0.958 109 K CB 0.963 33.501 32.500 0.064 0.000 0.984 109 K HN 0.308 nan 8.250 nan 0.000 0.473 110 L N 4.629 125.956 121.223 0.174 0.000 2.296 110 L HA 0.332 4.672 4.340 -0.000 0.000 0.286 110 L C -0.481 176.461 176.870 0.119 0.000 1.023 110 L CA -0.093 54.839 54.840 0.153 0.000 0.812 110 L CB 0.928 43.115 42.059 0.214 0.000 1.223 110 L HN 0.569 nan 8.230 nan 0.000 0.421 111 E N 6.125 126.382 120.200 0.095 0.000 2.212 111 E HA 0.445 4.795 4.350 -0.000 0.000 0.268 111 E C -0.859 175.788 176.600 0.078 0.000 0.902 111 E CA -0.918 55.543 56.400 0.102 0.000 0.779 111 E CB 2.804 32.583 29.700 0.131 0.000 1.172 111 E HN 0.434 nan 8.360 nan 0.000 0.409 112 I N 2.406 123.014 120.570 0.063 0.000 2.359 112 I HA 0.214 4.384 4.170 -0.000 0.000 0.294 112 I C 0.412 176.532 176.117 0.005 0.000 0.987 112 I CA -0.706 60.601 61.300 0.011 0.000 1.225 112 I CB 1.109 39.092 38.000 -0.029 0.000 1.366 112 I HN 0.242 nan 8.210 nan 0.000 0.466 113 K N 6.949 127.332 120.400 -0.028 0.000 2.118 113 K HA 0.678 4.998 4.320 -0.000 0.000 0.267 113 K C -0.237 176.196 176.600 -0.278 0.000 0.991 113 K CA -0.618 55.628 56.287 -0.069 0.000 0.916 113 K CB 2.160 34.676 32.500 0.027 0.000 1.041 113 K HN 0.685 nan 8.250 nan 0.000 0.455 114 R N -1.033 119.135 120.500 -0.553 0.000 2.762 114 R HA 0.631 4.971 4.340 -0.000 0.000 0.271 114 R C -1.306 174.804 176.300 -0.317 0.000 1.038 114 R CA -1.072 54.766 56.100 -0.436 0.000 0.906 114 R CB 0.604 30.618 30.300 -0.476 0.000 1.259 114 R HN 0.498 nan 8.270 nan 0.000 0.457 115 A N 0.916 123.647 122.820 -0.147 0.000 2.354 115 A HA 0.328 4.647 4.320 -0.000 0.000 0.269 115 A C -0.696 176.936 177.584 0.081 0.000 1.109 115 A CA -0.474 51.560 52.037 -0.005 0.000 0.800 115 A CB -0.012 18.993 19.000 0.009 0.000 1.045 115 A HN 0.627 nan 8.150 nan 0.000 0.489 116 D N 0.790 121.314 120.400 0.207 0.000 2.571 116 D HA 0.358 4.998 4.640 -0.000 0.000 0.231 116 D C 0.274 176.726 176.300 0.252 0.000 1.133 116 D CA 1.600 55.797 54.000 0.328 0.000 0.862 116 D CB 0.587 41.541 40.800 0.257 0.000 1.179 116 D HN 0.745 nan 8.370 nan 0.000 0.474 117 A N 0.998 124.015 122.820 0.329 0.000 2.435 117 A HA 0.741 5.061 4.320 -0.000 0.000 0.304 117 A C -0.636 177.120 177.584 0.287 0.000 1.064 117 A CA -0.680 51.505 52.037 0.248 0.000 0.727 117 A CB 1.671 20.794 19.000 0.205 0.000 1.284 117 A HN 0.549 nan 8.150 nan 0.000 0.415 118 A N 2.975 125.917 122.820 0.204 0.000 2.309 118 A HA 0.764 5.084 4.320 -0.000 0.000 0.298 118 A C -2.422 175.244 177.584 0.137 0.000 1.165 118 A CA -1.570 50.569 52.037 0.171 0.000 0.821 118 A CB -0.059 19.014 19.000 0.121 0.000 1.102 118 A HN 0.596 nan 8.150 nan 0.000 0.500 119 P HA 0.239 nan 4.420 nan 0.000 0.279 119 P C -0.467 176.856 177.300 0.037 0.000 1.239 119 P CA 0.061 63.197 63.100 0.059 0.000 0.789 119 P CB 0.940 32.524 31.700 -0.193 0.000 0.933 120 T N 2.007 116.603 114.554 0.069 0.000 2.799 120 T HA 0.379 4.729 4.350 -0.000 0.000 0.286 120 T C 0.135 174.860 174.700 0.042 0.000 0.973 120 T CA -0.315 61.817 62.100 0.053 0.000 1.035 120 T CB 0.651 69.561 68.868 0.070 0.000 0.932 120 T HN 0.118 nan 8.240 nan 0.000 0.469 121 V N 2.331 122.252 119.914 0.012 0.000 2.715 121 V HA 0.774 4.894 4.120 -0.000 0.000 0.310 121 V C 0.048 176.145 176.094 0.005 0.000 1.054 121 V CA -0.757 61.540 62.300 -0.005 0.000 0.928 121 V CB 2.158 33.940 31.823 -0.068 0.000 1.007 121 V HN 0.879 nan 8.190 nan 0.000 0.437 122 S N 2.564 118.279 115.700 0.024 0.000 2.540 122 S HA 0.710 5.180 4.470 -0.000 0.000 0.275 122 S C -1.087 173.448 174.600 -0.108 0.000 1.123 122 S CA -0.405 57.774 58.200 -0.036 0.000 0.907 122 S CB 1.605 64.915 63.200 0.183 0.000 1.081 122 S HN 0.601 nan 8.310 nan 0.000 0.476 123 I N 3.219 123.628 120.570 -0.269 0.000 2.447 123 I HA 0.465 4.635 4.170 -0.000 0.000 0.287 123 I C -1.662 174.171 176.117 -0.474 0.000 1.023 123 I CA -0.604 60.576 61.300 -0.201 0.000 1.083 123 I CB 1.176 39.160 