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 1h1m_1_D DATA FIRST_RESID 4 DATA SEQUENCE SLIVEDAPDH VRPYVIRHYS HARAVTVDTQ LYRFYVTGPS SGYAFTLMGT DATA SEQUENCE NAPHSDALGV LPHIHQKHYE NFYCNKGSFQ LWAQSGNETQ QTRVLSSGDY DATA SEQUENCE GSVPRNVTHT FQIQDPDTEM TGVIVPGGFE DLFYYLGTNA TDTTHTPYIP DATA SEQUENCE SXXXXSSTTG PDSSTISTLQ SFDVYAELSF TPRTDTVNGT APANTVWHTG DATA SEQUENCE ANALASTAGD PYFIANGWGP KYLNSQYGYQ IVAPFVTATQ AQDTNYTLST DATA SEQUENCE ISMSTTPSTV TVPTWSFPGA CAFQVQEGRV VVQIGDYAAT ELGSGDVAFI DATA SEQUENCE PGGVEFKYYS EAYFSKVLFV SSGSDGLDQN LVNGGEEWSS VSFPADW 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.754 174.600 0.256 0.000 1.055 4 S CA 0.000 58.335 58.200 0.225 0.000 1.107 4 S CB 0.000 63.306 63.200 0.177 0.000 0.593 5 L N 1.952 123.312 121.223 0.227 0.000 2.127 5 L HA 0.282 4.621 4.340 -0.001 0.000 0.211 5 L C 0.568 177.442 176.870 0.007 0.000 1.089 5 L CA 1.868 56.677 54.840 -0.052 0.000 0.757 5 L CB -0.266 41.760 42.059 -0.055 0.000 0.899 5 L HN 0.604 nan 8.230 nan 0.000 0.434 6 I N -0.030 120.574 120.570 0.057 0.000 2.474 6 I HA 0.202 4.371 4.170 -0.001 0.000 0.287 6 I C -0.206 175.950 176.117 0.064 0.000 1.048 6 I CA -0.382 60.955 61.300 0.062 0.000 1.383 6 I CB 0.890 38.922 38.000 0.054 0.000 1.412 6 I HN -0.131 nan 8.210 nan 0.000 0.531 7 V N 2.865 122.820 119.914 0.068 0.000 3.040 7 V HA 0.529 4.648 4.120 -0.001 0.000 0.312 7 V C 0.057 176.190 176.094 0.065 0.000 1.115 7 V CA -0.634 61.684 62.300 0.030 0.000 0.998 7 V CB 2.218 33.990 31.823 -0.084 0.000 1.042 7 V HN 0.621 nan 8.190 nan 0.000 0.433 8 E N 0.495 120.735 120.200 0.067 0.000 2.364 8 E HA 0.281 4.631 4.350 -0.001 0.000 0.196 8 E C -0.244 176.444 176.600 0.147 0.000 0.990 8 E CA 0.569 57.047 56.400 0.130 0.000 0.886 8 E CB 0.410 30.191 29.700 0.135 0.000 0.866 8 E HN 0.878 nan 8.360 nan 0.000 0.493 9 D N -0.254 120.188 120.400 0.069 0.000 2.732 9 D HA 0.409 5.049 4.640 -0.001 0.000 0.229 9 D C -0.662 175.580 176.300 -0.097 0.000 1.152 9 D CA -0.536 53.495 54.000 0.053 0.000 0.854 9 D CB 2.387 43.231 40.800 0.075 0.000 1.590 9 D HN -0.080 nan 8.370 nan 0.000 0.468 10 A N 2.230 124.976 122.820 -0.123 0.000 2.511 10 A HA 0.379 4.699 4.320 -0.001 0.000 0.242 10 A C -2.191 175.147 177.584 -0.410 0.000 1.069 10 A CA -0.475 51.324 52.037 -0.398 0.000 0.763 10 A CB -0.361 18.520 19.000 -0.198 0.000 1.001 10 A HN 0.250 nan 8.150 nan 0.000 0.498 11 P HA 0.115 nan 4.420 nan 0.000 0.271 11 P C -0.141 176.988 177.300 -0.285 0.000 1.233 11 P CA 0.006 62.854 63.100 -0.420 0.000 0.789 11 P CB 0.475 31.815 31.700 -0.600 0.000 0.951 12 D N -1.064 119.273 120.400 -0.104 0.000 2.328 12 D HA -0.034 4.605 4.640 -0.001 0.000 0.226 12 D C 0.395 176.732 176.300 0.061 0.000 1.066 12 D CA 0.555 54.547 54.000 -0.014 0.000 0.861 12 D CB -0.487 40.342 40.800 0.049 0.000 0.912 12 D HN 0.494 nan 8.370 nan 0.000 0.521 13 H N -2.541 116.471 119.070 -0.098 0.000 2.990 13 H HA 0.462 5.017 4.556 -0.001 0.000 0.343 13 H C -1.103 174.189 175.328 -0.061 0.000 1.270 13 H CA -1.197 54.816 56.048 -0.058 0.000 1.118 13 H CB 0.572 30.329 29.762 -0.009 0.000 1.861 13 H HN -0.233 nan 8.280 nan 0.000 0.544 14 V N 2.646 122.557 119.914 -0.004 0.000 2.479 14 V HA 0.258 4.377 4.120 -0.001 0.000 0.281 14 V C 0.476 176.612 176.094 0.071 0.000 1.031 14 V CA 0.285 62.590 62.300 0.009 0.000 1.038 14 V CB -0.266 31.628 31.823 0.119 0.000 0.981 14 V HN 0.852 nan 8.190 nan 0.000 0.478 15 R N 4.329 124.890 120.500 0.102 0.000 2.716 15 R HA 0.601 4.940 4.340 -0.001 0.000 0.271 15 R C -3.316 173.155 176.300 0.286 0.000 1.028 15 R CA -2.138 54.071 56.100 0.181 0.000 0.883 15 R CB 1.073 31.420 30.300 0.077 0.000 1.250 15 R HN 0.272 nan 8.270 nan 0.000 0.465 16 P HA 0.076 nan 4.420 nan 0.000 0.268 16 P C -1.579 175.659 177.300 -0.103 0.000 1.204 16 P CA 0.198 63.270 63.100 -0.047 0.000 0.768 16 P CB 0.092 31.686 31.700 -0.177 0.000 0.842 17 Y N 0.163 120.370 120.300 -0.155 0.000 2.677 17 Y HA 0.723 5.272 4.550 -0.001 0.000 0.334 17 Y C -1.993 173.822 175.900 -0.142 0.000 1.196 17 Y CA -1.403 56.583 58.100 -0.189 0.000 1.059 17 Y CB 0.618 39.001 38.460 -0.129 0.000 1.315 17 Y HN 0.082 nan 8.280 nan 0.000 0.455 18 V N 3.516 123.459 119.914 0.049 0.000 2.656 18 V HA 0.566 4.685 4.120 -0.001 0.000 0.307 18 V C -0.982 175.192 176.094 0.134 0.000 1.051 18 V CA -0.796 61.485 62.300 -0.032 0.000 0.893 18 V CB 1.949 33.723 31.823 -0.082 0.000 0.999 18 V HN 0.831 nan 8.190 nan 0.000 0.426 19 I N 4.462 125.090 120.570 0.096 0.000 2.499 19 I HA 0.577 4.746 4.170 -0.001 0.000 0.288 19 I C -0.142 175.983 176.117 0.013 0.000 1.048 19 I CA -0.657 60.726 61.300 0.137 0.000 1.062 19 I CB 1.287 39.466 38.000 0.299 0.000 1.238 19 I HN 0.538 nan 8.210 nan 0.000 0.426 20 R N 5.231 125.757 120.500 0.044 0.000 2.641 20 R HA 0.161 4.500 4.340 -0.001 0.000 0.269 20 R C -0.082 176.239 176.300 0.035 0.000 1.074 20 R CA -0.296 55.813 56.100 0.015 0.000 1.133 20 R CB 0.236 30.564 30.300 0.046 0.000 1.029 20 R HN 0.698 nan 8.270 nan 0.000 0.488 21 H N 1.890 120.849 119.070 -0.184 0.000 3.034 21 H HA -0.134 4.422 4.556 -0.001 0.000 0.324 21 H C -0.020 175.251 175.328 -0.095 0.000 1.015 21 H CA 0.462 56.307 56.048 -0.338 0.000 1.429 21 H CB 0.213 29.715 29.762 -0.434 0.000 1.429 21 H HN 0.501 nan 8.280 nan 0.000 0.585 22 Y N 0.464 120.873 120.300 0.181 0.000 4.668 22 Y HA -0.309 4.240 4.550 -0.001 0.000 0.234 22 Y C 0.875 176.934 175.900 0.266 0.000 1.056 22 Y CA 0.562 58.730 58.100 0.112 0.000 2.025 22 Y CB -2.344 36.089 38.460 -0.045 0.000 1.613 22 Y HN 0.404 nan 8.280 nan 0.000 0.653 23 S N -0.028 115.925 115.700 0.420 0.000 2.589 23 S HA -0.025 4.445 4.470 -0.001 0.000 0.265 23 S C 1.559 176.367 174.600 0.346 0.000 1.342 23 S CA -0.002 58.448 58.200 0.417 0.000 1.005 23 S CB 0.536 63.925 63.200 0.315 0.000 0.909 23 S HN 0.620 nan 8.310 nan 0.000 0.555 24 H N 1.794 121.002 119.070 0.229 0.000 2.319 24 H HA -0.161 4.394 4.556 -0.001 0.000 0.297 24 H C 1.292 176.653 175.328 0.054 0.000 1.097 24 H CA 1.550 57.643 56.048 0.074 0.000 1.285 24 H CB -0.518 29.266 29.762 0.036 0.000 1.368 24 H HN 0.869 nan 8.280 nan 0.000 0.495 25 A N 0.920 123.761 122.820 0.034 0.000 2.640 25 A HA -0.270 4.049 4.320 -0.001 0.000 0.300 25 A C 0.772 178.340 177.584 -0.026 0.000 1.499 25 A CA 1.369 53.394 52.037 -0.020 0.000 0.759 25 A CB -2.226 16.654 19.000 -0.200 0.000 1.048 25 A HN 0.815 nan 8.150 nan 0.000 0.450 26 R N -3.590 116.905 120.500 -0.010 0.000 3.322 26 R HA -0.209 4.130 4.340 -0.001 0.000 0.253 26 R C 0.594 176.905 176.300 0.019 0.000 0.987 26 R CA 0.691 56.830 56.100 0.065 0.000 0.666 26 R CB -2.309 28.134 30.300 0.238 0.000 1.072 26 R HN 2.089 nan 8.270 nan 0.000 0.447 27 A N 0.573 123.084 122.820 -0.516 0.000 2.540 27 A HA 0.371 4.690 4.320 -0.001 0.000 0.239 27 A C 0.821 178.430 177.584 0.042 0.000 1.061 27 A CA 0.317 52.211 52.037 -0.238 0.000 0.758 27 A CB 0.417 19.209 19.000 -0.346 0.000 0.991 27 A HN 0.446 nan 8.150 nan 0.000 0.502 28 V N -0.081 119.930 119.914 0.162 0.000 3.102 28 V HA 0.929 5.048 4.120 -0.001 0.000 0.312 28 V C -0.072 176.131 176.094 0.182 0.000 1.135 28 V CA -0.161 62.255 62.300 0.193 0.000 1.022 28 V CB 1.623 33.609 31.823 0.272 0.000 1.056 28 V HN 1.244 nan 8.190 nan 0.000 0.436 29 T N -0.541 114.105 114.554 0.153 0.000 2.888 29 T HA 0.794 5.143 4.350 -0.001 0.000 0.284 29 T C -0.650 174.148 174.700 0.163 0.000 1.017 29 T CA -0.721 61.478 62.100 0.166 0.000 1.022 29 T CB 1.579 70.513 68.868 0.109 0.000 1.013 29 T HN 0.953 nan 8.240 nan 0.000 0.465 30 V N 3.845 123.892 119.914 0.221 0.000 2.349 30 V HA 0.325 4.444 4.120 -0.001 0.000 0.284 30 V C 0.217 176.390 176.094 0.133 0.000 1.014 30 V CA -0.405 61.993 62.300 0.163 0.000 0.826 30 V CB 0.262 32.210 31.823 0.209 0.000 1.009 30 V HN 1.127 nan 8.190 nan 0.000 0.431 31 D N 3.258 123.703 120.400 0.075 0.000 3.899 31 D HA -0.303 4.337 4.640 -0.001 0.000 0.146 31 D C 1.705 178.037 176.300 0.053 0.000 0.820 31 D CA 2.499 56.530 54.000 0.052 0.000 1.056 31 D CB -0.722 40.102 40.800 0.041 0.000 0.474 31 D HN 0.774 nan 8.370 nan 0.000 0.457 32 T N -1.552 113.020 114.554 0.030 0.000 3.100 32 T HA 0.077 4.426 4.350 -0.001 0.000 0.253 32 T C 0.896 175.563 174.700 -0.055 0.000 1.118 32 T CA 0.491 62.584 62.100 -0.012 0.000 1.058 32 T CB 0.045 68.876 68.868 -0.061 0.000 0.953 32 T HN 0.298 nan 8.240 nan 0.000 0.515 33 Q N 0.938 120.746 119.800 0.014 0.000 2.267 33 Q HA 0.586 4.926 4.340 -0.001 0.000 0.255 33 Q C -1.037 174.977 176.000 0.024 0.000 0.923 33 Q CA -0.408 55.378 55.803 -0.029 0.000 0.925 33 Q CB 1.858 30.643 28.738 0.079 0.000 1.195 33 Q HN 0.377 nan 8.270 nan 0.000 0.417 34 L N 3.515 124.689 121.223 -0.082 0.000 2.305 34 L HA 0.426 4.765 4.340 -0.001 0.000 0.284 34 L C -1.545 175.181 176.870 -0.241 0.000 1.013 34 L CA -0.733 54.090 54.840 -0.029 0.000 0.819 34 L CB 0.564 42.643 42.059 0.034 0.000 1.227 34 L HN 0.612 nan 8.230 nan 0.000 0.417 35 Y N 4.321 124.467 120.300 -0.256 0.000 2.342 35 Y HA 0.561 5.110 4.550 -0.001 0.000 0.334 35 Y C 0.022 175.430 175.900 -0.819 0.000 1.067 35 Y CA -0.550 57.206 58.100 -0.574 0.000 1.128 35 Y CB 1.430 39.503 38.460 -0.645 0.000 1.200 35 Y HN 0.441 nan 8.280 nan 0.000 0.464 36 R N 2.614 122.554 120.500 -0.934 0.000 2.621 36 R HA 0.499 4.838 4.340 -0.001 0.000 0.292 36 R C -1.846 173.670 176.300 -1.307 0.000 0.969 36 R CA -0.874 54.624 56.100 -1.004 0.000 0.887 36 R CB 1.485 31.295 30.300 -0.818 0.000 1.180 36 R HN 0.489 nan 8.270 nan 0.000 0.450 37 F N 3.084 122.813 119.950 -0.368 0.000 2.310 37 F HA 0.291 4.817 4.527 -0.001 0.000 0.365 37 F C 0.364 176.072 175.800 -0.153 0.000 1.080 37 F CA -0.690 57.189 58.000 -0.201 0.000 1.187 37 F CB 0.301 39.281 39.000 -0.034 0.000 1.465 37 F HN 0.564 nan 8.300 nan 0.000 0.496 38 Y N 0.521 120.889 120.300 0.113 0.000 2.200 38 Y HA 0.003 4.552 4.550 -0.001 0.000 0.290 38 Y C 1.046 177.054 175.900 0.180 0.000 1.137 38 Y CA 0.369 58.542 58.100 0.123 0.000 1.163 38 Y CB -0.289 38.211 38.460 0.066 0.000 0.988 38 Y HN 0.069 nan 8.280 nan 0.000 0.518 39 V N 0.863 120.960 119.914 0.305 0.000 2.540 39 V HA 0.441 4.560 4.120 -0.001 0.000 0.302 39 V C 0.050 176.206 176.094 0.103 0.000 1.035 39 V CA -0.725 61.689 62.300 0.190 0.000 0.873 39 V CB 1.536 33.503 31.823 0.241 0.000 0.992 39 V HN 0.247 nan 8.190 nan 0.000 0.428 40 T N 1.024 115.551 114.554 -0.045 0.000 2.905 40 T HA 0.588 4.937 4.350 -0.001 0.000 0.283 40 T C 1.330 175.878 174.700 -0.253 0.000 1.031 40 T CA 0.095 62.150 62.100 -0.074 0.000 1.002 40 T CB 1.662 70.498 68.868 -0.053 0.000 1.200 40 T HN 0.696 nan 8.240 nan 0.000 0.560 41 G N 0.751 109.397 108.800 -0.257 0.000 2.459 41 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.217 41 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.217 41 G C -0.912 173.277 174.900 -1.184 0.000 1.183 41 G CA 0.792 45.514 45.100 -0.629 0.000 0.776 41 G HN 0.635 nan 8.290 nan 0.000 0.552 42 P HA -0.125 nan 4.420 nan 0.000 0.216 42 P C 2.310 179.354 177.300 -0.428 0.000 1.150 42 P CA 2.229 65.042 63.100 -0.478 0.000 0.843 42 P CB -0.129 31.475 31.700 -0.161 0.000 0.787 43 S N -1.645 113.787 115.700 -0.446 0.000 2.470 43 S HA -0.017 4.452 4.470 -0.001 0.000 0.225 43 S C 1.736 175.904 174.600 -0.720 0.000 1.006 43 S CA 0.979 58.880 58.200 -0.498 0.000 0.934 43 S CB -1.005 61.922 63.200 -0.454 0.000 0.778 43 S HN 0.200 nan 8.310 nan 0.000 0.517 44 S N -0.190 115.101 115.700 -0.682 0.000 2.578 44 S HA 0.485 4.954 4.470 -0.001 0.000 0.231 44 S C 1.327 175.727 174.600 -0.333 0.000 0.994 44 S CA 0.352 58.177 58.200 -0.626 0.000 0.956 44 S CB -0.339 62.375 63.200 -0.810 0.000 0.870 44 S HN 1.436 nan 8.310 nan 0.000 0.494 45 G N 1.123 109.718 108.800 -0.341 0.000 2.305 45 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.287 45 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.287 45 G C 0.263 175.124 174.900 -0.064 0.000 1.036 45 G CA 0.189 45.203 45.100 -0.142 0.000 0.887 45 G HN 0.897 nan 8.290 nan 0.000 0.505 46 Y N -4.604 