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 1b0u_1_A DATA FIRST_RESID 5 DATA SEQUENCE NKLHVIDLHK RYGGHEVLKG VSLQARAGDV ISIIGSSGSG KSTFLRCINF DATA SEQUENCE LEKPSEGAII VNGQNINLVR DKDGQLKVAD KNQLRLLRTR LTMVFQHFNL DATA SEQUENCE WSHMTVLENV MEAPIQVLGL SKHDARERAL KYLAKVGIDE RAQGKYPVHL DATA SEQUENCE SGGQQQRVSI ARALAMEPDV LLFDEPTSAL DPELVGEVLR IMQQLAEEGK DATA SEQUENCE TMVVVTHEMG FARHVSSHVI FLHQGKIEEE GDPEQVFGNP QSPRLQQFLK DATA SEQUENCE GSLKKLEH 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.512 175.510 0.003 0.000 1.280 5 N CA 0.000 53.041 53.050 -0.016 0.000 0.885 5 N CB 0.000 38.467 38.487 -0.033 0.000 1.341 6 K N -0.335 120.066 120.400 0.002 0.000 2.168 6 K HA 0.353 4.673 4.320 -0.000 0.000 0.201 6 K C -0.333 176.288 176.600 0.034 0.000 1.049 6 K CA 0.505 56.802 56.287 0.016 0.000 0.974 6 K CB 0.119 32.625 32.500 0.011 0.000 0.792 6 K HN 0.392 nan 8.250 nan 0.000 0.463 7 L N 0.223 121.470 121.223 0.039 0.000 2.493 7 L HA 0.350 4.690 4.340 -0.000 0.000 0.265 7 L C -1.705 175.240 176.870 0.125 0.000 0.954 7 L CA -0.458 54.427 54.840 0.076 0.000 0.844 7 L CB 2.031 44.123 42.059 0.055 0.000 1.302 7 L HN 0.179 nan 8.230 nan 0.000 0.405 8 H N 4.268 123.359 119.070 0.036 0.000 2.823 8 H HA 0.705 5.261 4.556 -0.000 0.000 0.332 8 H C -1.701 173.661 175.328 0.057 0.000 0.980 8 H CA -0.856 55.215 56.048 0.039 0.000 1.286 8 H CB 1.760 31.539 29.762 0.029 0.000 1.541 8 H HN 0.506 nan 8.280 nan 0.000 0.521 9 V N 7.699 127.763 119.914 0.250 0.000 2.370 9 V HA 0.298 4.418 4.120 -0.000 0.000 0.283 9 V C 0.063 176.183 176.094 0.042 0.000 1.023 9 V CA -0.465 61.907 62.300 0.120 0.000 0.857 9 V CB 1.259 33.207 31.823 0.207 0.000 0.985 9 V HN 0.616 nan 8.190 nan 0.000 0.443 10 I N 3.801 124.321 120.570 -0.083 0.000 2.406 10 I HA 0.433 4.603 4.170 -0.000 0.000 0.290 10 I C -0.145 175.939 176.117 -0.056 0.000 0.999 10 I CA -0.582 60.647 61.300 -0.118 0.000 1.124 10 I CB 1.710 39.563 38.000 -0.246 0.000 1.289 10 I HN 0.578 nan 8.210 nan 0.000 0.441 11 D N 4.160 124.538 120.400 -0.037 0.000 2.686 11 D HA -0.190 4.450 4.640 -0.000 0.000 0.235 11 D C -0.460 175.857 176.300 0.028 0.000 1.160 11 D CA 0.668 54.665 54.000 -0.005 0.000 0.645 11 D CB -0.680 40.140 40.800 0.034 0.000 1.039 11 D HN 0.222 nan 8.370 nan 0.000 0.423 12 L N 1.192 122.357 121.223 -0.096 0.000 2.360 12 L HA 0.290 4.630 4.340 -0.000 0.000 0.276 12 L C 0.004 176.763 176.870 -0.186 0.000 1.121 12 L CA 0.283 55.050 54.840 -0.121 0.000 0.845 12 L CB 0.580 42.501 42.059 -0.230 0.000 1.143 12 L HN 0.043 nan 8.230 nan 0.000 0.452 13 H N 4.000 122.965 119.070 -0.176 0.000 2.731 13 H HA 0.756 5.312 4.556 -0.000 0.000 0.368 13 H C -0.861 174.357 175.328 -0.182 0.000 1.168 13 H CA -0.879 55.065 56.048 -0.173 0.000 1.181 13 H CB 1.540 31.226 29.762 -0.127 0.000 1.743 13 H HN 0.410 nan 8.280 nan 0.000 0.547 14 K N 1.790 122.146 120.400 -0.073 0.000 2.550 14 K HA 0.307 4.627 4.320 -0.000 0.000 0.252 14 K C -1.350 175.131 176.600 -0.198 0.000 0.943 14 K CA -0.734 55.449 56.287 -0.172 0.000 0.806 14 K CB 1.724 34.075 32.500 -0.249 0.000 1.289 14 K HN 0.980 nan 8.250 nan 0.000 0.435 15 R N 2.067 122.436 120.500 -0.219 0.000 2.740 15 R HA 0.478 4.817 4.340 -0.000 0.000 0.282 15 R C -1.100 175.054 176.300 -0.244 0.000 0.969 15 R CA -0.824 55.179 56.100 -0.162 0.000 0.918 15 R CB 0.998 31.264 30.300 -0.056 0.000 1.175 15 R HN 0.320 nan 8.270 nan 0.000 0.464 16 Y N 1.770 122.045 120.300 -0.042 0.000 2.417 16 Y HA 0.397 4.947 4.550 0.000 0.000 0.336 16 Y C 1.299 177.225 175.900 0.043 0.000 0.961 16 Y CA 0.784 58.887 58.100 0.006 0.000 1.215 16 Y CB 1.529 40.004 38.460 0.024 0.000 1.120 16 Y HN 1.154 nan 8.280 nan 0.000 0.499 17 G N 2.450 111.327 108.800 0.128 0.000 2.583 17 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.292 17 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.292 17 G C 1.294 176.246 174.900 0.087 0.000 1.203 17 G CA 0.157 45.315 45.100 0.096 0.000 0.987 17 G HN 1.046 nan 8.290 nan 0.000 0.554 18 G N -0.348 108.511 108.800 0.098 0.000 2.920 18 G HA2 0.278 4.238 3.960 -0.000 0.000 0.208 18 G HA3 0.278 4.238 3.960 -0.000 0.000 0.208 18 G C 0.660 175.649 174.900 0.148 0.000 1.159 18 G CA 0.963 46.117 45.100 0.090 0.000 0.784 18 G HN 1.009 nan 8.290 nan 0.000 0.535 19 H N 0.715 119.823 119.070 0.064 0.000 2.846 19 H HA 0.292 4.848 4.556 -0.000 0.000 0.278 19 H C -0.573 174.809 175.328 0.089 0.000 1.117 19 H CA -0.468 55.623 56.048 0.073 0.000 1.406 19 H CB 0.392 30.207 29.762 0.089 0.000 1.445 19 H HN 0.189 nan 8.280 nan 0.000 0.469 20 E N 4.377 124.614 120.200 0.062 0.000 2.223 20 E HA 0.074 4.424 4.350 -0.000 0.000 0.282 20 E C -0.128 176.337 176.600 -0.224 0.000 1.046 20 E CA -0.386 55.974 56.400 -0.068 0.000 0.857 20 E CB 1.261 30.968 29.700 0.013 0.000 1.055 20 E HN 0.529 nan 8.360 nan 0.000 0.409 21 V N 5.171 124.932 119.914 -0.255 0.000 2.690 21 V HA 0.090 4.210 4.120 -0.000 0.000 0.240 21 V C 0.647 176.641 176.094 -0.167 0.000 1.078 21 V CA 0.310 62.467 62.300 -0.238 0.000 1.102 21 V CB 0.205 31.947 31.823 -0.135 0.000 0.800 21 V HN 0.617 nan 8.190 nan 0.000 0.479 22 L N 1.118 122.233 121.223 -0.181 0.000 2.295 22 L HA 0.431 4.771 4.340 -0.000 0.000 0.285 22 L C 0.150 176.825 176.870 -0.324 0.000 1.035 22 L CA -0.063 54.618 54.840 -0.266 0.000 0.806 22 L CB 1.333 43.202 42.059 -0.317 0.000 1.214 22 L HN 0.125 nan 8.230 nan 0.000 0.426 23 K N 2.400 122.543 120.400 -0.428 0.000 3.045 23 K HA 0.354 4.674 4.320 -0.000 0.000 0.211 23 K C 0.037 176.104 176.600 -0.888 0.000 1.141 23 K CA -0.241 55.721 56.287 -0.542 0.000 1.036 23 K CB 1.107 33.479 32.500 -0.213 0.000 0.851 23 K HN 0.869 nan 8.250 nan 0.000 0.462 24 G N 1.199 109.273 108.800 -1.209 0.000 2.788 24 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.301 24 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.301 24 G C -0.491 174.176 174.900 -0.387 0.000 1.000 24 G CA -0.384 44.288 45.100 -0.714 0.000 1.267 24 G HN 0.240 nan 8.290 nan 0.000 0.578 25 V N -1.557 118.109 119.914 -0.413 0.000 2.823 25 V HA 1.000 5.120 4.120 -0.000 0.000 0.312 25 V C 0.159 176.123 176.094 -0.218 0.000 1.072 25 V CA -0.539 61.538 62.300 -0.371 0.000 0.937 25 V CB 2.158 33.519 31.823 -0.769 0.000 1.013 25 V HN 1.020 nan 8.190 nan 0.000 0.430 26 S N 3.653 119.346 115.700 -0.011 0.000 2.599 26 S HA 0.925 5.395 4.470 -0.000 0.000 0.287 26 S C -0.919 173.836 174.600 0.258 0.000 1.105 26 S CA -0.685 57.586 58.200 0.118 0.000 0.899 26 S CB 1.778 65.040 63.200 0.105 0.000 1.100 26 S HN 1.187 nan 8.310 nan 0.000 0.482 27 L N 2.241 123.630 121.223 0.277 0.000 2.545 27 L HA 0.533 4.872 4.340 -0.000 0.000 0.258 27 L C -2.067 174.907 176.870 0.174 0.000 0.942 27 L CA -0.390 54.584 54.840 0.223 0.000 0.855 27 L CB 1.828 44.021 42.059 0.224 0.000 1.374 27 L HN 0.831 nan 8.230 nan 0.000 0.411 28 Q N 4.099 123.915 119.800 0.027 0.000 2.275 28 Q HA 0.790 5.130 4.340 -0.000 0.000 0.266 28 Q C -1.490 174.455 176.000 -0.092 0.000 1.002 28 Q CA -0.811 54.942 55.803 -0.084 0.000 0.761 28 Q CB 2.275 30.803 28.738 -0.351 0.000 1.255 28 Q HN 0.708 nan 8.270 nan 0.000 0.446 29 A N 3.570 126.361 122.820 -0.049 0.000 2.287 29 A HA 0.651 4.971 4.320 -0.000 0.000 0.317 29 A C -0.530 177.030 177.584 -0.040 0.000 1.220 29 A CA -0.747 51.268 52.037 -0.037 0.000 0.835 29 A CB 0.789 19.787 19.000 -0.004 0.000 1.180 29 A HN 0.735 nan 8.150 nan 0.000 0.500 30 R N 1.520 121.992 120.500 -0.048 0.000 2.596 30 R HA 0.632 4.972 4.340 -0.000 0.000 0.267 30 R C 0.312 176.602 176.300 -0.018 0.000 1.026 30 R CA -0.499 55.579 56.100 -0.038 0.000 1.087 30 R CB 1.406 31.677 30.300 -0.049 0.000 1.132 30 R HN 0.824 nan 8.270 nan 0.000 0.531 31 A N 0.637 123.451 122.820 -0.011 0.000 2.566 31 A HA 0.302 4.622 4.320 -0.000 0.000 0.245 31 A C 1.223 178.807 177.584 -0.001 0.000 1.056 31 A CA 1.120 53.156 52.037 -0.001 0.000 0.757 31 A CB -0.776 18.224 19.000 0.000 0.000 0.979 31 A HN 0.952 nan 8.150 nan 0.000 0.508 32 G N 2.308 111.113 108.800 0.007 0.000 2.176 32 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.253 32 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.253 32 G C -0.056 174.848 174.900 0.008 0.000 0.979 32 G CA 0.312 45.417 45.100 0.008 0.000 0.641 32 G HN 0.841 nan 8.290 nan 0.000 0.530 33 D N -0.076 120.328 120.400 0.007 0.000 2.372 33 D HA 0.482 5.122 4.640 -0.000 0.000 0.243 33 D C 0.288 176.608 176.300 0.033 0.000 1.121 33 D CA 0.198 54.205 54.000 0.011 0.000 0.898 33 D CB 1.786 42.585 40.800 -0.002 0.000 1.202 33 D HN 0.153 nan 8.370 nan 0.000 0.428 34 V N 3.768 123.708 119.914 0.042 0.000 2.357 34 V HA 0.289 4.409 4.120 -0.000 0.000 0.281 34 V C 0.077 176.224 176.094 0.088 0.000 1.015 34 V CA -0.584 61.754 62.300 0.063 0.000 0.827 34 V CB 0.829 32.666 31.823 0.024 0.000 1.018 34 V HN 0.355 nan 8.190 nan 0.000 0.432 35 I N 3.408 124.041 120.570 0.106 0.000 2.312 35 I HA 0.403 4.573 4.170 -0.000 0.000 0.290 35 I C 0.402 176.588 176.117 0.115 0.000 1.008 35 I CA 0.167 61.541 61.300 0.124 0.000 1.226 35 I CB 1.601 39.665 38.000 0.108 0.000 1.371 35 I HN 0.454 nan 8.210 nan 0.000 0.468 36 S N 6.941 122.718 115.700 0.127 0.000 2.489 36 S HA 0.614 5.084 4.470 -0.000 0.000 0.291 36 S C -0.215 174.435 