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 2aw4_1_C DATA FIRST_RESID 3 DATA SEQUENCE VKCKPTSPGR RHVVKVVNPE LHKGKPFAPL LEKNSKSGGR NNNGRITTRH DATA SEQUENCE IGGGHKQAYR IVDFKRNKDG IPAVVERLEY DPNRSANIAL VLYKDGERRY DATA SEQUENCE ILAPKGLKAG DQIQSGVDAA IKPGNTLPMR NIPVGSTVHN VEMKPGKGGQ DATA SEQUENCE LARSAGTYVQ IVARDGAYVT LRLRSGEMRK VEADCRATLG EVGNAEHMLR DATA SEQUENCE VLGKAGAARW RGVRPTVRGT AMNPVDHPHG GGEGRNFGKH PVTPWGVQTK DATA SEQUENCE GKKTRSNKRT DKFIVRR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.076 176.094 -0.030 0.000 1.182 3 V CA 0.000 62.280 62.300 -0.034 0.000 1.235 3 V CB 0.000 31.799 31.823 -0.041 0.000 1.184 4 K N -1.874 118.507 120.400 -0.030 0.000 2.524 4 K HA 0.428 4.748 4.320 0.000 0.000 0.181 4 K C -0.386 176.200 176.600 -0.024 0.000 1.665 4 K CA 0.171 56.443 56.287 -0.025 0.000 1.037 4 K CB 0.032 32.518 32.500 -0.023 0.000 1.476 4 K HN 0.680 nan 8.250 nan 0.000 0.583 5 C N 0.767 120.049 119.300 -0.029 0.000 3.256 5 C HA 0.603 5.063 4.460 0.000 0.000 0.361 5 C C -1.244 173.725 174.990 -0.035 0.000 1.665 5 C CA -1.070 57.932 59.018 -0.027 0.000 1.445 5 C CB 1.493 29.219 27.740 -0.023 0.000 2.144 5 C HN 0.171 nan 8.230 nan 0.000 0.448 6 K N 1.597 121.978 120.400 -0.032 0.000 2.292 6 K HA 0.611 4.931 4.320 0.000 0.000 0.257 6 K C -2.699 173.867 176.600 -0.057 0.000 0.940 6 K CA -0.611 55.652 56.287 -0.039 0.000 0.811 6 K CB 1.641 34.129 32.500 -0.021 0.000 1.120 6 K HN 0.598 nan 8.250 nan 0.000 0.428 7 P HA 0.185 nan 4.420 nan 0.000 0.292 7 P C -0.456 176.779 177.300 -0.108 0.000 1.300 7 P CA -0.489 62.558 63.100 -0.088 0.000 0.900 7 P CB 1.113 32.760 31.700 -0.087 0.000 1.139 8 T N -1.058 113.448 114.554 -0.080 0.000 2.795 8 T HA 0.203 4.553 4.350 0.000 0.000 0.314 8 T C 0.591 175.234 174.700 -0.095 0.000 1.069 8 T CA -0.522 61.531 62.100 -0.078 0.000 1.071 8 T CB -0.242 68.593 68.868 -0.055 0.000 0.988 8 T HN 0.503 nan 8.240 nan 0.000 0.543 9 S N 1.273 116.920 115.700 -0.089 0.000 2.422 9 S HA 0.473 4.943 4.470 0.000 0.000 0.308 9 S C -2.537 172.023 174.600 -0.067 0.000 1.097 9 S CA -1.317 56.827 58.200 -0.093 0.000 1.099 9 S CB -0.026 63.118 63.200 -0.093 0.000 0.976 9 S HN 0.588 nan 8.310 nan 0.000 0.471 10 P HA 0.241 nan 4.420 nan 0.000 0.269 10 P C -0.010 177.268 177.300 -0.036 0.000 1.200 10 P CA 0.187 63.260 63.100 -0.045 0.000 0.779 10 P CB 0.263 31.937 31.700 -0.044 0.000 0.841 11 G N 1.420 110.205 108.800 -0.026 0.000 2.954 11 G HA2 0.276 4.236 3.960 0.000 0.000 0.290 11 G HA3 0.276 4.236 3.960 0.000 0.000 0.290 11 G C -0.551 174.344 174.900 -0.008 0.000 1.574 11 G CA -0.631 44.458 45.100 -0.018 0.000 1.088 11 G HN 0.301 nan 8.290 nan 0.000 0.557 12 R N 1.039 121.538 120.500 -0.001 0.000 2.619 12 R HA 0.069 4.409 4.340 0.000 0.000 0.268 12 R C 0.677 176.992 176.300 0.026 0.000 0.990 12 R CA 0.041 56.147 56.100 0.010 0.000 1.092 12 R CB 0.855 31.163 30.300 0.014 0.000 0.935 12 R HN 0.705 nan 8.270 nan 0.000 0.415 13 R N 1.363 121.883 120.500 0.033 0.000 2.457 13 R HA 0.083 4.423 4.340 0.000 0.000 0.284 13 R C -0.480 175.885 176.300 0.108 0.000 1.024 13 R CA -0.696 55.438 56.100 0.056 0.000 1.025 13 R CB 0.727 31.050 30.300 0.037 0.000 1.063 13 R HN 0.499 nan 8.270 nan 0.000 0.493 14 H N 2.640 121.705 119.070 -0.009 0.000 3.282 14 H HA 0.007 4.563 4.556 0.000 0.000 0.242 14 H C 0.036 175.359 175.328 -0.008 0.000 0.880 14 H CA 0.441 56.484 56.048 -0.008 0.000 1.392 14 H CB 0.228 29.985 29.762 -0.008 0.000 1.525 14 H HN 0.510 nan 8.280 nan 0.000 0.515 15 V N 3.766 123.638 119.914 -0.070 0.000 3.161 15 V HA 0.032 4.152 4.120 0.000 0.000 0.228 15 V C 0.106 176.122 176.094 -0.129 0.000 1.415 15 V CA 0.341 62.592 62.300 -0.081 0.000 1.285 15 V CB 0.825 32.631 31.823 -0.029 0.000 1.100 15 V HN 0.434 nan 8.190 nan 0.000 0.478 16 V N 1.441 121.283 119.914 -0.120 0.000 3.076 16 V HA 0.334 4.454 4.120 0.000 0.000 0.374 16 V C -0.758 175.284 176.094 -0.087 0.000 1.303 16 V CA -0.857 61.379 62.300 -0.106 0.000 1.602 16 V CB 0.418 32.206 31.823 -0.059 0.000 1.167 16 V HN 0.683 nan 8.190 nan 0.000 0.596 17 K N -0.031 120.286 120.400 -0.138 0.000 5.294 17 K HA -0.147 4.173 4.320 0.000 0.000 0.344 17 K C -0.570 176.047 176.600 0.027 0.000 0.909 17 K CA 0.485 56.756 56.287 -0.027 0.000 1.081 17 K CB -0.933 31.557 32.500 -0.017 0.000 1.814 17 K HN 0.405 nan 8.250 nan 0.000 0.407 18 V N 1.416 121.378 119.914 0.080 0.000 2.789 18 V HA 0.740 4.860 4.120 0.000 0.000 0.311 18 V C 0.281 176.422 176.094 0.078 0.000 1.073 18 V CA -0.978 61.360 62.300 0.062 0.000 0.921 18 V CB 2.307 34.154 31.823 0.040 0.000 1.009 18 V HN 0.277 nan 8.190 nan 0.000 0.426 19 V N 0.861 120.801 119.914 0.043 0.000 3.076 19 V HA 0.508 4.628 4.120 0.000 0.000 0.311 19 V C -0.320 175.781 176.094 0.012 0.000 1.346 19 V CA -1.368 60.949 62.300 0.028 0.000 1.056 19 V CB 2.079 33.916 31.823 0.024 0.000 1.093 19 V HN 0.843 nan 8.190 nan 0.000 0.468 20 N N 2.426 121.127 118.700 0.002 0.000 2.167 20 N HA 0.005 4.745 4.740 0.000 0.000 0.258 20 N C -1.905 173.601 175.510 -0.006 0.000 1.241 20 N CA 0.069 53.114 53.050 -0.007 0.000 0.829 20 N CB 0.461 38.941 38.487 -0.011 0.000 1.072 20 N HN 0.501 nan 8.380 nan 0.000 0.466 21 P HA 0.228 nan 4.420 nan 0.000 0.187 21 P C -0.984 176.297 177.300 -0.032 0.000 1.067 21 P CA 0.473 63.561 63.100 -0.021 0.000 0.882 21 P CB 0.702 32.386 31.700 -0.027 0.000 0.734 22 E N -1.021 119.146 120.200 -0.055 0.000 7.510 22 E HA 0.162 4.512 4.350 0.000 0.000 0.207 22 E C -1.745 174.787 176.600 -0.114 0.000 0.880 22 E CA -0.091 56.261 56.400 -0.080 0.000 1.680 22 E CB -1.473 28.200 29.700 -0.046 0.000 0.894 22 E HN 0.266 nan 8.360 nan 0.000 0.263 23 L N 1.557 122.699 121.223 -0.135 0.000 2.612 23 L HA 0.715 5.055 4.340 0.000 0.000 0.256 23 L C -0.170 176.613 176.870 -0.145 0.000 0.949 23 L CA -0.768 53.998 54.840 -0.124 0.000 0.867 23 L CB 1.274 43.279 42.059 -0.090 0.000 1.417 23 L HN 0.526 nan 8.230 nan 0.000 0.414 24 H N 0.683 119.666 119.070 -0.144 0.000 2.523 24 H HA 0.372 4.928 4.556 0.000 0.000 0.317 24 H C 0.213 175.489 175.328 -0.086 0.000 1.511 24 H CA -0.117 55.852 56.048 -0.132 0.000 1.499 24 H CB 1.864 31.579 29.762 -0.079 0.000 1.742 24 H HN 0.829 nan 8.280 nan 0.000 0.750 25 K N -0.147 120.382 120.400 0.215 0.000 2.103 25 K HA 0.077 4.397 4.320 0.000 0.000 0.204 25 K C -0.072 176.597 176.600 0.115 0.000 1.052 25 K CA 1.161 57.527 56.287 0.131 0.000 0.945 25 K CB -0.218 32.393 32.500 0.185 0.000 0.722 25 K HN 0.803 nan 8.250 nan 0.000 0.443 26 G N -0.644 108.247 108.800 0.153 0.000 2.329 26 G HA2 0.240 4.200 3.960 0.000 0.000 0.308 26 G HA3 0.240 4.200 3.960 0.000 0.000 0.308 26 G C -1.347 173.537 174.900 -0.028 0.000 1.587 26 G CA -0.587 44.538 45.100 0.042 0.000 0.978 26 G HN 0.008 nan 8.290 nan 0.000 0.685 27 K N 0.228 120.580 120.400 -0.079 0.000 2.761 27 K HA 0.387 4.707 4.320 0.000 0.000 0.196 27 K C -2.531 173.984 176.600 -0.141 0.000 1.134 27 K CA -1.168 55.031 56.287 -0.147 0.000 1.082 27 K CB 1.381 33.731 32.500 -0.250 0.000 0.768 27 K HN 0.337 nan 8.250 nan 0.000 0.475 28 P HA -0.218 nan 4.420 nan 0.000 0.169 28 P C -1.050 176.447 177.300 0.328 0.000 0.878 28 P CA 1.378 64.537 63.100 0.098 0.000 0.999 28 P CB -0.543 31.215 31.700 0.097 0.000 1.234 29 F N -1.791 118.180 119.950 0.034 0.000 2.593 29 F HA 0.417 4.944 4.527 0.000 0.000 0.325 29 F C -0.827 175.001 175.800 0.046 0.000 1.073 29 F CA -0.579 57.443 58.000 0.038 0.000 0.858 29 F CB -0.381 38.643 39.000 0.040 0.000 3.200 29 F HN -0.016 nan 8.300 nan 0.000 0.335 30 A N 0.445 123.441 122.820 0.294 0.000 2.585 30 A HA 0.710 5.031 4.320 0.000 0.000 0.266 30 A C -2.494 175.234 177.584 0.239 0.000 1.178 30 A CA 0.016 52.142 52.037 0.149 0.000 0.966 30 A CB -0.325 18.735 19.000 0.100 0.000 1.170 30 A HN 0.635 nan 8.150 nan 0.000 0.558 31 P HA 0.476 nan 4.420 nan 0.000 0.192 31 P C -0.096 177.457 177.300 0.421 0.000 1.709 31 P CA -0.574 62.750 63.100 0.373 0.000 1.284 31 P CB -0.181 31.638 31.700 0.198 0.000 1.895 32 L N -1.612 119.970 121.223 0.599 0.000 2.218 32 L HA -0.289 4.051 4.340 0.000 0.000 0.365 32 L C 0.187 177.206 176.870 0.248 0.000 1.198 32 L CA 0.688 55.846 54.840 0.531 0.000 1.228 32 L CB -0.966 41.412 42.059 0.532 0.000 0.703 32 L HN 0.175 nan 8.230 nan 0.000 0.396 33 L N -0.707 120.649 121.223 0.223 0.000 2.714 33 L HA 0.197 4.537 4.340 0.000 0.000 0.184 33 L C 1.593 178.505 176.870 0.069 0.000 1.317 33 L CA 0.961 55.851 54.840 0.083 0.000 2.279 33 L CB 0.133 42.227 42.059 0.058 0.000 2.140 33 L HN 1.174 nan 8.230 nan 0.000 1.029 34 E N -1.420 118.817 120.200 0.062 0.000 2.370 34 E HA 0.029 4.379 4.350 0.000 0.000 0.195 34 E C -0.152 176.457 176.600 0.015 0.000 1.001 34 E CA -0.222 56.198 56.400 0.034 0.000 1.531 34 E CB -0.326 29.382 29.700 0.014 0.000 2.982 34 E HN 0.091 nan 8.360 nan 0.000 1.057 35 K N 3.103 123.521 120.400 0.030 0.000 2.165 35 K HA 0.268 4.588 4.320 0.000 0.000 0.270 35 K C -0.399 176.167 176.600 -0.056 0.000 1.091 35 K CA 0.348 56.640 56.287 0.009 0.000 1.019 35 K CB -0.764 31.766 32.500 0.051 0.000 1.101 35 K HN 0.399 nan 8.250 nan 0.000 0.397 36 N N -0.441 118.213 118.700 -0.077 0.000 2.961 36 N HA 0.171 4.911 4.740 0.000 0.000 0.245 36 N C -0.793 174.673 175.510 -0.072 0.000 1.404 36 N CA -0.828 52.144 53.050 -0.130 0.000 0.880 36 N CB 1.255 39.619 38.487 -0.204 0.000 1.461 36 N HN 0.360 nan 8.380 nan 0.000 0.510 37 S N 0.197 115.855 115.700 -0.070 0.000 2.666 37 S HA 0.320 4.790 4.470 0.000 0.000 0.230 37 S C 0.831 175.420 174.600 -0.019 0.000 1.146 37 S CA 0.388 58.566 58.200 -0.038 0.000 1.162 37 S CB 0.573 63.751 63.200 -0.036 0.000 1.085 37 S HN 0.835 nan 8.310 nan 0.000 0.514 38 K N -0.528 119.864 120.400 -0.012 0.000 2.474 38 K HA 0.501 4.821 4.320 0.000 0.000 0.204 38 K C 0.135 176.733 176.600 -0.003 0.000 1.220 38 K CA 0.446 56.731 56.287 -0.003 0.000 0.966 38 K CB -0.012 32.485 32.500 -0.004 0.000 1.049 38 K HN 0.737 nan 8.250 nan 0.000 0.554 39 S N -0.941 114.754 115.700 -0.007 0.000 3.235 39 S HA -0.033 4.437 4.470 0.000 0.000 0.853 39 S C 0.501 175.098 174.600 -0.005 0.000 1.080 39 S CA -0.052 58.145 58.200 -0.006 0.000 1.163 39 S CB -1.106 62.094 63.200 0.000 0.000 0.812 39 S HN 0.836 nan 8.310 nan 0.000 0.260 40 G N 2.574 111.372 108.800 -0.003 0.000 2.441 40 G HA2 0.575 4.535 3.960 0.000 0.000 0.258 40 G HA3 0.575 4.535 3.960 0.000 0.000 0.258 40 G C 1.093 175.993 174.900 -0.001 0.000 1.487 40 G CA 0.432 45.531 45.100 -0.001 0.000 1.058 40 G HN 1.588 nan 8.290 nan 0.000 0.552 41 G N -1.623 107.179 108.800 0.004 0.000 2.443 41 G HA2 0.338 4.298 3.960 0.000 0.000 0.188 41 G HA3 0.338 4.298 3.960 0.000 0.000 0.188 41 G C 0.665 175.573 174.900 0.014 0.000 1.654 41 G CA -0.021 45.085 45.100 0.010 0.000 0.685 41 G HN 0.584 nan 8.290 nan 0.000 0.694 42 R N 0.297 120.806 120.500 0.015 0.000 2.719 42 R HA 0.407 4.747 4.340 0.000 0.000 0.233 42 R C -1.173 175.128 176.300 0.003 0.000 1.257 42 R CA -0.633 55.472 56.100 0.008 0.000 1.109 42 R CB 1.110 31.418 30.300 0.013 0.000 1.447 42 R HN 0.333 nan 8.270 nan 0.000 0.537 43 N N 1.097 119.797 118.700 -0.001 0.000 2.469 43 N HA 0.227 4.967 4.740 0.000 0.000 0.253 43 N C -1.896 173.621 175.510 0.011 0.000 0.970 43 N CA -0.246 52.806 53.050 0.003 0.000 0.940 43 N CB 0.553 39.038 38.487 -0.002 0.000 1.128 43 N HN 0.587 nan 8.380 nan 0.000 0.503 44 N N 1.455 120.163 118.700 0.013 0.000 3.452 44 N HA 0.223 4.963 4.740 0.000 0.000 0.231 44 N C -2.235 173.282 175.510 0.013 0.000 1.264 44 N CA -0.703 52.356 53.050 0.016 0.000 0.928 44 N CB 0.835 39.332 38.487 0.016 0.000 1.547 44 N HN 0.575 nan 8.380 nan 0.000 0.509 45 N N 0.817 119.524 118.700 0.012 0.000 2.682 45 N HA 0.361 5.102 4.740 0.000 0.000 0.252 45 N C -0.381 175.133 175.510 0.007 0.000 1.081 45 N CA 0.114 53.169 53.050 0.008 0.000 0.844 45 N CB 0.683 39.174 38.487 0.007 0.000 1.167 45 N HN 0.781 nan 8.380 nan 0.000 0.523 46 G N 3.499 112.303 108.800 0.007 0.000 2.216 46 G HA2 -0.240 3.720 3.960 0.000 0.000 0.263 46 G HA3 -0.240 3.720 3.960 0.000 0.000 0.263 46 G C 0.296 175.200 174.900 0.006 0.000 0.837 46 G CA 1.129 46.232 45.100 0.006 0.000 1.227 46 G HN 0.855 nan 8.290 nan 0.000 0.407 47 R N -1.263 119.242 120.500 0.008 0.000 4.101 47 R HA -0.154 4.186 4.340 0.000 0.000 0.078 47 R C 0.914 177.220 176.300 0.010 0.000 0.289 47 R CA 0.003 56.108 56.100 0.008 0.000 0.569 47 R CB -1.162 29.141 30.300 0.006 0.000 0.977 47 R HN 0.567 nan 8.270 nan 0.000 0.568 48 I N 2.976 123.552 120.570 0.010 0.000 3.110 48 I HA -0.152 4.018 4.170 0.000 0.000 0.305 48 I C 2.136 178.264 176.117 0.018 0.000 1.232 48 I CA 1.113 62.421 61.300 0.013 0.000 1.431 48 I CB -0.469 37.537 38.000 0.010 0.000 1.320 48 I HN 0.679 nan 8.210 nan 0.000 0.583 49 T N 3.358 117.927 114.554 0.024 0.000 2.544 49 T HA -0.188 4.162 4.350 0.000 0.000 0.264 49 T C 0.581 175.304 174.700 0.038 0.000 1.096 49 T CA 2.101 64.222 62.100 0.035 0.000 1.181 49 T CB -0.302 68.596 68.868 0.051 0.000 0.864 49 T HN 0.850 nan 8.240 nan 0.000 0.415 50 T N 1.219 115.800 114.554 0.045 0.000 0.549 50 T HA -0.072 4.278 4.350 0.000 0.000 0.773 50 T C -0.403 174.338 174.700 0.069 0.000 0.992 50 T CA 0.289 62.417 62.100 0.046 0.000 4.072 50 T CB -0.479 68.405 68.868 0.026 0.000 2.300 50 T HN 0.962 nan 8.240 nan 0.000 0.397 51 R N 0.938 121.497 120.500 0.097 0.000 2.557 51 R HA -0.187 4.153 4.340 0.000 0.000 0.289 51 R C 0.422 176.793 176.300 0.117 0.000 1.001 51 R CA 1.354 57.524 56.100 0.117 0.000 0.869 51 R CB -1.935 28.399 30.300 0.057 0.000 2.320 51 R HN 0.996 nan 8.270 nan 0.000 0.517 52 H N 1.962 121.055 119.070 0.038 0.000 2.935 52 H HA 0.355 4.911 4.556 0.000 0.000 0.376 52 H C 0.919 176.259 175.328 0.021 0.000 1.307 52 H CA 0.349 56.414 56.048 0.028 0.000 1.442 52 H CB 0.410 30.194 29.762 0.036 0.000 1.427 52 H HN 0.553 nan 8.280 nan 0.000 0.615 53 I N -1.446 119.136 120.570 0.020 0.000 8.588 53 I HA 0.005 4.175 4.170 0.000 0.000 0.130 53 I C 0.395 176.471 176.117 -0.067 0.000 1.859 53 I CA 1.513 62.772 61.300 -0.069 0.000 2.037 53 I CB -0.894 37.004 38.000 -0.170 0.000 3.859 53 I HN 1.319 nan 8.210 nan 0.000 0.169 54 G N 3.165 111.907 108.800 -0.095 0.000 2.944 54 G HA2 0.705 4.665 3.960 0.000 0.000 0.471 54 G HA3 0.705 4.665 3.960 0.000 0.000 0.471 54 G C -0.515 174.309 174.900 -0.126 0.000 1.388 54 G CA -0.191 44.852 45.100 -0.095 0.000 1.087 54 G HN 2.006 nan 8.290 nan 0.000 0.596 55 G N -0.197 108.494 108.800 -0.181 0.000 2.474 55 G HA2 0.939 4.899 3.960 0.000 0.000 0.234 55 G HA3 0.939 4.899 3.960 0.000 0.000 0.234 55 G C 0.736 175.478 174.900 -0.263 0.000 1.204 55 G CA 1.345 46.313 45.100 -0.221 0.000 0.939 55 G HN 2.776 nan 8.290 nan 0.000 0.491 56 G N -1.025 107.544 108.800 -0.385 0.000 2.880 56 G HA2 -0.036 3.924 3.960 0.000 0.000 0.686 56 G HA3 -0.036 3.924 3.960 0.000 0.000 0.686 56 G C -0.015 174.879 174.900 -0.011 0.000 1.505 56 G CA 0.535 45.443 45.100 -0.320 0.000 1.057 56 G HN 0.902 nan 8.290 nan 0.000 0.599 57 H N 0.835 119.893 119.070 -0.019 0.000 2.560 57 H HA 0.512 5.068 4.556 0.000 0.000 0.266 57 H C 0.942 176.278 175.328 0.013 0.000 1.585 57 H CA 0.053 56.107 56.048 0.010 0.000 1.570 57 H CB 0.388 30.175 29.762 0.043 0.000 1.687 57 H HN 0.880 nan 8.280 nan 0.000 0.837 58 K N 0.695 121.177 120.400 0.136 0.000 6.865 58 K HA -0.230 4.090 4.320 0.000 0.000 0.761 58 K C -1.336 175.279 176.600 0.025 0.000 2.274 58 K CA 0.783 57.104 56.287 0.057 0.000 1.700 58 K CB -0.695 31.852 32.500 0.079 0.000 1.937 58 K HN 0.768 nan 8.250 nan 0.000 0.307 59 Q N 1.588 121.385 119.800 -0.004 0.000 2.257 59 Q HA 0.761 5.101 4.340 0.000 0.000 0.423 59 Q C -0.817 175.185 176.000 0.002 0.000 0.482 59 Q CA -0.272 55.529 55.803 -0.003 0.000 1.035 59 Q CB 0.199 28.934 28.738 -0.004 0.000 0.805 59 Q HN 1.561 nan 8.270 nan 0.000 0.382 60 A N -0.616 122.214 122.820 0.017 0.000 6.338 60 A HA -0.071 4.249 4.320 0.000 0.000 0.226 60 A C -1.083 176.581 177.584 0.133 0.000 2.343 60 A CA 0.591 52.657 52.037 0.049 0.000 0.694 60 A CB -1.727 17.299 19.000 0.044 0.000 0.874 60 A HN 1.658 nan 8.150 nan 0.000 0.351 61 Y N -1.030 119.238 120.300 -0.052 0.000 2.758 61 Y HA -0.106 4.444 4.550 0.000 0.000 0.065 61 Y C 1.034 176.875 175.900 -0.098 0.000 1.918 61 Y CA 1.540 59.595 58.100 -0.074 0.000 1.209 61 Y CB -0.353 38.053 38.460 -0.090 0.000 1.864 61 Y HN 0.960 nan 8.280 nan 0.000 0.294 62 R N 3.993 124.402 120.500 -0.152 0.000 2.039 62 R HA 0.231 4.571 4.340 0.000 0.000 0.218 62 R C 0.798 176.902 176.300 -0.327 0.000 1.220 62 R CA 1.856 57.852 56.100 -0.173 0.000 0.993 62 R CB -0.025 30.200 30.300 -0.125 0.000 0.881 62 R HN 0.775 nan 8.270 nan 0.000 0.450 63 I N -1.123 119.187 120.570 -0.433 0.000 9.256 63 I HA -0.312 3.858 4.170 0.000 0.000 0.140 63 I C 0.313 176.192 176.117 -0.396 0.000 1.871 63 I CA 0.836 61.805 61.300 -0.552 0.000 2.039 63 I CB -1.565 35.915 38.000 -0.867 0.000 3.985 63 I HN 0.248 nan 8.210 nan 0.000 0.170 64 V N -2.851 116.820 119.914 -0.406 0.000 3.987 64 V HA 0.718 4.838 4.120 0.000 0.000 0.314 64 V C 0.030 175.858 176.094 -0.444 0.000 1.610 64 V CA 0.130 62.210 62.300 -0.367 0.000 0.898 64 V CB 0.870 32.571 31.823 -0.203 0.000 1.081 64 V HN 1.327 nan 8.190 nan 0.000 0.476 65 D N -0.925 119.255 120.400 -0.366 0.000 10.830 65 D HA -0.141 4.499 4.640 0.000 0.000 0.342 65 D C -1.371 174.610 176.300 -0.532 0.000 3.116 65 D CA 1.322 55.153 54.000 -0.282 0.000 2.688 65 D CB -0.308 40.449 40.800 -0.072 0.000 1.183 65 D HN 0.591 nan 8.370 nan 0.000 0.934 66 F N 1.408 121.360 119.950 0.003 0.000 4.325 66 F HA 0.185 4.712 4.527 0.000 0.000 0.323 66 F C 1.546 177.336 175.800 -0.018 0.000 1.230 66 F CA -0.223 57.766 58.000 -0.019 0.000 0.897 66 F CB -0.375 38.610 39.000 -0.025 0.000 1.899 66 F HN 0.470 nan 8.300 nan 0.000 0.484 67 K N 1.351 121.892 120.400 0.235 0.000 2.405 67 K HA -0.355 3.965 4.320 0.000 0.000 0.220 67 K C -0.387 176.257 176.600 0.072 0.000 0.714 67 K CA 2.412 58.758 56.287 0.099 0.000 1.146 67 K CB -1.027 31.519 32.500 0.077 0.000 0.945 67 K HN 0.614 nan 8.250 nan 0.000 0.655 68 R N 0.490 121.029 120.500 0.065 0.000 2.591 68 R HA -0.054 4.286 4.340 0.000 0.000 0.306 68 R C -0.098 176.209 176.300 0.012 0.000 1.014 68 R CA 0.456 56.583 56.100 0.045 0.000 0.616 68 R CB -1.884 28.451 30.300 0.059 0.000 1.598 68 R HN 0.494 nan 8.270 nan 0.000 0.400 69 N N 1.654 120.352 118.700 -0.003 0.000 2.084 69 N HA -0.107 4.633 4.740 0.000 0.000 0.190 69 N C 0.921 176.403 175.510 -0.047 0.000 1.030 69 N CA 1.172 54.210 53.050 -0.019 0.000 0.849 69 N CB 0.087 38.562 38.487 -0.021 0.000 1.012 