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 1voy_1_D DATA FIRST_RESID 4 DATA SEQUENCE KKYRPYTPSR RQMTTADFSG LTKKRPEKAL TEALPKTGGR NNRGRITSRF DATA SEQUENCE IGGGHKRLYR IIDFKRRDKS GVNAKVAAIE YDPNRSARIA LLHYADGEKR DATA SEQUENCE YILAPEGLTV GATVNAGPEA EPKLGNALPL RFVPVGAVVH ALELVPGKGA DATA SEQUENCE QLARSAGTSV QVQGKESDYV IVRLPSGELR RVHSECYATI GAVGNAEHKN DATA SEQUENCE IVLGKAGRSR WLGRKPHQRG SAMNPVDHPH GGGEGRTGAG RVPVTPWGKP DATA SEQUENCE TKGLKTRRKR KTSDRFIVTR 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.525 176.600 -0.125 0.000 0.988 4 K CA 0.000 56.237 56.287 -0.084 0.000 0.838 4 K CB 0.000 32.456 32.500 -0.073 0.000 1.064 5 K N -0.176 120.126 120.400 -0.162 0.000 2.830 5 K HA 0.242 4.562 4.320 -0.000 0.000 0.248 5 K C -0.312 176.096 176.600 -0.320 0.000 2.020 5 K CA -0.268 55.830 56.287 -0.315 0.000 1.136 5 K CB 0.116 32.294 32.500 -0.537 0.000 2.323 5 K HN -0.041 nan 8.250 nan 0.000 0.385 6 Y N 2.471 122.776 120.300 0.009 0.000 2.220 6 Y HA 0.159 4.709 4.550 -0.000 0.000 0.347 6 Y C 0.393 176.300 175.900 0.012 0.000 1.311 6 Y CA -0.054 58.054 58.100 0.014 0.000 1.593 6 Y CB 0.237 38.712 38.460 0.025 0.000 1.419 6 Y HN -0.075 nan 8.280 nan 0.000 0.614 7 R N 1.902 122.539 120.500 0.228 0.000 2.216 7 R HA 0.233 4.573 4.340 -0.000 0.000 0.332 7 R C -2.070 174.278 176.300 0.079 0.000 1.056 7 R CA -1.073 55.096 56.100 0.114 0.000 0.901 7 R CB 0.394 30.747 30.300 0.087 0.000 1.039 7 R HN 0.502 nan 8.270 nan 0.000 0.456 8 P HA -0.003 nan 4.420 nan 0.000 0.493 8 P C -1.090 176.273 177.300 0.106 0.000 0.671 8 P CA -0.143 63.005 63.100 0.081 0.000 2.306 8 P CB 0.136 31.881 31.700 0.075 0.000 1.089 9 Y N 2.040 122.329 120.300 -0.019 0.000 2.691 9 Y HA 0.505 5.055 4.550 -0.000 0.000 0.338 9 Y C -0.144 175.754 175.900 -0.003 0.000 1.148 9 Y CA -0.199 57.894 58.100 -0.013 0.000 1.430 9 Y CB -0.298 38.148 38.460 -0.023 0.000 1.303 9 Y HN -0.137 nan 8.280 nan 0.000 0.499 10 T N 7.121 121.677 114.554 0.004 0.000 2.738 10 T HA 0.305 4.655 4.350 -0.000 0.000 0.298 10 T C -2.090 172.585 174.700 -0.042 0.000 0.962 10 T CA -2.258 59.867 62.100 0.043 0.000 0.972 10 T CB 0.892 69.800 68.868 0.066 0.000 0.928 10 T HN 0.397 nan 8.240 nan 0.000 0.474 11 P HA 0.052 nan 4.420 nan 0.000 0.278 11 P C -0.002 177.305 177.300 0.012 0.000 1.366 11 P CA 0.180 63.286 63.100 0.009 0.000 0.750 11 P CB -0.273 31.482 31.700 0.092 0.000 1.271 12 S N 1.052 116.768 115.700 0.026 0.000 3.806 12 S HA 0.041 4.511 4.470 -0.000 0.000 0.218 12 S C 0.523 175.167 174.600 0.073 0.000 1.146 12 S CA -0.013 58.245 58.200 0.096 0.000 1.030 12 S CB -0.902 62.364 63.200 0.110 0.000 1.617 12 S HN 0.224 nan 8.310 nan 0.000 0.487 13 R N 2.096 122.630 120.500 0.055 0.000 2.404 13 R HA 0.074 4.414 4.340 -0.000 0.000 0.315 13 R C 0.652 177.006 176.300 0.089 0.000 1.032 13 R CA -0.072 56.050 56.100 0.037 0.000 0.992 13 R CB 0.210 30.519 30.300 0.014 0.000 0.959 13 R HN 0.366 nan 8.270 nan 0.000 0.428 14 R N 3.722 124.260 120.500 0.063 0.000 3.641 14 R HA -0.107 4.233 4.340 -0.000 0.000 0.189 14 R C -0.534 175.808 176.300 0.070 0.000 1.706 14 R CA 0.349 56.495 56.100 0.077 0.000 1.311 14 R CB -0.203 30.111 30.300 0.024 0.000 1.330 14 R HN 0.550 nan 8.270 nan 0.000 0.727 15 Q N 2.469 122.330 119.800 0.102 0.000 2.422 15 Q HA -0.238 4.102 4.340 -0.000 0.000 0.313 15 Q C -1.090 174.927 176.000 0.029 0.000 1.308 15 Q CA 0.889 56.732 55.803 0.066 0.000 0.841 15 Q CB -0.260 28.516 28.738 0.063 0.000 0.948 15 Q HN 0.739 nan 8.270 nan 0.000 0.307 16 M N 0.848 120.456 119.600 0.014 0.000 3.003 16 M HA 0.264 4.744 4.480 -0.000 0.000 0.148 16 M C 0.098 176.395 176.300 -0.005 0.000 1.643 16 M CA 0.528 55.830 55.300 0.003 0.000 1.598 16 M CB 0.829 33.429 32.600 -0.001 0.000 0.778 16 M HN 0.420 nan 8.290 nan 0.000 0.556 17 T N 1.404 115.950 114.554 -0.013 0.000 3.187 17 T HA 0.237 4.587 4.350 -0.000 0.000 0.328 17 T C -0.389 174.294 174.700 -0.029 0.000 0.951 17 T CA 0.040 62.129 62.100 -0.018 0.000 1.049 17 T CB 0.763 69.622 68.868 -0.016 0.000 1.015 17 T HN 0.714 nan 8.240 nan 0.000 0.461 18 T N -0.451 114.081 114.554 -0.036 0.000 4.040 18 T HA -0.194 4.156 4.350 -0.000 0.000 0.341 18 T C 0.179 174.843 174.700 -0.061 0.000 0.758 18 T CA 0.936 63.006 62.100 -0.050 0.000 1.893 18 T CB -2.047 66.793 68.868 -0.048 0.000 1.886 18 T HN 1.613 nan 8.240 nan 0.000 0.833 19 A N -0.069 122.713 122.820 -0.062 0.000 3.005 19 A HA 0.612 4.932 4.320 -0.000 0.000 0.308 19 A C -0.073 177.461 177.584 -0.082 0.000 1.173 19 A CA -0.488 51.506 52.037 -0.071 0.000 0.796 19 A CB 0.728 19.703 19.000 -0.042 0.000 1.325 19 A HN 0.432 nan 8.150 nan 0.000 0.467 20 D N 0.450 120.755 120.400 -0.159 0.000 2.181 20 D HA 0.338 4.978 4.640 -0.000 0.000 0.262 20 D C 0.610 176.799 176.300 -0.184 0.000 1.222 20 D CA 0.396 54.268 54.000 -0.215 0.000 0.993 20 D CB 0.030 40.523 40.800 -0.512 0.000 1.160 20 D HN 0.561 nan 8.370 nan 0.000 0.528 21 F N -0.282 119.663 119.950 -0.009 0.000 2.604 21 F HA 0.281 4.808 4.527 -0.000 0.000 0.337 21 F C 0.647 176.448 175.800 0.002 0.000 1.294 21 F CA -0.716 57.279 58.000 -0.007 0.000 1.066 21 F CB -1.228 37.768 39.000 -0.007 0.000 1.391 21 F HN -0.157 nan 8.300 nan 0.000 0.652 22 S N 1.847 117.566 115.700 0.032 0.000 2.329 22 S HA 0.707 5.177 4.470 -0.000 0.000 0.234 22 S C 0.666 175.322 174.600 0.093 0.000 1.288 22 S CA -0.108 58.105 58.200 0.022 0.000 0.988 22 S CB 0.051 63.262 63.200 0.018 0.000 0.924 22 S HN 1.200 nan 8.310 nan 0.000 0.479 23 G N 0.063 108.920 108.800 0.096 0.000 2.225 23 G HA2 0.403 4.363 3.960 -0.000 0.000 0.184 23 G HA3 0.403 4.363 3.960 -0.000 0.000 0.184 23 G C -1.294 173.717 174.900 0.185 0.000 2.549 23 G CA -0.727 44.456 45.100 0.138 0.000 0.925 23 G HN 0.396 nan 8.290 nan 0.000 0.550 24 L N 0.848 122.200 121.223 0.215 0.000 2.654 24 L HA 0.772 5.112 4.340 -0.000 0.000 0.257 24 L C 1.306 178.268 176.870 0.154 0.000 1.093 24 L CA -0.260 54.755 54.840 0.293 0.000 0.903 24 L CB 1.958 44.109 42.059 0.154 0.000 1.520 24 L HN 1.358 nan 8.230 nan 0.000 0.402 25 T N -1.722 112.896 114.554 0.105 0.000 0.566 25 T HA -0.308 4.042 4.350 -0.000 0.000 0.771 25 T C -0.068 174.480 174.700 -0.252 0.000 0.991 25 T CA 1.553 63.594 62.100 -0.099 0.000 4.057 25 T CB -0.335 68.466 68.868 -0.112 0.000 2.293 25 T HN 1.033 nan 8.240 nan 0.000 0.398 26 K N -0.867 119.427 120.400 -0.176 0.000 2.780 26 K HA 0.285 4.605 4.320 -0.000 0.000 0.285 26 K C 1.288 177.830 176.600 -0.098 0.000 2.287 26 K CA -0.231 55.974 56.287 -0.136 0.000 1.226 26 K CB -0.194 32.219 32.500 -0.145 0.000 2.852 26 K HN 0.394 nan 8.250 nan 0.000 0.573 27 K N 1.087 121.446 120.400 -0.068 0.000 2.431 27 K HA 0.159 4.479 4.320 -0.000 0.000 0.213 27 K C -0.581 176.003 176.600 -0.027 0.000 1.258 27 K CA 0.821 57.078 56.287 -0.050 0.000 0.845 27 K CB 0.381 32.866 32.500 -0.026 0.000 1.498 27 K HN 0.584 nan 8.250 nan 0.000 0.451 28 R N 1.084 121.592 120.500 0.013 0.000 1.235 28 R HA -0.097 4.243 4.340 -0.000 0.000 0.398 28 R C -2.394 173.936 176.300 0.049 0.000 1.356 28 R CA 0.706 56.843 56.100 0.061 0.000 1.398 28 R CB -1.639 28.733 30.300 0.121 0.000 3.821 28 R HN 0.115 nan 8.270 nan 0.000 0.466 29 P HA -0.033 nan 4.420 nan 0.000 0.245 29 P C -0.550 176.783 177.300 0.054 0.000 1.206 29 P CA 0.562 63.688 63.100 0.043 0.000 0.781 29 P CB 0.189 31.911 31.700 0.038 0.000 0.994 30 E N 0.596 120.852 120.200 0.092 0.000 6.993 30 E HA -0.143 4.207 4.350 -0.000 0.000 0.276 30 E C -0.572 176.071 176.600 0.072 0.000 1.113 30 E CA 0.555 57.024 56.400 0.115 0.000 1.400 30 E CB -0.477 29.272 29.700 0.082 0.000 0.936 30 E HN 0.241 nan 8.360 nan 0.000 0.285 31 K N 2.219 122.653 120.400 0.057 0.000 2.095 31 K HA 0.584 4.904 4.320 -0.000 0.000 0.252 31 K C 1.028 177.642 176.600 0.023 0.000 0.977 31 K CA 0.340 56.637 56.287 0.017 0.000 0.900 31 K CB 1.145 33.629 32.500 -0.026 0.000 1.060 31 K HN 0.390 nan 8.250 nan 0.000 0.449 32 A N 3.437 126.267 122.820 0.017 0.000 1.873 32 A HA 0.002 4.322 4.320 -0.000 0.000 0.211 32 A C 0.530 178.131 177.584 0.029 0.000 1.218 32 A CA 1.572 53.624 52.037 0.024 0.000 0.659 32 A CB -0.485 18.526 19.000 0.018 0.000 0.853 32 A HN 0.629 nan 8.150 nan 0.000 0.466 33 L N -4.013 117.222 121.223 0.020 0.000 2.672 33 L HA 0.401 4.741 4.340 -0.000 0.000 0.256 33 L C -0.991 175.889 176.870 0.017 0.000 0.946 33 L CA -0.612 54.249 54.840 0.034 0.000 0.889 33 L CB 0.408 42.499 42.059 0.054 0.000 1.441 33 L HN 0.181 nan 8.230 nan 0.000 0.418 34 T N 1.062 115.632 114.554 0.027 0.000 2.905 34 T HA 0.039 4.389 4.350 -0.000 0.000 0.299 34 T C 1.235 175.932 174.700 -0.006 0.000 1.024 34 T CA 0.176 62.282 62.100 0.011 0.000 1.151 34 T CB 1.039 69.937 68.868 0.050 0.000 0.987 34 T HN 0.671 nan 8.240 nan 0.000 0.535 35 E N 1.472 121.663 120.200 -0.015 0.000 2.085 35 E HA 0.116 4.466 4.350 -0.000 0.000 0.194 35 E C 0.938 177.530 176.600 -0.013 0.000 0.994 35 E CA 1.395 57.786 56.400 -0.014 0.000 0.801 35 E CB 0.040 29.728 29.700 -0.020 0.000 0.743 35 E HN 0.817 nan 8.360 nan 0.000 0.453 36 A N -1.020 121.796 122.820 -0.007 0.000 2.493 36 A HA 0.664 4.984 4.320 -0.000 0.000 0.300 36 A C -1.631 175.948 177.584 -0.008 0.000 1.152 36 A CA -0.609 51.420 52.037 -0.014 0.000 0.643 36 A CB 0.706 19.705 19.000 -0.003 0.000 1.316 36 A HN 0.259 nan 8.150 nan 0.000 0.469 37 L N -3.538 117.668 121.223 -0.027 0.000 2.399 37 L HA 0.445 4.785 4.340 -0.000 0.000 0.266 37 L C -2.842 174.003 176.870 -0.043 0.000 1.516 