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 3jtl_1_U DATA FIRST_RESID 4 DATA SEQUENCE KRAALIQNLR DSYTETSSFA VIEEWAAGTL QEIEGIAKAA AEAHGVIRNS DATA SEQUENCE TYGRAQAEKS PEQLLGVLQR YQDLCHNVYC QAETIRTVIA IRIPEHKEED DATA SEQUENCE NLGVAVQHAV LKIIDELEIK TLGSGEKSGS GGAPTPIGMY ALREYLSARS DATA SEQUENCE TVEDKLLGXX XXXXXXXXGG SQSPSLLLEL RQIDADFMLK VELATTHLST DATA SEQUENCE MVRAVINAYL LNWKKLIQPR THLDVLYR 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 0.000 176.603 176.600 0.006 0.000 0.988 4 K CA 0.000 56.289 56.287 0.004 0.000 0.838 4 K CB 0.000 32.502 32.500 0.004 0.000 1.064 5 R N 1.573 122.075 120.500 0.005 0.000 2.080 5 R HA 0.126 4.465 4.340 -0.001 0.000 0.222 5 R C 1.673 177.977 176.300 0.007 0.000 1.107 5 R CA 1.426 57.530 56.100 0.006 0.000 0.980 5 R CB -0.205 30.097 30.300 0.005 0.000 0.879 5 R HN 0.675 nan 8.270 nan 0.000 0.439 6 A N 1.308 124.131 122.820 0.004 0.000 1.933 6 A HA -0.121 4.199 4.320 -0.001 0.000 0.218 6 A C 2.314 179.903 177.584 0.009 0.000 1.175 6 A CA 1.734 53.774 52.037 0.004 0.000 0.628 6 A CB -0.606 18.393 19.000 -0.001 0.000 0.814 6 A HN 0.394 nan 8.150 nan 0.000 0.444 7 A N -0.475 122.350 122.820 0.009 0.000 1.930 7 A HA 0.036 4.356 4.320 -0.001 0.000 0.217 7 A C 2.154 179.748 177.584 0.016 0.000 1.175 7 A CA 1.325 53.369 52.037 0.011 0.000 0.627 7 A CB -0.486 18.520 19.000 0.009 0.000 0.815 7 A HN 0.467 nan 8.150 nan 0.000 0.443 8 L N -0.474 120.758 121.223 0.016 0.000 1.994 8 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 8 L C 2.509 179.394 176.870 0.025 0.000 1.071 8 L CA 1.441 56.293 54.840 0.020 0.000 0.745 8 L CB -0.478 41.591 42.059 0.017 0.000 0.892 8 L HN 0.378 nan 8.230 nan 0.000 0.431 9 I N -0.600 119.984 120.570 0.023 0.000 2.151 9 I HA -0.358 3.811 4.170 -0.001 0.000 0.243 9 I C 2.666 178.802 176.117 0.033 0.000 1.080 9 I CA 1.312 62.628 61.300 0.027 0.000 1.339 9 I CB -0.284 37.730 38.000 0.022 0.000 1.039 9 I HN 0.361 nan 8.210 nan 0.000 0.409 10 Q N 1.287 121.103 119.800 0.028 0.000 2.084 10 Q HA -0.195 4.145 4.340 -0.001 0.000 0.202 10 Q C 1.882 177.903 176.000 0.035 0.000 0.978 10 Q CA 1.779 57.599 55.803 0.029 0.000 0.844 10 Q CB -0.200 28.550 28.738 0.021 0.000 0.898 10 Q HN 0.407 nan 8.270 nan 0.000 0.426 11 N N -0.234 118.486 118.700 0.034 0.000 2.166 11 N HA -0.129 4.610 4.740 -0.001 0.000 0.186 11 N C 1.644 177.190 175.510 0.061 0.000 1.019 11 N CA 0.973 54.046 53.050 0.039 0.000 0.856 11 N CB -0.334 38.173 38.487 0.034 0.000 0.993 11 N HN 0.278 nan 8.380 nan 0.000 0.426 12 L N 0.877 122.140 121.223 0.066 0.000 2.012 12 L HA -0.150 4.190 4.340 -0.001 0.000 0.210 12 L C 2.284 179.227 176.870 0.123 0.000 1.073 12 L CA 1.339 56.235 54.840 0.094 0.000 0.748 12 L CB -0.099 41.997 42.059 0.062 0.000 0.891 12 L HN 0.202 nan 8.230 nan 0.000 0.431 13 R N -0.786 119.767 120.500 0.088 0.000 2.161 13 R HA -0.070 4.270 4.340 -0.001 0.000 0.213 13 R C 1.623 177.975 176.300 0.088 0.000 1.055 13 R CA 0.787 56.943 56.100 0.094 0.000 0.996 13 R CB -0.235 30.105 30.300 0.067 0.000 0.901 13 R HN 0.373 nan 8.270 nan 0.000 0.456 14 D N 0.703 121.141 120.400 0.063 0.000 2.144 14 D HA -0.101 4.538 4.640 -0.001 0.000 0.200 14 D C 1.873 178.183 176.300 0.018 0.000 0.978 14 D CA 1.644 55.666 54.000 0.036 0.000 0.833 14 D CB -0.038 40.776 40.800 0.024 0.000 0.961 14 D HN 0.189 nan 8.370 nan 0.000 0.470 15 S N -1.256 114.466 115.700 0.035 0.000 2.496 15 S HA -0.068 4.402 4.470 -0.001 0.000 0.224 15 S C 0.389 174.875 174.600 -0.191 0.000 0.996 15 S CA 0.065 58.235 58.200 -0.051 0.000 0.927 15 S CB -0.163 63.042 63.200 0.009 0.000 0.774 15 S HN 0.170 nan 8.310 nan 0.000 0.524 16 Y N 2.625 122.930 120.300 0.008 0.000 2.609 16 Y HA 0.391 4.940 4.550 -0.001 0.000 0.350 16 Y C 0.618 176.528 175.900 0.017 0.000 1.050 16 Y CA -0.860 57.245 58.100 0.007 0.000 1.290 16 Y CB 0.908 39.372 38.460 0.007 0.000 1.094 16 Y HN 0.264 nan 8.280 nan 0.000 0.583 17 T N -3.166 111.441 114.554 0.088 0.000 2.852 17 T HA 0.160 4.509 4.350 -0.001 0.000 0.281 17 T C 1.141 175.896 174.700 0.093 0.000 0.993 17 T CA -0.555 61.592 62.100 0.078 0.000 0.933 17 T CB 1.358 70.246 68.868 0.035 0.000 1.187 17 T HN 0.456 nan 8.240 nan 0.000 0.559 18 E N 0.070 120.326 120.200 0.093 0.000 2.268 18 E HA -0.098 4.251 4.350 -0.001 0.000 0.195 18 E C 1.829 178.476 176.600 0.078 0.000 0.995 18 E CA 1.347 57.816 56.400 0.115 0.000 0.836 18 E CB -0.608 29.158 29.700 0.110 0.000 0.763 18 E HN 0.843 nan 8.360 nan 0.000 0.491 19 T N -0.682 113.895 114.554 0.037 0.000 3.023 19 T HA -0.005 4.345 4.350 -0.001 0.000 0.266 19 T C 2.054 176.769 174.700 0.024 0.000 1.093 19 T CA 0.850 62.977 62.100 0.046 0.000 1.129 19 T CB -0.028 68.849 68.868 0.015 0.000 0.899 19 T HN 0.001 nan 8.240 nan 0.000 0.491 20 S N 2.409 118.109 115.700 0.000 0.000 2.368 20 S HA -0.129 4.341 4.470 -0.001 0.000 0.225 20 S C 2.523 177.079 174.600 -0.073 0.000 1.030 20 S CA 1.517 59.694 58.200 -0.040 0.000 0.999 20 S CB -0.416 62.776 63.200 -0.015 0.000 0.844 20 S HN 0.786 nan 8.310 nan 0.000 0.459 21 S N 0.880 116.557 115.700 -0.037 0.000 2.425 21 S HA 0.090 4.559 4.470 -0.001 0.000 0.225 21 S C 1.590 175.990 174.600 -0.333 0.000 1.024 21 S CA 0.184 58.281 58.200 -0.173 0.000 0.951 21 S CB -0.608 62.577 63.200 -0.026 0.000 0.796 21 S HN 0.414 nan 8.310 nan 0.000 0.498 22 F N 3.373 123.159 119.950 -0.274 0.000 2.146 22 F HA 0.173 4.699 4.527 -0.001 0.000 0.298 22 F C 2.490 178.111 175.800 -0.298 0.000 1.096 22 F CA 0.394 58.217 58.000 -0.294 0.000 1.275 22 F CB -0.988 37.894 39.000 -0.196 0.000 1.008 22 F HN 0.261 nan 8.300 nan 0.000 0.480 23 A N 0.044 122.679 122.820 -0.309 0.000 1.892 23 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 23 A C 2.352 179.665 177.584 -0.453 0.000 1.188 23 A CA 2.443 54.269 52.037 -0.351 0.000 0.631 23 A CB -1.477 17.403 19.000 -0.199 0.000 0.822 23 A HN 0.268 nan 8.150 nan 0.000 0.447 24 V N 0.434 120.044 119.914 -0.506 0.000 2.343 24 V HA -0.246 3.874 4.120 -0.001 0.000 0.247 24 V C 2.407 177.962 176.094 -0.899 0.000 1.051 24 V CA 1.778 63.654 62.300 -0.706 0.000 1.036 24 V CB -0.650 30.680 31.823 -0.821 0.000 0.654 24 V HN 0.538 nan 8.190 nan 0.000 0.451 25 I N 0.033 120.105 120.570 -0.830 0.000 2.394 25 I HA -0.165 4.005 4.170 -0.001 0.000 0.251 25 I C 2.495 178.353 176.117 -0.432 0.000 1.136 25 I CA 1.448 62.369 61.300 -0.632 0.000 1.425 25 I CB -0.999 36.665 38.000 -0.561 0.000 1.079 25 I HN 0.498 nan 8.210 nan 0.000 0.425 26 E N 0.493 120.338 120.200 -0.591 0.000 2.106 26 E HA -0.259 4.091 4.350 -0.001 0.000 0.192 26 E C 1.980 178.454 176.600 -0.209 0.000 0.984 26 E CA 1.060 57.205 56.400 -0.425 0.000 0.806 26 E CB -0.013 29.381 29.700 -0.510 0.000 0.750 26 E HN 0.346 nan 8.360 nan 0.000 0.458 27 E N 0.591 120.669 120.200 -0.203 0.000 2.072 27 E HA -0.181 4.168 4.350 -0.001 0.000 0.191 27 E C 1.562 178.234 176.600 0.120 0.000 0.985 27 E CA 1.172 57.540 56.400 -0.054 0.000 0.801 27 E CB -0.266 29.394 29.700 -0.067 0.000 0.750 27 E HN 0.248 nan 8.360 nan 0.000 0.452 28 W N 0.758 121.974 121.300 -0.140 0.000 2.338 28 W HA 0.032 4.691 4.660 -0.001 0.000 0.304 28 W C 2.474 178.942 176.519 -0.085 0.000 1.212 28 W CA 1.375 58.656 57.345 -0.107 0.000 1.264 28 W CB -1.300 28.092 29.460 -0.113 0.000 1.142 28 W HN 0.274 nan 8.180 nan 0.000 0.512 29 A N -0.448 122.445 122.820 0.122 0.000 1.968 29 A HA 0.158 4.477 4.320 -0.001 0.000 0.217 29 A C 2.082 179.683 177.584 0.029 0.000 1.169 29 A CA 2.288 54.359 52.037 0.057 0.000 0.638 29 A CB -0.778 18.234 19.000 0.021 0.000 0.812 29 A HN 0.118 nan 8.150 nan 0.000 0.446 30 A N -0.931 121.899 122.820 0.016 0.000 2.054 30 A HA 0.441 4.760 