174.600 0.082 0.000 1.151 36 S CA -0.503 57.786 58.200 0.147 0.000 1.082 36 S CB 1.266 64.612 63.200 0.244 0.000 1.019 36 S HN 0.348 nan 8.310 nan 0.000 0.492 37 I N 4.497 125.093 120.570 0.043 0.000 2.362 37 I HA 0.509 4.679 4.170 -0.000 0.000 0.289 37 I C -0.213 175.928 176.117 0.041 0.000 0.994 37 I CA -0.597 60.704 61.300 0.002 0.000 1.158 37 I CB 1.039 38.982 38.000 -0.095 0.000 1.315 37 I HN 0.573 nan 8.210 nan 0.000 0.451 38 I N 2.698 123.305 120.570 0.062 0.000 2.892 38 I HA 1.074 5.244 4.170 -0.000 0.000 0.306 38 I C -0.134 175.946 176.117 -0.063 0.000 1.078 38 I CA -0.540 60.818 61.300 0.097 0.000 1.032 38 I CB 2.407 40.556 38.000 0.249 0.000 1.229 38 I HN 0.651 nan 8.210 nan 0.000 0.435 39 G N 1.937 110.616 108.800 -0.203 0.000 2.339 39 G HA2 0.236 4.196 3.960 -0.000 0.000 0.302 39 G HA3 0.236 4.196 3.960 -0.000 0.000 0.302 39 G C -1.331 173.535 174.900 -0.057 0.000 1.425 39 G CA -0.788 44.016 45.100 -0.493 0.000 0.899 39 G HN 0.750 nan 8.290 nan 0.000 0.619 40 S N -0.427 115.309 115.700 0.060 0.000 2.573 40 S HA 0.430 4.900 4.470 -0.000 0.000 0.277 40 S C 1.100 175.813 174.600 0.188 0.000 1.346 40 S CA 0.482 58.868 58.200 0.309 0.000 1.034 40 S CB 1.288 64.645 63.200 0.263 0.000 0.879 40 S HN 1.378 nan 8.310 nan 0.000 0.528 41 S N 1.096 116.931 115.700 0.225 0.000 2.515 41 S HA 0.410 4.880 4.470 -0.000 0.000 0.285 41 S C 1.275 175.924 174.600 0.082 0.000 1.265 41 S CA 0.565 58.859 58.200 0.157 0.000 1.079 41 S CB -0.676 62.618 63.200 0.157 0.000 0.877 41 S HN 1.258 nan 8.310 nan 0.000 0.493 42 G N 3.185 112.013 108.800 0.047 0.000 2.231 42 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.206 42 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.206 42 G C 1.014 175.902 174.900 -0.019 0.000 0.996 42 G CA 0.591 45.702 45.100 0.018 0.000 0.645 42 G HN 1.468 nan 8.290 nan 0.000 0.498 43 S N 0.181 115.857 115.700 -0.040 0.000 2.474 43 S HA 0.370 4.840 4.470 -0.000 0.000 0.235 43 S C 2.133 176.685 174.600 -0.080 0.000 0.997 43 S CA 1.634 59.768 58.200 -0.110 0.000 0.949 43 S CB 0.018 63.118 63.200 -0.166 0.000 0.766 43 S HN 2.418 nan 8.310 nan 0.000 0.517 44 G N 1.049 109.836 108.800 -0.022 0.000 2.135 44 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.183 44 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.183 44 G C 0.568 175.516 174.900 0.079 0.000 1.004 44 G CA 0.173 45.281 45.100 0.013 0.000 0.677 44 G HN 0.491 nan 8.290 nan 0.000 0.512 45 K N 0.433 120.875 120.400 0.069 0.000 2.026 45 K HA -0.010 4.310 4.320 -0.000 0.000 0.208 45 K C 2.610 179.266 176.600 0.094 0.000 1.048 45 K CA 1.692 58.032 56.287 0.088 0.000 0.929 45 K CB -0.232 32.277 32.500 0.014 0.000 0.713 45 K HN 0.282 nan 8.250 nan 0.000 0.439 46 S N 0.445 116.190 115.700 0.075 0.000 2.383 46 S HA -0.103 4.367 4.470 -0.000 0.000 0.227 46 S C 1.992 176.665 174.600 0.121 0.000 1.026 46 S CA 1.512 59.764 58.200 0.086 0.000 0.981 46 S CB -0.286 62.965 63.200 0.085 0.000 0.818 46 S HN 0.334 nan 8.310 nan 0.000 0.472 47 T N 2.142 116.779 114.554 0.138 0.000 2.746 47 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 47 T C 1.410 176.191 174.700 0.135 0.000 1.039 47 T CA 0.988 63.174 62.100 0.144 0.000 1.142 47 T CB -0.385 68.578 68.868 0.159 0.000 0.866 47 T HN 0.327 nan 8.240 nan 0.000 0.444 48 F N 1.644 121.570 119.950 -0.041 0.000 2.069 48 F HA -0.037 4.490 4.527 -0.000 0.000 0.298 48 F C 1.991 177.751 175.800 -0.066 0.000 1.113 48 F CA 0.720 58.681 58.000 -0.066 0.000 1.214 48 F CB -1.032 37.931 39.000 -0.061 0.000 0.978 48 F HN 0.027 nan 8.300 nan 0.000 0.474 49 L N 0.430 121.724 121.223 0.117 0.000 2.046 49 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 49 L C 2.601 179.481 176.870 0.016 0.000 1.077 49 L CA 1.644 56.476 54.840 -0.013 0.000 0.747 49 L CB -0.718 41.304 42.059 -0.063 0.000 0.896 49 L HN 0.032 nan 8.230 nan 0.000 0.432 50 R N -2.280 118.253 120.500 0.056 0.000 2.189 50 R HA -0.114 4.226 4.340 -0.000 0.000 0.223 50 R C 2.305 178.578 176.300 -0.045 0.000 1.092 50 R CA 1.183 57.315 56.100 0.053 0.000 0.989 50 R CB -0.612 29.748 30.300 0.099 0.000 0.876 50 R HN 0.385 nan 8.270 nan 0.000 0.457 51 C N 0.290 119.539 119.300 -0.085 0.000 2.450 51 C HA 0.052 4.512 4.460 -0.000 0.000 0.279 51 C C 2.421 177.156 174.990 -0.425 0.000 1.335 51 C CA 0.195 59.046 59.018 -0.278 0.000 1.749 51 C CB -0.556 27.059 27.740 -0.208 0.000 1.963 51 C HN 0.445 nan 8.230 nan 0.000 0.501 52 I N 2.297 122.767 120.570 -0.167 0.000 2.264 52 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 52 I C 1.724 177.788 176.117 -0.089 0.000 1.111 52 I CA 2.066 63.300 61.300 -0.110 0.000 1.382 52 I CB -0.506 37.483 38.000 -0.018 0.000 1.060 52 I HN 0.653 nan 8.210 nan 0.000 0.418 53 N N -0.688 117.981 118.700 -0.051 0.000 2.275 53 N HA 0.081 4.821 4.740 -0.000 0.000 0.236 53 N C 0.036 175.685 175.510 0.231 0.000 1.154 53 N CA -0.452 52.668 53.050 0.118 0.000 0.866 53 N CB 0.231 38.770 38.487 0.086 0.000 1.093 53 N HN 0.041 nan 8.380 nan 0.000 0.515 54 F N -0.198 119.776 119.950 0.040 0.000 3.084 54 F HA -0.252 4.275 4.527 -0.000 0.000 0.286 54 F C 1.078 176.902 175.800 0.039 0.000 0.855 54 F CA 0.165 58.184 58.000 0.032 0.000 1.091 54 F CB -1.765 37.248 39.000 0.021 0.000 1.177 54 F HN 0.226 nan 8.300 nan 0.000 0.542 55 L N -1.146 120.143 121.223 0.111 0.000 2.201 55 L HA -0.080 4.260 4.340 -0.000 0.000 0.212 55 L C 1.246 178.158 176.870 0.070 0.000 1.105 55 L CA 1.327 56.232 54.840 0.109 0.000 0.775 55 L CB -0.125 42.013 42.059 0.133 0.000 0.913 55 L HN 0.096 nan 8.230 nan 0.000 0.440 56 E N 0.003 120.211 120.200 0.013 0.000 2.277 56 E HA 0.340 4.690 4.350 -0.000 0.000 0.266 56 E C -0.797 175.753 176.600 -0.082 0.000 0.901 56 E CA -0.706 55.675 56.400 -0.033 0.000 0.782 56 E CB 1.967 31.630 29.700 -0.061 0.000 1.228 56 E HN -0.184 nan 8.360 nan 0.000 0.424 57 K N 2.094 122.452 120.400 -0.069 0.000 2.234 57 K HA 0.436 4.756 4.320 -0.000 0.000 0.277 57 K C -2.428 174.109 176.600 -0.105 0.000 1.038 57 K CA -2.366 53.910 56.287 -0.019 0.000 0.888 57 K CB 0.611 33.130 32.500 0.032 0.000 1.091 57 K HN 0.159 nan 8.250 nan 0.000 0.467 58 P HA 0.065 nan 4.420 nan 0.000 0.272 58 P C 0.460 177.726 177.300 -0.056 0.000 1.230 58 P CA -0.099 62.936 63.100 -0.107 0.000 0.788 58 P CB 0.617 32.265 31.700 -0.087 0.000 0.949 59 S N -1.094 114.570 115.700 -0.061 0.000 2.502 59 S HA 0.170 4.640 4.470 -0.000 0.000 0.215 59 S C 0.352 174.920 174.600 -0.052 0.000 1.009 59 S CA 0.102 58.270 58.200 -0.052 0.000 0.908 59 S CB -0.057 63.105 63.200 -0.062 0.000 0.801 59 S HN 0.382 nan 8.310 nan 0.000 0.505 60 E N -0.079 120.104 120.200 -0.029 0.000 2.412 60 E HA 0.624 4.974 4.350 -0.000 0.000 0.279 60 E C -0.169 176.439 176.600 0.013 0.000 0.984 60 E CA -0.270 56.105 56.400 -0.042 0.000 0.788 60 E CB 1.548 31.156 29.700 -0.154 0.000 1.277 60 E HN 0.409 nan 8.360 nan 0.000 0.455 61 G N -0.194 108.610 108.800 0.007 0.000 2.353 61 G HA2 0.462 4.422 3.960 -0.000 0.000 0.615 61 G HA3 0.462 4.422 3.960 -0.000 0.000 0.615 61 G C -1.569 173.339 174.900 0.014 0.000 1.280 61 G CA -0.229 44.876 45.100 0.009 0.000 1.000 61 G HN 0.805 nan 8.290 nan 0.000 0.516 62 A N -0.849 121.972 122.820 0.002 0.000 2.539 62 A HA 0.891 5.211 4.320 -0.000 0.000 0.296 62 A C -0.810 176.790 177.584 0.027 0.000 1.073 62 A CA -0.526 51.521 52.037 0.016 0.000 0.700 62 A CB 1.417 20.399 19.000 -0.031 0.000 1.296 62 A HN 1.422 nan 8.150 nan 0.000 0.405 63 I N 1.909 122.530 120.570 0.085 0.000 2.478 63 I HA 0.423 4.593 4.170 -0.000 0.000 0.287 63 I C -1.097 175.076 176.117 0.093 0.000 1.042 63 I CA -0.207 61.161 61.300 0.112 0.000 1.067 63 I CB 1.779 39.917 38.000 0.229 0.000 1.233 63 I HN 0.485 nan 8.210 nan 0.000 0.431 64 I N 6.652 127.273 120.570 0.084 0.000 2.436 64 I HA 0.467 4.637 4.170 -0.000 0.000 0.289 64 I C -0.735 175.439 176.117 0.096 0.000 1.010 64 I CA -0.928 60.422 61.300 0.083 0.000 1.098 64 I CB 2.216 40.270 38.000 0.089 0.000 1.266 64 I HN 0.154 nan 8.210 nan 0.000 0.434 65 V N 6.033 125.991 119.914 0.073 0.000 2.448 65 V HA 0.332 4.452 4.120 -0.000 0.000 0.295 65 V C 0.220 176.342 176.094 0.047 0.000 1.025 65 V CA -0.702 61.636 62.300 0.062 0.000 0.859 65 V CB 1.426 33.283 31.823 0.057 0.000 0.988 65 V HN 0.880 nan 8.190 nan 0.000 0.431 66 N N 4.030 122.755 118.700 0.042 0.000 2.721 66 N HA -0.232 4.508 4.740 -0.000 0.000 0.249 66 N C 1.230 176.759 175.510 0.033 0.000 1.072 66 N CA 1.451 54.520 53.050 0.031 0.000 0.710 66 N CB -1.007 37.494 38.487 0.024 0.000 0.993 66 N HN 1.534 nan 8.380 nan 0.000 0.547 67 G N -1.314 107.513 108.800 0.045 0.000 2.205 67 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.261 67 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.261 67 G C -0.072 174.852 174.900 0.041 0.000 0.980 67 G CA 0.790 45.917 45.100 0.046 0.000 0.632 67 G HN 0.530 nan 8.290 nan 0.000 0.533 68 Q N 0.777 120.599 119.800 0.037 0.000 2.314 68 Q HA 0.481 4.821 4.340 -0.000 0.000 0.259 68 Q C 0.221 176.239 176.000 0.030 0.000 0.951 68 Q CA -0.541 55.278 55.803 0.028 0.000 0.909 68 Q CB 1.158 29.908 28.738 0.020 0.000 1.236 68 Q HN 0.419 nan 8.270 nan 0.000 0.444 69 N N 3.015 121.729 118.700 0.024 0.000 2.492 69 N HA 0.024 4.764 