37 L CA -1.263 53.550 54.840 -0.044 0.000 0.715 37 L CB 0.082 42.065 42.059 -0.126 0.000 0.933 37 L HN 0.260 nan 8.230 nan 0.000 0.524 38 P HA -0.113 nan 4.420 nan 0.000 0.269 38 P C 0.455 177.747 177.300 -0.013 0.000 1.153 38 P CA 0.946 64.047 63.100 0.002 0.000 0.754 38 P CB 0.511 32.234 31.700 0.037 0.000 0.758 39 K N 0.186 120.583 120.400 -0.005 0.000 10.611 39 K HA -0.368 3.952 4.320 -0.000 0.000 0.501 39 K C 1.134 177.718 176.600 -0.027 0.000 0.444 39 K CA 2.633 58.915 56.287 -0.009 0.000 1.786 39 K CB -2.713 29.791 32.500 0.006 0.000 0.803 39 K HN 0.886 nan 8.250 nan 0.000 1.210 40 T N -3.442 111.090 114.554 -0.036 0.000 0.555 40 T HA -0.209 4.141 4.350 -0.000 0.000 0.772 40 T C 1.036 175.713 174.700 -0.038 0.000 0.991 40 T CA 2.021 64.092 62.100 -0.049 0.000 4.066 40 T CB -1.473 67.352 68.868 -0.071 0.000 2.298 40 T HN 1.394 nan 8.240 nan 0.000 0.398 41 G N -0.484 108.291 108.800 -0.042 0.000 4.426 41 G HA2 0.642 4.602 3.960 -0.000 0.000 0.182 41 G HA3 0.642 4.602 3.960 -0.000 0.000 0.182 41 G C 0.779 175.658 174.900 -0.036 0.000 1.373 41 G CA 1.009 46.089 45.100 -0.034 0.000 0.879 41 G HN 2.483 nan 8.290 nan 0.000 0.294 42 G N -0.302 108.478 108.800 -0.034 0.000 2.566 42 G HA2 0.633 4.593 3.960 -0.000 0.000 0.138 42 G HA3 0.633 4.593 3.960 -0.000 0.000 0.138 42 G C -0.631 174.250 174.900 -0.030 0.000 1.133 42 G CA 0.961 46.041 45.100 -0.035 0.000 1.037 42 G HN 1.512 nan 8.290 nan 0.000 0.491 43 R N -2.206 118.276 120.500 -0.030 0.000 4.167 43 R HA 0.545 4.885 4.340 -0.000 0.000 0.251 43 R C 1.007 177.292 176.300 -0.025 0.000 0.942 43 R CA 0.424 56.508 56.100 -0.026 0.000 0.731 43 R CB -0.861 29.424 30.300 -0.026 0.000 1.870 43 R HN 1.191 nan 8.270 nan 0.000 0.379 44 N N -0.347 118.340 118.700 -0.023 0.000 3.453 44 N HA -0.303 4.437 4.740 -0.000 0.000 0.211 44 N C -0.763 174.737 175.510 -0.017 0.000 0.161 44 N CA 2.649 55.687 53.050 -0.019 0.000 3.223 44 N CB -1.041 37.431 38.487 -0.025 0.000 1.140 44 N HN 0.705 nan 8.380 nan 0.000 0.327 45 N N -0.435 118.252 118.700 -0.021 0.000 2.380 45 N HA 0.674 5.414 4.740 -0.000 0.000 0.290 45 N C -0.943 174.556 175.510 -0.018 0.000 1.236 45 N CA -0.589 52.449 53.050 -0.020 0.000 0.780 45 N CB 2.291 40.761 38.487 -0.028 0.000 1.438 45 N HN 0.339 nan 8.380 nan 0.000 0.491 46 R N -0.770 119.721 120.500 -0.015 0.000 2.687 46 R HA 0.478 4.818 4.340 -0.000 0.000 0.265 46 R C -1.339 174.956 176.300 -0.008 0.000 1.048 46 R CA 0.163 56.256 56.100 -0.011 0.000 0.884 46 R CB 1.456 31.751 30.300 -0.009 0.000 1.258 46 R HN 0.725 nan 8.270 nan 0.000 0.469 47 G N 2.678 111.473 108.800 -0.008 0.000 2.341 47 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.278 47 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.278 47 G C -0.110 174.786 174.900 -0.007 0.000 1.111 47 G CA 0.554 45.650 45.100 -0.006 0.000 0.982 47 G HN 0.783 nan 8.290 nan 0.000 0.502 48 R N -2.622 117.873 120.500 -0.009 0.000 4.010 48 R HA -0.251 4.089 4.340 -0.000 0.000 0.409 48 R C 1.484 177.776 176.300 -0.014 0.000 1.120 48 R CA 2.406 58.499 56.100 -0.011 0.000 1.244 48 R CB -1.638 28.657 30.300 -0.008 0.000 1.799 48 R HN 0.676 nan 8.270 nan 0.000 0.559 49 I N -3.157 117.404 120.570 -0.015 0.000 3.731 49 I HA 0.395 4.565 4.170 -0.000 0.000 0.154 49 I C 1.799 177.899 176.117 -0.028 0.000 0.485 49 I CA 0.684 61.972 61.300 -0.020 0.000 2.951 49 I CB -0.313 37.679 38.000 -0.012 0.000 1.410 49 I HN 0.170 nan 8.210 nan 0.000 0.506 50 T N -2.879 111.657 114.554 -0.029 0.000 3.601 50 T HA 0.235 4.585 4.350 -0.000 0.000 0.242 50 T C -0.051 174.636 174.700 -0.021 0.000 0.958 50 T CA 0.520 62.598 62.100 -0.037 0.000 1.120 50 T CB 0.263 69.088 68.868 -0.071 0.000 1.154 50 T HN 0.403 nan 8.240 nan 0.000 0.375 51 S N 1.271 116.963 115.700 -0.014 0.000 3.089 51 S HA 0.115 4.585 4.470 -0.000 0.000 0.857 51 S C -0.732 173.876 174.600 0.014 0.000 1.012 51 S CA -0.061 58.143 58.200 0.007 0.000 1.286 51 S CB -0.622 62.584 63.200 0.011 0.000 0.913 51 S HN 1.104 nan 8.310 nan 0.000 0.247 52 R N -0.613 119.904 120.500 0.028 0.000 1.430 52 R HA -0.154 4.186 4.340 -0.000 0.000 0.404 52 R C -0.632 175.726 176.300 0.097 0.000 1.314 52 R CA 1.110 57.228 56.100 0.030 0.000 1.171 52 R CB -1.142 29.154 30.300 -0.007 0.000 3.410 52 R HN 0.639 nan 8.270 nan 0.000 0.488 53 F N 5.186 125.067 119.950 -0.116 0.000 2.701 53 F HA 0.432 4.959 4.527 -0.000 0.000 0.315 53 F C -0.446 175.134 175.800 -0.366 0.000 1.277 53 F CA -0.890 57.037 58.000 -0.122 0.000 1.180 53 F CB 0.525 39.511 39.000 -0.022 0.000 1.273 53 F HN 0.250 nan 8.300 nan 0.000 0.532 54 I N 1.952 122.228 120.570 -0.490 0.000 2.627 54 I HA 0.391 4.561 4.170 -0.000 0.000 0.288 54 I C 0.291 176.080 176.117 -0.546 0.000 1.202 54 I CA -0.342 60.310 61.300 -1.080 0.000 1.050 54 I CB 0.953 38.650 38.000 -0.504 0.000 1.264 54 I HN 0.449 nan 8.210 nan 0.000 0.429 55 G N 3.886 112.435 108.800 -0.418 0.000 2.916 55 G HA2 0.310 4.270 3.960 -0.000 0.000 0.533 55 G HA3 0.310 4.270 3.960 -0.000 0.000 0.533 55 G C 0.218 175.122 174.900 0.007 0.000 1.516 55 G CA 0.198 45.279 45.100 -0.031 0.000 0.944 55 G HN 2.009 nan 8.290 nan 0.000 0.555 56 G N -0.958 107.856 108.800 0.023 0.000 2.720 56 G HA2 0.511 4.471 3.960 -0.000 0.000 0.207 56 G HA3 0.511 4.471 3.960 -0.000 0.000 0.207 56 G C 1.104 175.998 174.900 -0.010 0.000 1.068 56 G CA 0.700 45.805 45.100 0.008 0.000 1.077 56 G HN 2.228 nan 8.290 nan 0.000 0.597 57 G N 0.163 108.962 108.800 -0.002 0.000 2.711 57 G HA2 0.399 4.359 3.960 -0.000 0.000 0.186 57 G HA3 0.399 4.359 3.960 -0.000 0.000 0.186 57 G C 0.808 175.713 174.900 0.009 0.000 1.635 57 G CA 1.119 46.208 45.100 -0.018 0.000 1.065 57 G HN 0.725 nan 8.290 nan 0.000 0.545 58 H N -0.232 118.810 119.070 -0.047 0.000 2.343 58 H HA 0.316 4.872 4.556 0.000 0.000 0.322 58 H C 0.450 175.788 175.328 0.017 0.000 1.194 58 H CA 0.107 56.144 56.048 -0.019 0.000 1.780 58 H CB -0.257 29.519 29.762 0.023 0.000 1.521 58 H HN 0.117 nan 8.280 nan 0.000 0.638 59 K N 2.234 122.656 120.400 0.037 0.000 2.477 59 K HA -0.053 4.267 4.320 -0.000 0.000 0.275 59 K C 0.386 176.983 176.600 -0.004 0.000 1.054 59 K CA 0.338 56.620 56.287 -0.008 0.000 1.135 59 K CB -0.005 32.523 32.500 0.048 0.000 0.854 59 K HN 0.397 nan 8.250 nan 0.000 0.484 60 R N 3.464 123.965 120.500 0.002 0.000 2.944 60 R HA 0.529 4.869 4.340 -0.000 0.000 0.233 60 R C 0.419 176.782 176.300 0.104 0.000 1.346 60 R CA -0.677 55.435 56.100 0.019 0.000 1.082 60 R CB -0.202 30.079 30.300 -0.032 0.000 1.434 60 R HN 0.505 nan 8.270 nan 0.000 0.510 61 L N -1.783 119.471 121.223 0.052 0.000 6.328 61 L HA -0.493 3.847 4.340 -0.000 0.000 0.053 61 L C 0.864 177.822 176.870 0.145 0.000 2.032 61 L CA 1.895 56.760 54.840 0.042 0.000 1.701 61 L CB -1.559 40.474 42.059 -0.043 0.000 2.706 61 L HN 0.891 nan 8.230 nan 0.000 1.012 62 Y N -1.915 118.348 120.300 -0.062 0.000 3.035 62 Y HA -0.377 4.173 4.550 0.000 0.000 0.474 62 Y C 2.366 178.195 175.900 -0.118 0.000 1.222 62 Y CA 2.202 60.265 58.100 -0.061 0.000 2.575 62 Y CB -1.152 37.287 38.460 -0.034 0.000 0.874 62 Y HN 0.395 nan 8.280 nan 0.000 0.516 63 R N 0.930 121.430 120.500 -0.000 0.000 2.115 63 R HA -0.045 4.295 4.340 -0.000 0.000 0.239 63 R C 0.957 177.033 176.300 -0.373 0.000 1.133 63 R CA 1.864 57.875 56.100 -0.148 0.000 0.935 63 R CB -0.575 29.654 30.300 -0.119 0.000 0.853 63 R HN 0.536 nan 8.270 nan 0.000 0.433 64 I N -0.595 119.789 120.570 -0.310 0.000 9.182 64 I HA -0.294 3.876 4.170 -0.000 0.000 0.126 64 I C 0.466 176.308 176.117 -0.459 0.000 1.859 64 I CA 0.143 61.221 61.300 -0.370 0.000 2.053 64 I CB -0.615 37.127 38.000 -0.429 0.000 3.954 64 I HN 0.182 nan 8.210 nan 0.000 0.174 65 I N 0.185 120.522 120.570 -0.388 0.000 3.494 65 I HA 0.352 4.522 4.170 -0.000 0.000 0.266 65 I C 0.671 176.503 176.117 -0.474 0.000 1.264 65 I CA 0.338 61.317 61.300 -0.535 0.000 1.230 65 I CB 0.152 37.662 38.000 -0.817 0.000 1.420 65 I HN 0.659 nan 8.210 nan 0.000 0.675 66 D N 0.746 120.834 120.400 -0.520 0.000 3.404 66 D HA 0.161 4.801 4.640 -0.000 0.000 0.329 66 D C -0.917 175.310 176.300 -0.121 0.000 1.421 66 D CA -0.385 53.503 54.000 -0.186 0.000 0.742 66 D CB -0.146 40.596 40.800 -0.098 0.000 1.290 66 D HN 0.289 nan 8.370 nan 0.000 0.600 67 F N 1.870 121.852 119.950 0.054 0.000 2.569 67 F HA 0.091 4.618 4.527 0.000 0.000 0.395 67 F C 1.950 177.800 175.800 0.082 0.000 1.028 67 F CA 0.313 58.347 58.000 0.057 0.000 1.158 67 F CB 0.559 39.584 39.000 0.040 0.000 1.023 67 F HN -0.163 nan 8.300 nan 0.000 0.547 68 K N 3.155 123.733 120.400 0.296 0.000 1.996 68 K HA 0.108 4.428 4.320 -0.000 0.000 0.216 68 K C 0.252 176.995 176.600 0.238 0.000 1.022 68 K CA 0.504 56.961 56.287 0.283 0.000 1.007 68 K CB 0.052 32.791 32.500 0.398 0.000 0.946 68 K HN 0.285 nan 8.250 nan 0.000 0.447 69 R N 1.493 122.156 120.500 0.272 0.000 2.352 69 R HA 0.216 4.556 4.340 -0.000 0.000 0.304 69 R C 0.500 176.763 176.300 -0.062 0.000 1.104 69 R CA -0.243 55.858 56.100 0.002 0.000 0.991 69 R CB 1.322 31.503 30.300 -0.199 0.000 1.140 69 R HN 0.258 nan 8.270 nan 0.000 0.540 70 R N 0.908 121.405 120.500 -0.006 0.000 2.223 70 R HA 0.106 4.446 4.340 -0.000 0.000 0.198 70 R C -0.673 175.592 176.300 -0.059 0.000 0.984 70 R CA 0.954 57.042 56.100 -0.019 0.000 1.018 70 R CB 0.569 30.851 30.300 -0.031 0.000 0.945 70 R HN 0.624 nan 8.270 nan 0.000 0.479 71 D N -2.050 118.310 120.400 -0.068 0.000 2.643 71 D HA 0.350 4.990 4.640 -0.000 0.000 0.283 