115.633 120.300 -0.105 0.000 4.729 46 Y HA -0.298 4.251 4.550 -0.001 0.000 0.239 46 Y C 2.244 178.092 175.900 -0.086 0.000 1.043 46 Y CA 1.291 59.348 58.100 -0.071 0.000 2.045 46 Y CB -1.866 36.583 38.460 -0.019 0.000 1.599 46 Y HN 1.051 nan 8.280 nan 0.000 0.655 47 A N 0.047 122.765 122.820 -0.171 0.000 1.873 47 A HA 0.305 4.624 4.320 -0.001 0.000 0.215 47 A C 0.528 178.070 177.584 -0.070 0.000 1.186 47 A CA 2.129 54.072 52.037 -0.157 0.000 0.616 47 A CB -0.199 18.603 19.000 -0.330 0.000 0.823 47 A HN 0.778 nan 8.150 nan 0.000 0.442 48 F N -5.019 114.930 119.950 -0.003 0.000 2.807 48 F HA 0.616 5.143 4.527 -0.001 0.000 0.316 48 F C -0.887 174.904 175.800 -0.014 0.000 1.162 48 F CA -1.052 56.925 58.000 -0.038 0.000 0.910 48 F CB 0.614 39.547 39.000 -0.112 0.000 1.314 48 F HN -0.251 nan 8.300 nan 0.000 0.454 49 T N 2.329 117.062 114.554 0.298 0.000 2.856 49 T HA 0.701 5.050 4.350 -0.001 0.000 0.283 49 T C -1.527 173.324 174.700 0.252 0.000 1.008 49 T CA -0.539 61.701 62.100 0.234 0.000 0.997 49 T CB 1.700 70.690 68.868 0.203 0.000 0.992 49 T HN 0.828 nan 8.240 nan 0.000 0.454 50 L N 5.107 126.477 121.223 0.245 0.000 2.404 50 L HA 0.711 5.050 4.340 -0.001 0.000 0.272 50 L C -0.815 176.170 176.870 0.191 0.000 0.980 50 L CA -0.708 54.241 54.840 0.183 0.000 0.836 50 L CB 0.926 43.089 42.059 0.174 0.000 1.238 50 L HN 0.755 nan 8.230 nan 0.000 0.408 51 M N 3.326 122.989 119.600 0.104 0.000 2.591 51 M HA 0.851 5.331 4.480 -0.001 0.000 0.306 51 M C -0.625 175.624 176.300 -0.084 0.000 1.190 51 M CA -0.602 54.663 55.300 -0.058 0.000 0.889 51 M CB 2.095 34.649 32.600 -0.077 0.000 1.728 51 M HN 0.498 nan 8.290 nan 0.000 0.458 52 G N 0.800 109.450 108.800 -0.250 0.000 2.416 52 G HA2 0.650 4.609 3.960 -0.001 0.000 0.324 52 G HA3 0.650 4.609 3.960 -0.001 0.000 0.324 52 G C -1.327 173.357 174.900 -0.359 0.000 1.194 52 G CA -0.503 44.526 45.100 -0.118 0.000 0.922 52 G HN 0.722 nan 8.290 nan 0.000 0.467 53 T N 2.173 116.505 114.554 -0.370 0.000 2.815 53 T HA 0.376 4.725 4.350 -0.001 0.000 0.289 53 T C -0.257 174.259 174.700 -0.306 0.000 1.000 53 T CA -0.504 61.230 62.100 -0.609 0.000 0.958 53 T CB 0.953 69.281 68.868 -0.901 0.000 0.944 53 T HN 0.485 nan 8.240 nan 0.000 0.442 54 N N 1.612 120.199 118.700 -0.188 0.000 2.405 54 N HA 0.804 5.543 4.740 -0.001 0.000 0.299 54 N C -0.852 174.603 175.510 -0.092 0.000 1.075 54 N CA -0.510 52.556 53.050 0.027 0.000 0.884 54 N CB 1.629 40.264 38.487 0.247 0.000 1.194 54 N HN 0.843 nan 8.380 nan 0.000 0.491 55 A N 1.664 124.363 122.820 -0.201 0.000 2.594 55 A HA 0.599 4.919 4.320 -0.001 0.000 0.296 55 A C -2.996 174.230 177.584 -0.597 0.000 1.056 55 A CA -1.028 50.673 52.037 -0.559 0.000 0.693 55 A CB 1.393 20.242 19.000 -0.252 0.000 1.278 55 A HN 0.454 nan 8.150 nan 0.000 0.408 56 P HA 0.308 nan 4.420 nan 0.000 0.281 56 P C -0.444 176.835 177.300 -0.036 0.000 1.281 56 P CA -0.213 62.738 63.100 -0.247 0.000 0.811 56 P CB 0.465 32.056 31.700 -0.181 0.000 1.154 57 H N -0.076 119.003 119.070 0.014 0.000 3.038 57 H HA 0.221 4.776 4.556 -0.001 0.000 0.338 57 H C -0.404 174.946 175.328 0.037 0.000 1.041 57 H CA 0.972 57.049 56.048 0.047 0.000 1.394 57 H CB 0.132 29.930 29.762 0.059 0.000 1.357 57 H HN 0.272 nan 8.280 nan 0.000 0.600 58 S N 2.704 117.985 115.700 -0.697 0.000 2.547 58 S HA 0.176 4.645 4.470 -0.001 0.000 0.281 58 S C 0.036 174.298 174.600 -0.563 0.000 1.118 58 S CA -0.885 57.042 58.200 -0.454 0.000 0.947 58 S CB 1.210 64.310 63.200 -0.167 0.000 1.053 58 S HN 0.796 nan 8.310 nan 0.000 0.482 59 D N 2.301 122.565 120.400 -0.226 0.000 2.363 59 D HA 0.246 4.885 4.640 -0.001 0.000 0.220 59 D C 0.640 176.924 176.300 -0.027 0.000 0.994 59 D CA 0.652 54.628 54.000 -0.039 0.000 0.890 59 D CB 0.255 41.096 40.800 0.068 0.000 0.906 59 D HN 0.583 nan 8.370 nan 0.000 0.530 60 A N -0.002 122.786 122.820 -0.053 0.000 2.354 60 A HA 0.558 4.877 4.320 -0.001 0.000 0.321 60 A C -0.036 177.521 177.584 -0.046 0.000 1.125 60 A CA -0.644 51.368 52.037 -0.042 0.000 0.799 60 A CB 0.955 19.929 19.000 -0.042 0.000 1.293 60 A HN 0.071 nan 8.150 nan 0.000 0.452 61 L N 0.972 122.149 121.223 -0.076 0.000 2.554 61 L HA 0.039 4.378 4.340 -0.001 0.000 0.293 61 L C 1.698 178.478 176.870 -0.150 0.000 1.252 61 L CA 0.544 55.312 54.840 -0.119 0.000 0.862 61 L CB 0.338 42.279 42.059 -0.198 0.000 1.113 61 L HN 0.975 nan 8.230 nan 0.000 0.510 62 G N 2.115 110.750 108.800 -0.275 0.000 2.712 62 G HA2 0.225 4.184 3.960 -0.001 0.000 0.212 62 G HA3 0.225 4.184 3.960 -0.001 0.000 0.212 62 G C 0.057 174.689 174.900 -0.447 0.000 1.142 62 G CA 0.403 45.305 45.100 -0.329 0.000 0.789 62 G HN 0.385 nan 8.290 nan 0.000 0.535 63 V N -0.385 119.241 119.914 -0.480 0.000 3.108 63 V HA 0.413 4.532 4.120 -0.001 0.000 0.287 63 V C -1.083 174.909 176.094 -0.169 0.000 1.436 63 V CA -1.139 61.011 62.300 -0.252 0.000 1.001 63 V CB 1.839 33.565 31.823 -0.162 0.000 1.141 63 V HN 0.074 nan 8.190 nan 0.000 0.443 64 L N 5.487 126.655 121.223 -0.091 0.000 2.467 64 L HA 0.375 4.714 4.340 -0.001 0.000 0.270 64 L C -2.080 174.781 176.870 -0.014 0.000 1.205 64 L CA -1.398 53.403 54.840 -0.066 0.000 0.828 64 L CB 0.748 42.775 42.059 -0.052 0.000 1.101 64 L HN 0.512 nan 8.230 nan 0.000 0.479 65 P HA 0.028 nan 4.420 nan 0.000 0.265 65 P C -1.099 176.118 177.300 -0.139 0.000 1.193 65 P CA 0.480 63.473 63.100 -0.178 0.000 0.765 65 P CB 0.371 32.008 31.700 -0.106 0.000 0.823 66 H N 1.562 120.374 119.070 -0.431 0.000 2.928 66 H HA 0.638 5.193 4.556 -0.001 0.000 0.285 66 H C -1.480 173.566 175.328 -0.470 0.000 1.438 66 H CA -0.874 54.958 56.048 -0.360 0.000 1.176 66 H CB 0.910 30.499 29.762 -0.288 0.000 1.864 66 H HN 0.232 nan 8.280 nan 0.000 0.567 67 I N 0.769 121.207 120.570 -0.221 0.000 2.894 67 I HA 0.247 4.416 4.170 -0.001 0.000 0.302 67 I C -0.959 175.096 176.117 -0.102 0.000 1.188 67 I CA -0.767 60.420 61.300 -0.187 0.000 1.014 67 I CB 2.694 40.662 38.000 -0.053 0.000 1.242 67 I HN 0.562 nan 8.210 nan 0.000 0.430 68 H N 4.553 123.817 119.070 0.323 0.000 2.524 68 H HA 0.346 4.901 4.556 -0.001 0.000 0.353 68 H C -0.573 174.877 175.328 0.203 0.000 1.136 68 H CA -0.507 55.748 56.048 0.344 0.000 1.193 68 H CB 2.333 32.265 29.762 0.283 0.000 1.558 68 H HN 0.554 nan 8.280 nan 0.000 0.515 69 Q N 0.717 120.715 119.800 0.330 0.000 2.391 69 Q HA 0.079 4.418 4.340 -0.001 0.000 0.211 69 Q C 0.647 176.721 176.000 0.123 0.000 0.908 69 Q CA 0.607 56.477 55.803 0.112 0.000 0.920 69 Q CB 0.625 29.335 28.738 -0.045 0.000 1.056 69 Q HN 0.463 nan 8.270 nan 0.000 0.523 70 K N -0.945 119.566 120.400 0.185 0.000 2.402 70 K HA 0.157 4.476 4.320 -0.001 0.000 0.203 70 K C -0.612 175.854 176.600 -0.222 0.000 1.077 70 K CA 0.046 56.322 56.287 -0.019 0.000 1.051 70 K CB 0.900 33.350 32.500 -0.083 0.000 0.907 70 K HN 0.060 nan 8.250 nan 0.000 0.554 71 H N -0.879 118.260 119.070 0.115 0.000 2.538 71 H HA 0.216 4.771 4.556 -0.001 0.000 0.353 71 H C -1.608 173.763 175.328 0.073 0.000 1.109 71 H CA -0.757 55.308 56.048 0.028 0.000 1.192 71 H CB 1.098 30.726 29.762 -0.223 0.000 1.555 71 H HN -0.084 nan 8.280 nan 0.000 0.518 72 Y N 2.309 122.653 120.300 0.072 0.000 2.367 72 Y HA 0.246 4.795 4.550 -0.001 0.000 0.342 72 Y C -0.171 175.734 175.900 0.008 0.000 0.979 72 Y CA -0.698 57.450 58.100 0.081 0.000 1.161 72 Y CB 0.520 39.081 38.460 0.168 0.000 1.155 72 Y HN 0.629 nan 8.280 nan 0.000 0.503 73 E N 4.973 125.312 120.200 0.231 0.000 2.204 73 E HA 0.334 4.683 4.350 -0.001 0.000 0.276 73 E C -0.941 175.777 176.600 0.197 0.000 0.974 73 E CA -0.844 55.610 56.400 0.090 0.000 0.815 73 E CB 1.096 30.778 29.700 -0.030 0.000 1.119 73 E HN 0.596 nan 8.360 nan 0.000 0.393 74 N N 2.442 121.171 118.700 0.048 0.000 2.352 74 N HA 0.319 5.058 4.740 -0.001 0.000 0.291 74 N C -1.440 174.068 175.510 -0.004 0.000 1.040 74 N CA -0.400 52.756 53.050 0.178 0.000 0.864 74 N CB 1.242 39.934 38.487 0.342 0.000 1.440 74 N HN 0.241 nan 8.380 nan 0.000 0.483 75 F N 1.922 121.899 119.950 0.045 0.000 2.444 75 F HA 0.360 4.886 4.527 -0.001 0.000 0.342 75 F C -0.274 175.715 175.800 0.315 0.000 1.121 75 F CA -0.726 57.372 58.000 0.164 0.000 0.997 75 F CB 1.122 40.241 39.000 0.199 0.000 1.130 75 F HN 0.369 nan 8.300 nan 0.000 0.454 76 Y N 3.329 123.871 120.300 0.403 0.000 2.373 76 Y HA 0.449 4.998 4.550 -0.001 0.000 0.336 76 Y C -0.866 175.290 175.900 0.426 0.000 0.979 76 Y CA -1.464 56.864 58.100 0.381 0.000 1.080 76 Y CB 1.311 39.963 38.460 0.320 0.000 1.190 76 Y HN 0.721 nan 8.280 nan 0.000 0.446 77 C N 7.271 126.538 119.300 -0.054 0.000 2.349 77 C HA 0.277 4.736 4.460 -0.001 0.000 0.348 77 C C 0.891 175.836 174.990 -0.076 0.000 1.223 77 C CA -0.266 58.816 59.018 0.106 0.000 1.746 77 C CB -1.583 26.118 27.740 -0.064 0.000 2.360 77 C HN 1.081 nan 8.230 nan 0.000 0.533 78 N N 2.840 121.645 118.700 0.175 0.000 2.250 78 N HA 0.037 4.776 4.740 -0.001 0.000 0.181 78 N C -0.183 175.421 175.510 0.157 0.000 1.017 78 N CA 0.964 54.134 53.050 0.200 0.000 0.866 78 N CB 0.087 38.720 38.487 0.244 0.000 0.985 78 N HN 0.868 nan 8.380 nan 0.000 0.429 79 K N -2.438 118.064 120.400 0.170 0.000 2.642 79 K HA 0.560 4.879 4.320 -0.001 0.000 0.290 79 K C -0.052 176.650 176.600 0.170 0.000 1.006 79 K CA -0.666 55.715 56.287 0.156 0.000 0.869 79 K CB 1.091 33.698 32.500 0.178 0.000 1.499 79 K HN 0.017 nan 8.250 nan 0.000 0.403 80 G N 0.658 109.543 108.800 0.141 0.000 2.539 80 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.256 80 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.256 80 G C -0.560 174.416 174.900 0.128 0.000 1.233 80 G CA 0.099 45.287 45.100 0.146 0.000 0.936 80 G HN 1.935 nan 8.290 nan 0.000 0.571 81 S N -1.166 114.632 115.700 0.163 0.000 2.552 81 S HA 0.859 5.328 4.470 -0.001 0.000 0.272 81 S C -0.897 173.834 174.600 0.219 0.000 1.150 81 S CA 0.128 58.388 58.200 0.099 0.000 0.849 81 S CB 2.135 65.353 63.200 0.029 0.000 1.113 81 S HN 2.359 nan 8.310 nan 0.000 0.458 82 F N -0.824 119.167 119.950 0.069 0.000 2.628 82 F HA 0.745 5.271 4.527 -0.001 0.000 0.309 82 F C -0.909 174.896 175.800 0.008 0.000 1.108 82 F CA -0.955 57.093 58.000 0.079 0.000 0.971 82 F CB 1.472 40.537 39.000 0.109 0.000 1.279 82 F HN 0.805 nan 8.300 nan 0.000 0.441 83 Q N 2.379 122.247 119.800 0.112 0.000 2.259 83 Q HA 0.676 5.015 4.340 -0.001 0.000 0.246 83 Q C -1.853 174.107 176.000 -0.067 0.000 0.920 83 Q CA -0.897 54.756 55.803 -0.250 0.000 0.895 83 Q CB 1.742 30.128 28.738 -0.587 0.000 1.220 83 Q HN 0.838 nan 8.270 nan 0.000 0.439 84 L N 3.854 124.888 121.223 -0.315 0.000 2.408 84 L HA 0.619 4.958 4.340 -0.001 0.000 0.268 84 L C -2.030 174.749 176.870 -0.152 0.000 0.986 84 L CA -0.245 54.572 54.840 -0.038 0.000 0.820 84 L CB 1.565 43.593 42.059 -0.052 0.000 1.303 84 L HN 0.701 nan 8.230 nan 0.000 0.411 85 W N 4.734 126.070 121.300 0.059 0.000 2.785 85 W HA 0.825 5.484 4.660 -0.001 0.000 0.333 85 W C -0.725 175.875 176.519 0.134 0.000 1.062 85 W CA -0.959 56.456 57.345 0.117 0.000 1.233 85 W CB 2.380 31.973 29.460 0.222 0.000 1.413 85 W HN 0.778 nan 8.180 nan 0.000 0.489 86 A N 2.497 125.556 122.820 0.398 0.000 2.520 86 A HA 0.651 4.970 4.320 -0.001 0.000 0.298 86 A C -1.558 176.165 177.584 0.232 0.000 1.051 86 A CA -0.625 51.542 52.037 0.217 0.000 0.690 86 A CB 2.632 21.699 19.000 0.111 0.000 1.281 86 A HN 0.577 nan 8.150 nan 0.000 0.402 87 Q N 0.699 120.576 119.800 0.128 0.000 2.284 87 Q HA 0.586 4.925 4.340 -0.001 0.000 0.269 87 Q C -1.301 174.736 176.000 0.063 0.000 1.026 87 Q CA -0.302 55.595 55.803 0.157 0.000 0.831 87 Q CB 2.014 30.944 28.738 0.321 0.000 1.322 87 Q HN 0.991 nan 8.270 nan 0.000 0.419 88 S N 2.860 118.596 115.700 0.059 0.000 2.451 88 S HA 0.764 5.233 4.470 -0.001 0.000 0.301 88 S C 0.666 175.293 174.600 0.044 0.000 1.116 88 S CA 0.695 58.913 58.200 0.031 0.000 1.093 88 S CB 0.932 64.144 63.200 0.021 0.000 1.017 88 S HN 1.098 nan 8.310 nan 0.000 0.482 89 G N 5.067 113.887 108.800 0.032 0.000 2.672 89 G HA2 -0.398 3.562 3.960 -0.001 0.000 0.324 89 G HA3 -0.398 3.562 