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 1jsd_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKICIGYQST NSTETVDTLT ETNVPVTHAK ELLHTSHNGM LcATNLGHPL DATA SEQUENCE ILDTcTIEGL IYGNPScDLL LGGREWSYIV ERPSAVNGMc YPGNVENLEE DATA SEQUENCE LRSLFSSASS YQRIQIFPDT IWNVSYSGTS SAcSDSFYRS MRWLTQKNNA DATA SEQUENCE YPIQDAQYTN NRGKSILFMW GINHPPTDTV QTNLYTRTDT TTSVTTEDIN DATA SEQUENCE RTFKPVIGPR PLVNGLHGRI DYYWSVLKPG QTLRVRSNGN LIAPWYGHIL DATA SEQUENCE SGESHGRILK TDLNSGNcVV QcQTERGGLN TTLPFHNVSK YAFGNcPKYV DATA SEQUENCE GVKSLKLAVG LRNVPAR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.299 176.300 -0.001 0.000 2.045 1 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 1 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 2 K N -0.285 120.114 120.400 -0.001 0.000 2.575 2 K HA 0.811 5.131 4.320 -0.000 0.000 0.279 2 K C -1.572 175.027 176.600 -0.001 0.000 0.969 2 K CA -0.975 55.311 56.287 -0.001 0.000 0.868 2 K CB 2.371 34.870 32.500 -0.002 0.000 1.457 2 K HN 0.412 nan 8.250 nan 0.000 0.426 3 I N 1.469 122.039 120.570 -0.000 0.000 2.582 3 I HA 0.518 4.688 4.170 -0.000 0.000 0.292 3 I C -1.480 174.637 176.117 0.001 0.000 1.066 3 I CA -0.542 60.758 61.300 0.000 0.000 1.053 3 I CB 1.536 39.537 38.000 0.002 0.000 1.241 3 I HN 0.904 nan 8.210 nan 0.000 0.421 4 C N 6.556 125.855 119.300 -0.001 0.000 2.614 4 C HA 0.655 5.115 4.460 -0.000 0.000 0.320 4 C C -0.385 174.607 174.990 0.004 0.000 1.200 4 C CA -0.672 58.346 59.018 0.000 0.000 1.700 4 C CB 1.336 29.071 27.740 -0.009 0.000 2.275 4 C HN 0.509 nan 8.230 nan 0.000 0.492 5 I N 1.881 122.460 120.570 0.015 0.000 2.412 5 I HA 0.756 4.925 4.170 -0.000 0.000 0.296 5 I C 0.715 176.852 176.117 0.034 0.000 0.987 5 I CA 0.698 62.016 61.300 0.030 0.000 1.180 5 I CB 1.335 39.362 38.000 0.045 0.000 1.340 5 I HN 0.934 nan 8.210 nan 0.000 0.455 6 G N 4.223 113.044 108.800 0.034 0.000 2.788 6 G HA2 0.713 4.673 3.960 -0.000 0.000 0.293 6 G HA3 0.713 4.673 3.960 -0.000 0.000 0.293 6 G C -1.924 173.023 174.900 0.077 0.000 1.392 6 G CA -0.515 44.575 45.100 -0.017 0.000 0.810 6 G HN 0.473 nan 8.290 nan 0.000 0.508 7 Y N -2.047 118.259 120.300 0.011 0.000 2.588 7 Y HA 0.748 5.298 4.550 -0.000 0.000 0.343 7 Y C -0.144 175.767 175.900 0.018 0.000 1.065 7 Y CA -1.406 56.703 58.100 0.015 0.000 1.038 7 Y CB 1.363 39.833 38.460 0.016 0.000 1.297 7 Y HN 0.642 nan 8.280 nan 0.000 0.467 8 Q N 1.682 121.593 119.800 0.184 0.000 2.352 8 Q HA 0.443 4.783 4.340 -0.000 0.000 0.260 8 Q C -0.811 175.268 176.000 0.132 0.000 0.976 8 Q CA -0.094 55.775 55.803 0.110 0.000 0.881 8 Q CB 0.978 29.791 28.738 0.125 0.000 1.235 8 Q HN 0.804 nan 8.270 nan 0.000 0.419 9 S N 1.960 117.689 115.700 0.049 0.000 2.526 9 S HA 0.741 5.211 4.470 -0.000 0.000 0.293 9 S C -0.985 173.623 174.600 0.013 0.000 1.092 9 S CA -0.127 58.098 58.200 0.041 0.000 0.980 9 S CB 1.698 64.900 63.200 0.003 0.000 1.048 9 S HN 0.805 nan 8.310 nan 0.000 0.483 10 T N 1.142 115.692 114.554 -0.006 0.000 2.778 10 T HA 0.502 4.852 4.350 -0.000 0.000 0.293 10 T C -0.318 174.361 174.700 -0.035 0.000 1.144 10 T CA -0.804 61.278 62.100 -0.029 0.000 1.010 10 T CB 0.904 69.728 68.868 -0.073 0.000 1.325 10 T HN 0.404 nan 8.240 nan 0.000 0.515 11 N N 0.941 119.618 118.700 -0.037 0.000 2.313 11 N HA 0.172 4.912 4.740 -0.000 0.000 0.207 11 N C 0.443 175.927 175.510 -0.043 0.000 1.141 11 N CA 0.027 53.058 53.050 -0.032 0.000 0.830 11 N CB 0.160 38.634 38.487 -0.023 0.000 1.008 11 N HN 0.672 nan 8.380 nan 0.000 0.481 12 S N 0.300 115.959 115.700 -0.068 0.000 2.558 12 S HA 0.029 4.499 4.470 -0.000 0.000 0.288 12 S C 1.353 175.922 174.600 -0.051 0.000 1.318 12 S CA 0.074 58.226 58.200 -0.080 0.000 1.056 12 S CB 0.477 63.592 63.200 -0.142 0.000 0.853 12 S HN 0.445 nan 8.310 nan 0.000 0.505 13 T N 1.024 115.554 114.554 -0.040 0.000 3.092 13 T HA 0.287 4.637 4.350 -0.000 0.000 0.258 13 T C 0.060 174.745 174.700 -0.024 0.000 1.031 13 T CA -0.512 61.572 62.100 -0.026 0.000 0.925 13 T CB -0.030 68.826 68.868 -0.020 0.000 1.036 13 T HN 0.563 nan 8.240 nan 0.000 0.544 14 E N 3.285 123.467 120.200 -0.030 0.000 2.392 14 E HA 0.332 4.682 4.350 -0.000 0.000 0.264 14 E C 0.319 176.910 176.600 -0.015 0.000 1.024 14 E CA 0.369 56.756 56.400 -0.021 0.000 0.903 14 E CB 1.088 30.774 29.700 -0.023 0.000 0.963 14 E HN 0.662 nan 8.360 nan 0.000 0.432 15 T N -1.872 112.677 114.554 -0.009 0.000 2.900 15 T HA 0.683 5.033 4.350 -0.000 0.000 0.303 15 T C -0.171 174.527 174.700 -0.004 0.000 1.142 15 T CA -0.871 61.225 62.100 -0.007 0.000 1.007 15 T CB 1.382 70.245 68.868 -0.008 0.000 1.156 15 T HN 0.285 nan 8.240 nan 0.000 0.490 16 V N -1.460 118.452 119.914 -0.003 0.000 3.160 16 V HA 0.868 4.988 4.120 -0.000 0.000 0.310 16 V C -1.639 174.450 176.094 -0.007 0.000 1.181 16 V CA -1.062 61.236 62.300 -0.003 0.000 1.047 16 V CB 2.129 33.954 31.823 0.003 0.000 1.068 16 V HN 0.963 nan 8.190 nan 0.000 0.441 17 D N 1.126 121.519 120.400 -0.010 0.000 2.269 17 D HA 0.801 5.441 4.640 -0.000 0.000 0.244 17 D C 0.053 176.346 176.300 -0.013 0.000 0.992 17 D CA 0.100 54.092 54.000 -0.014 0.000 0.894 17 D CB 2.177 42.965 40.800 -0.019 0.000 1.248 17 D HN 1.133 nan 8.370 nan 0.000 0.468 18 T N -2.296 112.250 114.554 -0.014 0.000 2.742 18 T HA 0.317 4.667 4.350 -0.000 0.000 0.282 18 T C 0.555 175.246 174.700 -0.015 0.000 1.025 18 T CA -0.652 61.440 62.100 -0.013 0.000 1.020 18 T CB 0.773 69.634 68.868 -0.012 0.000 1.317 18 T HN 0.073 nan 8.240 nan 0.000 0.538 19 L N 1.067 122.281 121.223 -0.014 0.000 2.240 19 L HA 0.191 4.531 4.340 -0.000 0.000 0.211 19 L C 2.415 179.277 176.870 -0.013 0.000 1.106 19 L CA 2.237 57.068 54.840 -0.015 0.000 0.793 19 L CB -0.581 41.470 42.059 -0.014 0.000 0.927 19 L HN 1.050 nan 8.230 nan 0.000 0.446 20 T N -4.072 110.475 114.554 -0.012 0.000 3.105 20 T HA 0.227 4.577 4.350 -0.000 0.000 0.253 20 T C 0.436 175.130 174.700 -0.011 0.000 1.047 20 T CA -0.282 61.811 62.100 -0.011 0.000 0.944 20 T CB 0.041 68.903 68.868 -0.010 0.000 1.016 20 T HN 0.312 nan 8.240 nan 0.000 0.544 21 E N 0.540 120.733 120.200 -0.011 0.000 2.431 21 E HA 0.370 4.720 4.350 -0.000 0.000 0.287 21 E C -1.437 175.157 176.600 -0.011 0.000 1.032 21 E CA -0.563 55.831 56.400 -0.011 0.000 0.839 21 E CB 1.662 31.356 29.700 -0.010 0.000 1.218 21 E HN 0.263 nan 8.360 nan 0.000 0.424 22 T N 1.476 116.024 114.554 -0.011 0.000 2.912 22 T HA 0.444 4.794 4.350 -0.000 0.000 0.288 22 T C -0.063 174.631 174.700 -0.010 0.000 1.030 22 T CA -0.287 61.806 62.100 -0.012 0.000 1.020 22 T CB 1.012 69.872 68.868 -0.014 0.000 1.056 22 T HN 0.581 nan 8.240 nan 0.000 0.480 23 N N 0.324 119.018 118.700 -0.011 0.000 2.740 23 N HA -0.115 4.625 4.740 -0.000 0.000 0.248 23 N C -0.414 175.092 175.510 -0.007 0.000 1.062 23 N CA 0.496 53.541 53.050 -0.009 0.000 0.704 23 N CB -1.655 36.827 38.487 -0.009 0.000 0.968 23 N HN 0.625 nan 8.380 nan 0.000 0.547 24 V N 1.182 121.091 119.914 -0.007 0.000 2.470 24 V HA 0.173 4.293 4.120 -0.000 0.000 0.276 24 V C -1.685 174.406 176.094 -0.004 0.000 1.040 24 V CA -0.858 61.439 62.300 -0.005 0.000 1.008 24 V CB 0.967 32.786 31.823 -0.007 0.000 0.990 24 V HN 0.042 nan 8.190 nan 0.000 0.477 25 P HA 0.296 nan 4.420 nan 0.000 0.276 25 P C -0.747 176.553 177.300 -0.001 0.000 1.230 25 P CA 0.057 63.155 63.100 -0.003 0.000 0.776 25 P CB 0.935 32.636 31.700 0.000 0.000 0.888 26 V N -0.256 119.654 119.914 -0.007 0.000 3.040 26 V HA 0.539 4.659 4.120 -0.000 0.000 0.312 26 V C 1.251 177.325 176.094 -0.034 0.000 1.115 26 V CA -0.347 61.952 62.300 -0.001 0.000 0.998 26 V CB 1.246 33.078 31.823 0.014 0.000 1.042 26 V HN 0.575 nan 8.190 nan 0.000 0.433 27 T N -0.805 113.732 114.554 -0.029 0.000 2.857 27 T HA 0.094 4.444 4.350 -0.000 0.000 0.266 27 T C 0.494 174.888 174.700 -0.511 0.000 1.048 27 T CA 1.534 63.520 62.100 -0.191 0.000 1.139 27 T CB -0.516 68.330 68.868 -0.036 0.000 0.874 27 T HN 0.923 nan 8.240 nan 0.000 0.455 28 H N -0.023 119.056 119.070 0.015 0.000 2.974 28 H HA 0.792 5.348 4.556 0.000 0.000 0.366 28 H C -0.588 174.747 175.328 0.011 0.000 1.155 28 H CA -0.376 55.679 56.048 0.013 0.000 1.186 28 H CB 1.977 31.747 29.762 0.013 0.000 1.799 28 H HN 0.496 nan 8.280 nan 0.000 0.541 29 A N 1.717 124.606 122.820 0.114 0.000 2.594 29 A HA 0.717 5.037 4.320 -0.000 0.000 0.291 29 A C -1.444 176.178 177.584 0.063 0.000 1.105 29 A CA -0.890 51.189 52.037 0.071 0.000 0.694 29 A CB 2.009 21.033 19.000 0.039 0.000 1.291 29 A HN 0.569 nan 8.150 nan 0.000 0.410 30 K N 1.008 121.439 120.400 0.052 0.000 2.507 30 K HA 0.453 4.773 4.320 -0.000 0.000 0.252 30 K C -1.092 175.539 176.600 0.051 0.000 0.943 30 K CA -0.342 55.975 56.287 0.049 0.000 0.808 30 K CB 1.558 34.085 32.500 0.045 0.000 1.142 30 K HN 0.687 nan 8.250 nan 0.000 0.426 31 E N 4.542 124.771 120.200 0.050 0.000 2.257 31 E HA 0.064 4.414 4.350 -0.000 0.000 0.278 31 E C -0.093 176.557 176.600 0.084 0.000 1.049 31 E CA 0.132 56.567 56.400 0.057 0.000 0.876 31 E CB 0.668 30.392 29.700 0.041 0.000 1.035 31 E HN 0.670 nan 8.360 nan 0.000 0.419 32 L N 4.002 125.300 121.223 0.125 0.000 2.585 32 L HA 0.222 4.562 4.340 -0.000 0.000 0.226 32 L C 0.315 177.346 176.870 0.268 0.000 1.113 32 L CA -0.273 54.679 54.840 0.186 0.000 0.876 32 L CB 0.028 42.263 42.059 0.293 0.000 1.072 32 L HN 0.434 nan 8.230 nan 0.000 0.468 33 L N -0.202 121.144 121.223 0.205 0.000 2.272 33 L HA 0.348 4.688 4.340 -0.000 0.000 0.289 33 L C -0.255 176.716 176.870 0.168 0.000 1.032 33 L CA -0.334 54.628 54.840 0.203 0.000 0.810 33 L CB 0.868 42.981 42.059 0.091 0.000 1.205 33 L HN -0.025 nan 8.230 nan 0.000 0.422 34 H N 1.994 121.148 119.070 0.140 0.000 2.562 34 H HA 0.389 4.945 4.556 0.000 0.000 0.314 34 H C 0.581 175.990 175.328 0.134 0.000 1.079 34 H CA 0.518 56.636 56.048 0.116 0.000 1.349 34 H CB 1.156 30.986 29.762 0.115 0.000 1.432 34 H HN 0.754 nan 8.280 nan 0.000 0.479 35 T N 0.457 114.831 114.554 -0.299 0.000 3.043 35 T HA 0.291 4.641 4.350 -0.000 0.000 0.272 35 T C -0.009 174.616 174.700 -0.124 0.000 0.990 35 T CA -0.411 61.630 62.100 -0.099 0.000 0.897 35 T CB 0.139 68.971 68.868 -0.060 0.000 1.111 35 T HN 0.331 nan 8.240 nan 0.000 0.529 36 S N 1.925 117.401 115.700 -0.374 0.000 2.593 36 S HA 0.723 5.193 4.470 -0.000 0.000 0.297 36 S C -0.713 173.958 174.600 0.119 0.000 1.112 36 S CA -0.775 57.324 58.200 -0.168 0.000 1.043 36 S CB 0.941 64.018 63.200 -0.205 0.000 1.054 36 S HN 0.875 nan 8.310 nan 0.000 0.516 37 H N -0.735 118.376 119.070 0.068 0.000 3.008 37 H HA 0.537 5.093 4.556 -0.000 0.000 0.354 37 H C -0.161 175.192 175.328 0.041 0.000 1.252 37 H CA -1.088 55.002 56.048 0.070 0.000 1.117 37 H CB 0.272 30.061 29.762 0.044 0.000 1.857 37 H HN 0.411 nan 8.280 nan 0.000 0.547 38 N N 0.191 119.001 118.700 0.182 0.000 2.398 38 N HA 0.104 4.844 4.740 -0.000 0.000 0.188 38 N C 1.190 176.798 175.510 0.162 0.000 1.122 38 N CA 0.271 53.385 53.050 0.106 0.000 0.866 38 N CB -0.054 38.479 38.487 0.077 0.000 0.970 38 N HN 1.201 nan 8.380 nan 0.000 0.462 39 G N -0.289 108.752 108.800 0.401 0.000 2.258 39 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.274 39 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.274 39 G C -0.256 