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 1bq6_1_A DATA FIRST_RESID 2 DATA SEQUENCE VSVSEIRKAQ RAEGPATILA IGTANPANCV EQSTYPDFYF KITNSEHKTE DATA SEQUENCE LKEKFQRMCD KSMIKRRYMY LTEEILKENP NVCEYMAPSL DARQDMVVVE DATA SEQUENCE VPRLGKEAAV KAIKEWGQPK SKITHLIVCT TSGVDMPGAD YQLTKLLGLR DATA SEQUENCE PYVKRYMMYQ QGXFAGGTVL RLAKDLAENN KGARVLVVCS EVTAVTFRGP DATA SEQUENCE SDTHLDSLVG QALFGDGAAA LIVGSDPVPE IEKPIFEMVW TAQTIAPDSE DATA SEQUENCE GAIDGHLREA GLTFHLLKDV PGIVSKNITK ALVEAFEPLG ISDYNSIFWI DATA SEQUENCE AHPGGPAILD QVEQKLALKP EKMNATREVL SEYGNMSSAC VLFILDEMRK DATA SEQUENCE KSTQNGLKTT GEGLEWGVLF GFGPGLTIET VVLRSVAI 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.095 176.094 0.002 0.000 1.182 2 V CA 0.000 62.301 62.300 0.001 0.000 1.235 2 V CB 0.000 31.824 31.823 0.001 0.000 1.184 3 S N 2.385 118.087 115.700 0.003 0.000 2.399 3 S HA 0.391 4.861 4.470 0.001 0.000 0.301 3 S C 0.786 175.388 174.600 0.004 0.000 1.093 3 S CA -0.304 57.898 58.200 0.003 0.000 1.077 3 S CB 1.249 64.451 63.200 0.003 0.000 0.980 3 S HN 0.591 nan 8.310 nan 0.000 0.494 4 V N 5.291 125.208 119.914 0.004 0.000 2.626 4 V HA -0.106 4.015 4.120 0.001 0.000 0.252 4 V C 2.526 178.624 176.094 0.006 0.000 1.067 4 V CA 2.064 64.367 62.300 0.005 0.000 1.081 4 V CB -0.742 31.084 31.823 0.006 0.000 0.686 4 V HN 0.985 nan 8.190 nan 0.000 0.468 5 S N -0.058 115.645 115.700 0.006 0.000 2.387 5 S HA -0.194 4.276 4.470 0.001 0.000 0.226 5 S C 1.760 176.364 174.600 0.006 0.000 1.026 5 S CA 1.329 59.533 58.200 0.006 0.000 0.972 5 S CB -0.367 62.836 63.200 0.005 0.000 0.814 5 S HN 0.704 nan 8.310 nan 0.000 0.477 6 E N 1.241 121.444 120.200 0.006 0.000 2.072 6 E HA -0.008 4.342 4.350 0.001 0.000 0.191 6 E C 2.015 178.620 176.600 0.007 0.000 0.985 6 E CA 1.281 57.685 56.400 0.006 0.000 0.801 6 E CB -0.396 29.307 29.700 0.005 0.000 0.750 6 E HN 0.564 nan 8.360 nan 0.000 0.452 7 I N 0.763 121.338 120.570 0.007 0.000 2.226 7 I HA -0.274 3.896 4.170 0.001 0.000 0.245 7 I C 2.631 178.754 176.117 0.011 0.000 1.100 7 I CA 0.959 62.264 61.300 0.008 0.000 1.374 7 I CB -0.130 37.875 38.000 0.008 0.000 1.057 7 I HN -0.010 nan 8.210 nan 0.000 0.413 8 R N 1.565 122.071 120.500 0.010 0.000 2.073 8 R HA -0.214 4.126 4.340 0.001 0.000 0.234 8 R C 2.198 178.505 176.300 0.012 0.000 1.134 8 R CA 1.801 57.908 56.100 0.012 0.000 0.952 8 R CB -0.328 29.978 30.300 0.010 0.000 0.850 8 R HN 0.142 nan 8.270 nan 0.000 0.433 9 K N -0.530 119.876 120.400 0.010 0.000 2.057 9 K HA -0.038 4.283 4.320 0.001 0.000 0.207 9 K C 1.715 178.322 176.600 0.012 0.000 1.049 9 K CA 1.609 57.901 56.287 0.010 0.000 0.931 9 K CB -0.270 32.235 32.500 0.009 0.000 0.714 9 K HN 0.259 nan 8.250 nan 0.000 0.440 10 A N 0.207 123.034 122.820 0.012 0.000 2.119 10 A HA -0.102 4.218 4.320 0.001 0.000 0.216 10 A C 1.962 179.556 177.584 0.017 0.000 1.152 10 A CA 1.119 53.164 52.037 0.013 0.000 0.708 10 A CB -0.331 18.676 19.000 0.011 0.000 0.805 10 A HN 0.516 nan 8.150 nan 0.000 0.460 11 Q N -0.027 119.784 119.800 0.018 0.000 2.331 11 Q HA -0.035 4.305 4.340 0.001 0.000 0.203 11 Q C 0.941 176.957 176.000 0.027 0.000 0.944 11 Q CA 0.095 55.913 55.803 0.024 0.000 0.892 11 Q CB 0.088 28.841 28.738 0.025 0.000 0.983 11 Q HN 0.792 nan 8.270 nan 0.000 0.482 12 R N -0.494 120.018 120.500 0.020 0.000 2.532 12 R HA 0.659 5.000 4.340 0.001 0.000 0.272 12 R C -0.614 175.695 176.300 0.014 0.000 1.032 12 R CA -0.140 55.969 56.100 0.015 0.000 1.089 12 R CB 0.937 31.243 30.300 0.010 0.000 1.098 12 R HN -0.050 nan 8.270 nan 0.000 0.526 13 A N 0.780 123.605 122.820 0.008 0.000 2.259 13 A HA 0.152 4.472 4.320 0.001 0.000 0.278 13 A C 0.554 178.143 177.584 0.007 0.000 1.107 13 A CA -0.232 51.810 52.037 0.008 0.000 0.828 13 A CB 0.789 19.789 19.000 0.000 0.000 1.111 13 A HN 0.956 nan 8.150 nan 0.000 0.498 14 E N -0.505 119.700 120.200 0.009 0.000 2.192 14 E HA 0.250 4.600 4.350 0.001 0.000 0.196 14 E C 1.062 177.668 176.600 0.011 0.000 0.922 14 E CA 0.995 57.401 56.400 0.011 0.000 0.924 14 E CB -0.453 29.255 29.700 0.013 0.000 0.911 14 E HN 0.805 nan 8.360 nan 0.000 0.478 15 G N 1.017 109.824 108.800 0.011 0.000 2.557 15 G HA2 0.435 4.395 3.960 0.001 0.000 0.292 15 G HA3 0.435 4.395 3.960 0.001 0.000 0.292 15 G C -2.375 172.531 174.900 0.010 0.000 1.237 15 G CA -1.177 43.931 45.100 0.013 0.000 0.978 15 G HN 0.146 nan 8.290 nan 0.000 0.498 16 P HA 0.276 nan 4.420 nan 0.000 0.271 16 P C -0.056 177.245 177.300 0.002 0.000 1.216 16 P CA -0.062 63.048 63.100 0.016 0.000 0.776 16 P CB 0.889 32.610 31.700 0.034 0.000 0.881 17 A N 3.372 126.185 122.820 -0.012 0.000 2.546 17 A HA 0.299 4.619 4.320 0.001 0.000 0.243 17 A C 0.361 177.939 177.584 -0.010 0.000 1.063 17 A CA 0.729 52.748 52.037 -0.030 0.000 0.757 17 A CB -0.759 18.207 19.000 -0.056 0.000 0.991 17 A HN 0.531 nan 8.150 nan 0.000 0.503 18 T N 3.186 117.730 114.554 -0.016 0.000 2.861 18 T HA 0.481 4.832 4.350 0.001 0.000 0.287 18 T C -0.043 174.651 174.700 -0.010 0.000 1.003 18 T CA -0.201 61.901 62.100 0.003 0.000 0.977 18 T CB 0.965 69.835 68.868 0.003 0.000 0.996 18 T HN 0.465 nan 8.240 nan 0.000 0.448 19 I N 3.684 124.272 120.570 0.029 0.000 2.396 19 I HA 0.173 4.344 4.170 0.001 0.000 0.289 19 I C 0.784 176.894 176.117 -0.011 0.000 1.056 19 I CA -0.024 61.285 61.300 0.015 0.000 1.365 19 I CB 0.686 38.748 38.000 0.104 0.000 1.407 19 I HN 0.566 nan 8.210 nan 0.000 0.509 20 L N 6.552 127.742 121.223 -0.055 0.000 2.731 20 L HA 0.516 4.857 4.340 0.001 0.000 0.240 20 L C 0.527 177.398 176.870 0.002 0.000 1.120 20 L CA 0.015 54.843 54.840 -0.020 0.000 0.913 20 L CB 0.191 42.239 42.059 -0.018 0.000 1.213 20 L HN 0.725 nan 8.230 nan 0.000 0.515 21 A N 0.653 123.448 122.820 -0.042 0.000 2.594 21 A HA 0.754 5.074 4.320 0.001 0.000 0.296 21 A C -1.486 176.073 177.584 -0.043 0.000 1.056 21 A CA -0.344 51.683 52.037 -0.016 0.000 0.693 21 A CB 1.242 20.257 19.000 0.025 0.000 1.278 21 A HN 0.035 nan 8.150 nan 0.000 0.408 22 I N 0.934 121.482 120.570 -0.037 0.000 2.569 22 I HA 0.665 4.835 4.170 0.001 0.000 0.290 22 I C 0.342 176.403 176.117 -0.093 0.000 1.088 22 I CA -0.595 60.665 61.300 -0.066 0.000 1.047 22 I CB 2.627 40.598 38.000 -0.050 0.000 1.237 22 I HN 0.882 nan 8.210 nan 0.000 0.421 23 G N 2.615 111.337 108.800 -0.130 0.000 2.571 23 G HA2 0.772 4.732 3.960 0.001 0.000 0.304 23 G HA3 0.772 4.732 3.960 0.001 0.000 0.304 23 G C -0.905 173.840 174.900 -0.257 0.000 1.314 23 G CA -0.506 44.502 45.100 -0.153 0.000 0.975 23 G HN 0.604 nan 8.290 nan 0.000 0.485 24 T N -2.006 112.356 114.554 -0.320 0.000 2.887 24 T HA 0.905 5.256 4.350 0.001 0.000 0.292 24 T C -0.354 174.210 174.700 -0.227 0.000 1.087 24 T CA -0.339 61.470 62.100 -0.485 0.000 1.009 24 T CB 2.119 70.275 68.868 -1.187 0.000 1.203 24 T HN 1.968 nan 8.240 nan 0.000 0.518 25 A N 1.199 123.957 122.820 -0.102 0.000 2.612 25 A HA 0.851 5.172 4.320 0.001 0.000 0.293 25 A C -1.526 176.123 177.584 0.108 0.000 1.075 25 A CA -1.108 50.932 52.037 0.006 0.000 0.680 25 A CB 1.334 20.333 19.000 -0.000 0.000 1.279 25 A HN 0.951 nan 8.150 nan 0.000 0.411 26 N N 0.058 118.782 118.700 0.041 0.000 2.494 26 N HA 0.676 5.416 4.740 0.001 0.000 0.270 26 N C -3.185 172.354 175.510 0.049 0.000 1.285 26 N CA -1.220 51.857 53.050 0.046 0.000 0.812 26 N CB 1.820 40.248 38.487 -0.098 0.000 1.557 26 N HN 0.383 nan 8.380 nan 0.000 0.487 27 P HA 0.046 nan 4.420 nan 0.000 0.266 27 P C -0.046 177.357 177.300 0.172 0.000 1.193 27 P CA -0.050 63.150 63.100 0.167 0.000 0.770 27 P CB 0.547 32.382 31.700 0.226 0.000 0.836 28 A N 2.632 125.530 122.820 0.129 0.000 2.015 28 A HA -0.126 4.194 4.320 0.001 0.000 0.219 28 A C 1.192 178.886 177.584 0.182 0.000 1.163 28 A CA 0.887 53.001 52.037 0.129 0.000 0.646 28 A CB -0.993 18.051 19.000 0.074 0.000 0.806 28 A HN 0.618 nan 8.150 nan 0.000 0.448 29 N N 0.264 119.052 118.700 0.147 0.000 2.406 29 N HA 0.099 4.840 4.740 0.001 0.000 0.265 29 N C -0.784 174.769 175.510 0.072 0.000 1.203 29 N CA -0.043 53.054 53.050 0.078 0.000 0.945 29 N CB -0.048 38.448 38.487 0.014 0.000 1.165 29 N HN 0.271 nan 8.380 nan 0.000 0.485 30 C N 5.321 124.617 119.300 -0.007 0.000 2.265 30 C HA 0.555 5.016 4.460 0.001 0.000 0.332 30 C C -0.386 174.450 174.990 -0.256 0.000 1.248 30 C CA -0.599 58.258 59.018 -0.268 0.000 1.727 30 C CB -1.055 26.570 27.740 -0.192 0.000 2.348 30 C HN 0.467 nan 8.230 nan 0.000 0.519 31 V N 7.735 127.462 119.914 -0.311 0.000 2.347 31 V HA 0.309 4.429 4.120 0.001 0.000 0.280 31 V C 0.107 176.075 176.094 -0.210 0.000 1.021 31 V CA -0.311 61.852 62.300 -0.228 0.000 0.847 31 V CB 1.217 32.916 31.823 -0.206 0.000 0.990 31 V HN 0.865 nan 8.190 nan 0.000 0.444 32 E N 3.198 123.322 120.200 -0.128 0.000 2.344 32 E HA 0.071 4.422 4.350 0.001 0.000 0.270 32 E C 0.521 177.104 176.600 -0.028 0.000 1.021 32 E CA -0.180 56.166 56.400 -0.089 0.000 0.887 32 E CB 1.098 30.769 29.700 -0.048 0.000 0.997 32 E HN 0.607 nan 8.360 nan 0.000 0.429 33 Q N 2.430 122.192 119.800 -0.063 0.000 2.123 33 Q HA -0.159 4.181 4.340 0.001 0.000 0.199 33 Q C 1.896 177.916 176.000 0.034 0.000 0.966 33 Q CA 1.916 57.701 55.803 -0.030 0.000 0.845 33 Q CB -0.027 28.655 28.738 -0.093 0.000 0.907 33 Q HN 0.669 nan 8.270 nan 0.000 0.439 34 S N -1.061 114.644 115.700 0.009 0.000 2.387 34 S HA -0.185 4.285 4.470 0.001 0.000 0.230 34 S C 1.769 176.406 174.600 0.061 0.000 1.035 34 S CA 1.633 59.843 58.200 0.017 0.000 1.014 34 S CB -0.961 62.241 63.200 0.003 0.000 0.836 34 S HN 0.550 nan 8.310 nan 0.000 0.466 35 T N -3.365 111.250 114.554 0.101 0.000 3.092 35 T HA 0.295 4.645 4.350 0.001 0.000 0.258 35 T C 1.070 175.921 174.700 0.251 0.000 1.031 35 T CA -0.331 61.855 62.100 0.142 0.000 0.925 35 T CB -0.434 68.502 68.868 0.114 0.000 1.036 35 T HN 0.327 nan 8.240 nan 0.000 0.544 36 Y N 3.312 123.700 120.300 0.147 0.000 2.181 36 Y HA 0.114 4.664 4.550 0.001 0.000 0.288 36 Y C -1.068 175.117 175.900 0.476 0.000 1.146 36 Y CA 0.721 58.995 58.100 0.289 0.000 1.164 36 Y CB -1.061 37.519 38.460 0.199 0.000 0.982 36 Y HN 0.207 nan 8.280 nan 0.000 0.515 37 P HA -0.168 nan 4.420 nan 0.000 0.216 37 P C 1.193 178.737 177.300 0.406 0.000 1.150 37 P CA 2.263 65.691 63.100 0.547 0.000 0.843 37 P CB 0.014 31.899 31.700 0.309 0.000 0.787 38 D N -1.855 118.698 120.400 0.254 0.000 2.117 38 D HA -0.174 4.467 4.640 0.001 0.000 0.198 38 D C 1.655 178.078 176.300 0.206 0.000 0.982 38 D CA 0.870 54.988 54.000 0.197 0.000 0.828 38 D CB -0.731 40.161 40.800 0.153 0.000 0.967 38 D HN 0.002 nan 8.370 nan 0.000 0.464 39 F N -0.142 119.860 119.950 0.087 0.000 2.102 39 F HA -0.191 4.336 4.527 0.001 0.000 0.298 39 F C 2.116 177.925 175.800 0.016 0.000 1.105 39 F CA 1.431 59.459 58.000 0.047 0.000 1.239 39 F CB -0.753 38.284 39.000 0.061 0.000 0.991 39 F HN 0.061 nan 8.300 nan 0.000 0.474 40 Y N -0.546 119.624 120.300 -0.216 0.000 2.220 40 Y HA -0.168 4.382 4.550 0.001 0.000 0.291 40 Y C 1.931 177.661 175.900 -0.284 0.000 1.129 40 Y CA 1.710 59.600 58.100 -0.349 0.000 1.161 40 Y CB -0.876 37.314 38.460 -0.450 0.000 0.997 40 Y HN 0.064 nan 8.280 nan 0.000 0.522 41 F N 0.463 120.278 119.950 -0.225 0.000 2.325 41 F HA -0.041 4.487 4.527 0.001 0.000 0.299 41 F C 2.192 177.836 175.800 -0.260 0.000 1.090 41 F CA 1.374 59.203 58.000 -0.285 0.000 1.392 41 F CB -0.262 38.679 39.000 -0.098 0.000 1.053 41 F HN -0.047 nan 8.300 nan 0.000 0.521 42 K N -0.108 120.237 120.400 -0.092 0.000 2.031 42 K HA -0.084 4.236 4.320 0.001 0.000 0.205 42 K C 1.926 178.377 176.600 -0.249 0.000 1.049 42 K CA 0.895 57.103 56.287 -0.132 0.000 0.939 42 K CB -0.445 31.998 32.500 -0.095 0.000 0.717 42 K HN 0.059 nan 8.250 nan 0.000 0.438 43 I N 1.048 121.357 120.570 -0.435 0.000 2.493 43 I HA -0.188 3.983 4.170 0.001 0.000 0.254 43 I C 1.402 177.345 176.117 -0.290 0.000 1.160 43 I CA 1.444 62.497 61.300 -0.412 0.000 1.445 43 I CB -0.270 37.337 38.000 -0.656 0.000 1.086 43 I HN 0.271 nan 8.210 nan 0.000 0.433 44 T N -3.125 111.196 114.554 -0.388 0.000 3.188 44 T HA 0.160 4.511 4.350 0.001 0.000 0.250 44 T C 0.723 175.268 174.700 -0.259 0.000 1.077 44 T CA 0.062 61.941 62.100 -0.367 0.000 0.967 44 T CB -1.191 67.266 68.868 -0.685 0.000 1.006 44 T HN 0.504 nan 8.240 nan 0.000 0.552 45 N N 0.599 119.190 118.700 -0.180 0.000 2.727 45 N HA -0.151 4.589 4.740 0.001 0.000 0.249 45 N C -0.381 175.129 175.510 0.001 0.000 1.048 45 N CA 0.443 53.450 53.050 -0.072 0.000 0.714 45 N CB -1.066 37.392 38.487 -0.048 0.000 0.959 45 N HN 0.433 nan 8.380 nan 0.000 0.544 46 S N -0.589 115.076 115.700 -0.059 0.000 2.741 46 S HA 0.108 4.579 4.470 0.001 0.000 0.247 46 S C 0.971 175.624 174.600 0.089 0.000 1.050 46 S CA -0.655 57.518 58.200 -0.044 0.000 1.025 46 S CB 0.679 63.670 63.200 -0.348 0.000 0.897 46 S HN 0.242 nan 8.310 nan 0.000 0.508 47 E N 1.885 122.187 120.200 0.169 0.000 2.268 47 E HA -0.155 4.195 4.350 0.001 0.000 0.195 47 E C 1.705 178.372 176.600 0.112 0.000 0.995 47 E CA 0.876 57.364 56.400 0.146 0.000 0.836 47 E CB -0.203 29.562 29.700 0.109 0.000 0.763 47 E HN 0.787 nan 8.360 nan 0.000 0.491 48 H N 0.667 119.767 119.070 0.049 0.000 2.491 48 H HA 0.056 4.613 4.556 0.001 0.000 0.290 48 H C 0.322 175.676 175.328 0.044 0.000 1.050 48 H CA 0.513 56.581 56.048 0.032 0.000 1.309 48 H CB -0.350 29.423 29.762 0.017 0.000 1.392 48 H HN -0.061 nan 8.280 nan 0.000 0.554 49 K N 2.071 122.212 120.400 -0.431 0.000 2.278 49 K HA 0.093 4.413 4.320 0.001 0.000 0.237 49 K C 0.572 177.117 176.600 -0.091 0.000 1.229 49 K CA -0.072 56.073 56.287 -0.238 0.000 1.155 49 K CB 0.400 32.773 32.500 -0.211 0.000 1.590 49 K HN 0.116 nan 8.250 nan 0.000 0.290 50 T N 1.370 115.879 114.554 -0.074 0.000 2.708 50 T HA -0.130 4.221 4.350 0.001 0.000 0.266 50 T C 1.518 176.162 174.700 -0.093 0.000 1.037 50 T CA 1.289 63.340 62.100 -0.081 0.000 1.146 50 T CB 0.079 68.924 68.868 -0.039 0.000 0.865 50 T HN 0.400 nan 8.240 nan 0.000 0.435 51 E N 0.750 120.916 120.200 -0.056 0.000 2.152 51 E HA 0.030 4.380 4.350 0.001 0.000 0.192 51 E C 2.142 178.716 176.600 -0.042 0.000 0.983 51 E CA 0.348 56.722 56.400 -0.044 0.000 0.818 51 E CB -0.513 29.174 29.700 -0.021 0.000 0.758 51 E HN 0.286 nan 8.360 nan 0.000 0.467 52 L N 1.768 122.976 121.223 -0.024 0.000 2.046 52 L HA -0.141 4.200 4.340 0.001 0.000 0.208 52 L C 2.277 179.114 176.870 -0.055 0.000 1.077 52 L CA 1.819 56.688 54.840 0.048 0.000 0.747 52 L CB -0.401 41.750 42.059 0.152 0.000 0.896 52 L HN -0.023 nan 8.230 nan 0.000 0.432 53 K N -0.517 119.612 120.400 -0.453 0.000 2.097 53 K HA -0.219 4.101 4.320 0.001 0.000 0.206 53 K C 1.909 178.290 176.600 -0.364 0.000 1.049 53 K CA 1.806 57.459 56.287 -1.056 0.000 0.933 53 K CB -0.089 31.705 32.500 -1.177 0.000 0.717 53 K HN 0.476 nan 8.250 nan 0.000 0.442 54 E N 0.457 120.539 120.200 -0.196 0.000 2.077 54 E HA -0.214 4.136 4.350 0.001 0.000 0.193 54 E C 2.028 178.612 176.600 -0.027 0.000 0.989 54 E CA 1.242 57.589 56.400 -0.089 0.000 0.800 54 E CB 0.013 29.675 29.700 -0.063 0.000 0.746 54 E HN 0.249 nan 8.360 nan 0.000 0.452 55 K N 0.209 120.615 120.400 0.010 0.000 2.063 55 K HA -0.188 4.132 4.320 0.001 0.000 0.208 55 K C 1.986 178.668 176.600 0.136 0.000 1.048 55 K CA 1.153 57.481 56.287 0.069 0.000 0.928 55 K CB -0.166 32.391 32.500 0.094 0.000 0.713 55 K HN 0.040 nan 8.250 nan 0.000 0.442 56 F N 1.947 121.903 119.950 0.010 0.000 2.186 56 F HA -0.173 4.354 4.527 0.001 0.000 0.299 56 F C 2.452 178.281 175.800 0.048 0.000 1.090 56 F CA 1.707 59.757 58.000 0.083 0.000 1.307 56 F CB -0.409 38.736 39.000 0.242 0.000 1.019 56 F HN 0.129 nan 8.300 nan 0.000 0.489 57 Q N 0.422 120.222 119.800 0.000 0.000 2.124 57 Q HA -0.160 4.181 4.340 0.001 0.000 0.202 57 Q C 2.299 178.240 176.000 -0.099 0.000 0.977 57 Q CA 1.726 57.477 55.803 -0.087 0.000 0.850 57 Q CB -0.188 28.525 28.738 -0.042 0.000 0.901 57 Q HN 0.356 nan 8.270 nan 0.000 0.429 58 R N -0.705 119.762 120.500 -0.055 0.000 2.081 58 R HA -0.073 4.268 4.340 0.001 0.000 0.235 58 R C 2.394 178.653 176.300 -0.069 0.000 1.131 58 R CA 1.752 57.824 56.100 -0.048 0.000 0.960 58 R