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 3kk9_1_A DATA FIRST_RESID 7 DATA SEQUENCE TKFSDNYDVK EELGKGAFSV VRRCVHKTTG LEFAAKIINT KKLSARDFQK DATA SEQUENCE LEREARICRK LQHPNIVRLH DSIQEESFHY LVFDLVTGGE LFEDIVAREF DATA SEQUENCE YSEADASHCI QQILESIAYC HSNGIVHRNL KPENLLLASK AKGAAVKLAD DATA SEQUENCE FGLAIEVNDS EAWHGFAGTP GYLSPEVLKK DPYSKPVDIW ACGVILYILL DATA SEQUENCE VGYPPFWDED QHRLYAQIKA GAYDYPSPEW DTVTPEAKSL IDSMLTVNPK DATA SEQUENCE KRITADQALK VPWICNXXXX XXAIHRQDXV DC 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.712 174.700 0.021 0.000 1.109 7 T CA 0.000 62.119 62.100 0.031 0.000 1.349 7 T CB 0.000 68.894 68.868 0.043 0.000 0.612 8 K N 1.204 121.616 120.400 0.021 0.000 3.451 8 K HA -0.187 4.142 4.320 0.015 0.000 0.273 8 K C 0.655 177.275 176.600 0.033 0.000 0.944 8 K CA 0.530 56.831 56.287 0.025 0.000 0.734 8 K CB -1.749 30.761 32.500 0.016 0.000 1.437 8 K HN 0.545 nan 8.250 nan 0.000 0.454 9 F N 1.024 120.865 119.950 -0.182 0.000 2.101 9 F HA -0.380 4.156 4.527 0.015 0.000 0.298 9 F C 1.946 177.751 175.800 0.008 0.000 1.076 9 F CA 2.391 60.319 58.000 -0.120 0.000 1.248 9 F CB -0.167 38.436 39.000 -0.661 0.000 0.999 9 F HN 0.296 nan 8.300 nan 0.000 0.488 10 S N 0.100 115.917 115.700 0.195 0.000 2.419 10 S HA -0.220 4.259 4.470 0.015 0.000 0.235 10 S C 1.290 175.859 174.600 -0.052 0.000 1.019 10 S CA 1.443 59.714 58.200 0.120 0.000 0.982 10 S CB -0.490 62.803 63.200 0.155 0.000 0.789 10 S HN 0.544 nan 8.310 nan 0.000 0.490 11 D N 1.362 121.711 120.400 -0.085 0.000 2.234 11 D HA 0.048 4.697 4.640 0.015 0.000 0.205 11 D C 1.305 177.456 176.300 -0.248 0.000 0.962 11 D CA 0.689 54.613 54.000 -0.126 0.000 0.855 11 D CB -0.187 40.561 40.800 -0.088 0.000 0.951 11 D HN 0.309 nan 8.370 nan 0.000 0.500 12 N N -0.925 117.549 118.700 -0.376 0.000 2.197 12 N HA 0.019 4.768 4.740 0.015 0.000 0.201 12 N C -0.675 174.269 175.510 -0.943 0.000 1.148 12 N CA 0.020 52.668 53.050 -0.669 0.000 0.883 12 N CB 0.927 39.050 38.487 -0.606 0.000 1.012 12 N HN 0.211 nan 8.380 nan 0.000 0.507 13 Y N 0.814 120.777 120.300 -0.562 0.000 2.329 13 Y HA 0.271 4.830 4.550 0.015 0.000 0.328 13 Y C -0.507 175.193 175.900 -0.334 0.000 0.992 13 Y CA -1.133 56.611 58.100 -0.594 0.000 1.151 13 Y CB 1.449 39.068 38.460 -1.402 0.000 1.150 13 Y HN -0.234 nan 8.280 nan 0.000 0.450 14 D N 3.352 123.743 120.400 -0.015 0.000 2.317 14 D HA 0.249 4.898 4.640 0.015 0.000 0.252 14 D C -0.435 175.945 176.300 0.133 0.000 1.174 14 D CA 0.064 54.091 54.000 0.044 0.000 0.866 14 D CB 1.767 42.578 40.800 0.018 0.000 1.127 14 D HN 0.176 nan 8.370 nan 0.000 0.467 15 V N 3.815 123.831 119.914 0.171 0.000 2.546 15 V HA 0.233 4.362 4.120 0.015 0.000 0.284 15 V C 0.895 177.065 176.094 0.126 0.000 1.050 15 V CA -0.471 61.952 62.300 0.204 0.000 0.981 15 V CB 1.333 33.299 31.823 0.239 0.000 0.990 15 V HN 0.339 nan 8.190 nan 0.000 0.474 16 K N 2.554 123.023 120.400 0.115 0.000 2.367 16 K HA 0.424 4.753 4.320 0.015 0.000 0.260 16 K C 0.371 177.009 176.600 0.062 0.000 0.980 16 K CA -0.592 55.742 56.287 0.077 0.000 1.412 16 K CB 0.185 32.727 32.500 0.070 0.000 2.934 16 K HN 0.805 nan 8.250 nan 0.000 0.985 17 E N 1.796 122.026 120.200 0.050 0.000 2.342 17 E HA 0.038 4.397 4.350 0.015 0.000 0.257 17 E C -0.623 175.997 176.600 0.033 0.000 1.150 17 E CA -0.188 56.233 56.400 0.035 0.000 0.926 17 E CB 0.660 30.377 29.700 0.028 0.000 1.074 17 E HN 0.411 nan 8.360 nan 0.000 0.449 18 E N 1.233 121.445 120.200 0.019 0.000 2.259 18 E HA 0.114 4.473 4.350 0.015 0.000 0.281 18 E C 0.239 176.847 176.600 0.013 0.000 1.037 18 E CA -0.311 56.095 56.400 0.010 0.000 0.854 18 E CB 0.592 30.291 29.700 -0.003 0.000 1.051 18 E HN 0.564 nan 8.360 nan 0.000 0.409 19 L N 3.794 125.026 121.223 0.015 0.000 2.585 19 L HA 0.384 4.733 4.340 0.015 0.000 0.226 19 L C 0.913 177.786 176.870 0.005 0.000 1.113 19 L CA 0.436 55.286 54.840 0.017 0.000 0.876 19 L CB 0.090 42.167 42.059 0.029 0.000 1.072 19 L HN 0.811 nan 8.230 nan 0.000 0.468 20 G N 0.804 109.601 108.800 -0.006 0.000 2.368 20 G HA2 0.151 4.121 3.960 0.015 0.000 0.302 20 G HA3 0.151 4.121 3.960 0.015 0.000 0.302 20 G C -1.835 173.046 174.900 -0.031 0.000 1.329 20 G CA -0.749 44.341 45.100 -0.016 0.000 0.935 20 G HN 0.056 nan 8.290 nan 0.000 0.590 21 K N -1.024 119.350 120.400 -0.043 0.000 2.556 21 K HA 0.840 5.169 4.320 0.015 0.000 0.274 21 K C -0.101 176.448 176.600 -0.085 0.000 0.966 21 K CA -0.568 55.682 56.287 -0.062 0.000 0.865 21 K CB 1.929 34.395 32.500 -0.056 0.000 1.444 21 K HN 1.715 nan 8.250 nan 0.000 0.433 22 G N -0.085 108.641 108.800 -0.124 0.000 3.086 22 G HA2 0.647 4.616 3.960 0.015 0.000 0.282 22 G HA3 0.647 4.616 3.960 0.015 0.000 0.282 22 G C -1.246 173.482 174.900 -0.287 0.000 1.343 22 G CA -0.755 44.234 45.100 -0.186 0.000 0.895 22 G HN 0.748 nan 8.290 nan 0.000 0.557 23 A N -0.570 121.966 122.820 -0.474 0.000 2.540 23 A HA 0.453 4.782 4.320 0.015 0.000 0.239 23 A C 0.853 177.744 177.584 -1.154 0.000 1.061 23 A CA 0.654 52.244 52.037 -0.745 0.000 0.758 23 A CB -1.063 17.389 19.000 -0.914 0.000 0.991 23 A HN 1.919 nan 8.150 nan 0.000 0.502 24 F N 0.586 120.549 119.950 0.021 0.000 3.099 24 F HA -0.234 4.302 4.527 0.015 0.000 0.276 24 F C 0.316 176.130 175.800 0.024 0.000 0.914 24 F CA 0.572 58.593 58.000 0.035 0.000 0.948 24 F CB -2.682 36.343 39.000 0.042 0.000 0.983 24 F HN 1.201 nan 8.300 nan 0.000 0.638 25 S N -1.927 113.760 115.700 -0.022 0.000 2.537 25 S HA 0.805 5.284 4.470 0.015 0.000 0.271 25 S C -1.110 173.443 174.600 -0.078 0.000 1.148 25 S CA -0.380 57.805 58.200 -0.024 0.000 0.868 25 S CB 1.811 65.001 63.200 -0.016 0.000 1.115 25 S HN 1.360 nan 8.310 nan 0.000 0.461 26 V N 2.089 121.946 119.914 -0.095 0.000 2.760 26 V HA 0.744 4.873 4.120 0.015 0.000 0.309 26 V C -1.280 174.764 176.094 -0.083 0.000 1.077 26 V CA -0.567 61.679 62.300 -0.091 0.000 0.910 26 V CB 1.937 33.698 31.823 -0.103 0.000 1.008 26 V HN 1.011 nan 8.190 nan 0.000 0.424 27 V N 7.809 127.696 119.914 -0.045 0.000 2.394 27 V HA 0.645 4.774 4.120 0.015 0.000 0.282 27 V C 0.159 176.253 176.094 -0.000 0.000 1.031 27 V CA -0.488 61.805 62.300 -0.012 0.000 0.881 27 V CB 1.363 33.193 31.823 0.010 0.000 0.982 27 V HN 0.926 nan 8.190 nan 0.000 0.451 28 R N 2.923 123.433 120.500 0.017 0.000 2.807 28 R HA 0.588 4.937 4.340 0.015 0.000 0.276 28 R C -0.407 175.947 176.300 0.090 0.000 0.979 28 R CA -1.025 55.100 56.100 0.041 0.000 0.928 28 R CB 2.459 32.776 30.300 0.028 0.000 1.191 28 R HN 0.618 nan 8.270 nan 0.000 0.471 29 R N 1.149 121.704 120.500 0.092 0.000 2.490 29 R HA 0.302 4.651 4.340 0.015 0.000 0.280 29 R C -0.742 175.650 176.300 0.152 0.000 1.077 29 R CA -0.051 56.119 56.100 0.117 0.000 1.065 29 R CB 0.437 30.787 30.300 0.083 0.000 1.003 29 R HN 0.819 nan 8.270 nan 0.000 0.470 30 C N 1.341 120.761 119.300 0.201 0.000 3.086 30 C HA 0.735 5.204 4.460 0.015 0.000 0.311 30 C C -0.984 174.174 174.990 0.280 0.000 1.260 30 C CA -0.972 58.194 59.018 0.248 0.000 1.426 30 C CB 0.987 28.924 27.740 0.330 0.000 1.826 30 C HN 0.510 nan 8.230 nan 0.000 0.474 31 V N 2.442 122.505 119.914 0.247 0.000 2.628 31 V HA 0.496 4.625 4.120 0.015 0.000 0.306 31 V C 0.092 176.337 176.094 0.252 0.000 1.045 31 V CA -0.226 62.203 62.300 0.216 0.000 0.905 31 V CB 1.488 33.364 31.823 0.089 0.000 0.997 31 V HN 1.059 nan 8.190 nan 0.000 0.436 32 H N 3.145 122.308 119.070 0.156 0.000 2.629 32 H HA 0.284 4.849 4.556 0.015 0.000 0.357 32 H C 0.546 175.810 175.328 -0.106 0.000 1.121 32 H CA -0.043 55.962 56.048 -0.071 0.000 1.406 32 H CB 1.399 31.152 29.762 -0.016 0.000 1.456 32 H HN 0.667 nan 8.280 nan 0.000 0.579 33 K N 1.494 121.436 120.400 -0.763 0.000 2.005 33 K HA -0.086 4.243 4.320 0.015 0.000 0.206 33 K C 2.123 178.551 176.600 -0.288 0.000 1.044 33 K CA 1.711 57.732 56.287 -0.442 0.000 0.942 33 K CB -0.216 32.019 32.500 -0.443 0.000 0.727 33 K HN 0.687 nan 8.250 nan 0.000 0.439 34 T N -0.689 113.659 114.554 -0.342 0.000 2.857 34 T HA -0.124 4.235 4.350 0.015 0.000 0.266 34 T C 2.298 177.026 174.700 0.046 0.000 1.048 34 T CA 1.768 63.821 62.100 -0.078 0.000 1.139 34 T CB -0.563 68.296 68.868 -0.016 0.000 0.874 34 T HN 0.339 nan 8.240 nan 0.000 0.455 35 T N -1.412 113.270 114.554 0.213 0.000 2.866 35 T HA 0.431 4.790 4.350 0.015 0.000 0.250 35 T C 2.022 176.769 174.700 0.077 0.000 1.033 35 T CA 1.075 63.256 62.100 0.135 0.000 1.145 35 T CB -0.715 68.223 68.868 0.116 0.000 0.866 35 T HN 1.182 nan 8.240 nan 0.000 0.434 36 G N 1.134 109.999 108.800 0.109 0.000 2.148 36 G HA2 -0.127 3.842 3.960 0.015 0.000 0.203 36 G HA3 -0.127 3.842 3.960 0.015 0.000 0.203 36 G C -0.109 174.798 174.900 0.011 0.000 0.993 36 G CA -0.003 45.120 45.100 0.039 0.000 0.661 36 G HN 0.659 nan 8.290 nan 0.000 0.518 37 L N 0.434 121.671 121.223 0.025 0.000 2.476 37 L HA 0.472 4.821 4.340 0.015 0.000 0.264 37 L C 0.913 177.600 176.870 -0.305 0.000 1.224 37 L CA 0.237 54.973 54.840 -0.174 0.000 0.821 37 L CB 0.541 42.478 42.059 -0.204 0.000 1.101 37 L HN 0.218 nan 8.230 nan 0.000 0.488 38 E N 0.983 120.814 120.200 -0.615 0.000 2.171 38 E HA 0.493 4.852 4.350 0.015 0.000 0.271 38 E C -1.637 174.511 176.600 -0.754 0.000 0.916 38 E CA -0.509 55.621 56.400 -0.449 0.000 0.774 38 E CB 1.485 31.050 29.700 -0.224 0.000 1.128 38 E HN 0.200 nan 8.360 nan 0.000 0.403 39 F N 0.430 120.451 119.950 0.118 0.000 2.601 39 F HA 0.439 4.975 4.527 0.015 0.000 0.309 39 F C -0.139 175.745 175.800 0.140 0.000 1.089 39 F CA -0.946 57.138 58.000 0.140 