174.729 174.900 0.142 0.000 1.021 39 G CA 0.986 46.262 45.100 0.294 0.000 0.798 39 G HN 0.441 nan 8.290 nan 0.000 0.507 40 M N -1.129 118.540 119.600 0.115 0.000 2.631 40 M HA 0.572 5.052 4.480 -0.000 0.000 0.288 40 M C -0.158 176.194 176.300 0.086 0.000 1.260 40 M CA -0.868 54.484 55.300 0.088 0.000 0.842 40 M CB 2.165 34.813 32.600 0.082 0.000 1.743 40 M HN -0.066 nan 8.290 nan 0.000 0.461 41 L N 1.447 122.740 121.223 0.115 0.000 2.257 41 L HA 0.492 4.832 4.340 -0.000 0.000 0.290 41 L C -0.947 176.044 176.870 0.201 0.000 1.044 41 L CA -0.518 54.437 54.840 0.190 0.000 0.810 41 L CB 0.761 42.957 42.059 0.228 0.000 1.193 41 L HN 0.766 nan 8.230 nan 0.000 0.425 42 c N 1.526 120.258 118.600 0.220 0.000 2.967 42 c HA 0.853 5.423 4.570 -0.000 0.000 0.372 42 c C 0.723 174.959 174.090 0.244 0.000 1.455 42 c CA -0.801 55.638 56.329 0.184 0.000 1.638 42 c CB 1.669 44.239 42.510 0.101 0.000 2.096 42 c HN 0.842 nan 8.230 nan 0.000 0.466 43 A N 0.629 123.521 122.820 0.120 0.000 2.286 43 A HA 0.713 5.033 4.320 -0.000 0.000 0.286 43 A C 0.340 177.972 177.584 0.080 0.000 1.097 43 A CA 0.247 52.296 52.037 0.021 0.000 0.821 43 A CB 0.175 18.910 19.000 -0.440 0.000 1.076 43 A HN 1.059 nan 8.150 nan 0.000 0.490 44 T N -1.889 112.754 114.554 0.149 0.000 2.768 44 T HA 0.258 4.608 4.350 -0.000 0.000 0.268 44 T C 1.032 175.791 174.700 0.099 0.000 0.969 44 T CA -0.089 62.102 62.100 0.151 0.000 1.008 44 T CB 0.653 69.726 68.868 0.342 0.000 1.371 44 T HN 0.586 nan 8.240 nan 0.000 0.587 45 N N -0.449 118.318 118.700 0.111 0.000 2.519 45 N HA -0.026 4.714 4.740 -0.000 0.000 0.186 45 N C 1.244 176.778 175.510 0.040 0.000 1.062 45 N CA 0.587 53.672 53.050 0.058 0.000 0.910 45 N CB -0.255 38.267 38.487 0.057 0.000 0.958 45 N HN 0.583 nan 8.380 nan 0.000 0.445 46 L N -0.099 121.169 121.223 0.075 0.000 2.607 46 L HA 0.270 4.610 4.340 -0.000 0.000 0.228 46 L C 1.114 177.971 176.870 -0.022 0.000 1.123 46 L CA 0.140 54.961 54.840 -0.032 0.000 0.890 46 L CB -0.095 41.836 42.059 -0.213 0.000 1.103 46 L HN 0.208 nan 8.230 nan 0.000 0.468 47 G N -0.795 108.001 108.800 -0.006 0.000 2.409 47 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.421 47 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.421 47 G C -0.746 174.102 174.900 -0.086 0.000 1.259 47 G CA -0.903 44.154 45.100 -0.072 0.000 1.011 47 G HN 0.104 nan 8.290 nan 0.000 0.497 48 H N 1.308 120.419 119.070 0.068 0.000 2.562 48 H HA 0.434 4.990 4.556 -0.000 0.000 0.352 48 H C -1.762 173.553 175.328 -0.022 0.000 1.125 48 H CA -0.250 55.820 56.048 0.037 0.000 1.379 48 H CB 1.488 31.263 29.762 0.022 0.000 1.464 48 H HN 0.462 nan 8.280 nan 0.000 0.563 49 P HA 0.029 nan 4.420 nan 0.000 0.276 49 P C -0.346 176.878 177.300 -0.127 0.000 1.244 49 P CA -0.662 62.194 63.100 -0.407 0.000 0.801 49 P CB 1.213 32.199 31.700 -1.191 0.000 1.006 50 L N 3.048 124.200 121.223 -0.118 0.000 2.261 50 L HA 0.354 4.694 4.340 -0.000 0.000 0.289 50 L C -0.385 176.392 176.870 -0.155 0.000 1.059 50 L CA -0.240 54.535 54.840 -0.108 0.000 0.816 50 L CB -0.702 41.189 42.059 -0.279 0.000 1.191 50 L HN 0.196 nan 8.230 nan 0.000 0.431 51 I N 6.720 127.232 120.570 -0.096 0.000 2.307 51 I HA 0.229 4.399 4.170 -0.000 0.000 0.289 51 I C -0.526 175.548 176.117 -0.073 0.000 1.021 51 I CA -0.394 60.860 61.300 -0.078 0.000 1.224 51 I CB 0.885 38.858 38.000 -0.044 0.000 1.376 51 I HN 0.468 nan 8.210 nan 0.000 0.470 52 L N 6.670 127.840 121.223 -0.088 0.000 2.270 52 L HA 0.237 4.577 4.340 -0.000 0.000 0.286 52 L C 0.391 177.220 176.870 -0.069 0.000 1.059 52 L CA -0.401 54.385 54.840 -0.091 0.000 0.839 52 L CB 0.626 42.607 42.059 -0.130 0.000 1.221 52 L HN 0.629 nan 8.230 nan 0.000 0.431 53 D N -1.261 119.107 120.400 -0.053 0.000 2.327 53 D HA -0.096 4.544 4.640 -0.000 0.000 0.205 53 D C 1.514 177.788 176.300 -0.045 0.000 0.989 53 D CA 0.859 54.834 54.000 -0.042 0.000 0.873 53 D CB 0.287 41.069 40.800 -0.030 0.000 0.955 53 D HN 0.522 nan 8.370 nan 0.000 0.515 54 T N -3.676 110.847 114.554 -0.051 0.000 2.954 54 T HA 0.296 4.646 4.350 -0.000 0.000 0.252 54 T C 0.466 175.127 174.700 -0.065 0.000 0.983 54 T CA -0.294 61.775 62.100 -0.050 0.000 0.941 54 T CB -0.324 68.520 68.868 -0.040 0.000 1.141 54 T HN 0.117 nan 8.240 nan 0.000 0.500 55 c N 3.442 121.993 118.600 -0.080 0.000 2.456 55 c HA 0.829 5.399 4.570 -0.000 0.000 0.325 55 c C 0.874 174.882 174.090 -0.138 0.000 1.217 55 c CA -0.734 55.532 56.329 -0.104 0.000 1.687 55 c CB 1.348 43.795 42.510 -0.105 0.000 2.270 55 c HN 0.705 nan 8.230 nan 0.000 0.499 56 T N -0.251 114.210 114.554 -0.155 0.000 2.847 56 T HA 0.446 4.796 4.350 -0.000 0.000 0.279 56 T C 1.289 175.826 174.700 -0.272 0.000 0.984 56 T CA -0.540 61.447 62.100 -0.188 0.000 0.988 56 T CB 0.537 69.302 68.868 -0.171 0.000 1.040 56 T HN 0.501 nan 8.240 nan 0.000 0.528 57 I N 1.281 121.656 120.570 -0.325 0.000 2.151 57 I HA -0.205 3.965 4.170 -0.000 0.000 0.243 57 I C 2.894 178.682 176.117 -0.550 0.000 1.080 57 I CA 1.817 62.806 61.300 -0.520 0.000 1.339 57 I CB -0.430 37.276 38.000 -0.490 0.000 1.039 57 I HN 0.834 nan 8.210 nan 0.000 0.409 58 E N 1.291 121.267 120.200 -0.373 0.000 2.204 58 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 58 E C 2.169 178.651 176.600 -0.196 0.000 0.989 58 E CA 1.465 57.698 56.400 -0.278 0.000 0.824 58 E CB -0.806 28.745 29.700 -0.248 0.000 0.756 58 E HN 0.498 nan 8.360 nan 0.000 0.477 59 G N 2.314 110.987 108.800 -0.212 0.000 2.422 59 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 59 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 59 G C 1.644 176.466 174.900 -0.129 0.000 1.146 59 G CA 0.862 45.884 45.100 -0.130 0.000 0.769 59 G HN 0.308 nan 8.290 nan 0.000 0.547 60 L N 0.029 121.095 121.223 -0.262 0.000 2.027 60 L HA 0.056 4.396 4.340 -0.000 0.000 0.206 60 L C 2.782 179.444 176.870 -0.346 0.000 1.074 60 L CA 1.096 55.745 54.840 -0.319 0.000 0.745 60 L CB -0.225 41.531 42.059 -0.504 0.000 0.898 60 L HN 0.203 nan 8.230 nan 0.000 0.433 61 I N -0.778 119.491 120.570 -0.501 0.000 2.163 61 I HA -0.355 3.815 4.170 -0.000 0.000 0.243 61 I C 2.030 178.055 176.117 -0.153 0.000 1.085 61 I CA 1.667 62.699 61.300 -0.447 0.000 1.347 61 I CB -0.409 37.255 38.000 -0.560 0.000 1.044 61 I HN 0.264 nan 8.210 nan 0.000 0.408 62 Y N 0.833 121.026 120.300 -0.178 0.000 2.583 62 Y HA 0.142 4.692 4.550 -0.000 0.000 0.293 62 Y C 1.672 177.583 175.900 0.019 0.000 1.157 62 Y CA 0.617 58.621 58.100 -0.160 0.000 1.315 62 Y CB -0.227 37.947 38.460 -0.476 0.000 1.021 62 Y HN 0.316 nan 8.280 nan 0.000 0.536 63 G N 1.455 110.341 108.800 0.144 0.000 2.291 63 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.271 63 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.271 63 G C -0.173 174.838 174.900 0.186 0.000 1.099 63 G CA 0.029 45.212 45.100 0.139 0.000 0.919 63 G HN 0.411 nan 8.290 nan 0.000 0.496 64 N N 0.799 119.597 118.700 0.163 0.000 2.292 64 N HA 0.037 4.777 4.740 -0.000 0.000 0.258 64 N C -0.072 175.425 175.510 -0.023 0.000 1.261 64 N CA -0.459 52.612 53.050 0.035 0.000 0.845 64 N CB 1.043 39.529 38.487 -0.001 0.000 1.064 64 N HN 0.209 nan 8.380 nan 0.000 0.471 65 P HA -0.072 nan 4.420 nan 0.000 0.226 65 P C 0.390 177.681 177.300 -0.014 0.000 1.146 65 P CA 0.923 64.011 63.100 -0.021 0.000 0.773 65 P CB 0.250 31.938 31.700 -0.020 0.000 0.772 66 S N -1.370 114.311 115.700 -0.030 0.000 2.575 66 S HA 0.060 4.530 4.470 -0.000 0.000 0.215 66 S C 1.100 175.686 174.600 -0.023 0.000 0.966 66 S CA 0.013 58.198 58.200 -0.024 0.000 0.911 66 S CB -0.364 62.816 63.200 -0.034 0.000 0.780 66 S HN 0.272 nan 8.310 nan 0.000 0.514 67 c N 1.938 120.526 118.600 -0.021 0.000 2.647 67 c HA 0.299 4.869 4.570 -0.000 0.000 0.296 67 c C 1.266 175.353 174.090 -0.005 0.000 1.403 67 c CA -1.072 55.244 56.329 -0.022 0.000 1.781 67 c CB -1.139 41.347 42.510 -0.039 0.000 2.464 67 c HN 0.401 nan 8.230 nan 0.000 0.559 68 D N 1.587 121.986 120.400 -0.001 0.000 2.221 68 D HA -0.099 4.541 4.640 -0.000 0.000 0.204 68 D C 1.903 178.208 176.300 0.009 0.000 0.982 68 D CA 1.102 55.104 54.000 0.003 0.000 0.857 68 D CB -0.077 40.725 40.800 0.004 0.000 0.934 68 D HN 0.494 nan 8.370 nan 0.000 0.475 69 L N -0.114 121.114 121.223 0.008 0.000 2.353 69 L HA -0.114 4.226 4.340 -0.000 0.000 0.220 69 L C 1.914 178.805 176.870 0.035 0.000 1.133 69 L CA 0.523 55.371 54.840 0.013 0.000 0.798 69 L CB -0.146 41.916 42.059 0.005 0.000 0.922 69 L HN 0.063 nan 8.230 nan 0.000 0.445 70 L N -1.306 119.949 121.223 0.054 0.000 2.607 70 L HA 0.011 4.351 4.340 -0.000 0.000 0.228 70 L C 2.050 179.039 176.870 0.198 0.000 1.123 70 L CA -0.119 54.799 54.840 0.131 0.000 0.890 70 L CB -0.006 42.117 42.059 0.108 0.000 1.103 70 L HN 0.206 nan 8.230 nan 0.000 0.468 71 L N 0.061 121.345 121.223 0.102 0.000 2.131 71 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 71 L C 2.494 179.410 176.870 0.077 0.000 1.092 71 L CA 1.358 56.245 54.840 0.079 0.000 0.759 71 L CB -0.815 41.224 42.059 -0.033 0.000 0.903 71 L HN 0.370 nan 8.230 nan 0.000 0.435 72 G N -0.558 108.267 108.800 0.041 0.000 2.559 72 G HA2 0.259 4.219 3.960 -0.000 0.000 0.216 72 G HA3 0.259 4.219 3.960 -0.000 0.000 0.216 72 G C 0.797 175.666 174.900 -0.051 0.000 1.126 72 G CA 0.536 45.635 45.100 -0.003 0.000 0.778 72 G HN 0.558 nan 8.290 nan 0.000 0.543 73 G N -0.948 107.790 108.800 -0.104 0.000 2.712 73 G HA2 0.108 4.068 3.960 -0.000 0.000 0.686 73 G HA3 0.108 4.068 3.960 -0.000 0.000 0.686 73 G C -0.820 173.814 174.900 -0.443 0.000 1.181 73 G CA -0.768 44.026 45.100 -0.510 0.000 0.762 73 G HN 0.478 nan 8.290 nan 0.000 0.641 74 R N 0.152 120.257 120.500 -0.660 0.000 2.781 74 R HA 0.703 5.043 4.340 -0.000 0.000 0.269 74 R C -0.426 175.894 176.300 0.032 0.000 1.025 74 R CA -0.488 55.544 56.100 -0.113 0.000 0.914 74 R CB 1.953 32.358 30.300 0.175 0.000 1.236 74 R HN 0.987 nan 8.270 nan 0.000 0.465 75 E N 0.146 120.426 120.200 0.133 0.000 2.340 75 E HA 0.689 5.039 4.350 -0.000 0.000 0.273 75 E C -1.178 175.520 176.600 0.162 0.000 0.891 75 E CA -0.995 55.367 56.400 -0.064 0.000 0.757 75 E CB 2.334 31.926 29.700 -0.180 0.000 1.231 75 E HN 0.566 nan 8.360 nan 0.000 0.439 76 W N 0.464 121.731 121.300 -0.056 0.000 3.025 76 W HA 0.499 5.159 4.660 0.000 0.000 0.343 76 W C 0.093 176.588 176.519 -0.041 0.000 1.246 76 W CA -0.322 56.997 57.345 -0.043 0.000 1.178 76 W CB 0.629 30.061 29.460 -0.047 0.000 1.463 76 W HN 0.473 nan 8.180 nan 0.000 0.578 77 S N -0.245 115.582 115.700 0.212 0.000 2.468 77 S HA 0.307 4.777 4.470 -0.000 0.000 0.226 77 S C -0.032 174.877 174.600 0.515 0.000 1.051 77 S CA 1.019 59.346 58.200 0.211 0.000 0.943 77 S CB -0.429 62.998 63.200 0.379 0.000 0.810 77 S HN 0.917 nan 8.310 nan 0.000 0.509 78 Y N -1.021 119.549 120.300 0.450 0.000 2.670 78 Y HA 0.775 5.325 4.550 -0.000 0.000 0.334 78 Y C -1.474 174.537 175.900 0.185 0.000 1.185 78 Y CA -1.832 56.453 58.100 0.308 0.000 1.053 78 Y CB 0.787 39.317 38.460 0.116 0.000 1.298 78 Y HN -0.025 nan 8.280 nan 0.000 0.459 79 I N 2.405 123.045 120.570 0.117 0.000 2.441 79 I HA 0.576 4.746 4.170 -0.000 0.000 0.295 79 I C -1.084 175.045 176.117 0.021 0.000 0.994 79 I CA -1.345 59.884 61.300 -0.118 0.000 