69 N HN 0.435 nan 8.380 nan 0.000 0.423 70 K N 0.953 121.300 120.400 -0.088 0.000 2.508 70 K HA -0.095 4.225 4.320 0.000 0.000 0.273 70 K C -0.408 176.124 176.600 -0.112 0.000 0.964 70 K CA 0.612 56.806 56.287 -0.155 0.000 0.948 70 K CB 0.522 32.827 32.500 -0.326 0.000 0.917 70 K HN -0.037 nan 8.250 nan 0.000 0.512 71 D N 0.644 120.978 120.400 -0.110 0.000 3.093 71 D HA 0.240 4.880 4.640 0.000 0.000 0.200 71 D C -0.512 175.767 176.300 -0.034 0.000 1.344 71 D CA -0.128 53.840 54.000 -0.052 0.000 1.133 71 D CB -0.189 40.590 40.800 -0.034 0.000 1.188 71 D HN 0.649 nan 8.370 nan 0.000 0.583 72 G N 0.495 109.287 108.800 -0.013 0.000 2.595 72 G HA2 0.359 4.319 3.960 0.000 0.000 0.287 72 G HA3 0.359 4.319 3.960 0.000 0.000 0.287 72 G C -0.440 174.464 174.900 0.007 0.000 0.660 72 G CA 0.739 45.843 45.100 0.006 0.000 2.101 72 G HN 0.167 nan 8.290 nan 0.000 0.529 73 I N 2.183 122.773 120.570 0.033 0.000 2.627 73 I HA 0.265 4.436 4.170 0.000 0.000 0.288 73 I C -2.527 173.702 176.117 0.188 0.000 1.202 73 I CA -2.005 59.332 61.300 0.061 0.000 1.050 73 I CB 3.099 41.077 38.000 -0.036 0.000 1.264 73 I HN 0.015 nan 8.210 nan 0.000 0.429 74 P HA 0.281 nan 4.420 nan 0.000 0.269 74 P C -0.442 176.924 177.300 0.109 0.000 1.252 74 P CA -0.060 63.113 63.100 0.121 0.000 0.780 74 P CB 0.587 32.323 31.700 0.060 0.000 0.829 75 A N 3.603 126.438 122.820 0.025 0.000 2.287 75 A HA 0.631 4.951 4.320 0.000 0.000 0.273 75 A C -0.424 177.055 177.584 -0.176 0.000 1.091 75 A CA -0.337 51.522 52.037 -0.296 0.000 0.817 75 A CB 0.720 19.428 19.000 -0.486 0.000 1.069 75 A HN 0.354 nan 8.150 nan 0.000 0.492 76 V N 0.901 120.684 119.914 -0.219 0.000 2.668 76 V HA 0.231 4.351 4.120 0.000 0.000 0.304 76 V C -0.427 175.585 176.094 -0.136 0.000 1.071 76 V CA -0.655 61.569 62.300 -0.126 0.000 0.894 76 V CB 1.683 33.453 31.823 -0.089 0.000 1.008 76 V HN 0.660 nan 8.190 nan 0.000 0.425 77 V N 4.305 124.167 119.914 -0.088 0.000 2.425 77 V HA 0.085 4.205 4.120 0.000 0.000 0.276 77 V C 1.457 177.522 176.094 -0.048 0.000 1.017 77 V CA 0.415 62.674 62.300 -0.068 0.000 1.062 77 V CB 0.801 32.606 31.823 -0.030 0.000 0.997 77 V HN 0.968 nan 8.190 nan 0.000 0.476 78 E N 3.496 123.661 120.200 -0.057 0.000 2.046 78 E HA -0.010 4.340 4.350 0.000 0.000 0.190 78 E C 0.885 177.510 176.600 0.042 0.000 0.982 78 E CA 0.810 57.195 56.400 -0.025 0.000 0.800 78 E CB 0.321 29.990 29.700 -0.051 0.000 0.756 78 E HN 0.586 nan 8.360 nan 0.000 0.449 79 R N -1.353 119.187 120.500 0.067 0.000 2.833 79 R HA 0.261 4.601 4.340 0.000 0.000 0.259 79 R C -1.449 174.893 176.300 0.070 0.000 1.047 79 R CA -0.275 55.891 56.100 0.110 0.000 0.916 79 R CB 0.334 30.811 30.300 0.296 0.000 1.259 79 R HN -0.083 nan 8.270 nan 0.000 0.482 80 L N 2.007 123.231 121.223 0.003 0.000 2.464 80 L HA 0.483 4.823 4.340 0.000 0.000 0.264 80 L C 0.209 177.035 176.870 -0.073 0.000 1.199 80 L CA 0.149 54.970 54.840 -0.032 0.000 0.818 80 L CB 0.832 42.824 42.059 -0.112 0.000 1.102 80 L HN 0.618 nan 8.230 nan 0.000 0.473 81 E N 0.007 120.198 120.200 -0.015 0.000 2.392 81 E HA 0.215 4.565 4.350 0.000 0.000 0.279 81 E C -1.905 174.743 176.600 0.079 0.000 0.964 81 E CA -0.770 55.615 56.400 -0.025 0.000 0.777 81 E CB 2.553 32.315 29.700 0.103 0.000 1.249 81 E HN 0.364 nan 8.360 nan 0.000 0.449 82 Y N 2.658 122.933 120.300 -0.041 0.000 2.350 82 Y HA 0.304 4.854 4.550 0.000 0.000 0.340 82 Y C -0.928 175.003 175.900 0.052 0.000 1.006 82 Y CA -0.558 57.540 58.100 -0.004 0.000 1.166 82 Y CB 0.813 39.261 38.460 -0.020 0.000 1.168 82 Y HN 0.322 nan 8.280 nan 0.000 0.502 83 D N 8.641 128.733 120.400 -0.514 0.000 2.308 83 D HA 0.357 4.997 4.640 0.000 0.000 0.242 83 D C -2.814 173.093 176.300 -0.655 0.000 1.059 83 D CA -2.195 51.584 54.000 -0.369 0.000 0.830 83 D CB 2.090 42.781 40.800 -0.182 0.000 1.161 83 D HN 0.311 nan 8.370 nan 0.000 0.494 84 P HA 0.074 nan 4.420 nan 0.000 0.270 84 P C 0.314 177.546 177.300 -0.115 0.000 1.221 84 P CA 0.268 63.191 63.100 -0.295 0.000 0.788 84 P CB 0.483 32.095 31.700 -0.146 0.000 0.904 85 N N -1.499 117.185 118.700 -0.027 0.000 2.030 85 N HA -0.285 4.455 4.740 0.000 0.000 0.222 85 N C -0.115 175.405 175.510 0.015 0.000 0.773 85 N CA 2.364 55.419 53.050 0.007 0.000 3.553 85 N CB -1.282 37.205 38.487 0.000 0.000 0.757 85 N HN 0.563 nan 8.380 nan 0.000 0.362 86 R N 0.658 121.152 120.500 -0.011 0.000 2.229 86 R HA 0.606 4.946 4.340 0.000 0.000 0.332 86 R C -0.582 175.720 176.300 0.004 0.000 0.989 86 R CA -0.290 55.813 56.100 0.006 0.000 0.842 86 R CB 1.393 31.698 30.300 0.009 0.000 1.119 86 R HN 0.200 nan 8.270 nan 0.000 0.456 87 S N 1.762 117.478 115.700 0.027 0.000 3.483 87 S HA 0.469 4.939 4.470 0.000 0.000 0.274 87 S C 0.432 174.966 174.600 -0.110 0.000 1.289 87 S CA -0.250 57.944 58.200 -0.009 0.000 0.938 87 S CB 0.893 64.119 63.200 0.044 0.000 1.453 87 S HN 0.830 nan 8.310 nan 0.000 0.494 88 A N 2.934 125.685 122.820 -0.116 0.000 2.504 88 A HA 0.409 4.729 4.320 0.000 0.000 0.263 88 A C 0.427 177.983 177.584 -0.047 0.000 0.885 88 A CA -0.470 51.527 52.037 -0.067 0.000 1.086 88 A CB -0.747 18.276 19.000 0.037 0.000 1.203 88 A HN 0.789 nan 8.150 nan 0.000 0.496 89 N N -1.408 117.235 118.700 -0.095 0.000 1.424 89 N HA -0.261 4.479 4.740 0.000 0.000 0.101 89 N C 0.405 175.927 175.510 0.020 0.000 0.812 89 N CA 1.745 54.803 53.050 0.014 0.000 0.837 89 N CB -0.478 38.044 38.487 0.059 0.000 0.857 89 N HN 0.582 nan 8.380 nan 0.000 0.705 90 I N -1.365 119.239 120.570 0.056 0.000 5.201 90 I HA 0.215 4.385 4.170 0.000 0.000 0.391 90 I C -0.210 176.009 176.117 0.171 0.000 0.965 90 I CA 0.941 62.293 61.300 0.086 0.000 1.614 90 I CB 0.149 38.153 38.000 0.007 0.000 2.546 90 I HN 0.876 nan 8.210 nan 0.000 0.811 91 A N 0.403 123.304 122.820 0.134 0.000 6.624 91 A HA -0.258 4.062 4.320 0.000 0.000 0.256 91 A C 0.097 177.759 177.584 0.130 0.000 2.105 91 A CA 1.499 53.596 52.037 0.100 0.000 0.727 91 A CB -0.924 18.109 19.000 0.056 0.000 1.026 91 A HN 0.686 nan 8.150 nan 0.000 0.385 92 L N -1.647 119.569 121.223 -0.012 0.000 3.112 92 L HA 0.666 5.006 4.340 0.000 0.000 0.166 92 L C 0.646 177.370 176.870 -0.243 0.000 1.170 92 L CA 1.519 56.224 54.840 -0.225 0.000 0.854 92 L CB 0.214 42.167 42.059 -0.176 0.000 1.424 92 L HN 2.174 nan 8.230 nan 0.000 0.542 93 V N 1.012 120.810 119.914 -0.194 0.000 3.345 93 V HA -0.147 3.973 4.120 0.000 0.000 0.481 93 V C -0.698 175.198 176.094 -0.330 0.000 0.682 93 V CA 0.727 62.871 62.300 -0.260 0.000 2.024 93 V CB -0.889 30.757 31.823 -0.294 0.000 2.475 93 V HN 0.620 nan 8.190 nan 0.000 0.501 94 L N 6.753 127.780 121.223 -0.326 0.000 2.385 94 L HA 0.844 5.184 4.340 0.000 0.000 0.273 94 L C -0.546 176.135 176.870 -0.316 0.000 0.990 94 L CA -0.446 54.237 54.840 -0.261 0.000 0.821 94 L CB 1.815 43.796 42.059 -0.130 0.000 1.279 94 L HN 0.565 nan 8.230 nan 0.000 0.412 95 Y N 2.391 122.668 120.300 -0.038 0.000 2.334 95 Y HA 0.337 4.887 4.550 0.000 0.000 0.325 95 Y C 0.534 176.420 175.900 -0.023 0.000 1.308 95 Y CA -0.565 57.519 58.100 -0.027 0.000 1.389 95 Y CB 0.811 39.256 38.460 -0.026 0.000 1.328 95 Y HN 0.404 nan 8.280 nan 0.000 0.532 96 K N 2.811 123.311 120.400 0.166 0.000 2.715 96 K HA 0.060 4.380 4.320 0.000 0.000 0.248 96 K C -1.053 175.588 176.600 0.068 0.000 1.276 96 K CA 0.340 56.676 56.287 0.081 0.000 1.209 96 K CB -0.881 31.655 32.500 0.060 0.000 1.509 96 K HN 0.702 nan 8.250 nan 0.000 0.261 97 D N -1.258 119.185 120.400 0.071 0.000 4.610 97 D HA -0.028 4.612 4.640 0.000 0.000 0.202 97 D C 0.589 176.917 176.300 0.047 0.000 1.379 97 D CA -0.053 53.972 54.000 0.042 0.000 0.941 97 D CB -1.129 39.686 40.800 0.025 0.000 1.336 97 D HN 0.269 nan 8.370 nan 0.000 0.931 98 G N 0.416 109.241 108.800 0.042 0.000 2.320 98 G HA2 -0.394 3.567 3.960 0.000 0.000 0.291 98 G HA3 -0.394 3.567 3.960 0.000 0.000 0.291 98 G C 0.319 175.246 174.900 0.045 0.000 0.994 98 G CA 1.343 46.460 45.100 0.028 0.000 0.760 98 G HN 0.737 nan 8.290 nan 0.000 0.514 99 E N -0.166 120.099 120.200 0.109 0.000 2.392 99 E HA 0.592 4.942 4.350 0.000 0.000 0.256 99 E C 0.815 177.508 176.600 0.155 0.000 1.145 99 E CA -0.377 56.112 56.400 0.149 0.000 0.929 99 E CB 0.260 30.080 29.700 0.200 0.000 0.998 99 E HN 0.272 nan 8.360 nan 0.000 0.442 100 R N 2.736 123.300 120.500 0.107 0.000 2.928 100 R HA 0.196 4.536 4.340 0.000 0.000 0.248 100 R C -0.302 175.974 176.300 -0.041 0.000 1.796 100 R CA -0.581 55.511 56.100 -0.013 0.000 1.477 100 R CB 0.444 30.689 30.300 -0.093 0.000 1.484 100 R HN 0.468 nan 8.270 nan 0.000 0.623 101 R N 0.170 120.702 120.500 0.053 0.000 2.879 101 R HA 0.181 4.521 4.340 0.000 0.000 0.219 101 R C 0.576 176.819 176.300 -0.095 0.000 1.167 101 R CA 0.114 56.238 56.100 0.041 0.000 1.062 101 R CB 0.053 30.446 30.300 0.156 0.000 1.093 101 R HN 0.388 nan 8.270 nan 0.000 0.510 102 Y N -1.183 119.088 120.300 -0.049 0.000 2.921 102 Y HA 0.195 4.745 4.550 0.000 0.000 0.246 102 Y C 0.074 175.935 175.900 -0.066 0.000 1.030 102 Y CA -0.105 57.950 58.100 -0.076 0.000 1.338 102 Y CB 0.678 39.061 38.460 -0.128 0.000 1.493 102 Y HN 0.143 nan 8.280 nan 0.000 0.452 103 I N 0.307 120.946 120.570 0.115 0.000 9.167 103 I HA -0.262 3.909 4.170 0.000 0.000 0.127 103 I C -1.245 174.915 176.117 0.071 0.000 1.869 103 I CA -0.125 61.215 61.300 