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 2vae_1_D DATA FIRST_RESID 7 DATA SEQUENCE VIKEFMRFKV RMEGSVNGHE FEIEGEGEGR PYEGTQTAKL KVTKGGPLPF DATA SEQUENCE AWDILSPQFX XXSKVYVKHP ADIPDYKKLS FPEGFKWERV MNFEDGGVVT DATA SEQUENCE VTQDSSLQDG CFIYKVKFIG VNFPSDGPVM QKKTMGWEPS TERLYPRDGV DATA SEQUENCE LKGEIHKALK LKDGGHYLVE FKSIYMAKKP VQLPGYYYVD SKLDITSHNE DATA SEQUENCE DYTIVEQYER AEGRHHLFL 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.080 176.094 -0.023 0.000 1.182 7 V CA 0.000 62.314 62.300 0.023 0.000 1.235 7 V CB 0.000 31.850 31.823 0.045 0.000 1.184 8 I N 4.012 124.606 120.570 0.041 0.000 2.291 8 I HA 0.498 4.670 4.170 0.003 0.000 0.290 8 I C 0.243 176.462 176.117 0.171 0.000 1.050 8 I CA -0.429 60.882 61.300 0.019 0.000 1.245 8 I CB 1.088 39.099 38.000 0.018 0.000 1.405 8 I HN 0.104 nan 8.210 nan 0.000 0.478 9 K N 5.142 125.596 120.400 0.090 0.000 2.117 9 K HA 0.231 4.553 4.320 0.003 0.000 0.240 9 K C 0.894 177.673 176.600 0.298 0.000 1.031 9 K CA -0.394 55.991 56.287 0.164 0.000 0.909 9 K CB 0.729 33.284 32.500 0.092 0.000 1.097 9 K HN 0.462 nan 8.250 nan 0.000 0.492 10 E N -0.074 120.293 120.200 0.278 0.000 2.268 10 E HA -0.096 4.256 4.350 0.003 0.000 0.195 10 E C -0.139 176.680 176.600 0.364 0.000 0.995 10 E CA 0.750 57.358 56.400 0.347 0.000 0.836 10 E CB 0.048 29.882 29.700 0.223 0.000 0.763 10 E HN 0.290 nan 8.360 nan 0.000 0.491 11 F N 0.881 120.926 119.950 0.159 0.000 2.507 11 F HA 0.416 4.947 4.527 0.006 0.000 0.325 11 F C -0.983 174.900 175.800 0.138 0.000 1.116 11 F CA -0.908 57.189 58.000 0.160 0.000 0.930 11 F CB 1.100 40.168 39.000 0.113 0.000 1.146 11 F HN -0.314 nan 8.300 nan 0.000 0.447 12 M N 6.022 125.281 119.600 -0.569 0.000 2.433 12 M HA 0.441 4.923 4.480 0.003 0.000 0.290 12 M C -0.722 175.332 176.300 -0.409 0.000 1.173 12 M CA -0.502 54.560 55.300 -0.397 0.000 0.905 12 M CB 2.835 35.356 32.600 -0.131 0.000 1.692 12 M HN 0.647 nan 8.290 nan 0.000 0.462 13 R N 1.424 121.743 120.500 -0.302 0.000 2.596 13 R HA 0.858 5.200 4.340 0.003 0.000 0.267 13 R C -0.925 175.456 176.300 0.136 0.000 1.026 13 R CA -0.436 55.584 56.100 -0.134 0.000 1.087 13 R CB 1.386 31.609 30.300 -0.128 0.000 1.132 13 R HN 0.626 nan 8.270 nan 0.000 0.531 14 F N -1.888 118.058 119.950 -0.006 0.000 2.626 14 F HA 0.612 5.144 4.527 0.007 0.000 0.311 14 F C -1.227 174.514 175.800 -0.098 0.000 1.088 14 F CA -1.296 56.648 58.000 -0.093 0.000 0.949 14 F CB 1.495 40.315 39.000 -0.299 0.000 1.322 14 F HN 0.135 nan 8.300 nan 0.000 0.461 15 K N 1.949 122.424 120.400 0.125 0.000 2.316 15 K HA 0.765 5.087 4.320 0.003 0.000 0.251 15 K C -1.765 174.995 176.600 0.267 0.000 0.934 15 K CA -1.266 55.097 56.287 0.126 0.000 0.802 15 K CB 2.883 35.425 32.500 0.070 0.000 1.171 15 K HN 0.651 nan 8.250 nan 0.000 0.426 16 V N 2.338 122.452 119.914 0.334 0.000 2.841 16 V HA 0.572 4.693 4.120 0.003 0.000 0.310 16 V C -1.545 174.743 176.094 0.322 0.000 1.090 16 V CA -0.734 61.827 62.300 0.435 0.000 0.930 16 V CB 2.006 34.245 31.823 0.693 0.000 1.014 16 V HN 0.800 nan 8.190 nan 0.000 0.425 17 R N 5.798 126.477 120.500 0.298 0.000 2.628 17 R HA 0.684 5.025 4.340 0.003 0.000 0.288 17 R C -1.410 175.035 176.300 0.242 0.000 0.980 17 R CA -0.685 55.560 56.100 0.241 0.000 0.891 17 R CB 1.974 32.369 30.300 0.159 0.000 1.188 17 R HN 0.858 nan 8.270 nan 0.000 0.450 18 M N 3.391 123.148 119.600 0.263 0.000 2.321 18 M HA 0.389 4.871 4.480 0.003 0.000 0.315 18 M C -1.455 174.897 176.300 0.086 0.000 1.052 18 M CA -0.443 54.970 55.300 0.189 0.000 0.936 18 M CB 2.132 34.902 32.600 0.282 0.000 1.639 18 M HN 0.622 nan 8.290 nan 0.000 0.433 19 E N 2.839 123.028 120.200 -0.018 0.000 2.145 19 E HA 0.673 5.024 4.350 0.003 0.000 0.270 19 E C -0.569 175.873 176.600 -0.263 0.000 0.906 19 E CA -0.634 55.689 56.400 -0.129 0.000 0.761 19 E CB 2.156 31.807 29.700 -0.082 0.000 1.116 19 E HN 0.875 nan 8.360 nan 0.000 0.408 20 G N 0.814 109.209 108.800 -0.675 0.000 2.725 20 G HA2 0.559 4.521 3.960 0.003 0.000 0.288 20 G HA3 0.559 4.521 3.960 0.003 0.000 0.288 20 G C -1.304 173.064 174.900 -0.886 0.000 1.399 20 G CA -0.509 44.124 45.100 -0.779 0.000 0.859 20 G HN 0.326 nan 8.290 nan 0.000 0.479 21 S N -1.444 114.140 115.700 -0.194 0.000 2.536 21 S HA 0.685 5.157 4.470 0.003 0.000 0.271 21 S C -1.532 173.272 174.600 0.341 0.000 1.134 21 S CA -0.473 57.796 58.200 0.116 0.000 0.897 21 S CB 1.888 65.117 63.200 0.049 0.000 1.094 21 S HN 0.919 nan 8.310 nan 0.000 0.473 22 V N 4.708 124.815 119.914 0.321 0.000 2.569 22 V HA 0.479 4.601 4.120 0.003 0.000 0.301 22 V C -0.448 175.728 176.094 0.137 0.000 1.044 22 V CA -0.844 61.503 62.300 0.078 0.000 0.874 22 V CB 1.427 32.869 31.823 -0.635 0.000 1.002 22 V HN 1.042 nan 8.190 nan 0.000 0.424 23 N N 3.869 122.666 118.700 0.162 0.000 2.716 23 N HA -0.217 4.525 4.740 0.003 0.000 0.250 23 N C 1.185 176.786 175.510 0.152 0.000 1.033 23 N CA 1.945 55.086 53.050 0.152 0.000 0.727 23 N CB -0.963 37.614 38.487 0.149 0.000 0.950 23 N HN 1.558 nan 8.380 nan 0.000 0.541 24 G N -1.675 107.211 108.800 0.144 0.000 2.199 24 G HA2 -0.372 3.590 3.960 0.003 0.000 0.254 24 G HA3 -0.372 3.590 3.960 0.003 0.000 0.254 24 G C -0.110 174.885 174.900 0.160 0.000 0.982 24 G CA 0.591 45.764 45.100 0.123 0.000 0.632 24 G HN 0.865 nan 8.290 nan 0.000 0.529 25 H N 1.659 120.829 119.070 0.167 0.000 2.652 25 H HA 0.609 5.167 4.556 0.003 0.000 0.298 25 H C 0.314 175.834 175.328 0.322 0.000 1.076 25 H CA -0.249 55.939 56.048 0.233 0.000 1.360 25 H CB 0.470 30.406 29.762 0.291 0.000 1.421 25 H HN 0.443 nan 8.280 nan 0.000 0.464 26 E N 4.970 125.138 120.200 -0.052 0.000 2.277 26 E HA 0.322 4.674 4.350 0.003 0.000 0.274 26 E C -0.939 175.761 176.600 0.167 0.000 1.022 26 E CA -0.651 55.758 56.400 0.016 0.000 0.853 26 E CB 1.488 31.145 29.700 -0.072 0.000 1.086 26 E HN 0.523 nan 8.360 nan 0.000 0.397 27 F N -1.412 118.609 119.950 0.118 0.000 2.713 27 F HA 0.561 5.090 4.527 0.004 0.000 0.311 27 F C -1.022 174.855 175.800 0.129 0.000 1.141 27 F CA -1.115 56.979 58.000 0.156 0.000 0.939 27 F CB 1.357 40.518 39.000 0.269 0.000 1.325 27 F HN 0.212 nan 8.300 nan 0.000 0.453 28 E N 1.675 122.057 120.200 0.303 0.000 2.293 28 E HA 0.731 5.083 4.350 0.003 0.000 0.270 28 E C -1.498 175.298 176.600 0.327 0.000 0.879 28 E CA -0.847 55.682 56.400 0.216 0.000 0.756 28 E CB 3.378 33.153 29.700 0.124 0.000 1.208 28 E HN 0.605 nan 8.360 nan 0.000 0.428 29 I N 1.786 122.552 120.570 0.327 0.000 2.619 29 I HA 0.298 4.470 4.170 0.003 0.000 0.292 29 I C -0.673 175.599 176.117 0.259 0.000 1.100 29 I CA -0.550 60.953 61.300 0.339 0.000 1.043 29 I CB 2.137 40.438 38.000 0.501 0.000 1.239 29 I HN 0.402 nan 8.210 nan 0.000 0.420 30 E N 3.409 123.717 120.200 0.180 0.000 2.288 30 E HA 0.803 5.155 4.350 0.003 0.000 0.268 30 E C -0.474 176.180 176.600 0.090 0.000 0.885 30 E CA -0.824 55.661 56.400 0.143 0.000 0.767 30 E CB 3.032 32.797 29.700 0.108 0.000 1.220 30 E HN 0.786 nan 8.360 nan 0.000 0.427 31 G N 1.105 109.961 108.800 0.093 0.000 2.554 31 G HA2 0.504 4.466 3.960 0.003 0.000 0.306 31 G HA3 0.504 4.466 3.960 0.003 0.000 0.306 31 G C -1.620 173.293 174.900 0.021 0.000 1.320 31 G CA -0.706 44.412 45.100 0.030 0.000 0.800 31 G HN 0.573 nan 8.290 nan 0.000 0.481 32 E N -1.651 118.492 120.200 -0.094 0.000 2.433 32 E HA 0.751 5.102 4.350 0.003 0.000 0.278 32 E C -0.358 175.871 176.600 -0.619 0.000 0.976 32 E CA -0.889 55.339 56.400 -0.287 0.000 0.793 32 E CB 1.962 