0.000 0.940 39 F CB 1.625 40.716 39.000 0.152 0.000 1.273 39 F HN 0.397 nan 8.300 nan 0.000 0.450 40 A N 1.706 124.748 122.820 0.371 0.000 2.302 40 A HA 0.750 5.079 4.320 0.015 0.000 0.295 40 A C -0.438 177.325 177.584 0.298 0.000 1.235 40 A CA -0.265 51.936 52.037 0.273 0.000 0.876 40 A CB -0.236 18.899 19.000 0.227 0.000 1.133 40 A HN 0.925 nan 8.150 nan 0.000 0.533 41 A N 3.428 126.372 122.820 0.207 0.000 2.256 41 A HA 0.531 4.860 4.320 0.015 0.000 0.317 41 A C 0.148 177.769 177.584 0.062 0.000 1.318 41 A CA -0.631 51.487 52.037 0.135 0.000 0.894 41 A CB 0.219 19.302 19.000 0.139 0.000 1.165 41 A HN 0.799 nan 8.150 nan 0.000 0.525 42 K N 4.103 124.565 120.400 0.104 0.000 2.310 42 K HA 0.417 4.746 4.320 0.015 0.000 0.290 42 K C -0.918 175.602 176.600 -0.133 0.000 1.077 42 K CA -0.052 56.262 56.287 0.044 0.000 0.922 42 K CB 0.030 32.654 32.500 0.207 0.000 1.057 42 K HN 0.680 nan 8.250 nan 0.000 0.479 43 I N 6.803 127.223 120.570 -0.249 0.000 2.336 43 I HA 0.333 4.512 4.170 0.015 0.000 0.292 43 I C -0.078 175.877 176.117 -0.270 0.000 0.991 43 I CA -0.799 60.204 61.300 -0.494 0.000 1.227 43 I CB 1.085 38.653 38.000 -0.720 0.000 1.366 43 I HN 0.453 nan 8.210 nan 0.000 0.466 44 I N 4.825 125.302 120.570 -0.154 0.000 2.689 44 I HA 0.301 4.480 4.170 0.015 0.000 0.299 44 I C -0.083 176.217 176.117 0.304 0.000 1.059 44 I CA -0.901 60.459 61.300 0.100 0.000 1.055 44 I CB 1.996 40.079 38.000 0.139 0.000 1.243 44 I HN 0.493 nan 8.210 nan 0.000 0.425 45 N N 2.952 121.864 118.700 0.353 0.000 2.448 45 N HA 0.105 4.854 4.740 0.015 0.000 0.250 45 N C 0.699 176.233 175.510 0.039 0.000 1.136 45 N CA 0.241 53.448 53.050 0.261 0.000 0.953 45 N CB 0.884 39.523 38.487 0.254 0.000 1.251 45 N HN 0.592 nan 8.380 nan 0.000 0.502 46 T N 2.742 117.292 114.554 -0.006 0.000 2.833 46 T HA -0.070 4.289 4.350 0.015 0.000 0.269 46 T C 1.627 176.314 174.700 -0.022 0.000 1.054 46 T CA 0.971 63.072 62.100 0.002 0.000 1.135 46 T CB 0.230 69.131 68.868 0.055 0.000 0.869 46 T HN 0.433 nan 8.240 nan 0.000 0.466 47 K N 1.548 121.889 120.400 -0.097 0.000 2.147 47 K HA 0.014 4.343 4.320 0.015 0.000 0.205 47 K C 1.612 178.171 176.600 -0.069 0.000 1.049 47 K CA 1.040 57.274 56.287 -0.089 0.000 0.936 47 K CB -0.100 32.318 32.500 -0.136 0.000 0.722 47 K HN 0.357 nan 8.250 nan 0.000 0.446 48 K N 0.707 121.063 120.400 -0.073 0.000 2.446 48 K HA 0.219 4.548 4.320 0.015 0.000 0.203 48 K C 0.277 176.759 176.600 -0.197 0.000 1.027 48 K CA -0.148 56.094 56.287 -0.074 0.000 1.166 48 K CB 0.286 32.788 32.500 0.004 0.000 0.869 48 K HN 0.009 nan 8.250 nan 0.000 0.504 49 L N 1.767 122.870 121.223 -0.201 0.000 2.375 49 L HA 0.143 4.492 4.340 0.015 0.000 0.271 49 L C 0.660 177.439 176.870 -0.151 0.000 1.107 49 L CA -0.380 54.281 54.840 -0.298 0.000 0.806 49 L CB 1.355 43.325 42.059 -0.150 0.000 1.146 49 L HN 0.145 nan 8.230 nan 0.000 0.447 50 S N 1.354 116.952 115.700 -0.169 0.000 2.654 50 S HA 0.438 4.917 4.470 0.015 0.000 0.283 50 S C 0.906 175.506 174.600 -0.000 0.000 1.180 50 S CA -0.224 57.937 58.200 -0.064 0.000 1.021 50 S CB 1.778 64.950 63.200 -0.046 0.000 1.018 50 S HN 0.705 nan 8.310 nan 0.000 0.532 51 A N 1.544 124.363 122.820 -0.001 0.000 1.917 51 A HA -0.159 4.170 4.320 0.015 0.000 0.219 51 A C 2.249 179.866 177.584 0.055 0.000 1.182 51 A CA 1.891 53.933 52.037 0.008 0.000 0.633 51 A CB -0.877 18.107 19.000 -0.026 0.000 0.819 51 A HN 0.942 nan 8.150 nan 0.000 0.448 52 R N -0.637 119.888 120.500 0.042 0.000 2.090 52 R HA -0.116 4.233 4.340 0.015 0.000 0.228 52 R C 1.381 177.722 176.300 0.069 0.000 1.110 52 R CA 1.522 57.654 56.100 0.054 0.000 0.973 52 R CB -0.227 30.101 30.300 0.047 0.000 0.869 52 R HN 0.457 nan 8.270 nan 0.000 0.440 53 D N -0.156 120.275 120.400 0.052 0.000 2.117 53 D HA -0.189 4.460 4.640 0.015 0.000 0.197 53 D C 1.521 177.845 176.300 0.040 0.000 0.987 53 D CA 1.121 55.142 54.000 0.035 0.000 0.829 53 D CB -0.265 40.476 40.800 -0.098 0.000 0.961 53 D HN 0.202 nan 8.370 nan 0.000 0.460 54 F N 1.473 121.379 119.950 -0.075 0.000 2.075 54 F HA -0.207 4.329 4.527 0.015 0.000 0.297 54 F C 2.614 178.389 175.800 -0.042 0.000 1.113 54 F CA 1.521 59.478 58.000 -0.071 0.000 1.218 54 F CB -0.039 38.908 39.000 -0.089 0.000 0.984 54 F HN -0.119 nan 8.300 nan 0.000 0.472 55 Q N 0.963 120.925 119.800 0.270 0.000 2.062 55 Q HA -0.323 4.026 4.340 0.015 0.000 0.209 55 Q C 2.180 178.233 176.000 0.089 0.000 0.996 55 Q CA 2.252 58.151 55.803 0.159 0.000 0.859 55 Q CB -0.388 28.405 28.738 0.093 0.000 0.920 55 Q HN 0.434 nan 8.270 nan 0.000 0.415 56 K N -0.056 120.385 120.400 0.067 0.000 2.015 56 K HA -0.219 4.110 4.320 0.015 0.000 0.216 56 K C 2.282 178.898 176.600 0.025 0.000 1.052 56 K CA 1.641 57.957 56.287 0.049 0.000 0.937 56 K CB -0.410 32.127 32.500 0.062 0.000 0.719 56 K HN 0.196 nan 8.250 nan 0.000 0.446 57 L N 2.077 123.286 121.223 -0.023 0.000 1.997 57 L HA -0.259 4.090 4.340 0.015 0.000 0.216 57 L C 1.891 178.712 176.870 -0.081 0.000 1.074 57 L CA 1.895 56.678 54.840 -0.094 0.000 0.763 57 L CB -0.429 41.440 42.059 -0.318 0.000 0.890 57 L HN 0.233 nan 8.230 nan 0.000 0.434 58 E N -1.307 118.853 120.200 -0.066 0.000 2.268 58 E HA -0.237 4.122 4.350 0.015 0.000 0.195 58 E C 2.216 178.823 176.600 0.012 0.000 0.995 58 E CA 0.768 57.165 56.400 -0.005 0.000 0.836 58 E CB -0.015 29.741 29.700 0.093 0.000 0.763 58 E HN 0.457 nan 8.360 nan 0.000 0.491 59 R N 1.207 121.719 120.500 0.019 0.000 2.060 59 R HA -0.136 4.213 4.340 0.015 0.000 0.225 59 R C 2.318 178.626 176.300 0.014 0.000 1.155 59 R CA 1.561 57.671 56.100 0.016 0.000 0.930 59 R CB -0.095 30.218 30.300 0.022 0.000 0.829 59 R HN 0.035 nan 8.270 nan 0.000 0.433 60 E N 0.111 120.333 120.200 0.037 0.000 2.065 60 E HA -0.292 4.067 4.350 0.015 0.000 0.201 60 E C 1.742 178.349 176.600 0.011 0.000 1.016 60 E CA 1.714 58.149 56.400 0.057 0.000 0.818 60 E CB -0.245 29.527 29.700 0.119 0.000 0.749 60 E HN 0.461 nan 8.360 nan 0.000 0.453 61 A N 1.656 124.486 122.820 0.017 0.000 1.870 61 A HA -0.355 3.974 4.320 0.015 0.000 0.219 61 A C 2.273 179.833 177.584 -0.040 0.000 1.286 61 A CA 2.521 54.551 52.037 -0.011 0.000 0.682 61 A CB -1.103 17.896 19.000 -0.001 0.000 0.844 61 A HN 0.421 nan 8.150 nan 0.000 0.460 62 R N -0.326 120.157 120.500 -0.027 0.000 2.103 62 R HA -0.150 4.199 4.340 0.015 0.000 0.242 62 R C 2.100 178.366 176.300 -0.056 0.000 1.142 62 R CA 1.966 58.046 56.100 -0.033 0.000 0.960 62 R CB -0.471 29.819 30.300 -0.018 0.000 0.858 62 R HN 0.636 nan 8.270 nan 0.000 0.439 63 I N 0.325 120.854 120.570 -0.068 0.000 2.090 63 I HA -0.373 3.806 4.170 0.015 0.000 0.236 63 I C 2.570 178.586 176.117 -0.169 0.000 1.064 63 I CA 1.447 62.686 61.300 -0.101 0.000 1.324 63 I CB -0.590 37.357 38.000 -0.088 0.000 1.044 63 I HN 0.351 nan 8.210 nan 0.000 0.399 64 C N 0.643 119.788 119.300 -0.257 0.000 2.396 64 C HA -0.204 4.265 4.460 0.015 0.000 0.277 64 C C 2.909 177.791 174.990 -0.181 0.000 1.231 64 C CA 1.004 59.822 59.018 -0.334 0.000 1.775 64 C CB -1.429 26.138 27.740 -0.289 0.000 2.036 64 C HN 0.507 nan 8.230 nan 0.000 0.484 65 R N 1.901 122.322 120.500 -0.130 0.000 2.091 65 R HA -0.125 4.224 4.340 0.015 0.000 0.238 65 R C 1.968 178.232 176.300 -0.059 0.000 1.136 65 R CA 1.722 57.766 56.100 -0.092 0.000 0.959 65 R CB -0.542 29.717 30.300 -0.068 0.000 0.856 65 R HN 0.575 nan 8.270 nan 0.000 0.437 66 K N -0.184 120.182 120.400 -0.058 0.000 2.057 66 K HA -0.031 4.298 4.320 0.015 0.000 0.206 66 K C 0.246 176.853 176.600 0.011 0.000 1.050 66 K CA 0.933 57.202 56.287 -0.030 0.000 0.935 66 K CB -0.232 32.237 32.500 -0.051 0.000 0.715 66 K HN 0.148 nan 8.250 nan 0.000 0.439 67 L N 2.141 123.367 121.223 0.005 0.000 2.319 67 L HA 0.156 4.505 4.340 0.015 0.000 0.280 67 L C -0.154 176.831 176.870 0.190 0.000 1.099 67 L CA -0.151 54.786 54.840 0.163 0.000 0.828 67 L CB 0.790 42.925 42.059 0.127 0.000 1.150 67 L HN 0.085 nan 8.230 nan 0.000 0.442 68 Q N 3.066 123.049 119.800 0.305 0.000 2.310 68 Q HA 0.512 4.861 4.340 0.015 0.000 0.270 68 Q C -1.424 174.557 176.000 -0.032 0.000 1.025 68 Q CA -0.763 55.112 55.803 0.120 0.000 0.772 68 Q CB 2.608 31.403 28.738 0.095 0.000 1.253 68 Q HN 0.566 nan 8.270 nan 0.000 0.450 69 H N 1.421 120.384 119.070 -0.177 0.000 3.068 69 H HA 0.206 4.771 4.556 0.016 0.000 0.342 69 H C -2.334 172.928 175.328 -0.111 0.000 1.284 69 H CA -1.171 54.701 56.048 -0.293 0.000 1.181 69 H CB 1.788 31.238 29.762 -0.519 0.000 1.898 69 H HN 0.252 nan 8.280 nan 0.000 0.540 70 P HA -0.042 nan 4.420 nan 0.000 0.218 70 P C -0.201 177.028 177.300 -0.118 0.000 1.148 70 P CA 1.364 64.268 63.100 -0.326 0.000 0.822 70 P CB 0.231 31.679 31.700 -0.420 0.000 0.784 71 N N -0.911 117.803 118.700 0.022 0.000 2.320 71 N HA 0.230 4.979 4.740 0.015 0.000 0.237 71 N C -0.364 175.303 175.510 0.262 0.000 1.129 71 N CA 0.017 53.191 53.050 0.207 0.000 0.854 71 N CB 0.065 38.715 38.487 0.271 0.000 1.083 71 N HN 0.126 nan 8.380 nan 0.000 0.504 72 I N 0.837 121.546 120.570 0.231 0.000 2.517 72 I HA 0.157 4.336 4.170 0.015 0.000 0.280 72 I C -0.343 175.881 176.117 0.178 0.000 1.061 72 I CA -0.980 60.472 61.300 0.254 0.000 1.091 72 I CB 1.946 40.119 38.000 0.289 0.000 1.205 72 I HN -0.226 nan 8.210 nan 0.000 0.459 73 V N 6.481 126.507 119.914 0.187 0.000 2.725 73 V HA -0.116 4.013 4.120 0.015 0.000 0.283 73 V C 1.134 177.327 176.094 0.165 0.000 0.977 73 V CA 0.512 62.912 62.300 0.167 0.000 1.184 73 V CB -0.915 30.976 31.823 0.114 0.000 0.863 73 V HN 0.603 nan 