3.960 -0.001 0.000 0.324 89 G C 0.387 175.317 174.900 0.050 0.000 1.286 89 G CA 0.891 46.011 45.100 0.034 0.000 1.004 89 G HN 1.444 nan 8.290 nan 0.000 0.548 90 N N 0.684 119.410 118.700 0.043 0.000 2.279 90 N HA 0.302 5.042 4.740 -0.001 0.000 0.226 90 N C 0.368 175.906 175.510 0.046 0.000 1.126 90 N CA 0.442 53.519 53.050 0.045 0.000 0.846 90 N CB 0.263 38.769 38.487 0.032 0.000 1.050 90 N HN 0.741 nan 8.380 nan 0.000 0.502 91 E N 0.422 120.654 120.200 0.054 0.000 2.392 91 E HA 0.044 4.393 4.350 -0.001 0.000 0.259 91 E C -0.199 176.440 176.600 0.066 0.000 1.108 91 E CA -0.104 56.329 56.400 0.056 0.000 0.916 91 E CB 0.613 30.350 29.700 0.061 0.000 0.989 91 E HN 0.163 nan 8.360 nan 0.000 0.432 92 T N 2.413 117.002 114.554 0.058 0.000 2.908 92 T HA -0.096 4.253 4.350 -0.001 0.000 0.301 92 T C 0.210 174.961 174.700 0.085 0.000 1.019 92 T CA 0.260 62.393 62.100 0.055 0.000 1.152 92 T CB 0.394 69.287 68.868 0.040 0.000 0.966 92 T HN 0.356 nan 8.240 nan 0.000 0.540 93 Q N 2.660 122.518 119.800 0.096 0.000 2.300 93 Q HA 0.016 4.355 4.340 -0.001 0.000 0.280 93 Q C -0.370 175.703 176.000 0.122 0.000 1.033 93 Q CA -0.012 55.885 55.803 0.156 0.000 0.903 93 Q CB 0.417 29.241 28.738 0.145 0.000 1.195 93 Q HN 0.481 nan 8.270 nan 0.000 0.386 94 Q N 2.247 122.140 119.800 0.156 0.000 2.309 94 Q HA 0.449 4.788 4.340 -0.001 0.000 0.264 94 Q C -0.936 175.017 176.000 -0.079 0.000 1.008 94 Q CA -0.270 55.559 55.803 0.043 0.000 0.853 94 Q CB 2.349 31.206 28.738 0.198 0.000 1.314 94 Q HN 0.712 nan 8.270 nan 0.000 0.448 95 T N 1.724 116.035 114.554 -0.405 0.000 2.923 95 T HA 0.671 5.021 4.350 -0.001 0.000 0.311 95 T C -1.341 172.728 174.700 -1.051 0.000 1.183 95 T CA -0.676 60.997 62.100 -0.713 0.000 1.020 95 T CB 0.999 69.401 68.868 -0.775 0.000 1.165 95 T HN 0.337 nan 8.240 nan 0.000 0.482 96 R N 2.302 122.050 120.500 -1.253 0.000 2.744 96 R HA 0.583 4.922 4.340 -0.001 0.000 0.279 96 R C -1.161 174.631 176.300 -0.847 0.000 0.977 96 R CA -0.803 54.484 56.100 -1.354 0.000 0.906 96 R CB 1.811 30.833 30.300 -2.130 0.000 1.197 96 R HN 0.502 nan 8.270 nan 0.000 0.463 97 V N 3.987 123.578 119.914 -0.539 0.000 2.368 97 V HA 0.236 4.355 4.120 -0.001 0.000 0.266 97 V C 0.116 176.202 176.094 -0.013 0.000 1.045 97 V CA -0.666 61.478 62.300 -0.261 0.000 0.899 97 V CB 0.737 32.481 31.823 -0.131 0.000 1.006 97 V HN 0.396 nan 8.190 nan 0.000 0.470 98 L N 5.715 126.790 121.223 -0.246 0.000 2.331 98 L HA 0.498 4.837 4.340 -0.001 0.000 0.278 98 L C 0.724 177.474 176.870 -0.199 0.000 1.106 98 L CA 0.963 55.713 54.840 -0.150 0.000 0.824 98 L CB 1.441 43.136 42.059 -0.607 0.000 1.142 98 L HN 0.874 nan 8.230 nan 0.000 0.443 99 S N 0.271 115.959 115.700 -0.020 0.000 2.801 99 S HA 0.596 5.065 4.470 -0.001 0.000 0.312 99 S C -0.156 174.431 174.600 -0.023 0.000 1.112 99 S CA -0.929 57.249 58.200 -0.036 0.000 0.943 99 S CB 0.952 64.120 63.200 -0.053 0.000 1.269 99 S HN 0.403 nan 8.310 nan 0.000 0.558 100 S N 0.567 116.268 115.700 0.002 0.000 2.546 100 S HA 0.448 4.917 4.470 -0.001 0.000 0.290 100 S C 1.372 175.959 174.600 -0.022 0.000 1.290 100 S CA 0.564 58.764 58.200 -0.000 0.000 1.069 100 S CB -0.229 63.001 63.200 0.049 0.000 0.846 100 S HN 1.860 nan 8.310 nan 0.000 0.495 101 G N 2.918 111.620 108.800 -0.162 0.000 2.176 101 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.253 101 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.253 101 G C -0.302 174.517 174.900 -0.135 0.000 0.979 101 G CA -0.004 45.018 45.100 -0.131 0.000 0.641 101 G HN 0.651 nan 8.290 nan 0.000 0.530 102 D N -0.655 119.655 120.400 -0.150 0.000 2.344 102 D HA 0.582 5.221 4.640 -0.001 0.000 0.244 102 D C -0.178 176.118 176.300 -0.006 0.000 1.134 102 D CA 0.232 54.236 54.000 0.007 0.000 0.930 102 D CB 1.100 42.007 40.800 0.178 0.000 1.175 102 D HN 0.295 nan 8.370 nan 0.000 0.437 103 Y N -0.936 119.376 120.300 0.020 0.000 2.457 103 Y HA 0.517 5.066 4.550 -0.001 0.000 0.343 103 Y C -0.715 175.216 175.900 0.051 0.000 0.994 103 Y CA -0.798 57.254 58.100 -0.079 0.000 1.031 103 Y CB 2.114 40.142 38.460 -0.721 0.000 1.246 103 Y HN 0.360 nan 8.280 nan 0.000 0.449 104 G N 3.006 111.231 108.800 -0.958 0.000 2.702 104 G HA2 0.449 4.408 3.960 -0.001 0.000 0.295 104 G HA3 0.449 4.408 3.960 -0.001 0.000 0.295 104 G C -1.602 172.604 174.900 -1.158 0.000 1.446 104 G CA -0.764 43.817 45.100 -0.865 0.000 0.983 104 G HN 0.609 nan 8.290 nan 0.000 0.520 105 S N 0.825 115.761 115.700 -1.272 0.000 2.457 105 S HA 0.538 5.007 4.470 -0.001 0.000 0.289 105 S C -0.088 174.199 174.600 -0.522 0.000 1.163 105 S CA -0.444 57.311 58.200 -0.741 0.000 1.078 105 S CB 1.052 63.584 63.200 -1.114 0.000 0.987 105 S HN 0.518 nan 8.310 nan 0.000 0.482 106 V N 8.274 128.053 119.914 -0.225 0.000 2.315 106 V HA 0.336 4.455 4.120 -0.001 0.000 0.265 106 V C -2.328 173.436 176.094 -0.550 0.000 1.019 106 V CA -1.791 60.310 62.300 -0.332 0.000 0.824 106 V CB 0.649 32.291 31.823 -0.300 0.000 1.072 106 V HN 0.658 nan 8.190 nan 0.000 0.448 107 P HA 0.112 nan 4.420 nan 0.000 0.271 107 P C 0.282 177.306 177.300 -0.460 0.000 1.238 107 P CA -0.134 62.291 63.100 -1.126 0.000 0.794 107 P CB 0.537 31.893 31.700 -0.573 0.000 0.959 108 R N 1.753 122.089 120.500 -0.274 0.000 2.638 108 R HA -0.017 4.323 4.340 -0.001 0.000 0.268 108 R C 0.739 177.010 176.300 -0.048 0.000 1.006 108 R CA 0.430 56.502 56.100 -0.047 0.000 1.088 108 R CB -0.522 29.791 30.300 0.023 0.000 0.950 108 R HN 0.523 nan 8.270 nan 0.000 0.419 109 N N -0.082 118.617 118.700 -0.001 0.000 2.818 109 N HA -0.154 4.585 4.740 -0.001 0.000 0.250 109 N C -1.654 173.832 175.510 -0.040 0.000 1.108 109 N CA 0.682 53.717 53.050 -0.025 0.000 0.745 109 N CB -0.415 38.054 38.487 -0.030 0.000 1.104 109 N HN 0.233 nan 8.380 nan 0.000 0.557 110 V N 1.313 121.201 119.914 -0.044 0.000 2.409 110 V HA 0.319 4.439 4.120 -0.001 0.000 0.291 110 V C 0.635 176.722 176.094 -0.012 0.000 1.020 110 V CA -0.521 61.747 62.300 -0.052 0.000 0.848 110 V CB 1.846 33.604 31.823 -0.108 0.000 0.990 110 V HN 0.131 nan 8.190 nan 0.000 0.430 111 T N 6.246 120.723 114.554 -0.128 0.000 2.930 111 T HA 0.364 4.713 4.350 -0.001 0.000 0.306 111 T C -0.260 174.213 174.700 -0.379 0.000 1.045 111 T CA 0.206 62.083 62.100 -0.373 0.000 1.134 111 T CB -0.136 68.372 68.868 -0.600 0.000 0.961 111 T HN 0.937 nan 8.240 nan 0.000 0.545 112 H N -0.515 118.170 119.070 -0.641 0.000 3.003 112 H HA 0.727 5.282 4.556 -0.001 0.000 0.327 112 H C -1.006 174.120 175.328 -0.338 0.000 1.353 112 H CA -0.852 54.952 56.048 -0.407 0.000 1.142 112 H CB 1.602 31.227 29.762 -0.228 0.000 1.864 112 H HN 0.644 nan 8.280 nan 0.000 0.529 113 T N 0.237 114.802 114.554 0.018 0.000 2.739 113 T HA 0.579 4.929 4.350 -0.001 0.000 0.303 113 T C -1.928 173.012 174.700 0.400 0.000 1.389 113 T CA -0.531 61.608 62.100 0.066 0.000 1.001 113 T CB 1.367 70.170 68.868 -0.108 0.000 1.436 113 T HN 0.623 nan 8.240 nan 0.000 0.500 114 F N 0.149 120.316 119.950 0.361 0.000 2.643 114 F HA 0.858 5.384 4.527 -0.001 0.000 0.314 114 F C -0.962 175.106 175.800 0.446 0.000 1.096 114 F CA -1.040 57.221 58.000 0.436 0.000 0.953 114 F CB 1.851 41.009 39.000 0.263 0.000 1.345 114 F HN 0.706 nan 8.300 nan 0.000 0.468 115 Q N 1.971 122.204 119.800 0.720 0.000 2.289 115 Q HA 0.517 4.856 4.340 -0.001 0.000 0.270 115 Q C -1.851 174.416 176.000 0.445 0.000 1.038 115 Q CA -0.837 55.249 55.803 0.473 0.000 0.812 115 Q CB 2.194 31.209 28.738 0.462 0.000 1.300 115 Q HN 0.730 nan 8.270 nan 0.000 0.427 116 I N 3.860 124.623 120.570 0.322 0.000 2.416 116 I HA 0.045 4.214 4.170 -0.001 0.000 0.288 116 I C 0.807 177.013 176.117 0.147 0.000 1.051 116 I CA 0.595 62.044 61.300 0.249 0.000 1.375 116 I CB 1.180 39.264 38.000 0.140 0.000 1.407 116 I HN 0.918 nan 8.210 nan 0.000 0.516 117 Q N 3.798 123.733 119.800 0.224 0.000 2.388 117 Q HA 0.055 4.394 4.340 -0.001 0.000 0.204 117 Q C -0.112 176.089 176.000 0.335 0.000 0.946 117 Q CA 0.389 56.356 55.803 0.273 0.000 0.880 117 Q CB 0.700 29.556 28.738 0.197 0.000 0.997 117 Q HN 0.590 nan 8.270 nan 0.000 0.552 118 D N 0.013 120.549 120.400 0.228 0.000 2.229 118 D HA 0.155 4.794 4.640 -0.001 0.000 0.249 118 D C -1.935 174.481 176.300 0.194 0.000 1.027 118 D CA -1.964 52.148 54.000 0.187 0.000 0.923 118 D CB 1.603 42.488 40.800 0.141 0.000 1.174 118 D HN 0.004 nan 8.370 nan 0.000 0.443 119 P HA -0.080 nan 4.420 nan 0.000 0.218 119 P C 0.138 177.602 177.300 0.273 0.000 1.149 119 P CA 1.045 64.271 63.100 0.210 0.000 0.817 119 P CB 0.348 32.148 31.700 0.167 0.000 0.785 120 D N -0.754 119.780 120.400 0.223 0.000 2.970 120 D HA 0.097 4.737 4.640 -0.001 0.000 0.282 120 D C -0.614 175.826 176.300 0.233 0.000 1.291 120 D CA -0.172 53.977 54.000 0.247 0.000 0.967 120 D CB -0.761 40.139 40.800 0.166 0.000 1.017 120 D HN -0.120 nan 8.370 nan 0.000 0.512 121 T N 0.949 115.641 114.554 0.231 0.000 2.837 121 T HA 0.340 4.689 4.350 -0.001 0.000 0.285 121 T C -0.217 174.595 174.700 0.186 0.000 0.984 121 T CA -0.497 61.726 62.100 0.204 0.000 1.049 121 T CB 1.662 70.647 68.868 0.195 0.000 0.947 121 T HN 0.172 nan 8.240 nan 0.000 0.472 122 E N 3.172 123.495 120.200 0.205 0.000 2.241 122 E HA 0.445 4.794 4.350 -0.001 0.000 0.263 122 E C -1.135 175.564 176.600 0.164 0.000 0.882 122 E CA -0.668 55.836 56.400 0.172 0.000 0.769 122 E CB 0.916 30.768 29.700 0.254 0.000 1.185 122 E HN 0.549 nan 8.360 nan 0.000 0.415 123 M N 2.446 122.040 119.600 -0.010 0.000 2.205 123 M HA 0.364 4.843 4.480 -0.001 0.000 0.344 123 M C -0.553 175.732 176.300 -0.025 0.000 1.085 123 M CA -0.633 54.624 55.300 -0.072 0.000 1.001 123 M CB 1.962 34.199 32.600 -0.606 0.000 1.626 123 M HN 0.231 nan 8.290 nan 0.000 0.442 124 T N 2.234 116.874 114.554 0.143 0.000 2.749 124 T HA 0.555 4.904 4.350 -0.001 0.000 0.287 124 T C 0.271 175.002 174.700 0.052 0.000 0.970 124 T CA -0.616 61.560 62.100 0.127 0.000 0.980 124 T CB 1.048 70.057 68.868 0.235 0.000 0.924 124 T HN 0.838 nan 8.240 nan 0.000 0.456 125 G N 1.809 110.568 108.800 -0.068 0.000 2.343 125 G HA2 0.571 4.530 3.960 -0.001 0.000 0.319 125 G HA3 0.571 4.530 3.960 -0.001 0.000 0.319 125 G C -0.913 173.959 174.900 -0.047 0.000 1.126 125 G CA -0.426 44.582 45.100 -0.152 0.000 0.889 125 G HN 0.640 nan 8.290 nan 0.000 0.457 126 V N 3.794 123.681 119.914 -0.046 0.000 2.407 126 V HA 0.443 4.563 4.120 -0.001 0.000 0.291 126 V C -0.226 175.840 176.094 -0.047 0.000 1.018 126 V CA -0.488 61.794 62.300 -0.029 0.000 0.842 126 V CB 1.133 32.928 31.823 -0.047 0.000 0.996 126 V HN 0.623 nan 8.190 nan 0.000 0.426 127 I N 5.132 125.694 120.570 -0.013 0.000 2.465 127 I HA 0.663 4.832 4.170 -0.001 0.000 0.291 127 I C -0.844 175.283 176.117 0.015 0.000 1.014 127 I CA -0.938 60.356 61.300 -0.011 0.000 1.093 127 I CB 2.263 40.258 38.000 -0.009 0.000 1.267 127 I HN 0.245 nan 8.210 nan 0.000 0.431 128 V N 7.068 126.963 119.914 -0.032 0.000 2.638 128 V HA 0.435 4.555 4.120 -0.001 0.000 0.306 128 V C -2.139 173.976 176.094 0.034 0.000 1.052 128 V CA -1.450 60.791 62.300 -0.098 0.000 0.885 128 V CB 2.210 33.656 31.823 -0.629 0.000 0.999 128 V HN 0.579 nan 8.190 nan 0.000 0.424 129 P HA 0.282 nan 4.420 nan 0.000 0.289 129 P C 0.107 177.542 177.300 0.225 0.000 1.299 129 P CA -0.035 63.128 63.100 0.105 0.000 0.766 129 P CB 0.899 32.646 31.700 0.079 0.000 1.226 130 G N -2.787 106.129 108.800 0.193 0.000 2.528 130 G HA2 0.441 4.401 3.960 -0.001 0.000 0.289 130 G HA3 0.441 4.401 3.960 -0.001 0.000 0.289 130 G C 0.627 175.706 174.900 0.299 0.000 1.192 130 G CA -0.230 44.972 45.100 0.171 0.000 0.921 130 G HN 0.811 nan 8.290 nan 0.000 0.512 131 G N -1.018 107.914 108.800 0.220 0.000 2.179 131 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.220 131 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.220 131 G C 1.038 176.015 174.900 0.129 0.000 0.990 131 G CA 0.794 46.041 45.100 0.245 0.000 0.646 131 G HN 0.931 nan 8.290 nan 0.000 0.517 132 F N 2.624 122.550 119.950 -0.041 0.000 2.333 132 F HA 0.012 4.538 4.527 -0.001 0.000 0.300 132 F