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 2ddc_1_A DATA FIRST_RESID 1 DATA SEQUENCE VSVITSEMKI EVRMEGAVNG HKFVITGKGS GQPFEGIQNV DLTVIEGGPL DATA SEQUENCE PFAFDILTTA FXXXNRVFVK YPEEIVDYFK QSFPEGYSWE RSMSYEDGGI DATA SEQUENCE CLATNNITMK KDGSNCFVNE IRFDGVNFPA NGPVMQRKTV KWESSTEKMY DATA SEQUENCE VRDGVLKGDV NMALLLQGGG HYRCDFRTTY KAKKVVQLPD YHFVDHLMEI DATA SEQUENCE TSHDKDYNKV KLYEHAKAHS GLPRLA 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.115 176.094 0.035 0.000 1.182 1 V CA 0.000 62.310 62.300 0.017 0.000 1.235 1 V CB 0.000 31.834 31.823 0.018 0.000 1.184 2 S N 2.204 117.938 115.700 0.056 0.000 2.554 2 S HA 0.574 5.053 4.470 0.016 0.000 0.278 2 S C 0.677 175.340 174.600 0.105 0.000 1.242 2 S CA 0.147 58.404 58.200 0.094 0.000 1.051 2 S CB 1.604 64.883 63.200 0.131 0.000 0.986 2 S HN 1.613 nan 8.310 nan 0.000 0.502 3 V N 3.454 123.436 119.914 0.112 0.000 3.483 3 V HA 0.472 4.601 4.120 0.016 0.000 0.301 3 V C 0.337 176.470 176.094 0.065 0.000 1.389 3 V CA -0.425 61.927 62.300 0.085 0.000 1.101 3 V CB -0.529 31.340 31.823 0.076 0.000 0.971 3 V HN 0.677 nan 8.190 nan 0.000 0.434 4 I N 1.752 122.376 120.570 0.090 0.000 2.696 4 I HA 0.371 4.551 4.170 0.016 0.000 0.284 4 I C 0.538 176.692 176.117 0.062 0.000 1.129 4 I CA 1.137 62.436 61.300 -0.002 0.000 1.410 4 I CB 0.917 38.875 38.000 -0.070 0.000 1.399 4 I HN 0.317 nan 8.210 nan 0.000 0.579 5 T N 2.286 116.802 114.554 -0.063 0.000 2.916 5 T HA 0.247 4.606 4.350 0.016 0.000 0.292 5 T C 1.115 175.793 174.700 -0.036 0.000 1.064 5 T CA -0.009 62.137 62.100 0.076 0.000 1.011 5 T CB 1.305 70.206 68.868 0.054 0.000 1.152 5 T HN 0.752 nan 8.240 nan 0.000 0.510 6 S N 1.602 117.420 115.700 0.196 0.000 2.400 6 S HA -0.020 4.459 4.470 0.016 0.000 0.232 6 S C 0.397 175.051 174.600 0.091 0.000 1.025 6 S CA 0.986 59.299 58.200 0.188 0.000 0.993 6 S CB -0.366 63.005 63.200 0.286 0.000 0.808 6 S HN 0.741 nan 8.310 nan 0.000 0.478 7 E N 0.580 120.822 120.200 0.071 0.000 2.216 7 E HA 0.583 4.943 4.350 0.016 0.000 0.260 7 E C -1.203 175.428 176.600 0.052 0.000 0.880 7 E CA -0.140 56.304 56.400 0.074 0.000 0.765 7 E CB 1.699 31.438 29.700 0.064 0.000 1.174 7 E HN 0.391 nan 8.360 nan 0.000 0.417 8 M N 1.907 121.570 119.600 0.106 0.000 2.518 8 M HA 0.431 4.921 4.480 0.016 0.000 0.300 8 M C -0.554 175.834 176.300 0.147 0.000 1.175 8 M CA -0.879 54.461 55.300 0.067 0.000 0.890 8 M CB 2.509 35.117 32.600 0.014 0.000 1.710 8 M HN 0.109 nan 8.290 nan 0.000 0.453 9 K N 1.546 121.985 120.400 0.065 0.000 2.090 9 K HA 0.768 5.098 4.320 0.016 0.000 0.249 9 K C -1.057 175.667 176.600 0.207 0.000 0.995 9 K CA -0.420 55.929 56.287 0.102 0.000 0.914 9 K CB 1.401 33.926 32.500 0.042 0.000 1.057 9 K HN 0.514 nan 8.250 nan 0.000 0.462 10 I N 1.095 121.780 120.570 0.191 0.000 2.582 10 I HA 0.266 4.446 4.170 0.016 0.000 0.292 10 I C -0.802 175.417 176.117 0.169 0.000 1.066 10 I CA -0.555 60.894 61.300 0.248 0.000 1.053 10 I CB 2.238 40.371 38.000 0.221 0.000 1.241 10 I HN 0.510 nan 8.210 nan 0.000 0.421 11 E N 4.913 125.224 120.200 0.185 0.000 2.256 11 E HA 0.627 4.987 4.350 0.016 0.000 0.268 11 E C -1.440 175.263 176.600 0.170 0.000 0.877 11 E CA -0.672 55.815 56.400 0.145 0.000 0.757 11 E CB 3.189 32.959 29.700 0.116 0.000 1.183 11 E HN 0.432 nan 8.360 nan 0.000 0.418 12 V N 0.518 120.534 119.914 0.171 0.000 2.925 12 V HA 0.745 4.874 4.120 0.016 0.000 0.311 12 V C -0.927 175.288 176.094 0.201 0.000 1.104 12 V CA -0.930 61.497 62.300 0.212 0.000 0.954 12 V CB 2.147 34.163 31.823 0.322 0.000 1.022 12 V HN 0.696 nan 8.190 nan 0.000 0.427 13 R N 3.970 124.582 120.500 0.188 0.000 2.510 13 R HA 0.669 5.019 4.340 0.016 0.000 0.294 13 R C -1.487 174.908 176.300 0.159 0.000 1.056 13 R CA -0.591 55.609 56.100 0.168 0.000 0.918 13 R CB 1.973 32.336 30.300 0.104 0.000 1.187 13 R HN 1.060 nan 8.270 nan 0.000 0.437 14 M N 3.607 123.338 119.600 0.218 0.000 2.311 14 M HA 0.405 4.895 4.480 0.016 0.000 0.325 14 M C -1.446 174.922 176.300 0.114 0.000 1.061 14 M CA -0.407 54.989 55.300 0.161 0.000 0.957 14 M CB 1.915 34.640 32.600 0.208 0.000 1.646 14 M HN 0.728 nan 8.290 nan 0.000 0.434 15 E N 3.221 123.414 120.200 -0.011 0.000 2.248 15 E HA 0.810 5.170 4.350 0.016 0.000 0.267 15 E C -1.074 175.347 176.600 -0.299 0.000 0.877 15 E CA -0.623 55.691 56.400 -0.143 0.000 0.759 15 E CB 2.309 31.955 29.700 -0.090 0.000 1.182 15 E HN 0.947 nan 8.360 nan 0.000 0.418 16 G N 1.431 109.816 108.800 -0.691 0.000 2.428 16 G HA2 0.666 4.635 3.960 0.016 0.000 0.305 16 G HA3 0.666 4.635 3.960 0.016 0.000 0.305 16 G C -1.687 172.739 174.900 -0.791 0.000 1.260 16 G CA -0.181 44.536 45.100 -0.637 0.000 0.853 16 G HN 0.736 nan 8.290 nan 0.000 0.480 17 A N -1.311 121.350 122.820 -0.264 0.000 2.566 17 A HA 0.742 5.072 4.320 0.016 0.000 0.297 17 A C -1.605 176.140 177.584 0.267 0.000 1.059 17 A CA -0.420 51.654 52.037 0.063 0.000 0.691 17 A CB 1.875 20.886 19.000 0.018 0.000 1.282 17 A HN 1.639 nan 8.150 nan 0.000 0.401 18 V N 2.562 122.664 119.914 0.314 0.000 2.443 18 V HA 0.403 4.532 4.120 0.016 0.000 0.293 18 V C 0.142 176.340 176.094 0.173 0.000 1.021 18 V CA -0.480 61.878 62.300 0.096 0.000 0.848 18 V CB 1.186 32.648 31.823 -0.601 0.000 0.998 18 V HN 1.033 nan 8.190 nan 0.000 0.424 19 N N 3.871 122.682 118.700 0.184 0.000 2.725 19 N HA -0.211 4.538 4.740 0.016 0.000 0.249 19 N C 1.152 176.763 175.510 0.169 0.000 1.103 19 N CA 1.946 55.101 53.050 0.174 0.000 0.707 19 N CB -1.046 37.552 38.487 0.186 0.000 1.043 19 N HN 1.513 nan 8.380 nan 0.000 0.553 20 G N -1.635 107.260 108.800 0.158 0.000 2.199 20 G HA2 -0.372 3.597 3.960 0.016 0.000 0.254 20 G HA3 -0.372 3.597 3.960 0.016 0.000 0.254 20 G C -0.104 174.902 174.900 0.177 0.000 0.982 20 G CA 0.531 45.712 45.100 0.135 0.000 0.632 20 G HN 0.848 nan 8.290 nan 0.000 0.529 21 H N 1.918 121.097 119.070 0.182 0.000 2.782 21 H HA 0.583 5.148 4.556 0.016 0.000 0.285 21 H C 0.791 176.311 175.328 0.320 0.000 1.093 21 H CA -0.180 56.014 56.048 0.243 0.000 1.410 21 H CB 0.310 30.259 29.762 0.312 0.000 1.439 21 H HN 0.310 nan 8.280 nan 0.000 0.469 22 K N 4.837 125.173 120.400 -0.107 0.000 2.202 22 K HA 0.296 4.626 4.320 0.016 0.000 0.264 22 K C -0.890 175.748 176.600 0.064 0.000 1.010 22 K CA -0.255 55.989 56.287 -0.073 0.000 0.940 22 K CB 0.842 33.274 32.500 -0.114 0.000 0.983 22 K HN 0.530 nan 8.250 nan 0.000 0.475 23 F N -2.582 117.400 119.950 0.053 0.000 2.719 23 F HA 0.538 5.074 4.527 0.014 0.000 0.309 23 F C -1.638 174.223 175.800 0.103 0.000 1.138 23 F CA -1.318 56.744 58.000 0.103 0.000 0.943 23 F CB 0.881 40.014 39.000 0.221 0.000 1.304 23 F HN 0.108 nan 8.300 nan 0.000 0.445 24 V N 3.049 123.155 119.914 0.319 0.000 2.686 24 V HA 0.616 4.746 4.120 0.016 0.000 0.306 24 V C -0.646 175.640 176.094 0.320 0.000 1.065 24 V CA -0.656 61.779 62.300 0.225 0.000 0.894 24 V CB 1.904 33.798 31.823 0.118 0.000 1.004 24 V HN 0.769 nan 8.190 nan 0.000 0.424 25 I N 3.945 124.724 120.570 0.348 0.000 2.533 25 I HA 0.626 4.806 4.170 0.016 0.000 0.290 25 I C 0.008 176.300 176.117 0.291 0.000 1.056 25 I CA -0.312 61.199 61.300 0.351 0.000 1.057 25 I CB 2.671 40.978 38.000 0.512 0.000 1.240 25 I HN 0.768 nan 8.210 nan 0.000 0.423 26 T N 1.490 116.163 114.554 0.198 0.000 2.930 26 T HA 0.964 5.324 4.350 0.016 0.000 0.290 26 T C -0.258 174.506 174.700 0.107 0.000 1.052 26 T CA -0.929 61.265 62.100 0.157 0.000 1.017 26 T CB 2.423 71.359 68.868 0.113 0.000 1.137 26 T HN 0.924 nan 8.240 nan 0.000 0.511 27 G N 0.287 109.144 108.800 0.096 0.000 2.523 27 G HA2 0.586 4.556 3.960 0.016 0.000 0.291 27 G HA3 0.586 4.556 3.960 0.016 0.000 0.291 27 G C -2.149 172.790 174.900 0.065 0.000 1.450 27 G CA -1.067 44.063 45.100 0.050 0.000 0.790 27 G HN 0.783 nan 