71 D C -0.285 175.977 176.300 -0.064 0.000 1.242 71 D CA -0.644 53.318 54.000 -0.064 0.000 0.863 71 D CB 1.801 42.573 40.800 -0.046 0.000 1.382 71 D HN -0.312 nan 8.370 nan 0.000 0.444 72 K N -1.345 119.028 120.400 -0.045 0.000 3.026 72 K HA 0.277 4.597 4.320 -0.000 0.000 0.287 72 K C 0.097 176.693 176.600 -0.007 0.000 2.775 72 K CA 0.385 56.661 56.287 -0.018 0.000 1.542 72 K CB -0.380 32.094 32.500 -0.044 0.000 3.003 72 K HN 0.289 nan 8.250 nan 0.000 0.353 73 S N -0.817 114.869 115.700 -0.023 0.000 3.017 73 S HA -0.142 4.328 4.470 -0.000 0.000 0.283 73 S C 0.132 174.730 174.600 -0.003 0.000 1.304 73 S CA 1.844 60.035 58.200 -0.016 0.000 1.224 73 S CB -0.996 62.196 63.200 -0.014 0.000 1.480 73 S HN 1.077 nan 8.310 nan 0.000 0.698 74 G N -1.290 107.515 108.800 0.009 0.000 2.141 74 G HA2 0.357 4.317 3.960 -0.000 0.000 0.177 74 G HA3 0.357 4.317 3.960 -0.000 0.000 0.177 74 G C -0.145 174.779 174.900 0.040 0.000 1.510 74 G CA 0.094 45.203 45.100 0.015 0.000 1.082 74 G HN 1.178 nan 8.290 nan 0.000 0.622 75 V N -0.725 119.220 119.914 0.050 0.000 3.103 75 V HA 0.529 4.649 4.120 -0.000 0.000 0.229 75 V C 0.891 176.977 176.094 -0.013 0.000 1.304 75 V CA 0.956 63.314 62.300 0.096 0.000 1.298 75 V CB -0.418 31.584 31.823 0.297 0.000 1.093 75 V HN 1.460 nan 8.190 nan 0.000 0.489 76 N N 0.643 119.287 118.700 -0.094 0.000 2.385 76 N HA -0.090 4.650 4.740 -0.000 0.000 0.290 76 N C -0.140 175.173 175.510 -0.328 0.000 1.440 76 N CA 0.271 53.226 53.050 -0.159 0.000 0.633 76 N CB -0.600 37.834 38.487 -0.088 0.000 0.927 76 N HN 1.089 nan 8.380 nan 0.000 0.496 77 A N 3.407 125.939 122.820 -0.480 0.000 3.521 77 A HA 0.751 5.071 4.320 -0.000 0.000 0.181 77 A C 0.866 178.276 177.584 -0.290 0.000 1.386 77 A CA 0.597 52.237 52.037 -0.662 0.000 0.873 77 A CB 0.677 18.998 19.000 -1.131 0.000 1.634 77 A HN 0.724 nan 8.150 nan 0.000 0.551 78 K N -2.282 118.010 120.400 -0.180 0.000 2.948 78 K HA 0.278 4.598 4.320 -0.000 0.000 0.182 78 K C -0.383 176.227 176.600 0.017 0.000 1.750 78 K CA 0.884 57.116 56.287 -0.090 0.000 1.390 78 K CB -0.556 31.854 32.500 -0.149 0.000 1.986 78 K HN 1.372 nan 8.250 nan 0.000 0.628 79 V N 1.495 121.519 119.914 0.184 0.000 3.553 79 V HA -0.073 4.047 4.120 -0.000 0.000 0.508 79 V C 0.537 176.784 176.094 0.255 0.000 0.682 79 V CA 0.798 63.246 62.300 0.247 0.000 2.060 79 V CB -1.175 30.700 31.823 0.087 0.000 2.485 79 V HN 0.947 nan 8.190 nan 0.000 0.510 80 A N 2.770 125.755 122.820 0.275 0.000 1.691 80 A HA 0.909 5.229 4.320 -0.000 0.000 0.137 80 A C 0.789 178.438 177.584 0.109 0.000 1.444 80 A CA 1.282 53.436 52.037 0.195 0.000 1.955 80 A CB -0.343 18.834 19.000 0.294 0.000 1.909 80 A HN 2.606 nan 8.150 nan 0.000 1.201 81 A N -0.200 122.675 122.820 0.092 0.000 2.262 81 A HA 0.740 5.060 4.320 -0.000 0.000 0.273 81 A C 0.071 177.638 177.584 -0.028 0.000 1.202 81 A CA 0.685 52.730 52.037 0.014 0.000 0.811 81 A CB 0.092 19.085 19.000 -0.012 0.000 1.159 81 A HN 1.500 nan 8.150 nan 0.000 0.505 82 I N -2.496 118.060 120.570 -0.023 0.000 2.961 82 I HA 0.436 4.606 4.170 -0.000 0.000 0.303 82 I C -1.960 174.154 176.117 -0.005 0.000 1.505 82 I CA -0.313 60.977 61.300 -0.018 0.000 0.964 82 I CB 1.875 39.884 38.000 0.016 0.000 1.348 82 I HN 0.659 nan 8.210 nan 0.000 0.508 83 E N 4.325 124.519 120.200 -0.010 0.000 2.349 83 E HA 0.199 4.549 4.350 -0.000 0.000 0.290 83 E C -1.820 174.714 176.600 -0.109 0.000 0.901 83 E CA -0.467 55.887 56.400 -0.077 0.000 0.800 83 E CB 1.428 31.034 29.700 -0.156 0.000 1.303 83 E HN 0.486 nan 8.360 nan 0.000 0.397 84 Y N 1.963 122.300 120.300 0.062 0.000 2.497 84 Y HA 0.418 4.968 4.550 0.000 0.000 0.334 84 Y C 0.476 176.423 175.900 0.079 0.000 1.199 84 Y CA 0.318 58.459 58.100 0.069 0.000 1.425 84 Y CB 0.732 39.224 38.460 0.053 0.000 1.291 84 Y HN 0.498 nan 8.280 nan 0.000 0.562 85 D N 0.198 120.606 120.400 0.013 0.000 1.948 85 D HA 0.093 4.733 4.640 -0.000 0.000 0.376 85 D C -2.592 173.738 176.300 0.050 0.000 1.209 85 D CA 0.422 54.417 54.000 -0.007 0.000 1.207 85 D CB -0.337 40.482 40.800 0.031 0.000 1.980 85 D HN 0.536 nan 8.370 nan 0.000 0.471 86 P HA -0.036 nan 4.420 nan 0.000 0.271 86 P C 0.170 177.485 177.300 0.025 0.000 1.212 86 P CA 0.345 63.452 63.100 0.012 0.000 0.788 86 P CB 0.610 32.297 31.700 -0.022 0.000 0.865 87 N N -0.075 118.634 118.700 0.014 0.000 2.133 87 N HA -0.192 4.548 4.740 -0.000 0.000 0.193 87 N C 0.563 176.079 175.510 0.010 0.000 1.012 87 N CA 1.587 54.644 53.050 0.011 0.000 0.871 87 N CB -0.366 38.121 38.487 0.001 0.000 1.011 87 N HN 0.376 nan 8.380 nan 0.000 0.435 88 R N -0.253 120.252 120.500 0.008 0.000 2.486 88 R HA 0.355 4.695 4.340 -0.000 0.000 0.286 88 R C -0.395 175.923 176.300 0.030 0.000 0.999 88 R CA -0.337 55.767 56.100 0.007 0.000 0.993 88 R CB 1.138 31.433 30.300 -0.008 0.000 1.084 88 R HN -0.077 nan 8.270 nan 0.000 0.487 89 S N 1.601 117.311 115.700 0.017 0.000 2.457 89 S HA 0.353 4.824 4.470 -0.000 0.000 0.294 89 S C 0.286 174.922 174.600 0.060 0.000 1.201 89 S CA 0.250 58.479 58.200 0.048 0.000 1.112 89 S CB 0.667 63.857 63.200 -0.016 0.000 1.018 89 S HN 0.715 nan 8.310 nan 0.000 0.511 90 A N 3.515 126.408 122.820 0.122 0.000 2.654 90 A HA 0.513 4.833 4.320 -0.000 0.000 0.203 90 A C 0.423 178.107 177.584 0.167 0.000 1.306 90 A CA -0.091 52.028 52.037 0.135 0.000 1.041 90 A CB -0.000 19.056 19.000 0.094 0.000 1.217 90 A HN 0.713 nan 8.150 nan 0.000 0.510 91 R N -1.706 118.909 120.500 0.192 0.000 3.868 91 R HA -0.168 4.172 4.340 -0.000 0.000 0.476 91 R C -0.021 176.369 176.300 0.150 0.000 0.241 91 R CA 1.620 57.834 56.100 0.191 0.000 1.496 91 R CB -1.157 29.236 30.300 0.155 0.000 1.052 91 R HN 0.934 nan 8.270 nan 0.000 0.541 92 I N -0.405 120.246 120.570 0.134 0.000 3.679 92 I HA 0.367 4.537 4.170 -0.000 0.000 0.370 92 I C -0.134 176.070 176.117 0.145 0.000 1.123 92 I CA 0.859 62.255 61.300 0.160 0.000 1.034 92 I CB -0.028 38.098 38.000 0.210 0.000 2.718 92 I HN 1.177 nan 8.210 nan 0.000 0.830 93 A N 0.569 123.433 122.820 0.073 0.000 6.215 93 A HA -0.179 4.141 4.320 -0.000 0.000 0.239 93 A C 0.132 177.688 177.584 -0.045 0.000 2.274 93 A CA 0.762 52.811 52.037 0.019 0.000 0.700 93 A CB -1.040 17.977 19.000 0.028 0.000 0.946 93 A HN 0.531 nan 8.150 nan 0.000 0.354 94 L N -1.028 120.133 121.223 -0.104 0.000 4.194 94 L HA 0.212 4.552 4.340 -0.000 0.000 0.409 94 L C 0.908 177.614 176.870 -0.274 0.000 1.084 94 L CA 1.257 55.966 54.840 -0.218 0.000 1.510 94 L CB -0.766 41.171 42.059 -0.203 0.000 1.780 94 L HN 2.022 nan 8.230 nan 0.000 0.634 95 L N -1.182 119.948 121.223 -0.156 0.000 5.895 95 L HA -0.330 4.010 4.340 -0.000 0.000 0.253 95 L C 0.206 176.966 176.870 -0.185 0.000 1.232 95 L CA 1.729 56.536 54.840 -0.055 0.000 1.483 95 L CB -1.293 40.785 42.059 0.033 0.000 2.199 95 L HN 0.397 nan 8.230 nan 0.000 0.895 96 H N -1.977 117.207 119.070 0.190 0.000 5.342 96 H HA 0.301 4.857 4.556 0.000 0.000 0.087 96 H C -0.142 175.366 175.328 0.299 0.000 1.318 96 H CA 0.550 56.692 56.048 0.156 0.000 0.325 96 H CB -0.158 29.636 29.762 0.055 0.000 1.669 96 H HN 0.695 nan 8.280 nan 0.000 0.097 97 Y N -0.608 119.786 120.300 0.157 0.000 2.855 97 Y HA -0.053 4.497 4.550 -0.000 0.000 0.414 97 Y C 0.187 176.120 175.900 0.054 0.000 1.503 97 Y CA 0.949 59.089 58.100 0.066 0.000 1.572 97 Y CB -1.118 37.370 38.460 0.047 0.000 1.659 97 Y HN 0.706 nan 8.280 nan 0.000 0.429 98 A N 0.318 123.284 122.820 0.244 0.000 2.392 98 A HA 0.587 4.907 4.320 -0.000 0.000 0.289 98 A C -0.688 176.956 177.584 0.100 0.000 1.309 98 A CA 0.178 52.289 52.037 0.124 0.000 0.920 98 A CB -0.013 19.034 19.000 0.078 0.000 1.395 98 A HN 0.643 nan 8.150 nan 0.000 0.511 99 D N -0.196 120.249 120.400 0.075 0.000 2.548 99 D HA 0.387 5.027 4.640 -0.000 0.000 0.223 99 D C 1.477 177.786 176.300 0.015 0.000 1.346 99 D CA 1.206 55.234 54.000 0.045 0.000 1.318 99 D CB 0.487 41.318 40.800 0.051 0.000 1.669 99 D HN 0.753 nan 8.370 nan 0.000 0.416 100 G N -0.486 108.311 108.800 -0.004 0.000 3.584 100 G HA2 0.174 4.134 3.960 -0.000 0.000 0.152 100 G HA3 0.174 4.134 3.960 -0.000 0.000 0.152 100 G C -0.068 174.822 174.900 -0.018 0.000 1.298 100 G CA -0.220 44.874 45.100 -0.011 0.000 0.935 100 G HN 0.052 nan 8.290 nan 0.000 0.516 101 E N 0.140 120.318 120.200 -0.037 0.000 3.099 101 E HA 0.703 5.053 4.350 -0.000 0.000 0.259 101 E C 0.625 177.189 176.600 -0.060 0.000 1.274 101 E CA -0.147 56.236 56.400 -0.030 0.000 1.111 101 E CB 1.078 30.771 29.700 -0.012 0.000 1.327 101 E HN 0.133 nan 8.360 nan 0.000 0.652 102 K N -0.593 119.777 120.400 -0.050 0.000 2.524 102 K HA 0.373 4.693 4.320 -0.000 0.000 0.210 102 K C -0.912 175.646 176.600 -0.071 0.000 1.340 102 K CA -0.287 55.950 56.287 -0.083 0.000 0.880 102 K CB 0.317 32.761 32.500 -0.092 0.000 1.616 102 K HN 0.197 nan 8.250 nan 0.000 0.457 103 R N 0.288 120.800 120.500 0.021 0.000 1.884 103 R HA -0.155 4.185 4.340 -0.000 0.000 0.377 103 R C -0.288 176.064 176.300 0.087 0.000 1.211 103 R CA 0.129 56.290 56.100 0.102 0.000 1.026 103 R CB -2.228 28.125 30.300 0.089 0.000 3.052 103 R HN 0.271 nan 8.270 nan 0.000 0.489 104 Y N 1.934 122.214 120.300 -0.032 0.000 2.265 104 Y HA -0.296 4.254 4.550 -0.000 0.000 0.280 104 Y C 1.993 177.892 175.900 -0.001 0.000 1.222 104 Y CA 2.214 60.297 58.100 -0.029 0.000 1.226 104 Y CB 0.072 38.503 38.460 -0.048 0.000 0.968 104 Y HN 0.631 nan 8.280 nan 0.000 0.540 105 I N -1.731 118.927 120.570 0.147 0.000 9.243 105 I HA -0.332 3.838 