C 2.533 178.192 175.800 -0.235 0.000 1.083 132 F CA 1.957 59.801 58.000 -0.261 0.000 1.395 132 F CB 0.200 38.903 39.000 -0.495 0.000 1.056 132 F HN 0.374 nan 8.300 nan 0.000 0.529 133 E N -0.254 119.823 120.200 -0.204 0.000 2.333 133 E HA -0.241 4.108 4.350 -0.001 0.000 0.198 133 E C 1.211 177.208 176.600 -1.006 0.000 1.007 133 E CA 1.356 57.474 56.400 -0.469 0.000 0.845 133 E CB -0.856 28.444 29.700 -0.668 0.000 0.766 133 E HN 0.392 nan 8.360 nan 0.000 0.507 134 D N 1.663 121.637 120.400 -0.711 0.000 2.190 134 D HA -0.165 4.474 4.640 -0.001 0.000 0.200 134 D C 1.970 177.982 176.300 -0.480 0.000 0.992 134 D CA 0.645 54.376 54.000 -0.450 0.000 0.854 134 D CB -0.372 40.406 40.800 -0.037 0.000 0.936 134 D HN 0.185 nan 8.370 nan 0.000 0.462 135 L N 0.097 120.833 121.223 -0.811 0.000 2.013 135 L HA -0.221 4.118 4.340 -0.001 0.000 0.212 135 L C 1.930 178.178 176.870 -1.037 0.000 1.073 135 L CA 1.769 55.836 54.840 -1.288 0.000 0.753 135 L CB -0.809 40.257 42.059 -1.655 0.000 0.890 135 L HN -0.034 nan 8.230 nan 0.000 0.432 136 F N -0.890 118.671 119.950 -0.648 0.000 2.259 136 F HA -0.179 4.348 4.527 -0.001 0.000 0.298 136 F C 2.411 178.049 175.800 -0.270 0.000 1.088 136 F CA 0.845 58.567 58.000 -0.464 0.000 1.358 136 F CB -1.087 37.695 39.000 -0.364 0.000 1.040 136 F HN 0.075 nan 8.300 nan 0.000 0.505 137 Y N -1.352 118.862 120.300 -0.143 0.000 2.181 137 Y HA -0.262 4.287 4.550 -0.001 0.000 0.288 137 Y C 2.440 178.303 175.900 -0.061 0.000 1.146 137 Y CA 0.807 58.855 58.100 -0.087 0.000 1.164 137 Y CB -1.630 36.770 38.460 -0.101 0.000 0.982 137 Y HN 0.119 nan 8.280 nan 0.000 0.515 138 Y N 0.156 120.379 120.300 -0.127 0.000 2.109 138 Y HA -0.163 4.386 4.550 -0.001 0.000 0.285 138 Y C 2.170 177.945 175.900 -0.209 0.000 1.131 138 Y CA 1.549 59.536 58.100 -0.188 0.000 1.121 138 Y CB -0.629 37.569 38.460 -0.437 0.000 0.987 138 Y HN -0.001 nan 8.280 nan 0.000 0.495 139 L N -0.231 120.838 121.223 -0.256 0.000 2.291 139 L HA 0.050 4.389 4.340 -0.001 0.000 0.214 139 L C 1.504 178.282 176.870 -0.153 0.000 1.120 139 L CA 0.380 55.056 54.840 -0.274 0.000 0.799 139 L CB -1.063 40.835 42.059 -0.269 0.000 0.925 139 L HN 0.281 nan 8.230 nan 0.000 0.446 140 G N -0.473 108.285 108.800 -0.070 0.000 2.562 140 G HA2 0.331 4.290 3.960 -0.001 0.000 0.275 140 G HA3 0.331 4.290 3.960 -0.001 0.000 0.275 140 G C -0.570 174.337 174.900 0.013 0.000 1.196 140 G CA -0.184 44.925 45.100 0.016 0.000 0.908 140 G HN -0.060 nan 8.290 nan 0.000 0.524 141 T N 0.486 115.065 114.554 0.040 0.000 2.794 141 T HA 0.312 4.661 4.350 -0.001 0.000 0.280 141 T C 0.470 175.210 174.700 0.066 0.000 0.987 141 T CA -0.502 61.617 62.100 0.032 0.000 0.993 141 T CB 0.784 69.665 68.868 0.022 0.000 0.939 141 T HN 0.780 nan 8.240 nan 0.000 0.449 142 N N 1.509 120.244 118.700 0.058 0.000 2.345 142 N HA 0.283 5.022 4.740 -0.001 0.000 0.243 142 N C -0.587 174.974 175.510 0.085 0.000 1.246 142 N CA -0.505 52.593 53.050 0.080 0.000 0.863 142 N CB 0.436 38.956 38.487 0.055 0.000 1.096 142 N HN 0.652 nan 8.380 nan 0.000 0.446 143 A N 1.629 124.518 122.820 0.115 0.000 2.357 143 A HA 0.413 4.732 4.320 -0.001 0.000 0.295 143 A C 0.768 178.471 177.584 0.199 0.000 1.121 143 A CA -0.838 51.263 52.037 0.108 0.000 0.742 143 A CB 1.186 20.230 19.000 0.072 0.000 1.181 143 A HN 0.777 nan 8.150 nan 0.000 0.454 144 T N 0.735 115.361 114.554 0.119 0.000 2.812 144 T HA -0.047 4.302 4.350 -0.001 0.000 0.264 144 T C 0.647 175.383 174.700 0.059 0.000 1.042 144 T CA 1.683 63.825 62.100 0.070 0.000 1.140 144 T CB -0.329 68.536 68.868 -0.005 0.000 0.870 144 T HN 0.937 nan 8.240 nan 0.000 0.445 145 D N 1.010 121.427 120.400 0.027 0.000 2.810 145 D HA -0.151 4.488 4.640 -0.001 0.000 0.224 145 D C 0.869 177.093 176.300 -0.126 0.000 1.222 145 D CA 0.644 54.628 54.000 -0.027 0.000 0.698 145 D CB -1.206 39.585 40.800 -0.014 0.000 0.961 145 D HN 0.282 nan 8.370 nan 0.000 0.403 146 T N -0.400 114.102 114.554 -0.088 0.000 2.699 146 T HA -0.217 4.132 4.350 -0.001 0.000 0.268 146 T C 1.872 176.543 174.700 -0.047 0.000 1.036 146 T CA 2.326 64.374 62.100 -0.087 0.000 1.147 146 T CB -0.308 68.543 68.868 -0.028 0.000 0.862 146 T HN 0.609 nan 8.240 nan 0.000 0.446 147 T N -1.624 112.928 114.554 -0.004 0.000 3.148 147 T HA 0.031 4.380 4.350 -0.001 0.000 0.253 147 T C 0.452 175.263 174.700 0.186 0.000 1.134 147 T CA 0.476 62.630 62.100 0.090 0.000 1.051 147 T CB -0.504 68.381 68.868 0.027 0.000 0.959 147 T HN 0.586 nan 8.240 nan 0.000 0.525 148 H N 0.178 119.254 119.070 0.009 0.000 2.862 148 H HA -0.123 4.433 4.556 -0.001 0.000 0.290 148 H C 0.421 175.684 175.328 -0.109 0.000 1.211 148 H CA 0.800 56.853 56.048 0.008 0.000 1.140 148 H CB -2.655 27.139 29.762 0.053 0.000 1.341 148 H HN 0.470 nan 8.280 nan 0.000 0.392 149 T N 0.027 114.544 114.554 -0.061 0.000 2.928 149 T HA 0.039 4.388 4.350 -0.001 0.000 0.305 149 T C -0.919 173.621 174.700 -0.267 0.000 1.035 149 T CA -0.896 61.093 62.100 -0.186 0.000 1.145 149 T CB 0.752 69.527 68.868 -0.155 0.000 0.963 149 T HN 0.084 nan 8.240 nan 0.000 0.545 150 P HA -0.042 nan 4.420 nan 0.000 0.215 150 P C -0.617 176.642 177.300 -0.069 0.000 1.157 150 P CA 1.448 64.281 63.100 -0.445 0.000 0.874 150 P CB 0.039 31.423 31.700 -0.527 0.000 0.790 151 Y N -4.444 115.796 120.300 -0.101 0.000 2.677 151 Y HA 0.549 5.098 4.550 -0.001 0.000 0.334 151 Y C -0.615 175.262 175.900 -0.039 0.000 1.154 151 Y CA -2.225 55.843 58.100 -0.054 0.000 1.070 151 Y CB 0.242 38.681 38.460 -0.035 0.000 1.294 151 Y HN -0.380 nan 8.280 nan 0.000 0.475 152 I N 3.199 123.931 120.570 0.269 0.000 2.396 152 I HA 0.276 4.445 4.170 -0.001 0.000 0.289 152 I C -2.349 173.900 176.117 0.219 0.000 1.056 152 I CA -2.397 58.989 61.300 0.143 0.000 1.365 152 I CB 0.111 38.174 38.000 0.106 0.000 1.407 152 I HN 0.482 nan 8.210 nan 0.000 0.509 153 P HA 0.274 nan 4.420 nan 0.000 0.271 153 P C -0.373 176.997 177.300 0.117 0.000 1.218 153 P CA -0.035 63.136 63.100 0.118 0.000 0.780 153 P CB 0.838 32.550 31.700 0.020 0.000 0.901 160 S N 2.355 118.046 115.700 -0.015 0.000 2.580 160 S HA 0.368 4.837 4.470 -0.001 0.000 0.274 160 S C 0.524 175.105 174.600 -0.033 0.000 1.329 160 S CA -0.008 58.177 58.200 -0.025 0.000 1.036 160 S CB 0.756 63.943 63.200 -0.023 0.000 0.919 160 S HN 0.727 nan 8.310 nan 0.000 0.515 161 T N 3.787 118.314 114.554 -0.046 0.000 2.903 161 T HA -0.019 4.330 4.350 -0.001 0.000 0.299 161 T C 0.566 175.238 174.700 -0.048 0.000 1.041 161 T CA 0.536 62.599 62.100 -0.061 0.000 1.138 161 T CB -0.024 68.798 68.868 -0.077 0.000 1.040 161 T HN 0.592 nan 8.240 nan 0.000 0.524 162 T N 3.497 118.024 114.554 -0.045 0.000 2.926 162 T HA 0.477 4.826 4.350 -0.001 0.000 0.307 162 T C 1.098 175.789 174.700 -0.015 0.000 1.059 162 T CA 0.598 62.690 62.100 -0.014 0.000 1.122 162 T CB 0.350 69.230 68.868 0.021 0.000 0.972 162 T HN 1.089 nan 8.240 nan 0.000 0.545 163 G N 3.731 112.534 108.800 0.005 0.000 2.484 163 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.225 163 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.225 163 G C -2.711 172.165 174.900 -0.040 0.000 1.250 163 G CA -0.710 44.388 45.100 -0.004 0.000 0.926 163 G HN 0.760 nan 8.290 nan 0.000 0.581 164 P HA 0.368 nan 4.420 nan 0.000 0.275 164 P C -0.275 176.989 177.300 -0.059 0.000 1.227 164 P CA 0.376 63.433 63.100 -0.073 0.000 0.781 164 P CB 0.664 32.306 31.700 -0.096 0.000 0.906 165 D N 0.701 121.070 120.400 -0.051 0.000 2.393 165 D HA -0.047 4.593 4.640 -0.001 0.000 0.246 165 D C 1.299 177.574 176.300 -0.040 0.000 1.275 165 D CA -0.276 53.698 54.000 -0.043 0.000 0.979 165 D CB -0.271 40.508 40.800 -0.036 0.000 1.101 165 D HN 0.288 nan 8.370 nan 0.000 0.505 166 S N -0.649 115.031 115.700 -0.033 0.000 2.383 166 S HA -0.171 4.298 4.470 -0.001 0.000 0.227 166 S C 1.902 176.487 174.600 -0.023 0.000 1.026 166 S CA 1.138 59.321 58.200 -0.028 0.000 0.981 166 S CB -0.795 62.391 63.200 -0.024 0.000 0.818 166 S HN 0.425 nan 8.310 nan 0.000 0.472 167 S N 1.835 117.522 115.700 -0.022 0.000 2.353 167 S HA -0.098 4.371 4.470 -0.001 0.000 0.222 167 S C 2.148 176.736 174.600 -0.019 0.000 1.035 167 S CA 1.846 60.036 58.200 -0.017 0.000 1.025 167 S CB -1.132 62.059 63.200 -0.015 0.000 0.902 167 S HN 0.737 nan 8.310 nan 0.000 0.440 168 T N 2.233 116.771 114.554 -0.027 0.000 2.684 168 T HA -0.013 4.336 4.350 -0.001 0.000 0.267 168 T C 1.737 176.415 174.700 -0.037 0.000 1.036 168 T CA 1.156 63.238 62.100 -0.029 0.000 1.148 168 T CB -0.396 68.444 68.868 -0.046 0.000 0.863 168 T HN 0.311 nan 8.240 nan 0.000 0.436 169 I N 1.047 121.586 120.570 -0.052 0.000 2.916 169 I HA -0.089 4.081 4.170 -0.001 0.000 0.267 169 I C 1.378 177.461 176.117 -0.055 0.000 1.263 169 I CA 0.717 61.975 61.300 -0.070 0.000 1.471 169 I CB 0.050 38.004 38.000 -0.077 0.000 1.089 169 I HN 0.116 nan 8.210 nan 0.000 0.468 170 S N -0.623 115.057 115.700 -0.034 0.000 2.593 170 S HA 0.037 4.506 4.470 -0.001 0.000 0.217 170 S C 1.315 175.899 174.600 -0.028 0.000 0.966 170 S CA 0.565 58.751 58.200 -0.023 0.000 0.914 170 S CB 0.117 63.313 63.200 -0.006 0.000 0.776 170 S HN 0.404 nan 8.310 nan 0.000 0.523 171 T N 1.708 116.246 114.554 -0.026 0.000 3.085 171 T HA 0.339 4.688 4.350 -0.001 0.000 0.264 171 T C 0.720 175.416 174.700 -0.008 0.000 1.019 171 T CA 0.002 62.096 62.100 -0.009 0.000 0.910 171 T CB 0.006 68.885 68.868 0.019 0.000 1.059 171 T HN 0.269 nan 8.240 nan 0.000 0.542 172 L N 0.894 122.091 121.223 -0.043 0.000 2.791 172 L HA 0.310 4.650 4.340 -0.001 0.000 0.239 172 L C 1.866 178.669 176.870 -0.113 0.000 1.203 172 L CA 0.022 54.863 54.840 0.002 0.000 1.002 172 L CB -0.169 41.859 42.059 -0.052 0.000 1.295 172 L HN 0.150 nan 8.230 nan 0.000 0.504 173 Q N -0.237 119.413 119.800 -0.249 0.000 2.226 173 Q HA -0.172 4.168 4.340 -0.001 0.000 0.204 173 Q C 2.444 178.296 176.000 -0.245 0.000 0.975 173 Q CA 1.476 56.989 55.803 -0.484 0.000 0.866 173 Q CB 0.009 28.537 28.738 -0.349 0.000 0.915 173 Q HN 0.429 nan 8.270 nan 0.000 0.440 174 S N -0.203 115.373 115.700 -0.207 0.000 2.383 174 S HA -0.131 4.338 4.470 -0.001 0.000 0.229 174 S C 1.020 175.369 174.600 -0.417 0.000 1.030 174 S CA 1.049 59.051 58.200 -0.329 0.000 1.002 174 S CB -0.089 62.816 63.200 -0.492 0.000 0.829 174 S HN 0.401 nan 8.310 nan 0.000 0.467 175 F N 1.346 121.159 119.950 -0.228 0.000 2.692 175 F HA 0.291 4.817 4.527 -0.001 0.000 0.303 175 F C 0.809 176.583 175.800 -0.043 0.000 1.114 175 F CA 0.136 57.984 58.000 -0.254 0.000 1.361 175 F CB -0.226 38.513 39.000 -0.436 0.000 1.063 175 F HN 0.126 nan 8.300 nan 0.000 0.550 176 D N 0.844 121.350 120.400 0.177 0.000 2.699 176 D HA -0.180 4.459 4.640 -0.001 0.000 0.239 176 D C -1.041 175.568 176.300 0.515 0.000 1.136 176 D CA 0.304 54.554 54.000 0.417 0.000 0.668 176 D CB -0.959 40.223 40.800 0.637 0.000 1.060 176 D HN 0.025 nan 8.370 nan 0.000 0.429 177 V N 1.859 121.835 119.914 0.102 0.000 2.444 177 V HA 0.491 4.610 4.120 -0.001 0.000 0.294 177 V C -0.287 175.639 176.094 -0.280 0.000 1.022 177 V CA -0.684 61.688 62.300 0.119 0.000 0.850 177 V CB 1.385 33.237 31.823 0.048 0.000 0.992 177 V HN 0.094 nan 8.190 nan 0.000 0.426 178 Y N 2.614 122.973 120.300 0.099 0.000 2.328 178 Y HA 0.710 5.259 4.550 -0.001 0.000 0.336 178 Y C 0.620 176.534 175.900 0.023 0.000 0.960 178 Y CA -0.636 57.494 58.100 0.051 0.000 1.134 178 Y CB 1.767 40.252 38.460 0.043 0.000 1.166 178 Y HN 0.741 nan 8.280 nan 0.000 0.464 179 A N 2.671 125.549 122.820 0.098 0.000 2.445 179 A HA 0.403 4.723 4.320 -0.001 0.000 0.242 179 A C 0.086 177.703 177.584 0.054 0.000 1.075 179 A CA -0.273 51.797 52.037 0.055 0.000 0.777 179 A CB 0.193 19.206 19.000 0.021 0.000 1.013 179 A HN 0.687 nan 8.150 nan 0.000 0.493 180 E N 2.917 123.126 120.200 0.015 0.000 3.374 180 E HA 0.219 4.568 4.350 -0.001 0.000 0.223 180 E C 0.205 176.832 176.600 0.045 0.000 1.210 180 E CA -0.069 56.339 56.400 0.014 0.000 0.987 180 E CB 0.699 30.361 29.700 -0.063 0.000 1.322 180 E HN 0.677 nan 8.360 nan 0.000 0.404 181 L N 0.253 