38.000 -0.027 0.000 1.245 123 I HN 0.531 nan 8.210 nan 0.000 0.434 124 F N 7.956 127.783 119.950 -0.205 0.000 2.449 124 F HA 0.468 4.995 4.527 -0.000 0.000 0.342 124 F C -2.078 173.482 175.800 -0.400 0.000 1.127 124 F CA -2.258 55.587 58.000 -0.258 0.000 0.975 124 F CB 1.313 40.198 39.000 -0.192 0.000 1.146 124 F HN 0.223 nan 8.300 nan 0.000 0.444 125 P HA 0.204 nan 4.420 nan 0.000 0.274 125 P C -2.631 174.492 177.300 -0.296 0.000 1.237 125 P CA -1.525 61.225 63.100 -0.583 0.000 0.793 125 P CB -0.037 31.309 31.700 -0.590 0.000 0.977 126 P HA 0.034 nan 4.420 nan 0.000 0.267 126 P C 0.167 177.343 177.300 -0.207 0.000 1.200 126 P CA 0.195 63.083 63.100 -0.353 0.000 0.772 126 P CB 0.233 31.549 31.700 -0.640 0.000 0.855 127 S N 1.251 116.859 115.700 -0.155 0.000 2.580 127 S HA 0.117 4.586 4.470 -0.000 0.000 0.274 127 S C 1.633 176.193 174.600 -0.066 0.000 1.329 127 S CA -0.065 58.083 58.200 -0.087 0.000 1.036 127 S CB 0.310 63.466 63.200 -0.074 0.000 0.919 127 S HN 0.447 nan 8.310 nan 0.000 0.515 128 S N 2.811 118.493 115.700 -0.029 0.000 2.343 128 S HA -0.131 4.339 4.470 -0.000 0.000 0.219 128 S C 1.528 176.118 174.600 -0.017 0.000 1.033 128 S CA 2.073 60.268 58.200 -0.007 0.000 1.014 128 S CB -0.906 62.299 63.200 0.008 0.000 0.915 128 S HN 0.841 nan 8.310 nan 0.000 0.435 129 E N 1.150 121.338 120.200 -0.019 0.000 2.197 129 E HA -0.285 4.065 4.350 -0.000 0.000 0.205 129 E C 2.175 178.757 176.600 -0.029 0.000 1.029 129 E CA 2.072 58.459 56.400 -0.021 0.000 0.828 129 E CB -0.362 29.325 29.700 -0.023 0.000 0.737 129 E HN 0.894 nan 8.360 nan 0.000 0.464 130 Q N 0.294 120.066 119.800 -0.046 0.000 2.163 130 Q HA -0.039 4.301 4.340 -0.000 0.000 0.198 130 Q C 2.134 178.103 176.000 -0.053 0.000 0.954 130 Q CA 0.652 56.421 55.803 -0.057 0.000 0.851 130 Q CB -0.336 28.353 28.738 -0.081 0.000 0.928 130 Q HN 0.278 nan 8.270 nan 0.000 0.459 131 L N 1.257 122.448 121.223 -0.053 0.000 2.010 131 L HA -0.190 4.149 4.340 -0.000 0.000 0.219 131 L C 2.279 179.146 176.870 -0.005 0.000 1.077 131 L CA 1.765 56.588 54.840 -0.028 0.000 0.773 131 L CB -0.880 41.181 42.059 0.003 0.000 0.892 131 L HN 0.378 nan 8.230 nan 0.000 0.436 132 T N -1.398 113.155 114.554 -0.002 0.000 4.210 132 T HA 0.008 4.358 4.350 -0.000 0.000 0.247 132 T C 0.962 175.659 174.700 -0.004 0.000 0.883 132 T CA 0.692 62.793 62.100 0.002 0.000 0.927 132 T CB -0.492 68.378 68.868 0.004 0.000 1.271 132 T HN 0.539 nan 8.240 nan 0.000 0.692 133 S N -1.428 114.268 115.700 -0.007 0.000 2.702 133 S HA 0.432 4.901 4.470 -0.000 0.000 0.257 133 S C 1.473 176.068 174.600 -0.008 0.000 0.981 133 S CA 0.423 58.617 58.200 -0.010 0.000 1.414 133 S CB -0.010 63.178 63.200 -0.019 0.000 1.239 133 S HN 0.971 nan 8.310 nan 0.000 0.676 134 G N 0.932 109.731 108.800 -0.002 0.000 2.397 134 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.211 134 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.211 134 G C 0.677 175.577 174.900 -0.001 0.000 1.077 134 G CA -0.022 45.080 45.100 0.004 0.000 0.649 134 G HN 1.402 nan 8.290 nan 0.000 0.511 135 G N 0.180 108.966 108.800 -0.024 0.000 2.537 135 G HA2 0.748 4.708 3.960 -0.000 0.000 0.273 135 G HA3 0.748 4.708 3.960 -0.000 0.000 0.273 135 G C -0.149 174.693 174.900 -0.095 0.000 1.189 135 G CA 0.539 45.609 45.100 -0.051 0.000 0.881 135 G HN 1.790 nan 8.290 nan 0.000 0.535 136 A N 0.217 122.944 122.820 -0.154 0.000 2.466 136 A HA 0.655 4.975 4.320 -0.000 0.000 0.284 136 A C -0.483 176.904 177.584 -0.328 0.000 1.049 136 A CA -0.437 51.408 52.037 -0.320 0.000 0.760 136 A CB 1.422 20.139 19.000 -0.472 0.000 1.274 136 A HN 0.753 nan 8.150 nan 0.000 0.412 137 S N 1.243 116.743 115.700 -0.333 0.000 2.640 137 S HA 0.527 4.997 4.470 -0.000 0.000 0.320 137 S C -0.395 174.015 174.600 -0.317 0.000 1.097 137 S CA -0.413 57.612 58.200 -0.291 0.000 1.092 137 S CB 1.216 64.294 63.200 -0.203 0.000 0.988 137 S HN 0.794 nan 8.310 nan 0.000 0.470 