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 3bbx_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 -1.874 118.508 120.400 -0.030 0.000 2.524 4 K HA 0.428 4.748 4.320 -0.000 0.000 0.181 4 K C -0.385 176.201 176.600 -0.024 0.000 1.665 4 K CA 0.170 56.442 56.287 -0.025 0.000 1.037 4 K CB 0.034 32.520 32.500 -0.023 0.000 1.476 4 K HN 0.679 nan 8.250 nan 0.000 0.583 5 C N 0.768 120.050 119.300 -0.029 0.000 3.256 5 C HA 0.602 5.062 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 1.597 121.977 120.400 -0.032 0.000 2.292 6 K HA 0.611 4.931 4.320 -0.000 0.000 0.257 6 K C -2.699 173.868 176.600 -0.057 0.000 0.940 6 K CA -0.612 55.652 56.287 -0.039 0.000 0.811 6 K CB 1.640 34.127 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 62.559 63.100 -0.088 0.000 0.900 7 P CB 1.114 32.761 31.700 -0.087 0.000 1.139 8 T N -1.057 113.449 114.554 -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 -0.523 61.530 62.100 -0.078 0.000 1.071 8 T CB -0.241 68.594 68.868 -0.055 0.000 0.988 8 T HN 0.503 nan 8.240 nan 0.000 0.543 9 S N 1.272 116.918 115.700 -0.089 0.000 2.422 9 S HA 0.473 4.943 4.470 -0.000 0.000 0.298 9 S C -2.536 172.024 174.600 -0.067 0.000 1.118 9 S CA -1.316 56.828 58.200 -0.093 0.000 1.083 9 S CB -0.029 63.116 63.200 -0.093 0.000 0.971 9 S HN 0.588 nan 8.310 nan 0.000 0.478 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 0.186 63.259 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 1.417 110.202 108.800 -0.026 0.000 2.954 11 G HA2 0.275 4.235 3.960 -0.000 0.000 0.290 11 G HA3 0.275 4.235 3.960 -0.000 0.000 0.290 11 G C -0.550 174.345 174.900 -0.008 0.000 1.574 11 G CA -0.630 44.459 45.100 -0.018 0.000 1.088 11 G HN 0.301 nan 8.290 nan 0.000 0.557 12 R N 1.036 121.536 120.500 -0.001 0.000 2.619 12 R HA 0.067 4.407 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 0.045 56.151 56.100 0.010 0.000 1.092 12 R CB 0.852 31.161 30.300 0.014 0.000 0.935 12 R HN 0.705 nan 8.270 nan 0.000 0.415 13 R N 1.366 121.886 120.500 0.033 0.000 2.457 13 R HA 0.082 4.422 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 55.437 56.100 0.056 0.000 1.025 13 R CB 0.728 31.050 30.300 0.038 0.000 1.063 13 R HN 0.499 nan 8.270 nan 0.000 0.493 14 H N 2.645 121.710 119.070 -0.009 0.000 3.282 14 H HA 0.006 4.562 4.556 -0.000 0.000 0.242 14 H C 0.037 175.360 175.328 -0.008 0.000 0.880 14 H CA 0.441 56.484 56.048 -0.008 0.000 1.392 14 H CB 0.224 29.982 29.762 -0.008 0.000 1.525 14 H HN 0.510 nan 8.280 nan 0.000 0.515 15 V N 3.763 123.635 119.914 -0.070 0.000 3.161 15 V HA 0.032 4.152 4.120 -0.000 0.000 0.228 15 V C 0.110 176.127 176.094 -0.129 0.000 1.415 15 V CA 0.342 62.593 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 0.433 nan 8.190 nan 0.000 0.478 16 V N 1.437 121.279 119.914 -0.120 0.000 3.076 16 V HA 0.334 4.454 4.120 -0.000 0.000 0.374 16 V C -0.757 175.285 176.094 -0.087 0.000 1.303 16 V CA -0.856 61.380 62.300 -0.106 0.000 1.602 16 V CB 0.415 32.203 31.823 -0.059 0.000 1.167 16 V HN 0.683 nan 8.190 nan 0.000 0.596 17 K N -0.034 120.284 120.400 -0.138 0.000 5.294 17 K HA -0.147 4.173 4.320 -0.000 0.000 0.344 17 K C -0.570 176.046 176.600 0.027 0.000 0.909 17 K CA 0.484 56.755 56.287 -0.027 0.000 1.081 17 K CB -0.931 31.559 32.500 -0.017 0.000 1.814 17 K HN 0.404 nan 8.250 nan 0.000 0.407 18 V N 1.421 121.383 119.914 0.080 0.000 2.789 18 V HA 0.740 4.860 4.120 -0.000 0.000 0.311 18 V C 0.280 176.421 176.094 0.078 0.000 1.073 18 V CA -0.977 61.361 62.300 0.062 0.000 0.921 18 V CB 2.309 34.156 31.823 0.040 0.000 1.009 18 V HN 0.277 nan 8.190 nan 0.000 0.426 19 V N 0.858 120.798 119.914 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 -1.367 60.949 62.300 0.028 0.000 1.056 19 V CB 2.078 33.916 31.823 0.024 0.000 1.093 19 V HN 0.844 nan 8.190 nan 0.000 0.468 20 N N 2.425 121.126 118.700 0.002 0.000 2.167 20 N HA 0.006 4.746 4.740 -0.000 0.000 0.258 20 N C -1.906 173.601 175.510 -0.006 0.000 1.241 20 N CA 0.068 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 -0.985 176.296 177.300 -0.032 0.000 1.067 21 P CA 0.473 63.560 63.100 -0.021 0.000 0.882 21 P CB 0.704 32.388 31.700 -0.027 0.000 0.734 22 E N -1.024 119.143 120.200 -0.055 0.000 7.510 22 E HA 0.164 4.514 4.350 -0.000 0.000 0.207 22 E C -1.746 174.785 176.600 -0.114 0.000 0.880 22 E CA -0.092 56.260 56.400 -0.080 0.000 1.680 22 E CB -1.471 28.202 29.700 -0.046 0.000 0.894 22 E HN 0.267 nan 8.360 nan 0.000 0.263 23 L N 1.556 122.698 121.223 -0.135 0.000 2.612 23 L HA 0.713 5.053 4.340 -0.000 0.000 0.256 23 L C -0.171 176.612 176.870 -0.145 0.000 0.949 23 L CA -0.768 53.998 54.840 -0.124 0.000 0.867 23 L CB 1.268 43.273 42.059 -0.090 0.000 1.417 23 L HN 0.527 nan 8.230 nan 0.000 0.414 24 H N 0.688 119.672 119.070 -0.145 0.000 2.523 24 H HA 0.372 4.928 4.556 -0.000 0.000 0.317 24 H C 0.214 175.490 175.328 -0.086 0.000 1.511 24 H CA -0.110 55.859 56.048 -0.132 0.000 1.499 24 H CB 1.860 31.574 29.762 -0.079 0.000 1.742 24 H HN 0.830 nan 8.280 nan 0.000 0.750 25 K N -0.153 120.377 120.400 0.216 0.000 2.103 25 K HA 0.077 4.397 4.320 -0.000 0.000 0.204 25 K C -0.074 176.596 176.600 0.115 0.000 1.052 25 K CA 1.158 57.524 56.287 0.132 0.000 0.945 25 K CB -0.214 32.397 32.500 0.185 0.000 0.722 25 K HN 0.802 nan 8.250 nan 0.000 0.443 26 G N -0.638 108.253 108.800 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 -1.346 173.537 174.900 -0.028 0.000 1.587 26 G CA -0.588 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 0.228 120.581 120.400 -0.079 0.000 2.761 27 K HA 0.387 4.707 4.320 -0.000 0.000 0.196 27 K C -2.530 173.985 176.600 -0.142 0.000 1.134 27 K CA -1.167 55.032 56.287 -0.148 0.000 1.082 27 K CB 1.380 33.730 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 0.097 0.000 0.999 28 P CB -0.545 31.213 31.700 0.097 0.000 1.234 29 F N -1.800 118.171 119.950 0.034 0.000 2.593 29 F HA 0.417 4.944 4.527 -0.000 0.000 0.325 29 F C -0.824 175.003 175.800 0.046 0.000 1.073 29 F CA -0.579 57.444 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 -0.017 nan 8.300 nan 0.000 0.335 30 A N 0.437 123.434 122.820 0.294 0.000 2.585 30 A HA 0.710 5.030 4.320 -0.000 0.000 0.266 30 A C -2.493 175.234 177.584 0.239 0.000 1.178 30 A CA 0.017 52.144 52.037 0.149 0.000 0.966 30 A CB -0.326 18.735 19.000 0.100 0.000 1.170 30 A HN 0.634 nan 8.150 nan 0.000 0.558 31 P HA 0.477 nan 4.420 nan 0.000 0.192 31 P C -0.096 177.456 177.300 0.421 0.000 1.709 31 P CA -0.575 62.749 63.100 0.372 0.000 1.284 31 P CB -0.179 31.640 31.700 0.198 0.000 1.895 32 L N -1.612 119.970 121.223 0.598 0.000 2.218 32 L HA -0.289 4.051 4.340 -0.000 0.000 0.365 32 L C 0.182 177.201 176.870 0.248 0.000 1.198 32 L CA 0.689 55.847 54.840 0.530 0.000 1.228 32 L CB -0.965 41.413 42.059 0.532 0.000 0.703 32 L HN 0.176 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 0.199 4.539 4.340 -0.000 0.000 0.184 33 L C 1.589 178.501 176.870 0.069 0.000 1.317 33 L CA 0.956 55.846 54.840 0.083 0.000 2.279 33 L CB 0.136 42.230 42.059 0.058 0.000 2.140 33 L HN 1.174 nan 8.230 nan 0.000 1.029 34 E N -1.419 118.818 120.200 0.062 0.000 2.370 34 E HA 0.029 4.379 4.350 -0.000 0.000 0.195 34 E C -0.155 176.454 176.600 0.015 0.000 1.001 34 E CA -0.222 56.198 56.400 0.034 0.000 1.531 34 E CB -0.325 29.384 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 0.269 4.589 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 0.347 56.639 56.287 0.009 0.000 1.019 35 K CB -0.762 31.768 32.500 0.051 0.000 1.101 35 K HN 0.398 nan 8.250 nan 0.000 0.397 36 N N -0.439 118.215 118.700 -0.077 0.000 2.961 36 N HA 0.171 4.911 4.740 -0.000 0.000 0.245 36 N C -0.794 174.672 175.510 -0.072 0.000 1.404 36 N CA -0.828 52.144 53.050 -0.130 0.000 0.880 36 N CB 1.252 39.616 38.487 -0.204 0.000 1.461 36 N HN 0.360 nan 8.380 nan 0.000 0.510 37 S N 0.194 115.851 115.700 -0.070 0.000 2.666 37 S HA 0.321 4.791 4.470 -0.000 0.000 0.230 37 S C 0.830 175.418 174.600 -0.019 0.000 1.146 37 S CA 0.386 58.564 58.200 -0.038 0.000 1.162 37 S CB 0.575 63.754 63.200 -0.036 0.000 1.085 37 S HN 0.835 nan 8.310 