CB -0.296 29.993 30.300 -0.019 0.000 0.856 58 R HN 0.381 nan 8.270 nan 0.000 0.436 59 M N -0.197 119.356 119.600 -0.077 0.000 2.080 59 M HA -0.246 4.234 4.480 0.001 0.000 0.260 59 M C 2.496 178.688 176.300 -0.179 0.000 1.068 59 M CA 1.501 56.743 55.300 -0.096 0.000 1.109 59 M CB -0.405 32.163 32.600 -0.054 0.000 1.342 59 M HN 0.269 nan 8.290 nan 0.000 0.405 60 C N 0.390 119.498 119.300 -0.319 0.000 2.440 60 C HA -0.117 4.344 4.460 0.001 0.000 0.278 60 C C 2.178 177.076 174.990 -0.154 0.000 1.295 60 C CA 0.698 59.546 59.018 -0.283 0.000 1.738 60 C CB -1.024 26.506 27.740 -0.351 0.000 1.987 60 C HN 0.531 nan 8.230 nan 0.000 0.492 61 D N 0.713 121.040 120.400 -0.122 0.000 2.219 61 D HA -0.075 4.566 4.640 0.001 0.000 0.205 61 D C 2.048 178.307 176.300 -0.068 0.000 0.970 61 D CA 1.004 54.957 54.000 -0.078 0.000 0.851 61 D CB -0.341 40.423 40.800 -0.059 0.000 0.943 61 D HN 0.540 nan 8.370 nan 0.000 0.488 62 K N 0.442 120.801 120.400 -0.068 0.000 2.426 62 K HA 0.048 4.369 4.320 0.001 0.000 0.193 62 K C 1.862 178.427 176.600 -0.058 0.000 1.028 62 K CA 0.170 56.425 56.287 -0.053 0.000 1.047 62 K CB 0.348 32.824 32.500 -0.041 0.000 0.821 62 K HN 0.061 nan 8.250 nan 0.000 0.513 63 S N 0.787 116.442 115.700 -0.076 0.000 2.447 63 S HA -0.106 4.364 4.470 0.001 0.000 0.233 63 S C 1.198 175.754 174.600 -0.074 0.000 1.006 63 S CA 0.452 58.604 58.200 -0.079 0.000 0.957 63 S CB -0.226 62.911 63.200 -0.105 0.000 0.773 63 S HN 0.251 nan 8.310 nan 0.000 0.507 64 M N -0.755 118.804 119.600 -0.068 0.000 2.818 64 M HA -0.128 4.353 4.480 0.001 0.000 0.194 64 M C -0.565 175.694 176.300 -0.068 0.000 0.586 64 M CA 0.557 55.822 55.300 -0.059 0.000 0.664 64 M CB -2.655 29.916 32.600 -0.048 0.000 2.418 64 M HN 0.471 nan 8.290 nan 0.000 0.517 65 I N -0.147 120.372 120.570 -0.086 0.000 2.359 65 I HA 0.157 4.327 4.170 0.001 0.000 0.294 65 I C 1.427 177.482 176.117 -0.104 0.000 0.987 65 I CA -0.349 60.890 61.300 -0.100 0.000 1.225 65 I CB 1.568 39.494 38.000 -0.123 0.000 1.366 65 I HN 0.142 nan 8.210 nan 0.000 0.466 66 K N 5.420 125.755 120.400 -0.109 0.000 2.202 66 K HA 0.183 4.503 4.320 0.001 0.000 0.201 66 K C 0.155 176.668 176.600 -0.145 0.000 1.051 66 K CA 0.611 56.832 56.287 -0.109 0.000 0.977 66 K CB 0.421 32.863 32.500 -0.097 0.000 0.792 66 K HN 0.602 nan 8.250 nan 0.000 0.469 67 R N -0.152 120.230 120.500 -0.196 0.000 2.716 67 R HA 0.472 4.812 4.340 0.001 0.000 0.271 67 R C -1.265 174.838 176.300 -0.328 0.000 1.028 67 R CA -0.983 54.949 56.100 -0.281 0.000 0.883 67 R CB 1.500 31.591 30.300 -0.347 0.000 1.250 67 R HN -0.158 nan 8.270 nan 0.000 0.465 68 R N 0.544 120.802 120.500 -0.403 0.000 2.771 68 R HA 0.394 4.735 4.340 0.001 0.000 0.274 68 R C -1.448 174.569 176.300 -0.473 0.000 0.987 68 R CA -0.887 55.021 56.100 -0.319 0.000 0.908 68 R CB 2.107 32.283 30.300 -0.208 0.000 1.213 68 R HN 0.499 nan 8.270 nan 0.000 0.468 69 Y N 1.856 122.162 120.300 0.010 0.000 2.320 69 Y HA 0.444 4.995 4.550 0.001 0.000 0.334 69 Y C 0.342 176.272 175.900 0.050 0.000 1.055 69 Y CA -0.305 57.818 58.100 0.040 0.000 1.143 69 Y CB 1.382 39.903 38.460 0.101 0.000 1.193 69 Y HN 0.187 nan 8.280 nan 0.000 0.477 70 M N 3.306 122.994 119.600 0.147 0.000 2.263 70 M HA 0.163 4.643 4.480 0.001 0.000 0.295 70 M C 0.068 176.462 176.300 0.158 0.000 1.028 70 M CA -0.864 54.520 55.300 0.141 0.000 0.921 70 M CB 1.784 34.435 32.600 0.086 0.000 1.601 70 M HN 0.846 nan 8.290 nan 0.000 0.440 71 Y N 3.574 123.918 120.300 0.072 0.000 2.128 71 Y HA -0.028 4.523 4.550 0.001 0.000 0.284 71 Y C 0.318 176.234 175.900 0.027 0.000 1.154 71 Y CA 1.537 59.668 58.100 0.052 0.000 1.149 71 Y CB 0.183 38.671 38.460 0.048 0.000 0.976 71 Y HN 0.548 nan 8.280 nan 0.000 0.505 72 L N 2.330 123.585 121.223 0.054 0.000 2.499 72 L HA 0.116 4.456 4.340 0.001 0.000 0.273 72 L C 0.558 177.366 176.870 -0.102 0.000 1.195 72 L CA 0.450 55.235 54.840 -0.092 0.000 0.882 72 L CB 0.326 42.331 42.059 -0.090 0.000 1.133 72 L HN 0.297 nan 8.230 nan 0.000 0.483 73 T N -2.030 112.447 114.554 -0.129 0.000 2.926 73 T HA 0.217 4.567 4.350 0.001 0.000 0.289 73 T C 0.693 175.422 174.700 0.049 0.000 1.054 73 T CA -0.806 61.267 62.100 -0.045 0.000 1.015 73 T CB 1.784 70.600 68.868 -0.086 0.000 1.167 73 T HN 0.664 nan 8.240 nan 0.000 0.526 74 E N 0.174 120.465 120.200 0.151 0.000 2.085 74 E HA -0.254 4.097 4.350 0.001 0.000 0.194 74 E C 1.795 178.435 176.600 0.067 0.000 0.994 74 E CA 1.696 58.224 56.400 0.214 0.000 0.801 74 E CB -0.050 29.817 29.700 0.279 0.000 0.743 74 E HN 0.819 nan 8.360 nan 0.000 0.453 75 E N 0.237 120.453 120.200 0.027 0.000 2.072 75 E HA -0.189 4.161 4.350 0.001 0.000 0.191 75 E C 2.185 178.771 176.600 -0.023 0.000 0.985 75 E CA 1.237 57.636 56.400 -0.001 0.000 0.801 75 E CB -0.110 29.583 29.700 -0.012 0.000 0.750 75 E HN 0.381 nan 8.360 nan 0.000 0.452 76 I N 0.940 121.479 120.570 -0.052 0.000 2.226 76 I HA -0.288 3.883 4.170 0.001 0.000 0.245 76 I C 2.424 178.512 176.117 -0.048 0.000 1.100 76 I CA 0.836 62.099 61.300 -0.063 0.000 1.374 76 I CB -0.156 37.769 38.000 -0.125 0.000 1.057 76 I HN 0.203 nan 8.210 nan 0.000 0.413 77 L N 0.844 122.030 121.223 -0.062 0.000 2.093 77 L HA -0.205 4.135 4.340 0.001 0.000 0.208 77 L C 2.677 179.523 176.870 -0.040 0.000 1.085 77 L CA 1.138 55.933 54.840 -0.076 0.000 0.755 77 L CB -0.634 41.353 42.059 -0.120 0.000 0.904 77 L HN 0.279 nan 8.230 nan 0.000 0.435 78 K N 1.118 121.502 120.400 -0.027 0.000 2.211 78 K HA -0.181 4.140 4.320 0.001 0.000 0.203 78 K C 1.345 177.937 176.600 -0.014 0.000 1.050 78 K CA 1.491 57.766 56.287 -0.021 0.000 0.945 78 K CB 0.024 32.517 32.500 -0.012 0.000 0.732 78 K HN 0.446 nan 8.250 nan 0.000 0.451 79 E N 0.287 120.480 120.200 -0.012 0.000 2.481 79 E HA 0.033 4.384 4.350 0.001 0.000 0.195 79 E C -0.049 176.551 176.600 -0.000 0.000 1.047 79 E CA 0.082 56.479 56.400 -0.005 0.000 0.867 79 E CB 0.198 29.896 29.700 -0.003 0.000 0.858 79 E HN 0.266 nan 8.360 nan 0.000 0.513 80 N N 1.217 119.915 118.700 -0.002 0.000 2.765 80 N HA 0.091 4.831 4.740 0.001 0.000 0.277 80 N C -2.208 173.309 175.510 0.011 0.000 1.750 80 N CA -0.948 52.107 53.050 0.008 0.000 0.827 80 N CB 1.346 39.842 38.487 0.016 0.000 1.200 80 N HN 0.029 nan 8.380 nan 0.000 0.494 81 P HA -0.172 nan 4.420 nan 0.000 0.219 81 P C 1.036 178.345 177.300 0.014 0.000 1.146 81 P CA 1.339 64.441 63.100 0.003 0.000 0.808 81 P CB 0.256 31.952 31.700 -0.005 0.000 0.779 82 N N 0.561 119.270 118.700 0.015 0.000 2.104 82 N HA -0.122 4.619 4.740 0.001 0.000 0.190 82 N C 1.612 177.141 175.510 0.032 0.000 1.024 82 N CA 1.338 54.397 53.050 0.015 0.000 0.853 82 N CB -1.840 36.653 38.487 0.010 0.000 1.008 82 N HN 0.066 nan 8.380 nan 0.000 0.424 83 V N 0.248 120.198 119.914 0.059 0.000 2.667 83 V HA -0.124 3.996 4.120 0.001 0.000 0.252 83 V C 2.190 178.409 176.094 0.208 0.000 1.065 83 V CA 1.051 63.424 62.300 0.122 0.000 1.083 83 V CB -0.535 31.361 31.823 0.122 0.000 0.692 83 V HN 0.457 nan 8.190 nan 0.000 0.468 84 C N -0.653 118.738 119.300 0.152 0.000 2.514 84 C HA 0.084 4.544 4.460 0.001 0.000 0.271 84 C C 1.254 176.256 174.990 0.019 0.000 1.399 84 C CA -0.547 58.567 59.018 0.159 0.000 1.765 84 C CB -0.954 26.824 27.740 0.063 0.000 1.893 84 C HN 0.516 nan 8.230 nan 0.000 0.531 85 E N -0.132 120.077 120.200 0.015 0.000 2.392 85 E HA -0.002 4.348 4.350 0.001 0.000 0.259 85 E C 0.364 176.968 176.600 0.006 0.000 1.108 85 E CA -0.158 56.243 56.400 0.001 0.000 0.916 85 E CB 0.497 30.201 29.700 0.006 0.000 0.989 85 E HN 0.470 nan 8.360 nan 0.000 0.432 86 Y N 1.935 122.183 120.300 -0.087 0.000 2.181 86 Y HA -0.114 4.436 4.550 0.001 0.000 0.288 86 Y C 0.884 176.743 175.900 -0.069 0.000 1.146 86 Y CA 1.392 59.438 58.100 -0.090 0.000 1.164 86 Y CB 0.331 38.748 38.460 -0.073 0.000 0.982 86 Y HN 0.387 nan 8.280 nan 0.000 0.515 87 M N 0.669 120.152 119.600 -0.195 0.000 2.060 87 M HA 0.577 5.057 4.480 0.001 0.000 0.231 87 M C -1.536 174.700 176.300 -0.106 0.000 0.936 87 M CA -0.468 54.658 55.300 -0.291 0.000 0.981 87 