8.190 nan 0.000 0.459 74 R N 3.720 124.270 120.500 0.083 0.000 2.401 74 R HA 0.173 4.522 4.340 0.015 0.000 0.299 74 R C -0.226 175.929 176.300 -0.242 0.000 1.064 74 R CA -0.703 55.305 56.100 -0.155 0.000 1.000 74 R CB 0.815 30.886 30.300 -0.382 0.000 0.973 74 R HN 0.531 nan 8.270 nan 0.000 0.438 75 L N 5.426 126.520 121.223 -0.215 0.000 2.325 75 L HA 0.090 4.439 4.340 0.015 0.000 0.284 75 L C 1.097 177.716 176.870 -0.418 0.000 1.089 75 L CA 0.420 55.013 54.840 -0.411 0.000 0.836 75 L CB 0.239 42.081 42.059 -0.362 0.000 1.184 75 L HN 0.538 nan 8.230 nan 0.000 0.444 76 H N 2.204 121.138 119.070 -0.227 0.000 2.486 76 H HA 0.255 4.820 4.556 0.016 0.000 0.287 76 H C -0.116 175.090 175.328 -0.204 0.000 1.010 76 H CA 0.348 56.283 56.048 -0.188 0.000 1.324 76 H CB 0.726 30.334 29.762 -0.258 0.000 1.446 76 H HN 0.601 nan 8.280 nan 0.000 0.537 77 D N -0.930 119.380 120.400 -0.150 0.000 2.615 77 D HA 0.214 4.863 4.640 0.015 0.000 0.267 77 D C -1.181 175.025 176.300 -0.156 0.000 1.236 77 D CA -0.420 53.513 54.000 -0.111 0.000 0.839 77 D CB 2.350 43.121 40.800 -0.048 0.000 1.380 77 D HN -0.065 nan 8.370 nan 0.000 0.433 78 S N 1.149 116.796 115.700 -0.088 0.000 2.609 78 S HA 0.541 5.020 4.470 0.015 0.000 0.250 78 S C -1.224 173.325 174.600 -0.086 0.000 1.112 78 S CA -0.590 57.541 58.200 -0.115 0.000 1.102 78 S CB -0.162 63.059 63.200 0.034 0.000 1.124 78 S HN 0.330 nan 8.310 nan 0.000 0.460 79 I N 3.229 123.675 120.570 -0.207 0.000 2.525 79 I HA 0.512 4.691 4.170 0.015 0.000 0.301 79 I C -0.294 175.785 176.117 -0.063 0.000 0.992 79 I CA -0.873 60.385 61.300 -0.069 0.000 1.162 79 I CB 1.983 39.968 38.000 -0.024 0.000 1.332 79 I HN 0.455 nan 8.210 nan 0.000 0.458 80 Q N 5.040 124.955 119.800 0.191 0.000 2.381 80 Q HA 0.287 4.636 4.340 0.015 0.000 0.263 80 Q C -1.291 174.844 176.000 0.225 0.000 1.030 80 Q CA -0.230 55.792 55.803 0.365 0.000 0.772 80 Q CB 1.163 30.137 28.738 0.393 0.000 1.232 80 Q HN 0.493 nan 8.270 nan 0.000 0.476 81 E N 3.934 124.302 120.200 0.280 0.000 2.103 81 E HA 0.150 4.509 4.350 0.015 0.000 0.254 81 E C -0.186 176.538 176.600 0.206 0.000 0.940 81 E CA -0.185 56.347 56.400 0.219 0.000 0.771 81 E CB 0.884 30.723 29.700 0.232 0.000 1.153 81 E HN 0.836 nan 8.360 nan 0.000 0.428 82 E N 1.771 122.047 120.200 0.125 0.000 3.989 82 E HA -0.383 3.976 4.350 0.015 0.000 0.213 82 E C 0.712 177.320 176.600 0.013 0.000 1.243 82 E CA 3.006 59.444 56.400 0.063 0.000 2.156 82 E CB -1.368 28.363 29.700 0.052 0.000 1.852 82 E HN 0.467 nan 8.360 nan 0.000 0.298 83 S N -0.981 114.674 115.700 -0.074 0.000 2.603 83 S HA 0.436 4.915 4.470 0.015 0.000 0.232 83 S C 0.267 174.574 174.600 -0.489 0.000 1.016 83 S CA -0.146 57.873 58.200 -0.303 0.000 0.976 83 S CB 0.273 63.189 63.200 -0.473 0.000 0.921 83 S HN 0.247 nan 8.310 nan 0.000 0.516 84 F N 1.496 121.506 119.950 0.101 0.000 2.540 84 F HA 0.496 5.032 4.527 0.015 0.000 0.317 84 F C -0.105 175.766 175.800 0.119 0.000 1.104 84 F CA -1.119 56.891 58.000 0.018 0.000 0.913 84 F CB 1.494 40.411 39.000 -0.139 0.000 1.170 84 F HN 0.109 nan 8.300 nan 0.000 0.450 85 H N 2.537 121.672 119.070 0.108 0.000 2.504 85 H HA 0.436 5.001 4.556 0.015 0.000 0.322 85 H C -1.475 173.830 175.328 -0.039 0.000 1.055 85 H CA -0.689 55.418 56.048 0.100 0.000 1.231 85 H CB 0.650 30.410 29.762 -0.002 0.000 1.417 85 H HN 0.362 nan 8.280 nan 0.000 0.472 86 Y N 4.589 124.558 120.300 -0.551 0.000 2.323 86 Y HA 0.356 4.915 4.550 0.015 0.000 0.331 86 Y C -0.292 175.304 175.900 -0.507 0.000 1.092 86 Y CA -0.977 56.826 58.100 -0.494 0.000 1.150 86 Y CB 1.028 39.145 38.460 -0.572 0.000 1.200 86 Y HN 0.457 nan 8.280 nan 0.000 0.472 87 L N 3.976 125.072 121.223 -0.212 0.000 2.372 87 L HA 0.435 4.784 4.340 0.015 0.000 0.273 87 L C -1.020 175.622 176.870 -0.380 0.000 0.989 87 L CA -0.937 53.720 54.840 -0.304 0.000 0.841 87 L CB 1.491 43.411 42.059 -0.230 0.000 1.225 87 L HN 0.338 nan 8.230 nan 0.000 0.414 88 V N 3.911 123.577 119.914 -0.413 0.000 2.405 88 V HA 0.256 4.385 4.120 0.015 0.000 0.264 88 V C -0.170 175.728 176.094 -0.326 0.000 1.048 88 V CA 0.189 62.288 62.300 -0.334 0.000 0.966 88 V CB 0.315 31.894 31.823 -0.406 0.000 1.015 88 V HN 0.334 nan 8.190 nan 0.000 0.477 89 F N 1.627 121.653 119.950 0.127 0.000 2.507 89 F HA 0.469 5.005 4.527 0.015 0.000 0.327 89 F C 0.671 176.732 175.800 0.436 0.000 1.068 89 F CA -1.313 56.809 58.000 0.203 0.000 0.965 89 F CB 1.069 40.141 39.000 0.120 0.000 1.192 89 F HN 0.406 nan 8.300 nan 0.000 0.476 90 D N 1.669 122.464 120.400 0.659 0.000 2.703 90 D HA -0.042 4.607 4.640 0.015 0.000 0.225 90 D C -0.333 176.181 176.300 0.357 0.000 1.119 90 D CA 0.433 54.744 54.000 0.519 0.000 0.845 90 D CB 0.428 41.434 40.800 0.344 0.000 1.182 90 D HN 0.262 nan 8.370 nan 0.000 0.493 91 L N 3.545 124.905 121.223 0.229 0.000 2.313 91 L HA 0.272 4.621 4.340 0.015 0.000 0.282 91 L C -0.794 176.133 176.870 0.095 0.000 1.092 91 L CA -0.086 54.839 54.840 0.140 0.000 0.831 91 L CB 1.013 43.107 42.059 0.058 0.000 1.159 91 L HN 0.103 nan 8.230 nan 0.000 0.442 92 V N 4.001 123.966 119.914 0.085 0.000 2.715 92 V HA 0.589 4.718 4.120 0.015 0.000 0.310 92 V C 0.515 176.636 176.094 0.045 0.000 1.054 92 V CA 0.154 62.489 62.300 0.059 0.000 0.928 92 V CB 1.967 33.822 31.823 0.055 0.000 1.007 92 V HN 0.886 nan 8.190 nan 0.000 0.437 93 T N -1.691 112.885 114.554 0.036 0.000 3.253 93 T HA 0.166 4.525 4.350 0.015 0.000 0.299 93 T C 1.141 175.858 174.700 0.028 0.000 0.927 93 T CA 0.518 62.636 62.100 0.030 0.000 0.926 93 T CB 0.374 69.257 68.868 0.024 0.000 1.183 93 T HN 0.768 nan 8.240 nan 0.000 0.557 94 G N 0.897 109.716 108.800 0.032 0.000 2.838 94 G HA2 0.519 4.488 3.960 0.015 0.000 0.210 94 G HA3 0.519 4.488 3.960 0.015 0.000 0.210 94 G C 1.022 175.946 174.900 0.041 0.000 1.153 94 G CA 0.186 45.307 45.100 0.034 0.000 0.778 94 G HN 1.081 nan 8.290 nan 0.000 0.539 95 G N 0.048 108.872 108.800 0.040 0.000 2.741 95 G HA2 -0.191 3.778 3.960 0.015 0.000 0.222 95 G HA3 -0.191 3.778 3.960 0.015 0.000 0.222 95 G C -0.322 174.612 174.900 0.056 0.000 1.364 95 G CA -0.321 44.807 45.100 0.046 0.000 0.866 95 G HN 0.485 nan 8.290 nan 0.000 0.555 96 E N -0.693 119.552 120.200 0.074 0.000 2.392 96 E HA 0.340 4.699 4.350 0.015 0.000 0.259 96 E C 1.508 178.175 176.600 0.112 0.000 1.108 96 E CA -0.180 56.275 56.400 0.091 0.000 0.916 96 E CB 0.927 30.700 29.700 0.122 0.000 0.989 96 E HN 0.679 nan 8.360 nan 0.000 0.432 97 L N 2.591 123.875 121.223 0.102 0.000 2.376 97 L HA -0.050 4.299 4.340 0.015 0.000 0.219 97 L C 1.444 178.387 176.870 0.122 0.000 1.133 97 L CA 1.341 56.238 54.840 0.095 0.000 0.816 97 L CB -0.391 41.697 42.059 0.049 0.000 0.933 97 L HN 0.652 nan 8.230 nan 0.000 0.449 98 F N 0.586 120.546 119.950 0.017 0.000 2.031 98 F HA -0.171 4.365 4.527 0.014 0.000 0.295 98 F C 2.336 178.165 175.800 0.048 0.000 1.133 98 F CA 1.834 59.854 58.000 0.033 0.000 1.188 98 F CB -0.211 38.806 39.000 0.027 0.000 0.974 98 F HN 0.081 nan 8.300 nan 0.000 0.473 99 E N 0.216 120.513 120.200 0.161 0.000 2.333 99 E HA -0.223 4.136 4.350 0.015 0.000 0.198 99 E C 1.554 178.145 176.600 -0.015 0.000 1.007 99 E CA 1.309 57.734 56.400 0.041 0.000 0.845 99 E CB -0.497 29.287 29.700 0.139 0.000 0.766 99 E HN 0.579 nan 8.360 nan 0.000 0.507 100 D N -0.017 120.396 120.400 0.022 0.000 2.201 100 D HA 0.001 4.650 4.640 0.015 0.000 0.209 100 D C 2.019 178.357 176.300 0.064 0.000 0.961 100 D CA 0.404 54.435 54.000 0.051 0.000 0.861 100 D CB 0.031 40.898 40.800 0.111 0.000 0.997 100 D HN 0.066 nan 8.370 nan 0.000 0.486 101 I N 0.762 121.358 120.570 0.043 0.000 2.127 101 I HA -0.267 3.912 4.170 0.015 0.000 0.241 101 I C 2.606 178.702 176.117 -0.035 0.000 1.075 101 I CA 1.419 62.750 61.300 0.053 0.000 1.334 101 I CB -0.539 37.428 38.000 -0.055 0.000 1.040 101 I HN 0.074 nan 8.210 nan 0.000 0.405 102 V N -0.046 119.751 119.914 -0.195 0.000 2.324 102 V HA -0.293 3.836 4.120 0.015 0.000 0.250 102 V C 2.600 178.643 176.094 -0.084 0.000 1.060 102 V CA 1.867 64.052 62.300 -0.192 0.000 1.042 102 V CB -1.536 30.091 31.823 -0.327 0.000 0.650 102 V HN 0.368 nan 8.190 nan 0.000 0.450 103 A N 1.217 123.998 122.820 -0.066 0.000 1.877 103 A HA -0.141 4.188 4.320 0.015 0.000 0.216 103 A C 2.363 179.917 177.584 -0.050 0.000 1.186 103 A CA 2.069 54.080 52.037 -0.044 0.000 0.620 103 A CB -0.533 18.447 19.000 -0.034 0.000 0.822 103 A HN 0.641 nan 8.150 nan 0.000 0.443 104 R N -1.163 119.306 120.500 -0.051 0.000 2.317 104 R HA 0.215 4.564 4.340 0.015 0.000 0.208 104 R C 0.507 176.750 176.300 -0.096 0.000 0.914 104 R CA 0.591 56.627 56.100 -0.108 0.000 1.060 104 R CB -0.027 30.174 30.300 -0.165 0.000 1.015 104 R HN 0.701 nan 8.270 nan 0.000 0.498 105 E N -1.289 118.912 120.200 0.001 0.000 4.609 105 E HA -0.316 4.043 4.350 0.015 0.000 0.178 105 E C -0.031 176.725 176.600 0.260 0.000 1.274 105 E CA 2.071 58.536 56.400 0.108 0.000 2.344 105 E CB -1.053 28.739 29.700 0.153 0.000 1.833 105 E HN 0.386 nan 8.360 nan 0.000 0.404 106 F N -2.625 117.361 119.950 0.061 0.000 2.831 106 F HA 0.693 5.229 4.527 0.015 0.000 0.318 106 F C -1.111 174.832 175.800 0.239 0.000 1.174 106 F CA -1.311 56.763 58.000 0.124 0.000 0.918 106 F CB 0.914 39.912 39.000 -0.004 0.000 1.364 106 F HN -0.116 nan 8.300 nan 0.000 0.475 107 Y N 0.959 121.298 120.300 0.065 0.000 2.567 107 Y HA 0.544 5.103 4.550 0.016 0.000 0.333 107 Y C 0.792 176.708 175.900 0.027 0.000 1.106 107 Y CA -0.783 57.292 58.100 -0.041 0.000 1.157 107 Y CB 2.221 