0.066 0.000 2.039 103 I CB -0.820 37.212 38.000 0.053 0.000 3.968 103 I HN -0.011 nan 8.210 nan 0.000 0.170 104 L N 3.293 124.556 121.223 0.067 0.000 2.287 104 L HA 0.436 4.776 4.340 0.000 0.000 0.280 104 L C 0.887 177.837 176.870 0.133 0.000 1.055 104 L CA -0.294 54.606 54.840 0.101 0.000 0.863 104 L CB 0.614 42.752 42.059 0.131 0.000 1.245 104 L HN 0.864 nan 8.230 nan 0.000 0.432 105 A N 6.990 129.876 122.820 0.111 0.000 2.547 105 A HA 0.117 4.437 4.320 0.000 0.000 0.269 105 A C -1.921 175.747 177.584 0.140 0.000 1.041 105 A CA -0.282 51.820 52.037 0.108 0.000 0.855 105 A CB -0.905 18.145 19.000 0.084 0.000 0.934 105 A HN 0.468 nan 8.150 nan 0.000 0.521 106 P HA 0.163 nan 4.420 nan 0.000 0.302 106 P C 1.052 178.418 177.300 0.110 0.000 1.301 106 P CA -0.484 62.695 63.100 0.132 0.000 0.745 106 P CB 0.560 32.327 31.700 0.112 0.000 1.331 107 K N 0.310 120.764 120.400 0.090 0.000 2.028 107 K HA 0.120 4.440 4.320 0.000 0.000 0.211 107 K C 0.755 177.405 176.600 0.084 0.000 1.034 107 K CA 1.165 57.513 56.287 0.101 0.000 0.999 107 K CB -1.406 31.149 32.500 0.093 0.000 1.060 107 K HN 0.498 nan 8.250 nan 0.000 0.451 108 G N 1.398 110.237 108.800 0.065 0.000 2.239 108 G HA2 0.255 4.215 3.960 0.000 0.000 0.278 108 G HA3 0.255 4.215 3.960 0.000 0.000 0.278 108 G C -0.218 174.710 174.900 0.046 0.000 1.071 108 G CA 0.203 45.334 45.100 0.052 0.000 1.198 108 G HN 0.294 nan 8.290 nan 0.000 0.410 109 L N 1.720 122.971 121.223 0.046 0.000 3.232 109 L HA 0.543 4.883 4.340 0.000 0.000 0.222 109 L C 1.328 178.214 176.870 0.026 0.000 1.515 109 L CA -0.115 54.746 54.840 0.035 0.000 2.255 109 L CB -0.441 41.643 42.059 0.041 0.000 2.182 109 L HN 0.513 nan 8.230 nan 0.000 0.747 110 K N 0.289 120.701 120.400 0.021 0.000 2.020 110 K HA -0.275 4.045 4.320 0.000 0.000 0.142 110 K C 0.393 177.000 176.600 0.012 0.000 1.458 110 K CA 1.585 57.880 56.287 0.014 0.000 0.544 110 K CB -1.899 30.614 32.500 0.020 0.000 0.566 110 K HN 1.017 nan 8.250 nan 0.000 0.927 111 A N 1.830 124.659 122.820 0.015 0.000 3.113 111 A HA 0.135 4.455 4.320 0.000 0.000 0.307 111 A C 1.689 179.275 177.584 0.003 0.000 1.982 111 A CA 2.820 54.864 52.037 0.011 0.000 1.295 111 A CB -1.843 17.165 19.000 0.014 0.000 0.723 111 A HN 1.734 nan 8.150 nan 0.000 0.461 112 G N 0.910 109.707 108.800 -0.005 0.000 4.610 112 G HA2 -0.265 3.695 3.960 0.000 0.000 0.323 112 G HA3 -0.265 3.695 3.960 0.000 0.000 0.323 112 G C 0.294 175.183 174.900 -0.019 0.000 1.377 112 G CA 0.805 45.896 45.100 -0.016 0.000 1.023 112 G HN 1.895 nan 8.290 nan 0.000 0.755 113 D N -1.139 119.255 120.400 -0.009 0.000 10.852 113 D HA -0.101 4.539 4.640 0.000 0.000 0.361 113 D C 1.105 177.399 176.300 -0.010 0.000 3.101 113 D CA 1.334 55.331 54.000 -0.006 0.000 2.575 113 D CB -0.699 40.100 40.800 -0.001 0.000 1.168 113 D HN 0.786 nan 8.370 nan 0.000 0.953 114 Q N -0.431 119.367 119.800 -0.002 0.000 1.579 114 Q HA 0.163 4.503 4.340 0.000 0.000 0.490 114 Q C 0.299 176.298 176.000 -0.002 0.000 0.970 114 Q CA 1.353 57.157 55.803 0.002 0.000 0.898 114 Q CB -0.045 28.698 28.738 0.009 0.000 0.936 114 Q HN 0.596 nan 8.270 nan 0.000 0.385 115 I N 0.751 121.325 120.570 0.008 0.000 7.505 115 I HA -0.233 3.937 4.170 0.000 0.000 0.126 115 I C -1.438 174.704 176.117 0.041 0.000 1.841 115 I CA 0.263 61.571 61.300 0.014 0.000 2.037 115 I CB -0.971 37.017 38.000 -0.021 0.000 3.664 115 I HN 0.361 nan 8.210 nan 0.000 0.169 116 Q N 4.144 123.977 119.800 0.055 0.000 2.340 116 Q HA 0.835 5.175 4.340 0.000 0.000 0.276 116 Q C -0.546 175.495 176.000 0.068 0.000 1.048 116 Q CA -0.697 55.150 55.803 0.073 0.000 0.832 116 Q CB 2.545 31.313 28.738 0.051 0.000 1.373 116 Q HN 0.687 nan 8.270 nan 0.000 0.409 117 S N 0.122 115.868 115.700 0.076 0.000 2.759 117 S HA 0.988 5.459 4.470 0.000 0.000 0.310 117 S C 0.175 174.793 174.600 0.028 0.000 1.123 117 S CA -0.320 57.911 58.200 0.051 0.000 0.959 117 S CB 1.652 64.886 63.200 0.056 0.000 1.172 117 S HN 1.442 nan 8.310 nan 0.000 0.539 118 G N -0.698 108.112 108.800 0.018 0.000 2.663 118 G HA2 0.038 3.998 3.960 0.000 0.000 0.686 118 G HA3 0.038 3.998 3.960 0.000 0.000 0.686 118 G C -0.715 174.192 174.900 0.012 0.000 1.246 118 G CA -0.602 44.504 45.100 0.009 0.000 0.795 118 G HN 1.388 nan 8.290 nan 0.000 0.627 119 V N 1.620 121.540 119.914 0.009 0.000 2.694 119 V HA 0.328 4.448 4.120 0.000 0.000 0.306 119 V C 0.933 177.033 176.094 0.010 0.000 1.054 119 V CA 1.643 63.950 62.300 0.011 0.000 1.161 119 V CB 0.872 32.701 31.823 0.011 0.000 0.916 119 V HN 1.287 nan 8.190 nan 0.000 0.490 120 D N 2.123 122.529 120.400 0.010 0.000 3.729 120 D HA -0.010 4.630 4.640 0.000 0.000 0.242 120 D C -0.249 176.058 176.300 0.012 0.000 1.091 120 D CA 1.370 55.375 54.000 0.009 0.000 1.096 120 D CB -0.670 40.135 40.800 0.008 0.000 0.901 120 D HN 1.115 nan 8.370 nan 0.000 0.416 121 A N 0.606 123.433 122.820 0.013 0.000 2.572 121 A HA 0.889 5.209 4.320 0.000 0.000 0.295 121 A C -0.065 177.528 177.584 0.015 0.000 1.072 121 A CA -0.191 51.856 52.037 0.017 0.000 0.691 121 A CB 1.510 20.524 19.000 0.022 0.000 1.291 121 A HN 0.995 nan 8.150 nan 0.000 0.404 122 A N 0.875 123.705 122.820 0.016 0.000 2.591 122 A HA 0.345 4.665 4.320 0.000 0.000 0.244 122 A C 0.107 177.699 177.584 0.014 0.000 1.031 122 A CA 0.493 52.539 52.037 0.014 0.000 0.767 122 A CB -0.771 18.238 19.000 0.015 0.000 0.942 122 A HN 0.755 nan 8.150 nan 0.000 0.514 123 I N 3.835 124.411 120.570 0.010 0.000 2.224 123 I HA 0.110 4.280 4.170 0.000 0.000 0.293 123 I C 0.935 177.056 176.117 0.007 0.000 1.155 123 I CA -0.070 61.235 61.300 0.008 0.000 1.297 123 I CB -0.402 37.601 38.000 0.004 0.000 1.487 123 I HN 0.909 nan 8.210 nan 0.000 0.564 124 K N 5.459 125.865 120.400 0.010 0.000 4.355 124 K HA 0.595 4.915 4.320 0.000 0.000 0.265 124 K C -2.182 174.424 176.600 0.010 0.000 1.289 124 K CA -0.279 56.014 56.287 0.009 0.000 1.755 124 K CB -0.130 32.378 32.500 0.012 0.000 2.770 124 K HN 0.057 nan 8.250 nan 0.000 0.626 125 P HA 0.205 nan 4.420 nan 0.000 0.434 125 P C 0.268 177.594 177.300 0.042 0.000 1.353 125 P CA -0.116 63.002 63.100 0.030 0.000 1.764 125 P CB 1.354 33.068 31.700 0.024 0.000 1.848 126 G N 1.085 109.905 108.800 0.034 0.000 2.505 126 G HA2 -0.112 3.848 3.960 0.000 0.000 0.214 126 G HA3 -0.112 3.848 3.960 0.000 0.000 0.214 126 G C 0.479 175.404 174.900 0.042 0.000 1.237 126 G CA 0.910 46.030 45.100 0.033 0.000 0.802 126 G HN 0.470 nan 8.290 nan 0.000 0.549 127 N N -2.897 115.830 118.700 0.045 0.000 3.039 127 N HA 0.359 5.099 4.740 0.000 0.000 0.257 127 N C -0.662 174.870 175.510 0.037 0.000 1.497 127 N CA -0.464 52.615 53.050 0.048 0.000 0.861 127 N CB 1.026 39.557 38.487 0.072 0.000 1.479 127 N HN 0.118 nan 8.380 nan 0.000 0.547 128 T N 0.713 115.284 114.554 0.029 0.000 2.716 128 T HA 0.316 4.666 4.350 0.000 0.000 0.335 128 T C -0.325 174.388 174.700 0.022 0.000 1.081 128 T CA 0.170 62.281 62.100 0.019 0.000 1.073 128 T CB 0.054 68.931 68.868 0.016 0.000 0.993 128 T HN 0.382 nan 8.240 nan 0.000 0.547 129 L N 1.371 122.604 121.223 0.018 0.000 2.787 129 L HA 0.312 4.652 4.340 0.000 0.000 0.260 129 L C -2.750 174.129 176.870 0.014 0.000 0.921 129 L CA -1.983 52.867 54.840 0.016 0.000 0.984 129 L CB 2.547 44.615 42.059 0.016 0.000 1.519 129 L HN 0.418 nan 8.230 nan 0.000 0.452 130 P HA 0.073 nan 4.420 nan 0.000 0.258 130 P C 0.629 177.938 177.300 0.014 0.000 1.172 130 P CA 0.235 63.346 63.100 0.018 0.000 0.762 130 P CB 0.548 32.261 31.700 0.023 0.000 0.764 131 M N 3.589 123.198 119.600 0.014 0.000 2.146 131 M HA -0.303 4.177 4.480 0.000 0.000 0.256 131 M C 1.961 178.257 176.300 -0.006 0.000 1.075 131 M CA 2.101 57.404 55.300 0.005 0.000 1.082 131 M CB -0.286 32.319 32.600 0.008 0.000 1.355 131 M HN 0.296 nan 8.290 nan 0.000 0.402 132 R N 0.111 120.610 120.500 -0.001 0.000 2.115 132 R HA -0.149 4.191 4.340 0.000 0.000 0.239 132 R C 0.580 176.869 176.300 -0.020 0.000 1.133 132 R CA 1.536 57.623 56.100 -0.021 0.000 0.935 132 R CB -0.958 29.346 30.300 0.006 0.000 0.853 132 R HN 0.476 nan 8.270 nan 0.000 0.433 133 N N 1.215 119.913 118.700 -0.004 0.000 3.115 133 N HA 0.096 4.836 4.740 0.000 0.000 0.305 133 N C -0.498 175.010 175.510 -0.005 0.000 1.305 133 N CA 0.714 53.762 53.050 -0.003 0.000 1.154 133 N CB 0.072 38.562 38.487 0.004 0.000 1.454 133 N HN 0.249 nan 8.380 nan 0.000 0.551 134 I N -0.019 120.544 120.570 -0.012 0.000 2.680 134 I HA 0.220 4.390 4.170 0.000 0.000 0.291 134 I C -1.991 174.116 176.117 -0.017 0.000 1.244 134 I CA -1.749 59.545 61.300 -0.011 0.000 1.042 134 I CB 2.903 40.899 38.000 -0.008 0.000 1.277 134 I HN -0.107 nan 8.210 nan 0.000 0.423 135 P HA -0.057 nan 4.420 nan 0.000 0.219 135 P C 1.224 178.514 177.300 -0.017 0.000 1.231 135 P CA 0.238 63.329 63.100 -0.015 0.000 0.673 135 P CB 0.197 31.890 31.700 -0.010 0.000 0.768 136 V N -4.061 115.845 119.914 -0.014 0.000 3.052 136 V HA 0.293 4.413 4.120 0.000 0.000 0.254 136 V C 1.139 177.225 176.094 -0.013 0.000 1.100 136 V CA 0.687 62.979 62.300 -0.013 0.000 1.112 136 V CB -1.530 30.287 31.823 -0.009 0.000 0.738 136 V HN 0.605 nan 8.190 nan 0.000 0.469 137 G N 2.106 110.898 108.800 -0.013 0.000 2.369 137 G HA2 -0.304 3.656 3.960 0.000 0.000 0.286 137 G HA3 -0.304 3.656 3.960 0.000 0.000 0.286 137 G C 0.865 175.756 