1.144 79 I CB 2.033 39.893 38.000 -0.232 0.000 1.314 79 I HN 0.456 nan 8.210 nan 0.000 0.445 80 V N 5.375 125.264 119.914 -0.041 0.000 2.444 80 V HA 0.302 4.422 4.120 -0.000 0.000 0.294 80 V C -0.287 175.782 176.094 -0.043 0.000 1.022 80 V CA -0.597 61.715 62.300 0.019 0.000 0.850 80 V CB 1.699 33.553 31.823 0.051 0.000 0.992 80 V HN 0.683 nan 8.190 nan 0.000 0.426 81 E N 3.640 123.815 120.200 -0.042 0.000 2.073 81 E HA 0.463 4.813 4.350 -0.000 0.000 0.269 81 E C -0.448 176.124 176.600 -0.046 0.000 0.917 81 E CA -0.856 55.504 56.400 -0.066 0.000 0.757 81 E CB 1.181 30.829 29.700 -0.086 0.000 1.111 81 E HN 0.459 nan 8.360 nan 0.000 0.410 82 R N 2.985 123.459 120.500 -0.043 0.000 2.679 82 R HA 0.081 4.421 4.340 -0.000 0.000 0.269 82 R C -1.412 174.865 176.300 -0.037 0.000 1.076 82 R CA -1.297 54.785 56.100 -0.031 0.000 1.160 82 R CB 0.157 30.441 30.300 -0.027 0.000 1.054 82 R HN 0.386 nan 8.270 nan 0.000 0.507 83 P HA -0.098 nan 4.420 nan 0.000 0.226 83 P C 0.157 177.437 177.300 -0.034 0.000 1.153 83 P CA 0.989 64.070 63.100 -0.032 0.000 0.777 83 P CB 0.269 31.956 31.700 -0.023 0.000 0.794 84 S N -0.736 114.945 115.700 -0.032 0.000 2.527 84 S HA 0.199 4.668 4.470 -0.000 0.000 0.222 84 S C 1.337 175.912 174.600 -0.041 0.000 0.985 84 S CA -0.050 58.131 58.200 -0.032 0.000 0.921 84 S CB -0.818 62.366 63.200 -0.026 0.000 0.772 84 S HN 0.151 nan 8.310 nan 0.000 0.529 85 A N 2.022 124.811 122.820 -0.050 0.000 2.475 85 A HA 0.506 4.826 4.320 -0.000 0.000 0.293 85 A C 0.938 178.481 177.584 -0.067 0.000 1.252 85 A CA -0.125 51.874 52.037 -0.064 0.000 0.920 85 A CB -0.313 18.640 19.000 -0.078 0.000 1.125 85 A HN 1.061 nan 8.150 nan 0.000 0.528 86 V N 0.025 119.901 119.914 -0.063 0.000 3.432 86 V HA 0.210 4.330 4.120 -0.000 0.000 0.298 86 V C 0.258 176.311 176.094 -0.068 0.000 1.464 86 V CA 0.050 62.313 62.300 -0.063 0.000 1.046 86 V CB -1.033 30.760 31.823 -0.051 0.000 0.887 86 V HN 0.666 nan 8.190 nan 0.000 0.441 87 N N 1.846 120.503 118.700 -0.071 0.000 2.482 87 N HA 0.575 5.315 4.740 -0.000 0.000 0.242 87 N C 0.669 176.126 175.510 -0.089 0.000 1.100 87 N CA 0.424 53.431 53.050 -0.072 0.000 0.946 87 N CB 1.324 39.773 38.487 -0.064 0.000 1.227 87 N HN 0.550 nan 8.380 nan 0.000 0.508 88 G N 1.455 110.198 108.800 -0.094 0.000 2.851 88 G HA2 0.175 4.135 3.960 -0.000 0.000 0.208 88 G HA3 0.175 4.135 3.960 -0.000 0.000 0.208 88 G C -0.161 174.669 174.900 -0.116 0.000 1.894 88 G CA -0.243 44.781 45.100 -0.127 0.000 0.732 88 G HN 0.270 nan 8.290 nan 0.000 0.802 89 M N 2.778 122.277 119.600 -0.168 0.000 2.435 89 M HA 0.204 4.684 4.480 -0.000 0.000 0.344 89 M C 1.515 177.818 176.300 0.005 0.000 1.329 89 M CA -1.115 54.083 55.300 -0.171 0.000 1.320 89 M CB -0.340 32.002 32.600 -0.431 0.000 1.309 89 M HN 0.632 nan 8.290 nan 0.000 0.451 90 c N 1.484 120.111 118.600 0.044 0.000 2.413 90 c HA -0.120 4.450 4.570 -0.000 0.000 0.276 90 c C 1.339 175.479 174.090 0.082 0.000 1.248 90 c CA 0.083 56.410 56.329 -0.002 0.000 1.742 90 c CB -1.248 41.195 42.510 -0.111 0.000 2.017 90 c HN 0.659 nan 8.230 nan 0.000 0.481 91 Y N 3.609 123.990 120.300 0.135 0.000 2.359 91 Y HA 0.430 4.980 4.550 0.000 0.000 0.334 91 Y C -2.266 173.770 175.900 0.227 0.000 1.058 91 Y CA -2.484 55.745 58.100 0.216 0.000 1.244 91 Y CB 0.307 38.974 38.460 0.345 0.000 1.187 91 Y HN 0.114 nan 8.280 nan 0.000 0.510 92 P HA 0.130 nan 4.420 nan 0.000 0.259 92 P C -0.456 176.966 177.300 0.204 0.000 1.163 92 P CA 1.117 64.225 63.100 0.014 0.000 0.760 92 P CB 0.236 31.852 31.700 -0.141 0.000 0.762 93 G N 2.070 110.982 108.800 0.186 0.000 2.350 93 G HA2 0.207 4.167 3.960 -0.000 0.000 0.305 93 G HA3 0.207 4.167 3.960 -0.000 0.000 0.305 93 G C -1.752 173.258 174.900 0.185 0.000 1.479 93 G CA -0.864 44.336 45.100 0.166 0.000 0.949 93 G HN 0.409 nan 8.290 nan 0.000 0.651 94 N N -1.431 117.315 118.700 0.077 0.000 2.335 94 N HA 0.656 5.396 4.740 -0.000 0.000 0.304 94 N C -0.360 175.135 175.510 -0.024 0.000 1.135 94 N CA -0.573 52.485 53.050 0.012 0.000 0.817 94 N CB 2.454 40.919 38.487 -0.037 0.000 1.294 94 N HN 0.424 nan 8.380 nan 0.000 0.497 95 V N 0.873 120.728 119.914 -0.098 0.000 2.406 95 V HA 0.140 4.260 4.120 -0.000 0.000 0.272 95 V C 0.471 176.531 176.094 -0.055 0.000 1.043 95 V CA -0.576 61.654 62.300 -0.117 0.000 0.915 95 V CB 0.773 32.502 31.823 -0.155 0.000 0.988 95 V HN 0.647 nan 8.190 nan 0.000 0.466 96 E N 5.582 125.713 120.200 -0.116 0.000 2.376 96 E HA -0.003 4.347 4.350 -0.000 0.000 0.266 96 E C 0.221 176.918 176.600 0.162 0.000 1.009 96 E CA -0.161 56.215 56.400 -0.040 0.000 0.902 96 E CB 0.162 29.801 29.700 -0.102 0.000 0.972 96 E HN 0.718 nan 8.360 nan 0.000 0.439 97 N N 3.045 121.833 118.700 0.147 0.000 2.714 97 N HA -0.237 4.503 4.740 -0.000 0.000 0.253 97 N C 0.509 176.218 175.510 0.331 0.000 1.024 97 N CA 0.611 53.807 53.050 0.242 0.000 0.726 97 N CB -0.942 37.701 38.487 0.260 0.000 0.908 97 N HN 0.556 nan 8.380 nan 0.000 0.542 98 L N 0.853 122.167 121.223 0.151 0.000 2.017 98 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 98 L C 1.969 178.837 176.870 -0.004 0.000 1.073 98 L CA 2.076 56.939 54.840 0.038 0.000 0.745 98 L CB -0.207 41.834 42.059 -0.030 0.000 0.894 98 L HN 0.164 nan 8.230 nan 0.000 0.432 99 E N -0.195 120.020 120.200 0.025 0.000 2.085 99 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 99 E C 2.176 178.792 176.600 0.026 0.000 0.994 99 E CA 1.366 57.772 56.400 0.010 0.000 0.801 99 E CB -0.252 29.461 29.700 0.023 0.000 0.743 99 E HN 0.493 nan 8.360 nan 0.000 0.453 100 E N 0.026 120.288 120.200 0.104 0.000 2.106 100 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 100 E C 2.118 178.714 176.600 -0.007 0.000 0.984 100 E CA 0.448 56.937 56.400 0.149 0.000 0.806 100 E CB -0.253 29.650 29.700 0.339 0.000 0.750 100 E HN 0.188 nan 8.360 nan 0.000 0.458 101 L N 1.468 122.569 121.223 -0.204 0.000 1.994 101 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 101 L C 2.283 178.926 176.870 -0.379 0.000 1.071 101 L CA 1.792 56.169 54.840 -0.771 0.000 0.745 101 L CB -0.272 41.162 42.059 -1.042 0.000 0.892 101 L HN -0.078 nan 8.230 nan 0.000 0.431 102 R N -1.128 119.232 120.500 -0.232 0.000 2.096 102 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 102 R C 2.551 178.831 176.300 -0.033 0.000 1.127 102 R CA 1.335 57.350 56.100 -0.142 0.000 0.968 102 R CB -0.602 29.617 30.300 -0.135 0.000 0.861 102 R HN 0.480 nan 8.270 nan 0.000 0.440 103 S N 0.850 116.532 115.700 -0.029 0.000 2.355 103 S HA -0.105 4.365 4.470 -0.000 0.000 0.222 103 S C 1.883 176.502 174.600 0.033 0.000 1.031 103 S CA 0.942 59.151 58.200 0.013 0.000 0.993 103 S CB -0.171 63.043 63.200 0.024 0.000 0.859 103 S HN 0.232 nan 8.310 nan 0.000 0.453 104 L N 0.782 122.009 121.223 0.007 0.000 2.012 104 L HA -0.024 4.316 4.340 -0.000 0.000 0.210 104 L C 2.015 178.912 176.870 0.046 0.000 1.073 104 L CA 2.206 57.057 54.840 0.018 0.000 0.748 104 L CB -1.004 41.036 42.059 -0.032 0.000 0.891 104 L HN 0.473 nan 8.230 nan 0.000 0.431 105 F N 0.226 120.112 119.950 -0.108 0.000 2.069 105 F HA -0.273 4.254 4.527 -0.000 0.000 0.298 105 F C 2.805 178.677 175.800 0.120 0.000 1.113 105 F CA 2.072 60.042 58.000 -0.050 0.000 1.214 105 F CB -0.636 38.240 39.000 -0.205 0.000 0.978 105 F HN 0.336 nan 8.300 nan 0.000 0.474 106 S N -1.108 114.733 115.700 0.234 0.000 2.419 106 S HA -0.168 4.302 4.470 -0.000 0.000 0.233 106 S C 1.991 176.721 174.600 0.217 0.000 1.016 106 S CA 1.337 59.669 58.200 0.220 0.000 0.974 106 S CB -0.874 62.403 63.200 0.128 0.000 0.786 106 S HN 0.364 nan 8.310 nan 0.000 0.492 107 S N 1.861 117.622 115.700 0.103 0.000 2.453 107 S HA 0.405 4.875 4.470 -0.000 0.000 0.231 107 S C 1.168 175.758 174.600 -0.017 0.000 1.005 107 S CA 0.492 58.720 58.200 0.047 0.000 0.949 107 S CB -0.475 62.741 63.200 0.027 0.000 0.774 107 S HN 0.844 nan 8.310 nan 0.000 0.510 108 A N 1.437 124.229 122.820 -0.047 0.000 2.280 108 A HA 0.497 4.817 4.320 -0.000 0.000 0.268 108 A C 1.155 178.433 177.584 -0.509 0.000 1.111 108 A CA 0.094 52.003 52.037 -0.213 0.000 0.814 108 A CB 0.278 19.146 19.000 -0.219 0.000 1.093 108 A HN 0.370 nan 8.150 nan 0.000 0.498 109 S N -1.555 113.671 115.700 -0.791 0.000 2.603 109 S HA 0.429 4.899 4.470 -0.000 0.000 0.232 109 S C 0.183 173.806 174.600 -1.628 0.000 1.016 109 S CA 0.554 57.977 58.200 -1.295 0.000 0.976 109 S CB -0.607 62.176 63.200 -0.695 0.000 0.921 109 S HN 2.028 nan 8.310 nan 0.000 0.516 110 S N 0.251 115.213 115.700 -1.231 0.000 2.597 110 S HA 0.661 5.131 4.470 -0.000 0.000 0.274 110 S C -1.437 173.070 174.600 -0.155 0.000 1.132 110 S CA -1.021 56.768 58.200 -0.685 0.000 0.835 110 S CB 0.621 63.578 63.200 -0.404 0.000 1.092 110 S HN 0.905 nan 8.310 nan 0.000 0.457 111 Y N -0.554 119.762 120.300 0.026 0.000 2.562 111 Y HA 0.830 5.380 4.550 -0.000 0.000 0.345 111 Y C -0.963 175.028 175.900 0.151 0.000 1.045 111 Y CA -0.832 57.336 58.100 0.112 0.000 1.028 111 Y CB 1.547 40.123 38.460 0.195 0.000 1.297 111 Y HN 0.983 nan 8.280 nan 0.000 0.463 112 Q N 3.486 123.440 119.800 0.256 0.000 2.271 112 Q HA 0.458 4.798 4.340 -0.000 0.000 0.268 112 Q C -1.353 174.812 176.000 0.275 0.000 1.021 112 Q CA -0.882 55.014 55.803 0.155 0.000 0.802 112 Q CB 1.911 30.683 28.738 0.057 0.000 1.282 112 Q HN 0.979 nan 8.270 nan 0.000 0.431 113 R N 2.639 123.284 120.500 0.241 0.000 2.539 113 R HA 0.487 4.827 4.340 -0.000 0.000 0.275 113 R C -0.217 176.158 176.300 0.126 0.000 1.077 113 R CA -0.077 56.102 56.100 0.132 0.000 1.097 113 R CB 0.809 31.125 30.300 0.027 0.000 1.018 113 R HN 0.625 nan 8.270 nan 0.000 0.483 114 I N 0.808 121.436 120.570 0.098 0.000 2.607 114 I HA 0.109 4.279 4.170 -0.000 0.000 0.290 114 I C -0.815 175.180 176.117 -0.204 0.000 1.129 114 I CA -0.676 60.632 61.300 0.014 0.000 1.042 114 I CB 2.210 40.210 38.000 -0.001 0.000 1.242 114 I HN 0.551 nan 8.210 nan 0.000 0.421 115 Q N 5.770 125.304 119.800 -0.443 0.000 2.304 115 Q HA 0.298 4.638 4.340 -0.000 0.000 0.260 115 Q C -0.151 175.420 176.000 -0.715 0.000 0.965 115 Q CA 0.093 55.328 55.803 -0.947 0.000 0.898 115 Q CB 1.345 29.553 28.738 -0.884 0.000 1.196 115 Q HN 0.785 nan 8.270 nan 0.000 0.402 116 I N 2.878 122.976 120.570 -0.786 0.000 2.685 116 I HA 0.059 4.229 4.170 -0.000 0.000 0.251 116 I C 0.005 175.553 176.117 -0.947 0.000 1.102 116 I CA 0.323 60.880 61.300 -1.237 0.000 1.442 116 I CB 0.413 37.728 38.000 -1.142 0.000 1.194 116 I HN 0.492 nan 8.210 nan 0.000 0.448 117 F N 3.124 122.973 119.950 -0.169 0.000 2.445 117 F HA 0.379 4.906 4.527 -0.000 0.000 0.348 117 F C -2.291 173.501 175.800 -0.014 0.000 1.125 117 F CA -2.454 55.492 58.000 -0.090 0.000 0.983 117 F CB 1.300 40.323 39.000 0.038 0.000 1.198 117 F HN -0.181 nan 8.300 nan 0.000 0.436 118 P HA 0.042 nan 4.420 nan 0.000 0.271 118 P C -0.136 177.105 177.300 -0.099 0.000 1.218 118 P CA -0.148 62.973 63.100 0.036 0.000 0.780 118 P CB 1.357 33.047 31.700 -0.017 0.000 0.901 119 D N 1.016 121.345 120.400 -0.119 0.000 2.228 119 D HA -0.138 4.502 4.640 -0.000 0.000 0.203 119 D C 1.844 177.984 176.300 -0.267 0.000 0.988 119 D CA 2.000 55.748 54.000 -0.421 0.000 0.864 119 D CB -0.738 39.553 40.800 -0.849 0.000 0.928 119 