40.695 38.460 0.024 0.000 1.277 107 Y HN 0.898 nan 8.280 nan 0.000 0.490 108 S N -0.274 115.465 115.700 0.065 0.000 2.634 108 S HA 0.058 4.537 4.470 0.015 0.000 0.254 108 S C 0.651 175.340 174.600 0.147 0.000 1.299 108 S CA -0.345 57.895 58.200 0.067 0.000 0.974 108 S CB 0.662 63.846 63.200 -0.027 0.000 1.001 108 S HN 0.803 nan 8.310 nan 0.000 0.584 109 E N 0.311 120.584 120.200 0.121 0.000 2.086 109 E HA 0.002 4.361 4.350 0.015 0.000 0.190 109 E C 2.405 178.989 176.600 -0.027 0.000 0.975 109 E CA 0.823 57.346 56.400 0.204 0.000 0.813 109 E CB -0.435 29.433 29.700 0.279 0.000 0.768 109 E HN 0.730 nan 8.360 nan 0.000 0.457 110 A N 2.114 124.879 122.820 -0.092 0.000 1.865 110 A HA -0.236 4.094 4.320 0.015 0.000 0.217 110 A C 1.780 179.311 177.584 -0.090 0.000 1.191 110 A CA 1.869 53.801 52.037 -0.175 0.000 0.623 110 A CB -0.525 18.395 19.000 -0.134 0.000 0.826 110 A HN 0.094 nan 8.150 nan 0.000 0.444 111 D N -0.016 120.385 120.400 0.001 0.000 2.149 111 D HA -0.082 4.567 4.640 0.015 0.000 0.198 111 D C 2.196 178.671 176.300 0.291 0.000 0.990 111 D CA 1.491 55.562 54.000 0.118 0.000 0.839 111 D CB -0.390 40.425 40.800 0.024 0.000 0.948 111 D HN 0.446 nan 8.370 nan 0.000 0.460 112 A N 0.503 123.477 122.820 0.257 0.000 1.855 112 A HA -0.163 4.166 4.320 0.015 0.000 0.215 112 A C 2.341 180.019 177.584 0.158 0.000 1.191 112 A CA 2.101 54.285 52.037 0.244 0.000 0.613 112 A CB -0.865 18.334 19.000 0.332 0.000 0.829 112 A HN 0.237 nan 8.150 nan 0.000 0.442 113 S N -1.060 114.573 115.700 -0.111 0.000 2.365 113 S HA -0.305 4.174 4.470 0.015 0.000 0.225 113 S C 2.018 176.588 174.600 -0.051 0.000 1.039 113 S CA 2.141 60.156 58.200 -0.308 0.000 1.033 113 S CB -0.622 61.958 63.200 -1.034 0.000 0.887 113 S HN 0.780 nan 8.310 nan 0.000 0.447 114 H N 0.600 119.602 119.070 -0.114 0.000 2.251 114 H HA -0.129 4.436 4.556 0.015 0.000 0.294 114 H C 2.702 178.039 175.328 0.016 0.000 1.078 114 H CA 2.333 58.355 56.048 -0.043 0.000 1.246 114 H CB -1.248 28.493 29.762 -0.035 0.000 1.358 114 H HN 0.528 nan 8.280 nan 0.000 0.488 115 C N -0.265 119.048 119.300 0.022 0.000 2.376 115 C HA -0.209 4.260 4.460 0.015 0.000 0.275 115 C C 2.901 177.860 174.990 -0.052 0.000 1.200 115 C CA 1.502 60.504 59.018 -0.026 0.000 1.756 115 C CB -1.539 26.251 27.740 0.083 0.000 2.050 115 C HN 0.724 nan 8.230 nan 0.000 0.460 116 I N 0.795 121.373 120.570 0.014 0.000 2.179 116 I HA -0.223 3.956 4.170 0.015 0.000 0.242 116 I C 2.647 178.775 176.117 0.017 0.000 1.088 116 I CA 2.177 63.501 61.300 0.039 0.000 1.357 116 I CB -0.846 37.236 38.000 0.136 0.000 1.051 116 I HN 0.549 nan 8.210 nan 0.000 0.409 117 Q N -0.130 119.675 119.800 0.008 0.000 2.133 117 Q HA -0.318 4.032 4.340 0.015 0.000 0.208 117 Q C 2.177 178.158 176.000 -0.032 0.000 0.991 117 Q CA 2.122 57.923 55.803 -0.002 0.000 0.867 117 Q CB -0.153 28.574 28.738 -0.018 0.000 0.911 117 Q HN 0.633 nan 8.270 nan 0.000 0.417 118 Q N 0.039 119.779 119.800 -0.099 0.000 2.030 118 Q HA -0.177 4.172 4.340 0.015 0.000 0.204 118 Q C 2.251 178.248 176.000 -0.004 0.000 0.986 118 Q CA 1.867 57.627 55.803 -0.071 0.000 0.843 118 Q CB -0.235 28.420 28.738 -0.138 0.000 0.904 118 Q HN 0.521 nan 8.270 nan 0.000 0.420 119 I N 0.734 121.294 120.570 -0.017 0.000 2.264 119 I HA -0.294 3.885 4.170 0.015 0.000 0.248 119 I C 2.291 178.399 176.117 -0.014 0.000 1.111 119 I CA 1.043 62.337 61.300 -0.009 0.000 1.382 119 I CB -0.444 37.542 38.000 -0.022 0.000 1.060 119 I HN 0.207 nan 8.210 nan 0.000 0.418 120 L N 0.512 121.729 121.223 -0.010 0.000 2.131 120 L HA -0.209 4.140 4.340 0.015 0.000 0.210 120 L C 2.590 179.445 176.870 -0.025 0.000 1.092 120 L CA 1.529 56.358 54.840 -0.019 0.000 0.759 120 L CB -0.426 41.640 42.059 0.012 0.000 0.903 120 L HN 0.335 nan 8.230 nan 0.000 0.435 121 E N -0.527 119.676 120.200 0.005 0.000 2.051 121 E HA -0.165 4.194 4.350 0.015 0.000 0.189 121 E C 2.284 178.828 176.600 -0.093 0.000 0.979 121 E CA 1.350 57.757 56.400 0.012 0.000 0.803 121 E CB -0.088 29.676 29.700 0.106 0.000 0.761 121 E HN 0.484 nan 8.360 nan 0.000 0.451 122 S N 1.236 116.900 115.700 -0.061 0.000 2.383 122 S HA -0.176 4.304 4.470 0.015 0.000 0.229 122 S C 2.061 176.666 174.600 0.008 0.000 1.030 122 S CA 0.808 58.950 58.200 -0.097 0.000 1.002 122 S CB -0.256 63.002 63.200 0.097 0.000 0.829 122 S HN 0.076 nan 8.310 nan 0.000 0.467 123 I N 2.888 123.441 120.570 -0.027 0.000 2.133 123 I HA -0.023 4.156 4.170 0.015 0.000 0.238 123 I C 3.150 179.151 176.117 -0.193 0.000 1.074 123 I CA 1.206 62.445 61.300 -0.102 0.000 1.342 123 I CB -1.922 35.953 38.000 -0.207 0.000 1.053 123 I HN 0.439 nan 8.210 nan 0.000 0.404 124 A N -0.060 122.660 122.820 -0.166 0.000 1.997 124 A HA -0.314 4.015 4.320 0.015 0.000 0.221 124 A C 2.341 179.955 177.584 0.050 0.000 1.172 124 A CA 1.975 53.965 52.037 -0.080 0.000 0.645 124 A CB -1.161 17.829 19.000 -0.018 0.000 0.813 124 A HN 0.534 nan 8.150 nan 0.000 0.454 125 Y N 0.046 120.284 120.300 -0.103 0.000 2.109 125 Y HA -0.253 4.306 4.550 0.015 0.000 0.285 125 Y C 2.673 178.581 175.900 0.014 0.000 1.131 125 Y CA 1.459 59.504 58.100 -0.092 0.000 1.121 125 Y CB -1.003 37.276 38.460 -0.301 0.000 0.987 125 Y HN 0.369 nan 8.280 nan 0.000 0.495 126 C N 0.540 119.836 119.300 -0.007 0.000 2.385 126 C HA -0.274 4.195 4.460 0.015 0.000 0.275 126 C C 2.630 177.650 174.990 0.051 0.000 1.207 126 C CA 1.727 60.743 59.018 -0.003 0.000 1.760 126 C CB -1.727 26.147 27.740 0.224 0.000 2.051 126 C HN 0.648 nan 8.230 nan 0.000 0.467 127 H N 0.547 119.591 119.070 -0.043 0.000 2.457 127 H HA -0.121 4.443 4.556 0.014 0.000 0.297 127 H C 2.326 177.623 175.328 -0.051 0.000 1.092 127 H CA 1.572 57.605 56.048 -0.026 0.000 1.309 127 H CB -0.051 29.718 29.762 0.012 0.000 1.382 127 H HN 0.643 nan 8.280 nan 0.000 0.535 128 S N 0.046 115.768 115.700 0.036 0.000 2.558 128 S HA 0.008 4.487 4.470 0.015 0.000 0.217 128 S C 1.016 175.555 174.600 -0.100 0.000 0.975 128 S CA -0.011 58.176 58.200 -0.021 0.000 0.912 128 S CB 0.168 63.367 63.200 -0.001 0.000 0.776 128 S HN 0.335 nan 8.310 nan 0.000 0.526 129 N N 1.235 119.834 118.700 -0.169 0.000 2.467 129 N HA 0.242 4.991 4.740 0.015 0.000 0.278 129 N C 0.808 176.247 175.510 -0.119 0.000 1.306 129 N CA 0.424 53.367 53.050 -0.179 0.000 0.905 129 N CB 0.785 39.086 38.487 -0.311 0.000 1.236 129 N HN 0.560 nan 8.380 nan 0.000 0.509 130 G N 1.051 109.798 108.800 -0.089 0.000 2.225 130 G HA2 -0.265 3.704 3.960 0.015 0.000 0.272 130 G HA3 -0.265 3.704 3.960 0.015 0.000 0.272 130 G C 0.131 174.971 174.900 -0.100 0.000 0.996 130 G CA 0.196 45.243 45.100 -0.088 0.000 0.710 130 G HN 0.337 nan 8.290 nan 0.000 0.522 131 I N 0.795 121.313 120.570 -0.085 0.000 2.321 131 I HA 0.427 4.606 4.170 0.015 0.000 0.291 131 I C 0.480 176.577 176.117 -0.033 0.000 0.998 131 I CA -0.924 60.346 61.300 -0.050 0.000 1.227 131 I CB 1.288 39.284 38.000 -0.006 0.000 1.368 131 I HN -0.152 nan 8.210 nan 0.000 0.466 132 V N 6.220 126.092 119.914 -0.070 0.000 2.483 132 V HA 0.246 4.375 4.120 0.015 0.000 0.295 132 V C 1.079 177.196 176.094 0.039 0.000 1.035 132 V CA -0.469 61.805 62.300 -0.044 0.000 0.896 132 V CB 2.005 33.757 31.823 -0.118 0.000 0.986 132 V HN 0.699 nan 8.190 nan 0.000 0.447 133 H N 4.245 123.315 119.070 0.001 0.000 2.355 133 H HA 0.108 4.672 4.556 0.014 0.000 0.303 133 H C 1.665 176.929 175.328 -0.107 0.000 1.061 133 H CA 1.811 57.808 56.048 -0.085 0.000 1.368 133 H CB 0.444 30.099 29.762 -0.178 0.000 1.412 133 H HN 0.752 nan 8.280 nan 0.000 0.523 134 R N -1.469 119.096 120.500 0.108 0.000 3.471 134 R HA -0.204 4.145 4.340 0.015 0.000 0.317 134 R C 0.430 176.696 176.300 -0.058 0.000 0.656 134 R CA 1.455 57.548 56.100 -0.010 0.000 1.624 134 R CB -1.639 28.642 30.300 -0.031 0.000 1.657 134 R HN 0.246 nan 8.270 nan 0.000 0.468 135 N N 1.404 120.099 118.700 -0.009 0.000 2.671 135 N HA 0.172 4.921 4.740 0.015 0.000 0.303 135 N C -1.028 174.239 175.510 -0.404 0.000 1.351 135 N CA -0.254 52.707 53.050 -0.149 0.000 0.991 135 N CB 0.291 38.739 38.487 -0.065 0.000 1.307 135 N HN 0.136 nan 8.380 nan 0.000 0.512 136 L N 2.008 122.972 121.223 -0.432 0.000 2.410 136 L HA 0.302 4.651 4.340 0.015 0.000 0.273 136 L C -0.051 176.507 176.870 -0.520 0.000 1.152 136 L CA 0.529 55.063 54.840 -0.510 0.000 0.855 136 L CB -0.003 41.865 42.059 -0.319 0.000 1.129 136 L HN 0.411 nan 8.230 nan 0.000 0.463 137 K N 2.789 122.873 120.400 -0.527 0.000 2.736 137 K HA 0.370 4.699 4.320 0.015 0.000 0.290 137 K C -2.858 173.550 176.600 -0.321 0.000 1.033 137 K CA -1.255 54.641 56.287 -0.651 0.000 0.852 137 K CB 0.524 32.400 32.500 -1.041 0.000 1.494 137 K HN 0.061 nan 8.250 nan 0.000 0.378 138 P HA -0.057 nan 4.420 nan 0.000 0.226 138 P C 0.025 177.344 177.300 0.031 0.000 1.153 138 P CA 0.983 64.094 63.100 0.017 0.000 0.777 138 P CB 0.145 31.962 31.700 0.196 0.000 0.794 139 E N -1.124 119.021 120.200 -0.092 0.000 2.482 139 E HA -0.020 4.339 4.350 0.015 0.000 0.196 139 E C 1.033 177.562 176.600 -0.119 0.000 1.047 139 E CA 0.491 56.807 56.400 -0.139 0.000 0.869 139 E CB -0.464 29.066 29.700 -0.283 0.000 0.836 139 E HN 0.189 nan 8.360 nan 0.000 0.520 140 N N -0.399 118.213 118.700 -0.147 0.000 2.184 140 N HA 0.153 4.902 4.740 0.015 0.000 0.206 140 N C -0.703 174.740 175.510 -0.112 0.000 1.151 140 N CA 0.057 53.018 53.050 -0.148 0.000 0.878 140 N CB 0.747 39.090 38.487 -0.239 0.000 1.014 140 N HN 0.084 nan 8.380 nan 0.000 0.512 141 L N 1.391 122.568 121.223 -0.077 0.000 2.272 141 L