174.900 -0.015 0.000 0.938 137 G CA 1.108 46.198 45.100 -0.017 0.000 1.271 137 G HN 1.474 nan 8.290 nan 0.000 0.488 138 S N -0.788 114.908 115.700 -0.007 0.000 2.507 138 S HA 0.129 4.599 4.470 0.000 0.000 0.235 138 S C 1.067 175.678 174.600 0.018 0.000 0.988 138 S CA 1.490 59.696 58.200 0.010 0.000 0.944 138 S CB 0.308 63.520 63.200 0.019 0.000 0.762 138 S HN 0.864 nan 8.310 nan 0.000 0.526 139 T N 2.016 116.551 114.554 -0.031 0.000 3.318 139 T HA 0.407 4.757 4.350 0.000 0.000 0.304 139 T C 0.592 175.184 174.700 -0.179 0.000 1.051 139 T CA -0.199 61.823 62.100 -0.130 0.000 1.546 139 T CB 1.024 69.805 68.868 -0.144 0.000 0.875 139 T HN 0.207 nan 8.240 nan 0.000 0.578 140 V N -0.471 119.371 119.914 -0.120 0.000 2.344 140 V HA 0.542 4.662 4.120 0.000 0.000 0.198 140 V C 0.836 176.912 176.094 -0.030 0.000 1.042 140 V CA 0.645 62.911 62.300 -0.056 0.000 1.150 140 V CB -0.278 31.539 31.823 -0.010 0.000 0.716 140 V HN 0.764 nan 8.190 nan 0.000 0.472 141 H N -0.113 118.903 119.070 -0.090 0.000 2.909 141 H HA 0.089 4.645 4.556 0.000 0.000 0.246 141 H C -1.053 174.253 175.328 -0.037 0.000 1.507 141 H CA -0.120 55.883 56.048 -0.075 0.000 1.167 141 H CB -0.351 29.375 29.762 -0.061 0.000 1.787 141 H HN 0.684 nan 8.280 nan 0.000 0.643 142 N N 2.572 121.478 118.700 0.343 0.000 2.484 142 N HA 0.095 4.835 4.740 0.000 0.000 0.295 142 N C 0.458 175.955 175.510 -0.020 0.000 1.240 142 N CA 0.276 53.367 53.050 0.068 0.000 1.085 142 N CB -0.542 37.894 38.487 -0.084 0.000 1.465 142 N HN 0.283 nan 8.380 nan 0.000 0.496 143 V N 1.756 121.674 119.914 0.006 0.000 3.898 143 V HA 0.110 4.230 4.120 0.000 0.000 0.270 143 V C 0.712 176.782 176.094 -0.040 0.000 0.952 143 V CA -0.133 62.161 62.300 -0.010 0.000 0.958 143 V CB -0.169 31.656 31.823 0.003 0.000 1.230 143 V HN 0.645 nan 8.190 nan 0.000 0.425 144 E N -0.835 119.348 120.200 -0.029 0.000 2.321 144 E HA 0.306 4.656 4.350 0.000 0.000 0.281 144 E C 0.301 176.889 176.600 -0.021 0.000 0.910 144 E CA -0.587 55.790 56.400 -0.039 0.000 0.770 144 E CB 1.637 31.316 29.700 -0.036 0.000 1.225 144 E HN 0.447 nan 8.360 nan 0.000 0.417 145 M N 0.498 120.084 119.600 -0.024 0.000 2.267 145 M HA -0.028 4.452 4.480 0.000 0.000 0.263 145 M C 0.347 176.643 176.300 -0.007 0.000 1.063 145 M CA 1.563 56.856 55.300 -0.012 0.000 1.090 145 M CB -1.027 31.564 32.600 -0.014 0.000 1.392 145 M HN 0.322 nan 8.290 nan 0.000 0.422 146 K N 0.194 120.587 120.400 -0.011 0.000 2.258 146 K HA 0.306 4.626 4.320 0.000 0.000 0.236 146 K C -1.708 174.890 176.600 -0.003 0.000 1.008 146 K CA -1.853 54.430 56.287 -0.006 0.000 0.869 146 K CB 1.640 34.134 32.500 -0.009 0.000 1.171 146 K HN -0.248 nan 8.250 nan 0.000 0.447 147 P HA -0.093 nan 4.420 nan 0.000 0.219 147 P C 0.171 177.472 177.300 0.002 0.000 1.150 147 P CA 0.935 64.038 63.100 0.005 0.000 0.814 147 P CB 0.266 31.970 31.700 0.007 0.000 0.787 148 G N -0.829 107.971 108.800 -0.001 0.000 2.574 148 G HA2 0.573 4.533 3.960 0.000 0.000 0.306 148 G HA3 0.573 4.533 3.960 0.000 0.000 0.306 148 G C -0.212 174.686 174.900 -0.003 0.000 1.334 148 G CA -0.245 44.855 45.100 0.000 0.000 0.954 148 G HN 0.020 nan 8.290 nan 0.000 0.500 149 K N 0.714 121.112 120.400 -0.002 0.000 2.998 149 K HA 0.314 4.634 4.320 0.000 0.000 0.300 149 K C 0.979 177.569 176.600 -0.017 0.000 3.036 149 K CA 0.294 56.575 56.287 -0.010 0.000 1.614 149 K CB -0.371 32.110 32.500 -0.031 0.000 3.244 149 K HN 1.403 nan 8.250 nan 0.000 0.272 150 G N 0.731 109.488 108.800 -0.071 0.000 2.164 150 G HA2 -0.082 3.878 3.960 0.000 0.000 0.154 150 G HA3 -0.082 3.878 3.960 0.000 0.000 0.154 150 G C 0.447 175.148 174.900 -0.331 0.000 1.014 150 G CA 0.528 45.548 45.100 -0.133 0.000 0.683 150 G HN 0.620 nan 8.290 nan 0.000 0.500 151 G N -1.179 107.467 108.800 -0.256 0.000 2.792 151 G HA2 0.408 4.368 3.960 0.000 0.000 0.147 151 G HA3 0.408 4.368 3.960 0.000 0.000 0.147 151 G C 0.765 175.529 174.900 -0.226 0.000 1.838 151 G CA 1.974 46.900 45.100 -0.290 0.000 0.980 151 G HN 1.095 nan 8.290 nan 0.000 0.436 152 Q N -1.688 118.033 119.800 -0.131 0.000 1.221 152 Q HA -0.247 4.093 4.340 0.000 0.000 0.317 152 Q C 0.843 176.804 176.000 -0.065 0.000 0.997 152 Q CA 1.669 57.426 55.803 -0.076 0.000 0.719 152 Q CB -1.576 27.130 28.738 -0.052 0.000 4.255 152 Q HN 1.016 nan 8.270 nan 0.000 0.500 153 L N -0.663 120.549 121.223 -0.019 0.000 2.466 153 L HA 0.679 5.019 4.340 0.000 0.000 0.248 153 L C 1.075 177.971 176.870 0.043 0.000 1.240 153 L CA 0.484 55.337 54.840 0.021 0.000 1.180 153 L CB -0.009 42.087 42.059 0.062 0.000 1.413 153 L HN 0.551 nan 8.230 nan 0.000 0.406 154 A N 1.418 124.222 122.820 -0.028 0.000 2.206 154 A HA 0.016 4.336 4.320 0.000 0.000 0.211 154 A C 1.964 179.605 177.584 0.095 0.000 1.158 154 A CA 0.139 52.176 52.037 -0.001 0.000 0.761 154 A CB -0.266 18.648 19.000 -0.145 0.000 0.801 154 A HN 0.664 nan 8.150 nan 0.000 0.473 155 R N 0.570 121.115 120.500 0.075 0.000 2.386 155 R HA -0.006 4.334 4.340 0.000 0.000 0.216 155 R C 1.583 177.947 176.300 0.106 0.000 1.119 155 R CA 0.745 56.891 56.100 0.077 0.000 1.158 155 R CB -1.214 29.118 30.300 0.054 0.000 1.057 155 R HN 0.567 nan 8.270 nan 0.000 0.489 156 S N 1.083 116.881 115.700 0.162 0.000 2.692 156 S HA -0.360 4.110 4.470 0.000 0.000 0.347 156 S C 0.899 175.584 174.600 0.140 0.000 1.359 156 S CA 1.776 60.096 58.200 0.200 0.000 1.123 156 S CB -0.431 62.921 63.200 0.254 0.000 1.261 156 S HN 0.640 nan 8.310 nan 0.000 0.445 157 A N 0.939 123.821 122.820 0.104 0.000 2.415 157 A HA 0.308 4.628 4.320 0.000 0.000 0.298 157 A C 1.863 179.501 177.584 0.089 0.000 1.070 157 A CA 1.250 53.341 52.037 0.090 0.000 1.116 157 A CB -1.849 17.187 19.000 0.060 0.000 0.849 157 A HN 2.072 nan 8.150 nan 0.000 0.478 158 G N 2.263 111.129 108.800 0.110 0.000 2.284 158 G HA2 -0.311 3.649 3.960 0.000 0.000 0.268 158 G HA3 -0.311 3.649 3.960 0.000 0.000 0.268 158 G C 0.796 175.694 174.900 -0.004 0.000 0.980 158 G CA 1.577 46.689 45.100 0.020 0.000 0.631 158 G HN 2.356 nan 8.290 nan 0.000 0.548 159 T N -0.863 113.768 114.554 0.129 0.000 2.793 159 T HA 0.517 4.867 4.350 0.000 0.000 0.289 159 T C 0.230 175.175 174.700 0.410 0.000 0.956 159 T CA -0.085 62.113 62.100 0.162 0.000 1.177 159 T CB 0.600 69.540 68.868 0.120 0.000 0.897 159 T HN 0.388 nan 8.240 nan 0.000 0.533 160 Y N 1.590 121.860 120.300 -0.051 0.000 2.772 160 Y HA 0.727 5.277 4.550 0.000 0.000 0.324 160 Y C -0.060 175.816 175.900 -0.041 0.000 1.169 160 Y CA -1.702 56.359 58.100 -0.066 0.000 1.198 160 Y CB 2.325 40.749 38.460 -0.060 0.000 1.402 160 Y HN 0.421 nan 8.280 nan 0.000 0.577 161 V N 1.242 121.246 119.914 0.149 0.000 2.882 161 V HA 0.135 4.255 4.120 0.000 0.000 0.295 161 V C -1.280 174.835 176.094 0.035 0.000 1.273 161 V CA -0.906 61.430 62.300 0.060 0.000 0.949 161 V CB 1.973 33.814 31.823 0.030 0.000 1.071 161 V HN 0.629 nan 8.190 nan 0.000 0.432 162 Q N 3.515 123.326 119.800 0.018 0.000 2.312 162 Q HA 0.657 4.997 4.340 0.000 0.000 0.263 162 Q C -0.692 175.299 176.000 -0.015 0.000 0.995 162 Q CA -0.436 55.368 55.803 0.003 0.000 0.853 162 Q CB 2.335 31.073 28.738 -0.000 0.000 1.300 162 Q HN 0.737 nan 8.270 nan 0.000 0.448 163 I N 0.706 121.267 120.570 -0.015 0.000 4.846 163 I HA 0.262 4.432 4.170 0.000 0.000 0.181 163 I C 0.243 176.346 176.117 -0.023 0.000 1.569 163 I CA -0.589 60.700 61.300 -0.019 0.000 1.198 163 I CB 0.531 38.521 38.000 -0.017 0.000 1.741 163 I HN 0.309 nan 8.210 nan 0.000 0.748 164 V N 0.783 120.684 119.914 -0.021 0.000 3.535 164 V HA 0.344 4.464 4.120 0.000 0.000 0.439 164 V C 0.414 176.497 176.094 -0.018 0.000 1.462 164 V CA 0.195 62.484 62.300 -0.019 0.000 1.966 164 V CB -0.023 31.789 31.823 -0.018 0.000 1.026 164 V HN 0.955 nan 8.190 nan 0.000 0.579 165 A N 1.938 124.748 122.820 -0.017 0.000 3.669 165 A HA -0.319 4.001 4.320 0.000 0.000 0.348 165 A C 0.939 178.508 177.584 -0.026 0.000 1.734 165 A CA 2.362 54.389 52.037 -0.018 0.000 0.908 165 A CB -0.802 18.190 19.000 -0.014 0.000 1.468 165 A HN 0.637 nan 8.150 nan 0.000 0.604 166 R N 0.710 121.192 120.500 -0.029 0.000 2.607 166 R HA 0.453 4.793 4.340 0.000 0.000 0.278 166 R C -1.960 174.311 176.300 -0.048 0.000 1.637 166 R CA -0.216 55.858 56.100 -0.043 0.000 1.325 166 R CB 0.829 31.104 30.300 -0.041 0.000 1.211 166 R HN 0.657 nan 8.270 nan 0.000 0.565 167 D N 0.520 120.887 120.400 -0.055 0.000 2.210 167 D HA 0.366 5.006 4.640 0.000 0.000 0.249 167 D C 0.731 176.977 176.300 -0.091 0.000 1.062 167 D CA -0.144 53.825 54.000 -0.050 0.000 0.891 167 D CB 1.667 42.448 40.800 -0.031 0.000 1.186 167 D HN 0.403 nan 8.370 nan 0.000 0.432 168 G N 0.009 108.763 108.800 -0.076 0.000 2.606 168 G HA2 0.483 4.443 3.960 0.000 0.000 0.262 168 G HA3 0.483 4.443 3.960 0.000 0.000 0.262 168 G C 0.554 175.429 174.900 -0.042 0.000 1.394 168 G CA -0.280 44.751 45.100 -0.116 0.000 1.044 168 G HN 0.848 nan 8.290 nan 0.000 0.553 169 A N -2.831 120.027 122.820 0.063 0.000 3.721 169 A HA -0.173 4.147 4.320 0.000 0.000 0.270 169 A C 0.768 178.596 177.584 0.407 0.000 1.036 169 A CA 1.710 53.886 52.037 0.232 0.000 1.102 169 A CB -2.381 16.688 19.000 0.114 0.000 1.100 169 A HN 2.062 nan 8.150 nan 0.000 0.887 170 Y N -3.836 116.466 120.300 0.004 0.000 3.059 170 Y HA 0.013 4.563 4.550 0.000 0.000 0.171 170 Y C 0.168 