M CB 1.011 33.411 32.600 -0.334 0.000 2.216 87 M HN 0.181 nan 8.290 nan 0.000 0.399 88 A N 3.686 126.456 122.820 -0.083 0.000 2.435 88 A HA 1.029 5.350 4.320 0.001 0.000 0.304 88 A C -2.917 174.645 177.584 -0.037 0.000 1.064 88 A CA -1.679 50.334 52.037 -0.039 0.000 0.727 88 A CB 1.059 20.048 19.000 -0.017 0.000 1.284 88 A HN 0.467 nan 8.150 nan 0.000 0.415 89 P HA 0.052 nan 4.420 nan 0.000 0.260 89 P C 0.458 177.750 177.300 -0.012 0.000 1.185 89 P CA 1.063 64.151 63.100 -0.020 0.000 0.763 89 P CB 0.566 32.258 31.700 -0.013 0.000 0.776 90 S N 1.171 116.864 115.700 -0.012 0.000 2.631 90 S HA 0.011 4.481 4.470 0.001 0.000 0.248 90 S C 0.998 175.598 174.600 0.000 0.000 0.949 90 S CA -0.328 57.872 58.200 -0.000 0.000 1.470 90 S CB -0.920 62.285 63.200 0.008 0.000 1.248 90 S HN 0.225 nan 8.310 nan 0.000 0.662 91 L N 2.984 124.201 121.223 -0.009 0.000 2.079 91 L HA 0.025 4.365 4.340 0.001 0.000 0.210 91 L C 1.620 178.484 176.870 -0.010 0.000 1.081 91 L CA 2.265 57.098 54.840 -0.011 0.000 0.752 91 L CB -0.676 41.372 42.059 -0.019 0.000 0.896 91 L HN 0.174 nan 8.230 nan 0.000 0.433 92 D N -0.070 120.326 120.400 -0.008 0.000 2.097 92 D HA -0.161 4.479 4.640 0.001 0.000 0.195 92 D C 2.235 178.536 176.300 0.002 0.000 0.989 92 D CA 1.602 55.598 54.000 -0.006 0.000 0.827 92 D CB -0.325 40.472 40.800 -0.005 0.000 0.966 92 D HN 0.495 nan 8.370 nan 0.000 0.456 93 A N 0.909 123.735 122.820 0.009 0.000 1.902 93 A HA -0.199 4.122 4.320 0.001 0.000 0.217 93 A C 2.185 179.785 177.584 0.027 0.000 1.181 93 A CA 1.410 53.460 52.037 0.022 0.000 0.623 93 A CB -0.428 18.587 19.000 0.026 0.000 0.818 93 A HN 0.127 nan 8.150 nan 0.000 0.443 94 R N -0.842 119.671 120.500 0.021 0.000 2.066 94 R HA -0.108 4.232 4.340 0.001 0.000 0.232 94 R C 2.502 178.797 176.300 -0.009 0.000 1.131 94 R CA 1.387 57.498 56.100 0.018 0.000 0.955 94 R CB -0.321 29.989 30.300 0.017 0.000 0.851 94 R HN 0.556 nan 8.270 nan 0.000 0.432 95 Q N 0.764 120.554 119.800 -0.016 0.000 2.061 95 Q HA -0.191 4.149 4.340 0.001 0.000 0.204 95 Q C 1.598 177.584 176.000 -0.024 0.000 0.984 95 Q CA 1.518 57.304 55.803 -0.029 0.000 0.846 95 Q CB -0.268 28.451 28.738 -0.032 0.000 0.902 95 Q HN 0.352 nan 8.270 nan 0.000 0.421 96 D N 0.085 120.481 120.400 -0.007 0.000 2.182 96 D HA -0.134 4.506 4.640 0.001 0.000 0.201 96 D C 1.958 178.259 176.300 0.001 0.000 0.986 96 D CA 1.093 55.096 54.000 0.004 0.000 0.847 96 D CB -0.152 40.660 40.800 0.020 0.000 0.942 96 D HN 0.272 nan 8.370 nan 0.000 0.467 97 M N -0.005 119.590 119.600 -0.009 0.000 2.077 97 M HA -0.118 4.363 4.480 0.001 0.000 0.261 97 M C 2.356 178.519 176.300 -0.227 0.000 1.070 97 M CA 1.129 56.384 55.300 -0.075 0.000 1.125 97 M CB -0.182 32.392 32.600 -0.044 0.000 1.339 97 M HN -0.000 nan 8.290 nan 0.000 0.409 98 V N -3.608 116.201 119.914 -0.174 0.000 2.951 98 V HA 0.007 4.127 4.120 0.001 0.000 0.255 98 V C 1.983 178.029 176.094 -0.081 0.000 1.088 98 V CA 0.617 62.813 62.300 -0.173 0.000 1.109 98 V CB -0.849 30.907 31.823 -0.111 0.000 0.724 98 V HN 0.266 nan 8.190 nan 0.000 0.471 99 V N 0.328 120.216 119.914 -0.042 0.000 2.626 99 V HA -0.139 3.981 4.120 0.001 0.000 0.252 99 V C 2.492 178.590 176.094 0.006 0.000 1.067 99 V CA 2.008 64.309 62.300 0.002 0.000 1.081 99 V CB 0.011 31.838 31.823 0.006 0.000 0.686 99 V HN 0.506 nan 8.190 nan 0.000 0.468 100 V N -0.444 119.458 119.914 -0.020 0.000 2.492 100 V HA -0.057 4.064 4.120 0.001 0.000 0.241 100 V C 2.389 178.464 176.094 -0.031 0.000 1.041 100 V CA 1.545 63.841 62.300 -0.007 0.000 1.057 100 V CB -0.203 31.627 31.823 0.011 0.000 0.711 100 V HN 0.544 nan 8.190 nan 0.000 0.468 101 E N 0.512 120.643 120.200 -0.114 0.000 2.152 101 E HA -0.129 4.221 4.350 0.001 0.000 0.192 101 E C 1.976 178.536 176.600 -0.066 0.000 0.983 101 E CA 1.153 57.477 56.400 -0.126 0.000 0.818 101 E CB -0.225 29.230 29.700 -0.408 0.000 0.758 101 E HN 0.302 nan 8.360 nan 0.000 0.467 102 V N 1.643 121.523 119.914 -0.057 0.000 2.261 102 V HA -0.160 3.961 4.120 0.001 0.000 0.246 102 V C -0.844 175.252 176.094 0.002 0.000 1.047 102 V CA 2.315 64.608 62.300 -0.013 0.000 1.015 102 V CB -1.337 30.494 31.823 0.014 0.000 0.642 102 V HN 0.334 nan 8.190 nan 0.000 0.446 103 P HA -0.144 nan 4.420 nan 0.000 0.219 103 P C 1.650 178.953 177.300 0.005 0.000 1.150 103 P CA 1.321 64.425 63.100 0.007 0.000 0.814 103 P CB -0.154 31.555 31.700 0.015 0.000 0.787 104 R N -0.254 120.252 120.500 0.010 0.000 2.083 104 R HA -0.149 4.192 4.340 0.001 0.000 0.237 104 R C 2.181 178.494 176.300 0.022 0.000 1.137 104 R CA 1.381 57.492 56.100 0.019 0.000 0.951 104 R CB -1.021 29.299 30.300 0.034 0.000 0.851 104 R HN 0.086 nan 8.270 nan 0.000 0.434 105 L N 0.357 121.596 121.223 0.026 0.000 2.056 105 L HA 0.016 4.356 4.340 0.001 0.000 0.207 105 L C 2.220 179.102 176.870 0.020 0.000 1.078 105 L CA 2.218 57.079 54.840 0.035 0.000 0.749 105 L CB -0.915 41.173 42.059 0.049 0.000 0.901 105 L HN 0.314 nan 8.230 nan 0.000 0.433 106 G N -0.937 107.870 108.800 0.011 0.000 2.422 106 G HA2 -0.318 3.643 3.960 0.001 0.000 0.218 106 G HA3 -0.318 3.643 3.960 0.001 0.000 0.218 106 G C 1.707 176.600 174.900 -0.011 0.000 1.146 106 G CA 0.834 45.933 45.100 -0.002 0.000 0.769 106 G HN 0.411 nan 8.290 nan 0.000 0.547 107 K N 0.425 120.820 120.400 -0.008 0.000 2.032 107 K HA -0.123 4.197 4.320 0.001 0.000 0.209 107 K C 2.316 178.909 176.600 -0.011 0.000 1.048 107 K CA 1.535 57.815 56.287 -0.012 0.000 0.927 107 K CB -0.229 32.266 32.500 -0.010 0.000 0.712 107 K HN 0.391 nan 8.250 nan 0.000 0.441 108 E N -0.344 119.853 120.200 -0.005 0.000 2.085 108 E HA -0.203 4.148 4.350 0.001 0.000 0.194 108 E C 1.885 178.471 176.600 -0.023 0.000 0.994 108 E CA 1.152 57.548 56.400 -0.007 0.000 0.801 108 E CB -0.080 29.622 29.700 0.002 0.000 0.743 108 E HN 0.453 nan 8.360 nan 0.000 0.453 109 A N 1.118 123.919 122.820 -0.031 0.000 1.898 109 A HA -0.066 4.255 4.320 0.001 0.000 0.216 109 A C 2.345 179.896 177.584 -0.055 0.000 1.181 109 A CA 1.575 53.575 52.037 -0.062 0.000 0.620 109 A CB -0.564 18.392 19.000 -0.073 0.000 0.819 109 A HN 0.317 nan 8.150 nan 0.000 0.442 110 A N -0.486 122.311 122.820 -0.039 0.000 1.902 110 A HA -0.026 4.294 4.320 0.001 0.000 0.217 110 A C 2.208 179.785 177.584 -0.012 0.000 1.181 110 A CA 1.802 53.819 52.037 -0.032 0.000 0.623 110 A CB -0.990 17.993 19.000 -0.028 0.000 0.818 110 A HN 0.396 nan 8.150 nan 0.000 0.443 111 V N 0.191 120.100 119.914 -0.008 0.000 2.392 111 V HA -0.297 3.823 4.120 0.001 0.000 0.249 111 V C 2.450 178.549 176.094 0.008 0.000 1.059 111 V CA 2.419 64.722 62.300 0.005 0.000 1.051 111 V CB -0.663 31.160 31.823 -0.000 0.000 0.658 111 V HN 0.568 nan 8.190 nan 0.000 0.455 112 K N 0.136 120.530 120.400 -0.010 0.000 2.057 112 K HA -0.068 4.252 4.320 0.001 0.000 0.206 112 K C 2.321 178.921 176.600 -0.000 0.000 1.050 112 K CA 1.373 57.652 56.287 -0.013 0.000 0.935 112 K CB -0.384 32.092 32.500 -0.039 0.000 0.715 112 K HN 0.471 nan 8.250 nan 0.000 0.439 113 A N 1.489 124.303 122.820 -0.010 0.000 1.898 113 A HA -0.131 4.190 4.320 0.001 0.000 0.216 113 A C 2.125 179.760 177.584 0.084 0.000 1.181 113 A CA 1.253 53.292 52.037 0.002 0.000 0.620 113 A CB -0.561 18.412 19.000 -0.046 0.000 0.819 113 A HN 0.160 nan 8.150 nan 0.000 0.442 114 I N -0.524 120.109 120.570 0.106 0.000 2.252 114 I HA -0.250 3.920 4.170 0.001 0.000 0.245 114 I C 2.508 178.738 176.117 0.189 0.000 1.102 114 I CA 1.767 63.206 61.300 0.233 0.000 1.385 114 I CB -0.237 37.873 38.000 0.184 0.000 1.064 114 I HN 0.370 nan 8.210 nan 0.000 0.414 115 K N 1.217 121.673 120.400 0.093 0.000 2.032 115 K HA -0.286 4.034 4.320 0.001 0.000 0.209 115 K C 2.143 178.778 176.600 0.057 0.000 1.048 115 K CA 1.999 58.317 56.287 0.051 0.000 0.927 115 K CB -0.142 32.371 32.500 0.023 0.000 0.712 115 K HN 0.322 nan 8.250 nan 0.000 0.441 116 E N -0.425 119.820 120.200 0.074 0.000 2.051 116 E HA -0.233 4.118 4.350 0.001 0.000 0.192 116 E C 1.834 178.516 176.600 0.136 0.000 0.991 116 E CA 1.328 57.771 56.400 0.072 0.000 