8.290 nan 0.000 0.496 28 K N -0.795 119.630 120.400 0.043 0.000 2.477 28 K HA 0.799 5.128 4.320 0.016 0.000 0.255 28 K C -0.205 176.417 176.600 0.037 0.000 0.952 28 K CA -0.570 55.748 56.287 0.052 0.000 0.826 28 K CB 2.803 35.328 32.500 0.042 0.000 1.331 28 K HN 1.073 nan 8.250 nan 0.000 0.437 29 G N -0.075 108.753 108.800 0.047 0.000 2.634 29 G HA2 0.590 4.559 3.960 0.016 0.000 0.309 29 G HA3 0.590 4.559 3.960 0.016 0.000 0.309 29 G C -1.557 173.359 174.900 0.027 0.000 1.299 29 G CA -0.591 44.522 45.100 0.022 0.000 0.798 29 G HN 0.602 nan 8.290 nan 0.000 0.490 30 S N -1.968 113.723 115.700 -0.015 0.000 2.570 30 S HA 0.906 5.386 4.470 0.016 0.000 0.270 30 S C -0.378 174.150 174.600 -0.120 0.000 1.149 30 S CA -0.034 58.164 58.200 -0.002 0.000 0.837 30 S CB 1.724 64.938 63.200 0.023 0.000 1.124 30 S HN 2.197 nan 8.310 nan 0.000 0.465 31 G N -0.180 108.580 108.800 -0.067 0.000 2.684 31 G HA2 0.614 4.584 3.960 0.016 0.000 0.290 31 G HA3 0.614 4.584 3.960 0.016 0.000 0.290 31 G C -2.060 172.960 174.900 0.200 0.000 1.425 31 G CA -0.806 44.173 45.100 -0.202 0.000 0.822 31 G HN 0.678 nan 8.290 nan 0.000 0.482 32 Q N 0.858 120.785 119.800 0.210 0.000 2.508 32 Q HA 0.242 4.591 4.340 0.016 0.000 0.247 32 Q C -1.979 174.178 176.000 0.263 0.000 1.047 32 Q CA -1.769 54.161 55.803 0.211 0.000 0.783 32 Q CB 2.830 31.657 28.738 0.148 0.000 1.172 32 Q HN 0.228 nan 8.270 nan 0.000 0.515 33 P HA -0.211 nan 4.420 nan 0.000 0.216 33 P C 0.382 177.639 177.300 -0.072 0.000 1.154 33 P CA 1.526 64.556 63.100 -0.117 0.000 0.865 33 P CB 0.153 31.545 31.700 -0.513 0.000 0.789 34 F N -1.155 118.885 119.950 0.150 0.000 2.456 34 F HA -0.042 4.495 4.527 0.018 0.000 0.298 34 F C 1.913 177.793 175.800 0.134 0.000 1.104 34 F CA 0.494 58.571 58.000 0.128 0.000 1.435 34 F CB -0.374 38.686 39.000 0.100 0.000 1.078 34 F HN -0.104 nan 8.300 nan 0.000 0.546 35 E N -0.303 120.066 120.200 0.282 0.000 2.452 35 E HA 0.171 4.531 4.350 0.016 0.000 0.197 35 E C 1.536 178.272 176.600 0.225 0.000 1.022 35 E CA 0.541 57.072 56.400 0.219 0.000 0.890 35 E CB 0.185 29.982 29.700 0.162 0.000 0.918 35 E HN 0.222 nan 8.360 nan 0.000 0.496 36 G N 1.537 110.478 108.800 0.234 0.000 2.198 36 G HA2 -0.269 3.701 3.960 0.016 0.000 0.257 36 G HA3 -0.269 3.701 3.960 0.016 0.000 0.257 36 G C 0.216 175.248 174.900 0.219 0.000 1.042 36 G CA 0.651 45.894 45.100 0.238 0.000 0.791 36 G HN 0.355 nan 8.290 nan 0.000 0.502 37 I N -3.079 117.574 120.570 0.138 0.000 2.785 37 I HA 0.945 5.124 4.170 0.016 0.000 0.302 37 I C -0.479 175.532 176.117 -0.176 0.000 1.069 37 I CA -1.352 59.920 61.300 -0.046 0.000 1.045 37 I CB 2.320 40.301 38.000 -0.032 0.000 1.236 37 I HN 0.354 nan 8.210 nan 0.000 0.429 38 Q N 2.923 122.521 119.800 -0.336 0.000 2.522 38 Q HA 0.561 4.911 4.340 0.016 0.000 0.285 38 Q C -2.167 173.699 176.000 -0.223 0.000 0.982 38 Q CA -1.032 54.513 55.803 -0.429 0.000 0.805 38 Q CB 2.317 30.544 28.738 -0.851 0.000 1.457 38 Q HN 0.694 nan 8.270 nan 0.000 0.394 39 N N 0.296 118.916 118.700 -0.134 0.000 2.225 39 N HA 0.696 5.446 4.740 0.016 0.000 0.298 39 N C -1.548 173.944 175.510 -0.030 0.000 1.076 39 N CA -0.472 52.576 53.050 -0.002 0.000 0.792 39 N CB 2.544 41.063 38.487 0.052 0.000 1.498 39 N HN 0.471 nan 8.380 nan 0.000 0.474 40 V N 0.866 120.782 119.914 0.003 0.000 2.733 40 V HA 0.330 4.460 4.120 0.016 0.000 0.306 40 V C -1.192 174.888 176.094 -0.023 0.000 1.084 40 V CA -0.877 61.420 62.300 -0.004 0.000 0.905 40 V CB 2.345 34.175 31.823 0.013 0.000 1.010 40 V HN 0.471 nan 8.190 nan 0.000 0.424 41 D N 4.433 124.816 120.400 -0.029 0.000 2.349 41 D HA 0.685 5.334 4.640 0.016 0.000 0.232 41 D C -0.491 175.769 176.300 -0.067 0.000 1.071 41 D CA -0.000 53.973 54.000 -0.045 0.000 0.832 41 D CB 1.798 42.582 40.800 -0.027 0.000 1.086 41 D HN 0.364 nan 8.370 nan 0.000 0.504 42 L N 1.370 122.528 121.223 -0.110 0.000 2.330 42 L HA 0.675 5.024 4.340 0.016 0.000 0.271 42 L C 0.429 177.269 176.870 -0.051 0.000 1.013 42 L CA -0.820 53.952 54.840 -0.114 0.000 0.816 42 L CB 1.951 43.865 42.059 -0.241 0.000 1.287 42 L HN 0.333 nan 8.230 nan 0.000 0.435 43 T N -1.243 113.320 114.554 0.014 0.000 2.928 43 T HA 0.528 4.887 4.350 0.016 0.000 0.296 43 T C -0.626 174.138 174.700 0.106 0.000 1.000 43 T CA -0.682 61.441 62.100 0.038 0.000 0.989 43 T CB 1.455 70.341 68.868 0.030 0.000 1.005 43 T HN 0.157 nan 8.240 nan 0.000 0.442 44 V N 5.786 125.772 119.914 0.120 0.000 2.427 44 V HA 0.240 4.370 4.120 0.016 0.000 0.268 44 V C 1.558 177.729 176.094 0.129 0.000 1.046 44 V CA -0.320 62.082 62.300 0.170 0.000 0.970 44 V CB 0.066 31.989 31.823 0.166 0.000 1.001 44 V HN 0.958 nan 8.190 nan 0.000 0.476 45 I N 0.897 121.552 120.570 0.142 0.000 3.941 45 I HA 0.486 4.665 4.170 0.016 0.000 0.321 45 I C 0.501 176.681 176.117 0.105 0.000 1.284 45 I CA 0.331 61.694 61.300 0.105 0.000 1.226 45 I CB 0.412 38.467 38.000 0.092 0.000 1.045 45 I HN 0.497 nan 8.210 nan 0.000 0.420 46 E N 0.806 121.089 120.200 0.140 0.000 2.343 46 E HA 0.479 4.838 4.350 0.016 0.000 0.278 46 E C -0.019 176.691 176.600 0.183 0.000 0.910 46 E CA -0.229 56.247 56.400 0.127 0.000 0.757 46 E CB 2.110 31.869 29.700 0.099 0.000 1.218 46 E HN 0.248 nan 8.360 nan 0.000 0.435 47 G N 1.822 110.713 108.800 0.151 0.000 2.176 47 G HA2 -0.236 3.733 3.960 0.016 0.000 0.253 47 G HA3 -0.236 3.733 3.960 0.016 0.000 0.253 47 G C 0.463 175.549 174.900 0.309 0.000 0.979 47 G CA -0.154 45.076 45.100 0.217 0.000 0.641 47 G HN 0.726 nan 8.290 nan 0.000 0.530 48 G N 0.616 109.523 108.800 0.178 0.000 2.476 48 G HA2 0.643 4.613 3.960 0.016 0.000 0.269 48 G HA3 0.643 4.613 3.960 0.016 0.000 0.269 48 G C -1.248 173.702 174.900 0.084 0.000 1.195 48 G CA -0.275 44.890 45.100 0.109 0.000 0.843 48 G HN 0.358 nan 8.290 nan 0.000 0.545 49 P HA 0.245 nan 4.420 nan 0.000 0.280 49 P C -0.055 177.179 177.300 -0.111 0.000 1.244 49 P CA -0.426 62.661 63.100 -0.023 0.000 0.784 49 P CB 1.339 33.020 31.700 -0.030 0.000 0.913 50 L N 5.487 126.578 121.223 -0.219 0.000 2.499 50 L HA 0.061 4.410 4.340 0.016 0.000 0.273 50 L C -0.667 175.850 176.870 -0.589 0.000 1.195 50 L CA -1.131 53.380 54.840 -0.548 0.000 0.882 50 L CB 0.077 41.576 42.059 -0.933 0.000 1.133 50 L HN 0.340 nan 8.230 nan 0.000 0.483 51 P HA -0.027 nan 4.420 nan 0.000 0.245 51 P C -0.282 176.859 177.300 -0.266 0.000 1.206 51 P CA 0.532 63.411 63.100 -0.369 0.000 0.781 51 P CB 0.085 31.587 31.700 -0.329 0.000 0.994 52 F N -1.102 118.679 119.950 -0.283 0.000 2.575 52 F HA 0.810 5.345 4.527 0.014 0.000 0.330 52 F C -0.138 175.459 175.800 -0.338 0.000 1.056 52 F CA -2.459 55.354 58.000 -0.311 0.000 0.964 52 F CB 0.216 39.010 39.000 -0.343 0.000 1.258 52 F HN -0.204 nan 8.300 nan 0.000 0.484 53 A N 1.800 124.551 122.820 -0.115 0.000 2.545 53 A HA 0.113 4.443 4.320 0.016 0.000 0.253 53 A C 0.616 178.122 177.584 -0.130 0.000 1.074 53 A CA -0.220 51.684 52.037 -0.222 0.000 0.760 53 A CB -0.868 18.002 19.000 -0.216 0.000 1.005 53 A HN 0.940 nan 8.150 nan 0.000 0.506 54 F N 1.832 121.507 119.950 -0.459 0.000 2.269 54 F HA -0.180 4.355 4.527 0.013 0.000 0.301 54 F C 1.629 177.409 175.800 -0.033 0.000 1.082 54 F CA 2.211 60.044 58.000 -0.280 0.000 1.360 54 F CB 0.143 38.916 39.000 -0.379 0.000 1.041 54 F HN 0.715 nan 8.300 nan 0.000 0.512 55 D N 0.797 121.251 120.400 0.091 0.000 2.190 55 D HA -0.233 4.416 4.640 0.016 0.000 0.200 55 D C 2.280 178.803 176.300 0.372 0.000 0.992 55 D CA 1.853 55.964 54.000 0.185 0.000 0.854 55 D CB -0.533 40.196 40.800 -0.118 0.000 0.936 55 D HN 0.572 nan 8.370 nan 0.000 0.462 56 I N -2.126 118.574 120.570 0.217 0.000 2.756 56 I HA -0.137 4.042 4.170 0.016 0.000 0.262 56 I C 1.817 178.132 176.117 0.331 0.000 1.225 56 I CA 0.896 62.451 61.300 0.425 