176.069 175.900 0.002 0.000 1.717 170 Y CA 1.215 59.316 58.100 0.002 0.000 1.069 170 Y CB -2.189 36.271 38.460 0.001 0.000 1.470 170 Y HN 1.884 nan 8.280 nan 0.000 0.414 171 V N -2.285 117.682 119.914 0.087 0.000 2.915 171 V HA 0.887 5.007 4.120 0.000 0.000 0.273 171 V C -0.313 175.796 176.094 0.025 0.000 1.538 171 V CA -0.395 61.940 62.300 0.059 0.000 0.946 171 V CB 1.712 33.573 31.823 0.064 0.000 1.183 171 V HN 0.386 nan 8.190 nan 0.000 0.446 172 T N 2.257 116.820 114.554 0.015 0.000 2.644 172 T HA 0.866 5.216 4.350 0.000 0.000 0.288 172 T C -0.968 173.731 174.700 -0.003 0.000 1.332 172 T CA -0.485 61.616 62.100 0.001 0.000 1.077 172 T CB 0.841 69.703 68.868 -0.010 0.000 1.799 172 T HN 1.619 nan 8.240 nan 0.000 0.451 173 L N -0.126 121.090 121.223 -0.013 0.000 0.586 173 L HA -0.008 4.333 4.340 0.000 0.000 0.356 173 L C -0.700 176.150 176.870 -0.033 0.000 1.007 173 L CA -0.578 54.252 54.840 -0.016 0.000 1.223 173 L CB -0.048 42.007 42.059 -0.006 0.000 0.020 173 L HN 0.844 nan 8.230 nan 0.000 0.091 174 R N 2.326 122.805 120.500 -0.036 0.000 2.855 174 R HA 0.534 4.874 4.340 0.000 0.000 0.261 174 R C -0.604 175.673 176.300 -0.038 0.000 1.826 174 R CA -0.645 55.417 56.100 -0.063 0.000 1.435 174 R CB 0.562 30.805 30.300 -0.096 0.000 1.383 174 R HN 0.504 nan 8.270 nan 0.000 0.583 175 L N 2.424 123.632 121.223 -0.025 0.000 2.456 175 L HA 0.089 4.430 4.340 0.000 0.000 0.266 175 L C 1.891 178.753 176.870 -0.014 0.000 1.258 175 L CA -0.372 54.464 54.840 -0.005 0.000 0.823 175 L CB 0.190 42.249 42.059 -0.001 0.000 1.100 175 L HN 0.443 nan 8.230 nan 0.000 0.531 176 R N 0.930 121.430 120.500 0.000 0.000 2.340 176 R HA -0.134 4.206 4.340 0.000 0.000 0.199 176 R C 1.957 178.248 176.300 -0.015 0.000 0.998 176 R CA 1.852 57.947 56.100 -0.009 0.000 0.874 176 R CB -1.153 29.145 30.300 -0.004 0.000 0.721 176 R HN 0.847 nan 8.270 nan 0.000 0.473 177 S N 0.143 115.841 115.700 -0.004 0.000 2.562 177 S HA 0.024 4.494 4.470 0.000 0.000 0.221 177 S C 1.794 176.400 174.600 0.010 0.000 0.975 177 S CA 0.477 58.680 58.200 0.004 0.000 0.918 177 S CB -0.034 63.172 63.200 0.011 0.000 0.772 177 S HN 0.578 nan 8.310 nan 0.000 0.531 178 G N 1.499 110.301 108.800 0.003 0.000 2.807 178 G HA2 0.145 4.105 3.960 0.000 0.000 0.207 178 G HA3 0.145 4.105 3.960 0.000 0.000 0.207 178 G C 0.467 175.367 174.900 -0.000 0.000 1.151 178 G CA 0.190 45.295 45.100 0.007 0.000 0.800 178 G HN 0.601 nan 8.290 nan 0.000 0.523 179 E N -1.628 118.561 120.200 -0.019 0.000 3.333 179 E HA -0.300 4.050 4.350 0.000 0.000 0.342 179 E C -0.025 176.494 176.600 -0.134 0.000 1.501 179 E CA 1.009 57.370 56.400 -0.066 0.000 1.770 179 E CB -0.949 28.794 29.700 0.072 0.000 1.817 179 E HN 0.275 nan 8.360 nan 0.000 0.485 180 M N 1.117 120.646 119.600 -0.119 0.000 2.478 180 M HA 0.421 4.901 4.480 0.000 0.000 0.327 180 M C -0.176 176.121 176.300 -0.005 0.000 1.187 180 M CA -0.004 55.236 55.300 -0.100 0.000 1.022 180 M CB 1.330 33.873 32.600 -0.095 0.000 1.629 180 M HN 0.505 nan 8.290 nan 0.000 0.461 181 R N 1.204 121.700 120.500 -0.007 0.000 2.868 181 R HA 0.367 4.708 4.340 0.000 0.000 0.262 181 R C -1.712 174.595 176.300 0.010 0.000 1.163 181 R CA -0.688 55.420 56.100 0.012 0.000 1.105 181 R CB 0.960 31.266 30.300 0.010 0.000 1.270 181 R HN 0.618 nan 8.270 nan 0.000 0.437 182 K N 2.244 122.657 120.400 0.020 0.000 2.237 182 K HA 0.538 4.858 4.320 0.000 0.000 0.270 182 K C -0.860 175.753 176.600 0.022 0.000 1.015 182 K CA -0.567 55.733 56.287 0.023 0.000 0.949 182 K CB 1.759 34.278 32.500 0.032 0.000 0.976 182 K HN 0.350 nan 8.250 nan 0.000 0.472 183 V N 2.806 122.735 119.914 0.025 0.000 2.891 183 V HA 0.026 4.146 4.120 0.000 0.000 0.304 183 V C -0.892 175.224 176.094 0.037 0.000 1.171 183 V CA -1.088 61.226 62.300 0.024 0.000 0.943 183 V CB 1.990 33.821 31.823 0.014 0.000 1.037 183 V HN 0.815 nan 8.190 nan 0.000 0.427 184 E N 3.066 123.289 120.200 0.038 0.000 3.131 184 E HA -0.130 4.220 4.350 0.000 0.000 0.258 184 E C 1.068 177.710 176.600 0.070 0.000 0.901 184 E CA 0.657 57.090 56.400 0.055 0.000 0.964 184 E CB 0.547 30.266 29.700 0.032 0.000 0.903 184 E HN 0.825 nan 8.360 nan 0.000 0.537 185 A N 4.507 127.401 122.820 0.123 0.000 2.167 185 A HA -0.114 4.206 4.320 0.000 0.000 0.214 185 A C 1.109 178.761 177.584 0.114 0.000 1.151 185 A CA 0.606 52.712 52.037 0.115 0.000 0.735 185 A CB 0.064 19.143 19.000 0.133 0.000 0.802 185 A HN 0.574 nan 8.150 nan 0.000 0.467 186 D N -0.502 119.968 120.400 0.116 0.000 2.323 186 D HA 0.046 4.686 4.640 0.000 0.000 0.239 186 D C 0.521 176.848 176.300 0.046 0.000 1.129 186 D CA 0.076 54.125 54.000 0.082 0.000 0.865 186 D CB -0.656 40.178 40.800 0.056 0.000 0.913 186 D HN 0.358 nan 8.370 nan 0.000 0.517 187 C N 1.391 120.716 119.300 0.040 0.000 2.335 187 C HA 0.618 5.078 4.460 0.000 0.000 0.363 187 C C 0.029 175.031 174.990 0.020 0.000 1.198 187 C CA -0.696 58.335 59.018 0.023 0.000 2.279 187 C CB 0.688 28.438 27.740 0.016 0.000 2.334 187 C HN 0.307 nan 8.230 nan 0.000 0.559 188 R N 2.934 123.441 120.500 0.012 0.000 2.854 188 R HA 0.860 5.200 4.340 0.000 0.000 0.271 188 R C -1.114 175.191 176.300 0.008 0.000 0.996 188 R CA -0.544 55.562 56.100 0.011 0.000 0.961 188 R CB 1.439 31.746 30.300 0.012 0.000 1.182 188 R HN 0.824 nan 8.270 nan 0.000 0.479 189 A N 0.561 123.388 122.820 0.013 0.000 2.414 189 A HA 0.416 4.736 4.320 0.000 0.000 0.306 189 A C 0.419 178.020 177.584 0.027 0.000 1.054 189 A CA -0.864 51.186 52.037 0.021 0.000 0.724 189 A CB 1.845 20.864 19.000 0.031 0.000 1.267 189 A HN 0.755 nan 8.150 nan 0.000 0.418 190 T N 2.071 116.639 114.554 0.022 0.000 2.897 190 T HA -0.118 4.232 4.350 0.000 0.000 0.271 190 T C 1.518 176.266 174.700 0.081 0.000 1.084 190 T CA 1.512 63.623 62.100 0.018 0.000 1.123 190 T CB -0.459 68.322 68.868 -0.145 0.000 0.865 190 T HN 1.233 nan 8.240 nan 0.000 0.496 191 L N -1.241 120.035 121.223 0.089 0.000 5.259 191 L HA -0.287 4.053 4.340 0.000 0.000 0.412 191 L C 1.502 178.377 176.870 0.007 0.000 0.876 191 L CA 1.865 56.725 54.840 0.035 0.000 1.762 191 L CB -1.778 40.294 42.059 0.021 0.000 1.441 191 L HN 0.430 nan 8.230 nan 0.000 0.615 192 G N -0.536 108.311 108.800 0.077 0.000 2.505 192 G HA2 -0.136 3.824 3.960 0.000 0.000 0.214 192 G HA3 -0.136 3.824 3.960 0.000 0.000 0.214 192 G C 0.483 175.252 174.900 -0.217 0.000 1.237 192 G CA 1.006 46.114 45.100 0.014 0.000 0.802 192 G HN 0.684 nan 8.290 nan 0.000 0.549 193 E N -0.862 119.065 120.200 -0.456 0.000 2.807 193 E HA -0.103 4.247 4.350 0.000 0.000 0.169 193 E C -0.224 175.803 176.600 -0.956 0.000 1.548 193 E CA 0.027 55.740 56.400 -1.146 0.000 0.697 193 E CB -1.029 28.073 29.700 -0.997 0.000 1.106 193 E HN 0.278 nan 8.360 nan 0.000 0.382 194 V N -0.203 119.399 119.914 -0.519 0.000 5.000 194 V HA 0.843 4.963 4.120 0.000 0.000 0.311 194 V C 1.224 177.388 176.094 0.117 0.000 1.608 194 V CA -0.230 62.073 62.300 0.005 0.000 0.814 194 V CB 1.069 32.931 31.823 0.065 0.000 1.241 194 V HN 0.766 nan 8.190 nan 0.000 0.451 195 G N 0.372 109.267 108.800 0.159 0.000 2.234 195 G HA2 -0.090 3.870 3.960 0.000 0.000 0.153 195 G HA3 -0.090 3.870 3.960 0.000 0.000 0.153 195 G C -0.202 174.822 174.900 0.207 0.000 1.013 195 G CA 0.122 45.319 45.100 0.162 0.000 0.712 195 G HN 1.533 nan 8.290 nan 0.000 0.491 196 N N -1.579 117.259 118.700 0.230 0.000 2.889 196 N HA 0.025 4.765 4.740 0.000 0.000 0.286 196 N C 1.050 176.690 175.510 0.215 0.000 1.721 196 N CA 1.069 54.273 53.050 0.256 0.000 1.506 196 N CB -0.847 37.917 38.487 0.462 0.000 0.882 196 N HN 1.305 nan 8.380 nan 0.000 0.501 197 A N 2.843 125.730 122.820 0.111 0.000 1.874 197 A HA -0.148 4.172 4.320 0.000 0.000 0.214 197 A C 1.905 179.529 177.584 0.066 0.000 1.189 197 A CA 1.525 53.602 52.037 0.066 0.000 0.615 197 A CB -0.467 18.533 19.000 -0.000 0.000 0.830 197 A HN 0.899 nan 8.150 nan 0.000 0.443 198 E N -0.816 119.396 120.200 0.021 0.000 2.284 198 E HA -0.303 4.047 4.350 0.000 0.000 0.200 198 E C 1.507 178.106 176.600 -0.002 0.000 1.008 198 E CA 1.400 57.787 56.400 -0.022 0.000 0.829 198 E CB -0.719 28.930 29.700 -0.085 0.000 0.744 198 E HN 0.682 nan 8.360 nan 0.000 0.491 199 H N -0.343 118.725 119.070 -0.004 0.000 2.539 199 H HA -0.029 4.527 4.556 0.000 0.000 0.292 199 H C 0.469 175.809 175.328 0.021 0.000 1.069 199 H CA 1.105 57.164 56.048 0.018 0.000 1.244 199 H CB 0.334 30.139 29.762 0.072 0.000 1.365 199 H HN 0.263 nan 8.280 nan 0.000 0.575 200 M N -0.228 119.454 119.600 0.137 0.000 3.002 200 M HA 0.120 4.600 4.480 0.000 0.000 0.398 200 M C 0.547 176.870 176.300 0.038 0.000 1.366 200 M CA 0.119 55.467 55.300 0.081 0.000 0.824 200 M CB 0.556 33.201 32.600 0.075 0.000 1.414 200 M HN 0.062 nan 8.290 nan 0.000 0.501 201 L N -0.017 121.218 121.223 0.021 0.000 3.069 201 L HA 0.349 4.689 4.340 0.000 0.000 0.271 201 L C 0.272 177.136 176.870 -0.009 0.000 1.201 201 L CA 0.075 54.914 54.840 -0.001 0.000 1.015 201 L CB 0.340 42.390 42.059 -0.015 0.000 1.371 201 L HN 0.206 nan 8.230 nan 0.000 0.574 202 R N -0.415 120.084 120.500 -0.002 0.000 2.828 202 R HA 0.516 4.856 4.340 0.000 0.000 0.264 202 R C -0.805 175.498 176.300 0.004 0.000 1.022 202 R CA -0.680 55.416 56.100 -0.007 0.000 1.021 202 R CB 2.562 32.855 30.300 -0.012 0.000 1.163 202 R HN -0.093 nan 8.270 