4.740 -0.000 0.000 0.260 69 N C -0.718 174.799 175.510 0.013 0.000 1.215 69 N CA -0.133 52.930 53.050 0.021 0.000 0.923 69 N CB 0.624 39.117 38.487 0.011 0.000 1.092 69 N HN 0.484 nan 8.380 nan 0.000 0.448 70 I N 3.281 123.862 120.570 0.019 0.000 2.291 70 I HA 0.091 4.261 4.170 -0.000 0.000 0.292 70 I C -0.133 175.965 176.117 -0.032 0.000 1.064 70 I CA -0.510 60.783 61.300 -0.012 0.000 1.269 70 I CB -0.405 37.598 38.000 0.004 0.000 1.418 70 I HN 0.449 nan 8.210 nan 0.000 0.485 71 N N 7.143 125.815 118.700 -0.046 0.000 2.447 71 N HA 0.241 4.981 4.740 -0.000 0.000 0.263 71 N C -0.645 174.825 175.510 -0.066 0.000 1.226 71 N CA 0.117 53.141 53.050 -0.043 0.000 0.906 71 N CB 0.678 39.142 38.487 -0.038 0.000 1.060 71 N HN 0.432 nan 8.380 nan 0.000 0.468 72 L N 1.834 123.035 121.223 -0.036 0.000 2.342 72 L HA 0.738 5.078 4.340 -0.000 0.000 0.271 72 L C -0.270 176.588 176.870 -0.020 0.000 1.008 72 L CA -1.293 53.529 54.840 -0.031 0.000 0.818 72 L CB 1.492 43.569 42.059 0.029 0.000 1.296 72 L HN 0.284 nan 8.230 nan 0.000 0.427 73 V N -0.394 119.507 119.914 -0.022 0.000 2.925 73 V HA 0.609 4.729 4.120 -0.000 0.000 0.311 73 V C -0.515 175.574 176.094 -0.008 0.000 1.104 73 V CA -1.091 61.199 62.300 -0.017 0.000 0.954 73 V CB 1.873 33.682 31.823 -0.023 0.000 1.022 73 V HN 0.753 nan 8.190 nan 0.000 0.427 74 R N 3.140 123.635 120.500 -0.009 0.000 2.351 74 R HA 0.353 4.693 4.340 -0.000 0.000 0.318 74 R C -0.017 176.279 176.300 -0.007 0.000 1.055 74 R CA 0.336 56.432 56.100 -0.007 0.000 0.968 74 R CB -0.147 30.146 30.300 -0.013 0.000 0.974 74 R HN 1.088 nan 8.270 nan 0.000 0.439 75 D N 2.716 123.114 120.400 -0.003 0.000 2.451 75 D HA 0.106 4.745 4.640 -0.000 0.000 0.259 75 D C 0.238 176.536 176.300 -0.004 0.000 1.201 75 D CA -0.305 53.693 54.000 -0.003 0.000 1.028 75 D CB 0.650 41.450 40.800 0.002 0.000 1.095 75 D HN 0.442 nan 8.370 nan 0.000 0.539 76 K N -0.744 119.654 120.400 -0.002 0.000 2.059 76 K HA -0.166 4.154 4.320 -0.000 0.000 0.212 76 K C 0.949 177.548 176.600 -0.002 0.000 1.050 76 K CA 1.781 58.066 56.287 -0.002 0.000 0.927 76 K CB -0.268 32.232 32.500 -0.000 0.000 0.714 76 K HN 0.434 nan 8.250 nan 0.000 0.447 77 D N -0.697 119.703 120.400 -0.000 0.000 2.363 77 D HA 0.016 4.656 4.640 -0.000 0.000 0.226 77 D C 1.038 177.334 176.300 -0.006 0.000 1.020 77 D CA 0.939 54.938 54.000 -0.001 0.000 0.892 77 D CB 0.376 41.177 40.800 0.002 0.000 0.900 77 D HN 0.494 nan 8.370 nan 0.000 0.531 78 G N 0.712 109.507 108.800 -0.008 0.000 2.159 78 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.256 78 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.256 78 G C 0.349 175.238 174.900 -0.018 0.000 0.977 78 G CA 0.084 45.176 45.100 -0.014 0.000 0.652 78 G HN 0.391 nan 8.290 nan 0.000 0.531 79 Q N -0.924 118.869 119.800 -0.012 0.000 2.194 79 Q HA 0.759 5.098 4.340 -0.000 0.000 0.245 79 Q C 0.228 176.233 176.000 0.009 0.000 0.993 79 Q CA -0.917 54.879 55.803 -0.012 0.000 0.930 79 Q CB 1.430 30.158 28.738 -0.018 0.000 1.238 79 Q HN 0.301 nan 8.270 nan 0.000 0.486 80 L N 1.711 122.952 121.223 0.031 0.000 2.292 80 L HA 0.411 4.750 4.340 -0.000 0.000 0.284 80 L C -0.237 176.699 176.870 0.110 0.000 1.065 80 L CA -0.375 54.503 54.840 0.064 0.000 0.806 80 L CB 0.657 42.770 42.059 0.089 0.000 1.175 80 L HN 0.540 nan 8.230 nan 0.000 0.431 81 K N 1.780 122.209 120.400 0.049 0.000 2.328 81 K HA 0.634 4.954 4.320 -0.000 0.000 0.246 81 K C -1.090 175.437 176.600 -0.121 0.000 0.955 81 K CA -0.951 55.338 56.287 0.003 0.000 0.817 81 K CB 2.052 34.546 32.500 -0.010 0.000 1.208 81 K HN 0.170 nan 8.250 nan 0.000 0.432 82 V N 2.763 122.500 119.914 -0.295 0.000 2.470 82 V HA 0.051 4.171 4.120 -0.000 0.000 0.276 82 V C 1.450 177.431 176.094 -0.187 0.000 1.040 82 V CA 0.380 62.455 62.300 -0.375 0.000 1.008 82 V CB 0.316 31.802 31.823 -0.562 0.000 0.990 82 V HN 1.054 nan 8.190 nan 0.000 0.477 83 A N 4.174 126.913 122.820 -0.135 0.000 1.865 83 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 83 A C 1.194 178.733 177.584 -0.074 0.000 1.191 83 A CA 1.540 53.527 52.037 -0.083 0.000 0.623 83 A CB -0.179 18.784 19.000 -0.062 0.000 0.826 83 A HN 0.791 nan 8.150 nan 0.000 0.444 84 D N -1.324 119.027 120.400 -0.082 0.000 2.233 84 D HA 0.351 4.991 4.640 -0.000 0.000 0.240 84 D C 0.730 176.989 176.300 -0.069 0.000 1.074 84 D CA -0.367 53.596 54.000 -0.062 0.000 0.838 84 D CB 1.181 41.951 40.800 -0.050 0.000 1.124 84 D HN 0.196 nan 8.370 nan 0.000 0.475 85 K N 2.203 122.573 120.400 -0.049 0.000 2.103 85 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 85 K C 1.454 178.034 176.600 -0.034 0.000 1.048 85 K CA 1.057 57.320 56.287 -0.041 0.000 0.930 85 K CB 0.074 32.560 32.500 -0.022 0.000 0.716 85 K HN 0.483 nan 8.250 nan 0.000 0.444 86 N N 0.597 119.280 118.700 -0.028 0.000 2.331 86 N HA -0.126 4.614 4.740 -0.000 0.000 0.180 86 N C 1.756 177.250 175.510 -0.025 0.000 1.019 86 N CA 0.555 53.593 53.050 -0.019 0.000 0.881 86 N CB 0.133 38.612 38.487 -0.013 0.000 0.972 86 N HN 0.309 nan 8.380 nan 0.000 0.435 87 Q N 0.517 120.291 119.800 -0.044 0.000 2.172 87 Q HA -0.091 4.249 4.340 -0.000 0.000 0.200 87 Q C 2.066 178.028 176.000 -0.064 0.000 0.964 87 Q CA 0.680 56.452 55.803 -0.052 0.000 0.855 87 Q CB 0.020 28.714 28.738 -0.072 0.000 0.918 87 Q HN 0.282 nan 8.270 nan 0.000 0.444 88 L N 0.954 122.126 121.223 -0.085 0.000 2.072 88 L HA -0.128 4.212 4.340 -0.000 0.000 0.205 88 L C 2.389 179.252 176.870 -0.012 0.000 1.079 88 L CA 1.615 56.406 54.840 -0.081 0.000 0.752 88 L CB -0.413 41.589 42.059 -0.094 0.000 0.906 88 L HN 0.020 nan 8.230 nan 0.000 0.436 89 R N 0.101 120.598 120.500 -0.006 0.000 2.055 89 R HA -0.142 4.198 4.340 -0.000 0.000 0.228 89 R C 2.359 178.669 176.300 0.017 0.000 1.143 89 R CA 2.045 58.154 56.100 0.015 0.000 0.945 89 R CB -1.240 29.068 30.300 0.013 0.000 0.841 89 R HN 0.452 nan 8.270 nan 0.000 0.429 90 L N 1.720 122.947 121.223 0.008 0.000 2.054 90 L HA -0.233 4.107 4.340 -0.000 0.000 0.220 90 L C 2.349 179.230 176.870 0.018 0.000 1.081 90 L CA 1.990 56.836 54.840 0.011 0.000 0.780 90 L CB -1.050 41.011 42.059 0.004 0.000 0.893 90 L HN 0.319 nan 8.230 nan 0.000 0.438 91 L N 0.160 121.396 121.223 0.021 0.000 1.956 91 L HA -0.242 4.098 4.340 -0.000 0.000 0.216 91 L C 2.626 179.525 176.870 0.049 0.000 1.073 91 L CA 2.068 56.934 54.840 0.044 0.000 0.762 91 L CB -1.124 40.971 42.059 0.060 0.000 0.889 91 L HN 0.479 nan 8.230 nan 0.000 0.433 92 R N -0.136 120.397 120.500 0.054 0.000 2.397 92 R HA -0.102 4.238 4.340 -0.000 0.000 0.213 92 R C 1.798 178.116 176.300 0.030 0.000 1.102 92 R CA 1.300 57.432 56.100 0.052 0.000 1.040 92 R CB -0.914 29.425 30.300 0.067 0.000 0.844 92 R HN 0.717 nan 8.270 nan 0.000 0.478 93 T N -3.349 111.218 114.554 0.022 0.000 3.000 93 T HA 0.155 4.505 4.350 -0.000 0.000 0.248 93 T C 1.645 176.344 174.700 -0.001 0.000 1.034 93 T CA -0.317 61.790 62.100 0.011 0.000 1.060 93 T CB 0.251 69.128 68.868 0.015 0.000 0.983 93 T HN -0.063 nan 8.240 nan 0.000 0.482 94 R N 0.854 121.357 120.500 0.005 0.000 2.246 94 R HA 0.460 4.800 4.340 -0.000 0.000 0.199 94 R C 0.278 176.572 176.300 -0.010 0.000 0.984 94 R CA 0.114 56.215 56.100 0.001 0.000 1.015 94 R CB -0.398 29.909 30.300 0.013 0.000 0.930 94 R HN 0.445 nan 8.270 nan 0.000 0.475 95 L N 0.876 122.092 121.223 -0.012 0.000 2.385 95 L HA 0.459 4.799 4.340 -0.000 0.000 0.273 95 L C -0.150 176.680 176.870 -0.067 0.000 0.990 95 L CA -0.728 54.090 54.840 -0.037 0.000 0.821 95 L CB 2.261 44.313 42.059 -0.012 0.000 1.279 95 L HN -0.054 nan 8.230 nan 0.000 0.412 96 T N 0.037 114.512 114.554 -0.131 0.000 2.916 96 T HA 0.757 5.107 4.350 -0.000 0.000 0.292 96 T C -0.650 173.863 174.700 -0.313 0.000 1.055 96 T CA -0.781 61.215 62.100 -0.174 0.000 1.009 96 T CB 2.549 71.312 68.868 -0.176 0.000 1.118 96 T HN 0.584 nan 8.240 nan 0.000 0.497 97 M N 2.051 121.413 119.600 -0.396 0.000 2.464 97 M HA 0.708 5.188 4.480 -0.000 0.000 0.308 97 M C -2.015 173.736 176.300 -0.914 0.000 1.127 97 M CA -0.811 54.058 55.300 -0.718 0.000 0.913 97 M CB 2.066 34.155 32.600 -0.852 0.000 1.689 97 M HN 0.593 nan 8.290 nan 0.000 0.445 98 V N 5.038 124.374 119.914 -0.963 0.000 2.448 98 V HA 0.557 4.677 4.120 -0.000 0.000 0.295 98 V C -0.911 174.802 176.094 -0.635 0.000 1.025 98 V CA -0.381 61.523 62.300 -0.659 0.000 0.859 98 V CB 1.535 33.039 31.823 -0.533 0.000 0.988 98 V HN 0.779 nan 8.190 nan 0.000 0.431 99 F N 1.846 121.643 119.950 -0.254 0.000 2.535 99 F HA 0.457 4.983 4.527 -0.000 0.000 0.367 99 F C 1.382 177.028 175.800 -0.257 0.000 1.096 99 F CA -0.838 56.973 58.000 -0.316 0.000 1.088 99 F CB 0.844 39.415 39.000 -0.715 0.000 1.387 99 F HN 0.313 nan 8.300 nan 0.000 0.494 100 Q N -0.707 119.101 119.800 0.014 0.000 2.123 100 Q HA -0.033 4.307 4.340 -0.000 0.000 0.199 100 Q C -0.174 175.690 176.000 -0.227 0.000 0.966 100 Q CA 1.234 57.023 55.803 -0.022 0.000 0.845 100 Q CB -0.544 28.215 28.738 0.035 0.000 0.907 100 Q HN 0.654 nan 8.270 nan 0.000 0.439 101 H N -3.096 115.806 119.070 -0.281 0.000 2.495 101 H HA 0.250 4.806 4.556 -0.000 0.000 0.350 101 H C -0.191 174.806 175.328 -0.552 0.000 1.202 101 H CA -0.768 54.898 56.048 -0.636 0.000 1.322 101 H CB 0.413 29.939 29.762 -0.392 