nan 0.000 0.514 38 K N -0.532 119.861 120.400 -0.012 0.000 2.474 38 K HA 0.502 4.822 4.320 -0.000 0.000 0.204 38 K C 0.134 176.732 176.600 -0.003 0.000 1.220 38 K CA 0.444 56.729 56.287 -0.003 0.000 0.966 38 K CB -0.011 32.487 32.500 -0.004 0.000 1.049 38 K HN 0.737 nan 8.250 nan 0.000 0.554 39 S N -0.942 114.754 115.700 -0.007 0.000 3.235 39 S HA -0.032 4.438 4.470 -0.000 0.000 0.853 39 S C 0.500 175.097 174.600 -0.005 0.000 1.080 39 S CA -0.053 58.143 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 2.575 111.373 108.800 -0.003 0.000 2.441 40 G HA2 0.576 4.536 3.960 -0.000 0.000 0.258 40 G HA3 0.576 4.536 3.960 -0.000 0.000 0.258 40 G C 1.093 175.992 174.900 -0.000 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 -1.623 107.180 108.800 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 0.664 175.572 174.900 0.014 0.000 1.654 41 G CA -0.024 45.082 45.100 0.010 0.000 0.685 41 G HN 0.583 nan 8.290 nan 0.000 0.694 42 R N 0.302 120.811 120.500 0.015 0.000 2.719 42 R HA 0.407 4.747 4.340 -0.000 0.000 0.233 42 R C -1.169 175.133 176.300 0.003 0.000 1.257 42 R CA -0.632 55.474 56.100 0.008 0.000 1.109 42 R CB 1.105 31.413 30.300 0.013 0.000 1.447 42 R HN 0.334 nan 8.270 nan 0.000 0.537 43 N N 1.094 119.794 118.700 -0.001 0.000 2.469 43 N HA 0.227 4.967 4.740 -0.000 0.000 0.253 43 N C -1.895 173.621 175.510 0.011 0.000 0.970 43 N CA -0.246 52.806 53.050 0.003 0.000 0.940 43 N CB 0.556 39.042 38.487 -0.002 0.000 1.128 43 N HN 0.587 nan 8.380 nan 0.000 0.503 44 N N 1.456 120.164 118.700 0.013 0.000 3.452 44 N HA 0.221 4.961 4.740 -0.000 0.000 0.231 44 N C -2.237 173.281 175.510 0.013 0.000 1.264 44 N CA -0.702 52.357 53.050 0.016 0.000 0.928 44 N CB 0.831 39.328 38.487 0.016 0.000 1.547 44 N HN 0.577 nan 8.380 nan 0.000 0.509 45 N N 0.824 119.531 118.700 0.012 0.000 2.682 45 N HA 0.362 5.102 4.740 -0.000 0.000 0.252 45 N C -0.375 175.139 175.510 0.007 0.000 1.081 45 N CA 0.117 53.172 53.050 0.008 0.000 0.844 45 N CB 0.683 39.175 38.487 0.007 0.000 1.167 45 N HN 0.781 nan 8.380 nan 0.000 0.523 46 G N 3.497 112.301 108.800 0.007 0.000 2.216 46 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.263 46 G HA3 -0.241 3.719 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 1.130 46.233 45.100 0.006 0.000 1.227 46 G HN 0.855 nan 8.290 nan 0.000 0.407 47 R N -1.273 119.231 120.500 0.008 0.000 4.101 47 R HA -0.154 4.186 4.340 -0.000 0.000 0.078 47 R C 0.913 177.219 176.300 0.010 0.000 0.289 47 R CA 0.002 56.107 56.100 0.008 0.000 0.569 47 R CB -1.163 29.141 30.300 0.006 0.000 0.977 47 R HN 0.566 nan 8.270 nan 0.000 0.568 48 I N 2.974 123.549 120.570 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 1.114 62.421 61.300 0.013 0.000 1.431 48 I CB -0.468 37.538 38.000 0.010 0.000 1.320 48 I HN 0.680 nan 8.210 nan 0.000 0.583 49 T N 3.357 117.926 114.554 0.024 0.000 2.544 49 T HA -0.188 4.162 4.350 -0.000 0.000 0.264 49 T C 0.582 175.305 174.700 0.038 0.000 1.096 49 T CA 2.098 64.219 62.100 0.035 0.000 1.181 49 T CB -0.302 68.597 68.868 0.051 0.000 0.864 49 T HN 0.850 nan 8.240 nan 0.000 0.415 50 T N 1.224 115.805 114.554 0.045 0.000 0.549 50 T HA -0.073 4.277 4.350 -0.000 0.000 0.773 50 T C -0.400 174.342 174.700 0.069 0.000 0.992 50 T CA 0.294 62.422 62.100 0.046 0.000 4.072 50 T CB -0.478 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 0.936 121.494 120.500 0.097 0.000 2.557 51 R HA -0.187 4.153 4.340 -0.000 0.000 0.289 51 R C 0.423 176.793 176.300 0.117 0.000 1.001 51 R CA 1.353 57.523 56.100 0.117 0.000 0.869 51 R CB -1.934 28.401 30.300 0.057 0.000 2.320 51 R HN 0.996 nan 8.270 nan 0.000 0.517 52 H N 1.963 121.056 119.070 0.038 0.000 2.935 52 H HA 0.355 4.911 4.556 -0.000 0.000 0.376 52 H C 0.917 176.257 175.328 0.021 0.000 1.307 52 H CA 0.348 56.413 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 -1.443 119.138 120.570 0.020 0.000 8.588 53 I HA 0.006 4.176 4.170 -0.000 0.000 0.130 53 I C 0.394 176.471 176.117 -0.067 0.000 1.859 53 I CA 1.511 62.769 61.300 -0.069 0.000 2.037 53 I CB -0.897 37.001 38.000 -0.170 0.000 3.859 53 I HN 1.318 nan 8.210 nan 0.000 0.169 54 G N 3.163 111.906 108.800 -0.095 0.000 2.944 54 G HA2 0.706 4.666 3.960 -0.000 0.000 0.471 54 G HA3 0.706 4.666 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 -0.190 44.853 45.100 -0.095 0.000 1.087 54 G HN 2.007 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 0.938 4.898 3.960 -0.000 0.000 0.234 55 G HA3 0.938 4.898 3.960 -0.000 0.000 0.234 55 G C 0.735 175.478 174.900 -0.263 0.000 1.204 55 G CA 1.346 46.314 45.100 -0.221 0.000 0.939 55 G HN 2.776 nan 8.290 nan 0.000 0.491 56 G N -1.023 107.546 108.800 -0.385 0.000 2.915 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 -0.014 174.880 174.900 -0.010 0.000 1.414 56 G CA 0.535 45.444 45.100 -0.319 0.000 1.053 56 G HN 0.902 nan 8.290 nan 0.000 0.598 57 H N 0.836 119.895 119.070 -0.019 0.000 2.560 57 H HA 0.511 5.067 4.556 -0.000 0.000 0.266 57 H C 0.943 176.279 175.328 0.013 0.000 1.585 57 H CA 0.056 56.110 56.048 0.010 0.000 1.570 57 H CB 0.386 30.174 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 0.137 0.000 6.865 58 K HA -0.230 4.090 4.320 -0.000 0.000 0.761 58 K C -1.335 175.280 176.600 0.025 0.000 2.274 58 K CA 0.784 57.105 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 1.587 121.384 119.800 -0.004 0.000 2.257 59 Q HA 0.761 5.101 4.340 -0.000 0.000 0.423 59 Q C -0.817 175.184 176.000 0.002 0.000 0.482 59 Q CA -0.273 55.529 55.803 -0.003 0.000 1.035 59 Q CB 0.198 28.934 28.738 -0.004 0.000 0.805 59 Q HN 1.560 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 -1.082 176.581 177.584 0.133 0.000 2.343 60 A CA 0.592 52.659 52.037 0.049 0.000 0.694 60 A CB -1.726 17.300 19.000 0.043 0.000 0.874 60 A HN 1.659 nan 8.150 nan 0.000 0.351 61 Y N -1.033 119.235 120.300 -0.052 0.000 2.758 61 Y HA -0.106 4.444 4.550 -0.000 0.000 0.065 61 Y C 1.033 176.874 175.900 -0.098 0.000 1.918 61 Y CA 1.539 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 3.995 124.404 120.500 -0.152 0.000 2.039 62 R HA 0.232 4.572 4.340 -0.000 0.000 0.218 62 R C 0.796 176.900 176.300 -0.327 0.000 1.220 62 R CA 1.854 57.850 56.100 -0.173 0.000 0.993 62 R CB -0.024 30.201 30.300 -0.125 0.000 0.881 62 R HN 0.776 nan 8.270 nan 0.000 0.450 63 I N -1.119 119.192 120.570 -0.432 0.000 9.256 63 I HA -0.311 3.859 4.170 -0.000 0.000 0.140 63 I C 0.311 176.191 176.117 -0.396 0.000 1.871 63 I CA 0.834 61.803 61.300 -0.552 0.000 2.039 63 I CB -1.564 35.916 38.000 -0.867 0.000 3.985 63 I HN 0.248 nan 8.210 nan 0.000 0.170 64 V N -2.846 116.824 119.914 -0.406 0.000 3.987 64 V HA 0.719 4.839 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 0.131 62.211 62.300 -0.367 0.000 0.898 64 V CB 0.872 32.574 31.823 -0.203 0.000 1.081 64 V HN 1.326 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 -1.372 174.609 176.300 -0.532 0.000 3.116 65 D CA 1.320 55.151 54.000 -0.282 0.000 2.688 65 D CB -0.309 40.448 40.800 -0.072 0.000 1.183 65 D HN 0.591 nan 8.370 nan 0.000 0.934 66 F N 1.411 121.363 119.950 0.003 0.000 4.325 66 F HA 0.185 4.712 4.527 -0.000 0.000 0.323 66 F C 1.547 177.336 175.800 -0.018 0.000 1.230 66 F CA -0.223 57.766 58.000 -0.019 0.000 0.897 66 F CB -0.374 38.611 39.000 -0.025 0.000 1.899 66 F HN 0.469 nan 8.300 nan 0.000 0.484 67 K N 1.350 121.891 120.400 0.235 0.000 2.405 67 K HA -0.355 3.965 4.320 -0.000 0.000 0.220 67 K C -0.387 176.256 176.600 0.072 0.000 0.714 67 K CA 2.413 58.760 56.287 0.099 0.000 1.146 67 K CB -1.028 31.518 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 -0.099 176.208 176.300 0.012 0.000 1.014 68 R CA 0.456 56.583 56.100 0.044 0.000 0.616 68 R CB -1.885 28.451 30.300 0.059 0.000 1.598 68 R HN 0.493 nan 8.270 nan 0.000 0.400 69 N N 1.652 120.350 118.700 -0.003 0.000 2.084 69 N HA -0.107 4.633 4.740 -0.000 0.000 0.190 69 N C 0.922 176.404 175.510 -0.047 0.000 1.030 69 N CA 1.169 54.208 53.050 -0.019 0.000 0.849 69 N CB 0.088 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 0.952 121.299 120.400 -0.088 0.000 2.508 70 K HA -0.095 4.225 4.320 -0.000 0.000 0.273 70 K C -0.408 176.125 176.600 -0.112 0.000 0.964 70 K CA 0.612 56.805 56.287 -0.155 0.000 0.948 70 K CB 0.522 32.827 32.500 -0.327 0.000 0.917 70 K HN -0.037 nan 8.250 nan 0.000 0.512 71 D N 0.637 120.971 120.400 -0.110 0.000 3.093 71 D HA 0.240 4.880 4.640 -0.000 0.000 0.200 71 D C -0.513 175.767 176.300 -0.034 0.000 1.344 71 D CA -0.128 53.841 54.000 -0.052 0.000 1.133 71 D CB -0.189 40.591 40.800 -0.034 0.000 1.188 71 D HN 0.649 nan 8.370 nan 0.000 0.583 72 G N 0.495 109.288 108.800 -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 -0.439 174.465 174.900 0.007 0.000 0.660 72 G CA 0.740 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 2.182 122.771 120.570 0.033 0.000 2.627 73 I HA 0.266 4.436 4.170 -0.000 0.000 0.288 73 I C -2.527 173.703 176.117 0.188 0.000 1.202 73 I CA -2.006 59.331 61.300 0.061 0.000 1.050 73 I CB 3.099 41.078 38.000 -0.036 0.000 1.264 73 I HN 0.014 nan 8.210 nan 0.000 0.429 74 P HA 0.281 nan 4.420 nan 0.000 0.269 74 P C -0.443 176.922 177.300 0.109 0.000 1.252 74 P CA -0.060 63.113 63.100 0.122 0.000 0.780 74 P CB 0.588 32.324 31.700 0.060 0.000 0.829 75 A N 3.603 126.438 122.820 0.025 0.000 2.271 75 A HA 0.632 4.952 4.320 -0.000 0.000 0.288 75 A C -0.426 177.053 177.584 -0.176 0.000 1.094 75 A CA -0.339 51.520 52.037 -0.295 0.000 0.828 75 A CB 0.722 19.431 19.000 -0.485 0.000 1.091 75 A HN 0.354 nan 8.150 nan 0.000 0.493 76 V N 0.903 120.686 119.914 -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 -0.654 61.570 62.300 -0.126 0.000 0.894 76 V CB 1.681 33.451 31.823 -0.089 0.000 1.008 76 V HN 0.660 nan 8.190 nan 0.000 0.425 77 V N 4.306 124.167 119.914 -0.088 0.000 2.425 77 V HA 0.085 4.205 4.120 -0.000 0.000 0.276 77 V C 1.454 177.520 176.094 -0.048 0.000 1.017 77 V CA 0.415 62.674 62.300 -0.068 0.000 1.062 77 V CB 0.811 32.616 31.823 -0.030 0.000 0.997 77 V HN 0.968 nan 8.190 nan 0.000 0.476 78 E N 3.497 123.662 120.200 -0.057 0.000 2.046 78 E HA -0.008 4.342 4.350 -0.000 0.000 0.190 78 E C 0.883 177.508 176.600 0.042 0.000 0.982 78 E CA 0.804 57.189 56.400 -0.025 0.000 0.800 78 E CB 0.322 29.992 29.700 -0.051 0.000 0.756 78 E HN 0.586 nan 8.360 nan 0.000 0.449 79 R N -1.349 119.192 120.500 0.067 0.000 2.833 79 R HA 0.261 4.601 4.340 -0.000 0.000 0.259 79 R C -1.452 174.890 176.300 0.070 0.000 1.047 79 R CA -0.275 55.891 56.100 0.110 0.000 0.916 79 R CB 0.333 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 2.013 123.237 121.223 0.003 0.000 2.464 80 L HA 0.482 4.822 4.340 -0.000 0.000 0.264 80 L C 0.210 177.036 176.870 -0.073 0.000 1.199 80 L CA 0.150 54.971 54.840 -0.032 0.000 0.818 80 L CB 0.834 42.825 42.059 -0.112 0.000 1.102 80 L HN 0.618 nan 8.230 nan 0.000 0.473 81 E N 0.020 120.212 120.200 -0.015 0.000 2.392 81 E HA 0.216 4.566 4.350 -0.000 0.000 0.279 81 E C -1.904 174.744 176.600 0.079 0.000 0.964 81 E CA -0.770 55.615 56.400 -0.025 0.000 0.777 81 E CB 2.560 32.322 29.700 0.103 0.000 1.249 81 E HN 0.364 nan 8.360 nan 0.000 0.449 82 Y N 2.655 122.931 120.300 -0.041 0.000 2.350 82 Y HA 0.303 4.853 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 -0.559 57.538 58.100 -0.004 0.000 1.166 82 Y CB 0.814 39.262 38.460 -0.020 0.000 1.168 82 Y HN 0.322 nan 8.280 nan 0.000 0.502 83 D N 8.642 128.734 120.400 -0.513 0.000 2.308 83 D HA 0.357 4.997 4.640 -0.000 0.000 0.242 83 D C -2.813 173.094 176.300 -0.655 0.000 1.059 83 D CA -2.194 51.585 54.000 -0.368 0.000 0.830 83 D CB 2.087 42.778 40.800 -0.182 0.000 1.161 83 D HN 0.312 nan 8.370 nan 0.000 0.494 84 P HA 0.074 nan 4.420 nan 0.000 0.270 84 P C 0.317 177.548 177.300 -0.115 0.000 1.221 84 P CA 0.265 63.188 63.100 -0.296 0.000 0.788 84 P CB 0.483 32.095 31.700 -0.147 0.000 0.904 85 N N -1.499 117.185 118.700 -0.028 0.000 2.030 85 N HA -0.285 4.455 4.740 -0.000 0.000 0.222 85 N C -0.113 175.406 175.510 0.015 0.000 0.773 85 N CA 2.365 55.419 53.050 0.007 0.000 3.553 85 N CB -1.281 37.206 38.487 0.000 0.000 0.757 85 N HN 0.563 nan 8.380 nan 0.000 0.362 86 R N 0.653 121.146 120.500 -0.011 0.000 2.229 86 R HA 0.606 4.946 4.340 -0.000 0.000 0.332 86 R C -0.584 175.719 176.300 0.004 0.000 0.989 86 R CA -0.291 55.812 56.100 0.005 0.000 0.842 86 R CB 1.392 31.698 30.300 0.009 0.000 1.119 86 R HN 0.199 nan 8.270 nan 0.000 0.456 87 S N 1.761 117.477 115.700 0.027 0.000 3.483 87 S HA 0.470 4.940 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 -0.251 57.944 58.200 -0.009 0.000 0.938 87 S CB 0.895 64.121 63.200 0.044 0.000 1.453 87 S HN 0.830 nan 8.310 nan 0.000 0.494 88 A N 2.933 125.684 122.820 -0.116 0.000 2.504 88 A HA 0.408 4.728 4.320 -0.000 0.000 0.263 88 A C 0.427 177.982 177.584 -0.047 0.000 0.885 88 A CA -0.470 51.526 52.037 -0.067 0.000 1.086 88 A CB -0.747 18.275 19.000 0.037 0.000 1.203 88 A HN 0.789 nan 8.150 nan 0.000 0.496 89 N N -1.407 117.236 118.700 -0.095 0.000 1.424 89 N HA -0.262 4.478 4.740 -0.000 0.000 0.101 89 N C 0.406 175.928 175.510 0.020 0.000 0.812 89 N CA 1.746 54.804 53.050 0.014 0.000 0.837 89 N CB -0.478 38.044 38.487 0.058 0.000 0.857 89 N HN 0.583 nan 8.380 nan 0.000 0.705 90 I N -1.363 119.241 120.570 0.056 0.000 5.201 90 I HA 0.215 4.385 4.170 -0.000 0.000 0.391 90 I C -0.213 176.006 176.117 0.171 0.000 0.965 90 I CA 0.942 62.293 61.300 0.086 0.000 1.614 90 I CB 0.151 38.155 38.000 0.007 0.000 2.546 90 I HN 0.877 nan 8.210 nan 0.000 0.811 91 A N 0.401 123.302 122.820 0.135 0.000 6.624 91 A HA -0.258 4.062 4.320 -0.000 0.000 0.256 91 A C 0.096 177.758 177.584 0.130 0.000 2.105 91 A CA 1.495 53.592 52.037 0.100 0.000 0.727 91 A CB -0.925 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 -1.639 119.577 121.223 -0.012 0.000 3.112 92 L HA 0.665 5.005 4.340 -0.000 0.000 0.166 92 L C 0.647 177.371 176.870 -0.244 0.000 1.170 92 L CA 1.521 56.226 54.840 -0.225 0.000 0.854 92 L CB 0.213 42.166 42.059 -0.177 0.000 1.424 92 L HN 2.174 nan 8.230 nan 0.000 0.542 93 V N 1.010 120.807 119.914 -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 0.729 62.873 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 0.619 nan 8.190 nan 0.000 0.501 94 L N 6.749 127.776 121.223 -0.326 0.000 2.385 94 L HA 0.843 5.183 4.340 -0.000 0.000 0.273 94 L C -0.545 176.135 176.870 -0.316 0.000 0.990 94 L CA -0.447 54.236 54.840 -0.262 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 2.396 122.673 120.300 -0.038 0.000 2.334 95 Y HA 0.336 4.886 4.550 -0.000 0.000 0.325 95 Y C 0.537 176.423 175.900 -0.023 0.000 1.308 95 Y CA -0.563 57.521 58.100 -0.027 0.000 1.389 95 Y CB 0.808 39.253 38.460 -0.026 0.000 1.328 95 Y HN 0.404 nan 8.280 nan 0.000 0.532 96 K N 2.813 123.312 120.400 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 0.341 56.677 56.287 0.081 0.000 1.209 96 K CB -0.883 31.654 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 0.072 0.000 4.610 97 D HA -0.028 4.612 4.640 -0.000 0.000 0.202 97 D C 0.590 176.918 176.300 0.047 0.000 1.379 97 D CA -0.053 53.972 54.000 0.042 0.000 0.941 97 D CB -1.130 39.685 40.800 0.025 0.000 1.336 97 D HN 0.269 nan 8.370 nan 0.000 0.931 98 G N 0.413 109.238 108.800 0.042 0.000 2.320 98 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.291 98 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.291 98 G C 0.320 175.247 174.900 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 -0.165 120.101 120.200 0.109 0.000 2.392 99 E HA 0.591 4.941 4.350 -0.000 0.000 0.256 99 E C 0.816 177.509 176.600 0.155 0.000 1.145 99 E CA -0.371 56.118 56.400 0.150 0.000 0.929 99 E CB 0.259 30.079 29.700 0.201 0.000 0.998 99 E HN 0.273 nan 8.360 nan 0.000 0.442 100 R N 2.734 123.298 120.500 0.107 0.000 2.928 100 R HA 0.196 4.535 4.340 -0.000 0.000 0.248 100 R C -0.302 175.973 176.300 -0.041 0.000 1.796 100 R CA -0.581 55.512 56.100 -0.013 0.000 1.477 100 R CB 0.444 30.688 30.300 -0.093 0.000 1.484 100 R HN 0.467 nan 8.270 nan 0.000 0.623 101 R N 0.171 120.703 120.500 0.053 0.000 2.879 101 R HA 0.182 4.522 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 0.112 56.237 56.100 0.041 0.000 1.062 101 R CB 0.052 30.445 