121.499 121.223 0.037 0.000 2.395 181 L HA -0.063 4.276 4.340 -0.001 0.000 0.218 181 L C 2.044 178.935 176.870 0.034 0.000 1.130 181 L CA 0.895 55.752 54.840 0.027 0.000 0.826 181 L CB -0.115 41.950 42.059 0.010 0.000 0.941 181 L HN 0.175 nan 8.230 nan 0.000 0.451 182 S N -0.632 115.098 115.700 0.050 0.000 2.562 182 S HA -0.056 4.413 4.470 -0.001 0.000 0.221 182 S C 0.574 175.210 174.600 0.061 0.000 0.975 182 S CA -0.407 57.816 58.200 0.038 0.000 0.918 182 S CB -0.420 62.799 63.200 0.031 0.000 0.772 182 S HN 0.235 nan 8.310 nan 0.000 0.531 183 F N 3.373 123.283 119.950 -0.065 0.000 2.495 183 F HA 0.408 4.934 4.527 -0.001 0.000 0.365 183 F C -0.173 175.557 175.800 -0.117 0.000 1.090 183 F CA 0.158 58.109 58.000 -0.082 0.000 1.235 183 F CB 0.808 39.753 39.000 -0.092 0.000 1.119 183 F HN -0.068 nan 8.300 nan 0.000 0.562 184 T N 8.231 122.394 114.554 -0.653 0.000 2.821 184 T HA 0.290 4.639 4.350 -0.001 0.000 0.307 184 T C -2.547 171.628 174.700 -0.874 0.000 1.034 184 T CA -1.307 60.456 62.100 -0.561 0.000 0.953 184 T CB 0.911 69.580 68.868 -0.332 0.000 0.968 184 T HN 0.342 nan 8.240 nan 0.000 0.462 185 P HA 0.049 nan 4.420 nan 0.000 0.261 185 P C 0.203 177.264 177.300 -0.398 0.000 1.183 185 P CA -0.258 62.318 63.100 -0.872 0.000 0.761 185 P CB 0.377 31.263 31.700 -1.356 0.000 0.785 186 R N 1.316 121.798 120.500 -0.030 0.000 2.594 186 R HA 0.337 4.676 4.340 -0.001 0.000 0.272 186 R C 0.025 176.450 176.300 0.209 0.000 1.074 186 R CA -0.224 55.919 56.100 0.070 0.000 1.105 186 R CB -0.325 30.022 30.300 0.078 0.000 1.008 186 R HN 0.421 nan 8.270 nan 0.000 0.472 187 T N -2.420 112.185 114.554 0.086 0.000 3.339 187 T HA 0.071 4.420 4.350 -0.001 0.000 0.292 187 T C -0.295 174.436 174.700 0.052 0.000 1.012 187 T CA -0.570 61.586 62.100 0.093 0.000 0.937 187 T CB -0.075 68.816 68.868 0.039 0.000 1.164 187 T HN 0.765 nan 8.240 nan 0.000 0.509 188 D N -0.047 120.374 120.400 0.036 0.000 2.670 188 D HA 0.114 4.753 4.640 -0.001 0.000 0.255 188 D C -0.070 176.222 176.300 -0.013 0.000 1.286 188 D CA -0.411 53.593 54.000 0.006 0.000 0.830 188 D CB -0.378 40.419 40.800 -0.005 0.000 1.065 188 D HN 0.120 nan 8.370 nan 0.000 0.486 189 T N 0.229 114.774 114.554 -0.014 0.000 2.934 189 T HA 0.320 4.669 4.350 -0.001 0.000 0.306 189 T C 0.153 174.825 174.700 -0.046 0.000 1.042 189 T CA -0.019 62.042 62.100 -0.064 0.000 1.145 189 T CB 1.416 70.230 68.868 -0.090 0.000 0.982 189 T HN 0.013 nan 8.240 nan 0.000 0.544 190 V N 4.178 124.058 119.914 -0.057 0.000 2.777 190 V HA 0.346 4.465 4.120 -0.001 0.000 0.306 190 V C -0.073 176.001 176.094 -0.033 0.000 1.112 190 V CA -1.270 61.009 62.300 -0.036 0.000 0.917 190 V CB 1.908 33.715 31.823 -0.027 0.000 1.018 190 V HN 0.943 nan 8.190 nan 0.000 0.426 191 N N 3.169 121.857 118.700 -0.020 0.000 2.721 191 N HA -0.210 4.529 4.740 -0.001 0.000 0.249 191 N C 1.107 176.634 175.510 0.028 0.000 1.072 191 N CA 1.833 54.880 53.050 -0.004 0.000 0.710 191 N CB -1.038 37.449 38.487 -0.001 0.000 0.993 191 N HN 1.764 nan 8.380 nan 0.000 0.547 192 G N -2.490 106.304 108.800 -0.011 0.000 2.143 192 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.249 192 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.249 192 G C 0.105 174.913 174.900 -0.152 0.000 0.981 192 G CA 0.935 46.030 45.100 -0.007 0.000 0.665 192 G HN 0.904 nan 8.290 nan 0.000 0.528 193 T N -1.207 113.243 114.554 -0.173 0.000 2.868 193 T HA 0.891 5.240 4.350 -0.001 0.000 0.306 193 T C -0.920 173.640 174.700 -0.234 0.000 1.224 193 T CA 0.734 62.645 62.100 -0.315 0.000 1.012 193 T CB 1.581 70.297 68.868 -0.253 0.000 1.221 193 T HN 1.914 nan 8.240 nan 0.000 0.499 194 A N 3.596 126.251 122.820 -0.275 0.000 2.589 194 A HA 0.877 5.196 4.320 -0.001 0.000 0.296 194 A C -3.093 174.395 177.584 -0.161 0.000 1.062 194 A CA -1.384 50.555 52.037 -0.163 0.000 0.686 194 A CB 1.591 20.527 19.000 -0.106 0.000 1.282 194 A HN 0.595 nan 8.150 nan 0.000 0.404 195 P HA 0.304 nan 4.420 nan 0.000 0.275 195 P C 0.956 178.221 177.300 -0.059 0.000 1.266 195 P CA 0.550 63.616 63.100 -0.057 0.000 0.793 195 P CB 0.909 32.591 31.700 -0.029 0.000 1.074 196 A N 1.372 124.168 122.820 -0.041 0.000 1.940 196 A HA -0.176 4.143 4.320 -0.001 0.000 0.219 196 A C 1.328 178.895 177.584 -0.029 0.000 1.176 196 A CA 1.679 53.695 52.037 -0.035 0.000 0.631 196 A CB -1.446 17.538 19.000 -0.025 0.000 0.814 196 A HN 0.756 nan 8.150 nan 0.000 0.446 197 N N 1.012 119.699 118.700 -0.022 0.000 3.303 197 N HA 0.074 4.813 4.740 -0.001 0.000 0.304 197 N C -0.300 175.203 175.510 -0.011 0.000 1.302 197 N CA 0.795 53.837 53.050 -0.014 0.000 1.213 197 N CB -0.590 37.894 38.487 -0.006 0.000 1.481 197 N HN 0.437 nan 8.380 nan 0.000 0.546 198 T N -3.451 111.092 114.554 -0.018 0.000 2.838 198 T HA 0.618 4.967 4.350 -0.001 0.000 0.292 198 T C -0.642 174.058 174.700 0.000 0.000 1.113 198 T CA -0.788 61.307 62.100 -0.009 0.000 1.008 198 T CB 1.678 70.518 68.868 -0.047 0.000 1.259 198 T HN -0.089 nan 8.240 nan 0.000 0.520 199 V N 1.322 121.254 119.914 0.030 0.000 2.525 199 V HA 0.612 4.731 4.120 -0.001 0.000 0.299 199 V C -1.453 174.706 176.094 0.108 0.000 1.034 199 V CA -0.655 61.644 62.300 -0.001 0.000 0.863 199 V CB 1.467 33.261 31.823 -0.047 0.000 0.999 199 V HN 0.899 nan 8.190 nan 0.000 0.423 200 W N 6.047 127.208 121.300 -0.230 0.000 2.835 200 W HA 0.360 5.019 4.660 -0.001 0.000 0.326 200 W C 0.323 176.729 176.519 -0.188 0.000 1.024 200 W CA -0.449 56.770 57.345 -0.211 0.000 1.267 200 W CB 0.926 30.301 29.460 -0.142 0.000 1.267 200 W HN 0.903 nan 8.180 nan 0.000 0.412 201 H N 2.071 120.608 119.070 -0.888 0.000 3.047 201 H HA -0.188 4.368 4.556 -0.001 0.000 0.263 201 H C 1.120 175.981 175.328 -0.779 0.000 1.168 201 H CA 2.038 57.592 56.048 -0.823 0.000 1.152 201 H CB -1.577 27.902 29.762 -0.471 0.000 1.278 201 H HN 0.461 nan 8.280 nan 0.000 0.339 202 T N -2.802 111.230 114.554 -0.870 0.000 3.144 202 T HA 0.540 4.889 4.350 -0.001 0.000 0.290 202 T C 0.917 175.152 174.700 -0.774 0.000 0.966 202 T CA 0.370 62.104 62.100 -0.609 0.000 0.907 202 T CB 1.765 70.473 68.868 -0.266 0.000 1.152 202 T HN 0.720 nan 8.240 nan 0.000 0.532 203 G N 0.518 108.499 108.800 -1.365 0.000 2.313 203 G HA2 0.554 4.513 3.960 -0.001 0.000 0.296 203 G HA3 0.554 4.513 3.960 -0.001 0.000 0.296 203 G C -1.266 173.379 174.900 -0.424 0.000 1.356 203 G CA -0.422 44.284 45.100 -0.656 0.000 0.833 203 G HN 0.555 nan 8.290 nan 0.000 0.552 204 A N -0.388 122.468 122.820 0.059 0.000 2.407 204 A HA 0.643 4.962 4.320 -0.001 0.000 0.248 204 A C 0.369 178.021 177.584 0.112 0.000 1.082 204 A CA 0.042 52.207 52.037 0.214 0.000 0.785 204 A CB 0.026 19.141 19.000 0.191 0.000 1.020 204 A HN 0.710 nan 8.150 nan 0.000 0.489 205 N N -0.080 118.730 118.700 0.184 0.000 2.405 205 N HA 0.598 5.337 4.740 -0.001 0.000 0.299 205 N C -0.456 175.168 175.510 0.190 0.000 1.075 205 N CA -0.260 52.907 53.050 0.195 0.000 0.884 205 N CB 1.891 40.549 38.487 0.285 0.000 1.194 205 N HN 0.841 nan 8.380 nan 0.000 0.491 206 A N 1.400 124.312 122.820 0.154 0.000 2.325 206 A HA 0.576 4.896 4.320 -0.001 0.000 0.333 206 A C -0.521 177.104 177.584 0.068 0.000 1.155 206 A CA -0.603 51.498 52.037 0.107 0.000 0.814 206 A CB 0.397 19.433 19.000 0.060 0.000 1.206 206 A HN 0.540 nan 8.150 nan 0.000 0.482 207 L N 1.479 122.697 121.223 -0.009 0.000 2.485 207 L HA 0.301 4.640 4.340 -0.001 0.000 0.275 207 L C 1.257 177.853 176.870 -0.456 0.000 1.207 207 L CA 0.817 55.444 54.840 -0.355 0.000 0.855 207 L CB 0.145 42.066 42.059 -0.229 0.000 1.114 207 L HN 0.798 nan 8.230 nan 0.000 0.485 208 A N 2.224 124.514 122.820 -0.883 0.000 2.566 208 A HA 0.201 4.520 4.320 -0.001 0.000 0.245 208 A C 1.209 178.670 177.584 -0.203 0.000 1.056 208 A CA 0.537 52.355 52.037 -0.366 0.000 0.757 208 A CB -0.074 18.814 19.000 -0.187 0.000 0.979 208 A HN 0.921 nan 8.150 nan 0.000 0.508 209 S N 1.572 117.223 115.700 -0.082 0.000 2.496 209 S HA 0.038 4.507 4.470 -0.001 0.000 0.224 209 S C 0.672 175.269 174.600 -0.006 0.000 0.996 209 S CA 0.841 59.019 58.200 -0.037 0.000 0.927 209 S CB -0.125 63.067 63.200 -0.013 0.000 0.774 209 S HN 0.632 nan 8.310 nan 0.000 0.524 210 T N 3.218 117.776 114.554 0.007 0.000 2.743 210 T HA 0.696 5.045 4.350 -0.001 0.000 0.292 210 T C 0.129 174.862 174.700 0.054 0.000 0.972 210 T CA -0.314 61.804 62.100 0.031 0.000 0.967 210 T CB 1.177 70.067 68.868 0.036 0.000 0.926 210 T HN 0.497 nan 8.240 nan 0.000 0.459 211 A N 2.365 125.223 122.820 0.063 0.000 2.407 211 A HA 0.606 4.926 4.320 -0.001 0.000 0.248 211 A C 1.550 179.183 177.584 0.080 0.000 1.082 211 A CA 0.337 52.431 52.037 0.095 0.000 0.785 211 A CB -0.467 18.589 19.000 0.093 0.000 1.020 211 A HN 1.448 nan 8.150 nan 0.000 0.489 212 G N 1.175 110.024 108.800 0.082 0.000 2.241 212 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.244 212 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.244 212 G C -0.109 174.802 174.900 0.019 0.000 0.998 212 G CA 0.379 45.496 45.100 0.028 0.000 0.621 212 G HN 0.810 nan 8.290 nan 0.000 0.519 213 D N 2.478 122.920 120.400 0.070 0.000 2.210 213 D HA 0.532 5.171 4.640 -0.001 0.000 0.249 213 D C -1.729 174.638 176.300 0.110 0.000 1.078 213 D CA -1.320 52.729 54.000 0.081 0.000 0.875 213 D CB 1.834 42.698 40.800 0.106 0.000 1.175 213 D HN 0.199 nan 8.370 nan 0.000 0.440 214 P HA 0.171 nan 4.420 nan 0.000 0.274 214 P C -1.053 176.218 177.300 -0.047 0.000 1.237 214 P CA -0.195 62.822 63.100 -0.138 0.000 0.793 214 P CB 0.452 32.035 31.700 -0.195 0.000 0.977 215 Y N -1.821 118.205 120.300 -0.457 0.000 2.641 215 Y HA 0.709 5.258 4.550 -0.001 0.000 0.333 215 Y C -1.753 173.734 175.900 -0.688 0.000 1.174 215 Y CA -1.531 56.365 58.100 -0.340 0.000 1.057 215 Y CB 0.578 39.037 38.460 -0.001 0.000 1.322 215 Y HN 0.092 nan 8.280 nan 0.000 0.457 216 F N 1.869 121.913 119.950 0.157 0.000 2.563 216 F HA 0.776 5.302 4.527 -0.001 0.000 0.316 216 F C -0.689 175.386 175.800 0.459 0.000 1.076 216 F CA -1.269 56.791 58.000 0.099 0.000 0.921 216 F CB 2.155 40.999 39.000 -0.260 0.000 1.209 216 F HN 0.387 nan 8.300 nan 0.000 0.462 217 I N 2.324 123.305 120.570 0.685 0.000 2.439 217 I HA 0.546 4.715 4.170 -0.001 0.000 0.285 217 I C -0.339 175.992 176.117 0.357 0.000 1.021 217 I CA -0.827 60.812 61.300 0.565 0.000 1.091 217 I CB 1.625 39.956 38.000 0.552 0.000 1.242 217 I HN 0.757 nan 8.210 nan 0.000 0.439 218 A N 4.650 127.440 122.820 -0.050 0.000 2.371 218 A HA 0.284 4.603 4.320 -0.001 0.000 0.257 218 A C 0.248 177.774 177.584 -0.097 0.000 1.089 218 A CA -0.322 51.309 52.037 -0.676 0.000 0.794 218 A CB 0.239 18.269 19.000 -1.616 0.000 1.029 218 A HN 0.745 nan 8.150 nan 0.000 0.488 219 N N 0.671 119.319 118.700 -0.086 0.000 2.332 219 N HA 0.231 4.970 4.740 -0.001 0.000 0.274 219 N C 1.200 176.711 175.510 0.002 0.000 1.351 219 N CA 1.929 55.028 53.050 0.082 0.000 0.875 219 N CB -0.098 38.449 38.487 0.101 0.000 1.140 219 N HN 1.381 nan 8.380 nan 0.000 0.489 220 G N 2.675 111.491 108.800 0.026 0.000 2.194 220 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.236 220 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.236 220 G C 0.588 175.349 174.900 -0.230 0.000 0.987 220 G CA 0.209 45.215 45.100 -0.156 0.000 0.635 220 G HN 0.627 nan 8.290 nan 0.000 0.520 221 W N 1.308 122.597 121.300 -0.019 0.000 3.220 221 W HA 0.548 5.207 4.660 -0.001 0.000 0.328 221 W C 1.635 178.170 176.519 0.027 0.000 1.205 221 W CA 0.065 57.387 57.345 -0.038 0.000 1.773 221 W CB 0.578 29.963 29.460 -0.125 0.000 1.086 221 W HN 0.501 nan 8.180 nan 0.000 0.622 222 G N 1.200 110.164 108.800 0.272 0.000 2.537 222 G HA2 0.438 4.397 3.960 -0.001 0.000 0.297 222 G HA3 0.438 4.397 3.960 -0.001 0.000 0.297 222 G C -2.406 172.582 174.900 0.147 0.000 1.310 222 G CA -1.172 44.079 45.100 0.252 0.000 1.027 222 G HN -0.345 nan 8.290 nan 0.000 0.505 223 P HA 0.286 nan 4.420 nan 0.000 0.271 223 P C -0.965 176.312 177.300 -0.038 0.000 1.218 223 P CA 0.050 63.153 63.100 0.006 0.000 0.780 223 P CB 1.235 32.973 31.700 