4.320 -0.001 0.000 0.221 30 A C 2.336 179.926 177.584 0.011 0.000 1.587 30 A CA 1.134 53.174 52.037 0.004 0.000 0.664 30 A CB -1.355 17.637 19.000 -0.014 0.000 1.248 30 A HN 0.596 nan 8.150 nan 0.000 0.527 31 G N -0.845 107.964 108.800 0.014 0.000 2.433 31 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.216 31 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.216 31 G C 1.532 176.441 174.900 0.016 0.000 1.186 31 G CA 1.857 46.966 45.100 0.014 0.000 0.779 31 G HN 0.434 nan 8.290 nan 0.000 0.543 32 T N 1.319 115.894 114.554 0.035 0.000 2.777 32 T HA -0.006 4.343 4.350 -0.001 0.000 0.266 32 T C 2.425 177.094 174.700 -0.052 0.000 1.040 32 T CA 0.799 62.890 62.100 -0.015 0.000 1.141 32 T CB -0.203 68.630 68.868 -0.058 0.000 0.868 32 T HN 0.103 nan 8.240 nan 0.000 0.444 33 L N 0.593 121.794 121.223 -0.037 0.000 2.201 33 L HA -0.083 4.256 4.340 -0.001 0.000 0.212 33 L C 2.839 179.695 176.870 -0.023 0.000 1.105 33 L CA 1.157 55.973 54.840 -0.042 0.000 0.775 33 L CB -0.363 41.682 42.059 -0.022 0.000 0.913 33 L HN 0.308 nan 8.230 nan 0.000 0.440 34 Q N -0.262 119.531 119.800 -0.012 0.000 2.062 34 Q HA -0.233 4.107 4.340 -0.001 0.000 0.196 34 Q C 2.076 178.073 176.000 -0.004 0.000 0.967 34 Q CA 1.292 57.091 55.803 -0.005 0.000 0.832 34 Q CB 0.187 28.925 28.738 -0.001 0.000 0.899 34 Q HN 0.282 nan 8.270 nan 0.000 0.442 35 E N 0.768 120.965 120.200 -0.006 0.000 2.110 35 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 35 E C 1.619 178.222 176.600 0.005 0.000 0.988 35 E CA 1.298 57.697 56.400 -0.001 0.000 0.804 35 E CB -0.286 29.411 29.700 -0.004 0.000 0.745 35 E HN 0.448 nan 8.360 nan 0.000 0.458 36 I N 0.524 121.089 120.570 -0.008 0.000 2.179 36 I HA -0.232 3.938 4.170 -0.001 0.000 0.242 36 I C 2.630 178.754 176.117 0.013 0.000 1.088 36 I CA 1.645 62.950 61.300 0.008 0.000 1.357 36 I CB -0.343 37.645 38.000 -0.019 0.000 1.051 36 I HN 0.259 nan 8.210 nan 0.000 0.409 37 E N 0.912 121.111 120.200 -0.001 0.000 2.110 37 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 37 E C 2.251 178.853 176.600 0.002 0.000 0.988 37 E CA 1.304 57.703 56.400 -0.002 0.000 0.804 37 E CB -0.188 29.509 29.700 -0.005 0.000 0.745 37 E HN 0.544 nan 8.360 nan 0.000 0.458 38 G N 1.159 109.963 108.800 0.007 0.000 2.418 38 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.217 38 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.217 38 G C 1.575 176.484 174.900 0.014 0.000 1.158 38 G CA 0.738 45.844 45.100 0.009 0.000 0.771 38 G HN 0.236 nan 8.290 nan 0.000 0.545 39 I N 1.363 121.948 120.570 0.026 0.000 2.286 39 I HA -0.165 4.004 4.170 -0.001 0.000 0.248 39 I C 3.254 179.375 176.117 0.006 0.000 1.115 39 I CA 0.890 62.211 61.300 0.036 0.000 1.392 39 I CB -0.130 37.926 38.000 0.093 0.000 1.065 39 I HN 0.243 nan 8.210 nan 0.000 0.418 40 A N 0.839 123.656 122.820 -0.004 0.000 1.902 40 A HA -0.230 4.089 4.320 -0.001 0.000 0.217 40 A C 2.283 179.852 177.584 -0.025 0.000 1.181 40 A CA 1.734 53.754 52.037 -0.029 0.000 0.623 40 A CB -0.380 18.604 19.000 -0.027 0.000 0.818 40 A HN 0.332 nan 8.150 nan 0.000 0.443 41 K N -0.320 120.074 120.400 -0.010 0.000 2.116 41 K HA 0.133 4.453 4.320 -0.001 0.000 0.203 41 K C 2.285 178.886 176.600 0.001 0.000 1.052 41 K CA 0.902 57.187 56.287 -0.005 0.000 0.952 41 K CB -0.287 32.213 32.500 0.000 0.000 0.729 41 K HN 0.402 nan 8.250 nan 0.000 0.446 42 A N 1.610 124.432 122.820 0.003 0.000 1.908 42 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 42 A C 2.385 179.972 177.584 0.006 0.000 1.181 42 A CA 2.016 54.057 52.037 0.008 0.000 0.627 42 A CB -0.819 18.188 19.000 0.011 0.000 0.818 42 A HN 0.324 nan 8.150 nan 0.000 0.445 43 A N -0.462 122.352 122.820 -0.009 0.000 1.930 43 A HA 0.247 4.567 4.320 -0.001 0.000 0.217 43 A C 2.442 180.029 177.584 0.004 0.000 1.175 43 A CA 1.837 53.864 52.037 -0.018 0.000 0.627 43 A CB -0.829 18.133 19.000 -0.064 0.000 0.815 43 A HN 1.018 nan 8.150 nan 0.000 0.443 44 A N -0.715 122.103 122.820 -0.005 0.000 1.968 44 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 44 A C 2.029 179.652 177.584 0.065 0.000 1.169 44 A CA 1.488 53.535 52.037 0.015 0.000 0.638 44 A CB -0.382 18.611 19.000 -0.011 0.000 0.812 44 A HN 0.563 nan 8.150 nan 0.000 0.446 45 E N -0.021 120.205 120.200 0.042 0.000 2.072 45 E HA -0.119 4.230 4.350 -0.001 0.000 0.191 45 E C 2.206 178.838 176.600 0.052 0.000 0.985 45 E CA 0.972 57.397 56.400 0.042 0.000 0.801 45 E CB -0.164 29.551 29.700 0.026 0.000 0.750 45 E HN 0.525 nan 8.360 nan 0.000 0.452 46 A N 0.733 123.585 122.820 0.054 0.000 1.969 46 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 46 A C 2.049 179.680 177.584 0.080 0.000 1.169 46 A CA 1.397 53.467 52.037 0.054 0.000 0.635 46 A CB -0.799 18.225 19.000 0.040 0.000 0.810 46 A HN 0.409 nan 8.150 nan 0.000 0.445 47 H N -0.272 118.798 119.070 0.000 0.000 2.387 47 H HA -0.116 4.439 4.556 -0.001 0.000 0.299 47 H C 2.256 177.588 175.328 0.007 0.000 1.090 47 H CA 1.574 57.623 56.048 0.000 0.000 1.332 47 H CB -0.196 29.557 29.762 -0.014 0.000 1.386 47 H HN 0.450 nan 8.280 nan 0.000 0.516 48 G N 0.367 109.196 108.800 0.048 0.000 2.421 48 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.216 48 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.216 48 G C 1.939 176.823 174.900 -0.026 0.000 1.171 48 G CA 0.944 46.045 45.100 0.002 0.000 0.775 48 G HN 0.322 nan 8.290 nan 0.000 0.543 49 V N 1.207 121.121 119.914 -0.000 0.000 2.252 49 V HA -0.234 3.886 4.120 -0.001 0.000 0.249 49 V C 2.815 178.915 176.094 0.009 0.000 1.056 49 V CA 1.987 64.294 62.300 0.011 0.000 1.022 49 V CB -0.376 31.464 31.823 0.027 0.000 0.641 49 V HN 0.418 nan 8.190 nan 0.000 0.445 50 I N -0.673 119.889 120.570 -0.012 0.000 2.439 50 I HA -0.188 3.982 4.170 -0.001 0.000 0.251 50 I C 2.672 178.737 176.117 -0.088 0.000 1.139 50 I CA 1.354 62.654 61.300 -0.001 0.000 1.438 50 I CB -0.444 37.541 38.000 -0.025 0.000 1.085 50 I HN 0.224 nan 8.210 nan 0.000 0.427 51 R N 1.276 121.664 120.500 -0.186 0.000 2.127 51 R HA -0.186 4.153 4.340 -0.001 0.000 0.238 51 R C 1.685 177.942 176.300 -0.072 0.000 1.134 51 R CA 1.769 57.765 56.100 -0.173 0.000 0.975 51 R CB -0.131 30.046 30.300 -0.206 0.000 0.865 51 R HN 0.342 nan 8.270 nan 0.000 0.447 52 N N 0.061 118.740 118.700 -0.034 0.000 2.416 52 N HA -0.013 4.726 4.740 -0.001 0.000 0.177 52 N C -0.147 175.381 175.510 0.031 0.000 1.036 52 N CA 0.555 53.604 53.050 -0.001 0.000 0.901 52 N CB 0.249 38.738 38.487 0.004 0.000 0.976 52 N HN 0.032 nan 8.380 nan 0.000 0.444 53 S N 0.244 115.987 115.700 0.072 0.000 2.548 53 S HA 0.240 4.710 4.470 -0.001 0.000 0.277 53 S C 0.255 174.963 174.600 0.179 0.000 1.315 53 S CA -0.300 57.986 58.200 0.145 0.000 1.050 53 S CB 1.097 64.461 63.200 0.273 0.000 0.918 53 S HN 0.081 nan 8.310 nan 0.000 0.497 54 T N 3.369 118.013 114.554 0.151 0.000 2.845 54 T HA 0.366 4.715 4.350 -0.001 0.000 0.288 54 T C -0.844 174.002 174.700 0.243 0.000 0.980 54 T CA -0.112 62.083 62.100 0.158 0.000 1.071 54 T CB 0.156 69.072 68.868 0.080 0.000 0.941 54 T HN 0.401 nan 8.240 nan 0.000 0.487 55 Y N 1.146 121.445 120.300 -0.002 0.000 2.387 55 Y HA 0.645 5.194 4.550 -0.001 0.000 0.336 55 Y C 0.728 176.629 175.900 0.000 0.000 1.067 55 Y CA -0.672 57.429 58.100 0.001 0.000 1.114 55 Y CB 1.805 40.267 38.460 0.004 0.000 1.208 55 Y HN 0.854 nan 8.280 nan 0.000 0.458 56 G N 1.971 110.798 108.800 0.045 0.000 2.733 56 G HA2 0.316 4.276 3.960 -0.001 0.000 0.288 56 G HA3 0.316 4.276 3.960 -0.001 0.000 0.288 56 G C 0.218 175.118 174.900 -0.001 0.000 1.373 56 G CA -0.888 44.228 45.100 0.027 0.000 0.895 56 G HN 0.600 nan 8.290 nan 0.000 0.479 57 R N -0.468 120.035 