4.170 -0.000 0.000 0.126 105 I C -0.359 175.836 176.117 0.129 0.000 1.860 105 I CA 0.017 61.390 61.300 0.123 0.000 2.054 105 I CB -0.520 37.539 38.000 0.098 0.000 3.964 105 I HN -0.099 nan 8.210 nan 0.000 0.174 106 L N 2.704 123.997 121.223 0.117 0.000 2.492 106 L HA 0.808 5.148 4.340 -0.000 0.000 0.263 106 L C 0.369 177.264 176.870 0.042 0.000 1.062 106 L CA -0.289 54.620 54.840 0.115 0.000 0.817 106 L CB 1.058 43.212 42.059 0.158 0.000 1.441 106 L HN 0.844 nan 8.230 nan 0.000 0.493 107 A N 0.450 123.236 122.820 -0.056 0.000 2.530 107 A HA 0.660 4.980 4.320 -0.000 0.000 0.279 107 A C -2.398 175.017 177.584 -0.281 0.000 1.109 107 A CA -0.874 51.090 52.037 -0.122 0.000 0.763 107 A CB 1.108 20.069 19.000 -0.066 0.000 1.257 107 A HN 0.460 nan 8.150 nan 0.000 0.424 108 P HA 0.050 nan 4.420 nan 0.000 0.211 108 P C 0.310 177.531 177.300 -0.132 0.000 1.158 108 P CA 0.581 63.586 63.100 -0.158 0.000 0.704 108 P CB 0.300 31.965 31.700 -0.057 0.000 0.618 109 E N -0.852 119.312 120.200 -0.060 0.000 2.239 109 E HA 0.505 4.855 4.350 -0.000 0.000 0.261 109 E C -0.064 176.523 176.600 -0.022 0.000 1.016 109 E CA -0.894 55.486 56.400 -0.033 0.000 0.882 109 E CB 0.351 30.044 29.700 -0.012 0.000 1.190 109 E HN 0.248 nan 8.360 nan 0.000 0.415 110 G N 0.992 109.786 108.800 -0.009 0.000 2.544 110 G HA2 0.460 4.420 3.960 -0.000 0.000 0.242 110 G HA3 0.460 4.420 3.960 -0.000 0.000 0.242 110 G C -1.044 173.859 174.900 0.004 0.000 1.247 110 G CA -0.109 44.991 45.100 -0.000 0.000 0.840 110 G HN 0.296 nan 8.290 nan 0.000 0.578 111 L N 0.105 121.333 121.223 0.008 0.000 2.393 111 L HA 0.471 4.811 4.340 -0.000 0.000 0.260 111 L C 1.028 177.906 176.870 0.014 0.000 1.002 111 L CA -0.636 54.210 54.840 0.011 0.000 0.818 111 L CB 2.090 44.156 42.059 0.011 0.000 1.369 111 L HN 0.630 nan 8.230 nan 0.000 0.412 112 T N -0.243 114.319 114.554 0.013 0.000 3.311 112 T HA 0.164 4.514 4.350 -0.000 0.000 0.202 112 T C 0.106 174.816 174.700 0.016 0.000 0.880 112 T CA 0.436 62.544 62.100 0.013 0.000 2.029 112 T CB 0.103 68.976 68.868 0.009 0.000 1.693 112 T HN 0.269 nan 8.240 nan 0.000 0.438 113 V N 1.275 121.196 119.914 0.011 0.000 2.383 113 V HA 0.711 4.831 4.120 -0.000 0.000 0.261 113 V C 0.497 176.592 176.094 0.000 0.000 0.987 113 V CA -0.053 62.252 62.300 0.009 0.000 0.853 113 V CB 0.223 32.049 31.823 0.005 0.000 1.095 113 V HN 0.912 nan 8.190 nan 0.000 0.461 114 G N 1.179 109.980 108.800 0.001 0.000 3.307 114 G HA2 0.684 4.644 3.960 -0.000 0.000 0.147 114 G HA3 0.684 4.644 3.960 -0.000 0.000 0.147 114 G C 0.237 175.130 174.900 -0.011 0.000 1.183 114 G CA 0.586 45.681 45.100 -0.008 0.000 1.485 114 G HN 1.560 nan 8.290 nan 0.000 0.726 115 A N -2.135 120.680 122.820 -0.008 0.000 6.359 115 A HA 0.162 4.482 4.320 -0.000 0.000 0.256 115 A C 1.028 178.597 177.584 -0.025 0.000 2.122 115 A CA 2.293 54.324 52.037 -0.011 0.000 0.707 115 A CB -1.477 17.522 19.000 -0.002 0.000 1.048 115 A HN 1.882 nan 8.150 nan 0.000 0.373 116 T N -2.728 111.806 114.554 -0.032 0.000 3.661 116 T HA 0.465 4.815 4.350 -0.000 0.000 0.243 116 T C 0.389 175.047 174.700 -0.071 0.000 0.931 116 T CA 1.075 63.146 62.100 -0.048 0.000 1.115 116 T CB -0.691 68.155 68.868 -0.036 0.000 1.115 116 T HN 2.483 nan 8.240 nan 0.000 0.378 117 V N 2.493 122.373 119.914 -0.056 0.000 3.576 117 V HA -0.168 3.952 4.120 -0.000 0.000 0.511 117 V C 0.512 176.551 176.094 -0.091 0.000 0.682 117 V CA 0.895 63.153 62.300 -0.070 0.000 2.064 117 V CB -0.718 31.046 31.823 -0.099 0.000 2.487 117 V HN 0.845 nan 8.190 nan 0.000 0.511 118 N N 1.130 119.791 118.700 -0.064 0.000 2.072 118 N HA 0.364 5.104 4.740 -0.000 0.000 0.246 118 N C 1.063 176.558 175.510 -0.026 0.000 1.215 118 N CA 0.784 53.800 53.050 -0.056 0.000 0.799 118 N CB 0.773 39.237 38.487 -0.037 0.000 1.407 118 N HN 2.137 nan 8.380 nan 0.000 0.489 119 A N 0.243 123.058 122.820 -0.008 0.000 2.829 119 A HA -0.129 4.191 4.320 -0.000 0.000 0.267 119 A C 0.447 178.008 177.584 -0.038 0.000 1.370 119 A CA 1.308 53.350 52.037 0.007 0.000 0.900 119 A CB -2.201 16.848 19.000 0.082 0.000 1.044 119 A HN 0.448 nan 8.150 nan 0.000 0.691 120 G N -0.691 108.081 108.800 -0.047 0.000 2.370 120 G HA2 0.569 4.529 3.960 -0.000 0.000 0.317 120 G HA3 0.569 4.529 3.960 -0.000 0.000 0.317 120 G C -2.477 172.366 174.900 -0.096 0.000 1.162 120 G CA -1.590 43.471 45.100 -0.065 0.000 0.922 120 G HN 0.123 nan 8.290 nan 0.000 0.454 121 P HA -0.048 nan 4.420 nan 0.000 0.249 121 P C -0.311 176.946 177.300 -0.071 0.000 1.140 121 P CA 0.989 63.964 63.100 -0.208 0.000 0.803 121 P CB 0.108 31.715 31.700 -0.155 0.000 0.745 122 E N 1.120 121.296 120.200 -0.040 0.000 7.199 122 E HA -0.163 4.187 4.350 -0.000 0.000 0.263 122 E C 0.073 176.685 176.600 0.019 0.000 1.009 122 E CA 1.132 57.575 56.400 0.072 0.000 1.473 122 E CB -1.402 28.371 29.700 0.121 0.000 0.927 122 E HN 0.500 nan 8.360 nan 0.000 0.276 123 A N 2.978 125.807 122.820 0.016 0.000 1.663 123 A HA 0.424 4.744 4.320 -0.000 0.000 0.152 123 A C -0.948 176.642 177.584 0.009 0.000 1.634 123 A CA 0.467 52.505 52.037 0.002 0.000 1.780 123 A CB 0.386 19.375 19.000 -0.017 0.000 1.649 123 A HN 0.389 nan 8.150 nan 0.000 1.147 124 E N 0.083 120.288 120.200 0.009 0.000 2.272 124 E HA 0.615 4.965 4.350 -0.000 0.000 0.269 124 E C -2.609 174.003 176.600 0.021 0.000 0.877 124 E CA -1.738 54.669 56.400 0.012 0.000 0.755 124 E CB 0.874 30.575 29.700 0.000 0.000 1.192 124 E HN 0.085 nan 8.360 nan 0.000 0.422 125 P HA -0.159 nan 4.420 nan 0.000 0.216 125 P C 0.416 177.732 177.300 0.027 0.000 1.150 125 P CA 1.182 64.300 63.100 0.030 0.000 0.837 125 P CB 0.259 31.974 31.700 0.026 0.000 0.786 126 K N -0.308 120.103 120.400 0.019 0.000 2.353 126 K HA 0.045 4.365 4.320 -0.000 0.000 0.191 126 K C 0.745 177.356 176.600 0.018 0.000 1.102 126 K CA 0.489 56.785 56.287 0.016 0.000 1.131 126 K CB -1.235 31.270 32.500 0.009 0.000 1.566 126 K HN -0.009 nan 8.250 nan 0.000 0.490 127 L N -0.408 120.823 121.223 0.013 0.000 2.290 127 L HA 0.574 4.914 4.340 -0.000 0.000 0.284 127 L C 0.530 177.410 176.870 0.016 0.000 1.078 127 L CA -0.120 54.730 54.840 0.017 0.000 0.815 127 L CB 0.843 42.910 42.059 0.013 0.000 1.162 127 L HN 0.513 nan 8.230 nan 0.000 0.435 128 G N 1.630 110.446 108.800 0.027 0.000 2.827 128 G HA2 0.553 4.513 3.960 -0.000 0.000 0.296 128 G HA3 0.553 4.513 3.960 -0.000 0.000 0.296 128 G C -0.547 174.380 174.900 0.044 0.000 1.362 128 G CA -0.496 44.617 45.100 0.023 0.000 0.809 128 G HN 0.497 nan 8.290 nan 0.000 0.522 129 N N -0.746 117.973 118.700 0.033 0.000 3.379 129 N HA 0.272 5.012 4.740 -0.000 0.000 0.197 129 N C 0.575 176.097 175.510 0.020 0.000 1.350 129 N CA 0.437 53.524 53.050 0.061 0.000 1.140 129 N CB 0.121 38.664 38.487 0.094 0.000 1.164 129 N HN 0.683 nan 8.380 nan 0.000 0.627 130 A N 1.916 124.687 122.820 -0.080 0.000 2.362 130 A HA 0.625 4.945 4.320 -0.000 0.000 0.276 130 A C -0.023 177.416 177.584 -0.241 0.000 1.153 130 A CA -0.064 51.822 52.037 -0.251 0.000 0.813 130 A CB -0.461 18.366 19.000 -0.287 0.000 1.081 130 A HN 0.493 nan 8.150 nan 0.000 0.507 131 L N 0.229 121.280 121.223 -0.286 0.000 2.789 131 L HA 0.563 4.903 4.340 -0.000 0.000 0.254 131 L C -3.250 173.429 176.870 -0.319 0.000 0.952 131 L CA -1.827 52.781 54.840 -0.387 0.000 0.942 131 L CB 0.865 42.583 42.059 -0.568 0.000 1.502 131 L HN 0.378 nan 8.230 nan 0.000 0.425 132 P HA 0.152 nan 4.420 nan 0.000 0.272 132 P C -1.174 176.233 177.300 0.179 0.000 1.243 132 P CA -0.273 62.829 63.100 0.003 0.000 0.803 132 P CB 0.375 32.180 31.700 0.175 0.000 0.974 133 L N 2.684 124.072 121.223 0.275 0.000 2.353 133 L HA 0.332 4.672 4.340 -0.000 0.000 0.270 133 L C 0.600 177.646 176.870 0.293 0.000 1.003 133 L CA 0.370 55.399 54.840 0.315 0.000 0.862 133 L CB 0.617 42.809 42.059 0.222 0.000 1.221 133 L HN 0.488 nan 8.230 nan 0.000 0.430 134 R N 2.459 123.158 120.500 0.332 0.000 2.170 134 R HA 0.062 4.402 4.340 -0.000 0.000 0.153 134 R C -0.272 176.051 176.300 0.038 0.000 0.724 134 R CA -0.041 56.132 56.100 0.122 0.000 1.379 134 R CB -0.024 30.247 30.300 -0.049 0.000 1.439 134 R HN 0.271 nan 8.270 nan 0.000 0.456 135 F N 2.783 122.772 119.950 0.064 0.000 2.677 135 F HA 0.148 4.675 4.527 -0.000 0.000 0.358 135 F C 0.903 176.737 175.800 0.056 0.000 1.266 135 F CA -0.091 57.941 58.000 0.054 0.000 1.262 135 F CB 0.280 39.310 39.000 0.050 0.000 1.684 135 F HN -0.264 nan 8.300 nan 0.000 0.671 136 V N 0.240 120.236 119.914 0.137 0.000 2.666 136 V HA 0.299 4.419 4.120 -0.000 0.000 0.261 136 V C -2.234 173.898 176.094 0.063 0.000 0.892 136 V CA -1.201 61.164 62.300 0.108 0.000 0.937 136 V CB 0.769 32.654 31.823 0.103 0.000 1.063 136 V HN 0.164 nan 8.190 nan 0.000 0.494 137 P HA -0.007 nan 4.420 nan 0.000 0.215 137 P C 1.562 178.882 177.300 0.033 0.000 1.157 137 P CA 1.946 65.066 63.100 0.033 0.000 0.856 137 P CB 0.375 32.093 31.700 0.030 0.000 0.786 138 V N -5.329 114.609 119.914 0.041 0.000 2.911 138 V HA 0.500 4.620 4.120 -0.000 0.000 0.237 138 V C 1.300 177.417 176.094 0.038 0.000 1.156 138 V CA 0.490 62.810 62.300 0.035 0.000 1.180 138 V CB -1.360 30.483 31.823 0.033 0.000 0.932 138 V HN 0.217 nan 8.190 nan 0.000 0.483 139 G N 1.286 110.116 108.800 0.049 0.000 2.326 139 G HA2 0.060 4.020 3.960 -0.000 0.000 0.286 139 G HA3 0.060 4.020 3.960 -0.000 0.000 0.286 139 G C 0.339 175.265 174.900 0.043 0.000 1.096 139 G CA 0.545 45.675 45.100 0.051 0.000 1.003 139 G HN 1.397 nan 8.290 nan 0.000 0.503 