D HN 0.521 nan 8.370 nan 0.000 0.469 120 T N -1.110 113.351 114.554 -0.154 0.000 2.962 120 T HA -0.133 4.217 4.350 -0.000 0.000 0.270 120 T C 1.988 176.600 174.700 -0.147 0.000 1.088 120 T CA 0.247 62.303 62.100 -0.073 0.000 1.127 120 T CB -0.263 68.582 68.868 -0.039 0.000 0.883 120 T HN 0.043 nan 8.240 nan 0.000 0.493 121 I N 0.297 120.653 120.570 -0.358 0.000 2.493 121 I HA 0.179 4.349 4.170 -0.000 0.000 0.254 121 I C 0.339 176.180 176.117 -0.460 0.000 1.160 121 I CA -0.734 60.276 61.300 -0.484 0.000 1.445 121 I CB -0.378 37.185 38.000 -0.727 0.000 1.086 121 I HN 0.352 nan 8.210 nan 0.000 0.433 122 W N 1.249 122.517 121.300 -0.053 0.000 2.170 122 W HA 0.205 4.865 4.660 0.000 0.000 0.336 122 W C 1.194 177.696 176.519 -0.030 0.000 1.283 122 W CA -0.617 56.698 57.345 -0.049 0.000 1.224 122 W CB 0.012 29.468 29.460 -0.006 0.000 1.132 122 W HN -0.068 nan 8.180 nan 0.000 0.571 123 N N 1.406 120.220 118.700 0.190 0.000 2.234 123 N HA 0.097 4.837 4.740 -0.000 0.000 0.227 123 N C -0.629 174.872 175.510 -0.016 0.000 1.151 123 N CA 0.153 53.241 53.050 0.062 0.000 0.865 123 N CB 0.623 39.124 38.487 0.024 0.000 1.066 123 N HN 0.263 nan 8.380 nan 0.000 0.515 124 V N -3.416 116.483 119.914 -0.025 0.000 3.156 124 V HA 0.576 4.696 4.120 -0.000 0.000 0.310 124 V C 0.449 176.465 176.094 -0.130 0.000 1.234 124 V CA -1.032 61.152 62.300 -0.192 0.000 1.065 124 V CB 1.392 32.890 31.823 -0.542 0.000 1.088 124 V HN -0.073 nan 8.190 nan 0.000 0.451 125 S N -0.094 115.477 115.700 -0.215 0.000 2.576 125 S HA 0.456 4.926 4.470 -0.000 0.000 0.276 125 S C -0.047 174.398 174.600 -0.258 0.000 1.339 125 S CA 0.508 58.530 58.200 -0.296 0.000 1.039 125 S CB 0.292 63.316 63.200 -0.294 0.000 0.902 125 S HN 1.365 nan 8.310 nan 0.000 0.516 126 Y N 0.565 120.751 120.300 -0.189 0.000 2.610 126 Y HA 0.383 4.933 4.550 -0.000 0.000 0.254 126 Y C 1.081 176.854 175.900 -0.212 0.000 1.110 126 Y CA -0.042 57.912 58.100 -0.243 0.000 1.238 126 Y CB -0.727 37.585 38.460 -0.247 0.000 1.322 126 Y HN 0.525 nan 8.280 nan 0.000 0.547 127 S N 0.106 115.650 115.700 -0.261 0.000 2.622 127 S HA 0.428 4.898 4.470 -0.000 0.000 0.236 127 S C 1.008 175.497 174.600 -0.184 0.000 0.956 127 S CA -0.016 58.105 58.200 -0.131 0.000 0.971 127 S CB -0.608 62.484 63.200 -0.179 0.000 0.782 127 S HN 0.537 nan 8.310 nan 0.000 0.468 128 G N 1.937 110.557 108.800 -0.300 0.000 2.414 128 G HA2 0.412 4.372 3.960 -0.000 0.000 0.236 128 G HA3 0.412 4.372 3.960 -0.000 0.000 0.236 128 G C 0.085 174.769 174.900 -0.359 0.000 1.293 128 G CA 0.366 45.163 45.100 -0.506 0.000 0.869 128 G HN 0.602 nan 8.290 nan 0.000 0.556 129 T N -1.839 112.552 114.554 -0.271 0.000 2.838 129 T HA 0.759 5.109 4.350 -0.000 0.000 0.292 129 T C -0.415 174.346 174.700 0.101 0.000 1.113 129 T CA -0.658 61.459 62.100 0.029 0.000 1.008 129 T CB 2.147 71.055 68.868 0.067 0.000 1.259 129 T HN 0.926 nan 8.240 nan 0.000 0.520 130 S N -0.997 114.882 115.700 0.297 0.000 2.546 130 S HA 0.515 4.985 4.470 -0.000 0.000 0.274 130 S C 0.825 175.552 174.600 0.212 0.000 1.121 130 S CA -0.549 57.850 58.200 0.331 0.000 0.887 130 S CB 1.678 65.282 63.200 0.673 0.000 1.094 130 S HN 0.716 nan 8.310 nan 0.000 0.474 131 S N 2.349 118.138 115.700 0.147 0.000 2.447 131 S HA 0.014 4.484 4.470 -0.000 0.000 0.233 131 S C 1.896 176.537 174.600 0.069 0.000 1.006 131 S CA 0.994 59.243 58.200 0.082 0.000 0.957 131 S CB -0.306 62.924 63.200 0.050 0.000 0.773 131 S HN 0.822 nan 8.310 nan 0.000 0.507 132 A N -0.198 122.679 122.820 0.096 0.000 2.066 132 A HA 0.016 4.336 4.320 -0.000 0.000 0.218 132 A C 1.348 178.958 177.584 0.042 0.000 1.157 132 A CA 0.557 52.618 52.037 0.040 0.000 0.670 132 A CB -0.403 18.588 19.000 -0.016 0.000 0.804 132 A HN 0.555 nan 8.150 nan 0.000 0.453 133 c N 0.616 119.269 118.600 0.088 0.000 2.508 133 c HA 0.483 5.053 4.570 -0.000 0.000 0.330 133 c C 1.026 175.128 174.090 0.020 0.000 1.435 133 c CA -0.040 56.292 56.329 0.006 0.000 1.712 133 c CB -1.787 40.696 42.510 -0.045 0.000 2.741 133 c HN 0.571 nan 8.230 nan 0.000 0.562 134 S N 2.058 117.770 115.700 0.020 0.000 3.587 134 S HA -0.186 4.284 4.470 -0.000 0.000 0.337 134 S C 0.179 174.806 174.600 0.045 0.000 1.119 134 S CA 1.114 59.328 58.200 0.022 0.000 0.976 134 S CB -1.138 62.067 63.200 0.009 0.000 0.922 134 S HN 0.869 nan 8.310 nan 0.000 0.503 135 D N -0.980 119.458 120.400 0.064 0.000 2.837 135 D HA -0.156 4.484 4.640 -0.000 0.000 0.230 135 D C 0.138 176.493 176.300 0.091 0.000 1.152 135 D CA 1.632 55.675 54.000 0.071 0.000 0.736 135 D CB -1.271 39.555 40.800 0.043 0.000 1.084 135 D HN 0.653 nan 8.370 nan 0.000 0.429 136 S N -1.848 113.929 115.700 0.130 0.000 3.359 136 S HA 0.829 5.299 4.470 -0.000 0.000 0.323 136 S C -1.598 173.189 174.600 0.312 0.000 1.143 136 S CA -0.621 57.684 58.200 0.175 0.000 0.989 136 S CB 1.796 65.074 63.200 0.131 0.000 1.375 136 S HN 0.093 nan 8.310 nan 0.000 0.728 137 F N -0.199 119.801 119.950 0.083 0.000 2.779 137 F HA 0.584 5.111 4.527 0.000 0.000 0.316 137 F C -1.670 174.186 175.800 0.093 0.000 1.164 137 F CA -1.133 56.914 58.000 0.079 0.000 0.924 137 F CB 0.516 39.661 39.000 0.243 0.000 1.348 137 F HN 0.644 nan 8.300 nan 0.000 0.467 138 Y N 2.918 122.996 120.300 -0.370 0.000 2.683 138 Y HA 0.161 4.711 4.550 -0.000 0.000 0.340 138 Y C 1.469 177.519 175.900 0.251 0.000 1.245 138 Y CA 0.087 58.117 58.100 -0.116 0.000 1.485 138 Y CB 0.341 38.646 38.460 -0.257 0.000 1.328 138 Y HN 0.269 nan 8.280 nan 0.000 0.603 139 R N 0.223 120.929 120.500 0.343 0.000 2.297 139 R HA 0.049 4.389 4.340 -0.000 0.000 0.197 139 R C 1.156 177.576 176.300 0.200 0.000 0.943 139 R CA 0.367 56.613 56.100 0.243 0.000 1.038 139 R CB -0.345 29.938 30.300 -0.028 0.000 0.957 139 R HN 0.507 nan 8.270 nan 0.000 0.484 140 S N 0.052 115.938 115.700 0.311 0.000 2.517 140 S HA 0.300 4.770 4.470 -0.000 0.000 0.214 140 S C 0.663 175.566 174.600 0.503 0.000 0.991 140 S CA 0.305 58.670 58.200 0.275 0.000 0.906 140 S CB 0.319 63.576 63.200 0.095 0.000 0.789 140 S HN 0.142 nan 8.310 nan 0.000 0.513 141 M N 0.566 120.566 119.600 0.667 0.000 2.618 141 M HA 0.515 4.995 4.480 -0.000 0.000 0.281 141 M C -1.179 175.566 176.300 0.742 0.000 1.267 141 M CA -0.788 54.919 55.300 0.679 0.000 0.845 141 M CB 1.678 34.602 32.600 0.540 0.000 1.732 141 M HN -0.263 nan 8.290 nan 0.000 0.461 142 R N 0.897 121.684 120.500 0.477 0.000 2.494 142 R HA 0.324 4.664 4.340 -0.000 0.000 0.305 142 R C -1.564 174.850 176.300 0.191 0.000 0.959 142 R CA -0.377 55.862 56.100 0.231 0.000 0.864 142 R CB 1.696 31.918 30.300 -0.129 0.000 1.159 142 R HN 0.753 nan 8.270 nan 0.000 0.446 143 W N 6.716 127.901 121.300 -0.192 0.000 2.497 143 W HA 0.217 4.877 4.660 -0.000 0.000 0.354 143 W C -0.741 175.631 176.519 -0.244 0.000 1.111 143 W CA -1.108 56.031 57.345 -0.345 0.000 1.510 143 W CB -0.157 28.781 29.460 -0.870 0.000 1.466 143 W HN 0.434 nan 8.180 nan 0.000 0.409 144 L N 7.027 128.363 121.223 0.189 0.000 2.367 144 L HA 0.281 4.621 4.340 -0.000 0.000 0.275 144 L C 1.082 178.120 176.870 0.281 0.000 1.129 144 L CA 0.246 55.103 54.840 0.027 0.000 0.839 144 L CB 0.398 42.341 42.059 -0.193 0.000 1.133 144 L HN 0.340 nan 8.230 nan 0.000 0.453 145 T N -0.999 113.580 114.554 0.042 0.000 2.838 145 T HA 0.269 4.619 4.350 -0.000 0.000 0.292 145 T C -0.543 174.147 174.700 -0.015 0.000 1.113 145 T CA -0.992 61.137 62.100 0.049 0.000 1.008 145 T CB 1.769 70.475 68.868 -0.270 0.000 1.259 145 T HN 0.521 nan 8.240 nan 0.000 0.520 146 Q N 1.098 120.936 119.800 0.063 0.000 2.386 146 Q HA 0.169 4.509 4.340 -0.000 0.000 0.282 146 Q C -0.928 175.017 176.000 -0.090 0.000 1.050 146 Q CA 0.284 56.107 55.803 0.032 0.000 0.918 146 Q CB 0.585 29.363 28.738 0.067 0.000 1.266 146 Q HN 0.816 nan 8.270 nan 0.000 0.423 147 K N 3.167 123.513 120.400 -0.089 0.000 2.507 147 K HA 0.215 4.535 4.320 -0.000 0.000 0.252 147 K C -0.855 175.708 176.600 -0.061 0.000 0.943 147 K CA -0.442 55.785 56.287 -0.099 0.000 0.808 147 K CB 0.674 33.104 32.500 -0.116 0.000 1.142 147 K HN 0.805 nan 8.250 nan 0.000 0.426 148 N N 3.707 122.372 118.700 -0.058 0.000 2.754 148 N HA -0.200 4.540 4.740 -0.000 0.000 0.248 148 N C -1.021 174.475 175.510 -0.024 0.000 1.093 148 N CA 1.001 54.027 53.050 -0.039 0.000 0.699 148 N CB -1.239 37.229 38.487 -0.031 0.000 1.016 148 N HN 0.955 nan 8.380 nan 0.000 0.552 149 N N -2.315 116.370 118.700 -0.025 0.000 2.735 149 N HA -0.216 4.524 4.740 -0.000 0.000 0.248 149 N C -0.205 175.316 175.510 0.019 0.000 1.083 149 N CA 1.463 54.509 53.050 -0.008 0.000 0.703 149 N CB -1.063 37.417 38.487 -0.010 0.000 1.005 149 N HN 0.766 nan 8.380 nan 0.000 0.550 150 A N 0.009 122.847 122.820 0.030 0.000 2.520 150 A HA 0.666 4.986 4.320 -0.000 0.000 0.298 150 A C -1.418 176.233 177.584 0.112 0.000 1.051 150 A CA -0.567 51.509 52.037 0.065 0.000 0.690 150 A CB 1.605 20.627 19.000 0.035 0.000 1.281 150 A HN 0.270 nan 8.150 nan 0.000 0.402 151 Y N 2.673 122.989 120.300 0.027 0.000 2.563 151 Y HA 0.435 4.985 4.550 -0.000 0.000 0.351 151 Y C -2.740 173.188 175.900 0.047 0.000 1.087 151 Y CA -1.770 56.358 58.100 0.046 0.000 1.272 151 Y CB 1.252 39.760 38.460 0.079 0.000 1.095 151 Y HN 0.562 nan 8.280 nan 0.000 0.620 152 P HA 0.090 nan 4.420 nan 0.000 0.272 152 P C -0.610 176.827 177.300 0.229 0.000 1.240 152 P CA -0.227 62.968 63.100 0.159 0.000 0.791 152 P CB 0.891 32.633 31.700 0.070 0.000 0.978 153 I N 1.814 122.485 120.570 0.168 0.000 2.662 153 I HA -0.048 4.122 4.170 -0.000 0.000 0.285 153 I C 0.821 177.025 176.117 0.145 0.000 1.161 153 I CA 0.797 62.195 61.300 0.164 0.000 1.415 153 I CB -0.476 37.579 38.000 0.092 0.000 1.385 153 I HN 0.141 nan 8.210 nan 0.000 0.552 154 Q N 5.572 125.489 119.800 0.195 0.000 2.274 154 Q HA 0.303 4.643 4.340 -0.000 0.000 0.256 154 Q C -0.580 175.494 176.000 0.123 0.000 0.927 154 Q CA -0.214 55.698 55.803 0.182 0.000 0.939 154 Q CB 1.671 30.575 28.738 0.276 0.000 1.201 154 Q HN 0.445 nan 8.270 nan 0.000 0.426 155 D N 1.584 122.015 120.400 0.051 0.000 2.402 155 D HA 0.501 5.141 4.640 -0.000 0.000 0.252 155 D C -1.576 174.662 176.300 -0.102 0.000 1.294 155 D CA -0.270 53.724 54.000 -0.010 0.000 0.948 155 D CB 1.022 41.819 40.800 -0.005 0.000 1.202 155 D HN 0.516 nan 8.370 nan 0.000 0.561 156 A N 3.447 126.146 122.820 -0.201 0.000 2.374 156 A HA 0.753 5.073 4.320 -0.000 0.000 0.317 156 A C -0.532 176.986 177.584 -0.110 0.000 1.094 156 A CA -0.620 51.194 52.037 -0.372 0.000 0.765 156 A CB 1.616 19.980 19.000 -1.060 0.000 1.268 156 A HN 0.501 nan 8.150 nan 0.000 0.438 157 Q N -0.225 119.649 119.800 0.123 0.000 2.413 157 Q HA 0.589 4.929 4.340 -0.000 0.000 0.276 157 Q C -2.073 174.175 176.000 0.413 0.000 1.099 157 Q CA -0.593 55.368 55.803 0.264 0.000 0.814 157 Q CB 2.914 31.703 28.738 0.085 0.000 1.379 157 Q HN 0.711 nan 8.270 nan 0.000 0.436 158 Y N 0.127 120.479 120.300 0.087 0.000 2.401 158 Y HA 0.345 4.895 4.550 0.000 0.000 0.330 158 Y C -1.465 174.362 175.900 -0.122 0.000 1.071 158 Y CA -0.347 57.686 58.100 -0.112 0.000 1.049 158 Y CB 1.928 40.114 38.460 -0.458 0.000 1.239 158 Y HN 0.515 nan 8.280 nan 0.000 0.437 159 T N 5.642 119.737 114.554 -0.765 0.000 2.771 159 T HA 0.174 4.524 