138 V N 4.043 123.748 119.914 -0.348 0.000 2.333 138 V HA 0.458 4.578 4.120 -0.000 0.000 0.274 138 V C 0.140 176.142 176.094 -0.154 0.000 1.028 138 V CA -0.720 61.427 62.300 -0.255 0.000 0.851 138 V CB 1.095 32.786 31.823 -0.221 0.000 1.000 138 V HN 0.582 nan 8.190 nan 0.000 0.456 139 V N 5.888 125.755 119.914 -0.079 0.000 2.435 139 V HA 0.591 4.711 4.120 -0.000 0.000 0.290 139 V C -0.379 175.671 176.094 -0.074 0.000 1.030 139 V CA -0.227 61.995 62.300 -0.129 0.000 0.881 139 V CB 1.548 33.148 31.823 -0.372 0.000 0.983 139 V HN 1.055 nan 8.190 nan 0.000 0.445 140 c N 7.611 126.192 118.600 -0.032 0.000 2.340 140 c HA 0.725 5.294 4.570 -0.000 0.000 0.323 140 c C -0.663 173.349 174.090 -0.131 0.000 1.260 140 c CA -0.865 55.425 56.329 -0.064 0.000 1.464 140 c CB -0.098 42.374 42.510 -0.063 0.000 2.156 140 c HN 0.794 nan 8.230 nan 0.000 0.476 141 F N 5.654 125.683 119.950 0.130 0.000 2.469 141 F HA 0.701 5.228 4.527 -0.000 0.000 0.332 141 F C -0.181 175.638 175.800 0.032 0.000 1.103 141 F CA -0.891 57.161 58.000 0.086 0.000 0.979 141 F CB 1.218 40.298 39.000 0.134 0.000 1.137 141 F HN 0.197 nan 8.300 nan 0.000 0.463 142 L N 3.648 124.996 121.223 0.207 0.000 2.342 142 L HA 0.444 4.784 4.340 -0.000 0.000 0.276 142 L C -1.174 175.848 176.870 0.252 0.000 0.997 142 L CA -0.442 54.459 54.840 0.102 0.000 0.838 142 L CB 1.273 43.261 42.059 -0.119 0.000 1.224 142 L HN 0.536 nan 8.230 nan 0.000 0.416 143 N N 2.882 121.719 118.700 0.228 0.000 2.269 143 N HA 0.527 5.267 4.740 -0.000 0.000 0.304 143 N C -0.907 174.747 175.510 0.239 0.000 1.072 143 N CA -0.981 52.203 53.050 0.224 0.000 0.802 143 N CB 1.206 39.761 38.487 0.114 0.000 1.348 143 N HN 0.447 nan 8.380 nan 0.000 0.484 144 N N 0.434 119.250 118.700 0.192 0.000 2.726 144 N HA -0.176 4.564 4.740 -0.000 0.000 0.253 144 N C -1.306 174.333 175.510 0.213 0.000 1.059 144 N CA 0.634 53.761 53.050 0.128 0.000 0.701 144 N CB -1.491 37.049 38.487 0.088 0.000 0.899 144 N HN 0.545 nan 8.380 nan 0.000 0.548 145 F N -1.412 118.601 119.950 0.106 0.000 2.594 145 F HA 0.851 5.377 4.527 -0.000 0.000 0.335 145 F C -0.378 175.601 175.800 0.298 0.000 1.058 145 F CA -1.313 56.733 58.000 0.077 0.000 0.981 145 F CB 1.294 40.159 39.000 -0.224 0.000 1.289 145 F HN 0.027 nan 8.300 nan 0.000 0.490 146 Y N 1.850 122.374 120.300 0.374 0.000 2.424 146 Y HA 0.412 4.962 4.550 -0.000 0.000 0.323 146 Y C -2.915 173.293 175.900 0.512 0.000 1.174 146 Y CA -2.100 56.223 58.100 0.371 0.000 1.060 146 Y CB 2.235 40.824 38.460 0.216 0.000 1.314 146 Y HN 0.507 nan 8.280 nan 0.000 0.439 147 P HA 0.137 nan 4.420 nan 0.000 0.277 147 P C -0.289 177.019 177.300 0.014 0.000 1.276 147 P CA -0.098 62.579 63.100 -0.705 0.000 0.788 147 P CB 1.248 32.644 31.700 -0.507 0.000 1.114 148 K N -0.252 119.961 120.400 -0.312 0.000 2.057 148 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 148 K C -0.126 176.626 176.600 0.253 0.000 1.049 148 K CA 1.241 57.374 56.287 -0.257 0.000 0.931 148 K CB -1.258 30.562 32.500 -1.134 0.000 0.714 148 K HN 0.259 nan 8.250 nan 0.000 0.440 149 D N 1.420 121.850 120.400 0.051 0.000 2.554 149 D HA 0.077 4.717 4.640 -0.000 0.000 0.251 149 D C -0.647 175.852 176.300 0.331 0.000 1.213 149 D CA 0.832 54.897 54.000 0.107 0.000 0.900 149 D CB 0.308 41.100 40.800 -0.012 0.000 1.135 149 D HN 0.342 nan 8.370 nan 0.000 0.522 150 I N 2.104 122.892 120.570 0.363 0.000 2.651 150 I HA 0.144 4.314 4.170 -0.000 0.000 0.287 150 I C -1.647 174.581 176.117 0.185 0.000 1.244 150 I CA -0.893 60.551 61.300 0.240 0.000 1.061 150 I CB 1.030 38.949 38.000 -0.135 0.000 1.286 150 I HN 0.279 nan 8.210 nan 0.000 0.434 151 N N 7.405 126.165 118.700 0.100 0.000 2.498 151 N HA 0.599 5.339 4.740 -0.000 0.000 0.287 151 N C -1.203 174.296 175.510 -0.018 0.000 1.097 151 N CA -0.607 52.488 53.050 0.075 0.000 0.973 151 N CB 2.020 40.547 38.487 0.067 0.000 1.153 151 N HN 0.184 nan 8.380 nan 0.000 0.472 152 V N 