31.546 29.700 -0.194 0.000 1.311 32 E HN 1.333 nan 8.360 nan 0.000 0.460 33 G N 0.079 108.134 108.800 -1.241 0.000 2.663 33 G HA2 0.609 4.570 3.960 0.003 0.000 0.299 33 G HA3 0.609 4.570 3.960 0.003 0.000 0.299 33 G C -1.623 172.779 174.900 -0.831 0.000 1.372 33 G CA -0.501 43.847 45.100 -1.254 0.000 0.781 33 G HN 0.814 nan 8.290 nan 0.000 0.491 34 E N -1.880 118.073 120.200 -0.411 0.000 2.416 34 E HA 0.691 5.043 4.350 0.003 0.000 0.280 34 E C -0.375 176.151 176.600 -0.124 0.000 1.055 34 E CA -0.714 55.559 56.400 -0.212 0.000 0.825 34 E CB 1.657 31.328 29.700 -0.049 0.000 1.312 34 E HN 1.747 nan 8.360 nan 0.000 0.452 35 G N 0.304 109.060 108.800 -0.074 0.000 2.341 35 G HA2 0.365 4.327 3.960 0.003 0.000 0.299 35 G HA3 0.365 4.327 3.960 0.003 0.000 0.299 35 G C -1.597 173.516 174.900 0.355 0.000 1.274 35 G CA -1.026 44.141 45.100 0.111 0.000 0.853 35 G HN 0.300 nan 8.290 nan 0.000 0.493 36 R N 0.766 121.507 120.500 0.402 0.000 2.352 36 R HA 0.328 4.670 4.340 0.003 0.000 0.304 36 R C -2.273 174.219 176.300 0.320 0.000 1.104 36 R CA -1.588 54.731 56.100 0.365 0.000 0.991 36 R CB 2.225 32.712 30.300 0.311 0.000 1.140 36 R HN 0.184 nan 8.270 nan 0.000 0.540 37 P HA -0.093 nan 4.420 nan 0.000 0.220 37 P C 0.497 177.647 177.300 -0.250 0.000 1.148 37 P CA 1.182 64.162 63.100 -0.199 0.000 0.803 37 P CB 0.097 31.421 31.700 -0.626 0.000 0.782 38 Y N -0.693 119.659 120.300 0.087 0.000 2.511 38 Y HA 0.086 4.639 4.550 0.004 0.000 0.279 38 Y C 1.916 177.869 175.900 0.088 0.000 1.157 38 Y CA 0.531 58.678 58.100 0.078 0.000 1.300 38 Y CB -0.434 38.064 38.460 0.064 0.000 1.052 38 Y HN 0.055 nan 8.280 nan 0.000 0.529 39 E N -0.889 119.443 120.200 0.219 0.000 2.460 39 E HA 0.187 4.538 4.350 0.003 0.000 0.200 39 E C 1.417 178.093 176.600 0.127 0.000 1.011 39 E CA 0.436 56.938 56.400 0.170 0.000 0.912 39 E CB 0.460 30.268 29.700 0.181 0.000 0.953 39 E HN 0.397 nan 8.360 nan 0.000 0.494 40 G N 2.474 111.346 108.800 0.120 0.000 2.160 40 G HA2 -0.267 3.694 3.960 0.003 0.000 0.244 40 G HA3 -0.267 3.694 3.960 0.003 0.000 0.244 40 G C 0.270 175.197 174.900 0.044 0.000 1.022 40 G CA 0.635 45.779 45.100 0.074 0.000 0.741 40 G HN 0.317 nan 8.290 nan 0.000 0.508 41 T N -2.457 112.146 114.554 0.082 0.000 2.876 41 T HA 0.795 5.147 4.350 0.003 0.000 0.289 41 T C -0.634 174.036 174.700 -0.051 0.000 1.014 41 T CA 0.156 62.246 62.100 -0.017 0.000 0.986 41 T CB 2.506 71.460 68.868 0.142 0.000 1.021 41 T HN 1.340 nan 8.240 nan 0.000 0.458 42 Q N 0.186 119.835 119.800 -0.252 0.000 2.578 42 Q HA 0.677 5.019 4.340 0.003 0.000 0.284 42 Q C -1.352 174.584 176.000 -0.107 0.000 0.960 42 Q CA -1.245 54.441 55.803 -0.194 0.000 0.809 42 Q CB 1.538 30.026 28.738 -0.416 0.000 1.462 42 Q HN 0.819 nan 8.270 nan 0.000 0.392 43 T N -1.749 112.826 114.554 0.035 0.000 2.930 43 T HA 0.956 5.307 4.350 0.003 0.000 0.290 43 T C -0.655 174.085 174.700 0.068 0.000 1.052 43 T CA -0.372 61.798 62.100 0.117 0.000 1.017 43 T CB 1.907 70.871 68.868 0.159 0.000 1.137 43 T HN 1.001 nan 8.240 nan 0.000 0.511 44 A N 1.085 123.969 122.820 0.108 0.000 2.539 44 A HA 0.809 5.131 4.320 0.003 0.000 0.296 44 A C -0.994 176.606 177.584 0.028 0.000 1.073 44 A CA -1.010 51.066 52.037 0.065 0.000 0.700 44 A CB 1.789 20.977 19.000 0.313 0.000 1.296 44 A HN 0.974 nan 8.150 nan 0.000 0.405 45 K N 2.167 122.540 120.400 -0.045 0.000 2.463 45 K HA 0.598 4.920 4.320 0.003 0.000 0.255 45 K C -1.644 174.912 176.600 -0.073 0.000 0.942 45 K CA -0.594 55.660 56.287 -0.055 0.000 0.814 45 K CB 0.876 33.337 32.500 -0.065 0.000 1.122 45 K HN 0.524 nan 8.250 nan 0.000 0.425 46 L N 3.311 124.478 121.223 -0.094 0.000 2.342 46 L HA 0.567 4.909 4.340 0.003 0.000 0.271 46 L C -0.481 176.353 176.870 -0.060 0.000 1.008 46 L CA -0.709 54.071 54.840 -0.102 0.000 0.818 46 L CB 1.491 43.462 42.059 -0.147 0.000 1.296 46 L HN 0.667 nan 8.230 nan 0.000 0.427 47 K N 1.363 121.771 120.400 0.012 0.000 2.471 47 K HA 0.508 4.830 4.320 0.003 0.000 0.252 47 K C -1.105 175.568 176.600 0.122 0.000 0.938 47 K CA -0.779 55.527 56.287 0.031 0.000 0.796 47 K CB 2.858 35.368 32.500 0.016 0.000 1.161 47 K HN 0.195 nan 8.250 nan 0.000 0.425 48 V N 3.154 123.153 119.914 0.143 0.000 2.439 48 V HA -0.019 4.103 4.120 0.003 0.000 0.271 48 V C 1.369 177.551 176.094 0.146 0.000 1.040 48 V CA 0.397 62.818 62.300 0.202 0.000 1.002 48 V CB 0.455 32.391 31.823 0.189 0.000 1.000 48 V HN 1.014 nan 8.190 nan 0.000 0.477 49 T N 1.382 116.034 114.554 0.162 0.000 3.014 49 T HA 0.222 4.573 4.350 0.003 0.000 0.250 49 T C 0.459 175.230 174.700 0.119 0.000 1.060 49 T CA 0.010 62.182 62.100 0.119 0.000 1.040 49 T CB 0.355 69.287 68.868 0.107 0.000 0.971 49 T HN 0.495 nan 8.240 nan 0.000 0.497 50 K N -0.340 120.156 120.400 0.160 0.000 2.523 50 K HA 0.489 4.811 4.320 0.003 0.000 0.257 50 K C 0.223 176.950 176.600 0.212 0.000 0.932 50 K CA -0.107 56.268 56.287 0.146 0.000 0.812 50 K CB 1.362 33.928 32.500 0.110 0.000 1.326 50 K HN 0.192 nan 8.250 nan 0.000 0.433 51 G N 1.379 110.289 108.800 0.183 0.000 2.136 51 G HA2 -0.201 3.761 3.960 0.003 0.000 0.242 51 G HA3 -0.201 3.761 3.960 0.003 0.000 0.242 51 G C 0.201 175.299 174.900 0.331 0.000 0.989 51 G CA 0.013 45.272 45.100 0.265 0.000 0.682 51 G HN 0.865 nan 8.290 nan 0.000 0.522 52 G N 0.090 109.005 108.800 0.192 0.000 2.451 52 G HA2 0.750 4.712 3.960 0.003 0.000 0.303 52 G HA3 0.750 4.712 3.960 0.003 0.000 0.303 52 G C -1.203 173.744 174.900 0.078 0.000 1.166 52 G CA -0.498 44.668 45.100 0.110 0.000 0.884 52 G HN 0.336 nan 8.290 nan 0.000 0.514 53 P HA 0.246 nan 4.420 nan 0.000 0.275 53 P C -0.249 176.972 177.300 -0.132 0.000 1.228 53 P CA -0.362 62.716 63.100 -0.036 0.000 0.786 53 P CB 1.240 32.916 31.700 -0.040 0.000 0.927 54 L N 3.963 125.023 121.223 -0.272 0.000 2.397 54 L HA 0.187 4.529 4.340 0.003 0.000 0.271 54 L C -1.223 175.265 176.870 -0.636 0.000 1.148 54 L CA -1.495 52.973 54.840 -0.620 0.000 0.825 54 L CB 0.420 41.832 42.059 -1.079 0.000 1.117 54 L HN 0.323 nan 8.230 nan 0.000 0.456 55 P HA 0.112 nan 4.420 nan 0.000 0.249 55 P C -0.869 176.304 177.300 -0.212 0.000 1.583 55 P CA 0.165 63.056 63.100 -0.347 0.000 0.988 55 P CB -0.227 31.315 31.700 -0.264 0.000 1.530 56 F N -2.899 116.884 119.950 -0.279 0.000 2.745 56 F HA 0.774 5.303 4.527 0.003 0.000 0.316 56 F C -0.890 174.744 175.800 -0.276 0.000 1.155 56 F CA -2.350 55.477 58.000 -0.288 0.000 0.937 56 F CB 0.321 39.114 39.000 -0.345 0.000 1.361 56 F HN -0.197 nan 8.300 nan 0.000 0.472 57 A N 2.540 125.352 122.820 -0.012 0.000 2.522 57 A HA 0.040 4.361 4.320 0.003 0.000 0.256 57 A C 0.845 178.430 177.584 0.002 0.000 1.086 57 A CA -0.111 51.869 52.037 -0.094 0.000 0.763 57 A CB -0.477 18.464 19.000 -0.099 0.000 1.024 57 A HN 1.046 nan 8.150 nan 0.000 0.502 58 W N 2.853 123.985 121.300 -0.280 0.000 2.308 58 W HA -0.216 4.447 4.660 0.004 0.000 0.301 58 W C 0.482 177.058 176.519 0.096 0.000 1.220 58 W CA 2.238 59.515 57.345 -0.113 0.000 1.240 58 W CB -0.107 29.266 29.460 -0.146 0.000 1.142 58 W HN 0.843 nan 8.180 nan 0.000 0.521 59 D N 0.944 121.423 120.400 0.131 0.000 2.190 59 D HA -0.236 4.406 4.640 0.003 0.000 0.200 59 D C 1.995 178.498 176.300 0.338 0.000 0.992 59 D CA 2.175 56.277 54.000 0.170 0.000 0.854 59 D CB -0.660 40.053 40.800 -0.143 0.000 0.936 59 D HN 0.512 nan 8.370 nan 0.000 0.462 60 I N -2.194 118.524 120.570 0.246 0.000 2.614 60 I HA -0.131 4.041 4.170 0.003 0.000 0.258 60 I C 1.939 178.254 176.117 