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 3a12_1_A DATA FIRST_RESID 8 DATA SEQUENCE IYDYYVDKGY EPSKKRDIIA VFRVTPAEGY TIEQAAGAVA AESSTGTWTT DATA SEQUENCE LYPWYEQERW ADLSAKAYDF HDMGDGSWIV RIAYPFHAFE EANLPGLLAS DATA SEQUENCE IAGNIFGMKR VKGLRLEDLY FPEKLIREFD GPAFGIEGVR KMLEIKDRPI DATA SEQUENCE YGVVPKPKVG YSPEEFEKLA YDLLSNGADY MXDDENLTSP WYNRFEERAE DATA SEQUENCE IMAKIIDKVE NETGEKKTWF ANITADLLEM EQRLEVLADL GLKHAMVDVV DATA SEQUENCE ITGWGALRYI RDLAADYGLA IHGHRAMHAA FTRNPYHGIS MFVLAKLYRL DATA SEQUENCE IGIDQLHVGT AGAGKLEGGK WDVIQNARIL RESHYKPDEN DVFHLEQKFY DATA SEQUENCE SIKAAFPTSS GGLHPGNIQP VIEALGTDIV LQLGGGTLGH PDGPAAGARA DATA SEQUENCE VRQAIDAIMQ GIPLDEYAKT HKELARALEK WGHVTPV 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 8 I HA 0.000 nan 4.170 nan 0.000 0.288 8 I C 0.000 176.155 176.117 0.064 0.000 1.063 8 I CA 0.000 61.262 61.300 -0.064 0.000 1.566 8 I CB 0.000 37.881 38.000 -0.198 0.000 1.214 9 Y N 1.507 121.944 120.300 0.229 0.000 2.482 9 Y HA 0.356 4.906 4.550 0.001 0.000 0.270 9 Y C 2.386 178.491 175.900 0.343 0.000 1.152 9 Y CA 0.726 59.010 58.100 0.307 0.000 1.292 9 Y CB -0.789 37.775 38.460 0.175 0.000 1.070 9 Y HN 0.589 nan 8.280 nan 0.000 0.528 10 D N -0.679 119.939 120.400 0.364 0.000 2.218 10 D HA -0.285 4.355 4.640 0.001 0.000 0.204 10 D C 1.767 178.200 176.300 0.222 0.000 0.976 10 D CA 1.214 55.363 54.000 0.249 0.000 0.853 10 D CB -1.013 39.884 40.800 0.162 0.000 0.939 10 D HN 0.530 nan 8.370 nan 0.000 0.481 11 Y N -0.447 119.913 120.300 0.100 0.000 2.384 11 Y HA -0.116 4.434 4.550 0.001 0.000 0.289 11 Y C 1.183 176.940 175.900 -0.237 0.000 1.152 11 Y CA 1.386 59.423 58.100 -0.104 0.000 1.258 11 Y CB -0.171 38.169 38.460 -0.201 0.000 0.979 11 Y HN 0.378 nan 8.280 nan 0.000 0.549 12 Y N -1.047 119.303 120.300 0.083 0.000 2.468 12 Y HA 0.270 4.821 4.550 0.001 0.000 0.268 12 Y C 0.057 175.929 175.900 -0.046 0.000 1.177 12 Y CA -0.391 57.686 58.100 -0.039 0.000 1.265 12 Y CB 0.213 38.698 38.460 0.042 0.000 1.103 12 Y HN -0.247 nan 8.280 nan 0.000 0.522 13 V N 1.265 121.236 119.914 0.095 0.000 2.370 13 V HA 0.263 4.384 4.120 0.001 0.000 0.283 13 V C -0.703 175.417 176.094 0.042 0.000 1.023 13 V CA -0.550 61.824 62.300 0.123 0.000 0.857 13 V CB 1.554 33.464 31.823 0.144 0.000 0.985 13 V HN 0.072 nan 8.190 nan 0.000 0.443 14 D N 3.599 124.060 120.400 0.101 0.000 2.381 14 D HA 0.253 4.893 4.640 0.001 0.000 0.245 14 D C 0.677 177.097 176.300 0.201 0.000 1.297 14 D CA -0.466 53.581 54.000 0.078 0.000 0.931 14 D CB 1.231 42.025 40.800 -0.011 0.000 1.334 14 D HN 0.405 nan 8.370 nan 0.000 0.535 15 K N 0.531 121.031 120.400 0.166 0.000 2.442 15 K HA 0.036 4.356 4.320 0.001 0.000 0.198 15 K C 1.780 178.489 176.600 0.183 0.000 1.042 15 K CA 0.863 57.273 56.287 0.204 0.000 0.958 15 K CB 0.357 32.907 32.500 0.082 0.000 0.766 15 K HN 0.374 nan 8.250 nan 0.000 0.474 16 G N 0.161 109.045 108.800 0.140 0.000 2.494 16 G HA2 -0.198 3.762 3.960 0.001 0.000 0.216 16 G HA3 -0.198 3.762 3.960 0.001 0.000 0.216 16 G C 0.143 175.116 174.900 0.121 0.000 1.140 16 G CA -0.115 45.048 45.100 0.106 0.000 0.801 16 G HN 0.225 nan 8.290 nan 0.000 0.536 17 Y N 2.216 122.534 120.300 0.029 0.000 2.717 17 Y HA 0.354 4.904 4.550 0.001 0.000 0.330 17 Y C 0.307 176.140 175.900 -0.113 0.000 1.217 17 Y CA -0.063 58.009 58.100 -0.046 0.000 1.506 17 Y CB 0.198 38.617 38.460 -0.069 0.000 1.268 17 Y HN 0.179 nan 8.280 nan 0.000 0.561 18 E N 7.957 127.669 120.200 -0.813 0.000 2.129 18 E HA 0.422 4.773 4.350 0.001 0.000 0.268 18 E C -2.929 172.976 176.600 -1.158 0.000 0.900 18 E CA -2.419 53.537 56.400 -0.741 0.000 0.755 18 E CB 0.368 29.842 29.700 -0.378 0.000 1.117 18 E HN 0.536 nan 8.360 nan 0.000 0.410 19 P HA 0.154 nan 4.420 nan 0.000 0.271 19 P C -0.030 177.087 177.300 -0.305 0.000 1.218 19 P CA -0.112 62.624 63.100 -0.606 0.000 0.780 19 P CB 1.397 32.847 31.700 -0.416 0.000 0.901 20 S N 1.954 117.592 115.700 -0.103 0.000 2.465 20 S HA 0.126 4.596 4.470 0.001 0.000 0.279 20 S C 1.098 175.755 174.600 0.096 0.000 1.201 20 S CA -0.570 57.631 58.200 0.001 0.000 1.053 20 S CB 0.050 63.291 63.200 0.068 0.000 0.953 20 S HN 0.266 nan 8.310 nan 0.000 0.488 21 K N 3.161 123.605 120.400 0.074 0.000 2.362 21 K HA 0.019 4.339 4.320 0.001 0.000 0.200 21 K C 1.417 178.190 176.600 0.288 0.000 1.046 21 K CA 0.719 57.102 56.287 0.159 0.000 0.952 21 K CB 0.060 32.608 32.500 0.081 0.000 0.753 21 K HN 0.449 nan 8.250 nan 0.000 0.466 22 K N 0.317 120.838 120.400 0.201 0.000 2.334 22 K HA 0.079 4.399 4.320 0.001 0.000 0.195 22 K C 1.570 178.314 176.600 0.239 0.000 1.045 22 K CA 0.627 57.022 56.287 0.180 0.000 1.004 22 K CB 0.501 33.073 32.500 0.120 0.000 0.837 22 K HN 0.120 nan 8.250 nan 0.000 0.510 23 R N 0.043 120.725 120.500 0.303 0.000 2.373 23 R HA 0.143 4.484 4.340 0.001 0.000 0.221 23 R C -0.367 176.213 176.300 0.466 0.000 0.893 23 R CA -0.019 56.356 56.100 0.459 0.000 1.049 23 R CB 0.804 31.276 30.300 0.287 0.000 1.119 23 R HN -0.047 nan 8.270 nan 0.000 0.535 24 D N 0.776 121.412 120.400 0.392 0.000 2.278 24 D HA 0.268 4.908 4.640 0.001 0.000 0.245 24 D C -0.542 176.041 176.300 0.470 0.000 1.052 24 D CA -0.545 53.695 54.000 0.400 0.000 0.834 24 D CB 1.947 42.950 40.800 0.339 0.000 1.194 24 D HN -0.173 nan 8.370 nan 0.000 0.481 25 I N 2.546 123.400 120.570 0.473 0.000 2.474 25 I HA 0.151 4.322 4.170 0.001 0.000 0.287 25 I C 0.135 176.594 176.117 0.570 0.000 1.048 25 I CA -0.213 61.372 61.300 0.476 0.000 1.383 25 I CB 0.612 38.820 38.000 0.346 0.000 1.412 25 I HN 0.131 nan 8.210 nan 0.000 0.531 26 I N 5.502 126.401 120.570 0.549 0.000 2.389 26 I HA 0.537 4.707 4.170 0.001 0.000 0.288 26 I C 0.049 176.363 176.117 0.327 0.000 0.999 26 I CA -0.743 60.842 61.300 0.476 0.000 1.129 26 I CB 1.317 39.562 38.000 0.408 0.000 1.288 26 I HN 0.577 nan 8.210 nan 0.000 0.444 27 A N 6.827 129.832 122.820 0.308 0.000 2.276 27 A HA 0.667 4.987 4.320 0.001 0.000 0.316 27 A C -0.343 177.153 177.584 -0.147 0.000 1.229 27 A CA -0.489 51.538 52.037 -0.018 0.000 0.851 27 A CB 0.889 19.837 19.000 -0.088 0.000 1.165 27 A HN 0.459 nan 8.150 nan 0.000 0.513 28 V N 3.321 123.092 119.914 -0.239 0.000 2.364 28 V HA 0.399 4.519 4.120 0.001 0.000 0.272 28 V C -0.791 175.134 176.094 -0.283 0.000 1.036 28 V CA -0.001 62.204 62.300 -0.158 0.000 0.880 28 V CB -0.067 31.730 31.823 -0.044 0.000 0.991 28 V HN 0.671 nan 8.190 nan 0.000 0.460 29 F N 3.323 123.299 119.950 0.044 0.000 2.480 29 F HA 0.585 5.113 4.527 0.001 0.000 0.329 29 F C 0.497 176.358 175.800 0.102 0.000 1.091 29 F CA -0.832 57.207 58.000 0.065 0.000 0.972 29 F CB 1.763 40.774 39.000 0.017 0.000 1.150 29 F HN 0.311 nan 8.300 nan 0.000 0.467 30 R N 2.874 123.587 120.500 0.356 0.000 2.205 30 R HA 0.590 4.930 4.340 0.001 0.000 0.342 30 R C -1.668 174.836 176.300 0.340 0.000 1.058 30 R CA -0.262 56.035 56.100 0.329 0.000 0.904 30 R CB 0.384 30.870 30.300 0.311 0.000 1.089 30 R HN 0.538 nan 8.270 nan 0.000 0.471 31 V N 3.728 123.833 119.914 0.318 0.000 2.427 31 V HA 0.341 4.461 4.120 0.001 0.000 0.286 31 V C -0.008 176.282 176.094 0.326 0.000 1.034 31 V CA -0.583 61.873 62.300 0.259 0.000 0.893 31 V CB 1.891 33.805 31.823 0.152 0.000 0.982 31 V HN 0.721 nan 8.190 nan 0.000 0.452 32 T N 6.891 121.610 114.554 0.275 0.000 2.912 32 T HA 0.389 4.739 4.350 0.001 0.000 0.326 32 T C -2.661 172.155 174.700 0.194 0.000 1.080 32 T CA -1.161 61.098 62.100 0.264 0.000 1.000 32 T CB 1.549 70.543 68.868 0.209 0.000 1.008 32 T HN 0.414 nan 8.240 nan 0.000 0.473 33 P HA 0.291 nan 4.420 nan 0.000 0.269 33 P C -0.277 177.116 177.300 0.155 0.000 1.215 33 P CA -0.347 62.840 63.100 0.146 0.000 0.780 33 P CB 0.455 32.251 31.700 0.159 0.000 0.898 34 A N 1.661 124.569 122.820 0.147 0.000 2.366 34 A HA 0.136 4.457 4.320 0.001 0.000 0.250 34 A C 0.413 178.142 177.584 0.242 0.000 1.099 34 A CA -0.083 52.062 52.037 0.180 0.000 0.794 34 A CB -0.424 18.681 19.000 0.175 0.000 1.056 34 A HN 0.509 nan 8.150 nan 0.000 0.499 35 E N -0.014 120.290 120.200 0.174 0.000 2.498 35 E HA 0.342 4.692 4.350 0.001 0.000 0.252 35 E C 0.979 177.633 176.600 0.090 0.000 1.025 35 E CA 1.611 58.082 56.400 0.118 0.000 0.938 35 E CB -0.569 29.176 29.700 0.075 0.000 0.947 35 E HN 1.689 nan 8.360 nan 0.000 0.478 36 G N 3.465 112.278 108.800 0.022 0.000 2.130 36 G HA2 -0.252 3.709 3.960 0.001 0.000 0.216 36 G HA3 -0.252 3.709 3.960 0.001 0.000 0.216 36 G C -0.706 173.978 174.900 -0.360 0.000 0.999 36 G CA 0.054 45.062 45.100 -0.155 0.000 0.686 36 G HN 0.420 nan 8.290 nan 0.000 0.515 37 Y N 0.363 120.684 120.300 0.036 0.000 2.477 37 Y HA 0.625 5.175 4.550 0.001 0.000 0.347 37 Y C 0.951 176.854 175.900 0.006 0.000 0.981 37 Y CA -0.193 57.924 58.100 0.027 0.000 1.033 37 Y CB 1.820 40.301 38.460 0.035 0.000 1.245 37 Y HN 0.321 nan 8.280 nan 0.000 0.455 38 T N -1.023 113.611 114.554 0.132 0.000 2.849 38 T HA 0.180 4.530 4.350 0.001 0.000 0.284 38 T C 0.964 175.620 174.700 -0.072 0.000 1.004 38 T CA -0.511 61.587 62.100 -0.005 0.000 1.021 38 T CB 0.982 69.826 68.868 -0.039 0.000 1.013 38 T HN 0.616 nan 8.240 nan 0.000 0.527 39 I N 0.649 121.031 120.570 -0.312 0.000 2.394 39 I HA -0.033 4.138 4.170 0.001 0.000 0.251 39 I C 2.082 178.139 176.117 -0.100 0.000 1.136 39 I CA 1.455 62.529 61.300 -0.378 0.000 1.425 39 I CB -0.733 36.606 38.000 -1.101 0.000 1.079 39 I HN 0.743 nan 8.210 nan 0.000 0.425 40 E N 0.235 120.361 120.200 -0.124 0.000 2.077 40 E HA -0.227 4.123 4.350 0.001 0.000 0.193 40 E C 2.198 178.836 176.600 0.063 0.000 0.989 40 E CA 1.417 57.806 56.400 -0.018 0.000 0.800 40 E CB -0.312 29.309 29.700 -0.132 0.000 0.746 40 E HN 0.610 nan 8.360 nan 0.000 0.452 41 Q N -0.257 119.580 119.800 0.061 0.000 2.119 41 Q HA -0.018 4.322 4.340 0.001 0.000 0.201 41 Q C 2.124 178.156 176.000 0.053 0.000 0.972 41 Q CA 1.260 57.139 55.803 0.126 0.000 0.847 41 Q CB -0.085 28.789 28.738 0.226 0.000 0.903 41 Q HN 0.293 nan 8.270 nan 0.000 0.433 42 A N 1.033 123.855 122.820 0.003 0.000 1.898 42 A HA 0.050 4.370 4.320 0.001 0.000 0.214 42 A C 2.308 179.822 177.584 -0.116 0.000 1.183 42 A CA 1.162 53.150 52.037 -0.082 0.000 0.622 42 A CB -0.674 18.297 19.000 -0.047 0.000 0.824 42 A HN 0.349 nan 8.150 nan 0.000 0.444 43 A N -0.196 122.597 122.820 -0.045 0.000 1.940 43 A HA 0.065 4.386 4.320 0.001 0.000 0.219 43 A C 2.375 179.913 177.584 -0.077 0.000 1.176 43 A CA 2.029 54.027 52.037 -0.066 0.000 0.631 43 A CB -1.394 17.633 19.000 0.044 0.000 0.814 43 A HN 0.720 nan 8.150 nan 0.000 0.446 44 G N -0.570 108.230 108.800 -0.000 0.000 2.421 44 G HA2 -0.015 3.945 3.960 0.001 0.000 0.216 44 G HA3 -0.015 3.945 3.960 0.001 0.000 0.216 44 G C 1.749 176.506 174.900 -0.238 0.000 1.171 44 G CA 1.492 46.613 45.100 0.035 0.000 0.775 44 G HN 0.821 nan 8.290 nan 0.000 0.543 45 A N 0.026 122.572 122.820 -0.456 0.000 1.898 45 A HA 0.119 4.439 4.320 0.001 0.000 0.216 45 A C 2.606 179.801 177.584 -0.648 0.000 1.181 45 A CA 1.741 53.181 52.037 -0.995 0.000 0.620 45 A CB -0.578 17.942 19.000 -0.799 0.000 0.819 45 A HN 0.253 nan 8.150 nan 0.000 0.442 46 V N -0.043 119.601 119.914 -0.450 0.000 2.295 46 V HA -0.267 3.853 4.120 0.001 0.000 0.246 46 V C 3.063 178.943 176.094 -0.356 0.000 1.049 46 V CA 1.997 64.030 62.300 -0.444 0.000 1.024 46 V CB -1.293 30.204 31.823 -0.542 0.000 0.648 46 V HN 0.619 nan 8.190 nan 0.000 0.447 47 A N 0.022 122.666 122.820 -0.295 0.000 1.858 47 A HA -0.145 4.175 4.320 0.001 0.000 0.216 47 A C 2.455 179.790 177.584 -0.415 0.000 1.190 47 A CA 2.324 54.221 52.037 -0.234 0.000 0.617 47 A CB -0.981 17.949 19.000 -0.116 0.000 0.827 47 A HN 0.574 nan 8.150 nan 0.000 0.443 48 A N -0.303 122.088 122.820 -0.715 0.000 1.851 48 A HA -0.195 4.126 4.320 0.001 0.000 0.216 48 A C 1.862 179.184 177.584 -0.436 0.000 1.195 48 A CA 1.771 53.207 52.037 -1.001 0.000 0.622 48 A CB -0.573 18.019 19.000 -0.681 0.000 0.831 48 A HN 0.488 nan 8.150 nan 0.000 0.444 49 E N 0.391 120.393 120.200 -0.329 0.000 2.418 49 E HA -0.075 4.276 4.350 0.001 0.000 0.197 49 E C 1.854 178.395 176.600 -0.098 0.000 1.026 49 E CA 1.074 57.380 56.400 -0.158 0.000 0.862 49 E CB -0.255 29.350 29.700 -0.159 0.000 0.799 49 E HN 0.750 nan 8.360 nan 0.000 0.518 50 S N -0.800 114.847 115.700 -0.088 0.000 2.556 50 S HA 0.109 4.579 4.470 0.001 0.000 0.216 50 S C 1.403 176.093 174.600 0.150 0.000 0.970 50 S CA 0.373 58.602 58.200 0.048 0.000 0.912 50 S CB 0.266 63.547 63.200 0.135 0.000 0.790 50 S HN 0.179 nan 8.310 nan 0.000 0.504 51 S N 1.609 117.336 115.700 0.044 0.000 4.167 51 S HA 0.165 4.635 4.470 0.001 0.000 0.168 51 S C 1.342 175.929 174.600 -0.022 0.000 1.032 51 S CA 0.551 58.773 58.200 0.036 0.000 1.146 51 S CB -0.233 63.011 63.200 0.072 0.000 1.888 51 S HN 0.455 nan 8.310 nan 0.000 0.844 52 T N -0.142 114.402 114.554 -0.016 0.000 3.023 52 T HA 0.477 4.827 4.350 0.001 0.000 0.253 52 T C 1.092 175.943 174.700 0.253 0.000 1.038 52 T CA 0.398 62.546 62.100 0.080 0.000 0.962 52 T CB -0.279 68.530 68.868 -0.098 0.000 1.018 52 T HN 0.766 nan 8.240 nan 0.000 0.521 53 G N 0.518 109.378 108.800 0.101 0.000 2.611 53 G HA2 0.479 4.440 3.960 0.001 0.000 0.273 53 G HA3 0.479 4.440 3.960 0.001 0.000 0.273 53 G C -0.683 174.352 174.900 0.225 0.000 1.305 53 G CA 0.004 45.230 45.100 0.210 0.000 1.010 53 G HN 0.462 nan 8.290 nan 0.000 0.509 54 T N -1.473 113.243 114.554 0.269 0.000 2.830 54 T HA 0.316 4.666 4.350 0.001 0.000 0.322 54 T C 0.247 175.012 174.700 0.109 0.000 1.501 54 T CA -0.316 61.886 62.100 0.169 0.000 1.036 54 T CB 0.781 69.661 68.868 0.020 0.000 1.379 54 T HN 0.764 nan 8.240 nan 0.000 0.493 55 W N 2.617 123.949 121.300 0.054 0.000 2.800 55 W HA 0.312 4.972 4.660 0.001 0.000 0.249 55 W C 0.178 176.613 176.519 -0.141 0.000 1.294 55 W CA 0.473 57.773 57.345 -0.075 0.000 1.402 55 W CB -0.693 28.793 29.460 0.042 0.000 1.126 55 W HN 0.643 nan 8.180 nan 0.000 0.652 56 T N 0.524 114.665 114.554 -0.689 0.000 2.883 56 T HA 0.520 4.870 4.350 0.001 0.000 0.296 56 T C 0.038 174.500 174.700 -0.395 0.000 1.117 56 T CA 0.167 61.865 62.100 -0.671 0.000 1.006 56 T CB 1.264 69.379 68.868 -1.255 0.000 1.191 56 T HN 0.059 nan 8.240 nan 0.000 0.508 57 T N 2.101 116.488 114.554 -0.279 0.000 2.853 57 T HA 0.578 4.929 4.350 0.001 0.000 0.298 57 T C 0.393 174.983 174.700 -0.183 0.000 0.978 57 T CA 0.510 62.497 62.100 -0.189 0.000 1.152 57 T CB -0.669 68.116 68.868 -0.139 0.000 0.914 57 T HN 1.019 nan 8.240 nan 0.000 0.539 58 L N 1.216 122.357 121.223 -0.137 0.000 2.376 58 L HA 0.962 5.302 4.340 0.001 0.000 0.267 58 L C 0.483 177.343 176.870 -0.017 0.000 1.035 58 L CA -1.212 53.591 54.840 -0.062 0.000 0.800 58 L CB -0.302 41.765 42.059 0.013 0.000 1.290 58 L HN 1.262 nan 8.230 nan 0.000 0.462 59 Y N -0.833 119.514 120.300 0.078 0.000 2.316 59 Y HA 0.600 5.150 4.550 0.001 0.000 0.331 59 Y C -2.080 173.904 175.900 0.139 0.000 1.083 59 Y CA -2.995 55.154 58.100 0.081 0.000 1.206 59 Y CB -0.026 38.482 38.460 0.080 0.000 1.195 59 Y HN 0.733 nan 8.280 nan 0.000 0.497 60 P HA 0.039 nan 4.420 nan 0.000 0.268 60 P C 0.433 177.579 177.300 -0.256 0.000 1.485 60 P CA 0.393 63.249 63.100 -0.407 0.000 1.102 60 P CB -0.421 31.056 31.700 -0.372 0.000 1.501 61 W N 3.452 124.567 121.300 -0.307 0.000 3.005 61 W HA 0.241 4.902 4.660 0.001 0.000 0.374 61 W C -0.960 175.531 176.519 -0.047 0.000 1.076 61 W CA -0.549 56.730 57.345 -0.110 0.000 1.794 61 W CB -0.858 28.610 29.460 0.014 0.000 1.113 61 W HN 0.174 nan 8.180 nan 0.000 0.584 62 Y N -0.801 119.154 120.300 -0.575 0.000 2.605 62 Y HA 0.607 5.157 4.550 0.001 0.000 0.343 62 Y C -0.119 175.585 175.900 -0.327 0.000 1.036 62 Y CA -2.303 55.441 58.100 -0.594 0.000 1.065 62 Y CB 0.360 38.224 38.460 -0.993 0.000 1.288 62 Y HN -0.077 nan 8.280 nan 0.000 0.481 63 E N 1.559 121.713 120.200 -0.076 0.000 2.328 63 E HA -0.037 4.313 4.350 0.001 0.000 0.265 63 E C 0.309 176.942 176.600 0.054 0.000 1.057 63 E CA 0.102 56.471 56.400 -0.052 0.000 0.916 63 E CB 1.061 30.760 29.700 -0.001 0.000 0.993 63 E HN 0.865 nan 8.360 nan 0.000 0.446 64 Q N 3.301 123.063 119.800 -0.063 0.000 2.084 64 Q HA -0.226 4.115 4.340 0.001 0.000 0.202 64 Q C 2.217 178.345 176.000 0.214 0.000 0.978 64 Q CA 2.503 58.338 55.803 0.053 0.000 0.844 64 Q CB 0.017 28.705 28.738 -0.083 0.000 0.898 64 Q HN 0.776 nan 8.270 nan 0.000 0.426 65 E N 0.773 121.039 120.200 0.110 0.000 2.077 65 E HA -0.241 4.110 4.350 0.001 0.000 0.193 65 E C 1.786 178.450 176.600 0.106 0.000 0.989 65 E CA 1.467 57.927 56.400 0.101 0.000 0.800 65 E CB -0.644 29.084 29.700 0.048 0.000 0.746 65 E HN 0.405 nan 8.360 nan 0.000 0.452 66 R N -1.499 119.064 120.500 0.105 0.000 2.073 66 R HA -0.135 4.206 4.340 0.001 0.000 0.234 66 R C 2.331 178.678 176.300 0.078 0.000 1.134 66 R CA 1.869 58.013 56.100 0.073 0.000 0.952 66 R CB -0.578 29.756 30.300 0.056 0.000 0.850 66 R HN 0.657 nan 8.270 nan 0.000 0.433 67 W N 1.113 122.392 121.300 -0.034 0.000 2.317 67 W HA -0.281 4.380 4.660 0.001 0.000 0.318 67 W C 2.069 178.564 176.519 -0.040 0.000 1.227 67 W CA 2.656 59.957 57.345 -0.074 0.000 1.269 67 W CB -0.537 28.896 29.460 -0.045 0.000 1.155 67 W HN 0.239 nan 8.180 nan 0.000 0.484 68 A N -0.278 122.577 122.820 0.058 0.000 1.933 68 A HA -0.259 4.061 4.320 0.001 0.000 0.218 68 A C 1.676 179.141 177.584 -0.198 0.000 1.175 68 A CA 2.245 54.188 52.037 -0.157 0.000 0.628 68 A CB -1.283 17.816 19.000 0.164 0.000 0.814 68 A HN 0.463 nan 8.150 nan 0.000 0.444 69 D N -0.645 119.691 120.400 -0.106 0.000 2.264 69 D HA -0.039 4.601 4.640 0.001 0.000 0.208 69 D C 1.449 177.632 176.300 -0.195 0.000 0.966 69 D CA 0.765 54.708 54.000 -0.095 0.000 0.864 69 D CB -0.113 40.687 40.800 -0.000 0.000 0.933 69 D HN 0.430 nan 8.370 nan 0.000 0.499 70 L N -0.247 120.803 121.223 -0.290 0.000 2.640 70 L HA 0.239 4.579 4.340 0.001 0.000 0.230 70 L C 0.424 177.079 176.870 -0.358 0.000 1.123 70 L CA -0.188 54.422 54.840 -0.383 0.000 0.900 70 L CB 0.288 42.124 42.059 -0.371 0.000 1.146 70 L HN -0.132 nan 8.230 nan 0.000 0.484 71 S N 0.927 116.399 115.700 -0.379 0.000 2.545 71 S HA 0.526 4.996 4.470 0.001 0.000 0.275 71 S C 0.479 174.945 174.600 -0.225 0.000 1.299 71 S CA -0.640 57.384 58.200 -0.293 0.000 1.048 71 S CB 1.541 64.496 63.200 -0.408 0.000 0.938 71 S HN 0.266 nan 8.310 nan 0.000 0.496 72 A N 3.593 126.329 122.820 -0.140 0.000 2.332 72 A HA 0.552 4.873 4.320 0.001 0.000 0.258 72 A C -0.060 177.393 177.584 -0.219 0.000 1.087 72 A CA -0.306 51.531 52.037 -0.334 0.000 0.802 72 A CB 0.312 18.904 19.000 -0.681 0.000 1.042 72 A HN 0.592 nan 8.150 nan 0.000 0.489 73 K N 0.670 120.899 120.400 -0.284 0.000 2.507 73 K HA 0.530 4.850 4.320 0.001 0.000 0.252 73 K C -0.745 175.871 176.600 0.026 0.000 0.943 73 K CA -0.304 55.891 56.287 -0.152 0.000 0.808 73 K CB 1.835 34.147 32.500 -0.314 0.000 1.142 73 K HN 0.777 nan 8.250 nan 0.000 0.426 74 A N 3.460 126.311 122.820 0.053 0.000 2.396 74 A HA 0.305 4.626 4.320 0.001 0.000 0.279 74 A C 0.226 177.925 177.584 0.191 0.000 1.165 74 A CA -0.013 52.043 52.037 0.030 0.000 0.824 74 A CB -0.419 18.573 19.000 -0.014 0.000 1.100 74 A HN 0.826 nan 8.150 nan 0.000 0.516 75 Y N 0.152 120.500 120.300 0.080 0.000 2.452 75 Y HA 0.399 4.949 4.550 0.001 0.000 0.262 75 Y C 0.055 176.099 175.900 0.241 0.000 1.089 75 Y CA -0.280 57.946 58.100 0.210 0.000 1.262 75 Y CB 0.572 39.173 38.460 0.234 0.000 1.236 75 Y HN 0.463 nan 8.280 nan 0.000 0.512 76 D N 0.825 120.900 120.400 -0.542 0.000 2.629 76 D HA 0.312 4.952 4.640 0.001 0.000 0.250 76 D C -1.800 174.358 176.300 -0.237 0.000 1.126 76 D CA -0.422 53.441 54.000 -0.227 0.000 0.852 76 D CB 1.611 42.187 40.800 -0.374 0.000 1.335 76 D HN 0.096 nan 8.370 nan 0.000 0.518 77 F N 1.880 121.835 119.950 0.008 0.000 2.520 77 F HA 0.316 4.843 4.527 0.001 0.000 0.322 77 F C -0.088 175.865 175.800 0.256 0.000 1.103 77 F CA -0.979 57.090 58.000 0.116 0.000 0.926 77 F CB 1.968 40.995 39.000 0.044 0.000 1.154 77 F HN 0.374 nan 8.300 nan 0.000 0.453 78 H N 1.381 120.686 119.070 0.392 0.000 3.108 78 H HA 0.227 4.784 4.556 0.001 0.000 0.329 78 H C -1.272 174.151 175.328 0.158 0.000 0.978 78 H CA -0.847 55.337 56.048 0.227 0.000 1.413 78 H CB 1.001 30.788 29.762 0.041 0.000 1.670 78 H HN 0.557 nan 8.280 nan 0.000 0.512 79 D N 4.472 124.691 120.400 -0.303 0.000 2.450 79 D HA -0.041 4.599 4.640 0.001 0.000 0.247 79 D C 0.804 176.737 176.300 -0.611 0.000 1.162 79 D CA 0.113 53.642 54.000 -0.785 0.000 0.879 79 D CB 0.876 41.353 40.800 -0.538 0.000 1.163 79 D HN 0.552 nan 8.370 nan 0.000 0.472 80 M N 2.346 121.630 119.600 -0.527 0.000 2.510 80 M HA 0.170 4.651 4.480 0.001 0.000 0.256 80 M C 1.461 177.622 176.300 -0.233 0.000 1.132 80 M CA 0.732 55.892 55.300 -0.232 0.000 1.105 80 M CB -0.689 31.870 32.600 -0.068 0.000 1.375 80 M HN 0.719 nan 8.290 nan 0.000 0.477 81 G N 2.438 111.019 108.800 -0.366 0.000 2.149 81 G HA2 -0.213 3.748 3.960 0.001 0.000 0.235 81 G HA3 -0.213 3.748 3.960 0.001 0.000 0.235 81 G C -0.113 174.691 174.900 -0.159 0.000 1.018 81 G CA 0.616 45.563 45.100 -0.255 0.000 0.728 81 G HN 0.576 nan 8.290 nan 0.000 0.508 82 D N -2.275 118.032 120.400 -0.155 0.000 2.562 82 D HA 0.420 5.060 4.640 0.001 0.000 0.246 82 D C 1.513 177.771 176.300 -0.070 0.000 1.347 82 D CA 0.706 54.669 54.000 -0.061 0.000 0.800 82 D CB -0.339 40.487 40.800 0.043 0.000 1.111 82 D HN 1.493 nan 8.370 nan 0.000 0.508 83 G N 0.220 108.942 108.800 -0.131 0.000 2.176 83 G HA2 -0.163 3.797 3.960 0.001 0.000 0.232 83 G HA3 -0.163 3.797 3.960 0.001 0.000 0.232 83 G C 0.225 175.184 174.900 0.097 0.000 0.986 83 G CA 0.239 45.330 45.100 -0.015 0.000 0.643 83 G HN 1.046 nan 8.290 nan 0.000 0.522 84 S N -0.854 114.851 115.700 0.008 0.000 2.600 84 S HA 0.849 5.319 4.470 0.001 0.000 0.300 84 S C -0.765 173.880 174.600 0.075 0.000 1.087 84 S CA -0.754 57.584 58.200 0.231 0.000 0.965 84 S CB 2.342 65.751 63.200 0.348 0.000 1.089 84 S HN 0.595 nan 8.310 nan 0.000 0.496 85 W N 1.301 122.698 121.300 0.160 0.000 2.915 85 W HA 0.421 5.082 4.660 0.001 0.000 0.337 85 W C -1.004 175.591 176.519 0.126 0.000 1.102 85 W CA -0.996 56.432 57.345 0.139 0.000 1.224 85 W CB 1.912 31.463 29.460 0.151 0.000 1.416 85 W HN 0.546 nan 8.180 nan 0.000 0.503 86 I N 3.630 124.381 120.570 0.301 0.000 2.452 86 I HA 0.133 4.303 4.170 0.001 0.000 0.287 86 I C 0.111 176.293 176.117 0.108 0.000 1.079 86 I CA -0.321 61.079 61.300 0.167 0.000 1.387 86 I CB 0.085 38.087 38.000 0.004 0.000 1.404 86 I HN -0.099 nan 8.210 nan 0.000 0.522 87 V N 8.050 127.982 119.914 0.030 0.000 2.487 87 V HA 0.430 4.551 4.120 0.001 0.000 0.298 87 V C 0.255 176.249 176.094 -0.165 0.000 1.028 87 V CA -0.880 61.293 62.300 -0.212 0.000 0.860 87 V CB 2.144 33.785 31.823 -0.303 0.000 0.991 87 V HN 0.649 nan 8.190 nan 0.000 0.427 88 R N 5.036 125.316 120.500 -0.367 0.000 2.368 88 R HA 0.740 5.081 4.340 0.001 0.000 0.302 88 R C -1.083 175.039 176.300 -0.296 0.000 1.002 88 R CA -0.485 55.423 56.100 -0.321 0.000 0.929 88 R CB 1.696 31.687 30.300 -0.516 0.000 1.073 88 R HN 0.574 nan 8.270 nan 0.000 0.464 89 I N 1.585 122.200 120.570 0.075 0.000 2.498 89 I HA 0.415 4.586 4.170 0.001 0.000 0.290 89 I C -0.410 175.854 176.117 0.246 0.000 1.032 89 I CA -0.926 60.459 61.300 0.142 0.000 1.073 89 I CB 2.195 40.281 38.000 0.142 0.000 1.251 89 I HN 0.620 nan 8.210 nan 0.000 0.426 90 A N 6.303 129.216 122.820 0.155 0.000 2.304 90 A HA 0.794 5.114 4.320 0.001 0.000 0.323 90 A C -1.512 175.973 177.584 -0.164 0.000 1.195 90 A CA -0.266 51.877 52.037 0.177 0.000 0.826 90 A CB 0.489 19.641 19.000 0.254 0.000 1.184 90 A HN 0.629 nan 8.150 nan 0.000 0.496 91 Y N 2.653 123.084 120.300 0.218 0.000 2.376 91 Y HA 0.484 5.034 4.550 0.001 0.000 0.340 91 Y C -2.208 173.791 175.900 0.165 0.000 0.965 91 Y CA -2.520 55.682 58.100 0.169 0.000 1.078 91 Y CB 2.223 40.897 38.460 0.357 0.000 1.193 91 Y HN 0.506 nan 8.280 nan 0.000 0.452 92 P HA -0.001 nan 4.420 nan 0.000 0.275 92 P C 0.440 177.810 177.300 0.116 0.000 1.227 92 P CA -0.269 62.877 63.100 0.076 0.000 0.781 92 P CB 0.683 32.324 31.700 -0.098 0.000 0.906 93 F N 2.914 123.029 119.950 0.275 0.000 2.269 93 F HA -0.171 4.356 4.527 0.001 0.000 0.301 93 F C 1.836 177.771 175.800 0.226 0.000 1.082 93 F CA 1.276 59.436 58.000 0.266 0.000 1.360 93 F CB -1.833 37.261 39.000 0.156 0.000 1.041 93 F HN 0.415 nan 8.300 nan 0.000 0.512 94 H N -0.183 118.631 119.070 -0.427 0.000 2.543 94 H HA 0.462 5.019 4.556 0.001 0.000 0.269 94 H C 1.639 176.865 175.328 -0.170 0.000 1.005 94 H CA 0.502 56.422 56.048 -0.214 0.000 1.146 94 H CB -0.818 28.693 29.762 -0.418 0.000 1.353 94 H HN 0.414 nan 8.280 nan 0.000 0.595 95 A N 0.544 123.046 122.820 -0.531 0.000 2.119 95 A HA 0.151 4.471 4.320 0.001 0.000 0.216 95 A C 0.125 177.321 177.584 -0.647 0.000 1.152 95 A CA 0.101 51.723 52.037 -0.691 0.000 0.708 95 A CB -0.271 18.206 19.000 -0.871 0.000 0.805 95 A HN 0.194 nan 8.150 nan 0.000 0.460 96 F N -0.369 119.556 119.950 -0.041 0.000 2.492 96 F HA 0.417 4.944 4.527 0.001 0.000 0.327 96 F C 0.448 176.241 175.800 -0.011 0.000 1.079 96 F CA -1.362 56.619 58.000 -0.032 0.000 0.967 96 F CB 0.970 39.940 39.000 -0.050 0.000 1.169 96 F HN 0.116 nan 8.300 nan 0.000 0.472 97 E N 1.852 122.151 120.200 0.165 0.000 2.414 97 E HA 0.011 4.361 4.350 0.001 0.000 0.263 97 E C -0.588 176.044 176.600 0.054 0.000 1.000 97 E CA -0.254 56.195 56.400 0.083 0.000 0.914 97 E CB 0.517 30.246 29.700 0.047 0.000 0.948 97 E HN 0.596 nan 8.360 nan 0.000 0.444 98 E N 2.369 122.581 120.200 0.021 0.000 2.384 98 E HA 0.172 4.523 4.350 0.001 0.000 0.266 98 E C 0.128 176.663 176.600 -0.108 0.000 1.012 98 E CA 0.499 56.871 56.400 -0.046 0.000 0.901 98 E CB 0.718 30.392 29.700 -0.042 0.000 0.967 98 E HN 0.707 nan 8.360 nan 0.000 0.435 99 A N 3.816 126.514 122.820 -0.204 0.000 2.791 99 A HA -0.215 4.106 4.320 0.001 0.000 0.292 99 A C 0.012 177.487 177.584 -0.182 0.000 1.487 99 A CA 0.867 52.740 52.037 -0.273 0.000 0.760 99 A CB -1.707 17.153 19.000 -0.233 0.000 1.031 99 A HN 0.517 nan 8.150 nan 0.000 0.503 100 N N -0.401 118.212 118.700 -0.144 0.000 2.762 100 N HA 0.396 5.137 4.740 0.001 0.000 0.252 100 N C 0.391 175.850 175.510 -0.086 0.000 1.269 100 N CA -0.179 52.824 53.050 -0.078 0.000 0.799 100 N CB 0.648 39.116 38.487 -0.031 0.000 1.173 100 N HN 0.419 nan 8.380 nan 0.000 0.516 101 L N 4.765 125.950 121.223 -0.064 0.000 2.056 101 L HA 0.260 4.600 4.340 0.001 0.000 0.207 101 L C -1.012 175.786 176.870 -0.121 0.000 1.078 101 L CA 1.874 56.680 54.840 -0.058 0.000 0.749 101 L CB -0.861 41.249 42.059 0.086 0.000 0.901 101 L HN 0.314 nan 8.230 nan 0.000 0.433 102 P HA -0.123 nan 4.420 nan 0.000 0.216 102 P C 1.621 178.890 177.300 -0.051 0.000 1.153 102 P CA 1.891 64.969 63.100 -0.037 0.000 0.858 102 P CB -0.407 31.331 31.700 0.062 0.000 0.789 103 G N -0.231 108.552 108.800 -0.028 0.000 2.408 103 G HA2 -0.228 3.733 3.960 0.001 0.000 0.217 103 G HA3 -0.228 3.733 3.960 0.001 0.000 0.217 103 G C 1.435 176.329 174.900 -0.011 0.000 1.150 103 G CA 0.459 45.561 45.100 0.003 0.000 0.776 103 G HN 0.215 nan 8.290 nan 0.000 0.542 104 L N 0.276 121.426 121.223 -0.122 0.000 2.017 104 L HA 0.061 4.401 4.340 0.001 0.000 0.208 104 L C 2.502 179.217 176.870 -0.259 0.000 1.073 104 L CA 1.375 56.019 54.840 -0.327 0.000 0.745 104 L CB -0.751 40.998 42.059 -0.516 0.000 0.894 104 L HN 0.089 nan 8.230 nan 0.000 0.432 105 L N 0.257 121.333 121.223 -0.246 0.000 2.127 105 L HA -0.138 4.202 4.340 0.001 0.000 0.211 105 L C 2.709 179.513 176.870 -0.111 0.000 1.089 105 L CA 1.907 56.602 54.840 -0.243 0.000 0.757 105 L CB -1.853 39.960 42.059 -0.409 0.000 0.899 105 L HN 0.420 nan 8.230 nan 0.000 0.434 106 A N -1.980 120.804 122.820 -0.060 0.000 2.019 106 A HA -0.159 4.161 4.320 0.001 0.000 0.219 106 A C 2.502 180.097 177.584 0.019 0.000 1.164 106 A CA 1.912 53.950 52.037 0.002 0.000 0.644 106 A CB -0.425 18.590 19.000 0.024 0.000 0.805 106 A HN 0.451 nan 8.150 nan 0.000 0.449 107 S N -0.235 115.481 115.700 0.027 0.000 2.341 107 S HA -0.033 4.437 4.470 0.001 0.000 0.216 107 S C 1.630 176.233 174.600 0.005 0.000 1.034 107 S CA 1.309 59.546 58.200 0.062 0.000 0.964 107 S CB -0.356 62.979 63.200 0.224 0.000 0.882 107 S HN 0.761 nan 8.310 nan 0.000 0.469 108 I N -0.580 119.952 120.570 -0.063 0.000 3.793 108 I HA 0.488 4.659 4.170 0.001 0.000 0.315 108 I C 0.837 176.984 176.117 0.049 0.000 1.275 108 I CA -0.212 61.076 61.300 -0.021 0.000 1.214 108 I CB -0.135 37.757 38.000 -0.181 0.000 1.018 108 I HN 0.128 nan 8.210 nan 0.000 0.439 109 A N 0.104 122.931 122.820 0.012 0.000 2.843 109 A HA 0.832 5.152 4.320 0.001 0.000 0.248 109 A C 0.712 178.422 177.584 0.209 0.000 0.904 109 A CA 0.032 52.160 52.037 0.151 0.000 1.091 109 A CB -0.728 18.378 19.000 0.178 0.000 1.208 109 A HN 0.398 nan 8.150 nan 0.000 0.476 110 G N 0.008 108.835 108.800 0.044 0.000 3.306 110 G HA2 0.259 4.220 3.960 0.001 0.000 0.202 110 G HA3 0.259 4.220 3.960 0.001 0.000 0.202 110 G C 0.680 175.629 174.900 0.082 0.000 1.673 110 G CA 0.165 45.316 45.100 0.085 0.000 0.776 110 G HN 0.180 nan 8.290 nan 0.000 0.740 111 N N 1.175 119.893 118.700 0.029 0.000 2.272 111 N HA -0.131 4.610 4.740 0.001 0.000 0.185 111 N C 2.356 177.849 175.510 -0.028 0.000 1.014 111 N CA 1.324 54.389 53.050 0.025 0.000 0.870 111 N CB -0.466 38.029 38.487 0.014 0.000 0.975 111 N HN 0.597 nan 8.380 nan 0.000 0.433 112 I N -2.821 117.652 120.570 -0.161 0.000 2.423 112 I HA -0.190 3.980 4.170 0.001 0.000 0.254 112 I C 1.239 177.205 176.117 -0.252 0.000 1.151 112 I CA 1.248 62.374 61.300 -0.290 0.000 1.421 112 I CB -0.659 37.052 38.000 -0.480 0.000 1.079 112 I HN -0.191 nan 8.210 nan 0.000 0.431 113 F N 2.324 122.270 119.950 -0.007 0.000 2.451 113 F HA 0.105 4.633 4.527 0.001 0.000 0.299 113 F C 2.422 178.308 175.800 0.143 0.000 1.101 113 F CA 1.129 59.166 58.000 0.062 0.000 1.436 113 F CB -0.574 38.441 39.000 0.024 0.000 1.074 113 F HN 0.163 nan 8.300 nan 0.000 0.553 114 G N -0.985 107.939 108.800 0.207 0.000 3.126 114 G HA2 0.186 4.146 3.960 0.001 0.000 0.224 114 G HA3 0.186 4.146 3.960 0.001 0.000 0.224 114 G C 0.609 175.546 174.900 0.061 0.000 1.142 114 G CA -0.314 44.870 45.100 0.141 0.000 0.759 114 G HN 0.059 nan 8.290 nan 0.000 0.550 115 M N 0.684 120.297 119.600 0.021 0.000 2.228 115 M HA 0.184 4.665 4.480 0.001 0.000 0.351 115 M C 1.279 177.560 176.300 -0.032 0.000 1.233 115 M CA 0.116 55.395 55.300 -0.035 0.000 1.129 115 M CB 1.351 33.890 32.600 -0.103 0.000 1.604 115 M HN -0.026 nan 8.290 nan 0.000 0.457 116 K N 1.815 122.186 120.400 -0.048 0.000 2.097 116 K HA -0.152 