4.350 -0.000 0.000 0.281 159 T C -0.638 173.583 174.700 -0.798 0.000 0.982 159 T CA -0.710 61.049 62.100 -0.568 0.000 0.978 159 T CB 0.463 69.144 68.868 -0.312 0.000 0.930 159 T HN 0.565 nan 8.240 nan 0.000 0.447 160 N N 3.370 121.806 118.700 -0.441 0.000 2.399 160 N HA 0.070 4.810 4.740 -0.000 0.000 0.259 160 N C 0.039 175.455 175.510 -0.158 0.000 1.160 160 N CA -0.115 52.790 53.050 -0.241 0.000 0.946 160 N CB 0.083 38.554 38.487 -0.026 0.000 1.156 160 N HN 0.424 nan 8.380 nan 0.000 0.489 161 N N 2.931 121.539 118.700 -0.153 0.000 2.282 161 N HA 0.130 4.870 4.740 -0.000 0.000 0.240 161 N C 0.459 175.948 175.510 -0.036 0.000 1.182 161 N CA -0.194 52.802 53.050 -0.089 0.000 0.874 161 N CB 0.560 38.984 38.487 -0.105 0.000 1.126 161 N HN 0.382 nan 8.380 nan 0.000 0.516 162 R N -0.059 120.437 120.500 -0.006 0.000 2.297 162 R HA 0.127 4.467 4.340 -0.000 0.000 0.197 162 R C 1.167 177.477 176.300 0.017 0.000 0.943 162 R CA 0.395 56.507 56.100 0.020 0.000 1.038 162 R CB -0.168 30.164 30.300 0.054 0.000 0.957 162 R HN 0.333 nan 8.270 nan 0.000 0.484 163 G N 1.152 109.959 108.800 0.012 0.000 2.184 163 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.264 163 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.264 163 G C 0.153 175.067 174.900 0.023 0.000 0.975 163 G CA 0.563 45.670 45.100 0.012 0.000 0.642 163 G HN 0.325 nan 8.290 nan 0.000 0.536 164 K N 0.192 120.615 120.400 0.038 0.000 2.426 164 K HA 0.575 4.895 4.320 -0.000 0.000 0.251 164 K C -0.138 176.509 176.600 0.078 0.000 0.941 164 K CA -0.582 55.735 56.287 0.050 0.000 0.808 164 K CB 1.832 34.359 32.500 0.045 0.000 1.265 164 K HN 0.095 nan 8.250 nan 0.000 0.432 165 S N 1.439 117.193 115.700 0.091 0.000 2.568 165 S HA 0.215 4.685 4.470 -0.000 0.000 0.282 165 S C 0.149 174.847 174.600 0.163 0.000 1.338 165 S CA -0.117 58.161 58.200 0.130 0.000 1.045 165 S CB 0.146 63.425 63.200 0.132 0.000 0.873 165 S HN 0.316 nan 8.310 nan 0.000 0.516 166 I N 2.835 123.536 120.570 0.220 0.000 2.418 166 I HA 0.265 4.435 4.170 -0.000 0.000 0.287 166 I C -0.696 175.635 176.117 0.356 0.000 1.008 166 I CA -0.805 60.650 61.300 0.258 0.000 1.104 166 I CB 1.553 39.698 38.000 0.242 0.000 1.264 166 I HN 0.385 nan 8.210 nan 0.000 0.438 167 L N 8.960 130.368 121.223 0.309 0.000 2.313 167 L HA 0.456 4.796 4.340 -0.000 0.000 0.282 167 L C -0.766 176.306 176.870 0.337 0.000 1.092 167 L CA 0.357 55.373 54.840 0.294 0.000 0.831 167 L CB -0.005 42.191 42.059 0.228 0.000 1.159 167 L HN 0.427 nan 8.230 nan 0.000 0.442 168 F N 3.714 123.817 119.950 0.254 0.000 2.579 168 F HA 0.903 5.430 4.527 0.000 0.000 0.324 168 F C -0.889 175.100 175.800 0.315 0.000 1.058 168 F CA -1.260 56.873 58.000 0.222 0.000 0.944 168 F CB 1.423 40.542 39.000 0.198 0.000 1.245 168 F HN 0.314 nan 8.300 nan 0.000 0.477 169 M N 2.525 122.361 119.600 0.394 0.000 2.591 169 M HA 0.606 5.086 4.480 -0.000 0.000 0.306 169 M C -1.306 175.361 176.300 0.611 0.000 1.190 169 M CA -0.622 54.834 55.300 0.261 0.000 0.889 169 M CB 2.017 34.417 32.600 -0.333 0.000 1.728 169 M HN 0.941 nan 8.290 nan 0.000 0.458 170 W N -0.360 121.146 121.300 0.344 0.000 2.959 170 W HA 0.907 5.567 4.660 0.000 0.000 0.358 170 W C -1.298 175.375 176.519 0.256 0.000 1.228 170 W CA -1.038 56.484 57.345 0.296 0.000 1.183 170 W CB 0.642 30.257 29.460 0.259 0.000 1.467 170 W HN 0.895 nan 8.180 nan 0.000 0.578 171 G N 0.974 109.932 108.800 0.264 0.000 2.695 171 G HA2 0.700 4.660 3.960 -0.000 0.000 0.290 171 G HA3 0.700 4.660 3.960 -0.000 0.000 0.290 171 G C -2.335 172.515 174.900 -0.083 0.000 1.410 171 G CA -1.088 43.976 45.100 -0.061 0.000 0.844 171 G HN 0.541 nan 8.290 nan 0.000 0.478 172 I N 1.504 121.929 120.570 -0.243 0.000 2.439 172 I HA 0.272 4.442 4.170 -0.000 0.000 0.285 172 I C -0.495 175.294 176.117 -0.547 0.000 1.021 172 I CA -1.062 60.040 61.300 -0.330 0.000 1.091 172 I CB 1.309 39.158 38.000 -0.252 0.000 1.242 172 I HN 0.536 nan 8.210 nan 0.000 0.439 173 N N 5.840 124.220 118.700 -0.532 0.000 2.514 173 N HA 0.183 4.923 4.740 -0.000 0.000 0.277 173 N C -0.756 174.465 175.510 -0.481 0.000 1.126 173 N CA 0.148 52.912 53.050 -0.476 0.000 0.978 173 N CB 0.617 38.903 38.487 -0.335 0.000 1.106 173 N HN 0.337 nan 8.380 nan 0.000 0.461 174 H N 3.460 122.538 119.070 0.013 0.000 2.786 174 H HA 0.336 4.892 4.556 -0.000 0.000 0.284 174 H C -2.277 173.138 175.328 0.145 0.000 1.104 174 H CA -1.627 54.463 56.048 0.070 0.000 1.339 174 H CB 0.856 30.649 29.762 0.050 0.000 1.427 174 H HN 0.528 nan 8.280 nan 0.000 0.497 175 P HA -0.006 nan 4.420 nan 0.000 0.269 175 P C -1.611 175.814 177.300 0.207 0.000 1.215 175 P CA -1.063 62.192 63.100 0.259 0.000 0.780 175 P CB 1.010 32.859 31.700 0.250 0.000 0.898 176 P HA -0.029 nan 4.420 nan 0.000 0.227 176 P C 0.048 177.399 177.300 0.084 0.000 1.161 176 P CA 1.170 64.354 63.100 0.140 0.000 0.788 176 P CB 0.265 32.068 31.700 0.172 0.000 0.822 177 T N -4.811 109.797 114.554 0.090 0.000 2.864 177 T HA 0.322 4.672 4.350 -0.000 0.000 0.299 177 T C 0.458 175.198 174.700 0.067 0.000 1.166 177 T CA -0.631 61.505 62.100 0.060 0.000 1.007 177 T CB 1.557 70.451 68.868 0.042 0.000 1.219 177 T HN -0.305 nan 8.240 nan 0.000 0.506 178 D N 0.962 121.392 120.400 0.050 0.000 2.224 178 D HA -0.070 4.570 4.640 -0.000 0.000 0.205 178 D C 2.278 178.603 176.300 0.043 0.000 0.965 178 D CA 1.977 56.007 54.000 0.050 0.000 0.852 178 D CB -0.137 40.685 40.800 0.036 0.000 0.947 178 D HN 0.850 nan 8.370 nan 0.000 0.494 179 T N -1.014 113.559 114.554 0.031 0.000 2.777 179 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 179 T C 2.266 176.973 174.700 0.012 0.000 1.040 179 T CA 0.815 62.925 62.100 0.017 0.000 1.141 179 T CB -0.725 68.149 68.868 0.011 0.000 0.868 179 T HN -0.070 nan 8.240 nan 0.000 0.444 180 V N 2.094 122.025 119.914 0.028 0.000 2.427 180 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 180 V C 2.929 179.031 176.094 0.014 0.000 1.051 180 V CA 2.054 64.366 62.300 0.019 0.000 1.048 180 V CB -1.009 30.856 31.823 0.070 0.000 0.666 180 V HN 0.471 nan 8.190 nan 0.000 0.456 181 Q N 1.446 121.296 119.800 0.084 0.000 2.002 181 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 181 Q C 2.346 178.407 176.000 0.101 0.000 0.988 181 Q CA 3.236 59.137 55.803 0.163 0.000 0.843 181 Q CB -0.917 27.919 28.738 0.164 0.000 0.908 181 Q HN 0.746 nan 8.270 nan 0.000 0.420 182 T N -1.112 113.475 114.554 0.054 0.000 2.746 182 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 182 T C 1.818 176.503 174.700 -0.025 0.000 1.039 182 T CA 1.316 63.433 62.100 0.029 0.000 1.142 182 T CB -0.712 68.169 68.868 0.021 0.000 0.866 182 T HN 0.356 nan 8.240 nan 0.000 0.444 183 N N 1.291 119.960 118.700 -0.052 0.000 2.137 183 N HA -0.053 4.687 4.740 -0.000 0.000 0.190 183 N C 1.839 177.243 175.510 -0.177 0.000 1.017 183 N CA 1.363 54.357 53.050 -0.092 0.000 0.859 183 N CB -0.290 38.146 38.487 -0.084 0.000 1.002 183 N HN 0.494 nan 8.380 nan 0.000 0.428 184 L N -1.376 119.661 121.223 -0.311 0.000 2.253 184 L HA -0.006 4.334 4.340 -0.000 0.000 0.205 184 L C 0.965 177.440 176.870 -0.658 0.000 1.078 184 L CA 0.580 55.051 54.840 -0.615 0.000 0.805 184 L CB -0.106 41.346 42.059 -1.010 0.000 0.963 184 L HN 0.134 nan 8.230 nan 0.000 0.459 185 Y N -1.917 118.390 120.300 0.012 0.000 2.500 185 Y HA 0.165 4.715 4.550 -0.000 0.000 0.246 185 Y C 1.287 177.159 175.900 -0.047 0.000 1.146 185 Y CA 0.049 58.111 58.100 -0.063 0.000 1.230 185 Y CB 0.600 38.921 38.460 -0.231 0.000 1.214 185 Y HN 0.014 nan 8.280 nan 0.000 0.526 186 T N -0.000 114.597 114.554 0.073 0.000 9.266 186 T HA -0.277 4.073 4.350 -0.000 0.000 0.342 186 T C 0.292 175.022 174.700 0.050 0.000 1.919 186 T CA 1.811 63.947 62.100 0.060 0.000 2.973 186 T CB -1.066 67.856 68.868 0.091 0.000 2.373 186 T HN 0.643 nan 8.240 nan 0.000 1.071 187 R N 0.167 120.702 120.500 0.057 0.000 2.774 187 R HA 0.703 5.043 4.340 -0.000 0.000 0.272 187 R C 0.742 177.071 176.300 0.048 0.000 1.000 187 R CA -0.267 55.855 56.100 0.036 0.000 0.906 187 R CB 0.919 31.225 30.300 0.009 0.000 1.227 187 R HN 0.165 nan 8.270 nan 0.000 0.468 188 T N -3.554 111.022 114.554 0.035 0.000 3.044 188 T HA 0.053 4.403 4.350 -0.000 0.000 0.250 188 T C -0.003 174.709 174.700 0.019 0.000 1.081 188 T CA 0.338 62.464 62.100 0.042 0.000 1.040 188 T CB -0.049 68.843 68.868 0.040 0.000 0.962 188 T HN 0.598 nan 8.240 nan 0.000 0.506 189 D N 2.465 122.866 120.400 0.001 0.000 2.461 189 D HA 0.418 5.058 4.640 -0.000 0.000 0.240 189 D C -0.264 176.014 176.300 -0.036 0.000 1.094 189 D CA -0.293 53.701 54.000 -0.009 0.000 0.868 189 D CB 1.176 41.975 40.800 -0.001 0.000 1.062 189 D HN 0.387 nan 8.370 nan 0.000 0.530 190 T N -0.160 114.357 114.554 -0.060 0.000 2.930 190 T HA 0.784 5.134 4.350 -0.000 0.000 0.290 190 T C -0.291 174.370 174.700 -0.065 0.000 1.052 190 T CA -0.711 61.329 62.100 -0.099 0.000 1.017 190 T CB 1.897 70.639 68.868 -0.210 0.000 1.137 190 T HN 0.110 nan 8.240 nan 0.000 0.511 191 T N 1.737 116.255 114.554 -0.061 0.000 2.937 191 T HA 0.599 4.949 4.350 -0.000 0.000 0.297 191 T C -0.875 173.817 174.700 -0.014 0.000 0.991 191 T CA -0.557 61.528 62.100 -0.024 0.000 0.990 191 T CB 1.653 70.510 68.868 -0.018 0.000 0.991 191 T HN 0.809 nan 8.240 nan 0.000 0.440 192 T N 2.753 117.328 114.554 0.034 0.000 2.841 192 T HA 0.723 5.073 4.350 -0.000 0.000 0.283 192 T C -0.409 174.366 174.700 0.125 0.000 1.000 192 T CA -0.818 61.321 62.100 0.065 0.000 0.977 192 T CB 1.364 70.273 68.868 0.067 0.000 0.979 192 T HN 0.670 nan 8.240 nan 0.000 0.446 193 S N 1.271 117.006 115.700 0.059 0.000 2.538 193 S HA 0.758 5.228 4.470 -0.000 0.000 0.288 193 S C -0.997 173.585 174.600 -0.031 0.000 1.108 193 S CA -0.764 57.450 58.200 0.024 0.000 0.971 193 S CB 1.474 64.661 63.200 -0.021 0.000 1.041 193 S HN 0.423 nan 8.310 nan 0.000 0.483 194 V N 3.054 122.926 119.914 -0.070 0.000 2.376 194 V HA 0.737 4.857 4.120 -0.000 0.000 0.287 194 V C 0.086 176.114 176.094 -0.111 0.000 1.015 194 V CA -0.215 61.948 62.300 -0.230 0.000 0.834 194 V CB 0.969 32.345 31.823 -0.745 0.000 1.001 194 V HN 1.175 nan 8.190 nan 0.000 0.428 195 T N 0.878 115.396 114.554 -0.059 0.000 2.906 195 T HA 0.917 5.267 4.350 -0.000 0.000 0.295 195 T C -0.245 174.463 174.700 0.013 0.000 1.075 195 T CA -0.173 61.920 62.100 -0.011 0.000 1.005 195 T CB 2.504 71.364 68.868 -0.015 0.000 1.136 195 T HN 0.781 nan 8.240 nan 0.000 0.498 196 T N -0.952 113.624 114.554 0.038 0.000 2.618 196 T HA 0.525 4.875 4.350 -0.000 0.000 0.286 196 T C 0.385 175.106 174.700 0.035 0.000 1.027 196 T CA -0.635 61.491 62.100 0.044 0.000 1.063 196 T CB 1.060 69.986 68.868 0.096 0.000 1.440 196 T HN 0.441 nan 8.240 nan 0.000 0.505 197 E N 0.347 120.567 120.200 0.034 0.000 2.268 197 E HA 0.039 4.389 4.350 -0.000 0.000 0.195 197 E C 1.019 177.638 176.600 0.032 0.000 0.995 197 E CA 1.093 57.508 56.400 0.025 0.000 0.836 197 E CB -0.016 29.697 29.700 0.021 0.000 0.763 197 E HN 0.527 nan 8.360 nan 0.000 0.491 198 D N -0.637 119.792 120.400 0.049 0.000 2.431 198 D HA 0.127 4.767 4.640 -0.000 0.000 0.227 198 D C 0.853 177.182 176.300 0.048 0.000 1.030 198 D CA 0.125 54.154 54.000 0.049 0.000 0.897 198 D CB 0.599 