0.329 0.000 1.189 60 I CA 0.897 62.476 61.300 0.464 0.000 1.462 60 I CB -0.298 37.910 38.000 0.348 0.000 1.092 60 I HN -0.093 nan 8.210 nan 0.000 0.442 61 L N 1.300 122.486 121.223 -0.061 0.000 2.307 61 L HA -0.009 4.332 4.340 0.003 0.000 0.211 61 L C 2.928 179.652 176.870 -0.243 0.000 1.099 61 L CA 0.973 55.585 54.840 -0.379 0.000 0.816 61 L CB -0.575 41.024 42.059 -0.766 0.000 0.952 61 L HN 0.402 nan 8.230 nan 0.000 0.455 62 S N 0.799 116.529 115.700 0.051 0.000 2.374 62 S HA -0.093 4.379 4.470 0.003 0.000 0.227 62 S C -0.762 174.027 174.600 0.315 0.000 1.037 62 S CA 0.945 59.388 58.200 0.405 0.000 1.024 62 S CB -1.855 61.719 63.200 0.624 0.000 0.861 62 S HN 0.253 nan 8.310 nan 0.000 0.456 63 P HA 0.161 nan 4.420 nan 0.000 0.249 63 P C 0.739 178.068 177.300 0.047 0.000 1.241 63 P CA 0.440 63.582 63.100 0.071 0.000 0.781 63 P CB 0.042 31.757 31.700 0.024 0.000 1.088 64 Q N -1.564 118.229 119.800 -0.012 0.000 2.396 64 Q HA 0.162 4.504 4.340 0.003 0.000 0.209 64 Q C 0.630 176.621 176.000 -0.015 0.000 0.906 64 Q CA 0.440 56.276 55.803 0.055 0.000 0.927 64 Q CB -0.298 28.405 28.738 -0.060 0.000 1.069 64 Q HN 0.277 nan 8.270 nan 0.000 0.523 70 K N 0.837 121.184 120.400 -0.087 0.000 2.487 70 K HA 0.179 4.501 4.320 0.003 0.000 0.192 70 K C 1.646 178.175 176.600 -0.117 0.000 1.027 70 K CA 0.315 56.526 56.287 -0.128 0.000 1.054 70 K CB -0.090 32.231 32.500 -0.299 0.000 0.824 70 K HN 0.453 nan 8.250 nan 0.000 0.510 71 V N 0.512 120.385 119.914 -0.069 0.000 2.913 71 V HA -0.180 3.942 4.120 0.003 0.000 0.260 71 V C 0.449 176.348 176.094 -0.325 0.000 1.098 71 V CA 1.265 63.416 62.300 -0.249 0.000 1.121 71 V CB -0.406 31.145 31.823 -0.453 0.000 0.714 71 V HN 0.235 nan 8.190 nan 0.000 0.487 72 Y N -0.561 119.640 120.300 -0.166 0.000 2.882 72 Y HA 0.420 4.972 4.550 0.004 0.000 0.361 72 Y C 0.230 176.075 175.900 -0.092 0.000 1.058 72 Y CA -0.422 57.609 58.100 -0.115 0.000 1.575 72 Y CB 0.298 38.721 38.460 -0.062 0.000 1.383 72 Y HN -0.029 nan 8.280 nan 0.000 0.515 73 V N 1.383 121.314 119.914 0.028 0.000 2.370 73 V HA 0.153 4.275 4.120 0.003 0.000 0.283 73 V C 0.133 176.258 176.094 0.050 0.000 1.023 73 V CA -1.518 60.788 62.300 0.009 0.000 0.857 73 V CB 1.574 33.392 31.823 -0.008 0.000 0.985 73 V HN 0.236 nan 8.190 nan 0.000 0.443 74 K N 3.843 124.238 120.400 -0.008 0.000 2.412 74 K HA 0.192 4.514 4.320 0.003 0.000 0.284 74 K C -0.823 175.731 176.600 -0.076 0.000 1.046 74 K CA -0.014 56.289 56.287 0.026 0.000 0.999 74 K CB 0.113 32.633 32.500 0.033 0.000 0.941 74 K HN 0.763 nan 8.250 nan 0.000 0.474 75 H N 4.013 123.089 119.070 0.010 0.000 2.495 75 H HA 0.327 4.887 4.556 0.007 0.000 0.348 75 H C -2.021 173.302 175.328 -0.008 0.000 1.113 75 H CA -1.542 54.495 56.048 -0.019 0.000 1.195 75 H CB 1.339 31.065 29.762 -0.059 0.000 1.521 75 H HN 0.605 nan 8.280 nan 0.000 0.509 76 P HA 0.072 nan 4.420 nan 0.000 0.272 76 P C 0.341 177.670 177.300 0.048 0.000 1.230 76 P CA -0.329 62.794 63.100 0.038 0.000 0.788 76 P CB 1.012 32.710 31.700 -0.003 0.000 0.949 77 A N 1.870 124.719 122.820 0.049 0.000 2.024 77 A HA -0.194 4.128 4.320 0.003 0.000 0.220 77 A C 1.513 179.114 177.584 0.029 0.000 1.164 77 A CA 1.954 54.016 52.037 0.041 0.000 0.643 77 A CB -1.063 17.960 19.000 0.038 0.000 0.806 77 A HN 0.701 nan 8.150 nan 0.000 0.451 78 D N -0.857 119.566 120.400 0.038 0.000 2.340 78 D HA 0.093 4.735 4.640 0.003 0.000 0.220 78 D C 0.293 176.602 176.300 0.015 0.000 1.039 78 D CA 0.033 54.065 54.000 0.053 0.000 0.866 78 D CB -0.244 40.629 40.800 0.121 0.000 0.913 78 D HN 0.446 nan 8.370 nan 0.000 0.523 79 I N 1.455 121.987 120.570 -0.063 0.000 2.354 79 I HA 0.252 4.423 4.170 0.003 0.000 0.286 79 I C -2.409 173.607 176.117 -0.169 0.000 1.007 79 I CA -2.392 58.799 61.300 -0.180 0.000 1.167 79 I CB 1.815 39.595 38.000 -0.366 0.000 1.320 79 I HN -0.395 nan 8.210 nan 0.000 0.458 80 P HA -0.067 nan 4.420 nan 0.000 0.262 80 P C -0.539 176.594 177.300 -0.279 0.000 1.182 80 P CA 0.095 63.102 63.100 -0.154 0.000 0.761 80 P CB 0.434 32.079 31.700 -0.093 0.000 0.795 81 D N 2.693 122.911 120.400 -0.303 0.000 2.564 81 D HA 0.013 4.654 4.640 0.003 0.000 0.226 81 D C 0.869 176.984 176.300 -0.307 0.000 1.149 81 D CA -0.517 53.153 54.000 -0.550 0.000 0.994 81 D CB -0.426 40.089 40.800 -0.475 0.000 1.029 81 D HN 0.309 nan 8.370 nan 0.000 0.517 82 Y N 3.304 123.375 120.300 -0.381 0.000 2.114 82 Y HA -0.284 4.263 4.550 -0.006 0.000 0.282 82 Y C 1.721 177.428 175.900 -0.322 0.000 1.165 82 Y CA 1.933 59.866 58.100 -0.279 0.000 1.148 82 Y CB 0.257 38.569 38.460 -0.247 0.000 0.972 82 Y HN 0.179 nan 8.280 nan 0.000 0.504 83 K N -0.032 120.129 120.400 -0.398 0.000 2.097 83 K HA -0.147 4.175 4.320 0.003 0.000 0.205 83 K C 2.098 178.548 176.600 -0.249 0.000 1.050 83 K CA 1.656 57.548 56.287 -0.658 0.000 0.938 83 K CB -0.137 31.813 32.500 -0.917 0.000 0.718 83 K HN 0.308 nan 8.250 nan 0.000 0.442 84 K N 0.897 121.199 120.400 -0.162 0.000 2.057 84 K HA -0.047 4.275 4.320 0.003 0.000 0.206 84 K C 2.050 178.702 176.600 0.085 0.000 1.050 84 K CA 0.956 57.259 56.287 0.027 0.000 0.935 84 K CB -0.119 32.328 32.500 -0.088 0.000 0.715 84 K HN 0.088 nan 8.250 nan 0.000 0.439 85 L N 1.386 122.566 121.223 -0.073 0.000 2.187 85 L HA -0.173 4.169 4.340 0.003 0.000 0.213 85 L C 2.510 179.313 176.870 -0.112 0.000 1.100 85 L CA 1.210 56.005 54.840 -0.075 0.000 0.765 85 L CB -0.667 41.324 42.059 -0.113 0.000 0.904 85 L HN 0.268 nan 8.230 nan 0.000 0.437 86 S N -0.767 114.794 115.700 -0.232 0.000 2.481 86 S HA -0.043 4.428 4.470 0.003 0.000 0.231 86 S C 0.658 175.075 174.600 -0.305 0.000 0.996 86 S CA -0.010 57.992 58.200 -0.330 0.000 0.942 86 S CB -0.455 62.458 63.200 -0.478 0.000 0.768 86 S HN 0.138 nan 8.310 nan 0.000 0.520 87 F N 2.646 122.616 119.950 0.033 0.000 2.380 87 F HA 0.400 4.954 4.527 0.045 0.000 0.325 87 F C -0.808 175.021 175.800 0.048 0.000 1.136 87 F CA -2.061 55.994 58.000 0.091 0.000 1.171 87 F CB 0.534 39.635 39.000 0.168 0.000 1.230 87 F HN -0.042 nan 8.300 nan 0.000 0.554 88 P HA -0.103 nan 4.420 nan 0.000 0.229 88 P C 1.055 178.485 177.300 0.217 0.000 1.160 88 P CA 0.977 64.262 63.100 0.308 0.000 0.777 88 P CB 0.095 31.897 31.700 0.170 0.000 0.814 89 E N 0.398 120.612 120.200 0.023 0.000 2.047 89 E HA 0.070 4.422 4.350 0.003 0.000 0.191 89 E C 1.001 177.502 176.600 -0.165 0.000 0.987 89 E CA 1.141 57.518 56.400 -0.038 0.000 0.799 89 E CB -0.237 29.429 29.700 -0.057 0.000 0.752 89 E HN 0.219 nan 8.360 nan 0.000 0.449 90 G N -0.658 107.834 108.800 -0.512 0.000 2.447 90 G HA2 -0.062 3.900 3.960 0.003 0.000 0.220 90 G HA3 -0.062 3.900 3.960 0.003 0.000 0.220 90 G C -0.693 173.988 174.900 -0.364 0.000 1.261 90 G CA -0.410 44.130 45.100 -0.933 0.000 1.000 90 G HN 0.420 nan 8.290 nan 0.000 0.515 91 F N -1.395 118.329 119.950 -0.378 0.000 2.662 91 F HA 0.906 5.416 4.527 -0.028 0.000 0.312 91 F C -0.593 175.194 175.800 -0.022 0.000 1.113 91 F CA -1.497 56.401 58.000 -0.169 0.000 0.951 91 F CB 1.275 40.187 39.000 -0.147 0.000 1.344 91 F HN 0.623 nan 8.300 nan 0.000 0.462 92 K N 1.877 122.309 120.400 0.054 0.000 2.156 92 K HA 0.505 4.827 4.320 0.003 0.000 0.250 92 K C -1.452 175.279 176.600 0.218 0.000 0.955 92 K CA -0.745 55.506 56.287 -0.061 0.000 0.855 92 K CB 2.173 34.634 32.500 -0.065 0.000 1.101 92 K HN 0.820 nan 8.250 nan 0.000 0.434 93 W N 1.089 122.374 121.300 -0.026 0.000 3.033 93 W HA 0.546 5.202 4.660 -0.007 0.000 0.336 93 W C -1.068 