0.063 0.000 0.901 224 K N 1.556 121.817 120.400 -0.230 0.000 2.477 224 K HA 0.563 4.882 4.320 -0.001 0.000 0.255 224 K C -1.237 175.133 176.600 -0.384 0.000 0.952 224 K CA -0.573 55.642 56.287 -0.120 0.000 0.826 224 K CB 1.985 34.508 32.500 0.039 0.000 1.331 224 K HN 0.366 nan 8.250 nan 0.000 0.437 225 Y N 0.974 121.347 120.300 0.121 0.000 2.386 225 Y HA 0.345 4.894 4.550 -0.001 0.000 0.334 225 Y C -0.893 175.036 175.900 0.048 0.000 1.002 225 Y CA -0.973 57.189 58.100 0.103 0.000 1.068 225 Y CB 1.553 40.034 38.460 0.036 0.000 1.203 225 Y HN 0.351 nan 8.280 nan 0.000 0.443 226 L N 4.917 126.199 121.223 0.098 0.000 2.265 226 L HA 0.423 4.762 4.340 -0.001 0.000 0.288 226 L C -0.433 176.408 176.870 -0.048 0.000 1.058 226 L CA -0.023 54.704 54.840 -0.189 0.000 0.809 226 L CB 0.397 42.002 42.059 -0.758 0.000 1.179 226 L HN 0.673 nan 8.230 nan 0.000 0.429 227 N N 2.791 121.483 118.700 -0.014 0.000 2.408 227 N HA 0.226 4.965 4.740 -0.001 0.000 0.280 227 N C -0.579 174.957 175.510 0.044 0.000 1.002 227 N CA -0.204 52.859 53.050 0.022 0.000 0.907 227 N CB 1.613 40.131 38.487 0.051 0.000 1.161 227 N HN 0.681 nan 8.380 nan 0.000 0.488 228 S N 2.649 118.358 115.700 0.015 0.000 2.602 228 S HA 0.115 4.584 4.470 -0.001 0.000 0.240 228 S C 1.243 175.728 174.600 -0.191 0.000 0.992 228 S CA -0.328 57.876 58.200 0.006 0.000 0.971 228 S CB 0.398 63.656 63.200 0.096 0.000 0.855 228 S HN 0.628 nan 8.310 nan 0.000 0.481 229 Q N 0.200 119.822 119.800 -0.297 0.000 2.212 229 Q HA 0.043 4.382 4.340 -0.001 0.000 0.199 229 Q C -0.405 175.081 176.000 -0.856 0.000 0.950 229 Q CA 0.918 56.320 55.803 -0.668 0.000 0.863 229 Q CB 0.090 28.221 28.738 -1.011 0.000 0.944 229 Q HN 0.654 nan 8.270 nan 0.000 0.465 230 Y N -0.331 119.906 120.300 -0.105 0.000 2.473 230 Y HA 0.479 5.028 4.550 -0.001 0.000 0.345 230 Y C 0.587 176.366 175.900 -0.201 0.000 0.932 230 Y CA -0.309 57.696 58.100 -0.159 0.000 1.124 230 Y CB 0.729 39.117 38.460 -0.120 0.000 1.162 230 Y HN 0.148 nan 8.280 nan 0.000 0.629 231 G N -0.059 108.618 108.800 -0.205 0.000 2.681 231 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.220 231 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.220 231 G C -1.400 173.378 174.900 -0.204 0.000 1.353 231 G CA -0.985 43.970 45.100 -0.241 0.000 0.872 231 G HN 0.154 nan 8.290 nan 0.000 0.557 232 Y N 1.315 121.565 120.300 -0.082 0.000 2.341 232 Y HA 0.675 5.225 4.550 -0.001 0.000 0.337 232 Y C 0.871 176.638 175.900 -0.221 0.000 1.014 232 Y CA -0.430 57.538 58.100 -0.220 0.000 1.111 232 Y CB 1.937 40.136 38.460 -0.435 0.000 1.194 232 Y HN 0.595 nan 8.280 nan 0.000 0.462 233 Q N 3.523 123.360 119.800 0.062 0.000 2.305 233 Q HA 0.599 4.938 4.340 -0.001 0.000 0.271 233 Q C -1.438 174.570 176.000 0.013 0.000 1.046 233 Q CA -0.666 55.150 55.803 0.023 0.000 0.798 233 Q CB 2.964 31.722 28.738 0.033 0.000 1.286 233 Q HN 0.605 nan 8.270 nan 0.000 0.435 234 I N 2.249 122.838 120.570 0.031 0.000 2.355 234 I HA 0.350 4.519 4.170 -0.001 0.000 0.288 234 I C -0.519 175.608 176.117 0.017 0.000 0.999 234 I CA -0.973 60.357 61.300 0.050 0.000 1.163 234 I CB 1.572 39.657 38.000 0.142 0.000 1.316 234 I HN 0.234 nan 8.210 nan 0.000 0.454 235 V N 5.640 125.573 119.914 0.032 0.000 2.407 235 V HA 0.539 4.658 4.120 -0.001 0.000 0.278 235 V C 0.490 176.603 176.094 0.033 0.000 1.037 235 V CA -0.493 61.791 62.300 -0.027 0.000 0.900 235 V CB 1.450 33.244 31.823 -0.048 0.000 0.983 235 V HN 0.829 nan 8.190 nan 0.000 0.459 236 A N 7.528 130.290 122.820 -0.096 0.000 2.394 236 A HA 0.735 5.054 4.320 -0.001 0.000 0.333 236 A C -2.641 174.780 177.584 -0.273 0.000 1.397 236 A CA -1.705 50.275 52.037 -0.096 0.000 0.884 236 A CB 0.364 19.309 19.000 -0.091 0.000 1.147 236 A HN 0.629 nan 8.150 nan 0.000 0.505 237 P HA 0.149 nan 4.420 nan 0.000 0.265 237 P C -0.058 177.243 177.300 0.002 0.000 1.193 237 P CA 0.232 63.279 63.100 -0.089 0.000 0.765 237 P CB 0.311 32.041 31.700 0.051 0.000 0.823 238 F N 1.172 121.063 119.950 -0.098 0.000 2.557 238 F HA 0.181 4.707 4.527 -0.001 0.000 0.278 238 F C 0.690 176.507 175.800 0.027 0.000 1.051 238 F CA 0.306 58.179 58.000 -0.213 0.000 1.357 238 F CB 0.060 38.547 39.000 -0.855 0.000 1.104 238 F HN -0.018 nan 8.300 nan 0.000 0.654 239 V N 0.782 120.765 119.914 0.114 0.000 2.638 239 V HA 0.513 4.632 4.120 -0.001 0.000 0.306 239 V C -0.059 175.944 176.094 -0.153 0.000 1.052 239 V CA -0.621 61.673 62.300 -0.009 0.000 0.885 239 V CB 1.702 33.340 31.823 -0.309 0.000 0.999 239 V HN 0.270 nan 8.190 nan 0.000 0.424 240 T N 1.286 115.769 114.554 -0.119 0.000 2.807 240 T HA 0.721 5.070 4.350 -0.001 0.000 0.277 240 T C 1.311 175.918 174.700 -0.156 0.000 1.006 240 T CA 0.077 62.092 62.100 -0.142 0.000 1.006 240 T CB 1.862 70.681 68.868 -0.080 0.000 1.274 240 T HN 0.753 nan 8.240 nan 0.000 0.569 241 A N 0.462 123.215 122.820 -0.112 0.000 1.940 241 A HA -0.022 4.297 4.320 -0.001 0.000 0.219 241 A C 2.355 179.919 177.584 -0.033 0.000 1.176 241 A CA 2.538 54.531 52.037 -0.074 0.000 0.631 241 A CB -1.982 16.995 19.000 -0.039 0.000 0.814 241 A HN 0.918 nan 8.150 nan 0.000 0.446 242 T N -0.066 114.475 114.554 -0.023 0.000 2.653 242 T HA -0.226 4.123 4.350 -0.001 0.000 0.268 242 T C 2.059 176.784 174.700 0.040 0.000 1.035 242 T CA 2.170 64.273 62.100 0.005 0.000 1.154 242 T CB -0.258 68.607 68.868 -0.005 0.000 0.862 242 T HN 0.660 nan 8.240 nan 0.000 0.441 243 Q N 0.429 120.260 119.800 0.053 0.000 2.163 243 Q HA 0.382 4.721 4.340 -0.001 0.000 0.198 243 Q C 2.522 178.652 176.000 0.218 0.000 0.954 243 Q CA 1.068 56.979 55.803 0.180 0.000 0.851 243 Q CB -0.494 28.427 28.738 0.306 0.000 0.928 243 Q HN 0.508 nan 8.270 nan 0.000 0.459 244 A N 0.366 123.174 122.820 -0.020 0.000 1.933 244 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 244 A C 0.885 178.540 177.584 0.118 0.000 1.175 244 A CA 1.288 53.282 52.037 -0.070 0.000 0.628 244 A CB -0.299 18.467 19.000 -0.390 0.000 0.814 244 A HN 0.433 nan 8.150 nan 0.000 0.444 245 Q N -1.316 118.531 119.800 0.077 0.000 1.932 245 Q HA -0.304 4.035 4.340 -0.001 0.000 0.407 245 Q C 0.861 176.917 176.000 0.095 0.000 0.787 245 Q CA 1.545 57.400 55.803 0.086 0.000 0.852 245 Q CB -1.167 27.635 28.738 0.106 0.000 3.472 245 Q HN 0.846 nan 8.270 nan 0.000 0.793 246 D N 0.241 120.703 120.400 0.105 0.000 2.350 246 D HA -0.105 4.534 4.640 -0.001 0.000 0.216 246 D C 1.562 177.940 176.300 0.130 0.000 0.968 246 D CA 1.724 55.784 54.000 0.099 0.000 0.894 246 D CB -0.528 40.321 40.800 0.081 0.000 0.909 246 D HN 0.665 nan 8.370 nan 0.000 0.520 247 T N -1.774 112.892 114.554 0.187 0.000 3.007 247 T HA -0.210 4.140 4.350 -0.001 0.000 0.270 247 T C 0.962 175.838 174.700 0.294 0.000 1.107 247 T CA 0.624 62.871 62.100 0.245 0.000 1.118 247 T CB -0.665 68.417 68.868 0.357 0.000 0.889 247 T HN 0.153 nan 8.240 nan 0.000 0.506 248 N N 1.308 120.135 118.700 0.212 0.000 2.681 248 N HA -0.177 4.562 4.740 -0.001 0.000 0.259 248 N C -0.642 175.007 175.510 0.231 0.000 1.066 248 N CA 1.007 54.150 53.050 0.155 0.000 0.717 248 N CB -1.979 36.586 38.487 0.130 0.000 0.885 248 N HN 0.963 nan 8.380 nan 0.000 0.547 249 Y N -2.430 117.854 120.300 -0.026 0.000 2.705 249 Y HA 0.811 5.360 4.550 -0.001 0.000 0.332 249 Y C -0.325 175.516 175.900 -0.098 0.000 1.221 249 Y CA -0.459 57.604 58.100 -0.061 0.000 1.059 249 Y CB 0.518 38.932 38.460 -0.077 0.000 1.298 249 Y HN 0.204 nan 8.280 nan 0.000 0.459 250 T N 0.244 114.708 114.554 -0.150 0.000 2.906 250 T HA 0.771 5.120 4.350 -0.001 0.000 0.295 250 T C -1.863 172.763 174.700 -0.123 0.000 1.075 250 T CA -0.675 61.275 62.100 -0.249 0.000 1.005 250 T CB 2.063 70.851 68.868 -0.135 0.000 1.136 250 T HN 1.106 nan 8.240 nan 0.000 0.498 251 L N 1.388 122.536 121.223 -0.126 0.000 2.482 251 L HA 0.814 5.153 4.340 -0.001 0.000 0.263 251 L C -0.874 175.911 176.870 -0.143 0.000 0.957 251 L CA 0.178 54.972 54.840 -0.077 0.000 0.836 251 L CB 2.084 44.174 42.059 0.052 0.000 1.324 251 L HN 1.329 nan 8.230 nan 0.000 0.406 252 S N 0.609 116.164 115.700 -0.242 0.000 2.636 252 S HA 0.801 5.270 4.470 -0.001 0.000 0.268 252 S C -0.718 173.492 174.600 -0.651 0.000 1.159 252 S CA -0.232 57.611 58.200 -0.595 0.000 0.815 252 S CB 1.333 64.332 63.200 -0.333 0.000 1.130 252 S HN 0.905 nan 8.310 nan 0.000 0.471 253 T N -0.679 113.409 114.554 -0.776 0.000 2.929 253 T HA 0.785 5.134 4.350 -0.001 0.000 0.284 253 T C -0.363 174.171 174.700 -0.278 0.000 1.014 253 T CA -0.758 61.115 62.100 -0.378 0.000 1.051 253 T CB 0.472 69.215 68.868 -0.209 0.000 1.028 253 T HN 0.661 nan 8.240 nan 0.000 0.485 254 I N 1.839 122.264 120.570 -0.243 0.000 2.447 254 I HA 0.347 4.516 4.170 -0.001 0.000 0.287 254 I C -0.193 175.794 176.117 -0.216 0.000 1.023 254 I CA -0.746 60.405 61.300 -0.248 0.000 1.083 254 I CB 2.164 39.939 38.000 -0.376 0.000 1.245 254 I HN 0.646 nan 8.210 nan 0.000 0.434 255 S N 7.276 122.883 115.700 -0.155 0.000 2.565 255 S HA 0.766 5.235 4.470 -0.001 0.000 0.290 255 S C -0.415 174.083 174.600 -0.171 0.000 1.150 255 S CA -0.676 57.377 58.200 -0.246 0.000 1.058 255 S CB 1.543 64.674 63.200 -0.115 0.000 1.032 255 S HN 0.455 nan 8.310 nan 0.000 0.510 256 M N 2.097 121.544 119.600 -0.256 0.000 2.386 256 M HA 0.389 4.868 4.480 -0.001 0.000 0.293 256 M C 0.008 176.272 176.300 -0.060 0.000 1.120 256 M CA -0.642 54.591 55.300 -0.112 0.000 0.909 256 M CB 2.283 34.847 32.600 -0.060 0.000 1.661 256 M HN 0.695 nan 8.290 nan 0.000 0.452 257 S N 0.457 115.989 115.700 -0.280 0.000 2.652 257 S HA 0.568 5.038 4.470 -0.001 0.000 0.267 257 S C 0.373 175.017 174.600 0.074 0.000 1.201 257 S CA -0.443 57.599 58.200 -0.264 0.000 0.996 257 S CB 0.597 63.324 63.200 -0.789 0.000 1.054 257 S HN 0.770 nan 8.310 nan 0.000 0.561 258 T N -1.240 113.468 114.554 0.257 0.000 2.766 258 T HA 0.379 4.728 4.350 -0.001 0.000 0.295 258 T C 0.007 174.759 174.700 0.085 0.000 1.024 258 T CA -0.556 61.672 62.100 0.213 0.000 1.018 258 T CB -0.029 69.013 68.868 0.289 0.000 1.002 258 T HN 0.602 nan 8.240 nan 0.000 0.532 259 T N 3.577 118.105 114.554 -0.042 0.000 2.744 259 T HA 0.455 4.805 4.350 -0.001 0.000 0.291 259 T C -2.223 172.272 174.700 -0.342 0.000 0.957 259 T CA -0.758 61.214 62.100 -0.213 0.000 1.002 259 T CB 0.712 69.451 68.868 -0.214 0.000 0.919 259 T HN 0.527 nan 8.240 nan 0.000 0.468 260 P HA 0.139 nan 4.420 nan 0.000 0.272 260 P C 0.877 177.922 177.300 -0.426 0.000 1.230 260 P CA -0.422 62.261 63.100 -0.695 0.000 0.788 260 P CB 0.509 31.481 31.700 -1.213 0.000 0.949 261 S N -0.833 114.677 115.700 -0.317 0.000 2.447 261 S HA -0.128 4.342 4.470 -0.001 0.000 0.233 261 S C 1.440 175.907 174.600 -0.221 0.000 1.006 261 S CA 1.480 59.543 58.200 -0.228 0.000 0.957 261 S CB -1.550 61.555 63.200 -0.159 0.000 0.773 261 S HN 0.605 nan 8.310 nan 0.000 0.507 262 T N -0.603 113.797 114.554 -0.256 0.000 3.085 262 T HA 0.252 4.601 4.350 -0.001 0.000 0.263 262 T C 0.516 175.085 174.700 -0.219 0.000 1.127 262 T CA 0.004 61.974 62.100 -0.216 0.000 1.103 262 T CB -0.372 68.369 68.868 -0.213 0.000 0.921 262 T HN 0.209 nan 8.240 nan 0.000 0.510 263 V N 2.480 122.238 119.914 -0.261 0.000 2.427 263 V HA 0.328 4.447 4.120 -0.001 0.000 0.286 263 V C 0.318 176.291 176.094 -0.201 0.000 1.034 263 V CA -0.810 61.354 62.300 -0.227 0.000 0.893 263 V CB 1.380 33.042 31.823 -0.268 0.000 0.982 263 V HN 0.320 nan 8.190 nan 0.000 0.452 264 T N 4.600 119.056 114.554 -0.164 0.000 2.834 264 T HA 0.221 4.571 4.350 -0.001 0.000 0.298 264 T C 0.173 174.758 174.700 -0.191 0.000 0.966 264 T CA -0.160 61.836 62.100 -0.173 0.000 1.141 264 T CB 0.928 69.703 68.868 -0.156 0.000 0.905 264 T HN 0.397 nan 8.240 nan 0.000 0.535 265 V N 8.222 127.998 119.914 -0.231 0.000 2.485 265 V HA 0.124 4.244 4.120 -0.001 0.000 0.287 265 V C -1.361 174.527 176.094 -0.343 0.000 1.022 265 V CA -1.249 60.893 62.300 -0.264 0.000 1.067 265 V CB -0.095 31.593 31.823 -0.225 0.000 0.967 265 V HN 0.763 nan 8.190 nan 0.000 0.479 266 P HA 0.207 nan 4.420 nan 0.000 0.274 266 P C -0.392 176.444 177.300 -0.773 