0.000 1.544 101 H HN -0.149 nan 8.280 nan 0.000 0.565 102 F N -1.340 118.654 119.950 0.073 0.000 2.530 102 F HA 0.091 4.618 4.527 -0.000 0.000 0.292 102 F C 0.928 176.736 175.800 0.014 0.000 1.109 102 F CA 0.283 58.295 58.000 0.020 0.000 1.450 102 F CB -0.894 38.129 39.000 0.039 0.000 1.114 102 F HN 0.668 nan 8.300 nan 0.000 0.560 103 N N 0.943 119.735 118.700 0.154 0.000 2.727 103 N HA -0.198 4.541 4.740 -0.000 0.000 0.251 103 N C -1.064 174.417 175.510 -0.048 0.000 1.040 103 N CA 0.213 53.282 53.050 0.031 0.000 0.712 103 N CB -1.282 37.204 38.487 -0.001 0.000 0.912 103 N HN 0.233 nan 8.380 nan 0.000 0.545 104 L N -0.400 120.813 121.223 -0.018 0.000 2.330 104 L HA 0.542 4.882 4.340 -0.000 0.000 0.271 104 L C 0.303 177.113 176.870 -0.101 0.000 1.013 104 L CA -1.010 53.812 54.840 -0.030 0.000 0.816 104 L CB 0.806 42.912 42.059 0.079 0.000 1.287 104 L HN 0.142 nan 8.230 nan 0.000 0.435 105 W N 0.899 122.236 121.300 0.062 0.000 2.419 105 W HA 0.089 4.749 4.660 -0.000 0.000 0.312 105 W C 1.644 178.212 176.519 0.081 0.000 1.323 105 W CA -0.162 57.224 57.345 0.069 0.000 1.293 105 W CB 0.941 30.366 29.460 -0.059 0.000 1.324 105 W HN 0.677 nan 8.180 nan 0.000 0.512 106 S N 1.126 117.047 115.700 0.368 0.000 2.419 106 S HA -0.300 4.170 4.470 -0.000 0.000 0.235 106 S C 1.500 176.311 174.600 0.352 0.000 1.019 106 S CA 1.664 60.038 58.200 0.290 0.000 0.982 106 S CB -0.518 62.809 63.200 0.212 0.000 0.789 106 S HN 0.695 nan 8.310 nan 0.000 0.490 107 H N 0.007 119.250 119.070 0.289 0.000 2.526 107 H HA 0.499 5.055 4.556 -0.000 0.000 0.274 107 H C 0.205 175.765 175.328 0.386 0.000 0.999 107 H CA -0.363 55.838 56.048 0.255 0.000 1.157 107 H CB -0.394 29.456 29.762 0.147 0.000 1.407 107 H HN 0.406 nan 8.280 nan 0.000 0.568 108 M N 1.816 121.440 119.600 0.040 0.000 2.528 108 M HA 0.240 4.720 4.480 -0.000 0.000 0.321 108 M C 0.241 176.434 176.300 -0.179 0.000 1.153 108 M CA -0.845 54.414 55.300 -0.067 0.000 0.951 108 M CB 2.466 34.962 32.600 -0.173 0.000 1.705 108 M HN 0.138 nan 8.290 nan 0.000 0.451 109 T N -0.976 113.306 114.554 -0.453 0.000 2.701 109 T HA 0.175 4.525 4.350 -0.000 0.000 0.303 109 T C 1.189 175.743 174.700 -0.244 0.000 1.030 109 T CA -0.839 60.884 62.100 -0.628 0.000 1.010 109 T CB 0.615 69.183 68.868 -0.500 0.000 1.007 109 T HN 0.417 nan 8.240 nan 0.000 0.532 110 V N 1.176 120.981 119.914 -0.183 0.000 2.252 110 V HA -0.139 3.981 4.120 -0.000 0.000 0.249 110 V C 2.583 178.647 176.094 -0.051 0.000 1.056 110 V CA 2.164 64.420 62.300 -0.073 0.000 1.022 110 V CB -1.084 30.709 31.823 -0.050 0.000 0.641 110 V HN 0.823 nan 8.190 nan 0.000 0.445 111 L N 0.172 121.354 121.223 -0.068 0.000 2.017 111 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 111 L C 2.391 179.240 176.870 -0.034 0.000 1.073 111 L CA 2.044 56.859 54.840 -0.041 0.000 0.745 111 L CB -0.699 41.332 42.059 -0.048 0.000 0.894 111 L HN 0.387 nan 8.230 nan 0.000 0.432 112 E N -0.609 119.555 120.200 -0.061 0.000 2.110 112 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 112 E C 1.996 178.589 176.600 -0.011 0.000 0.988 112 E CA 1.172 57.543 56.400 -0.049 0.000 0.804 112 E CB -0.248 29.402 29.700 -0.083 0.000 0.745 112 E HN 0.539 nan 8.360 nan 0.000 0.458 113 N N 0.375 119.081 118.700 0.010 0.000 2.149 113 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 113 N C 1.802 177.367 175.510 0.092 0.000 1.019 113 N CA 1.064 54.171 53.050 0.095 0.000 0.857 113 N CB 0.116 38.662 38.487 0.098 0.000 0.997 113 N HN 0.040 nan 8.380 nan 0.000 0.426 114 V N 1.057 121.003 119.914 0.053 0.000 2.719 114 V HA -0.045 4.075 4.120 -0.000 0.000 0.252 114 V C 2.149 178.277 176.094 0.056 0.000 1.065 114 V CA 0.913 63.248 62.300 0.059 0.000 1.086 114 V CB -0.233 31.624 31.823 0.057 0.000 0.700 114 V HN 0.255 nan 8.190 nan 0.000 0.467 115 M N -0.439 119.183 119.600 0.037 0.000 2.447 115 M HA -0.047 4.433 4.480 -0.000 0.000 0.264 115 M C 2.129 178.448 176.300 0.030 0.000 1.095 115 M CA 1.000 56.317 55.300 0.027 0.000 1.125 115 M CB -0.147 32.456 32.600 0.005 0.000 1.389 115 M HN 0.279 nan 8.290 nan 0.000 0.459 116 E N 1.285 121.509 120.200 0.040 0.000 2.031 116 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 116 E C 1.900 178.530 176.600 0.050 0.000 0.994 116 E CA 2.160 58.579 56.400 0.031 0.000 0.800 116 E CB -0.122 29.595 29.700 0.028 0.000 0.752 116 E HN 0.388 nan 8.360 nan 0.000 0.447 117 A N 0.448 123.319 122.820 0.086 0.000 1.898 117 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 117 A C -0.225 177.390 177.584 0.052 0.000 1.181 117 A CA 1.324 53.410 52.037 0.081 0.000 0.620 117 A CB -1.551 17.507 19.000 0.097 0.000 0.819 117 A HN 0.295 nan 8.150 nan 0.000 0.442 118 P HA -0.156 nan 4.420 nan 0.000 0.216 118 P C 1.309 178.629 177.300 0.032 0.000 1.150 118 P CA 1.051 64.173 63.100 0.038 0.000 0.843 118 P CB -0.057 31.669 31.700 0.042 0.000 0.787 119 I N -1.209 119.378 120.570 0.028 0.000 2.162 119 I HA -0.222 3.948 4.170 -0.000 0.000 0.238 119 I C 2.461 178.590 176.117 0.019 0.000 1.076 119 I CA 1.320 62.632 61.300 0.020 0.000 1.353 119 I CB -0.652 37.355 38.000 0.011 0.000 1.063 119 I HN -0.066 nan 8.210 nan 0.000 0.408 120 Q N 0.156 119.968 119.800 0.019 0.000 2.123 120 Q HA -0.085 4.255 4.340 -0.000 0.000 0.199 120 Q C 2.343 178.359 176.000 0.027 0.000 0.966 120 Q CA 1.368 57.181 55.803 0.018 0.000 0.845 120 Q CB -0.106 28.640 28.738 0.013 0.000 0.907 120 Q HN 0.419 nan 8.270 nan 0.000 0.439 121 V N 0.329 120.265 119.914 0.037 0.000 2.672 121 V HA -0.061 4.058 4.120 -0.000 0.000 0.242 121 V C 2.135 178.247 176.094 0.030 0.000 1.059 121 V CA 0.769 63.092 62.300 0.038 0.000 1.081 121 V CB -0.197 31.655 31.823 0.050 0.000 0.752 121 V HN 0.187 nan 8.190 nan 0.000 0.472 122 L N 0.548 121.788 121.223 0.029 0.000 2.446 122 L HA 0.307 4.647 4.340 -0.000 0.000 0.219 122 L C 1.792 178.677 176.870 0.024 0.000 1.116 122 L CA 0.975 55.831 54.840 0.026 0.000 0.844 122 L CB -0.503 41.572 42.059 0.027 0.000 0.970 122 L HN 0.579 nan 8.230 nan 0.000 0.457 123 G N 0.798 109.612 108.800 0.023 0.000 2.143 123 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.248 123 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.248 123 G C 0.281 175.196 174.900 0.024 0.000 0.991 123 G CA -0.136 44.977 45.100 0.021 0.000 0.689 123 G HN 0.209 nan 8.290 nan 0.000 0.522 124 L N 1.282 122.521 121.223 0.028 0.000 2.464 124 L HA 0.421 4.761 4.340 -0.000 0.000 0.264 124 L C 1.675 178.566 176.870 0.035 0.000 1.199 124 L CA 0.124 54.984 54.840 0.033 0.000 0.818 124 L CB 0.638 42.718 42.059 0.035 0.000 1.102 124 L HN 0.496 nan 8.230 nan 0.000 0.473 125 S N 0.741 116.468 115.700 0.046 0.000 2.584 125 S HA 0.021 4.491 4.470 -0.000 0.000 0.270 125 S C 0.879 175.513 174.600 0.056 0.000 1.346 125 S CA -0.482 57.751 58.200 0.055 0.000 1.018 125 S CB 1.077 64.323 63.200 0.077 0.000 0.899 125 S HN 0.722 nan 8.310 nan 0.000 0.542 126 K N 0.386 120.820 120.400 0.055 0.000 2.063 126 K HA -0.252 4.068 4.320 -0.000 0.000 0.208 126 K C 2.163 178.793 176.600 0.049 0.000 1.048 126 K CA 1.706 58.019 56.287 0.044 0.000 0.928 126 K CB -0.444 32.081 32.500 0.042 0.000 0.713 126 K HN 0.875 nan 8.250 nan 0.000 0.442 127 H N 0.566 119.640 119.070 0.006 0.000 2.321 127 H HA -0.136 4.420 4.556 -0.000 0.000 0.300 127 H C 1.185 176.518 175.328 0.008 0.000 1.087 127 H CA 2.124 58.175 56.048 0.005 0.000 1.319 127 H CB 0.097 29.860 29.762 0.003 0.000 1.379 127 H HN 0.298 nan 8.280 nan 0.000 0.501 128 D N 0.463 120.872 120.400 0.015 0.000 2.144 128 D HA -0.070 4.570 4.640 -0.000 0.000 0.199 128 D C 2.277 178.541 176.300 -0.059 0.000 0.984 128 D CA 1.277 55.260 54.000 -0.028 0.000 0.834 128 D CB -0.459 40.379 40.800 0.062 0.000 0.955 128 D HN 0.492 nan 8.370 nan 0.000 0.465 129 A N 0.576 123.380 122.820 -0.026 0.000 1.898 129 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 129 A C 2.169 179.732 177.584 -0.034 0.000 1.181 129 A CA 1.514 53.547 52.037 -0.007 0.000 0.620 129 A CB -0.454 18.551 19.000 0.009 0.000 0.819 129 A HN 0.131 nan 8.150 nan 0.000 0.442 130 R N -0.453 119.999 120.500 -0.080 0.000 2.075 130 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 130 R C 1.891 178.115 176.300 -0.128 0.000 1.126 130 R CA 1.513 57.558 56.100 -0.092 0.000 0.963 130 R CB -0.167 30.074 30.300 -0.099 0.000 0.858 130 R HN 0.435 nan 8.270 nan 0.000 0.435 131 E N 0.575 120.644 120.200 -0.218 0.000 2.077 131 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 131 E C 2.092 178.611 176.600 -0.135 0.000 0.989 131 E CA 1.201 57.479 56.400 -0.204 0.000 0.800 131 E CB -0.122 29.416 29.700 -0.270 0.000 0.746 131 E HN 0.407 nan 8.360 nan 0.000 0.452 132 R N 0.459 120.917 120.500 -0.071 0.000 2.073 132 R HA -0.057 4.282 4.340 -0.000 0.000 0.234 132 R C 2.393 178.718 176.300 0.042 0.000 1.134 132 R CA 1.246 57.348 56.100 0.003 0.000 0.952 132 R CB -0.382 30.020 30.300 0.169 0.000 0.850 132 R HN 0.107 nan 8.270 nan 0.000 0.433 133 A N 1.333 124.183 122.820 0.051 0.000 1.908 133 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 133 A C 2.198 179.787 177.584 0.009 0.000 1.181 133 A CA 1.229 53.306 52.037 0.067 0.000 0.627 133 A CB -0.558 18.460 19.000 0.031 0.000 0.818 133 A HN 0.180 nan 8.150 