175.382 176.519 -0.116 0.000 1.173 93 W CA -0.658 56.687 57.345 0.000 0.000 1.185 93 W CB 0.957 30.502 29.460 0.141 0.000 1.425 93 W HN 0.522 nan 8.180 nan 0.000 0.536 94 E N 1.647 121.928 120.200 0.134 0.000 2.369 94 E HA 0.650 5.002 4.350 0.003 0.000 0.270 94 E C -1.379 175.265 176.600 0.073 0.000 0.909 94 E CA -1.222 55.170 56.400 -0.013 0.000 0.775 94 E CB 3.751 33.393 29.700 -0.096 0.000 1.270 94 E HN 0.432 nan 8.360 nan 0.000 0.445 95 R N 0.818 121.320 120.500 0.003 0.000 2.643 95 R HA 0.438 4.780 4.340 0.003 0.000 0.269 95 R C -1.978 174.234 176.300 -0.145 0.000 1.037 95 R CA -0.500 55.573 56.100 -0.046 0.000 0.894 95 R CB 1.770 32.114 30.300 0.073 0.000 1.238 95 R HN 0.312 nan 8.270 nan 0.000 0.459 96 V N 4.647 124.451 119.914 -0.182 0.000 2.459 96 V HA 0.506 4.628 4.120 0.003 0.000 0.295 96 V C -0.022 175.895 176.094 -0.297 0.000 1.029 96 V CA -0.613 61.565 62.300 -0.203 0.000 0.874 96 V CB 1.724 33.459 31.823 -0.147 0.000 0.985 96 V HN 0.713 nan 8.190 nan 0.000 0.438 97 M N 4.639 124.045 119.600 -0.324 0.000 2.167 97 M HA 0.485 4.967 4.480 0.003 0.000 0.333 97 M C -0.746 175.403 176.300 -0.251 0.000 1.030 97 M CA -0.395 54.639 55.300 -0.442 0.000 0.963 97 M CB 1.449 33.702 32.600 -0.578 0.000 1.589 97 M HN 0.532 nan 8.290 nan 0.000 0.431 98 N N 3.595 122.145 118.700 -0.250 0.000 2.469 98 N HA 0.417 5.159 4.740 0.003 0.000 0.253 98 N C -1.366 174.048 175.510 -0.160 0.000 0.970 98 N CA -0.063 52.917 53.050 -0.117 0.000 0.940 98 N CB 0.897 39.338 38.487 -0.077 0.000 1.128 98 N HN 0.391 nan 8.380 nan 0.000 0.503 99 F N 0.792 120.714 119.950 -0.047 0.000 2.375 99 F HA 0.149 4.678 4.527 0.003 0.000 0.333 99 F C 2.097 177.874 175.800 -0.039 0.000 1.104 99 F CA -0.754 57.214 58.000 -0.054 0.000 1.149 99 F CB 1.148 40.186 39.000 0.064 0.000 1.190 99 F HN 0.474 nan 8.300 nan 0.000 0.533 100 E N -0.118 120.143 120.200 0.101 0.000 2.268 100 E HA -0.195 4.156 4.350 0.003 0.000 0.195 100 E C 0.531 177.239 176.600 0.180 0.000 0.995 100 E CA 1.434 57.903 56.400 0.115 0.000 0.836 100 E CB -0.350 29.404 29.700 0.091 0.000 0.763 100 E HN 0.671 nan 8.360 nan 0.000 0.491 101 D N -0.412 120.165 120.400 0.295 0.000 2.342 101 D HA 0.124 4.765 4.640 0.003 0.000 0.221 101 D C 1.249 177.624 176.300 0.124 0.000 1.101 101 D CA 0.383 54.520 54.000 0.228 0.000 0.837 101 D CB 0.601 41.572 40.800 0.286 0.000 0.938 101 D HN 0.346 nan 8.370 nan 0.000 0.508 102 G N -0.720 108.134 108.800 0.089 0.000 2.201 102 G HA2 -0.147 3.815 3.960 0.003 0.000 0.212 102 G HA3 -0.147 3.815 3.960 0.003 0.000 0.212 102 G C 0.704 175.513 174.900 -0.153 0.000 0.994 102 G CA -0.165 44.926 45.100 -0.015 0.000 0.644 102 G HN 0.740 nan 8.290 nan 0.000 0.508 103 G N -0.409 108.219 108.800 -0.285 0.000 2.414 103 G HA2 0.547 4.508 3.960 0.003 0.000 0.236 103 G HA3 0.547 4.508 3.960 0.003 0.000 0.236 103 G C -0.225 174.426 174.900 -0.414 0.000 1.293 103 G CA 0.750 45.244 45.100 -1.010 0.000 0.869 103 G HN 1.155 nan 8.290 nan 0.000 0.556 104 V N 2.142 121.780 119.914 -0.459 0.000 2.686 104 V HA 0.482 4.604 4.120 0.003 0.000 0.306 104 V C -0.355 175.667 176.094 -0.119 0.000 1.065 104 V CA -0.680 61.541 62.300 -0.131 0.000 0.894 104 V CB 2.013 33.757 31.823 -0.133 0.000 1.004 104 V HN 0.616 nan 8.190 nan 0.000 0.424 105 V N 3.116 123.004 119.914 -0.044 0.000 2.735 105 V HA 0.761 4.883 4.120 0.003 0.000 0.310 105 V C 0.084 176.012 176.094 -0.277 0.000 1.061 105 V CA -0.424 61.745 62.300 -0.219 0.000 0.913 105 V CB 2.511 34.164 31.823 -0.283 0.000 1.005 105 V HN 1.043 nan 8.190 nan 0.000 0.428 106 T N 1.242 115.601 114.554 -0.324 0.000 2.885 106 T HA 0.884 5.236 4.350 0.003 0.000 0.285 106 T C -0.894 173.608 174.700 -0.330 0.000 1.019 106 T CA -0.721 61.215 62.100 -0.274 0.000 1.010 106 T CB 1.867 70.621 68.868 -0.190 0.000 1.022 106 T HN 0.420 nan 8.240 nan 0.000 0.466 107 V N 1.230 120.992 119.914 -0.252 0.000 2.841 107 V HA 0.797 4.919 4.120 0.003 0.000 0.310 107 V C -0.147 175.764 176.094 -0.305 0.000 1.090 107 V CA -0.795 61.357 62.300 -0.246 0.000 0.930 107 V CB 2.033 33.772 31.823 -0.140 0.000 1.014 107 V HN 1.193 nan 8.190 nan 0.000 0.425 108 T N 3.290 117.624 114.554 -0.367 0.000 2.916 108 T HA 0.569 4.921 4.350 0.003 0.000 0.298 108 T C -1.401 172.956 174.700 -0.572 0.000 1.031 108 T CA -0.353 61.494 62.100 -0.421 0.000 0.993 108 T CB 1.695 70.410 68.868 -0.255 0.000 1.045 108 T HN 0.753 nan 8.240 nan 0.000 0.454 109 Q N 3.178 122.515 119.800 -0.772 0.000 2.345 109 Q HA 0.335 4.677 4.340 0.003 0.000 0.275 109 Q C -2.037 173.611 176.000 -0.587 0.000 1.063 109 Q CA -0.582 54.698 55.803 -0.872 0.000 0.819 109 Q CB 2.454 30.091 28.738 -1.836 0.000 1.356 109 Q HN 0.819 nan 8.270 nan 0.000 0.418 110 D N 1.402 121.585 120.400 -0.362 0.000 2.375 110 D HA 0.422 5.064 4.640 0.003 0.000 0.247 110 D C -1.305 174.899 176.300 -0.161 0.000 1.061 110 D CA -0.156 53.700 54.000 -0.241 0.000 0.834 110 D CB 1.609 42.331 40.800 -0.129 0.000 1.247 110 D HN 0.355 nan 8.370 nan 0.000 0.489 111 S N 1.662 117.218 115.700 -0.239 0.000 2.498 111 S HA 0.552 5.024 4.470 0.003 0.000 0.317 111 S C -0.537 174.142 174.600 0.131 0.000 1.090 111 S CA -0.577 57.605 58.200 -0.030 0.000 1.089 111 S CB 1.592 64.516 63.200 -0.461 0.000 0.997 111 S HN 0.394 nan 8.310 nan 0.000 0.470 112 S N 1.802 117.705 115.700 0.339 0.000 2.745 112 S HA 0.768 5.240 4.470 0.003 0.000 0.306 112 S C -1.527 173.389 174.600 0.527 0.000 1.137 112 S CA -0.709 57.707 58.200 0.360 0.000 0.900 112 S CB 1.370 64.680 63.200 0.183 0.000 1.176 112 S HN 0.520 nan 8.310 nan 0.000 0.520 113 L N 2.146 123.602 121.223 0.388 0.000 2.439 113 L HA 0.575 4.917 4.340 0.003 0.000 0.270 113 L C -1.148 175.785 176.870 0.104 0.000 0.972 113 L CA -0.057 54.920 54.840 0.229 0.000 0.836 113 L CB 1.653 43.856 42.059 0.240 0.000 1.255 113 L HN 0.762 nan 8.230 nan 0.000 0.404 114 Q N 4.044 123.864 119.800 0.033 0.000 2.309 114 Q HA 0.354 4.696 4.340 0.003 0.000 0.270 114 Q C -1.005 174.984 176.000 -0.018 0.000 1.023 114 Q CA -0.444 55.372 55.803 0.021 0.000 0.758 114 Q CB 1.147 29.906 28.738 0.036 0.000 1.247 114 Q HN 0.730 nan 8.270 nan 0.000 0.455 115 D N 3.914 124.304 120.400 -0.016 0.000 2.704 115 D HA -0.231 4.411 4.640 0.003 0.000 0.232 115 D C 0.680 176.944 176.300 -0.059 0.000 1.183 115 D CA 1.741 55.725 54.000 -0.027 0.000 0.647 115 D CB -1.073 39.720 40.800 -0.012 0.000 1.013 115 D HN 1.133 nan 8.370 nan 0.000 0.415 116 G N -1.106 107.630 108.800 -0.106 0.000 2.179 116 G HA2 -0.346 3.616 3.960 0.003 0.000 0.260 116 G HA3 -0.346 3.616 3.960 0.003 0.000 0.260 116 G C 0.445 175.182 174.900 -0.272 0.000 0.977 116 G CA 0.379 45.373 45.100 -0.177 0.000 0.641 116 G HN 0.797 nan 8.290 nan 0.000 0.533 117 C N 1.219 120.383 119.300 -0.227 0.000 2.345 117 C HA 0.782 5.244 4.460 0.003 0.000 0.323 117 C C 0.545 175.416 174.990 -0.198 0.000 1.276 117 C CA -1.649 57.243 59.018 -0.211 0.000 1.543 117 C CB -0.596 27.097 27.740 -0.078 0.000 2.211 117 C HN 0.297 nan 8.230 nan 0.000 0.493 118 F N 5.929 125.837 119.950 -0.069 0.000 2.518 118 F HA 0.447 4.973 4.527 -0.001 0.000 0.359 118 F C 0.767 176.484 175.800 -0.137 0.000 1.118 118 F CA -0.063 57.874 58.000 -0.105 0.000 1.287 118 F CB 0.386 39.271 39.000 -0.192 0.000 1.132 118 F HN 0.268 nan 8.300 nan 0.000 0.587 119 I N 4.184 124.860 120.570 0.177 0.000 2.410 119 I HA 0.207 4.378 4.170 0.003 0.000 0.286 119 I C -1.026 175.255 176.117 0.272 0.000 1.009 119 I CA -0.995 60.386 