4.168 4.320 0.001 0.000 0.206 116 K C 1.587 178.134 176.600 -0.088 0.000 1.049 116 K CA 1.398 57.659 56.287 -0.043 0.000 0.933 116 K CB -0.084 32.398 32.500 -0.030 0.000 0.717 116 K HN 0.616 nan 8.250 nan 0.000 0.442 117 R N 0.867 121.240 120.500 -0.212 0.000 2.323 117 R HA 0.027 4.367 4.340 0.001 0.000 0.198 117 R C 0.315 176.500 176.300 -0.193 0.000 0.988 117 R CA 0.114 55.974 56.100 -0.400 0.000 1.041 117 R CB -0.338 29.402 30.300 -0.934 0.000 0.926 117 R HN -0.044 nan 8.270 nan 0.000 0.476 118 V N -1.123 118.739 119.914 -0.088 0.000 2.513 118 V HA 0.353 4.473 4.120 0.001 0.000 0.299 118 V C 0.798 176.923 176.094 0.051 0.000 1.035 118 V CA -1.126 61.176 62.300 0.003 0.000 0.889 118 V CB 1.999 33.831 31.823 0.016 0.000 0.988 118 V HN 0.140 nan 8.190 nan 0.000 0.440 119 K N 3.643 124.092 120.400 0.082 0.000 2.186 119 K HA 0.397 4.717 4.320 0.001 0.000 0.202 119 K C 0.696 177.351 176.600 0.091 0.000 1.052 119 K CA 1.177 57.504 56.287 0.068 0.000 0.965 119 K CB 0.130 32.666 32.500 0.061 0.000 0.746 119 K HN 1.086 nan 8.250 nan 0.000 0.457 120 G N 0.628 109.541 108.800 0.188 0.000 2.706 120 G HA2 0.538 4.498 3.960 0.001 0.000 0.297 120 G HA3 0.538 4.498 3.960 0.001 0.000 0.297 120 G C -2.342 172.805 174.900 0.412 0.000 1.403 120 G CA -0.663 44.654 45.100 0.362 0.000 0.954 120 G HN 0.080 nan 8.290 nan 0.000 0.500 121 L N 1.127 122.692 121.223 0.571 0.000 2.482 121 L HA 0.714 5.054 4.340 0.001 0.000 0.269 121 L C -0.452 176.652 176.870 0.389 0.000 0.967 121 L CA -0.732 54.316 54.840 0.347 0.000 0.851 121 L CB 1.810 43.963 42.059 0.158 0.000 1.242 121 L HN 0.603 nan 8.230 nan 0.000 0.404 122 R N 4.458 125.202 120.500 0.407 0.000 2.480 122 R HA 0.563 4.904 4.340 0.001 0.000 0.306 122 R C -1.542 175.005 176.300 0.412 0.000 0.958 122 R CA -0.930 55.401 56.100 0.385 0.000 0.861 122 R CB 1.555 32.005 30.300 0.250 0.000 1.171 122 R HN 0.665 nan 8.270 nan 0.000 0.445 123 L N 4.839 126.296 121.223 0.390 0.000 2.325 123 L HA 0.201 4.542 4.340 0.001 0.000 0.284 123 L C 0.600 177.504 176.870 0.057 0.000 1.089 123 L CA 0.580 55.470 54.840 0.084 0.000 0.836 123 L CB 1.021 43.136 42.059 0.093 0.000 1.184 123 L HN 0.719 nan 8.230 nan 0.000 0.444 124 E N 2.364 122.565 120.200 0.001 0.000 2.276 124 E HA 0.118 4.468 4.350 0.001 0.000 0.193 124 E C -0.282 176.389 176.600 0.118 0.000 0.983 124 E CA 0.367 56.801 56.400 0.057 0.000 0.861 124 E CB 0.463 30.210 29.700 0.078 0.000 0.817 124 E HN 0.675 nan 8.360 nan 0.000 0.485 125 D N -0.844 119.584 120.400 0.047 0.000 2.685 125 D HA 0.318 4.959 4.640 0.001 0.000 0.236 125 D C -1.639 174.650 176.300 -0.017 0.000 1.233 125 D CA -0.435 53.648 54.000 0.138 0.000 0.760 125 D CB 1.305 42.241 40.800 0.227 0.000 1.410 125 D HN -0.142 nan 8.370 nan 0.000 0.439 126 L N 3.090 124.278 121.223 -0.058 0.000 2.372 126 L HA 0.375 4.716 4.340 0.001 0.000 0.274 126 L C -1.128 175.651 176.870 -0.151 0.000 0.988 126 L CA -1.046 53.695 54.840 -0.165 0.000 0.833 126 L CB 1.667 43.478 42.059 -0.414 0.000 1.236 126 L HN 0.431 nan 8.230 nan 0.000 0.410 127 Y N 4.555 124.828 120.300 -0.046 0.000 2.327 127 Y HA 0.457 5.007 4.550 0.001 0.000 0.336 127 Y C -1.107 174.919 175.900 0.209 0.000 1.035 127 Y CA -0.385 57.730 58.100 0.024 0.000 1.165 127 Y CB 0.593 39.122 38.460 0.115 0.000 1.181 127 Y HN 0.242 nan 8.280 nan 0.000 0.494 128 F N 8.212 127.704 119.950 -0.763 0.000 2.427 128 F HA 0.437 4.964 4.527 0.001 0.000 0.346 128 F C -2.100 173.130 175.800 -0.950 0.000 1.120 128 F CA -3.512 54.096 58.000 -0.652 0.000 1.033 128 F CB 1.115 39.895 39.000 -0.366 0.000 1.126 128 F HN 0.451 nan 8.300 nan 0.000 0.462 129 P HA 0.031 nan 4.420 nan 0.000 0.272 129 P C 0.784 177.994 177.300 -0.149 0.000 1.240 129 P CA -0.079 62.902 63.100 -0.200 0.000 0.791 129 P CB 1.095 32.808 31.700 0.023 0.000 0.978 130 E N 1.068 121.218 120.200 -0.083 0.000 2.130 130 E HA -0.285 4.065 4.350 0.001 0.000 0.196 130 E C 1.778 178.210 176.600 -0.280 0.000 0.998 130 E CA 1.659 57.925 56.400 -0.224 0.000 0.806 130 E CB -0.096 29.356 29.700 -0.413 0.000 0.738 130 E HN 0.291 nan 8.360 nan 0.000 0.459 131 K N 0.121 120.345 120.400 -0.293 0.000 2.044 131 K HA -0.196 4.124 4.320 0.001 0.000 0.210 131 K C 1.995 178.405 176.600 -0.317 0.000 1.049 131 K CA 1.391 57.457 56.287 -0.370 0.000 0.927 131 K CB -0.194 31.933 32.500 -0.621 0.000 0.713 131 K HN 0.089 nan 8.250 nan 0.000 0.443 132 L N 0.510 121.556 121.223 -0.296 0.000 2.072 132 L HA -0.064 4.276 4.340 0.001 0.000 0.205 132 L C 2.092 178.960 176.870 -0.005 0.000 1.079 132 L CA 0.987 55.664 54.840 -0.272 0.000 0.752 132 L CB -0.435 41.300 42.059 -0.541 0.000 0.906 132 L HN 0.234 nan 8.230 nan 0.000 0.436 133 I N -0.209 120.386 120.570 0.042 0.000 2.185 133 I HA -0.335 3.835 4.170 0.001 0.000 0.246 133 I C 2.394 178.617 176.117 0.177 0.000 1.088 133 I CA 1.567 62.974 61.300 0.178 0.000 1.347 133 I CB -0.970 37.092 38.000 0.104 0.000 1.041 133 I HN 0.345 nan 8.210 nan 0.000 0.415 134 R N 0.334 120.825 120.500 -0.016 0.000 2.307 134 R HA -0.052 4.289 4.340 0.001 0.000 0.199 134 R C 1.593 177.845 176.300 -0.081 0.000 1.000 134 R CA 0.229 56.295 56.100 -0.058 0.000 1.023 134 R CB -0.014 30.193 30.300 -0.155 0.000 0.908 134 R HN 0.482 nan 8.270 nan 0.000 0.473 135 E N -0.410 119.703 120.200 -0.145 0.000 2.511 135 E HA -0.018 4.332 4.350 0.001 0.000 0.196 135 E C -0.498 175.843 176.600 -0.432 0.000 1.066 135 E CA 0.399 56.609 56.400 -0.317 0.000 0.871 135 E CB 0.236 29.656 29.700 -0.466 0.000 0.863 135 E HN 0.085 nan 8.360 nan 0.000 0.520 136 F N -0.301 119.629 119.950 -0.032 0.000 2.523 136 F HA 0.218 4.745 4.527 0.001 0.000 0.329 136 F C 1.199 177.005 175.800 0.010 0.000 1.061 136 F CA -0.906 57.098 58.000 0.007 0.000 0.967 136 F CB 1.315 40.343 39.000 0.046 0.000 1.218 136 F HN -0.243 nan 8.300 nan 0.000 0.480 137 D N 0.537 121.067 120.400 0.216 0.000 2.338 137 D HA 0.205 4.845 4.640 0.001 0.000 0.208 137 D C 1.206 177.574 176.300 0.114 0.000 0.997 137 D CA 1.242 55.312 54.000 0.118 0.000 0.880 137 D CB 0.248 41.088 40.800 0.066 0.000 0.980 137 D HN 0.733 nan 8.370 nan 0.000 0.509 138 G N 1.466 110.352 108.800 0.145 0.000 2.804 138 G HA2 -0.225 3.735 3.960 0.001 0.000 0.230 138 G HA3 -0.225 3.735 3.960 0.001 0.000 0.230 138 G C -2.631 172.300 174.900 0.052 0.000 1.386 138 G CA -0.938 44.212 45.100 0.083 0.000 0.875 138 G HN 0.009 nan 8.290 nan 0.000 0.557 139 P HA 0.422 nan 4.420 nan 0.000 0.268 139 P C 0.706 178.020 177.300 0.022 0.000 1.205 139 P CA 0.880 64.000 63.100 0.033 0.000 0.771 139 P CB 0.980 32.689 31.700 0.016 0.000 0.858 140 A N 1.874 124.719 122.820 0.042 0.000 2.021 140 A HA 0.025 4.345 4.320 0.001 0.000 0.216 140 A C 1.260 178.699 177.584 -0.241 0.000 1.163 140 A CA 1.192 53.176 52.037 -0.088 0.000 0.676 140 A CB -0.941 18.003 19.000 -0.094 0.000 0.818 140 A HN 0.507 nan 8.150 nan 0.000 0.453 141 F N -1.056 118.869 119.950 -0.043 0.000 2.480 141 F HA 0.417 4.945 4.527 0.001 0.000 0.280 141 F C 1.754 177.526 175.800 -0.046 0.000 1.002 141 F CA 0.646 58.623 58.000 -0.040 0.000 1.325 141 F CB -0.445 38.527 39.000 -0.046 0.000 1.134 141 F HN 0.408 nan 8.300 nan 0.000 0.646 142 G N 1.364 110.254 108.800 0.151 0.000 2.749 142 G HA2 -0.299 3.661 3.960 0.001 0.000 0.242 142 G HA3 -0.299 3.661 3.960 0.001 0.000 0.242 142 G C 0.765 175.648 174.900 -0.029 0.000 1.364 142 G CA -0.015 45.095 45.100 0.017 0.000 0.888 142 G HN 0.266 nan 8.290 nan 0.000 0.566 143 I N 0.490 120.914 120.570 -0.243 0.000 2.194 143 I HA -0.133 4.037 4.170 0.001 0.000 0.246 143 I C 3.299 179.268 176.117 -0.248 0.000 1.093 143 I CA 2.918 63.874 61.300 -0.572 0.000 1.355 143 I CB -0.807 36.720 38.000 -0.789 0.000 1.046 143 I HN 0.916 nan 8.210 nan 0.000 0.413 144 E N 1.044 121.167 120.200 -0.129 0.000 2.072 144 E HA -0.131 4.219 4.350 0.001 0.000 0.191 144 E C 2.326 178.955 176.600 0.048 0.000 0.985 144 E CA 1.345 57.720 56.400 -0.041 0.000 0.801 144 E CB -1.530 28.145 29.700 -0.041 0.000 0.750 144 E HN 0.625 nan 8.360 nan 0.000 0.452 145 G N 0.208 109.068 108.800 0.100 0.000 2.418 145 G HA2 -0.120 3.840 3.960 0.001 0.000 0.217 145 G HA3 -0.120 3.840 3.960 0.001 0.000 0.217 145 G C 1.947 177.020 174.900 0.289 0.000 1.158 145 G CA 1.397 46.641 45.100 0.240 0.000 0.771 145 G HN 0.455 nan 8.290 nan 0.000 0.545 146 V N 0.502 120.562 119.914 0.243 0.000 2.379 146 V HA -0.101 4.020 4.120 0.001 0.000 0.245 146 V C 2.858 179.108 176.094 0.259 0.000 1.044 146 V CA 1.675 64.124 62.300 0.248 0.000 1.036 146 V CB -0.479 31.568 31.823 0.373 0.000 0.664 146 V HN 0.276 nan 8.190 nan 0.000 0.453 147 R N 0.543 121.196 120.500 0.255 0.000 2.105 147 R HA -0.197 4.143 4.340 0.001 0.000 0.239 147 R C 2.595 178.981 176.300 0.143 0.000 1.135 147 R CA 2.057 58.281 56.100 0.206 0.000 0.967 147 R CB -0.450 29.937 30.300 0.144 0.000 0.861 147 R HN 0.616 nan 8.270 nan 0.000 0.442 148 K N 1.438 121.915 120.400 0.128 0.000 2.057 148 K HA -0.099 4.221 4.320 0.001 0.000 0.206 148 K C 1.884 178.554 176.600 0.117 0.000 1.050 148 K CA 1.641 57.992 56.287 0.107 0.000 0.935 148 K CB -0.813 31.745 32.500 0.097 0.000 0.715 148 K HN 0.450 nan 8.250 nan 0.000 0.439 149 M N -0.512 119.174 119.600 0.144 0.000 2.175 149 M HA 0.100 4.580 4.480 0.001 0.000 0.264 149 M C 1.866 178.235 176.300 0.115 0.000 1.063 149 M CA 1.682 57.060 55.300 0.130 0.000 1.119 149 M CB -0.144 32.528 32.600 0.120 0.000 1.377 149 M HN 0.168 nan 8.290 nan 0.000 0.415 150 L N 0.343 121.643 121.223 0.129 0.000 2.558 150 L HA 0.177 4.518 4.340 0.001 0.000 0.225 150 L C 0.245 177.169 176.870 0.090 0.000 1.128 150 L CA 0.160 55.068 54.840 0.113 0.000 0.868 150 L CB -0.407 41.730 42.059 0.132 0.000 1.006 150 L HN 0.436 nan 8.230 nan 0.000 0.454 151 E N 0.776 121.031 120.200 0.090 0.000 2.360 151 E HA -0.218 4.132 4.350 0.001 0.000 0.238 151 E C -0.319 176.324 176.600 0.070 0.000 1.186 151 E CA 0.256 56.700 56.400 0.072 0.000 0.719 151 E CB -1.191 28.543 29.700 0.056 0.000 1.236 151 E HN 0.440 nan 8.360 nan 0.000 0.386 152 I N -0.367 120.257 120.570 0.090 0.000 2.405 152 I HA 0.177 4.347 4.170 0.001 0.000 0.280 152 I C 1.336 177.510 176.117 0.096 0.000 1.027 152 I CA -0.018 61.334 61.300 0.088 0.000 1.161 152 I CB 1.077 39.137 38.000 0.100 0.000 1.300 152 I HN 0.159 nan 8.210 nan 0.000 0.463 153 K N 3.592 124.033 120.400 0.069 0.000 2.062 153 K HA -0.061 4.260 4.320 0.001 0.000 0.205 153 K C 1.104 177.741 176.600 0.062 0.000 1.051 153 K CA 1.658 57.981 56.287 0.059 0.000 0.941 153 K CB -0.108 32.416 32.500 0.040 0.000 0.719 153 K HN 0.648 nan 8.250 nan 0.000 0.440 154 D N -1.652 118.783 120.400 0.059 0.000 2.526 154 D HA 0.064 4.705 4.640 0.001 0.000 0.293 154 D C 0.527 176.862 176.300 0.059 0.000 1.081 154 D CA -0.062 53.968 54.000 0.051 0.000 0.924 154 D CB 0.299 41.116 40.800 0.028 0.000 1.498 154 D HN 0.527 nan 8.370 nan 0.000 0.497 155 R N 1.997 122.528 120.500 0.050 0.000 2.707 155 R HA 0.398 4.738 4.340 0.001 0.000 0.270 155 R C -2.656 173.684 176.300 0.068 0.000 1.083 155 R CA -1.130 54.993 56.100 0.038 0.000 1.182 155 R CB -0.748 29.560 30.300 0.014 0.000 1.084 155 R HN -0.245 nan 8.270 nan 0.000 0.528 156 P HA -0.018 nan 4.420 nan 0.000 0.267 156 P C -0.597 176.727 177.300 0.041 0.000 1.200 156 P CA 0.003 63.133 63.100 0.049 0.000 0.772 156 P CB 0.324 32.035 31.700 0.017 0.000 0.855 157 I N 2.822 123.382 120.570 -0.016 0.000 2.638 157 I HA 0.195 4.365 4.170 0.001 0.000 0.286 157 I C 0.081 176.264 176.117 0.110 0.000 1.088 157 I CA -0.068 61.243 61.300 0.019 0.000 1.397 157 I CB -0.177 37.778 38.000 -0.075 0.000 1.414 157 I HN 0.315 nan 8.210 nan 0.000 0.566 158 Y N 4.292 124.564 120.300 -0.047 0.000 2.406 158 Y HA 0.820 5.370 4.550 0.001 0.000 0.340 158 Y C -0.343 175.221 175.900 -0.560 0.000 0.975 158 Y CA -0.861 57.131 58.100 -0.181 0.000 1.056 158 Y CB 1.663 40.021 38.460 -0.169 0.000 1.210 158 Y HN 0.655 nan 8.280 nan 0.000 0.448 159 G N 2.613 110.463 108.800 -1.583 0.000 2.645 159 G HA2 0.604 4.564 3.960 0.001 0.000 0.292 159 G HA3 0.604 4.564 3.960 0.001 0.000 0.292 159 G C -2.415 171.667 174.900 -1.363 0.000 1.415 159 G CA -0.898 42.724 45.100 -2.462 0.000 0.785 159 G HN 0.672 nan 8.290 nan 0.000 0.483 160 V N 0.056 119.405 119.914 -0.942 0.000 2.577 160 V HA 0.482 4.603 4.120 0.001 0.000 0.303 160 V C -0.276 175.725 176.094 -0.155 0.000 1.042 160 V CA -0.718 61.345 62.300 -0.395 0.000 0.872 160 V CB 1.712 33.336 31.823 -0.331 0.000 0.998 160 V HN 0.632 nan 8.190 nan 0.000 0.423 161 V N 6.832 126.733 119.914 -0.022 0.000 2.406 161 V HA 0.304 4.424 4.120 0.001 0.000 0.272 161 V C -2.178 173.942 176.094 0.045 0.000 1.043 161 V CA -1.809 60.530 62.300 0.066 0.000 0.915 161 V CB 1.354 33.247 31.823 0.116 0.000 0.988 161 V HN 0.725 nan 8.190 nan 0.000 0.466 162 P HA 0.182 nan 4.420 nan 0.000 0.268 162 P C -0.649 176.663 177.300 0.020 0.000 1.205 162 P CA -0.005 63.070 63.100 -0.041 0.000 0.771 162 P CB 0.451 32.021 31.700 -0.218 0.000 0.858 163 K N 3.099 123.496 120.400 -0.005 0.000 2.378 163 K HA 0.447 4.768 4.320 0.001 0.000 0.252 163 K C -2.376 174.244 176.600 0.034 0.000 0.931 163 K CA -1.949 54.369 56.287 0.051 0.000 0.794 163 K CB 1.116 33.648 32.500 0.054 0.000 1.181 163 K HN 0.337 nan 8.250 nan 0.000 0.425 164 P HA 0.148 nan 4.420 nan 0.000 0.269 164 P C 0.259 177.679 177.300 0.201 0.000 1.215 164 P CA -0.214 62.956 63.100 0.117 0.000 0.780 164 P CB 0.943 32.701 31.700 0.096 0.000 0.898 165 K N 0.212 120.697 120.400 0.142 0.000 2.044 165 K HA -0.061 4.259 4.320 0.001 0.000 0.210 165 K C 1.126 177.820 176.600 0.157 0.000 1.049 165 K CA 1.593 57.968 56.287 0.147 0.000 0.927 165 K CB -0.469 32.076 32.500 0.075 0.000 0.713 165 K HN 0.525 nan 8.250 nan 0.000 0.443 166 V N -5.784 114.162 119.914 0.054 0.000 3.160 166 V HA 0.784 4.904 4.120 0.001 0.000 0.310 166 V C 0.385 176.363 176.094 -0.193 0.000 1.181 166 V CA -0.317 61.923 62.300 -0.100 0.000 1.047 166 V CB 1.552 33.356 31.823 -0.030 0.000 1.068 166 V HN 0.405 nan 8.190 nan 0.000 0.441 167 G N 0.322 108.826 108.800 -0.493 0.000 2.184 167 G HA2 -0.139 3.821 3.960 0.001 0.000 0.206 167 G HA3 -0.139 3.821 3.960 0.001 0.000 0.206 167 G C -0.347 174.413 174.900 -0.232 0.000 0.995 167 G CA 0.290 45.094 45.100 -0.493 0.000 0.651 167 G HN 2.255 nan 8.290 nan 0.000 0.511 168 Y N 1.349 121.580 120.300 -0.115 0.000 2.487 168 Y HA 0.832 5.382 4.550 0.001 0.000 0.337 168 Y C 0.456 176.364 175.900 0.012 0.000 1.076 168 Y CA -1.055 57.025 58.100 -0.033 0.000 1.115 168 Y CB 1.152 39.622 38.460 0.017 0.000 1.235 168 Y HN 0.497 nan 8.280 nan 0.000 0.468 169 S N 0.744 116.555 115.700 0.185 0.000 2.693 169 S HA 0.437 4.908 4.470 0.001 0.000 0.276 169 S C -2.200 172.525 174.600 0.209 0.000 1.192 169 S CA -1.329 56.939 58.200 0.114 0.000 0.994 169 S CB 1.564 64.821 63.200 0.095 0.000 1.012 169 S HN 0.584 nan 8.310 nan 0.000 0.550 170 P HA 0.017 nan 4.420 nan 0.000 0.219 170 P C 0.863 178.278 177.300 0.191 0.000 1.150 170 P CA 1.025 64.224 63.100 0.165 0.000 0.814 170 P CB -0.015 31.716 31.700 0.052 0.000 0.787 171 E N 0.062 120.331 120.200 0.115 0.000 2.072 171 E HA -0.175 4.175 4.350 0.001 0.000 0.191 171 E C 1.903 178.545 176.600 0.071 0.000 0.985 171 E CA 1.170 57.612 56.400 0.070 0.000 0.801 171 E CB -0.691 29.037 