0.000 1.472 56 I CB -0.258 37.855 38.000 0.188 0.000 1.094 56 I HN -0.087 nan 8.210 nan 0.000 0.454 57 L N 1.153 122.359 121.223 -0.028 0.000 2.354 57 L HA 0.003 4.352 4.340 0.016 0.000 0.212 57 L C 2.843 179.743 176.870 0.051 0.000 1.091 57 L CA 1.056 55.700 54.840 -0.327 0.000 0.828 57 L CB -0.885 40.763 42.059 -0.684 0.000 0.973 57 L HN 0.371 nan 8.230 nan 0.000 0.461 58 T N -2.530 112.243 114.554 0.365 0.000 2.685 58 T HA -0.272 4.087 4.350 0.016 0.000 0.268 58 T C 1.741 176.694 174.700 0.422 0.000 1.034 58 T CA 2.087 64.523 62.100 0.560 0.000 1.149 58 T CB -1.095 68.119 68.868 0.576 0.000 0.860 58 T HN 0.458 nan 8.240 nan 0.000 0.449 59 T N -1.129 113.575 114.554 0.249 0.000 3.160 59 T HA 0.552 4.912 4.350 0.016 0.000 0.257 59 T C 1.723 176.508 174.700 0.142 0.000 1.147 59 T CA 0.359 62.532 62.100 0.122 0.000 1.064 59 T CB -0.300 68.570 68.868 0.003 0.000 0.949 59 T HN 0.570 nan 8.240 nan 0.000 0.526 60 A N -0.183 122.733 122.820 0.161 0.000 2.303 60 A HA 0.566 4.895 4.320 0.016 0.000 0.217 60 A C 0.366 178.028 177.584 0.131 0.000 1.205 60 A CA -0.600 51.586 52.037 0.248 0.000 0.875 60 A CB -0.242 18.911 19.000 0.255 0.000 0.910 60 A HN 0.477 nan 8.150 nan 0.000 0.501 66 R N 1.910 122.312 120.500 -0.164 0.000 2.357 66 R HA 0.139 4.488 4.340 0.016 0.000 0.202 66 R C 1.393 177.369 176.300 -0.540 0.000 1.047 66 R CA 0.524 56.233 56.100 -0.652 0.000 1.034 66 R CB -0.490 28.717 30.300 -1.822 0.000 0.875 66 R HN 0.437 nan 8.270 nan 0.000 0.473 67 V N -0.219 119.496 119.914 -0.331 0.000 2.809 67 V HA -0.016 4.114 4.120 0.016 0.000 0.256 67 V C 0.148 175.984 176.094 -0.430 0.000 1.080 67 V CA 1.061 63.157 62.300 -0.340 0.000 1.102 67 V CB -0.236 31.212 31.823 -0.627 0.000 0.705 67 V HN 0.193 nan 8.190 nan 0.000 0.475 68 F N 0.453 120.346 119.950 -0.095 0.000 2.606 68 F HA 0.471 5.006 4.527 0.013 0.000 0.347 68 F C -0.156 175.634 175.800 -0.017 0.000 1.207 68 F CA -0.247 57.726 58.000 -0.046 0.000 1.306 68 F CB 0.323 39.294 39.000 -0.047 0.000 1.657 68 F HN -0.166 nan 8.300 nan 0.000 0.606 69 V N 1.316 121.313 119.914 0.138 0.000 2.733 69 V HA 0.211 4.340 4.120 0.016 0.000 0.306 69 V C -0.328 175.875 176.094 0.181 0.000 1.084 69 V CA -1.504 60.856 62.300 0.101 0.000 0.905 69 V CB 2.338 34.200 31.823 0.064 0.000 1.010 69 V HN 0.289 nan 8.190 nan 0.000 0.424 70 K N 3.823 124.290 120.400 0.111 0.000 2.292 70 K HA 0.344 4.674 4.320 0.016 0.000 0.290 70 K C -1.476 175.173 176.600 0.082 0.000 1.083 70 K CA -0.184 56.200 56.287 0.162 0.000 0.918 70 K CB 0.213 32.803 32.500 0.151 0.000 1.089 70 K HN 0.608 nan 8.250 nan 0.000 0.473 71 Y N 5.412 125.776 120.300 0.106 0.000 2.330 71 Y HA 0.268 4.828 4.550 0.015 0.000 0.336 71 Y C -1.608 174.328 175.900 0.060 0.000 1.036 71 Y CA -1.915 56.225 58.100 0.068 0.000 1.125 71 Y CB 1.060 39.552 38.460 0.054 0.000 1.194 71 Y HN 0.630 nan 8.280 nan 0.000 0.469 72 P HA 0.040 nan 4.420 nan 0.000 0.274 72 P C 0.324 177.691 177.300 0.112 0.000 1.237 72 P CA -0.249 62.915 63.100 0.107 0.000 0.793 72 P CB 1.211 32.956 31.700 0.075 0.000 0.977 73 E N 0.746 120.989 120.200 0.072 0.000 2.160 73 E HA -0.247 4.113 4.350 0.016 0.000 0.195 73 E C 1.553 178.179 176.600 0.043 0.000 0.991 73 E CA 1.098 57.528 56.400 0.049 0.000 0.810 73 E CB 0.031 29.747 29.700 0.027 0.000 0.742 73 E HN 0.547 nan 8.360 nan 0.000 0.466 74 E N 0.359 120.587 120.200 0.047 0.000 2.268 74 E HA -0.111 4.248 4.350 0.016 0.000 0.195 74 E C 0.202 176.822 176.600 0.033 0.000 0.995 74 E CA 0.443 56.867 56.400 0.039 0.000 0.836 74 E CB 0.130 29.857 29.700 0.046 0.000 0.763 74 E HN 0.297 nan 8.360 nan 0.000 0.491 75 I N 1.680 122.280 120.570 0.049 0.000 2.404 75 I HA 0.145 4.324 4.170 0.016 0.000 0.293 75 I C -0.163 175.951 176.117 -0.005 0.000 0.992 75 I CA -0.961 60.348 61.300 0.015 0.000 1.149 75 I CB 2.084 40.089 38.000 0.007 0.000 1.315 75 I HN -0.258 nan 8.210 nan 0.000 0.446 76 V N 4.704 124.562 119.914 -0.093 0.000 2.599 76 V HA -0.056 4.073 4.120 0.016 0.000 0.300 76 V C 0.290 176.181 176.094 -0.340 0.000 1.034 76 V CA 0.362 62.572 62.300 -0.151 0.000 1.115 76 V CB 0.682 32.439 31.823 -0.110 0.000 0.934 76 V HN 0.663 nan 8.190 nan 0.000 0.485 77 D N 3.596 123.736 120.400 -0.434 0.000 2.467 77 D HA 0.100 4.749 4.640 0.016 0.000 0.220 77 D C 0.523 176.525 176.300 -0.498 0.000 1.103 77 D CA -0.373 53.159 54.000 -0.780 0.000 0.886 77 D CB 0.576 41.025 40.800 -0.585 0.000 1.025 77 D HN 0.573 nan 8.370 nan 0.000 0.514 78 Y N 3.843 123.706 120.300 -0.729 0.000 2.207 78 Y HA -0.240 4.319 4.550 0.016 0.000 0.287 78 Y C 1.113 176.509 175.900 -0.839 0.000 1.156 78 Y CA 1.770 59.397 58.100 -0.789 0.000 1.182 78 Y CB -0.073 37.760 38.460 -1.046 0.000 0.979 78 Y HN 0.331 nan 8.280 nan 0.000 0.521 79 F N 0.001 119.758 119.950 -0.321 0.000 2.118 79 F HA -0.052 4.485 4.527 0.016 0.000 0.293 79 F C 2.269 177.995 175.800 -0.125 0.000 1.102 79 F CA 1.390 59.163 58.000 -0.378 0.000 1.247 79 F CB -0.794 37.994 39.000 -0.352 0.000 1.017 79 F HN -0.223 nan 8.300 nan 0.000 0.475 80 K N 0.215 120.659 120.400 0.074 0.000 2.209 80 K HA -0.185 4.145 4.320 0.016 0.000 0.204 80 K C 1.979 178.647 176.600 0.113 0.000 1.048 80 K CA 1.259 57.637 56.287 0.151 0.000 0.940 80 K CB -0.337 32.216 32.500 0.087 0.000 0.729 80 K HN 0.423 nan 8.250 nan 0.000 0.451 81 Q N 0.227 119.985 119.800 -0.070 0.000 2.167 81 Q HA -0.117 4.233 4.340 0.016 0.000 0.202 81 Q C 2.174 178.092 176.000 -0.137 0.000 0.970 81 Q CA 1.644 57.380 55.803 -0.112 0.000 0.855 81 Q CB -0.033 28.574 28.738 -0.218 0.000 0.911 81 Q HN 0.340 nan 8.270 nan 0.000 0.438 82 S N -0.308 115.240 115.700 -0.253 0.000 2.469 82 S HA -0.077 4.402 4.470 0.016 0.000 0.238 82 S C 0.497 174.890 174.600 -0.344 0.000 0.998 82 S CA 0.202 58.185 58.200 -0.361 0.000 0.957 82 S CB -0.216 62.676 63.200 -0.514 0.000 0.764 82 S HN 0.099 nan 8.310 nan 0.000 0.514 83 F N 2.429 122.407 119.950 0.047 0.000 2.370 83 F HA 0.410 4.946 4.527 0.014 0.000 0.319 83 F C -0.927 174.897 175.800 0.040 0.000 1.129 83 F CA -2.243 55.810 58.000 0.089 0.000 1.109 83 F CB 0.465 39.564 39.000 0.165 0.000 1.262 83 F HN -0.118 nan 8.300 nan 0.000 0.534 84 P HA -0.098 nan 4.420 nan 0.000 0.226 84 P C 0.640 178.072 177.300 0.220 0.000 1.153 84 P CA 1.159 64.441 63.100 0.303 0.000 0.777 84 P CB 0.255 32.048 31.700 0.156 0.000 0.794 85 E N 0.601 120.829 120.200 0.048 0.000 2.049 85 E HA 0.054 4.414 4.350 0.016 0.000 0.198 85 E C 1.537 178.073 176.600 -0.107 0.000 1.007 85 E CA 1.684 58.069 56.400 -0.024 0.000 0.809 85 E CB -1.026 28.634 29.700 -0.066 0.000 0.749 85 E HN 0.392 nan 8.360 nan 0.000 0.450 86 G N -1.126 107.422 108.800 -0.419 0.000 2.500 86 G HA2 0.017 3.987 3.960 0.016 0.000 0.209 86 G HA3 0.017 3.987 3.960 0.016 0.000 0.209 86 G C -0.988 173.737 174.900 -0.292 0.000 1.283 86 G CA -0.400 44.256 45.100 -0.741 0.000 0.960 86 G HN 0.443 nan 8.290 nan 0.000 0.528 87 Y N -1.968 118.162 120.300 -0.283 0.000 2.725 87 Y HA 0.859 5.420 4.550 0.018 0.000 0.333 87 Y C -0.077 175.857 175.900 0.058 0.000 1.242 87 Y CA -0.496 57.564 58.100 -0.067 0.000 1.059 87 Y CB 0.870 39.346 38.460 0.026 0.000 1.306 87 Y HN 1.901 nan 8.280 nan 0.000 0.454 88 S N 0.793 116.534 115.700 0.068 0.000 2.632 88 S HA 0.851 5.330 4.470 0.016 0.000 0.289 88 S C -1.537 173.203 174.600 0.233 0.000 1.115 88 S CA -0.646 57.502 58.200 -0.087 0.000 0.889 88 S CB 2.192 65.336 63.200 -0.094 0.000 1.116 88 S HN 1.438 nan 8.310 nan 0.000 0.486 89 W N -0.085 121.242 121.300 0.046 0.000 3.107 89 W HA 0.757 5.428 4.660 0.018 0.000 0.331 89 W C -1.590 174.874 176.519 -0.092 0.000 1.204 89 W CA -0.763 56.592 57.345 0.016 0.000 1.184 89 W CB 0.898 30.396 29.460 0.064 0.000 1.421 89 W HN 0.718 nan 8.180 nan 0.000 0.544 90 E