nan 0.000 0.445 134 L N -0.692 120.501 121.223 -0.050 0.000 2.093 134 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 134 L C 2.626 179.433 176.870 -0.105 0.000 1.085 134 L CA 1.860 56.661 54.840 -0.065 0.000 0.755 134 L CB -0.424 41.591 42.059 -0.075 0.000 0.904 134 L HN 0.506 nan 8.230 nan 0.000 0.435 135 K N -0.104 120.175 120.400 -0.203 0.000 2.002 135 K HA -0.215 4.104 4.320 -0.000 0.000 0.209 135 K C 2.187 178.575 176.600 -0.353 0.000 1.048 135 K CA 1.770 57.847 56.287 -0.349 0.000 0.930 135 K CB -0.199 31.942 32.500 -0.597 0.000 0.714 135 K HN 0.129 nan 8.250 nan 0.000 0.438 136 Y N 0.935 121.232 120.300 -0.005 0.000 2.337 136 Y HA -0.025 4.525 4.550 -0.000 0.000 0.293 136 Y C 2.002 177.904 175.900 0.003 0.000 1.123 136 Y CA 0.591 58.693 58.100 0.003 0.000 1.201 136 Y CB -0.206 38.257 38.460 0.006 0.000 1.011 136 Y HN 0.003 nan 8.280 nan 0.000 0.545 137 L N -0.803 120.478 121.223 0.097 0.000 2.093 137 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 137 L C 2.622 179.509 176.870 0.029 0.000 1.085 137 L CA 1.121 55.994 54.840 0.055 0.000 0.755 137 L CB -0.702 41.373 42.059 0.026 0.000 0.904 137 L HN 0.223 nan 8.230 nan 0.000 0.435 138 A N -0.164 122.657 122.820 0.001 0.000 1.933 138 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 138 A C 2.376 179.967 177.584 0.011 0.000 1.175 138 A CA 1.795 53.828 52.037 -0.007 0.000 0.628 138 A CB -0.419 18.561 19.000 -0.034 0.000 0.814 138 A HN 0.302 nan 8.150 nan 0.000 0.444 139 K N 0.016 120.433 120.400 0.029 0.000 2.103 139 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 139 K C 1.496 178.134 176.600 0.064 0.000 1.048 139 K CA 1.764 58.087 56.287 0.059 0.000 0.930 139 K CB -0.227 32.347 32.500 0.123 0.000 0.716 139 K HN 0.489 nan 8.250 nan 0.000 0.444 140 V N -2.872 117.082 119.914 0.068 0.000 3.633 140 V HA 0.331 4.450 4.120 -0.000 0.000 0.283 140 V C 0.665 176.777 176.094 0.030 0.000 1.305 140 V CA 0.354 62.686 62.300 0.054 0.000 1.153 140 V CB -0.277 31.584 31.823 0.062 0.000 0.950 140 V HN 0.371 nan 8.190 nan 0.000 0.432 141 G N 1.157 109.971 108.800 0.023 0.000 2.198 141 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.257 141 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.257 141 G C -0.219 174.684 174.900 0.004 0.000 1.042 141 G CA 0.307 45.413 45.100 0.010 0.000 0.791 141 G HN 0.499 nan 8.290 nan 0.000 0.502 142 I N 2.171 122.745 120.570 0.006 0.000 2.330 142 I HA 0.271 4.441 4.170 -0.000 0.000 0.286 142 I C 0.419 176.534 176.117 -0.004 0.000 1.025 142 I CA -1.012 60.288 61.300 -0.000 0.000 1.197 142 I CB 0.724 38.725 38.000 0.002 0.000 1.358 142 I HN 0.396 nan 8.210 nan 0.000 0.467 143 D N 4.505 124.901 120.400 -0.007 0.000 2.411 143 D HA 0.032 4.672 4.640 -0.000 0.000 0.251 143 D C 0.962 177.255 176.300 -0.012 0.000 1.201 143 D CA -0.418 53.576 54.000 -0.009 0.000 0.996 143 D CB 0.952 41.746 40.800 -0.009 0.000 1.101 143 D HN 0.561 nan 8.370 nan 0.000 0.504 144 E N -0.333 119.859 120.200 -0.013 0.000 2.097 144 E HA -0.334 4.016 4.350 -0.000 0.000 0.196 144 E C 1.967 178.558 176.600 -0.015 0.000 1.000 144 E CA 1.181 57.572 56.400 -0.015 0.000 0.804 144 E CB 0.006 29.698 29.700 -0.013 0.000 0.740 144 E HN 0.493 nan 8.360 nan 0.000 0.454 145 R N -0.335 120.157 120.500 -0.013 0.000 2.120 145 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 145 R C 1.942 178.233 176.300 -0.016 0.000 1.123 145 R CA 1.267 57.359 56.100 -0.014 0.000 0.975 145 R CB -0.167 30.125 30.300 -0.013 0.000 0.866 145 R HN 0.226 nan 8.270 nan 0.000 0.446 146 A N -0.118 122.694 122.820 -0.014 0.000 2.132 146 A HA -0.008 4.312 4.320 -0.000 0.000 0.213 146 A C 1.687 179.260 177.584 -0.018 0.000 1.154 146 A CA 0.244 52.274 52.037 -0.011 0.000 0.753 146 A CB 0.052 19.047 19.000 -0.008 0.000 0.826 146 A HN 0.405 nan 8.150 nan 0.000 0.469 147 Q N -0.595 119.189 119.800 -0.026 0.000 2.297 147 Q HA -0.050 4.289 4.340 -0.000 0.000 0.204 147 Q C 1.621 177.579 176.000 -0.070 0.000 0.962 147 Q CA 0.938 56.716 55.803 -0.041 0.000 0.879 147 Q CB -0.116 28.602 28.738 -0.032 0.000 0.947 147 Q HN 0.631 nan 8.270 nan 0.000 0.462 148 G N 0.228 108.992 108.800 -0.059 0.000 3.189 148 G HA2 0.071 4.031 3.960 -0.000 0.000 0.225 148 G HA3 0.071 4.031 3.960 -0.000 0.000 0.225 148 G C 0.131 174.978 174.900 -0.087 0.000 1.159 148 G CA -0.265 44.786 45.100 -0.081 0.000 0.763 148 G HN 0.014 nan 8.290 nan 0.000 0.549 149 K N -0.295 120.079 120.400 -0.042 0.000 2.098 149 K HA 0.489 4.809 4.320 -0.000 0.000 0.244 149 K C -0.994 175.621 176.600 0.026 0.000 1.014 149 K CA -0.511 55.855 56.287 0.133 0.000 0.917 149 K CB 0.992 33.577 32.500 0.142 0.000 1.072 149 K HN 0.111 nan 8.250 nan 0.000 0.477 150 Y N -0.057 120.451 120.300 0.346 0.000 2.534 150 Y HA 0.177 4.726 4.550 -0.000 0.000 0.329 150 Y C -1.603 174.297 175.900 0.001 0.000 1.154 150 Y CA -2.286 55.850 58.100 0.061 0.000 1.192 150 Y CB 0.745 39.145 38.460 -0.100 0.000 1.275 150 Y HN 0.478 nan 8.280 nan 0.000 0.491 151 P HA -0.245 nan 4.420 nan 0.000 0.216 151 P C 1.738 179.072 177.300 0.056 0.000 1.154 151 P CA 1.617 64.768 63.100 0.086 0.000 0.865 151 P CB 0.219 31.983 31.700 0.108 0.000 0.789 152 V N -0.854 119.054 119.914 -0.009 0.000 2.688 152 V HA -0.261 3.859 4.120 -0.000 0.000 0.256 152 V C 1.684 177.775 176.094 -0.004 0.000 1.084 152 V CA 2.006 64.277 62.300 -0.047 0.000 1.103 152 V CB -1.170 30.576 31.823 -0.129 0.000 0.688 152 V HN 0.276 nan 8.190 nan 0.000 0.480 153 H N -1.100 118.031 119.070 0.101 0.000 2.548 153 H HA 0.274 4.830 4.556 -0.000 0.000 0.268 153 H C 0.504 175.857 175.328 0.042 0.000 0.975 153 H CA -0.217 55.876 56.048 0.074 0.000 1.195 153 H CB 0.148 29.967 29.762 0.095 0.000 1.397 153 H HN 0.341 nan 8.280 nan 0.000 0.572 154 L N 0.782 122.088 121.223 0.139 0.000 2.334 154 L HA 0.283 4.622 4.340 -0.000 0.000 0.272 154 L C 0.623 177.494 176.870 0.002 0.000 1.020 154 L CA -1.039 53.832 54.840 0.052 0.000 0.812 154 L CB 1.679 43.745 42.059 0.011 0.000 1.264 154 L HN 0.130 nan 8.230 nan 0.000 0.439 155 S N 0.324 116.008 115.700 -0.027 0.000 2.617 155 S HA 0.164 4.634 4.470 -0.000 0.000 0.259 155 S C 1.200 175.703 174.600 -0.162 0.000 1.301 155 S CA -0.118 58.054 58.200 -0.047 0.000 0.984 155 S CB 1.106 64.284 63.200 -0.036 0.000 0.954 155 S HN 0.796 nan 8.310 nan 0.000 0.572 156 G N 0.399 109.110 108.800 -0.148 0.000 2.418 156 G HA2 0.017 3.977 3.960 -0.000 0.000 0.217 156 G HA3 0.017 3.977 3.960 -0.000 0.000 0.217 156 G C 1.385 175.973 174.900 -0.521 0.000 1.158 156 G CA 0.587 45.442 45.100 -0.409 0.000 0.771 156 G HN 0.991 nan 8.290 nan 0.000 0.545 157 G N 0.241 108.921 108.800 -0.201 0.000 2.446 157 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 157 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 157 G C 1.813 176.611 174.900 -0.169 0.000 1.168 157 G CA 1.149 46.167 45.100 -0.135 0.000 0.771 157 G HN 0.512 nan 8.290 nan 0.000 0.551 158 Q N -0.283 119.420 119.800 -0.162 0.000 2.084 158 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 158 Q C 2.797 178.690 176.000 -0.179 0.000 0.978 158 Q CA 1.319 57.048 55.803 -0.125 0.000 0.844 158 Q CB -0.186 28.505 28.738 -0.079 0.000 0.898 158 Q HN 0.584 nan 8.270 nan 0.000 0.426 159 Q N 0.207 119.807 119.800 -0.332 0.000 2.124 159 Q HA -0.243 4.097 4.340 -0.000 0.000 0.202 159 Q C 2.085 177.899 176.000 -0.310 0.000 0.977 159 Q CA 1.299 56.880 55.803 -0.369 0.000 0.850 159 Q CB -0.056 28.304 28.738 -0.629 0.000 0.901 159 Q HN 0.228 nan 8.270 nan 0.000 0.429 160 Q N 0.940 120.491 119.800 -0.415 0.000 2.119 160 Q HA -0.106 4.234 4.340 -0.000 0.000 0.201 160 Q C 1.759 177.761 176.000 0.003 0.000 0.972 160 Q CA 1.440 57.213 55.803 -0.051 0.000 0.847 160 Q CB 0.106 28.871 28.738 0.046 0.000 0.903 160 Q HN 0.209 nan 8.270 nan 0.000 0.433 161 R N -1.036 119.443 120.500 -0.035 0.000 2.081 161 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 161 R C 2.247 178.557 176.300 0.016 0.000 1.131 161 R CA 1.498 57.601 56.100 0.005 0.000 0.960 161 R CB -0.507 29.789 30.300 -0.008 0.000 0.856 161 R HN 0.132 nan 8.270 nan 0.000 0.436 162 V N 0.217 120.128 119.914 -0.005 0.000 2.332 162 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 162 V C 2.349 178.462 176.094 0.032 0.000 1.055 162 V CA 2.098 64.406 62.300 0.014 0.000 1.038 162 V CB -0.459 31.365 31.823 0.002 0.000 0.651 162 V HN 0.370 nan 8.190 nan 0.000 0.450 163 S N -0.556 115.169 115.700 0.043 0.000 2.382 163 S HA -0.124 4.346 4.470 -0.000 0.000 0.228 163 S C 1.893 176.501 174.600 0.013 0.000 1.027 163 S CA 1.502 59.734 58.200 0.054 0.000 0.991 163 S CB -0.335 62.933 63.200 0.113 0.000 0.823 163 S HN 0.533 nan 8.310 nan 0.000 0.469 164 I N 1.448 122.037 120.570 0.031 0.000 2.226 164 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 164 I C 2.766 178.883 176.117 0.001 0.000 1.100 164 I CA 1.110 62.426 61.300 0.027 0.000 1.374 164 I CB -0.506 37.564 38.000 0.116 0.000 1.057 164 I HN 0.363 nan 8.210 nan 0.000 0.413 165 A N 0.718 123.558 122.820 0.034 0.000 1.933 165 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 165 A C 2.432 180.021 177.584 0.009 0.000 1.175 165 A CA 1.708 53.779 52.037 0.057 0.000 0.628 165 A CB -0.645 18.413 19.000 0.096 0.000 0.814 