41.436 40.800 0.063 0.000 1.058 198 D HN 0.242 nan 8.370 nan 0.000 0.500 199 I N -1.247 119.361 120.570 0.064 0.000 2.648 199 I HA 0.582 4.752 4.170 -0.000 0.000 0.304 199 I C -0.707 175.427 176.117 0.029 0.000 1.009 199 I CA -0.829 60.505 61.300 0.056 0.000 1.114 199 I CB 1.931 39.993 38.000 0.102 0.000 1.293 199 I HN -0.342 nan 8.210 nan 0.000 0.449 200 N N 3.741 122.442 118.700 0.002 0.000 2.726 200 N HA 0.294 5.034 4.740 -0.000 0.000 0.253 200 N C -1.433 174.031 175.510 -0.076 0.000 1.530 200 N CA -0.552 52.480 53.050 -0.030 0.000 0.772 200 N CB 0.785 39.253 38.487 -0.031 0.000 1.220 200 N HN 0.544 nan 8.380 nan 0.000 0.508 201 R N 0.657 121.107 120.500 -0.085 0.000 2.368 201 R HA 0.526 4.866 4.340 -0.000 0.000 0.302 201 R C -0.287 175.794 176.300 -0.365 0.000 1.002 201 R CA -0.324 55.639 56.100 -0.229 0.000 0.929 201 R CB 1.326 31.603 30.300 -0.038 0.000 1.073 201 R HN 0.541 nan 8.270 nan 0.000 0.464 202 T N -0.473 113.685 114.554 -0.660 0.000 2.900 202 T HA 0.747 5.097 4.350 -0.000 0.000 0.295 202 T C -0.587 173.601 174.700 -0.853 0.000 1.044 202 T CA -0.687 61.114 62.100 -0.499 0.000 0.995 202 T CB 1.160 69.885 68.868 -0.239 0.000 1.072 202 T HN 0.315 nan 8.240 nan 0.000 0.473 203 F N 0.251 120.179 119.950 -0.036 0.000 2.588 203 F HA 0.714 5.241 4.527 -0.000 0.000 0.310 203 F C 0.060 175.852 175.800 -0.013 0.000 1.082 203 F CA -1.103 56.889 58.000 -0.013 0.000 0.929 203 F CB 2.351 41.348 39.000 -0.006 0.000 1.254 203 F HN 0.349 nan 8.300 nan 0.000 0.455 204 K N 2.485 123.003 120.400 0.197 0.000 2.371 204 K HA 0.523 4.843 4.320 -0.000 0.000 0.251 204 K C -2.876 173.824 176.600 0.166 0.000 0.934 204 K CA -1.696 54.660 56.287 0.114 0.000 0.798 204 K CB 2.704 35.245 32.500 0.070 0.000 1.204 204 K HN 0.322 nan 8.250 nan 0.000 0.427 205 P HA 0.334 nan 4.420 nan 0.000 0.279 205 P C -0.741 176.688 177.300 0.214 0.000 1.252 205 P CA -0.585 62.621 63.100 0.176 0.000 0.811 205 P CB 1.110 32.814 31.700 0.007 0.000 1.035 206 V N 3.007 123.117 119.914 0.327 0.000 2.439 206 V HA 0.145 4.265 4.120 -0.000 0.000 0.277 206 V C 0.243 176.419 176.094 0.137 0.000 1.008 206 V CA -0.576 61.806 62.300 0.137 0.000 0.846 206 V CB 0.901 32.730 31.823 0.010 0.000 1.031 206 V HN 0.383 nan 8.190 nan 0.000 0.441 207 I N 3.700 124.341 120.570 0.119 0.000 2.754 207 I HA 0.694 4.864 4.170 -0.000 0.000 0.285 207 I C 1.004 177.165 176.117 0.073 0.000 1.166 207 I CA 0.939 62.306 61.300 0.113 0.000 1.417 207 I CB 0.816 38.874 38.000 0.098 0.000 1.382 207 I HN 0.791 nan 8.210 nan 0.000 0.588 208 G N 5.940 114.785 108.800 0.075 0.000 2.352 208 G HA2 0.273 4.233 3.960 -0.000 0.000 0.303 208 G HA3 0.273 4.233 3.960 -0.000 0.000 0.303 208 G C -3.288 171.640 174.900 0.047 0.000 1.593 208 G CA -1.006 44.119 45.100 0.041 0.000 0.963 208 G HN 0.436 nan 8.290 nan 0.000 0.685 209 P HA 0.545 nan 4.420 nan 0.000 0.287 209 P C -0.384 176.944 177.300 0.046 0.000 1.281 209 P CA -0.257 62.841 63.100 -0.004 0.000 0.781 209 P CB 1.621 33.185 31.700 -0.227 0.000 0.903 210 R N 4.014 124.598 120.500 0.140 0.000 2.607 210 R HA 0.568 4.908 4.340 -0.000 0.000 0.261 210 R C -2.072 174.355 176.300 0.212 0.000 1.051 210 R CA -2.170 54.003 56.100 0.121 0.000 1.110 210 R CB -0.984 29.367 30.300 0.086 0.000 1.158 210 R HN 0.325 nan 8.270 nan 0.000 0.543 211 P HA -0.005 nan 4.420 nan 0.000 0.267 211 P C -0.489 176.837 177.300 0.044 0.000 1.200 211 P CA 0.095 63.262 63.100 0.113 0.000 0.772 211 P CB 0.411 32.140 31.700 0.048 0.000 0.855 212 L N 2.411 123.606 121.223 -0.047 0.000 2.540 212 L HA 0.097 4.437 4.340 -0.000 0.000 0.276 212 L C -0.089 176.701 176.870 -0.133 0.000 1.212 212 L CA 0.475 55.179 54.840 -0.226 0.000 0.893 212 L CB 0.032 41.943 42.059 -0.247 0.000 1.138 212 L HN 0.115 nan 8.230 nan 0.000 0.491 213 V N 3.839 123.660 119.914 -0.154 0.000 2.612 213 V HA 0.252 4.372 4.120 -0.000 0.000 0.301 213 V C -0.135 175.874 176.094 -0.141 0.000 1.059 213 V CA -0.885 61.346 62.300 -0.115 0.000 0.886 213 V CB 1.636 33.405 31.823 -0.089 0.000 1.007 213 V HN 0.899 nan 8.190 nan 0.000 0.426 214 N N 3.416 122.050 118.700 -0.111 0.000 2.735 214 N HA -0.207 4.533 4.740 -0.000 0.000 0.248 214 N C 1.145 176.584 175.510 -0.118 0.000 1.083 214 N CA 1.525 54.513 53.050 -0.104 0.000 0.703 214 N CB -0.996 37.425 38.487 -0.110 0.000 1.005 214 N HN 1.720 nan 8.380 nan 0.000 0.550 215 G N -1.207 107.516 108.800 -0.129 0.000 2.179 215 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 215 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 215 G C -0.089 174.707 174.900 -0.173 0.000 1.010 215 G CA 0.793 45.811 45.100 -0.136 0.000 0.736 215 G HN 0.479 nan 8.290 nan 0.000 0.513 216 L N -1.545 119.542 121.223 -0.227 0.000 2.370 216 L HA 0.587 4.927 4.340 -0.000 0.000 0.266 216 L C 0.900 177.624 176.870 -0.243 0.000 1.002 216 L CA -1.368 53.347 54.840 -0.208 0.000 0.818 216 L CB 1.757 43.668 42.059 -0.246 0.000 1.325 216 L HN 0.030 nan 8.230 nan 0.000 0.418 217 H N 0.947 120.021 119.070 0.006 0.000 2.654 217 H HA 0.174 4.730 4.556 -0.000 0.000 0.264 217 H C 0.818 176.184 175.328 0.064 0.000 0.954 217 H CA 0.368 56.432 56.048 0.028 0.000 1.199 217 H CB 1.065 30.850 29.762 0.039 0.000 1.446 217 H HN 0.734 nan 8.280 nan 0.000 0.516 218 G N 0.709 109.635 108.800 0.209 0.000 2.580 218 G HA2 0.450 4.410 3.960 -0.000 0.000 0.278 218 G HA3 0.450 4.410 3.960 -0.000 0.000 0.278 218 G C 0.055 175.116 174.900 0.268 0.000 1.212 218 G CA -0.394 44.871 45.100 0.276 0.000 0.939 218 G HN 0.051 nan 8.290 nan 0.000 0.513 219 R N -1.347 119.371 120.500 0.364 0.000 2.764 219 R HA 0.506 4.846 4.340 -0.000 0.000 0.270 219 R C -1.400 175.045 176.300 0.240 0.000 1.014 219 R CA -0.757 55.543 56.100 0.333 0.000 0.904 219 R CB 1.895 32.313 30.300 0.196 0.000 1.236 219 R HN 0.450 nan 8.270 nan 0.000 0.466 220 I N 1.409 122.003 120.570 0.040 0.000 2.512 220 I HA 0.187 4.357 4.170 -0.000 0.000 0.287 220 I C -0.940 174.794 176.117 -0.640 0.000 1.069 220 I CA -0.784 60.266 61.300 -0.417 0.000 1.056 220 I CB 2.393 39.959 38.000 -0.724 0.000 1.229 220 I HN 0.245 nan 8.210 nan 0.000 0.429 221 D N 6.193 126.330 120.400 -0.437 0.000 2.295 221 D HA 0.275 4.915 4.640 -0.000 0.000 0.248 221 D C -0.856 174.964 176.300 -0.801 0.000 1.154 221 D CA 0.315 54.044 54.000 -0.452 0.000 0.857 221 D CB 0.772 41.513 40.800 -0.097 0.000 1.117 221 D HN 0.180 nan 8.370 nan 0.000 0.468 222 Y N 1.595 121.521 120.300 -0.623 0.000 2.334 222 Y HA 0.432 4.982 4.550 -0.000 0.000 0.328 222 Y C -0.112 175.257 175.900 -0.885 0.000 1.130 222 Y CA -0.577 57.146 58.100 -0.628 0.000 1.163 222 Y CB 0.928 38.989 38.460 -0.665 0.000 1.207 222 Y HN 0.287 nan 8.280 nan 0.000 0.471 223 Y N 0.943 121.008 120.300 -0.392 0.000 2.638 223 Y HA 0.530 5.080 4.550 0.000 0.000 0.339 223 Y C -0.728 174.788 175.900 -0.640 0.000 1.084 223 Y CA -1.743 55.912 58.100 -0.742 0.000 1.068 223 Y CB 2.055 39.564 38.460 -1.585 0.000 1.294 223 Y HN 0.684 nan 8.280 nan 0.000 0.480 224 W N -0.384 120.586 121.300 -0.550 0.000 3.066 224 W HA 0.798 5.458 4.660 0.000 0.000 0.330 224 W C -1.680 174.684 176.519 -0.258 0.000 1.253 224 W CA -1.079 56.038 57.345 -0.380 0.000 1.187 224 W CB 1.495 30.826 29.460 -0.215 0.000 1.434 224 W HN 0.633 nan 8.180 nan 0.000 0.572 225 S N -0.111 115.465 115.700 -0.207 0.000 2.636 225 S HA 0.660 5.130 4.470 -0.000 0.000 0.266 225 S C -2.238 172.248 174.600 -0.189 0.000 1.147 225 S CA -0.458 57.563 58.200 -0.298 0.000 0.815 225 S CB 1.429 64.486 63.200 -0.238 0.000 1.119 225 S HN 0.557 nan 8.310 nan 0.000 0.470 226 V N 2.657 122.635 119.914 0.107 0.000 2.444 226 V HA 0.555 4.675 4.120 -0.000 0.000 0.294 226 V C -0.740 175.596 176.094 0.403 0.000 1.022 226 V CA -0.623 61.850 62.300 0.288 0.000 0.850 226 V CB 1.302 33.285 31.823 0.267 0.000 0.992 226 V HN 0.727 nan 8.190 nan 0.000 0.426 227 L N 6.479 128.021 121.223 0.531 0.000 2.283 227 L HA 0.422 4.762 4.340 -0.000 0.000 0.287 227 L C 0.437 177.443 176.870 0.226 0.000 1.073 227 L CA 0.307 55.373 54.840 0.377 0.000 0.822 227 L CB 0.271 42.505 42.059 0.293 0.000 1.186 227 L HN 0.557 nan 8.230 nan 0.000 0.436 228 K N 5.663 126.163 120.400 0.167 0.000 2.219 228 K HA 0.284 4.604 4.320 -0.000 0.000 0.258 228 K C -2.283 174.363 176.600 0.077 0.000 1.008 228 K CA -1.558 54.797 56.287 0.114 0.000 0.928 228 K CB 0.005 32.561 32.500 0.093 0.000 0.983 228 K HN 0.406 nan 8.250 nan 0.000 0.484 229 P HA -0.106 nan 4.420 nan 0.000 0.264 229 P C 0.564 177.870 177.300 0.009 0.000 1.183 229 P CA 1.098 64.216 63.100 0.029 0.000 0.763 229 P CB 0.462 32.178 31.700 0.026 0.000 0.807 230 G N 1.588 110.377 108.800 -0.018 0.000 2.304 230 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.252 230 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.252 230 G C 0.239 175.117 174.900 -0.036 0.000 1.014 230 G CA -0.211 44.870 45.100 -0.032 0.000 0.619 230 G HN 0.575 nan 8.290 nan 0.000 0.525 231 Q N 0.529 120.320 119.800 -0.015 0.000 2.417 231 Q HA 0.529 4.869 4.340 -0.000 0.000 0.241 231 Q C -0.338 175.633 176.000 -0.048 0.000 1.008 231 Q CA 0.591 56.389 55.803 -0.009 0.000 0.901 231 Q CB 0.756 29.516 28.738 0.037 0.000 1.259 231 Q HN 0.230 nan 8.270 nan 0.000 0.489 232 T N 1.764 116.295 114.554 -0.039 0.000 2.807 232 T HA 0.425 4.775 4.350 -0.000 0.000 0.279 232 T C -1.126 173.555 174.700 -0.031 0.000 0.993 232 T CA -0.627 61.437 62.100 -0.061 0.000 0.970 232 T CB 0.803 69.641 68.868 -0.051 0.000 0.950 232 T HN 0.301 nan 8.240 nan 0.000 0.441 233 L N 3.776 124.975 121.223 -0.040 0.000 2.295 233 L HA 0.744 5.084 4.340 -0.000 0.000 0.285 233 L C -0.221 176.687 176.870 0.063 0.000 1.035 233 L CA -0.392 54.410 54.840 -0.063 0.000 0.806 233 L CB 0.962 42.852 42.059 -0.282 0.000 1.214 233 L HN 0.590 nan 8.230 nan 0.000 0.426 234 R N 4.265 124.793 120.500 0.047 0.000 2.575 234 R HA 0.782 5.122 4.340 -0.000 0.000 0.293 234 R C -1.719 174.602 176.300 0.035 0.000 0.983 234 R CA -0.691 55.453 56.100 0.073 0.000 0.887 234 R CB 1.803 32.120 30.300 0.028 0.000 1.184 234 R HN 0.646 nan 8.270 nan 0.000 0.445 235 V N 1.035 120.967 119.914 0.029 0.000 2.604 235 V HA 0.720 4.840 4.120 -0.000 0.000 0.305 235 V C -0.689 175.399 176.094 -0.011 0.000 1.043 235 V CA -0.933 61.359 62.300 -0.014 0.000 0.888 235 V CB 1.872 33.697 31.823 0.005 0.000 0.995 235 V HN 0.777 nan 8.190 nan 0.000 0.429 236 R N 2.511 123.012 120.500 0.002 0.000 2.686 236 R HA 0.863 5.203 4.340 -0.000 0.000 0.283 236 R C -0.889 175.433 176.300 0.037 0.000 0.978 236 R CA -0.432 55.684 56.100 0.026 0.000 0.897 236 R CB 2.165 32.474 30.300 0.015 0.000 1.192 236 R HN 0.990 nan 8.270 nan 0.000 0.457 237 S N 0.969 116.712 115.700 0.072 0.000 2.558 237 S HA 0.198 4.668 4.470 -0.000 0.000 0.277 237 S C -1.398 173.275 174.600 0.122 0.000 1.143 237 S CA -0.850 57.384 58.200 0.057 0.000 0.865 237 S CB 1.019 64.243 63.200 0.039 0.000 1.102 237 S HN 0.819 nan 8.310 nan 0.000 0.454 238 N N 1.781 120.460 118.700 -0.034 0.000 2.365 238 N HA 0.426 5.166 4.740 -0.000 0.000 0.257 238 N C 0.137 175.241 175.510 -0.676 0.000 1.287 238 N CA 0.268 53.249 53.050 -0.115 0.000 0.882 238 N CB 0.820 39.284 38.487 -0.039 0.000 1.250 238 N HN 1.186 nan 8.380 