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 2avw_1_E DATA FIRST_RESID 42 DATA SEQUENCE EVTPYXVTSV WTKGVTPPAN FTQGEDVFHA PYVANQGWYD ITKTFNGKDD DATA SEQUENCE LLAGAATAGN MLHWWFDQNK DQIKRYLEEH PEKQKINFNG EQMFDVKEAI DATA SEQUENCE DTKNHQLDSK LFEYFKEKAF PYLSTKHLGV FPDHVIDMFI NGYRLSLTNH DATA SEQUENCE GPTPVKEGSK DPRGGIFDAV FTRGDQSKLL TSRHDFKEKN LKEISDLIKK DATA SEQUENCE ELTEGKALGL SHTYANVRIN HVINLWGADF DSNGNLKAIY VTDSDSNASI DATA SEQUENCE GMKKYFVGVN SAGKVAISAK EIKEDNIGAQ VLGLFTLSTG QDSWNQT 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 42 E HA 0.000 nan 4.350 nan 0.000 0.291 42 E C 0.000 176.680 176.600 0.133 0.000 1.382 42 E CA 0.000 56.502 56.400 0.170 0.000 0.976 42 E CB 0.000 29.814 29.700 0.190 0.000 0.812 43 V N 2.500 122.492 119.914 0.131 0.000 2.644 43 V HA 0.658 4.778 4.120 -0.000 0.000 0.295 43 V C 0.146 176.310 176.094 0.117 0.000 1.053 43 V CA 0.107 62.451 62.300 0.073 0.000 0.987 43 V CB 1.575 33.364 31.823 -0.056 0.000 1.006 43 V HN 0.733 nan 8.190 nan 0.000 0.472 44 T N 5.163 119.740 114.554 0.038 0.000 4.058 44 T HA 0.294 4.644 4.350 -0.000 0.000 0.297 44 T C -2.946 171.574 174.700 -0.300 0.000 0.675 44 T CA -0.725 61.334 62.100 -0.068 0.000 0.974 44 T CB 0.992 69.791 68.868 -0.114 0.000 1.115 44 T HN 0.450 nan 8.240 nan 0.000 0.480 45 P HA 0.314 nan 4.420 nan 0.000 0.269 45 P C -0.648 176.375 177.300 -0.462 0.000 1.215 45 P CA -0.098 62.890 63.100 -0.187 0.000 0.780 45 P CB 0.370 32.053 31.700 -0.029 0.000 0.898 49 T N -1.361 113.205 114.554 0.020 0.000 3.015 49 T HA 0.476 4.826 4.350 -0.000 0.000 0.250 49 T C 0.586 175.431 174.700 0.243 0.000 1.057 49 T CA 0.625 62.803 62.100 0.130 0.000 1.066 49 T CB 0.307 69.222 68.868 0.077 0.000 0.959 49 T HN 2.009 nan 8.240 nan 0.000 0.488 50 S N -0.421 115.405 115.700 0.212 0.000 2.586 50 S HA 0.609 5.079 4.470 -0.000 0.000 0.277 50 S C -1.804 172.912 174.600 0.195 0.000 1.131 50 S CA -0.846 57.523 58.200 0.282 0.000 0.848 50 S CB 1.741 65.082 63.200 0.235 0.000 1.091 50 S HN 0.314 nan 8.310 nan 0.000 0.453 51 V N 1.690 121.731 119.914 0.213 0.000 2.668 51 V HA 0.617 4.737 4.120 -0.000 0.000 0.304 51 V C -1.407 174.714 176.094 0.044 0.000 1.071 51 V CA -0.427 61.961 62.300 0.147 0.000 0.894 51 V CB 1.465 33.352 31.823 0.107 0.000 1.008 51 V HN 0.960 nan 8.190 nan 0.000 0.425 52 W N 1.165 122.504 121.300 0.064 0.000 2.655 52 W HA 0.619 5.279 4.660 -0.000 0.000 0.358 52 W C 0.623 177.209 176.519 0.112 0.000 1.100 52 W CA -0.509 56.882 57.345 0.077 0.000 1.195 52 W CB 1.382 30.865 29.460 0.038 0.000 1.403 52 W HN 0.416 nan 8.180 nan 0.000 0.589 53 T N 2.934 117.721 114.554 0.388 0.000 2.902 53 T HA -0.023 4.327 4.350 -0.000 0.000 0.301 53 T C 0.302 175.241 174.700 0.399 0.000 1.012 53 T CA -0.214 62.071 62.100 0.308 0.000 1.151 53 T CB 0.167 69.221 68.868 0.311 0.000 0.946 53 T HN 0.219 nan 8.240 nan 0.000 0.542 54 K N 2.178 122.811 120.400 0.389 0.000 2.530 54 K HA 0.057 4.376 4.320 -0.000 0.000 0.280 54 K C 1.337 178.265 176.600 0.548 0.000 1.004 54 K CA 1.079 57.620 56.287 0.425 0.000 1.071 54 K CB -0.333 32.428 32.500 0.436 0.000 0.876 54 K HN 0.927 nan 8.250 nan 0.000 0.487 55 G N 2.063 111.083 108.800 0.367 0.000 2.179 55 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.260 55 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.260 55 G C -0.133 174.965 174.900 0.330 0.000 0.977 55 G CA 0.196 45.489 45.100 0.322 0.000 0.641 55 G HN 0.530 nan 8.290 nan 0.000 0.533 56 V N 1.312 121.441 119.914 0.358 0.000 2.472 56 V HA 0.607 4.727 4.120 -0.000 0.000 0.290 56 V C 0.541 176.709 176.094 0.124 0.000 1.037 56 V CA 0.012 62.497 62.300 0.308 0.000 0.908 56 V CB 1.813 33.898 31.823 0.437 0.000 0.985 56 V HN 0.236 nan 8.190 nan 0.000 0.454 57 T N 7.323 121.907 114.554 0.049 0.000 2.762 57 T HA 0.299 4.649 4.350 -0.000 0.000 0.303 57 T C -2.527 171.975 174.700 -0.331 0.000 0.977 57 T CA -1.092 60.938 62.100 -0.116 0.000 0.961 57 T CB 0.964 69.797 68.868 -0.058 0.000 0.944 57 T HN 0.429 nan 8.240 nan 0.000 0.481 58 P HA 0.087 nan 4.420 nan 0.000 0.258 58 P C -2.324 174.593 177.300 -0.637 0.000 1.172 58 P CA -0.822 61.479 63.100 -1.332 0.000 0.762 58 P CB -0.391 30.302 31.700 -1.679 0.000 0.764 59 P HA 0.032 nan 4.420 nan 0.000 0.265 59 P C -0.022 177.188 177.300 -0.151 0.000 1.187 59 P CA 0.469 63.399 63.100 -0.283 0.000 0.766 59 P CB 0.497 31.904 31.700 -0.488 0.000 0.820 60 A N 2.680 125.428 122.820 -0.120 0.000 2.631 60 A HA 0.136 4.456 4.320 -0.000 0.000 0.294 60 A C 0.550 178.109 177.584 -0.042 0.000 1.156 60 A CA -0.252 51.760 52.037 -0.042 0.000 0.963 60 A CB -0.631 18.334 19.000 -0.060 0.000 1.202 60 A HN 0.618 nan 8.150 nan 0.000 0.523 61 N N -0.775 117.852 118.700 -0.122 0.000 2.365 61 N HA 0.162 4.902 4.740 -0.000 0.000 0.257 61 N C -0.671 174.701 175.510 -0.230 0.000 1.287 61 N CA -0.342 52.624 53.050 -0.140 0.000 0.882 61 N CB -0.248 38.152 38.487 -0.145 0.000 1.250 61 N HN 0.123 nan 8.380 nan 0.000 0.507 62 F N 1.610 121.421 119.950 -0.231 0.000 2.553 62 F HA 0.278 4.805 4.527 -0.000 0.000 0.356 62 F C 1.361 176.854 175.800 -0.512 0.000 1.142 62 F CA 0.808 58.502 58.000 -0.509 0.000 1.322 62 F CB 0.972 39.599 39.000 -0.622 0.000 1.126 62 F HN -0.054 nan 8.300 nan 0.000 0.599 63 T N 2.464 116.691 114.554 -0.544 0.000 2.982 63 T HA 0.234 4.584 4.350 -0.000 0.000 0.321 63 T C -1.317 173.316 174.700 -0.112 0.000 1.229 63 T CA -0.843 61.129 62.100 -0.213 0.000 1.044 63 T CB 1.257 70.016 68.868 -0.182 0.000 1.184 63 T HN 0.470 nan 8.240 nan 0.000 0.477 64 Q N 2.781 122.793 119.800 0.354 0.000 2.286 64 Q HA 0.527 4.867 4.340 -0.000 0.000 0.265 64 Q C 0.656 176.815 176.000 0.266 0.000 1.080 64 Q CA 0.419 56.514 55.803 0.487 0.000 0.906 64 Q CB 0.203 29.168 28.738 0.377 0.000 1.227 64 Q HN 0.862 nan 8.270 nan 0.000 0.409 65 G N 3.011 112.002 108.800 0.318 0.000 2.508 65 G HA2 0.072 4.032 3.960 -0.000 0.000 0.278 65 G HA3 0.072 4.032 3.960 -0.000 0.000 0.278 65 G C 0.224 175.269 174.900 0.243 0.000 1.389 65 G CA -0.326 44.977 45.100 0.338 0.000 1.050 65 G HN 0.724 nan 8.290 nan 0.000 0.522 66 E N -0.158 120.162 120.200 0.199 0.000 2.072 66 E HA -0.044 4.305 4.350 -0.000 0.000 0.190 66 E C 1.096 177.775 176.600 0.131 0.000 0.982 66 E CA 1.464 57.947 56.400 0.137 0.000 0.803 66 E CB 0.004 29.767 29.700 0.104 0.000 0.755 66 E HN 0.536 nan 8.360 nan 0.000 0.453 67 D N -0.621 119.868 120.400 0.149 0.000 2.498 67 D HA 0.150 4.790 4.640 -0.000 0.000 0.223 67 D C -0.242 176.173 176.300 0.191 0.000 1.125 67 D CA 0.013 54.096 54.000 0.137 0.000 0.835 67 D CB 1.704 42.565 40.800 0.102 0.000 1.086 67 D HN -0.086 nan 8.370 nan 0.000 0.510 68 V N 0.051 120.125 119.914 0.267 0.000 3.147 68 V HA 0.388 4.508 4.120 -0.000 0.000 0.299 68 V C -1.843 174.549 176.094 0.497 0.000 1.302 68 V CA -1.144 61.369 62.300 0.356 0.000 1.015 68 V CB 2.075 34.098 31.823 0.333 0.000 1.086 68 V HN -0.063 nan 8.190 nan 0.000 0.437 69 F N 6.270 126.404 119.950 0.307 0.000 2.444 69 F HA 0.719 5.245 4.527 -0.000 0.000 0.360 69 F C 0.124 176.199 175.800 0.457 0.000 1.106 69 F CA 0.376 58.552 58.000 0.292 0.000 1.170 69 F CB -0.070 39.029 39.000 0.166 0.000 1.113 69 F HN 0.811 nan 8.300 nan 0.000 0.521 70 H N 2.938 122.036 119.070 0.047 0.000 2.977 70 H HA 0.852 5.408 4.556 -0.000 0.000 0.350 70 H C -1.906 173.250 175.328 -0.288 0.000 1.238 70 H CA -1.429 54.662 56.048 0.071 0.000 1.124 70 H CB 1.351 31.159 29.762 0.077 0.000 1.866 70 H HN 0.597 nan 8.280 nan 0.000 0.550 71 A N 2.098 124.581 122.820 -0.561 0.000 2.340 71 A HA 0.496 4.816 4.320 -0.000 0.000 0.297 71 A C -2.980 174.517 177.584 -0.146 0.000 1.195 71 A CA -1.913 49.676 52.037 -0.747 0.000 0.769 71 A CB 0.473 18.511 19.000 -1.603 0.000 1.163 71 A HN 0.579 nan 8.150 nan 0.000 0.472 72 P HA -0.065 nan 4.420 nan 0.000 0.263 72 P C -0.370 177.062 177.300 0.220 0.000 1.175 72 P CA 0.561 63.758 63.100 0.162 0.000 0.761 72 P CB 0.066 31.820 31.700 0.090 0.000 0.794 73 Y N 3.989 124.374 120.300 0.141 0.000 2.712 73 Y HA 0.198 4.748 4.550 -0.000 0.000 0.333 73 Y C -0.344 175.442 175.900 -0.189 0.000 1.225 73 Y CA 0.381 58.443 58.100 -0.063 0.000 1.499 73 Y CB 0.350 38.692 38.460 -0.198 0.000 1.288 73 Y HN 0.078 nan 8.280 nan 0.000 0.575 74 V N 6.566 125.829 119.914 -1.084 0.000 2.612 74 V HA 0.531 4.651 4.120 -0.000 0.000 0.301 74 V C -0.026 175.293 176.094 -1.291 0.000 1.059 74 V CA -0.844 60.911 62.300 -0.908 0.000 0.886 74 V CB 1.066 32.653 31.823 -0.394 0.000 1.007 74 V HN 1.066 nan 8.190 nan 0.000 0.426 75 A N 3.731 125.902 122.820 -1.082 0.000 2.429 75 A HA 0.383 4.703 4.320 -0.000 0.000 0.242 75 A C 1.086 178.376 177.584 -0.491 0.000 1.088 75 A CA 0.366 51.948 52.037 -0.758 0.000 0.784 75 A CB -0.234 18.545 19.000 -0.368 0.000 1.038 75 A HN 1.195 nan 8.150 nan 0.000 0.501 76 N N -0.652 117.828 118.700 -0.367 0.000 2.693 76 N HA -0.151 4.589 4.740 -0.000 0.000 0.249 76 N C 0.243 175.629 175.510 -0.207 0.000 1.119 76 N CA 1.231 54.150 53.050 -0.219 0.000 0.717 76 N CB -0.520 37.886 38.487 -0.134 0.000 1.071 76 N HN 0.711 nan 8.380 nan 0.000 0.555 77 Q N -0.850 118.759 119.800 -0.318 0.000 2.319 77 Q HA 0.221 4.561 4.340 -0.000 0.000 0.202 77 Q C 1.706 177.714 176.000 0.013 0.000 0.896 77 Q CA 0.944 56.666 55.803 -0.135 0.000 0.942 77 Q CB 0.504 29.202 28.738 -0.067 0.000 1.083 77 Q HN 0.638 nan 8.270 nan 0.000 0.510 78 G N 0.607 109.355 108.800 -0.087 0.000 2.234 78 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.235 78 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.235 78 G C -0.113 174.852 174.900 0.108 0.000 0.997 78 G CA 0.205 45.386 45.100 0.134 0.000 0.623 78 G HN 0.269 nan 8.290 nan 0.000 0.514 79 W N -0.040 120.965 121.300 -0.491 0.000 2.647 79 W HA 0.852 5.512 4.660 -0.000 0.000 0.353 79 W C -0.833 175.149 176.519 -0.896 0.000 1.080 79 W CA -2.265 54.465 57.345 -1.026 0.000 1.208 79 W CB 0.473 29.077 29.460 -1.428 0.000 1.396 79 W HN 0.011 nan 8.180 nan 0.000 0.573 80 Y N 0.449 120.607 120.300 -0.236 0.000 2.570 80 Y HA 0.325 4.875 4.550 -0.000 0.000 0.345 80 Y C -0.461 175.483 175.900 0.074 0.000 1.014 80 Y CA -0.860 57.229 58.100 -0.018 0.000 1.063 80 Y CB 2.124 40.719 38.460 0.226 0.000 1.272 80 Y HN 0.395 nan 8.280 nan 0.000 0.477 81 D N 1.292 121.640 120.400 -0.087 0.000 2.846 81 D HA 0.277 4.917 4.640 -0.000 0.000 0.279 81 D C -1.116 175.113 176.300 -0.117 0.000 1.222 81 D CA -0.053 53.912 54.000 -0.059 0.000 0.769 81 D CB 0.006 40.713 40.800 -0.155 0.000 1.299 81 D HN 0.448 nan 8.370 nan 0.000 0.537 82 