29.700 0.047 0.000 0.750 171 E HN 0.405 nan 8.360 nan 0.000 0.452 172 E N -0.235 120.034 120.200 0.115 0.000 2.106 172 E HA -0.152 4.199 4.350 0.001 0.000 0.192 172 E C 1.698 178.349 176.600 0.086 0.000 0.984 172 E CA 0.728 57.184 56.400 0.092 0.000 0.806 172 E CB -0.179 29.595 29.700 0.123 0.000 0.750 172 E HN 0.213 nan 8.360 nan 0.000 0.458 173 F N 2.214 122.167 119.950 0.004 0.000 2.134 173 F HA -0.171 4.356 4.527 0.001 0.000 0.299 173 F C 2.183 177.924 175.800 -0.099 0.000 1.097 173 F CA 1.700 59.658 58.000 -0.069 0.000 1.264 173 F CB -0.098 38.938 39.000 0.060 0.000 1.001 173 F HN -0.065 nan 8.300 nan 0.000 0.479 174 E N 0.604 120.705 120.200 -0.164 0.000 2.049 174 E HA -0.313 4.037 4.350 0.001 0.000 0.198 174 E C 2.424 178.877 176.600 -0.245 0.000 1.007 174 E CA 2.371 58.612 56.400 -0.265 0.000 0.809 174 E CB -0.230 29.399 29.700 -0.118 0.000 0.749 174 E HN 0.434 nan 8.360 nan 0.000 0.450 175 K N 0.833 121.141 120.400 -0.154 0.000 2.002 175 K HA -0.151 4.169 4.320 0.001 0.000 0.209 175 K C 2.063 178.592 176.600 -0.117 0.000 1.048 175 K CA 1.507 57.731 56.287 -0.105 0.000 0.930 175 K CB -1.334 31.124 32.500 -0.071 0.000 0.714 175 K HN 0.219 nan 8.250 nan 0.000 0.438 176 L N 0.551 121.666 121.223 -0.181 0.000 1.989 176 L HA -0.054 4.287 4.340 0.001 0.000 0.211 176 L C 2.777 179.477 176.870 -0.283 0.000 1.071 176 L CA 2.558 57.275 54.840 -0.206 0.000 0.749 176 L CB -0.883 41.043 42.059 -0.221 0.000 0.890 176 L HN 0.444 nan 8.230 nan 0.000 0.431 177 A N -1.403 121.122 122.820 -0.491 0.000 1.883 177 A HA -0.322 3.999 4.320 0.001 0.000 0.217 177 A C 2.334 179.737 177.584 -0.301 0.000 1.186 177 A CA 2.051 53.765 52.037 -0.539 0.000 0.624 177 A CB -1.370 17.067 19.000 -0.938 0.000 0.822 177 A HN 0.667 nan 8.150 nan 0.000 0.444 178 Y N 1.201 121.307 120.300 -0.323 0.000 2.128 178 Y HA -0.258 4.293 4.550 0.001 0.000 0.284 178 Y C 1.963 177.757 175.900 -0.176 0.000 1.154 178 Y CA 2.217 60.185 58.100 -0.220 0.000 1.149 178 Y CB -0.274 38.077 38.460 -0.182 0.000 0.976 178 Y HN 0.375 nan 8.280 nan 0.000 0.505 179 D N 0.192 120.534 120.400 -0.096 0.000 2.097 179 D HA -0.200 4.440 4.640 0.001 0.000 0.195 179 D C 2.340 178.517 176.300 -0.206 0.000 0.989 179 D CA 1.782 55.695 54.000 -0.145 0.000 0.827 179 D CB -0.536 40.230 40.800 -0.057 0.000 0.966 179 D HN 0.406 nan 8.370 nan 0.000 0.456 180 L N 0.115 121.214 121.223 -0.206 0.000 2.005 180 L HA -0.120 4.220 4.340 0.001 0.000 0.207 180 L C 2.613 179.343 176.870 -0.234 0.000 1.072 180 L CA 0.742 55.460 54.840 -0.202 0.000 0.744 180 L CB -0.451 41.475 42.059 -0.222 0.000 0.895 180 L HN 0.038 nan 8.230 nan 0.000 0.433 181 L N -0.889 120.167 121.223 -0.278 0.000 2.046 181 L HA -0.193 4.148 4.340 0.001 0.000 0.208 181 L C 2.704 179.416 176.870 -0.264 0.000 1.077 181 L CA 1.036 55.715 54.840 -0.267 0.000 0.747 181 L CB -0.515 41.390 42.059 -0.257 0.000 0.896 181 L HN 0.202 nan 8.230 nan 0.000 0.432 182 S N -0.331 115.150 115.700 -0.365 0.000 2.419 182 S HA -0.109 4.362 4.470 0.001 0.000 0.233 182 S C 1.330 175.798 174.600 -0.220 0.000 1.016 182 S CA 0.984 58.961 58.200 -0.372 0.000 0.974 182 S CB -0.219 62.627 63.200 -0.591 0.000 0.786 182 S HN 0.448 nan 8.310 nan 0.000 0.492 183 N N -0.030 118.561 118.700 -0.182 0.000 2.321 183 N HA 0.239 4.979 4.740 0.001 0.000 0.242 183 N C 0.882 176.354 175.510 -0.064 0.000 1.141 183 N CA 0.599 53.581 53.050 -0.112 0.000 0.864 183 N CB 1.181 39.606 38.487 -0.103 0.000 1.100 183 N HN 0.496 nan 8.380 nan 0.000 0.510 184 G N 0.229 108.991 108.800 -0.063 0.000 2.316 184 G HA2 -0.212 3.748 3.960 0.001 0.000 0.203 184 G HA3 -0.212 3.748 3.960 0.001 0.000 0.203 184 G C 0.254 175.181 174.900 0.044 0.000 0.999 184 G CA -0.085 45.018 45.100 0.004 0.000 0.649 184 G HN 0.480 nan 8.290 nan 0.000 0.489 185 A N 0.784 123.556 122.820 -0.080 0.000 2.477 185 A HA 0.513 4.833 4.320 0.001 0.000 0.246 185 A C 1.144 178.524 177.584 -0.340 0.000 1.078 185 A CA 0.969 52.760 52.037 -0.410 0.000 0.770 185 A CB 0.256 18.910 19.000 -0.577 0.000 1.011 185 A HN 0.217 nan 8.150 nan 0.000 0.494 186 D N -0.089 120.074 120.400 -0.395 0.000 2.213 186 D HA 0.084 4.724 4.640 0.001 0.000 0.205 186 D C 0.000 176.198 176.300 -0.170 0.000 0.961 186 D CA 1.792 55.680 54.000 -0.186 0.000 0.853 186 D CB 0.044 40.819 40.800 -0.042 0.000 0.967 186 D HN 0.731 nan 8.370 nan 0.000 0.496 187 Y N -1.706 118.339 120.300 -0.424 0.000 2.571 187 Y HA 0.538 5.088 4.550 0.001 0.000 0.341 187 Y C -0.566 175.050 175.900 -0.473 0.000 1.076 187 Y CA -1.463 56.344 58.100 -0.488 0.000 1.029 187 Y CB 0.770 38.721 38.460 -0.847 0.000 1.308 187 Y HN -0.395 nan 8.280 nan 0.000 0.461 191 D N 1.115 121.575 120.400 0.099 0.000 2.400 191 D HA -0.028 4.612 4.640 0.001 0.000 0.238 191 D C 1.504 177.759 176.300 -0.075 0.000 1.157 191 D CA 0.119 54.142 54.000 0.037 0.000 0.889 191 D CB 0.999 41.836 40.800 0.062 0.000 1.199 191 D HN 0.377 nan 8.370 nan 0.000 0.436 192 E N 1.962 122.020 120.200 -0.236 0.000 2.268 192 E HA -0.212 4.138 4.350 0.001 0.000 0.195 192 E C 0.609 177.087 176.600 -0.204 0.000 0.995 192 E CA 0.892 57.050 56.400 -0.404 0.000 0.836 192 E CB -0.307 28.825 29.700 -0.946 0.000 0.763 192 E HN 0.471 nan 8.360 nan 0.000 0.491 193 N N 0.847 119.476 118.700 -0.118 0.000 2.230 193 N HA 0.041 4.781 4.740 0.001 0.000 0.202 193 N C 0.002 175.485 175.510 -0.046 0.000 1.119 193 N CA -0.359 52.650 53.050 -0.067 0.000 0.851 193 N CB -0.107 38.358 38.487 -0.038 0.000 0.990 193 N HN 0.083 nan 8.380 nan 0.000 0.497 194 L N 1.885 123.079 121.223 -0.048 0.000 2.260 194 L HA 0.430 4.771 4.340 0.001 0.000 0.289 194 L C 0.745 177.590 176.870 -0.043 0.000 1.057 194 L CA 0.105 54.911 54.840 -0.056 0.000 0.811 194 L CB 0.823 42.852 42.059 -0.050 0.000 1.184 194 L HN 0.309 nan 8.230 nan 0.000 0.429 195 T N -0.221 114.293 114.554 -0.067 0.000 2.233 195 T HA 0.286 4.637 4.350 0.001 0.000 0.172 195 T C 0.406 175.096 174.700 -0.016 0.000 0.740 195 T CA 0.272 62.356 62.100 -0.028 0.000 1.172 195 T CB 0.189 69.022 68.868 -0.057 0.000 2.941 195 T HN 0.314 nan 8.240 nan 0.000 0.398 196 S N 3.033 118.687 115.700 -0.076 0.000 2.399 196 S HA 0.456 4.926 4.470 0.001 0.000 0.198 196 S C -2.687 171.805 174.600 -0.179 0.000 1.294 196 S CA -1.206 56.946 58.200 -0.080 0.000 1.237 196 S CB 0.035 63.241 63.200 0.010 0.000 1.286 196 S HN 0.529 nan 8.310 nan 0.000 0.404 197 P HA 0.187 nan 4.420 nan 0.000 0.275 197 P C 1.550 178.538 177.300 -0.519 0.000 1.266 197 P CA -0.680 62.125 63.100 -0.492 0.000 0.793 197 P CB 0.279 31.401 31.700 -0.964 0.000 1.074 198 W N 1.375 122.491 121.300 -0.307 0.000 2.338 198 W HA -0.236 4.425 4.660 0.001 0.000 0.304 198 W C 1.669 178.099 176.519 -0.147 0.000 1.212 198 W CA 1.339 58.596 57.345 -0.146 0.000 1.264 198 W CB -2.143 27.305 29.460 -0.019 0.000 1.142 198 W HN 0.378 nan 8.180 nan 0.000 0.512 199 Y N 0.562 120.183 120.300 -1.132 0.000 2.616 199 Y HA 0.259 4.809 4.550 0.001 0.000 0.296 199 Y C 0.649 176.254 175.900 -0.492 0.000 1.154 199 Y CA 0.814 58.282 58.100 -1.053 0.000 1.325 199 Y CB -1.044 36.460 38.460 -1.593 0.000 1.007 199 Y HN -0.077 nan 8.280 nan 0.000 0.542 200 N N 1.127 119.448 118.700 -0.631 0.000 2.946 200 N HA 0.080 4.820 4.740 0.001 0.000 0.213 200 N C -1.454 173.871 175.510 -0.308 0.000 1.440 200 N CA -0.267 52.550 53.050 -0.388 0.000 0.745 200 N CB 0.592 38.825 38.487 -0.423 0.000 1.471 200 N HN 0.076 nan 8.380 nan 0.000 0.569 201 R N 1.282 121.682 120.500 -0.167 0.000 2.543 201 R HA 0.108 4.448 4.340 0.001 0.000 0.277 201 R C 1.319 177.627 176.300 0.013 0.000 1.074 201 R CA -0.332 55.732 56.100 -0.059 0.000 1.076 201 R CB 0.276 30.574 30.300 -0.003 0.000 0.993 201 R HN 0.432 nan 8.270 nan 0.000 0.459 202 F N 3.145 123.067 119.950 -0.048 0.000 2.065 202 F HA -0.320 4.208 4.527 0.001 0.000 0.298 202 F C 2.501 178.351 175.800 0.083 0.000 1.112 202 F CA 2.804 60.823 58.000 0.032 0.000 1.212 202 F CB -0.071 38.940 39.000 0.017 0.000 0.975 202 F HN 0.756 nan 8.300 nan 0.000 0.476 203 E N 0.220 120.569 120.200 0.248 0.000 2.153 203 E HA -0.217 4.134 4.350 0.001 0.000 0.194 203 E C 1.877 178.493 176.600 0.026 0.000 0.988 203 E CA 1.574 58.066 56.400 0.153 0.000 0.811 203 E CB -0.955 28.838 29.700 0.155 0.000 0.746 203 E HN 0.736 nan 8.360 nan 0.000 0.466 204 E N -0.548 119.653 120.200 0.002 0.000 2.047 204 E HA -0.122 4.229 4.350 0.001 0.000 0.191 204 E C 2.438 178.991 176.600 -0.080 0.000 0.987 204 E CA 0.989 57.374 56.400 -0.026 0.000 0.799 204 E CB -0.126 29.564 29.700 -0.017 0.000 0.752 204 E HN 0.414 nan 8.360 nan 0.000 0.449 205 R N 0.672 121.091 120.500 -0.136 0.000 2.096 205 R HA -0.218 4.122 4.340 0.001 0.000 0.240 205 R C 2.234 178.279 176.300 -0.424 0.000 1.139 205 R CA 1.614 57.559 56.100 -0.259 0.000 0.952 205 R CB -0.252 29.866 30.300 -0.304 0.000 0.854 205 R HN 0.173 nan 8.270 nan 0.000 0.436 206 A N 0.811 123.456 122.820 -0.292 0.000 1.877 206 A HA -0.157 4.164 4.320 0.001 0.000 0.216 206 A C 1.916 179.429 177.584 -0.119 0.000 1.186 206 A CA 1.523 53.465 52.037 -0.158 0.000 0.620 206 A CB -0.436 18.594 19.000 0.050 0.000 0.822 206 A HN 0.368 nan 8.150 nan 0.000 0.443 207 E N -0.009 120.146 120.200 -0.074 0.000 2.085 207 E HA -0.183 4.167 4.350 0.001 0.000 0.194 207 E C 2.010 178.560 176.600 -0.082 0.000 0.994 207 E CA 1.241 57.613 56.400 -0.047 0.000 0.801 207 E CB -0.433 29.252 29.700 -0.025 0.000 0.743 207 E HN 0.732 nan 8.360 nan 0.000 0.453 208 I N 0.564 121.063 120.570 -0.118 0.000 2.179 208 I HA -0.265 3.906 4.170 0.001 0.000 0.242 208 I C 2.474 178.478 176.117 -0.187 0.000 1.088 208 I CA 0.849 62.074 61.300 -0.126 0.000 1.357 208 I CB -0.183 37.767 38.000 -0.084 0.000 1.051 208 I HN 0.096 nan 8.210 nan 0.000 0.409 209 M N 0.283 119.694 119.600 -0.315 0.000 2.159 209 M HA -0.138 4.343 4.480 0.001 0.000 0.263 209 M C 2.531 178.744 176.300 -0.146 0.000 1.063 209 M CA 1.883 56.964 55.300 -0.365 0.000 1.110 209 M CB -1.372 30.738 32.600 -0.816 0.000 1.374 209 M HN 0.282 nan 8.290 nan 0.000 0.411 210 A N -0.089 122.686 122.820 -0.076 0.000 1.930 210 A HA -0.194 4.127 4.320 0.001 0.000 0.217 210 A C 2.303 179.879 177.584 -0.014 0.000 1.175 210 A CA 1.947 53.984 52.037 0.001 0.000 0.627 210 A CB -0.595 18.422 19.000 0.028 0.000 0.815 210 A HN 0.541 nan 8.150 nan 0.000 0.443 211 K N -0.261 120.116 120.400 -0.039 0.000 2.062 211 K HA -0.008 4.312 4.320 0.001 0.000 0.205 211 K C 1.836 178.418 176.600 -0.031 0.000 1.051 211 K CA 1.332 57.599 56.287 -0.033 0.000 0.941 211 K CB -0.286 32.187 32.500 -0.044 0.000 0.719 211 K HN 0.437 nan 8.250 nan 0.000 0.440 212 I N 1.208 121.744 120.570 -0.056 0.000 2.226 212 I HA -0.264 3.906 4.170 0.001 0.000 0.245 212 I C 2.324 178.434 176.117 -0.012 0.000 1.100 212 I CA 1.061 62.343 61.300 -0.029 0.000 1.374 212 I CB -0.109 37.833 38.000 -0.096 0.000 1.057 212 I HN 0.222 nan 8.210 nan 0.000 0.413 213 I N 0.512 121.063 120.570 -0.032 0.000 2.226 213 I HA -0.317 3.853 4.170 0.001 0.000 0.245 213 I C 2.084 178.205 176.117 0.006 0.000 1.100 213 I CA 1.373 62.666 61.300 -0.012 0.000 1.374 213 I CB -0.392 37.619 38.000 0.018 0.000 1.057 213 I HN 0.222 nan 8.210 nan 0.000 0.413 214 D N 0.824 121.232 120.400 0.012 0.000 2.092 214 D HA -0.234 4.406 4.640 0.001 0.000 0.193 214 D C 2.056 178.369 176.300 0.022 0.000 0.994 214 D CA 1.315 55.325 54.000 0.017 0.000 0.828 214 D CB -0.254 40.555 40.800 0.015 0.000 0.963 214 D HN 0.191 nan 8.370 nan 0.000 0.450 215 K N 0.521 120.940 120.400 0.031 0.000 2.020 215 K HA -0.155 4.166 4.320 0.001 0.000 0.212 215 K C 2.004 178.649 176.600 0.074 0.000 1.050 215 K CA 1.249 57.572 56.287 0.061 0.000 0.929 215 K CB -0.166 32.387 32.500 0.089 0.000 0.714 215 K HN -0.050 nan 8.250 nan 0.000 0.443 216 V N 1.515 121.460 119.914 0.051 0.000 2.358 216 V HA -0.198 3.922 4.120 0.001 0.000 0.246 216 V C 2.057 178.131 176.094 -0.033 0.000 1.047 216 V CA 1.888 64.168 62.300 -0.033 0.000 1.035 216 V CB -0.427 31.320 31.823 -0.127 0.000 0.658 216 V HN 0.398 nan 8.190 nan 0.000 0.452 217 E N 0.064 120.256 120.200 -0.013 0.000 2.118 217 E HA -0.244 4.107 4.350 0.001 0.000 0.195 217 E C 2.118 178.719 176.600 0.002 0.000 0.992 217 E CA 1.325 57.722 56.400 -0.005 0.000 0.804 217 E CB -0.236 29.470 29.700 0.010 0.000 0.741 217 E HN 0.628 nan 8.360 nan 0.000 0.458 218 N N 0.569 119.275 118.700 0.010 0.000 2.354 218 N HA -0.128 4.612 4.740 0.001 0.000 0.179 218 N C 1.447 176.963 175.510 0.011 0.000 1.021 218 N CA 0.585 53.642 53.050 0.012 0.000 0.887 218 N CB 0.283 38.780 38.487 0.017 0.000 0.974 218 N HN 0.206 nan 8.380 nan 0.000 0.437 219 E N -0.620 119.587 120.200 0.012 0.000 2.112 219 E HA -0.079 4.272 4.350 0.001 0.000 0.190 219 E C 1.650 178.244 176.600 -0.009 0.000 0.979 219 E CA 1.477 57.883 56.400 0.010 0.000 0.814 219 E CB 0.168 29.885 29.700 0.029 0.000 0.762 219 E HN 0.464 nan 8.360 nan 0.000 0.460 220 T N -3.851 110.688 114.554 -0.024 0.000 2.990 220 T HA 0.236 4.586 4.350 0.001 0.000 0.250 220 T C 1.603 176.293 174.700 -0.016 0.000 1.041 220 T CA 0.488 62.570 62.100 -0.031 0.000 1.010 220 T CB 0.736 69.570 68.868 -0.056 0.000 1.003 220 T HN 0.230 nan 8.240 nan 0.000 0.499 221 G N 1.326 110.121 108.800 -0.009 0.000 2.166 221 G HA2 -0.244 3.716 3.960 0.001 0.000 0.260 221 G HA3 -0.244 3.716 3.960 0.001 0.000 0.260 221 G C -0.231 174.670 174.900 0.001 0.000 0.986 221 G CA 0.375 45.475 45.100 0.000 0.000 0.683 221 G HN 0.673 nan 8.290 nan 0.000 0.527 222 E N 0.603 120.798 120.200 -0.008 0.000 2.175 222 E HA 0.357 4.707 4.350 0.001 0.000 0.278 222 E C 0.099 176.699 176.600 -0.001 0.000 0.969 222 E CA -0.936 55.462 56.400 -0.004 0.000 0.796 222 E CB 0.923 30.613 29.700 -0.016 0.000 1.104 222 E HN 0.044 nan 8.360 nan 0.000 0.395 223 K N 3.160 123.570 120.400 0.017 0.000 2.401 223 K HA 0.185 4.506 4.320 0.001 0.000 0.278 223 K C -0.056 176.559 176.600 0.024 0.000 1.018 223 K CA 0.095 56.401 56.287 0.030 0.000 0.981 223 K CB 0.450 32.981 32.500 0.052 0.000 0.933 223 K HN 0.290 nan 8.250 nan 0.000 0.477 224 K N 0.920 121.336 120.400 0.026 0.000 2.400 224 K HA 0.529 4.849 4.320 0.001 0.000 0.246 224 K C 0.049 176.690 176.600 0.067 0.000 0.995 224 K CA -0.700 55.597 56.287 0.017 0.000 0.840 224 K CB 2.199 34.681 32.500 -0.030 0.000 1.293 224 K HN 0.646 nan 8.250 nan 0.000 0.445 225 T N -0.867 113.733 114.554 0.076 0.000 2.681 225 T HA 0.642 4.993 4.350 0.001 0.000 0.296 225 T C -2.069 172.736 174.700 0.174 0.000 1.157 225 T CA -0.550 61.642 62.100 0.154 0.000 1.025 225 T CB 0.903 69.900 68.868 0.215 0.000 1.441 225 T HN 0.537 nan 8.240 nan 0.000 0.504 226 W N 2.498 123.802 121.300 0.006 0.000 3.132 226 W HA 0.607 5.267 4.660 0.001 0.000 0.337 226 W C -2.271 174.344 176.519 0.159 0.000 1.082 226 W CA -1.877 55.457 57.345 -0.018 0.000 1.242 226 W CB 0.754 30.233 29.460 0.031 0.000 1.354 226 W HN 0.409 nan 8.180 nan 0.000 0.461 227 F N 5.843 125.567 119.950 -0.376 0.000 2.509 227 F HA 0.508 5.036 4.527 0.001 0.000 0.350 227 F C 0.937 176.265 175.800 -0.786 0.000 1.220 227 F CA -1.360 56.329 58.000 -0.518 0.000 1.151 227 F CB -0.604 38.106 39.000 -0.482 0.000 1.379 227 F HN 0.442 nan 8.300 nan 0.000 0.610 228 A N 3.119 125.398 122.820 -0.901 0.000 2.309 228 A HA 0.293 4.614 4.320 0.001 0.000 0.290 228 A C 