30.300 0.156 0.000 1.093 101 R HN 0.387 nan 8.270 nan 0.000 0.510 102 Y N -1.180 119.091 120.300 -0.049 0.000 2.921 102 Y HA 0.195 4.745 4.550 -0.000 0.000 0.246 102 Y C 0.076 175.936 175.900 -0.066 0.000 1.030 102 Y CA -0.102 57.952 58.100 -0.076 0.000 1.338 102 Y CB 0.677 39.060 38.460 -0.128 0.000 1.493 102 Y HN 0.142 nan 8.280 nan 0.000 0.452 103 I N 0.300 120.939 120.570 0.115 0.000 9.167 103 I HA -0.261 3.909 4.170 -0.000 0.000 0.127 103 I C -1.251 174.908 176.117 0.071 0.000 1.869 103 I CA -0.129 61.211 61.300 0.066 0.000 2.039 103 I CB -0.822 37.209 38.000 0.053 0.000 3.968 103 I HN -0.011 nan 8.210 nan 0.000 0.170 104 L N 3.283 124.546 121.223 0.067 0.000 2.287 104 L HA 0.438 4.777 4.340 -0.000 0.000 0.280 104 L C 0.885 177.835 176.870 0.134 0.000 1.055 104 L CA -0.296 54.605 54.840 0.101 0.000 0.863 104 L CB 0.619 42.756 42.059 0.131 0.000 1.245 104 L HN 0.864 nan 8.230 nan 0.000 0.432 105 A N 6.985 129.871 122.820 0.111 0.000 2.547 105 A HA 0.118 4.438 4.320 -0.000 0.000 0.269 105 A C -1.922 175.746 177.584 0.140 0.000 1.041 105 A CA -0.280 51.822 52.037 0.108 0.000 0.855 105 A CB -0.904 18.146 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 1.051 178.417 177.300 0.110 0.000 1.301 106 P CA -0.485 62.694 63.100 0.132 0.000 0.745 106 P CB 0.559 32.326 31.700 0.112 0.000 1.331 107 K N 0.309 120.763 120.400 0.090 0.000 2.028 107 K HA 0.120 4.440 4.320 -0.000 0.000 0.211 107 K C 0.754 177.404 176.600 0.084 0.000 1.034 107 K CA 1.163 57.510 56.287 0.101 0.000 0.999 107 K CB -1.407 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 1.397 110.236 108.800 0.065 0.000 2.239 108 G HA2 0.254 4.214 3.960 -0.000 0.000 0.278 108 G HA3 0.254 4.214 3.960 -0.000 0.000 0.278 108 G C -0.219 174.709 174.900 0.046 0.000 1.071 108 G CA 0.206 45.337 45.100 0.052 0.000 1.198 108 G HN 0.295 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 1.327 178.213 176.870 0.026 0.000 1.515 109 L CA -0.116 54.745 54.840 0.035 0.000 2.255 109 L CB -0.439 41.644 42.059 0.041 0.000 2.182 109 L HN 0.513 nan 8.230 nan 0.000 0.747 110 K N 0.288 120.701 120.400 0.021 0.000 2.020 110 K HA -0.275 4.045 4.320 -0.000 0.000 0.142 110 K C 0.394 177.001 176.600 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 30.613 32.500 0.020 0.000 0.566 110 K HN 1.019 nan 8.250 nan 0.000 0.927 111 A N 1.831 124.660 122.820 0.015 0.000 3.113 111 A HA 0.135 4.455 4.320 -0.000 0.000 0.307 111 A C 1.688 179.274 177.584 0.003 0.000 1.982 111 A CA 2.821 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 0.903 109.700 108.800 -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 0.804 45.894 45.100 -0.016 0.000 1.023 112 G HN 1.894 nan 8.290 nan 0.000 0.755 113 D N -1.139 119.256 120.400 -0.009 0.000 10.852 113 D HA -0.101 4.539 4.640 -0.000 0.000 0.361 113 D C 1.106 177.400 176.300 -0.010 0.000 3.101 113 D CA 1.335 55.331 54.000 -0.006 0.000 2.575 113 D CB -0.698 40.101 40.800 -0.001 0.000 1.168 113 D HN 0.785 nan 8.370 nan 0.000 0.953 114 Q N -0.433 119.366 119.800 -0.002 0.000 1.579 114 Q HA 0.163 4.503 4.340 -0.000 0.000 0.490 114 Q C 0.300 176.299 176.000 -0.002 0.000 0.970 114 Q CA 1.353 57.157 55.803 0.002 0.000 0.898 114 Q CB -0.046 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 0.753 121.328 120.570 0.008 0.000 7.505 115 I HA -0.234 3.936 4.170 -0.000 0.000 0.126 115 I C -1.437 174.705 176.117 0.041 0.000 1.841 115 I CA 0.265 61.574 61.300 0.014 0.000 2.037 115 I CB -0.970 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 -0.548 175.492 176.000 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 31.314 28.738 0.051 0.000 1.373 116 Q HN 0.687 nan 8.270 nan 0.000 0.409 117 S N 0.117 115.863 115.700 0.076 0.000 2.759 117 S HA 0.989 5.459 4.470 -0.000 0.000 0.310 117 S C 0.173 174.790 174.600 0.028 0.000 1.123 117 S CA -0.323 57.908 58.200 0.051 0.000 0.959 117 S CB 1.656 64.889 63.200 0.056 0.000 1.172 117 S HN 1.443 nan 8.310 nan 0.000 0.539 118 G N -0.698 108.113 108.800 0.018 0.000 2.663 118 G HA2 0.039 3.999 3.960 -0.000 0.000 0.686 118 G HA3 0.039 3.999 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 44.503 45.100 0.009 0.000 0.795 118 G HN 1.389 nan 8.290 nan 0.000 0.627 119 V N 1.621 121.540 119.914 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 0.870 32.699 31.823 0.011 0.000 0.916 119 V HN 1.288 nan 8.190 nan 0.000 0.490 120 D N 2.120 122.526 120.400 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 55.376 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 0.605 123.433 122.820 0.013 0.000 2.572 121 A HA 0.889 5.209 4.320 -0.000 0.000 0.295 121 A C -0.067 177.527 177.584 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 20.523 19.000 0.022 0.000 1.291 121 A HN 0.994 nan 8.150 nan 0.000 0.404 122 A N 0.872 123.702 122.820 0.016 0.000 2.591 122 A HA 0.346 4.666 4.320 -0.000 0.000 0.244 122 A C 0.105 177.697 177.584 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 0.754 nan 8.150 nan 0.000 0.514 123 I N 3.838 124.414 120.570 0.010 0.000 2.224 123 I HA 0.111 4.281 4.170 -0.000 0.000 0.293 123 I C 0.933 177.054 176.117 0.007 0.000 1.155 123 I CA -0.071 61.234 61.300 0.008 0.000 1.297 123 I CB -0.398 37.605 38.000 0.004 0.000 1.487 123 I HN 0.910 nan 8.210 nan 0.000 0.564 124 K N 5.477 125.883 120.400 0.010 0.000 4.355 124 K HA 0.595 4.915 4.320 -0.000 0.000 0.265 124 K C -2.184 174.422 176.600 0.010 0.000 1.289 124 K CA -0.280 56.012 56.287 0.009 0.000 1.755 124 K CB -0.128 32.379 32.500 0.012 0.000 2.770 124 K HN 0.057 nan 8.250 nan 0.000 0.626 125 P HA 0.206 nan 4.420 nan 0.000 0.434 125 P C 0.273 177.598 177.300 0.042 0.000 1.353 125 P CA -0.114 63.004 63.100 0.030 0.000 1.764 125 P CB 1.354 33.069 31.700 0.024 0.000 1.848 126 G N 1.090 109.911 108.800 0.034 0.000 2.505 126 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.214 126 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.214 126 G C 0.480 175.405 174.900 0.042 0.000 1.237 126 G CA 0.912 46.032 45.100 0.033 0.000 0.802 126 G HN 0.470 nan 8.290 nan 0.000 0.549 127 N N -2.901 115.826 118.700 0.045 0.000 3.039 127 N HA 0.359 5.099 4.740 -0.000 0.000 0.257 127 N C -0.661 174.871 175.510 0.037 0.000 1.497 127 N CA -0.463 52.616 53.050 0.048 0.000 0.861 127 N CB 1.027 39.557 38.487 0.072 0.000 1.479 127 N HN 0.119 nan 8.380 nan 0.000 0.547 128 T N 0.712 115.283 114.554 0.029 0.000 2.716 128 T HA 0.316 4.666 4.350 -0.000 0.000 0.335 128 T C -0.326 174.388 174.700 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 68.932 68.868 0.015 0.000 0.993 128 T HN 0.382 nan 8.240 nan 0.000 0.547 129 L N 1.369 122.603 121.223 0.018 0.000 2.787 129 L HA 0.312 4.652 4.340 -0.000 0.000 0.260 129 L C -2.751 174.128 176.870 0.014 0.000 0.921 129 L CA -1.981 52.869 54.840 0.016 0.000 0.984 129 L CB 2.546 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 0.074 nan 4.420 nan 0.000 0.258 130 P C 0.628 177.937 177.300 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 32.262 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 1.960 178.257 176.300 -0.006 0.000 1.075 131 M CA 2.100 57.403 55.300 0.005 0.000 1.082 131 M CB -0.286 32.318 32.600 0.008 0.000 1.355 131 M HN 0.296 nan 8.290 nan 0.000 0.402 132 R N 0.114 120.613 120.500 -0.001 0.000 2.115 132 R HA -0.150 4.190 4.340 -0.000 0.000 0.239 132 R C 0.581 176.869 176.300 -0.020 0.000 1.133 132 R CA 1.539 57.626 56.100 -0.022 0.000 0.935 132 R CB -0.961 29.342 30.300 0.006 0.000 0.853 132 R HN 0.477 nan 8.270 nan 0.000 0.433 133 N N 1.217 119.915 118.700 -0.004 0.000 3.115 133 N HA 0.096 4.836 4.740 -0.000 0.000 0.305 133 N C -0.497 175.010 175.510 -0.005 0.000 1.305 133 N CA 0.714 53.762 53.050 -0.003 0.000 1.154 133 N CB 0.071 38.561 38.487 0.004 0.000 1.454 133 N HN 0.249 nan 8.380 nan 0.000 0.551 134 I N -0.016 120.547 120.570 -0.012 0.000 2.680 134 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 134 I C -1.990 174.117 176.117 -0.017 0.000 1.244 134 I CA -1.750 59.544 61.300 -0.011 0.000 1.042 134 I CB 2.904 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 