61.300 0.135 0.000 1.111 119 I CB 0.936 39.021 38.000 0.143 0.000 1.262 119 I HN 0.349 nan 8.210 nan 0.000 0.443 120 Y N 4.923 125.341 120.300 0.197 0.000 2.352 120 Y HA 0.510 5.060 4.550 0.000 0.000 0.339 120 Y C 0.238 176.195 175.900 0.095 0.000 0.992 120 Y CA -1.503 56.669 58.100 0.120 0.000 1.100 120 Y CB 1.613 40.164 38.460 0.151 0.000 1.192 120 Y HN 0.343 nan 8.280 nan 0.000 0.458 121 K N 2.902 123.401 120.400 0.165 0.000 2.426 121 K HA 0.736 5.058 4.320 0.003 0.000 0.254 121 K C -1.505 175.070 176.600 -0.041 0.000 0.936 121 K CA -0.768 55.563 56.287 0.073 0.000 0.801 121 K CB 2.471 34.988 32.500 0.029 0.000 1.139 121 K HN 0.326 nan 8.250 nan 0.000 0.424 122 V N 2.608 122.509 119.914 -0.021 0.000 2.656 122 V HA 0.429 4.551 4.120 0.003 0.000 0.307 122 V C -0.633 175.413 176.094 -0.079 0.000 1.051 122 V CA -1.020 61.210 62.300 -0.118 0.000 0.893 122 V CB 1.877 33.663 31.823 -0.063 0.000 0.999 122 V HN 0.660 nan 8.190 nan 0.000 0.426 123 K N 3.481 123.807 120.400 -0.124 0.000 2.324 123 K HA 0.707 5.029 4.320 0.003 0.000 0.253 123 K C -1.680 174.913 176.600 -0.012 0.000 0.932 123 K CA -0.580 55.665 56.287 -0.070 0.000 0.799 123 K CB 2.685 35.128 32.500 -0.095 0.000 1.154 123 K HN 0.580 nan 8.250 nan 0.000 0.425 124 F N 3.867 123.720 119.950 -0.161 0.000 2.573 124 F HA 0.504 5.032 4.527 0.002 0.000 0.316 124 F C -1.573 174.165 175.800 -0.103 0.000 1.148 124 F CA -0.734 57.194 58.000 -0.119 0.000 0.940 124 F CB 0.988 39.941 39.000 -0.078 0.000 1.214 124 F HN 0.357 nan 8.300 nan 0.000 0.448 125 I N 5.509 125.948 120.570 -0.218 0.000 2.439 125 I HA 0.534 4.706 4.170 0.003 0.000 0.285 125 I C -0.080 175.894 176.117 -0.238 0.000 1.021 125 I CA -0.784 60.448 61.300 -0.114 0.000 1.091 125 I CB 1.891 39.835 38.000 -0.094 0.000 1.242 125 I HN 0.795 nan 8.210 nan 0.000 0.439 126 G N 5.772 114.554 108.800 -0.030 0.000 2.470 126 G HA2 0.699 4.661 3.960 0.003 0.000 0.320 126 G HA3 0.699 4.661 3.960 0.003 0.000 0.320 126 G C -0.840 174.153 174.900 0.156 0.000 1.245 126 G CA -0.512 44.641 45.100 0.089 0.000 0.935 126 G HN 0.494 nan 8.290 nan 0.000 0.476 127 V N 0.302 120.218 119.914 0.003 0.000 3.130 127 V HA 0.792 4.914 4.120 0.003 0.000 0.310 127 V C 0.373 176.320 176.094 -0.244 0.000 1.158 127 V CA -0.979 61.296 62.300 -0.041 0.000 1.029 127 V CB 1.813 33.602 31.823 -0.058 0.000 1.057 127 V HN 0.869 nan 8.190 nan 0.000 0.436 128 N N -0.202 118.421 118.700 -0.128 0.000 2.829 128 N HA -0.186 4.556 4.740 0.003 0.000 0.250 128 N C -0.800 174.560 175.510 -0.250 0.000 1.090 128 N CA 0.956 53.905 53.050 -0.168 0.000 0.781 128 N CB -1.627 36.750 38.487 -0.183 0.000 1.124 128 N HN 0.759 nan 8.380 nan 0.000 0.559 129 F N 1.069 120.986 119.950 -0.054 0.000 2.467 129 F HA 0.312 4.840 4.527 0.002 0.000 0.362 129 F C -1.253 174.523 175.800 -0.040 0.000 1.090 129 F CA -1.546 56.411 58.000 -0.071 0.000 1.202 129 F CB 0.275 39.196 39.000 -0.131 0.000 1.113 129 F HN -0.043 nan 8.300 nan 0.000 0.541 130 P HA -0.014 nan 4.420 nan 0.000 0.265 130 P C 0.570 177.910 177.300 0.066 0.000 1.193 130 P CA 0.175 63.320 63.100 0.076 0.000 0.765 130 P CB 0.732 32.465 31.700 0.056 0.000 0.823 131 S N 1.324 117.051 115.700 0.045 0.000 2.423 131 S HA -0.167 4.305 4.470 0.003 0.000 0.231 131 S C 1.098 175.701 174.600 0.006 0.000 1.014 131 S CA 1.345 59.563 58.200 0.031 0.000 0.965 131 S CB -0.684 62.533 63.200 0.028 0.000 0.785 131 S HN 0.562 nan 8.310 nan 0.000 0.495 132 D N 1.066 121.466 120.400 0.001 0.000 2.363 132 D HA 0.274 4.915 4.640 0.003 0.000 0.214 132 D C 0.843 177.119 176.300 -0.040 0.000 1.093 132 D CA -0.002 53.987 54.000 -0.018 0.000 0.837 132 D CB -0.516 40.278 40.800 -0.011 0.000 0.948 132 D HN 0.425 nan 8.370 nan 0.000 0.507 133 G N 1.228 110.003 108.800 -0.042 0.000 2.588 133 G HA2 0.343 4.305 3.960 0.003 0.000 0.281 133 G HA3 0.343 4.305 3.960 0.003 0.000 0.281 133 G C -1.555 173.236 174.900 -0.181 0.000 1.236 133 G CA -1.149 43.894 45.100 -0.095 0.000 0.969 133 G HN -0.117 nan 8.290 nan 0.000 0.504 134 P HA -0.043 nan 4.420 nan 0.000 0.223 134 P C 1.850 178.963 177.300 -0.312 0.000 1.151 134 P CA 0.308 63.189 63.100 -0.364 0.000 0.787 134 P CB 0.157 31.503 31.700 -0.590 0.000 0.788 135 V N -0.141 119.578 119.914 -0.325 0.000 2.255 135 V HA -0.168 3.953 4.120 0.003 0.000 0.243 135 V C 2.470 178.442 176.094 -0.204 0.000 1.038 135 V CA 1.671 63.793 62.300 -0.297 0.000 1.008 135 V CB -1.054 30.439 31.823 -0.550 0.000 0.645 135 V HN 0.028 nan 8.190 nan 0.000 0.449 136 M N -0.493 119.009 119.600 -0.164 0.000 2.476 136 M HA -0.015 4.467 4.480 0.003 0.000 0.262 136 M C 1.720 177.971 176.300 -0.081 0.000 1.079 136 M CA 1.178 56.429 55.300 -0.083 0.000 1.104 136 M CB -0.858 31.720 32.600 -0.036 0.000 1.409 136 M HN 0.339 nan 8.290 nan 0.000 0.467 137 Q N 0.404 120.141 119.800 -0.106 0.000 2.282 137 Q HA 0.150 4.491 4.340 0.003 0.000 0.206 137 Q C -0.145 175.784 176.000 -0.119 0.000 0.878 137 Q CA -0.000 55.744 55.803 -0.099 0.000 0.944 137 Q CB 0.349 29.033 28.738 -0.089 0.000 1.100 137 Q HN 0.445 nan 8.270 nan 0.000 0.509 138 K N 0.992 121.305 120.400 -0.144 0.000 3.257 138 K HA -0.160 4.162 4.320 0.003 0.000 0.270 138 K C 0.234 176.741 176.600 -0.155 0.000 0.984 138 K CA 0.262 56.448 56.287 -0.169 0.000 0.739 138 K CB -0.493 31.896 32.500 -0.185 0.000 1.351 138 K HN -0.034 nan 8.250 nan 0.000 0.463 139 K N -0.079 120.228 120.400 -0.155 0.000 2.373 139 K HA 0.032 4.353 4.320 0.003 0.000 0.202 139 K C 0.755 177.278 176.600 -0.128 0.000 1.025 139 K CA 0.534 56.741 56.287 -0.133 0.000 1.115 139 K CB 0.735 33.153 32.500 -0.136 0.000 0.858 139 K HN 0.574 nan 8.250 nan 0.000 0.525 140 T N -1.704 112.765 114.554 -0.141 0.000 2.922 140 T HA 0.544 4.896 4.350 0.003 0.000 0.285 140 T C 0.648 175.280 174.700 -0.113 0.000 1.005 140 T CA -0.674 61.351 62.100 -0.124 0.000 1.061 140 T CB 1.209 69.995 68.868 -0.137 0.000 1.007 140 T HN -0.022 nan 8.240 nan 0.000 0.502 141 M N 1.657 121.204 119.600 -0.089 0.000 3.114 141 M HA 0.443 4.925 4.480 0.003 0.000 0.386 141 M C 0.577 176.867 176.300 -0.016 0.000 1.417 141 M CA -0.521 54.753 55.300 -0.042 0.000 0.785 141 M CB 0.565 33.150 32.600 -0.024 0.000 1.413 141 M HN 1.250 nan 8.290 nan 0.000 0.498 142 G N 0.322 109.084 108.800 -0.063 0.000 2.699 142 G HA2 -0.151 3.811 3.960 0.003 0.000 0.686 142 G HA3 -0.151 3.811 3.960 0.003 0.000 0.686 142 G C -1.487 173.378 174.900 -0.057 0.000 1.301 142 G CA -1.163 43.931 45.100 -0.009 0.000 0.816 142 G HN 0.494 nan 8.290 nan 0.000 0.595 143 W N 0.916 122.308 121.300 0.154 0.000 2.313 143 W HA 0.556 5.220 4.660 0.006 0.000 0.328 143 W C 0.973 177.555 176.519 0.105 0.000 1.197 143 W CA -0.527 56.893 57.345 0.125 0.000 1.235 143 W CB 0.728 30.241 29.460 0.089 0.000 1.158 143 W HN 0.500 nan 8.180 nan 0.000 0.578 144 E N 3.440 123.855 120.200 0.359 0.000 2.404 144 E HA 0.050 4.402 4.350 0.003 0.000 0.261 144 E C -1.845 174.860 176.600 0.175 0.000 1.074 144 E CA -1.318 55.221 56.400 0.230 0.000 0.917 144 E CB -0.329 29.470 29.700 0.165 0.000 0.965 144 E HN 0.061 nan 8.360 nan 0.000 0.433 145 P HA -0.011 nan 4.420 nan 0.000 0.269 145 P C -0.471 176.820 177.300 -0.014 0.000 1.215 145 P CA -0.003 63.122 63.100 0.041 0.000 0.780 145 P CB 0.677 32.398 31.700 0.035 0.000 0.898 146 S N -0.038 115.616 115.700 -0.077 0.000 2.661 146 S HA 0.733 5.205 4.470 0.003 0.000 0.285 146 S C -0.880 173.646 174.600 -0.124 0.000 1.138 146 S CA -0.596 57.529 58.200 -0.124 0.000 0.855 146 S CB 1.381 64.439 63.200 -0.238 0.000 1.136 146 S HN 0.340 nan 8.310 nan 0.000 0.484 147 T N 1.296 115.781 114.554 -0.116 0.000 2.949 147 T HA 0.435 4.787 4.350 0.003 0.000 0.300 147 T C -1.106 173.556 174.700 -0.064 0.000 0.988 147 T CA -0.483 61.568 62.100 -0.083 0.000 0.993 147 T CB 1.293 70.119 68.868 -0.070 0.000 0.984 147 T HN 0.744 nan 8.240 nan 0.000 0.442 148 E N 2.600 122.734 120.200 -0.110 0.000 2.249 148 E HA 0.362 4.714 4.350 0.003 0.000 0.280 148 E C -0.226 176.254 176.600 -0.200 0.000 1.016 148 E CA -0.925 55.376 56.400 -0.167 0.000 0.830 148 E CB 0.788 30.349 29.700 -0.232 0.000 1.081 148 E HN 0.263 nan 8.360 nan 0.000 0.395 149 R N 5.067 125.407 120.500 -0.267 0.000 2.229 149 R HA 0.302 4.644 4.340 0.003 0.000 0.332 149 R C -1.531 174.447 176.300 -0.536 0.000 0.989 149 R CA -0.521 55.223 56.100 -0.593 0.000 0.842 149 R CB -0.088 30.007 30.300 -0.342 0.000 1.119 149 R HN 0.471 nan 8.270 nan 0.000 0.456 150 L N 5.838 126.610 121.223 -0.752 0.000 2.333 150 L HA 0.625 4.967 4.340 0.003 0.000 0.269 150 L C -0.766 175.860 176.870 -0.405 0.000 1.010 150 L CA -0.889 53.609 54.840 -0.571 0.000 0.818 150 L CB 1.487 43.140 42.059 -0.675 0.000 1.306 150 L HN 0.612 nan 8.230 nan 0.000 0.430 151 Y N -0.199 119.949 120.300 -0.254 0.000 2.624 151 Y HA 0.766 5.321 4.550 0.009 0.000 0.334 151 Y C -3.140 172.726 175.900 -0.055 0.000 1.155 151 Y CA -2.697 55.343 58.100 -0.099 0.000 1.046 151 Y CB 0.911 39.359 38.460 -0.019 0.000 1.316 151 Y HN 0.317 nan 8.280 nan 0.000 0.457 152 P HA 0.452 nan 4.420 nan 0.000 0.284 152 P C -1.270 176.080 177.300 0.084 0.000 1.253 152 P CA -0.315 62.754 63.100 -0.052 0.000 0.800 152 P CB 2.203 33.892 31.700 -0.018 0.000 0.961 153 R N 1.793 122.292 120.500 -0.001 0.000 2.561 153 R HA 0.248 4.590 4.340 0.003 0.000 0.266 153 R C -0.972 175.337 176.300 0.015 0.000 1.091 153 R CA -0.307 55.838 56.100 0.075 0.000 0.927 153 R CB 0.769 31.184 30.300 0.192 0.000 1.240 153 R HN 0.365 nan 8.270 nan 0.000 0.449 154 D N 2.421 122.837 120.400 0.026 0.000 2.945 154 D HA -0.152 4.490 4.640 0.003 0.000 0.225 154 D C 0.740 177.045 176.300 0.008 0.000 1.158 154 D CA 2.398 56.407 54.000 0.015 0.000 0.805 154 D CB -0.782 40.025 40.800 0.012 0.000 1.098 154 D HN 1.058 nan 8.370 nan 0.000 0.426 155 G N -2.121 106.681 108.800 0.003 0.000 2.168 155 G HA2 -0.193 3.769 3.960 0.003 0.000 0.263 155 G HA3 -0.193 3.769 3.960 0.003 0.000 0.263 155 G C 0.558 175.458 174.900 0.000 0.000 0.977 155 G CA 1.214 46.320 45.100 0.010 0.000 0.659 155 G HN 1.415 nan 8.290 nan 0.000 0.533 156 V N -3.264 116.615 119.914 -0.059 0.000 3.145 156 V HA 0.938 5.060 4.120 0.003 0.000 0.311 156 V C -0.005 175.898 176.094 -0.319 0.000 1.238 156 V CA -1.347 60.876 62.300 -0.128 0.000 1.066 156 V CB 1.994 33.814 31.823 -0.006 0.000 1.144 156 V HN 0.815 nan 8.190 nan 0.000 0.465 157 L N 1.528 122.500 121.223 -0.417 0.000 2.307 157 L HA 0.705 5.047 4.340 0.003 0.000 0.284 157 L C -0.240 176.503 176.870 -0.212 0.000 1.023 157 L CA -0.055 54.546 54.840 -0.398 0.000 0.810 157 L CB 1.097 42.842 42.059 -0.523 0.000 1.231 157 L HN 0.871 nan 8.230 nan 0.000 0.423 158 K N 3.309 123.435 120.400 -0.457 0.000 2.395 158 K HA 0.915 5.236 4.320 0.003 0.000 0.247 158 K C -0.809 175.457 176.600 -0.556 0.000 0.973 158 K CA -1.023 54.948 56.287 -0.527 0.000 0.828 158 K CB 2.239 34.331 32.500 -0.679 0.000 1.272 158 K HN 0.782 nan 8.250 nan 0.000 0.439 159 G N 1.162 109.786 108.800 -0.294 0.000 2.720 159 G HA2 0.513 4.475 3.960 0.003 0.000 0.295 159 G HA3 0.513 4.475 3.960 0.003 0.000 0.295 159 G C -1.642 173.190 174.900 -0.113 0.000 1.437 159 G CA -0.482 44.502 45.100 -0.193 0.000 0.886 159 G HN 0.421 nan 8.290 nan 0.000 0.509 160 E N -0.524 119.615 120.200 -0.101 0.000 2.343 160 E HA 0.755 5.107 4.350 0.003 0.000 0.270 160 E C -0.653 175.844 176.600 -0.173 0.000 0.895 160 E CA -0.588 55.744 56.400 -0.113 0.000 0.767 160 E CB 2.854 32.493 29.700 -0.101 0.000 1.248 160 E HN 0.525 nan 8.360 nan 0.000 0.440 161 I N 0.594 121.034 120.570 -0.215 0.000 2.692 161 I HA 0.322 4.494 4.170 0.003 0.000 0.293 161 I C -0.994 174.931 176.117 -0.320 0.000 1.200 161 I CA -0.863 60.279 61.300 -0.263 0.000 1.036 161 I CB 2.003 39.790 38.000 -0.354 0.000 1.258 161 I HN 0.464 nan 8.210 nan 0.000 0.421 162 H N 4.813 123.819 119.070 -0.106 0.000 2.741 162 H HA 0.387 4.946 4.556 0.005 0.000 0.282 162 H C -0.654 174.598 175.328 -0.126 0.000 1.122 162 H CA -0.307 55.688 56.048 -0.088 0.000 1.293 162 H CB 0.847 30.576 29.762 -0.056 0.000 1.415 162 H HN 0.342 nan 8.280 nan 0.000 0.472 163 K N 1.704 122.078 120.400 -0.043 0.000 2.211 163 K HA 0.860 5.182 4.320 0.003 0.000 0.237 163 K C -0.821 175.879 176.600 0.167 0.000 1.002 163 K CA -1.124 55.137 56.287 -0.043 0.000 0.885 163 K CB 1.896 34.161 32.500 -0.391 0.000 1.136 163 K HN 0.544 nan 8.250 nan 0.000 0.448 164 A N 1.514 124.532 122.820 0.330 0.000 2.488 164 A HA 0.457 4.779 4.320 0.003 0.000 0.295 164 A C -1.490 176.294 177.584 0.334 0.000 1.045 164 A CA -0.722 51.484 52.037 0.282 0.000 0.703 164 A CB 0.735 19.808 19.000 0.121 0.000 1.271 164 A HN 0.555 nan 8.150 nan 0.000 0.400 165 L N 2.238 123.543 121.223 0.137 0.000 2.307 165 L HA 0.402 4.744 4.340 0.003 0.000 0.282 165 L C 0.334 177.268 176.870 0.106 0.000 1.051 165 L CA -0.545 54.250 54.840 -0.076 0.000 0.804 165 L CB 1.588 43.521 42.059 -0.210 0.000 1.197 165 L HN 0.705 nan 8.230 nan 0.000 0.431 166 K N 3.626 124.046 120.400 0.034 0.000 2.270 166 K HA 0.420 4.742 4.320 0.003 0.000 0.276 166 K C -0.831 175.723 176.600 -0.077 0.000 1.023 166 K CA -0.253 55.996 56.287 -0.063 0.000 0.955 166 K CB 0.821 33.294 32.500 -0.045 0.000 0.975 166 K HN 0.406 nan 8.250 nan 0.000 0.471 167 L N 3.334 124.489 121.223 -0.114 0.000 2.322 167 L HA 0.217 4.559 4.340 0.003 0.000 0.279 167 L C 1.339 178.163 176.870 -0.078 0.000 1.036 167 L CA -0.495 54.297 54.840 -0.079 0.000 0.807 167 L CB 1.389 43.413 42.059 -0.059 0.000 1.226 167 L HN 0.612 nan 8.230 nan 0.000 0.433 168 K N 0.759 121.119 120.400 -0.067 0.000 2.074 168 K HA -0.158 4.164 4.320 0.003 0.000 0.209 168 K C 0.413 176.986 176.600 -0.045 0.000 1.048 168 K CA 1.479 57.735 56.287 -0.052 0.000 0.926 168 K CB 0.067 32.536 32.500 -0.052 0.000 0.713 168 K HN 0.614 nan 8.250 nan 0.000 0.444 169 D N 0.030 120.402 120.400 -0.046 0.000 2.325 169 D HA 0.115 4.757 4.640 0.003 0.000 0.234 169 D C 0.554 176.831 176.300 -0.037 0.000 1.122 169 D CA 0.461 54.439 54.000 -0.036 0.000 0.850 169 D CB 0.400 41.182 40.800 -0.031 0.000 0.921 169 D HN 0.348 nan 8.370 nan 0.000 0.513 170 G N -0.245 108.522 108.800 -0.055 0.000 2.699 170 G HA2 0.323 4.285 3.960 0.003 0.000 0.686 170 G HA3 0.323 4.285 3.960 0.003 0.000 0.686 170 G C 0.327 175.174 174.900 -0.089 0.000 1.301 170 G CA -0.507 44.550 45.100 -0.071 0.000 0.816 170 G HN 0.721 nan 8.290 nan 0.000 0.595 171 G N -0.138 108.579 108.800 -0.137 0.000 2.693 171 G HA2 0.302 4.264 3.960 0.003 0.000 0.226 171 G HA3 0.302 4.264 3.960 0.003 0.000 0.226 171 G C -0.364 174.350 174.900 -0.311 0.000 1.354 171 G CA 0.866 45.892 45.100 -0.123 0.000 0.873 171 G HN 2.141 nan 8.290 nan 0.000 0.562 172 H N -1.900 117.221 119.070 0.084 0.000 2.821 172 H HA 0.601 5.159 4.556 0.003 0.000 0.373 172 H C -1.122 174.321 175.328 0.192 0.000 1.165 172 H CA -0.402 55.714 56.048 0.114 0.000 1.154 172 H CB 1.938 31.755 29.762 0.091 0.000 1.765 172 H HN 0.732 nan 8.280 nan 0.000 