140 A N -0.451 122.396 122.820 0.045 0.000 2.311 140 A HA 0.782 5.102 4.320 -0.000 0.000 0.269 140 A C 1.625 179.236 177.584 0.045 0.000 1.514 140 A CA 0.382 52.444 52.037 0.040 0.000 0.827 140 A CB -0.465 18.558 19.000 0.038 0.000 1.358 140 A HN 2.053 nan 8.150 nan 0.000 0.549 141 V N -0.740 119.202 119.914 0.046 0.000 2.625 141 V HA 0.241 4.361 4.120 -0.000 0.000 0.305 141 V C 1.175 177.313 176.094 0.073 0.000 1.055 141 V CA 0.477 62.813 62.300 0.059 0.000 1.209 141 V CB -0.991 30.867 31.823 0.058 0.000 0.877 141 V HN 0.993 nan 8.190 nan 0.000 0.489 142 V N 0.812 120.778 119.914 0.085 0.000 2.607 142 V HA 0.231 4.351 4.120 -0.000 0.000 0.228 142 V C 1.424 177.615 176.094 0.162 0.000 1.106 142 V CA 0.956 63.312 62.300 0.093 0.000 1.141 142 V CB -1.243 30.615 31.823 0.059 0.000 0.808 142 V HN 1.220 nan 8.190 nan 0.000 0.501 143 H N 1.266 120.344 119.070 0.014 0.000 2.819 143 H HA -0.181 4.375 4.556 -0.000 0.000 0.315 143 H C 0.365 175.700 175.328 0.012 0.000 1.242 143 H CA 1.035 57.091 56.048 0.013 0.000 1.157 143 H CB -1.197 28.577 29.762 0.021 0.000 1.451 143 H HN 1.195 nan 8.280 nan 0.000 0.430 144 A N 0.468 123.328 122.820 0.067 0.000 2.353 144 A HA 0.206 4.526 4.320 -0.000 0.000 0.211 144 A C 0.737 178.294 177.584 -0.045 0.000 2.295 144 A CA 0.002 52.062 52.037 0.038 0.000 1.379 144 A CB -0.250 18.805 19.000 0.093 0.000 0.809 144 A HN 0.144 nan 8.150 nan 0.000 0.491 145 L N 0.962 122.153 121.223 -0.052 0.000 2.517 145 L HA 0.355 4.695 4.340 -0.000 0.000 0.294 145 L C 0.563 177.359 176.870 -0.123 0.000 1.264 145 L CA 0.860 55.651 54.840 -0.081 0.000 0.839 145 L CB -0.003 42.023 42.059 -0.055 0.000 1.098 145 L HN 0.617 nan 8.230 nan 0.000 0.525 146 E N 1.209 121.322 120.200 -0.145 0.000 2.431 146 E HA 0.468 4.818 4.350 -0.000 0.000 0.287 146 E C -1.347 175.182 176.600 -0.119 0.000 1.032 146 E CA -0.692 55.617 56.400 -0.151 0.000 0.839 146 E CB 1.112 30.669 29.700 -0.238 0.000 1.218 146 E HN 0.462 nan 8.360 nan 0.000 0.424 147 L N 2.657 123.838 121.223 -0.070 0.000 2.366 147 L HA 0.798 5.138 4.340 -0.000 0.000 0.266 147 L C -1.521 175.342 176.870 -0.011 0.000 1.010 147 L CA -0.730 54.090 54.840 -0.034 0.000 0.879 147 L CB 0.937 42.987 42.059 -0.015 0.000 1.228 147 L HN 0.691 nan 8.230 nan 0.000 0.439 148 V N 2.717 122.631 119.914 -0.000 0.000 2.850 148 V HA 0.248 4.368 4.120 -0.000 0.000 0.276 148 V C -2.249 173.878 176.094 0.054 0.000 1.467 148 V CA -1.079 61.239 62.300 0.029 0.000 0.926 148 V CB 1.003 32.847 31.823 0.036 0.000 1.131 148 V HN 0.379 nan 8.190 nan 0.000 0.453 149 P HA -0.134 nan 4.420 nan 0.000 0.202 149 P C 1.674 179.040 177.300 0.109 0.000 1.149 149 P CA 2.552 65.702 63.100 0.083 0.000 0.931 149 P CB -0.040 31.701 31.700 0.067 0.000 0.762 150 G N -0.238 108.609 108.800 0.078 0.000 2.440 150 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 150 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 150 G C 1.214 176.183 174.900 0.116 0.000 1.154 150 G CA 0.848 45.992 45.100 0.073 0.000 0.767 150 G HN 0.326 nan 8.290 nan 0.000 0.552 151 K N -0.490 119.973 120.400 0.105 0.000 2.583 151 K HA 0.558 4.878 4.320 -0.000 0.000 0.266 151 K C -0.007 176.692 176.600 0.165 0.000 1.037 151 K CA 0.493 56.862 56.287 0.136 0.000 0.996 151 K CB 0.641 33.205 32.500 0.106 0.000 1.307 151 K HN 0.364 nan 8.250 nan 0.000 0.502 152 G N -1.002 107.863 108.800 0.109 0.000 1.843 152 G HA2 0.510 4.470 3.960 -0.000 0.000 0.278 152 G HA3 0.510 4.470 3.960 -0.000 0.000 0.278 152 G C -0.944 173.909 174.900 -0.078 0.000 1.708 152 G CA 0.047 45.058 45.100 -0.148 0.000 0.918 152 G HN 0.679 nan 8.290 nan 0.000 0.661 153 A N 1.598 124.360 122.820 -0.096 0.000 1.805 153 A HA 0.746 5.066 4.320 -0.000 0.000 0.127 153 A C 1.039 178.577 177.584 -0.076 0.000 1.483 153 A CA 1.747 53.751 52.037 -0.055 0.000 2.456 153 A CB -0.406 18.582 19.000 -0.021 0.000 2.518 153 A HN 1.633 nan 8.150 nan 0.000 1.267 154 Q N -0.942 118.820 119.800 -0.064 0.000 1.509 154 Q HA -0.238 4.102 4.340 -0.000 0.000 0.310 154 Q C 0.310 176.267 176.000 -0.073 0.000 0.846 154 Q CA 1.587 57.350 55.803 -0.066 0.000 0.908 154 Q CB -1.931 26.763 28.738 -0.074 0.000 3.004 154 Q HN 1.360 nan 8.270 nan 0.000 0.574 155 L N -0.327 120.845 121.223 -0.085 0.000 2.558 155 L HA 0.291 4.631 4.340 -0.000 0.000 0.301 155 L C 0.738 177.548 176.870 -0.101 0.000 1.267 155 L CA 0.962 55.738 54.840 -0.107 0.000 0.854 155 L CB -0.097 41.866 42.059 -0.160 0.000 1.103 155 L HN 0.644 nan 8.230 nan 0.000 0.522 156 A N 1.060 123.821 122.820 -0.099 0.000 2.554 156 A HA 0.379 4.699 4.320 -0.000 0.000 0.266 156 A C 0.121 177.677 177.584 -0.047 0.000 0.938 156 A CA -0.585 51.415 52.037 -0.061 0.000 1.045 156 A CB 0.192 19.157 19.000 -0.059 0.000 1.198 156 A HN 0.639 nan 8.150 nan 0.000 0.528 157 R N 0.042 120.486 120.500 -0.093 0.000 2.670 157 R HA 0.431 4.771 4.340 -0.000 0.000 0.289 157 R C -0.151 176.117 176.300 -0.053 0.000 0.965 157 R CA -0.515 55.551 56.100 -0.058 0.000 0.899 157 R CB 1.327 31.592 30.300 -0.059 0.000 1.173 157 R HN 0.128 nan 8.270 nan 0.000 0.456 158 S N 1.056 116.778 115.700 0.037 0.000 3.811 158 S HA 0.348 4.818 4.470 -0.000 0.000 0.205 158 S C -0.550 174.073 174.600 0.038 0.000 1.445 158 S CA -0.253 58.007 58.200 0.100 0.000 1.097 158 S CB -0.664 62.617 63.200 0.134 0.000 1.350 158 S HN 0.580 nan 8.310 nan 0.000 0.471 159 A N 0.855 123.670 122.820 -0.008 0.000 2.414 159 A HA 0.713 5.033 4.320 -0.000 0.000 0.286 159 A C 0.882 178.448 177.584 -0.030 0.000 1.073 159 A CA -0.160 51.865 52.037 -0.020 0.000 0.727 159 A CB 0.608 19.589 19.000 -0.032 0.000 1.215 159 A HN 1.278 nan 8.150 nan 0.000 0.430 160 G N 2.369 111.161 108.800 -0.014 0.000 2.889 160 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.308 160 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.308 160 G C 1.172 176.072 174.900 -0.000 0.000 1.248 160 G CA 1.607 46.699 45.100 -0.013 0.000 0.982 160 G HN 2.987 nan 8.290 nan 0.000 0.571 161 T N -3.065 111.469 114.554 -0.033 0.000 3.580 161 T HA 0.292 4.642 4.350 -0.000 0.000 0.402 161 T C 0.207 174.929 174.700 0.037 0.000 0.765 161 T CA 1.853 63.935 62.100 -0.031 0.000 2.064 161 T CB -2.430 66.388 68.868 -0.083 0.000 1.724 161 T HN 2.804 nan 8.240 nan 0.000 0.719 162 S N -1.160 114.551 115.700 0.018 0.000 2.511 162 S HA 0.580 5.050 4.470 -0.000 0.000 0.283 162 S C -0.564 174.045 174.600 0.015 0.000 1.078 162 S CA -0.496 57.721 58.200 0.028 0.000 0.994 162 S CB 1.132 64.349 63.200 0.029 0.000 1.171 162 S HN 2.004 nan 8.310 nan 0.000 0.444 163 V N 0.207 120.131 119.914 0.017 0.000 2.656 163 V HA 0.738 4.858 4.120 -0.000 0.000 0.307 163 V C -0.452 175.650 176.094 0.014 0.000 1.051 163 V CA -0.646 61.660 62.300 0.010 0.000 0.893 163 V CB 1.898 33.723 31.823 0.004 0.000 0.999 163 V HN 0.934 nan 8.190 nan 0.000 0.426 164 Q N 2.364 122.169 119.800 0.009 0.000 2.261 164 Q HA 0.511 4.851 4.340 -0.000 0.000 0.252 164 Q C -0.890 175.113 176.000 0.006 0.000 0.915 164 Q CA -0.227 55.581 55.803 0.010 0.000 0.915 164 Q CB 1.830 30.571 28.738 0.004 0.000 1.204 164 Q HN 0.831 nan 8.270 nan 0.000 0.421 165 V N 4.456 124.377 119.914 0.012 0.000 2.465 165 V HA 0.127 4.247 4.120 -0.000 0.000 0.279 165 V C 0.356 176.450 176.094 0.001 0.000 1.045 165 V CA -0.574 61.731 62.300 0.008 0.000 0.938 165 V CB 1.431 33.270 31.823 0.027 0.000 0.986 165 V HN 0.777 nan 8.190 nan 0.000 0.467 166 Q N 2.399 122.191 119.800 -0.014 0.000 2.631 166 Q HA 0.335 4.675 4.340 -0.000 0.000 0.184 166 Q C 1.345 177.341 176.000 -0.005 0.000 1.157 166 Q CA 0.907 56.700 55.803 -0.016 0.000 1.241 166 Q CB -0.167 28.553 28.738 -0.030 0.000 1.343 166 Q HN 0.842 nan 8.270 nan 0.000 0.671 167 G N -0.073 108.725 108.800 -0.003 0.000 2.830 167 G HA2 0.098 4.058 3.960 -0.000 0.000 0.172 167 G HA3 0.098 4.058 3.960 -0.000 0.000 0.172 167 G C -0.689 174.231 174.900 0.033 0.000 1.782 167 G CA 0.356 45.464 45.100 0.014 0.000 0.900 167 G HN 0.363 nan 8.290 nan 0.000 0.389 168 K N 0.230 120.656 120.400 0.044 0.000 2.556 168 K HA 0.137 4.457 4.320 -0.000 0.000 0.322 168 K C -0.687 175.967 176.600 0.090 0.000 1.420 168 K CA -0.207 56.137 56.287 0.096 0.000 1.044 168 K CB 0.051 32.621 32.500 0.117 0.000 1.427 168 K HN 0.757 nan 8.250 nan 0.000 0.509 169 E N 0.393 120.642 120.200 0.082 0.000 2.538 169 E HA 0.491 4.841 4.350 -0.000 0.000 0.232 169 E C -0.507 176.154 176.600 0.101 0.000 0.830 169 E CA -1.084 55.360 56.400 0.074 0.000 0.916 169 E CB 0.605 30.333 29.700 0.047 0.000 1.567 169 E HN 0.144 nan 8.360 nan 0.000 0.389 170 S N 0.203 115.949 115.700 0.076 0.000 2.589 170 S HA 0.025 4.495 4.470 -0.000 0.000 0.265 170 S C 0.038 174.693 174.600 0.092 0.000 1.342 170 S CA 0.345 58.594 58.200 0.082 0.000 1.005 170 S CB -0.005 63.227 63.200 0.054 0.000 0.909 170 S HN 0.762 nan 8.310 nan 0.000 0.555 171 D N -0.742 119.718 120.400 0.100 0.000 2.880 171 D HA -0.222 4.418 4.640 -0.000 0.000 0.198 171 D C -0.137 176.272 176.300 0.182 0.000 1.059 171 D CA 1.375 55.432 54.000 0.096 0.000 1.019 171 D CB -1.100 39.730 40.800 0.050 0.000 1.112 171 D HN 0.780 nan 8.370 nan 0.000 0.424 172 Y N -0.655 119.689 120.300 0.073 0.000 2.845 172 Y HA -0.224 4.326 4.550 0.000 0.000 0.144 172 Y C -1.263 174.714 175.900 0.130 0.000 1.742 172 Y CA 0.533 58.690 58.100 0.095 0.000 1.074 172 Y CB -0.776 37.751 38.460 0.111 0.000 1.682 172 Y HN -0.035 nan 8.280 nan 0.000 0.320 173 V N 6.775 126.481 119.914 -0.346 0.000 2.760 173 