I N 1.330 121.860 120.570 -0.067 0.000 2.683 82 I HA 0.050 4.220 4.170 -0.000 0.000 0.286 82 I C 0.427 176.429 176.117 -0.192 0.000 1.175 82 I CA 0.840 62.038 61.300 -0.170 0.000 1.429 82 I CB 0.814 38.573 38.000 -0.402 0.000 1.371 82 I HN 0.164 nan 8.210 nan 0.000 0.569 83 T N 6.456 120.951 114.554 -0.098 0.000 2.829 83 T HA 0.344 4.694 4.350 -0.000 0.000 0.280 83 T C -0.260 174.471 174.700 0.052 0.000 0.999 83 T CA -0.935 61.155 62.100 -0.017 0.000 0.983 83 T CB 1.413 70.308 68.868 0.045 0.000 0.968 83 T HN 0.388 nan 8.240 nan 0.000 0.446 84 K N 1.227 121.639 120.400 0.020 0.000 2.202 84 K HA 0.364 4.684 4.320 -0.000 0.000 0.264 84 K C 1.205 177.812 176.600 0.012 0.000 1.010 84 K CA -0.344 55.922 56.287 -0.036 0.000 0.940 84 K CB 0.490 32.683 32.500 -0.512 0.000 0.983 84 K HN 0.724 nan 8.250 nan 0.000 0.475 85 T N -1.531 113.046 114.554 0.039 0.000 3.084 85 T HA 0.170 4.520 4.350 -0.000 0.000 0.270 85 T C 0.104 174.974 174.700 0.283 0.000 1.008 85 T CA -0.517 61.697 62.100 0.190 0.000 0.900 85 T CB -0.410 68.548 68.868 0.151 0.000 1.084 85 T HN 0.535 nan 8.240 nan 0.000 0.538 86 F N 3.237 123.264 119.950 0.129 0.000 2.970 86 F HA -0.211 4.316 4.527 -0.000 0.000 0.251 86 F C 1.026 176.876 175.800 0.083 0.000 0.993 86 F CA 0.490 58.555 58.000 0.108 0.000 0.869 86 F CB -2.383 36.677 39.000 0.100 0.000 0.762 86 F HN 0.488 nan 8.300 nan 0.000 0.817 87 N N 0.435 119.225 118.700 0.149 0.000 2.515 87 N HA 0.198 4.938 4.740 -0.000 0.000 0.191 87 N C 1.659 177.223 175.510 0.091 0.000 1.182 87 N CA 0.911 54.028 53.050 0.111 0.000 0.879 87 N CB 0.230 38.760 38.487 0.071 0.000 0.984 87 N HN 0.714 nan 8.380 nan 0.000 0.453 88 G N 0.052 108.917 108.800 0.108 0.000 2.234 88 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.235 88 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.235 88 G C 1.011 175.944 174.900 0.055 0.000 0.997 88 G CA 0.476 45.627 45.100 0.085 0.000 0.623 88 G HN 0.487 nan 8.290 nan 0.000 0.514 89 K N 0.087 120.507 120.400 0.034 0.000 2.287 89 K HA 0.204 4.524 4.320 -0.000 0.000 0.199 89 K C 1.572 178.159 176.600 -0.022 0.000 1.061 89 K CA 1.013 57.307 56.287 0.011 0.000 0.976 89 K CB 0.166 32.660 32.500 -0.010 0.000 0.898 89 K HN 0.399 nan 8.250 nan 0.000 0.492 90 D N -0.167 120.202 120.400 -0.052 0.000 2.398 90 D HA -0.016 4.624 4.640 -0.000 0.000 0.210 90 D C 0.414 176.684 176.300 -0.051 0.000 1.094 90 D CA 0.151 54.115 54.000 -0.061 0.000 0.839 90 D CB 0.175 40.913 40.800 -0.102 0.000 0.963 90 D HN -0.052 nan 8.370 nan 0.000 0.506 91 D N 0.729 121.112 120.400 -0.029 0.000 2.172 91 D HA -0.130 4.510 4.640 -0.000 0.000 0.196 91 D C 1.181 177.544 176.300 0.105 0.000 0.999 91 D CA 1.131 55.151 54.000 0.034 0.000 0.856 91 D CB 0.031 40.985 40.800 0.257 0.000 0.934 91 D HN 0.323 nan 8.370 nan 0.000 0.453 92 L N 0.149 121.432 121.223 0.101 0.000 2.965 92 L HA 0.266 4.606 4.340 -0.000 0.000 0.254 92 L C 0.344 177.250 176.870 0.061 0.000 1.220 92 L CA -0.093 54.816 54.840 0.115 0.000 1.023 92 L CB 0.391 42.524 42.059 0.122 0.000 1.355 92 L HN 0.002 nan 8.230 nan 0.000 0.545 93 L N 0.273 121.536 121.223 0.067 0.000 2.978 93 L HA 0.294 4.634 4.340 -0.000 0.000 0.239 93 L C 1.971 178.883 176.870 0.069 0.000 1.293 93 L CA -0.137 54.747 54.840 0.073 0.000 1.085 93 L CB 0.337 42.495 42.059 0.164 0.000 1.432 93 L HN 0.247 nan 8.230 nan 0.000 0.512 94 A N 0.414 123.222 122.820 -0.021 0.000 1.972 94 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 94 A C 2.297 179.738 177.584 -0.237 0.000 1.169 94 A CA 1.745 53.690 52.037 -0.154 0.000 0.635 94 A CB -0.504 18.320 19.000 -0.293 0.000 0.810 94 A HN 0.514 nan 8.150 nan 0.000 0.446 95 G N -0.435 108.232 108.800 -0.221 0.000 2.421 95 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.216 95 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.216 95 G C 1.732 176.461 174.900 -0.285 0.000 1.171 95 G CA 1.349 46.271 45.100 -0.296 0.000 0.775 95 G HN 0.790 nan 8.290 nan 0.000 0.543 96 A N 0.915 123.617 122.820 -0.197 0.000 1.969 96 A HA 0.376 4.696 4.320 -0.000 0.000 0.218 96 A C 2.754 180.412 177.584 0.125 0.000 1.169 96 A CA 2.010 53.996 52.037 -0.086 0.000 0.635 96 A CB -0.581 18.461 19.000 0.069 0.000 0.810 96 A HN 0.710 nan 8.150 nan 0.000 0.445 97 A N -0.992 121.801 122.820 -0.045 0.000 1.898 97 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 97 A C 2.287 179.697 177.584 -0.289 0.000 1.181 97 A CA 2.148 53.917 52.037 -0.446 0.000 0.620 97 A CB -1.170 17.436 19.000 -0.658 0.000 0.819 97 A HN 0.394 nan 8.150 nan 0.000 0.442 98 T N 0.365 114.766 114.554 -0.255 0.000 2.746 98 T HA -0.038 4.312 4.350 -0.000 0.000 0.267 98 T C 2.225 176.789 174.700 -0.227 0.000 1.039 98 T CA 1.602 63.552 62.100 -0.250 0.000 1.142 98 T CB -0.438 68.238 68.868 -0.321 0.000 0.866 98 T HN 0.585 nan 8.240 nan 0.000 0.444 99 A N 1.419 124.108 122.820 -0.218 0.000 1.877 99 A HA 0.096 4.416 4.320 -0.000 0.000 0.216 99 A C 2.648 180.151 177.584 -0.135 0.000 1.186 99 A CA 1.922 53.852 52.037 -0.179 0.000 0.620 99 A CB -1.434 17.454 19.000 -0.187 0.000 0.822 99 A HN 0.508 nan 8.150 nan 0.000 0.443 100 G N 0.049 108.809 108.800 -0.067 0.000 2.440 100 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.218 100 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.218 100 G C 1.434 175.992 174.900 -0.569 0.000 1.154 100 G CA 1.177 46.090 45.100 -0.311 0.000 0.767 100 G HN 0.531 nan 8.290 nan 0.000 0.552 101 N N 0.339 118.869 118.700 -0.285 0.000 2.166 101 N HA -0.041 4.699 4.740 -0.000 0.000 0.186 101 N C 2.337 177.919 175.510 0.120 0.000 1.019 101 N CA 1.059 54.105 53.050 -0.005 0.000 0.856 101 N CB -0.322 38.318 38.487 0.255 0.000 0.993 101 N HN 0.355 nan 8.380 nan 0.000 0.426 102 M N 0.204 119.796 119.600 -0.013 0.000 2.132 102 M HA -0.044 4.436 4.480 -0.000 0.000 0.263 102 M C 1.961 178.354 176.300 0.155 0.000 1.065 102 M CA 1.095 56.437 55.300 0.071 0.000 1.122 102 M CB -0.222 32.330 32.600 -0.081 0.000 1.365 102 M HN 0.039 nan 8.290 nan 0.000 0.411 103 L N -1.077 120.056 121.223 -0.151 0.000 2.141 103 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 103 L C 2.517 179.033 176.870 -0.590 0.000 1.094 103 L CA 0.800 55.425 54.840 -0.357 0.000 0.763 103 L CB -0.875 40.811 42.059 -0.622 0.000 0.908 103 L HN 0.338 nan 8.230 nan 0.000 0.437 104 H N -1.623 117.110 119.070 -0.562 0.000 2.357 104 H HA -0.210 4.346 4.556 -0.000 0.000 0.301 104 H C 1.760 176.916 175.328 -0.287 0.000 1.082 104 H CA 1.363 56.973 56.048 -0.729 0.000 1.342 104 H CB -0.529 28.473 29.762 -1.267 0.000 1.389 104 H HN 0.468 nan 8.280 nan 0.000 0.511 105 W N 0.329 121.652 121.300 0.039 0.000 2.363 105 W HA -0.224 4.436 4.660 -0.000 0.000 0.296 105 W C 2.098 178.789 176.519 0.287 0.000 1.212 105 W CA 1.266 58.819 57.345 0.347 0.000 1.260 105 W CB -0.731 29.036 29.460 0.512 0.000 1.131 105 W HN 0.208 nan 8.180 nan 0.000 0.530 106 W N 0.193 121.530 121.300 0.061 0.000 2.358 106 W HA -0.144 4.516 4.660 -0.000 0.000 0.303 106 W C 2.310 178.816 176.519 -0.022 0.000 1.208 106 W CA 2.543 59.803 57.345 -0.142 0.000 1.274 106 W CB -0.998 28.471 29.460 0.015 0.000 1.138 106 W HN -0.080 nan 8.180 nan 0.000 0.515 107 F N 0.350 120.404 119.950 0.173 0.000 2.126 107 F HA -0.317 4.210 4.527 -0.000 0.000 0.299 107 F C 2.269 177.986 175.800 -0.139 0.000 1.096 107 F CA 1.056 59.076 58.000 0.034 0.000 1.255 107 F CB -0.576 38.497 39.000 0.121 0.000 0.997 107 F HN -0.190 nan 8.300 nan 0.000 0.479 108 D N -0.065 120.385 120.400 0.084 0.000 2.097 108 D HA -0.157 4.483 4.640 -0.000 0.000 0.195 108 D C 2.253 178.429 176.300 -0.205 0.000 0.989 108 D CA 1.071 55.055 54.000 -0.027 0.000 0.827 108 D CB -0.468 40.364 40.800 0.053 0.000 0.966 108 D HN 0.247 nan 8.370 nan 0.000 0.456 109 Q N 0.294 119.843 119.800 -0.418 0.000 2.167 109 Q HA -0.010 4.330 4.340 -0.000 0.000 0.202 109 Q C 0.683 176.426 176.000 -0.428 0.000 0.970 109 Q CA 0.752 56.270 55.803 -0.475 0.000 0.855 109 Q CB -0.190 28.099 28.738 -0.747 0.000 0.911 109 Q HN 0.368 nan 8.270 nan 0.000 0.438 110 N N 0.508 118.891 118.700 -0.527 0.000 2.467 110 N HA 0.056 4.796 4.740 -0.000 0.000 0.278 110 N C 0.925 176.138 175.510 -0.495 0.000 1.306 110 N CA -0.074 52.611 53.050 -0.608 0.000 0.905 110 N CB 0.829 38.782 38.487 -0.891 0.000 1.236 110 N HN 0.231 nan 8.380 nan 0.000 0.509 111 K N 1.357 121.570 120.400 -0.312 0.000 2.001 111 K HA -0.221 4.099 4.320 -0.000 0.000 0.214 111 K C 1.185 177.644 176.600 -0.236 0.000 1.050 111 K CA 1.905 58.063 56.287 -0.214 0.000 0.934 111 K CB 0.064 32.482 32.500 -0.136 0.000 0.718 111 K HN -0.060 nan 8.250 nan 0.000 0.443 112 D N -0.229 120.028 120.400 -0.240 0.000 2.097 112 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 112 D C 2.048 178.170 176.300 -0.296 0.000 0.989 112 D CA 1.360 55.232 54.000 -0.214 0.000 0.827 112 D CB 0.045 40.740 40.800 -0.174 0.000 0.966 112 D HN 0.262 nan 8.370 nan 0.000 0.456 113 Q N -0.142 119.351 119.800 -0.510 0.000 2.096 113 Q HA -0.094 4.245 4.340 -0.000 0.000 0.204 113 Q C 2.327 177.905 176.000 -0.703 0.000 0.982 113 Q CA 1.135 56.451 55.803 -0.812 0.000 0.850 113 Q CB -0.162 27.535 28.738 -1.735 0.000 0.901 113 Q HN 0.434 nan 8.270 nan 0.000 0.422 114 I N 0.247 120.454 120.570 -0.604 0.000 2.252 114 I HA -0.262 3.907 4.170 -0.000 0.000 0.245 114 I C 2.365 178.504 176.117 0.037 0.000 1.102 114 I CA 1.035 62.225 61.300 -0.182 0.000 1.385 114 I CB -0.299 37.618 38.000 -0.138 0.000 1.064 114 I HN 0.192 nan 8.210 nan 0.000 0.414 115 K N 1.388 121.748 120.400 -0.067 0.000 2.044 115 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 115 K C 2.312 178.929 176.600 0.028 0.000 1.049 115 K CA 1.661 57.935 56.287 -0.023 0.000 0.927 115 K CB -0.030 32.431 32.500 -0.066 0.000 0.713 115 K HN 0.217 nan 8.250 nan 0.000 0.443 116 R N -0.919 119.588 120.500 0.011 0.000 2.073 116 R HA -0.143 4.197 4.340 -0.000 0.000 0.229 116 R C 2.391 178.789 176.300 0.164 0.000 1.120 116 R CA 1.558 57.689 56.100 0.051 0.000 0.967 116 R CB -0.509 29.800 30.300 0.015 0.000 0.862 116 R HN 0.355 nan 8.270 nan 0.000 0.436 117 Y N 1.615 121.983 120.300 0.113 0.000 2.165 117 Y HA -0.184 4.366 4.550 -0.000 0.000 0.286 117 Y C 1.881 177.952 175.900 0.285 0.000 1.155 117 Y CA 1.465 59.737 58.100 0.287 0.000 1.164 117 Y CB -0.072 38.638 38.460 0.418 0.000 0.978 117 Y HN -0.044 nan 8.280 nan 0.000 0.513 118 L N -0.040 121.429 121.223 0.409 0.000 2.217 118 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 118 L C 2.059 178.980 176.870 0.085 0.000 1.107 