0.549 173 Y N 2.943 123.352 120.300 0.182 0.000 2.328 173 Y HA 0.413 4.965 4.550 0.004 0.000 0.333 173 Y C -1.569 174.458 175.900 0.211 0.000 0.958 173 Y CA -1.039 57.161 58.100 0.166 0.000 1.167 173 Y CB 0.424 38.958 38.460 0.124 0.000 1.151 173 Y HN 0.477 nan 8.280 nan 0.000 0.470 174 L N 7.110 128.291 121.223 -0.070 0.000 2.334 174 L HA 0.725 5.067 4.340 0.003 0.000 0.277 174 L C -0.650 176.104 176.870 -0.193 0.000 1.075 174 L CA -1.149 53.655 54.840 -0.060 0.000 0.804 174 L CB 1.465 43.532 42.059 0.013 0.000 1.174 174 L HN 0.500 nan 8.230 nan 0.000 0.438 175 V N 2.835 122.701 119.914 -0.079 0.000 2.777 175 V HA 0.313 4.434 4.120 0.003 0.000 0.306 175 V C -0.970 175.121 176.094 -0.005 0.000 1.112 175 V CA -0.413 61.774 62.300 -0.188 0.000 0.917 175 V CB 2.246 33.786 31.823 -0.472 0.000 1.018 175 V HN 0.886 nan 8.190 nan 0.000 0.426 176 E N 4.985 125.162 120.200 -0.038 0.000 2.197 176 E HA 0.450 4.801 4.350 0.003 0.000 0.281 176 E C -1.721 174.926 176.600 0.079 0.000 0.995 176 E CA -0.552 55.852 56.400 0.007 0.000 0.808 176 E CB 1.101 30.780 29.700 -0.034 0.000 1.093 176 E HN 0.540 nan 8.360 nan 0.000 0.394 177 F N 3.116 122.913 119.950 -0.255 0.000 2.421 177 F HA 0.402 4.930 4.527 0.002 0.000 0.337 177 F C 0.151 175.823 175.800 -0.213 0.000 1.105 177 F CA -0.815 57.043 58.000 -0.237 0.000 1.049 177 F CB 1.511 40.357 39.000 -0.257 0.000 1.139 177 F HN 0.246 nan 8.300 nan 0.000 0.479 178 K N 2.510 122.873 120.400 -0.061 0.000 2.463 178 K HA 0.626 4.947 4.320 0.003 0.000 0.255 178 K C -0.989 175.529 176.600 -0.135 0.000 0.942 178 K CA -0.588 55.646 56.287 -0.088 0.000 0.814 178 K CB 2.089 34.536 32.500 -0.087 0.000 1.122 178 K HN 0.517 nan 8.250 nan 0.000 0.425 179 S N 2.249 117.835 115.700 -0.189 0.000 2.566 179 S HA 0.638 5.110 4.470 0.003 0.000 0.298 179 S C -0.652 173.645 174.600 -0.505 0.000 1.083 179 S CA -0.811 57.177 58.200 -0.354 0.000 0.978 179 S CB 1.106 64.007 63.200 -0.498 0.000 1.073 179 S HN 0.385 nan 8.310 nan 0.000 0.491 180 I N 1.897 122.134 120.570 -0.555 0.000 2.499 180 I HA 0.386 4.557 4.170 0.003 0.000 0.288 180 I C -1.647 174.214 176.117 -0.427 0.000 1.048 180 I CA -0.433 60.613 61.300 -0.423 0.000 1.062 180 I CB 1.178 39.071 38.000 -0.179 0.000 1.238 180 I HN 0.519 nan 8.210 nan 0.000 0.426 181 Y N 6.136 126.484 120.300 0.080 0.000 2.328 181 Y HA 0.726 5.272 4.550 -0.008 0.000 0.337 181 Y C -0.396 175.681 175.900 0.294 0.000 0.966 181 Y CA -0.998 57.247 58.100 0.241 0.000 1.136 181 Y CB 1.559 40.092 38.460 0.122 0.000 1.170 181 Y HN 0.399 nan 8.280 nan 0.000 0.470 182 M N 3.233 123.113 119.600 0.468 0.000 2.018 182 M HA 0.589 5.071 4.480 0.003 0.000 0.311 182 M C -0.138 176.332 176.300 0.282 0.000 0.928 182 M CA -0.483 55.019 55.300 0.336 0.000 0.911 182 M CB 1.463 34.165 32.600 0.171 0.000 1.447 182 M HN 0.674 nan 8.290 nan 0.000 0.407 183 A N 2.654 125.587 122.820 0.188 0.000 2.531 183 A HA 0.185 4.507 4.320 0.003 0.000 0.236 183 A C 0.995 178.572 177.584 -0.011 0.000 1.062 183 A CA 0.014 52.002 52.037 -0.082 0.000 0.760 183 A CB 0.350 19.087 19.000 -0.438 0.000 0.995 183 A HN 0.949 nan 8.150 nan 0.000 0.501 184 K N 0.362 120.733 120.400 -0.049 0.000 2.148 184 K HA -0.087 4.235 4.320 0.003 0.000 0.204 184 K C 0.733 177.313 176.600 -0.034 0.000 1.050 184 K CA 1.499 57.763 56.287 -0.039 0.000 0.942 184 K CB 0.021 32.485 32.500 -0.060 0.000 0.724 184 K HN 0.634 nan 8.250 nan 0.000 0.446 185 K N 1.123 121.490 120.400 -0.055 0.000 2.397 185 K HA 0.254 4.575 4.320 0.003 0.000 0.253 185 K C -2.853 173.722 176.600 -0.041 0.000 0.932 185 K CA -2.408 53.858 56.287 -0.035 0.000 0.795 185 K CB 1.782 34.262 32.500 -0.034 0.000 1.159 185 K HN -0.324 nan 8.250 nan 0.000 0.424 186 P HA -0.098 nan 4.420 nan 0.000 0.260 186 P C -0.743 176.566 177.300 0.016 0.000 1.185 186 P CA -0.234 62.892 63.100 0.042 0.000 0.763 186 P CB 0.472 32.209 31.700 0.062 0.000 0.776 187 V N 1.024 120.945 119.914 0.011 0.000 3.166 187 V HA 0.457 4.579 4.120 0.003 0.000 0.317 187 V C -0.025 176.147 176.094 0.131 0.000 1.136 187 V CA -1.219 61.076 62.300 -0.009 0.000 1.035 187 V CB 1.121 32.847 31.823 -0.162 0.000 1.110 187 V HN 0.294 nan 8.190 nan 0.000 0.450 188 Q N 0.830 120.679 119.800 0.082 0.000 2.330 188 Q HA 0.422 4.764 4.340 0.003 0.000 0.279 188 Q C -0.907 175.187 176.000 0.158 0.000 1.024 188 Q CA 0.235 56.093 55.803 0.092 0.000 0.900 188 Q CB 0.813 29.572 28.738 0.034 0.000 1.221 188 Q HN 0.560 nan 8.270 nan 0.000 0.396 189 L N 4.726 125.993 121.223 0.073 0.000 2.334 189 L HA 0.543 4.885 4.340 0.003 0.000 0.275 189 L C -1.872 174.967 176.870 -0.052 0.000 1.036 189 L CA -2.071 52.752 54.840 -0.027 0.000 0.807 189 L CB 1.124 43.124 42.059 -0.097 0.000 1.231 189 L HN 0.559 nan 8.230 nan 0.000 0.438 190 P HA 0.233 nan 4.420 nan 0.000 0.279 190 P C -0.313 176.978 177.300 -0.015 0.000 1.282 190 P CA -0.320 62.706 63.100 -0.123 0.000 0.788 190 P CB 0.916 32.413 31.700 -0.338 0.000 1.139 191 G N -1.260 107.567 108.800 0.045 0.000 2.630 191 G HA2 0.198 4.159 3.960 0.003 0.000 0.223 191 G HA3 0.198 4.159 3.960 0.003 0.000 0.223 191 G C -1.080 173.985 174.900 0.275 0.000 1.434 191 G CA -0.556 44.636 45.100 0.154 0.000 1.057 191 G HN 0.478 nan 8.290 nan 0.000 0.570 192 Y N 1.232 121.633 120.300 0.168 0.000 2.496 192 Y HA 0.427 4.979 4.550 0.003 0.000 0.334 192 Y C -0.077 175.965 175.900 0.236 0.000 1.080 192 Y CA 0.192 58.388 58.100 0.161 0.000 1.355 192 Y CB -0.076 38.443 38.460 0.098 0.000 1.193 192 Y HN 0.533 nan 8.280 nan 0.000 0.523 193 Y N 3.130 123.275 120.300 -0.258 0.000 2.853 193 Y HA 0.646 5.196 4.550 -0.001 0.000 0.326 193 Y C -2.472 173.135 175.900 -0.489 0.000 1.384 193 Y CA -2.364 55.641 58.100 -0.157 0.000 1.077 193 Y CB 0.803 39.239 38.460 -0.040 0.000 1.395 193 Y HN 0.366 nan 8.280 nan 0.000 0.451 194 Y N 0.110 120.235 120.300 -0.291 0.000 2.499 194 Y HA 0.711 5.264 4.550 0.006 0.000 0.347 194 Y C -0.981 174.673 175.900 -0.410 0.000 0.987 194 Y CA -1.307 56.567 58.100 -0.376 0.000 1.044 194 Y CB 2.578 40.935 38.460 -0.171 0.000 1.245 194 Y HN 0.554 nan 8.280 nan 0.000 0.461 195 V N 3.194 122.952 119.914 -0.260 0.000 2.444 195 V HA 0.288 4.410 4.120 0.003 0.000 0.294 195 V C -0.913 175.092 176.094 -0.148 0.000 1.022 195 V CA -1.007 61.159 62.300 -0.223 0.000 0.850 195 V CB 1.505 33.147 31.823 -0.302 0.000 0.992 195 V HN 0.678 nan 8.190 nan 0.000 0.426 196 D N 3.043 123.373 120.400 -0.117 0.000 2.264 196 D HA 0.559 5.201 4.640 0.003 0.000 0.250 196 D C -0.182 176.053 176.300 -0.109 0.000 1.113 196 D CA 0.199 54.138 54.000 -0.103 0.000 0.871 196 D CB 1.853 42.605 40.800 -0.079 0.000 1.167 196 D HN 0.512 nan 8.370 nan 0.000 0.447 197 S N 1.423 117.055 115.700 -0.113 0.000 2.570 197 S HA 0.582 5.054 4.470 0.003 0.000 0.286 197 S C -0.487 174.072 174.600 -0.069 0.000 1.099 197 S CA -0.920 57.214 58.200 -0.111 0.000 0.913 197 S CB 2.665 65.766 63.200 -0.166 0.000 1.085 197 S HN 0.375 nan 8.310 nan 0.000 0.480 198 K N 1.807 122.186 120.400 -0.034 0.000 2.615 198 K HA 0.523 4.845 4.320 0.003 0.000 0.249 198 K C -2.139 174.498 176.600 0.062 0.000 0.977 198 K CA -0.615 55.691 56.287 0.033 0.000 0.833 198 K CB 1.088 33.634 32.500 0.076 0.000 1.208 198 K HN 0.465 nan 8.250 nan 0.000 0.443 199 L N 4.017 125.299 121.223 0.099 0.000 2.313 199 L HA 0.558 4.900 4.340 0.003 0.000 0.283 199 L C -1.519 175.516 176.870 0.275 0.000 1.013 199 L CA 0.069 55.004 54.840 0.158 0.000 0.816 199 L CB 