V HA 0.827 4.947 4.120 -0.000 0.000 0.309 173 V C -0.096 175.814 176.094 -0.308 0.000 1.077 173 V CA -0.279 61.844 62.300 -0.296 0.000 0.910 173 V CB 1.868 33.645 31.823 -0.076 0.000 1.008 173 V HN 0.643 nan 8.190 nan 0.000 0.424 174 I N 0.911 121.314 120.570 -0.278 0.000 3.395 174 I HA 0.885 5.055 4.170 -0.000 0.000 0.318 174 I C -0.387 175.671 176.117 -0.099 0.000 1.262 174 I CA -1.657 59.541 61.300 -0.169 0.000 0.910 174 I CB 1.444 39.336 38.000 -0.181 0.000 1.329 174 I HN 0.510 nan 8.210 nan 0.000 0.485 175 V N 0.027 119.909 119.914 -0.054 0.000 3.584 175 V HA -0.158 3.962 4.120 -0.000 0.000 0.512 175 V C 0.567 176.649 176.094 -0.020 0.000 0.682 175 V CA 0.218 62.502 62.300 -0.028 0.000 2.064 175 V CB -1.219 30.590 31.823 -0.023 0.000 2.486 175 V HN 0.944 nan 8.190 nan 0.000 0.511 176 R N 2.875 123.369 120.500 -0.011 0.000 2.527 176 R HA 0.897 5.237 4.340 -0.000 0.000 0.236 176 R C -0.577 175.719 176.300 -0.006 0.000 1.257 176 R CA -0.503 55.593 56.100 -0.006 0.000 1.088 176 R CB 0.390 30.687 30.300 -0.006 0.000 1.396 176 R HN 0.729 nan 8.270 nan 0.000 0.571 177 L N -3.500 117.720 121.223 -0.004 0.000 2.549 177 L HA 0.424 4.764 4.340 -0.000 0.000 0.259 177 L C -2.447 174.418 176.870 -0.008 0.000 0.934 177 L CA -1.831 53.004 54.840 -0.008 0.000 0.865 177 L CB 0.868 42.923 42.059 -0.007 0.000 1.352 177 L HN 0.309 nan 8.230 nan 0.000 0.410 178 P HA -0.326 nan 4.420 nan 0.000 0.225 178 P C 0.762 178.056 177.300 -0.010 0.000 0.859 178 P CA 2.626 65.716 63.100 -0.016 0.000 1.075 178 P CB -0.109 31.576 31.700 -0.026 0.000 0.699 179 S N -4.059 111.636 115.700 -0.007 0.000 2.787 179 S HA 0.287 4.757 4.470 -0.000 0.000 0.255 179 S C 0.797 175.399 174.600 0.004 0.000 1.051 179 S CA 0.140 58.338 58.200 -0.003 0.000 1.124 179 S CB 1.138 64.335 63.200 -0.004 0.000 1.104 179 S HN 0.330 nan 8.310 nan 0.000 0.623 180 G N 2.323 111.127 108.800 0.007 0.000 3.286 180 G HA2 0.316 4.276 3.960 -0.000 0.000 0.303 180 G HA3 0.316 4.276 3.960 -0.000 0.000 0.303 180 G C -0.087 174.827 174.900 0.024 0.000 0.974 180 G CA -0.308 44.802 45.100 0.017 0.000 1.635 180 G HN 0.131 nan 8.290 nan 0.000 0.535 181 E N 1.283 121.496 120.200 0.021 0.000 3.048 181 E HA -0.130 4.220 4.350 -0.000 0.000 0.280 181 E C 1.043 177.664 176.600 0.036 0.000 0.905 181 E CA 0.291 56.701 56.400 0.017 0.000 0.977 181 E CB 0.602 30.309 29.700 0.012 0.000 0.954 181 E HN 0.325 nan 8.360 nan 0.000 0.500 182 L N 0.529 121.758 121.223 0.009 0.000 4.739 182 L HA -0.317 4.023 4.340 -0.000 0.000 0.437 182 L C 1.083 178.020 176.870 0.113 0.000 1.117 182 L CA 1.829 56.678 54.840 0.015 0.000 0.970 182 L CB -1.609 40.407 42.059 -0.071 0.000 1.965 182 L HN 0.685 nan 8.230 nan 0.000 0.872 183 R N 0.405 120.962 120.500 0.094 0.000 3.701 183 R HA 0.354 4.694 4.340 -0.000 0.000 0.210 183 R C 0.332 176.670 176.300 0.064 0.000 1.598 183 R CA -0.621 55.538 56.100 0.099 0.000 1.427 183 R CB -0.151 30.191 30.300 0.071 0.000 1.339 183 R HN 0.189 nan 8.270 nan 0.000 0.720 184 R N 1.254 121.797 120.500 0.071 0.000 2.614 184 R HA -0.018 4.322 4.340 -0.000 0.000 0.335 184 R C -0.170 176.144 176.300 0.024 0.000 0.859 184 R CA 0.128 56.247 56.100 0.033 0.000 1.123 184 R CB 0.136 30.459 30.300 0.039 0.000 0.887 184 R HN 0.246 nan 8.270 nan 0.000 0.407 185 V N 2.859 122.775 119.914 0.003 0.000 2.617 185 V HA 0.088 4.208 4.120 -0.000 0.000 0.298 185 V C 0.442 176.542 176.094 0.010 0.000 1.048 185 V CA -0.861 61.448 62.300 0.016 0.000 0.964 185 V CB 1.294 33.119 31.823 0.004 0.000 1.004 185 V HN 0.699 nan 8.190 nan 0.000 0.466 186 H N 2.058 121.110 119.070 -0.030 0.000 2.679 186 H HA 0.568 5.124 4.556 -0.000 0.000 0.369 186 H C -0.116 175.212 175.328 -0.001 0.000 1.178 186 H CA 0.760 56.793 56.048 -0.024 0.000 1.419 186 H CB 1.060 30.835 29.762 0.023 0.000 1.458 186 H HN 0.779 nan 8.280 nan 0.000 0.605 187 S N 2.494 117.788 115.700 -0.676 0.000 2.543 187 S HA 0.310 4.780 4.470 -0.000 0.000 0.273 187 S C -1.373 173.116 174.600 -0.186 0.000 1.152 187 S CA -0.640 57.328 58.200 -0.386 0.000 0.910 187 S CB 0.808 63.920 63.200 -0.148 0.000 1.105 187 S HN 0.859 nan 8.310 nan 0.000 0.465 188 E N 3.333 123.473 120.200 -0.100 0.000 3.152 188 E HA 0.375 4.725 4.350 -0.000 0.000 0.320 188 E C -0.808 175.834 176.600 0.069 0.000 1.108 188 E CA -0.281 56.141 56.400 0.035 0.000 1.032 188 E CB -0.155 29.569 29.700 0.039 0.000 1.351 188 E HN 0.739 nan 8.360 nan 0.000 0.391 189 C N 0.449 119.806 119.300 0.095 0.000 3.973 189 C HA 0.656 5.116 4.460 -0.000 0.000 0.131 189 C C -1.156 174.004 174.990 0.282 0.000 3.088 189 C CA -0.151 58.963 59.018 0.159 0.000 1.591 189 C CB 0.471 28.229 27.740 0.031 0.000 3.354 189 C HN 0.699 nan 8.230 nan 0.000 0.446 190 Y N -0.515 119.801 120.300 0.025 0.000 2.952 190 Y HA 0.827 5.377 4.550 0.000 0.000 0.346 190 Y C -0.618 175.299 175.900 0.028 0.000 1.388 190 Y CA -0.334 57.779 58.100 0.022 0.000 1.097 190 Y CB 0.191 38.653 38.460 0.003 0.000 1.732 190 Y HN 1.206 nan 8.280 nan 0.000 0.431 191 A N -0.216 122.706 122.820 0.170 0.000 4.056 191 A HA 0.557 4.877 4.320 -0.000 0.000 0.277 191 A C -0.293 177.413 177.584 0.204 0.000 1.037 191 A CA 0.126 52.199 52.037 0.060 0.000 0.572 191 A CB 0.434 19.446 19.000 0.021 0.000 1.685 191 A HN 1.251 nan 8.150 nan 0.000 0.799 192 T N -0.125 114.511 114.554 0.137 0.000 3.058 192 T HA 0.343 4.693 4.350 -0.000 0.000 0.278 192 T C 0.370 175.128 174.700 0.097 0.000 0.974 192 T CA 0.670 62.849 62.100 0.130 0.000 0.893 192 T CB -0.789 68.156 68.868 0.129 0.000 1.138 192 T HN 1.606 nan 8.240 nan 0.000 0.529 193 I N 1.591 122.217 120.570 0.094 0.000 4.719 193 I HA -0.131 4.039 4.170 -0.000 0.000 0.126 193 I C -0.185 175.971 176.117 0.066 0.000 1.154 193 I CA 0.798 62.147 61.300 0.081 0.000 2.669 193 I CB -0.707 37.338 38.000 0.075 0.000 1.842 193 I HN 0.440 nan 8.210 nan 0.000 0.327 194 G N 4.481 113.322 108.800 0.068 0.000 2.547 194 G HA2 0.736 4.696 3.960 -0.000 0.000 0.291 194 G HA3 0.736 4.696 3.960 -0.000 0.000 0.291 194 G C -0.541 174.376 174.900 0.030 0.000 1.471 194 G CA -0.264 44.854 45.100 0.030 0.000 0.798 194 G HN 1.158 nan 8.290 nan 0.000 0.504 195 A N -0.717 122.098 122.820 -0.007 0.000 2.262 195 A HA 0.629 4.949 4.320 -0.000 0.000 0.275 195 A C 1.568 179.124 177.584 -0.047 0.000 1.402 195 A CA 0.784 52.824 52.037 0.004 0.000 0.817 195 A CB 0.200 19.199 19.000 -0.002 0.000 1.271 195 A HN 1.762 nan 8.150 nan 0.000 0.520 196 V N -1.326 118.605 119.914 0.027 0.000 3.212 196 V HA 0.473 4.593 4.120 -0.000 0.000 0.244 196 V C 0.984 177.086 176.094 0.013 0.000 1.151 196 V CA 1.537 63.891 62.300 0.091 0.000 1.119 196 V CB -0.484 31.473 31.823 0.222 0.000 0.838 196 V HN 2.413 nan 8.190 nan 0.000 0.470 197 G N 1.858 110.663 108.800 0.009 0.000 3.414 197 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.504 197 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.504 197 G C -0.031 174.897 174.900 0.047 0.000 0.936 197 G CA 0.296 45.404 45.100 0.013 0.000 0.748 197 G HN 0.991 nan 8.290 nan 0.000 0.408 198 N N -0.506 118.212 118.700 0.031 0.000 2.610 198 N HA -0.149 4.591 4.740 -0.000 0.000 0.271 198 N C 1.676 177.229 175.510 0.072 0.000 1.146 198 N CA 0.695 53.772 53.050 0.044 0.000 0.711 198 N CB -0.698 37.813 38.487 0.040 0.000 0.883 198 N HN 1.715 nan 8.380 nan 0.000 0.548 199 A N 1.372 124.195 122.820 0.006 0.000 1.837 199 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 199 A C 1.938 179.512 177.584 -0.017 0.000 1.210 199 A CA 1.884 53.916 52.037 -0.009 0.000 0.632 199 A CB -0.425 18.537 19.000 -0.063 0.000 0.843 199 A HN 0.692 nan 8.150 nan 0.000 0.448 200 E N 0.303 120.445 120.200 -0.097 0.000 2.187 200 E HA -0.267 4.083 4.350 -0.000 0.000 0.199 200 E C 0.359 176.972 176.600 0.023 0.000 1.004 200 E CA 1.272 57.627 56.400 -0.074 0.000 0.813 200 E CB -0.495 29.109 29.700 -0.160 0.000 0.736 200 E HN 0.668 nan 8.360 nan 0.000 0.468 201 H N 0.125 119.177 119.070 -0.029 0.000 3.524 201 H HA 0.055 4.611 4.556 -0.000 0.000 0.242 201 H C 0.643 175.979 175.328 0.015 0.000 1.328 201 H CA 1.067 57.120 56.048 0.008 0.000 1.534 201 H CB -0.082 29.692 29.762 0.021 0.000 1.689 201 H HN -0.004 nan 8.280 nan 0.000 0.537 202 K N 1.897 122.177 120.400 -0.200 0.000 2.532 202 K HA 0.099 4.419 4.320 -0.000 0.000 0.169 202 K C 0.144 176.663 176.600 -0.134 0.000 1.870 202 K CA 0.128 56.314 56.287 -0.169 0.000 1.217 202 K CB 0.384 32.843 32.500 -0.068 0.000 1.863 202 K HN 0.405 nan 8.250 nan 0.000 0.566 203 N N 0.938 119.581 118.700 -0.095 0.000 2.307 203 N HA 0.134 4.874 4.740 -0.000 0.000 0.248 203 N C -0.933 174.564 175.510 -0.022 0.000 1.322 203 N CA -0.169 52.850 53.050 -0.051 0.000 0.861 203 N CB 0.803 39.276 38.487 -0.025 0.000 1.303 203 N HN 0.254 nan 8.380 nan 0.000 0.498 204 I N 1.987 122.535 120.570 -0.035 0.000 2.664 204 I HA -0.028 4.142 4.170 -0.000 0.000 0.284 204 I C 0.752 176.903 176.117 0.057 0.000 1.154 204 I CA 0.044 61.368 61.300 0.041 0.000 1.402 204 I CB 0.465 38.532 38.000 0.112 0.000 1.395 204 I HN -0.223 nan 8.210 nan 0.000 0.545 205 V N 8.092 128.063 119.914 0.096 0.000 3.212 205 V HA -0.173 3.947 4.120 -0.000 0.000 0.280 205 V C 0.163 176.310 176.094 0.088 0.000 1.369 205 V CA 0.747 63.123 62.300 0.126 0.000 1.428 205 V CB 0.515 32.495 31.823 0.262 0.000 0.980 205 V HN 0.640 nan 8.190 nan 0.000 0.527 206 L N 4.267 125.502 121.223 0.021 0.000 2.286 206 L HA 0.704 5.044 4.340 -0.000 0.000 0.265 206 L C 1.140 177.887 