0.397 177.832 177.584 -0.249 0.000 1.206 228 A CA -0.577 50.773 52.037 -1.144 0.000 0.850 228 A CB -0.072 17.994 19.000 -1.556 0.000 1.118 228 A HN 0.552 nan 8.150 nan 0.000 0.523 229 N N 2.680 121.356 118.700 -0.038 0.000 2.402 229 N HA 0.163 4.903 4.740 0.001 0.000 0.252 229 N C 0.646 176.215 175.510 0.098 0.000 1.118 229 N CA -0.393 52.681 53.050 0.040 0.000 0.945 229 N CB 0.271 38.770 38.487 0.019 0.000 1.147 229 N HN 0.623 nan 8.380 nan 0.000 0.495 230 I N -0.251 120.286 120.570 -0.054 0.000 3.883 230 I HA 0.233 4.404 4.170 0.001 0.000 0.326 230 I C -0.032 175.971 176.117 -0.190 0.000 1.283 230 I CA -0.313 60.834 61.300 -0.254 0.000 1.161 230 I CB -0.333 37.512 38.000 -0.258 0.000 1.012 230 I HN 0.102 nan 8.210 nan 0.000 0.421 231 T N 3.525 118.009 114.554 -0.116 0.000 2.822 231 T HA 0.406 4.756 4.350 0.001 0.000 0.288 231 T C 0.198 174.839 174.700 -0.099 0.000 0.991 231 T CA 0.782 62.822 62.100 -0.100 0.000 1.176 231 T CB 0.235 69.049 68.868 -0.089 0.000 0.951 231 T HN 0.702 nan 8.240 nan 0.000 0.526 232 A N 3.604 126.373 122.820 -0.086 0.000 2.410 232 A HA 0.504 4.824 4.320 0.001 0.000 0.300 232 A C -1.166 176.388 177.584 -0.051 0.000 1.077 232 A CA -1.014 50.978 52.037 -0.074 0.000 0.610 232 A CB 0.569 19.508 19.000 -0.102 0.000 1.371 232 A HN 0.620 nan 8.150 nan 0.000 0.510 233 D N 0.805 121.182 120.400 -0.040 0.000 2.419 233 D HA 0.087 4.728 4.640 0.001 0.000 0.236 233 D C 1.460 177.748 176.300 -0.020 0.000 1.165 233 D CA -0.341 53.645 54.000 -0.025 0.000 0.882 233 D CB 0.724 41.512 40.800 -0.019 0.000 1.201 233 D HN 0.452 nan 8.370 nan 0.000 0.443 234 L N 2.015 123.236 121.223 -0.004 0.000 1.991 234 L HA -0.252 4.088 4.340 0.001 0.000 0.221 234 L C 2.251 179.137 176.870 0.027 0.000 1.079 234 L CA 1.813 56.665 54.840 0.020 0.000 0.778 234 L CB -0.787 41.278 42.059 0.011 0.000 0.893 234 L HN 0.488 nan 8.230 nan 0.000 0.437 235 L N -0.539 120.691 121.223 0.010 0.000 2.083 235 L HA -0.228 4.113 4.340 0.001 0.000 0.209 235 L C 2.434 179.301 176.870 -0.005 0.000 1.083 235 L CA 1.226 56.075 54.840 0.015 0.000 0.752 235 L CB -0.522 41.540 42.059 0.006 0.000 0.899 235 L HN 0.244 nan 8.230 nan 0.000 0.433 236 E N -0.166 120.015 120.200 -0.032 0.000 2.106 236 E HA -0.174 4.177 4.350 0.001 0.000 0.192 236 E C 2.276 178.806 176.600 -0.117 0.000 0.984 236 E CA 1.188 57.545 56.400 -0.073 0.000 0.806 236 E CB -0.171 29.480 29.700 -0.081 0.000 0.750 236 E HN 0.388 nan 8.360 nan 0.000 0.458 237 M N 0.103 119.650 119.600 -0.088 0.000 2.117 237 M HA -0.173 4.308 4.480 0.001 0.000 0.262 237 M C 1.936 178.197 176.300 -0.065 0.000 1.065 237 M CA 1.480 56.717 55.300 -0.104 0.000 1.114 237 M CB -0.333 32.236 32.600 -0.052 0.000 1.361 237 M HN 0.112 nan 8.290 nan 0.000 0.408 238 E N 0.246 120.454 120.200 0.013 0.000 2.051 238 E HA -0.230 4.120 4.350 0.001 0.000 0.192 238 E C 2.047 178.664 176.600 0.028 0.000 0.991 238 E CA 1.212 57.652 56.400 0.067 0.000 0.799 238 E CB -0.244 29.535 29.700 0.130 0.000 0.748 238 E HN 0.606 nan 8.360 nan 0.000 0.449 239 Q N 0.506 120.297 119.800 -0.015 0.000 2.096 239 Q HA -0.163 4.177 4.340 0.001 0.000 0.204 239 Q C 2.229 178.175 176.000 -0.089 0.000 0.982 239 Q CA 1.228 57.010 55.803 -0.034 0.000 0.850 239 Q CB -0.184 28.531 28.738 -0.039 0.000 0.901 239 Q HN 0.182 nan 8.270 nan 0.000 0.422 240 R N 0.320 120.694 120.500 -0.210 0.000 2.090 240 R HA -0.036 4.305 4.340 0.001 0.000 0.228 240 R C 2.307 178.504 176.300 -0.171 0.000 1.110 240 R CA 0.785 56.647 56.100 -0.397 0.000 0.973 240 R CB -0.178 29.521 30.300 -1.001 0.000 0.869 240 R HN 0.203 nan 8.270 nan 0.000 0.440 241 L N 0.460 121.608 121.223 -0.124 0.000 2.046 241 L HA -0.197 4.144 4.340 0.001 0.000 0.208 241 L C 2.561 179.265 176.870 -0.276 0.000 1.077 241 L CA 1.434 56.225 54.840 -0.083 0.000 0.747 241 L CB -0.386 41.716 42.059 0.071 0.000 0.896 241 L HN 0.298 nan 8.230 nan 0.000 0.432 242 E N -0.017 120.043 120.200 -0.234 0.000 2.077 242 E HA -0.197 4.153 4.350 0.001 0.000 0.193 242 E C 2.247 178.727 176.600 -0.200 0.000 0.989 242 E CA 1.299 57.494 56.400 -0.341 0.000 0.800 242 E CB 0.142 29.792 29.700 -0.082 0.000 0.746 242 E HN 0.242 nan 8.360 nan 0.000 0.452 243 V N 1.390 121.277 119.914 -0.046 0.000 2.332 243 V HA -0.290 3.830 4.120 0.001 0.000 0.248 243 V C 2.427 178.563 176.094 0.071 0.000 1.055 243 V CA 1.581 63.921 62.300 0.067 0.000 1.038 243 V CB -0.431 31.529 31.823 0.229 0.000 0.651 243 V HN 0.349 nan 8.190 nan 0.000 0.450 244 L N -0.107 121.159 121.223 0.071 0.000 2.017 244 L HA -0.164 4.176 4.340 0.001 0.000 0.208 244 L C 2.745 179.594 176.870 -0.035 0.000 1.073 244 L CA 1.709 56.587 54.840 0.063 0.000 0.745 244 L CB -0.874 41.217 42.059 0.053 0.000 0.894 244 L HN 0.364 nan 8.230 nan 0.000 0.432 245 A N -0.167 122.531 122.820 -0.203 0.000 1.902 245 A HA -0.221 4.100 4.320 0.001 0.000 0.217 245 A C 1.862 179.386 177.584 -0.099 0.000 1.181 245 A CA 1.933 53.837 52.037 -0.222 0.000 0.623 245 A CB -0.523 18.115 19.000 -0.603 0.000 0.818 245 A HN 0.361 nan 8.150 nan 0.000 0.443 246 D N -0.291 120.052 120.400 -0.094 0.000 2.263 246 D HA -0.052 4.588 4.640 0.001 0.000 0.208 246 D C 1.470 177.776 176.300 0.009 0.000 0.971 246 D CA 0.804 54.788 54.000 -0.025 0.000 0.867 246 D CB -0.137 40.654 40.800 -0.014 0.000 0.929 246 D HN 0.455 nan 8.370 nan 0.000 0.492 247 L N -0.936 120.300 121.223 0.023 0.000 2.607 247 L HA 0.221 4.561 4.340 0.001 0.000 0.228 247 L C 1.369 178.270 176.870 0.051 0.000 1.123 247 L CA 0.187 55.054 54.840 0.045 0.000 0.890 247 L CB 0.246 42.348 42.059 0.071 0.000 1.103 247 L HN 0.086 nan 8.230 nan 0.000 0.468 248 G N 0.566 109.393 108.800 0.043 0.000 2.148 248 G HA2 -0.283 3.677 3.960 0.001 0.000 0.254 248 G HA3 -0.283 3.677 3.960 0.001 0.000 0.254 248 G C 0.327 175.269 174.900 0.071 0.000 0.981 248 G CA 0.109 45.240 45.100 0.053 0.000 0.670 248 G HN 0.228 nan 8.290 nan 0.000 0.528 249 L N -1.354 119.921 121.223 0.086 0.000 2.470 249 L HA 0.482 4.822 4.340 0.001 0.000 0.243 249 L C 1.763 178.682 176.870 0.081 0.000 1.227 249 L CA 0.359 55.274 54.840 0.125 0.000 0.824 249 L CB 0.410 42.586 42.059 0.195 0.000 1.175 249 L HN 0.110 nan 8.230 nan 0.000 0.503 250 K N -1.713 118.741 120.400 0.090 0.000 2.529 250 K HA 0.233 4.553 4.320 0.001 0.000 0.215 250 K C -0.650 175.831 176.600 -0.199 0.000 1.286 250 K CA -0.181 56.092 56.287 -0.023 0.000 0.997 250 K CB 0.769 33.281 32.500 0.020 0.000 1.063 250 K HN 0.433 nan 8.250 nan 0.000 0.590 251 H N -0.489 118.536 119.070 -0.075 0.000 2.768 251 H HA 0.596 5.153 4.556 0.001 0.000 0.371 251 H C -1.451 173.784 175.328 -0.156 0.000 1.151 251 H CA -0.701 55.261 56.048 -0.143 0.000 1.165 251 H CB 2.155 31.874 29.762 -0.072 0.000 1.722 251 H HN 0.110 nan 8.280 nan 0.000 0.543 252 A N 3.268 126.055 122.820 -0.055 0.000 2.343 252 A HA 0.486 4.806 4.320 0.001 0.000 0.308 252 A C -0.778 176.758 177.584 -0.080 0.000 1.092 252 A CA -0.753 51.239 52.037 -0.075 0.000 0.751 252 A CB 0.904 19.871 19.000 -0.054 0.000 1.203 252 A HN 0.712 nan 8.150 nan 0.000 0.452 253 M N 3.662 123.213 119.600 -0.081 0.000 2.264 253 M HA 0.670 5.150 4.480 0.001 0.000 0.352 253 M C -1.731 174.530 176.300 -0.064 0.000 1.173 253 M CA -0.339 54.937 55.300 -0.040 0.000 1.075 253 M CB 1.102 33.719 32.600 0.029 0.000 1.621 253 M HN 0.397 nan 8.290 nan 0.000 0.457 254 V N 3.611 123.470 119.914 -0.092 0.000 2.656 254 V HA 0.321 4.441 4.120 0.001 0.000 0.307 254 V C -1.084 174.927 176.094 -0.137 0.000 1.051 254 V CA -0.886 61.343 62.300 -0.117 0.000 0.893 254 V CB 2.133 33.873 31.823 -0.137 0.000 0.999 254 V HN 0.752 nan 8.190 nan 0.000 0.426 255 D N 2.967 123.293 120.400 -0.124 0.000 2.435 255 D HA 0.175 4.815 4.640 0.001 0.000 0.230 255 D C 1.189 177.390 176.300 -0.165 0.000 1.215 255 D CA -0.005 53.924 54.000 -0.118 0.000 0.947 255 D CB 1.505 42.245 40.800 -0.100 0.000 1.048 255 D HN 0.448 nan 8.370 nan 0.000 0.512 256 V N 0.663 120.413 119.914 -0.273 0.000 2.427 256 V HA -0.187 3.933 4.120 0.001 0.000 0.248 256 V C 1.944 177.851 176.094 -0.311 0.000 1.051 256 V CA 0.843 62.907 62.300 -0.392 0.000 1.048 256 V CB -0.694 30.637 31.823 -0.821 0.000 0.666 256 V HN 0.286 nan 8.190 nan 0.000 0.456 257 V N 0.465 120.255 119.914 -0.207 0.000 2.358 257 V HA -0.147 3.973 4.120 0.001 0.000 0.246 257 V C 2.491 178.542 176.094 -0.072 0.000 1.047 257 V CA 2.379 64.636 62.300 -0.072 0.000 1.035 257 V CB -0.455 31.425 31.823 0.094 0.000 0.658 257 V HN 0.458 nan 8.190 nan 0.000 0.452 258 I N -0.225 120.310 120.570 -0.059 0.000 2.252 258 I HA -0.197 3.973 4.170 0.001 0.000 0.245 258 I C 2.532 178.611 176.117 -0.064 0.000 1.102 258 I CA 1.636 62.911 61.300 -0.040 0.000 1.385 258 I CB -0.640 37.340 38.000 -0.033 0.000 1.064 258 I HN 0.287 nan 8.210 nan 0.000 0.414 259 T N 0.352 114.850 114.554 -0.094 0.000 2.684 259 T HA 0.020 4.371 4.350 0.001 0.000 0.267 259 T C 0.968 175.620 174.700 -0.081 0.000 1.036 259 T CA 1.297 63.349 62.100 -0.079 0.000 1.148 259 T CB -0.582 68.233 68.868 -0.089 0.000 0.863 259 T HN 0.673 nan 8.240 nan 0.000 0.436 260 G N -0.690 108.012 108.800 -0.164 0.000 2.699 260 G HA2 -0.144 3.817 3.960 0.001 0.000 0.686 260 G HA3 -0.144 3.817 3.960 0.001 0.000 0.686 260 G C 0.164 174.972 174.900 -0.154 0.000 1.301 260 G CA -0.275 44.693 45.100 -0.219 0.000 0.816 260 G HN 0.373 nan 8.290 nan 0.000 0.595 261 W N 0.527 121.886 121.300 0.099 0.000 2.402 261 W HA 0.146 4.807 4.660 0.001 0.000 0.286 261 W C 2.575 179.144 176.519 0.083 0.000 1.221 261 W CA 1.227 58.630 57.345 0.097 0.000 1.257 261 W CB -0.182 29.316 29.460 0.063 0.000 1.120 261 W HN 0.938 nan 8.180 nan 0.000 0.551 262 G N 0.227 109.179 108.800 0.253 0.000 2.432 262 G HA2 -0.090 3.870 3.960 0.001 0.000 0.219 262 G HA3 -0.090 3.870 3.960 0.001 0.000 0.219 262 G C 1.494 176.472 174.900 0.130 0.000 1.135 262 G CA 1.165 46.364 45.100 0.166 0.000 0.767 262 G HN 0.311 nan 8.290 nan 0.000 0.550 263 A N -0.860 122.034 122.820 0.123 0.000 2.382 263 A HA 0.523 4.843 4.320 0.001 0.000 0.228 263 A C 1.886 179.570 177.584 0.167 0.000 1.217 263 A CA -0.009 52.106 52.037 0.131 0.000 0.923 263 A CB 0.073 19.130 19.000 0.095 0.000 0.979 263 A HN 0.226 nan 8.150 nan 0.000 0.515 264 L N 0.281 121.596 121.223 0.154 0.000 2.017 264 L HA -0.027 4.314 4.340 0.001 0.000 0.208 264 L C 2.348 179.310 176.870 0.154 0.000 1.073 264 L CA 1.932 56.854 54.840 0.136 0.000 0.745 264 L CB -0.686 41.472 42.059 0.164 0.000 0.894 264 L HN 0.463 nan 8.230 nan 0.000 0.432 265 R N -2.032 118.585 120.500 0.194 0.000 2.083 265 R HA -0.256 4.085 4.340 0.001 0.000 0.237 265 R C 2.396 178.780 176.300 0.139 0.000 1.137 265 R CA 1.968 58.169 56.100 0.168 0.000 0.951 265 R CB -0.556 29.844 30.300 0.167 0.000 0.851 265 R HN 0.431 nan 8.270 nan 0.000 0.434 266 Y N 1.143 121.470 120.300 0.044 0.000 2.128 266 Y HA -0.252 4.298 4.550 0.001 0.000 0.284 266 Y C 2.015 177.922 175.900 0.012 0.000 1.154 266 Y CA 1.540 59.651 58.100 0.018 0.000 1.149 266 Y CB -0.245 38.223 38.460 0.014 0.000 0.976 266 Y HN -0.006 nan 8.280 nan 0.000 0.505 267 I N 0.949 121.513 120.570 -0.009 0.000 2.151 267 I HA -0.325 3.846 4.170 0.001 0.000 0.243 267 I C 2.662 178.706 176.117 -0.121 0.000 1.080 267 I CA 1.694 62.931 61.300 -0.106 0.000 1.339 267 I CB -1.341 36.663 38.000 0.007 0.000 1.039 267 I HN 0.338 nan 8.210 nan 0.000 0.409 268 R N 1.232 121.705 120.500 -0.045 0.000 2.083 268 R HA -0.201 4.139 4.340 0.001 0.000 0.237 268 R C 1.689 177.953 176.300 -0.060 0.000 1.137 268 R CA 1.974 58.060 56.100 -0.024 0.000 0.951 268 R CB -0.489 29.833 30.300 0.036 0.000 0.851 268 R HN 0.325 nan 8.270 nan 0.000 0.434 269 D N 0.756 121.099 120.400 -0.094 0.000 2.144 269 D HA -0.147 4.494 4.640 0.001 0.000 0.200 269 D C 1.895 178.067 176.300 -0.214 0.000 0.978 269 D CA 0.638 54.566 54.000 -0.121 0.000 0.833 269 D CB -0.214 40.530 40.800 -0.093 0.000 0.961 269 D HN 0.129 nan 8.370 nan 0.000 0.470 270 L N 1.056 122.068 121.223 -0.351 0.000 2.017 270 L HA -0.084 4.257 4.340 0.001 0.000 0.208 270 L C 2.203 178.932 176.870 -0.234 0.000 1.073 270 L CA 1.651 56.241 54.840 -0.416 0.000 0.745 270 L CB -0.980 40.766 42.059 -0.521 0.000 0.894 270 L HN -0.029 nan 8.230 nan 0.000 0.432 271 A N -0.771 122.003 122.820 -0.076 0.000 1.877 271 A HA -0.156 4.164 4.320 0.001 0.000 0.216 271 A C 2.459 180.084 177.584 0.069 0.000 1.186 271 A CA 2.013 54.086 52.037 0.061 0.000 0.620 271 A CB -1.189 17.826 19.000 0.025 0.000 0.822 271 A HN 0.537 nan 8.150 nan 0.000 0.443 272 A N 0.231 123.059 122.820 0.014 0.000 1.873 272 A HA -0.268 4.052 4.320 0.001 0.000 0.218 272 A C 1.777 179.359 177.584 -0.004 0.000 1.193 272 A CA 2.093 54.146 52.037 0.028 0.000 0.629 272 A CB -0.817 18.172 19.000 -0.018 0.000 0.826 272 A HN 0.474 nan 8.150 nan 0.000 0.447 273 D N -1.620 118.720 120.400 -0.100 0.000 2.221 273 D HA -0.135 4.506 4.640 0.001 0.000 0.204 273 D C 1.310 177.567 176.300 -0.072 0.000 0.982 273 D CA 1.166 55.081 54.000 -0.141 0.000 0.857 273 D CB -0.311 40.327 40.800 -0.270 0.000 0.934 273 D HN 0.589 nan 8.370 nan 0.000 0.475 274 Y N 0.003 120.303 120.300 0.001 0.000 2.546 274 Y HA 0.242 4.792 4.550 0.001 0.000 0.287 274 Y C 1.734 177.664 175.900 0.051 0.000 1.158 274 Y CA 0.221 58.332 58.100 0.017 0.000 1.307 274 Y CB -0.055 38.408 38.460 0.004 0.000 1.036 274 Y HN -0.006 nan 8.280 nan 0.000 0.532 275 G N 0.901 109.833 108.800 0.220 0.000 2.256 275 G HA2 -0.269 3.691 3.960 0.001 0.000 0.272 275 G HA3 -0.269 3.691 3.960 0.001 0.000 0.272 275 G C -0.409 174.668 174.900 0.294 0.000 1.076 275 G CA 0.057 45.319 45.100 0.269 0.000 0.882 275 G HN 0.268 nan 8.290 nan 0.000 0.497 276 L N -0.066 121.284 121.223 0.212 0.000 2.329 276 L HA 0.800 5.141 4.340 0.001 0.000 0.279 276 L C 0.783 177.556 176.870 -0.161 0.000 1.014 276 L CA -0.696 54.127 54.840 -0.029 0.000 0.814 276 L CB 1.960 44.020 42.059 0.001 0.000 1.257 276 L HN 0.341 nan 8.230 nan 0.000 0.424 277 A N 4.143 126.539 122.820 -0.707 0.000 2.322 277 A HA 0.723 5.044 4.320 0.001 0.000 0.269 277 A C -0.413 176.935 177.584 -0.394 0.000 1.094 277 A CA -0.304 51.287 52.037 -0.743 0.000 0.807 277 A CB 0.287 18.494 19.000 -1.322 0.000 1.047 277 A HN 0.644 nan 8.150 nan 0.000 0.487 278 I N 1.277 121.729 120.570 -0.196 0.000 2.378 278 I HA 0.219 4.389 4.170 0.001 0.000 0.291 278 I C -0.377 175.658 176.117 -0.136 0.000 0.992 278 I CA -0.384 60.837 61.300 -0.130 0.000 1.154 278 I CB 1.527 39.471 38.000 -0.092 0.000 1.315 278 I HN 0.794 nan 8.210 nan 0.000 0.448 279 H N 4.814 123.712 119.070 -0.287 0.000 2.594 279 H HA 0.530 5.087 4.556 0.001 0.000 0.304 279 H C 0.054 175.244 175.328 -0.230 0.000 1.068 279 H CA -0.392 55.428 56.048 -0.380 0.000 1.308 279 H CB 1.251 30.561 29.762 -0.753 0.000 1.409 279 H HN 0.689 nan 8.280 nan 0.000 0.460 280 G N 4.746 113.186 108.800 -0.599 0.000 2.356 280 G HA2 0.125 4.085 3.960 0.001 0.000 0.312 280 G HA3 0.125 4.085 3.960 0.001 0.000 0.312 280 G C -0.948 173.641 174.900 -0.518 0.000 1.096 280 G CA -0.441 44.367 45.100 -0.486 0.000 0.950 280 G HN 0.736 nan 8.290 nan 0.000 0.428 281 H N 2.531 121.314 119.070 -0.478 0.000 2.502 281 H HA 0.233 4.790 4.556 0.001 0.000 0.327 281 H C 0.926 176.007 175.328 -0.411 0.000 1.099 281 H CA -0.476 55.257 56.048 -0.525 0.000 