HA 0.477 4.826 4.340 0.015 0.000 0.289 141 L C -0.564 176.310 176.870 0.006 0.000 1.032 141 L CA -0.384 54.435 54.840 -0.035 0.000 0.810 141 L CB 1.410 43.447 42.059 -0.038 0.000 1.205 141 L HN -0.215 nan 8.230 nan 0.000 0.422 142 L N 4.702 125.937 121.223 0.020 0.000 2.346 142 L HA 0.551 4.900 4.340 0.015 0.000 0.274 142 L C -0.691 176.205 176.870 0.043 0.000 1.007 142 L CA -0.768 54.090 54.840 0.032 0.000 0.818 142 L CB 2.039 44.112 42.059 0.022 0.000 1.284 142 L HN 0.438 nan 8.230 nan 0.000 0.424 143 L N 2.372 123.623 121.223 0.048 0.000 2.255 143 L HA 0.353 4.702 4.340 0.015 0.000 0.289 143 L C 1.374 178.272 176.870 0.046 0.000 1.046 143 L CA -0.298 54.573 54.840 0.052 0.000 0.816 143 L CB 1.459 43.553 42.059 0.059 0.000 1.197 143 L HN 0.908 nan 8.230 nan 0.000 0.427 144 A N 3.333 126.180 122.820 0.046 0.000 1.935 144 A HA -0.246 4.083 4.320 0.015 0.000 0.224 144 A C 1.180 178.785 177.584 0.035 0.000 1.324 144 A CA 2.493 54.555 52.037 0.042 0.000 0.686 144 A CB -0.441 18.581 19.000 0.038 0.000 0.837 144 A HN 0.811 nan 8.150 nan 0.000 0.481 145 S N -4.594 111.125 115.700 0.031 0.000 2.752 145 S HA 0.607 5.086 4.470 0.015 0.000 0.284 145 S C 0.058 174.671 174.600 0.022 0.000 1.189 145 S CA -0.140 58.074 58.200 0.023 0.000 0.835 145 S CB 1.200 64.409 63.200 0.015 0.000 1.192 145 S HN 0.062 nan 8.310 nan 0.000 0.506 146 K N 0.867 121.275 120.400 0.015 0.000 2.217 146 K HA 0.375 4.704 4.320 0.015 0.000 0.202 146 K C 1.004 177.606 176.600 0.003 0.000 1.051 146 K CA 0.916 57.209 56.287 0.010 0.000 0.952 146 K CB -0.761 31.742 32.500 0.004 0.000 0.736 146 K HN 0.780 nan 8.250 nan 0.000 0.453 147 A N 1.519 124.341 122.820 0.002 0.000 2.587 147 A HA -0.018 4.311 4.320 0.015 0.000 0.233 147 A C -0.135 177.448 177.584 -0.002 0.000 1.049 147 A CA 0.078 52.113 52.037 -0.004 0.000 0.754 147 A CB 0.076 19.075 19.000 -0.003 0.000 0.977 147 A HN 0.019 nan 8.150 nan 0.000 0.509 148 K N 0.813 121.204 120.400 -0.016 0.000 2.326 148 K HA 0.470 4.799 4.320 0.015 0.000 0.275 148 K C 1.332 177.927 176.600 -0.008 0.000 1.018 148 K CA 1.128 57.402 56.287 -0.021 0.000 0.962 148 K CB 0.545 33.014 32.500 -0.051 0.000 0.953 148 K HN 1.549 nan 8.250 nan 0.000 0.475 149 G N 1.225 110.036 108.800 0.019 0.000 2.253 149 G HA2 -0.301 3.668 3.960 0.015 0.000 0.251 149 G HA3 -0.301 3.668 3.960 0.015 0.000 0.251 149 G C 0.311 175.274 174.900 0.105 0.000 0.998 149 G CA 0.112 45.249 45.100 0.062 0.000 0.621 149 G HN 0.911 nan 8.290 nan 0.000 0.524 150 A N 0.747 123.605 122.820 0.062 0.000 2.598 150 A HA 0.541 4.870 4.320 0.015 0.000 0.239 150 A C 1.319 178.945 177.584 0.070 0.000 1.032 150 A CA 1.390 53.460 52.037 0.055 0.000 0.760 150 A CB -0.130 18.894 19.000 0.040 0.000 0.946 150 A HN 2.265 nan 8.150 nan 0.000 0.512 151 A N 2.500 125.352 122.820 0.053 0.000 2.507 151 A HA 0.438 4.767 4.320 0.015 0.000 0.235 151 A C 0.327 177.936 177.584 0.041 0.000 1.070 151 A CA 0.113 52.174 52.037 0.039 0.000 0.768 151 A CB -0.083 18.930 19.000 0.021 0.000 1.011 151 A HN 1.413 nan 8.150 nan 0.000 0.502 152 V N 3.108 123.039 119.914 0.028 0.000 2.383 152 V HA 0.323 4.452 4.120 0.015 0.000 0.275 152 V C 0.143 176.266 176.094 0.049 0.000 1.036 152 V CA -0.460 61.861 62.300 0.035 0.000 0.889 152 V CB 0.891 32.724 31.823 0.017 0.000 0.985 152 V HN 0.806 nan 8.190 nan 0.000 0.459 153 K N 4.311 124.747 120.400 0.061 0.000 2.323 153 K HA 0.534 4.863 4.320 0.015 0.000 0.259 153 K C -0.942 175.718 176.600 0.100 0.000 0.947 153 K CA -0.989 55.355 56.287 0.094 0.000 0.819 153 K CB 2.691 35.249 32.500 0.097 0.000 1.109 153 K HN 0.458 nan 8.250 nan 0.000 0.429 154 L N 2.519 123.834 121.223 0.153 0.000 2.397 154 L HA 0.407 4.756 4.340 0.015 0.000 0.271 154 L C -0.387 176.642 176.870 0.265 0.000 1.148 154 L CA 0.656 55.582 54.840 0.145 0.000 0.825 154 L CB 0.785 42.960 42.059 0.194 0.000 1.117 154 L HN 0.898 nan 8.230 nan 0.000 0.456 155 A N 2.936 125.831 122.820 0.124 0.000 2.535 155 A HA 0.550 4.879 4.320 0.015 0.000 0.296 155 A C -0.475 177.159 177.584 0.083 0.000 1.248 155 A CA -0.030 52.135 52.037 0.213 0.000 0.686 155 A CB 0.299 19.329 19.000 0.050 0.000 1.315 155 A HN 0.746 nan 8.150 nan 0.000 0.460 156 D N -1.306 119.176 120.400 0.136 0.000 3.038 156 D HA -0.164 4.485 4.640 0.015 0.000 0.229 156 D C -0.435 175.910 176.300 0.075 0.000 1.182 156 D CA 0.853 54.915 54.000 0.104 0.000 0.852 156 D CB -1.407 39.405 40.800 0.020 0.000 0.932 156 D HN 0.461 nan 8.370 nan 0.000 0.406 157 F N -0.188 119.719 119.950 -0.071 0.000 2.664 157 F HA 0.284 4.820 4.527 0.015 0.000 0.301 157 F C 2.432 178.155 175.800 -0.128 0.000 1.126 157 F CA -0.008 57.825 58.000 -0.278 0.000 1.373 157 F CB 0.378 39.219 39.000 -0.265 0.000 1.042 157 F HN 0.372 nan 8.300 nan 0.000 0.535 158 G N 0.352 109.211 108.800 0.099 0.000 2.516 158 G HA2 -0.210 3.759 3.960 0.015 0.000 0.221 158 G HA3 -0.210 3.759 3.960 0.015 0.000 0.221 158 G C 1.489 176.412 174.900 0.039 0.000 1.107 158 G CA 0.854 45.998 45.100 0.072 0.000 0.747 158 G HN 0.431 nan 8.290 nan 0.000 0.567 159 L N -0.372 120.860 121.223 0.015 0.000 2.642 159 L HA 0.359 4.708 4.340 0.015 0.000 0.233 159 L C 1.838 178.693 176.870 -0.025 0.000 1.077 159 L CA -0.043 54.797 54.840 -0.001 0.000 0.879 159 L CB -0.140 41.922 42.059 0.005 0.000 1.151 159 L HN 0.208 nan 8.230 nan 0.000 0.495 160 A N 1.978 124.759 122.820 -0.065 0.000 2.624 160 A HA 0.139 4.468 4.320 0.015 0.000 0.231 160 A C 0.020 177.578 177.584 -0.043 0.000 1.034 160 A CA 0.541 52.536 52.037 -0.071 0.000 0.754 160 A CB -0.449 18.532 19.000 -0.031 0.000 0.953 160 A HN 0.407 nan 8.150 nan 0.000 0.509 161 I N -1.524 119.003 120.570 -0.072 0.000 3.042 161 I HA 0.727 4.906 4.170 0.015 0.000 0.310 161 I C -0.558 175.483 176.117 -0.127 0.000 1.117 161 I CA -1.034 60.197 61.300 -0.115 0.000 1.003 161 I CB 2.279 40.157 38.000 -0.203 0.000 1.228 161 I HN 0.615 nan 8.210 nan 0.000 0.443 162 E N 2.894 123.016 120.200 -0.129 0.000 2.151 162 E HA 0.588 4.948 4.350 0.015 0.000 0.275 162 E C -0.844 175.670 176.600 -0.143 0.000 0.936 162 E CA -0.893 55.438 56.400 -0.115 0.000 0.777 162 E CB 2.562 32.216 29.700 -0.077 0.000 1.108 162 E HN 0.597 nan 8.360 nan 0.000 0.401 163 V N 0.388 120.221 119.914 -0.135 0.000 3.040 163 V HA 0.542 4.671 4.120 0.015 0.000 0.312 163 V C -0.452 175.603 176.094 -0.065 0.000 1.115 163 V CA -0.915 61.316 62.300 -0.115 0.000 0.998 163 V CB 1.844 33.575 31.823 -0.153 0.000 1.042 163 V HN 0.758 nan 8.190 nan 0.000 0.433 164 N N 1.175 119.855 118.700 -0.033 0.000 2.718 164 N HA 0.276 5.025 4.740 0.015 0.000 0.298 164 N C 0.622 176.123 175.510 -0.015 0.000 1.369 164 N CA 0.216 53.252 53.050 -0.022 0.000 0.839 164 N CB -0.348 38.132 38.487 -0.011 0.000 1.108 164 N HN 0.794 nan 8.380 nan 0.000 0.489 165 D N -1.635 118.762 120.400 -0.005 0.000 2.340 165 D HA 0.078 4.727 4.640 0.015 0.000 0.220 165 D C -0.437 175.869 176.300 0.009 0.000 1.039 165 D CA 0.089 54.090 54.000 0.002 0.000 0.866 165 D CB -0.045 40.757 40.800 0.004 0.000 0.913 165 D HN 0.244 nan 8.370 nan 0.000 0.523 166 S N 0.084 115.790 115.700 0.011 0.000 2.532 166 S HA 0.277 4.756 4.470 0.015 0.000 0.301 166 S C -0.334 174.281 174.600 0.025 0.000 1.083 166 S CA -0.778 57.431 58.200 0.015 0.000 1.025 166 S CB 2.759 65.963 63.200 0.007 0.000 1.056 166 S HN 0.066 nan 8.310 nan 0.000 0.494 167 E N 0.738 120.950 120.200 0.020 0.000 2.343 167 E HA 0.635 4.994 4.350 0.015 0.000 0.269 167 E C -0.408 176.157 176.600 -0.058 0.000 1.047 167 E CA -0.378 56.031 56.400 0.016 0.000 0.874 167 E CB 1.174 30.893 29.700 0.031 0.000 1.033 167 E HN 0.667 nan 8.360 nan 0.000 0.409 168 A N 2.960 125.656 122.820 -0.207 0.000 2.601 168 A HA 0.208 4.537 4.320 0.015 0.000 0.291 168 A C -1.855 175.254 177.584 -0.791 0.000 1.075 168 A CA -0.760 51.064 52.037 -0.356 0.000 0.671 168 A CB 0.776 19.610 19.000 -0.277 0.000 1.277 168 A HN 0.749 nan 8.150 nan 0.000 0.417 169 W N 3.027 123.928 121.300 -0.666 0.000 2.303 169 W HA 0.305 4.972 4.660 0.013 0.000 0.318 169 W C -0.774 175.286 176.519 -0.764 0.000 1.362 169 W CA 0.451 57.412 57.345 -0.640 0.000 1.234 169 W CB 0.333 29.642 29.460 -0.252 0.000 1.248 169 W HN 0.742 nan 8.180 nan 0.000 0.546 170 H N 4.624 122.978 119.070 -1.194 0.000 2.475 170 H HA 0.235 4.800 4.556 0.015 0.000 0.276 170 H C 1.108 175.941 175.328 -0.824 0.000 1.126 170 H CA 0.491 56.049 56.048 -0.817 0.000 1.023 170 H CB 0.123 29.514 29.762 -0.618 0.000 1.669 170 H HN 0.690 nan 8.280 nan 0.000 0.573 171 G N 1.164 109.063 108.800 -1.502 0.000 2.796 171 G HA2 -0.239 3.730 3.960 0.015 0.000 0.571 171 G HA3 -0.239 3.730 3.960 0.015 0.000 0.571 171 G C -1.073 173.452 174.900 -0.626 0.000 1.370 171 G CA -0.695 43.942 45.100 -0.772 0.000 0.856 171 G HN 0.298 nan 8.290 nan 0.000 0.538 172 F N 1.503 121.411 119.950 -0.070 0.000 2.332 172 F HA 0.708 5.242 4.527 0.012 0.000 0.368 172 F C 0.424 176.228 175.800 0.006 0.000 1.110 172 F CA 0.532 58.575 58.000 0.071 0.000 1.087 172 F CB 0.838 40.022 39.000 0.306 0.000 1.235 172 F HN 1.315 nan 8.300 nan 0.000 0.470 173 A N 3.954 126.559 122.820 -0.357 0.000 2.594 173 A HA 0.914 5.243 4.320 0.015 0.000 0.295 173 A C -0.473 176.909 177.584 -0.337 0.000 1.071 173 A CA -0.066 51.835 52.037 -0.226 0.000 0.685 173 A CB 1.241 20.193 19.000 -0.080 0.000 1.285 173 A HN 1.490 nan 8.150 nan 0.000 0.405 174 G N -0.665 108.015 108.800 -0.200 0.000 2.373 174 G HA2 0.527 4.496 3.960 0.015 0.000 0.250 174 G HA3 0.527 4.496 3.960 0.015 