0.799 116 E CB -0.310 29.421 29.700 0.052 0.000 0.748 116 E HN 0.493 nan 8.360 nan 0.000 0.449 117 W N 0.749 122.030 121.300 -0.031 0.000 2.335 117 W HA -0.131 4.529 4.660 0.001 0.000 0.311 117 W C 1.605 178.109 176.519 -0.024 0.000 1.213 117 W CA 2.941 60.269 57.345 -0.027 0.000 1.274 117 W CB -0.586 28.861 29.460 -0.023 0.000 1.148 117 W HN 0.373 nan 8.180 nan 0.000 0.498 118 G N -0.877 107.877 108.800 -0.077 0.000 2.195 118 G HA2 -0.244 3.717 3.960 0.001 0.000 0.246 118 G HA3 -0.244 3.717 3.960 0.001 0.000 0.246 118 G C 0.446 175.082 174.900 -0.440 0.000 0.984 118 G CA 0.364 45.329 45.100 -0.224 0.000 0.633 118 G HN 0.382 nan 8.290 nan 0.000 0.525 119 Q N 0.462 119.714 119.800 -0.914 0.000 2.193 119 Q HA 0.530 4.871 4.340 0.001 0.000 0.246 119 Q C -2.351 173.262 176.000 -0.646 0.000 0.959 119 Q CA -1.793 53.393 55.803 -1.028 0.000 0.904 119 Q CB 0.709 28.272 28.738 -1.958 0.000 1.238 119 Q HN 0.200 nan 8.270 nan 0.000 0.469 120 P HA 0.020 nan 4.420 nan 0.000 0.268 120 P C 0.265 177.561 177.300 -0.006 0.000 1.204 120 P CA 0.144 63.156 63.100 -0.147 0.000 0.768 120 P CB 0.374 32.021 31.700 -0.090 0.000 0.842 121 K N 1.072 121.514 120.400 0.069 0.000 2.442 121 K HA -0.105 4.216 4.320 0.001 0.000 0.198 121 K C 1.248 177.918 176.600 0.117 0.000 1.044 121 K CA 1.532 57.918 56.287 0.166 0.000 0.948 121 K CB -0.465 32.093 32.500 0.096 0.000 0.762 121 K HN 0.385 nan 8.250 nan 0.000 0.472 122 S N 0.702 116.440 115.700 0.064 0.000 2.515 122 S HA 0.025 4.496 4.470 0.001 0.000 0.231 122 S C 1.444 176.105 174.600 0.102 0.000 0.987 122 S CA 0.206 58.433 58.200 0.046 0.000 0.936 122 S CB 0.034 63.254 63.200 0.032 0.000 0.766 122 S HN 0.227 nan 8.310 nan 0.000 0.528 123 K N 0.831 121.330 120.400 0.165 0.000 2.444 123 K HA 0.326 4.646 4.320 0.001 0.000 0.193 123 K C 0.166 176.944 176.600 0.297 0.000 1.024 123 K CA -0.027 56.403 56.287 0.238 0.000 1.077 123 K CB -0.057 32.597 32.500 0.257 0.000 0.833 123 K HN 0.516 nan 8.250 nan 0.000 0.517 124 I N 2.432 123.146 120.570 0.241 0.000 2.436 124 I HA -0.060 4.110 4.170 0.001 0.000 0.289 124 I C 1.584 177.754 176.117 0.088 0.000 1.083 124 I CA 0.100 61.473 61.300 0.123 0.000 1.372 124 I CB 1.072 39.106 38.000 0.058 0.000 1.408 124 I HN 0.082 nan 8.210 nan 0.000 0.516 125 T N 1.051 115.679 114.554 0.124 0.000 3.037 125 T HA 0.142 4.492 4.350 0.001 0.000 0.252 125 T C 0.410 175.061 174.700 -0.082 0.000 1.073 125 T CA 0.316 62.467 62.100 0.084 0.000 1.091 125 T CB -0.004 68.975 68.868 0.185 0.000 0.935 125 T HN 0.526 nan 8.240 nan 0.000 0.488 126 H N -0.037 119.067 119.070 0.058 0.000 2.806 126 H HA 0.751 5.307 4.556 0.001 0.000 0.367 126 H C -1.553 173.813 175.328 0.064 0.000 1.136 126 H CA -1.065 55.047 56.048 0.108 0.000 1.178 126 H CB 1.990 31.817 29.762 0.108 0.000 1.718 126 H HN 0.164 nan 8.280 nan 0.000 0.540 127 L N 3.114 124.471 121.223 0.223 0.000 2.406 127 L HA 0.569 4.909 4.340 0.001 0.000 0.272 127 L C -1.638 175.344 176.870 0.186 0.000 0.980 127 L CA -0.294 54.618 54.840 0.120 0.000 0.831 127 L CB 0.962 43.047 42.059 0.042 0.000 1.253 127 L HN 0.642 nan 8.230 nan 0.000 0.406 128 I N 5.749 126.376 120.570 0.096 0.000 2.354 128 I HA 0.543 4.713 4.170 0.001 0.000 0.292 128 I C -0.775 175.345 176.117 0.004 0.000 0.989 128 I CA -0.849 60.496 61.300 0.075 0.000 1.188 128 I CB 1.827 39.822 38.000 -0.008 0.000 1.342 128 I HN 0.294 nan 8.210 nan 0.000 0.457 129 V N 5.593 125.494 119.914 -0.023 0.000 2.604 129 V HA 0.409 4.530 4.120 0.001 0.000 0.305 129 V C -0.689 175.335 176.094 -0.117 0.000 1.043 129 V CA -0.584 61.671 62.300 -0.075 0.000 0.888 129 V CB 2.047 33.810 31.823 -0.099 0.000 0.995 129 V HN 0.891 nan 8.190 nan 0.000 0.429 130 C N 4.052 123.293 119.300 -0.097 0.000 2.431 130 C HA 0.875 5.335 4.460 0.001 0.000 0.321 130 C C -0.193 174.755 174.990 -0.069 0.000 1.202 130 C CA 0.076 59.037 59.018 -0.096 0.000 1.398 130 C CB 0.770 28.469 27.740 -0.068 0.000 2.047 130 C HN 1.068 nan 8.230 nan 0.000 0.465 131 T N 2.706 117.228 114.554 -0.054 0.000 2.889 131 T HA 0.519 4.869 4.350 0.001 0.000 0.315 131 T C 0.362 175.097 174.700 0.059 0.000 1.291 131 T CA -0.121 61.989 62.100 0.016 0.000 1.028 131 T CB 1.715 70.618 68.868 0.058 0.000 1.235 131 T HN 0.656 nan 8.240 nan 0.000 0.491 132 T N 1.897 116.474 114.554 0.038 0.000 3.054 132 T HA 0.237 4.587 4.350 0.001 0.000 0.255 132 T C 0.259 174.976 174.700 0.028 0.000 1.035 132 T CA -0.167 61.950 62.100 0.027 0.000 0.941 132 T CB 0.026 68.883 68.868 -0.018 0.000 1.026 132 T HN 0.631 nan 8.240 nan 0.000 0.533 133 S N 1.316 117.045 115.700 0.047 0.000 2.601 133 S HA 0.697 5.167 4.470 0.001 0.000 0.312 133 S C 0.411 175.029 174.600 0.030 0.000 1.107 133 S CA -0.642 57.569 58.200 0.018 0.000 1.129 133 S CB 1.012 64.212 63.200 0.000 0.000 0.982 133 S HN 0.647 nan 8.310 nan 0.000 0.469 134 G N 1.125 109.918 108.800 -0.012 0.000 2.730 134 G HA2 0.200 4.160 3.960 0.001 0.000 0.686 134 G HA3 0.200 4.160 3.960 0.001 0.000 0.686 134 G C -0.634 174.152 174.900 -0.190 0.000 1.343 134 G CA -0.456 44.606 45.100 -0.063 0.000 0.826 134 G HN 2.100 nan 8.290 nan 0.000 0.582 135 V N -2.308 117.398 119.914 -0.346 0.000 3.114 135 V HA 0.998 5.119 4.120 0.001 0.000 0.308 135 V C -0.574 175.284 176.094 -0.394 0.000 1.168 135 V CA -0.049 61.757 62.300 -0.825 0.000 1.015 135 V CB 2.188 33.492 31.823 -0.864 0.000 1.050 135 V HN 1.597 nan 8.190 nan 0.000 0.433 136 D N 1.445 121.663 120.400 -0.303 0.000 2.653 136 D HA 0.611 5.251 4.640 0.001 0.000 0.258 136 D C -1.418 174.885 176.300 0.006 0.000 1.252 136 D CA -0.430 53.524 54.000 -0.078 0.000 0.777 136 D CB 2.207 43.009 40.800 0.004 0.000 1.339 136 D HN 0.838 nan 8.370 nan 0.000 0.422 137 M N 2.095 121.688 119.600 -0.012 0.000 2.204 137 M HA 0.430 4.910 4.480 0.001 0.000 0.293 137 M C -2.256 174.003 176.300 -0.068 0.000 0.994 137 M CA -1.566 53.725 55.300 -0.016 0.000 0.925 137 M CB 1.931 34.515 32.600 -0.028 0.000 1.577 137 M HN 0.228 nan 8.290 nan 0.000 0.439 138 P HA 0.216 nan 4.420 nan 0.000 0.268 138 P C 0.147 177.478 177.300 0.052 0.000 1.208 138 P CA -0.216 62.806 63.100 -0.130 0.000 0.777 138 P CB 0.425 31.822 31.700 -0.505 0.000 0.875 139 G N 0.152 109.037 108.800 0.141 0.000 2.535 139 G HA2 0.355 4.315 3.960 0.001 0.000 0.282 139 G HA3 0.355 4.315 3.960 0.001 0.000 0.282 139 G C 1.013 176.031 174.900 0.197 0.000 1.350 139 G CA -0.090 45.161 45.100 0.251 0.000 1.039 139 G HN 0.511 nan 8.290 nan 0.000 0.509 140 A N -0.412 122.499 122.820 0.151 0.000 2.019 140 A HA -0.072 4.248 4.320 0.001 0.000 0.219 140 A C 2.015 179.612 177.584 0.023 0.000 1.164 140 A CA 2.196 54.277 52.037 0.073 0.000 0.644 140 A CB -0.510 18.507 19.000 0.029 0.000 0.805 140 A HN 0.718 nan 8.150 nan 0.000 0.449 141 D N -1.173 119.224 120.400 -0.005 0.000 2.097 141 D HA -0.258 4.383 4.640 0.001 0.000 0.197 141 D C 1.844 178.168 176.300 0.040 0.000 0.984 141 D CA 1.638 55.635 54.000 -0.005 0.000 0.826 141 D CB -0.895 39.890 40.800 -0.025 0.000 0.973 141 D HN 0.573 nan 8.370 nan 0.000 0.460 142 Y N 1.557 121.842 120.300 -0.026 0.000 2.145 142 Y HA -0.218 4.332 4.550 0.001 0.000 0.286 142 Y C 2.529 178.421 175.900 -0.014 0.000 1.145 142 Y CA 2.056 60.145 58.100 -0.018 0.000 1.148 142 Y CB -0.212 38.245 38.460 -0.006 0.000 0.981 142 Y HN -0.160 nan 8.280 nan 0.000 0.507 143 Q N 0.414 120.258 119.800 0.074 0.000 2.096 143 Q HA -0.182 4.158 4.340 0.001 0.000 0.204 143 Q C 2.448 178.383 176.000 -0.108 0.000 0.982 143 Q CA 1.825 57.609 55.803 -0.032 0.000 0.850 143 Q CB -0.622 28.158 28.738 0.071 0.000 0.901 143 Q HN 0.576 nan 8.270 nan 0.000 0.422 144 L N 0.187 121.367 121.223 -0.071 0.000 2.156 144 L HA -0.127 4.214 4.340 0.001 0.000 0.208 144 L C 2.371 179.176 176.870 -0.108 0.000 1.095 144 L CA 1.052 55.849 54.840 -0.072 0.000 0.770 144 L CB -0.455 41.576 42.059 -0.047 0.000 0.914 144 L HN 0.190 nan 8.230 nan 0.000 0.439 145 T N -0.476 113.990 114.554 -0.147 0.000 2.684 145 T HA -0.273 4.078 4.350 0.001 0.000 0.267 145 T C 1.898 176.470 174.700 -0.213 0.000 1.036 145 T CA 1.689 63.685 62.100 -0.174 0.000 1.148 145 T CB -0.089 68.663 68.868 -0.193 0.000 0.863 145 T HN 0.273 nan 8.240 nan 0.000 0.436 146 K N 0.719 120.929 120.400 -0.316 0.000 2.001 146 K HA 0.006 4.326 4.320 0.001 0.000 0.208 146 K C 2.329 178.838 176.600 -0.153 0.000 1.048 146 K CA 1.068 57.191 56.287 -0.274 0.000 0.932 146 K CB -0.331 31.931 32.500 -0.396 0.000 0.715 146 K HN 0.265 nan 8.250 nan 0.000 0.437 147 L N 1.018 122.168 121.223 -0.122 0.000 2.042 147 L HA -0.189 4.152 4.340 0.001 0.000 0.210 147 L C 2.308 179.143 176.870 -0.058 0.000 1.076 147 L CA 1.107 55.904 54.840 -0.070 0.000 0.749 147 L CB -0.263 41.766 42.059 -0.049 0.000 0.893 147 L HN 0.255 nan 8.230 nan 0.000 0.432 148 L N -0.652 120.531 121.223 -0.065 0.000 2.492 148 L HA 0.116 4.456 4.340 0.001 0.000 0.223 148 L C 1.315 178.155 176.870 -0.051 0.000 1.132 148 L CA 0.427 55.239 54.840 -0.048 0.000 0.850 148 L CB -0.483 41.551 42.059 -0.042 0.000 0.966 148 L HN 0.466 nan 8.230 nan 0.000 0.454 149 G N 1.256 110.012 108.800 -0.073 0.000 2.295 149 G HA2 -0.268 3.692 3.960 0.001 0.000 0.287 149 G HA3 -0.268 3.692 3.960 0.001 0.000 0.287 149 G C 0.205 175.056 174.900 -0.081 0.000 1.055 149 G CA -0.081 44.974 45.100 -0.075 0.000 0.922 149 G HN 0.217 nan 8.290 nan 0.000 0.503 150 L N -0.505 120.659 121.223 -0.098 0.000 2.474 150 L HA 0.356 4.697 4.340 0.001 0.000 0.259 150 L C 1.521 178.280 176.870 -0.185 0.000 1.232 150 L CA -0.832 53.940 54.840 -0.114 0.000 0.821 150 L CB 0.216 42.211 42.059 -0.107 0.000 1.108 150 L HN 0.148 nan 8.230 nan 0.000 0.495 151 R N 1.864 122.195 120.500 -0.281 0.000 2.623 151 R HA 0.050 4.391 4.340 0.001 0.000 0.271 151 R C -1.513 174.495 176.300 -0.488 0.000 1.043 151 R CA -1.367 54.417 56.100 -0.526 0.000 1.083 151 R CB 0.033 29.680 30.300 -1.089 0.000 0.974 151 R HN 0.389 nan 8.270 nan 0.000 0.436 152 P HA -0.113 nan 4.420 nan 0.000 0.225 152 P C 0.383 177.625 177.300 -0.098 0.000 1.148 152 P CA 1.325 64.328 63.100 -0.161 0.000 0.779 152 P CB -0.076 31.603 31.700 -0.036 0.000 0.780 153 Y N -2.376 117.911 120.300 -0.022 0.000 2.571 153 Y HA 0.431 4.982 4.550 0.001 0.000 0.275 153 Y C 0.676 176.542 175.900 -0.057 0.000 1.179 153 Y CA -1.613 56.466 58.100 -0.034 0.000 1.242 153 Y CB -1.141 37.301 38.460 -0.029 0.000 1.126 153 Y HN -0.329 nan 8.280 nan 0.000 0.524 154 V N 2.761 122.592 119.914 -0.139 0.000 2.673 154 V HA 0.004 4.125 4.120 0.001 0.000 0.303 154 V C 0.151 176.203 176.094 -0.070 0.000 1.046 154 V CA -0.435 61.809 62.300 -0.092 0.000 1.126 154 V CB 0.494 32.252 31.823 -0.108 0.000 0.934 154 V HN 0.464 nan 8.190 nan 0.000 0.487 155 K N 7.106 127.434 120.400 -0.121 0.000 2.285 155 K HA 0.412 4.732 4.320 0.001 0.000 0.286 155 K C -0.303 176.246 176.600 -0.085 0.000 1.072 155 K CA -0.080 56.122 56.287 -0.142 0.000 0.913 155 K CB 0.706 33.075 32.500 -0.220 0.000 1.067 155 K HN 0.633 nan 8.250 nan 0.000 0.479 156 R N 2.316 122.676 120.500 -0.234 0.000 2.532 156 R HA 0.335 4.676 4.340 0.001 0.000 0.295 156 R C -0.964 175.018 176.300 -0.530 0.000 0.968 156 R CA -0.751 55.237 56.100 -0.187 0.000 0.916 156 R CB 1.001 31.244 30.300 -0.096 0.000 1.124 156 R HN 0.452 nan 8.270 nan 0.000 0.463 157 Y N 1.866 122.162 120.300 -0.006 0.000 2.526 157 Y HA 0.278 4.828 4.550 0.001 0.000 0.328 157 Y C -0.331 175.533 175.900 -0.061 0.000 0.995 157 Y CA -0.863 57.227 58.100 -0.016 0.000 1.304 157 Y CB 1.501 39.958 38.460 -0.005 0.000 1.096 157 Y HN 0.360 nan 8.280 nan 0.000 0.499 158 M N 5.150 124.740 119.600 -0.016 0.000 2.069 158 M HA 0.459 4.939 4.480 0.001 0.000 0.349 158 M C -1.472 174.738 176.300 -0.151 0.000 1.194 158 M CA -0.629 54.584 55.300 -0.146 0.000 1.081 158 M CB 0.369 32.860 32.600 -0.181 0.000 1.500 158 M HN 0.348 nan 8.290 nan 0.000 0.438 159 M N 6.086 125.582 119.600 -0.175 0.000 2.152 159 M HA 0.298 4.778 4.480 0.001 0.000 0.354 159 M C -1.466 174.755 176.300 -0.131 0.000 1.173 159 M CA -0.205 55.041 55.300 -0.090 0.000 1.110 159 M CB -0.731 31.846 32.600 -0.037 0.000 1.366 159 M HN 0.466 nan 8.290 nan 0.000 0.415 160 Y N 1.228 121.533 120.300 0.009 0.000 2.420 160 Y HA 0.335 4.885 4.550 0.001 0.000 0.334 160 Y C 1.051 176.946 175.900 -0.009 0.000 1.094 160 Y CA -0.406 57.693 58.100 -0.002 0.000 1.126 160 Y CB 1.304 39.767 38.460 0.005 0.000 1.217 160 Y HN 0.685 nan 8.280 nan 0.000 0.462 161 Q N 0.730 120.646 119.800 0.194 0.000 2.475 161 Q HA -0.245 4.095 4.340 0.001 0.000 0.280 161 Q C 0.604 176.619 176.000 0.025 0.000 1.234 161 Q CA 0.800 56.652 55.803 0.081 0.000 0.873 161 Q CB -0.719 28.062 28.738 0.072 0.000 1.256 161 Q HN 0.808 nan 8.270 nan 0.000 0.475 162 Q N -1.128 118.648 119.800 -0.040 0.000 2.089 162 Q HA 0.259 4.599 4.340 0.001 0.000 0.195 162 Q C 1.281 177.029 176.000 -0.420 0.000 0.963 162 Q CA 1.359 57.052 55.803 -0.184 0.000 0.834 162 Q CB 0.154 28.767 28.738 -0.209 0.000 0.906 162 Q HN 0.677 nan 8.270 nan 0.000 0.452 166 A N 1.468 124.079 122.820 -0.348 0.000 2.206 166 A HA 0.447 4.768 4.320 0.001 0.000 0.211 166 A C 2.199 179.737 177.584 -0.077 0.000 1.158 166 A CA 1.162 53.090 52.037 -0.182 0.000 0.761 166 A CB -1.350 17.464 19.000 -0.310 0.000 0.801 166 A HN 0.605 nan 8.150 nan 0.000 0.473 167 G N 0.050 108.802 108.800 -0.080 0.000 2.422 167 G HA2 -0.001 3.959 3.960 0.001 0.000 0.218 167 G HA3 -0.001 3.959 3.960 0.001 0.000 0.218 167 G C 1.448 176.327 174.900 -0.035 0.000 1.146 167 G CA 1.125 46.199 45.100 -0.043 0.000 0.769 167 G HN 0.595 nan 8.290 nan 0.000 0.547 168 G N 0.278 109.065 108.800 -0.021 0.000 2.402 168 G HA2 -0.117 3.844 3.960 0.001 0.000 0.216 168 G HA3 -0.117 3.844 3.960 0.001 0.000 0.216 168 G C 1.845 176.737 174.900 -0.013 0.000 1.162 168 G CA 1.680 46.763 45.100 -0.029 0.000 0.777 168 G HN 0.367 nan 8.290 nan 0.000 0.539 169 T N 1.313 115.899 114.554 0.053 0.000 2.720 169 T HA -0.181 4.170 4.350 0.001 0.000 0.268 169 T C 2.683 177.371 174.700 -0.021 0.000 1.037 169 T CA 1.991 64.121 62.100 0.050 0.000 1.144 169 T CB -0.527 68.427 68.868 0.143 0.000 0.864 169 T HN 0.343 nan 8.240 nan 0.000 0.444 170 V N 0.123 120.016 119.914 -0.035 0.000 2.515 170 V HA -0.009 4.111 4.120 0.001 0.000 0.250 170 V C 2.275 178.315 176.094 -0.089 0.000 1.058 170 V CA 1.291 63.552 62.300 -0.064 0.000 1.064 170 V CB -1.151 30.636 31.823 -0.060 0.000 0.675 170 V HN 0.406 nan 8.190 nan 0.000 0.461 171 L N 0.068 121.243 121.223 -0.081 0.000 2.056 171 L HA -0.065 4.275 4.340 0.001 0.000 0.207 171 L C 2.997 179.800 176.870 -0.111 0.000 1.078 171 L CA 2.173 56.957 54.840 -0.093 0.000 0.749 171 L CB -0.600 41.408 42.059 -0.086 0.000 0.901 171 L HN 0.310 nan 8.230 nan 0.000 0.433 172 R N 0.275 120.708 120.500 -0.112 0.000 2.091 172 R HA -0.232 4.108 4.340 0.001 0.000 0.238 172 R C 2.290 178.503 176.300 -0.144 0.000 1.136 172 R CA 1.642 57.661 56.100 -0.136 0.000 0.959 172 R CB -0.269 29.952 30.300 -0.132 0.000 0.856 172 R HN 0.202 nan 8.270 nan 0.000 0.437 173 L N 0.579 121.717 121.223 -0.141 0.000 2.005 173 L HA 0.044 4.384 4.340 0.001 0.000 0.207 173 L C 2.321 179.048 176.870 -0.238 0.000 1.072 173 L CA 2.213 56.941 54.840 -0.188 0.000 0.744 173 L CB -0.960 40.987 42.059 -0.186 0.000 0.895 173 L HN 0.242 nan 8.230 nan 0.000 0.433 174 A N -0.432 122.261 122.820 -0.213 0.000 1.978 174 A HA -0.297 4.023 4.320 0.001 0.000 0.220 174 A C 2.447 179.911 177.584 -0.199 0.000 1.170 174 A CA 2.080 53.984 52.037 -0.222 0.000 0.636 174 A CB -0.728 18.171 19.000 -0.170 0.000 0.810 174 A HN 0.566 nan 8.150 nan 0.000 0.448 175 K N -0.528 119.777 120.400 -0.159 0.000 2.032 175 K HA -0.227 4.094 4.320 0.001 0.000 0.209 175 K C 1.247 177.763 176.600 -0.140 0.000 1.048 175 K CA 1.883 58.092 56.287 -0.130 0.000 0.927 175 K CB -0.221 32.211 32.500 -0.113 0.000 0.712 175 K HN 0.388 nan 8.250 nan 0.000 0.441 176 D N 0.631 120.936 120.400 -0.159 0.000 2.183 176 D HA -0.089 4.551 4.640 0.001 0.000 0.203 176 D C 2.011 178.206 176.300 -0.175 0.000 0.969 176 D CA 0.772 54.686 54.000 -0.144 0.000 0.842 176 D