176.870 -0.206 0.000 1.012 206 L CA 0.802 55.612 54.840 -0.050 0.000 0.818 206 L CB 1.166 43.195 42.059 -0.050 0.000 1.337 206 L HN 0.678 nan 8.230 nan 0.000 0.438 207 G N 0.182 108.861 108.800 -0.202 0.000 2.752 207 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.209 207 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.209 207 G C 0.485 175.155 174.900 -0.384 0.000 1.392 207 G CA 0.886 45.792 45.100 -0.323 0.000 0.873 207 G HN 0.689 nan 8.290 nan 0.000 0.586 208 K N -1.137 119.127 120.400 -0.226 0.000 2.096 208 K HA 0.779 5.099 4.320 -0.000 0.000 0.263 208 K C -0.785 175.741 176.600 -0.123 0.000 1.013 208 K CA -0.310 55.868 56.287 -0.181 0.000 1.218 208 K CB 1.100 33.518 32.500 -0.135 0.000 1.961 208 K HN 0.391 nan 8.250 nan 0.000 0.851 209 A N -0.504 122.260 122.820 -0.093 0.000 2.335 209 A HA 0.655 4.975 4.320 -0.000 0.000 0.304 209 A C -0.069 177.477 177.584 -0.064 0.000 1.118 209 A CA -0.241 51.757 52.037 -0.064 0.000 0.757 209 A CB 0.867 19.835 19.000 -0.054 0.000 1.188 209 A HN 1.095 nan 8.150 nan 0.000 0.460 210 G N 0.922 109.692 108.800 -0.050 0.000 2.325 210 G HA2 0.213 4.173 3.960 -0.000 0.000 0.214 210 G HA3 0.213 4.173 3.960 -0.000 0.000 0.214 210 G C -0.272 174.582 174.900 -0.076 0.000 1.087 210 G CA 0.009 45.062 45.100 -0.078 0.000 0.811 210 G HN 1.285 nan 8.290 nan 0.000 0.486 211 R N -0.282 120.200 120.500 -0.030 0.000 2.485 211 R HA 0.463 4.803 4.340 -0.000 0.000 0.250 211 R C 0.502 176.813 176.300 0.019 0.000 0.688 211 R CA 1.018 57.107 56.100 -0.018 0.000 0.904 211 R CB -0.452 29.828 30.300 -0.034 0.000 1.367 211 R HN 0.627 nan 8.270 nan 0.000 0.585 212 S N -1.049 114.683 115.700 0.054 0.000 4.199 212 S HA 0.043 4.513 4.470 -0.000 0.000 0.180 212 S C -0.833 173.834 174.600 0.112 0.000 1.034 212 S CA 0.048 58.289 58.200 0.069 0.000 1.276 212 S CB -0.141 63.080 63.200 0.035 0.000 1.471 212 S HN 0.347 nan 8.310 nan 0.000 0.439 213 R N 1.652 122.221 120.500 0.115 0.000 3.688 213 R HA 0.387 4.727 4.340 -0.000 0.000 0.194 213 R C 0.478 176.954 176.300 0.293 0.000 1.677 213 R CA 0.043 56.233 56.100 0.149 0.000 1.351 213 R CB -0.492 29.869 30.300 0.102 0.000 1.338 213 R HN 0.591 nan 8.270 nan 0.000 0.731 214 W N 1.273 122.588 121.300 0.026 0.000 1.218 214 W HA -0.112 4.548 4.660 -0.000 0.000 0.138 214 W C -1.198 175.349 176.519 0.047 0.000 0.595 214 W CA -0.290 57.074 57.345 0.032 0.000 0.571 214 W CB -0.340 29.122 29.460 0.003 0.000 0.552 214 W HN 0.288 nan 8.180 nan 0.000 0.479 215 L N 3.124 124.557 121.223 0.350 0.000 2.803 215 L HA 0.482 4.822 4.340 -0.000 0.000 0.241 215 L C 1.386 178.346 176.870 0.150 0.000 1.404 215 L CA 2.141 57.120 54.840 0.230 0.000 1.211 215 L CB -0.446 41.705 42.059 0.153 0.000 1.585 215 L HN 0.369 nan 8.230 nan 0.000 0.430 216 G N -1.588 107.295 108.800 0.139 0.000 3.330 216 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.197 216 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.197 216 G C 0.535 175.471 174.900 0.060 0.000 1.284 216 G CA -0.559 44.592 45.100 0.085 0.000 0.921 216 G HN 0.314 nan 8.290 nan 0.000 0.466 217 R N -0.354 120.188 120.500 0.071 0.000 3.228 217 R HA 0.898 5.238 4.340 -0.000 0.000 0.229 217 R C -0.707 175.643 176.300 0.084 0.000 1.583 217 R CA -0.527 55.608 56.100 0.058 0.000 1.035 217 R CB 0.593 30.923 30.300 0.050 0.000 1.696 217 R HN 0.113 nan 8.270 nan 0.000 0.523 218 K N 0.483 120.954 120.400 0.118 0.000 2.498 218 K HA 0.358 4.678 4.320 -0.000 0.000 0.254 218 K C -2.646 174.115 176.600 0.268 0.000 0.933 218 K CA -2.207 54.189 56.287 0.181 0.000 0.806 218 K CB 1.883 34.509 32.500 0.209 0.000 1.301 218 K HN 0.229 nan 8.250 nan 0.000 0.432 219 P HA -0.109 nan 4.420 nan 0.000 0.169 219 P C -1.215 175.761 177.300 -0.540 0.000 0.959 219 P CA 0.931 63.929 63.100 -0.171 0.000 1.293 219 P CB -0.448 31.169 31.700 -0.139 0.000 1.566 220 H N 1.082 120.101 119.070 -0.085 0.000 2.717 220 H HA 0.669 5.225 4.556 0.000 0.000 0.366 220 H C -0.044 175.224 175.328 -0.100 0.000 1.132 220 H CA -0.623 55.348 56.048 -0.129 0.000 1.180 220 H CB 1.837 31.493 29.762 -0.176 0.000 1.678 220 H HN -0.031 nan 8.280 nan 0.000 0.537 221 Q N 2.323 122.110 119.800 -0.022 0.000 4.018 221 Q HA 0.194 4.534 4.340 -0.000 0.000 0.141 221 Q C -1.302 174.657 176.000 -0.068 0.000 0.839 221 Q CA -0.331 55.449 55.803 -0.037 0.000 0.928 221 Q CB 0.109 28.824 28.738 -0.038 0.000 1.522 221 Q HN 0.617 nan 8.270 nan 0.000 0.507 222 R N 0.051 120.506 120.500 -0.076 0.000 3.415 222 R HA 0.999 5.339 4.340 -0.000 0.000 0.229 222 R C -0.104 176.124 176.300 -0.120 0.000 1.651 222 R CA -0.495 55.542 56.100 -0.105 0.000 0.998 222 R CB 0.282 30.506 30.300 -0.126 0.000 1.805 222 R HN 0.628 nan 8.270 nan 0.000 0.534 223 G N -0.523 108.178 108.800 -0.166 0.000 2.316 223 G HA2 0.189 4.149 3.960 -0.000 0.000 0.468 223 G HA3 0.189 4.149 3.960 -0.000 0.000 0.468 223 G C -0.802 173.888 174.900 -0.351 0.000 1.523 223 G CA -0.058 44.907 45.100 -0.224 0.000 0.972 223 G HN 0.859 nan 8.290 nan 0.000 0.667 224 S N -1.084 114.201 115.700 -0.692 0.000 3.432 224 S HA 0.165 4.635 4.470 -0.000 0.000 0.521 224 S C 1.709 175.978 174.600 -0.551 0.000 0.696 224 S CA 1.178 58.729 58.200 -1.081 0.000 1.382 224 S CB -1.046 61.895 63.200 -0.432 0.000 0.981 224 S HN 2.525 nan 8.310 nan 0.000 0.813 225 A N 6.358 128.886 122.820 -0.486 0.000 2.067 225 A HA 0.148 4.468 4.320 -0.000 0.000 0.219 225 A C 1.562 179.136 177.584 -0.016 0.000 1.158 225 A CA 1.533 53.436 52.037 -0.224 0.000 0.661 225 A CB -0.381 18.340 19.000 -0.466 0.000 0.801 225 A HN 2.103 nan 8.150 nan 0.000 0.452 226 M N -0.854 118.824 119.600 0.130 0.000 2.298 226 M HA -0.217 4.263 4.480 -0.000 0.000 0.196 226 M C -0.763 175.605 176.300 0.113 0.000 0.531 226 M CA 1.216 56.587 55.300 0.118 0.000 0.459 226 M CB -1.885 30.740 32.600 0.042 0.000 1.279 226 M HN 0.629 nan 8.290 nan 0.000 0.915 227 N N 0.518 119.323 118.700 0.175 0.000 2.291 227 N HA 0.247 4.987 4.740 -0.000 0.000 0.244 227 N C -2.393 173.197 175.510 0.132 0.000 1.216 227 N CA -1.132 52.011 53.050 0.154 0.000 0.879 227 N CB 0.451 39.060 38.487 0.202 0.000 1.167 227 N HN 0.305 nan 8.380 nan 0.000 0.515 228 P HA -0.212 nan 4.420 nan 0.000 0.169 228 P C -0.132 177.201 177.300 0.056 0.000 0.878 228 P CA 0.826 63.964 63.100 0.064 0.000 0.999 228 P CB 0.145 31.875 31.700 0.049 0.000 1.234 229 V N 0.785 120.725 119.914 0.043 0.000 4.573 229 V HA -0.045 4.075 4.120 -0.000 0.000 0.157 229 V C 0.508 176.597 176.094 -0.008 0.000 1.413 229 V CA 1.113 63.428 62.300 0.026 0.000 0.833 229 V CB 0.087 31.939 31.823 0.048 0.000 0.926 229 V HN 0.543 nan 8.190 nan 0.000 0.613 230 D N -2.135 118.244 120.400 -0.036 0.000 2.475 230 D HA 0.145 4.785 4.640 -0.000 0.000 0.306 230 D C 0.161 176.286 176.300 -0.291 0.000 1.304 230 D CA 0.067 53.980 54.000 -0.146 0.000 0.862 230 D CB -0.071 40.626 40.800 -0.172 0.000 1.306 230 D HN 0.503 nan 8.370 nan 0.000 0.494 231 H N 1.084 120.140 119.070 -0.024 0.000 2.736 231 H HA 0.324 4.880 4.556 -0.000 0.000 0.271 231 H C -1.998 173.230 175.328 -0.165 0.000 1.184 231 H CA -1.227 54.756 56.048 -0.109 0.000 1.378 231 H CB 2.186 32.031 29.762 0.138 0.000 1.428 231 H HN -0.062 nan 8.280 nan 0.000 0.500 232 P HA -0.117 nan 4.420 nan 0.000 0.215 232 P C 0.042 177.332 177.300 -0.016 0.000 1.157 232 P CA 0.932 63.972 63.100 -0.100 0.000 0.859 232 P CB -0.059 31.574 31.700 -0.112 0.000 0.786 233 H N 0.287 119.407 119.070 0.084 0.000 3.426 233 H HA 0.394 4.950 4.556 -0.000 0.000 0.218 233 H C 0.711 176.063 175.328 0.039 0.000 0.938 233 H CA -0.262 55.819 56.048 0.054 0.000 1.380 233 H CB -1.759 28.032 29.762 0.048 0.000 1.571 233 H HN 0.250 nan 8.280 nan 0.000 0.524 234 G N 0.878 109.779 108.800 0.169 0.000 2.486 234 G HA2 0.455 4.415 3.960 -0.000 0.000 0.220 234 G HA3 0.455 4.415 3.960 -0.000 0.000 0.220 234 G C -0.029 174.915 174.900 0.073 0.000 1.313 234 G CA -0.414 44.750 45.100 0.106 0.000 1.187 234 G HN 1.318 nan 8.290 nan 0.000 0.599 235 G N -0.312 108.519 108.800 0.053 0.000 3.937 235 G HA2 0.684 4.644 3.960 -0.000 0.000 0.232 235 G HA3 0.684 4.644 3.960 -0.000 0.000 0.232 235 G C 0.305 175.224 174.900 0.031 0.000 3.605 235 G CA 0.970 46.094 45.100 0.039 0.000 0.702 235 G HN 1.802 nan 8.290 nan 0.000 0.296 236 G N -0.728 108.089 108.800 0.028 0.000 2.766 236 G HA2 0.602 4.562 3.960 -0.000 0.000 0.288 236 G HA3 0.602 4.562 3.960 -0.000 0.000 0.288 236 G C 0.442 175.352 174.900 0.018 0.000 1.408 236 G CA -0.428 44.686 45.100 0.022 0.000 0.852 236 G HN -0.041 nan 8.290 nan 0.000 0.487 237 E N -0.415 119.794 120.200 0.014 0.000 2.265 237 E HA 0.039 4.389 4.350 -0.000 0.000 0.196 237 E C 1.548 178.154 176.600 0.010 0.000 0.996 237 E CA 1.342 57.748 56.400 0.011 0.000 0.832 237 E CB 0.318 30.024 29.700 0.010 0.000 0.756 237 E HN 1.035 nan 8.360 nan 0.000 0.491 238 G N 0.628 109.435 108.800 0.012 0.000 4.251 238 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.221 238 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.221 238 G C 0.058 174.964 174.900 0.011 0.000 0.836 238 G CA -0.427 44.678 45.100 0.010 0.000 1.033 238 G HN 0.157 nan 8.290 nan 0.000 0.759 239 R N -0.719 119.790 120.500 0.014 0.000 3.055 239 R HA 0.918 5.258 4.340 -0.000 0.000 0.231 239 R C 0.653 176.967 176.300 0.023 0.000 1.443 239 R CA -0.075 56.034 56.100 0.016 0.000 1.063 239 R CB 0.034 30.343 30.300 0.015 0.000 1.514 239 R HN -0.086 nan 8.270 nan 0.000 0.510 240 T N -1.508 113.061 