1.226 178.516 177.300 -0.017 0.000 1.231 135 P CA 0.240 63.330 63.100 -0.015 0.000 0.673 135 P CB 0.196 31.890 31.700 -0.010 0.000 0.768 136 V N -4.054 115.852 119.914 -0.014 0.000 3.052 136 V HA 0.292 4.412 4.120 -0.000 0.000 0.254 136 V C 1.139 177.226 176.094 -0.013 0.000 1.100 136 V CA 0.690 62.982 62.300 -0.013 0.000 1.112 136 V CB -1.533 30.285 31.823 -0.009 0.000 0.738 136 V HN 0.605 nan 8.190 nan 0.000 0.469 137 G N 2.101 110.893 108.800 -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 0.864 175.755 174.900 -0.015 0.000 0.938 137 G CA 1.109 46.198 45.100 -0.017 0.000 1.271 137 G HN 1.475 nan 8.290 nan 0.000 0.488 138 S N -0.790 114.906 115.700 -0.007 0.000 2.507 138 S HA 0.128 4.598 4.470 -0.000 0.000 0.235 138 S C 1.068 175.678 174.600 0.018 0.000 0.988 138 S CA 1.492 59.698 58.200 0.010 0.000 0.944 138 S CB 0.308 63.520 63.200 0.020 0.000 0.762 138 S HN 0.865 nan 8.310 nan 0.000 0.526 139 T N 2.015 116.550 114.554 -0.031 0.000 3.318 139 T HA 0.407 4.757 4.350 -0.000 0.000 0.304 139 T C 0.592 175.185 174.700 -0.178 0.000 1.051 139 T CA -0.199 61.823 62.100 -0.129 0.000 1.546 139 T CB 1.025 69.807 68.868 -0.143 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 0.644 62.910 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 -0.110 118.905 119.070 -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 -0.121 55.882 56.048 -0.075 0.000 1.167 141 H CB -0.350 29.376 29.762 -0.061 0.000 1.787 141 H HN 0.683 nan 8.280 nan 0.000 0.643 142 N N 2.572 121.477 118.700 0.343 0.000 2.484 142 N HA 0.094 4.834 4.740 -0.000 0.000 0.295 142 N C 0.457 175.954 175.510 -0.021 0.000 1.240 142 N CA 0.278 53.368 53.050 0.067 0.000 1.085 142 N CB -0.544 37.892 38.487 -0.084 0.000 1.465 142 N HN 0.283 nan 8.380 nan 0.000 0.496 143 V N 1.760 121.677 119.914 0.005 0.000 3.898 143 V HA 0.110 4.230 4.120 -0.000 0.000 0.270 143 V C 0.712 176.781 176.094 -0.040 0.000 0.952 143 V CA -0.133 62.160 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 0.646 nan 8.190 nan 0.000 0.425 144 E N -0.837 119.346 120.200 -0.029 0.000 2.321 144 E HA 0.306 4.656 4.350 -0.000 0.000 0.281 144 E C 0.300 176.887 176.600 -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 31.315 29.700 -0.036 0.000 1.225 144 E HN 0.447 nan 8.360 nan 0.000 0.417 145 M N 0.497 120.083 119.600 -0.024 0.000 2.267 145 M HA -0.027 4.453 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 1.562 56.855 55.300 -0.012 0.000 1.090 145 M CB -1.026 31.565 32.600 -0.014 0.000 1.392 145 M HN 0.322 nan 8.290 nan 0.000 0.422 146 K N 0.191 120.584 120.400 -0.011 0.000 2.306 146 K HA 0.307 4.627 4.320 -0.000 0.000 0.236 146 K C -1.710 174.888 176.600 -0.003 0.000 1.013 146 K CA -1.853 54.430 56.287 -0.006 0.000 0.857 146 K CB 1.640 34.134 32.500 -0.009 0.000 1.214 146 K HN -0.248 nan 8.250 nan 0.000 0.449 147 P HA -0.093 nan 4.420 nan 0.000 0.219 147 P C 0.172 177.473 177.300 0.002 0.000 1.150 147 P CA 0.936 64.039 63.100 0.005 0.000 0.814 147 P CB 0.265 31.969 31.700 0.007 0.000 0.787 148 G N -0.829 107.970 108.800 -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 -0.212 174.687 174.900 -0.003 0.000 1.334 148 G CA -0.244 44.856 45.100 0.000 0.000 0.954 148 G HN 0.020 nan 8.290 nan 0.000 0.500 149 K N 0.714 121.113 120.400 -0.002 0.000 2.998 149 K HA 0.314 4.634 4.320 -0.000 0.000 0.300 149 K C 0.980 177.569 176.600 -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 0.730 109.488 108.800 -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 0.448 175.150 174.900 -0.331 0.000 1.014 150 G CA 0.529 45.549 45.100 -0.133 0.000 0.683 150 G HN 0.620 nan 8.290 nan 0.000 0.500 151 G N -1.176 107.471 108.800 -0.256 0.000 2.792 151 G HA2 0.407 4.367 3.960 -0.000 0.000 0.147 151 G HA3 0.407 4.367 3.960 -0.000 0.000 0.147 151 G C 0.766 175.530 174.900 -0.226 0.000 1.838 151 G CA 1.978 46.904 45.100 -0.290 0.000 0.980 151 G HN 1.096 nan 8.290 nan 0.000 0.436 152 Q N -1.687 118.035 119.800 -0.131 0.000 1.221 152 Q HA -0.247 4.093 4.340 -0.000 0.000 0.317 152 Q C 0.846 176.807 176.000 -0.065 0.000 0.997 152 Q CA 1.670 57.427 55.803 -0.076 0.000 0.719 152 Q CB -1.576 27.130 28.738 -0.053 0.000 4.255 152 Q HN 1.016 nan 8.270 nan 0.000 0.500 153 L N -0.661 120.550 121.223 -0.019 0.000 2.466 153 L HA 0.678 5.018 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 0.485 55.338 54.840 0.021 0.000 1.180 153 L CB -0.010 42.086 42.059 0.062 0.000 1.413 153 L HN 0.551 nan 8.230 nan 0.000 0.406 154 A N 1.421 124.224 122.820 -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 0.138 52.175 52.037 -0.001 0.000 0.761 154 A CB -0.265 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 0.569 121.114 120.500 0.075 0.000 2.386 155 R HA -0.006 4.334 4.340 -0.000 0.000 0.216 155 R C 1.583 177.946 176.300 0.106 0.000 1.119 155 R CA 0.745 56.891 56.100 0.077 0.000 1.158 155 R CB -1.213 29.119 30.300 0.054 0.000 1.057 155 R HN 0.567 nan 8.270 nan 0.000 0.489 156 S N 1.082 116.879 115.700 0.162 0.000 2.692 156 S HA -0.360 4.110 4.470 -0.000 0.000 0.347 156 S C 0.899 175.583 174.600 0.140 0.000 1.359 156 S CA 1.776 60.096 58.200 0.200 0.000 1.123 156 S CB -0.432 62.920 63.200 0.253 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 0.309 4.629 4.320 -0.000 0.000 0.298 157 A C 1.863 179.501 177.584 0.090 0.000 1.070 157 A CA 1.250 53.341 52.037 0.090 0.000 1.116 157 A CB -1.848 17.188 19.000 0.060 0.000 0.849 157 A HN 2.071 nan 8.150 nan 0.000 0.478 158 G N 2.268 111.134 108.800 0.111 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 0.798 175.696 174.900 -0.003 0.000 0.980 158 G CA 1.579 46.691 45.100 0.020 0.000 0.631 158 G HN 2.357 nan 8.290 nan 0.000 0.548 159 T N -0.864 113.767 114.554 0.129 0.000 2.793 159 T HA 0.516 4.866 4.350 -0.000 0.000 0.289 159 T C 0.231 175.177 174.700 0.410 0.000 0.956 159 T CA -0.081 62.117 62.100 0.163 0.000 1.177 159 T CB 0.593 69.533 68.868 0.120 0.000 0.897 159 T HN 0.388 nan 8.240 nan 0.000 0.533 160 Y N 1.596 121.865 120.300 -0.051 0.000 2.772 160 Y HA 0.727 5.277 4.550 -0.000 0.000 0.324 160 Y C -0.059 175.816 175.900 -0.041 0.000 1.169 160 Y CA -1.702 56.359 58.100 -0.066 0.000 1.198 160 Y CB 2.324 40.748 38.460 -0.060 0.000 1.402 160 Y HN 0.422 nan 8.280 nan 0.000 0.577 161 V N 1.240 121.244 119.914 0.149 0.000 2.882 161 V HA 0.135 4.255 4.120 -0.000 0.000 0.295 161 V C -1.282 174.834 176.094 0.035 0.000 1.273 161 V CA -0.907 61.429 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 0.628 nan 8.190 nan 0.000 0.432 162 Q N 3.516 123.327 119.800 0.018 0.000 2.312 162 Q HA 0.657 4.997 4.340 -0.000 0.000 0.263 162 Q C -0.694 175.297 176.000 -0.015 0.000 0.995 162 Q CA -0.436 55.369 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 0.738 nan 8.270 nan 0.000 0.448 163 I N 0.709 121.270 120.570 -0.015 0.000 4.846 163 I HA 0.263 4.433 4.170 -0.000 0.000 0.181 163 I C 0.242 176.345 176.117 -0.023 0.000 1.569 163 I CA -0.589 60.700 61.300 -0.019 0.000 1.198 163 I CB 0.533 38.523 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 0.412 176.496 176.094 -0.018 0.000 1.462 164 V CA 0.195 62.483 62.300 -0.019 0.000 1.966 164 V CB -0.022 31.790 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 0.939 178.507 177.584 -0.026 0.000 1.734 165 A CA 2.362 54.388 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 0.710 121.193 120.500 -0.029 0.000 2.607 166 R HA 0.453 4.793 4.340 -0.000 0.000 0.278 166 R C -1.961 174.310 176.300 -0.048 0.000 1.637 166 R CA -0.214 55.860 56.100 -0.043 0.000 1.325 166 R CB 0.828 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 0.519 120.886 120.400 -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 1.078 167 D CA -0.146 53.824 54.000 -0.050 0.000 0.875 167 D CB 1.669 42.450 40.800 -0.031 0.000 1.175 167 D HN 0.403 nan 8.370 nan 0.000 0.440 168 G N 0.016 108.771 108.800 -0.075 0.000 2.606 168 G HA2 0.482 4.442 3.960 -0.000 0.000 0.262 168 G HA3 0.482 4.442 3.960 -0.000 0.000 0.262 168 G C 0.557 175.432 174.900 -0.041 0.000 1.394 168 G CA -0.279 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 -2.834 120.024 122.820 0.064 0.000 3.721 169 A HA -0.173 4.147 4.320 -0.000 0.000 0.270 169 A C 0.769 178.597 177.584 0.406 0.000 1.036 169 A CA 1.714 53.890 52.037 0.232 0.000 1.102 169 A CB -2.380 16.688 19.000 0.114 0.000 1.100 169 A HN 2.061 nan 8.150 nan 0.000 0.887 170 Y N -3.837 116.465 120.300 0.004 0.000 3.059 170 Y HA 0.013 4.563 4.550 0.000 0.000 0.171 170 Y C 0.168 176.070 175.900 0.002 0.000 1.717 170 Y CA 1.214 59.316 58.100 0.002 0.000 1.069 170 Y CB -2.189 36.272 38.460 0.001 0.000 1.470 170 Y HN 1.883 nan 8.280 nan 0.000 0.414 171 V N -2.282 117.684 119.914 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 -0.968 173.730 174.700 -0.003 0.000 1.332 172 T CA -0.484 61.616 62.100 0.001 0.000 1.077 172 T CB 0.840 69.701 68.868 -0.010 0.000 1.799 172 T HN 1.619 nan 8.240 nan 0.000 0.451 173 L N -0.125 121.091 121.223 -0.013 0.000 0.586 173 L HA -0.008 4.332 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 -0.049 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 -0.606 175.672 176.300 -0.038 0.000 1.826 174 R CA -0.645 55.417 56.100 -0.063 0.000 1.435 174 R CB 0.563 30.806 30.300 -0.095 0.000 1.383 174 R HN 0.504 nan 8.270 nan 0.000 0.583 175 L N 2.428 123.635 121.223 -0.025 0.000 2.456 175 L HA 0.091 4.431 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 -0.374 54.463 54.840 -0.005 0.000 0.823 175 L CB 0.191 42.249 42.059 -0.001 0.000 1.100 175 L HN 0.444 nan 8.230 nan 0.000 0.531 176 R N 0.929 121.429 120.500 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 1.851 57.946 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 0.846 nan 8.270 nan 0.000 0.473 177 S N 0.145 115.842 115.700 -0.004 0.000 2.562 177 S HA 0.024 4.494 4.470 -0.000 0.000 0.221 177 S C 1.793 176.399 174.600 0.010 0.000 0.975 177 S CA 0.478 58.681 58.200 0.004 0.000 0.918 177 S CB -0.036 63.171 63.200 0.011 0.000 0.772 177 S HN 0.578 nan 8.310 nan 0.000 0.531 178 G N 1.498 110.300 108.800 0.003 0.000 2.807 178 G HA2 0.146 4.106 3.960 -0.000 0.000 0.207 178 G HA3 0.146 4.106 3.960 -0.000 0.000 0.207 178 G C 0.467 175.366 174.900 -0.000 0.000 1.151 178 G CA 0.187 45.291 45.100 0.007 0.000 0.800 178 G HN 0.600 nan 8.290 nan 0.000 0.523 179 E N -1.624 118.564 120.200 -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 1.010 57.370 56.400 -0.066 0.000 1.770 179 E CB -0.948 28.795 29.700 0.072 0.000 1.817 179 E HN 0.276 nan 8.360 nan 0.000 0.485 180 M N 1.118 120.647 119.600 -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 -0.005 55.235 55.300 -0.099 0.000 1.022 180 M CB 1.331 33.874 32.600 -0.094 0.000 1.629 180 M HN 0.505 nan 8.290 nan 0.000 0.461 181 R N 1.209 121.705 120.500 -0.007 0.000 2.868 181 R HA 0.368 4.708 4.340 -0.000 0.000 0.262 181 R C -1.710 174.597 176.300 0.010 0.000 1.163 181 R CA -0.688 55.419 56.100 0.012 0.000 1.105 181 R CB 0.962 31.268 30.300 0.010 0.000 1.270 181 R HN 0.618 nan 8.270 nan 0.000 0.437 182 K N 2.243 122.656 120.400 0.020 0.000 2.237 182 K HA 0.536 4.856 4.320 -0.000 0.000 0.270 182 K C -0.858 175.755 176.600 0.022 0.000 1.015 182 K CA -0.565 55.736 56.287 0.023 0.000 0.949 182 K CB 1.756 34.275 32.500 0.032 0.000 0.976 182 K HN 0.350 nan 8.250 nan 0.000 0.472 183 V N 2.803 122.732 119.914 0.025 0.000 2.891 183 V HA 0.026 4.146 4.120 -0.000 0.000 0.304 183 V C -0.891 175.225 176.094 0.037 0.000 1.171 183 V CA -1.088 61.226 62.300 0.024 0.000 0.943 183 V CB 1.991 33.822 31.823 0.014 0.000 1.037 183 V HN 0.815 nan 8.190 nan 0.000 0.427 184 E N 3.062 123.285 120.200 0.038 0.000 3.131 184 E HA -0.129 4.221 4.350 -0.000 0.000 0.258 184 E C 1.066 177.708 176.600 0.070 0.000 0.901 184 E CA 0.657 57.090 56.400 0.055 0.000 0.964 184 E CB 0.549 30.269 29.700 0.032 0.000 0.903 184 E HN 0.825 nan 8.360 nan 0.000 0.537 185 A N 4.501 127.394 122.820 0.123 0.000 2.167 185 A HA -0.114 4.206 4.320 -0.000 0.000 0.214 185 A C 1.107 178.760 177.584 0.114 0.000 1.151 185 A CA 0.601 52.707 52.037 0.115 0.000 0.735 185 A CB 0.065 19.145 19.000 0.132 0.000 0.802 185 A HN 0.574 nan 8.150 nan 0.000 0.467 186 D N -0.497 119.973 120.400 0.116 0.000 2.323 186 D HA 0.046 4.686 4.640 -0.000 0.000 0.239 186 D C 0.520 176.848 176.300 0.046 0.000 1.129 186 D CA 0.075 54.125 54.000 0.082 0.000 0.865 186 D CB -0.657 40.176 40.800 0.056 0.000 0.913 186 D HN 0.357 nan 8.370 nan 0.000 0.517 187 C N 1.393 120.717 119.300 0.040 0.000 2.335 187 C HA 0.617 5.077 4.460 -0.000 0.000 0.363 187 C C 0.032 175.034 174.990 0.020 0.000 1.198 187 C CA -0.696 58.335 59.018 0.023 0.000 2.279 187 C CB 0.684 28.433 27.740 0.016 0.000 2.334 187 C HN 0.307 nan 8.230 nan 0.000 0.559 188 R N 2.935 123.442 120.500 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 55.563 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 0.561 123.389 122.820 0.013 0.000 2.414 189 A HA 0.416 4.736 4.320 -0.000 0.000 0.306 189 A C 0.419 178.019 177.584 0.027 0.000 1.054 189 A CA -0.863 51.186 52.037 0.021 0.000 0.724 189 A CB 1.847 20.865 19.000 0.031 0.000 1.267 189 A HN 0.755 nan 8.150 nan 0.000 0.418 190 T N 2.074 116.641 114.554 0.022 0.000 2.897 190 T HA -0.118 4.232 4.350 -0.000 0.000 0.271 190 T C 1.518 176.267 174.700 0.081 0.000 1.084 190 T CA 1.509 63.620 62.100 0.018 0.000 1.123 190 T CB -0.460 68.321 68.868 -0.145 0.000 0.865 190 T HN 1.231 nan 8.240 nan 0.000 0.496 191 L N -1.237 120.040 121.223 0.089 0.000 5.259 191 L HA -0.287 4.053 4.340 -0.000 0.000 0.412 191 L C 1.503 178.378 176.870 0.007 0.000 0.876 191 L CA 1.865 56.726 54.840 0.035 0.000 1.762 191 L CB -1.777 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 -0.539 108.308 108.800 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 1.005 46.113 45.100 0.014 0.000 0.802 192 G HN 0.684 nan 8.290 nan 0.000 0.549 193 E N -0.862 119.064 120.200 -0.457 0.000 2.807 193 E HA -0.103 4.247 4.350 -0.000 0.000 0.169 193 E C -0.223 175.803 176.600 -0.957 0.000 1.548 193 E CA 0.027 55.740 56.400 -1.146 0.000 0.697 193 E CB -1.028 28.074 29.700 -0.997 0.000 1.106 193 E HN 0.278 nan 8.360 nan 0.000 0.382 194 V N -0.202 119.400 119.914 -0.520 0.000 5.000 194 V HA 0.842 4.962 4.120 -0.000 0.000 0.311 194 V C 1.225 177.389 176.094 0.117 0.000 1.608 194 V CA -0.229 62.074 62.300 0.005 0.000 0.814 194 V CB 1.066 32.928 31.823 0.065 0.000 1.241 194 V HN 0.766 nan 8.190 nan 0.000 0.451 195 G N 0.374 109.269 108.800 0.159 0.000 2.198 195 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.156 195 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.156 195 G C -0.202 174.822 174.900 0.207 0.000 1.012 195 G CA 0.122 45.319 45.100 0.162 0.000 0.692 195 G HN 1.532 nan 8.290 nan 0.000 0.492 196 N N -1.581 117.256 118.700 0.229 0.000 2.889 196 N HA 0.025 4.765 4.740 -0.000 0.000 0.286 196 N C 1.048 176.688 175.510 0.215 0.000 1.721 196 N CA 1.071 54.275 53.050 0.256 0.000 1.506 196 N CB -0.846 37.918 38.487 0.462 0.000 0.882 196 N HN 1.305 nan 8.380 nan 0.000 0.501 197 A N 2.839 125.726 122.820 0.111 0.000 1.874 197 A HA -0.147 4.173 4.320 -0.000 0.000 0.214 197 A C 1.904 179.528 177.584 0.066 0.000 1.189 197 A CA 1.519 53.596 52.037 0.067 0.000 0.615 197 A CB -0.465 18.535 19.000 -0.000 0.000 0.830 197 A HN 0.899 nan 8.150 nan 0.000 0.443 198 E N -0.811 119.401 120.200 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 1.402 57.788 56.400 -0.022 0.000 0.829 198 E CB -0.720 28.929 29.700 -0.085 0.000 0.744 198 E HN 0.682 nan 8.360 nan 0.000 0.491 199 H N -0.345 118.723 119.070 -0.004 0.000 2.539 199 H HA -0.030 4.526 4.556 -0.000 0.000 0.292 199 H C 0.470 175.811 175.328 0.021 0.000 1.069 199 H CA 1.107 57.166 56.048 0.018 0.000 1.244 199 H CB 0.333 30.138 29.762 0.072 0.000 1.365 199 H HN 0.264 nan 8.280 nan 0.000 0.575 200 M N -0.230 119.452 119.600 0.137 0.000 3.002 200 M HA 0.120 4.600 4.480 -0.000 0.000 0.398 200 M C 0.551 176.874 176.300 0.038 0.000 1.366 200 M CA 0.119 55.467 55.300 0.081 0.000 0.824 200 M CB 0.555 33.200 32.600 0.075 0.000 1.414 200 M HN 0.062 nan 8.290 nan 0.000 0.501 201 L N -0.020 121.215 121.223 0.021 0.000 