0.000 1.237 266 P CA -0.257 62.359 63.100 -0.807 0.000 0.793 266 P CB 0.605 31.405 31.700 -1.501 0.000 0.977 267 T N 1.871 115.974 114.554 -0.752 0.000 2.771 267 T HA 0.334 4.683 4.350 -0.001 0.000 0.281 267 T C -0.672 173.569 174.700 -0.766 0.000 0.982 267 T CA -0.056 61.694 62.100 -0.583 0.000 0.978 267 T CB 0.250 68.915 68.868 -0.337 0.000 0.930 267 T HN 0.319 nan 8.240 nan 0.000 0.447 268 W N 1.458 122.385 121.300 -0.621 0.000 2.578 268 W HA 0.652 5.311 4.660 -0.001 0.000 0.346 268 W C 0.487 176.650 176.519 -0.594 0.000 1.075 268 W CA -0.680 56.208 57.345 -0.760 0.000 1.233 268 W CB 1.542 30.345 29.460 -1.094 0.000 1.358 268 W HN 0.436 nan 8.180 nan 0.000 0.574 269 S N 2.076 117.562 115.700 -0.356 0.000 2.572 269 S HA 0.712 5.181 4.470 -0.001 0.000 0.274 269 S C -1.621 172.707 174.600 -0.454 0.000 1.150 269 S CA -0.607 57.492 58.200 -0.169 0.000 0.944 269 S CB 0.234 63.372 63.200 -0.103 0.000 1.071 269 S HN 0.257 nan 8.310 nan 0.000 0.479 270 F N 3.973 124.086 119.950 0.271 0.000 2.576 270 F HA 0.514 5.041 4.527 -0.001 0.000 0.313 270 F C -1.566 174.323 175.800 0.149 0.000 1.078 270 F CA -1.732 56.390 58.000 0.204 0.000 0.921 270 F CB 1.722 40.855 39.000 0.221 0.000 1.232 270 F HN 0.319 nan 8.300 nan 0.000 0.459 271 P HA 0.036 nan 4.420 nan 0.000 0.217 271 P C 0.529 177.937 177.300 0.179 0.000 1.151 271 P CA 0.830 64.049 63.100 0.198 0.000 0.828 271 P CB 0.263 32.063 31.700 0.166 0.000 0.788 272 G N -0.118 108.798 108.800 0.194 0.000 2.425 272 G HA2 0.495 4.454 3.960 -0.001 0.000 0.302 272 G HA3 0.495 4.454 3.960 -0.001 0.000 0.302 272 G C -0.250 174.733 174.900 0.138 0.000 1.159 272 G CA -0.077 45.116 45.100 0.155 0.000 0.865 272 G HN 0.304 nan 8.290 nan 0.000 0.515 273 A N -0.523 122.357 122.820 0.099 0.000 2.507 273 A HA 0.485 4.804 4.320 -0.001 0.000 0.235 273 A C 0.876 178.500 177.584 0.067 0.000 1.070 273 A CA 0.588 52.620 52.037 -0.008 0.000 0.768 273 A CB -0.511 18.489 19.000 0.002 0.000 1.011 273 A HN 1.925 nan 8.150 nan 0.000 0.502 274 C N -1.302 117.893 119.300 -0.174 0.000 3.285 274 C HA 1.027 5.487 4.460 -0.001 0.000 0.320 274 C C -0.112 174.667 174.990 -0.352 0.000 1.411 274 C CA -0.115 58.765 59.018 -0.230 0.000 1.429 274 C CB 0.967 28.526 27.740 -0.301 0.000 1.812 274 C HN 2.175 nan 8.230 nan 0.000 0.454 275 A N 0.309 122.847 122.820 -0.470 0.000 2.610 275 A HA 0.978 5.297 4.320 -0.001 0.000 0.291 275 A C -1.260 176.135 177.584 -0.315 0.000 1.086 275 A CA -0.412 51.408 52.037 -0.361 0.000 0.677 275 A CB 1.157 20.140 19.000 -0.030 0.000 1.278 275 A HN 2.205 nan 8.150 nan 0.000 0.414 276 F N -1.091 118.688 119.950 -0.284 0.000 2.631 276 F HA 0.807 5.333 4.527 -0.001 0.000 0.308 276 F C -0.801 174.872 175.800 -0.212 0.000 1.097 276 F CA -0.695 57.167 58.000 -0.229 0.000 0.952 276 F CB 1.820 40.742 39.000 -0.131 0.000 1.307 276 F HN 0.683 nan 8.300 nan 0.000 0.450 277 Q N 2.474 122.275 119.800 0.002 0.000 2.331 277 Q HA 0.596 4.935 4.340 -0.001 0.000 0.267 277 Q C -1.572 174.439 176.000 0.018 0.000 1.006 277 Q CA -0.998 54.745 55.803 -0.100 0.000 0.818 277 Q CB 2.382 31.015 28.738 -0.175 0.000 1.276 277 Q HN 0.815 nan 8.270 nan 0.000 0.450 278 V N 4.979 124.903 119.914 0.016 0.000 2.529 278 V HA -0.061 4.058 4.120 -0.001 0.000 0.292 278 V C 0.857 176.935 176.094 -0.027 0.000 1.028 278 V CA 0.212 62.529 62.300 0.029 0.000 1.074 278 V CB 1.130 32.968 31.823 0.024 0.000 0.958 278 V HN 0.878 nan 8.190 nan 0.000 0.481 279 Q N 2.985 122.800 119.800 0.025 0.000 2.134 279 Q HA 0.158 4.497 4.340 -0.001 0.000 0.195 279 Q C 0.770 176.823 176.000 0.089 0.000 0.958 279 Q CA 0.838 56.689 55.803 0.080 0.000 0.840 279 Q CB 0.490 29.336 28.738 0.180 0.000 0.918 279 Q HN 0.883 nan 8.270 nan 0.000 0.467 280 E N -1.170 119.089 120.200 0.100 0.000 2.292 280 E HA 0.467 4.816 4.350 -0.001 0.000 0.272 280 E C -0.598 176.065 176.600 0.105 0.000 0.881 280 E CA 0.020 56.502 56.400 0.136 0.000 0.754 280 E CB 1.563 31.404 29.700 0.235 0.000 1.201 280 E HN 0.232 nan 8.360 nan 0.000 0.425 281 G N 2.839 111.704 108.800 0.108 0.000 2.447 281 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.220 281 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.220 281 G C -1.187 173.744 174.900 0.051 0.000 1.261 281 G CA -0.653 44.504 45.100 0.095 0.000 1.000 281 G HN 0.564 nan 8.290 nan 0.000 0.515 282 R N -0.796 119.724 120.500 0.033 0.000 2.518 282 R HA 0.555 4.894 4.340 -0.001 0.000 0.296 282 R C -1.047 175.245 176.300 -0.012 0.000 1.080 282 R CA -0.685 55.423 56.100 0.013 0.000 0.922 282 R CB 2.240 32.548 30.300 0.012 0.000 1.184 282 R HN 0.502 nan 8.270 nan 0.000 0.445 283 V N 3.518 123.424 119.914 -0.013 0.000 2.495 283 V HA 0.395 4.514 4.120 -0.001 0.000 0.298 283 V C 0.065 176.105 176.094 -0.090 0.000 1.031 283 V CA -0.909 61.364 62.300 -0.044 0.000 0.871 283 V CB 2.167 34.001 31.823 0.018 0.000 0.988 283 V HN 0.404 nan 8.190 nan 0.000 0.432 284 V N 5.292 125.011 119.914 -0.326 0.000 2.439 284 V HA 0.485 4.604 4.120 -0.001 0.000 0.282 284 V C -0.043 175.950 176.094 -0.167 0.000 1.039 284 V CA -0.410 61.665 62.300 -0.374 0.000 0.913 284 V CB 1.733 33.053 31.823 -0.839 0.000 0.983 284 V HN 0.607 nan 8.190 nan 0.000 0.460 285 V N 5.161 125.095 119.914 0.032 0.000 2.628 285 V HA 0.619 4.739 4.120 -0.001 0.000 0.306 285 V C -0.557 175.626 176.094 0.150 0.000 1.045 285 V CA -0.316 62.097 62.300 0.189 0.000 0.905 285 V CB 1.964 33.932 31.823 0.241 0.000 0.997 285 V HN 1.017 nan 8.190 nan 0.000 0.436 286 Q N 5.408 125.341 119.800 0.222 0.000 2.275 286 Q HA 0.638 4.977 4.340 -0.001 0.000 0.266 286 Q C -1.944 174.205 176.000 0.248 0.000 1.002 286 Q CA -0.472 55.453 55.803 0.202 0.000 0.761 286 Q CB 1.800 30.649 28.738 0.186 0.000 1.255 286 Q HN 0.775 nan 8.270 nan 0.000 0.446 287 I N 4.071 124.774 120.570 0.223 0.000 2.478 287 I HA 0.579 4.748 4.170 -0.001 0.000 0.287 287 I C 0.778 177.064 176.117 0.282 0.000 1.042 287 I CA -0.374 61.064 61.300 0.230 0.000 1.067 287 I CB 1.715 39.770 38.000 0.091 0.000 1.233 287 I HN 0.966 nan 8.210 nan 0.000 0.431 288 G N 5.516 114.466 108.800 0.250 0.000 2.611 288 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.301 288 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.301 288 G C 0.279 175.288 174.900 0.181 0.000 1.233 288 G CA 0.471 45.706 45.100 0.226 0.000 0.993 288 G HN 0.669 nan 8.290 nan 0.000 0.553 289 D N 0.368 120.843 120.400 0.126 0.000 2.342 289 D HA 0.244 4.883 4.640 -0.001 0.000 0.221 289 D C 0.288 176.575 176.300 -0.021 0.000 1.101 289 D CA 0.174 54.185 54.000 0.019 0.000 0.837 289 D CB 0.173 40.939 40.800 -0.056 0.000 0.938 289 D HN 0.305 nan 8.370 nan 0.000 0.508 290 Y N 1.399 121.740 120.300 0.068 0.000 2.314 290 Y HA 0.315 4.864 4.550 -0.001 0.000 0.334 290 Y C 1.115 177.052 175.900 0.063 0.000 1.266 290 Y CA -0.776 57.364 58.100 0.066 0.000 1.391 290 Y CB 0.610 39.114 38.460 0.073 0.000 1.306 290 Y HN -0.145 nan 8.280 nan 0.000 0.558 291 A N 1.575 124.527 122.820 0.221 0.000 2.445 291 A HA 0.518 4.837 4.320 -0.001 0.000 0.242 291 A C 0.068 177.741 177.584 0.147 0.000 1.075 291 A CA -0.232 51.892 52.037 0.146 0.000 0.777 291 A CB -0.471 18.597 19.000 0.113 0.000 1.013 291 A HN 0.868 nan 8.150 nan 0.000 0.493 292 A N 2.185 125.077 122.820 0.120 0.000 2.511 292 A HA 0.512 4.831 4.320 -0.001 0.000 0.242 292 A C 0.536 178.165 177.584 0.074 0.000 1.069 292 A CA 0.579 52.679 52.037 0.106 0.000 0.763 292 A CB -0.240 18.830 19.000 0.116 0.000 1.001 292 A HN 0.884 nan 8.150 nan 0.000 0.498 293 T N 2.055 116.638 114.554 0.049 0.000 2.886 293 T HA 0.379 4.728 4.350 -0.001 0.000 0.292 293 T C -0.534 174.166 174.700 -0.001 0.000 1.012 293 T CA -0.468 61.648 62.100 0.027 0.000 0.982 293 T CB 1.379 70.260 68.868 0.020 0.000 1.018 293 T HN 0.751 nan 8.240 nan 0.000 0.451 294 E N 2.649 122.847 120.200 -0.005 0.000 2.227 294 E HA 0.448 4.797 4.350 -0.001 0.000 0.282 294 E C -1.137 175.458 176.600 -0.008 0.000 1.015 294 E CA -0.639 55.748 56.400 -0.021 0.000 0.823 294 E CB 0.572 30.262 29.700 -0.016 0.000 1.081 294 E HN 0.275 nan 8.360 nan 0.000 0.396 295 L N 3.164 124.386 121.223 -0.002 0.000 2.331 295 L HA 0.581 4.920 4.340 -0.001 0.000 0.275 295 L C 0.605 177.479 176.870 0.006 0.000 1.022 295 L CA -0.097 54.742 54.840 -0.002 0.000 0.812 295 L CB 1.905 43.968 42.059 0.007 0.000 1.257 295 L HN 0.661 nan 8.230 nan 0.000 0.435 296 G N -0.344 108.453 108.800 -0.006 0.000 3.175 296 G HA2 0.543 4.502 3.960 -0.001 0.000 0.255 296 G HA3 0.543 4.502 3.960 -0.001 0.000 0.255 296 G C -0.876 174.006 174.900 -0.029 0.000 1.352 296 G CA -0.406 44.697 45.100 0.004 0.000 1.037 296 G HN 0.619 nan 8.290 nan 0.000 0.556 297 S N -1.050 114.641 115.700 -0.016 0.000 2.537 297 S HA 0.393 4.862 4.470 -0.001 0.000 0.286 297 S C 1.461 175.888 174.600 -0.288 0.000 1.299 297 S CA 0.724 58.877 58.200 -0.078 0.000 1.067 297 S CB 0.755 63.954 63.200 -0.001 0.000 0.864 297 S HN 2.488 nan 8.310 nan 0.000 0.494 298 G N 1.984 110.495 108.800 -0.482 0.000 2.245 298 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.264 298 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.264 298 G C -0.226 174.300 174.900 -0.623 0.000 0.985 298 G CA 0.312 44.822 45.100 -0.984 0.000 0.625 298 G HN 0.790 nan 8.290 nan 0.000 0.536 299 D N 0.153 120.348 120.400 -0.343 0.000 2.399 299 D HA 0.481 5.120 4.640 -0.001 0.000 0.241 299 D C 0.427 176.529 176.300 -0.329 0.000 1.133 299 D CA 0.207 54.043 54.000 -0.273 0.000 0.890 299 D CB 1.780 42.492 40.800 -0.146 0.000 1.201 299 D HN 0.205 nan 8.370 nan 0.000 0.432 300 V N 0.941 120.635 119.914 -0.367 0.000 2.540 300 V HA 0.661 4.780 4.120 -0.001 0.000 0.302 300 V C -0.064 175.749 176.094 -0.467 0.000 1.035 300 V CA -0.889 61.161 62.300 -0.418 0.000 0.873 300 V CB 1.726 33.339 31.823 -0.350 0.000 0.992 300 V HN 0.678 nan 8.190 nan 0.000 0.428 301 A N 4.430 126.797 122.820 -0.755 0.000 2.331 301 A HA 0.870 5.189 4.320 -0.001 0.000 0.320 301 A C -1.290 175.864 177.584 -0.716 0.000 1.138 301 A CA -0.403 51.158 52.037 -0.793 0.000 0.790 301 A CB 1.019 19.337 19.000 -1.137 0.000 1.206 301 A HN 0.787 nan 8.150 nan 0.000 0.470 302 F N 2.596 122.043 119.950 -0.838 0.000 2.482 302 F HA 0.749 5.275 4.527 -0.001 0.000 0.331 302 F C -1.151 174.344 175.800 -0.509 0.000 1.115 302 F CA -1.086 56.478 58.000 -0.727 0.000 0.955 302 F CB 1.408 39.724 39.000 -1.140 0.000 1.136 302 F HN 0.354 nan 8.300 nan 0.000 0.452 303 I N 7.939 127.690 120.570 -1.366 0.000 2.411 303 I HA 0.386 4.555 4.170 -0.001 0.000 0.284 303 I C -2.415 173.131 176.117 -0.952 0.000 1.012 303 I CA -2.244 58.511 61.300 -0.910 0.000 1.119 303 I CB 1.538 39.069 38.000 -0.782 0.000 1.261 303 I HN 0.419 nan 8.210 nan 0.000 0.448 304 P HA 0.111 nan 4.420 nan 0.000 0.269 304 P C 0.401 177.666 177.300 -0.057 0.000 1.209 304 P CA -0.222 62.791 63.100 -0.145 0.000 0.776 304 P CB 0.528 32.286 31.700 0.097 0.000 0.876 305 G N 1.564 110.378 108.800 0.023 0.000 2.391 305 G HA2 0.274 4.234 3.960 -0.001 0.000 0.234 305 G HA3 0.274 4.234 3.960 -0.001 0.000 0.234 305 G C 1.097 176.067 174.900 0.116 0.000 1.284 305 G CA 0.308 45.468 45.100 0.100 0.000 0.873 305 G HN 0.884 nan 8.290 nan 0.000 0.549 306 G N -0.049 108.838 108.800 0.145 0.000 2.184 306 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.264 306 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.264 306 G C 0.352 175.326 174.900 0.123 0.000 0.975 306 G CA 0.448 45.620 45.100 0.120 0.000 0.642 306 G HN 1.295 nan 8.290 nan 0.000 0.536 307 V N 1.233 121.236 119.914 0.148 0.000 2.439 307 V HA 0.403 4.523 4.120 -0.001 0.000 0.282 307 V C 0.691 176.932 176.094 0.246 0.000 1.039 307 V CA -0.690 61.707 62.300 0.162 0.000 0.913 307 V CB 1.654 33.560 31.823 0.139 0.000 0.983 307 V HN 0.397 nan 8.190 nan 0.000 0.460 308 E N 4.105 124.422 120.200 0.195 0.000 2.373 308 E HA 0.422 4.772 4.350 -0.001 0.000 0.267 308 E C -0.953 175.847 176.600 0.334 0.000 1.032 308 E CA 0.048 56.564 56.400 0.193 0.000 0.889 308 E CB 0.808 30.550 29.700 0.070 