0.748 120.643 119.914 -0.033 0.000 2.487 152 V HA 0.427 4.547 4.120 -0.000 0.000 0.298 152 V C -0.282 175.758 176.094 -0.090 0.000 1.028 152 V CA -0.813 61.412 62.300 -0.126 0.000 0.860 152 V CB 1.407 33.121 31.823 -0.181 0.000 0.991 152 V HN 0.542 nan 8.190 nan 0.000 0.427 153 K N 2.867 123.185 120.400 -0.137 0.000 2.221 153 K HA 0.474 4.794 4.320 -0.000 0.000 0.258 153 K C -1.445 175.079 176.600 -0.126 0.000 0.944 153 K CA -0.472 55.781 56.287 -0.057 0.000 0.823 153 K CB 1.964 34.451 32.500 -0.021 0.000 1.113 153 K HN 0.724 nan 8.250 nan 0.000 0.431 154 W N 3.484 124.783 121.300 -0.001 0.000 2.322 154 W HA 0.327 4.986 4.660 -0.000 0.000 0.321 154 W C 0.113 176.625 176.519 -0.012 0.000 0.991 154 W CA -0.556 56.794 57.345 0.008 0.000 1.448 154 W CB 1.027 30.500 29.460 0.022 0.000 1.239 154 W HN 0.155 nan 8.180 nan 0.000 0.399 155 K N 5.010 125.535 120.400 0.208 0.000 2.296 155 K HA 0.222 4.542 4.320 -0.000 0.000 0.257 155 K C 1.022 177.655 176.600 0.056 0.000 1.088 155 K CA -0.388 55.947 56.287 0.080 0.000 0.980 155 K CB 0.983 33.491 32.500 0.013 0.000 1.430 155 K HN 0.502 nan 8.250 nan 0.000 0.441 156 I N 1.103 121.674 120.570 0.002 0.000 2.064 156 I HA -0.428 3.742 4.170 -0.000 0.000 0.234 156 I C 1.582 177.395 176.117 -0.506 0.000 1.019 156 I CA 1.818 62.991 61.300 -0.212 0.000 1.301 156 I CB -0.041 37.746 38.000 -0.354 0.000 1.017 156 I HN 0.638 nan 8.210 nan 0.000 0.392 157 D N -1.184 118.941 120.400 -0.460 0.000 3.203 157 D HA 0.121 4.761 4.640 -0.000 0.000 0.249 157 D C 1.606 177.804 176.300 -0.170 0.000 1.522 157 D CA 0.829 54.614 54.000 -0.359 0.000 1.248 157 D CB -0.575 40.072 40.800 -0.255 0.000 1.126 157 D HN 0.167 nan 8.370 nan 0.000 0.326 158 G N -0.391 108.347 108.800 -0.103 0.000 2.662 158 G HA2 0.166 4.126 3.960 -0.000 0.000 0.215 158 G HA3 0.166 4.126 3.960 -0.000 0.000 0.215 158 G C 0.153 175.016 174.900 -0.061 0.000 1.310 158 G CA 0.616 45.681 45.100 -0.058 0.000 0.849 158 G HN 0.314 nan 8.290 nan 0.000 0.568 159 S N -0.428 115.242 115.700 -0.051 0.000 2.546 159 S HA 0.621 5.091 4.470 -0.000 0.000 0.272 159 S C -1.065 173.515 174.600 -0.034 0.000 1.140 159 S CA -0.641 57.538 58.200 -0.035 0.000 0.920 159 S CB 2.587 65.774 63.200 -0.021 0.000 1.083 159 S HN 0.491 nan 8.310 nan 0.000 0.476 160 E N 1.085 121.274 120.200 -0.019 0.000 2.269 160 E HA 0.650 5.000 4.350 -0.000 0.000 0.243 160 E C -1.253 175.368 176.600 0.035 0.000 1.114 160 E CA -0.877 55.517 56.400 -0.010 0.000 0.896 160 E CB 1.634 31.302 29.700 -0.052 0.000 1.811 160 E HN 0.574 nan 8.360 nan 0.000 0.472 161 R N -0.591 119.941 120.500 0.053 0.000 3.452 161 R HA 0.269 4.609 4.340 -0.000 0.000 0.279 161 R C -1.422 174.916 176.300 0.064 0.000 0.955 161 R CA -0.425 55.731 56.100 0.092 0.000 0.835 161 R CB 0.739 31.087 30.300 0.080 0.000 1.357 161 R HN 0.552 nan 8.270 nan 0.000 0.536 162 Q N -0.524 119.319 119.800 0.072 0.000 3.041 162 Q HA 0.315 4.655 4.340 -0.000 0.000 0.331 162 Q C -1.183 174.840 176.000 0.038 0.000 0.822 162 Q CA -0.651 55.176 55.803 0.040 0.000 0.881 162 Q CB 0.577 29.325 28.738 0.016 0.000 1.442 162 Q HN 0.521 nan 8.270 nan 0.000 0.483 163 N N -0.739 117.975 118.700 0.023 0.000 2.270 163 N HA 0.218 4.958 4.740 -0.000 0.000 0.198 163 N C 0.144 175.655 175.510 0.002 0.000 1.117 163 N CA 0.883 53.945 53.050 0.020 0.000 0.845 163 N CB 0.974 39.473 38.487 0.021 0.000 0.980 163 N HN 0.530 nan 8.380 nan 0.000 0.486 164 G N -0.231 108.558 108.800 -0.017 0.000 3.609 164 G HA2 0.296 4.256 3.960 -0.000 0.000 0.280 164 G HA3 0.296 4.256 3.960 -0.000 0.000 0.280 164 G C -0.298 174.544 174.900 -0.096 0.000 1.155 164 G CA -0.039 45.030 45.100 -0.051 0.000 0.876 164 G HN -0.004 nan 8.290 nan 0.000 0.535 165 V N 0.878 120.759 119.914 -0.055 0.000 2.531 165 V HA 0.503 4.623 4.120 -0.000 0.000 0.301 165 V C -0.623 175.477 176.094 0.011 0.000 1.034 165 V CA -0.768 61.498 62.300 -0.056 0.000 0.865 165 V CB 1.931 