118 L CA 1.315 56.294 54.840 0.232 0.000 0.783 118 L CB -0.437 41.724 42.059 0.171 0.000 0.919 118 L HN 0.336 nan 8.230 nan 0.000 0.442 119 E N 0.072 120.310 120.200 0.064 0.000 2.158 119 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 119 E C 1.592 178.167 176.600 -0.041 0.000 0.982 119 E CA 0.686 57.088 56.400 0.004 0.000 0.823 119 E CB 0.133 29.832 29.700 -0.000 0.000 0.766 119 E HN 0.520 nan 8.360 nan 0.000 0.468 120 E N -0.203 119.968 120.200 -0.048 0.000 2.474 120 E HA -0.003 4.347 4.350 -0.000 0.000 0.194 120 E C -0.227 176.068 176.600 -0.509 0.000 1.041 120 E CA 0.316 56.586 56.400 -0.216 0.000 0.874 120 E CB 0.342 29.937 29.700 -0.175 0.000 0.914 120 E HN 0.266 nan 8.360 nan 0.000 0.498 121 H N -1.307 117.629 119.070 -0.223 0.000 2.514 121 H HA 0.155 4.711 4.556 -0.000 0.000 0.226 121 H C -2.193 173.049 175.328 -0.143 0.000 1.421 121 H CA -1.584 54.319 56.048 -0.241 0.000 1.394 121 H CB 0.701 30.179 29.762 -0.473 0.000 1.701 121 H HN 0.031 nan 8.280 nan 0.000 0.515 122 P HA -0.232 nan 4.420 nan 0.000 0.218 122 P C 1.723 179.010 177.300 -0.021 0.000 1.146 122 P CA 1.194 64.278 63.100 -0.026 0.000 0.813 122 P CB 0.486 32.160 31.700 -0.042 0.000 0.778 123 E N 0.726 120.916 120.200 -0.016 0.000 2.204 123 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 123 E C 1.266 177.857 176.600 -0.014 0.000 0.990 123 E CA 1.325 57.717 56.400 -0.014 0.000 0.821 123 E CB -0.749 28.946 29.700 -0.008 0.000 0.750 123 E HN 0.261 nan 8.360 nan 0.000 0.477 124 K N 0.536 120.934 120.400 -0.003 0.000 2.365 124 K HA -0.012 4.308 4.320 -0.000 0.000 0.197 124 K C 2.117 178.678 176.600 -0.065 0.000 1.042 124 K CA 0.411 56.684 56.287 -0.024 0.000 0.987 124 K CB 0.029 32.548 32.500 0.031 0.000 0.779 124 K HN 0.262 nan 8.250 nan 0.000 0.484 125 Q N 1.467 121.237 119.800 -0.049 0.000 2.170 125 Q HA -0.096 4.244 4.340 -0.000 0.000 0.203 125 Q C -0.185 175.734 176.000 -0.135 0.000 0.976 125 Q CA 1.317 57.068 55.803 -0.087 0.000 0.858 125 Q CB 0.364 29.062 28.738 -0.066 0.000 0.907 125 Q HN 0.127 nan 8.270 nan 0.000 0.433 126 K N 0.324 120.667 120.400 -0.094 0.000 2.375 126 K HA 0.481 4.801 4.320 -0.000 0.000 0.249 126 K C -1.090 175.490 176.600 -0.034 0.000 0.942 126 K CA -0.634 55.599 56.287 -0.090 0.000 0.806 126 K CB 2.131 34.588 32.500 -0.073 0.000 1.227 126 K HN 0.016 nan 8.250 nan 0.000 0.430 127 I N 2.824 123.396 120.570 0.002 0.000 2.354 127 I HA 0.213 4.383 4.170 -0.000 0.000 0.286 127 I C -0.638 175.522 176.117 0.070 0.000 1.007 127 I CA -0.712 60.611 61.300 0.038 0.000 1.167 127 I CB 1.001 39.033 38.000 0.055 0.000 1.320 127 I HN 0.409 nan 8.210 nan 0.000 0.458 128 N N 7.062 125.805 118.700 0.072 0.000 2.361 128 N HA 0.426 5.166 4.740 -0.000 0.000 0.302 128 N C -1.248 174.380 175.510 0.196 0.000 1.074 128 N CA -0.354 52.764 53.050 0.112 0.000 0.850 128 N CB 2.792 41.322 38.487 0.071 0.000 1.228 128 N HN 0.504 nan 8.380 nan 0.000 0.491 129 F N 2.518 122.481 119.950 0.021 0.000 2.430 129 F HA 0.152 4.679 4.527 -0.000 0.000 0.362 129 F C 0.519 176.324 175.800 0.010 0.000 1.103 129 F CA -0.814 57.196 58.000 0.016 0.000 1.045 129 F CB 0.485 39.498 39.000 0.022 0.000 1.276 129 F HN 0.479 nan 8.300 nan 0.000 0.444 130 N N 4.589 123.475 118.700 0.310 0.000 2.699 130 N HA -0.222 4.517 4.740 -0.000 0.000 0.256 130 N C 0.581 176.076 175.510 -0.025 0.000 0.993 130 N CA 1.557 54.643 53.050 0.061 0.000 0.759 130 N CB -0.955 37.476 38.487 -0.093 0.000 0.906 130 N HN 1.210 nan 8.380 nan 0.000 0.541 131 G N -0.903 107.910 108.800 0.021 0.000 2.299 131 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.237 131 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.237 131 G C -0.104 174.796 174.900 -0.000 0.000 1.027 131 G CA 0.444 45.544 45.100 -0.001 0.000 0.619 131 G HN 0.793 nan 8.290 nan 0.000 0.513 132 E N 0.995 121.193 120.200 -0.004 0.000 2.249 132 E HA 0.527 4.877 4.350 -0.000 0.000 0.280 132 E C 0.190 176.832 176.600 0.069 0.000 1.016 132 E CA -0.574 55.833 56.400 0.012 0.000 0.830 132 E CB 0.545 30.228 29.700 -0.028 0.000 1.081 132 E HN 0.356 nan 8.360 nan 0.000 0.395 133 Q N 5.141 124.975 119.800 0.056 0.000 2.307 133 Q HA 0.070 4.410 4.340 -0.000 0.000 0.259 133 Q C 0.372 176.437 176.000 0.107 0.000 0.998 133 Q CA -0.301 55.541 55.803 0.065 0.000 0.923 133 Q CB 0.721 29.476 28.738 0.027 0.000 1.196 133 Q HN 0.706 nan 8.270 nan 0.000 0.416 134 M N 3.781 123.473 119.600 0.153 0.000 2.466 134 M HA 0.200 4.680 4.480 -0.000 0.000 0.265 134 M C -0.274 176.181 176.300 0.260 0.000 1.122 134 M CA 0.655 56.097 55.300 0.236 0.000 1.157 134 M CB 0.010 32.792 32.600 0.304 0.000 1.352 134 M HN 0.553 nan 8.290 nan 0.000 0.464 135 F N 0.133 120.013 119.950 -0.117 0.000 2.678 135 F HA 0.417 4.944 4.527 -0.000 0.000 0.308 135 F C -1.960 173.732 175.800 -0.180 0.000 1.118 135 F CA -1.647 56.183 58.000 -0.284 0.000 0.959 135 F CB 1.415 39.892 39.000 -0.873 0.000 1.305 135 F HN -0.116 nan 8.300 nan 0.000 0.443 136 D N 3.909 123.730 120.400 -0.964 0.000 2.476 136 D HA 0.164 4.804 4.640 -0.000 0.000 0.251 136 D C 0.362 176.029 176.300 -1.054 0.000 1.291 136 D CA -0.110 53.454 54.000 -0.727 0.000 0.939 136 D CB 2.087 42.667 40.800 -0.366 0.000 1.221 136 D HN 0.511 nan 8.370 nan 0.000 0.567 137 V N 5.122 124.516 119.914 -0.867 0.000 2.453 137 V HA -0.221 3.899 4.120 -0.000 0.000 0.252 137 V C 1.999 177.903 176.094 -0.317 0.000 1.068 137 V CA 1.892 63.895 62.300 -0.496 0.000 1.070 137 V CB -0.171 31.569 31.823 -0.139 0.000 0.664 137 V HN 0.473 nan 8.190 nan 0.000 0.461 138 K N -0.480 119.755 120.400 -0.275 0.000 2.097 138 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 138 K C 2.066 178.557 176.600 -0.181 0.000 1.050 138 K CA 1.800 57.972 56.287 -0.192 0.000 0.938 138 K CB -0.157 32.257 32.500 -0.142 0.000 0.718 138 K HN 0.638 nan 8.250 nan 0.000 0.442 139 E N 0.640 120.711 120.200 -0.215 0.000 2.072 139 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 139 E C 2.093 178.626 176.600 -0.111 0.000 0.985 139 E CA 0.963 57.272 56.400 -0.153 0.000 0.801 139 E CB -0.111 29.498 29.700 -0.153 0.000 0.750 139 E HN 0.291 nan 8.360 nan 0.000 0.452 140 A N 1.582 124.334 122.820 -0.114 0.000 1.883 140 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 140 A C 2.212 179.856 177.584 0.100 0.000 1.186 140 A CA 1.246 53.353 52.037 0.117 0.000 0.624 140 A CB -0.678 18.552 19.000 0.383 0.000 0.822 140 A HN 0.143 nan 8.150 nan 0.000 0.444 141 I N -0.144 120.385 120.570 -0.069 0.000 2.286 141 I HA -0.211 3.958 4.170 -0.000 0.000 0.248 141 I C 1.526 177.592 176.117 -0.085 0.000 1.115 141 I CA 1.366 62.589 61.300 -0.129 0.000 1.392 141 I CB -0.456 37.363 38.000 -0.301 0.000 1.065 141 I HN 0.264 nan 8.210 nan 0.000 0.418 142 D N 0.279 120.616 120.400 -0.105 0.000 2.224 142 D HA -0.099 4.541 4.640 -0.000 0.000 0.205 142 D C 1.914 178.106 176.300 -0.180 0.000 0.965 142 D CA 1.702 55.638 54.000 -0.107 0.000 0.852 142 D CB -0.072 40.673 40.800 -0.091 0.000 0.947 142 D HN 0.403 nan 8.370 nan 0.000 0.494 143 T N -1.665 112.745 114.554 -0.240 0.000 3.134 143 T HA 0.089 4.439 4.350 -0.000 0.000 0.260 143 T C 1.496 175.959 174.700 -0.395 0.000 1.027 143 T CA -0.392 61.394 62.100 -0.524 0.000 0.913 143 T CB 0.170 68.785 68.868 -0.421 0.000 1.046 143 T HN 0.188 nan 8.240 nan 0.000 0.553 144 K N 1.788 122.007 120.400 -0.301 0.000 2.160 144 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 144 K C 1.351 177.826 176.600 -0.208 0.000 1.047 144 K CA 1.519 57.430 56.287 -0.626 0.000 0.930 144 K CB -0.491 31.683 32.500 -0.543 0.000 0.720 144 K HN 0.195 nan 8.250 nan 0.000 0.450 145 N N 0.904 119.652 118.700 0.080 0.000 2.494 145 N HA -0.048 4.692 4.740 -0.000 0.000 0.182 145 N C -0.278 175.458 175.510 0.375 0.000 1.076 145 N CA 0.439 53.678 53.050 0.315 0.000 0.908 145 N CB -0.225 38.404 38.487 0.238 0.000 0.967 145 N HN 0.469 nan 8.380 nan 0.000 0.449 146 H N 1.021 120.165 119.070 0.122 0.000 2.955 146 H HA 0.067 4.623 4.556 -0.000 0.000 0.290 146 H C 0.861 176.239 175.328 0.082 0.000 1.047 146 H CA -0.258 55.854 56.048 0.106 0.000 1.484 146 H CB 1.018 30.839 29.762 0.098 0.000 1.501 146 H HN 0.169 nan 8.280 nan 0.000 0.521 147 Q N 2.493 122.363 119.800 0.116 0.000 2.046 147 Q HA -0.134 4.206 4.340 -0.000 0.000 0.200 147 Q C 1.565 177.613 176.000 0.080 0.000 0.975 147 Q CA 1.319 57.117 55.803 -0.007 0.000 0.836 147 Q CB 0.214 28.890 28.738 -0.104 0.000 0.896 147 Q HN 0.664 nan 8.270 nan 0.000 0.428 148 L N 0.199 121.492 121.223 0.116 0.000 2.463 148 L HA -0.003 4.337 4.340 -0.000 0.000 0.219 148 L C 0.657 177.645 176.870 0.197 0.000 1.088 148 L CA 0.418 55.346 54.840 0.146 0.000 0.849 148 L CB 0.357 42.481 42.059 0.109 0.000 1.012 148 L HN 0.222 nan 8.230 nan 0.000 0.468 149 D N -1.312 119.222 120.400 0.223 0.000 2.740 149 D HA 0.038 4.678 4.640 -0.000 0.000 0.301 149 D C 0.285 176.753 176.300 0.280 0.000 1.408 149 D CA -0.176 53.967 54.000 0.238 0.000 0.808 149 D CB -0.239 40.678 40.800 0.196 0.000 1.128 149 D HN 0.060 nan 8.370 nan 0.000 0.465 150 S N -0.159 115.718 115.700 0.295 0.000 2.558 150 S HA 0.066 4.536 4.470 -0.000 0.000 0.288 150 S C 1.215 175.955 174.600 0.232 0.000 1.318 150 S CA -0.327 58.020 58.200 0.244 0.000 1.056 150 S CB 2.081 65.484 63.200 0.338 0.000 0.853 150 S HN -0.068 nan 8.310 nan 0.000 0.505 151 K N 1.073 121.582 120.400 0.182 0.000 2.097 151 K HA 0.048 4.367 4.320 -0.000 0.000 0.206 151 K C 1.758 178.550 176.600 0.319 0.000 1.049 151 K CA 1.090 57.505 56.287 0.212 0.000 0.933 151 K CB -0.777 31.803 32.500 0.134 0.000 0.717 151 K HN 0.645 nan 8.250 nan 0.000 0.442 152 L N -0.257 121.157 121.223 0.320 0.000 2.017 152 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 152 L C 1.950 178.685 176.870 -0.225 0.000 1.073 152 L CA 1.680 56.587 54.840 0.112 0.000 0.745 152 L CB -0.580 41.512 42.059 0.055 0.000 0.894 152 L HN 0.259 nan 8.230 nan 0.000 0.432 153 F N -0.190 119.656 119.950 -0.173 0.000 2.325 153 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 153 F C 2.463 178.280 175.800 0.028 0.000 1.090 153 F CA 1.103 59.042 58.000 -0.101 0.000 1.392 153 F CB 0.141 39.150 39.000 0.015 0.000 1.053 153 F HN 0.306 nan 8.300 nan 0.000 0.521 154 E N -0.370 119.876 120.200 0.076 0.000 2.077 154 E HA -0.313 4.037 4.350 -0.000 0.000 0.193 154 E C 2.086 178.706 176.600 0.034 0.000 0.989 154 E CA 1.456 57.870 56.400 0.023 0.000 0.800 154 E CB -0.499 29.274 29.700 0.122 0.000 0.746 154 E HN 0.575 nan 8.360 nan 0.000 0.452 155 Y N 0.594 120.877 120.300 -0.029 0.000 2.145 155 Y HA -0.223 4.327 4.550 -0.000 0.000 0.286 155 Y C 1.787 177.653 175.900 -0.057 0.000 1.145 155 Y CA 1.832 59.903 58.100 -0.049 0.000 1.148 155 Y CB -0.699 37.659 38.460 -0.169 0.000 0.981 155 Y HN 0.095 nan 8.280 nan 0.000 0.507 156 F N 0.965 120.738 119.950 -0.295 0.000 2.095 156 F HA -0.286 4.241 4.527 -0.000 0.000 0.298 156 F C 2.480 178.070 175.800 -0.349 0.000 1.104 156 F CA 1.442 59.217 58.000 -0.374 0.000 1.232 156 F CB -0.223 38.808 39.000 0.052 0.000 0.987 156 F HN 0.149 nan 8.300 nan 0.000 0.475 157 K N -0.044 120.222 120.400 -0.223 0.000 2.186 157 K HA -0.074 4.246 4.320 -0.000 0.000 0.202 157 K C 1.391 177.900 176.600 -0.152 0.000 1.052 157 K CA 1.179 57.316 56.287 -0.250 0.000 0.965 157 K CB -0.146 32.068 32.500 -0.476 0.000 0.746 157 K HN 0.144 nan 8.250 nan 0.000 0.457 158 E N 0.746 120.860 120.200 -0.144 0.000 2.166 158 E HA 0.014 4.364 4.350 -0.000 0.000 0.192 158 E C 1.512 178.042 176.600 -0.116 0.000 0.967 158 E CA 0.693 57.046 56.400 -0.078 0.000 0.840 158 E CB 0.366 30.058 29.700 -0.013 0.000 0.795 158 E HN 0.295 nan 8.360 nan 0.000 0.470 159 K N 0.101 120.361 120.400 -0.233 0.000 2.344 159 K HA 0.308 4.628 4.320 -0.000 0.000 0.200 159 K C 1.975 178.248 176.600 -0.545 0.000 1.132 159 K CA 0.800 56.914 56.287 -0.289 0.000 0.935 159 K CB -0.096 32.341 32.500 -0.104 0.000 1.089 159 K HN -0.002 nan 8.250 nan 0.000 0.496 160 A N 0.885 123.124 122.820 -0.969 0.000 1.898 160 A HA 0.061 4.381 4.320 -0.000 0.000 0.214 160 A C 0.459 177.316 177.584 -1.211 0.000 1.183 160 A CA 1.023 52.277 52.037 -1.305 0.000 0.622 160 A CB -0.199 17.636 19.000 -1.943 0.000 0.824 160 A HN 0.208 nan 8.150 nan 0.000 0.444 161 F N -1.763 118.021 119.950 -0.277 0.000 2.576 161 F HA 0.352 4.878 4.527 -0.000 0.000 0.365 161 F C -2.296 173.414 175.800 -0.150 0.000 1.506 161 F CA -2.298 55.574 58.000 -0.214 0.000 1.113 161 F CB 0.497 39.370 39.000 -0.212 0.000 1.293 161 F HN 0.033 nan 8.300 nan 0.000 0.540 162 P HA -0.136 nan 4.420 nan 0.000 0.216 162 P C 1.017 178.491 177.300 0.291 0.000 1.153 162 P CA 1.758 64.875 63.100 0.029 0.000 0.848 162 P CB 0.030 31.664 31.700 -0.109 0.000 0.787 163 Y N -1.630 118.659 120.300 -0.018 0.000 2.468 163 Y HA 0.205 4.755 4.550 -0.000 0.000 0.268 163 Y C 1.792 177.667 175.900 -0.042 0.000 1.177 163 Y CA -0.610 57.471 58.100 -0.032 0.000 1.265 163 Y CB -0.190 38.251 38.460 -0.032 0.000 1.103 163 Y HN -0.126 nan 8.280 nan 0.000 0.522 164 L N -0.839 120.456 121.223 0.121 0.000 2.291 164 L HA -0.140 4.200 4.340 -0.000 0.000 0.214 164 L C 1.971 178.845 176.870 0.007 0.000 1.120 164 L CA 0.799 55.661 54.840 0.035 0.000 0.799 164 L CB -0.164 41.890 42.059 -0.008 0.000 0.925 164 L HN 0.183 nan 8.230 nan 0.000 0.446 165 S N -1.103 114.609 115.700 0.020 0.000 2.421 165 S HA -0.084 4.386 4.470 -0.000 0.000 0.224 165 S C 1.918 176.450 174.600 -0.112 0.000 1.035 165 S CA 1.192 59.395 58.200 0.004 0.000 0.953 165 S CB 0.049 63.272 63.200 0.039 0.000 0.810 165 S HN 0.379 nan 8.310 nan 0.000 0.497 166 T N 2.130 116.605 114.554 -0.131 0.000 3.035 166 T HA 0.055 4.405 4.350 -0.000 0.000 0.268 166 T C 1.097 175.549 174.700 -0.412 0.000 1.109 166 T CA 0.871 62.817 62.100 -0.258 0.000 1.119 166 T CB -0.080 68.665 68.868 -0.204 0.000 0.900 166 T HN 0.326 nan 8.240 nan 0.000 0.503 167 K N 0.616 120.854 120.400 -0.270 0.000 2.440 167 K HA 0.117 4.437 4.320 -0.000 0.000 0.206 167 K C -0.641 175.886 176.600 -0.121 0.000 1.025 167 K CA -0.386 55.787 56.287 -0.191 0.000 1.135 167 K CB 0.328 32.800 32.500 -0.047 0.000 0.856 167 K HN 0.322 nan 8.250 nan 0.000 0.502 168 H N 0.565 119.652 119.070 0.029 0.000 2.499 168 H HA -0.210 4.346 4.556 -0.000 0.000 0.321 168 H C -0.581 174.761 175.328 0.022 0.000 1.026 168 H CA 0.759 56.827 56.048 0.034 0.000 1.077 168 H CB -1.530 28.253 29.762 0.035 0.000 1.612 168 H HN 0.275 nan 8.280 nan 0.000 0.374 169 L N -0.333 120.934 121.223 0.073 0.000 2.518 169 L HA 0.657 4.997 4.340 -0.000 0.000 0.257 169 L C 0.779 177.629 176.870 -0.033 0.000 0.980 169 L CA -0.506 54.342 54.840 0.014 0.000 0.837 169 L CB 2.599 44.636 42.059 -0.036 0.000 1.410 169 L HN 0.439 nan 8.230 nan 0.000 0.410 170 G N 0.367 109.123 108.800 -0.073 0.000 2.735 170 G HA2 0.670 4.630 3.960 -0.000 0.000 0.301 170 G HA3 0.670 4.630 3.960 -0.000 0.000 0.301 170 G C -1.798 172.941 174.900 -0.268 0.000 1.279 170 G CA -0.543 44.483 45.100 -0.123 0.000 1.019 170 G HN 0.373 nan 8.290 nan 0.000 0.497 171 V N -0.305 119.412 119.914 -0.328 0.000 2.789 171 V HA 0.649 4.769 4.120 -0.000 0.000 0.311 171 V C -0.986 174.937 176.094 -0.286 0.000 1.073 171 V CA -1.202 60.825 62.300 -0.454 0.000 0.921 171 V CB 1.511 32.904 31.823 -0.717 0.000 1.009 171 V HN 0.608 nan 8.190 nan 0.000 0.426 172 F N 6.352 126.048 119.950 -0.423 0.000 2.443 172 F HA 0.290 4.816 4.527 -0.000 0.000 0.353 172 F C -1.128 174.277 175.800 -0.658 0.000 1.101 172 F CA -1.653 55.988 58.000 -0.599 0.000 1.226 172 F CB 1.515 40.205 39.000 -0.517 0.000 1.140 172 F HN 0.446 nan 8.300 nan 0.000 0.557 173 P HA -0.234 nan 4.420 nan 0.000 0.216 173 P C 1.050 178.150 177.300 -0.333 0.000 1.153 173 P CA 1.639 64.417 63.100 -0.537 0.000 0.858 173 P CB 0.021 31.318 31.700 -0.672 0.000 0.789 174 D N -1.701 118.526 120.400 -0.288 0.000 2.097 174 D HA -0.223 4.417 4.640 -0.000 0.000 0.195 174 D C 1.669 177.959 176.300 -0.017 0.000 0.989 174 D CA 1.669 55.614 54.000 -0.092 0.000 0.827 174 D CB -1.479 39.327 40.800 0.010 0.000 0.966 174 D HN 0.224 nan 8.370 nan 0.000 0.456 175 H N 0.378 119.407 119.070 -0.067 0.000 2.387 175 H HA -0.000 4.556 4.556 -0.000 0.000 0.299 175 H C 2.467 177.740 175.328 -0.092 0.000 1.090 175 H CA 0.942 56.939 56.048 -0.084 0.000 1.332 175 H CB -0.543 29.146 29.762 -0.123 0.000 1.386 175 H HN 0.091 nan 8.280 nan 0.000 0.516 176 V N 0.919 120.803 119.914 -0.050 0.000 2.295 176 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 176 V C 2.630 178.732 176.094 0.014 0.000 1.049 176 V CA 1.689 63.924 62.300 -0.108 0.000 1.024 176 V CB -0.540 31.076 31.823 -0.345 0.000 0.648 176 V HN 0.278 nan 8.190 nan 0.000 0.447 177 I N 0.034 120.591 120.570 -0.021 0.000 2.252 177 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 177 I C 2.274 178.442 176.117 0.086 0.000 1.102 177 I CA 1.510 62.816 61.300 0.011 0.000 1.385 177 I CB -0.521 37.421 38.000 -0.097 0.000 1.064 177 I HN 0.314 nan 8.210 nan 0.000 0.414 178 D N 0.511 120.966 120.400 0.093 0.000 2.182 178 D HA -0.233 4.407 4.640 -0.000 0.000 0.201 178 D C 2.060 178.510 176.300 0.250 0.000 0.986 178 D CA 1.356 55.465 54.000 0.181 0.000 0.847 178 D CB -0.202 40.678 40.800 0.133 0.000 0.942 178 D HN 0.379 nan 8.370 nan 0.000 0.467 179 M N -0.636 119.085 119.600 0.203 0.000 2.123 179 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 179 M C 2.139 178.563 176.300 0.207 0.000 1.069 179 M CA 1.094 56.507 55.300 0.188 0.000 1.133 179 M CB -0.182 32.516 32.600 0.164 0.000 1.356 179 M HN -0.067 nan 8.290 nan 0.000 0.415 180 F N 1.261 121.280 119.950 0.114 0.000 2.095 180 F HA -0.214 4.312 4.527 -0.000 0.000 0.298 180 F C 1.785 177.683 175.800 0.164 0.000 1.104 180 F CA 1.987 60.085 58.000 0.163 0.000 1.232 180 F CB -0.089 39.050 39.000 0.232 0.000 0.987 180 F HN 0.121 nan 8.300 nan 0.000 0.475 181 I N -0.095 120.621 120.570 0.243 0.000 2.260 181 I HA -0.226 3.944 4.170 -0.000 0.000 0.237 181 I C 1.540 177.737 176.117 0.133 0.000 1.075 181 I CA 1.420 62.816 61.300 0.160 0.000 1.376 181 I CB -0.577 37.350 38.000 -0.121 0.000 1.107 181 I HN 0.070 nan 8.210 nan 0.000 0.420 182 N N 0.459 119.226 118.700 0.110 0.000 2.446 182 N HA 0.069 4.809 4.740 -0.000 0.000 0.179 182 N C 1.178 176.640 175.510 -0.080 0.000 1.054 182 N CA 1.008 54.083 53.050 0.041 0.000 0.905 182 N CB 0.331 38.841 38.487 0.038 0.000 0.973 182 N HN 0.473 nan 8.380 nan 0.000 0.448 183 G N -0.724 108.074 108.800 -0.005 0.000 2.141 183 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.242 183 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.242 183 G C -0.428 174.459 174.900 -0.022 0.000 0.982 183 G CA -0.434 44.648 45.100 -0.031 0.000 0.662 183 G HN 0.371 nan 8.290 nan 0.000 0.527 184 Y N 1.591 121.899 120.300 0.012 0.000 2.721 184 Y HA 0.194 4.744 4.550 -0.000 0.000 0.329 184 Y C 1.742 177.625 175.900 -0.029 0.000 1.211 184 Y CA -0.023 58.072 58.100 -0.009 0.000 1.512 184 Y CB 0.412 38.867 38.460 -0.007 0.000 1.249 184 Y HN 0.199 nan 8.280 nan 0.000 0.549 185 R N 4.031 124.601 120.500 0.117 0.000 2.522 185 R HA 0.114 4.454 4.340 -0.000 0.000 0.284 185 R C -0.577 175.715 176.300 -0.013 0.000 1.032 185 R CA -0.264 55.854 56.100 0.030 0.000 1.049 185 R CB 0.346 30.647 30.300 0.001 0.000 0.956 185 R HN 0.603 nan 8.270 nan 0.000 0.422 186 L N 2.003 123.205 121.223 -0.036 0.000 2.275 186 L HA 0.208 4.548 4.340 -0.000 0.000 0.288 186 L C -0.289 176.503 176.870 -0.131 0.000 1.046 186 L CA -0.090 54.686 54.840 -0.107 0.000 0.805 186 L CB 1.524 43.562 42.059 -0.036 0.000 1.193 186 L HN 0.549 nan 8.230 nan 0.000 0.426 187 S N 4.660 120.235 115.700 -0.209 0.000 2.456 187 S HA 0.376 4.846 4.470 -0.000 0.000 0.316 187 S C 0.848 175.324 174.600 -0.206 0.000 1.089 187 S CA -0.759 57.337 58.200 -0.173 0.000 1.101 187 S CB 1.062 64.168 63.200 -0.157 0.000 0.995 187 S HN 0.733 nan 8.310 nan 0.000 0.468 188 L N 4.055 125.176 121.223 -0.170 0.000 2.633 188 L HA 0.044 4.384 4.340 -0.000 0.000 0.235 188 L C 2.175 178.921 176.870 -0.207 0.000 1.163 188 L CA 0.996 55.715 54.840 -0.202 0.000 0.859 188 L CB -0.609 41.364 42.059 -0.143 0.000 0.973 188 L HN 0.813 nan 8.230 nan 0.000 0.451 189 T N -4.131 110.326 114.554 -0.163 0.000 3.186 189 T HA 0.096 4.446 4.350 -0.000 0.000 0.257 189 T C 0.274 174.902 174.700 -0.121 0.000 1.029 189 T CA -0.489 61.538 62.100 -0.120 0.000 0.916 189 T CB -0.319 68.506 68.868 -0.072 0.000 1.041 189 T HN 0.137 nan 8.240 nan 0.000 0.562 190 N N 0.516 119.103 118.700 -0.189 0.000 2.399 190 N HA 0.257 4.997 4.740 -0.000 0.000 0.284 190 N C -0.757 174.678 175.510 -0.126 0.000 1.025 190 N CA -0.654 52.324 53.050 -0.121 0.000 0.885 190 N CB 0.998 39.395 38.487 -0.150 0.000 1.339 190 N HN 0.126 nan 8.380 nan 0.000 0.487 191 H N 1.948 121.046 119.070 0.047 0.000 2.490 191 H HA 0.440 4.996 4.556 -0.000 0.000 0.285 191 H C -0.143 175.293 175.328 0.180 0.000 1.127 191 H CA -0.108 56.002 56.048 0.105 0.000 0.993 191 H CB 0.383 30.185 29.762 0.067 0.000 1.653 191 H HN 0.618 nan 8.280 nan 0.000 0.557 192 G N 0.330 109.301 108.800 0.284 