N 1.990 122.363 120.200 0.290 0.000 2.266 90 E HA 0.571 4.931 4.350 0.016 0.000 0.268 90 E C -1.126 175.554 176.600 0.133 0.000 0.879 90 E CA -1.045 55.446 56.400 0.151 0.000 0.762 90 E CB 3.402 33.107 29.700 0.008 0.000 1.199 90 E HN 0.389 nan 8.360 nan 0.000 0.422 91 R N 1.334 121.891 120.500 0.095 0.000 2.584 91 R HA 0.378 4.728 4.340 0.016 0.000 0.276 91 R C -1.558 174.629 176.300 -0.189 0.000 1.046 91 R CA -0.489 55.551 56.100 -0.099 0.000 0.906 91 R CB 1.571 31.751 30.300 -0.200 0.000 1.215 91 R HN 0.664 nan 8.270 nan 0.000 0.449 92 S N 3.940 119.503 115.700 -0.229 0.000 2.472 92 S HA 0.599 5.078 4.470 0.016 0.000 0.303 92 S C -0.291 174.112 174.600 -0.327 0.000 1.099 92 S CA -0.915 57.146 58.200 -0.231 0.000 1.077 92 S CB 1.536 64.647 63.200 -0.148 0.000 1.031 92 S HN 0.586 nan 8.310 nan 0.000 0.487 93 M N 2.925 122.322 119.600 -0.339 0.000 2.022 93 M HA 0.322 4.811 4.480 0.016 0.000 0.298 93 M C -0.332 175.833 176.300 -0.224 0.000 0.909 93 M CA -0.251 54.802 55.300 -0.411 0.000 0.914 93 M CB 1.968 34.225 32.600 -0.571 0.000 1.486 93 M HN 0.708 nan 8.290 nan 0.000 0.415 94 S N 2.922 118.508 115.700 -0.191 0.000 2.410 94 S HA 0.507 4.986 4.470 0.016 0.000 0.304 94 S C -0.973 173.528 174.600 -0.165 0.000 1.095 94 S CA -0.411 57.722 58.200 -0.112 0.000 1.089 94 S CB 0.275 63.434 63.200 -0.068 0.000 0.968 94 S HN 0.459 nan 8.310 nan 0.000 0.480 95 Y N 2.604 122.894 120.300 -0.017 0.000 2.307 95 Y HA 0.197 4.757 4.550 0.015 0.000 0.324 95 Y C 1.773 177.645 175.900 -0.046 0.000 1.238 95 Y CA -0.460 57.593 58.100 -0.078 0.000 1.280 95 Y CB 0.681 39.122 38.460 -0.031 0.000 1.248 95 Y HN 0.764 nan 8.280 nan 0.000 0.508 96 E N -0.205 120.042 120.200 0.078 0.000 2.401 96 E HA -0.188 4.171 4.350 0.016 0.000 0.199 96 E C 0.156 176.865 176.600 0.181 0.000 1.023 96 E CA 1.392 57.862 56.400 0.116 0.000 0.859 96 E CB -0.168 29.599 29.700 0.112 0.000 0.780 96 E HN 0.753 nan 8.360 nan 0.000 0.523 97 D N -0.536 120.038 120.400 0.289 0.000 2.368 97 D HA 0.133 4.782 4.640 0.016 0.000 0.218 97 D C 1.268 177.642 176.300 0.124 0.000 1.112 97 D CA 0.307 54.443 54.000 0.226 0.000 0.834 97 D CB 0.554 41.529 40.800 0.292 0.000 0.953 97 D HN 0.309 nan 8.370 nan 0.000 0.505 98 G N -0.522 108.329 108.800 0.085 0.000 2.234 98 G HA2 -0.173 3.797 3.960 0.016 0.000 0.235 98 G HA3 -0.173 3.797 3.960 0.016 0.000 0.235 98 G C 0.728 175.552 174.900 -0.127 0.000 0.997 98 G CA -0.109 44.987 45.100 -0.008 0.000 0.623 98 G HN 0.768 nan 8.290 nan 0.000 0.514 99 G N -0.017 108.657 108.800 -0.209 0.000 2.432 99 G HA2 0.532 4.502 3.960 0.016 0.000 0.239 99 G HA3 0.532 4.502 3.960 0.016 0.000 0.239 99 G C -0.355 174.273 174.900 -0.454 0.000 1.291 99 G CA 0.632 45.202 45.100 -0.884 0.000 0.863 99 G HN 1.327 nan 8.290 nan 0.000 0.560 100 I N 0.526 120.775 120.570 -0.535 0.000 2.752 100 I HA 0.515 4.694 4.170 0.016 0.000 0.295 100 I C -0.942 175.160 176.117 -0.024 0.000 1.219 100 I CA -0.664 60.575 61.300 -0.101 0.000 1.030 100 I CB 1.761 39.695 38.000 -0.110 0.000 1.259 100 I HN 0.553 nan 8.210 nan 0.000 0.423 101 C N 6.626 125.952 119.300 0.043 0.000 2.712 101 C HA 0.699 5.169 4.460 0.016 0.000 0.308 101 C C -0.619 174.191 174.990 -0.300 0.000 1.201 101 C CA -0.780 58.168 59.018 -0.117 0.000 1.554 101 C CB 1.554 29.243 27.740 -0.086 0.000 2.117 101 C HN 0.558 nan 8.230 nan 0.000 0.480 102 L N 2.388 123.371 121.223 -0.399 0.000 2.362 102 L HA 0.883 5.232 4.340 0.016 0.000 0.271 102 L C -0.008 176.602 176.870 -0.433 0.000 1.002 102 L CA -0.212 54.429 54.840 -0.331 0.000 0.818 102 L CB 1.643 43.578 42.059 -0.207 0.000 1.298 102 L HN 0.847 nan 8.230 nan 0.000 0.420 103 A N 1.149 123.813 122.820 -0.261 0.000 2.572 103 A HA 0.901 5.231 4.320 0.016 0.000 0.295 103 A C -0.672 176.867 177.584 -0.076 0.000 1.072 103 A CA -0.474 51.467 52.037 -0.159 0.000 0.691 103 A CB 2.191 21.181 19.000 -0.017 0.000 1.291 103 A HN 0.666 nan 8.150 nan 0.000 0.404 104 T N -1.036 113.339 114.554 -0.299 0.000 2.903 104 T HA 0.719 5.079 4.350 0.016 0.000 0.299 104 T C -0.883 173.287 174.700 -0.883 0.000 1.093 104 T CA -0.728 61.056 62.100 -0.526 0.000 1.002 104 T CB 1.681 70.370 68.868 -0.298 0.000 1.127 104 T HN 0.821 nan 8.240 nan 0.000 0.488 105 N N 1.429 119.384 118.700 -1.242 0.000 2.425 105 N HA 0.264 5.014 4.740 0.016 0.000 0.289 105 N C -1.711 173.371 175.510 -0.713 0.000 1.074 105 N CA -0.559 51.859 53.050 -1.053 0.000 0.905 105 N CB 1.412 38.992 38.487 -1.512 0.000 1.586 105 N HN 0.688 nan 8.380 nan 0.000 0.490 106 N N 4.898 123.358 118.700 -0.399 0.000 2.446 106 N HA 0.379 5.129 4.740 0.016 0.000 0.265 106 N C -1.281 174.112 175.510 -0.195 0.000 0.975 106 N CA -0.193 52.696 53.050 -0.268 0.000 0.928 106 N CB 0.892 39.279 38.487 -0.166 0.000 1.160 106 N HN 0.522 nan 8.380 nan 0.000 0.495 107 I N 1.663 122.098 120.570 -0.224 0.000 2.404 107 I HA 0.328 4.508 4.170 0.016 0.000 0.293 107 I C 0.506 176.696 176.117 0.121 0.000 0.992 107 I CA -0.519 60.750 61.300 -0.051 0.000 1.149 107 I CB 2.098 40.018 38.000 -0.133 0.000 1.315 107 I HN 0.332 nan 8.210 nan 0.000 0.446 108 T N 5.868 120.596 114.554 0.291 0.000 2.816 108 T HA 0.601 4.961 4.350 0.016 0.000 0.299 108 T C -1.114 173.844 174.700 0.430 0.000 1.230 108 T CA -0.646 61.670 62.100 0.360 0.000 1.007 108 T CB 1.690 70.653 68.868 0.158 0.000 1.289 108 T HN 0.447 nan 8.240 nan 0.000 0.508 109 M N 2.367 122.184 119.600 0.362 0.000 2.472 109 M HA 0.483 4.972 4.480 0.016 0.000 0.331 109 M C -0.089 176.252 176.300 0.068 0.000 1.170 109 M CA -0.794 54.586 55.300 0.134 0.000 1.009 109 M CB 1.714 34.348 32.600 0.056 0.000 1.672 109 M HN 0.458 nan 8.290 nan 0.000 0.453 110 K N 1.756 122.158 120.400 0.003 0.000 2.355 110 K HA 0.091 4.421 4.320 0.016 0.000 0.270 110 K C -0.013 176.588 176.600 0.002 0.000 1.003 110 K CA -0.205 56.087 56.287 0.009 0.000 0.957 110 K CB 0.599 33.095 32.500 -0.006 0.000 0.939 110 K HN 0.298 nan 8.250 nan 0.000 0.482 111 K N 2.333 122.740 120.400 0.012 0.000 2.684 111 K HA 0.015 4.345 4.320 0.016 0.000 0.215 111 K C -0.206 176.395 176.600 0.003 0.000 1.073 111 K CA 0.275 56.568 56.287 0.010 0.000 1.197 111 K CB -0.290 32.221 32.500 0.017 0.000 0.955 111 K HN 0.580 nan 8.250 nan 0.000 0.473 112 D N -1.708 118.689 120.400 -0.005 0.000 2.433 112 D HA 0.131 4.780 4.640 0.016 0.000 0.211 112 D C 0.937 177.229 176.300 -0.012 0.000 1.114 112 D CA -0.008 53.989 54.000 -0.005 0.000 0.837 112 D CB 0.316 41.114 40.800 -0.003 0.000 0.984 112 D HN 0.081 nan 8.370 nan 0.000 0.505 113 G N 0.758 109.545 108.800 -0.021 0.000 2.176 113 G HA2 -0.319 3.651 3.960 0.016 0.000 0.252 113 G HA3 -0.319 3.651 3.960 0.016 0.000 0.252 113 G C 0.909 175.788 174.900 -0.036 0.000 1.024 113 G CA 0.630 45.714 45.100 -0.027 0.000 0.755 113 G HN 0.706 nan 8.290 nan 0.000 0.507 114 S N -0.216 115.456 115.700 -0.046 0.000 2.605 114 S HA 0.181 4.661 4.470 0.016 0.000 0.217 114 S C 0.967 175.518 174.600 -0.082 0.000 0.958 114 S CA 0.616 58.788 58.200 -0.047 0.000 0.919 114 S CB -0.047 63.134 63.200 -0.032 0.000 0.780 114 S HN 0.915 nan 8.310 nan 0.000 0.507 115 N N 0.593 119.216 118.700 -0.128 0.000 2.688 115 N HA -0.159 4.590 4.740 0.016 0.000 0.258 115 N C -0.673 174.665 175.510 -0.286 0.000 1.016 115 N CA 0.906 53.823 53.050 -0.221 0.000 0.747 115 N CB -2.175 36.223 38.487 -0.149 0.000 0.895 115 N HN 0.603 nan 8.380 nan 0.000 0.543 116 C N 1.134 120.253 119.300 -0.301 0.000 2.441 116 C HA 0.697 5.167 4.460 0.016 0.000 0.318 116 C C -0.309 174.523 174.990 -0.264 0.000 1.222 116 C CA -0.971 57.911 59.018 -0.226 0.000 1.474 116 C CB 0.169 27.871 27.740 -0.063 0.000 2.125 116 C HN 0.280 nan 8.230 nan 0.000 0.479 117 F N 4.522 124.495 119.950 0.037 0.000 2.394 117 F HA 0.588 5.124 4.527 