3.069 201 L HA 0.348 4.688 4.340 -0.000 0.000 0.271 201 L C 0.275 177.140 176.870 -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 0.205 nan 8.230 nan 0.000 0.574 202 R N -0.419 120.080 120.500 -0.002 0.000 2.828 202 R HA 0.517 4.857 4.340 -0.000 0.000 0.264 202 R C -0.805 175.497 176.300 0.004 0.000 1.022 202 R CA -0.680 55.416 56.100 -0.007 0.000 1.021 202 R CB 2.558 32.851 30.300 -0.012 0.000 1.163 202 R HN -0.094 nan 8.270 nan 0.000 0.494 203 V N 2.623 122.539 119.914 0.003 0.000 2.472 203 V HA 0.171 4.291 4.120 -0.000 0.000 0.290 203 V C 1.375 177.479 176.094 0.016 0.000 1.037 203 V CA -0.453 61.852 62.300 0.010 0.000 0.908 203 V CB 0.968 32.795 31.823 0.006 0.000 0.985 203 V HN 0.749 nan 8.190 nan 0.000 0.454 204 L N 5.002 126.239 121.223 0.023 0.000 2.021 204 L HA 0.047 4.387 4.340 -0.000 0.000 0.215 204 L C 1.914 178.802 176.870 0.030 0.000 1.074 204 L CA 2.229 57.087 54.840 0.031 0.000 0.760 204 L CB -0.988 41.095 42.059 0.040 0.000 0.889 204 L HN 1.137 nan 8.230 nan 0.000 0.433 205 G N -1.321 107.496 108.800 0.029 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 -0.252 174.667 174.900 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 0.620 4.939 4.320 -0.000 0.000 0.228 206 K C 0.731 177.356 176.600 0.042 0.000 1.151 206 K CA 0.424 56.732 56.287 0.034 0.000 1.035 206 K CB 1.262 33.776 32.500 0.024 0.000 1.263 206 K HN 1.782 nan 8.250 nan 0.000 0.574 207 A N 2.096 124.951 122.820 0.058 0.000 5.393 207 A HA -0.381 3.939 4.320 -0.000 0.000 0.342 207 A C 1.459 179.109 177.584 0.109 0.000 1.698 207 A CA 2.204 54.296 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 1.000 nan 8.150 nan 0.000 0.408 208 G N -1.453 107.411 108.800 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 1.767 176.752 174.900 0.142 0.000 0.911 208 G CA 3.091 48.247 45.100 0.094 0.000 0.762 208 G HN 2.603 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 0.446 4.766 4.320 -0.000 0.000 0.203 209 A C 2.031 179.663 177.584 0.079 0.000 1.285 209 A CA 2.163 54.246 52.037 0.076 0.000 0.839 209 A CB -0.700 18.325 19.000 0.041 0.000 0.758 209 A HN 1.926 nan 8.150 nan 0.000 0.502 210 A N -1.961 120.916 122.820 0.096 0.000 1.999 210 A HA 0.397 4.717 4.320 -0.000 0.000 0.190 210 A C 1.767 179.407 177.584 0.092 0.000 1.737 210 A CA 0.739 52.823 52.037 0.080 0.000 1.257 210 A CB 0.143 19.178 19.000 0.059 0.000 1.401 210 A HN 0.336 nan 8.150 nan 0.000 0.430 211 R N -1.024 119.551 120.500 0.125 0.000 2.040 211 R HA 0.132 4.472 4.340 -0.000 0.000 0.209 211 R C 1.816 178.209 176.300 0.154 0.000 1.281 211 R CA 0.952 57.126 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 0.559 nan 8.270 nan 0.000 0.462 212 W N 2.955 124.264 121.300 0.015 0.000 2.276 212 W HA -0.281 4.379 4.660 -0.000 0.000 0.307 212 W C 0.253 176.784 176.519 0.021 0.000 1.240 212 W CA 1.802 59.155 57.345 0.013 0.000 1.249 212 W CB -0.005 29.460 29.460 0.007 0.000 1.140 212 W HN 0.158 nan 8.180 nan 0.000 0.519 213 R N -0.165 120.446 120.500 0.185 0.000 3.441 213 R HA 0.101 4.441 4.340 -0.000 0.000 0.225 213 R C 1.103 177.424 176.300 0.035 0.000 1.756 213 R CA 0.547 56.711 56.100 0.107 0.000 1.504 213 R CB -0.677 29.697 30.300 0.122 0.000 1.183 213 R HN 0.217 nan 8.270 nan 0.000 0.567 214 G N 0.045 108.823 108.800 -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 -0.228 174.602 174.900 -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 -1.177 118.648 119.914 -0.148 0.000 3.102 215 V HA 0.842 4.962 4.120 -0.000 0.000 0.312 215 V C -0.305 175.601 176.094 -0.314 0.000 1.135 215 V CA -1.362 60.820 62.300 -0.197 0.000 1.022 215 V CB 1.911 33.670 31.823 -0.106 0.000 1.056 215 V HN 0.360 nan 8.190 nan 0.000 0.436 216 R N 1.010 121.302 120.500 -0.346 0.000 2.652 216 R HA 0.394 4.734 4.340 -0.000 0.000 0.272 216 R C -2.427 173.816 176.300 -0.096 0.000 1.162 216 R CA -1.958 53.904 56.100 -0.398 0.000 1.199 216 R CB -0.565 29.561 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 -0.280 177.066 177.300 0.077 0.000 1.455 217 P CA 0.587 63.766 63.100 0.132 0.000 1.217 217 P CB -0.215 31.607 31.700 0.203 0.000 1.625 218 T N 0.353 114.927 114.554 0.033 0.000 3.496 218 T HA 0.070 4.420 4.350 -0.000 0.000 0.253 218 T C 0.675 175.396 174.700 0.034 0.000 1.134 218 T CA 0.295 62.393 62.100 -0.002 0.000 0.993 218 T CB -0.317 68.527 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 0.550 4.670 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 2.120 33.980 31.823 0.062 0.000 0.991 219 V HN 0.050 nan 8.190 nan 0.000 0.427 220 R N 2.491 123.068 120.500 0.129 0.000 2.573 220 R HA 0.463 4.803 4.340 -0.000 0.000 0.224 220 R C 1.060 177.420 176.300 0.101 0.000 0.904 220 R CA 0.692 56.875 56.100 0.138 0.000 0.995 220 R CB 0.292 30.715 30.300 0.205 0.000 1.430 220 R HN 1.048 nan 8.270 nan 0.000 0.631 221 G N -0.081 108.774 108.800 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 0.835 175.747 174.900 0.020 0.000 1.311 221 G CA 0.672 45.803 45.100 0.052 0.000 0.922 221 G HN 0.245 nan 8.290 nan 0.000 0.559 222 T N 0.462 114.960 114.554 -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 3.610 65.448 62.100 -0.438 0.000 1.159 222 T CB -0.848 67.759 68.868 -0.434 0.000 0.863 222 T HN 2.584 nan 8.240 nan 0.000 0.422 223 A N 0.020 122.773 122.820 -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 -1.908 17.100 19.000 0.014 0.000 1.067 223 A HN 0.502 nan 8.150 nan 0.000 0.815 224 M N -3.777 115.749 119.600 -0.123 0.000 7.319 224 M HA -0.208 4.272 4.480 -0.000 0.000 0.273 224 M C 0.449 176.742 176.300 -0.013 0.000 0.480 224 M CA 1.658 56.905 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 1.379 nan 8.290 nan 0.000 0.240 225 N N -0.761 117.942 118.700 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 0.120 53.187 53.050 0.028 0.000 0.668 225 N CB -0.556 37.952 38.487 0.034 0.000 1.009 225 N HN 0.420 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 0.062 0.000 1.121 226 P CA 0.739 63.880 63.100 0.068 0.000 1.318 226 P CB 0.365 32.092 31.700 0.043 0.000 1.634 227 V N 0.673 120.634 119.914 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 0.141 nan 8.190 nan 0.000 0.613 228 D N 0.467 120.915 120.400 0.080 0.000 2.264 228 D HA 0.053 4.693 4.640 -0.000 0.000 0.208 228 D C 0.662 177.043 176.300 0.134 0.000 0.966 228 D CA 1.461 55.510 54.000 0.081 0.000 0.864 228 D CB 0.057 40.908 40.800 0.085 0.000 0.933 228 D HN 0.563 nan 8.370 nan 0.000 0.499 229 H N -1.922 117.191 119.070 0.072 0.000 3.112 229 H HA 0.174 4.730 4.556 -0.000 0.000 0.347 229 H C -2.634 172.756 175.328 0.103 0.000 1.188 229 H CA -1.515 54.583 56.048 0.084 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 0.026 nan 4.420 nan 0.000 0.311 230 P C -1.054 176.386 177.300 0.234 0.000 1.543 230 P CA 0.923 64.139 63.100 0.192 0.000 0.766 230 P CB -0.770 30.957 31.700 0.044 0.000 1.711 231 H N -2.799 116.349 119.070 0.130 0.000 3.003 231 H HA 0.591 5.147 4.556 -0.000 0.000 0.288 231 H C -0.582 174.726 175.328 -0.034 0.000 1.152 231 H CA -1.033 54.996 56.048 -0.031 0.000 1.625 231 H CB -0.018 29.633 29.762 -0.185 0.000 2.121 231 H HN 0.113 nan 8.280 nan 0.000 0.483 232 G N 0.232 109.020 108.800 -0.019 0.000 2.428 232 G HA2 0.633 4.593 3.960 -0.000 0.000 0.305 232 G HA3 0.633 4.593 3.960 -0.000 0.000 0.305 232 G C 0.369 175.245 174.900 -0.039 0.000 1.260 232 G CA 0.494 45.547 45.100 -0.079 0.000 0.853 232 G HN 1.796 nan 8.290 nan 0.000 0.480 233 G N -0.640 108.145 108.800 -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 1.752 176.645 174.900 -0.012 0.000 1.169 233 G CA 1.810 46.902 45.100 -0.013 0.000 0.980 233 G HN 3.030 nan 8.290 nan 0.000 0.550 234 G N -1.020 107.776 108.800 -0.006 0.000 2.901 234 G HA2 0.196 4.156 3.960 -0.000 0.000 0.654 234 G HA3 0.196 4.156 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 1.151 46.251 45.100 0.001 0.000 0.978 234 G HN 2.223 nan 8.290 nan 0.000 0.566 235 E N -0.146 120.055 120.200 0.002 0.000 2.072 235 E HA 0.255 4.605 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 1.331 57.734 56.400 0.004 0.000 0.801 