0.000 2.725 192 G HA2 0.385 4.345 3.960 -0.000 0.000 0.288 192 G HA3 0.385 4.345 3.960 -0.000 0.000 0.288 192 G C -2.973 172.064 174.900 0.228 0.000 1.399 192 G CA -1.559 43.658 45.100 0.195 0.000 0.859 192 G HN -0.137 nan 8.290 nan 0.000 0.479 193 P HA 0.151 nan 4.420 nan 0.000 0.269 193 P C 0.221 177.589 177.300 0.113 0.000 1.211 193 P CA 0.223 63.385 63.100 0.103 0.000 0.781 193 P CB 0.340 32.030 31.700 -0.017 0.000 0.877 194 T N 3.698 118.288 114.554 0.060 0.000 2.834 194 T HA 0.195 4.545 4.350 -0.000 0.000 0.298 194 T C -2.063 172.505 174.700 -0.221 0.000 0.966 194 T CA -0.655 61.349 62.100 -0.160 0.000 1.141 194 T CB -0.513 68.152 68.868 -0.339 0.000 0.905 194 T HN 0.285 nan 8.240 nan 0.000 0.535 195 P HA 0.156 nan 4.420 nan 0.000 0.271 195 P C -0.558 176.667 177.300 -0.124 0.000 1.220 195 P CA -0.371 62.666 63.100 -0.105 0.000 0.768 195 P CB 0.427 32.098 31.700 -0.048 0.000 0.848 196 V N 4.858 124.738 119.914 -0.056 0.000 2.153 196 V HA 0.117 4.237 4.120 -0.000 0.000 0.250 196 V C 0.680 176.848 176.094 0.123 0.000 1.334 196 V CA 0.284 62.608 62.300 0.040 0.000 1.249 196 V CB -1.660 30.187 31.823 0.040 0.000 1.371 196 V HN 0.591 nan 8.190 nan 0.000 0.498 197 K N 1.607 122.126 120.400 0.198 0.000 2.482 197 K HA 0.664 4.984 4.320 -0.000 0.000 0.257 197 K C -0.653 176.041 176.600 0.156 0.000 0.969 197 K CA -0.989 55.382 56.287 0.140 0.000 0.842 197 K CB 2.314 34.864 32.500 0.083 0.000 1.359 197 K HN 0.250 nan 8.250 nan 0.000 0.441 198 E N 0.143 120.388 120.200 0.075 0.000 2.408 198 E HA 0.394 4.744 4.350 -0.000 0.000 0.259 198 E C 0.052 176.666 176.600 0.023 0.000 1.110 198 E CA 0.032 56.448 56.400 0.026 0.000 0.929 198 E CB 0.999 30.704 29.700 0.008 0.000 0.971 198 E HN 0.783 nan 8.360 nan 0.000 0.438 199 G N 0.278 109.069 108.800 -0.014 0.000 2.356 199 G HA2 0.218 4.178 3.960 -0.000 0.000 0.294 199 G HA3 0.218 4.178 3.960 -0.000 0.000 0.294 199 G C -0.953 173.924 174.900 -0.039 0.000 1.423 199 G CA -0.685 44.410 45.100 -0.009 0.000 0.806 199 G HN 0.489 nan 8.290 nan 0.000 0.527 200 S N -0.222 115.460 115.700 -0.030 0.000 2.572 200 S HA 0.425 4.895 4.470 -0.000 0.000 0.279 200 S C 0.374 174.943 174.600 -0.051 0.000 1.341 200 S CA -0.367 57.809 58.200 -0.039 0.000 1.043 200 S CB 1.548 64.729 63.200 -0.031 0.000 0.887 200 S HN 0.792 nan 8.310 nan 0.000 0.516 201 K N 0.892 121.256 120.400 -0.060 0.000 2.326 201 K HA 0.006 4.326 4.320 -0.000 0.000 0.275 201 K C -0.401 176.169 176.600 -0.050 0.000 1.018 201 K CA -0.386 55.862 56.287 -0.065 0.000 0.962 201 K CB 0.386 32.848 32.500 -0.063 0.000 0.953 201 K HN 0.733 nan 8.250 nan 0.000 0.475 202 D N 4.593 124.969 120.400 -0.038 0.000 2.348 202 D HA 0.073 4.713 4.640 -0.000 0.000 0.253 202 D C -1.786 174.484 176.300 -0.050 0.000 1.161 202 D CA -2.055 51.923 54.000 -0.037 0.000 0.876 202 D CB 1.503 42.298 40.800 -0.009 0.000 1.160 202 D HN 0.312 nan 8.370 nan 0.000 0.459 203 P HA -0.092 nan 4.420 nan 0.000 0.218 203 P C 0.788 178.051 177.300 -0.061 0.000 1.146 203 P CA 1.060 64.103 63.100 -0.095 0.000 0.813 203 P CB 0.217 31.813 31.700 -0.172 0.000 0.778 204 R N -1.325 119.149 120.500 -0.043 0.000 2.313 204 R HA 0.257 4.596 4.340 -0.000 0.000 0.199 204 R C 1.373 177.734 176.300 0.102 0.000 0.958 204 R CA 0.492 56.616 56.100 0.040 0.000 1.047 204 R CB -0.080 30.176 30.300 -0.073 0.000 0.955 204 R HN 0.262 nan 8.270 nan 0.000 0.481 205 G N -1.824 106.989 108.800 0.021 0.000 3.039 205 G HA2 0.395 4.355 3.960 -0.000 0.000 0.202 205 G HA3 0.395 4.355 3.960 -0.000 0.000 0.202 205 G C -0.097 174.748 174.900 -0.092 0.000 1.151 205 G CA -0.127 44.959 45.100 -0.023 0.000 0.836 205 G HN 0.040 nan 8.290 nan 0.000 0.598 206 G N -0.439 108.306 108.800 -0.091 0.000 2.198 206 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 206 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 206 G C 1.174 175.993 174.900 -0.135 0.000 1.025 206 G CA 0.679 45.730 45.100 -0.082 0.000 0.769 206 G HN 0.720 nan 8.290 nan 0.000 0.507 207 I N -1.351 119.041 120.570 -0.296 0.000 2.208 207 I HA -0.106 4.064 4.170 -0.000 0.000 0.245 207 I C 1.790 177.580 176.117 -0.545 0.000 1.097 207 I CA 1.458 62.460 61.300 -0.497 0.000 1.363 207 I CB -0.235 37.247 38.000 -0.863 0.000 1.051 207 I HN 0.244 nan 8.210 nan 0.000 0.413 208 F N 0.919 120.865 119.950 -0.008 0.000 2.772 208 F HA 0.077 4.604 4.527 -0.000 0.000 0.302 208 F C 1.456 177.300 175.800 0.073 0.000 1.136 208 F CA -0.646 57.317 58.000 -0.062 0.000 1.322 208 F CB -0.363 38.675 39.000 0.064 0.000 0.967 208 F HN 0.114 nan 8.300 nan 0.000 0.513 209 D N 0.269 120.758 120.400 0.149 0.000 2.378 209 D HA -0.101 4.539 4.640 -0.000 0.000 0.227 209 D C 1.805 178.144 176.300 0.065 0.000 1.012 209 D CA 0.800 54.852 54.000 0.088 0.000 0.905 209 D CB -0.079 40.721 40.800 0.000 0.000 0.895 209 D HN 0.260 nan 8.370 nan 0.000 0.532 210 A N 0.098 122.996 122.820 0.131 0.000 2.066 210 A HA 0.096 4.416 4.320 -0.000 0.000 0.218 210 A C 2.242 179.846 177.584 0.032 0.000 1.157 210 A CA 0.902 52.977 52.037 0.064 0.000 0.670 210 A CB -0.080 18.874 19.000 -0.076 0.000 0.804 210 A HN 0.212 nan 8.150 nan 0.000 0.453 211 V N -2.005 117.903 119.914 -0.010 0.000 2.735 211 V HA 0.154 4.274 4.120 -0.000 0.000 0.234 211 V C 0.315 176.098 176.094 -0.517 0.000 1.121 211 V CA 0.303 62.391 62.300 -0.355 0.000 1.160 211 V CB -0.526 30.861 31.823 -0.726 0.000 0.908 211 V HN 0.432 nan 8.190 nan 0.000 0.495 212 F N 2.904 122.790 119.950 -0.107 0.000 2.509 212 F HA 0.348 4.875 4.527 -0.000 0.000 0.350 212 F C 1.156 176.922 175.800 -0.057 0.000 1.220 212 F CA -0.417 57.534 58.000 -0.080 0.000 1.151 212 F CB -0.295 38.661 39.000 -0.074 0.000 1.379 212 F HN 0.158 nan 8.300 nan 0.000 0.610 213 T N 0.444 115.014 114.554 0.025 0.000 2.754 213 T HA 0.473 4.823 4.350 -0.000 0.000 0.286 213 T C 0.252 174.888 174.700 -0.106 0.000 0.997 213 T CA -1.018 61.058 62.100 -0.040 0.000 0.982 213 T CB 0.872 69.717 68.868 -0.038 0.000 1.027 213 T HN 0.478 nan 8.240 nan 0.000 0.529 214 R N -0.103 120.253 120.500 -0.240 0.000 2.346 214 R HA 0.537 4.877 4.340 -0.000 0.000 0.311 214 R C 1.126 177.387 176.300 -0.066 0.000 0.983 214 R CA -0.052 55.764 56.100 -0.475 0.000 0.880 214 R CB 1.296 31.172 30.300 -0.708 0.000 1.100 214 R HN 1.118 nan 8.270 nan 0.000 0.453 215 G N 1.654 110.566 108.800 0.188 0.000 2.213 215 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.226 215 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.226 215 G C -0.305 174.669 174.900 0.124 0.000 0.992 215 G CA -0.020 45.176 45.100 0.160 0.000 0.632 215 G HN 0.599 nan 8.290 nan 0.000 0.511 216 D N 0.583 121.057 120.400 0.124 0.000 2.427 216 D HA 0.518 5.158 4.640 -0.000 0.000 0.226 216 D C 1.410 177.782 176.300 0.119 0.000 1.076 216 D CA -0.551 53.505 54.000 0.094 0.000 0.849 216 D CB 1.415 42.253 40.800 0.063 0.000 1.052 216 D HN 0.099 nan 8.370 nan 0.000 0.515 217 Q N 2.244 122.102 119.800 0.095 0.000 2.152 217 Q HA -0.207 4.133 4.340 -0.000 0.000 0.206 217 Q C 1.709 177.766 176.000 0.096 0.000 0.985 217 Q CA 2.188 58.044 55.803 0.088 0.000 0.863 217 Q CB -0.148 28.626 28.738 0.060 0.000 0.904 217 Q HN 0.492 nan 8.270 nan 0.000 0.422 218 S N -1.560 114.193 115.700 0.089 0.000 2.507 218 S HA -0.039 4.431 4.470 -0.000 0.000 0.235 218 S C 1.405 176.087 174.600 0.136 0.000 0.988 218 S CA 0.793 59.051 58.200 0.096 0.000 0.944 218 S CB 0.015 63.258 63.200 0.072 0.000 0.762 218 S HN 0.155 nan 8.310 nan 0.000 0.526 219 K N 0.260 120.754 120.400 0.157 0.000 2.367 219 K HA 0.439 4.759 4.320 -0.000 0.000 0.194 219 K C -0.121 176.642 176.600 0.272 0.000 1.027 219 K CA -0.223 56.212 56.287 0.247 0.000 1.075 219 K CB -0.009 32.603 32.500 0.186 0.000 0.845 219 K HN 0.380 nan 8.250 nan 0.000 0.529 220 L N 1.486 122.828 121.223 0.197 0.000 2.315 220 L HA 0.192 4.532 4.340 -0.000 0.000 0.283 220 L C 0.159 177.089 176.870 0.100 0.000 1.089 220 L CA 0.410 55.342 54.840 0.154 0.000 0.833 220 L CB 0.369 42.487 42.059 0.098 0.000 1.170 220 L HN 0.122 nan 8.230 nan 0.000 0.442 221 L N 4.036 125.285 121.223 0.044 0.000 2.607 221 L HA 0.192 4.532 4.340 -0.000 0.000 0.228 221 L C 0.620 177.507 176.870 0.029 0.000 1.123 221 L CA 0.097 54.952 54.840 0.025 0.000 0.890 221 L CB -0.636 41.371 42.059 -0.087 0.000 1.103 221 L HN 0.764 nan 8.230 nan 0.000 0.468 222 T N -2.767 111.797 114.554 0.016 0.000 2.910 222 T HA 0.736 5.086 4.350 -0.000 0.000 0.287 222 T C -0.145 174.562 174.700 0.011 0.000 1.050 222 T CA -0.553 61.555 62.100 0.014 0.000 1.011 222 T CB 2.366 71.230 68.868 -0.006 0.000 1.195 222 T HN 0.081 nan 8.240 nan 0.000 0.540 223 S N -0.351 115.354 115.700 0.009 0.000 2.567 223 S HA 0.678 5.148 4.470 -0.000 0.000 0.270 223 S C -1.221 173.319 174.600 -0.100 0.000 1.152 223 S CA -1.181 56.987 58.200 -0.054 0.000 0.835 223 S CB 2.004 65.213 63.200 0.014 0.000 1.115 223 S HN 1.160 nan 8.310 nan 0.000 0.459 224 R N 0.897 121.213 120.500 -0.307 0.000 2.803 224 R HA 0.640 4.980 4.340 -0.000 0.000 0.276 224 R C -1.494 174.385 176.300 -0.701 0.000 0.978 224 R CA -0.600 55.241 56.100 -0.432 0.000 0.939 224 R CB 1.352 31.449 30.300 -0.338 0.000 1.179 224 R HN 0.931 nan 8.270 nan 0.000 0.472 225 H N 1.159 119.900 119.070 -0.549 0.000 2.947 225 H HA 0.153 4.709 4.556 -0.000 0.000 0.354 225 H C -1.452 173.523 175.328 -0.588 0.000 1.085 225 H CA -0.829 54.954 56.048 -0.442 0.000 1.253 225 H CB 2.313 31.857 29.762 -0.364 0.000 1.757 225 H HN 0.567 nan 8.280 nan 0.000 0.523 226 D N 2.094 122.335 120.400 -0.266 0.000 2.198 226 D HA 0.152 4.792 4.640 -0.000 0.000 0.245 226 D C 0.045 176.324 176.300 -0.035 0.000 1.079 226 D CA -0.421 53.432 54.000 -0.246 0.000 0.854 226 D CB 0.710 41.426 40.800 -0.139 0.000 1.148 226 D HN 0.470 nan 8.370 nan 0.000 0.456 227 F N 1.805 121.696 119.950 -0.097 0.000 2.664 227 F HA 0.103 4.630 4.527 -0.000 0.000 0.301 227 F C 1.403 177.172 175.800 -0.051 0.000 1.126 227 F CA -0.581 57.377 58.000 -0.070 0.000 1.373 227 F CB 0.401 39.357 39.000 -0.073 0.000 1.042 227 F HN 0.041 nan 8.300 nan 0.000 0.535 228 K N 1.871 122.340 120.400 0.114 0.000 2.368 228 K HA 0.005 4.325 4.320 -0.000 0.000 0.282 228 K C 0.535 177.162 176.600 0.045 0.000 1.035 228 K CA 0.306 56.627 56.287 0.056 0.000 0.973 228 K CB 0.322 32.832 32.500 0.017 0.000 0.957 228 K HN 0.369 nan 8.250 nan 0.000 0.474 229 E N 0.609 120.826 120.200 0.029 0.000 3.673 229 E HA -0.253 4.097 4.350 -0.000 0.000 0.309 229 E C -0.769 175.836 176.600 0.010 0.000 0.819 229 E CA 0.998 57.406 56.400 0.014 0.000 