0.015 0.000 0.340 117 F C 0.442 176.299 175.800 0.094 0.000 1.105 117 F CA -0.390 57.642 58.000 0.054 0.000 1.124 117 F CB 1.357 40.392 39.000 0.059 0.000 1.145 117 F HN 0.277 nan 8.300 nan 0.000 0.505 118 V N 3.005 123.093 119.914 0.290 0.000 2.459 118 V HA 0.401 4.530 4.120 0.016 0.000 0.295 118 V C -0.902 175.293 176.094 0.169 0.000 1.029 118 V CA -0.951 61.462 62.300 0.189 0.000 0.874 118 V CB 1.743 33.641 31.823 0.126 0.000 0.985 118 V HN 0.676 nan 8.190 nan 0.000 0.438 119 N N 2.845 121.628 118.700 0.139 0.000 2.442 119 N HA 0.347 5.097 4.740 0.016 0.000 0.274 119 N C -0.796 174.737 175.510 0.039 0.000 1.002 119 N CA -0.543 52.557 53.050 0.084 0.000 0.910 119 N CB 1.904 40.474 38.487 0.137 0.000 1.244 119 N HN 0.778 nan 8.380 nan 0.000 0.492 120 E N 3.535 123.715 120.200 -0.034 0.000 2.081 120 E HA 0.347 4.707 4.350 0.016 0.000 0.276 120 E C -0.958 175.570 176.600 -0.121 0.000 0.950 120 E CA -0.430 55.940 56.400 -0.050 0.000 0.776 120 E CB 0.487 30.151 29.700 -0.060 0.000 1.094 120 E HN 0.495 nan 8.360 nan 0.000 0.402 121 I N 3.750 124.271 120.570 -0.082 0.000 2.474 121 I HA 0.431 4.611 4.170 0.016 0.000 0.294 121 I C -0.201 175.866 176.117 -0.083 0.000 1.005 121 I CA -0.984 60.238 61.300 -0.130 0.000 1.113 121 I CB 1.776 39.728 38.000 -0.080 0.000 1.289 121 I HN 0.352 nan 8.210 nan 0.000 0.436 122 R N 5.379 125.812 120.500 -0.112 0.000 2.562 122 R HA 0.630 4.980 4.340 0.016 0.000 0.298 122 R C -2.035 174.267 176.300 0.004 0.000 0.961 122 R CA -0.507 55.552 56.100 -0.069 0.000 0.881 122 R CB 1.150 31.386 30.300 -0.106 0.000 1.159 122 R HN 0.490 nan 8.270 nan 0.000 0.450 123 F N 3.303 123.181 119.950 -0.120 0.000 2.557 123 F HA 0.512 5.048 4.527 0.015 0.000 0.316 123 F C -1.478 174.293 175.800 -0.047 0.000 1.141 123 F CA -0.628 57.342 58.000 -0.049 0.000 0.922 123 F CB 1.948 40.971 39.000 0.039 0.000 1.194 123 F HN 0.557 nan 8.300 nan 0.000 0.443 124 D N 3.781 124.077 120.400 -0.174 0.000 2.896 124 D HA 0.548 5.197 4.640 0.016 0.000 0.241 124 D C -0.858 175.398 176.300 -0.073 0.000 1.188 124 D CA -0.482 53.503 54.000 -0.025 0.000 0.879 124 D CB 2.367 43.126 40.800 -0.068 0.000 1.553 124 D HN 0.799 nan 8.370 nan 0.000 0.515 125 G N 0.090 108.969 108.800 0.131 0.000 2.638 125 G HA2 0.656 4.625 3.960 0.016 0.000 0.302 125 G HA3 0.656 4.625 3.960 0.016 0.000 0.302 125 G C -0.569 174.445 174.900 0.191 0.000 1.365 125 G CA -0.630 44.602 45.100 0.221 0.000 0.987 125 G HN 0.371 nan 8.290 nan 0.000 0.495 126 V N -1.045 118.900 119.914 0.052 0.000 3.202 126 V HA 0.684 4.814 4.120 0.016 0.000 0.306 126 V C 0.446 176.415 176.094 -0.207 0.000 1.283 126 V CA -0.923 61.375 62.300 -0.003 0.000 1.065 126 V CB 1.255 33.064 31.823 -0.023 0.000 1.079 126 V HN 1.004 nan 8.190 nan 0.000 0.448 127 N N -0.759 117.878 118.700 -0.105 0.000 2.741 127 N HA -0.181 4.569 4.740 0.016 0.000 0.250 127 N C -1.050 174.342 175.510 -0.197 0.000 1.115 127 N CA 0.733 53.701 53.050 -0.138 0.000 0.724 127 N CB -1.103 37.289 38.487 -0.158 0.000 1.090 127 N HN 0.614 nan 8.380 nan 0.000 0.558 128 F N 1.119 121.076 119.950 0.010 0.000 2.445 128 F HA 0.304 4.841 4.527 0.016 0.000 0.359 128 F C -1.595 174.201 175.800 -0.006 0.000 1.101 128 F CA -1.949 56.048 58.000 -0.005 0.000 1.177 128 F CB 0.490 39.466 39.000 -0.041 0.000 1.110 128 F HN -0.159 nan 8.300 nan 0.000 0.522 129 P HA 0.022 nan 4.420 nan 0.000 0.265 129 P C 0.169 177.509 177.300 0.067 0.000 1.193 129 P CA 0.186 63.334 63.100 0.080 0.000 0.765 129 P CB 0.905 32.638 31.700 0.055 0.000 0.823 130 A N 3.913 126.760 122.820 0.045 0.000 1.978 130 A HA -0.197 4.133 4.320 0.016 0.000 0.220 130 A C 1.581 179.166 177.584 0.001 0.000 1.170 130 A CA 1.764 53.818 52.037 0.027 0.000 0.636 130 A CB -0.941 18.073 19.000 0.023 0.000 0.810 130 A HN 0.718 nan 8.150 nan 0.000 0.448 131 N N 0.129 118.826 118.700 -0.004 0.000 2.270 131 N HA 0.125 4.875 4.740 0.016 0.000 0.198 131 N C 0.690 176.171 175.510 -0.049 0.000 1.117 131 N CA 0.660 53.696 53.050 -0.024 0.000 0.845 131 N CB -0.353 38.124 38.487 -0.016 0.000 0.980 131 N HN 0.246 nan 8.380 nan 0.000 0.486 132 G N 1.583 110.353 108.800 -0.050 0.000 2.599 132 G HA2 0.254 4.224 3.960 0.016 0.000 0.264 132 G HA3 0.254 4.224 3.960 0.016 0.000 0.264 132 G C -1.326 173.460 174.900 -0.190 0.000 1.200 132 G CA -1.075 43.958 45.100 -0.113 0.000 0.896 132 G HN 0.006 nan 8.290 nan 0.000 0.536 133 P HA -0.083 nan 4.420 nan 0.000 0.222 133 P C 1.714 178.829 177.300 -0.308 0.000 1.147 133 P CA 0.548 63.443 63.100 -0.342 0.000 0.790 133 P CB 0.248 31.652 31.700 -0.493 0.000 0.780 134 V N -0.110 119.610 119.914 -0.324 0.000 2.302 134 V HA -0.136 3.994 4.120 0.016 0.000 0.243 134 V C 2.602 178.558 176.094 -0.231 0.000 1.036 134 V CA 1.560 63.662 62.300 -0.330 0.000 1.020 134 V CB -0.975 30.493 31.823 -0.591 0.000 0.657 134 V HN 0.010 nan 8.190 nan 0.000 0.453 135 M N -0.511 118.993 119.600 -0.160 0.000 2.394 135 M HA -0.005 4.484 4.480 0.016 0.000 0.264 135 M C 1.835 178.078 176.300 -0.095 0.000 1.073 135 M CA 1.167 56.416 55.300 -0.085 0.000 1.111 135 M CB -0.883 31.705 32.600 -0.021 0.000 1.401 135 M HN 0.326 nan 8.290 nan 0.000 0.448 136 Q N 0.269 119.999 119.800 -0.116 0.000 2.319 136 Q HA 0.168 4.518 4.340 0.016 0.000 0.202 136 Q C -0.100 175.823 176.000 -0.128 0.000 0.896 136 Q CA -0.016 55.723 55.803 -0.108 0.000 0.942 136 Q CB 0.289 28.967 28.738 -0.099 0.000 1.083 136 Q HN 0.461 nan 8.270 nan 0.000 0.510 137 R N 1.066 121.468 120.500 -0.163 0.000 3.205 137 R HA -0.138 4.212 4.340 0.016 0.000 0.249 137 R C -0.018 176.186 176.300 -0.161 0.000 0.937 137 R CA 0.318 56.304 56.100 -0.190 0.000 0.641 137 R CB -0.855 29.325 30.300 -0.200 0.000 1.114 137 R HN 0.010 nan 8.270 nan 0.000 0.451 138 K N 0.053 120.353 120.400 -0.165 0.000 2.455 138 K HA 0.052 4.381 4.320 0.016 0.000 0.206 138 K C 0.707 177.221 176.600 -0.144 0.000 1.027 138 K CA 0.402 56.606 56.287 -0.138 0.000 1.113 138 K CB 1.014 33.432 32.500 -0.136 0.000 0.850 138 K HN 0.477 nan 8.250 nan 0.000 0.503 139 T N -2.619 111.836 114.554 -0.165 0.000 2.909 139 T HA 0.342 4.701 4.350 0.016 0.000 0.289 139 T C 1.344 175.972 174.700 -0.119 0.000 1.005 139 T CA -0.664 61.340 62.100 -0.160 0.000 1.084 139 T CB 1.849 70.594 68.868 -0.206 0.000 0.975 139 T HN -0.200 nan 8.240 nan 0.000 0.509 140 V N 1.822 121.677 119.914 -0.098 0.000 2.690 140 V HA 0.332 4.462 4.120 0.016 0.000 0.240 140 V C 0.645 176.733 176.094 -0.009 0.000 1.078 140 V CA 1.096 63.373 62.300 -0.040 0.000 1.102 140 V CB -0.593 31.210 31.823 -0.032 0.000 0.800 140 V HN 1.166 nan 8.190 nan 0.000 0.479 141 K N -1.990 118.388 120.400 -0.037 0.000 2.711 141 K HA 0.211 4.541 4.320 0.016 0.000 0.294 141 K C -2.171 174.437 176.600 0.014 0.000 1.037 141 K CA -0.859 55.445 56.287 0.028 0.000 0.858 141 K CB 0.557 33.128 32.500 0.119 0.000 1.521 141 K HN 0.004 nan 8.250 nan 0.000 0.386 142 W N 1.680 123.065 121.300 0.142 0.000 2.376 142 W HA 0.290 4.959 4.660 0.015 0.000 0.322 142 W C 0.397 176.983 176.519 0.112 0.000 1.160 142 W CA -0.268 57.154 57.345 0.127 0.000 1.218 142 W CB 1.135 30.656 29.460 0.102 0.000 1.205 142 W HN 0.343 nan 8.180 nan 0.000 0.559 143 E N 1.186 121.624 120.200 0.396 0.000 2.369 143 E HA 0.191 4.550 4.350 0.016 0.000 0.255 143 E C 0.122 176.836 176.600 0.191 0.000 1.172 143 E CA -0.108 56.443 56.400 0.251 0.000 0.932 143 E CB 0.905 30.721 29.700 0.194 0.000 1.040 143 E HN 0.290 nan 8.360 nan 0.000 0.454 144 S N 0.272 116.050 115.700 0.131 0.000 2.596 144 S HA 0.283 4.763 4.470 0.016 0.000 0.260 144 S C 0.321 174.949 174.600 0.047 0.000 1.336 144 S CA -0.303 57.953 58.200 0.092 0.000 0.993 144 S CB 0.525 63.772 63.200 0.079 0.000 0.923 144 S HN 0.589 nan 8.310 nan 0.000 0.567 145 