0.000 0.984 308 E HN 0.556 nan 8.360 nan 0.000 0.425 309 F N -0.266 119.773 119.950 0.147 0.000 2.613 309 F HA 0.639 5.165 4.527 -0.001 0.000 0.310 309 F C -1.050 174.898 175.800 0.246 0.000 1.085 309 F CA -1.268 56.851 58.000 0.199 0.000 0.945 309 F CB 1.245 40.383 39.000 0.230 0.000 1.298 309 F HN 0.070 nan 8.300 nan 0.000 0.455 310 K N 1.849 122.443 120.400 0.322 0.000 2.371 310 K HA 0.604 4.924 4.320 -0.001 0.000 0.251 310 K C -1.944 174.906 176.600 0.417 0.000 0.934 310 K CA -0.962 55.453 56.287 0.212 0.000 0.798 310 K CB 2.767 35.331 32.500 0.107 0.000 1.204 310 K HN 0.811 nan 8.250 nan 0.000 0.427 311 Y N -0.041 120.410 120.300 0.251 0.000 2.562 311 Y HA 0.682 5.231 4.550 -0.001 0.000 0.345 311 Y C -1.455 174.551 175.900 0.178 0.000 1.045 311 Y CA -1.346 56.857 58.100 0.171 0.000 1.028 311 Y CB 1.100 39.650 38.460 0.151 0.000 1.297 311 Y HN 0.656 nan 8.280 nan 0.000 0.463 312 Y N -0.720 119.596 120.300 0.027 0.000 2.656 312 Y HA 0.708 5.258 4.550 -0.001 0.000 0.334 312 Y C -1.368 174.555 175.900 0.038 0.000 1.179 312 Y CA -1.491 56.568 58.100 -0.069 0.000 1.050 312 Y CB 1.265 39.659 38.460 -0.109 0.000 1.308 312 Y HN 0.771 nan 8.280 nan 0.000 0.456 313 S N 0.927 116.737 115.700 0.183 0.000 2.457 313 S HA 0.237 4.706 4.470 -0.001 0.000 0.289 313 S C 0.536 175.248 174.600 0.186 0.000 1.163 313 S CA -0.294 57.966 58.200 0.101 0.000 1.078 313 S CB 1.117 64.363 63.200 0.077 0.000 0.987 313 S HN 0.825 nan 8.310 nan 0.000 0.482 314 E N 4.515 124.767 120.200 0.087 0.000 2.122 314 E HA 0.262 4.611 4.350 -0.001 0.000 0.190 314 E C 0.703 177.289 176.600 -0.023 0.000 0.977 314 E CA 0.737 57.187 56.400 0.083 0.000 0.820 314 E CB -0.062 29.665 29.700 0.045 0.000 0.770 314 E HN 0.746 nan 8.360 nan 0.000 0.462 315 A N -0.458 122.361 122.820 -0.002 0.000 2.351 315 A HA 0.162 4.481 4.320 -0.001 0.000 0.257 315 A C 0.078 177.705 177.584 0.072 0.000 1.087 315 A CA -0.280 51.749 52.037 -0.013 0.000 0.798 315 A CB -0.075 18.974 19.000 0.082 0.000 1.033 315 A HN 0.308 nan 8.150 nan 0.000 0.488 316 Y N 0.009 120.447 120.300 0.230 0.000 2.333 316 Y HA 0.006 4.555 4.550 -0.001 0.000 0.290 316 Y C 0.510 176.680 175.900 0.450 0.000 1.144 316 Y CA 1.643 59.923 58.100 0.300 0.000 1.228 316 Y CB -0.236 38.380 38.460 0.260 0.000 0.985 316 Y HN 0.523 nan 8.280 nan 0.000 0.542 317 F N -0.463 119.701 119.950 0.357 0.000 2.573 317 F HA 0.598 5.124 4.527 -0.001 0.000 0.316 317 F C -0.726 175.197 175.800 0.205 0.000 1.148 317 F CA -0.988 57.211 58.000 0.331 0.000 0.940 317 F CB 1.239 40.395 39.000 0.259 0.000 1.214 317 F HN -0.401 nan 8.300 nan 0.000 0.448 318 S N 5.148 120.652 115.700 -0.326 0.000 2.568 318 S HA 0.614 5.084 4.470 -0.001 0.000 0.293 318 S C -1.495 172.778 174.600 -0.545 0.000 1.089 318 S CA -0.953 57.085 58.200 -0.269 0.000 0.945 318 S CB 2.141 65.275 63.200 -0.110 0.000 1.077 318 S HN 0.659 nan 8.310 nan 0.000 0.485 319 K N 1.669 121.914 120.400 -0.258 0.000 2.482 319 K HA 0.663 4.982 4.320 -0.001 0.000 0.251 319 K C -1.330 175.216 176.600 -0.090 0.000 0.936 319 K CA -0.672 55.502 56.287 -0.189 0.000 0.791 319 K CB 1.435 33.934 32.500 -0.002 0.000 1.213 319 K HN 0.552 nan 8.250 nan 0.000 0.428 320 V N 1.739 121.570 119.914 -0.139 0.000 2.914 320 V HA 0.618 4.737 4.120 -0.001 0.000 0.314 320 V C -1.155 174.873 176.094 -0.109 0.000 1.084 320 V CA -1.183 61.055 62.300 -0.104 0.000 0.963 320 V CB 1.618 33.320 31.823 -0.201 0.000 1.025 320 V HN 0.737 nan 8.190 nan 0.000 0.432 321 L N 4.201 125.363 121.223 -0.101 0.000 2.276 321 L HA 0.668 5.007 4.340 -0.001 0.000 0.286 321 L C -0.855 175.973 176.870 -0.071 0.000 1.061 321 L CA -0.028 54.696 54.840 -0.194 0.000 0.807 321 L CB 0.742 42.574 42.059 -0.379 0.000 1.177 321 L HN 0.799 nan 8.230 nan 0.000 0.429 322 F N 5.858 125.649 119.950 -0.264 0.000 2.507 322 F HA 0.679 5.205 4.527 -0.001 0.000 0.325 322 F C -1.238 174.395 175.800 -0.278 0.000 1.116 322 F CA -0.651 57.199 58.000 -0.249 0.000 0.930 322 F CB 1.713 40.525 39.000 -0.313 0.000 1.146 322 F HN 0.320 nan 8.300 nan 0.000 0.447 323 V N 5.133 124.318 119.914 -1.215 0.000 2.735 323 V HA 0.817 4.937 4.120 -0.001 0.000 0.310 323 V C -1.434 173.829 176.094 -1.385 0.000 1.061 323 V CA -0.182 61.468 62.300 -1.082 0.000 0.913 323 V CB 2.105 33.362 31.823 -0.943 0.000 1.005 323 V HN 0.903 nan 8.190 nan 0.000 0.428 324 S N 3.866 119.093 115.700 -0.789 0.000 2.575 324 S HA 0.533 5.003 4.470 -0.001 0.000 0.278 324 S C -0.777 173.792 174.600 -0.052 0.000 1.139 324 S CA -0.189 57.766 58.200 -0.408 0.000 0.954 324 S CB 1.814 64.884 63.200 -0.217 0.000 1.054 324 S HN 1.249 nan 8.310 nan 0.000 0.483 325 S N 3.287 119.079 115.700 0.154 0.000 2.523 325 S HA 0.731 5.200 4.470 -0.001 0.000 0.275 325 S C 0.502 175.185 174.600 0.139 0.000 1.281 325 S CA 0.912 59.246 58.200 0.225 0.000 1.050 325 S CB -0.262 63.107 63.200 0.281 0.000 0.937 325 S HN 2.024 nan 8.310 nan 0.000 0.492 326 G N 2.810 111.687 108.800 0.129 0.000 2.462 326 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.685 326 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.685 326 G C 0.317 175.247 174.900 0.050 0.000 1.295 326 G CA -0.027 45.129 45.100 0.093 0.000 0.941 326 G HN 1.464 nan 8.290 nan 0.000 0.554 327 S N -1.620 114.102 115.700 0.037 0.000 2.517 327 S HA 0.312 4.781 4.470 -0.001 0.000 0.214 327 S C 0.474 175.062 174.600 -0.020 0.000 0.991 327 S CA 1.186 59.386 58.200 0.000 0.000 0.906 327 S CB 0.501 63.707 63.200 0.010 0.000 0.789 327 S HN 0.527 nan 8.310 nan 0.000 0.513 328 D N 1.497 121.896 120.400 -0.003 0.000 2.908 328 D HA 0.319 4.959 4.640 -0.001 0.000 0.361 328 D C 0.565 176.810 176.300 -0.091 0.000 1.416 328 D CA -0.099 53.896 54.000 -0.008 0.000 0.796 328 D CB 0.733 41.576 40.800 0.072 0.000 1.185 328 D HN 0.425 nan 8.370 nan 0.000 0.451 329 G N 0.350 108.991 108.800 -0.265 0.000 2.553 329 G HA2 0.167 4.127 3.960 -0.001 0.000 0.278 329 G HA3 0.167 4.127 3.960 -0.001 0.000 0.278 329 G C 1.209 175.490 174.900 -1.032 0.000 1.349 329 G CA -0.448 44.191 45.100 -0.768 0.000 1.037 329 G HN 0.165 nan 8.290 nan 0.000 0.508 330 L N 0.338 120.759 121.223 -1.336 0.000 1.997 330 L HA -0.172 4.167 4.340 -0.001 0.000 0.216 330 L C 2.648 179.053 176.870 -0.776 0.000 1.074 330 L CA 3.112 57.304 54.840 -1.080 0.000 0.763 330 L CB -0.714 40.754 42.059 -0.984 0.000 0.890 330 L HN 0.732 nan 8.230 nan 0.000 0.434 331 D N -1.553 118.396 120.400 -0.751 0.000 2.097 331 D HA -0.287 4.352 4.640 -0.001 0.000 0.195 331 D C 2.026 178.132 176.300 -0.322 0.000 0.989 331 D CA 1.512 55.192 54.000 -0.533 0.000 0.827 331 D CB -0.673 39.884 40.800 -0.406 0.000 0.966 331 D HN 0.449 nan 8.370 nan 0.000 0.456 332 Q N 0.536 120.180 119.800 -0.261 0.000 2.124 332 Q HA -0.126 4.213 4.340 -0.001 0.000 0.202 332 Q C 1.917 177.823 176.000 -0.157 0.000 0.977 332 Q CA 1.374 57.059 55.803 -0.198 0.000 0.850 332 Q CB -0.592 28.056 28.738 -0.149 0.000 0.901 332 Q HN 0.360 nan 8.270 nan 0.000 0.429 333 N N -0.378 118.230 118.700 -0.154 0.000 2.120 333 N HA -0.131 4.608 4.740 -0.001 0.000 0.188 333 N C 1.627 177.133 175.510 -0.006 0.000 1.024 333 N CA 1.234 54.273 53.050 -0.019 0.000 0.852 333 N CB -0.090 38.450 38.487 0.089 0.000 1.003 333 N HN 0.354 nan 8.380 nan 0.000 0.424 334 L N 0.311 121.474 121.223 -0.100 0.000 2.109 334 L HA -0.072 4.267 4.340 -0.001 0.000 0.207 334 L C 2.484 179.329 176.870 -0.042 0.000 1.086 334 L CA 0.463 55.283 54.840 -0.032 0.000 0.760 334 L CB -0.315 41.686 42.059 -0.097 0.000 0.910 334 L HN -0.038 nan 8.230 nan 0.000 0.437 335 V N 0.406 120.243 119.914 -0.128 0.000 2.261 335 V HA -0.323 3.797 4.120 -0.001 0.000 0.246 335 V C 1.988 177.987 176.094 -0.158 0.000 1.047 335 V CA 2.299 64.472 62.300 -0.212 0.000 1.015 335 V CB -0.797 30.745 31.823 -0.468 0.000 0.642 335 V HN 0.531 nan 8.190 nan 0.000 0.446 336 N N 0.225 118.852 118.700 -0.121 0.000 2.272 336 N HA -0.122 4.617 4.740 -0.001 0.000 0.185 336 N C 1.570 177.078 175.510 -0.004 0.000 1.014 336 N CA 1.074 54.088 53.050 -0.060 0.000 0.870 336 N CB -0.226 38.244 38.487 -0.028 0.000 0.975 336 N HN 0.551 nan 8.380 nan 0.000 0.433 337 G N -0.534 108.278 108.800 0.020 0.000 3.189 337 G HA2 0.317 4.276 3.960 -0.001 0.000 0.225 337 G HA3 0.317 4.276 3.960 -0.001 0.000 0.225 337 G C 0.349 175.268 174.900 0.031 0.000 1.159 337 G CA -0.120 45.004 45.100 0.039 0.000 0.763 337 G HN 0.279 nan 8.290 nan 0.000 0.549 338 G N -0.093 108.732 108.800 0.042 0.000 3.119 338 G HA2 0.679 4.638 3.960 -0.001 0.000 0.206 338 G HA3 0.679 4.638 3.960 -0.001 0.000 0.206 338 G C -0.816 174.159 174.900 0.125 0.000 1.313 338 G CA -0.700 44.445 45.100 0.074 0.000 1.010 338 G HN 0.366 nan 8.290 nan 0.000 0.578 339 E N -0.741 119.572 120.200 0.189 0.000 2.413 339 E HA 0.377 4.726 4.350 -0.001 0.000 0.277 339 E C -1.262 175.510 176.600 0.287 0.000 0.958 339 E CA -0.782 55.750 56.400 0.220 0.000 0.779 339 E CB 1.951 31.746 29.700 0.158 0.000 1.278 339 E HN 0.409 nan 8.360 nan 0.000 0.456 340 E N 1.166 121.497 120.200 0.218 0.000 2.415 340 E HA 0.044 4.393 4.350 -0.001 0.000 0.262 340 E C -1.076 175.608 176.600 0.140 0.000 1.038 340 E CA 0.118 56.515 56.400 -0.006 0.000 0.921 340 E CB 0.956 30.628 29.700 -0.046 0.000 0.950 340 E HN 0.380 nan 8.360 nan 0.000 0.438 341 W N 1.908 123.077 121.300 -0.219 0.000 3.129 341 W HA 0.144 4.803 4.660 -0.001 0.000 0.333 341 W C -0.324 176.107 176.519 -0.146 0.000 1.141 341 W CA -0.689 56.575 57.345 -0.134 0.000 1.224 341 W CB 1.868 31.274 29.460 -0.090 0.000 1.393 341 W HN 0.580 nan 8.180 nan 0.000 0.499 342 S N 2.406 117.656 115.700 -0.750 0.000 2.574 342 S HA 0.241 4.710 4.470 -0.001 0.000 0.242 342 S C -0.167 174.100 174.600 -0.555 0.000 0.982 342 S CA -0.221 57.669 58.200 -0.516 0.000 0.977 342 S CB 0.470 63.428 63.200 -0.404 0.000 0.814 342 S HN 0.281 nan 8.310 nan 0.000 0.464 343 S N 0.429 115.711 115.700 -0.697 0.000 2.569 343 S HA 0.474 4.943 4.470 -0.001 0.000 0.280 343 S C 0.782 175.375 174.600 -0.013 0.000 1.111 343 S CA -0.308 57.673 58.200 -0.366 0.000 0.887 343 S CB 1.693 64.649 63.200 -0.407 0.000 1.095 343 S HN 0.582 nan 8.310 nan 0.000 0.476 344 V N 1.328 121.219 119.914 -0.039 0.000 3.217 344 V HA 0.280 4.400 4.120 -0.001 0.000 0.264 344 V C 0.726 176.895 176.094 0.126 0.000 1.135 344 V CA 0.691 63.032 62.300 0.067 0.000 1.142 344 V CB -0.528 31.284 31.823 -0.018 0.000 0.754 344 V HN 0.514 nan 8.190 nan 0.000 0.484 345 S N 1.048 116.773 115.700 0.043 0.000 2.565 345 S HA 0.742 5.211 4.470 -0.001 0.000 0.290 345 S C -0.357 174.303 174.600 0.100 0.000 1.150 345 S CA -0.569 57.569 58.200 -0.104 0.000 1.058 345 S CB 1.135 64.190 63.200 -0.241 0.000 1.032 345 S HN 0.533 nan 8.310 nan 0.000 0.510 346 F N 1.069 121.084 119.950 0.108 0.000 2.362 346 F HA 0.715 5.242 4.527 -0.001 0.000 0.311 346 F C -2.475 173.195 175.800 -0.216 0.000 1.161 346 F CA -2.990 54.904 58.000 -0.176 0.000 1.085 346 F CB -1.563 37.242 39.000 -0.324 0.000 1.311 346 F HN 0.245 nan 8.300 nan 0.000 0.524 347 P HA 0.173 nan 4.420 nan 0.000 0.269 347 P C -0.032 177.246 177.300 -0.037 0.000 1.215 347 P CA 0.118 63.142 63.100 -0.127 0.000 0.780 347 P CB 0.799 32.340 31.700 -0.266 0.000 0.898 348 A N 1.593 124.387 122.820 -0.043 0.000 2.119 348 A HA -0.004 4.316 4.320 -0.001 0.000 0.216 348 A C 0.499 178.005 177.584 -0.129 0.000 1.152 348 A CA 1.055 53.042 52.037 -0.083 0.000 0.708 348 A CB -0.339 18.615 19.000 -0.076 0.000 0.805 348 A HN 0.510 nan 8.150 nan 0.000 0.460 349 D N -2.145 118.213 120.400 -0.070 0.000 2.340 349 D HA 0.364 5.003 4.640 -0.001 0.000 0.240 349 D C -0.595 175.718 176.300 0.022 0.000 1.001 349 D CA -0.463 53.488 54.000 -0.081 0.000 0.888 349 D CB 0.806 41.618 40.800 0.021 0.000 1.310 349 D HN 0.381 nan 8.370 nan 0.000 0.474 350 W N 0.000 121.388 121.300 0.146 0.000 2.388 350 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 350 W CA 0.000 57.358 57.345 0.022 0.000 1.226 350 W CB 0.000 29.413 29.460 -0.078 0.000 1.126 350 W HN 0.000 nan 8.180 nan 0.000 0.535