1.111 229 E CB -0.781 28.926 29.700 0.011 0.000 1.561 229 E HN 0.625 nan 8.360 nan 0.000 0.450 230 K N 1.266 121.676 120.400 0.016 0.000 2.098 230 K HA 0.313 4.633 4.320 -0.000 0.000 0.261 230 K C 0.206 176.773 176.600 -0.054 0.000 0.987 230 K CA -0.343 55.937 56.287 -0.011 0.000 0.916 230 K CB 0.665 33.167 32.500 0.003 0.000 1.039 230 K HN 0.120 nan 8.250 nan 0.000 0.455 231 N N 0.589 119.249 118.700 -0.066 0.000 2.502 231 N HA 0.067 4.807 4.740 -0.000 0.000 0.280 231 N C 0.586 176.025 175.510 -0.118 0.000 1.223 231 N CA -0.700 52.304 53.050 -0.077 0.000 0.966 231 N CB 0.331 38.788 38.487 -0.051 0.000 1.203 231 N HN 0.391 nan 8.380 nan 0.000 0.565 232 L N -0.529 120.631 121.223 -0.105 0.000 2.081 232 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 232 L C 2.016 178.827 176.870 -0.098 0.000 1.080 232 L CA 1.973 56.742 54.840 -0.118 0.000 0.754 232 L CB -0.862 41.147 42.059 -0.082 0.000 0.893 232 L HN 0.793 nan 8.230 nan 0.000 0.433 233 K N 0.149 120.511 120.400 -0.065 0.000 1.985 233 K HA -0.169 4.151 4.320 -0.000 0.000 0.210 233 K C 1.967 178.536 176.600 -0.052 0.000 1.047 233 K CA 2.055 58.318 56.287 -0.040 0.000 0.932 233 K CB -0.310 32.174 32.500 -0.028 0.000 0.716 233 K HN 0.549 nan 8.250 nan 0.000 0.439 234 E N 0.052 120.213 120.200 -0.065 0.000 2.058 234 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 234 E C 2.163 178.698 176.600 -0.109 0.000 0.997 234 E CA 1.600 57.962 56.400 -0.062 0.000 0.801 234 E CB -0.263 29.409 29.700 -0.046 0.000 0.746 234 E HN 0.311 nan 8.360 nan 0.000 0.450 235 I N 1.204 121.638 120.570 -0.227 0.000 2.163 235 I HA -0.282 3.887 4.170 -0.000 0.000 0.243 235 I C 2.405 178.373 176.117 -0.247 0.000 1.085 235 I CA 1.020 62.047 61.300 -0.454 0.000 1.347 235 I CB -0.222 37.339 38.000 -0.731 0.000 1.044 235 I HN 0.023 nan 8.210 nan 0.000 0.408 236 S N 0.277 115.902 115.700 -0.125 0.000 2.383 236 S HA -0.175 4.295 4.470 -0.000 0.000 0.227 236 S C 1.570 176.238 174.600 0.113 0.000 1.026 236 S CA 1.259 59.489 58.200 0.049 0.000 0.981 236 S CB -0.295 62.971 63.200 0.111 0.000 0.818 236 S HN 0.435 nan 8.310 nan 0.000 0.472 237 D N 1.214 121.624 120.400 0.016 0.000 2.117 237 D HA -0.025 4.615 4.640 -0.000 0.000 0.198 237 D C 1.921 178.210 176.300 -0.018 0.000 0.982 237 D CA 0.514 54.506 54.000 -0.014 0.000 0.828 237 D CB -0.425 40.359 40.800 -0.027 0.000 0.967 237 D HN 0.187 nan 8.370 nan 0.000 0.464 238 L N 1.110 122.319 121.223 -0.023 0.000 1.994 238 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 238 L C 2.251 179.098 176.870 -0.038 0.000 1.071 238 L CA 1.391 56.205 54.840 -0.043 0.000 0.745 238 L CB -0.657 41.391 42.059 -0.018 0.000 0.892 238 L HN -0.014 nan 8.230 nan 0.000 0.431 239 I N -0.628 119.950 120.570 0.014 0.000 2.208 239 I HA -0.365 3.805 4.170 -0.000 0.000 0.245 239 I C 2.577 178.732 176.117 0.063 0.000 1.097 239 I CA 1.632 62.953 61.300 0.034 0.000 1.363 239 I CB -0.388 37.642 38.000 0.050 0.000 1.051 239 I HN 0.335 nan 8.210 nan 0.000 0.413 240 K N 1.198 121.660 120.400 0.102 0.000 2.002 240 K HA -0.241 4.079 4.320 -0.000 0.000 0.209 240 K C 2.262 178.842 176.600 -0.033 0.000 1.048 240 K CA 1.536 57.833 56.287 0.016 0.000 0.930 240 K CB -0.054 32.330 32.500 -0.195 0.000 0.714 240 K HN 0.089 nan 8.250 nan 0.000 0.438 241 K N 0.636 121.013 120.400 -0.037 0.000 1.991 241 K HA -0.238 4.082 4.320 -0.000 0.000 0.212 241 K C 2.003 178.594 176.600 -0.015 0.000 1.049 241 K CA 2.050 58.320 56.287 -0.029 0.000 0.932 241 K CB -0.077 32.403 32.500 -0.032 0.000 0.717 241 K HN 0.022 nan 8.250 nan 0.000 0.441 242 E N 0.823 121.001 120.200 -0.037 0.000 2.070 242 E HA -0.165 4.185 4.350 -0.000 0.000 0.197 242 E C 1.961 178.557 176.600 -0.007 0.000 1.004 242 E CA 1.266 57.644 56.400 -0.038 0.000 0.805 242 E CB -0.156 29.487 29.700 -0.096 0.000 0.744 242 E HN 0.304 nan 8.360 nan 0.000 0.451 243 L N -0.293 120.927 121.223 -0.005 0.000 2.056 243 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 243 L C 2.328 179.232 176.870 0.057 0.000 1.078 243 L CA 1.479 56.330 54.840 0.018 0.000 0.749 243 L CB -0.462 41.613 42.059 0.027 0.000 0.901 243 L HN 0.159 nan 8.230 nan 0.000 0.433 244 T N -0.711 113.867 114.554 0.040 0.000 2.833 244 T HA -0.169 4.181 4.350 -0.000 0.000 0.269 244 T C 1.391 176.137 174.700 0.077 0.000 1.054 244 T CA 1.110 63.242 62.100 0.052 0.000 1.135 244 T CB -0.183 68.697 68.868 0.019 0.000 0.869 244 T HN 0.411 nan 8.240 nan 0.000 0.466 245 E N 0.414 120.657 120.200 0.072 0.000 2.512 245 E HA 0.254 4.603 4.350 -0.000 0.000 0.195 245 E C 1.289 177.972 176.600 0.138 0.000 1.083 245 E CA 0.062 56.518 56.400 0.093 0.000 0.873 245 E CB -0.106 29.641 29.700 0.078 0.000 0.897 245 E HN 0.495 nan 8.360 nan 0.000 0.514 246 G N 2.034 110.929 108.800 0.158 0.000 2.160 246 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.244 246 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.244 246 G C -0.003 175.088 174.900 0.318 0.000 1.022 246 G CA 0.315 45.561 45.100 0.244 0.000 0.741 246 G HN 0.195 nan 8.290 nan 0.000 0.508 247 K N -0.234 120.268 120.400 0.171 0.000 2.132 247 K HA 0.796 5.116 4.320 -0.000 0.000 0.241 247 K C 0.463 176.912 176.600 -0.252 0.000 1.000 247 K CA -0.130 56.211 56.287 0.090 0.000 0.911 247 K CB 1.445 33.977 32.500 0.054 0.000 1.093 247 K HN 0.502 nan 8.250 nan 0.000 0.460 248 A N 1.327 123.819 122.820 -0.547 0.000 2.312 248 A HA 0.614 4.934 4.320 -0.000 0.000 0.326 248 A C -1.208 176.108 177.584 -0.448 0.000 1.172 248 A CA -0.624 50.917 52.037 -0.827 0.000 0.821 248 A CB 0.320 18.590 19.000 -1.217 0.000 1.166 248 A HN 0.402 nan 8.150 nan 0.000 0.493 249 L N 1.160 122.099 121.223 -0.473 0.000 2.362 249 L HA 0.724 5.064 4.340 -0.000 0.000 0.271 249 L C 0.609 177.264 176.870 -0.358 0.000 1.002 249 L CA 0.013 54.653 54.840 -0.333 0.000 0.818 249 L CB 2.105 44.008 42.059 -0.260 0.000 1.298 249 L HN 0.827 nan 8.230 nan 0.000 0.420 250 G N 1.864 110.554 108.800 -0.183 0.000 2.513 250 G HA2 0.646 4.606 3.960 -0.000 0.000 0.317 250 G HA3 0.646 4.606 3.960 -0.000 0.000 0.317 250 G C -1.984 172.927 174.900 0.018 0.000 1.277 250 G CA -0.397 44.628 45.100 -0.125 0.000 0.955 250 G HN 0.444 nan 8.290 nan 0.000 0.484 251 L N 2.492 123.693 121.223 -0.038 0.000 2.356 251 L HA 0.733 5.073 4.340 -0.000 0.000 0.277 251 L C 0.257 177.129 176.870 0.003 0.000 0.996 251 L CA -0.623 54.214 54.840 -0.004 0.000 0.822 251 L CB 2.034 44.103 42.059 0.017 0.000 1.256 251 L HN 0.578 nan 8.230 nan 0.000 0.413 252 S N 2.580 118.282 115.700 0.004 0.000 2.565 252 S HA 0.896 5.366 4.470 -0.000 0.000 0.290 252 S C -0.641 173.970 174.600 0.018 0.000 1.150 252 S CA -0.416 57.749 58.200 -0.059 0.000 1.058 252 S CB 1.286 64.474 63.200 -0.020 0.000 1.032 252 S HN 0.920 nan 8.310 nan 0.000 0.510 253 H N -1.930 117.176 119.070 0.059 0.000 3.017 253 H HA 0.667 5.223 4.556 -0.000 0.000 0.346 253 H C -0.259 175.149 175.328 0.133 0.000 1.286 253 H CA -0.583 55.523 56.048 0.097 0.000 1.120 253 H CB 0.054 29.889 29.762 0.121 0.000 1.860 253 H HN 0.718 nan 8.280 nan 0.000 0.542 254 T N -0.859 113.908 114.554 0.354 0.000 2.855 254 T HA 0.313 4.663 4.350 -0.000 0.000 0.314 254 T C -0.418 174.579 174.700 0.494 0.000 1.077 254 T CA 0.026 62.305 62.100 0.299 0.000 1.095 254 T CB 0.503 69.482 68.868 0.186 0.000 0.987 254 T HN 0.684 nan 8.240 nan 0.000 0.546 255 Y N -0.597 119.803 120.300 0.167 0.000 2.725 255 Y HA 0.460 5.010 4.550 -0.000 0.000 0.333 255 Y C -0.388 175.552 175.900 0.066 0.000 1.242 255 Y CA -1.273 56.909 58.100 0.137 0.000 1.059 255 Y CB 1.288 39.825 38.460 0.129 0.000 1.306 255 Y HN 0.845 nan 8.280 nan 0.000 0.454 256 A N 3.254 125.908 122.820 -0.277 0.000 3.074 256 A HA 0.271 4.591 4.320 -0.000 0.000 0.251 256 A C -1.068 176.473 177.584 -0.073 0.000 1.695 256 A CA 0.152 52.065 52.037 -0.207 0.000 1.343 256 A CB -1.873 16.930 19.000 -0.330 0.000 1.078 256 A HN 0.524 nan 8.150 nan 0.000 0.644 257 N N -2.264 116.483 118.700 0.078 0.000 2.525 257 N HA 0.377 5.117 4.740 -0.000 0.000 0.270 257 N C 0.468 176.030 175.510 0.087 0.000 1.321 257 N CA -0.464 52.654 53.050 0.113 0.000 0.797 257 N CB 0.603 39.227 38.487 0.229 0.000 1.529 257 N HN -0.146 nan 8.380 nan 0.000 0.491 258 V N 0.495 120.446 119.914 0.062 0.000 2.252 258 V HA -0.353 3.767 4.120 -0.000 0.000 0.255 258 V C 2.105 178.236 176.094 0.061 0.000 1.071 258 V CA 2.809 65.132 62.300 0.039 0.000 1.050 258 V CB -1.015 30.822 31.823 0.023 0.000 0.654 258 V HN 0.861 nan 8.190 nan 0.000 0.448 259 R N 0.536 121.090 120.500 0.091 0.000 2.310 259 R HA 0.284 4.624 4.340 -0.000 0.000 0.202 259 R C 0.702 177.064 176.300 0.103 0.000 0.933 259 R CA 0.054 56.210 56.100 0.094 0.000 1.054 259 R CB -0.501 29.868 30.300 0.115 0.000 0.985 259 R HN 0.435 nan 8.270 nan 0.000 0.489 260 I N 1.400 122.040 120.570 0.118 0.000 6.992 260 I HA -0.350 3.820 4.170 -0.000 0.000 0.126 260 I C -0.850 175.359 176.117 0.153 0.000 1.809 260 I CA 0.799 62.181 61.300 0.136 0.000 2.121 260 I CB -1.748 36.307 38.000 0.093 0.000 3.531 260 I HN 0.580 nan 8.210 nan 0.000 0.194 261 N N 1.009 119.815 118.700 0.177 0.000 2.718 261 N HA 0.489 5.229 4.740 -0.000 0.000 0.260 261 N C -1.051 174.501 175.510 0.070 0.000 1.089 261 N CA -0.797 52.323 53.050 0.117 0.000 1.021 261 N CB 1.140 39.703 38.487 0.127 0.000 1.618 261 N HN 0.345 nan 8.380 nan 0.000 0.554 262 H N 1.908 120.802 119.070 -0.293 0.000 2.768 262 H HA 0.720 5.276 4.556 -0.000 0.000 0.371 262 H C -1.567 173.426 175.328 -0.559 0.000 1.151 262 H CA -0.680 55.045 56.048 -0.537 0.000 1.165 262 H CB 1.596 30.691 29.762 -1.112 0.000 1.722 262 H HN 0.254 nan 8.280 nan 0.000 0.543 263 V N 6.915 126.350 119.914 -0.798 0.000 2.680 263 V HA 0.662 4.782 4.120 -0.000 0.000 0.309 263 V C -0.763 174.961 176.094 -0.616 0.000 1.052 263 V CA -0.434 61.523 62.300 -0.572 0.000 0.908 263 V CB 0.990 32.550 31.823 -0.438 0.000 1.001 263 V HN 0.806 nan 8.190 nan 0.000 0.431 264 I N 2.646 123.007 120.570 -0.350 0.000 3.264 264 I HA 0.692 4.862 4.170 -0.000 0.000 0.315 264 I C -1.078 174.900 176.117 -0.232 0.000 1.154 264 I CA -1.204 59.953 61.300 -0.239 0.000 0.962 264 I CB 2.543 40.502 38.000 -0.070 0.000 1.265 264 I HN 0.517 nan 8.210 nan 0.000 0.463 265 N N 2.179 120.732 118.700 -0.246 0.000 2.456 265 N HA 0.539 5.279 4.740 -0.000 0.000 0.288 265 N C -1.122 174.050 175.510 -0.564 0.000 1.059 265 N CA -0.455 52.299 53.050 -0.493 0.000 0.946 265 N CB 1.955 40.066 38.487 -0.627 0.000 1.150 265 N HN 0.554 nan 8.380 nan 0.000 0.479 266 L N 2.871 