S N -0.348 115.373 115.700 0.036 0.000 2.643 145 S HA 0.683 5.163 4.470 0.016 0.000 0.270 145 S C -1.378 173.259 174.600 0.061 0.000 1.166 145 S CA -0.891 57.312 58.200 0.004 0.000 0.815 145 S CB 1.632 64.768 63.200 -0.107 0.000 1.139 145 S HN 0.482 nan 8.310 nan 0.000 0.472 146 T N 1.327 115.914 114.554 0.054 0.000 2.906 146 T HA 0.456 4.816 4.350 0.016 0.000 0.302 146 T C -1.016 173.746 174.700 0.103 0.000 1.002 146 T CA -0.426 61.735 62.100 0.102 0.000 0.988 146 T CB 1.218 70.147 68.868 0.102 0.000 0.972 146 T HN 0.707 nan 8.240 nan 0.000 0.447 147 E N 2.605 122.878 120.200 0.123 0.000 2.283 147 E HA 0.325 4.684 4.350 0.016 0.000 0.278 147 E C -0.719 175.884 176.600 0.005 0.000 1.027 147 E CA -0.792 55.648 56.400 0.067 0.000 0.843 147 E CB 0.543 30.317 29.700 0.123 0.000 1.062 147 E HN 0.139 nan 8.360 nan 0.000 0.401 148 K N 4.188 124.575 120.400 -0.022 0.000 2.253 148 K HA 0.289 4.618 4.320 0.016 0.000 0.277 148 K C -0.530 175.871 176.600 -0.331 0.000 1.053 148 K CA -0.176 55.986 56.287 -0.209 0.000 0.892 148 K CB 0.954 33.441 32.500 -0.021 0.000 1.102 148 K HN 0.469 nan 8.250 nan 0.000 0.469 149 M N 4.603 123.768 119.600 -0.725 0.000 2.180 149 M HA 0.351 4.841 4.480 0.016 0.000 0.350 149 M C -0.869 175.042 176.300 -0.649 0.000 1.125 149 M CA -0.831 54.066 55.300 -0.672 0.000 1.031 149 M CB 0.641 32.628 32.600 -1.022 0.000 1.623 149 M HN 0.577 nan 8.290 nan 0.000 0.451 150 Y N 0.037 120.056 120.300 -0.468 0.000 2.552 150 Y HA 0.730 5.290 4.550 0.017 0.000 0.337 150 Y C -1.110 174.705 175.900 -0.142 0.000 1.094 150 Y CA -1.517 56.424 58.100 -0.266 0.000 1.028 150 Y CB 0.353 38.757 38.460 -0.094 0.000 1.321 150 Y HN 0.301 nan 8.280 nan 0.000 0.456 151 V N 3.343 123.251 119.914 -0.010 0.000 2.649 151 V HA 0.624 4.753 4.120 0.016 0.000 0.292 151 V C -0.290 175.809 176.094 0.008 0.000 1.055 151 V CA -0.224 62.026 62.300 -0.083 0.000 1.023 151 V CB 1.193 32.994 31.823 -0.037 0.000 0.992 151 V HN 0.777 nan 8.190 nan 0.000 0.480 152 R N 2.913 123.378 120.500 -0.057 0.000 2.508 152 R HA 0.350 4.699 4.340 0.016 0.000 0.283 152 R C -0.797 175.493 176.300 -0.017 0.000 1.120 152 R CA -0.367 55.736 56.100 0.005 0.000 0.958 152 R CB 0.600 30.904 30.300 0.006 0.000 1.215 152 R HN 0.735 nan 8.270 nan 0.000 0.427 153 D N 3.948 124.352 120.400 0.006 0.000 2.686 153 D HA -0.192 4.457 4.640 0.016 0.000 0.235 153 D C 0.683 176.982 176.300 -0.001 0.000 1.160 153 D CA 2.170 56.172 54.000 0.003 0.000 0.645 153 D CB -1.022 39.779 40.800 0.002 0.000 1.039 153 D HN 1.111 nan 8.370 nan 0.000 0.423 154 G N -2.319 106.480 108.800 -0.002 0.000 2.179 154 G HA2 -0.252 3.718 3.960 0.016 0.000 0.260 154 G HA3 -0.252 3.718 3.960 0.016 0.000 0.260 154 G C 0.488 175.397 174.900 0.014 0.000 0.977 154 G CA 1.180 46.285 45.100 0.008 0.000 0.641 154 G HN 1.259 nan 8.290 nan 0.000 0.533 155 V N -2.747 117.149 119.914 -0.031 0.000 3.181 155 V HA 0.933 5.063 4.120 0.016 0.000 0.314 155 V C 0.017 175.966 176.094 -0.242 0.000 1.173 155 V CA -1.418 60.843 62.300 -0.065 0.000 1.052 155 V CB 2.019 33.835 31.823 -0.011 0.000 1.123 155 V HN 0.760 nan 8.190 nan 0.000 0.454 156 L N 1.964 122.936 121.223 -0.417 0.000 2.307 156 L HA 0.681 5.030 4.340 0.016 0.000 0.284 156 L C -0.219 176.497 176.870 -0.257 0.000 1.023 156 L CA -0.150 54.395 54.840 -0.491 0.000 0.810 156 L CB 1.180 42.667 42.059 -0.954 0.000 1.231 156 L HN 0.742 nan 8.230 nan 0.000 0.423 157 K N 3.497 123.620 120.400 -0.461 0.000 2.203 157 K HA 0.804 5.133 4.320 0.016 0.000 0.251 157 K C -0.462 175.878 176.600 -0.432 0.000 0.944 157 K CA -0.655 55.298 56.287 -0.556 0.000 0.829 157 K CB 1.988 33.832 32.500 -1.092 0.000 1.125 157 K HN 0.790 nan 8.250 nan 0.000 0.430 158 G N 1.923 110.631 108.800 -0.153 0.000 2.723 158 G HA2 0.420 4.389 3.960 0.016 0.000 0.295 158 G HA3 0.420 4.389 3.960 0.016 0.000 0.295 158 G C -1.347 173.570 174.900 0.027 0.000 1.464 158 G CA -0.453 44.662 45.100 0.025 0.000 1.012 158 G HN 0.330 nan 8.290 nan 0.000 0.522 159 D N 0.559 121.015 120.400 0.092 0.000 2.362 159 D HA 0.596 5.245 4.640 0.016 0.000 0.247 159 D C -0.792 175.537 176.300 0.048 0.000 1.050 159 D CA -0.318 53.741 54.000 0.098 0.000 0.839 159 D CB 2.715 43.618 40.800 0.171 0.000 1.283 159 D HN 0.354 nan 8.370 nan 0.000 0.477 160 V N 2.131 122.049 119.914 0.007 0.000 2.851 160 V HA 0.364 4.494 4.120 0.016 0.000 0.307 160 V C -1.343 174.664 176.094 -0.146 0.000 1.129 160 V CA -0.780 61.469 62.300 -0.085 0.000 0.932 160 V CB 2.027 33.733 31.823 -0.194 0.000 1.024 160 V HN 0.478 nan 8.190 nan 0.000 0.426 161 N N 7.258 125.892 118.700 -0.111 0.000 2.406 161 N HA 0.466 5.215 4.740 0.016 0.000 0.251 161 N C -0.458 174.953 175.510 -0.165 0.000 1.069 161 N CA -0.371 52.618 53.050 -0.101 0.000 0.947 161 N CB 0.651 39.111 38.487 -0.044 0.000 1.111 161 N HN 0.538 nan 8.380 nan 0.000 0.497 162 M N 1.786 121.256 119.600 -0.216 0.000 2.598 162 M HA 0.669 5.158 4.480 0.016 0.000 0.317 162 M C -0.400 175.981 176.300 0.135 0.000 1.201 162 M CA -0.837 54.353 55.300 -0.183 0.000 0.971 162 M CB 1.668 33.879 32.600 -0.647 0.000 1.657 162 M HN 0.457 nan 8.290 nan 0.000 0.470 163 A N 2.479 125.506 122.820 0.344 0.000 2.488 163 A HA 0.768 5.097 4.320 0.016 0.000 0.295 163 A C -1.572 176.243 177.584 0.385 0.000 1.045 163 A CA -0.651 51.585 52.037 0.333 0.000 0.703 163 A CB 1.364 20.480 19.000 0.193 0.000 1.271 163 A HN 0.793 nan 8.150 nan 0.000 0.400 164 L N 2.476 123.808 121.223 0.181 0.000 2.282 164 L HA 0.455 4.805 4.340 0.016 0.000 0.288 164 L C -0.289 176.609 176.870 0.047 0.000 1.033 164 L CA -0.887 53.917 54.840 -0.061 0.000 0.807 164 L CB 1.557 43.452 42.059 -0.274 0.000 1.209 164 L HN 0.754 nan 8.230 nan 0.000 0.423 165 L N 4.866 126.069 121.223 -0.034 0.000 2.380 165 L HA 0.359 4.709 4.340 0.016 0.000 0.273 165 L C -0.547 176.209 176.870 -0.191 0.000 1.138 165 L CA 0.468 55.141 54.840 -0.278 0.000 0.832 165 L CB 0.535 42.498 42.059 -0.160 0.000 1.124 165 L HN 0.394 nan 8.230 nan 0.000 0.454 166 L N 4.803 125.897 121.223 -0.216 0.000 2.352 166 L HA 0.356 4.706 4.340 0.016 0.000 0.269 166 L C 1.247 178.049 176.870 -0.114 0.000 1.034 166 L CA -0.618 54.138 54.840 -0.139 0.000 0.806 166 L CB 1.353 43.342 42.059 -0.117 0.000 1.244 166 L HN 0.711 nan 8.230 nan 0.000 0.447 167 Q N 1.521 121.267 119.800 -0.091 0.000 2.096 167 Q HA -0.137 4.212 4.340 0.016 0.000 0.204 167 Q C 1.764 177.731 176.000 -0.055 0.000 0.982 167 Q CA 1.730 57.495 55.803 -0.064 0.000 0.850 167 Q CB -0.122 28.582 28.738 -0.057 0.000 0.901 167 Q HN 0.981 nan 8.270 nan 0.000 0.422 168 G N -0.353 108.412 108.800 -0.059 0.000 2.848 168 G HA2 0.317 4.287 3.960 0.016 0.000 0.208 168 G HA3 0.317 4.287 3.960 0.016 0.000 0.208 168 G C 0.365 175.240 174.900 -0.041 0.000 1.152 168 G CA 0.320 45.394 45.100 -0.044 0.000 0.789 168 G HN 0.508 nan 8.290 nan 0.000 0.531 169 G N -1.913 106.850 108.800 -0.062 0.000 2.663 169 G HA2 0.511 4.481 3.960 0.016 0.000 0.686 169 G HA3 0.511 4.481 3.960 0.016 0.000 0.686 169 G C 0.327 175.182 174.900 -0.076 0.000 1.246 169 G CA -0.043 45.019 45.100 -0.065 0.000 0.795 169 G HN 2.188 nan 8.290 nan 0.000 0.627 170 G N -0.220 108.526 108.800 -0.090 0.000 2.707 170 G HA2 0.402 4.372 3.960 0.016 0.000 0.686 170 G HA3 0.402 4.372 3.960 0.016 0.000 0.686 170 G C -0.574 174.211 174.900 -0.192 0.000 1.315 170 G CA 0.553 45.638 45.100 -0.025 0.000 0.832 170 G HN 2.021 nan 8.290 nan 0.000 0.573 171 H N -1.428 117.691 119.070 0.082 0.000 2.731 171 H HA 0.689 5.255 4.556 0.016 0.000 0.368 171 H C -0.883 174.564 175.328 0.198 0.000 1.168 171 H CA -0.430 55.689 56.048 0.118 0.000 1.181 171 H CB 1.830 31.653 29.762 0.101 0.000 1.743 171 H HN 0.735 nan 8.280 nan 0.000 0.547 172 Y N 1.799 122.202 