1.323 281 H CB 1.394 30.931 29.762 -0.375 0.000 1.450 281 H HN 0.651 nan 8.280 nan 0.000 0.502 282 R N 3.045 123.214 120.500 -0.552 0.000 2.466 282 R HA 0.399 4.739 4.340 0.001 0.000 0.279 282 R C 0.183 176.470 176.300 -0.023 0.000 0.976 282 R CA -0.361 55.565 56.100 -0.291 0.000 1.081 282 R CB 0.120 30.162 30.300 -0.429 0.000 1.215 282 R HN 0.374 nan 8.270 nan 0.000 0.546 283 A N 1.731 124.648 122.820 0.163 0.000 2.598 283 A HA 0.047 4.367 4.320 0.001 0.000 0.239 283 A C 0.941 178.576 177.584 0.084 0.000 1.032 283 A CA 1.146 53.299 52.037 0.193 0.000 0.760 283 A CB -0.204 18.905 19.000 0.182 0.000 0.946 283 A HN 0.856 nan 8.150 nan 0.000 0.512 284 M N 0.397 120.015 119.600 0.029 0.000 3.011 284 M HA -0.303 4.178 4.480 0.001 0.000 0.211 284 M C 1.046 177.229 176.300 -0.196 0.000 0.583 284 M CA 2.019 57.296 55.300 -0.038 0.000 0.808 284 M CB -2.057 30.563 32.600 0.035 0.000 2.882 284 M HN 1.275 nan 8.290 nan 0.000 0.294 285 H N -0.230 118.673 119.070 -0.278 0.000 2.387 285 H HA 0.210 4.766 4.556 0.001 0.000 0.299 285 H C 1.677 176.524 175.328 -0.801 0.000 1.099 285 H CA 2.105 57.768 56.048 -0.641 0.000 1.315 285 H CB -0.634 28.914 29.762 -0.357 0.000 1.380 285 H HN 0.519 nan 8.280 nan 0.000 0.513 286 A N 1.026 123.021 122.820 -1.376 0.000 2.216 286 A HA 0.183 4.503 4.320 0.001 0.000 0.214 286 A C 2.505 179.811 177.584 -0.463 0.000 1.160 286 A CA 0.872 52.362 52.037 -0.911 0.000 0.725 286 A CB -1.041 17.512 19.000 -0.745 0.000 0.784 286 A HN 0.733 nan 8.150 nan 0.000 0.472 287 A N -0.541 122.038 122.820 -0.403 0.000 2.067 287 A HA 0.130 4.450 4.320 0.001 0.000 0.219 287 A C 1.512 179.084 177.584 -0.020 0.000 1.158 287 A CA 1.521 53.475 52.037 -0.138 0.000 0.661 287 A CB -0.560 18.436 19.000 -0.007 0.000 0.801 287 A HN 1.148 nan 8.150 nan 0.000 0.452 288 F N -3.321 116.597 119.950 -0.054 0.000 2.880 288 F HA 0.211 4.738 4.527 0.001 0.000 0.346 288 F C 1.453 177.235 175.800 -0.029 0.000 1.054 288 F CA 0.587 58.556 58.000 -0.051 0.000 1.151 288 F CB -0.449 38.495 39.000 -0.093 0.000 1.066 288 F HN 0.019 nan 8.300 nan 0.000 0.566 289 T N -2.561 111.849 114.554 -0.241 0.000 3.060 289 T HA 0.186 4.537 4.350 0.001 0.000 0.249 289 T C 1.737 176.428 174.700 -0.016 0.000 1.079 289 T CA 0.463 62.543 62.100 -0.034 0.000 1.013 289 T CB -0.057 68.835 68.868 0.040 0.000 0.975 289 T HN 0.378 nan 8.240 nan 0.000 0.518 290 R N 1.526 121.987 120.500 -0.065 0.000 2.066 290 R HA 0.130 4.470 4.340 0.001 0.000 0.224 290 R C 0.741 177.050 176.300 0.015 0.000 1.122 290 R CA 0.403 56.483 56.100 -0.033 0.000 0.974 290 R CB -0.182 30.079 30.300 -0.066 0.000 0.871 290 R HN 0.263 nan 8.270 nan 0.000 0.435 291 N N 1.887 120.617 118.700 0.051 0.000 2.427 291 N HA 0.003 4.744 4.740 0.001 0.000 0.269 291 N C -1.897 173.661 175.510 0.081 0.000 1.235 291 N CA -1.650 51.462 53.050 0.102 0.000 0.934 291 N CB 1.462 40.050 38.487 0.169 0.000 1.121 291 N HN 0.108 nan 8.380 nan 0.000 0.480 292 P HA -0.117 nan 4.420 nan 0.000 0.226 292 P C -0.008 177.130 177.300 -0.269 0.000 1.146 292 P CA 1.286 64.264 63.100 -0.203 0.000 0.773 292 P CB 0.027 31.504 31.700 -0.372 0.000 0.772 293 Y N -2.499 117.896 120.300 0.157 0.000 2.481 293 Y HA 0.291 4.842 4.550 0.001 0.000 0.247 293 Y C 1.049 177.127 175.900 0.297 0.000 1.151 293 Y CA -0.191 58.031 58.100 0.202 0.000 1.238 293 Y CB 0.295 38.857 38.460 0.170 0.000 1.179 293 Y HN 0.041 nan 8.280 nan 0.000 0.524 294 H N -0.900 118.321 119.070 0.252 0.000 3.123 294 H HA 0.494 5.051 4.556 0.001 0.000 0.346 294 H C 0.073 175.497 175.328 0.159 0.000 1.138 294 H CA 0.291 56.480 56.048 0.235 0.000 1.273 294 H CB 1.708 31.593 29.762 0.205 0.000 1.926 294 H HN 0.330 nan 8.280 nan 0.000 0.524 295 G N 3.361 111.955 108.800 -0.343 0.000 2.395 295 G HA2 -0.077 3.884 3.960 0.001 0.000 0.201 295 G HA3 -0.077 3.884 3.960 0.001 0.000 0.201 295 G C -1.427 173.413 174.900 -0.101 0.000 1.206 295 G CA -0.218 44.668 45.100 -0.357 0.000 1.210 295 G HN 0.578 nan 8.290 nan 0.000 0.557 296 I N 0.873 121.506 120.570 0.104 0.000 2.569 296 I HA 0.522 4.693 4.170 0.001 0.000 0.290 296 I C 0.433 176.697 176.117 0.246 0.000 1.088 296 I CA -0.661 60.763 61.300 0.208 0.000 1.047 296 I CB 2.148 40.267 38.000 0.197 0.000 1.237 296 I HN 0.641 nan 8.210 nan 0.000 0.421 297 S N 4.135 119.945 115.700 0.183 0.000 2.576 297 S HA 0.137 4.608 4.470 0.001 0.000 0.276 297 S C 0.975 175.678 174.600 0.171 0.000 1.339 297 S CA -0.416 57.879 58.200 0.157 0.000 1.039 297 S CB 0.822 64.110 63.200 0.147 0.000 0.902 297 S HN 0.638 nan 8.310 nan 0.000 0.516 298 M N 4.862 124.542 119.600 0.133 0.000 2.358 298 M HA 0.017 4.498 4.480 0.001 0.000 0.264 298 M C 1.192 177.519 176.300 0.045 0.000 1.064 298 M CA 1.543 56.891 55.300 0.080 0.000 1.093 298 M CB -0.891 31.720 32.600 0.018 0.000 1.401 298 M HN 0.835 nan 8.290 nan 0.000 0.440 299 F N -0.615 119.289 119.950 -0.076 0.000 2.095 299 F HA -0.204 4.324 4.527 0.001 0.000 0.298 299 F C 1.860 177.569 175.800 -0.153 0.000 1.104 299 F CA 1.872 59.775 58.000 -0.162 0.000 1.232 299 F CB -0.478 38.419 39.000 -0.172 0.000 0.987 299 F HN -0.020 nan 8.300 nan 0.000 0.475 300 V N 0.099 120.051 119.914 0.062 0.000 2.261 300 V HA -0.314 3.806 4.120 0.001 0.000 0.246 300 V C 2.381 178.372 176.094 -0.172 0.000 1.047 300 V CA 1.698 63.951 62.300 -0.078 0.000 1.015 300 V CB -0.847 30.970 31.823 -0.010 0.000 0.642 300 V HN 0.264 nan 8.190 nan 0.000 0.446 301 L N 0.563 121.750 121.223 -0.060 0.000 2.013 301 L HA -0.217 4.124 4.340 0.001 0.000 0.212 301 L C 2.652 179.422 176.870 -0.166 0.000 1.073 301 L CA 2.467 57.244 54.840 -0.106 0.000 0.753 301 L CB -1.435 40.692 42.059 0.114 0.000 0.890 301 L HN 0.318 nan 8.230 nan 0.000 0.432 302 A N -0.868 121.862 122.820 -0.151 0.000 1.917 302 A HA -0.307 4.014 4.320 0.001 0.000 0.219 302 A C 2.462 179.893 177.584 -0.256 0.000 1.182 302 A CA 2.264 54.190 52.037 -0.184 0.000 0.633 302 A CB -0.577 18.235 19.000 -0.314 0.000 0.819 302 A HN 0.448 nan 8.150 nan 0.000 0.448 303 K N -0.337 119.832 120.400 -0.385 0.000 2.025 303 K HA -0.043 4.278 4.320 0.001 0.000 0.207 303 K C 1.950 178.380 176.600 -0.284 0.000 1.049 303 K CA 1.326 57.409 56.287 -0.340 0.000 0.933 303 K CB -0.328 31.921 32.500 -0.418 0.000 0.714 303 K HN 0.467 nan 8.250 nan 0.000 0.438 304 L N 0.182 121.204 121.223 -0.335 0.000 2.046 304 L HA -0.209 4.132 4.340 0.001 0.000 0.208 304 L C 2.454 179.238 176.870 -0.144 0.000 1.077 304 L CA 1.279 55.927 54.840 -0.319 0.000 0.747 304 L CB -0.611 41.242 42.059 -0.343 0.000 0.896 304 L HN 0.223 nan 8.230 nan 0.000 0.432 305 Y N -0.268 120.040 120.300 0.013 0.000 2.242 305 Y HA -0.186 4.365 4.550 0.001 0.000 0.291 305 Y C 2.789 178.648 175.900 -0.068 0.000 1.137 305 Y CA 0.985 59.082 58.100 -0.004 0.000 1.181 305 Y CB -0.623 37.804 38.460 -0.054 0.000 0.989 305 Y HN 0.103 nan 8.280 nan 0.000 0.527 306 R N 0.417 120.926 120.500 0.015 0.000 2.081 306 R HA -0.146 4.195 4.340 0.001 0.000 0.235 306 R C 2.011 178.278 176.300 -0.056 0.000 1.131 306 R CA 1.321 57.383 56.100 -0.064 0.000 0.960 306 R CB -0.494 29.698 30.300 -0.181 0.000 0.856 306 R HN 0.348 nan 8.270 nan 0.000 0.436 307 L N 0.452 121.595 121.223 -0.134 0.000 2.046 307 L HA -0.191 4.150 4.340 0.001 0.000 0.208 307 L C 2.465 179.300 176.870 -0.058 0.000 1.077 307 L CA 1.280 55.962 54.840 -0.262 0.000 0.747 307 L CB -0.329 41.198 42.059 -0.886 0.000 0.896 307 L HN 0.260 nan 8.230 nan 0.000 0.432 308 I N -0.602 119.993 120.570 0.041 0.000 2.315 308 I HA -0.160 4.011 4.170 0.001 0.000 0.248 308 I C 1.411 177.631 176.117 0.172 0.000 1.117 308 I CA 1.327 62.775 61.300 0.246 0.000 1.404 308 I CB -0.279 37.898 38.000 0.295 0.000 1.071 308 I HN 0.489 nan 8.210 nan 0.000 0.419 309 G N 0.678 109.542 108.800 0.106 0.000 2.157 309 G HA2 -0.097 3.864 3.960 0.001 0.000 0.114 309 G HA3 -0.097 3.864 3.960 0.001 0.000 0.114 309 G C 0.008 174.932 174.900 0.039 0.000 1.041 309 G CA -0.788 44.353 45.100 0.068 0.000 0.714 309 G HN 0.034 nan 8.290 nan 0.000 0.492 310 I N 1.682 122.267 120.570 0.024 0.000 2.598 310 I HA 0.156 4.327 4.170 0.001 0.000 0.284 310 I C 0.948 177.044 176.117 -0.035 0.000 1.140 310 I CA -0.136 61.141 61.300 -0.039 0.000 1.420 310 I CB 0.519 38.461 38.000 -0.096 0.000 1.387 310 I HN 0.122 nan 8.210 nan 0.000 0.553 311 D N 4.632 125.013 120.400 -0.032 0.000 2.213 311 D HA -0.022 4.618 4.640 0.001 0.000 0.205 311 D C 0.336 176.655 176.300 0.031 0.000 0.961 311 D CA 1.035 55.042 54.000 0.012 0.000 0.853 311 D CB 0.588 41.406 40.800 0.030 0.000 0.967 311 D HN 0.608 nan 8.370 nan 0.000 0.496 312 Q N 0.171 119.948 119.800 -0.039 0.000 2.347 312 Q HA 0.604 4.944 4.340 0.001 0.000 0.271 312 Q C -1.419 174.455 176.000 -0.211 0.000 1.064 312 Q CA -0.607 55.175 55.803 -0.034 0.000 0.800 312 Q CB 3.192 31.939 28.738 0.014 0.000 1.304 312 Q HN -0.058 nan 8.270 nan 0.000 0.438 313 L N 1.193 122.315 121.223 -0.168 0.000 2.464 313 L HA 0.386 4.727 4.340 0.001 0.000 0.266 313 L C -1.212 175.570 176.870 -0.146 0.000 0.965 313 L CA -0.263 54.451 54.840 -0.210 0.000 0.833 313 L CB 1.784 43.744 42.059 -0.165 0.000 1.296 313 L HN 0.687 nan 8.230 nan 0.000 0.405 314 H N 4.042 122.918 119.070 -0.324 0.000 2.886 314 H HA 0.255 4.811 4.556 0.001 0.000 0.329 314 H C 0.502 175.679 175.328 -0.252 0.000 1.044 314 H CA 0.691 56.582 56.048 -0.261 0.000 1.456 314 H CB 1.478 31.028 29.762 -0.354 0.000 1.464 314 H HN 0.630 nan 8.280 nan 0.000 0.573 315 V N -0.007 119.840 119.914 -0.110 0.000 3.411 315 V HA 0.466 4.587 4.120 0.001 0.000 0.287 315 V C 0.765 176.801 176.094 -0.097 0.000 1.543 315 V CA 0.351 62.576 62.300 -0.125 0.000 1.028 315 V CB 0.591 32.344 31.823 -0.115 0.000 0.840 315 V HN 1.040 nan 8.190 nan 0.000 0.435 316 G N 1.098 109.854 108.800 -0.073 0.000 2.381 316 G HA2 0.173 4.133 3.960 0.001 0.000 0.672 316 G HA3 0.173 4.133 3.960 0.001 0.000 0.672 316 G C 0.097 174.974 174.900 -0.037 0.000 1.324 316 G CA 0.347 45.424 45.100 -0.038 0.000 0.975 316 G HN 1.128 nan 8.290 nan 0.000 0.593 317 T N -2.277 112.264 114.554 -0.021 0.000 3.085 317 T HA 0.605 4.956 4.350 0.001 0.000 0.264 317 T C 1.603 176.291 174.700 -0.020 0.000 1.019 317 T CA 1.619 63.702 62.100 -0.028 0.000 0.910 317 T CB 0.394 69.244 68.868 -0.030 0.000 1.059 317 T HN 2.677 nan 8.240 nan 0.000 0.542 318 A N 0.222 123.036 122.820 -0.009 0.000 2.826 318 A HA 0.139 4.459 4.320 0.001 0.000 0.274 318 A C 1.798 179.389 177.584 0.013 0.000 1.443 318 A CA 1.321 53.361 52.037 0.005 0.000 0.833 318 A CB -2.106 16.894 19.000 -0.001 0.000 1.023 318 A HN 2.117 nan 8.150 nan 0.000 0.600 319 G N -3.214 105.593 108.800 0.011 0.000 2.278 319 G HA2 0.176 4.136 3.960 0.001 0.000 0.210 319 G HA3 0.176 4.136 3.960 0.001 0.000 0.210 319 G C 1.408 176.311 174.900 0.004 0.000 1.000 319 G CA 1.124 46.233 45.100 0.016 0.000 0.635 319 G HN 2.171 nan 8.290 nan 0.000 0.495 320 A N 0.535 123.346 122.820 -0.014 0.000 2.066 320 A HA 0.601 4.921 4.320 0.001 0.000 0.218 320 A C 1.724 179.283 177.584 -0.041 0.000 1.157 320 A CA 2.214 54.230 52.037 -0.035 0.000 0.670 320 A CB -0.336 18.624 19.000 -0.066 0.000 0.804 320 A HN 1.752 nan 8.150 nan 0.000 0.453 321 G N -0.931 107.853 108.800 -0.026 0.000 2.753 321 G HA2 0.421 4.382 3.960 0.001 0.000 0.285 321 G HA3 0.421 4.382 3.960 0.001 0.000 0.285 321 G C 0.576 175.477 174.900 0.003 0.000 1.344 321 G CA 0.078 45.165 45.100 -0.023 0.000 1.050 321 G HN 0.305 nan 8.290 nan 0.000 0.532 322 K N -1.257 119.149 120.400 0.010 0.000 2.459 322 K HA 0.222 4.542 4.320 0.001 0.000 0.193 322 K C 0.145 176.760 176.600 0.026 0.000 1.030 322 K CA 0.217 56.517 56.287 0.022 0.000 1.026 322 K CB -0.120 32.395 32.500 0.024 0.000 0.809 322 K HN 0.209 nan 8.250 nan 0.000 0.504 323 L N 2.028 123.267 121.223 0.027 0.000 2.334 323 L HA 0.276 4.616 4.340 0.001 0.000 0.276 323 L C 0.217 177.106 176.870 0.031 0.000 1.014 323 L CA -1.122 53.738 54.840 0.033 0.000 0.815 323 L CB 1.681 43.770 42.059 0.050 0.000 1.268 323 L HN 0.118 nan 8.230 nan 0.000 0.428 324 E N 1.823 122.039 120.200 0.026 0.000 2.442 324 E HA 0.320 4.670 4.350 0.001 0.000 0.262 324 E C -0.343 176.280 176.600 0.037 0.000 1.004 324 E CA 0.334 56.750 56.400 0.026 0.000 0.928 324 E CB 1.175 30.884 29.700 0.015 0.000 0.937 324 E HN 0.756 nan 8.360 nan 0.000 0.446 325 G N 2.571 111.392 108.800 0.036 0.000 1.834 325 G HA2 0.327 4.287 3.960 0.001 0.000 0.247 325 G HA3 0.327 4.287 3.960 0.001 0.000 0.247 325 G C -0.085 174.840 174.900 0.041 0.000 1.691 325 G CA -0.337 44.786 45.100 0.038 0.000 0.922 325 G HN 0.606 nan 8.290 nan 0.000 0.682 326 G N 0.888 109.720 108.800 0.054 0.000 2.484 326 G HA2 0.343 4.303 3.960 0.001 0.000 0.235 326 G HA3 0.343 4.303 3.960 0.001 0.000 0.235 326 G C 1.045 176.000 174.900 0.092 0.000 1.282 326 G CA 0.343 45.491 45.100 0.081 0.000 0.857 326 G HN 0.876 nan 8.290 nan 0.000 0.571 327 K N 1.007 121.471 120.400 0.107 0.000 2.026 327 K HA -0.155 4.165 4.320 0.001 0.000 0.208 327 K C 1.975 178.662 176.600 0.144 0.000 1.048 327 K CA 1.516 57.865 56.287 0.104 0.000 0.929 327 K CB -0.219 32.343 32.500 0.103 0.000 0.713 327 K HN 0.667 nan 8.250 nan 0.000 0.439 328 W N 2.454 123.769 121.300 0.026 0.000 2.354 328 W HA -0.196 4.464 4.660 0.001 0.000 0.315 328 W C 1.526 178.077 176.519 0.053 0.000 1.206 328 W CA 1.938 59.310 57.345 0.045 0.000 1.290 328 W CB -0.332 29.160 29.460 0.053 0.000 1.152 328 W HN 0.193 nan 8.180 nan 0.000 0.489 329 D N -0.047 120.415 120.400 0.105 0.000 2.116 329 D HA -0.224 4.416 4.640 0.001 0.000 0.193 329 D C 2.277 178.499 176.300 -0.130 0.000 0.998 329 D CA 2.365 56.319 54.000 -0.077 0.000 0.836 329 D CB -0.901 39.922 40.800 0.040 0.000 0.951 329 D HN 0.150 nan 8.370 nan 0.000 0.449 330 V N 1.020 120.896 119.914 -0.064 0.000 2.427 330 V HA -0.178 3.942 4.120 0.001 0.000 0.248 330 V C 2.516 178.549 176.094 -0.102 0.000 1.051 330 V CA 0.876 63.136 62.300 -0.068 0.000 1.048 330 V CB -0.317 31.486 31.823 -0.034 0.000 0.666 330 V HN 0.199 nan 8.190 nan 0.000 0.456 331 I N -0.099 120.398 120.570 -0.122 0.000 2.208 331 I HA -0.265 3.905 4.170 0.001 0.000 0.245 331 I C 2.725 178.735 176.117 -0.178 0.000 1.097 331 I CA 1.252 62.471 61.300 -0.135 0.000 1.363 331 I CB -0.329 37.595 38.000 -0.126 0.000 1.051 331 I HN 0.345 nan 8.210 nan 0.000 0.413 332 Q N 0.513 120.126 119.800 -0.311 0.000 2.046 332 Q HA -0.144 4.196 4.340 0.001 0.000 0.200 332 Q C 1.960 177.904 176.000 -0.094 0.000 0.975 332 Q CA 1.305 56.973 55.803 -0.226 0.000 0.836 332 Q CB -0.844 27.579 28.738 -0.524 0.000 0.896 332 Q HN 0.515 nan 8.270 nan 0.000 0.428 333 N N 1.266 119.902 118.700 -0.107 0.000 2.036 333 N HA -0.174 4.566 4.740 0.001 0.000 0.195 333 N C 1.708 177.090 175.510 -0.213 0.000 1.037 333 N CA 1.827 54.769 53.050 -0.180 0.000 0.855 333 N CB -0.523 37.887 38.487 -0.129 0.000 1.033 333 N HN 0.314 nan 8.380 nan 0.000 0.423 334 A N 1.456 124.189 122.820 -0.145 0.000 1.908 334 A HA -0.124 4.197 4.320 0.001 0.000 0.218 334 A C 2.294 179.801 177.584 -0.128 0.000 1.181 334 A CA 1.318 53.283 52.037 -0.120 0.000 0.627 334 A CB -0.448 18.508 19.000 -0.074 0.000 0.818 334 A HN 0.254 nan 8.150 nan 0.000 0.445 335 R N -1.336 119.110 120.500 -0.091 0.000 2.081 335 R HA -0.087 4.254 4.340 0.001 0.000 0.235 335 R C 1.928 