120.500 0.004 0.000 2.154 57 R HA -0.228 4.111 4.340 -0.001 0.000 0.248 57 R C 2.832 179.114 176.300 -0.030 0.000 1.155 57 R CA 1.731 57.828 56.100 -0.005 0.000 0.979 57 R CB -0.404 29.894 30.300 -0.003 0.000 0.869 57 R HN 0.585 nan 8.270 nan 0.000 0.452 58 A N 0.861 123.654 122.820 -0.045 0.000 1.915 58 A HA -0.306 4.013 4.320 -0.001 0.000 0.220 58 A C 2.002 179.528 177.584 -0.096 0.000 1.198 58 A CA 1.884 53.882 52.037 -0.066 0.000 0.647 58 A CB -0.486 18.470 19.000 -0.074 0.000 0.825 58 A HN 0.291 nan 8.150 nan 0.000 0.456 59 Q N -1.024 118.685 119.800 -0.151 0.000 2.297 59 Q HA 0.222 4.561 4.340 -0.001 0.000 0.204 59 Q C 1.972 177.914 176.000 -0.096 0.000 0.962 59 Q CA 1.177 56.845 55.803 -0.225 0.000 0.879 59 Q CB -0.446 27.953 28.738 -0.565 0.000 0.947 59 Q HN 0.679 nan 8.270 nan 0.000 0.462 60 A N 0.027 122.822 122.820 -0.041 0.000 2.238 60 A HA -0.025 4.294 4.320 -0.001 0.000 0.208 60 A C 1.184 178.752 177.584 -0.026 0.000 1.177 60 A CA 0.428 52.457 52.037 -0.013 0.000 0.804 60 A CB 0.008 19.010 19.000 0.003 0.000 0.823 60 A HN 0.265 nan 8.150 nan 0.000 0.482 61 E N -0.637 119.541 120.200 -0.036 0.000 2.474 61 E HA 0.107 4.456 4.350 -0.001 0.000 0.195 61 E C -0.238 176.344 176.600 -0.031 0.000 1.039 61 E CA 0.080 56.461 56.400 -0.031 0.000 0.881 61 E CB 0.397 30.078 29.700 -0.030 0.000 0.970 61 E HN 0.076 nan 8.360 nan 0.000 0.486 62 K N 0.621 121.000 120.400 -0.035 0.000 2.565 62 K HA 0.284 4.603 4.320 -0.001 0.000 0.251 62 K C -1.362 175.230 176.600 -0.014 0.000 0.956 62 K CA -0.405 55.866 56.287 -0.026 0.000 0.809 62 K CB 2.102 34.582 32.500 -0.034 0.000 1.267 62 K HN -0.186 nan 8.250 nan 0.000 0.438 63 S N 4.304 120.005 115.700 0.002 0.000 2.474 63 S HA 0.324 4.794 4.470 -0.001 0.000 0.276 63 S C -2.384 172.254 174.600 0.063 0.000 1.227 63 S CA -1.020 57.200 58.200 0.034 0.000 1.050 63 S CB 0.581 63.799 63.200 0.030 0.000 0.939 63 S HN 0.249 nan 8.310 nan 0.000 0.490 64 P HA 0.171 nan 4.420 nan 0.000 0.269 64 P C 0.266 177.609 177.300 0.071 0.000 1.252 64 P CA -0.061 63.088 63.100 0.081 0.000 0.780 64 P CB 0.453 32.224 31.700 0.119 0.000 0.829 65 E N 2.056 122.282 120.200 0.043 0.000 2.347 65 E HA -0.187 4.162 4.350 -0.001 0.000 0.196 65 E C 1.640 178.257 176.600 0.028 0.000 1.008 65 E CA 0.637 57.058 56.400 0.036 0.000 0.852 65 E CB 0.084 29.798 29.700 0.024 0.000 0.783 65 E HN 0.477 nan 8.360 nan 0.000 0.505 66 Q N -0.136 119.680 119.800 0.026 0.000 2.079 66 Q HA -0.142 4.198 4.340 -0.001 0.000 0.200 66 Q C 2.007 178.009 176.000 0.004 0.000 0.974 66 Q CA 0.975 56.789 55.803 0.018 0.000 0.840 66 Q CB 0.152 28.904 28.738 0.023 0.000 0.898 66 Q HN 0.358 nan 8.270 nan 0.000 0.430 67 L N 0.072 121.292 121.223 -0.006 0.000 2.044 67 L HA -0.159 4.180 4.340 -0.001 0.000 0.205 67 L C 2.439 179.238 176.870 -0.119 0.000 1.075 67 L CA 0.708 55.497 54.840 -0.085 0.000 0.747 67 L CB -0.657 41.312 42.059 -0.150 0.000 0.903 67 L HN 0.276 nan 8.230 nan 0.000 0.435 68 L N 0.381 121.578 121.223 -0.044 0.000 2.089 68 L HA -0.198 4.141 4.340 -0.001 0.000 0.213 68 L C 2.616 179.489 176.870 0.006 0.000 1.079 68 L CA 1.618 56.459 54.840 0.003 0.000 0.758 68 L CB -0.888 41.206 42.059 0.059 0.000 0.891 68 L HN 0.310 nan 8.230 nan 0.000 0.433 69 G N -1.077 107.728 108.800 0.007 0.000 2.434 69 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.214 69 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.214 69 G C 1.565 176.477 174.900 0.020 0.000 1.202 69 G CA 0.838 45.949 45.100 0.017 0.000 0.788 69 G HN 0.184 nan 8.290 nan 0.000 0.539 70 V N 1.132 121.049 119.914 0.005 0.000 2.252 70 V HA -0.200 3.920 4.120 -0.001 0.000 0.249 70 V C 2.972 179.089 176.094 0.038 0.000 1.056 70 V CA 1.823 64.130 62.300 0.012 0.000 1.022 70 V CB -0.606 31.209 31.823 -0.014 0.000 0.641 70 V HN 0.338 nan 8.190 nan 0.000 0.445 71 L N -0.527 120.700 121.223 0.006 0.000 2.042 71 L HA -0.258 4.081 4.340 -0.001 0.000 0.210 71 L C 2.650 179.590 176.870 0.117 0.000 1.076 71 L CA 1.944 56.816 54.840 0.054 0.000 0.749 71 L CB -0.554 41.488 42.059 -0.028 0.000 0.893 71 L HN 0.372 nan 8.230 nan 0.000 0.432 72 Q N 0.240 120.085 119.800 0.076 0.000 2.119 72 Q HA -0.214 4.126 4.340 -0.001 0.000 0.201 72 Q C 2.239 178.286 176.000 0.078 0.000 0.972 72 Q CA 1.468 57.316 55.803 0.075 0.000 0.847 72 Q CB -0.112 28.659 28.738 0.054 0.000 0.903 72 Q HN 0.229 nan 8.270 nan 0.000 0.433 73 R N -1.283 119.265 120.500 0.080 0.000 2.096 73 R HA -0.196 4.143 4.340 -0.001 0.000 0.235 73 R C 2.022 178.379 176.300 0.095 0.000 1.127 73 R CA 1.545 57.690 56.100 0.075 0.000 0.968 73 R CB -0.392 29.949 30.300 0.068 0.000 0.861 73 R HN 0.439 nan 8.270 nan 0.000 0.440 74 Y N 1.018 121.322 120.300 0.006 0.000 2.220 74 Y HA -0.187 4.363 4.550 -0.001 0.000 0.291 74 Y C 2.365 178.271 175.900 0.010 0.000 1.129 74 Y CA 1.952 60.052 58.100 0.000 0.000 1.161 74 Y CB -0.356 38.101 38.460 -0.004 0.000 0.997 74 Y HN 0.141 nan 8.280 nan 0.000 0.522 75 Q N 0.072 119.865 119.800 -0.011 0.000 2.135 75 Q HA -0.231 4.108 4.340 -0.001 0.000 0.204 75 Q C 1.518 177.474 176.000 -0.073 0.000 0.981 75 Q CA 2.124 57.874 55.803 -0.089 0.000 0.856 75 Q CB -0.152 28.610 28.738 0.040 0.000 0.902 75 Q HN 0.483 nan 8.270 nan 0.000 0.425 76 D N 0.326 120.721 120.400 -0.009 0.000 2.117 76 D HA -0.160 4.479 4.640 -0.001 0.000 0.197 76 D C 1.900 178.195 176.300 -0.008 0.000 0.987 76 D CA 0.845 54.869 54.000 0.041 0.000 0.829 76 D CB -0.238 40.588 40.800 0.044 0.000 0.961 76 D HN 0.251 nan 8.370 nan 0.000 0.460 77 L N 0.729 121.902 121.223 -0.083 0.000 1.989 77 L HA -0.192 4.148 4.340 -0.001 0.000 0.211 77 L C 2.320 179.093 176.870 -0.162 0.000 1.071 77 L CA 1.663 56.431 54.840 -0.120 0.000 0.749 77 L CB -0.539 41.438 42.059 -0.138 0.000 0.890 77 L HN 0.052 nan 8.230 nan 0.000 0.431 78 C N -0.518 118.599 119.300 -0.304 0.000 2.396 78 C HA -0.266 4.193 4.460 -0.001 0.000 0.277 78 C C 2.693 177.667 174.990 -0.027 0.000 1.231 78 C CA 1.308 60.174 59.018 -0.253 0.000 1.775 78 C CB -1.805 25.686 27.740 -0.416 0.000 2.036 78 C HN 0.720 nan 8.230 nan 0.000 0.484 79 H N 1.013 120.023 119.070 -0.100 0.000 2.353 79 H HA -0.112 4.443 4.556 -0.001 0.000 0.300 79 H C 1.890 177.253 175.328 0.058 0.000 1.090 79 H CA 1.530 57.569 56.048 -0.016 0.000 1.327 79 H CB -0.068 29.683 29.762 -0.018 0.000 1.383 79 H HN 0.470 nan 8.280 nan 0.000 0.508 80 N N 0.515 119.168 118.700 -0.078 0.000 2.216 80 N HA -0.108 4.632 4.740 -0.001 0.000 0.183 80 N C 2.119 177.669 175.510 0.067 0.000 1.017 80 N CA 0.937 53.926 53.050 -0.102 0.000 0.861 80 N CB -0.253 38.185 38.487 -0.082 0.000 0.986 80 N HN 0.203 nan 8.380 nan 0.000 0.428 81 V N 0.885 120.839 119.914 0.065 0.000 2.358 81 V HA -0.220 3.899 4.120 -0.001 0.000 0.246 81 V C 2.064 178.276 176.094 0.197 0.000 1.047 81 V CA 1.224 63.582 62.300 0.097 0.000 1.035 81 V CB -0.695 31.034 31.823 -0.156 0.000 0.658 81 V HN 0.227 nan 8.190 nan 0.000 0.452 82 Y N 0.204 120.535 120.300 0.052 0.000 2.097 82 Y HA -0.315 4.234 4.550 -0.001 0.000 0.282 82 Y C 2.638 178.606 175.900 0.112 0.000 1.152 82 Y CA 2.223 60.372 58.100 0.081 0.000 1.136 82 Y CB -0.542 37.961 38.460 0.071 0.000 0.975 82 Y HN 0.223 nan 8.280 nan 0.000 0.498 83 C N 0.390 119.877 119.300 0.312 0.000 2.422 83 C HA -0.199 4.260 4.460 -0.001 0.000 0.279 83 C C 2.577 177.620 174.990 0.089 0.000 1.305 83 C CA 1.499 60.634 59.018 0.195 0.000 1.757 83 C CB -1.109 26.712 27.740 0.136 0.000 1.962 83 C HN 0.657 nan 8.230 nan 0.000 0.499 84 Q N 0.375 120.248 119.800 0.121 0.000 2.062 84 Q HA -0.002 4.337 4.340 -0.001 0.000 0.196 84 Q C 2.577 178.587 176.000 0.016 0.000 0.967 84 Q CA 1.359 57.203 55.803 0.067 