33.767 31.823 0.021 0.000 0.995 165 V HN 0.118 nan 8.190 nan 0.000 0.424 166 L N 4.772 125.997 121.223 0.003 0.000 2.325 166 L HA 0.645 4.985 4.340 -0.000 0.000 0.278 166 L C -0.233 176.668 176.870 0.051 0.000 1.023 166 L CA -0.042 54.817 54.840 0.033 0.000 0.811 166 L CB 1.740 43.806 42.059 0.012 0.000 1.249 166 L HN 0.565 nan 8.230 nan 0.000 0.431 167 N N 0.570 119.307 118.700 0.062 0.000 2.249 167 N HA 0.614 5.354 4.740 -0.000 0.000 0.296 167 N C -1.497 174.035 175.510 0.036 0.000 1.051 167 N CA -0.533 52.513 53.050 -0.006 0.000 0.815 167 N CB 2.323 40.797 38.487 -0.022 0.000 1.487 167 N HN 0.357 nan 8.380 nan 0.000 0.475 168 S N 1.077 116.736 115.700 -0.068 0.000 2.736 168 S HA 0.401 4.870 4.470 -0.000 0.000 0.285 168 S C -1.196 173.425 174.600 0.035 0.000 1.163 168 S CA -0.687 57.560 58.200 0.079 0.000 1.025 168 S CB 0.785 64.041 63.200 0.094 0.000 1.030 168 S HN 0.336 nan 8.310 nan 0.000 0.486 169 W N 2.067 123.446 121.300 0.132 0.000 2.316 169 W HA 0.288 4.948 4.660 -0.000 0.000 0.321 169 W C 0.972 177.581 176.519 0.149 0.000 1.203 169 W CA -0.469 56.970 57.345 0.156 0.000 1.214 169 W CB 1.469 30.994 29.460 0.109 0.000 1.169 169 W HN 0.412 nan 8.180 nan 0.000 0.561 170 T N 1.977 116.749 114.554 0.363 0.000 2.770 170 T HA 0.053 4.403 4.350 -0.000 0.000 0.281 170 T C 0.211 175.079 174.700 0.280 0.000 0.981 170 T CA -0.315 61.925 62.100 0.233 0.000 0.955 170 T CB 0.583 69.534 68.868 0.138 0.000 1.060 170 T HN 0.257 nan 8.240 nan 0.000 0.531 171 D N 0.580 121.073 120.400 0.155 0.000 2.433 171 D HA 0.141 4.781 4.640 -0.000 0.000 0.255 171 D C 0.008 176.290 176.300 -0.031 0.000 1.226 171 D CA -0.166 53.908 54.000 0.124 0.000 1.015 171 D CB 0.693 41.533 40.800 0.065 0.000 1.091 171 D HN 0.451 nan 8.370 nan 0.000 0.527 172 Q N 1.030 120.745 119.800 -0.142 0.000 2.313 172 Q HA 0.003 4.343 4.340 -0.000 0.000 0.266 172 Q C -0.500 175.339 176.000 -0.268 0.000 0.989 172 Q CA -0.436 55.061 55.803 -0.510 0.000 0.890 172 Q CB 0.774 29.295 28.738 -0.360 0.000 1.200 172 Q HN 0.227 nan 8.270 nan 0.000 0.396 173 D N 2.022 122.247 120.400 -0.292 0.000 2.450 173 D HA -0.068 4.572 4.640 -0.000 0.000 0.247 173 D C 0.285 176.519 176.300 -0.110 0.000 1.162 173 D CA 0.272 54.179 54.000 -0.154 0.000 0.879 173 D CB 0.948 41.666 40.800 -0.136 0.000 1.163 173 D HN 0.629 nan 8.370 nan 0.000 0.472 174 S N 3.246 118.907 115.700 -0.065 0.000 2.786 174 S HA 0.039 4.509 4.470 -0.000 0.000 0.223 174 S C 0.878 175.459 174.600 -0.031 0.000 0.956 174 S CA 0.186 58.364 58.200 -0.036 0.000 0.961 174 S CB 0.166 63.358 63.200 -0.014 0.000 0.784 174 S HN 0.418 nan 8.310 nan 0.000 0.519 175 K N 0.812 121.184 120.400 -0.046 0.000 2.585 175 K HA 0.127 4.447 4.320 -0.000 0.000 0.198 175 K C 0.291 176.862 176.600 -0.049 0.000 1.403 175 K CA 0.953 57.217 56.287 -0.037 0.000 1.021 175 K CB 0.053 32.535 32.500 -0.030 0.000 1.558 175 K HN 0.505 nan 8.250 nan 0.000 0.524 176 D N 0.491 120.851 120.400 -0.066 0.000 2.469 176 D HA 0.067 4.707 4.640 -0.000 0.000 0.213 176 D C -0.171 176.062 176.300 -0.112 0.000 1.135 176 D CA 0.139 54.095 54.000 -0.074 0.000 0.834 176 D CB 0.514 41.283 40.800 -0.052 0.000 1.009 176 D HN -0.101 nan 8.370 nan 0.000 0.507 177 S N 0.310 115.929 115.700 -0.136 0.000 3.477 177 S HA -0.182 4.288 4.470 -0.000 0.000 0.357 177 S C 0.514 174.986 174.600 -0.213 0.000 1.083 177 S CA 1.143 59.232 58.200 -0.184 0.000 1.042 177 S CB -2.694 60.410 63.200 -0.160 0.000 0.911 177 S HN 0.666 nan 8.310 nan 0.000 0.490 178 T N -1.083 113.346 114.554 -0.208 0.000 2.943 178 T HA 0.744 5.094 4.350 -0.000 0.000 0.284 178 T C -0.113 174.359 174.700 -0.380 0.000 1.015 178 T CA -0.755 61.261 62.100 -0.141 0.000 1.042 178 T CB 1.035 69.878 68.868 -0.043 0.000 1.055 178 T HN 0.196 nan 8.240 nan 0.000 0.500 179 Y N -0.305 119.822 120.300 -0.287 0.000 2.596 179 Y HA 0.705 5.255 4.550 -0.000 0.000 0.326 179 Y C 0.883 176.523 175.900 -0.433 