165 A HN 0.351 nan 8.150 nan 0.000 0.444 166 R N -0.341 120.164 120.500 0.009 0.000 2.083 166 R HA -0.138 4.202 4.340 -0.000 0.000 0.237 166 R C 2.299 178.566 176.300 -0.056 0.000 1.137 166 R CA 1.591 57.694 56.100 0.004 0.000 0.951 166 R CB -0.427 29.891 30.300 0.030 0.000 0.851 166 R HN 0.439 nan 8.270 nan 0.000 0.434 167 A N 1.028 123.788 122.820 -0.099 0.000 1.877 167 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 167 A C 2.224 179.678 177.584 -0.216 0.000 1.186 167 A CA 1.281 53.219 52.037 -0.165 0.000 0.620 167 A CB -0.582 18.268 19.000 -0.249 0.000 0.822 167 A HN 0.355 nan 8.150 nan 0.000 0.443 168 L N -0.726 120.332 121.223 -0.275 0.000 2.083 168 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 168 L C 2.977 179.377 176.870 -0.783 0.000 1.083 168 L CA 1.014 55.532 54.840 -0.536 0.000 0.752 168 L CB -0.520 41.140 42.059 -0.665 0.000 0.899 168 L HN 0.438 nan 8.230 nan 0.000 0.433 169 A N -0.721 121.818 122.820 -0.469 0.000 2.121 169 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 169 A C 2.204 179.737 177.584 -0.085 0.000 1.154 169 A CA 1.112 53.048 52.037 -0.169 0.000 0.679 169 A CB -0.294 18.758 19.000 0.087 0.000 0.795 169 A HN 0.291 nan 8.150 nan 0.000 0.458 170 M N -0.628 118.902 119.600 -0.117 0.000 2.562 170 M HA 0.002 4.482 4.480 -0.000 0.000 0.257 170 M C 0.084 176.346 176.300 -0.063 0.000 1.099 170 M CA 0.552 55.816 55.300 -0.059 0.000 1.099 170 M CB -1.201 31.366 32.600 -0.054 0.000 1.427 170 M HN 0.537 nan 8.290 nan 0.000 0.489 171 E N 0.952 121.077 120.200 -0.126 0.000 2.210 171 E HA -0.167 4.183 4.350 -0.000 0.000 0.201 171 E C -2.092 174.477 176.600 -0.052 0.000 1.339 171 E CA -0.164 56.185 56.400 -0.085 0.000 0.699 171 E CB -1.421 28.280 29.700 0.001 0.000 1.126 171 E HN 0.398 nan 8.360 nan 0.000 0.355 172 P HA 0.080 nan 4.420 nan 0.000 0.276 172 P C 0.198 177.479 177.300 -0.031 0.000 1.261 172 P CA -0.253 62.817 63.100 -0.049 0.000 0.800 172 P CB 0.814 32.470 31.700 -0.073 0.000 1.066 173 D N -0.887 119.503 120.400 -0.017 0.000 2.213 173 D HA 0.047 4.687 4.640 -0.000 0.000 0.205 173 D C 0.347 176.644 176.300 -0.005 0.000 0.961 173 D CA 1.222 55.219 54.000 -0.005 0.000 0.853 173 D CB 0.293 41.095 40.800 0.004 0.000 0.967 173 D HN 0.084 nan 8.370 nan 0.000 0.496 174 V N 1.258 121.162 119.914 -0.017 0.000 2.760 174 V HA 0.324 4.444 4.120 -0.000 0.000 0.309 174 V C -0.436 175.625 176.094 -0.054 0.000 1.077 174 V CA -0.767 61.523 62.300 -0.015 0.000 0.910 174 V CB 2.742 34.560 31.823 -0.009 0.000 1.008 174 V HN -0.102 nan 8.190 nan 0.000 0.424 175 L N 5.219 126.419 121.223 -0.039 0.000 2.272 175 L HA 0.599 4.939 4.340 -0.000 0.000 0.289 175 L C -0.734 176.045 176.870 -0.151 0.000 1.032 175 L CA -0.290 54.459 54.840 -0.151 0.000 0.810 175 L CB 1.314 43.349 42.059 -0.040 0.000 1.205 175 L HN 0.413 nan 8.230 nan 0.000 0.422 176 L N 3.658 124.675 121.223 -0.345 0.000 2.317 176 L HA 0.564 4.904 4.340 -0.000 0.000 0.281 176 L C -1.041 175.544 176.870 -0.475 0.000 1.024 176 L CA -0.365 54.322 54.840 -0.255 0.000 0.810 176 L CB 1.290 43.203 42.059 -0.243 0.000 1.240 176 L HN 0.353 nan 8.230 nan 0.000 0.427 177 F N 0.829 120.655 119.950 -0.206 0.000 2.507 177 F HA 0.294 4.820 4.527 -0.000 0.000 0.328 177 F C -0.132 175.549 175.800 -0.197 0.000 1.136 177 F CA -0.853 57.014 58.000 -0.222 0.000 0.930 177 F CB 1.726 40.608 39.000 -0.196 0.000 1.166 177 F HN 0.330 nan 8.300 nan 0.000 0.436 178 D N 3.862 124.236 120.400 -0.045 0.000 2.473 178 D HA 0.185 4.825 4.640 -0.000 0.000 0.226 178 D C -0.194 176.108 176.300 0.002 0.000 1.089 178 D CA -0.097 53.888 54.000 -0.025 0.000 0.883 178 D CB 0.322 41.117 40.800 -0.008 0.000 1.029 178 D HN 0.697 nan 8.370 nan 0.000 0.517 179 E N 2.597 122.786 120.200 -0.019 0.000 2.210 179 E HA -0.181 4.169 4.350 -0.000 0.000 0.201 179 E C -1.619 175.002 176.600 0.035 0.000 1.339 179 E CA 0.044 56.433 56.400 -0.018 0.000 0.699 179 E CB -0.371 29.313 29.700 -0.027 0.000 1.126 179 E HN 0.522 nan 8.360 nan 0.000 0.355 180 P HA -0.200 nan 4.420 nan 0.000 0.222 180 P C 1.161 178.535 177.300 0.123 0.000 1.147 180 P CA 1.727 64.888 63.100 0.102 0.000 0.790 180 P CB 0.067 31.854 31.700 0.144 0.000 0.780 181 T N -4.090 110.519 114.554 0.092 0.000 3.069 181 T HA 0.086 4.436 4.350 -0.000 0.000 0.252 181 T C 1.755 176.606 174.700 0.251 0.000 1.053 181 T CA 0.523 62.713 62.100 0.150 0.000 0.964 181 T CB -0.836 68.091 68.868 0.098 0.000 1.005 181 T HN 0.129 nan 8.240 nan 0.000 0.532 182 S N 1.567 117.374 115.700 0.179 0.000 2.419 182 S HA 0.144 4.614 4.470 -0.000 0.000 0.233 182 S C 2.028 176.670 174.600 0.071 0.000 1.016 182 S CA 0.545 58.812 58.200 0.111 0.000 0.974 182 S CB -0.555 62.695 63.200 0.084 0.000 0.786 182 S HN 0.697 nan 8.310 nan 0.000 0.492 183 A N 0.506 123.427 122.820 0.168 0.000 2.387 183 A HA 0.571 4.890 4.320 -0.000 0.000 0.234 183 A C 0.607 178.362 177.584 0.285 0.000 1.253 183 A CA -0.513 51.629 52.037 0.175 0.000 0.894 183 A CB -0.127 18.946 19.000 0.120 0.000 0.963 183 A HN 0.486 nan 8.150 nan 0.000 0.508 184 L N 0.396 121.818 121.223 0.333 0.000 2.421 184 L HA 0.275 4.615 4.340 -0.000 0.000 0.263 184 L C -0.466 176.523 176.870 0.198 0.000 1.122 184 L CA -1.087 53.900 54.840 0.245 0.000 0.804 184 L CB 0.357 42.515 42.059 0.165 0.000 1.150 184 L HN 0.091 nan 8.230 nan 0.000 0.457 185 D N 2.775 123.233 120.400 0.097 0.000 2.488 185 D HA -0.005 4.635 4.640 -0.000 0.000 0.238 185 D C -1.286 174.946 176.300 -0.113 0.000 1.138 185 D CA -1.129 52.892 54.000 0.034 0.000 0.873 185 D CB 0.778 41.587 40.800 0.015 0.000 1.183 185 D HN 0.325 nan 8.370 nan 0.000 0.458 186 P HA -0.189 nan 4.420 nan 0.000 0.216 186 P C 0.725 177.897 177.300 -0.213 0.000 1.150 186 P CA 1.238 64.076 63.100 -0.437 0.000 0.843 186 P CB 0.415 31.934 31.700 -0.301 0.000 0.787 187 E N -0.270 119.863 120.200 -0.112 0.000 2.265 187 E HA -0.081 4.269 4.350 -0.000 0.000 0.196 187 E C 1.896 178.461 176.600 -0.059 0.000 0.996 187 E CA 0.809 57.168 56.400 -0.069 0.000 0.832 187 E CB -0.787 28.889 29.700 -0.040 0.000 0.756 187 E HN 0.344 nan 8.360 nan 0.000 0.491 188 L N -0.585 120.601 121.223 -0.062 0.000 2.607 188 L HA 0.086 4.426 4.340 -0.000 0.000 0.228 188 L C 1.666 178.514 176.870 -0.037 0.000 1.123 188 L CA -0.132 54.685 54.840 -0.038 0.000 0.890 188 L CB 0.208 42.254 42.059 -0.022 0.000 1.103 188 L HN 0.022 nan 8.230 nan 0.000 0.468 189 V N 0.821 120.694 119.914 -0.067 0.000 2.295 189 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 189 V C 2.682 178.762 176.094 -0.023 0.000 1.049 189 V CA 2.274 64.547 62.300 -0.045 0.000 1.024 189 V CB -1.100 30.672 31.823 -0.085 0.000 0.648 189 V HN 0.573 nan 8.190 nan 0.000 0.447 190 G N -0.504 108.280 108.800 -0.027 0.000 2.476 190 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 190 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 190 G C 1.445 176.344 174.900 -0.001 0.000 1.164 190 G CA 1.157 46.251 45.100 -0.010 0.000 0.768 190 G HN 0.583 nan 8.290 nan 0.000 0.560 191 E N -0.315 119.881 120.200 -0.007 0.000 2.085 191 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 191 E C 2.731 179.331 176.600 0.001 0.000 0.994 191 E CA 1.112 57.511 56.400 -0.001 0.000 0.801 191 E CB -0.133 29.564 29.700 -0.006 0.000 0.743 191 E HN 0.327 nan 8.360 nan 0.000 0.453 192 V N 1.256 121.166 119.914 -0.007 0.000 2.453 192 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 192 V C 2.223 178.290 176.094 -0.045 0.000 1.048 192 V CA 1.257 63.547 62.300 -0.016 0.000 1.049 192 V CB -0.381 31.436 31.823 -0.010 0.000 0.672 192 V HN 0.275 nan 8.190 nan 0.000 0.457 193 L N -0.489 120.713 121.223 -0.035 0.000 2.083 193 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 193 L C 2.768 179.691 176.870 0.088 0.000 1.083 193 L CA 1.607 56.441 54.840 -0.010 0.000 0.752 193 L CB -0.620 41.486 42.059 0.078 0.000 0.899 193 L HN 0.260 nan 8.230 nan 0.000 0.433 194 R N 0.010 120.547 120.500 0.061 0.000 2.092 194 R HA -0.076 4.264 4.340 -0.000 0.000 0.231 194 R C 2.280 178.613 176.300 0.056 0.000 1.119 194 R CA 1.110 57.251 56.100 0.068 0.000 0.970 194 R CB -0.272 30.053 30.300 0.042 0.000 0.864 194 R HN 0.342 nan 8.270 nan 0.000 0.440 195 I N 0.674 121.262 120.570 0.031 0.000 2.226 195 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 195 I C 2.316 178.450 176.117 0.028 0.000 1.100 195 I CA 1.469 62.788 61.300 0.033 0.000 1.374 195 I CB -0.142 37.876 38.000 0.030 0.000 1.057 195 I HN 0.170 nan 8.210 nan 0.000 0.413 196 M N -0.315 119.271 119.600 -0.022 0.000 2.175 196 M HA -0.246 4.234 4.480 -0.000 0.000 0.264 196 M C 2.383 178.760 176.300 0.128 0.000 1.063 196 M CA 1.652 56.906 55.300 -0.078 0.000 1.119 196 M CB -0.433 31.928 32.600 -0.397 0.000 1.377 196 M HN 0.255 nan 8.290 nan 0.000 0.415 197 Q N 0.585 120.507 119.800 0.202 0.000 2.119 197 Q HA -0.238 4.102 4.340 -0.000 0.000 0.201 197 Q C 2.116 178.153 176.000 0.061 0.000 0.972 197 Q CA 1.483 57.366 55.803 0.133 0.000 0.847 197 Q CB -0.088 28.716 28.738 0.110 0.000 0.903 197 Q HN 0.553 nan 8.270 nan 0.000 0.433 198 Q N 0.148 119.984 119.800 0.060 0.000 2.084 198 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 198 Q C 2.133 178.164 176.000 0.051 0.000 0.978 