114.554 0.025 0.000 2.980 240 T HA 0.311 4.661 4.350 -0.000 0.000 0.252 240 T C 0.875 175.595 174.700 0.033 0.000 0.962 240 T CA 0.168 62.289 62.100 0.035 0.000 0.932 240 T CB 0.361 69.253 68.868 0.040 0.000 1.188 240 T HN 0.845 nan 8.240 nan 0.000 0.500 241 G N 2.327 111.142 108.800 0.025 0.000 2.611 241 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.301 241 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.301 241 G C 0.336 175.251 174.900 0.024 0.000 1.233 241 G CA -0.026 45.087 45.100 0.022 0.000 0.993 241 G HN 0.963 nan 8.290 nan 0.000 0.553 242 A N -0.664 122.170 122.820 0.023 0.000 2.246 242 A HA 0.881 5.201 4.320 -0.000 0.000 0.291 242 A C 1.156 178.757 177.584 0.028 0.000 1.103 242 A CA 0.998 53.049 52.037 0.024 0.000 0.844 242 A CB 0.754 19.765 19.000 0.019 0.000 1.136 242 A HN 2.888 nan 8.150 nan 0.000 0.500 243 G N 0.333 109.150 108.800 0.029 0.000 2.491 243 G HA2 0.018 3.978 3.960 -0.000 0.000 0.508 243 G HA3 0.018 3.978 3.960 -0.000 0.000 0.508 243 G C -0.201 174.724 174.900 0.042 0.000 1.143 243 G CA -0.737 44.383 45.100 0.033 0.000 1.277 243 G HN 0.663 nan 8.290 nan 0.000 0.599 244 R N 0.554 121.077 120.500 0.039 0.000 3.385 244 R HA 0.196 4.536 4.340 -0.000 0.000 0.236 244 R C 0.784 177.119 176.300 0.058 0.000 1.663 244 R CA -0.078 56.049 56.100 0.045 0.000 1.444 244 R CB -0.209 30.114 30.300 0.038 0.000 1.218 244 R HN 0.393 nan 8.270 nan 0.000 0.575 245 V N 2.952 122.903 119.914 0.062 0.000 2.539 245 V HA 0.171 4.291 4.120 -0.000 0.000 0.292 245 V C -1.020 175.140 176.094 0.112 0.000 1.045 245 V CA -1.205 61.139 62.300 0.073 0.000 0.945 245 V CB 1.956 33.800 31.823 0.035 0.000 0.993 245 V HN 0.157 nan 8.190 nan 0.000 0.464 246 P HA 0.234 nan 4.420 nan 0.000 0.208 246 P C -0.300 177.139 177.300 0.230 0.000 1.131 246 P CA 0.401 63.598 63.100 0.160 0.000 0.906 246 P CB 1.375 33.144 31.700 0.115 0.000 0.764 247 V N -0.314 119.709 119.914 0.181 0.000 2.809 247 V HA 0.130 4.250 4.120 -0.000 0.000 0.290 247 V C -0.658 175.539 176.094 0.171 0.000 1.305 247 V CA -0.323 62.094 62.300 0.194 0.000 0.939 247 V CB 1.129 33.094 31.823 0.237 0.000 1.081 247 V HN 0.220 nan 8.190 nan 0.000 0.439 248 T N 6.080 120.643 114.554 0.015 0.000 3.803 248 T HA -0.099 4.251 4.350 -0.000 0.000 0.376 248 T C -1.984 172.798 174.700 0.136 0.000 0.761 248 T CA 0.541 62.666 62.100 0.042 0.000 1.962 248 T CB -1.315 67.627 68.868 0.125 0.000 1.780 248 T HN 0.714 nan 8.240 nan 0.000 0.771 249 P HA -0.168 nan 4.420 nan 0.000 0.015 249 P C 0.135 177.537 177.300 0.170 0.000 0.492 249 P CA 0.833 63.993 63.100 0.099 0.000 1.035 249 P CB -0.480 31.237 31.700 0.029 0.000 1.906 250 W N 1.775 123.075 121.300 -0.001 0.000 3.005 250 W HA 0.358 5.018 4.660 -0.000 0.000 0.374 250 W C 0.713 177.240 176.519 0.014 0.000 1.076 250 W CA 1.000 58.350 57.345 0.008 0.000 1.794 250 W CB 0.472 29.945 29.460 0.022 0.000 1.113 250 W HN 0.464 nan 8.180 nan 0.000 0.584 251 G N 3.790 112.731 108.800 0.234 0.000 2.434 251 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.224 251 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.224 251 G C 0.927 175.923 174.900 0.160 0.000 0.807 251 G CA 0.242 45.436 45.100 0.156 0.000 1.113 251 G HN 0.085 nan 8.290 nan 0.000 0.327 252 K N 0.976 121.448 120.400 0.121 0.000 2.074 252 K HA -0.054 4.266 4.320 -0.000 0.000 0.209 252 K C -0.290 176.353 176.600 0.073 0.000 1.048 252 K CA 1.814 58.154 56.287 0.088 0.000 0.926 252 K CB -1.044 31.498 32.500 0.070 0.000 0.713 252 K HN 0.577 nan 8.250 nan 0.000 0.444 253 P HA 0.060 nan 4.420 nan 0.000 0.275 253 P C 0.898 178.233 177.300 0.058 0.000 1.270 253 P CA 0.063 63.194 63.100 0.053 0.000 0.791 253 P CB 0.262 31.989 31.700 0.044 0.000 1.089 254 T N -0.207 114.375 114.554 0.046 0.000 2.469 254 T HA -0.262 4.088 4.350 -0.000 0.000 0.254 254 T C 0.824 175.554 174.700 0.050 0.000 1.214 254 T CA 2.070 64.197 62.100 0.044 0.000 1.202 254 T CB -0.721 68.167 68.868 0.033 0.000 0.864 254 T HN 0.419 nan 8.240 nan 0.000 0.408 255 K N -0.079 120.345 120.400 0.040 0.000 3.495 255 K HA -0.141 4.179 4.320 -0.000 0.000 0.315 255 K C 0.743 177.359 176.600 0.026 0.000 1.301 255 K CA 1.072 57.379 56.287 0.033 0.000 0.985 255 K CB -1.910 30.617 32.500 0.044 0.000 1.244 255 K HN 0.951 nan 8.250 nan 0.000 0.433 256 G N -1.234 107.584 108.800 0.028 0.000 2.633 256 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.263 256 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.263 256 G C 0.283 175.198 174.900 0.025 0.000 1.310 256 G CA 0.268 45.381 45.100 0.022 0.000 0.914 256 G HN 0.529 nan 8.290 nan 0.000 0.569 257 L N -2.612 118.620 121.223 0.016 0.000 2.225 257 L HA 0.324 4.664 4.340 -0.000 0.000 0.274 257 L C -0.288 176.586 176.870 0.006 0.000 0.571 257 L CA -0.682 54.167 54.840 0.014 0.000 1.210 257 L CB -0.045 42.032 42.059 0.030 0.000 1.661 257 L HN 0.657 nan 8.230 nan 0.000 0.348 258 K N 1.543 121.949 120.400 0.009 0.000 2.524 258 K HA 0.328 4.648 4.320 -0.000 0.000 0.279 258 K C -0.702 175.898 176.600 -0.000 0.000 0.993 258 K CA 0.733 57.022 56.287 0.004 0.000 1.030 258 K CB 0.377 32.882 32.500 0.009 0.000 0.891 258 K HN 0.620 nan 8.250 nan 0.000 0.488 259 T N 0.780 115.331 114.554 -0.005 0.000 2.646 259 T HA 0.302 4.652 4.350 -0.000 0.000 0.297 259 T C 0.184 174.877 174.700 -0.012 0.000 1.363 259 T CA -0.992 61.102 62.100 -0.010 0.000 1.056 259 T CB 1.159 70.019 68.868 -0.014 0.000 1.779 259 T HN 0.600 nan 8.240 nan 0.000 0.459 260 R N 0.477 120.968 120.500 -0.016 0.000 3.950 260 R HA -0.194 4.146 4.340 -0.000 0.000 0.351 260 R C 0.347 176.639 176.300 -0.013 0.000 0.245 260 R CA 2.064 58.154 56.100 -0.016 0.000 1.155 260 R CB -1.420 28.872 30.300 -0.014 0.000 0.980 260 R HN 1.011 nan 8.270 nan 0.000 0.569 261 R N 0.273 120.767 120.500 -0.009 0.000 3.683 261 R HA -0.147 4.193 4.340 -0.000 0.000 0.557 261 R C -0.940 175.358 176.300 -0.004 0.000 0.304 261 R CA 1.975 58.072 56.100 -0.005 0.000 1.724 261 R CB -0.330 29.969 30.300 -0.002 0.000 1.069 261 R HN 0.528 nan 8.270 nan 0.000 0.564 262 K N 2.745 123.145 120.400 0.000 0.000 2.218 262 K HA 0.375 4.695 4.320 -0.000 0.000 0.276 262 K C 0.334 176.938 176.600 0.007 0.000 1.022 262 K CA 0.057 56.345 56.287 0.002 0.000 0.946 262 K CB 0.943 33.448 32.500 0.008 0.000 1.000 262 K HN 0.668 nan 8.250 nan 0.000 0.468 263 R N 1.542 122.046 120.500 0.005 0.000 3.853 263 R HA -0.259 4.081 4.340 -0.000 0.000 0.500 263 R C -1.136 175.166 176.300 0.003 0.000 0.241 263 R CA 1.064 57.172 56.100 0.013 0.000 1.562 263 R CB -0.258 30.060 30.300 0.030 0.000 1.072 263 R HN 0.907 nan 8.270 nan 0.000 0.532 264 K N -0.921 119.481 120.400 0.003 0.000 3.077 264 K HA -0.221 4.099 4.320 -0.000 0.000 0.264 264 K C -0.049 176.538 176.600 -0.021 0.000 1.008 264 K CA 1.481 57.762 56.287 -0.009 0.000 0.740 264 K CB -1.532 30.964 32.500 -0.006 0.000 1.273 264 K HN 0.796 nan 8.250 nan 0.000 0.477 265 T N -5.056 109.485 114.554 -0.022 0.000 3.326 265 T HA 0.213 4.563 4.350 -0.000 0.000 0.302 265 T C 0.396 175.077 174.700 -0.031 0.000 0.908 265 T CA 0.119 62.202 62.100 -0.028 0.000 0.933 265 T CB 1.044 69.898 68.868 -0.023 0.000 1.194 265 T HN 0.097 nan 8.240 nan 0.000 0.585 266 S N 0.791 116.475 115.700 -0.027 0.000 2.923 266 S HA 0.169 4.639 4.470 -0.000 0.000 0.193 266 S C -1.360 173.237 174.600 -0.006 0.000 0.775 266 S CA -0.189 57.998 58.200 -0.022 0.000 1.205 266 S CB 0.065 63.254 63.200 -0.018 0.000 1.330 266 S HN 0.291 nan 8.310 nan 0.000 0.555 267 D N 1.530 121.924 120.400 -0.011 0.000 2.938 267 D HA 0.379 5.019 4.640 -0.000 0.000 0.369 267 D C 0.532 176.828 176.300 -0.007 0.000 1.301 267 D CA -0.220 53.786 54.000 0.010 0.000 0.805 267 D CB 0.301 41.114 40.800 0.022 0.000 1.161 267 D HN 0.208 nan 8.370 nan 0.000 0.474 268 R N -0.363 120.100 120.500 -0.062 0.000 3.038 268 R HA 0.399 4.739 4.340 -0.000 0.000 0.263 268 R C 0.092 176.369 176.300 -0.038 0.000 1.208 268 R CA -0.084 55.913 56.100 -0.172 0.000 1.116 268 R CB -0.071 29.959 30.300 -0.450 0.000 1.045 268 R HN 0.091 nan 8.270 nan 0.000 0.549 269 F N 0.265 120.215 119.950 0.000 0.000 2.259 269 F HA -0.134 4.393 4.527 -0.000 0.000 0.309 269 F C 0.676 176.476 175.800 -0.000 0.000 1.079 269 F CA 0.319 58.319 58.000 -0.000 0.000 1.099 269 F CB -0.818 38.181 39.000 -0.002 0.000 1.521 269 F HN 0.470 nan 8.300 nan 0.000 0.783 270 I N -1.259 119.400 120.570 0.147 0.000 4.442 270 I HA 0.270 4.440 4.170 -0.000 0.000 0.331 270 I C 0.273 176.433 176.117 0.072 0.000 1.364 270 I CA -0.048 61.306 61.300 0.089 0.000 1.207 270 I CB -0.723 37.306 38.000 0.049 0.000 1.298 270 I HN -0.039 nan 8.210 nan 0.000 0.463 271 V N 3.715 123.682 119.914 0.089 0.000 2.720 271 V HA 0.083 4.203 4.120 -0.000 0.000 0.307 271 V C 1.077 177.201 176.094 0.050 0.000 1.071 271 V CA 1.052 63.392 62.300 0.067 0.000 1.199 271 V CB 0.206 32.077 31.823 0.080 0.000 0.900 271 V HN 0.674 nan 8.190 nan 0.000 0.494 272 T N 4.377 118.952 114.554 0.036 0.000 2.874 272 T HA 0.600 4.950 4.350 -0.000 0.000 0.321 272 T C -0.072 174.641 174.700 0.022 0.000 1.075 272 T CA -0.576 61.540 62.100 0.026 0.000 0.966 272 T CB 0.667 69.547 68.868 0.021 0.000 1.001 272 T HN 0.918 nan 8.240 nan 0.000 0.476 273 R N 0.000 120.512 120.500 0.019 0.000 2.786 273 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 273 R CA 0.000 56.109 56.100 0.016 0.000 0.921 273 R CB 0.000 30.307 30.300 0.012 0.000 0.687 273 R HN 0.000 nan 8.270 nan 0.000 0.535