0.000 1.167 179 Y CA -0.787 57.066 58.100 -0.411 0.000 1.246 179 Y CB 2.013 40.109 38.460 -0.607 0.000 1.347 179 Y HN 0.730 nan 8.280 nan 0.000 0.515 180 S N 1.056 116.758 115.700 0.004 0.000 2.537 180 S HA 0.741 5.211 4.470 -0.000 0.000 0.270 180 S C -1.426 173.318 174.600 0.241 0.000 1.142 180 S CA -0.805 57.505 58.200 0.183 0.000 0.870 180 S CB 1.242 64.501 63.200 0.098 0.000 1.112 180 S HN 0.620 nan 8.310 nan 0.000 0.466 181 M N 2.085 121.827 119.600 0.236 0.000 2.578 181 M HA 0.770 5.250 4.480 -0.000 0.000 0.276 181 M C -1.560 174.774 176.300 0.057 0.000 1.245 181 M CA -0.370 54.909 55.300 -0.034 0.000 0.871 181 M CB 2.072 34.394 32.600 -0.463 0.000 1.722 181 M HN 0.563 nan 8.290 nan 0.000 0.473 182 S N 1.499 117.207 115.700 0.013 0.000 2.548 182 S HA 0.817 5.287 4.470 -0.000 0.000 0.286 182 S C -1.272 173.320 174.600 -0.013 0.000 1.098 182 S CA -0.476 57.803 58.200 0.133 0.000 0.930 182 S CB 2.023 65.424 63.200 0.336 0.000 1.070 182 S HN 0.962 nan 8.310 nan 0.000 0.480 183 S N 1.795 117.514 115.700 0.031 0.000 2.647 183 S HA 0.690 5.160 4.470 -0.000 0.000 0.300 183 S C -1.201 173.539 174.600 0.235 0.000 1.129 183 S CA -0.444 57.842 58.200 0.143 0.000 1.029 183 S CB 1.063 64.400 63.200 0.228 0.000 1.007 183 S HN 0.854 nan 8.310 nan 0.000 0.484 184 T N 5.745 120.360 114.554 0.102 0.000 2.815 184 T HA 0.390 4.739 4.350 -0.000 0.000 0.289 184 T C -0.838 173.733 174.700 -0.214 0.000 1.000 184 T CA -0.576 61.490 62.100 -0.056 0.000 0.958 184 T CB 1.043 69.869 68.868 -0.070 0.000 0.944 184 T HN 0.622 nan 8.240 nan 0.000 0.442 185 L N 4.081 124.988 121.223 -0.528 0.000 2.265 185 L HA 0.601 4.941 4.340 -0.000 0.000 0.289 185 L C -0.536 176.068 176.870 -0.444 0.000 1.033 185 L CA -0.149 54.273 54.840 -0.697 0.000 0.814 185 L CB 1.090 42.252 42.059 -1.496 0.000 1.203 185 L HN 0.686 nan 8.230 nan 0.000 0.423 186 T N 5.980 120.370 114.554 -0.274 0.000 2.833 186 T HA 0.572 4.922 4.350 -0.000 0.000 0.297 186 T C -0.189 174.434 174.700 -0.130 0.000 1.015 186 T CA -0.523 61.459 62.100 -0.197 0.000 0.963 186 T CB 0.347 69.126 68.868 -0.148 0.000 0.955 186 T HN 0.502 nan 8.240 nan 0.000 0.449 187 L N 3.233 124.394 121.223 -0.103 0.000 2.558 187 L HA 0.904 5.244 4.340 -0.000 0.000 0.260 187 L C 0.750 177.620 176.870 0.001 0.000 1.130 187 L CA -1.051 53.778 54.840 -0.019 0.000 1.049 187 L CB -0.461 41.630 42.059 0.053 0.000 1.758 187 L HN 0.544 nan 8.230 nan 0.000 0.555 188 T N -3.301 111.288 114.554 0.058 0.000 2.925 188 T HA 0.326 4.676 4.350 -0.000 0.000 0.285 188 T C 0.797 175.570 174.700 0.122 0.000 1.021 188 T CA -0.341 61.794 62.100 0.059 0.000 1.042 188 T CB 1.323 70.221 68.868 0.050 0.000 1.037 188 T HN 0.846 nan 8.240 nan 0.000 0.481 189 K N 1.267 121.725 120.400 0.096 0.000 2.034 189 K HA -0.240 4.080 4.320 -0.000 0.000 0.214 189 K C 1.064 177.765 176.600 0.169 0.000 1.051 189 K CA 2.438 58.812 56.287 0.146 0.000 0.931 189 K CB -0.562 31.990 32.500 0.086 0.000 0.715 189 K HN 0.714 nan 8.250 nan 0.000 0.446 190 D N 0.710 121.173 120.400 0.103 0.000 2.088 190 D HA -0.203 4.437 4.640 -0.000 0.000 0.191 190 D C 1.940 178.296 176.300 0.094 0.000 0.992 190 D CA 1.435 55.479 54.000 0.074 0.000 0.831 190 D CB -0.593 40.235 40.800 0.047 0.000 0.973 190 D HN 0.450 nan 8.370 nan 0.000 0.447 191 E N -0.258 120.012 120.200 0.117 0.000 2.068 191 E HA -0.285 4.064 4.350 -0.000 0.000 0.207 191 E C 2.232 178.988 176.600 0.260 0.000 1.032 191 E CA 1.477 57.973 56.400 0.160 0.000 0.839 191 E CB -0.388 29.403 29.700 0.151 0.000 0.758 191 E HN 0.429 nan 8.360 nan 0.000 0.457 192 Y N 1.168 121.561 120.300 0.156 0.000 2.053 192 Y HA -0.251 4.299 4.550 -0.000 0.000 0.277 192 Y C 1.845 177.904 175.900 0.264 0.000 1.159 192 Y CA 2.127 60.354 58.100 0.211 0.000 1.125 192 Y CB -0.110 38.373 38.460 0.038 0.000 0.969 192 Y HN 0.076 nan 8.280 nan 0.000 0.492 193 E N 0.074 120.247 120.200 -0.045 0.000 2.533 193 E HA -0.175 4.175 4.350 -0.000 0.000 0.203 193 E C 1.743 178.275 176.600 -0.114 0.000 1.101 193 E CA 0.220 56.530 56.400 -0.151 0.000 0.894 193 E CB 0.041 29.733 29.700 -0.014 0.000 0.843 193 E HN 0.493 nan 8.360 nan 0.000 0.552 194 R N -0.471 119.974 120.500 -0.091 0.000 2.048 194 R HA 0.072 4.412 4.340 -0.000 0.000 0.221 194 R C 1.321 177.430 176.300 -0.318 0.000 1.174 194 R CA 0.809 56.763 56.100 -0.245 0.000 0.971 194 R CB -0.005 30.046 30.300 -0.416 0.000 0.863 194 R HN 0.215 nan 8.270 nan 0.000 0.439 195 H N -0.877 118.127 119.070 -0.110 0.000 2.344 195 H HA 0.147 4.702 4.556 -0.000 0.000 0.333 195 H C 0.205 175.420 175.328 -0.188 0.000 1.607 195 H CA 0.845 56.778 56.048 -0.191 0.000 1.455 195 H CB 0.548 30.108 29.762 -0.336 0.000 1.716 195 H HN 0.335 nan 8.280 nan 0.000 0.646 196 N N -1.705 116.925 118.700 -0.116 0.000 1.850 196 N HA -0.086 4.654 4.740 -0.000 0.000 0.230 196 N C -0.964 174.430 175.510 -0.194 0.000 1.419 196 N CA 0.020 53.021 53.050 -0.082 0.000 0.762 196 N CB 0.312 38.753 38.487 -0.076 0.000 1.047 196 N HN 0.331 nan 8.380 nan 0.000 0.503 197 S N 0.213 115.727 115.700 -0.310 0.000 2.461 197 S HA 0.437 4.906 4.470 -0.000 0.000 0.322 197 S C -1.220 173.123 174.600 -0.428 0.000 1.063 197 S CA -0.593 57.421 58.200 -0.310 0.000 1.120 197 S CB -0.170 62.916 63.200 -0.191 0.000 0.968 197 S HN 0.245 nan 8.310 nan 0.000 0.467 198 Y N 2.220 122.244 120.300 -0.459 0.000 2.341 198 Y HA 0.595 5.144 4.550 -0.000 0.000 0.337 198 Y C 0.987 176.954 175.900 0.113 0.000 1.014 198 Y CA -0.438 57.610 58.100 -0.087 0.000 1.111 198 Y CB 2.256 40.788 38.460 0.121 0.000 1.194 198 Y HN 0.827 nan 8.280 nan 0.000 0.462 199 T N -0.591 114.141 114.554 0.296 0.000 2.906 199 T HA 0.577 4.927 4.350 -0.000 0.000 0.295 199 T C -1.279 173.336 174.700 -0.141 0.000 1.061 199 T CA -0.880 61.284 62.100 0.108 0.000 1.000 199 T CB 1.451 70.321 68.868 0.003 0.000 1.103 199 T HN 0.767 nan 8.240 nan 0.000 0.486 200 c N 3.263 121.665 118.600 -0.329 0.000 2.431 200 c HA 0.809 5.379 4.570 -0.000 0.000 0.321 200 c C -1.237 172.629 174.090 -0.373 0.000 1.202 200 c CA -0.292 55.625 56.329 -0.687 0.000 1.398 200 c CB -0.144 41.835 42.510 -0.884 0.000 2.047 200 c HN 1.136 nan 8.230 nan 0.000 0.465 201 E N 4.826 124.816 120.200 -0.351 0.000 2.281 201 E HA 0.654 5.003 4.350 -0.000 0.000 0.266 201 E C -0.788 175.694 176.600 -0.197 0.000 0.893 201 E CA -0.511 55.761 56.400 -0.212 0.000 0.798 201 E CB 1.454 31.071 29.700 -0.139 0.000 1.245 201 E HN 0.838 nan 8.360 nan 0.000 0.410 202 A N 2.514 125.228 122.820 -0.176 0.000 2.304 202 A HA 0.605 4.925 4.320 -0.000 0.000 0.301 202 A C -0.167 177.366 177.584 -0.085 0.000 1.132 202 A CA -0.581 51.362 52.037 -0.157 0.000 0.819 202 A CB 1.436 20.306 19.000 -0.217 0.000 1.094 202 A HN 0.526 nan 8.150 nan 0.000 0.492 203 T N 2.336 116.861 114.554 -0.049 0.000 3.060 203 T HA 0.309 4.659 4.350 -0.000 0.000 0.367 203 T C -0.833 173.896 174.700 0.048 0.000 1.229 203 T CA -0.051 62.046 62.100 -0.005 0.000 1.104 203 T CB -0.560 68.301 68.868 -0.011 0.000 1.083 203 T HN 0.663 nan 8.240 nan 0.000 0.524 204 H N 2.727 121.760 119.070 -0.063 0.000 2.469 204 H HA 0.302 4.858 4.556 -0.000 0.000 0.342 204 H C 1.198 176.525 175.328 -0.002 0.000 1.115 204 H CA -0.615 55.409 56.048 -0.039 0.000 1.204 204 H CB 1.584 31.306 29.762 -0.067 0.000 1.492 204 H HN 0.494 nan 8.280 nan 0.000 0.499 205 K N 2.497 122.608 120.400 -0.481 0.000 2.144 205 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 205 K C 1.169 177.668 176.600 -0.168 0.000 1.047 205 K CA 2.378 58.478 56.287 -0.311 0.000 0.927 205 K CB -0.165 32.117 32.500 -0.363 0.000 0.716 205 K HN 0.758 nan 8.250 nan 0.000 0.454 206 T N -0.146 114.321 114.554 -0.146 0.000 2.469 206 T HA -0.212 4.137 4.350 -0.000 0.000 0.254 206 T C 1.396 176.129 174.700 0.056 0.000 1.214 206 T CA 1.701 63.853 62.100 0.086 0.000 1.202 206 T CB -0.827 68.241 68.868 0.333 0.000 