0.000 0.250 174 G C -0.941 173.926 174.900 -0.055 0.000 1.304 174 G CA 0.232 45.235 45.100 -0.162 0.000 0.948 174 G HN 1.263 nan 8.290 nan 0.000 0.474 175 T N 2.614 117.174 114.554 0.010 0.000 2.841 175 T HA 0.597 4.956 4.350 0.015 0.000 0.285 175 T C -1.585 173.256 174.700 0.236 0.000 0.991 175 T CA -0.700 61.479 62.100 0.131 0.000 0.966 175 T CB 2.435 71.387 68.868 0.139 0.000 0.962 175 T HN 0.254 nan 8.240 nan 0.000 0.438 176 P HA -0.227 nan 4.420 nan 0.000 0.209 176 P C 1.705 179.152 177.300 0.246 0.000 1.080 176 P CA 1.613 64.891 63.100 0.297 0.000 0.971 176 P CB -0.167 31.677 31.700 0.240 0.000 0.768 177 G N -2.755 106.140 108.800 0.159 0.000 2.564 177 G HA2 -0.231 3.738 3.960 0.015 0.000 0.216 177 G HA3 -0.231 3.738 3.960 0.015 0.000 0.216 177 G C 0.636 175.407 174.900 -0.215 0.000 1.124 177 G CA 0.746 45.811 45.100 -0.059 0.000 0.764 177 G HN 0.369 nan 8.290 nan 0.000 0.550 178 Y N -0.769 119.624 120.300 0.155 0.000 2.453 178 Y HA 0.413 4.971 4.550 0.014 0.000 0.247 178 Y C 1.375 177.366 175.900 0.152 0.000 1.124 178 Y CA -0.927 57.267 58.100 0.156 0.000 1.243 178 Y CB 0.262 38.766 38.460 0.074 0.000 1.213 178 Y HN -0.071 nan 8.280 nan 0.000 0.523 179 L N 1.345 122.648 121.223 0.133 0.000 2.492 179 L HA 0.015 4.364 4.340 0.015 0.000 0.280 179 L C 0.780 177.514 176.870 -0.227 0.000 1.240 179 L CA 0.052 54.825 54.840 -0.112 0.000 0.831 179 L CB 0.366 42.253 42.059 -0.285 0.000 1.100 179 L HN 0.176 nan 8.230 nan 0.000 0.505 180 S N 0.826 116.238 115.700 -0.479 0.000 2.687 180 S HA 0.410 4.889 4.470 0.015 0.000 0.283 180 S C -2.064 172.032 174.600 -0.840 0.000 1.170 180 S CA -1.389 56.227 58.200 -0.974 0.000 1.008 180 S CB 1.510 64.325 63.200 -0.641 0.000 1.026 180 S HN 0.351 nan 8.310 nan 0.000 0.541 181 P HA -0.192 nan 4.420 nan 0.000 0.211 181 P C 1.761 178.851 177.300 -0.351 0.000 1.179 181 P CA 1.473 64.211 63.100 -0.603 0.000 0.910 181 P CB -0.153 31.195 31.700 -0.587 0.000 0.785 182 E N -0.067 119.960 120.200 -0.289 0.000 2.187 182 E HA -0.164 4.195 4.350 0.015 0.000 0.199 182 E C 1.838 178.451 176.600 0.021 0.000 1.004 182 E CA 1.521 57.866 56.400 -0.092 0.000 0.813 182 E CB -1.505 28.188 29.700 -0.012 0.000 0.736 182 E HN 0.122 nan 8.360 nan 0.000 0.468 183 V N 1.359 121.211 119.914 -0.104 0.000 2.407 183 V HA -0.158 3.971 4.120 0.015 0.000 0.245 183 V C 2.597 178.816 176.094 0.208 0.000 1.041 183 V CA 1.216 63.536 62.300 0.033 0.000 1.040 183 V CB -0.430 31.128 31.823 -0.442 0.000 0.671 183 V HN 0.147 nan 8.190 nan 0.000 0.455 184 L N -0.278 120.949 121.223 0.007 0.000 2.093 184 L HA -0.140 4.209 4.340 0.015 0.000 0.208 184 L C 2.331 179.193 176.870 -0.012 0.000 1.085 184 L CA 1.538 56.408 54.840 0.049 0.000 0.755 184 L CB -0.651 41.291 42.059 -0.194 0.000 0.904 184 L HN 0.238 nan 8.230 nan 0.000 0.435 185 K N 0.468 120.831 120.400 -0.062 0.000 2.515 185 K HA -0.068 4.261 4.320 0.015 0.000 0.196 185 K C 0.330 176.852 176.600 -0.129 0.000 1.038 185 K CA 0.247 56.482 56.287 -0.087 0.000 0.967 185 K CB -0.047 32.401 32.500 -0.087 0.000 0.780 185 K HN 0.136 nan 8.250 nan 0.000 0.483 186 K N 1.492 121.819 120.400 -0.121 0.000 3.069 186 K HA -0.159 4.170 4.320 0.015 0.000 0.267 186 K C -0.847 175.496 176.600 -0.429 0.000 1.082 186 K CA 0.699 56.677 56.287 -0.514 0.000 0.782 186 K CB -1.180 30.927 32.500 -0.655 0.000 1.230 186 K HN 0.299 nan 8.250 nan 0.000 0.488 187 D N 0.348 120.710 120.400 -0.064 0.000 2.383 187 D HA 0.189 4.838 4.640 0.015 0.000 0.248 187 D C -2.330 174.100 176.300 0.218 0.000 1.170 187 D CA -1.698 52.312 54.000 0.015 0.000 0.977 187 D CB 0.611 41.429 40.800 0.029 0.000 1.120 187 D HN -0.110 nan 8.370 nan 0.000 0.481 188 P HA 0.082 nan 4.420 nan 0.000 0.267 188 P C -0.941 176.441 177.300 0.137 0.000 1.209 188 P CA 0.278 63.426 63.100 0.081 0.000 0.763 188 P CB -0.071 31.628 31.700 -0.001 0.000 0.816 189 Y N 0.765 121.128 120.300 0.105 0.000 2.633 189 Y HA 0.872 5.428 4.550 0.010 0.000 0.339 189 Y C 0.038 176.034 175.900 0.161 0.000 1.045 189 Y CA -1.127 57.040 58.100 0.112 0.000 1.098 189 Y CB 0.927 39.453 38.460 0.109 0.000 1.296 189 Y HN 0.347 nan 8.280 nan 0.000 0.494 190 S N -0.360 115.561 115.700 0.368 0.000 3.576 190 S HA 0.308 4.787 4.470 0.015 0.000 0.321 190 S C 0.572 175.238 174.600 0.111 0.000 1.174 190 S CA -0.422 57.899 58.200 0.203 0.000 1.102 190 S CB 0.528 63.786 63.200 0.096 0.000 1.467 190 S HN 0.727 nan 8.310 nan 0.000 0.701 191 K N 1.288 121.665 120.400 -0.038 0.000 2.113 191 K HA -0.043 4.286 4.320 0.015 0.000 0.208 191 K C -1.362 175.297 176.600 0.099 0.000 1.047 191 K CA 2.068 58.227 56.287 -0.212 0.000 0.928 191 K CB -0.989 31.246 32.500 -0.442 0.000 0.716 191 K HN 0.338 nan 8.250 nan 0.000 0.446 192 P HA -0.127 nan 4.420 nan 0.000 0.228 192 P C 1.328 178.743 177.300 0.191 0.000 1.151 192 P CA 0.824 64.043 63.100 0.199 0.000 0.770 192 P CB -0.167 31.628 31.700 0.159 0.000 0.786 193 V N -2.535 117.455 119.914 0.128 0.000 2.392 193 V HA -0.250 3.879 4.120 0.015 0.000 0.249 193 V C 1.754 177.924 176.094 0.126 0.000 1.059 193 V CA 2.189 64.522 62.300 0.054 0.000 1.051 193 V CB -1.391 30.375 31.823 -0.096 0.000 0.658 193 V HN 0.020 nan 8.190 nan 0.000 0.455 194 D N 0.703 121.201 120.400 0.163 0.000 2.123 194 D HA -0.046 4.603 4.640 0.015 0.000 0.200 194 D C 2.296 178.688 176.300 0.154 0.000 0.976 194 D CA 1.545 55.640 54.000 0.159 0.000 0.831 194 D CB -0.170 40.778 40.800 0.247 0.000 0.974 194 D HN 0.418 nan 8.370 nan 0.000 0.469 195 I N 0.728 121.408 120.570 0.185 0.000 2.248 195 I HA -0.252 3.927 4.170 0.015 0.000 0.248 195 I C 2.374 178.581 176.117 0.151 0.000 1.107 195 I CA 0.833 62.214 61.300 0.135 0.000 1.373 195 I CB -1.133 36.958 38.000 0.151 0.000 1.055 195 I HN 0.308 nan 8.210 nan 0.000 0.418 196 W N 2.289 123.609 121.300 0.034 0.000 2.363 196 W HA -0.180 4.488 4.660 0.012 0.000 0.296 196 W C 2.427 178.969 176.519 0.039 0.000 1.212 196 W CA 2.001 59.360 57.345 0.023 0.000 1.260 196 W CB -0.055 29.405 29.460 -0.001 0.000 1.131 196 W HN 0.156 nan 8.180 nan 0.000 0.530 197 A N -0.163 122.795 122.820 0.230 0.000 2.014 197 A HA -0.167 4.162 4.320 0.015 0.000 0.218 197 A C 2.130 179.759 177.584 0.076 0.000 1.163 197 A CA 1.588 53.739 52.037 0.190 0.000 0.652 197 A CB -1.392 17.709 19.000 0.168 0.000 0.808 197 A HN 0.326 nan 8.150 nan 0.000 0.449 198 C N -1.024 118.291 119.300 0.024 0.000 2.418 198 C HA -0.030 4.439 4.460 0.015 0.000 0.280 198 C C 3.087 178.052 174.990 -0.042 0.000 1.223 198 C CA 1.046 60.060 59.018 -0.005 0.000 1.736 198 C CB -1.524 26.213 27.740 -0.005 0.000 2.056 198 C HN 0.680 nan 8.230 nan 0.000 0.459 199 G N 0.026 108.756 108.800 -0.117 0.000 2.556 199 G HA2 -0.270 3.699 3.960 0.015 0.000 0.220 199 G HA3 -0.270 3.699 3.960 0.015 0.000 0.220 199 G C 1.667 176.458 174.900 -0.182 0.000 1.156 199 G CA 1.608 46.596 45.100 -0.188 0.000 0.766 199 G HN 0.412 nan 8.290 nan 0.000 0.583 200 V N 1.166 120.940 119.914 -0.234 0.000 2.231 200 V HA -0.234 3.895 4.120 0.015 0.000 0.248 200 V C 2.838 178.942 176.094 0.017 0.000 1.054 200 V CA 2.053 64.257 62.300 -0.160 0.000 1.015 200 V CB -0.450 31.326 31.823 -0.078 0.000 0.638 200 V HN 0.451 nan 8.190 nan 0.000 0.444 201 I N -0.791 119.835 120.570 0.093 0.000 2.226 201 I HA -0.253 3.926 4.170 0.015 0.000 0.245 201 I C 2.384 178.533 176.117 0.053 0.000 1.100 201 I CA 1.239 62.607 61.300 0.113 0.000 1.374 201 I CB -0.427 37.625 38.000 0.087 0.000 1.057 201 I HN 0.324 nan 8.210 nan 0.000 0.413 202 L N 0.609 121.853 121.223 0.036 0.000 1.956 202 L HA -0.312 4.037 4.340 0.015 0.000 0.216 202 L C 2.498 179.407 176.870 0.064 0.000 1.073 202 L CA 2.068 56.930 54.840 0.037 0.000 0.762 202 L CB -1.231 40.839 42.059 0.018 0.000 0.889 202 L HN 0.224 nan 8.230 nan 0.000 0.433 203 Y N 0.057 120.341 120.300 -0.026 0.000 2.062 203 Y HA -0.369 4.190 4.550 0.016 0.000 0.273 203 Y C 2.430 178.308 175.900 -0.035 0.000 1.206 203 Y CA 2.597 60.734 58.100 0.061 0.000 1.125 203 Y CB -0.418 38.004 38.460 -0.064 0.000 0.951 203 Y HN 0.312 nan 8.280 nan 0.000 0.501 204 I N -0.429 120.233 120.570 0.152 0.000 2.127 204 I HA -0.392 3.787 4.170 0.015 0.000 0.241 204 I C 2.418 178.507 176.117 -0.047 0.000 1.075 204 I CA 1.682 63.010 61.300 0.045 0.000 1.334 204 I CB -0.646 37.411 38.000 0.096 0.000 1.040 204 I HN 0.276 nan 8.210 nan 0.000 0.405 205 L N 0.205 121.390 121.223 -0.064 0.000 2.043 205 L HA -0.262 4.087 4.340 0.015 0.000 0.212 205 L C 2.514 179.360 176.870 -0.040 0.000 1.075 205 L CA 1.475 56.232 54.840 -0.139 0.000 0.752 205 L CB -0.583 41.363 42.059 -0.188 0.000 0.891 205 L HN 0.331 nan 8.230 nan 0.000 0.432 206 L N -0.772 120.371 121.223 -0.133 0.000 2.291 206 L HA -0.104 4.245 4.340 0.015 0.000 0.214 206 L C 1.793 178.355 176.870 -0.512 0.000 1.120 206 L CA 0.792 55.466 54.840 -0.277 0.000 0.799 206 L CB -0.045 41.712 42.059 -0.502 0.000 0.925 206 L HN 0.320 nan 8.230 nan 0.000 0.446 207 V N -6.792 112.809 119.914 -0.522 0.000 3.356 207 V HA 0.512 4.641 4.120 0.015 0.000 0.274 207 V C 1.121 177.064 176.094 -0.252 0.000 1.631 207 V CA 0.254 62.147 62.300 -0.678 0.000 1.025 207 V CB 0.325 31.620 31.823 -0.880 0.000 0.840 207 V HN 0.240 nan 8.190 nan 0.000 0.419 208 G N 0.955 109.709 108.800 -0.077 0.000 2.157 208 G HA2 -0.265 3.704 3.960 0.015 0.000 0.248 208 G HA3 -0.265 3.704 3.960 0.015 0.000 0.248 208 G C -0.148 174.843 174.900 0.152 0.000 0.979 208 G CA 0.858 46.010 45.100 0.085 0.000 0.650 208 G HN 1.856 nan 8.290 nan 0.000 0.529 