178.164 176.300 -0.106 0.000 1.131 335 R CA 1.439 57.533 56.100 -0.008 0.000 0.960 335 R CB -0.471 29.940 30.300 0.185 0.000 0.856 335 R HN 0.493 nan 8.270 nan 0.000 0.436 336 I N 0.990 121.360 120.570 -0.333 0.000 2.614 336 I HA -0.165 4.006 4.170 0.001 0.000 0.258 336 I C 1.735 177.525 176.117 -0.544 0.000 1.189 336 I CA 1.167 62.126 61.300 -0.570 0.000 1.462 336 I CB -0.011 37.331 38.000 -1.097 0.000 1.092 336 I HN 0.129 nan 8.210 nan 0.000 0.442 337 L N -0.849 120.125 121.223 -0.414 0.000 2.240 337 L HA -0.046 4.294 4.340 0.001 0.000 0.211 337 L C 2.391 179.043 176.870 -0.364 0.000 1.106 337 L CA 0.801 55.418 54.840 -0.371 0.000 0.793 337 L CB -0.305 41.610 42.059 -0.240 0.000 0.927 337 L HN 0.113 nan 8.230 nan 0.000 0.446 338 R N -0.695 119.631 120.500 -0.291 0.000 2.195 338 R HA 0.121 4.462 4.340 0.001 0.000 0.197 338 R C 0.189 176.359 176.300 -0.217 0.000 0.990 338 R CA -0.015 55.947 56.100 -0.231 0.000 1.048 338 R CB 0.411 30.622 30.300 -0.150 0.000 0.997 338 R HN 0.296 nan 8.270 nan 0.000 0.502 339 E N 0.713 120.801 120.200 -0.187 0.000 2.313 339 E HA 0.012 4.363 4.350 0.001 0.000 0.276 339 E C 0.440 177.006 176.600 -0.056 0.000 1.031 339 E CA -0.131 56.237 56.400 -0.054 0.000 0.857 339 E CB 1.666 31.434 29.700 0.113 0.000 1.040 339 E HN -0.013 nan 8.360 nan 0.000 0.408 340 S N 2.865 118.589 115.700 0.039 0.000 2.406 340 S HA -0.164 4.307 4.470 0.001 0.000 0.228 340 S C 0.449 175.195 174.600 0.244 0.000 1.020 340 S CA 0.844 59.107 58.200 0.106 0.000 0.965 340 S CB 0.042 63.276 63.200 0.057 0.000 0.798 340 S HN 0.647 nan 8.310 nan 0.000 0.488 341 H N -0.415 118.735 119.070 0.134 0.000 3.092 341 H HA 0.323 4.879 4.556 0.001 0.000 0.308 341 H C -1.798 173.636 175.328 0.176 0.000 1.047 341 H CA -1.045 55.079 56.048 0.126 0.000 1.466 341 H CB 0.537 30.311 29.762 0.020 0.000 1.597 341 H HN 0.391 nan 8.280 nan 0.000 0.512 342 Y N 5.572 126.114 120.300 0.403 0.000 2.404 342 Y HA 0.270 4.820 4.550 0.001 0.000 0.344 342 Y C -0.893 175.170 175.900 0.270 0.000 0.995 342 Y CA -0.425 57.849 58.100 0.289 0.000 1.201 342 Y CB 0.382 39.033 38.460 0.318 0.000 1.151 342 Y HN 0.441 nan 8.280 nan 0.000 0.517 343 K N 9.044 129.214 120.400 -0.384 0.000 2.307 343 K HA 0.370 4.690 4.320 0.001 0.000 0.263 343 K C -2.705 173.526 176.600 -0.615 0.000 0.973 343 K CA -1.993 54.079 56.287 -0.358 0.000 0.846 343 K CB 1.371 33.743 32.500 -0.213 0.000 1.100 343 K HN 0.469 nan 8.250 nan 0.000 0.438 344 P HA 0.021 nan 4.420 nan 0.000 0.274 344 P C -0.998 176.272 177.300 -0.050 0.000 1.231 344 P CA -0.367 62.611 63.100 -0.202 0.000 0.790 344 P CB 0.498 32.272 31.700 0.122 0.000 0.951 345 D N -0.796 119.644 120.400 0.068 0.000 2.360 345 D HA 0.253 4.893 4.640 0.001 0.000 0.242 345 D C 1.694 178.027 176.300 0.055 0.000 1.184 345 D CA -0.274 53.767 54.000 0.069 0.000 0.930 345 D CB -0.106 40.768 40.800 0.124 0.000 1.161 345 D HN 0.448 nan 8.370 nan 0.000 0.447 346 E N 0.844 121.055 120.200 0.018 0.000 2.160 346 E HA -0.259 4.091 4.350 0.001 0.000 0.195 346 E C 1.335 177.919 176.600 -0.026 0.000 0.991 346 E CA 1.847 58.244 56.400 -0.006 0.000 0.810 346 E CB -1.294 28.399 29.700 -0.012 0.000 0.742 346 E HN 0.807 nan 8.360 nan 0.000 0.466 347 N N -0.377 118.306 118.700 -0.029 0.000 2.336 347 N HA -0.015 4.725 4.740 0.001 0.000 0.189 347 N C 0.446 175.877 175.510 -0.132 0.000 1.113 347 N CA 0.273 53.271 53.050 -0.087 0.000 0.858 347 N CB 0.311 38.737 38.487 -0.101 0.000 0.970 347 N HN 0.155 nan 8.380 nan 0.000 0.471 348 D N 2.035 122.425 120.400 -0.017 0.000 2.346 348 D HA -0.037 4.604 4.640 0.001 0.000 0.267 348 D C 1.186 177.409 176.300 -0.129 0.000 1.320 348 D CA -0.172 53.869 54.000 0.069 0.000 0.951 348 D CB 1.110 42.145 40.800 0.391 0.000 1.079 348 D HN 0.196 nan 8.370 nan 0.000 0.509 349 V N 1.891 121.544 119.914 -0.435 0.000 3.646 349 V HA 0.122 4.243 4.120 0.001 0.000 0.277 349 V C 0.980 176.704 176.094 -0.617 0.000 1.274 349 V CA 0.373 62.299 62.300 -0.624 0.000 1.164 349 V CB -1.040 30.228 31.823 -0.924 0.000 0.926 349 V HN 0.251 nan 8.190 nan 0.000 0.442 350 F N 0.321 120.109 119.950 -0.271 0.000 2.514 350 F HA 0.422 4.949 4.527 0.001 0.000 0.281 350 F C 1.331 176.835 175.800 -0.494 0.000 1.060 350 F CA -0.128 57.592 58.000 -0.466 0.000 1.397 350 F CB -0.181 38.346 39.000 -0.787 0.000 1.129 350 F HN 0.283 nan 8.300 nan 0.000 0.620 351 H N -0.178 118.957 119.070 0.108 0.000 2.573 351 H HA 0.637 5.194 4.556 0.001 0.000 0.351 351 H C -0.614 174.808 175.328 0.156 0.000 1.163 351 H CA -0.826 55.237 56.048 0.025 0.000 1.205 351 H CB 1.698 31.359 29.762 -0.168 0.000 1.605 351 H HN -0.149 nan 8.280 nan 0.000 0.525 352 L N 0.705 122.136 121.223 0.347 0.000 2.332 352 L HA 0.302 4.642 4.340 0.001 0.000 0.269 352 L C 0.454 177.542 176.870 0.363 0.000 1.016 352 L CA -0.892 54.102 54.840 0.255 0.000 0.809 352 L CB 1.542 43.690 42.059 0.149 0.000 1.280 352 L HN 0.626 nan 8.230 nan 0.000 0.447 353 E N 1.340 121.673 120.200 0.222 0.000 2.413 353 E HA 0.023 4.373 4.350 0.001 0.000 0.263 353 E C -0.912 175.882 176.600 0.323 0.000 1.015 353 E CA 0.045 56.601 56.400 0.261 0.000 0.916 353 E CB 0.698 30.497 29.700 0.165 0.000 0.947 353 E HN 0.390 nan 8.360 nan 0.000 0.440 354 Q N 3.113 123.120 119.800 0.344 0.000 2.296 354 Q HA 0.234 4.575 4.340 0.001 0.000 0.254 354 Q C -1.850 174.090 176.000 -0.101 0.000 0.936 354 Q CA -0.505 55.392 55.803 0.156 0.000 0.834 354 Q CB 1.095 29.875 28.738 0.069 0.000 1.340 354 Q HN 0.344 nan 8.270 nan 0.000 0.428 355 K N 3.118 123.330 120.400 -0.313 0.000 2.174 355 K HA 0.365 4.685 4.320 0.001 0.000 0.275 355 K C -0.336 175.931 176.600 -0.554 0.000 1.015 355 K CA -0.193 55.758 56.287 -0.561 0.000 0.933 355 K CB 0.725 32.670 32.500 -0.925 0.000 1.025 355 K HN 0.591 nan 8.250 nan 0.000 0.463 356 F N 0.982 120.768 119.950 -0.273 0.000 2.728 356 F HA 0.111 4.638 4.527 0.001 0.000 0.314 356 F C 0.112 175.950 175.800 0.062 0.000 1.094 356 F CA -0.301 57.669 58.000 -0.050 0.000 1.217 356 F CB -0.021 38.947 39.000 -0.052 0.000 1.056 356 F HN 0.641 nan 8.300 nan 0.000 0.577 357 Y N -0.444 119.917 120.300 0.101 0.000 2.835 357 Y HA -0.498 4.052 4.550 0.001 0.000 0.470 357 Y C 2.133 178.077 175.900 0.073 0.000 1.154 357 Y CA 1.309 59.443 58.100 0.058 0.000 2.680 357 Y CB -1.844 36.628 38.460 0.021 0.000 1.184 357 Y HN 0.023 nan 8.280 nan 0.000 0.622 358 S N 0.404 116.257 115.700 0.255 0.000 2.577 358 S HA 0.280 4.750 4.470 0.001 0.000 0.219 358 S C 0.158 174.825 174.600 0.112 0.000 0.962 358 S CA -0.100 58.182 58.200 0.136 0.000 0.921 358 S CB -0.141 63.116 63.200 0.095 0.000 0.789 358 S HN 0.312 nan 8.310 nan 0.000 0.497 359 I N 3.500 124.169 120.570 0.165 0.000 2.664 359 I HA 0.104 4.274 4.170 0.001 0.000 0.284 359 I C 0.782 176.916 176.117 0.029 0.000 1.154 359 I CA 0.241 61.617 61.300 0.127 0.000 1.402 359 I CB -0.600 37.541 38.000 0.236 0.000 1.395 359 I HN 0.252 nan 8.210 nan 0.000 0.545 360 K N 4.258 124.652 120.400 -0.010 0.000 2.286 360 K HA 0.337 4.657 4.320 0.001 0.000 0.256 360 K C 0.369 176.891 176.600 -0.129 0.000 0.999 360 K CA -0.403 55.849 56.287 -0.059 0.000 0.908 360 K CB 0.520 32.992 32.500 -0.048 0.000 0.981 360 K HN 0.746 nan 8.250 nan 0.000 0.500 361 A N 1.070 123.795 122.820 -0.158 0.000 2.401 361 A HA 0.466 4.786 4.320 0.001 0.000 0.259 361 A C -0.311 177.158 177.584 -0.192 0.000 1.103 361 A CA -0.285 51.621 52.037 -0.217 0.000 0.789 361 A CB 0.380 19.246 19.000 -0.224 0.000 1.035 361 A HN 0.686 nan 8.150 nan 0.000 0.491 362 A N 1.559 124.263 122.820 -0.193 0.000 2.312 362 A HA 0.662 4.982 4.320 0.001 0.000 0.328 362 A C -0.681 176.855 177.584 -0.080 0.000 1.158 362 A CA -0.449 51.518 52.037 -0.117 0.000 0.821 362 A CB 0.268 19.203 19.000 -0.108 0.000 1.170 362 A HN 0.717 nan 8.150 nan 0.000 0.490 363 F N 2.874 122.770 119.950 -0.089 0.000 2.434 363 F HA 0.358 4.886 4.527 0.001 0.000 0.358 363 F C -2.005 173.737 175.800 -0.098 0.000 1.136 363 F CA -2.255 55.701 58.000 -0.074 0.000 1.157 363 F CB 0.792 39.766 39.000 -0.043 0.000 1.167 363 F HN 0.271 nan 8.300 nan 0.000 0.539 364 P HA 0.087 nan 4.420 nan 0.000 0.268 364 P C -0.700 176.594 177.300 -0.010 0.000 1.205 364 P CA 0.120 63.233 63.100 0.021 0.000 0.771 364 P CB 0.579 32.275 31.700 -0.007 0.000 0.858 365 T N 1.727 116.207 114.554 -0.122 0.000 2.807 365 T HA 0.414 4.764 4.350 0.001 0.000 0.279 365 T C -0.342 174.198 174.700 -0.267 0.000 0.993 365 T CA -0.364 61.599 62.100 -0.229 0.000 0.970 365 T CB 0.799 69.443 68.868 -0.373 0.000 0.950 365 T HN 0.128 nan 8.240 nan 0.000 0.441 366 S N 2.126 117.714 115.700 -0.186 0.000 2.478 366 S HA 0.774 5.244 4.470 0.001 0.000 0.312 366 S C -0.818 173.722 174.600 -0.100 0.000 1.094 366 S CA -0.496 57.628 58.200 -0.126 0.000 1.081 366 S CB 0.857 64.012 63.200 -0.075 0.000 1.007 366 S HN 0.740 nan 8.310 nan 0.000 0.475 367 S N 2.900 118.566 115.700 -0.056 0.000 2.542 367 S HA 0.707 5.177 4.470 0.001 0.000 0.276 367 S C -0.740 173.888 174.600 0.046 0.000 1.148 367 S CA 0.298 58.505 58.200 0.012 0.000 0.886 367 S CB 0.985 64.226 63.200 0.068 0.000 1.109 367 S HN 1.909 nan 8.310 nan 0.000 0.458 368 G N 1.600 110.424 108.800 0.040 0.000 3.152 368 G HA2 0.456 4.417 3.960 0.001 0.000 0.666 368 G HA3 0.456 4.417 3.960 0.001 0.000 0.666 368 G C 0.904 175.804 174.900 0.000 0.000 1.205 368 G CA 0.461 45.585 45.100 0.040 0.000 1.178 368 G HN 2.236 nan 8.290 nan 0.000 0.510 369 G N -0.115 108.676 108.800 -0.014 0.000 2.176 369 G HA2 -0.126 3.834 3.960 0.001 0.000 0.252 369 G HA3 -0.126 3.834 3.960 0.001 0.000 0.252 369 G C 0.474 175.316 174.900 -0.096 0.000 1.024 369 G CA 0.675 45.752 45.100 -0.039 0.000 0.755 369 G HN 1.436 nan 8.290 nan 0.000 0.507 370 L N 0.315 121.463 121.223 -0.127 0.000 2.325 370 L HA 0.788 5.129 4.340 0.001 0.000 0.279 370 L C 0.726 177.440 176.870 -0.260 0.000 1.054 370 L CA -1.061 53.646 54.840 -0.222 0.000 0.804 370 L CB 1.274 43.245 42.059 -0.147 0.000 1.200 370 L HN 0.578 nan 8.230 nan 0.000 0.436 371 H N 0.130 119.047 119.070 -0.254 0.000 2.960 371 H HA 0.429 4.986 4.556 0.001 0.000 0.338 371 H C -2.603 172.647 175.328 -0.129 0.000 1.261 371 H CA -2.045 53.804 56.048 -0.332 0.000 1.136 371 H CB 0.391 29.731 29.762 -0.704 0.000 1.875 371 H HN 0.107 nan 8.280 nan 0.000 0.550 372 P HA -0.102 nan 4.420 nan 0.000 0.216 372 P C 1.394 178.787 177.300 0.155 0.000 1.150 372 P CA 2.534 65.700 63.100 0.110 0.000 0.843 372 P CB -0.176 31.638 31.700 0.190 0.000 0.787 373 G N -0.752 108.288 108.800 0.400 0.000 2.920 373 G HA2 -0.115 3.845 3.960 0.001 0.000 0.208 373 G HA3 -0.115 3.845 3.960 0.001 0.000 0.208 373 G C 0.756 175.787 174.900 0.218 0.000 1.159 373 G CA 0.189 45.530 45.100 0.400 0.000 0.784 373 G HN 0.361 nan 8.290 nan 0.000 0.535 374 N N 0.011 118.571 118.700 -0.233 0.000 2.232 374 N HA 0.030 4.771 4.740 0.001 0.000 0.240 374 N C 1.336 176.726 175.510 -0.200 0.000 1.307 374 N CA -0.190 52.714 53.050 -0.243 0.000 0.859 374 N CB -0.590 37.655 38.487 -0.404 0.000 1.260 374 N HN 0.417 nan 8.380 nan 0.000 0.501 375 I N -3.695 116.783 120.570 -0.154 0.000 3.226 375 I HA 0.120 4.291 4.170 0.001 0.000 0.277 375 I C 2.069 178.136 176.117 -0.084 0.000 1.243 375 I CA 0.209 61.437 61.300 -0.119 0.000 1.459 375 I CB 0.033 37.961 38.000 -0.120 0.000 1.093 375 I HN -0.054 nan 8.210 nan 0.000 0.453 376 Q N 2.522 122.280 119.800 -0.070 0.000 2.050 376 Q HA -0.112 4.229 4.340 0.001 0.000 0.202 376 Q C -0.371 175.594 176.000 -0.057 0.000 0.980 376 Q CA 2.291 58.056 55.803 -0.063 0.000 0.840 376 Q CB -1.237 27.463 28.738 -0.062 0.000 0.898 376 Q HN 0.383 nan 8.270 nan 0.000 0.424 377 P HA -0.110 nan 4.420 nan 0.000 0.218 377 P C 1.646 178.924 177.300 -0.035 0.000 1.149 377 P CA 1.259 64.332 63.100 -0.044 0.000 0.817 377 P CB -0.327 31.347 31.700 -0.043 0.000 0.785 378 V N -0.876 119.010 119.914 -0.045 0.000 2.488 378 V HA -0.101 4.020 4.120 0.001 0.000 0.246 378 V C 2.184 178.259 176.094 -0.032 0.000 1.046 378 V CA 1.126 63.402 62.300 -0.039 0.000 1.053 378 V CB -1.030 30.763 31.823 -0.050 0.000 0.679 378 V HN -0.095 nan 8.190 nan 0.000 0.458 379 I N 1.439 121.986 120.570 -0.038 0.000 2.394 379 I HA -0.193 3.977 4.170 0.001 0.000 0.251 379 I C 2.657 178.761 176.117 -0.021 0.000 1.136 379 I CA 2.105 63.388 61.300 -0.029 0.000 1.425 379 I CB -0.329 37.648 38.000 -0.039 0.000 1.079 379 I HN 0.622 nan 8.210 nan 0.000 0.425 380 E N 1.646 121.832 120.200 -0.024 0.000 2.230 380 E HA -0.087 4.264 4.350 0.001 0.000 0.192 380 E C 2.123 178.720 176.600 -0.005 0.000 0.987 380 E CA 0.939 57.330 56.400 -0.016 0.000 0.841 380 E CB -0.051 29.638 29.700 -0.019 0.000 0.783 380 E HN 0.382 nan 8.360 nan 0.000 0.481 381 A N 1.469 124.286 122.820 -0.006 0.000 1.898 381 A HA 0.063 4.383 4.320 0.001 0.000 0.214 381 A C 2.116 179.699 177.584 -0.002 0.000 1.183 381 A CA 0.837 52.876 52.037 0.004 0.000 0.622 381 A CB -0.265 18.738 19.000 0.005 0.000 0.824 381 A HN 0.289 nan 8.150 nan 0.000 0.444 382 L N -1.805 119.413 121.223 -0.008 0.000 2.638 382 L HA 0.387 4.728 4.340 0.001 0.000 0.232 382 L C 1.246 178.116 176.870 -0.001 0.000 1.099 382 L CA 0.248 55.083 54.840 -0.010 0.000 0.883 382 L CB -0.339 41.711 42.059 -0.015 0.000 1.136 382 L HN 0.611 nan 8.230 nan 0.000 0.492 383 G N 1.053 109.853 108.800 0.000 0.000 2.660 383 G HA2 -0.295 3.665 3.960 0.001 0.000 0.215 383 G HA3 -0.295 3.665 3.960 0.001 0.000 0.215 383 G C 0.479 175.388 174.900 0.016 0.000 1.345 383 G CA 0.006 45.109 45.100 0.006 0.000 0.877 383 G HN 0.181 nan 8.290 nan 0.000 0.549 384 T N -3.092 111.478 114.554 0.026 0.000 3.060 384 T HA 0.298 4.649 4.350 0.001 0.000 0.249 384 T C 0.561 175.324 174.700 0.105 0.000 1.079 384 T CA 1.222 63.349 62.100 0.045 0.000 1.013 384 T CB 0.359 69.246 68.868 0.031 0.000 0.975 384 T HN 0.386 nan 8.240 nan 0.000 0.518 385 D N 2.759 123.225 120.400 0.111 0.000 2.631 385 D HA 0.394 5.035 4.640 0.001 0.000 0.227 385 D C 0.042 176.539 176.300 0.328 0.000 1.146 385 D CA -0.228 53.898 54.000 0.210 0.000 1.009 385 D CB -0.130 40.684 40.800 0.024 0.000 1.057 385 D HN 0.715 nan 8.370 nan 0.000 0.509 386 I N -2.864 117.909 120.570 0.339 0.000 3.102 386 I HA 0.547 4.718 4.170 0.001 0.000 0.310 386 I C -0.922 175.137 176.117 -0.097 0.000 1.246 386 I CA -1.225 60.183 61.300 0.179 0.000 0.979 386 I CB 2.010 40.043 38.000 0.055 0.000 1.267 386 I HN -0.356 nan 8.210 nan 0.000 0.451 387 V N 4.139 123.910 119.914 -0.238 0.000 2.427 387 V HA 0.457 4.577 4.120 0.001 0.000 0.286 387 V C 0.001 176.051 176.094 -0.074 0.000 1.034 387 V CA -0.450 61.692 62.300 -0.264 0.000 0.893 387 V CB 1.513 33.133 31.823 -0.338 0.000 0.982 387 V HN 0.467 nan 8.190 nan 0.000 0.452 388 L N 4.583 125.819 121.223 0.021 0.000 2.307 388 L HA 0.550 4.891 4.340 0.001 0.000 0.284 388 L C -0.112 176.833 176.870 0.125 0.000 1.023 388 L CA -0.252 54.618 54.840 0.050 0.000 0.810 388 L CB 1.573 43.662 42.059 0.050 0.000 1.231 388 L HN 0.539 nan 8.230 nan 0.000 0.423 389 Q N 4.078 123.930 119.800 0.086 0.000 2.331 389 Q HA 0.488 4.828 4.340 0.001 0.000 0.267 389 Q C -1.732 174.308 176.000 0.066 0.000 1.006 389 Q CA -0.759 55.103 55.803 0.098 0.000 0.818 389 Q CB 1.956 30.791 28.738 0.162 0.000 1.276 389 Q HN 0.445 nan 8.270 nan 0.000 0.450 390 L N 3.729 124.994 