0.864 206 T HN 0.442 nan 8.240 nan 0.000 0.408 207 S N 0.971 116.711 115.700 0.066 0.000 2.687 207 S HA 0.510 4.979 4.470 -0.000 0.000 0.283 207 S C 1.336 175.945 174.600 0.016 0.000 1.170 207 S CA -0.337 57.886 58.200 0.039 0.000 1.008 207 S CB 1.571 64.796 63.200 0.041 0.000 1.026 207 S HN 0.653 nan 8.310 nan 0.000 0.541 208 T N -0.959 113.600 114.554 0.009 0.000 2.901 208 T HA 0.083 4.433 4.350 -0.000 0.000 0.252 208 T C 0.743 175.441 174.700 -0.003 0.000 1.035 208 T CA 0.285 62.385 62.100 -0.000 0.000 1.142 208 T CB -0.763 68.105 68.868 -0.000 0.000 0.869 208 T HN 0.589 nan 8.240 nan 0.000 0.442 209 S N 3.802 119.501 115.700 -0.001 0.000 2.510 209 S HA 0.374 4.844 4.470 -0.000 0.000 0.279 209 S C -2.597 171.997 174.600 -0.010 0.000 1.284 209 S CA -1.172 57.025 58.200 -0.006 0.000 1.059 209 S CB 0.281 63.477 63.200 -0.005 0.000 0.901 209 S HN 0.259 nan 8.310 nan 0.000 0.491 210 P HA 0.157 nan 4.420 nan 0.000 0.264 210 P C -0.366 176.911 177.300 -0.038 0.000 1.193 210 P CA -0.196 62.886 63.100 -0.031 0.000 0.763 210 P CB 0.316 31.994 31.700 -0.037 0.000 0.810 211 I N 4.068 124.610 120.570 -0.048 0.000 2.352 211 I HA 0.135 4.304 4.170 -0.000 0.000 0.290 211 I C -0.635 175.433 176.117 -0.083 0.000 1.036 211 I CA -0.379 60.889 61.300 -0.054 0.000 1.336 211 I CB 0.616 38.590 38.000 -0.044 0.000 1.407 211 I HN -0.017 nan 8.210 nan 0.000 0.497 212 V N 7.853 127.724 119.914 -0.072 0.000 2.250 212 V HA 0.289 4.409 4.120 -0.000 0.000 0.268 212 V C 0.039 176.088 176.094 -0.074 0.000 1.043 212 V CA -0.771 61.478 62.300 -0.086 0.000 0.814 212 V CB 0.690 32.474 31.823 -0.064 0.000 1.072 212 V HN 0.621 nan 8.190 nan 0.000 0.451 213 K N 2.776 123.119 120.400 -0.095 0.000 2.218 213 K HA 0.596 4.916 4.320 -0.000 0.000 0.276 213 K C 0.255 176.834 176.600 -0.034 0.000 1.022 213 K CA 0.165 56.414 56.287 -0.064 0.000 0.946 213 K CB 1.054 33.507 32.500 -0.079 0.000 1.000 213 K HN 0.785 nan 8.250 nan 0.000 0.468 214 S N 3.412 119.132 115.700 0.033 0.000 2.671 214 S HA 0.796 5.266 4.470 -0.000 0.000 0.277 214 S C -1.558 173.188 174.600 0.242 0.000 1.165 214 S CA -0.864 57.407 58.200 0.118 0.000 0.822 214 S CB 0.777 64.006 63.200 0.049 0.000 1.150 214 S HN 0.624 nan 8.310 nan 0.000 0.479 215 F N 0.784 120.781 119.950 0.080 0.000 2.690 215 F HA 0.720 5.247 4.527 -0.000 0.000 0.311 215 F C -2.188 173.708 175.800 0.160 0.000 1.111 215 F CA -0.863 57.196 58.000 0.099 0.000 1.003 215 F CB 0.799 39.857 39.000 0.098 0.000 1.283 215 F HN 0.713 nan 8.300 nan 0.000 0.442 216 N N 3.322 121.939 118.700 -0.138 0.000 2.296 216 N HA 0.866 5.605 4.740 -0.000 0.000 0.294 216 N C -1.549 173.945 175.510 -0.027 0.000 1.033 216 N CA -0.833 52.082 53.050 -0.225 0.000 0.839 216 N CB 2.183 40.606 38.487 -0.107 0.000 1.395 216 N HN 1.081 nan 8.380 nan 0.000 0.479 217 R N -0.176 120.301 120.500 -0.040 0.000 3.529 217 R HA 0.272 4.612 4.340 -0.000 0.000 0.278 217 R C -1.292 175.078 176.300 0.117 0.000 0.963 217 R CA -0.775 55.396 56.100 0.118 0.000 0.863 217 R CB -0.461 29.995 30.300 0.261 0.000 1.335 217 R HN 0.636 nan 8.270 nan 0.000 0.543 218 N N -1.073 117.677 118.700 0.083 0.000 2.471 218 N HA -0.130 4.610 4.740 -0.000 0.000 0.314 218 N C 0.228 175.728 175.510 -0.017 0.000 1.360 218 N CA 0.966 53.983 53.050 -0.055 0.000 2.597 218 N CB -0.401 37.887 38.487 -0.331 0.000 1.947 218 N HN 0.565 nan 8.380 nan 0.000 1.154 219 E N 1.396 121.592 120.200 -0.007 0.000 2.033 219 E HA -0.068 4.282 4.350 -0.000 0.000 0.199 219 E C 1.085 177.704 176.600 0.033 0.000 1.011 219 E CA 1.625 58.025 56.400 0.001 0.000 0.815 219 E CB -0.891 28.811 29.700 0.002 0.000 0.755 219 E HN 0.678 nan 8.360 nan 0.000 0.451 220 C N 0.000 119.332 119.300 0.053 0.000 2.653 220 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 220 C CA 0.000 59.059 59.018 0.067 0.000 1.963 220 C CB 0.000 27.782 27.740 0.071 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568