0.000 0.832 84 Q CB -0.380 28.457 28.738 0.165 0.000 0.899 84 Q HN 0.665 nan 8.270 nan 0.000 0.442 85 A N 1.589 124.529 122.820 0.200 0.000 1.940 85 A HA -0.279 4.040 4.320 -0.001 0.000 0.221 85 A C 1.934 179.487 177.584 -0.052 0.000 1.190 85 A CA 1.730 53.843 52.037 0.128 0.000 0.647 85 A CB -0.495 18.572 19.000 0.112 0.000 0.821 85 A HN 0.249 nan 8.150 nan 0.000 0.457 86 E N -0.873 119.258 120.200 -0.115 0.000 2.204 86 E HA -0.098 4.252 4.350 -0.001 0.000 0.194 86 E C 2.104 178.657 176.600 -0.078 0.000 0.989 86 E CA 1.373 57.694 56.400 -0.131 0.000 0.824 86 E CB -0.536 29.075 29.700 -0.149 0.000 0.756 86 E HN 0.640 nan 8.360 nan 0.000 0.477 87 T N 1.638 116.170 114.554 -0.037 0.000 2.708 87 T HA -0.083 4.266 4.350 -0.001 0.000 0.266 87 T C 2.091 176.776 174.700 -0.025 0.000 1.037 87 T CA 0.856 62.966 62.100 0.017 0.000 1.146 87 T CB -0.147 68.741 68.868 0.034 0.000 0.865 87 T HN 0.123 nan 8.240 nan 0.000 0.435 88 I N 0.804 121.319 120.570 -0.092 0.000 2.127 88 I HA -0.209 3.961 4.170 -0.001 0.000 0.241 88 I C 2.859 178.970 176.117 -0.009 0.000 1.075 88 I CA 1.413 62.668 61.300 -0.076 0.000 1.334 88 I CB -0.511 37.398 38.000 -0.152 0.000 1.040 88 I HN 0.163 nan 8.210 nan 0.000 0.405 89 R N 0.780 121.263 120.500 -0.029 0.000 2.103 89 R HA -0.196 4.143 4.340 -0.001 0.000 0.242 89 R C 2.233 178.503 176.300 -0.050 0.000 1.142 89 R CA 2.333 58.418 56.100 -0.025 0.000 0.960 89 R CB -0.420 29.852 30.300 -0.047 0.000 0.858 89 R HN 0.305 nan 8.270 nan 0.000 0.439 90 T N 0.559 115.048 114.554 -0.108 0.000 2.746 90 T HA -0.090 4.259 4.350 -0.001 0.000 0.267 90 T C 1.873 176.502 174.700 -0.119 0.000 1.039 90 T CA 1.407 63.386 62.100 -0.202 0.000 1.142 90 T CB -0.161 68.401 68.868 -0.510 0.000 0.866 90 T HN 0.057 nan 8.240 nan 0.000 0.444 91 V N 1.404 121.305 119.914 -0.022 0.000 2.282 91 V HA -0.186 3.934 4.120 -0.001 0.000 0.249 91 V C 2.346 178.474 176.094 0.057 0.000 1.057 91 V CA 1.659 64.001 62.300 0.071 0.000 1.032 91 V CB -0.589 31.312 31.823 0.131 0.000 0.645 91 V HN 0.489 nan 8.190 nan 0.000 0.447 92 I N 0.242 120.842 120.570 0.050 0.000 2.202 92 I HA -0.189 3.980 4.170 -0.001 0.000 0.242 92 I C 2.646 178.762 176.117 -0.001 0.000 1.091 92 I CA 1.475 62.793 61.300 0.031 0.000 1.368 92 I CB -0.644 37.377 38.000 0.035 0.000 1.058 92 I HN 0.267 nan 8.210 nan 0.000 0.410 93 A N 1.352 124.165 122.820 -0.011 0.000 1.972 93 A HA -0.155 4.164 4.320 -0.001 0.000 0.219 93 A C 2.239 179.816 177.584 -0.011 0.000 1.169 93 A CA 1.631 53.661 52.037 -0.013 0.000 0.635 93 A CB -0.934 18.055 19.000 -0.018 0.000 0.810 93 A HN 0.643 nan 8.150 nan 0.000 0.446 94 I N -4.623 115.937 120.570 -0.016 0.000 3.564 94 I HA 0.118 4.287 4.170 -0.001 0.000 0.294 94 I C 1.344 177.468 176.117 0.013 0.000 1.289 94 I CA 0.581 61.879 61.300 -0.003 0.000 1.325 94 I CB -0.068 37.928 38.000 -0.007 0.000 1.039 94 I HN 0.098 nan 8.210 nan 0.000 0.474 95 R N 0.875 121.380 120.500 0.008 0.000 2.543 95 R HA 0.456 4.795 4.340 -0.001 0.000 0.323 95 R C 0.115 176.407 176.300 -0.013 0.000 1.002 95 R CA -0.340 55.765 56.100 0.009 0.000 1.106 95 R CB 0.652 30.963 30.300 0.018 0.000 1.280 95 R HN 0.300 nan 8.270 nan 0.000 0.549 96 I N 4.522 125.079 120.570 -0.022 0.000 2.505 96 I HA 0.045 4.215 4.170 -0.001 0.000 0.287 96 I C -1.550 174.565 176.117 -0.003 0.000 1.104 96 I CA -1.382 59.894 61.300 -0.040 0.000 1.387 96 I CB 0.469 38.451 38.000 -0.029 0.000 1.404 96 I HN -0.090 nan 8.210 nan 0.000 0.528 97 P HA 0.128 nan 4.420 nan 0.000 0.282 97 P C -0.420 176.902 177.300 0.036 0.000 1.287 97 P CA -0.680 62.430 63.100 0.017 0.000 0.792 97 P CB 0.485 32.190 31.700 0.008 0.000 1.163 98 E N -0.275 119.953 120.200 0.046 0.000 2.653 98 E HA -0.187 4.163 4.350 -0.001 0.000 0.264 98 E C -0.300 176.346 176.600 0.076 0.000 0.949 98 E CA 0.300 56.739 56.400 0.065 0.000 0.953 98 E CB -0.055 29.676 29.700 0.051 0.000 0.925 98 E HN 0.404 nan 8.360 nan 0.000 0.475 99 H N 3.810 122.895 119.070 0.026 0.000 2.899 99 H HA 0.210 4.766 4.556 -0.001 0.000 0.303 99 H C -0.673 174.669 175.328 0.023 0.000 1.042 99 H CA 0.412 56.478 56.048 0.030 0.000 1.479 99 H CB 0.406 30.187 29.762 0.031 0.000 1.493 99 H HN 0.329 nan 8.280 nan 0.000 0.534 100 K N 3.072 123.309 120.400 -0.272 0.000 2.495 100 K HA 0.175 4.495 4.320 -0.001 0.000 0.268 100 K C -0.288 176.198 176.600 -0.189 0.000 1.008 100 K CA -0.990 55.230 56.287 -0.111 0.000 0.882 100 K CB 1.641 34.106 32.500 -0.059 0.000 1.443 100 K HN 0.545 nan 8.250 nan 0.000 0.447 101 E N 1.980 122.142 120.200 -0.063 0.000 2.370 101 E HA 0.043 4.392 4.350 -0.001 0.000 0.194 101 E C -0.550 176.027 176.600 -0.039 0.000 1.057 101 E CA 0.202 56.574 56.400 -0.047 0.000 1.011 101 E CB 0.108 29.812 29.700 0.005 0.000 1.132 101 E HN 0.600 nan 8.360 nan 0.000 0.450 102 E N -1.319 118.851 120.200 -0.051 0.000 2.447 102 E HA 0.264 4.614 4.350 -0.001 0.000 0.279 102 E C -0.669 175.906 176.600 -0.043 0.000 1.053 102 E CA -0.763 55.617 56.400 -0.034 0.000 0.840 102 E CB 0.610 30.300 29.700 -0.016 0.000 1.409 102 E HN -0.223 nan 8.360 nan 0.000 0.461 103 D N -0.221 120.159 120.400 -0.034 0.000 2.882 103 D HA -0.160 4.479 4.640 -0.001 0.000 0.229 103 D C -0.353 175.914 176.300 -0.056 0.000 1.167 103 D CA 0.922 54.896 54.000 -0.043 0.000 0.759 103 D CB -1.156 39.620 40.800 -0.039 0.000 1.088 103 D HN 0.510 nan 8.370 nan 0.000 0.425 104 N N -0.025 118.643 118.700 -0.053 0.000 2.295 104 N HA 0.108 4.848 4.740 -0.001 0.000 0.221 104 N C 1.844 177.328 175.510 -0.043 0.000 1.129 104 N CA -0.167 52.851 53.050 -0.054 0.000 0.836 104 N CB 0.077 38.534 38.487 -0.051 0.000 1.040 104 N HN 0.434 nan 8.380 nan 0.000 0.494 105 L N -0.281 120.914 121.223 -0.048 0.000 2.083 105 L HA -0.093 4.247 4.340 -0.001 0.000 0.209 105 L C 2.292 179.127 176.870 -0.059 0.000 1.083 105 L CA 1.387 56.199 54.840 -0.047 0.000 0.752 105 L CB -0.426 41.603 42.059 -0.051 0.000 0.899 105 L HN 0.222 nan 8.230 nan 0.000 0.433 106 G N -0.929 107.826 108.800 -0.076 0.000 2.411 106 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.213 106 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.213 106 G C 1.575 176.417 174.900 -0.097 0.000 1.166 106 G CA 0.447 45.491 45.100 -0.093 0.000 0.802 106 G HN 0.136 nan 8.290 nan 0.000 0.533 107 V N 1.798 121.654 119.914 -0.097 0.000 2.453 107 V HA -0.205 3.914 4.120 -0.001 0.000 0.252 107 V C 3.296 179.323 176.094 -0.112 0.000 1.068 107 V CA 2.042 64.260 62.300 -0.136 0.000 1.070 107 V CB -0.765 31.001 31.823 -0.095 0.000 0.664 107 V HN 0.464 nan 8.190 nan 0.000 0.461 108 A N -0.428 122.376 122.820 -0.026 0.000 1.898 108 A HA -0.140 4.179 4.320 -0.001 0.000 0.216 108 A C 2.387 179.977 177.584 0.009 0.000 1.181 108 A CA 1.922 53.977 52.037 0.030 0.000 0.620 108 A CB -0.587 18.426 19.000 0.021 0.000 0.819 108 A HN 0.344 nan 8.150 nan 0.000 0.442 109 V N 0.043 119.938 119.914 -0.032 0.000 2.343 109 V HA -0.325 3.794 4.120 -0.001 0.000 0.247 109 V C 2.648 178.721 176.094 -0.037 0.000 1.051 109 V CA 2.263 64.543 62.300 -0.034 0.000 1.036 109 V CB -0.921 30.865 31.823 -0.061 0.000 0.654 109 V HN 0.643 nan 8.190 nan 0.000 0.451 110 Q N -0.894 118.853 119.800 -0.089 0.000 2.002 110 Q HA -0.226 4.113 4.340 -0.001 0.000 0.204 110 Q C 2.348 178.302 176.000 -0.077 0.000 0.988 110 Q CA 1.879 57.611 55.803 -0.118 0.000 0.843 110 Q CB -0.322 28.285 28.738 -0.218 0.000 0.908 110 Q HN 0.672 nan 8.270 nan 0.000 0.420 111 H N -0.107 118.969 119.070 0.011 0.000 2.421 111 H HA -0.047 4.509 4.556 -0.001 0.000 0.298 111 H C 1.993 177.333 175.328 0.021 0.000 1.087 111 H CA 1.306 57.365 56.048 0.017 0.000 1.330 111 H CB -0.247 29.524 29.762 0.015 