235 E CB 0.045 29.744 29.700 -0.000 0.000 0.750 235 E HN 1.831 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 0.183 4.143 3.960 -0.000 0.000 0.210 236 G HA3 0.183 4.143 3.960 -0.000 0.000 0.210 236 G C -0.494 174.443 174.900 0.061 0.000 0.811 236 G CA -0.517 44.605 45.100 0.037 0.000 0.832 236 G HN 0.123 nan 8.290 nan 0.000 0.467 237 R N -0.737 119.831 120.500 0.112 0.000 2.906 237 R HA 0.615 4.955 4.340 -0.000 0.000 0.258 237 R C 0.444 176.863 176.300 0.198 0.000 1.156 237 R CA -0.989 55.205 56.100 0.156 0.000 0.996 237 R CB 0.192 30.661 30.300 0.283 0.000 1.259 237 R HN -0.094 nan 8.270 nan 0.000 0.462 238 N N 0.034 118.826 118.700 0.153 0.000 2.414 238 N HA 0.159 4.899 4.740 -0.000 0.000 0.189 238 N C -0.537 175.159 175.510 0.309 0.000 1.039 238 N CA 0.460 53.630 53.050 0.201 0.000 0.889 238 N CB -0.128 38.531 38.487 0.287 0.000 1.085 238 N HN 0.331 nan 8.380 nan 0.000 0.442 239 F N 1.130 121.159 119.950 0.133 0.000 1.948 239 F HA -0.081 4.446 4.527 -0.000 0.000 0.214 239 F C 1.432 177.257 175.800 0.042 0.000 1.018 239 F CA 1.057 59.111 58.000 0.091 0.000 0.779 239 F CB -1.390 37.633 39.000 0.038 0.000 1.126 239 F HN 0.521 nan 8.300 nan 0.000 0.743 240 G N 2.005 110.946 108.800 0.234 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 -0.933 174.051 174.900 0.139 0.000 1.255 240 G CA -0.553 44.620 45.100 0.122 0.000 1.243 240 G HN 0.590 nan 8.290 nan 0.000 0.535 241 K N 0.251 120.653 120.400 0.004 0.000 2.203 241 K HA 0.641 4.961 4.320 -0.000 0.000 0.251 241 K C -0.877 175.699 176.600 -0.040 0.000 0.944 241 K CA -0.641 55.724 56.287 0.130 0.000 0.829 241 K CB 1.307 33.858 32.500 0.086 0.000 1.125 241 K HN 0.606 nan 8.250 nan 0.000 0.430 242 H N 0.485 119.577 119.070 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 -1.445 54.568 56.048 -0.058 0.000 0.943 242 H CB -0.204 29.623 29.762 0.109 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 -0.030 177.317 177.300 0.078 0.000 1.283 243 P CA -0.493 62.654 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 2.275 122.188 119.914 -0.003 0.000 2.530 244 V HA 0.125 4.245 4.120 -0.000 0.000 0.282 244 V C 0.726 176.805 176.094 -0.025 0.000 1.048 244 V CA -0.018 62.099 62.300 -0.305 0.000 0.997 244 V CB -0.384 31.288 31.823 -0.251 0.000 0.987 244 V HN 0.809 nan 8.190 nan 0.000 0.477 245 T N 6.664 121.165 114.554 -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 0.135 62.233 62.100 -0.003 0.000 2.398 245 T CB -1.338 67.536 68.868 0.010 0.000 1.647 245 T HN 0.851 nan 8.240 nan 0.000 0.549 246 P HA -0.209 nan 4.420 nan 0.000 0.016 246 P C 0.868 178.268 177.300 0.166 0.000 0.608 246 P CA 0.902 64.056 63.100 0.091 0.000 1.032 246 P CB -0.449 31.282 31.700 0.051 0.000 1.901 247 W N 0.723 122.014 121.300 -0.016 0.000 2.374 247 W HA -0.015 4.645 4.660 0.000 0.000 0.288 247 W C 1.081 177.604 176.519 0.007 0.000 1.218 247 W CA 2.129 59.471 57.345 -0.004 0.000 1.245 247 W CB -0.724 28.735 29.460 -0.002 0.000 1.126 247 W HN 0.310 nan 8.180 nan 0.000 0.545 248 G N 1.044 110.025 108.800 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 0.167 175.142 174.900 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 0.588 120.483 119.914 -0.032 0.000 3.488 249 V HA -0.025 4.095 4.120 -0.000 0.000 0.273 249 V C 1.812 177.871 176.094 -0.057 0.000 1.209 249 V CA 1.959 64.162 62.300 -0.162 0.000 1.179 249 V CB -0.223 31.467 31.823 -0.222 0.000 0.842 249 V HN 0.704 nan 8.190 nan 0.000 0.515 250 Q N 0.308 120.114 119.800 0.010 0.000 3.179 250 Q HA 0.196 4.536 4.340 -0.000 0.000 0.328 250 Q C 1.092 177.112 176.000 0.034 0.000 1.336 250 Q CA 0.646 56.459 55.803 0.018 0.000 0.939 250 Q CB -0.584 28.173 28.738 0.031 0.000 1.658 250 Q HN 0.702 nan 8.270 nan 0.000 0.486 251 T N -0.513 114.059 114.554 0.029 0.000 13.777 251 T HA -0.398 3.952 4.350 -0.000 0.000 0.419 251 T C 0.826 175.582 174.700 0.093 0.000 1.441 251 T CA 1.506 63.636 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 0.158 120.608 120.400 0.082 0.000 9.641 252 K HA -0.104 4.216 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 3.187 59.529 56.287 0.093 0.000 1.955 252 K CB -1.746 30.840 32.500 0.143 0.000 0.718 252 K HN 2.309 nan 8.250 nan 0.000 1.078 253 G N -0.453 108.409 108.800 0.103 0.000 2.795 253 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.664 253 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.664 253 G C -0.249 174.691 174.900 0.068 0.000 1.381 253 G CA 0.380 45.529 45.100 0.081 0.000 0.853 253 G HN 0.404 nan 8.290 nan 0.000 0.545 254 K N -0.580 119.848 120.400 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 -0.283 56.014 56.287 0.017 0.000 0.496 254 K CB 0.390 32.888 32.500 -0.003 0.000 2.314 254 K HN 1.019 nan 8.250 nan 0.000 0.786 255 K N 1.664 122.062 120.400 -0.003 0.000 5.587 255 K HA -0.144 4.176 4.320 -0.000 0.000 0.436 255 K C -1.636 174.965 176.600 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 3.648 118.199 114.554 -0.005 0.000 2.930 256 T HA 0.699 5.049 4.350 -0.000 0.000 0.290 256 T C 0.177 174.875 174.700 -0.003 0.000 1.052 256 T CA -0.834 61.265 62.100 -0.002 0.000 1.017 256 T CB 1.592 70.458 68.868 -0.004 0.000 1.137 256 T HN 0.562 nan 8.240 nan 0.000 0.511 257 R N 0.460 120.959 120.500 -0.001 0.000 3.657 257 R HA -0.225 4.115 4.340 -0.000 0.000 0.533 257 R C 0.780 177.079 176.300 -0.002 0.000 0.241 257 R CA 1.249 57.348 56.100 -0.002 0.000 1.659 257 R CB -2.121 28.177 30.300 -0.004 0.000 0.920 257 R HN 1.008 nan 8.270 nan 0.000 0.599 258 S N 0.459 116.157 115.700 -0.004 0.000 3.194 258 S HA -0.236 4.234 4.470 -0.000 0.000 0.667 258 S C 0.623 175.222 174.600 -0.002 0.000 2.742 258 S CA 0.972 59.169 58.200 -0.004 0.000 2.901 258 S CB -0.637 62.559 63.200 -0.007 0.000 0.318 258 S HN 0.740 nan 8.310 nan 0.000 1.690 259 N N 2.129 120.827 118.700 -0.003 0.000 2.237 259 N HA 0.045 4.785 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 0.323 53.372 53.050 -0.002 0.000 0.880 259 N CB -0.086 38.399 38.487 -0.004 0.000 1.106 259 N HN 0.718 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 0.017 176.622 176.600 0.008 0.000 1.535 260 K CA 1.647 57.937 56.287 0.005 0.000 0.473 260 K CB -1.154 31.349 32.500 0.004 0.000 0.750 260 K HN 0.953 nan 8.250 nan 0.000 0.752 261 R N -1.192 119.314 120.500 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 1.653 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 0.445 115.010 114.554 0.019 0.000 3.313 262 T HA 0.202 4.552 4.350 -0.000 0.000 0.263 262 T C -0.357 174.360 174.700 0.028 0.000 0.983 262 T CA -0.231 61.882 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 0.440 120.860 120.400 0.032 0.000 2.384 263 D HA 0.580 5.220 4.640 -0.000 0.000 0.250 263 D C 0.188 176.523 176.300 0.058 0.000 1.029 263 D CA -0.845 53.179 54.000 0.040 0.000 0.990 263 D CB 1.108 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 -0.819 119.628 120.400 0.079 0.000 2.246 264 K HA 0.520 4.840 4.320 -0.000 0.000 0.239 264 K C -0.177 176.562 176.600 0.232 0.000 1.089 264 K CA -1.031 55.330 56.287 0.124 0.000 0.892 264 K CB 1.102 33.676 32.500 0.123 0.000 1.334 264 K HN 0.431 nan 8.250 nan 0.000 0.507 265 F N 0.840 120.795 119.950 0.009 0.000 2.536 265 F HA -0.396 4.131 4.527 -0.000 0.000 0.736 265 F C 0.174 175.980 175.800 0.009 0.000 0.491 265 F CA 2.299 60.304 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 -0.761 120.112 120.570 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 61.536 61.300 0.280 0.000 2.667 266 I CB -1.775 36.310 38.000 0.143 0.000 1.877 266 I HN 0.867 nan 8.210 nan 0.000 0.326 267 V N 3.156 123.174 119.914 0.174 0.000 3.709 267 V HA 0.505 4.625 4.120 -0.000 0.000 0.276 267 V C 1.291 177.415 176.094 0.049 0.000 0.967 267 V CA 0.166 62.499 62.300 0.056 0.000 0.944 267 V CB 1.189 33.063 31.823 0.084 0.000 1.243 267 V HN 0.883 nan 8.190 nan 0.000 0.413 268 R N -1.709 118.807 120.500 0.027 0.000 2.526 268 R HA 0.398 4.738 4.340 -0.000 0.000 0.346 268 R C 0.198 176.510 176.300 0.021 0.000 0.926 268 R CA -0.402 55.712 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