198 Q CA 1.275 57.106 55.803 0.046 0.000 0.844 198 Q CB -0.062 28.704 28.738 0.048 0.000 0.898 198 Q HN 0.503 nan 8.270 nan 0.000 0.426 199 L N 0.156 121.417 121.223 0.064 0.000 2.046 199 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 199 L C 2.619 179.526 176.870 0.060 0.000 1.077 199 L CA 1.074 55.959 54.840 0.074 0.000 0.747 199 L CB -0.678 41.439 42.059 0.098 0.000 0.896 199 L HN 0.255 nan 8.230 nan 0.000 0.432 200 A N 0.017 122.869 122.820 0.053 0.000 1.902 200 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 200 A C 2.137 179.724 177.584 0.006 0.000 1.181 200 A CA 1.621 53.675 52.037 0.028 0.000 0.623 200 A CB -0.431 18.570 19.000 0.002 0.000 0.818 200 A HN 0.459 nan 8.150 nan 0.000 0.443 201 E N -0.262 119.939 120.200 0.002 0.000 2.268 201 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 201 E C 1.331 177.935 176.600 0.007 0.000 0.995 201 E CA 0.990 57.386 56.400 -0.007 0.000 0.836 201 E CB -0.086 29.609 29.700 -0.008 0.000 0.763 201 E HN 0.728 nan 8.360 nan 0.000 0.491 202 E N -0.539 119.675 120.200 0.023 0.000 2.489 202 E HA 0.055 4.405 4.350 -0.000 0.000 0.193 202 E C 0.840 177.457 176.600 0.029 0.000 1.057 202 E CA 0.254 56.672 56.400 0.030 0.000 0.866 202 E CB 0.569 30.297 29.700 0.046 0.000 0.916 202 E HN 0.344 nan 8.360 nan 0.000 0.500 203 G N 1.720 110.534 108.800 0.023 0.000 2.157 203 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.239 203 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.239 203 G C 0.196 175.113 174.900 0.029 0.000 0.982 203 G CA -0.300 44.812 45.100 0.020 0.000 0.650 203 G HN -0.023 nan 8.290 nan 0.000 0.527 204 K N 1.117 121.542 120.400 0.042 0.000 2.380 204 K HA 0.411 4.730 4.320 -0.000 0.000 0.267 204 K C 0.511 177.143 176.600 0.053 0.000 0.990 204 K CA 0.294 56.612 56.287 0.052 0.000 0.946 204 K CB 0.388 32.934 32.500 0.076 0.000 0.937 204 K HN 0.183 nan 8.250 nan 0.000 0.491 205 T N 3.671 118.255 114.554 0.050 0.000 2.744 205 T HA 0.525 4.875 4.350 -0.000 0.000 0.291 205 T C 0.243 174.989 174.700 0.076 0.000 0.957 205 T CA -0.437 61.691 62.100 0.047 0.000 1.002 205 T CB 0.338 69.222 68.868 0.027 0.000 0.919 205 T HN 0.315 nan 8.240 nan 0.000 0.468 206 M N 2.634 122.293 119.600 0.098 0.000 2.501 206 M HA 0.592 5.072 4.480 -0.000 0.000 0.293 206 M C -1.279 175.098 176.300 0.129 0.000 1.192 206 M CA -1.070 54.327 55.300 0.162 0.000 0.886 206 M CB 2.747 35.472 32.600 0.208 0.000 1.710 206 M HN 0.186 nan 8.290 nan 0.000 0.457 207 V N 2.571 122.567 119.914 0.135 0.000 2.531 207 V HA 0.660 4.780 4.120 -0.000 0.000 0.301 207 V C -0.908 175.256 176.094 0.117 0.000 1.034 207 V CA -0.719 61.620 62.300 0.066 0.000 0.865 207 V CB 2.073 33.874 31.823 -0.037 0.000 0.995 207 V HN 0.664 nan 8.190 nan 0.000 0.424 208 V N 5.363 125.328 119.914 0.085 0.000 2.525 208 V HA 0.453 4.573 4.120 -0.000 0.000 0.299 208 V C -0.291 175.808 176.094 0.009 0.000 1.034 208 V CA -0.655 61.676 62.300 0.051 0.000 0.863 208 V CB 2.208 34.016 31.823 -0.024 0.000 0.999 208 V HN 0.601 nan 8.190 nan 0.000 0.423 209 V N 4.145 124.044 119.914 -0.026 0.000 2.432 209 V HA 0.718 4.838 4.120 -0.000 0.000 0.275 209 V C 0.259 176.312 176.094 -0.068 0.000 1.043 209 V CA 0.162 62.433 62.300 -0.047 0.000 0.925 209 V CB 1.548 33.330 31.823 -0.068 0.000 0.985 209 V HN 0.990 nan 8.190 nan 0.000 0.466 210 T N 2.204 116.730 114.554 -0.047 0.000 2.885 210 T HA 0.406 4.756 4.350 -0.000 0.000 0.322 210 T C 0.085 174.782 174.700 -0.006 0.000 1.387 210 T CA -0.428 61.638 62.100 -0.057 0.000 1.041 210 T CB 1.298 70.161 68.868 -0.008 0.000 1.287 210 T HN 0.767 nan 8.240 nan 0.000 0.491 211 H N 0.723 119.879 119.070 0.143 0.000 2.553 211 H HA 0.294 4.850 4.556 -0.000 0.000 0.265 211 H C 0.250 175.674 175.328 0.161 0.000 0.964 211 H CA -0.079 56.073 56.048 0.174 0.000 1.156 211 H CB 0.559 30.399 29.762 0.129 0.000 1.411 211 H HN 0.278 nan 8.280 nan 0.000 0.558 212 E N 1.494 121.838 120.200 0.240 0.000 1.941 212 E HA 0.019 4.369 4.350 -0.000 0.000 0.275 212 E C 0.593 177.305 176.600 0.187 0.000 1.113 212 E CA -0.153 56.358 56.400 0.186 0.000 0.878 212 E CB 0.771 30.559 29.700 0.146 0.000 1.070 212 E HN 0.409 nan 8.360 nan 0.000 0.399 213 M N 0.817 120.504 119.600 0.146 0.000 2.374 213 M HA -0.050 4.430 4.480 -0.000 0.000 0.264 213 M C 1.825 178.046 176.300 -0.132 0.000 1.067 213 M CA 0.709 56.045 55.300 0.060 0.000 1.103 213 M CB -1.045 31.597 32.600 0.070 0.000 1.402 213 M HN 0.447 nan 8.290 nan 0.000 0.444 214 G N -0.224 108.548 108.800 -0.048 0.000 2.421 214 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 214 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 214 G C 1.482 176.368 174.900 -0.022 0.000 1.171 214 G CA 0.452 45.503 45.100 -0.082 0.000 0.775 214 G HN 0.413 nan 8.290 nan 0.000 0.543 215 F N 2.311 122.236 119.950 -0.042 0.000 2.113 215 F HA 0.103 4.629 4.527 -0.000 0.000 0.297 215 F C 2.838 178.632 175.800 -0.011 0.000 1.103 215 F CA 1.453 59.446 58.000 -0.012 0.000 1.248 215 F CB -0.243 38.745 39.000 -0.020 0.000 0.999 215 F HN 0.228 nan 8.300 nan 0.000 0.475 216 A N 0.372 123.301 122.820 0.182 0.000 1.908 216 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 216 A C 2.348 179.925 177.584 -0.011 0.000 1.181 216 A CA 1.972 54.118 52.037 0.181 0.000 0.627 216 A CB -0.824 18.428 19.000 0.421 0.000 0.818 216 A HN 0.492 nan 8.150 nan 0.000 0.445 217 R N -2.203 118.076 120.500 -0.368 0.000 2.075 217 R HA -0.094 4.246 4.340 -0.000 0.000 0.226 217 R C 2.165 178.357 176.300 -0.180 0.000 1.114 217 R CA 1.460 57.305 56.100 -0.425 0.000 0.972 217 R CB -0.298 29.517 30.300 -0.809 0.000 0.869 217 R HN 0.693 nan 8.270 nan 0.000 0.437 218 H N -0.938 117.953 119.070 -0.298 0.000 2.482 218 H HA 0.087 4.643 4.556 -0.000 0.000 0.286 218 H C 1.310 176.465 175.328 -0.288 0.000 1.017 218 H CA 1.445 57.344 56.048 -0.248 0.000 1.322 218 H CB 0.548 30.183 29.762 -0.212 0.000 1.426 218 H HN 0.015 nan 8.280 nan 0.000 0.546 219 V N -0.889 118.741 119.914 -0.473 0.000 3.570 219 V HA 0.129 4.249 4.120 -0.000 0.000 0.257 219 V C 0.767 176.606 176.094 -0.425 0.000 1.272 219 V CA 0.357 62.302 62.300 -0.592 0.000 1.079 219 V CB 0.468 31.654 31.823 -1.062 0.000 0.829 219 V HN 0.162 nan 8.190 nan 0.000 0.454 220 S N 1.588 117.088 115.700 -0.334 0.000 2.579 220 S HA 0.130 4.600 4.470 -0.000 0.000 0.275 220 S C 1.391 175.956 174.600 -0.058 0.000 1.345 220 S CA 0.450 58.573 58.200 -0.128 0.000 1.031 220 S CB 1.281 64.477 63.200 -0.008 0.000 0.892 220 S HN 0.651 nan 8.310 nan 0.000 0.529 221 S N 0.107 115.810 115.700 0.005 0.000 2.503 221 S HA 0.127 4.597 4.470 -0.000 0.000 0.215 221 S C 0.311 174.988 174.600 0.128 0.000 1.003 221 S CA -0.124 58.097 58.200 0.036 0.000 0.910 221 S CB -0.099 63.116 63.200 0.025 0.000 0.790 221 S HN 0.856 nan 8.310 nan 0.000 0.514 222 H N -0.409 118.670 119.070 0.015 0.000 3.029 222 H HA 0.580 5.136 4.556 -0.000 0.000 0.358 222 H C -2.172 173.189 175.328 0.055 0.000 1.129 222 H CA -0.491 55.575 56.048 0.031 0.000 1.230 222 H CB 2.244 32.018 29.762 0.020 0.000 1.827 222 H HN 0.083 nan 8.280 nan 0.000 0.530 223 V N 6.423 126.106 119.914 -0.384 0.000 2.540 223 V HA 0.387 4.507 4.120 -0.000 0.000 0.302 223 V C 0.053 175.957 176.094 -0.317 0.000 1.035 223 V CA -0.619 61.561 62.300 -0.199 0.000 0.873 223 V CB 1.906 33.693 31.823 -0.060 0.000 0.992 223 V HN 0.529 nan 8.190 nan 0.000 0.428 224 I N 4.778 125.280 120.570 -0.114 0.000 2.389 224 I HA 0.393 4.563 4.170 -0.000 0.000 0.288 224 I C -1.035 175.104 176.117 0.037 0.000 0.999 224 I CA -0.467 60.812 61.300 -0.035 0.000 1.129 224 I CB 1.657 39.685 38.000 0.046 0.000 1.288 224 I HN 0.572 nan 8.210 nan 0.000 0.444 225 F N 8.527 128.399 119.950 -0.131 0.000 2.371 225 F HA 0.496 5.023 4.527 -0.000 0.000 0.363 225 F C -0.961 174.775 175.800 -0.106 0.000 1.122 225 F CA -0.909 56.985 58.000 -0.177 0.000 1.129 225 F CB 0.843 39.719 39.000 -0.206 0.000 1.173 225 F HN 0.254 nan 8.300 nan 0.000 0.489 226 L N 6.966 127.884 121.223 -0.509 0.000 2.292 226 L HA 0.392 4.732 4.340 -0.000 0.000 0.284 226 L C -1.386 175.021 176.870 -0.771 0.000 1.065 226 L CA -0.223 54.338 54.840 -0.465 0.000 0.806 226 L CB 0.712 42.670 42.059 -0.168 0.000 1.175 226 L HN 0.747 nan 8.230 nan 0.000 0.431 227 H N 3.267 121.927 119.070 -0.684 0.000 2.840 227 H HA 0.327 4.883 4.556 -0.000 0.000 0.340 227 H C -0.739 174.428 175.328 -0.268 0.000 1.004 227 H CA -0.385 55.337 56.048 -0.543 0.000 1.288 227 H CB 0.850 30.260 29.762 -0.587 0.000 1.607 227 H HN 0.706 nan 8.280 nan 0.000 0.522 228 Q N 3.922 123.372 119.800 -0.583 0.000 2.416 228 Q HA -0.249 4.091 4.340 -0.000 0.000 0.319 228 Q C 0.946 176.817 176.000 -0.215 0.000 1.318 228 Q CA 1.116 56.694 55.803 -0.374 0.000 0.915 228 Q CB -1.426 27.062 28.738 -0.416 0.000 1.184 228 Q HN 1.270 nan 8.270 nan 0.000 0.444 229 G N -0.842 107.836 108.800 -0.203 0.000 2.162 229 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 229 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 229 G C -0.008 174.757 174.900 -0.226 0.000 0.976 229 G CA 0.721 45.702 45.100 -0.198 0.000 0.655 229 G HN 0.334 nan 8.290 nan 0.000 0.533 230 K N -0.721 119.564 120.400 -0.192 0.000 2.482 230 K HA 0.644 4.964 4.320 -0.000 