0.000 1.388 111 H HN 0.347 nan 8.280 nan 0.000 0.526 112 A N 0.460 123.351 122.820 0.119 0.000 1.858 112 A HA -0.105 4.214 4.320 -0.001 0.000 0.216 112 A C 2.833 180.462 177.584 0.075 0.000 1.190 112 A CA 1.730 53.816 52.037 0.081 0.000 0.617 112 A CB -0.788 18.244 19.000 0.052 0.000 0.827 112 A HN 0.226 nan 8.150 nan 0.000 0.443 113 V N 0.020 119.975 119.914 0.068 0.000 2.453 113 V HA -0.173 3.947 4.120 -0.001 0.000 0.247 113 V C 2.504 178.651 176.094 0.089 0.000 1.048 113 V CA 1.557 63.907 62.300 0.083 0.000 1.049 113 V CB -0.684 31.192 31.823 0.089 0.000 0.672 113 V HN 0.538 nan 8.190 nan 0.000 0.457 114 L N 0.369 121.642 121.223 0.083 0.000 2.131 114 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 114 L C 2.563 179.481 176.870 0.081 0.000 1.092 114 L CA 2.022 56.912 54.840 0.083 0.000 0.759 114 L CB -0.554 41.563 42.059 0.097 0.000 0.903 114 L HN 0.410 nan 8.230 nan 0.000 0.435 115 K N 0.968 121.420 120.400 0.086 0.000 2.103 115 K HA -0.197 4.122 4.320 -0.001 0.000 0.204 115 K C 2.097 178.734 176.600 0.062 0.000 1.052 115 K CA 1.354 57.683 56.287 0.070 0.000 0.945 115 K CB -0.131 32.410 32.500 0.067 0.000 0.722 115 K HN 0.284 nan 8.250 nan 0.000 0.443 116 I N 0.630 121.241 120.570 0.068 0.000 2.439 116 I HA -0.127 4.042 4.170 -0.001 0.000 0.251 116 I C 1.780 177.936 176.117 0.065 0.000 1.139 116 I CA 0.841 62.179 61.300 0.064 0.000 1.438 116 I CB 0.118 38.161 38.000 0.072 0.000 1.085 116 I HN 0.215 nan 8.210 nan 0.000 0.427 117 I N 0.785 121.400 120.570 0.075 0.000 2.394 117 I HA -0.240 3.929 4.170 -0.001 0.000 0.251 117 I C 1.827 177.966 176.117 0.037 0.000 1.136 117 I CA 0.985 62.326 61.300 0.068 0.000 1.425 117 I CB -0.606 37.437 38.000 0.072 0.000 1.079 117 I HN 0.225 nan 8.210 nan 0.000 0.425 118 D N 0.872 121.295 120.400 0.039 0.000 2.123 118 D HA -0.200 4.440 4.640 -0.001 0.000 0.196 118 D C 2.130 178.454 176.300 0.039 0.000 0.992 118 D CA 1.080 55.102 54.000 0.035 0.000 0.833 118 D CB -0.209 40.616 40.800 0.042 0.000 0.954 118 D HN 0.254 nan 8.370 nan 0.000 0.455 119 E N 0.017 120.241 120.200 0.040 0.000 2.110 119 E HA -0.138 4.211 4.350 -0.001 0.000 0.193 119 E C 2.104 178.718 176.600 0.024 0.000 0.988 119 E CA 0.256 56.679 56.400 0.038 0.000 0.804 119 E CB -0.157 29.566 29.700 0.038 0.000 0.745 119 E HN 0.167 nan 8.360 nan 0.000 0.458 120 L N 1.731 122.960 121.223 0.010 0.000 1.970 120 L HA -0.195 4.144 4.340 -0.001 0.000 0.212 120 L C 1.962 178.836 176.870 0.007 0.000 1.071 120 L CA 1.965 56.793 54.840 -0.020 0.000 0.751 120 L CB -0.514 41.531 42.059 -0.023 0.000 0.889 120 L HN 0.042 nan 8.230 nan 0.000 0.432 121 E N -0.556 119.662 120.200 0.030 0.000 2.016 121 E HA -0.182 4.168 4.350 -0.001 0.000 0.190 121 E C 2.286 178.969 176.600 0.138 0.000 0.985 121 E CA 1.650 58.106 56.400 0.094 0.000 0.802 121 E CB -0.208 29.494 29.700 0.003 0.000 0.762 121 E HN 0.526 nan 8.360 nan 0.000 0.448 122 I N 0.832 121.463 120.570 0.102 0.000 2.202 122 I HA -0.244 3.925 4.170 -0.001 0.000 0.242 122 I C 2.344 178.502 176.117 0.069 0.000 1.091 122 I CA 1.215 62.573 61.300 0.097 0.000 1.368 122 I CB 0.012 38.060 38.000 0.080 0.000 1.058 122 I HN 0.004 nan 8.210 nan 0.000 0.410 123 K N -0.648 119.787 120.400 0.059 0.000 2.240 123 K HA 0.085 4.404 4.320 -0.001 0.000 0.202 123 K C 2.121 178.759 176.600 0.064 0.000 1.053 123 K CA 0.981 57.303 56.287 0.060 0.000 0.973 123 K CB -0.081 32.458 32.500 0.064 0.000 0.924 123 K HN 0.141 nan 8.250 nan 0.000 0.477 124 T N 2.414 116.994 114.554 0.044 0.000 2.701 124 T HA -0.008 4.342 4.350 -0.001 0.000 0.263 124 T C 1.816 176.533 174.700 0.028 0.000 1.040 124 T CA 1.009 63.123 62.100 0.024 0.000 1.147 124 T CB -0.068 68.737 68.868 -0.106 0.000 0.865 124 T HN 0.050 nan 8.240 nan 0.000 0.426 125 L N 0.603 121.831 121.223 0.008 0.000 2.554 125 L HA 0.241 4.580 4.340 -0.001 0.000 0.226 125 L C 1.577 178.418 176.870 -0.048 0.000 1.137 125 L CA 0.019 54.849 54.840 -0.017 0.000 0.863 125 L CB -0.700 41.362 42.059 0.005 0.000 0.985 125 L HN 0.429 nan 8.230 nan 0.000 0.451 126 G N 1.085 109.879 108.800 -0.010 0.000 2.395 126 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.292 126 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.292 126 G C 0.889 175.713 174.900 -0.127 0.000 0.953 126 G CA 0.687 45.770 45.100 -0.029 0.000 1.207 126 G HN 0.543 nan 8.290 nan 0.000 0.503 127 S N -0.818 114.835 115.700 -0.078 0.000 2.535 127 S HA 0.459 4.929 4.470 -0.001 0.000 0.214 127 S C 1.425 176.057 174.600 0.053 0.000 0.980 127 S CA 0.684 58.788 58.200 -0.160 0.000 0.907 127 S CB 0.737 63.873 63.200 -0.106 0.000 0.790 127 S HN 1.453 nan 8.310 nan 0.000 0.510 128 G N 0.668 109.532 108.800 0.106 0.000 2.537 128 G HA2 0.393 4.353 3.960 -0.001 0.000 0.273 128 G HA3 0.393 4.353 3.960 -0.001 0.000 0.273 128 G C 0.282 175.298 174.900 0.194 0.000 1.189 128 G CA -0.504 44.683 45.100 0.145 0.000 0.881 128 G HN 0.313 nan 8.290 nan 0.000 0.535 129 E N -0.226 120.056 120.200 0.136 0.000 2.017 129 E HA -0.075 4.274 4.350 -0.001 0.000 0.193 129 E C 0.786 177.440 176.600 0.090 0.000 0.997 129 E CA 1.119 57.577 56.400 0.097 0.000 0.804 129 E CB 0.088 29.814 29.700 0.044 0.000 0.757 129 E HN 0.375 nan 8.360 nan 0.000 0.448 130 K N 0.668 121.110 120.400 0.071 0.000 2.323 130 K HA 0.172 4.491 4.320 -0.001 0.000 0.259 130 K C -1.035 175.601 176.600 0.061 0.000 0.947 130 K CA -0.472 55.850 56.287 0.060 0.000 0.819 130 K CB 1.629 34.154 32.500 0.042 0.000 1.109 130 K HN 0.011 nan 8.250 nan 0.000 0.429 131 S N 1.974 117.709 115.700 0.059 0.000 2.617 131 S HA 0.517 4.986 4.470 -0.001 0.000 0.269 131 S C 0.703 175.328 174.600 0.041 0.000 1.292 131 S CA -0.738 57.493 58.200 0.052 0.000 1.010 131 S CB 1.406 64.635 63.200 0.050 0.000 0.944 131 S HN 0.710 nan 8.310 nan 0.000 0.536 132 G N 0.419 109.241 108.800 0.038 0.000 2.525 132 G HA2 0.310 4.269 3.960 -0.001 0.000 0.276 132 G HA3 0.310 4.269 3.960 -0.001 0.000 0.276 132 G C 0.917 175.833 174.900 0.025 0.000 1.388 132 G CA -0.160 44.958 45.100 0.031 0.000 1.050 132 G HN 1.229 nan 8.290 nan 0.000 0.520 133 S N -1.572 114.141 115.700 0.021 0.000 2.660 133 S HA 0.096 4.565 4.470 -0.001 0.000 0.223 133 S C 1.935 176.545 174.600 0.016 0.000 0.963 133 S CA 0.740 58.950 58.200 0.017 0.000 0.932 133 S CB 0.049 63.258 63.200 0.014 0.000 0.775 133 S HN 0.849 nan 8.310 nan 0.000 0.531 134 G N 0.746 109.558 108.800 0.019 0.000 2.848 134 G HA2 0.441 4.400 3.960 -0.001 0.000 0.208 134 G HA3 0.441 4.400 3.960 -0.001 0.000 0.208 134 G C 0.954 175.865 174.900 0.017 0.000 1.152 134 G CA 0.021 45.132 45.100 0.019 0.000 0.789 134 G HN 1.169 nan 8.290 nan 0.000 0.531 135 G N -0.887 107.924 108.800 0.018 0.000 2.752 135 G HA2 0.306 4.265 3.960 -0.001 0.000 0.234 135 G HA3 0.306 4.265 3.960 -0.001 0.000 0.234 135 G C 0.026 174.939 174.900 0.022 0.000 1.367 135 G CA -0.196 44.913 45.100 0.017 0.000 0.879 135 G HN 1.404 nan 8.290 nan 0.000 0.563 136 A N 0.301 123.132 122.820 0.019 0.000 2.316 136 A HA 0.777 5.096 4.320 -0.001 0.000 0.324 136 A C -0.704 176.887 177.584 0.011 0.000 1.375 136 A CA -0.394 51.657 52.037 0.024 0.000 0.882 136 A CB 1.207 20.225 19.000 0.029 0.000 1.152 136 A HN 0.570 nan 8.150 nan 0.000 0.512 137 P HA 0.007 nan 4.420 nan 0.000 0.227 137 P C 0.789 178.074 177.300 -0.024 0.000 1.161 137 P CA 0.763 63.856 63.100 -0.012 0.000 0.788 137 P CB 0.126 31.826 31.700 -0.001 0.000 0.822 138 T N 1.080 115.654 114.554 0.033 0.000 2.916 138 T HA 0.120 4.470 4.350 -0.001 0.000 0.303 138 T C -1.466 173.233 174.700 -0.001 0.000 1.025 138 T CA -1.390 60.748 62.100 0.063 0.000 1.142 138 T CB 0.293 69.229 68.868 0.113 0.000 0.947 138 T HN -0.092 