120.300 0.172 0.000 2.363 172 Y HA 0.380 4.939 4.550 0.015 0.000 0.325 172 Y C -0.879 175.160 175.900 0.232 0.000 0.984 172 Y CA -1.024 57.174 58.100 0.163 0.000 1.248 172 Y CB 0.520 39.041 38.460 0.102 0.000 1.116 172 Y HN 0.488 nan 8.280 nan 0.000 0.470 173 R N 4.006 124.539 120.500 0.054 0.000 2.490 173 R HA 0.522 4.872 4.340 0.016 0.000 0.278 173 R C -1.040 175.173 176.300 -0.145 0.000 1.069 173 R CA -0.311 55.786 56.100 -0.006 0.000 1.080 173 R CB 1.296 31.617 30.300 0.035 0.000 1.030 173 R HN 0.773 nan 8.270 nan 0.000 0.491 174 C N 2.059 121.305 119.300 -0.090 0.000 2.686 174 C HA 0.357 4.827 4.460 0.016 0.000 0.318 174 C C -1.473 173.480 174.990 -0.061 0.000 1.160 174 C CA -0.687 58.194 59.018 -0.227 0.000 1.396 174 C CB 1.483 28.977 27.740 -0.410 0.000 1.924 174 C HN 0.696 nan 8.230 nan 0.000 0.471 175 D N 4.050 124.427 120.400 -0.039 0.000 2.303 175 D HA 0.477 5.127 4.640 0.016 0.000 0.236 175 D C -0.710 175.690 176.300 0.165 0.000 1.068 175 D CA 0.071 54.093 54.000 0.038 0.000 0.830 175 D CB 0.912 41.711 40.800 -0.002 0.000 1.109 175 D HN 0.336 nan 8.370 nan 0.000 0.496 176 F N 1.760 121.605 119.950 -0.175 0.000 2.404 176 F HA 0.425 4.961 4.527 0.016 0.000 0.339 176 F C 0.949 176.662 175.800 -0.144 0.000 1.105 176 F CA -0.610 57.276 58.000 -0.191 0.000 1.087 176 F CB 1.080 39.934 39.000 -0.243 0.000 1.143 176 F HN -0.057 nan 8.300 nan 0.000 0.491 177 R N 2.178 122.664 120.500 -0.023 0.000 2.468 177 R HA 0.469 4.818 4.340 0.016 0.000 0.302 177 R C -1.104 175.110 176.300 -0.144 0.000 1.041 177 R CA -0.507 55.563 56.100 -0.051 0.000 0.899 177 R CB 1.942 32.215 30.300 -0.044 0.000 1.167 177 R HN 0.566 nan 8.270 nan 0.000 0.483 178 T N 1.095 115.531 114.554 -0.197 0.000 2.885 178 T HA 0.425 4.785 4.350 0.016 0.000 0.285 178 T C -0.170 174.266 174.700 -0.439 0.000 1.019 178 T CA -0.470 61.401 62.100 -0.381 0.000 1.010 178 T CB 2.112 70.600 68.868 -0.633 0.000 1.022 178 T HN 0.259 nan 8.240 nan 0.000 0.466 179 T N 2.790 117.099 114.554 -0.409 0.000 2.809 179 T HA 0.487 4.846 4.350 0.016 0.000 0.284 179 T C -1.259 173.303 174.700 -0.229 0.000 0.992 179 T CA -0.498 61.436 62.100 -0.276 0.000 0.957 179 T CB 0.295 69.090 68.868 -0.121 0.000 0.942 179 T HN 0.409 nan 8.240 nan 0.000 0.439 180 Y N 2.192 122.554 120.300 0.102 0.000 2.331 180 Y HA 0.511 5.070 4.550 0.015 0.000 0.338 180 Y C 0.676 176.732 175.900 0.261 0.000 0.992 180 Y CA -0.969 57.316 58.100 0.307 0.000 1.121 180 Y CB 1.218 39.865 38.460 0.311 0.000 1.184 180 Y HN 0.333 nan 8.280 nan 0.000 0.469 181 K N 2.667 123.372 120.400 0.509 0.000 2.559 181 K HA 0.687 5.017 4.320 0.016 0.000 0.249 181 K C -0.669 176.127 176.600 0.327 0.000 0.958 181 K CA -0.729 55.771 56.287 0.355 0.000 0.901 181 K CB 1.753 34.366 32.500 0.188 0.000 1.124 181 K HN 0.743 nan 8.250 nan 0.000 0.437 182 A N 2.531 125.484 122.820 0.221 0.000 2.445 182 A HA 0.085 4.415 4.320 0.016 0.000 0.242 182 A C 0.506 178.073 177.584 -0.027 0.000 1.075 182 A CA -0.061 51.940 52.037 -0.060 0.000 0.777 182 A CB 0.258 18.973 19.000 -0.476 0.000 1.013 182 A HN 0.799 nan 8.150 nan 0.000 0.493 183 K N 0.372 120.736 120.400 -0.059 0.000 2.487 183 K HA 0.017 4.347 4.320 0.016 0.000 0.192 183 K C 0.319 176.881 176.600 -0.064 0.000 1.027 183 K CA 0.910 57.167 56.287 -0.049 0.000 1.054 183 K CB -0.126 32.340 32.500 -0.056 0.000 0.824 183 K HN 0.769 nan 8.250 nan 0.000 0.510 184 K N -1.553 118.789 120.400 -0.098 0.000 2.522 184 K HA 0.292 4.622 4.320 0.016 0.000 0.275 184 K C -0.805 175.729 176.600 -0.110 0.000 1.006 184 K CA -0.957 55.276 56.287 -0.088 0.000 0.890 184 K CB 1.481 33.928 32.500 -0.088 0.000 1.475 184 K HN -0.313 nan 8.250 nan 0.000 0.441 185 V N 2.089 121.954 119.914 -0.081 0.000 2.485 185 V HA 0.181 4.311 4.120 0.016 0.000 0.287 185 V C 0.237 176.262 176.094 -0.115 0.000 1.022 185 V CA -0.138 62.115 62.300 -0.078 0.000 1.067 185 V CB 0.298 32.092 31.823 -0.048 0.000 0.967 185 V HN 0.576 nan 8.190 nan 0.000 0.479 186 V N 2.659 122.485 119.914 -0.147 0.000 3.102 186 V HA 0.600 4.730 4.120 0.016 0.000 0.312 186 V C -0.430 175.599 176.094 -0.109 0.000 1.135 186 V CA -1.180 61.008 62.300 -0.185 0.000 1.022 186 V CB 1.941 33.534 31.823 -0.383 0.000 1.056 186 V HN 0.739 nan 8.190 nan 0.000 0.436 187 Q N 1.610 121.352 119.800 -0.097 0.000 2.332 187 Q HA 0.485 4.835 4.340 0.016 0.000 0.263 187 Q C -0.937 175.058 176.000 -0.008 0.000 0.979 187 Q CA -0.094 55.680 55.803 -0.049 0.000 0.885 187 Q CB 1.268 29.974 28.738 -0.055 0.000 1.218 187 Q HN 0.622 nan 8.270 nan 0.000 0.405 188 L N 4.913 126.148 121.223 0.019 0.000 2.312 188 L HA 0.471 4.820 4.340 0.016 0.000 0.281 188 L C -1.863 175.010 176.870 0.004 0.000 1.070 188 L CA -2.017 52.848 54.840 0.041 0.000 0.805 188 L CB 0.689 42.764 42.059 0.027 0.000 1.174 188 L HN 0.448 nan 8.230 nan 0.000 0.434 189 P HA 0.248 nan 4.420 nan 0.000 0.279 189 P C -1.216 176.117 177.300 0.054 0.000 1.252 189 P CA -0.620 62.478 63.100 -0.003 0.000 0.811 189 P CB 1.338 33.024 31.700 -0.024 0.000 1.035 190 D N -0.241 120.203 120.400 0.074 0.000 2.411 190 D HA 0.103 4.752 4.640 0.016 0.000 0.251 190 D C -0.087 176.332 176.300 0.200 0.000 1.201 190 D CA -0.051 54.020 54.000 0.118 0.000 0.996 190 D CB -0.002 40.858 40.800 0.100 0.000 1.101 190 D HN 0.331 nan 8.370 nan 0.000 0.504 191 Y N 1.818 122.141 120.300 0.038 0.000 2.810 191 Y HA -0.022 4.538 4.550 0.017 0.000 0.332 191 Y C 0.847 176.681 175.900 -0.111 0.000 1.243 191 Y CA 0.975 59.039 58.100 -0.059 0.000 1.537 191 Y CB 0.005 38.403 38.460 -0.105 0.000 1.265 191 Y HN 0.362 nan 8.280 nan 0.000 0.572 192 H N 3.250 121.944 119.070 -0.626 0.000 2.984 192 H HA 0.482 5.048 4.556 0.016 0.000 0.277 192 H C -1.968 172.691 175.328 -1.115 0.000 1.502 192 H CA -1.266 54.386 56.048 -0.661 0.000 1.195 192 H CB 0.781 30.409 29.762 -0.224 0.000 1.866 192 H HN 0.490 nan 8.280 nan 0.000 0.594 193 F N -0.558 119.207 119.950 -0.309 0.000 2.588 193 F HA 0.581 5.118 4.527 0.016 0.000 0.314 193 F C -0.503 175.008 175.800 -0.482 0.000 1.069 193 F CA -1.061 56.642 58.000 -0.496 0.000 0.931 193 F CB 2.558 41.147 39.000 -0.685 0.000 1.260 193 F HN 0.275 nan 8.300 nan 0.000 0.465 194 V N 1.679 121.486 119.914 -0.178 0.000 2.447 194 V HA 0.306 4.436 4.120 0.016 0.000 0.292 194 V C -1.089 174.863 176.094 -0.237 0.000 1.021 194 V CA -0.836 61.309 62.300 -0.258 0.000 0.850 194 V CB 1.540 33.178 31.823 -0.309 0.000 1.005 194 V HN 0.606 nan 8.190 nan 0.000 0.426 195 D N 3.307 123.606 120.400 -0.168 0.000 2.302 195 D HA 0.424 5.074 4.640 0.016 0.000 0.248 195 D C -0.250 175.855 176.300 -0.325 0.000 1.094 195 D CA 0.100 54.035 54.000 -0.108 0.000 0.897 195 D CB 0.766 41.547 40.800 -0.032 0.000 1.200 195 D HN 0.511 nan 8.370 nan 0.000 0.429 196 H N 0.898 119.920 119.070 -0.080 0.000 2.637 196 H HA 0.533 5.098 4.556 0.016 0.000 0.363 196 H C -0.600 174.697 175.328 -0.051 0.000 1.131 196 H CA -0.779 55.215 56.048 -0.090 0.000 1.183 196 H CB 2.602 32.301 29.762 -0.106 0.000 1.637 196 H HN 0.268 nan 8.280 nan 0.000 0.531 197 L N 3.882 125.170 121.223 0.107 0.000 2.476 197 L HA 0.582 4.932 4.340 0.016 0.000 0.269 197 L C -1.175 175.790 176.870 0.158 0.000 0.965 197 L CA -0.688 54.232 54.840 0.135 0.000 0.845 197 L CB 1.654 43.806 42.059 0.154 0.000 1.259 197 L HN 0.732 nan 8.230 nan 0.000 0.403 198 M N 2.250 121.959 119.600 0.182 0.000 2.704 198 M HA 0.780 5.270 4.480 0.016 0.000 0.284 198 M C -1.367 175.094 176.300 0.267 0.000 1.275 198 M CA -0.508 54.913 55.300 0.201 0.000 0.811 198 M CB 2.334 35.029 32.600 0.158 0.000 1.741 198 M HN 0.715 nan 8.290 nan 0.000 0.458 199 E N 0.803 121.177 120.200 0.290 0.000 2.401 199 E HA 0.371 4.730 4.350 0.016 0.000 0.283 199 E C -2.084 174.670 176.600 0.258 