nan 0.000 0.507 239 G N 0.323 108.637 108.800 -0.809 0.000 2.312 239 G HA2 0.084 4.044 3.960 -0.000 0.000 0.347 239 G HA3 0.084 4.044 3.960 -0.000 0.000 0.347 239 G C -0.346 174.021 174.900 -0.888 0.000 1.564 239 G CA -0.492 43.983 45.100 -1.043 0.000 0.981 239 G HN 0.037 nan 8.290 nan 0.000 0.678 240 N N -2.399 115.365 118.700 -1.560 0.000 2.936 240 N HA -0.192 4.548 4.740 -0.000 0.000 0.236 240 N C 0.537 175.789 175.510 -0.431 0.000 0.930 240 N CA 1.397 53.829 53.050 -1.031 0.000 0.966 240 N CB -0.663 37.401 38.487 -0.706 0.000 1.090 240 N HN 1.132 nan 8.380 nan 0.000 0.592 241 L N 2.457 123.530 121.223 -0.251 0.000 2.331 241 L HA 0.359 4.699 4.340 -0.000 0.000 0.278 241 L C 0.079 176.918 176.870 -0.052 0.000 1.106 241 L CA 0.010 54.788 54.840 -0.103 0.000 0.824 241 L CB 0.486 42.518 42.059 -0.045 0.000 1.142 241 L HN -0.002 nan 8.230 nan 0.000 0.443 242 I N 6.329 126.887 120.570 -0.020 0.000 2.361 242 I HA 0.335 4.505 4.170 -0.000 0.000 0.282 242 I C 0.597 176.835 176.117 0.200 0.000 1.075 242 I CA -0.410 60.916 61.300 0.044 0.000 1.205 242 I CB 0.151 38.153 38.000 0.004 0.000 1.406 242 I HN 0.771 nan 8.210 nan 0.000 0.481 243 A N 8.912 131.808 122.820 0.127 0.000 2.445 243 A HA 0.483 4.803 4.320 -0.000 0.000 0.242 243 A C -2.289 175.561 177.584 0.442 0.000 1.075 243 A CA -0.810 51.354 52.037 0.212 0.000 0.777 243 A CB -0.366 18.578 19.000 -0.093 0.000 1.013 243 A HN 0.389 nan 8.150 nan 0.000 0.493 244 P HA 0.053 nan 4.420 nan 0.000 0.268 244 P C -0.198 177.493 177.300 0.652 0.000 1.204 244 P CA 0.067 63.519 63.100 0.586 0.000 0.768 244 P CB 0.530 32.548 31.700 0.530 0.000 0.842 245 W N 4.366 125.848 121.300 0.304 0.000 3.875 245 W HA 0.278 4.938 4.660 -0.000 0.000 0.221 245 W C -0.762 175.744 176.519 -0.021 0.000 0.947 245 W CA 0.852 58.344 57.345 0.245 0.000 2.039 245 W CB -0.196 29.491 29.460 0.378 0.000 0.954 245 W HN 0.206 nan 8.180 nan 0.000 0.792 246 Y N 0.318 120.627 120.300 0.016 0.000 2.462 246 Y HA 0.630 5.181 4.550 0.000 0.000 0.346 246 Y C 0.836 176.616 175.900 -0.201 0.000 0.976 246 Y CA -0.456 57.502 58.100 -0.237 0.000 1.044 246 Y CB 1.685 39.897 38.460 -0.414 0.000 1.230 246 Y HN -0.017 nan 8.280 nan 0.000 0.455 247 G N 0.745 109.488 108.800 -0.094 0.000 2.932 247 G HA2 0.500 4.460 3.960 -0.000 0.000 0.283 247 G HA3 0.500 4.460 3.960 -0.000 0.000 0.283 247 G C -1.494 173.280 174.900 -0.211 0.000 1.336 247 G CA -0.623 44.434 45.100 -0.073 0.000 1.056 247 G HN 0.588 nan 8.290 nan 0.000 0.522 248 H N -0.633 118.527 119.070 0.149 0.000 2.600 248 H HA 0.368 4.924 4.556 0.000 0.000 0.357 248 H C -0.668 174.763 175.328 0.172 0.000 1.106 248 H CA -0.295 55.861 56.048 0.180 0.000 1.193 248 H CB 2.308 32.185 29.762 0.192 0.000 1.594 248 H HN 0.174 nan 8.280 nan 0.000 0.526 249 I N 4.587 125.328 120.570 0.284 0.000 2.297 249 I HA 0.131 4.301 4.170 -0.000 0.000 0.291 249 I C 0.081 176.304 176.117 0.177 0.000 1.033 249 I CA -0.271 61.143 61.300 0.189 0.000 1.253 249 I CB 0.676 38.752 38.000 0.127 0.000 1.396 249 I HN 0.181 nan 8.210 nan 0.000 0.476 250 L N 6.009 127.314 121.223 0.137 0.000 2.334 250 L HA 0.515 4.855 4.340 -0.000 0.000 0.277 250 L C 0.063 176.929 176.870 -0.006 0.000 1.075 250 L CA -0.105 54.771 54.840 0.061 0.000 0.804 250 L CB 1.339 43.422 42.059 0.039 0.000 1.174 250 L HN 0.563 nan 8.230 nan 0.000 0.438 251 S N 0.432 116.080 115.700 -0.087 0.000 2.588 251 S HA 0.836 5.306 4.470 -0.000 0.000 0.275 251 S C -0.022 174.465 174.600 -0.188 0.000 1.130 251 S CA -0.072 58.062 58.200 -0.110 0.000 0.855 251 S CB 1.989 65.130 63.200 -0.098 0.000 1.116 251 S HN 1.098 nan 8.310 nan 0.000 0.472 252 G N 1.464 110.173 108.800 -0.152 0.000 2.804 252 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.230 252 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.230 252 G C -1.244 173.544 174.900 -0.187 0.000 1.386 252 G CA -0.441 44.552 45.100 -0.178 0.000 0.875 252 G HN 0.722 nan 8.290 nan 0.000 0.557 253 E N -0.022 120.066 120.200 -0.188 0.000 2.241 253 E HA 0.538 4.888 4.350 -0.000 0.000 0.263 253 E C 0.436 176.909 176.600 -0.212 0.000 0.882 253 E CA -0.158 56.145 56.400 -0.162 0.000 0.769 253 E CB 1.748 31.390 29.700 -0.097 0.000 1.185 253 E HN 0.813 nan 8.360 nan 0.000 0.415 254 S N 1.804 117.371 115.700 -0.221 0.000 2.590 254 S HA 0.249 4.719 4.470 -0.000 0.000 0.282 254 S C 0.917 175.425 174.600 -0.153 0.000 1.136 254 S CA -0.561 57.490 58.200 -0.248 0.000 1.030 254 S CB 0.390 63.466 63.200 -0.207 0.000 1.195 254 S HN 0.572 nan 8.310 nan 0.000 0.506 255 H N 0.354 119.432 119.070 0.014 0.000 2.546 255 H HA 0.170 4.726 4.556 0.000 0.000 0.277 255 H C 1.628 176.893 175.328 -0.105 0.000 1.004 255 H CA 0.903 56.921 56.048 -0.050 0.000 1.231 255 H CB -0.789 28.878 29.762 -0.158 0.000 1.382 255 H HN 1.016 nan 8.280 nan 0.000 0.580 256 G N 1.250 110.086 108.800 0.060 0.000 2.221 256 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.265 256 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.265 256 G C 0.025 174.911 174.900 -0.025 0.000 1.041 256 G CA 0.235 45.358 45.100 0.039 0.000 0.807 256 G HN 0.268 nan 8.290 nan 0.000 0.502 257 R N -0.988 119.459 120.500 -0.089 0.000 2.732 257 R HA 0.827 5.167 4.340 -0.000 0.000 0.278 257 R C 0.205 176.476 176.300 -0.049 0.000 0.976 257 R CA -0.743 55.251 56.100 -0.176 0.000 0.963 257 R CB 1.224 31.188 30.300 -0.559 0.000 1.150 257 R HN 0.213 nan 8.270 nan 0.000 0.478 258 I N 4.057 124.593 120.570 -0.056 0.000 2.466 258 I HA 0.288 4.458 4.170 -0.000 0.000 0.279 258 I C -0.830 175.264 176.117 -0.037 0.000 1.033 258 I CA -0.393 60.888 61.300 -0.032 0.000 1.123 258 I CB 1.014 38.983 38.000 -0.053 0.000 1.237 258 I HN 0.245 nan 8.210 nan 0.000 0.460 259 L N 6.451 127.689 121.223 0.026 0.000 2.292 259 L HA 0.455 4.795 4.340 -0.000 0.000 0.284 259 L C 0.034 176.904 176.870 -0.000 0.000 1.065 259 L CA -0.660 54.193 54.840 0.021 0.000 0.806 259 L CB 0.921 43.054 42.059 0.124 0.000 1.175 259 L HN 0.480 nan 8.230 nan 0.000 0.431 260 K N 2.583 122.961 120.400 -0.036 0.000 2.423 260 K HA 0.428 4.748 4.320 -0.000 0.000 0.234 260 K C -0.472 176.112 176.600 -0.026 0.000 1.051 260 K CA -0.185 56.080 56.287 -0.038 0.000 1.021 260 K CB 1.441 33.907 32.500 -0.058 0.000 1.474 260 K HN 0.562 nan 8.250 nan 0.000 0.474 261 T N 0.053 114.604 114.554 -0.005 0.000 2.821 261 T HA 0.142 4.492 4.350 -0.000 0.000 0.306 261 T C -1.054 173.652 174.700 0.010 0.000 1.313 261 T CA -0.714 61.387 62.100 0.003 0.000 1.012 261 T CB 1.244 70.119 68.868 0.013 0.000 1.298 261 T HN 0.554 nan 8.240 nan 0.000 0.502 262 D N 1.946 122.353 120.400 0.010 0.000 2.424 262 D HA 0.201 4.841 4.640 -0.000 0.000 0.220 262 D C 0.565 176.879 176.300 0.023 0.000 1.150 262 D CA -0.415 53.593 54.000 0.012 0.000 0.831 262 D CB -0.328 40.475 40.800 0.006 0.000 0.981 262 D HN 0.307 nan 8.370 nan 0.000 0.500 263 L N 1.445 122.687 121.223 0.032 0.000 2.525 263 L HA 0.108 4.448 4.340 -0.000 0.000 0.278 263 L C 0.136 177.035 176.870 0.049 0.000 1.218 263 L CA 0.025 54.890 54.840 0.041 0.000 0.878 263 L CB 0.180 42.266 42.059 0.045 0.000 1.127 263 L HN -0.042 nan 8.230 nan 0.000 0.492 264 N N 2.369 121.098 118.700 0.048 0.000 2.412 264 N HA 0.034 4.774 4.740 -0.000 0.000 0.254 264 N C -0.348 175.200 175.510 0.062 0.000 1.232 264 N CA 0.305 53.384 53.050 0.048 0.000 0.880 264 N CB 0.503 39.016 38.487 0.044 0.000 1.076 264 N HN 0.734 nan 8.380 nan 0.000 0.458 265 S N -0.051 115.684 115.700 0.058 0.000 2.617 265 S HA 0.840 5.310 4.470 -0.000 0.000 0.283 265 S C 0.320 174.959 174.600 0.067 0.000 1.189 265 S CA -0.756 57.488 58.200 0.073 0.000 1.036 265 S CB 1.975 65.213 63.200 0.062 0.000 1.014 265 S HN 0.598 nan 8.310 nan 0.000 0.522 266 G N 0.198 109.047 108.800 0.082 0.000 2.725 266 G HA2 0.442 4.402 3.960 -0.000 0.000 0.288 266 G HA3 0.442 4.402 3.960 -0.000 0.000 0.288 266 G C -1.275 173.679 174.900 0.090 0.000 1.399 266 G CA -1.011 44.133 45.100 0.072 0.000 0.859 266 G HN 0.685 nan 8.290 nan 0.000 0.479 267 N N -0.271 118.474 118.700 0.076 0.000 3.188 267 N HA 0.372 5.112 4.740 -0.000 0.000 0.279 267 N C -0.213 175.352 175.510 0.092 0.000 1.213 267 N CA -0.424 52.681 53.050 0.092 0.000 1.138 267 N CB -0.699 37.824 38.487 0.060 0.000 1.417 267 N HN 0.719 nan 8.380 nan 0.000 0.526 268 c N -0.653 118.011 118.600 0.105 0.000 3.236 268 c HA 0.833 5.403 4.570 -0.000 0.000 0.312 268 c C -0.489 173.638 174.090 0.062 0.000 1.374 268 c CA -1.075 55.299 56.329 0.074 0.000 1.455 268 c CB 0.938 43.485 42.510 0.062 0.000 1.834 268 c HN 0.141 nan 8.230 nan 0.000 0.460 269 V N 1.534 121.466 119.914 0.032 0.000 2.638 269 V HA 0.816 4.936 4.120 -0.000 0.000 0.306 269 V C -0.086 176.006 176.094 -0.003 0.000 1.052 269 V CA -0.234 62.069 62.300 0.005 0.000 0.885 269 V CB 1.449 33.267 31.823 -0.009 0.000 0.999 269 V HN 1.207 nan 8.190 nan 0.000 0.424 270 V N 2.168 122.072 119.914 -0.015 0.000 3.102 270 V HA 0.573 4.693 4.120 -0.000 0.000 0.312 270 V C 0.422 176.476 176.094 -0.065 0.000 1.135 270 V CA -0.532 61.740 62.300 -0.047 0.000 1.022 270 V CB 1.965 33.745 31.823 -0.070 0.000 1.056 270 V HN 0.710 nan 8.190 nan 0.000 0.436 271 Q N 0.316 120.061 119.800 -0.092 0.000 2.089 271 Q HA 0.177 4.517 4.340 -0.000 0.000 0.195 271 Q C 0.737 176.645 176.000 -0.154 0.000 0.963 271 Q CA 1.566 57.312 55.803 -0.095 0.000 0.834 271 Q CB 0.442 29.120 28.738 -0.100 0.000 0.906 271 Q HN 0.801 nan 8.270 nan 0.000 0.452 272 c N 1.080 119.549 118.600 -0.219 0.000 2.345 272 c HA 0.498 5.068 4.570 -0.000 0.000 0.323 272 c C -0.938 172.894 174.090 -0.428 0.000 1.276 272 c CA -0.567 55.563 56.329 -0.332 0.000 1.543 272 c CB 0.809 43.122 42.510 -0.328 0.000 2.211 272 c HN 0.291 nan 8.230 nan 0.000 0.493 273 Q N 3.190 122.556 119.800 -0.723 0.000 2.312 273 Q HA 0.760 5.100 4.340 -0.000 0.000 0.263 273 Q C -0.059 175.366 176.000 -0.958 0.000 0.995 273 Q CA -0.008 55.286 55.803 -0.848 0.000 0.853 273 Q CB 1.835 29.911 28.738 -1.104 0.000 1.300 273 Q HN 0.904 nan 8.270 nan 0.000 0.448 274 T N -0.621 113.620 114.554 -0.522 0.000 2.864 274 T HA 0.372 4.722 4.350 -0.000 0.000 0.289 274 T C 0.548 175.148 174.700 -0.166 0.000 1.082 274 T CA -0.401 61.520 62.100 -0.299 0.000 1.009 274 T CB 0.948 69.702 68.868 -0.190 0.000 1.234 274 T HN 0.661 nan 8.240 nan 0.000 0.526 275 E N 0.603 120.772 120.200 -0.051 0.000 2.478 275 E HA -0.054 4.296 4.350 -0.000 0.000 0.198 275 E C 1.286 177.849 176.600 -0.062 0.000 1.046 275 E CA 0.560 56.947 56.400 -0.022 0.000 0.870 275 E CB -0.148 29.548 29.700 -0.007 0.000 0.818 275 E HN 0.746 nan 8.360 nan 0.000 0.527 276 R N -0.025 120.384 120.500 -0.151 0.000 2.282 276 R HA 0.335 4.675 4.340 -0.000 0.000 0.195 276 R C 0.642 176.715 176.300 -0.379 0.000 0.909 276 R CA 0.562 56.506 56.100 -0.261 0.000 1.039 276 R CB 1.007 31.074 30.300 -0.388 0.000 1.015 276 R HN 0.236 nan 8.270 nan 0.000 0.513 277 G N -0.690 107.941 108.800 -0.281 0.000 2.352 277 G HA2 0.281 4.241 3.960 -0.000 0.000 0.302 277 G HA3 0.281 4.241 3.960 -0.000 0.000 0.302 277 G C -1.178 173.658 174.900 -0.105 0.000 1.370 277 G CA -0.627 44.411 45.100 -0.104 0.000 0.918 277 G HN 0.173 nan 8.290 nan 0.000 0.610 278 G N -1.372 