nan 8.240 nan 0.000 0.544 139 P HA 0.135 nan 4.420 nan 0.000 0.216 139 P C 0.187 177.433 177.300 -0.089 0.000 1.150 139 P CA 0.916 63.966 63.100 -0.083 0.000 0.837 139 P CB 0.219 31.853 31.700 -0.110 0.000 0.786 140 I N -2.345 118.200 120.570 -0.041 0.000 2.775 140 I HA 0.455 4.625 4.170 -0.001 0.000 0.295 140 I C 0.186 176.358 176.117 0.092 0.000 1.287 140 I CA -1.122 60.177 61.300 -0.003 0.000 1.029 140 I CB 2.136 40.102 38.000 -0.057 0.000 1.282 140 I HN -0.094 nan 8.210 nan 0.000 0.426 141 G N 4.920 113.775 108.800 0.092 0.000 2.508 141 G HA2 0.244 4.203 3.960 -0.001 0.000 0.278 141 G HA3 0.244 4.203 3.960 -0.001 0.000 0.278 141 G C 0.619 175.527 174.900 0.014 0.000 1.389 141 G CA -0.452 44.663 45.100 0.026 0.000 1.050 141 G HN 0.658 nan 8.290 nan 0.000 0.522 142 M N -1.016 118.420 119.600 -0.273 0.000 2.077 142 M HA -0.006 4.474 4.480 -0.001 0.000 0.261 142 M C 1.042 177.234 176.300 -0.179 0.000 1.070 142 M CA 1.349 56.429 55.300 -0.366 0.000 1.125 142 M CB -0.306 31.834 32.600 -0.767 0.000 1.339 142 M HN 0.519 nan 8.290 nan 0.000 0.409 143 Y N 0.074 120.410 120.300 0.060 0.000 3.028 143 Y HA 0.202 4.752 4.550 -0.001 0.000 0.381 143 Y C 1.538 177.511 175.900 0.121 0.000 1.139 143 Y CA -0.740 57.397 58.100 0.061 0.000 2.013 143 Y CB -0.999 37.481 38.460 0.033 0.000 2.146 143 Y HN 0.205 nan 8.280 nan 0.000 0.412 144 A N 0.381 123.346 122.820 0.241 0.000 1.903 144 A HA -0.074 4.245 4.320 -0.001 0.000 0.213 144 A C 1.956 179.685 177.584 0.243 0.000 1.185 144 A CA 0.641 52.848 52.037 0.284 0.000 0.628 144 A CB -0.375 18.806 19.000 0.301 0.000 0.830 144 A HN 0.546 nan 8.150 nan 0.000 0.446 145 L N 0.209 121.543 121.223 0.185 0.000 2.013 145 L HA -0.170 4.170 4.340 -0.001 0.000 0.212 145 L C 2.502 179.450 176.870 0.130 0.000 1.073 145 L CA 2.470 57.395 54.840 0.142 0.000 0.753 145 L CB -0.767 41.363 42.059 0.117 0.000 0.890 145 L HN 0.508 nan 8.230 nan 0.000 0.432 146 R N -0.193 120.383 120.500 0.128 0.000 2.081 146 R HA -0.164 4.175 4.340 -0.001 0.000 0.235 146 R C 2.164 178.511 176.300 0.078 0.000 1.131 146 R CA 1.783 57.934 56.100 0.085 0.000 0.960 146 R CB -0.370 29.980 30.300 0.083 0.000 0.856 146 R HN 0.483 nan 8.270 nan 0.000 0.436 147 E N -1.055 119.235 120.200 0.150 0.000 2.085 147 E HA -0.258 4.091 4.350 -0.001 0.000 0.194 147 E C 1.655 178.269 176.600 0.024 0.000 0.994 147 E CA 1.557 58.065 56.400 0.181 0.000 0.801 147 E CB -0.290 29.633 29.700 0.372 0.000 0.743 147 E HN 0.408 nan 8.360 nan 0.000 0.453 148 Y N 1.352 121.429 120.300 -0.371 0.000 2.109 148 Y HA -0.188 4.362 4.550 -0.000 0.000 0.285 148 Y C 1.955 177.616 175.900 -0.399 0.000 1.131 148 Y CA 1.421 58.992 58.100 -0.881 0.000 1.121 148 Y CB -0.432 37.498 38.460 -0.885 0.000 0.987 148 Y HN -0.071 nan 8.280 nan 0.000 0.495 149 L N -0.695 120.337 121.223 -0.319 0.000 2.043 149 L HA -0.284 4.055 4.340 -0.001 0.000 0.212 149 L C 2.808 179.528 176.870 -0.250 0.000 1.075 149 L CA 1.843 56.491 54.840 -0.321 0.000 0.752 149 L CB -1.048 40.944 42.059 -0.111 0.000 0.891 149 L HN 0.275 nan 8.230 nan 0.000 0.432 150 S N -0.453 115.160 115.700 -0.146 0.000 2.368 150 S HA -0.168 4.301 4.470 -0.001 0.000 0.225 150 S C 2.107 176.652 174.600 -0.091 0.000 1.030 150 S CA 1.266 59.414 58.200 -0.086 0.000 0.999 150 S CB -0.092 63.093 63.200 -0.024 0.000 0.844 150 S HN 0.449 nan 8.310 nan 0.000 0.459 151 A N 1.238 123.997 122.820 -0.101 0.000 1.930 151 A HA -0.012 4.307 4.320 -0.001 0.000 0.217 151 A C 2.220 179.738 177.584 -0.110 0.000 1.175 151 A CA 1.443 53.452 52.037 -0.046 0.000 0.627 151 A CB -0.583 18.458 19.000 0.068 0.000 0.815 151 A HN 0.577 nan 8.150 nan 0.000 0.443 152 R N 0.103 120.443 120.500 -0.266 0.000 2.073 152 R HA -0.094 4.245 4.340 -0.001 0.000 0.229 152 R C 2.452 178.652 176.300 -0.167 0.000 1.120 152 R CA 1.600 57.539 56.100 -0.268 0.000 0.967 152 R CB -0.212 29.774 30.300 -0.524 0.000 0.862 152 R HN 0.653 nan 8.270 nan 0.000 0.436 153 S N -0.850 114.751 115.700 -0.165 0.000 2.474 153 S HA -0.063 4.407 4.470 -0.001 0.000 0.235 153 S C 1.566 176.128 174.600 -0.065 0.000 0.997 153 S CA 1.345 59.483 58.200 -0.104 0.000 0.949 153 S CB -0.051 63.093 63.200 -0.093 0.000 0.766 153 S HN 0.291 nan 8.310 nan 0.000 0.517 154 T N 1.827 116.348 114.554 -0.056 0.000 2.851 154 T HA 0.073 4.423 4.350 -0.001 0.000 0.262 154 T C 1.846 176.532 174.700 -0.024 0.000 1.043 154 T CA 1.054 63.136 62.100 -0.031 0.000 1.140 154 T CB -0.529 68.328 68.868 -0.018 0.000 0.872 154 T HN 0.281 nan 8.240 nan 0.000 0.446 155 V N 1.702 121.599 119.914 -0.027 0.000 2.515 155 V HA -0.140 3.979 4.120 -0.001 0.000 0.250 155 V C 2.505 178.591 176.094 -0.012 0.000 1.058 155 V CA 1.562 63.854 62.300 -0.012 0.000 1.064 155 V CB -0.582 31.239 31.823 -0.004 0.000 0.675 155 V HN 0.531 nan 8.190 nan 0.000 0.461 156 E N -0.212 119.972 120.200 -0.027 0.000 2.051 156 E HA -0.240 4.109 4.350 -0.001 0.000 0.192 156 E C 1.991 178.580 176.600 -0.018 0.000 0.991 156 E CA 1.502 57.889 56.400 -0.023 0.000 0.799 156 E CB -0.199 29.477 29.700 -0.039 0.000 0.748 156 E HN 0.540 nan 8.360 nan 0.000 0.449 157 D N 0.704 121.091 120.400 -0.021 0.000 2.116 157 D HA -0.158 4.482 4.640 -0.001 0.000 0.193 157 D C 1.737 178.031 176.300 -0.010 0.000 0.998 157 D CA 1.208 55.199 54.000 -0.016 0.000 0.836 157 D CB -0.045 40.745 40.800 -0.017 0.000 0.951 157 D HN 0.072 nan 8.370 nan 0.000 0.449 158 K N -0.109 120.287 120.400 -0.007 0.000 2.097 158 K HA -0.040 4.279 4.320 -0.001 0.000 0.206 158 K C 2.174 178.774 176.600 0.000 0.000 1.049 158 K CA 0.555 56.840 56.287 -0.003 0.000 0.933 158 K CB -0.095 32.405 32.500 -0.000 0.000 0.717 158 K HN 0.200 nan 8.250 nan 0.000 0.442 159 L N 0.681 121.905 121.223 0.001 0.000 2.395 159 L HA -0.059 4.280 4.340 -0.001 0.000 0.218 159 L C 1.678 178.549 176.870 0.001 0.000 1.130 159 L CA 0.518 55.361 54.840 0.005 0.000 0.826 159 L CB -0.075 41.991 42.059 0.013 0.000 0.941 159 L HN 0.141 nan 8.230 nan 0.000 0.451 160 L N -1.913 119.308 121.223 -0.003 0.000 3.194 160 L HA 0.630 4.969 4.340 -0.001 0.000 0.183 160 L C 0.804 177.670 176.870 -0.006 0.000 1.359 160 L CA 0.176 55.012 54.840 -0.006 0.000 1.759 160 L CB -0.526 41.527 42.059 -0.009 0.000 1.854 160 L HN 0.095 nan 8.230 nan 0.000 0.906 173 G N 0.661 109.461 108.800 -0.001 0.000 2.467 173 G HA2 0.504 4.464 3.960 -0.001 0.000 0.243 173 G HA3 0.504 4.464 3.960 -0.001 0.000 0.243 173 G C 0.424 175.325 174.900 0.002 0.000 1.521 173 G CA 0.612 45.712 45.100 0.000 0.000 1.055 173 G HN 1.455 nan 8.290 nan 0.000 0.553 174 S N -1.666 114.037 115.700 0.004 0.000 2.513 174 S HA 0.391 4.860 4.470 -0.001 0.000 0.299 174 S C 0.222 174.826 174.600 0.007 0.000 1.087 174 S CA -0.598 57.605 58.200 0.005 0.000 1.012 174 S CB 1.805 65.008 63.200 0.005 0.000 1.044 174 S HN 0.385 nan 8.310 nan 0.000 0.485 175 Q N 1.995 121.798 119.800 0.006 0.000 2.246 175 Q HA 0.161 4.500 4.340 -0.001 0.000 0.202 175 Q C 0.227 176.232 176.000 0.008 0.000 0.883 175 Q CA 0.002 55.809 55.803 0.007 0.000 0.952 175 Q CB 0.527 29.268 28.738 0.005 0.000 1.078 175 Q HN 0.595 nan 8.270 nan 0.000 0.493 176 S N 3.013 118.718 115.700 0.008 0.000 2.465 176 S HA 0.125 4.594 4.470 -0.001 0.000 0.280 176 S C -1.233 173.373 174.600 0.011 0.000 1.232 176 S CA -1.228 56.977 58.200 0.008 0.000 1.066 176 S CB 0.815 64.020 63.200 0.008 0.000 0.929 176 S HN 0.066 nan 8.310 nan 0.000 0.494 177 P HA -0.037 nan 4.420 nan 0.000 0.219 177 P C 1.235 178.541 177.300 0.011 0.000 1.150 177 P CA 0.904 64.011 63.100 0.012 0.000 0.814 177 P CB 0.014 31.719 31.700 0.009 0.000 0.787 178 S N 0.048 115.752 115.700 0.007 0.000 2.387 178 S HA -0.067 4.403 4.470 -0.001 