nan 0.000 0.494 203 V N 2.636 122.552 119.914 0.003 0.000 2.472 203 V HA 0.171 4.291 4.120 0.000 0.000 0.290 203 V C 1.377 177.480 176.094 0.016 0.000 1.037 203 V CA -0.452 61.854 62.300 0.010 0.000 0.908 203 V CB 0.965 32.792 31.823 0.006 0.000 0.985 203 V HN 0.749 nan 8.190 nan 0.000 0.454 204 L N 5.003 126.240 121.223 0.023 0.000 2.021 204 L HA 0.046 4.386 4.340 0.000 0.000 0.215 204 L C 1.914 178.801 176.870 0.030 0.000 1.074 204 L CA 2.232 57.091 54.840 0.031 0.000 0.760 204 L CB -0.987 41.096 42.059 0.040 0.000 0.889 204 L HN 1.136 nan 8.230 nan 0.000 0.433 205 G N -1.327 107.490 108.800 0.028 0.000 1.819 205 G HA2 -0.132 3.828 3.960 0.000 0.000 0.217 205 G HA3 -0.132 3.828 3.960 0.000 0.000 0.217 205 G C -0.254 174.666 174.900 0.032 0.000 1.982 205 G CA -0.325 44.793 45.100 0.029 0.000 1.468 205 G HN 0.074 nan 8.290 nan 0.000 0.474 206 K N 1.009 121.430 120.400 0.035 0.000 2.896 206 K HA 0.619 4.939 4.320 0.000 0.000 0.228 206 K C 0.730 177.355 176.600 0.042 0.000 1.151 206 K CA 0.426 56.733 56.287 0.034 0.000 1.035 206 K CB 1.260 33.775 32.500 0.024 0.000 1.263 206 K HN 1.783 nan 8.250 nan 0.000 0.574 207 A N 2.086 124.941 122.820 0.058 0.000 5.393 207 A HA -0.381 3.939 4.320 0.000 0.000 0.342 207 A C 1.458 179.107 177.584 0.109 0.000 1.698 207 A CA 2.201 54.293 52.037 0.092 0.000 0.727 207 A CB -2.021 17.029 19.000 0.083 0.000 1.446 207 A HN 1.001 nan 8.150 nan 0.000 0.408 208 G N -1.456 107.408 108.800 0.107 0.000 3.271 208 G HA2 -0.030 3.930 3.960 0.000 0.000 0.325 208 G HA3 -0.030 3.930 3.960 0.000 0.000 0.325 208 G C 1.768 176.753 174.900 0.142 0.000 0.911 208 G CA 3.089 48.245 45.100 0.093 0.000 0.762 208 G HN 2.604 nan 8.290 nan 0.000 1.141 209 A N 0.244 123.110 122.820 0.077 0.000 2.265 209 A HA 0.445 4.765 4.320 0.000 0.000 0.203 209 A C 2.034 179.665 177.584 0.079 0.000 1.285 209 A CA 2.169 54.252 52.037 0.076 0.000 0.839 209 A CB -0.699 18.326 19.000 0.041 0.000 0.758 209 A HN 1.927 nan 8.150 nan 0.000 0.502 210 A N -1.962 120.916 122.820 0.096 0.000 1.999 210 A HA 0.398 4.718 4.320 0.000 0.000 0.190 210 A C 1.768 179.407 177.584 0.092 0.000 1.737 210 A CA 0.740 52.825 52.037 0.080 0.000 1.257 210 A CB 0.143 19.179 19.000 0.059 0.000 1.401 210 A HN 0.336 nan 8.150 nan 0.000 0.430 211 R N -1.031 119.544 120.500 0.125 0.000 2.040 211 R HA 0.132 4.472 4.340 0.000 0.000 0.209 211 R C 1.815 178.208 176.300 0.155 0.000 1.281 211 R CA 0.948 57.123 56.100 0.124 0.000 1.064 211 R CB -0.821 29.562 30.300 0.138 0.000 0.950 211 R HN 0.558 nan 8.270 nan 0.000 0.462 212 W N 2.954 124.263 121.300 0.015 0.000 2.276 212 W HA -0.280 4.380 4.660 0.000 0.000 0.307 212 W C 0.249 176.780 176.519 0.021 0.000 1.240 212 W CA 1.799 59.152 57.345 0.013 0.000 1.249 212 W CB -0.003 29.461 29.460 0.007 0.000 1.140 212 W HN 0.157 nan 8.180 nan 0.000 0.519 213 R N -0.168 120.443 120.500 0.185 0.000 3.441 213 R HA 0.102 4.442 4.340 0.000 0.000 0.225 213 R C 1.102 177.423 176.300 0.035 0.000 1.756 213 R CA 0.545 56.709 56.100 0.107 0.000 1.504 213 R CB -0.672 29.701 30.300 0.122 0.000 1.183 213 R HN 0.216 nan 8.270 nan 0.000 0.567 214 G N 0.044 108.822 108.800 -0.038 0.000 4.105 214 G HA2 0.090 4.050 3.960 0.000 0.000 0.172 214 G HA3 0.090 4.050 3.960 0.000 0.000 0.172 214 G C -0.227 174.603 174.900 -0.117 0.000 1.315 214 G CA 0.334 45.407 45.100 -0.045 0.000 0.994 214 G HN 0.163 nan 8.290 nan 0.000 0.441 215 V N -1.186 118.639 119.914 -0.148 0.000 3.102 215 V HA 0.842 4.962 4.120 0.000 0.000 0.312 215 V C -0.306 175.600 176.094 -0.314 0.000 1.135 215 V CA -1.362 60.820 62.300 -0.196 0.000 1.022 215 V CB 1.910 33.670 31.823 -0.106 0.000 1.056 215 V HN 0.359 nan 8.190 nan 0.000 0.436 216 R N 1.000 121.292 120.500 -0.345 0.000 2.652 216 R HA 0.396 4.736 4.340 0.000 0.000 0.272 216 R C -2.427 173.816 176.300 -0.095 0.000 1.162 216 R CA -1.961 53.901 56.100 -0.397 0.000 1.199 216 R CB -0.563 29.563 30.300 -0.290 0.000 1.166 216 R HN 0.550 nan 8.270 nan 0.000 0.597 217 P HA 0.042 nan 4.420 nan 0.000 0.262 217 P C -0.282 177.064 177.300 0.077 0.000 1.455 217 P CA 0.588 63.768 63.100 0.132 0.000 1.217 217 P CB -0.217 31.605 31.700 0.203 0.000 1.625 218 T N 0.354 114.928 114.554 0.033 0.000 3.496 218 T HA 0.070 4.420 4.350 0.000 0.000 0.253 218 T C 0.675 175.395 174.700 0.034 0.000 1.134 218 T CA 0.293 62.392 62.100 -0.002 0.000 0.993 218 T CB -0.317 68.528 68.868 -0.039 0.000 1.018 218 T HN 0.077 nan 8.240 nan 0.000 0.571 219 V N 1.243 121.201 119.914 0.074 0.000 2.487 219 V HA 0.551 4.671 4.120 0.000 0.000 0.298 219 V C 0.493 176.654 176.094 0.112 0.000 1.028 219 V CA -0.731 61.618 62.300 0.082 0.000 0.860 219 V CB 2.122 33.982 31.823 0.062 0.000 0.991 219 V HN 0.051 nan 8.190 nan 0.000 0.427 220 R N 2.487 123.064 120.500 0.129 0.000 2.573 220 R HA 0.463 4.803 4.340 0.000 0.000 0.224 220 R C 1.055 177.416 176.300 0.101 0.000 0.904 220 R CA 0.692 56.874 56.100 0.138 0.000 0.995 220 R CB 0.294 30.718 30.300 0.205 0.000 1.430 220 R HN 1.050 nan 8.270 nan 0.000 0.631 221 G N -0.083 108.772 108.800 0.092 0.000 2.606 221 G HA2 -0.396 3.564 3.960 0.000 0.000 0.285 221 G HA3 -0.396 3.564 3.960 0.000 0.000 0.285 221 G C 0.834 175.746 174.900 0.020 0.000 1.311 221 G CA 0.666 45.797 45.100 0.052 0.000 0.922 221 G HN 0.244 nan 8.290 nan 0.000 0.559 222 T N 0.461 114.959 114.554 -0.092 0.000 2.622 222 T HA 0.157 4.507 4.350 0.000 0.000 0.266 222 T C 2.557 177.114 174.700 -0.237 0.000 1.047 222 T CA 3.612 65.448 62.100 -0.439 0.000 1.159 222 T CB -0.848 67.760 68.868 -0.434 0.000 0.863 222 T HN 2.585 nan 8.240 nan 0.000 0.422 223 A N 0.017 122.769 122.820 -0.113 0.000 3.408 223 A HA -0.254 4.066 4.320 0.000 0.000 0.269 223 A C 0.872 178.425 177.584 -0.052 0.000 1.124 223 A CA 1.367 53.378 52.037 -0.043 0.000 0.999 223 A CB -1.910 17.099 19.000 0.014 0.000 1.067 223 A HN 0.501 nan 8.150 nan 0.000 0.815 224 M N -3.774 115.753 119.600 -0.123 0.000 7.319 224 M HA -0.208 4.272 4.480 0.000 0.000 0.273 224 M C 0.449 176.741 176.300 -0.013 0.000 0.480 224 M CA 1.660 56.907 55.300 -0.089 0.000 1.311 224 M CB -1.812 30.755 32.600 -0.055 0.000 0.421 224 M HN 1.380 nan 8.290 nan 0.000 0.240 225 N N -0.758 117.944 118.700 0.005 0.000 3.053 225 N HA -0.084 4.656 4.740 0.000 0.000 0.252 225 N C -2.594 172.948 175.510 0.053 0.000 1.092 225 N CA 0.121 53.188 53.050 0.028 0.000 0.668 225 N CB -0.555 37.952 38.487 0.034 0.000 1.009 225 N HN 0.421 nan 8.380 nan 0.000 0.572 226 P HA -0.081 nan 4.420 nan 0.000 0.197 226 P C 0.036 177.374 177.300 0.063 0.000 1.121 226 P CA 0.739 63.880 63.100 0.068 0.000 1.318 226 P CB 0.363 32.089 31.700 0.043 0.000 1.634 227 V N 0.663 120.625 119.914 0.079 0.000 4.573 227 V HA -0.117 4.003 4.120 0.000 0.000 0.157 227 V C 1.067 177.198 176.094 0.062 0.000 1.413 227 V CA 0.465 62.798 62.300 0.056 0.000 0.833 227 V CB -0.342 31.504 31.823 0.038 0.000 0.926 227 V HN 0.140 nan 8.190 nan 0.000 0.613 228 D N 0.468 120.916 120.400 0.080 0.000 2.264 228 D HA 0.052 4.692 4.640 0.000 0.000 0.208 228 D C 0.663 177.043 176.300 0.134 0.000 0.966 228 D CA 1.463 55.511 54.000 0.081 0.000 0.864 228 D CB 0.056 40.907 40.800 0.085 0.000 0.933 228 D HN 0.563 nan 8.370 nan 0.000 0.499 229 H N -1.925 117.188 119.070 0.071 0.000 3.112 229 H HA 0.174 4.730 4.556 0.000 0.000 0.347 229 H C -2.632 172.757 175.328 0.102 0.000 1.188 229 H CA -1.516 54.583 56.048 0.083 0.000 1.240 229 H CB 1.777 31.645 29.762 0.177 0.000 1.920 229 H HN -0.341 nan 8.280 nan 0.000 0.535 230 P HA 0.025 nan 4.420 nan 0.000 0.314 230 P C -1.053 176.387 177.300 0.234 0.000 1.521 230 P CA 0.927 64.142 63.100 0.192 0.000 0.754 230 P CB -0.770 30.956 31.700 0.044 0.000 1.692 231 H N -2.806 116.342 119.070 0.130 0.000 3.003 231 H HA 0.590 5.146 4.556 0.000 0.000 0.288 231 H C -0.584 174.723 175.328 -0.034 0.000 1.152 231 H CA -1.029 55.000 56.048 -0.031 0.000 1.625 231 H CB -0.023 29.629 29.762 -0.185 0.000 2.121 231 H HN 0.113 nan 8.280 nan 0.000 0.483 232 G N 0.237 109.026 108.800 -0.018 0.000 2.428 232 G HA2 0.634 4.594 3.960 0.000 0.000 0.305 232 G HA3 0.634 4.594 3.960 0.000 0.000 0.305 232 G C 0.368 175.245 174.900 -0.039 0.000 1.260 232 G CA 0.492 45.545 45.100 -0.079 0.000 0.853 232 G HN 1.797 nan 8.290 nan 0.000 0.480 233 G N -0.644 108.140 108.800 -0.026 0.000 2.561 233 G HA2 0.428 4.388 3.960 0.000 0.000 0.289 233 G HA3 0.428 4.388 3.960 0.000 0.000 0.289 233 G C 1.748 176.641 174.900 -0.012 0.000 1.169 233 G CA 1.805 46.897 45.100 -0.013 0.000 0.980 233 G HN 3.031 nan 8.290 nan 0.000 0.550 234 G N -1.024 107.772 108.800 -0.007 0.000 2.901 234 G HA2 0.197 4.158 3.960 0.000 0.000 0.654 234 G HA3 0.197 4.158 3.960 0.000 0.000 0.654 234 G C 0.668 175.569 174.900 0.002 0.000 1.550 234 G CA 1.148 46.249 45.100 0.001 0.000 0.978 234 G HN 2.223 nan 8.290 nan 0.000 0.566 235 E N -0.139 120.062 120.200 0.002 0.000 2.072 235 E HA 0.254 4.604 4.350 0.000 0.000 0.191 235 E C 1.753 178.363 176.600 0.017 0.000 0.985 235 E CA 1.335 57.737 56.400 0.004 0.000 0.801 235 E CB 0.044 29.744 29.700 -0.001 0.000 0.750 235 E HN 1.832 nan 8.360 nan 0.000 0.452 236 G N 0.099 108.922 108.800 0.038 0.000 4.882 236 G HA2 0.182 4.142 3.960 0.000 0.000 0.210 236 G HA3 0.182 4.142 3.960 0.000 0.000 0.210 236 G C -0.491 