123.729 121.223 -0.608 0.000 2.277 266 L HA 0.373 4.713 4.340 -0.000 0.000 0.284 266 L C -0.484 176.077 176.870 -0.515 0.000 1.028 266 L CA -0.500 54.083 54.840 -0.429 0.000 0.835 266 L CB 0.475 42.375 42.059 -0.264 0.000 1.215 266 L HN 0.771 nan 8.230 nan 0.000 0.425 267 W N 3.706 124.913 121.300 -0.155 0.000 2.539 267 W HA 0.286 4.946 4.660 -0.000 0.000 0.281 267 W C 1.180 177.476 176.519 -0.371 0.000 1.220 267 W CA 0.267 57.525 57.345 -0.146 0.000 1.332 267 W CB 0.291 29.746 29.460 -0.009 0.000 1.095 267 W HN 0.556 nan 8.180 nan 0.000 0.571 268 G N -0.698 107.797 108.800 -0.509 0.000 2.672 268 G HA2 0.712 4.672 3.960 -0.000 0.000 0.292 268 G HA3 0.712 4.672 3.960 -0.000 0.000 0.292 268 G C -1.899 172.657 174.900 -0.573 0.000 1.375 268 G CA -0.460 43.912 45.100 -1.213 0.000 0.890 268 G HN 0.118 nan 8.290 nan 0.000 0.476 269 A N 0.600 123.121 122.820 -0.499 0.000 2.549 269 A HA 0.766 5.086 4.320 -0.000 0.000 0.297 269 A C -1.783 175.638 177.584 -0.272 0.000 1.061 269 A CA -0.664 51.166 52.037 -0.346 0.000 0.690 269 A CB 2.097 20.878 19.000 -0.365 0.000 1.287 269 A HN 0.473 nan 8.150 nan 0.000 0.402 270 D N 0.346 120.496 120.400 -0.415 0.000 2.350 270 D HA 0.769 5.409 4.640 -0.000 0.000 0.245 270 D C -1.178 174.793 176.300 -0.549 0.000 1.036 270 D CA 0.343 54.209 54.000 -0.224 0.000 0.848 270 D CB 1.349 42.111 40.800 -0.064 0.000 1.307 270 D HN 0.260 nan 8.370 nan 0.000 0.469 271 F N 0.403 120.337 119.950 -0.026 0.000 2.593 271 F HA 0.287 4.814 4.527 -0.000 0.000 0.320 271 F C 0.535 176.325 175.800 -0.016 0.000 1.060 271 F CA -1.090 56.892 58.000 -0.031 0.000 0.940 271 F CB 1.281 40.260 39.000 -0.035 0.000 1.268 271 F HN 0.128 nan 8.300 nan 0.000 0.475 272 D N -1.139 119.353 120.400 0.153 0.000 2.506 272 D HA 0.241 4.881 4.640 -0.000 0.000 0.272 272 D C 1.068 177.422 176.300 0.089 0.000 1.214 272 D CA -0.270 53.783 54.000 0.088 0.000 1.067 272 D CB 0.292 41.120 40.800 0.047 0.000 1.117 272 D HN 0.414 nan 8.370 nan 0.000 0.578 273 S N -0.503 115.231 115.700 0.056 0.000 2.419 273 S HA -0.249 4.221 4.470 -0.000 0.000 0.235 273 S C 0.961 175.583 174.600 0.038 0.000 1.019 273 S CA 1.117 59.344 58.200 0.044 0.000 0.982 273 S CB -0.833 62.386 63.200 0.031 0.000 0.789 273 S HN 0.524 nan 8.310 nan 0.000 0.490 274 N N 1.164 119.887 118.700 0.039 0.000 2.398 274 N HA 0.355 5.095 4.740 -0.000 0.000 0.188 274 N C 1.168 176.700 175.510 0.036 0.000 1.122 274 N CA 0.627 53.694 53.050 0.029 0.000 0.866 274 N CB 0.205 38.704 38.487 0.021 0.000 0.970 274 N HN 0.600 nan 8.380 nan 0.000 0.462 275 G N -0.240 108.598 108.800 0.064 0.000 2.179 275 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 275 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 275 G C -0.266 174.737 174.900 0.172 0.000 0.977 275 G CA -0.371 44.773 45.100 0.072 0.000 0.641 275 G HN 0.291 nan 8.290 nan 0.000 0.533 276 N N 0.232 119.014 118.700 0.138 0.000 2.499 276 N HA 0.429 5.168 4.740 -0.000 0.000 0.281 276 N C 0.373 175.942 175.510 0.098 0.000 1.098 276 N CA -0.513 52.599 53.050 0.104 0.000 0.979 276 N CB 1.545 40.048 38.487 0.026 0.000 1.121 276 N HN 0.248 nan 8.380 nan 0.000 0.466 277 L N 2.587 123.805 121.223 -0.007 0.000 2.514 277 L HA -0.056 4.283 4.340 -0.000 0.000 0.280 277 L C 1.387 178.117 176.870 -0.233 0.000 1.223 277 L CA 0.960 55.608 54.840 -0.320 0.000 0.864 277 L CB 0.508 42.359 42.059 -0.346 0.000 1.118 277 L HN 0.436 nan 8.230 nan 0.000 0.494 278 K N 3.068 123.289 120.400 -0.298 0.000 2.367 278 K HA 0.510 4.830 4.320 -0.000 0.000 0.198 278 K C -0.345 176.134 176.600 -0.200 0.000 1.132 278 K CA 0.798 56.986 56.287 -0.166 0.000 0.941 278 K CB 0.746 33.184 32.500 -0.102 0.000 1.052 278 K HN 0.687 nan 8.250 nan 0.000 0.507 279 A N 0.939 123.560 122.820 -0.330 0.000 2.601 279 A HA 0.680 5.000 4.320 -0.000 0.000 0.291 279 A C -1.338 175.945 177.584 -0.502 0.000 1.075 279 A CA -0.815 50.966 52.037 -0.426 0.000 0.671 279 A CB 1.019 19.678 19.000 -0.568 0.000 1.277 279 A HN 0.143 nan 8.150 nan 0.000 0.417 280 I N -2.500 117.732 120.570 -0.562 0.000 2.969 280 I HA 0.813 4.983 4.170 -0.000 0.000 0.307 280 I C -1.726 173.948 176.117 -0.739 0.000 1.149 280 I CA -1.042 59.949 61.300 -0.515 0.000 1.008 280 I CB 2.110 39.930 38.000 -0.301 0.000 1.232 280 I HN 0.552 nan 8.210 nan 0.000 0.435 281 Y N 3.814 123.913 120.300 -0.336 0.000 2.341 281 Y HA 0.720 5.270 4.550 -0.000 0.000 0.338 281 Y C 0.175 175.987 175.900 -0.147 0.000 0.965 281 Y CA -0.801 57.168 58.100 -0.218 0.000 1.108 281 Y CB 1.918 40.257 38.460 -0.202 0.000 1.180 281 Y HN 0.572 nan 8.280 nan 0.000 0.458 282 V N -0.861 119.025 119.914 -0.045 0.000 3.167 282 V HA 0.952 5.072 4.120 -0.000 0.000 0.310 282 V C -0.600 175.591 176.094 0.161 0.000 1.207 282 V CA -1.050 61.252 62.300 0.003 0.000 1.059 282 V CB 1.959 33.617 31.823 -0.274 0.000 1.079 282 V HN 0.725 nan 8.190 nan 0.000 0.446 283 T N -0.709 114.006 114.554 0.268 0.000 2.861 283 T HA 0.701 5.051 4.350 -0.000 0.000 0.287 283 T C -1.308 173.487 174.700 0.158 0.000 1.003 283 T CA -0.304 61.985 62.100 0.315 0.000 0.977 283 T CB 1.704 70.924 68.868 0.587 0.000 0.996 283 T HN 1.035 nan 8.240 nan 0.000 0.448 284 D N 1.244 121.730 120.400 0.143 0.000 2.696 284 D HA 0.309 4.949 4.640 -0.000 0.000 0.251 284 D C 1.255 177.633 176.300 0.129 0.000 1.188 284 D CA -0.597 53.487 54.000 0.139 0.000 0.876 284 D CB 2.240 43.181 40.800 0.236 0.000 1.334 284 D HN 0.542 nan 8.370 nan 0.000 0.540 285 S N 2.413 118.146 115.700 0.055 0.000 2.469 285 S HA -0.140 4.330 4.470 -0.000 0.000 0.238 285 S C 0.973 175.647 174.600 0.123 0.000 0.998 285 S CA 0.717 58.925 58.200 0.013 0.000 0.957 285 S CB 0.120 63.243 63.200 -0.128 0.000 0.764 285 S HN 0.388 nan 8.310 nan 0.000 0.514 286 D N 1.683 122.240 120.400 0.262 0.000 2.249 286 D HA 0.187 4.827 4.640 -0.000 0.000 0.205 286 D C 0.676 177.185 176.300 0.349 0.000 0.962 286 D CA 0.376 54.615 54.000 0.399 0.000 0.860 286 D CB -0.174 40.885 40.800 0.433 0.000 0.955 286 D HN 0.320 nan 8.370 nan 0.000 0.505 287 S N 0.752 116.605 115.700 0.255 0.000 2.589 287 S HA 0.015 4.485 4.470 -0.000 0.000 0.265 287 S C 0.388 175.089 174.600 0.169 0.000 1.342 287 S CA -0.606 57.712 58.200 0.197 0.000 1.005 287 S CB 0.551 63.851 63.200 0.167 0.000 0.909 287 S HN 0.188 nan 8.310 nan 0.000 0.555 288 N N 0.851 119.625 118.700 0.124 0.000 2.454 288 N HA 0.050 4.790 4.740 -0.000 0.000 0.254 288 N C 0.887 176.450 175.510 0.088 0.000 1.228 288 N CA 0.210 53.322 53.050 0.102 0.000 0.900 288 N CB 0.874 39.398 38.487 0.062 0.000 1.089 288 N HN 0.636 nan 8.380 nan 0.000 0.449 289 A N 2.366 125.239 122.820 0.088 0.000 2.125 289 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 289 A C 1.863 179.495 177.584 0.080 0.000 1.156 289 A CA 1.776 53.857 52.037 0.073 0.000 0.671 289 A CB -0.529 18.512 19.000 0.069 0.000 0.794 289 A HN 0.761 nan 8.150 nan 0.000 0.459 290 S N -0.997 114.744 115.700 0.068 0.000 2.558 290 S HA 0.119 4.589 4.470 -0.000 0.000 0.217 290 S C 1.488 176.116 174.600 0.047 0.000 0.975 290 S CA 0.334 58.576 58.200 0.070 0.000 0.912 290 S CB -0.219 63.015 63.200 0.057 0.000 0.776 290 S HN 0.339 nan 8.310 nan 0.000 0.526 291 I N 1.960 122.528 120.570 -0.003 0.000 2.296 291 I HA 0.218 4.388 4.170 -0.000 0.000 0.242 291 I C 2.057 178.249 176.117 0.126 0.000 1.087 291 I CA 1.468 62.689 61.300 -0.133 0.000 1.393 291 I CB -2.207 35.708 38.000 -0.141 0.000 1.093 291 I HN 0.532 nan 8.210 nan 0.000 0.421 292 G N 1.352 110.266 108.800 0.191 0.000 2.498 292 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.251 292 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.251 292 G C 0.108 175.191 174.900 0.305 0.000 1.170 292 G CA 0.170 45.483 45.100 0.354 0.000 0.944 292 G HN 0.284 nan 8.290 nan 0.000 0.567 293 M N 1.621 121.329 119.600 0.179 0.000 2.227 293 M HA 0.562 5.042 4.480 -0.000 0.000 0.349 293 M C 0.188 176.581 176.300 0.156 0.000 1.443 293 M CA 0.680 55.946 55.300 -0.057 0.000 1.110 293 M CB 0.164 32.405 32.600 -0.599 0.000 1.773 293 M HN 0.438 nan 8.290 nan 0.000 0.463 294 K N 3.837 124.341 120.400 0.173 0.000 2.156 294 K HA 0.426 4.746 4.320 -0.000 0.000 0.254 294 K C -0.933 175.725 176.600 0.097 0.000 0.950 294 K CA -0.878 55.530 56.287 0.202 0.000 0.849 294 K CB 1.580 34.129 32.500 0.082 0.000 1.100 294 K HN 0.516 nan 8.250 nan 0.000 0.434 295 K N 3.328 123.829 120.400 0.169 0.000 2.240 295 K HA 0.229 4.549 4.320 -0.000 0.000 0.271 295 K C -1.252 175.305 176.600 -0.072 0.000 1.018 295 K CA -0.355 55.820 56.287 -0.187 0.000 0.874 295 K CB 0.586 32.987 32.500 -0.165 0.000 1.098 295 K HN 0.588 nan 8.250 nan 0.000 0.458 296 Y N 3.170 123.203 120.300 -0.445 0.000 2.446 296 Y HA 0.309 4.859 4.550 -0.000 0.000 0.338 296 Y C -0.127 175.478 175.900 -0.492 0.000 1.055 296 Y CA -1.390 56.520 58.100 -0.316 0.000 1.101 296 Y CB 1.393 39.745 38.460 -0.180 0.000 1.221 296 Y HN 0.418 nan 8.280 nan 0.000 0.460 297 F N 1.309 121.234 119.950 -0.043 0.000 2.379 297 F HA 0.463 4.990 4.527 -0.000 0.000 0.332 297 F C -0.146 175.583 175.800 -0.117 0.000 1.096 297 F CA -0.669 57.265 58.000 -0.110 0.000 1.105 297 F CB 1.174 40.109 39.000 -0.109 0.000 1.189 297 F HN -0.012 nan 8.300 nan 0.000 0.515 298 V N 1.395 121.326 119.914 0.029 0.000 2.604 298 V HA 0.952 5.072 4.120 -0.000 0.000 0.305 298 V C 0.009 176.087 176.094 -0.027 0.000 1.043 298 V CA -0.653 61.622 62.300 -0.040 0.000 0.888 298 V CB 1.340 33.089 31.823 -0.123 0.000 0.995 298 V HN 0.974 nan 8.190 nan 0.000 0.429 299 G N 1.954 110.728 108.800 -0.043 0.000 2.519 299 G HA2 0.492 4.452 3.960 -0.000 0.000 0.292 299 G HA3 0.492 4.452 3.960 -0.000 0.000 0.292 299 G C -1.631 173.237 174.900 -0.053 0.000 1.507 299 G CA -0.603 44.470 45.100 -0.045 0.000 0.806 299 G HN 0.519 nan 8.290 nan 0.000 0.523 300 V N 2.216 122.100 119.914 -0.050 0.000 2.455 300 V HA 0.282 4.401 4.120 -0.000 0.000 0.273 300 V C 0.546 176.613 176.094 -0.045 0.000 1.045 300 V CA -0.734 61.537 62.300 -0.048 0.000 0.976 300 V CB 0.493 32.289 31.823 -0.044 0.000 0.993 300 V HN 0.894 nan 8.190 nan 0.000 0.475 301 N N 3.585 122.260 118.700 -0.042 0.000 2.476 301 N HA 0.186 4.926 4.740 -0.000 0.000 0.287 301 N C 1.055 176.544 175.510 -0.036 0.000 1.262 301 N CA -0.338 52.687 53.050 -0.042 0.000 0.980 301 N CB 0.367 38.829 38.487 -0.041 0.000 1.163 301 N HN 0.320 nan 8.380 nan 0.000 0.592 302 S N -0.987 114.692 115.700 -0.035 0.000 2.402 302 S HA -0.140 4.330 4.470 -0.000 0.000 0.233 302 S C 1.539 176.124 174.600 -0.025 0.000 1.030 302 S CA 