0.000 0.226 178 S C 1.857 176.460 174.600 0.006 0.000 1.026 178 S CA 0.531 58.733 58.200 0.003 0.000 0.972 178 S CB -1.043 62.158 63.200 0.002 0.000 0.814 178 S HN 0.063 nan 8.310 nan 0.000 0.477 179 L N 1.528 122.757 121.223 0.010 0.000 2.127 179 L HA 0.006 4.346 4.340 -0.001 0.000 0.211 179 L C 1.915 178.798 176.870 0.021 0.000 1.089 179 L CA 1.297 56.145 54.840 0.013 0.000 0.757 179 L CB -0.550 41.517 42.059 0.013 0.000 0.899 179 L HN 0.232 nan 8.230 nan 0.000 0.434 180 L N -1.032 120.208 121.223 0.027 0.000 2.056 180 L HA -0.134 4.205 4.340 -0.001 0.000 0.207 180 L C 2.244 179.136 176.870 0.036 0.000 1.078 180 L CA 1.705 56.575 54.840 0.050 0.000 0.749 180 L CB -0.504 41.589 42.059 0.056 0.000 0.901 180 L HN 0.268 nan 8.230 nan 0.000 0.433 181 L N -0.814 120.410 121.223 0.002 0.000 2.141 181 L HA -0.190 4.149 4.340 -0.001 0.000 0.209 181 L C 2.480 179.312 176.870 -0.064 0.000 1.094 181 L CA 1.312 56.125 54.840 -0.046 0.000 0.763 181 L CB -0.502 41.536 42.059 -0.033 0.000 0.908 181 L HN 0.421 nan 8.230 nan 0.000 0.437 182 E N 0.649 120.835 120.200 -0.024 0.000 2.051 182 E HA -0.280 4.069 4.350 -0.001 0.000 0.192 182 E C 2.219 178.814 176.600 -0.008 0.000 0.991 182 E CA 1.164 57.558 56.400 -0.010 0.000 0.799 182 E CB -0.045 29.661 29.700 0.009 0.000 0.748 182 E HN 0.264 nan 8.360 nan 0.000 0.449 183 L N 1.710 122.940 121.223 0.011 0.000 1.997 183 L HA -0.280 4.060 4.340 -0.001 0.000 0.216 183 L C 2.562 179.420 176.870 -0.020 0.000 1.074 183 L CA 2.550 57.420 54.840 0.050 0.000 0.763 183 L CB -0.668 41.474 42.059 0.137 0.000 0.890 183 L HN 0.101 nan 8.230 nan 0.000 0.434 184 R N -1.096 119.235 120.500 -0.282 0.000 2.083 184 R HA -0.254 4.085 4.340 -0.001 0.000 0.237 184 R C 2.382 178.512 176.300 -0.284 0.000 1.137 184 R CA 1.930 57.586 56.100 -0.741 0.000 0.951 184 R CB -0.470 29.230 30.300 -1.002 0.000 0.851 184 R HN 0.473 nan 8.270 nan 0.000 0.434 185 Q N 0.483 120.196 119.800 -0.145 0.000 2.167 185 Q HA -0.030 4.310 4.340 -0.001 0.000 0.202 185 Q C 1.890 177.929 176.000 0.064 0.000 0.970 185 Q CA 1.634 57.413 55.803 -0.041 0.000 0.855 185 Q CB -0.097 28.627 28.738 -0.024 0.000 0.911 185 Q HN 0.539 nan 8.270 nan 0.000 0.438 186 I N 0.335 120.971 120.570 0.111 0.000 2.226 186 I HA -0.275 3.894 4.170 -0.001 0.000 0.245 186 I C 1.400 177.758 176.117 0.401 0.000 1.100 186 I CA 1.258 62.724 61.300 0.278 0.000 1.374 186 I CB -0.258 37.867 38.000 0.209 0.000 1.057 186 I HN 0.188 nan 8.210 nan 0.000 0.413 187 D N 1.089 121.654 120.400 0.276 0.000 2.097 187 D HA -0.126 4.513 4.640 -0.001 0.000 0.197 187 D C 2.278 178.699 176.300 0.202 0.000 0.984 187 D CA 1.575 55.752 54.000 0.295 0.000 0.826 187 D CB -0.271 40.677 40.800 0.247 0.000 0.973 187 D HN 0.322 nan 8.370 nan 0.000 0.460 188 A N 1.340 124.226 122.820 0.110 0.000 1.865 188 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 188 A C 1.891 179.618 177.584 0.238 0.000 1.191 188 A CA 1.971 54.082 52.037 0.123 0.000 0.623 188 A CB -0.590 18.403 19.000 -0.011 0.000 0.826 188 A HN 0.030 nan 8.150 nan 0.000 0.444 189 D N -1.021 119.472 120.400 0.155 0.000 2.117 189 D HA -0.102 4.538 4.640 -0.001 0.000 0.197 189 D C 1.554 177.840 176.300 -0.023 0.000 0.987 189 D CA 1.052 55.081 54.000 0.049 0.000 0.829 189 D CB -0.443 40.353 40.800 -0.006 0.000 0.961 189 D HN 0.462 nan 8.370 nan 0.000 0.460 190 F N 0.116 120.089 119.950 0.037 0.000 2.269 190 F HA -0.125 4.402 4.527 -0.001 0.000 0.301 190 F C 2.309 178.051 175.800 -0.096 0.000 1.082 190 F CA 0.656 58.639 58.000 -0.028 0.000 1.360 190 F CB -0.060 38.919 39.000 -0.034 0.000 1.041 190 F HN -0.065 nan 8.300 nan 0.000 0.512 191 M N -1.063 118.596 119.600 0.098 0.000 2.123 191 M HA -0.099 4.381 4.480 -0.001 0.000 0.263 191 M C 2.322 178.573 176.300 -0.081 0.000 1.069 191 M CA 1.138 56.452 55.300 0.023 0.000 1.133 191 M CB -1.331 31.335 32.600 0.111 0.000 1.356 191 M HN 0.208 nan 8.290 nan 0.000 0.415 192 L N 0.968 122.118 121.223 -0.121 0.000 2.012 192 L HA -0.209 4.131 4.340 -0.001 0.000 0.210 192 L C 2.232 178.975 176.870 -0.213 0.000 1.073 192 L CA 1.993 56.672 54.840 -0.268 0.000 0.748 192 L CB -0.681 41.218 42.059 -0.267 0.000 0.891 192 L HN 0.221 nan 8.230 nan 0.000 0.431 193 K N -1.143 119.132 120.400 -0.207 0.000 2.113 193 K HA -0.170 4.149 4.320 -0.001 0.000 0.208 193 K C 1.917 178.369 176.600 -0.248 0.000 1.047 193 K CA 1.687 57.834 56.287 -0.234 0.000 0.928 193 K CB -0.371 31.934 32.500 -0.326 0.000 0.716 193 K HN 0.312 nan 8.250 nan 0.000 0.446 194 V N 1.719 121.478 119.914 -0.257 0.000 2.427 194 V HA -0.209 3.910 4.120 -0.001 0.000 0.248 194 V C 1.951 177.872 176.094 -0.289 0.000 1.051 194 V CA 1.655 63.729 62.300 -0.377 0.000 1.048 194 V CB -0.425 31.192 31.823 -0.342 0.000 0.666 194 V HN 0.340 nan 8.190 nan 0.000 0.456 195 E N 0.378 120.456 120.200 -0.202 0.000 2.058 195 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 195 E C 2.256 178.776 176.600 -0.134 0.000 0.997 195 E CA 1.469 57.777 56.400 -0.153 0.000 0.801 195 E CB -0.283 29.324 29.700 -0.156 0.000 0.746 195 E HN 0.487 nan 8.360 nan 0.000 0.450 196 L N 0.686 121.822 121.223 -0.145 0.000 2.017 196 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 196 L C 2.689 179.520 176.870 -0.065 0.000 1.073 196 L CA 1.093 55.869 54.840 -0.106 0.000 0.745 196 L CB -0.610 41.376 42.059 -0.122 0.000 0.894 196 L HN 0.154 nan 8.230 nan 0.000 0.432 197 A N 0.352 123.107 122.820 -0.108 0.000 1.933 197 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 197 A C 2.447 180.038 177.584 0.011 0.000 1.175 197 A CA 2.304 54.316 52.037 -0.042 0.000 0.628 197 A CB -0.980 17.937 19.000 -0.139 0.000 0.814 197 A HN 0.559 nan 8.150 nan 0.000 0.444 198 T N -2.876 111.643 114.554 -0.060 0.000 2.777 198 T HA -0.145 4.204 4.350 -0.001 0.000 0.266 198 T C 1.835 176.542 174.700 0.011 0.000 1.040 198 T CA 2.024 64.135 62.100 0.018 0.000 1.141 198 T CB -1.163 67.700 68.868 -0.009 0.000 0.868 198 T HN 0.346 nan 8.240 nan 0.000 0.444 199 T N 1.053 115.607 114.554 0.000 0.000 2.652 199 T HA -0.178 4.171 4.350 -0.001 0.000 0.267 199 T C 1.825 176.557 174.700 0.054 0.000 1.039 199 T CA 1.895 64.004 62.100 0.014 0.000 1.153 199 T CB -0.684 68.186 68.868 0.004 0.000 0.863 199 T HN 0.629 nan 8.240 nan 0.000 0.428 200 H N 0.917 119.966 119.070 -0.036 0.000 2.387 200 H HA 0.047 4.602 4.556 -0.001 0.000 0.299 200 H C 1.990 177.302 175.328 -0.026 0.000 1.090 200 H CA 0.963 56.994 56.048 -0.028 0.000 1.332 200 H CB -0.631 29.114 29.762 -0.028 0.000 1.386 200 H HN 0.187 nan 8.280 nan 0.000 0.516 201 L N -0.126 121.037 121.223 -0.101 0.000 2.131 201 L HA -0.092 4.247 4.340 -0.001 0.000 0.210 201 L C 2.170 178.932 176.870 -0.180 0.000 1.092 201 L CA 1.703 56.437 54.840 -0.176 0.000 0.759 201 L CB -0.909 41.115 42.059 -0.058 0.000 0.903 201 L HN 0.195 nan 8.230 nan 0.000 0.435 202 S N -1.010 114.626 115.700 -0.107 0.000 2.355 202 S HA -0.165 4.304 4.470 -0.001 0.000 0.222 202 S C 1.778 176.326 174.600 -0.086 0.000 1.031 202 S CA 1.654 59.799 58.200 -0.093 0.000 0.993 202 S CB -0.570 62.602 63.200 -0.047 0.000 0.859 202 S HN 0.582 nan 8.310 nan 0.000 0.453 203 T N 2.965 117.480 114.554 -0.065 0.000 2.607 203 T HA -0.094 4.255 4.350 -0.001 0.000 0.267 203 T C 1.895 176.548 174.700 -0.079 0.000 1.049 203 T CA 1.270 63.346 62.100 -0.041 0.000 1.162 203 T CB -0.345 68.529 68.868 0.011 0.000 0.863 203 T HN 0.194 nan 8.240 nan 0.000 0.424 204 M N 0.783 120.282 119.600 -0.168 0.000 2.108 204 M HA -0.080 4.399 4.480 -0.001 0.000 0.261 204 M C 2.485 178.708 176.300 -0.128 0.000 1.066 204 M CA 1.194 56.396 55.300 -0.164 0.000 1.107 204 M CB -1.227 31.215 32.600 -0.264 0.000 1.356 204 M HN 0.150 nan 8.290 nan 0.000 0.406 205 V N -0.146 119.655 119.914 -0.190 0.000 2.407 205 V HA -0.257 3.862 4.120 -0.001 0.000 0.248 205 V C 2.430 178.504 176.094 -0.032 0.000 1.055 205 V CA 1.568 63.736 62.300 -0.220 0.000 1.049 205 V CB -0.637 30.957 31.823 -0.382 0.000 0.662 205 V HN 0.451 nan 8.190 nan 0.000 0.455 206 R N 0.075 120.562 120.500 -0.023 0.000 2.075 206 R HA -0.067 4.272 4.340 -0.001 0.000 0.232 206 R C 2.512 178.848 176.300 0.061 0.000 1.126 206 R CA 1.342 57.461 56.100 0.032 0.000 0.963 206 R CB -0.660 29.649 30.300 0.017 0.000 0.858 206 R HN 0.512 nan 8.270 nan 0.000 0.435 207 A N 0.923 123.767 122.820 0.040 0.000 1.903 207 A HA -0.183 4.137 4.320 -0.001 0.000 0.219 207 A C 2.365 180.008 177.584 0.099 0.000 1.191 207 A CA 1.890 53.962 52.037 0.058 0.000 0.638 207 A CB -0.774 18.247 19.000 0.035 0.000 0.823 207 A HN 0.142 nan 8.150 nan 0.000 0.451 208 V N -0.099 119.887 119.914 0.119 0.000 2.427 208 V HA -0.242 3.877 4.120 -0.001 0.000 0.248 208 V C 2.394 178.631 176.094 0.238 0.000 1.051 208 V CA 1.862 64.280 62.300 0.196 0.000 1.048 208 V CB -0.662 31.331 31.823 0.284 0.000 0.666 208 V HN 0.569 nan 8.190 nan 0.000 0.456 209 I N 0.616 121.321 120.570 0.224 0.000 2.163 209 I HA -0.280 3.889 4.170 -0.001 0.000 0.243 209 I C 2.406 178.650 176.117 0.212 0.000 1.085 209 I CA 2.191 63.618 61.300 0.212 0.000 1.347 209 I CB -0.431 37.671 38.000 0.171 0.000 1.044 209 I HN 0.412 nan 8.210 nan 0.000 0.408 210 N N 0.884 119.683 118.700 0.166 0.000 2.080 210 N HA -0.145 4.595 4.740 -0.001 0.000 0.189 210 N C 1.889 177.493 175.510 0.156 0.000 1.036 210 N CA 1.597 54.734 53.050 0.145 0.000 0.846 210 N CB -0.171 38.377 38.487 0.103 0.000 1.015 210 N HN 0.285 nan 8.380 nan 0.000 0.423 211 A N -0.305 122.606 122.820 0.152 0.000 1.915 211 A HA -0.255 4.064 4.320 -0.001 0.000 0.220 211 A C 2.258 179.950 177.584 0.179 0.000 1.198 211 A CA 1.883 54.006 52.037 0.143 0.000 0.647 211 A CB -1.471 17.616 19.000 0.145 0.000 0.825 211 A HN 0.648 nan 8.150 nan 0.000 0.456 212 Y N 0.046 120.418 120.300 0.121 0.000 2.153 212 Y HA -0.058 4.491 4.550 -0.001 0.000 0.289 212 Y C 2.073 178.103 175.900 0.215 0.000 1.127 212 Y CA 1.804 59.992 58.100 0.146 0.000 1.131 212 Y CB -0.228 38.300 38.460 0.114 0.000 0.995 212 Y HN 0.202 nan 8.280 nan 0.000 0.505 213 L N -0.246 121.201 121.223 0.374 0.000 2.131 213 L HA -0.234 4.105 4.340 -0.001 0.000 0.210 213 L C 2.193 179.231 176.870 0.279 0.000 1.092 213 L CA 1.081 56.127 54.840 0.342 0.000 0.759 213 L CB -0.485 41.752 42.059 0.295 0.000 0.903 213 L HN 0.337 nan 8.230 nan 0.000 0.435 214 L N -0.772 120.546 121.223 0.158 0.000 2.313 214 L HA -0.067 4.273 4.340 -0.001 0.000 0.214 214 L C 1.541 178.404 176.870 -0.011 0.000 1.119 214 L CA 0.698 55.584 54.840 0.077 0.000 0.809 214 L CB -0.225 41.866 42.059 0.054 0.000 0.933 214 L HN 0.355 nan 8.230 nan 0.000 0.449 215 N N -0.844 117.836 118.700 -0.034 0.000 2.171 215 N HA -0.024 4.715 4.740 -0.001 0.000 0.212 215 N C 1.507 176.881 175.510 -0.226 0.000 1.184 215 N CA 0.006 52.980 53.050 -0.128 0.000 0.888 215 N CB 0.403 38.849 38.487 -0.068 0.000 1.038 215 N HN 0.491 nan 8.380 nan 0.000 0.517 216 W N 1.766 122.845 121.300 -0.369 0.000 2.374 216 W HA 0.008 4.667 4.660 -0.001 0.000 0.288 216 W C 1.218 177.577 176.519 -0.266 0.000 1.218 216 W CA 0.343 57.384 57.345 -0.506 0.000 1.245 216 W CB -0.669 28.378 29.460 -0.689 0.000 1.126 216 W HN -0.093 nan 8.180 nan 0.000 0.545 217 K N 1.027 120.761 120.400 -1.110 0.000 2.032 217 K HA -0.155 4.164 4.320 -0.001 0.000 0.209 217 K C 2.247 178.561 176.600 -0.476 0.000 1.048 217 K CA 2.014 57.648 56.287 -1.087 0.000 0.927 217 K CB -0.178 31.671 32.500 -1.085 0.000 0.712 217 K HN 0.011 nan 8.250 nan 0.000 0.441 218 K N 0.390 120.577 120.400 -0.355 0.000 2.365 218 K HA 0.035 4.354 4.320 -0.001 0.000 0.197 218 K C 1.848 178.357 176.600 -0.151 0.000 1.042 218 K CA 0.367 56.522 56.287 -0.219 0.000 0.987 218 K CB 0.177 32.566 32.500 -0.185 0.000 0.779 218 K HN 0.135 nan 8.250 nan 0.000 0.484 219 L N 0.774 121.917 121.223 -0.133 0.000 2.141 219 L HA -0.157 4.183 4.340 -0.001 0.000 0.209 219 L C 1.993 178.851 176.870 -0.020 0.000 1.094 219 L CA 0.681 55.483 54.840 -0.063 0.000 0.763 219 L CB -0.281 41.755 42.059 -0.037 0.000 0.908 219 L HN 0.138 nan 8.230 nan 0.000 0.437 220 I N -1.365 119.201 120.570 -0.007 0.000 2.385 220 I HA -0.039 4.130 4.170 -0.001 0.000 0.244 220 I C 0.903 177.012 176.117 -0.013 0.000 1.089 220 I CA 0.904 62.223 61.300 0.031 0.000 1.410 220 I CB -0.593 37.470 38.000 0.105 0.000 1.117 220 I HN 0.211 nan 8.210 nan 0.000 0.429 221 Q N 2.026 121.787 119.800 -0.065 0.000 2.571 221 Q HA 0.277 4.617 4.340 -0.001 0.000 0.243 221 Q C -1.898 174.030 176.000 -0.121 0.000 1.055 221 Q CA -1.747 54.006 55.803 -0.083 0.000 0.815 221 Q CB 1.277 29.956 28.738 -0.098 0.000 1.151 221 Q HN 0.232 nan 8.270 nan 0.000 0.519 222 P HA 0.064 nan 4.420 nan 0.000 0.249 222 P C -0.261 176.959 177.300 -0.133 0.000 1.229 222 P CA 0.338 63.368 63.100 -0.117 0.000 0.788 222 P CB 0.747 32.387 31.700 -0.100 0.000 1.072 223 R N -1.405 118.991 120.500 -0.173 0.000 2.626 223 R HA 0.526 4.865 4.340 -0.001 0.000 0.274 223 R C -0.858 175.213 176.300 -0.382 0.000 1.031 223 R CA -0.413 55.539 56.100 -0.245 0.000 0.898 223 R CB 1.882 32.034 30.300 -0.247 0.000 1.222 223 R HN -0.238 nan 8.270 nan 0.000 0.455 224 T N 2.182 116.535 114.554 -0.336 0.000 2.797 224 T HA 0.279 4.628 4.350 -0.001 0.000 0.279 224 T C -0.457 174.058 174.700 -0.308 0.000 0.991 224 T CA -0.697 61.201 62.100 -0.337 0.000 0.979 224 T CB 0.693 69.463 68.868 -0.164 0.000 0.943 224 T HN 0.402 nan 8.240 nan 0.000 0.444 225 H N 4.231 123.289 119.070 -0.019 0.000 2.923 225 H HA 0.210 4.766 4.556 -0.001 0.000 0.251 225 H C 0.299 175.627 175.328 -0.001 0.000 1.741 225 H CA -0.421 55.619 56.048 -0.012 0.000 1.387 225 H CB -0.497 29.256 29.762 -0.016 0.000 1.740 225 H HN 0.453 nan 8.280 nan 0.000 0.544 226 L N 0.103 121.367 121.223 0.067 0.000 2.325 226 L HA 0.257 4.597 4.340 -0.001 0.000 0.284 226 L C 0.173 177.106 176.870 0.106 0.000 1.089 226 L CA -0.624 54.256 54.840 0.066 0.000 0.836 226 L CB 0.569 42.651 42.059 0.037 0.000 1.184 226 L HN 0.141 nan 8.230 nan 0.000 0.444 227 D N 1.700 122.165 120.400 0.107 0.000 2.463 227 D HA 0.061 4.701 4.640 -0.001 0.000 0.224 227 D C 1.008 177.415 176.300 0.179 0.000 1.174 227 D CA -0.326 53.763 54.000 0.149 0.000 0.829 227 D CB 0.460 41.310 40.800 0.084 0.000 0.993 227 D HN 0.372 nan 8.370 nan 0.000 0.497 228 V N 0.027 120.012 119.914 0.120 0.000 3.461 228 V HA 0.009 4.128 4.120 -0.001 0.000 0.267 228 V C 1.868 177.972 176.094 0.017 0.000 1.186 228 V CA 0.715 63.051 62.300 0.060 0.000 1.154 228 V CB -0.610 31.230 31.823 0.028 0.000 0.802 228 V HN 0.365 nan 8.190 nan 0.000 0.474 229 L N -1.638 119.578 121.223 -0.012 0.000 2.513 229 L HA 0.245 4.584 4.340 -0.001 0.000 0.222 229 L C 0.367 177.012 176.870 -0.375 0.000 1.096 229 L CA 0.419 55.105 54.840 -0.256 0.000 0.857 229 L CB -0.037 41.739 42.059 -0.471 0.000 1.026 229 L HN 0.307 nan 8.230 nan 0.000 0.469 230 Y N -0.626 119.675 120.300 0.001 0.000 2.468 230 Y HA 0.672 5.222 4.550 -0.001 0.000 0.342 230 Y C 0.262 176.162 175.900 0.000 0.000 1.021 230 Y CA -0.828 57.272 58.100 0.001 0.000 1.079 230 Y CB 1.642 40.103 38.460 0.002 0.000 1.226 230 Y HN -0.145 nan 8.280 nan 0.000 0.460 231 R N 0.000 120.591 120.500 0.151 0.000 2.786 231 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 231 R CA 0.000 56.151 56.100 0.086 0.000 0.921 231 R CB 0.000 30.327 30.300 0.045 0.000 0.687 231 R HN 0.000 nan 8.270 nan 0.000 0.535