174.446 174.900 0.061 0.000 0.811 236 G CA -0.515 44.607 45.100 0.037 0.000 0.832 236 G HN 0.123 nan 8.290 nan 0.000 0.467 237 R N -0.735 119.833 120.500 0.112 0.000 2.906 237 R HA 0.615 4.956 4.340 0.000 0.000 0.258 237 R C 0.447 176.865 176.300 0.198 0.000 1.156 237 R CA -0.988 55.205 56.100 0.156 0.000 0.996 237 R CB 0.192 30.662 30.300 0.283 0.000 1.259 237 R HN -0.095 nan 8.270 nan 0.000 0.462 238 N N 0.030 118.822 118.700 0.153 0.000 2.414 238 N HA 0.158 4.899 4.740 0.000 0.000 0.189 238 N C -0.537 175.158 175.510 0.308 0.000 1.039 238 N CA 0.457 53.627 53.050 0.200 0.000 0.889 238 N CB -0.127 38.532 38.487 0.286 0.000 1.085 238 N HN 0.330 nan 8.380 nan 0.000 0.442 239 F N 1.135 121.164 119.950 0.133 0.000 1.948 239 F HA -0.081 4.446 4.527 0.000 0.000 0.214 239 F C 1.433 177.258 175.800 0.041 0.000 1.018 239 F CA 1.060 59.114 58.000 0.090 0.000 0.779 239 F CB -1.389 37.634 39.000 0.038 0.000 1.126 239 F HN 0.521 nan 8.300 nan 0.000 0.743 240 G N 2.006 110.945 108.800 0.233 0.000 2.317 240 G HA2 0.030 3.990 3.960 0.000 0.000 0.196 240 G HA3 0.030 3.990 3.960 0.000 0.000 0.196 240 G C -0.933 174.050 174.900 0.139 0.000 1.255 240 G CA -0.554 44.619 45.100 0.122 0.000 1.243 240 G HN 0.590 nan 8.290 nan 0.000 0.535 241 K N 0.248 120.651 120.400 0.005 0.000 2.203 241 K HA 0.641 4.961 4.320 0.000 0.000 0.251 241 K C -0.880 175.697 176.600 -0.038 0.000 0.944 241 K CA -0.641 55.724 56.287 0.131 0.000 0.829 241 K CB 1.307 33.859 32.500 0.086 0.000 1.125 241 K HN 0.606 nan 8.250 nan 0.000 0.430 242 H N 0.493 119.585 119.070 0.036 0.000 2.549 242 H HA 0.182 4.738 4.556 0.000 0.000 0.253 242 H C -2.312 172.945 175.328 -0.118 0.000 1.170 242 H CA -1.442 54.571 56.048 -0.057 0.000 0.943 242 H CB -0.198 29.630 29.762 0.110 0.000 1.849 242 H HN 0.333 nan 8.280 nan 0.000 0.603 243 P HA 0.163 nan 4.420 nan 0.000 0.292 243 P C -0.031 177.316 177.300 0.078 0.000 1.283 243 P CA -0.494 62.653 63.100 0.079 0.000 0.835 243 P CB 2.547 34.295 31.700 0.080 0.000 1.017 244 V N 2.279 122.191 119.914 -0.003 0.000 2.530 244 V HA 0.125 4.245 4.120 0.000 0.000 0.282 244 V C 0.726 176.806 176.094 -0.025 0.000 1.048 244 V CA -0.017 62.100 62.300 -0.305 0.000 0.997 244 V CB -0.385 31.287 31.823 -0.252 0.000 0.987 244 V HN 0.809 nan 8.190 nan 0.000 0.477 245 T N 6.659 121.161 114.554 -0.088 0.000 2.898 245 T HA -0.093 4.257 4.350 0.000 0.000 0.464 245 T C -1.578 173.165 174.700 0.072 0.000 0.778 245 T CA 0.136 62.234 62.100 -0.003 0.000 2.398 245 T CB -1.341 67.533 68.868 0.010 0.000 1.647 245 T HN 0.852 nan 8.240 nan 0.000 0.549 246 P HA -0.209 nan 4.420 nan 0.000 0.016 246 P C 0.867 178.267 177.300 0.166 0.000 0.608 246 P CA 0.902 64.057 63.100 0.091 0.000 1.032 246 P CB -0.450 31.280 31.700 0.051 0.000 1.901 247 W N 0.723 122.013 121.300 -0.016 0.000 2.374 247 W HA -0.014 4.647 4.660 0.000 0.000 0.288 247 W C 1.080 177.603 176.519 0.007 0.000 1.218 247 W CA 2.127 59.469 57.345 -0.004 0.000 1.245 247 W CB -0.722 28.737 29.460 -0.002 0.000 1.126 247 W HN 0.310 nan 8.180 nan 0.000 0.545 248 G N 1.048 110.029 108.800 0.302 0.000 2.502 248 G HA2 -0.207 3.753 3.960 0.000 0.000 0.273 248 G HA3 -0.207 3.753 3.960 0.000 0.000 0.273 248 G C 0.169 175.144 174.900 0.125 0.000 1.021 248 G CA -0.069 45.139 45.100 0.180 0.000 1.333 248 G HN 0.338 nan 8.290 nan 0.000 0.508 249 V N 0.589 120.484 119.914 -0.032 0.000 3.488 249 V HA -0.026 4.095 4.120 0.000 0.000 0.273 249 V C 1.813 177.872 176.094 -0.057 0.000 1.209 249 V CA 1.963 64.165 62.300 -0.162 0.000 1.179 249 V CB -0.225 31.465 31.823 -0.222 0.000 0.842 249 V HN 0.704 nan 8.190 nan 0.000 0.515 250 Q N 0.306 120.112 119.800 0.010 0.000 3.179 250 Q HA 0.196 4.536 4.340 0.000 0.000 0.328 250 Q C 1.093 177.113 176.000 0.034 0.000 1.336 250 Q CA 0.646 56.460 55.803 0.018 0.000 0.939 250 Q CB -0.585 28.171 28.738 0.032 0.000 1.658 250 Q HN 0.701 nan 8.270 nan 0.000 0.486 251 T N -0.506 114.065 114.554 0.029 0.000 13.777 251 T HA -0.399 3.951 4.350 0.000 0.000 0.419 251 T C 0.829 175.585 174.700 0.093 0.000 1.441 251 T CA 1.513 63.642 62.100 0.049 0.000 2.345 251 T CB -0.787 68.103 68.868 0.037 0.000 2.780 251 T HN 0.538 nan 8.240 nan 0.000 0.449 252 K N 0.160 120.610 120.400 0.082 0.000 9.641 252 K HA -0.105 4.215 4.320 0.000 0.000 0.509 252 K C 0.938 177.587 176.600 0.082 0.000 0.371 252 K CA 3.188 59.531 56.287 0.092 0.000 1.955 252 K CB -1.745 30.841 32.500 0.143 0.000 0.718 252 K HN 2.307 nan 8.250 nan 0.000 1.078 253 G N -0.461 108.401 108.800 0.103 0.000 2.795 253 G HA2 -0.012 3.948 3.960 0.000 0.000 0.664 253 G HA3 -0.012 3.948 3.960 0.000 0.000 0.664 253 G C -0.249 174.692 174.900 0.068 0.000 1.381 253 G CA 0.379 45.528 45.100 0.081 0.000 0.853 253 G HN 0.403 nan 8.290 nan 0.000 0.545 254 K N -0.579 119.849 120.400 0.046 0.000 1.761 254 K HA 0.698 5.018 4.320 0.000 0.000 0.267 254 K C -0.296 176.310 176.600 0.010 0.000 0.747 254 K CA -0.282 56.015 56.287 0.017 0.000 0.496 254 K CB 0.391 32.889 32.500 -0.003 0.000 2.314 254 K HN 1.021 nan 8.250 nan 0.000 0.786 255 K N 1.663 122.061 120.400 -0.003 0.000 5.587 255 K HA -0.144 4.176 4.320 0.000 0.000 0.436 255 K C -1.638 174.963 176.600 0.001 0.000 1.020 255 K CA 0.856 57.141 56.287 -0.002 0.000 1.212 255 K CB -1.422 31.082 32.500 0.007 0.000 1.905 255 K HN 0.562 nan 8.250 nan 0.000 0.351 256 T N 3.649 118.201 114.554 -0.005 0.000 2.930 256 T HA 0.699 5.049 4.350 0.000 0.000 0.290 256 T C 0.178 174.875 174.700 -0.003 0.000 1.052 256 T CA -0.832 61.266 62.100 -0.002 0.000 1.017 256 T CB 1.595 70.461 68.868 -0.004 0.000 1.137 256 T HN 0.562 nan 8.240 nan 0.000 0.511 257 R N 0.462 120.961 120.500 -0.001 0.000 3.657 257 R HA -0.225 4.115 4.340 0.000 0.000 0.533 257 R C 0.779 177.078 176.300 -0.002 0.000 0.241 257 R CA 1.250 57.349 56.100 -0.002 0.000 1.659 257 R CB -2.122 28.175 30.300 -0.004 0.000 0.920 257 R HN 1.008 nan 8.270 nan 0.000 0.599 258 S N 0.467 116.165 115.700 -0.004 0.000 3.194 258 S HA -0.236 4.234 4.470 0.000 0.000 0.667 258 S C 0.625 175.224 174.600 -0.002 0.000 2.742 258 S CA 0.971 59.169 58.200 -0.004 0.000 2.901 258 S CB -0.636 62.560 63.200 -0.007 0.000 0.318 258 S HN 0.740 nan 8.310 nan 0.000 1.690 259 N N 2.127 120.825 118.700 -0.003 0.000 2.237 259 N HA 0.042 4.782 4.740 0.000 0.000 0.222 259 N C 0.574 176.084 175.510 0.000 0.000 1.311 259 N CA 0.328 53.377 53.050 -0.002 0.000 0.880 259 N CB -0.087 38.398 38.487 -0.004 0.000 1.106 259 N HN 0.719 nan 8.380 nan 0.000 0.435 260 K N -0.572 119.829 120.400 0.002 0.000 2.311 260 K HA -0.261 4.059 4.320 0.000 0.000 0.220 260 K C 0.019 176.624 176.600 0.008 0.000 1.535 260 K CA 1.651 57.941 56.287 0.005 0.000 0.473 260 K CB -1.153 31.349 32.500 0.004 0.000 0.750 260 K HN 0.954 nan 8.250 nan 0.000 0.752 261 R N -1.196 119.310 120.500 0.011 0.000 3.701 261 R HA -0.187 4.153 4.340 0.000 0.000 0.276 261 R C 0.585 176.896 176.300 0.018 0.000 1.150 261 R CA 1.652 57.761 56.100 0.014 0.000 0.763 261 R CB -2.962 27.345 30.300 0.011 0.000 1.147 261 R HN 0.663 nan 8.270 nan 0.000 0.489 262 T N 0.441 115.006 114.554 0.019 0.000 3.313 262 T HA 0.201 4.551 4.350 0.000 0.000 0.263 262 T C -0.356 174.361 174.700 0.028 0.000 0.983 262 T CA -0.229 61.884 62.100 0.022 0.000 0.963 262 T CB 0.066 68.945 68.868 0.018 0.000 1.141 262 T HN 0.450 nan 8.240 nan 0.000 0.526 263 D N 0.438 120.857 120.400 0.032 0.000 2.384 263 D HA 0.580 5.220 4.640 0.000 0.000 0.250 263 D C 0.186 176.521 176.300 0.058 0.000 1.029 263 D CA -0.845 53.179 54.000 0.040 0.000 0.990 263 D CB 1.107 41.929 40.800 0.035 0.000 1.175 263 D HN 0.354 nan 8.370 nan 0.000 0.532 264 K N -0.820 119.627 120.400 0.079 0.000 2.246 264 K HA 0.522 4.842 4.320 0.000 0.000 0.239 264 K C -0.181 176.558 176.600 0.233 0.000 1.089 264 K CA -1.031 55.331 56.287 0.124 0.000 0.892 264 K CB 1.111 33.685 32.500 0.123 0.000 1.334 264 K HN 0.432 nan 8.250 nan 0.000 0.507 265 F N 0.831 120.786 119.950 0.009 0.000 2.536 265 F HA -0.396 4.131 4.527 0.000 0.000 0.736 265 F C 0.165 175.970 175.800 0.009 0.000 0.491 265 F CA 2.292 60.297 58.000 0.009 0.000 0.746 265 F CB -1.365 37.640 39.000 0.009 0.000 1.594 265 F HN 0.905 nan 8.300 nan 0.000 0.274 266 I N -0.752 120.120 120.570 0.504 0.000 4.761 266 I HA -0.045 4.125 4.170 0.000 0.000 0.126 266 I C 0.211 176.417 176.117 0.148 0.000 1.165 266 I CA 0.068 61.535 61.300 0.280 0.000 2.667 266 I CB -1.777 36.309 38.000 0.143 0.000 1.877 266 I HN 0.870 nan 8.210 nan 0.000 0.326 267 V N 3.154 123.173 119.914 0.174 0.000 3.751 267 V HA 0.504 4.624 4.120 0.000 0.000 0.274 267 V C 1.292 177.416 176.094 0.049 0.000 0.960 267 V CA 0.170 62.504 62.300 0.056 0.000 0.960 267 V CB 1.185 33.059 31.823 0.084 0.000 1.244 267 V HN 0.883 nan 8.190 nan 0.000 0.417 268 R N -1.712 118.804 120.500 0.027 0.000 2.526 268 R HA 0.398 4.738 4.340 0.000 0.000 0.346 268 R C 0.198 176.511 176.300 0.021 0.000 0.926 268 R CA -0.402 55.713 56.100 0.024 0.000 1.147 268 R CB 0.248 30.556 30.300 0.013 0.000 1.629 268 R HN 0.878 nan 8.270 nan 0.000 0.516 269 R N 0.000 120.514 120.500 0.023 0.000 2.786 269 R HA 0.000 4.340 4.340 0.000 0.000 0.208 269 R CA 0.000 56.111 56.100 0.019 0.000 0.921 269 R CB 0.000 30.313 30.300 0.021 0.000 0.687 269 R HN 0.000 nan 8.270 nan 0.000 0.535