209 Y N -1.955 118.382 120.300 0.062 0.000 2.588 209 Y HA 0.813 5.373 4.550 0.015 0.000 0.343 209 Y C -3.020 173.032 175.900 0.253 0.000 1.065 209 Y CA -3.149 55.008 58.100 0.095 0.000 1.038 209 Y CB 0.820 39.304 38.460 0.040 0.000 1.297 209 Y HN 0.056 nan 8.280 nan 0.000 0.467 210 P HA 0.332 nan 4.420 nan 0.000 0.276 210 P C -2.371 174.873 177.300 -0.094 0.000 1.244 210 P CA -1.788 61.372 63.100 0.100 0.000 0.801 210 P CB 1.147 32.919 31.700 0.119 0.000 1.006 211 P HA 0.006 nan 4.420 nan 0.000 0.217 211 P C -0.365 176.402 177.300 -0.889 0.000 1.154 211 P CA 1.268 63.471 63.100 -1.496 0.000 0.841 211 P CB 0.055 30.520 31.700 -2.058 0.000 0.788 212 F N -2.154 117.724 119.950 -0.120 0.000 2.508 212 F HA 0.597 5.132 4.527 0.014 0.000 0.325 212 F C -0.000 175.925 175.800 0.208 0.000 1.090 212 F CA -0.813 57.222 58.000 0.057 0.000 0.945 212 F CB 1.393 40.422 39.000 0.049 0.000 1.156 212 F HN -0.075 nan 8.300 nan 0.000 0.463 213 W N 2.727 124.141 121.300 0.190 0.000 2.982 213 W HA 0.529 5.198 4.660 0.014 0.000 0.344 213 W C -2.407 174.174 176.519 0.104 0.000 1.215 213 W CA -0.458 56.963 57.345 0.127 0.000 1.182 213 W CB 1.428 30.955 29.460 0.112 0.000 1.437 213 W HN 0.555 nan 8.180 nan 0.000 0.570 214 D N 1.460 121.116 120.400 -1.240 0.000 2.886 214 D HA -0.028 4.621 4.640 0.015 0.000 0.248 214 D C -0.323 175.228 176.300 -1.248 0.000 1.023 214 D CA -0.340 52.983 54.000 -1.128 0.000 0.786 214 D CB 1.073 41.640 40.800 -0.388 0.000 2.699 214 D HN 0.662 nan 8.370 nan 0.000 0.465 215 E N 0.528 120.142 120.200 -0.977 0.000 2.502 215 E HA -0.002 4.357 4.350 0.015 0.000 0.194 215 E C -0.008 176.402 176.600 -0.315 0.000 1.062 215 E CA 0.245 56.331 56.400 -0.524 0.000 0.867 215 E CB 0.508 30.051 29.700 -0.262 0.000 0.888 215 E HN 0.189 nan 8.360 nan 0.000 0.510 216 D N 0.878 121.091 120.400 -0.311 0.000 2.349 216 D HA 0.028 4.677 4.640 0.015 0.000 0.232 216 D C 0.451 176.585 176.300 -0.276 0.000 1.071 216 D CA -0.086 53.790 54.000 -0.206 0.000 0.832 216 D CB 1.582 42.311 40.800 -0.118 0.000 1.086 216 D HN -0.033 nan 8.370 nan 0.000 0.504 217 Q N 2.662 122.256 119.800 -0.343 0.000 2.079 217 Q HA -0.181 4.168 4.340 0.015 0.000 0.200 217 Q C 1.134 176.718 176.000 -0.693 0.000 0.974 217 Q CA 1.444 56.855 55.803 -0.653 0.000 0.840 217 Q CB 0.167 28.476 28.738 -0.715 0.000 0.898 217 Q HN 0.642 nan 8.270 nan 0.000 0.430 218 H N -0.334 118.526 119.070 -0.350 0.000 2.252 218 H HA -0.160 4.405 4.556 0.014 0.000 0.292 218 H C 2.262 177.520 175.328 -0.116 0.000 1.082 218 H CA 2.227 58.169 56.048 -0.177 0.000 1.229 218 H CB 0.002 29.698 29.762 -0.110 0.000 1.353 218 H HN 0.137 nan 8.280 nan 0.000 0.488 219 R N -0.145 120.370 120.500 0.025 0.000 2.094 219 R HA -0.164 4.185 4.340 0.015 0.000 0.239 219 R C 2.273 178.564 176.300 -0.014 0.000 1.137 219 R CA 1.387 57.485 56.100 -0.002 0.000 0.943 219 R CB -0.594 29.688 30.300 -0.030 0.000 0.850 219 R HN 0.174 nan 8.270 nan 0.000 0.433 220 L N 0.412 121.575 121.223 -0.101 0.000 1.991 220 L HA -0.282 4.067 4.340 0.015 0.000 0.221 220 L C 2.008 178.933 176.870 0.091 0.000 1.079 220 L CA 1.950 56.753 54.840 -0.062 0.000 0.778 220 L CB -1.070 40.856 42.059 -0.221 0.000 0.893 220 L HN 0.190 nan 8.230 nan 0.000 0.437 221 Y N -0.014 120.250 120.300 -0.061 0.000 2.242 221 Y HA -0.037 4.523 4.550 0.017 0.000 0.291 221 Y C 2.636 178.489 175.900 -0.079 0.000 1.137 221 Y CA 0.703 58.756 58.100 -0.078 0.000 1.181 221 Y CB -1.652 36.771 38.460 -0.062 0.000 0.989 221 Y HN 0.337 nan 8.280 nan 0.000 0.527 222 A N 0.290 123.185 122.820 0.124 0.000 1.892 222 A HA -0.292 4.037 4.320 0.015 0.000 0.218 222 A C 2.193 179.796 177.584 0.032 0.000 1.188 222 A CA 2.111 54.184 52.037 0.061 0.000 0.631 222 A CB -0.850 18.183 19.000 0.055 0.000 0.822 222 A HN 0.551 nan 8.150 nan 0.000 0.447 223 Q N -0.425 119.404 119.800 0.049 0.000 2.084 223 Q HA -0.123 4.226 4.340 0.015 0.000 0.202 223 Q C 2.108 178.065 176.000 -0.071 0.000 0.978 223 Q CA 1.606 57.458 55.803 0.082 0.000 0.844 223 Q CB -0.408 28.447 28.738 0.195 0.000 0.898 223 Q HN 0.758 nan 8.270 nan 0.000 0.426 224 I N 0.940 121.330 120.570 -0.301 0.000 2.099 224 I HA -0.305 3.874 4.170 0.015 0.000 0.239 224 I C 2.186 178.102 176.117 -0.334 0.000 1.066 224 I CA 1.427 62.328 61.300 -0.665 0.000 1.324 224 I CB -0.424 37.294 38.000 -0.470 0.000 1.037 224 I HN 0.161 nan 8.210 nan 0.000 0.401 225 K N 0.948 121.217 120.400 -0.219 0.000 2.152 225 K HA -0.146 4.183 4.320 0.015 0.000 0.206 225 K C 2.235 178.793 176.600 -0.070 0.000 1.048 225 K CA 1.464 57.648 56.287 -0.171 0.000 0.933 225 K CB -0.249 32.179 32.500 -0.119 0.000 0.721 225 K HN 0.350 nan 8.250 nan 0.000 0.447 226 A N 0.466 123.277 122.820 -0.015 0.000 1.930 226 A HA 0.007 4.336 4.320 0.015 0.000 0.217 226 A C 1.549 179.204 177.584 0.119 0.000 1.175 226 A CA 1.501 53.566 52.037 0.046 0.000 0.627 226 A CB -0.543 18.494 19.000 0.061 0.000 0.815 226 A HN 0.440 nan 8.150 nan 0.000 0.443 227 G N -2.295 106.628 108.800 0.204 0.000 2.164 227 G HA2 0.185 4.154 3.960 0.015 0.000 0.212 227 G HA3 0.185 4.154 3.960 0.015 0.000 0.212 227 G C 0.186 175.416 174.900 0.551 0.000 1.031 227 G CA 0.179 45.549 45.100 0.450 0.000 0.730 227 G HN 1.571 nan 8.290 nan 0.000 0.501 228 A N 0.409 123.574 122.820 0.575 0.000 2.798 228 A HA 0.765 5.094 4.320 0.015 0.000 0.316 228 A C 0.021 177.869 177.584 0.439 0.000 1.506 228 A CA 0.215 52.484 52.037 0.386 0.000 1.162 228 A CB -0.280 18.863 19.000 0.238 0.000 1.138 228 A HN 1.787 nan 8.150 nan 0.000 0.532 229 Y N -0.233 120.015 120.300 -0.088 0.000 2.715 229 Y HA 0.854 5.410 4.550 0.010 0.000 0.331 229 Y C -0.654 174.985 175.900 -0.435 0.000 1.197 229 Y CA -1.329 56.508 58.100 -0.439 0.000 1.079 229 Y CB 1.039 38.898 38.460 -1.002 0.000 1.298 229 Y HN 0.459 nan 8.280 nan 0.000 0.477 230 D N -1.242 118.780 120.400 -0.630 0.000 3.145 230 D HA 0.265 4.914 4.640 0.015 0.000 0.345 230 D C -1.995 173.788 176.300 -0.861 0.000 1.391 230 D CA -0.884 52.598 54.000 -0.863 0.000 0.930 230 D CB 0.883 41.403 40.800 -0.468 0.000 1.451 230 D HN 0.672 nan 8.370 nan 0.000 0.555 231 Y N -0.599 119.427 120.300 -0.456 0.000 2.787 231 Y HA 0.448 5.007 4.550 0.015 0.000 0.352 231 Y C -2.308 173.444 175.900 -0.248 0.000 1.027 231 Y CA -2.055 55.578 58.100 -0.779 0.000 1.219 231 Y CB 1.653 39.719 38.460 -0.656 0.000 1.110 231 Y HN -0.104 nan 8.280 nan 0.000 0.614 232 P HA 0.050 nan 4.420 nan 0.000 0.268 232 P C -0.169 177.309 177.300 0.296 0.000 1.205 232 P CA 0.314 63.528 63.100 0.191 0.000 0.771 232 P CB 0.969 32.802 31.700 0.222 0.000 0.858 233 S N 3.934 119.738 115.700 0.173 0.000 2.632 233 S HA 0.317 4.796 4.470 0.015 0.000 0.271 233 S C -1.418 173.240 174.600 0.097 0.000 1.260 233 S CA -0.766 57.519 58.200 0.142 0.000 1.010 233 S CB 0.340 63.593 63.200 0.090 0.000 0.965 233 S HN 0.430 nan 8.310 nan 0.000 0.534 234 P HA 0.020 nan 4.420 nan 0.000 0.228 234 P C 1.440 178.763 177.300 0.038 0.000 1.166 234 P CA 0.239 63.370 63.100 0.051 0.000 0.812 234 P CB 0.023 31.735 31.700 0.019 0.000 0.857 235 E N 0.497 120.694 120.200 -0.004 0.000 2.164 235 E HA -0.264 4.095 4.350 0.015 0.000 0.233 235 E C 1.211 177.704 176.600 -0.180 0.000 1.073 235 E CA 1.713 58.018 56.400 -0.158 0.000 0.941 235 E CB -1.758 27.795 29.700 -0.245 0.000 0.820 235 E HN 0.326 nan 8.360 nan 0.000 0.486 236 W N 2.148 123.408 121.300 -0.067 0.000 2.874 236 W HA -0.043 4.628 4.660 0.019 0.000 0.242 236 W C 1.474 177.954 176.519 -0.066 0.000 1.285 236 W CA 0.793 58.084 57.345 -0.091 0.000 1.379 236 W CB 0.001 29.448 29.460 -0.023 0.000 1.137 236 W HN 0.180 nan 8.180 nan 0.000 0.683 237 D N -1.278 119.183 120.400 0.102 0.000 2.183 237 D HA -0.092 4.557 4.640 0.015 0.000 0.205 237 D C 2.131 178.450 176.300 0.031 0.000 0.962 237 D CA 1.798 55.841 54.000 0.072 0.000 0.849 237 D CB -0.652 40.180 40.800 0.053 0.000 0.978 237 D HN 0.155 nan 8.370 nan 0.000 0.488 238 T N -1.345 113.206 114.554 -0.006 0.000 3.107 238 T HA 0.180 4.539 4.350 0.015 0.000 0.249 238 T C 0.867 175.556 174.700 -0.019 0.000 1.096 238 T CA -0.251 61.844 62.100 -0.009 0.000 1.012 238 T CB 0.063 68.923 68.868 -0.013 0.000 0.977 238 T HN -0.214 nan 8.240 nan 0.000 0.527 239 V N 4.087 123.975 119.914 -0.044 0.000 2.555 239 V HA 0.305 4.434 4.120 0.015 0.000 0.286 239 V C 1.328 177.415 176.094 -0.012 0.000 1.044 239 V CA -0.771 61.494 62.300 -0.058 0.000 1.026 239 V CB 0.654 32.391 31.823 -0.144 0.000 0.981 239 V HN 0.671 nan 8.190 nan 0.000 0.480 240 T N 3.841 118.402 114.554 0.012 0.000 2.734 240 T HA 0.137 4.496 4.350 0.015 0.000 0.314 240 T C -1.723 172.951 174.700 -0.044 0.000 1.057 240 T CA -0.888 61.224 62.100 0.020 0.000 1.047 240 T CB 0.672 69.597 68.868 0.095 0.000 0.991 240 T HN 0.494 nan 8.240 nan 0.000 0.540 241 P HA 0.105 nan 4.420 nan 0.000 0.219 241 P C 1.185 178.419 177.300 -0.110 0.000 1.154 241 P CA 0.596 63.663 63.100 -0.055 0.000 0.826 241 P CB 0.005 31.697 31.700 -0.013 0.000 0.795 242 E N -0.012 120.130 120.200 -0.098 0.000 2.265 242 E HA -0.099 4.260 4.350 0.015 0.000 0.196 242 E C 1.946 178.240 176.600 -0.509 0.000 0.996 242 E CA 1.320 57.628 56.400 -0.154 0.000 0.832 242 E CB -0.954 28.768 29.700 0.035 0.000 0.756 242 E HN 0.215 nan 8.360 nan 0.000 0.491 243 A N 0.655 123.085 122.820 -0.649 0.000 1.943 243 A HA -0.051 4.278 4.320 0.015 0.000 0.213 243 A C 1.803 179.077 177.584 -0.517 0.000 1.181 243 A CA 0.874 52.320 52.037 -0.985 0.000 0.653 243 A CB 0.006 18.580 19.000 -0.709 