0.000 0.257 230 K C -0.191 176.318 176.600 -0.151 0.000 0.969 230 K CA -1.161 55.022 56.287 -0.173 0.000 0.842 230 K CB 1.976 34.408 32.500 -0.113 0.000 1.359 230 K HN 0.079 nan 8.250 nan 0.000 0.441 231 I N 2.503 123.009 120.570 -0.107 0.000 2.363 231 I HA -0.014 4.156 4.170 -0.000 0.000 0.292 231 I C 1.196 177.278 176.117 -0.059 0.000 1.075 231 I CA 0.292 61.551 61.300 -0.068 0.000 1.333 231 I CB 0.910 38.919 38.000 0.015 0.000 1.415 231 I HN 0.743 nan 8.210 nan 0.000 0.502 232 E N 5.421 125.559 120.200 -0.102 0.000 2.250 232 E HA 0.022 4.372 4.350 -0.000 0.000 0.192 232 E C 0.132 176.785 176.600 0.089 0.000 0.986 232 E CA 0.868 57.256 56.400 -0.020 0.000 0.849 232 E CB 0.472 30.123 29.700 -0.082 0.000 0.797 232 E HN 0.652 nan 8.360 nan 0.000 0.482 233 E N -0.663 119.622 120.200 0.141 0.000 2.378 233 E HA 0.240 4.590 4.350 -0.000 0.000 0.283 233 E C -1.658 174.982 176.600 0.067 0.000 0.979 233 E CA -0.606 55.861 56.400 0.113 0.000 0.795 233 E CB 0.992 30.765 29.700 0.121 0.000 1.221 233 E HN 0.190 nan 8.360 nan 0.000 0.428 234 E N 2.175 122.382 120.200 0.012 0.000 2.407 234 E HA 0.787 5.137 4.350 -0.000 0.000 0.279 234 E C -0.390 176.158 176.600 -0.086 0.000 1.012 234 E CA -0.771 55.581 56.400 -0.081 0.000 0.800 234 E CB 2.020 31.715 29.700 -0.008 0.000 1.276 234 E HN 0.734 nan 8.360 nan 0.000 0.452 235 G N 0.849 109.472 108.800 -0.294 0.000 2.350 235 G HA2 0.048 4.008 3.960 -0.000 0.000 0.276 235 G HA3 0.048 4.008 3.960 -0.000 0.000 0.276 235 G C -1.581 173.275 174.900 -0.073 0.000 1.313 235 G CA -0.412 44.654 45.100 -0.057 0.000 0.903 235 G HN 0.669 nan 8.290 nan 0.000 0.490 236 D N 1.095 121.526 120.400 0.053 0.000 2.443 236 D HA 0.181 4.821 4.640 -0.000 0.000 0.239 236 D C -0.627 175.700 176.300 0.044 0.000 1.136 236 D CA -0.811 53.225 54.000 0.060 0.000 0.879 236 D CB 1.868 42.703 40.800 0.060 0.000 1.195 236 D HN 0.034 nan 8.370 nan 0.000 0.443 237 P HA -0.173 nan 4.420 nan 0.000 0.216 237 P C 0.831 178.266 177.300 0.225 0.000 1.150 237 P CA 1.080 64.303 63.100 0.204 0.000 0.843 237 P CB 0.369 32.176 31.700 0.178 0.000 0.787 238 E N -0.272 119.998 120.200 0.117 0.000 2.150 238 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 238 E C 2.197 178.848 176.600 0.086 0.000 0.985 238 E CA 0.905 57.365 56.400 0.100 0.000 0.814 238 E CB -0.312 29.419 29.700 0.053 0.000 0.752 238 E HN 0.359 nan 8.360 nan 0.000 0.466 239 Q N 0.176 120.010 119.800 0.057 0.000 2.062 239 Q HA -0.029 4.311 4.340 -0.000 0.000 0.196 239 Q C 2.496 178.492 176.000 -0.007 0.000 0.967 239 Q CA 0.653 56.471 55.803 0.024 0.000 0.832 239 Q CB -0.448 28.298 28.738 0.013 0.000 0.899 239 Q HN 0.159 nan 8.270 nan 0.000 0.442 240 V N 0.504 120.391 119.914 -0.045 0.000 2.295 240 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 240 V C 2.019 177.962 176.094 -0.252 0.000 1.049 240 V CA 1.759 63.947 62.300 -0.188 0.000 1.024 240 V CB -0.592 31.049 31.823 -0.303 0.000 0.648 240 V HN 0.164 nan 8.190 nan 0.000 0.447 241 F N 0.623 120.562 119.950 -0.019 0.000 2.317 241 F HA 0.201 4.728 4.527 -0.000 0.000 0.293 241 F C 2.321 178.110 175.800 -0.019 0.000 1.085 241 F CA 1.190 59.181 58.000 -0.016 0.000 1.390 241 F CB -0.796 38.202 39.000 -0.003 0.000 1.077 241 F HN 0.182 nan 8.300 nan 0.000 0.517 242 G N -1.481 107.418 108.800 0.166 0.000 2.683 242 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.213 242 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.213 242 G C 0.588 175.514 174.900 0.043 0.000 1.142 242 G CA 0.129 45.283 45.100 0.090 0.000 0.793 242 G HN 0.370 nan 8.290 nan 0.000 0.534 243 N N 0.291 119.005 118.700 0.023 0.000 2.636 243 N HA 0.172 4.912 4.740 -0.000 0.000 0.287 243 N C -2.957 172.540 175.510 -0.022 0.000 1.817 243 N CA -1.009 52.042 53.050 0.002 0.000 0.842 243 N CB 1.614 40.105 38.487 0.007 0.000 1.353 243 N HN -0.013 nan 8.380 nan 0.000 0.500 244 P HA 0.012 nan 4.420 nan 0.000 0.267 244 P C 0.093 177.361 177.300 -0.054 0.000 1.205 244 P CA 0.209 63.262 63.100 -0.079 0.000 0.765 244 P CB 1.511 33.141 31.700 -0.117 0.000 0.828 245 Q N 1.233 121.005 119.800 -0.047 0.000 2.200 245 Q HA 0.012 4.352 4.340 -0.000 0.000 0.197 245 Q C 1.010 176.994 176.000 -0.026 0.000 0.953 245 Q CA 0.843 56.630 55.803 -0.027 0.000 0.851 245 Q CB -0.639 28.090 28.738 -0.014 0.000 0.938 245 Q HN 0.485 nan 8.270 nan 0.000 0.488 246 S N 2.175 117.858 115.700 -0.027 0.000 2.533 246 S HA 0.072 4.542 4.470 -0.000 0.000 0.282 246 S C -1.809 172.771 174.600 -0.033 0.000 1.304 246 S CA -1.228 56.962 58.200 -0.018 0.000 1.063 246 S CB 0.867 64.077 63.200 0.017 0.000 0.881 246 S HN -0.122 nan 8.310 nan 0.000 0.493 247 P HA -0.043 nan 4.420 nan 0.000 0.219 247 P C 1.148 178.439 177.300 -0.014 0.000 1.146 247 P CA 1.016 64.104 63.100 -0.019 0.000 0.808 247 P CB 0.144 31.839 31.700 -0.010 0.000 0.779 248 R N -1.045 119.446 120.500 -0.014 0.000 2.075 248 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 248 R C 2.151 178.473 176.300 0.037 0.000 1.126 248 R CA 0.980 57.096 56.100 0.026 0.000 0.963 248 R CB -1.249 28.976 30.300 -0.125 0.000 0.858 248 R HN 0.158 nan 8.270 nan 0.000 0.435 249 L N 1.398 122.533 121.223 -0.146 0.000 2.046 249 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 249 L C 1.926 178.625 176.870 -0.285 0.000 1.077 249 L CA 1.766 56.224 54.840 -0.637 0.000 0.747 249 L CB -0.382 41.335 42.059 -0.571 0.000 0.896 249 L HN 0.143 nan 8.230 nan 0.000 0.432 250 Q N -1.122 118.593 119.800 -0.142 0.000 2.084 250 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 250 Q C 2.211 178.181 176.000 -0.050 0.000 0.978 250 Q CA 1.633 57.385 55.803 -0.084 0.000 0.844 250 Q CB -0.252 28.455 28.738 -0.051 0.000 0.898 250 Q HN 0.552 nan 8.270 nan 0.000 0.426 251 Q N -0.108 119.687 119.800 -0.008 0.000 2.084 251 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 251 Q C 1.914 177.941 176.000 0.046 0.000 0.978 251 Q CA 1.112 56.932 55.803 0.029 0.000 0.844 251 Q CB -0.357 28.424 28.738 0.071 0.000 0.898 251 Q HN 0.367 nan 8.270 nan 0.000 0.426 252 F N 1.181 121.100 119.950 -0.052 0.000 2.134 252 F HA -0.166 4.361 4.527 0.000 0.000 0.299 252 F C 1.952 177.727 175.800 -0.042 0.000 1.097 252 F CA 1.092 59.083 58.000 -0.015 0.000 1.264 252 F CB -0.304 38.651 39.000 -0.075 0.000 1.001 252 F HN -0.029 nan 8.300 nan 0.000 0.479 253 L N 0.143 121.215 121.223 -0.252 0.000 2.083 253 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 253 L C 2.435 179.182 176.870 -0.205 0.000 1.083 253 L CA 1.545 56.232 54.840 -0.256 0.000 0.752 253 L CB -0.687 41.323 42.059 -0.082 0.000 0.899 253 L HN 0.113 nan 8.230 nan 0.000 0.433 254 K N -0.095 120.223 120.400 -0.137 0.000 2.031 254 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 254 K C 2.158 178.691 176.600 -0.113 0.000 1.049 254 K CA 1.255 57.486 56.287 -0.094 0.000 0.939 254 K CB -0.442 32.027 32.500 -0.052 0.000 0.717 254 K HN 0.342 nan 8.250 nan 0.000 0.438 255 G N 1.373 110.095 108.800 -0.130 0.000 2.422 255 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 255 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 255 G C 1.592 176.397 174.900 -0.159 0.000 1.140 255 G CA 1.012 46.049 45.100 -0.105 0.000 0.775 255 G HN 0.394 nan 8.290 nan 0.000 0.545 256 S N 0.737 116.250 115.700 -0.312 0.000 2.419 256 S HA -0.012 4.458 4.470 -0.000 0.000 0.233 256 S C 2.313 176.817 174.600 -0.161 0.000 1.016 256 S CA 0.880 58.893 58.200 -0.312 0.000 0.974 256 S CB -0.396 62.434 63.200 -0.617 0.000 0.786 256 S HN 0.311 nan 8.310 nan 0.000 0.492 257 L N 0.852 121.997 121.223 -0.130 0.000 2.081 257 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 257 L C 2.520 179.357 176.870 -0.055 0.000 1.080 257 L CA 1.669 56.465 54.840 -0.072 0.000 0.754 257 L CB -0.575 41.449 42.059 -0.058 0.000 0.893 257 L HN 0.367 nan 8.230 nan 0.000 0.433 258 K N -0.050 120.316 120.400 -0.058 0.000 2.426 258 K HA 0.056 4.376 4.320 -0.000 0.000 0.193 258 K C 0.280 176.856 176.600 -0.041 0.000 1.028 258 K CA 0.151 56.414 56.287 -0.040 0.000 1.047 258 K CB 0.161 32.641 32.500 -0.033 0.000 0.821 258 K HN 0.283 nan 8.250 nan 0.000 0.513 259 K N 1.541 121.906 120.400 -0.058 0.000 2.270 259 K HA 0.225 4.545 4.320 -0.000 0.000 0.276 259 K C -0.339 176.223 176.600 -0.063 0.000 1.023 259 K CA -0.096 56.153 56.287 -0.064 0.000 0.955 259 K CB 0.953 33.399 32.500 -0.090 0.000 0.975 259 K HN -0.028 nan 8.250 nan 0.000 0.471 260 L N 3.167 124.357 121.223 -0.055 0.000 2.287 260 L HA 0.152 4.492 4.340 -0.000 0.000 0.287 260 L C 0.557 177.383 176.870 -0.073 0.000 1.022 260 L CA -0.211 54.607 54.840 -0.037 0.000 0.814 260 L CB 1.426 43.479 42.059 -0.009 0.000 1.217 260 L HN 0.685 nan 8.230 nan 0.000 0.420 261 E N 1.109 121.263 120.200 -0.078 0.000 2.452 261 E HA 0.154 4.504 4.350 -0.000 0.000 0.197 261 E C -0.879 175.540 176.600 -0.301 0.000 1.022 261 E CA 0.328 56.614 56.400 -0.190 0.000 0.890 261 E CB 0.457 30.037 29.700 -0.201 0.000 0.918 261 E HN 0.552 nan 8.360 nan 0.000 0.496 262 H N 0.000 119.069 119.070 -0.001 0.000 2.539 262 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 262 H CA 0.000 56.057 56.048 0.015 0.000 1.023 262 H CB 0.000 29.776 29.762 0.023 0.000 1.292 262 H HN 0.000 nan 8.280 nan 0.000 0.496