0.000 1.053 199 E CA -0.667 55.897 56.400 0.273 0.000 0.842 199 E CB 2.104 31.951 29.700 0.245 0.000 1.222 199 E HN 0.875 nan 8.360 nan 0.000 0.429 200 I N 4.181 124.894 120.570 0.239 0.000 2.322 200 I HA 0.087 4.266 4.170 0.016 0.000 0.292 200 I C 1.547 177.755 176.117 0.152 0.000 1.060 200 I CA 0.095 61.521 61.300 0.211 0.000 1.309 200 I CB 1.048 39.196 38.000 0.247 0.000 1.415 200 I HN 0.702 nan 8.210 nan 0.000 0.492 201 T N 0.773 115.392 114.554 0.108 0.000 3.067 201 T HA 0.031 4.391 4.350 0.016 0.000 0.261 201 T C 0.666 175.357 174.700 -0.015 0.000 1.110 201 T CA 0.031 62.157 62.100 0.042 0.000 1.113 201 T CB 0.205 69.086 68.868 0.022 0.000 0.917 201 T HN 0.494 nan 8.240 nan 0.000 0.499 202 S N 0.437 116.123 115.700 -0.023 0.000 2.558 202 S HA 0.529 5.009 4.470 0.016 0.000 0.277 202 S C -1.963 172.558 174.600 -0.133 0.000 1.143 202 S CA -0.847 57.277 58.200 -0.127 0.000 0.865 202 S CB 1.177 64.303 63.200 -0.123 0.000 1.102 202 S HN 0.935 nan 8.310 nan 0.000 0.454 203 H N 0.162 119.068 119.070 -0.273 0.000 3.060 203 H HA 0.629 5.195 4.556 0.015 0.000 0.330 203 H C -1.398 173.674 175.328 -0.426 0.000 1.305 203 H CA -0.782 55.003 56.048 -0.437 0.000 1.209 203 H CB 0.196 29.512 29.762 -0.744 0.000 1.913 203 H HN 0.519 nan 8.280 nan 0.000 0.534 204 D N 0.603 120.853 120.400 -0.250 0.000 2.466 204 D HA 0.146 4.795 4.640 0.016 0.000 0.262 204 D C 1.236 177.458 176.300 -0.130 0.000 1.177 204 D CA -0.846 53.034 54.000 -0.201 0.000 1.035 204 D CB 1.048 41.764 40.800 -0.141 0.000 1.105 204 D HN 0.694 nan 8.370 nan 0.000 0.551 205 K N -0.791 119.553 120.400 -0.092 0.000 2.032 205 K HA -0.203 4.127 4.320 0.016 0.000 0.218 205 K C 0.404 177.015 176.600 0.018 0.000 1.054 205 K CA 1.934 58.203 56.287 -0.031 0.000 0.941 205 K CB -0.128 32.357 32.500 -0.024 0.000 0.720 205 K HN 0.418 nan 8.250 nan 0.000 0.449 206 D N -0.965 119.445 120.400 0.017 0.000 2.342 206 D HA 0.012 4.662 4.640 0.016 0.000 0.221 206 D C -0.561 175.840 176.300 0.169 0.000 1.101 206 D CA 0.018 54.072 54.000 0.090 0.000 0.837 206 D CB 0.229 41.044 40.800 0.024 0.000 0.938 206 D HN 0.245 nan 8.370 nan 0.000 0.508 207 Y N 0.167 120.381 120.300 -0.144 0.000 3.689 207 Y HA -0.261 4.298 4.550 0.015 0.000 0.221 207 Y C 1.291 177.038 175.900 -0.254 0.000 1.247 207 Y CA -0.073 57.850 58.100 -0.294 0.000 1.671 207 Y CB -2.618 35.597 38.460 -0.407 0.000 1.521 207 Y HN 0.129 nan 8.280 nan 0.000 0.632 208 N N 0.257 118.924 118.700 -0.055 0.000 2.416 208 N HA -0.022 4.728 4.740 0.016 0.000 0.177 208 N C 0.304 175.777 175.510 -0.062 0.000 1.036 208 N CA 0.937 53.975 53.050 -0.020 0.000 0.901 208 N CB 0.253 38.736 38.487 -0.006 0.000 0.976 208 N HN 0.239 nan 8.380 nan 0.000 0.444 209 K N 1.024 121.343 120.400 -0.135 0.000 2.463 209 K HA 0.459 4.789 4.320 0.016 0.000 0.255 209 K C -1.058 175.401 176.600 -0.235 0.000 0.942 209 K CA -0.491 55.709 56.287 -0.145 0.000 0.814 209 K CB 2.873 35.306 32.500 -0.111 0.000 1.122 209 K HN -0.312 nan 8.250 nan 0.000 0.425 210 V N 2.914 122.676 119.914 -0.252 0.000 2.808 210 V HA 0.404 4.533 4.120 0.016 0.000 0.308 210 V C -0.690 175.316 176.094 -0.148 0.000 1.099 210 V CA -1.037 61.095 62.300 -0.281 0.000 0.920 210 V CB 2.449 33.902 31.823 -0.616 0.000 1.014 210 V HN 0.558 nan 8.190 nan 0.000 0.425 211 K N 4.844 125.197 120.400 -0.079 0.000 2.244 211 K HA 0.801 5.131 4.320 0.016 0.000 0.260 211 K C -1.365 175.260 176.600 0.042 0.000 0.951 211 K CA -0.557 55.715 56.287 -0.025 0.000 0.826 211 K CB 2.184 34.669 32.500 -0.024 0.000 1.108 211 K HN 0.461 nan 8.250 nan 0.000 0.433 212 L N 2.431 123.696 121.223 0.070 0.000 2.333 212 L HA 0.572 4.922 4.340 0.016 0.000 0.269 212 L C -1.064 175.917 176.870 0.184 0.000 1.010 212 L CA -1.297 53.629 54.840 0.143 0.000 0.818 212 L CB 1.190 43.339 42.059 0.150 0.000 1.306 212 L HN 0.574 nan 8.230 nan 0.000 0.430 213 Y N 1.200 121.544 120.300 0.074 0.000 2.470 213 Y HA 0.505 5.064 4.550 0.015 0.000 0.341 213 Y C -1.147 174.808 175.900 0.092 0.000 1.021 213 Y CA -0.531 57.603 58.100 0.055 0.000 1.025 213 Y CB 1.875 40.363 38.460 0.046 0.000 1.266 213 Y HN 0.616 nan 8.280 nan 0.000 0.448 214 E N 4.888 124.700 120.200 -0.646 0.000 2.314 214 E HA 0.258 4.617 4.350 0.016 0.000 0.272 214 E C -2.071 174.227 176.600 -0.504 0.000 0.884 214 E CA -0.801 55.360 56.400 -0.398 0.000 0.753 214 E CB 1.739 31.375 29.700 -0.106 0.000 1.213 214 E HN 0.929 nan 8.360 nan 0.000 0.432 215 H N 1.817 120.694 119.070 -0.321 0.000 2.589 215 H HA 0.743 5.308 4.556 0.016 0.000 0.351 215 H C -1.818 173.472 175.328 -0.064 0.000 1.074 215 H CA -0.640 55.306 56.048 -0.170 0.000 1.203 215 H CB 1.679 31.422 29.762 -0.033 0.000 1.558 215 H HN 0.532 nan 8.280 nan 0.000 0.522 216 A N 5.051 127.819 122.820 -0.086 0.000 2.486 216 A HA 0.498 4.828 4.320 0.016 0.000 0.300 216 A C -1.537 175.898 177.584 -0.249 0.000 1.048 216 A CA -0.846 51.025 52.037 -0.278 0.000 0.696 216 A CB 2.036 20.882 19.000 -0.256 0.000 1.278 216 A HN 0.678 nan 8.150 nan 0.000 0.405 217 K N 1.619 121.835 120.400 -0.307 0.000 2.513 217 K HA 0.690 5.020 4.320 0.016 0.000 0.251 217 K C -0.651 175.831 176.600 -0.197 0.000 0.939 217 K CA -0.405 55.764 56.287 -0.196 0.000 0.793 217 K CB 2.026 34.443 32.500 -0.138 0.000 1.241 217 K HN 1.138 nan 8.250 nan 0.000 0.431 218 A N 2.802 125.430 122.820 -0.321 0.000 2.302 218 A HA 0.636 4.965 4.320 0.016 0.000 0.285 218 A C -0.865 176.670 177.584 -0.081 0.000 1.105 218 A CA -0.055 51.750 52.037 -0.387 0.000 0.816 218 A CB 0.091 18.438 19.000 -1.088 0.000 1.067 218 A HN 1.004 nan 8.150 nan 0.000 0.489 219 H N -2.459 116.615 119.070 0.007 0.000 2.932 219 H HA 0.566 5.131 4.556 0.016 0.000 0.307 219 H C -0.145 175.352 175.328 0.281 0.000 1.391 219 H CA -0.119 55.982 56.048 0.088 0.000 1.130 219 H CB 0.735 30.522 29.762 0.041 0.000 1.836 219 H HN 0.438 nan 8.280 nan 0.000 0.522 220 S N -0.159 115.785 115.700 0.408 0.000 2.582 220 S HA 0.541 5.020 4.470 0.016 0.000 0.234 220 S C 1.031 175.947 174.600 0.527 0.000 0.961 220 S CA 0.062 58.527 58.200 0.442 0.000 0.953 220 S CB -0.749 62.608 63.200 0.262 0.000 0.800 220 S HN 1.587 nan 8.310 nan 0.000 0.471 221 G N 1.190 110.313 108.800 0.538 0.000 2.796 221 G HA2 -0.094 3.876 3.960 0.016 0.000 0.571 221 G HA3 -0.094 3.876 3.960 0.016 0.000 0.571 221 G C -0.674 174.244 174.900 0.029 0.000 1.370 221 G CA -0.533 44.598 45.100 0.051 0.000 0.856 221 G HN 0.795 nan 8.290 nan 0.000 0.538 222 L N 1.574 122.755 121.223 -0.070 0.000 2.490 222 L HA 0.528 4.877 4.340 0.016 0.000 0.274 222 L C -1.093 175.776 176.870 -0.002 0.000 1.201 222 L CA -0.567 54.242 54.840 -0.052 0.000 0.869 222 L CB -0.076 41.942 42.059 -0.068 0.000 1.123 222 L HN 0.584 nan 8.230 nan 0.000 0.484 223 P HA 0.189 nan 4.420 nan 0.000 0.272 223 P C -0.030 177.276 177.300 0.009 0.000 1.230 223 P CA -0.412 62.697 63.100 0.015 0.000 0.788 223 P CB 0.479 32.185 31.700 0.009 0.000 0.949 224 R N 1.674 122.183 120.500 0.015 0.000 2.092 224 R HA 0.008 4.358 4.340 0.016 0.000 0.231 224 R C 0.164 176.466 176.300 0.003 0.000 1.119 224 R CA 0.913 57.019 56.100 0.010 0.000 0.970 224 R CB -0.586 29.722 30.300 0.013 0.000 0.864 224 R HN 0.323 nan 8.270 nan 0.000 0.440 225 L N 1.856 123.081 121.223 0.004 0.000 2.326 225 L HA 0.425 4.774 4.340 0.016 0.000 0.278 225 L C 0.577 177.445 176.870 -0.003 0.000 1.092 225 L CA -0.798 54.042 54.840 0.001 0.000 0.810 225 L CB 1.444 43.505 42.059 0.003 0.000 1.153 225 L HN 0.240 nan 8.230 nan 0.000 0.439 226 A N 0.000 122.817 122.820 -0.005 0.000 2.254 226 A HA 0.000 4.330 4.320 0.016 0.000 0.244 226 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 226 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 226 A HN 0.000 nan 8.150 nan 0.000 0.486