0.000 0.833 243 A HN 0.050 nan 8.150 nan 0.000 0.451 244 K N -0.300 119.896 120.400 -0.339 0.000 1.991 244 K HA -0.085 4.244 4.320 0.015 0.000 0.207 244 K C 2.405 178.960 176.600 -0.074 0.000 1.045 244 K CA 1.308 57.419 56.287 -0.293 0.000 0.937 244 K CB -0.378 31.881 32.500 -0.401 0.000 0.720 244 K HN 0.383 nan 8.250 nan 0.000 0.438 245 S N 1.427 117.084 115.700 -0.071 0.000 2.381 245 S HA -0.217 4.262 4.470 0.015 0.000 0.230 245 S C 1.983 176.561 174.600 -0.036 0.000 1.052 245 S CA 1.550 59.737 58.200 -0.022 0.000 1.068 245 S CB -0.341 62.836 63.200 -0.038 0.000 0.918 245 S HN 0.268 nan 8.310 nan 0.000 0.448 246 L N 1.721 122.870 121.223 -0.123 0.000 2.012 246 L HA 0.021 4.370 4.340 0.015 0.000 0.210 246 L C 2.154 178.977 176.870 -0.079 0.000 1.073 246 L CA 1.844 56.614 54.840 -0.116 0.000 0.748 246 L CB -0.778 41.142 42.059 -0.232 0.000 0.891 246 L HN 0.483 nan 8.230 nan 0.000 0.431 247 I N -0.227 120.293 120.570 -0.084 0.000 2.264 247 I HA -0.316 3.863 4.170 0.015 0.000 0.248 247 I C 1.998 178.104 176.117 -0.019 0.000 1.111 247 I CA 1.317 62.595 61.300 -0.037 0.000 1.382 247 I CB -0.715 37.336 38.000 0.084 0.000 1.060 247 I HN 0.345 nan 8.210 nan 0.000 0.418 248 D N 0.938 121.388 120.400 0.083 0.000 2.078 248 D HA -0.162 4.487 4.640 0.015 0.000 0.193 248 D C 2.359 178.693 176.300 0.057 0.000 0.990 248 D CA 2.011 56.082 54.000 0.119 0.000 0.827 248 D CB -0.552 40.327 40.800 0.132 0.000 0.975 248 D HN 0.356 nan 8.370 nan 0.000 0.451 249 S N 0.080 115.804 115.700 0.041 0.000 2.419 249 S HA -0.157 4.322 4.470 0.015 0.000 0.235 249 S C 2.081 176.710 174.600 0.049 0.000 1.019 249 S CA 0.915 59.146 58.200 0.051 0.000 0.982 249 S CB -0.358 62.868 63.200 0.043 0.000 0.789 249 S HN 0.204 nan 8.310 nan 0.000 0.490 250 M N 0.791 120.388 119.600 -0.005 0.000 2.160 250 M HA 0.219 4.708 4.480 0.015 0.000 0.264 250 M C 0.711 176.954 176.300 -0.095 0.000 1.073 250 M CA 0.970 56.254 55.300 -0.027 0.000 1.142 250 M CB -0.331 32.218 32.600 -0.085 0.000 1.358 250 M HN 0.216 nan 8.290 nan 0.000 0.422 251 L N 1.488 122.535 121.223 -0.292 0.000 2.533 251 L HA 0.091 4.440 4.340 0.015 0.000 0.239 251 L C -0.329 176.548 176.870 0.013 0.000 1.376 251 L CA -0.091 54.368 54.840 -0.635 0.000 1.240 251 L CB -1.205 40.343 42.059 -0.853 0.000 1.487 251 L HN 0.076 nan 8.230 nan 0.000 0.419 252 T N -0.317 114.426 114.554 0.315 0.000 2.758 252 T HA 0.177 4.536 4.350 0.015 0.000 0.285 252 T C 1.406 176.406 174.700 0.499 0.000 0.981 252 T CA -0.453 61.864 62.100 0.362 0.000 0.965 252 T CB 2.240 71.239 68.868 0.218 0.000 0.927 252 T HN 0.053 nan 8.240 nan 0.000 0.448 253 V N 2.870 123.010 119.914 0.377 0.000 2.343 253 V HA -0.065 4.064 4.120 0.015 0.000 0.247 253 V C 1.551 177.667 176.094 0.038 0.000 1.051 253 V CA 1.058 63.443 62.300 0.141 0.000 1.036 253 V CB -0.393 31.486 31.823 0.093 0.000 0.654 253 V HN 0.757 nan 8.190 nan 0.000 0.451 254 N N 1.276 120.024 118.700 0.079 0.000 2.402 254 N HA 0.076 4.825 4.740 0.015 0.000 0.259 254 N C -1.774 173.782 175.510 0.077 0.000 1.167 254 N CA -1.854 51.229 53.050 0.054 0.000 0.949 254 N CB 1.489 40.009 38.487 0.055 0.000 1.212 254 N HN 0.107 nan 8.380 nan 0.000 0.493 255 P HA -0.131 nan 4.420 nan 0.000 0.218 255 P C 0.984 178.337 177.300 0.088 0.000 1.148 255 P CA 1.129 64.279 63.100 0.084 0.000 0.822 255 P CB 0.385 32.122 31.700 0.061 0.000 0.784 256 K N 0.005 120.447 120.400 0.070 0.000 2.147 256 K HA -0.084 4.245 4.320 0.015 0.000 0.205 256 K C 1.635 178.278 176.600 0.071 0.000 1.049 256 K CA 1.302 57.628 56.287 0.065 0.000 0.936 256 K CB -0.289 32.241 32.500 0.050 0.000 0.722 256 K HN 0.285 nan 8.250 nan 0.000 0.446 257 K N 0.424 120.870 120.400 0.077 0.000 2.367 257 K HA 0.054 4.383 4.320 0.015 0.000 0.194 257 K C 0.770 177.429 176.600 0.098 0.000 1.027 257 K CA -0.228 56.107 56.287 0.080 0.000 1.075 257 K CB 0.572 33.116 32.500 0.074 0.000 0.845 257 K HN 0.003 nan 8.250 nan 0.000 0.529 258 R N 1.921 122.492 120.500 0.118 0.000 2.590 258 R HA 0.139 4.488 4.340 0.015 0.000 0.274 258 R C -0.063 176.308 176.300 0.118 0.000 1.061 258 R CA -0.117 56.066 56.100 0.139 0.000 1.081 258 R CB 0.396 30.808 30.300 0.186 0.000 0.984 258 R HN 0.067 nan 8.270 nan 0.000 0.448 259 I N 2.829 123.463 120.570 0.107 0.000 2.882 259 I HA 0.036 4.215 4.170 0.015 0.000 0.286 259 I C 0.253 176.430 176.117 0.100 0.000 1.139 259 I CA 0.058 61.414 61.300 0.093 0.000 1.379 259 I CB 1.041 39.087 38.000 0.078 0.000 1.410 259 I HN 0.855 nan 8.210 nan 0.000 0.594 260 T N 3.388 117.998 114.554 0.094 0.000 2.902 260 T HA 0.491 4.850 4.350 0.015 0.000 0.280 260 T C 0.939 175.677 174.700 0.064 0.000 0.992 260 T CA -0.199 61.960 62.100 0.098 0.000 1.015 260 T CB 1.661 70.591 68.868 0.104 0.000 1.044 260 T HN 0.708 nan 8.240 nan 0.000 0.520 261 A N 1.100 123.935 122.820 0.026 0.000 1.883 261 A HA -0.100 4.229 4.320 0.015 0.000 0.217 261 A C 2.024 179.618 177.584 0.016 0.000 1.186 261 A CA 1.700 53.724 52.037 -0.022 0.000 0.624 261 A CB -1.022 17.890 19.000 -0.146 0.000 0.822 261 A HN 0.923 nan 8.150 nan 0.000 0.444 262 D N -0.516 119.904 120.400 0.034 0.000 2.117 262 D HA -0.165 4.484 4.640 0.015 0.000 0.197 262 D C 2.173 178.507 176.300 0.058 0.000 0.987 262 D CA 1.521 55.550 54.000 0.049 0.000 0.829 262 D CB -0.418 40.416 40.800 0.058 0.000 0.961 262 D HN 0.629 nan 8.370 nan 0.000 0.460 263 Q N 0.379 120.218 119.800 0.064 0.000 2.061 263 Q HA -0.102 4.247 4.340 0.015 0.000 0.204 263 Q C 2.249 178.295 176.000 0.078 0.000 0.984 263 Q CA 1.484 57.331 55.803 0.073 0.000 0.846 263 Q CB -0.152 28.633 28.738 0.078 0.000 0.902 263 Q HN 0.213 nan 8.270 nan 0.000 0.421 264 A N 0.564 123.427 122.820 0.071 0.000 2.019 264 A HA -0.124 4.205 4.320 0.015 0.000 0.219 264 A C 1.799 179.436 177.584 0.089 0.000 1.164 264 A CA 0.969 53.053 52.037 0.078 0.000 0.644 264 A CB -0.452 18.587 19.000 0.064 0.000 0.805 264 A HN 0.311 nan 8.150 nan 0.000 0.449 265 L N -1.191 120.076 121.223 0.074 0.000 2.645 265 L HA 0.041 4.390 4.340 0.015 0.000 0.235 265 L C 1.332 178.249 176.870 0.077 0.000 1.150 265 L CA 0.538 55.422 54.840 0.073 0.000 0.911 265 L CB -0.004 42.089 42.059 0.056 0.000 1.077 265 L HN 0.289 nan 8.230 nan 0.000 0.438 266 K N -0.896 119.556 120.400 0.086 0.000 2.413 266 K HA 0.226 4.555 4.320 0.015 0.000 0.204 266 K C -0.087 176.578 176.600 0.109 0.000 1.041 266 K CA -0.144 56.196 56.287 0.088 0.000 1.082 266 K CB 1.310 33.858 32.500 0.081 0.000 0.871 266 K HN -0.026 nan 8.250 nan 0.000 0.535 267 V N 3.009 122.997 119.914 0.124 0.000 2.530 267 V HA 0.064 4.193 4.120 0.015 0.000 0.282 267 V C -1.631 174.560 176.094 0.163 0.000 1.048 267 V CA -1.384 61.005 62.300 0.147 0.000 0.997 267 V CB 1.251 33.172 31.823 0.163 0.000 0.987 267 V HN -0.002 nan 8.190 nan 0.000 0.477 268 P HA -0.146 nan 4.420 nan 0.000 0.219 268 P C 1.338 178.734 177.300 0.159 0.000 1.146 268 P CA 1.036 64.215 63.100 0.132 0.000 0.808 268 P CB 0.106 31.877 31.700 0.119 0.000 0.779 269 W N -0.065 121.253 121.300 0.031 0.000 2.421 269 W HA -0.116 4.555 4.660 0.018 0.000 0.270 269 W C 1.505 178.044 176.519 0.033 0.000 1.233 269 W CA 1.115 58.476 57.345 0.028 0.000 1.226 269 W CB -0.211 29.264 29.460 0.024 0.000 1.121 269 W HN -0.169 nan 8.180 nan 0.000 0.579 270 I N -1.038 119.643 120.570 0.185 0.000 2.628 270 I HA -0.162 4.017 4.170 0.015 0.000 0.255 270 I C 2.100 178.219 176.117 0.003 0.000 1.119 270 I CA 0.911 62.251 61.300 0.066 0.000 1.448 270 I CB -1.467 36.619 38.000 0.143 0.000 1.133 270 I HN 0.007 nan 8.210 nan 0.000 0.438 271 C N 0.595 119.919 119.300 0.039 0.000 2.544 271 C HA 0.061 4.530 4.460 0.015 0.000 0.280 271 C C 1.490 176.479 174.990 -0.002 0.000 1.295 271 C CA -0.164 58.869 59.018 0.026 0.000 1.702 271 C CB -1.391 26.378 27.740 0.048 0.000 2.090 271 C HN 0.473 nan 8.230 nan 0.000 0.493 280 I N -0.340 120.300 120.570 0.116 0.000 2.532 280 I HA 0.751 4.930 4.170 0.015 0.000 0.292 280 I C -0.004 176.262 176.117 0.248 0.000 1.014 280 I CA -0.409 61.004 61.300 0.188 0.000 1.340 280 I CB 1.104 39.166 38.000 0.104 0.000 1.422 280 I HN 0.891 nan 8.210 nan 0.000 0.528 281 H N 3.377 122.467 119.070 0.033 0.000 2.941 281 H HA 0.547 5.111 4.556 0.014 0.000 0.344 281 H C -1.224 174.125 175.328 0.035 0.000 1.235 281 H CA -1.509 54.561 56.048 0.037 0.000 1.149 281 H CB 0.873 30.660 29.762 0.041 0.000 1.885 281 H HN 0.606 nan 8.280 nan 0.000 0.558 282 R N 1.171 121.654 120.500 -0.028 0.000 2.210 282 R HA 0.231 4.580 4.340 0.015 0.000 0.338 282 R C -0.282 175.924 176.300 -0.157 0.000 1.062 282 R CA -0.285 55.762 56.100 -0.089 0.000 0.902 282 R CB 0.755 31.057 30.300 0.003 0.000 1.050 282 R HN 0.499 nan 8.270 nan 0.000 0.461 283 Q N 1.976 121.642 119.800 -0.222 0.000 2.241 283 Q HA 0.128 4.477 4.340 0.015 0.000 0.254 283 Q C -0.527 175.441 176.000 -0.054 0.000 0.917 283 Q CA -0.675 55.033 55.803 -0.159 0.000 0.919 283 Q CB 1.515 30.138 28.738 -0.191 0.000 1.237 283 Q HN 0.409 nan 8.270 nan 0.000 0.434 287 D N 3.138 123.548 120.400 0.017 0.000 2.362 287 D HA 0.802 5.451 4.640 0.015 0.000 0.247 287 D C -0.462 175.848 176.300 0.016 0.000 1.050 287 D CA 0.046 54.055 54.000 0.016 0.000 0.839 287 D CB 1.985 42.794 40.800 0.015 0.000 1.283 287 D HN 0.605 nan 8.370 nan 0.000 0.477 288 C N 0.000 119.308 119.300 0.014 0.000 2.653 288 C HA 0.000 4.469 4.460 0.015 0.000 0.325 288 C CA 0.000 59.026 59.018 0.014 0.000 1.963 288 C CB 0.000 27.748 27.740 0.014 0.000 2.134 288 C HN 0.000 nan 8.230 nan 0.000 0.568