1.366 59.548 58.200 -0.030 0.000 1.003 302 S CB -0.700 62.482 63.200 -0.030 0.000 0.813 302 S HN 0.786 nan 8.310 nan 0.000 0.477 303 A N 0.231 123.037 122.820 -0.023 0.000 2.251 303 A HA 0.505 4.825 4.320 -0.000 0.000 0.209 303 A C 1.620 179.193 177.584 -0.018 0.000 1.187 303 A CA 0.671 52.697 52.037 -0.018 0.000 0.823 303 A CB -0.759 18.233 19.000 -0.014 0.000 0.846 303 A HN 0.919 nan 8.150 nan 0.000 0.486 304 G N -0.489 108.298 108.800 -0.022 0.000 2.143 304 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.248 304 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.248 304 G C -0.046 174.839 174.900 -0.025 0.000 0.991 304 G CA 0.424 45.510 45.100 -0.024 0.000 0.689 304 G HN 0.396 nan 8.290 nan 0.000 0.522 305 K N 0.249 120.635 120.400 -0.024 0.000 2.138 305 K HA 0.594 4.914 4.320 -0.000 0.000 0.263 305 K C 0.479 177.058 176.600 -0.035 0.000 0.965 305 K CA -0.865 55.409 56.287 -0.022 0.000 0.868 305 K CB 2.175 34.670 32.500 -0.007 0.000 1.083 305 K HN 0.082 nan 8.250 nan 0.000 0.443 306 V N 2.317 122.202 119.914 -0.048 0.000 2.479 306 V HA 0.287 4.407 4.120 -0.000 0.000 0.281 306 V C 0.400 176.464 176.094 -0.049 0.000 1.031 306 V CA -0.084 62.172 62.300 -0.073 0.000 1.038 306 V CB 0.488 32.231 31.823 -0.132 0.000 0.981 306 V HN 0.876 nan 8.190 nan 0.000 0.478 307 A N 6.444 129.233 122.820 -0.052 0.000 2.485 307 A HA 0.990 5.309 4.320 -0.000 0.000 0.292 307 A C -0.750 176.797 177.584 -0.062 0.000 1.147 307 A CA -0.756 51.253 52.037 -0.047 0.000 0.750 307 A CB 1.816 20.786 19.000 -0.049 0.000 1.331 307 A HN 0.931 nan 8.150 nan 0.000 0.419 308 I N -2.002 118.512 120.570 -0.093 0.000 2.828 308 I HA 0.914 5.084 4.170 -0.000 0.000 0.302 308 I C -0.487 175.467 176.117 -0.271 0.000 1.101 308 I CA -0.650 60.574 61.300 -0.126 0.000 1.031 308 I CB 2.138 40.104 38.000 -0.056 0.000 1.231 308 I HN 0.750 nan 8.210 nan 0.000 0.427 309 S N 2.516 118.024 115.700 -0.321 0.000 2.615 309 S HA 0.670 5.140 4.470 -0.000 0.000 0.268 309 S C 0.079 174.502 174.600 -0.295 0.000 1.146 309 S CA 0.004 57.970 58.200 -0.390 0.000 0.818 309 S CB 1.535 64.632 63.200 -0.173 0.000 1.111 309 S HN 1.120 nan 8.310 nan 0.000 0.465 310 A N 1.438 124.130 122.820 -0.213 0.000 2.235 310 A HA 0.417 4.737 4.320 -0.000 0.000 0.208 310 A C 0.492 178.248 177.584 0.287 0.000 1.172 310 A CA 0.592 52.692 52.037 0.105 0.000 0.786 310 A CB -0.365 18.708 19.000 0.122 0.000 0.804 310 A HN 0.590 nan 8.150 nan 0.000 0.479 311 K N -0.301 120.203 120.400 0.174 0.000 2.556 311 K HA 0.344 4.664 4.320 -0.000 0.000 0.274 311 K C -0.984 175.391 176.600 -0.376 0.000 0.966 311 K CA -0.835 55.394 56.287 -0.096 0.000 0.865 311 K CB 1.628 34.062 32.500 -0.111 0.000 1.444 311 K HN 0.272 nan 8.250 nan 0.000 0.433 312 E N 1.256 120.913 120.200 -0.906 0.000 2.598 312 E HA -0.120 4.230 4.350 -0.000 0.000 0.273 312 E C -0.182 176.248 176.600 -0.283 0.000 1.029 312 E CA 0.439 56.435 56.400 -0.674 0.000 0.985 312 E CB 0.291 29.648 29.700 -0.571 0.000 0.988 312 E HN 0.204 nan 8.360 nan 0.000 0.460 313 I N 3.590 124.054 120.570 -0.177 0.000 2.269 313 I HA 0.096 4.266 4.170 -0.000 0.000 0.293 313 I C 0.598 176.651 176.117 -0.107 0.000 1.106 313 I CA 0.453 61.687 61.300 -0.111 0.000 1.248 313 I CB -0.045 37.913 38.000 -0.069 0.000 1.444 313 I HN 0.477 nan 8.210 nan 0.000 0.497 314 K N 3.955 124.292 120.400 -0.105 0.000 3.430 314 K HA 0.363 4.683 4.320 -0.000 0.000 0.275 314 K C 0.820 177.378 176.600 -0.070 0.000 0.982 314 K CA -0.649 55.585 56.287 -0.089 0.000 1.580 314 K CB 1.090 33.532 32.500 -0.097 0.000 3.291 314 K HN 0.302 nan 8.250 nan 0.000 0.986 315 E N 0.556 120.718 120.200 -0.063 0.000 2.541 315 E HA -0.031 4.319 4.350 -0.000 0.000 0.219 315 E C 0.053 176.622 176.600 -0.051 0.000 0.922 315 E CA 0.264 56.633 56.400 -0.052 0.000 1.095 315 E CB 0.677 30.351 29.700 -0.044 0.000 1.112 315 E HN 0.410 nan 8.360 nan 0.000 0.516 316 D N 0.589 120.954 120.400 -0.059 0.000 2.339 316 D HA 0.027 4.667 4.640 -0.000 0.000 0.217 316 D C -0.236 176.027 176.300 -0.062 0.000 1.050 316 D CA 0.283 54.250 54.000 -0.056 0.000 0.856 316 D CB 0.175 40.941 40.800 -0.057 0.000 0.922 316 D HN 0.005 nan 8.370 nan 0.000 0.518 317 N N 0.334 118.992 118.700 -0.070 0.000 2.812 317 N HA 0.056 4.796 4.740 -0.000 0.000 0.262 317 N C 0.454 175.919 175.510 -0.076 0.000 1.241 317 N CA -0.151 52.853 53.050 -0.076 0.000 0.854 317 N CB 0.670 39.101 38.487 -0.094 0.000 1.506 317 N HN 0.043 nan 8.380 nan 0.000 0.576 318 I N 0.459 120.990 120.570 -0.065 0.000 3.603 318 I HA 0.385 4.555 4.170 -0.000 0.000 0.297 318 I C 1.100 177.177 176.117 -0.066 0.000 1.269 318 I CA 0.238 61.502 61.300 -0.059 0.000 1.361 318 I CB -0.248 37.725 38.000 -0.045 0.000 1.063 318 I HN 0.559 nan 8.210 nan 0.000 0.448 319 G N 1.825 110.576 108.800 -0.082 0.000 2.682 319 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.256 319 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.256 319 G C -0.170 174.678 174.900 -0.087 0.000 1.333 319 G CA -0.110 44.925 45.100 -0.109 0.000 0.904 319 G HN 0.989 nan 8.290 nan 0.000 0.569 320 A N -0.487 122.260 122.820 -0.121 0.000 2.292 320 A HA 0.705 5.025 4.320 -0.000 0.000 0.319 320 A C 0.422 177.995 177.584 -0.017 0.000 1.206 320 A CA 0.673 52.674 52.037 -0.061 0.000 0.835 320 A CB 1.199 20.120 19.000 -0.132 0.000 1.164 320 A HN 1.081 nan 8.150 nan 0.000 0.505 321 Q N 1.819 121.647 119.800 0.048 0.000 2.332 321 Q HA 0.386 4.726 4.340 -0.000 0.000 0.263 321 Q C -0.148 175.932 176.000 0.135 0.000 0.979 321 Q CA -0.416 55.426 55.803 0.064 0.000 0.885 321 Q CB 0.658 29.432 28.738 0.060 0.000 1.218 321 Q HN 0.804 nan 8.270 nan 0.000 0.405 322 V N 3.411 123.408 119.914 0.140 0.000 2.530 322 V HA 0.140 4.260 4.120 -0.000 0.000 0.282 322 V C 0.676 176.933 176.094 0.272 0.000 1.048 322 V CA -0.074 62.374 62.300 0.247 0.000 0.997 322 V CB 0.633 32.625 31.823 0.281 0.000 0.987 322 V HN 0.939 nan 8.190 nan 0.000 0.477 323 L N 3.706 125.032 121.223 0.172 0.000 2.349 323 L HA 0.615 4.955 4.340 -0.000 0.000 0.200 323 L C 1.274 178.016 176.870 -0.214 0.000 1.064 323 L CA 0.986 55.847 54.840 0.035 0.000 0.821 323 L CB -0.065 41.988 42.059 -0.009 0.000 1.027 323 L HN 0.906 nan 8.230 nan 0.000 0.476 324 G N -0.568 107.955 108.800 -0.462 0.000 2.687 324 G HA2 0.571 4.531 3.960 -0.000 0.000 0.291 324 G HA3 0.571 4.531 3.960 -0.000 0.000 0.291 324 G C -2.344 171.887 174.900 -1.115 0.000 1.420 324 G CA -0.326 44.175 45.100 -0.998 0.000 0.796 324 G HN -0.158 nan 8.290 nan 0.000 0.485 325 L N -0.843 119.627 121.223 -1.255 0.000 2.409 325 L HA 0.908 5.247 4.340 -0.000 0.000 0.262 325 L C -1.741 174.570 176.870 -0.933 0.000 0.992 325 L CA -0.810 53.534 54.840 -0.826 0.000 0.817 325 L CB 1.907 43.628 42.059 -0.563 0.000 1.350 325 L HN 0.445 nan 8.230 nan 0.000 0.411 326 F N 1.071 120.872 119.950 -0.249 0.000 2.576 326 F HA 0.819 5.346 4.527 -0.000 0.000 0.313 326 F C 0.127 175.829 175.800 -0.164 0.000 1.078 326 F CA -0.450 57.428 58.000 -0.204 0.000 0.921 326 F CB 2.499 41.340 39.000 -0.264 0.000 1.232 326 F HN 0.525 nan 8.300 nan 0.000 0.459 327 T N 0.380 114.968 114.554 0.057 0.000 2.896 327 T HA 0.792 5.142 4.350 -0.000 0.000 0.297 327 T C -1.877 172.833 174.700 0.017 0.000 1.108 327 T CA -0.786 61.313 62.100 -0.002 0.000 1.004 327 T CB 1.954 70.830 68.868 0.013 0.000 1.159 327 T HN 0.623 nan 8.240 nan 0.000 0.499 328 L N 1.471 122.706 121.223 0.021 0.000 2.409 328 L HA 0.775 5.115 4.340 -0.000 0.000 0.272 328 L C -0.660 176.386 176.870 0.293 0.000 0.980 328 L CA -0.177 54.731 54.840 0.113 0.000 0.826 328 L CB 2.194 44.324 42.059 0.117 0.000 1.268 328 L HN 0.914 nan 8.230 nan 0.000 0.407 329 S N 0.988 116.868 115.700 0.300 0.000 2.651 329 S HA 0.416 4.886 4.470 -0.000 0.000 0.291 329 S C 1.128 176.028 174.600 0.500 0.000 1.141 329 S CA 0.065 58.494 58.200 0.381 0.000 1.027 329 S CB 1.652 65.001 63.200 0.247 0.000 1.043 329 S HN 0.824 nan 8.310 nan 0.000 0.530 330 T N -0.738 114.066 114.554 0.417 0.000 2.867 330 T HA 0.098 4.448 4.350 -0.000 0.000 0.268 330 T C 1.510 176.402 174.700 0.321 0.000 1.057 330 T CA 0.905 63.159 62.100 0.255 0.000 1.136 330 T CB -0.887 68.005 68.868 0.041 0.000 0.874 330 T HN 1.401 nan 8.240 nan 0.000 0.466 331 G N 2.141 111.129 108.800 0.313 0.000 2.225 331 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.267 331 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.267 331 G C 0.693 175.828 174.900 0.390 0.000 1.024 331 G CA 0.809 46.121 45.100 0.353 0.000 0.784 331 G HN 0.886 nan 8.290 nan 0.000 0.507 332 Q N -0.075 119.948 119.800 0.371 0.000 2.226 332 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 332 Q C 1.929 178.169 176.000 0.400 0.000 0.975 332 Q CA 1.716 57.801 55.803 0.471 0.000 0.866 332 Q CB -0.292 28.579 28.738 0.221 0.000 0.915 332 Q HN 0.622 nan 8.270 nan 0.000 0.440 333 D N 0.610 121.158 120.400 0.247 0.000 2.234 333 D HA -0.071 4.569 4.640 -0.000 0.000 0.205 333 D C 1.315 177.693 176.300 0.129 0.000 0.962 333 D CA 0.957 55.059 54.000 0.171 0.000 0.855 333 D CB -0.096 40.782 40.800 0.129 0.000 0.951 333 D HN 0.203 nan 8.370 nan 0.000 0.500 334 S N -0.128 115.619 115.700 0.078 0.000 2.522 334 S HA 0.024 4.494 4.470 -0.000 0.000 0.227 334 S C 0.164 174.633 174.600 -0.218 0.000 0.986 334 S CA -0.233 57.907 58.200 -0.099 0.000 0.929 334 S CB -0.256 62.840 63.200 -0.175 0.000 0.769 334 S HN 0.318 nan 8.310 nan 0.000 0.529 335 W N 2.744 124.019 121.300 -0.041 0.000 2.158 335 W HA 0.398 5.058 4.660 -0.000 0.000 0.339 335 W C 0.671 177.181 176.519 -0.014 0.000 1.294 335 W CA -0.001 57.315 57.345 -0.049 0.000 1.231 335 W CB 0.230 29.700 29.460 0.016 0.000 1.143 335 W HN 0.061 nan 8.180 nan 0.000 0.571 336 N N 0.211 119.077 118.700 0.277 0.000 2.555 336 N HA 0.092 4.832 4.740 -0.000 0.000 0.265 336 N C -0.647 174.993 175.510 0.217 0.000 1.135 336 N CA -0.618 52.541 53.050 0.181 0.000 0.925 336 N CB 1.357 39.899 38.487 0.093 0.000 1.662 336 N HN 0.527 nan 8.380 nan 0.000 0.489 337 Q N 0.212 120.113 119.800 0.169 0.000 2.246 337 Q HA 0.183 4.523 4.340 -0.000 0.000 0.202 337 Q C 0.095 176.166 176.000 0.118 0.000 0.883 337 Q CA 0.200 56.104 55.803 0.168 0.000 0.952 337 Q CB 0.394 29.203 28.738 0.119 0.000 1.078 337 Q HN 0.770 nan 8.270 nan 0.000 0.493 338 T N 0.000 114.614 114.554 0.100 0.000 3.816 338 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 338 T CA 0.000 62.139 62.100 0.066 0.000 1.349 338 T CB 0.000 68.894 68.868 0.043 0.000 0.612 338 T HN 0.000 nan 8.240 nan 0.000 0.658