107.417 108.800 -0.018 0.000 2.552 278 G HA2 1.034 4.994 3.960 -0.000 0.000 0.324 278 G HA3 1.034 4.994 3.960 -0.000 0.000 0.324 278 G C -0.657 174.234 174.900 -0.014 0.000 1.217 278 G CA 0.015 45.066 45.100 -0.081 0.000 0.989 278 G HN 1.912 nan 8.290 nan 0.000 0.490 279 L N -2.652 118.518 121.223 -0.089 0.000 2.671 279 L HA 0.749 5.089 4.340 -0.000 0.000 0.259 279 L C -1.544 175.227 176.870 -0.165 0.000 1.021 279 L CA -1.224 53.569 54.840 -0.078 0.000 0.871 279 L CB 1.906 43.934 42.059 -0.052 0.000 1.472 279 L HN 0.310 nan 8.230 nan 0.000 0.410 280 N N -0.283 118.310 118.700 -0.179 0.000 2.258 280 N HA 0.865 5.605 4.740 -0.000 0.000 0.299 280 N C -1.278 174.065 175.510 -0.277 0.000 1.047 280 N CA -0.287 52.657 53.050 -0.177 0.000 0.814 280 N CB 2.334 40.768 38.487 -0.088 0.000 1.413 280 N HN 0.972 nan 8.380 nan 0.000 0.478 281 T N -1.590 112.811 114.554 -0.255 0.000 2.831 281 T HA 0.326 4.676 4.350 -0.000 0.000 0.333 281 T C -0.275 174.345 174.700 -0.134 0.000 1.684 281 T CA -0.414 61.542 62.100 -0.240 0.000 1.049 281 T CB 0.386 68.950 68.868 -0.506 0.000 1.518 281 T HN 0.517 nan 8.240 nan 0.000 0.491 282 T N 1.083 115.593 114.554 -0.074 0.000 3.044 282 T HA 0.425 4.775 4.350 -0.000 0.000 0.260 282 T C 0.853 175.522 174.700 -0.053 0.000 1.019 282 T CA -0.267 61.799 62.100 -0.057 0.000 0.921 282 T CB -0.245 68.601 68.868 -0.037 0.000 1.053 282 T HN 0.457 nan 8.240 nan 0.000 0.533 283 L N 2.878 124.082 121.223 -0.031 0.000 2.439 283 L HA 0.269 4.609 4.340 -0.000 0.000 0.269 283 L C -0.758 176.056 176.870 -0.093 0.000 1.179 283 L CA -1.894 52.934 54.840 -0.020 0.000 0.828 283 L CB 0.757 42.866 42.059 0.084 0.000 1.106 283 L HN -0.012 nan 8.230 nan 0.000 0.467 284 P HA -0.075 nan 4.420 nan 0.000 0.225 284 P C -0.108 176.862 177.300 -0.550 0.000 1.156 284 P CA 1.222 64.018 63.100 -0.506 0.000 0.787 284 P CB 0.235 31.435 31.700 -0.833 0.000 0.802 285 F N -0.514 119.470 119.950 0.056 0.000 2.611 285 F HA 0.544 5.071 4.527 0.000 0.000 0.324 285 F C 0.640 176.523 175.800 0.139 0.000 1.061 285 F CA -1.092 56.932 58.000 0.040 0.000 0.954 285 F CB 1.425 40.401 39.000 -0.040 0.000 1.301 285 F HN -0.098 nan 8.300 nan 0.000 0.482 286 H N -1.308 117.910 119.070 0.247 0.000 3.037 286 H HA 0.401 4.956 4.556 -0.000 0.000 0.355 286 H C -1.256 174.137 175.328 0.108 0.000 1.263 286 H CA -1.155 55.016 56.048 0.205 0.000 1.129 286 H CB 1.284 31.184 29.762 0.231 0.000 1.861 286 H HN 0.433 nan 8.280 nan 0.000 0.546 287 N N 1.951 120.737 118.700 0.142 0.000 2.291 287 N HA 0.051 4.791 4.740 -0.000 0.000 0.244 287 N C -0.084 175.665 175.510 0.398 0.000 1.216 287 N CA -0.023 53.053 53.050 0.045 0.000 0.879 287 N CB 0.156 38.618 38.487 -0.042 0.000 1.167 287 N HN 0.375 nan 8.380 nan 0.000 0.515 288 V N -0.375 119.901 119.914 0.604 0.000 2.323 288 V HA 0.067 4.187 4.120 -0.000 0.000 0.244 288 V C 0.912 177.172 176.094 0.276 0.000 1.041 288 V CA 1.459 64.008 62.300 0.415 0.000 1.025 288 V CB -0.417 31.600 31.823 0.324 0.000 0.656 288 V HN 0.556 nan 8.190 nan 0.000 0.451 289 S N -1.462 114.395 115.700 0.261 0.000 2.579 289 S HA 0.230 4.700 4.470 -0.000 0.000 0.290 289 S C 0.336 174.541 174.600 -0.659 0.000 1.123 289 S CA -0.386 57.694 58.200 -0.200 0.000 0.894 289 S CB 1.420 64.600 63.200 -0.034 0.000 1.095 289 S HN 0.475 nan 8.310 nan 0.000 0.450 290 K N 2.409 122.037 120.400 -1.286 0.000 2.365 290 K HA -0.011 4.309 4.320 -0.000 0.000 0.199 290 K C 0.447 176.718 176.600 -0.548 0.000 1.045 290 K CA 1.135 56.743 56.287 -1.131 0.000 0.962 290 K CB -0.336 31.547 32.500 -1.028 0.000 0.759 290 K HN 0.709 nan 8.250 nan 0.000 0.469 291 Y N 1.669 121.857 120.300 -0.186 0.000 2.471 291 Y HA 0.257 4.807 4.550 -0.000 0.000 0.286 291 Y C 1.040 176.971 175.900 0.051 0.000 1.188 291 Y CA -0.596 57.482 58.100 -0.038 0.000 1.286 291 Y CB 0.140 38.586 38.460 -0.024 0.000 1.072 291 Y HN 0.111 nan 8.280 nan 0.000 0.517 292 A N 1.385 124.260 122.820 0.092 0.000 2.520 292 A HA 0.338 4.658 4.320 -0.000 0.000 0.235 292 A C -0.388 177.220 177.584 0.041 0.000 1.065 292 A CA 0.185 52.205 52.037 -0.029 0.000 0.764 292 A CB -0.467 18.510 19.000 -0.038 0.000 1.002 292 A HN 0.429 nan 8.150 nan 0.000 0.502 293 F N -1.007 118.837 119.950 -0.177 0.000 2.662 293 F HA 0.830 5.357 4.527 -0.000 0.000 0.312 293 F C 0.456 176.043 175.800 -0.355 0.000 1.113 293 F CA -0.249 57.609 58.000 -0.237 0.000 0.951 293 F CB 0.819 39.647 39.000 -0.285 0.000 1.344 293 F HN 1.639 nan 8.300 nan 0.000 0.462 294 G N 1.850 110.563 108.800 -0.145 0.000 2.460 294 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.207 294 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.207 294 G C -1.671 173.220 174.900 -0.016 0.000 1.170 294 G CA -0.312 44.703 45.100 -0.141 0.000 1.151 294 G HN 1.152 nan 8.290 nan 0.000 0.575 295 N N 0.825 119.499 118.700 -0.043 0.000 2.589 295 N HA 0.579 5.319 4.740 -0.000 0.000 0.232 295 N C -0.387 175.079 175.510 -0.073 0.000 1.015 295 N CA 0.018 53.051 53.050 -0.028 0.000 0.931 295 N CB -0.050 38.425 38.487 -0.019 0.000 1.150 295 N HN 0.795 nan 8.380 nan 0.000 0.512 296 c N 2.822 121.391 118.600 -0.051 0.000 2.719 296 c HA 0.690 5.260 4.570 -0.000 0.000 0.327 296 c C -1.739 172.360 174.090 0.016 0.000 1.238 296 c CA -0.952 55.341 56.329 -0.060 0.000 1.727 296 c CB 1.358 43.836 42.510 -0.054 0.000 2.256 296 c HN 0.601 nan 8.230 nan 0.000 0.489 297 P HA 0.316 nan 4.420 nan 0.000 0.293 297 P C -1.102 176.348 177.300 0.251 0.000 1.304 297 P CA -0.660 62.514 63.100 0.123 0.000 0.767 297 P CB 0.438 32.241 31.700 0.170 0.000 1.247 298 K N 0.428 120.946 120.400 0.196 0.000 2.234 298 K HA 0.163 4.483 4.320 -0.000 0.000 0.282 298 K C -0.851 175.838 176.600 0.149 0.000 1.039 298 K CA -0.507 55.910 56.287 0.216 0.000 0.928 298 K CB 0.081 32.723 32.500 0.238 0.000 1.039 298 K HN 0.362 nan 8.250 nan 0.000 0.470 299 Y N 3.917 124.145 120.300 -0.120 0.000 2.377 299 Y HA 0.278 4.828 4.550 -0.000 0.000 0.330 299 Y C -1.055 174.717 175.900 -0.214 0.000 1.108 299 Y CA 0.022 57.855 58.100 -0.445 0.000 1.308 299 Y CB 0.798 39.054 38.460 -0.341 0.000 1.216 299 Y HN 0.216 nan 8.280 nan 0.000 0.518 300 V N 5.437 124.705 119.914 -1.077 0.000 2.623 300 V HA 0.359 4.479 4.120 -0.000 0.000 0.304 300 V C 0.187 175.679 176.094 -1.003 0.000 1.054 300 V CA -0.595 61.210 62.300 -0.825 0.000 0.882 300 V CB 1.946 33.412 31.823 -0.595 0.000 1.002 300 V HN 0.994 nan 8.190 nan 0.000 0.424 301 G N 3.969 112.339 108.800 -0.716 0.000 3.213 301 G HA2 0.490 4.450 3.960 -0.000 0.000 0.263 301 G HA3 0.490 4.450 3.960 -0.000 0.000 0.263 301 G C -0.160 174.594 174.900 -0.243 0.000 0.829 301 G CA 0.274 45.128 45.100 -0.410 0.000 1.983 301 G HN 0.898 nan 8.290 nan 0.000 0.616 302 V N -2.077 117.687 119.914 -0.251 0.000 3.182 302 V HA 0.637 4.756 4.120 -0.000 0.000 0.308 302 V C 0.352 176.375 176.094 -0.117 0.000 1.240 302 V CA -1.163 61.038 62.300 -0.165 0.000 1.063 302 V CB 2.062 33.771 31.823 -0.190 0.000 1.076 302 V HN 0.028 nan 8.190 nan 0.000 0.446 303 K N 0.341 120.693 120.400 -0.081 0.000 2.334 303 K HA 0.432 4.752 4.320 -0.000 0.000 0.195 303 K C 0.599 177.172 176.600 -0.046 0.000 1.045 303 K CA 1.123 57.380 56.287 -0.050 0.000 1.004 303 K CB 0.735 33.213 32.500 -0.036 0.000 0.837 303 K HN 0.815 nan 8.250 nan 0.000 0.510 304 S N -0.246 115.419 115.700 -0.059 0.000 2.552 304 S HA 0.541 5.011 4.470 -0.000 0.000 0.272 304 S C -1.843 172.723 174.600 -0.057 0.000 1.150 304 S CA -0.741 57.434 58.200 -0.041 0.000 0.849 304 S CB 0.840 64.024 63.200 -0.027 0.000 1.113 304 S HN 0.074 nan 8.310 nan 0.000 0.458 305 L N 3.014 124.220 121.223 -0.028 0.000 2.470 305 L HA 0.452 4.792 4.340 -0.000 0.000 0.256 305 L C -0.850 176.036 176.870 0.027 0.000 1.357 305 L CA -0.585 54.239 54.840 -0.028 0.000 0.902 305 L CB 1.337 43.361 42.059 -0.059 0.000 1.121 305 L HN 0.477 nan 8.230 nan 0.000 0.507 306 K N 2.295 122.703 120.400 0.012 0.000 2.285 306 K HA 0.424 4.744 4.320 -0.000 0.000 0.286 306 K C -0.863 175.754 176.600 0.029 0.000 1.072 306 K CA -0.224 56.078 56.287 0.024 0.000 0.913 306 K CB 0.873 33.380 32.500 0.012 0.000 1.067 306 K HN 0.258 nan 8.250 nan 0.000 0.479 307 L N 4.040 125.289 121.223 0.043 0.000 2.275 307 L HA 0.537 4.877 4.340 -0.000 0.000 0.288 307 L C -0.527 176.365 176.870 0.037 0.000 1.046 307 L CA -0.093 54.772 54.840 0.042 0.000 0.805 307 L CB 1.158 43.250 42.059 0.055 0.000 1.193 307 L HN 0.788 nan 8.230 nan 0.000 0.426 308 A N 4.488 127.326 122.820 0.030 0.000 2.477 308 A HA 0.450 4.770 4.320 -0.000 0.000 0.246 308 A C 0.560 178.168 177.584 0.039 0.000 1.078 308 A CA -0.086 51.971 52.037 0.033 0.000 0.770 308 A CB 0.572 19.585 19.000 0.022 0.000 1.011 308 A HN 0.749 nan 8.150 nan 0.000 0.494 309 V N 2.683 122.631 119.914 0.058 0.000 2.948 309 V HA 0.206 4.326 4.120 -0.000 0.000 0.234 309 V C 1.700 177.827 176.094 0.056 0.000 1.205 309 V CA 1.216 63.546 62.300 0.049 0.000 1.234 309 V CB -0.617 31.240 31.823 0.057 0.000 1.020 309 V HN 1.013 nan 8.190 nan 0.000 0.491 310 G N 0.643 109.519 108.800 0.127 0.000 2.509 310 G HA2 0.530 4.490 3.960 -0.000 0.000 0.269 310 G HA3 0.530 4.490 3.960 -0.000 0.000 0.269 310 G C -0.354 174.603 174.900 0.096 0.000 1.416 310 G CA -0.201 45.000 45.100 0.169 0.000 1.052 310 G HN 0.420 nan 8.290 nan 0.000 0.542 311 L N -2.476 118.805 121.223 0.096 0.000 2.376 311 L HA 0.718 5.058 4.340 -0.000 0.000 0.267 311 L C 0.752 177.635 176.870 0.022 0.000 1.035 311 L CA -1.269 53.589 54.840 0.030 0.000 0.800 311 L CB 1.016 43.074 42.059 -0.001 0.000 1.290 311 L HN 0.444 nan 8.230 nan 0.000 0.462 312 R N 1.486 121.974 120.500 -0.020 0.000 2.502 312 R HA 0.003 4.343 4.340 -0.000 0.000 0.292 312 R C -0.509 175.811 176.300 0.033 0.000 0.998 312 R CA -0.080 56.015 56.100 -0.009 0.000 1.056 312 R CB 0.140 30.417 30.300 -0.037 0.000 0.939 312 R HN 0.745 nan 8.270 nan 0.000 0.411 313 N N 3.926 122.649 118.700 0.038 0.000 2.415 313 N HA 0.120 4.860 4.740 -0.000 0.000 0.246 313 N C -1.525 174.027 175.510 0.070 0.000 1.078 313 N CA -0.271 52.813 53.050 0.056 0.000 0.942 313 N CB 1.110 39.605 38.487 0.014 0.000 1.140 313 N HN 0.283 nan 8.380 nan 0.000 0.501 314 V N 6.194 126.184 119.914 0.127 0.000 2.350 314 V HA 0.404 4.524 4.120 -0.000 0.000 0.285 314 V C -1.855 174.283 176.094 0.074 0.000 1.014 314 V CA -1.508 60.864 62.300 0.120 0.000 0.831 314 V CB 1.203 33.157 31.823 0.219 0.000 1.000 314 V HN 0.592 nan 8.190 nan 0.000 0.433 315 P HA 0.215 nan 4.420 nan 0.000 0.271 315 P C 0.581 177.882 177.300 0.002 0.000 1.216 315 P CA -0.088 63.019 63.100 0.012 0.000 0.771 315 P CB 1.816 33.520 31.700 0.007 0.000 0.864 316 A N 3.466 126.275 122.820 -0.019 0.000 1.873 316 A HA 0.055 4.375 4.320 -0.000 0.000 0.215 316 A C 1.661 179.236 177.584 -0.016 0.000 1.186 316 A CA 1.588 53.607 52.037 -0.029 0.000 0.616 316 A CB -1.118 17.854 19.000 -0.046 0.000 0.823 316 A HN 0.777 nan 8.150 nan 0.000 0.442 317 R N 0.000 120.492 120.500 -0.013 0.000 2.786 317 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 317 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 317 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 317 R HN 0.000 nan 8.270 nan 0.000 0.535