121.223 0.069 0.000 2.427 390 L HA 0.467 4.807 4.340 0.001 0.000 0.264 390 L C 0.791 177.681 176.870 0.032 0.000 0.989 390 L CA -0.133 54.741 54.840 0.057 0.000 0.865 390 L CB 1.870 43.985 42.059 0.093 0.000 1.209 390 L HN 0.802 nan 8.230 nan 0.000 0.430 391 G N 1.497 110.308 108.800 0.017 0.000 2.682 391 G HA2 0.098 4.059 3.960 0.001 0.000 0.221 391 G HA3 0.098 4.059 3.960 0.001 0.000 0.221 391 G C 1.279 176.191 174.900 0.020 0.000 1.386 391 G CA 0.605 45.717 45.100 0.019 0.000 0.909 391 G HN 0.687 nan 8.290 nan 0.000 0.558 392 G N 0.589 109.397 108.800 0.014 0.000 2.450 392 G HA2 0.070 4.031 3.960 0.001 0.000 0.220 392 G HA3 0.070 4.031 3.960 0.001 0.000 0.220 392 G C 1.597 176.479 174.900 -0.029 0.000 1.130 392 G CA 1.381 46.495 45.100 0.024 0.000 0.760 392 G HN 0.714 nan 8.290 nan 0.000 0.557 393 G N -0.963 107.740 108.800 -0.161 0.000 2.848 393 G HA2 0.199 4.159 3.960 0.001 0.000 0.208 393 G HA3 0.199 4.159 3.960 0.001 0.000 0.208 393 G C 1.399 176.247 174.900 -0.087 0.000 1.152 393 G CA 1.356 46.212 45.100 -0.407 0.000 0.789 393 G HN 0.387 nan 8.290 nan 0.000 0.531 394 T N 0.299 114.896 114.554 0.072 0.000 3.151 394 T HA 0.103 4.453 4.350 0.001 0.000 0.239 394 T C 2.178 177.000 174.700 0.203 0.000 0.979 394 T CA -0.006 62.189 62.100 0.158 0.000 1.194 394 T CB -0.045 68.898 68.868 0.124 0.000 0.982 394 T HN 0.055 nan 8.240 nan 0.000 0.428 395 L N 1.429 122.737 121.223 0.142 0.000 2.201 395 L HA 0.183 4.524 4.340 0.001 0.000 0.212 395 L C 2.471 179.462 176.870 0.201 0.000 1.105 395 L CA 1.174 56.090 54.840 0.127 0.000 0.775 395 L CB -0.517 41.578 42.059 0.061 0.000 0.913 395 L HN 0.370 nan 8.230 nan 0.000 0.440 396 G N -2.436 106.553 108.800 0.316 0.000 2.956 396 G HA2 -0.148 3.812 3.960 0.001 0.000 0.207 396 G HA3 -0.148 3.812 3.960 0.001 0.000 0.207 396 G C 0.609 175.718 174.900 0.348 0.000 1.162 396 G CA -0.223 45.115 45.100 0.397 0.000 0.796 396 G HN 0.306 nan 8.290 nan 0.000 0.527 397 H N 1.176 120.410 119.070 0.273 0.000 2.848 397 H HA 0.079 4.635 4.556 0.001 0.000 0.341 397 H C -1.346 173.928 175.328 -0.091 0.000 1.060 397 H CA -1.215 54.860 56.048 0.045 0.000 1.444 397 H CB 1.838 31.677 29.762 0.129 0.000 1.446 397 H HN -0.046 nan 8.280 nan 0.000 0.583 398 P HA -0.120 nan 4.420 nan 0.000 0.217 398 P C 0.259 177.524 177.300 -0.058 0.000 1.148 398 P CA 1.323 64.227 63.100 -0.327 0.000 0.828 398 P CB 0.358 31.769 31.700 -0.482 0.000 0.783 399 D N -1.309 119.210 120.400 0.199 0.000 2.424 399 D HA 0.328 4.968 4.640 0.001 0.000 0.220 399 D C 0.993 177.373 176.300 0.133 0.000 1.150 399 D CA 0.421 54.521 54.000 0.166 0.000 0.831 399 D CB 0.280 41.185 40.800 0.175 0.000 0.981 399 D HN 0.091 nan 8.370 nan 0.000 0.500 400 G N 1.541 110.432 108.800 0.152 0.000 2.619 400 G HA2 -0.178 3.782 3.960 0.001 0.000 0.686 400 G HA3 -0.178 3.782 3.960 0.001 0.000 0.686 400 G C -2.253 172.682 174.900 0.059 0.000 1.256 400 G CA -0.977 44.169 45.100 0.077 0.000 0.826 400 G HN -0.158 nan 8.290 nan 0.000 0.619 401 P HA -0.082 nan 4.420 nan 0.000 0.216 401 P C 2.298 179.576 177.300 -0.037 0.000 1.153 401 P CA 3.042 66.148 63.100 0.010 0.000 0.858 401 P CB -0.002 31.686 31.700 -0.019 0.000 0.789 402 A N -0.081 122.706 122.820 -0.055 0.000 1.902 402 A HA -0.135 4.185 4.320 0.001 0.000 0.217 402 A C 2.335 179.852 177.584 -0.111 0.000 1.181 402 A CA 2.269 54.259 52.037 -0.077 0.000 0.623 402 A CB -1.598 17.363 19.000 -0.065 0.000 0.818 402 A HN 0.215 nan 8.150 nan 0.000 0.443 403 A N -0.682 122.045 122.820 -0.156 0.000 1.968 403 A HA 0.228 4.549 4.320 0.001 0.000 0.217 403 A C 2.352 179.613 177.584 -0.538 0.000 1.169 403 A CA 1.596 53.458 52.037 -0.292 0.000 0.638 403 A CB -1.228 17.607 19.000 -0.276 0.000 0.812 403 A HN 0.714 nan 8.150 nan 0.000 0.446 404 G N -0.227 108.296 108.800 -0.461 0.000 2.442 404 G HA2 -0.030 3.930 3.960 0.001 0.000 0.219 404 G HA3 -0.030 3.930 3.960 0.001 0.000 0.219 404 G C 1.682 176.529 174.900 -0.089 0.000 1.141 404 G CA 1.454 46.413 45.100 -0.235 0.000 0.763 404 G HN 0.734 nan 8.290 nan 0.000 0.554 405 A N 0.810 123.598 122.820 -0.054 0.000 1.854 405 A HA 0.083 4.403 4.320 0.001 0.000 0.214 405 A C 2.421 179.980 177.584 -0.042 0.000 1.192 405 A CA 1.399 53.459 52.037 0.037 0.000 0.611 405 A CB -0.391 18.637 19.000 0.048 0.000 0.832 405 A HN 0.312 nan 8.150 nan 0.000 0.442 406 R N -0.280 120.174 120.500 -0.077 0.000 2.103 406 R HA -0.192 4.149 4.340 0.001 0.000 0.242 406 R C 2.422 178.673 176.300 -0.083 0.000 1.142 406 R CA 1.338 57.395 56.100 -0.072 0.000 0.960 406 R CB -0.563 29.697 30.300 -0.067 0.000 0.858 406 R HN 0.532 nan 8.270 nan 0.000 0.439 407 A N 0.734 123.489 122.820 -0.109 0.000 1.877 407 A HA -0.125 4.195 4.320 0.001 0.000 0.216 407 A C 2.412 179.945 177.584 -0.085 0.000 1.186 407 A CA 1.546 53.552 52.037 -0.052 0.000 0.620 407 A CB -0.614 18.386 19.000 -0.000 0.000 0.822 407 A HN 0.125 nan 8.150 nan 0.000 0.443 408 V N 0.341 120.144 119.914 -0.186 0.000 2.332 408 V HA -0.245 3.876 4.120 0.001 0.000 0.248 408 V C 2.696 178.550 176.094 -0.401 0.000 1.055 408 V CA 2.057 64.127 62.300 -0.384 0.000 1.038 408 V CB -0.835 30.480 31.823 -0.848 0.000 0.651 408 V HN 0.449 nan 8.190 nan 0.000 0.450 409 R N -0.135 120.166 120.500 -0.331 0.000 2.148 409 R HA -0.126 4.214 4.340 0.001 0.000 0.227 409 R C 2.240 178.453 176.300 -0.145 0.000 1.103 409 R CA 1.204 57.182 56.100 -0.203 0.000 0.983 409 R CB -0.511 29.731 30.300 -0.097 0.000 0.874 409 R HN 0.638 nan 8.270 nan 0.000 0.451 410 Q N -0.091 119.641 119.800 -0.114 0.000 2.046 410 Q HA -0.016 4.325 4.340 0.001 0.000 0.200 410 Q C 2.166 178.080 176.000 -0.143 0.000 0.975 410 Q CA 1.599 57.355 55.803 -0.077 0.000 0.836 410 Q CB -0.184 28.542 28.738 -0.020 0.000 0.896 410 Q HN 0.329 nan 8.270 nan 0.000 0.428 411 A N 0.691 123.442 122.820 -0.114 0.000 1.940 411 A HA -0.191 4.129 4.320 0.001 0.000 0.219 411 A C 2.001 179.468 177.584 -0.196 0.000 1.176 411 A CA 1.237 53.199 52.037 -0.125 0.000 0.631 411 A CB -0.607 18.353 19.000 -0.068 0.000 0.814 411 A HN 0.325 nan 8.150 nan 0.000 0.446 412 I N -0.548 119.903 120.570 -0.199 0.000 2.286 412 I HA -0.181 3.990 4.170 0.001 0.000 0.245 412 I C 1.896 177.893 176.117 -0.199 0.000 1.104 412 I CA 1.214 62.407 61.300 -0.178 0.000 1.397 412 I CB -0.375 37.531 38.000 -0.158 0.000 1.072 412 I HN 0.207 nan 8.210 nan 0.000 0.417 413 D N 1.183 121.447 120.400 -0.227 0.000 2.123 413 D HA -0.194 4.446 4.640 0.001 0.000 0.196 413 D C 2.247 178.279 176.300 -0.447 0.000 0.992 413 D CA 1.680 55.527 54.000 -0.256 0.000 0.833 413 D CB -0.199 40.485 40.800 -0.193 0.000 0.954 413 D HN 0.348 nan 8.370 nan 0.000 0.455 414 A N 0.767 123.134 122.820 -0.755 0.000 1.865 414 A HA -0.167 4.154 4.320 0.001 0.000 0.217 414 A C 2.412 179.761 177.584 -0.392 0.000 1.191 414 A CA 1.186 52.676 52.037 -0.911 0.000 0.623 414 A CB -0.778 17.687 19.000 -0.892 0.000 0.826 414 A HN 0.242 nan 8.150 nan 0.000 0.444 415 I N -0.749 119.663 120.570 -0.264 0.000 2.394 415 I HA -0.220 3.950 4.170 0.001 0.000 0.251 415 I C 2.358 178.402 176.117 -0.122 0.000 1.136 415 I CA 0.807 62.015 61.300 -0.153 0.000 1.425 415 I CB -0.323 37.606 38.000 -0.117 0.000 1.079 415 I HN 0.257 nan 8.210 nan 0.000 0.425 416 M N -0.102 119.419 119.600 -0.133 0.000 2.229 416 M HA -0.176 4.305 4.480 0.001 0.000 0.264 416 M C 1.917 178.170 176.300 -0.078 0.000 1.063 416 M CA 1.701 56.948 55.300 -0.088 0.000 1.114 416 M CB -0.932 31.620 32.600 -0.079 0.000 1.387 416 M HN 0.309 nan 8.290 nan 0.000 0.420 417 Q N -1.139 118.595 119.800 -0.110 0.000 2.319 417 Q HA 0.242 4.583 4.340 0.001 0.000 0.202 417 Q C 1.057 177.024 176.000 -0.055 0.000 0.896 417 Q CA 0.435 56.195 55.803 -0.072 0.000 0.942 417 Q CB 0.495 29.190 28.738 -0.072 0.000 1.083 417 Q HN 0.691 nan 8.270 nan 0.000 0.510 418 G N 1.213 109.971 108.800 -0.071 0.000 2.159 418 G HA2 -0.269 3.691 3.960 0.001 0.000 0.256 418 G HA3 -0.269 3.691 3.960 0.001 0.000 0.256 418 G C 0.098 174.979 174.900 -0.032 0.000 0.977 418 G CA -0.172 44.902 45.100 -0.044 0.000 0.652 418 G HN 0.320 nan 8.290 nan 0.000 0.531 419 I N 2.278 122.819 120.570 -0.048 0.000 2.337 419 I HA 0.258 4.428 4.170 0.001 0.000 0.291 419 I C -1.720 174.401 176.117 0.006 0.000 1.046 419 I CA -2.156 59.149 61.300 0.009 0.000 1.324 419 I CB 1.058 39.108 38.000 0.083 0.000 1.409 419 I HN -0.134 nan 8.210 nan 0.000 0.494 420 P HA -0.051 nan 4.420 nan 0.000 0.266 420 P C 0.845 178.203 177.300 0.097 0.000 1.193 420 P CA -0.202 62.924 63.100 0.043 0.000 0.770 420 P CB 0.535 32.264 31.700 0.048 0.000 0.836 421 L N 2.091 123.375 121.223 0.102 0.000 2.012 421 L HA -0.172 4.168 4.340 0.001 0.000 0.210 421 L C 1.650 178.642 176.870 0.203 0.000 1.073 421 L CA 2.088 57.026 54.840 0.163 0.000 0.748 421 L CB -1.323 40.852 42.059 0.193 0.000 0.891 421 L HN 0.456 nan 8.230 nan 0.000 0.431 422 D N -0.303 120.207 120.400 0.184 0.000 2.123 422 D HA -0.236 4.404 4.640 0.001 0.000 0.196 422 D C 2.057 178.436 176.300 0.131 0.000 0.992 422 D CA 1.215 55.306 54.000 0.151 0.000 0.833 422 D CB 0.075 40.961 40.800 0.143 0.000 0.954 422 D HN 0.472 nan 8.370 nan 0.000 0.455 423 E N -0.609 119.672 120.200 0.136 0.000 2.150 423 E HA -0.189 4.162 4.350 0.001 0.000 0.193 423 E C 1.848 178.550 176.600 0.171 0.000 0.985 423 E CA 0.476 56.951 56.400 0.125 0.000 0.814 423 E CB -0.014 29.753 29.700 0.112 0.000 0.752 423 E HN 0.269 nan 8.360 nan 0.000 0.466 424 Y N 0.121 120.473 120.300 0.087 0.000 2.395 424 Y HA 0.097 4.647 4.550 0.001 0.000 0.293 424 Y C 1.934 177.962 175.900 0.213 0.000 1.123 424 Y CA 0.952 59.135 58.100 0.137 0.000 1.227 424 Y CB -0.085 38.417 38.460 0.071 0.000 1.012 424 Y HN 0.125 nan 8.280 nan 0.000 0.552 425 A N 0.275 123.224 122.820 0.216 0.000 1.972 425 A HA -0.182 4.138 4.320 0.001 0.000 0.219 425 A C 2.125 179.743 177.584 0.056 0.000 1.169 425 A CA 1.630 53.757 52.037 0.149 0.000 0.635 425 A CB -0.446 18.630 19.000 0.127 0.000 0.810 425 A HN 0.476 nan 8.150 nan 0.000 0.446 426 K N -0.488 119.924 120.400 0.021 0.000 2.211 426 K HA -0.095 4.225 4.320 0.001 0.000 0.204 426 K C 1.178 177.708 176.600 -0.116 0.000 1.047 426 K CA 1.690 57.958 56.287 -0.033 0.000 0.935 426 K CB -0.217 32.270 32.500 -0.021 0.000 0.728 426 K HN 0.544 nan 8.250 nan 0.000 0.452 427 T N -0.893 113.528 114.554 -0.221 0.000 3.069 427 T HA 0.076 4.426 4.350 0.001 0.000 0.252 427 T C -0.401 173.849 174.700 -0.750 0.000 1.053 427 T CA 0.005 61.811 62.100 -0.489 0.000 0.964 427 T CB 0.014 68.474 68.868 -0.680 0.000 1.005 427 T HN 0.196 nan 8.240 nan 0.000 0.532 428 H N 0.002 118.970 119.070 -0.170 0.000 3.108 428 H HA 0.509 5.065 4.556 0.001 0.000 0.301 428 H C 1.062 176.366 175.328 -0.039 0.000 1.139 428 H CA -0.472 55.507 56.048 -0.117 0.000 1.552 428 H CB 0.927 30.603 29.762 -0.143 0.000 1.663 428 H HN 0.028 nan 8.280 nan 0.000 0.517 429 K N 2.148 122.575 120.400 0.044 0.000 2.063 429 K HA -0.198 4.122 4.320 0.001 0.000 0.208 429 K C 1.656 178.308 176.600 0.086 0.000 1.048 429 K CA 2.121 58.433 56.287 0.041 0.000 0.928 429 K CB -0.366 32.142 32.500 0.013 0.000 0.713 429 K HN 0.600 nan 8.250 nan 0.000 0.442 430 E N 0.148 120.405 120.200 0.094 0.000 2.051 430 E HA -0.105 4.245 4.350 0.001 0.000 0.192 430 E C 2.003 178.725 176.600 0.203 0.000 0.991 430 E CA 1.209 57.675 56.400 0.109 0.000 0.799 430 E CB -0.289 29.399 29.700 -0.019 0.000 0.748 430 E HN 0.409 nan 8.360 nan 0.000 0.449 431 L N 0.501 121.817 121.223 0.156 0.000 2.083 431 L HA -0.056 4.285 4.340 0.001 0.000 0.209 431 L C 2.020 178.980 176.870 0.150 0.000 1.083 431 L CA 2.011 56.952 54.840 0.168 0.000 0.752 431 L CB -0.809 41.351 42.059 0.168 0.000 0.899 431 L HN 0.112 nan 8.230 nan 0.000 0.433 432 A N -0.550 122.340 122.820 0.116 0.000 1.898 432 A HA -0.154 4.166 4.320 0.001 0.000 0.216 432 A C 2.326 179.919 177.584 0.016 0.000 1.181 432 A CA 1.285 53.358 52.037 0.061 0.000 0.620 432 A CB -0.486 18.537 19.000 0.038 0.000 0.819 432 A HN 0.417 nan 8.150 nan 0.000 0.442 433 R N -0.263 120.257 120.500 0.033 0.000 2.096 433 R HA -0.073 4.268 4.340 0.001 0.000 0.235 433 R C 2.397 178.553 176.300 -0.239 0.000 1.127 433 R CA 1.314 57.362 56.100 -0.087 0.000 0.968 433 R CB -1.010 29.276 30.300 -0.024 0.000 0.861 433 R HN 0.543 nan 8.270 nan 0.000 0.440 434 A N 1.379 124.186 122.820 -0.023 0.000 1.858 434 A HA -0.115 4.205 4.320 0.001 0.000 0.216 434 A C 2.355 179.935 177.584 -0.006 0.000 1.190 434 A CA 1.143 53.192 52.037 0.019 0.000 0.617 434 A CB -0.673 18.559 19.000 0.387 0.000 0.827 434 A HN 0.202 nan 8.150 nan 0.000 0.443 435 L N -0.651 120.592 121.223 0.033 0.000 2.191 435 L HA -0.192 4.149 4.340 0.001 0.000 0.212 435 L C 2.590 179.391 176.870 -0.116 0.000 1.103 435 L CA 1.592 56.414 54.840 -0.031 0.000 0.769 435 L CB -0.507 41.532 42.059 -0.034 0.000 0.908 435 L HN 0.590 nan 8.230 nan 0.000 0.438 436 E N 0.805 120.918 120.200 -0.146 0.000 2.077 436 E HA -0.275 4.076 4.350 0.001 0.000 0.193 436 E C 2.223 178.670 176.600 -0.256 0.000 0.989 436 E CA 1.298 57.592 56.400 -0.175 0.000 0.800 436 E CB 0.133 29.731 29.700 -0.170 0.000 0.746 436 E HN 0.357 nan 8.360 nan 0.000 0.452 437 K N -0.811 119.334 120.400 -0.425 0.000 2.116 437 K HA -0.093 4.227 4.320 0.001 0.000 0.203 437 K C 1.481 177.749 176.600 -0.554 0.000 1.052 437 K CA 1.088 56.995 56.287 -0.632 0.000 0.952 437 K CB 0.128 31.952 32.500 -1.126 0.000 0.729 437 K HN 0.238 nan 8.250 nan 0.000 0.446 438 W N 0.228 121.370 121.300 -0.262 0.000 2.873 438 W HA 0.270 4.931 4.660 0.001 0.000 0.282 438 W C 1.107 177.453 176.519 -0.289 0.000 1.118 438 W CA 0.602 57.718 57.345 -0.383 0.000 1.480 438 W CB -0.268 28.697 29.460 -0.825 0.000 0.954 438 W HN 0.387 nan 8.180 nan 0.000 0.591 439 G N 1.610 110.383 108.800 -0.045 0.000 2.574 439 G HA2 -0.318 3.642 3.960 0.001 0.000 0.286 439 G HA3 -0.318 3.642 3.960 0.001 0.000 0.286 439 G C 0.195 175.017 174.900 -0.130 0.000 1.212 439 G CA 0.819 45.833 45.100 -0.142 0.000 0.979 439 G HN 0.392 nan 8.290 nan 0.000 0.557 440 H N -0.434 118.754 119.070 0.196 0.000 2.475 440 H HA 0.491 5.047 4.556 0.001 0.000 0.276 440 H C 0.852 176.306 175.328 0.211 0.000 1.126 440 H CA 0.308 56.487 56.048 0.219 0.000 1.023 440 H CB -0.087 29.745 29.762 0.116 0.000 1.669 440 H HN 0.381 nan 8.280 nan 0.000 0.573 441 V N 1.940 122.052 119.914 0.329 0.000 2.775 441 V HA 0.087 4.207 4.120 0.001 0.000 0.299 441 V C 0.259 176.508 176.094 0.258 0.000 1.062 441 V CA 0.178 62.624 62.300 0.243 0.000 1.063 441 V CB 1.359 33.288 31.823 0.175 0.000 0.994 441 V HN 0.301 nan 8.190 nan 0.000 0.483 442 T N 8.459 123.100 114.554 0.144 0.000 2.781 442 T HA 0.431 4.781 4.350 0.001 0.000 0.305 442 T C -2.460 172.290 174.700 0.084 0.000 1.001 442 T CA -0.662 61.492 62.100 0.090 0.000 0.950 442 T CB 1.039 69.939 68.868 0.054 0.000 0.955 442 T HN 0.638 nan 8.240 nan 0.000 0.471 443 P HA 0.495 nan 4.420 nan 0.000 0.272 443 P C -0.711 176.617 177.300 0.048 0.000 1.230 443 P CA -0.399 62.741 63.100 0.066 0.000 0.788 443 P CB 0.716 32.447 31.700 0.052 0.000 0.949 444 V N 0.000 119.941 119.914 0.046 0.000 2.409 444 V HA 0.000 4.120 4.120 0.001 0.000 0.244 444 V CA 0.000 62.323 62.300 0.038 0.000 1.235 444 V CB 0.000 31.846 31.823 0.037 0.000 1.184 444 V HN 0.000 nan 8.190 nan 0.000 0.556