1.433 43.563 42.059 0.117 0.000 1.236 199 L HN 0.602 nan 8.230 nan 0.000 0.419 200 D N 5.765 126.344 120.400 0.298 0.000 2.498 200 D HA 0.389 5.030 4.640 0.003 0.000 0.247 200 D C -0.414 176.072 176.300 0.310 0.000 1.070 200 D CA -0.229 53.951 54.000 0.299 0.000 0.842 200 D CB 2.507 43.475 40.800 0.280 0.000 1.361 200 D HN 0.293 nan 8.370 nan 0.000 0.484 201 I N 2.027 122.776 120.570 0.298 0.000 2.352 201 I HA 0.053 4.225 4.170 0.003 0.000 0.290 201 I C 1.795 178.031 176.117 0.198 0.000 1.036 201 I CA 0.060 61.523 61.300 0.271 0.000 1.336 201 I CB 0.617 38.798 38.000 0.301 0.000 1.407 201 I HN 0.429 nan 8.210 nan 0.000 0.497 202 T N 0.953 115.597 114.554 0.149 0.000 3.015 202 T HA 0.181 4.532 4.350 0.003 0.000 0.250 202 T C 0.598 175.310 174.700 0.020 0.000 1.057 202 T CA 0.233 62.384 62.100 0.085 0.000 1.066 202 T CB 0.268 69.181 68.868 0.076 0.000 0.959 202 T HN 0.625 nan 8.240 nan 0.000 0.488 203 S N 0.604 116.301 115.700 -0.005 0.000 2.587 203 S HA 0.650 5.122 4.470 0.003 0.000 0.269 203 S C -1.520 172.977 174.600 -0.171 0.000 1.154 203 S CA -1.001 57.118 58.200 -0.134 0.000 0.824 203 S CB 1.800 64.910 63.200 -0.150 0.000 1.118 203 S HN 1.001 nan 8.310 nan 0.000 0.462 204 H N -1.144 117.735 119.070 -0.318 0.000 3.043 204 H HA 0.650 5.208 4.556 0.003 0.000 0.317 204 H C -0.888 174.172 175.328 -0.447 0.000 1.321 204 H CA -0.823 54.918 56.048 -0.511 0.000 1.243 204 H CB -0.046 29.136 29.762 -0.967 0.000 1.924 204 H HN 0.743 nan 8.280 nan 0.000 0.527 205 N N 0.452 118.973 118.700 -0.298 0.000 2.366 205 N HA 0.047 4.788 4.740 0.003 0.000 0.277 205 N C 0.931 176.364 175.510 -0.129 0.000 1.275 205 N CA -0.102 52.818 53.050 -0.216 0.000 0.964 205 N CB 0.560 38.951 38.487 -0.159 0.000 1.167 205 N HN 0.957 nan 8.380 nan 0.000 0.568 206 E N -1.256 118.898 120.200 -0.076 0.000 2.110 206 E HA -0.222 4.130 4.350 0.003 0.000 0.193 206 E C -0.070 176.558 176.600 0.045 0.000 0.988 206 E CA 1.715 58.112 56.400 -0.005 0.000 0.804 206 E CB -0.087 29.609 29.700 -0.008 0.000 0.745 206 E HN 0.758 nan 8.360 nan 0.000 0.458 207 D N -1.834 118.577 120.400 0.018 0.000 2.424 207 D HA -0.070 4.572 4.640 0.003 0.000 0.220 207 D C -0.519 175.856 176.300 0.125 0.000 1.150 207 D CA -0.554 53.487 54.000 0.069 0.000 0.831 207 D CB -0.494 40.314 40.800 0.013 0.000 0.981 207 D HN 0.245 nan 8.370 nan 0.000 0.500 208 Y N 0.237 120.456 120.300 -0.134 0.000 3.589 208 Y HA -0.295 4.257 4.550 0.003 0.000 0.218 208 Y C 1.599 177.347 175.900 -0.254 0.000 1.234 208 Y CA 0.942 58.884 58.100 -0.263 0.000 1.576 208 Y CB -2.598 35.691 38.460 -0.284 0.000 1.487 208 Y HN 0.321 nan 8.280 nan 0.000 0.616 209 T N -3.107 111.398 114.554 -0.082 0.000 3.081 209 T HA 0.345 4.697 4.350 0.003 0.000 0.255 209 T C 0.492 175.123 174.700 -0.115 0.000 1.113 209 T CA 0.627 62.691 62.100 -0.059 0.000 1.082 209 T CB 0.493 69.352 68.868 -0.016 0.000 0.939 209 T HN 0.316 nan 8.240 nan 0.000 0.506 210 I N 1.327 121.775 120.570 -0.203 0.000 2.534 210 I HA 0.590 4.762 4.170 0.003 0.000 0.288 210 I C -1.371 174.545 176.117 -0.335 0.000 1.077 210 I CA -1.309 59.861 61.300 -0.217 0.000 1.051 210 I CB 2.662 40.575 38.000 -0.146 0.000 1.234 210 I HN -0.138 nan 8.210 nan 0.000 0.425 211 V N 4.951 124.637 119.914 -0.381 0.000 2.808 211 V HA 0.427 4.549 4.120 0.003 0.000 0.308 211 V C -0.644 175.324 176.094 -0.210 0.000 1.099 211 V CA -0.696 61.339 62.300 -0.442 0.000 0.920 211 V CB 2.493 33.710 31.823 -1.011 0.000 1.014 211 V HN 0.687 nan 8.190 nan 0.000 0.425 212 E N 2.634 122.770 120.200 -0.107 0.000 2.227 212 E HA 0.693 5.045 4.350 0.003 0.000 0.268 212 E C -1.246 175.414 176.600 0.101 0.000 0.907 212 E CA -0.769 55.631 56.400 -0.000 0.000 0.786 212 E CB 2.640 32.334 29.700 -0.010 0.000 1.191 212 E HN 0.650 nan 8.360 nan 0.000 0.411 213 Q N 1.229 121.132 119.800 0.172 0.000 2.451 213 Q HA 0.476 4.817 4.340 0.003 0.000 0.281 213 Q C -1.628 174.541 176.000 0.283 0.000 1.099 213 Q CA -1.011 54.949 55.803 0.261 0.000 0.806 213 Q CB 2.722 31.661 28.738 0.336 0.000 1.419 213 Q HN 0.529 nan 8.270 nan 0.000 0.427 214 Y N 0.274 120.664 120.300 0.150 0.000 2.457 214 Y HA 0.420 4.973 4.550 0.005 0.000 0.343 214 Y C -1.501 174.471 175.900 0.119 0.000 0.994 214 Y CA -0.492 57.678 58.100 0.117 0.000 1.031 214 Y CB 1.956 40.471 38.460 0.092 0.000 1.246 214 Y HN 0.681 nan 8.280 nan 0.000 0.449 215 E N 6.092 125.916 120.200 -0.626 0.000 2.292 215 E HA 0.406 4.757 4.350 0.003 0.000 0.272 215 E C -1.698 174.534 176.600 -0.614 0.000 0.881 215 E CA -1.058 55.089 56.400 -0.421 0.000 0.754 215 E CB 1.756 31.354 29.700 -0.171 0.000 1.201 215 E HN 0.803 nan 8.360 nan 0.000 0.425 216 R N 2.543 122.863 120.500 -0.300 0.000 2.494 216 R HA 0.764 5.105 4.340 0.003 0.000 0.305 216 R C -1.760 174.488 176.300 -0.087 0.000 0.959 216 R CA -0.359 55.655 56.100 -0.144 0.000 0.864 216 R CB 1.717 32.037 30.300 0.034 0.000 1.159 216 R HN 0.470 nan 8.270 nan 0.000 0.446 217 A N 3.906 126.682 122.820 -0.073 0.000 2.488 217 A HA 0.485 4.807 4.320 0.003 0.000 0.298 217 A C -1.557 175.979 177.584 -0.081 0.000 1.044 217 A CA -0.756 51.229 52.037 -0.086 0.000 0.693 217 A CB 1.751 20.685 19.000 -0.110 0.000 1.272 217 A HN 0.796 nan 8.150 nan 0.000 0.402 218 E N 0.954 121.091 120.200 -0.105 0.000 2.290 218 E HA 0.520 4.872 4.350 0.003 0.000 0.274 218 E C -0.150 176.346 176.600 -0.173 0.000 0.889 218 E CA -0.826 55.501 56.400 -0.123 0.000 0.760 218 E CB 2.337 31.998 29.700 -0.064 0.000 1.206 218 E HN 0.851 nan 8.360 nan 0.000 0.419 219 G N 2.136 110.761 108.800 -0.292 0.000 2.425 219 G HA2 0.670 4.631 3.960 0.003 0.000 0.302 219 G HA3 0.670 4.631 3.960 0.003 0.000 0.302 219 G C -0.383 174.469 174.900 -0.081 0.000 1.159 219 G CA -0.390 44.582 45.100 -0.214 0.000 0.865 219 G HN 0.555 nan 8.290 nan 0.000 0.515 220 R N -0.043 120.497 120.500 0.067 0.000 2.712 220 R HA 0.331 4.673 4.340 0.003 0.000 0.272 220 R C -1.131 175.240 176.300 0.117 0.000 1.032 220 R CA -1.058 55.053 56.100 0.018 0.000 0.874 220 R CB 0.821 31.134 30.300 0.022 0.000 1.256 220 R HN 0.498 nan 8.270 nan 0.000 0.468 221 H N 0.717 119.917 119.070 0.217 0.000 2.671 221 H HA 0.061 4.619 4.556 0.003 0.000 0.372 221 H C 0.047 175.538 175.328 0.271 0.000 1.227 221 H CA 0.111 56.328 56.048 0.281 0.000 1.426 221 H CB 0.449 30.337 29.762 0.211 0.000 1.480 221 H HN 0.430 nan 8.280 nan 0.000 0.611 222 H N 1.674 120.995 119.070 0.419 0.000 3.038 222 H HA -0.089 4.468 4.556 0.002 0.000 0.338 222 H C 1.075 176.453 175.328 0.083 0.000 1.041 222 H CA 0.215 56.344 56.048 0.136 0.000 1.394 222 H CB 0.678 30.547 29.762 0.178 0.000 1.357 222 H HN 0.484 nan 8.280 nan 0.000 0.600 223 L N 4.531 125.557 121.223 -0.327 0.000 2.362 223 L HA -0.153 4.189 4.340 0.003 0.000 0.219 223 L C 1.943 179.032 176.870 0.366 0.000 1.134 223 L CA 0.874 55.694 54.840 -0.032 0.000 0.807 223 L CB -0.272 41.680 42.059 -0.178 0.000 0.927 223 L HN 0.607 nan 8.230 nan 0.000 0.447 224 F N -0.477 119.691 119.950 0.363 0.000 2.797 224 F HA 0.135 4.664 4.527 0.004 0.000 0.302 224 F C 1.158 177.048 175.800 0.149 0.000 1.130 224 F CA -0.658 57.489 58.000 0.245 0.000 1.387 224 F CB 0.331 39.478 39.000 0.245 0.000 1.107 224 F HN 0.008 nan 8.300 nan 0.000 0.577 225 L N 0.000 121.425 121.223 0.336 0.000 2.949 225 L HA 0.000 4.342 4.340 0.003 0.000 0.249 225 L CA 0.000 54.939 54.840 0.165 0.000 0.813 225 L CB 0.000 42.132 42.059 0.122 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502