CB -0.009 40.712 40.800 -0.132 0.000 0.957 176 D HN 0.249 nan 8.370 nan 0.000 0.484 177 L N 0.614 121.680 121.223 -0.262 0.000 2.017 177 L HA -0.120 4.220 4.340 0.001 0.000 0.208 177 L C 2.537 179.189 176.870 -0.364 0.000 1.073 177 L CA 1.216 55.827 54.840 -0.383 0.000 0.745 177 L CB -0.455 41.250 42.059 -0.590 0.000 0.894 177 L HN -0.028 nan 8.230 nan 0.000 0.432 178 A N -0.119 122.534 122.820 -0.278 0.000 1.897 178 A HA -0.172 4.148 4.320 0.001 0.000 0.215 178 A C 2.156 179.672 177.584 -0.113 0.000 1.181 178 A CA 1.368 53.290 52.037 -0.192 0.000 0.620 178 A CB -0.357 18.554 19.000 -0.148 0.000 0.821 178 A HN 0.419 nan 8.150 nan 0.000 0.443 179 E N -0.731 119.409 120.200 -0.099 0.000 2.208 179 E HA -0.133 4.217 4.350 0.001 0.000 0.193 179 E C 1.362 177.936 176.600 -0.044 0.000 0.988 179 E CA 0.951 57.316 56.400 -0.058 0.000 0.828 179 E CB -0.091 29.578 29.700 -0.052 0.000 0.763 179 E HN 0.598 nan 8.360 nan 0.000 0.478 180 N N 0.461 119.127 118.700 -0.057 0.000 2.336 180 N HA -0.008 4.732 4.740 0.001 0.000 0.189 180 N C -0.806 174.700 175.510 -0.006 0.000 1.113 180 N CA 0.177 53.210 53.050 -0.028 0.000 0.858 180 N CB 0.475 38.945 38.487 -0.029 0.000 0.970 180 N HN -0.047 nan 8.380 nan 0.000 0.471 181 N N 0.831 119.524 118.700 -0.012 0.000 2.540 181 N HA 0.045 4.785 4.740 0.001 0.000 0.275 181 N C -1.318 174.214 175.510 0.037 0.000 1.053 181 N CA -0.420 52.650 53.050 0.033 0.000 0.876 181 N CB 1.790 40.326 38.487 0.081 0.000 1.284 181 N HN 0.132 nan 8.380 nan 0.000 0.518 182 K N 0.584 121.009 120.400 0.041 0.000 2.472 182 K HA 0.079 4.399 4.320 0.001 0.000 0.280 182 K C 1.102 177.739 176.600 0.060 0.000 1.028 182 K CA 1.194 57.506 56.287 0.041 0.000 1.045 182 K CB 0.097 32.619 32.500 0.036 0.000 0.902 182 K HN 0.755 nan 8.250 nan 0.000 0.478 183 G N 2.129 110.965 108.800 0.060 0.000 2.212 183 G HA2 -0.341 3.619 3.960 0.001 0.000 0.266 183 G HA3 -0.341 3.619 3.960 0.001 0.000 0.266 183 G C 0.203 175.167 174.900 0.107 0.000 0.978 183 G CA 0.228 45.378 45.100 0.083 0.000 0.632 183 G HN 0.959 nan 8.290 nan 0.000 0.537 184 A N 0.278 123.157 122.820 0.098 0.000 2.511 184 A HA 0.601 4.922 4.320 0.001 0.000 0.242 184 A C 0.686 178.312 177.584 0.069 0.000 1.069 184 A CA 0.492 52.607 52.037 0.131 0.000 0.763 184 A CB 0.262 19.288 19.000 0.044 0.000 1.001 184 A HN 0.407 nan 8.150 nan 0.000 0.498 185 R N 1.949 122.506 120.500 0.095 0.000 2.483 185 R HA 0.412 4.753 4.340 0.001 0.000 0.303 185 R C -1.600 174.663 176.300 -0.061 0.000 0.987 185 R CA -0.537 55.539 56.100 -0.040 0.000 0.881 185 R CB 1.493 31.778 30.300 -0.025 0.000 1.177 185 R HN 0.451 nan 8.270 nan 0.000 0.451 186 V N 4.545 124.372 119.914 -0.144 0.000 2.370 186 V HA 0.284 4.405 4.120 0.001 0.000 0.279 186 V C 0.108 176.101 176.094 -0.168 0.000 1.029 186 V CA -0.942 61.298 62.300 -0.101 0.000 0.870 186 V CB 1.465 33.200 31.823 -0.147 0.000 0.984 186 V HN 0.472 nan 8.190 nan 0.000 0.451 187 L N 7.342 128.495 121.223 -0.116 0.000 2.290 187 L HA 0.546 4.886 4.340 0.001 0.000 0.284 187 L C -0.251 176.569 176.870 -0.083 0.000 1.078 187 L CA 0.440 55.202 54.840 -0.130 0.000 0.815 187 L CB 1.289 43.290 42.059 -0.097 0.000 1.162 187 L HN 0.451 nan 8.230 nan 0.000 0.435 188 V N 6.098 125.953 119.914 -0.098 0.000 2.417 188 V HA 0.564 4.684 4.120 0.001 0.000 0.291 188 V C -0.468 175.587 176.094 -0.065 0.000 1.024 188 V CA -0.626 61.628 62.300 -0.077 0.000 0.861 188 V CB 1.707 33.478 31.823 -0.087 0.000 0.985 188 V HN 0.532 nan 8.190 nan 0.000 0.436 189 V N 3.841 123.724 119.914 -0.051 0.000 2.482 189 V HA 0.356 4.477 4.120 0.001 0.000 0.295 189 V C -0.381 175.692 176.094 -0.035 0.000 1.026 189 V CA -0.446 61.828 62.300 -0.043 0.000 0.856 189 V CB 1.779 33.579 31.823 -0.039 0.000 1.001 189 V HN 0.958 nan 8.190 nan 0.000 0.424 190 C N 3.526 122.815 119.300 -0.019 0.000 2.273 190 C HA 0.761 5.222 4.460 0.001 0.000 0.328 190 C C 0.608 175.613 174.990 0.024 0.000 1.275 190 C CA -0.290 58.726 59.018 -0.003 0.000 1.704 190 C CB 0.696 28.442 27.740 0.011 0.000 2.326 190 C HN 0.871 nan 8.230 nan 0.000 0.517 191 S N 3.125 118.837 115.700 0.019 0.000 2.736 191 S HA 0.501 4.971 4.470 0.001 0.000 0.285 191 S C -1.286 173.335 174.600 0.035 0.000 1.163 191 S CA -0.348 57.873 58.200 0.035 0.000 1.025 191 S CB 0.479 63.691 63.200 0.020 0.000 1.030 191 S HN 0.761 nan 8.310 nan 0.000 0.486 192 E N 2.953 123.183 120.200 0.050 0.000 2.224 192 E HA 0.508 4.858 4.350 0.001 0.000 0.265 192 E C -1.287 175.346 176.600 0.056 0.000 0.878 192 E CA -0.657 55.773 56.400 0.050 0.000 0.759 192 E CB 2.112 31.851 29.700 0.064 0.000 1.164 192 E HN 0.409 nan 8.360 nan 0.000 0.414 193 V N 2.099 122.036 119.914 0.038 0.000 2.524 193 V HA 0.146 4.267 4.120 0.001 0.000 0.297 193 V C 1.058 177.178 176.094 0.043 0.000 1.035 193 V CA -0.646 61.675 62.300 0.035 0.000 0.867 193 V CB 1.720 33.515 31.823 -0.045 0.000 1.004 193 V HN 0.833 nan 8.190 nan 0.000 0.426 194 T N 0.431 115.040 114.554 0.092 0.000 3.215 194 T HA 0.040 4.391 4.350 0.001 0.000 0.254 194 T C 1.596 176.374 174.700 0.130 0.000 1.149 194 T CA 0.780 62.939 62.100 0.099 0.000 1.042 194 T CB 0.167 69.131 68.868 0.159 0.000 0.966 194 T HN 0.756 nan 8.240 nan 0.000 0.534 195 A N 1.125 124.010 122.820 0.109 0.000 2.121 195 A HA 0.143 4.464 4.320 0.001 0.000 0.218 195 A C 2.293 179.933 177.584 0.092 0.000 1.154 195 A CA 1.001 53.114 52.037 0.126 0.000 0.679 195 A CB -0.644 18.418 19.000 0.104 0.000 0.795 195 A HN 0.499 nan 8.150 nan 0.000 0.458 196 V N -0.114 119.823 119.914 0.039 0.000 2.951 196 V HA -0.089 4.031 4.120 0.001 0.000 0.255 196 V C 2.444 178.544 176.094 0.009 0.000 1.088 196 V CA 1.943 64.252 62.300 0.016 0.000 1.109 196 V CB -0.770 31.043 31.823 -0.016 0.000 0.724 196 V HN 0.783 nan 8.190 nan 0.000 0.471 197 T N -3.279 111.277 114.554 0.003 0.000 3.014 197 T HA 0.186 4.537 4.350 0.001 0.000 0.250 197 T C 0.523 175.234 174.700 0.019 0.000 1.060 197 T CA -0.282 61.785 62.100 -0.055 0.000 1.040 197 T CB -0.299 68.434 68.868 -0.224 0.000 0.971 197 T HN 0.188 nan 8.240 nan 0.000 0.497 198 F N 4.661 124.609 119.950 -0.003 0.000 2.607 198 F HA 0.350 4.877 4.527 0.001 0.000 0.374 198 F C 0.645 176.480 175.800 0.057 0.000 1.104 198 F CA -0.410 57.632 58.000 0.070 0.000 1.296 198 F CB 0.448 39.524 39.000 0.128 0.000 1.085 198 F HN 0.334 nan 8.300 nan 0.000 0.584 199 R N 3.935 124.165 120.500 -0.450 0.000 2.712 199 R HA 0.634 4.975 4.340 0.001 0.000 0.272 199 R C -0.604 175.504 176.300 -0.321 0.000 1.032 199 R CA -0.869 55.092 56.100 -0.231 0.000 0.874 199 R CB 0.395 30.614 30.300 -0.135 0.000 1.256 199 R HN 0.790 nan 8.270 nan 0.000 0.468 200 G N 0.686 109.380 108.800 -0.177 0.000 2.651 200 G HA2 0.465 4.426 3.960 0.001 0.000 0.260 200 G HA3 0.465 4.426 3.960 0.001 0.000 0.260 200 G C -2.301 172.536 174.900 -0.106 0.000 1.216 200 G CA -1.158 43.773 45.100 -0.281 0.000 0.913 200 G HN 0.516 nan 8.290 nan 0.000 0.535 201 P HA 0.371 nan 4.420 nan 0.000 0.287 201 P C -0.892 176.271 177.300 -0.228 0.000 1.270 201 P CA -0.423 62.544 63.100 -0.222 0.000 0.844 201 P CB 2.019 33.450 31.700 -0.448 0.000 1.068 202 S N 0.631 116.173 115.700 -0.264 0.000 2.575 202 S HA 0.346 4.816 4.470 0.001 0.000 0.278 202 S C 0.295 174.787 174.600 -0.180 0.000 1.139 202 S CA -0.618 57.387 58.200 -0.325 0.000 0.954 202 S CB 0.669 63.406 63.200 -0.772 0.000 1.054 202 S HN 0.440 nan 8.310 nan 0.000 0.483 203 D N 2.458 122.782 120.400 -0.127 0.000 2.363 203 D HA -0.013 4.627 4.640 0.001 0.000 0.226 203 D C 1.283 177.504 176.300 -0.132 0.000 1.020 203 D CA 0.888 54.840 54.000 -0.081 0.000 0.892 203 D CB -0.356 40.417 40.800 -0.046 0.000 0.900 203 D HN 0.518 nan 8.370 nan 0.000 0.531 204 T N -3.752 110.653 114.554 -0.248 0.000 3.092 204 T HA 0.093 4.443 4.350 0.001 0.000 0.258 204 T C 0.289 174.595 174.700 -0.657 0.000 1.031 204 T CA -0.375 61.486 62.100 -0.398 0.000 0.925 204 T CB -0.248 68.359 68.868 -0.434 0.000 1.036 204 T HN 0.208 nan 8.240 nan 0.000 0.544 205 H N 1.014 120.020 119.070 -0.107 0.000 2.511 205 H HA 0.384 4.941 4.556 0.001 0.000 0.228 205 H C 0.769 176.093 175.328 -0.006 0.000 1.424 205 H CA -0.506 55.514 56.048 -0.047 0.000 1.321 205 H CB 0.357 30.062 29.762 -0.095 0.000 1.720 205 H HN 0.222 nan 8.280 nan 0.000 0.512 206 L N 0.284 121.551 121.223 0.073 0.000 2.201 206 L HA -0.152 4.188 4.340 0.001 0.000 0.212 206 L C 2.156 179.111 176.870 0.142 0.000 1.105 206 L CA 1.119 56.018 54.840 0.098 0.000 0.775 206 L CB -0.049 42.052 42.059 0.071 0.000 0.913 206 L HN 0.349 nan 8.230 nan 0.000 0.440 207 D N -1.135 119.343 120.400 0.131 0.000 2.144 207 D HA -0.211 4.429 4.640 0.001 0.000 0.200 207 D C 2.151 178.585 176.300 0.222 0.000 0.978 207 D CA 1.388 55.463 54.000 0.126 0.000 0.833 207 D CB -0.434 40.381 40.800 0.025 0.000 0.961 207 D HN 0.106 nan 8.370 nan 0.000 0.470 208 S N -0.483 115.348 115.700 0.218 0.000 2.383 208 S HA -0.139 4.332 4.470 0.001 0.000 0.229 208 S C 1.818 176.579 174.600 0.268 0.000 1.030 208 S CA 0.703 59.075 58.200 0.288 0.000 1.002 208 S CB -0.462 62.900 63.200 0.270 0.000 0.829 208 S HN 0.231 nan 8.310 nan 0.000 0.467 209 L N 1.524 122.873 121.223 0.210 0.000 2.083 209 L HA 0.013 4.353 4.340 0.001 0.000 0.209 209 L C 2.311 179.362 176.870 0.302 0.000 1.083 209 L CA 1.471 56.417 54.840 0.176 0.000 0.752 209 L CB -0.781 41.385 42.059 0.178 0.000 0.899 209 L HN 0.202 nan 8.230 nan 0.000 0.433 210 V N -0.119 119.991 119.914 0.326 0.000 2.332 210 V HA -0.264 3.856 4.120 0.001 0.000 0.248 210 V C 2.595 178.900 176.094 0.352 0.000 1.055 210 V CA 1.873 64.375 62.300 0.336 0.000 1.038 210 V CB -1.550 30.468 31.823 0.326 0.000 0.651 210 V HN 0.633 nan 8.190 nan 0.000 0.450 211 G N -0.846 108.192 108.800 0.397 0.000 2.442 211 G HA2 -0.262 3.698 3.960 0.001 0.000 0.219 211 G HA3 -0.262 3.698 3.960 0.001 0.000 0.219 211 G C 1.428 176.437 174.900 0.181 0.000 1.141 211 G CA 0.625 45.798 45.100 0.121 0.000 0.763 211 G HN 0.500 nan 8.290 nan 0.000 0.554 212 Q N 0.368 120.248 119.800 0.134 0.000 2.224 212 Q HA 0.069 4.410 4.340 0.001 0.000 0.203 212 Q C 2.759 178.926 176.000 0.278 0.000 0.970 212 Q CA 1.183 57.036 55.803 0.085 0.000 0.865 212 Q CB -0.450 28.128 28.738 -0.267 0.000 0.922 212 Q HN 0.505 nan 8.270 nan 0.000 0.445 213 A N -0.024 122.993 122.820 0.329 0.000 2.072 213 A HA 0.047 4.367 4.320 0.001 0.000 0.216 213 A C 1.953 179.534 177.584 -0.005 0.000 1.156 213 A CA 0.608 52.713 52.037 0.115 0.000 0.701 213 A CB -0.057 18.928 19.000 -0.025 0.000 0.816 213 A HN 0.281 nan 8.150 nan 0.000 0.458 214 L N -2.717 118.528 121.223 0.036 0.000 2.577 214 L HA 0.315 4.655 4.340 0.001 0.000 0.225 214 L C -0.137 176.626 176.870 -0.179 0.000 1.053 214 L CA -0.254 54.516 54.840 -0.117 0.000 0.866 214 L CB -0.002 41.931 42.059 -0.210 0.000 1.132 214 L HN 0.194 nan 8.230 nan 0.000 0.486 215 F N 0.825 120.718 119.950 -0.094 0.000 2.412 215 F HA 0.534 5.061 4.527 0.001 0.000 0.348 215 F C 0.927 176.695 175.800 -0.054 0.000 1.102 215 F CA -0.315 57.636 58.000 -0.081 0.000 1.196 215 F CB 1.119 40.046 39.000 -0.122 0.000 1.144 215 F HN -0.177 nan 8.300 nan 0.000 0.541 216 G N 1.568 110.431 108.800 0.106 0.000 2.798 216 G HA2 0.528 4.488 3.960 0.001 0.000 0.286 216 G HA3 0.528 4.488 3.960 0.001 0.000 0.286 216 G C -1.854 173.107 174.900 0.103 0.000 1.389 216 G CA -0.804 44.343 45.100 0.078 0.000 0.894 216 G HN 0.370 nan 8.290 nan 0.000 0.488 217 D N -0.930 119.545 120.400 0.125 0.000 2.217 217 D HA 0.719 5.359 4.640 0.001 0.000 0.248 217 D C 0.380 176.738 176.300 0.098 0.000 1.008 217 D CA 0.298 54.372 54.000 0.125 0.000 0.914 217 D CB 1.809 42.707 40.800 0.163 0.000 1.182 217 D HN 0.835 nan 8.370 nan 0.000 0.451 218 G N -1.097 107.749 108.800 0.076 0.000 2.377 218 G HA2 0.604 4.565 3.960 0.001 0.000 0.297 218 G HA3 0.604 4.565 3.960 0.001 0.000 0.297 218 G C -1.917 173.087 174.900 0.173 0.000 1.547 218 G CA -0.427 44.732 45.100 0.099 0.000 0.833 218 G HN 0.564 nan 8.290 nan 0.000 0.583 219 A N -0.642 122.332 122.820 0.258 0.000 2.435 219 A HA 1.078 5.399 4.320 0.001 0.000 0.304 219 A C -0.103 177.556 177.584 0.125 0.000 1.064 219 A CA 0.054 52.194 52.037 0.172 0.000 0.727 219 A CB 1.779 20.821 19.000 0.070 0.000 1.284 219 A HN 2.474 nan 8.150 nan 0.000 0.415 220 A N 0.432 123.275 122.820 0.039 0.000 2.414 220 A HA 0.908 5.229 4.320 0.001 0.000 0.306 220 A C -0.303 177.228 177.584 -0.089 0.000 1.054 220 A CA 0.051 52.008 52.037 -0.134 0.000 0.724 220 A CB 1.435 20.347 19.000 -0.146 0.000 1.267 220 A HN 2.421 nan 8.150 nan 0.000 0.418 221 A N 1.722 124.470 122.820 -0.120 0.000 2.386 221 A HA 0.834 5.154 4.320 0.001 0.000 0.311 221 A C -0.952 176.571 177.584 -0.101 0.000 1.068 221 A CA -0.450 51.532 52.037 -0.092 0.000 0.743 221 A CB 0.901 19.853 19.000 -0.080 0.000 1.258 221 A HN 0.903 nan 8.150 nan 0.000 0.429 222 L N 2.057 123.218 121.223 -0.103 0.000 2.354 222 L HA 0.605 4.946 4.340 0.001 0.000 0.264 222 L C -0.870 175.894 176.870 -0.177 0.000 1.008 222 L CA -0.883 53.888 54.840 -0.116 0.000 0.819 222 L CB 1.806 43.807 42.059 -0.097 0.000 1.339 222 L HN 0.455 nan 8.230 nan 0.000 0.420 223 I N 2.500 122.927 120.570 -0.238 0.000 2.354 223 I HA 0.441 4.612 4.170 0.001 0.000 0.292 223 I C -0.293 175.636 176.117 -0.313 0.000 0.989 223 I CA -0.499 60.553 61.300 -0.412 0.000 1.188 223 I CB 1.857 39.376 38.000 -0.801 0.000 1.342 223 I HN 0.205 nan 8.210 nan 0.000 0.457 224 V N 5.075 124.823 119.914 -0.277 0.000 2.540 224 V HA 0.918 5.039 4.120 0.001 0.000 0.302 224 V C 0.279 176.266 176.094 -0.178 0.000 1.035 224 V CA -0.426 61.764 62.300 -0.184 0.000 0.873 224 V CB 1.936 33.672 31.823 -0.145 0.000 0.992 224 V HN 0.969 nan 8.190 nan 0.000 0.428 225 G N 2.112 110.843 108.800 -0.116 0.000 2.720 225 G HA2 0.584 4.544 3.960 0.001 0.000 0.295 225 G HA3 0.584 4.544 3.960 0.001 0.000 0.295 225 G C -1.099 173.781 174.900 -0.034 0.000 1.437 225 G CA -0.457 44.600 45.100 -0.072 0.000 0.886 225 G HN 0.572 nan 8.290 nan 0.000 0.509 226 S N 0.210 115.896 115.700 -0.023 0.000 2.672 226 S HA 0.514 4.984 4.470 0.001 0.000 0.276 226 S C -0.407 174.202 174.600 0.016 0.000 1.207 226 S CA -0.317 57.879 58.200 -0.006 0.000 1.002 226 S CB 0.939 64.132 63.200 -0.012 0.000 0.998 226 S HN 0.697 nan 8.310 nan 0.000 0.542 227 D N 1.105 121.516 120.400 0.018 0.000 2.812 227 D HA -0.093 4.548 4.640 0.001 0.000 0.237 227 D C -2.520 173.803 176.300 0.038 0.000 1.162 227 D CA 0.162 54.177 54.000 0.025 0.000 0.740 227 D CB -1.494 39.321 40.800 0.026 0.000 1.000 227 D HN 0.246 nan 8.370 nan 0.000 0.416 228 P HA 0.078 nan 4.420 nan 0.000 0.269 228 P C 0.220 177.548 177.300 0.047 0.000 1.209 228 P CA -0.431 62.704 63.100 0.058 0.000 0.776 228 P CB 0.744 32.472 31.700 0.046 0.000 0.876 229 V N 5.203 125.150 119.914 0.055 0.000 2.427 229 V HA 0.133 4.253 4.120 0.001 0.000 0.268 229 V C -1.932 174.172 176.094 0.016 0.000 1.046 229 V CA -1.526 60.793 62.300 0.030 0.000 0.970 229 V CB 0.181 32.018 31.823 0.024 0.000 1.001 229 V HN 0.538 nan 8.190 nan 0.000 0.476 230 P HA 0.047 nan 4.420 nan 0.000 0.261 230 P C 0.521 177.817 177.300 -0.006 0.000 1.183 230 P CA 0.409 63.509 63.100 0.000 0.000 0.761 230 P CB 0.113 31.812 31.700 -0.002 0.000 0.785 231 E N 0.613 120.808 120.200 -0.009 0.000 3.253 231 E HA -0.269 4.082 4.350 0.001 0.000 0.284 231 E C 0.498 177.085 176.600 -0.021 0.000 0.958 231 E CA 0.440 56.830 56.400 -0.016 0.000 0.917 231 E CB -1.550 28.139 29.700 -0.017 0.000 1.466 231 E HN 0.340 nan 8.360 nan 0.000 0.455 232 I N 0.207 120.765 120.570 -0.020 0.000 3.136 232 I HA 0.092 4.262 4.170 0.001 0.000 0.262 232 I C 0.935 177.032 176.117 -0.032 0.000 1.132 232 I CA 0.786 62.062 61.300 -0.040 0.000 1.450 232 I CB 0.239 38.208 38.000 -0.051 0.000 1.315 232 I HN 0.020 nan 8.210 nan 0.000 0.460 233 E N 1.388 121.594 120.200 0.011 0.000 2.250 233 E HA 0.346 4.696 4.350 0.001 0.000 0.269 233 E C -0.148 176.484 176.600 0.053 0.000 1.018 233 E CA -0.655 55.789 56.400 0.074 0.000 0.873 233 E CB 1.555 31.351 29.700 0.161 0.000 1.134 233 E HN -0.081 nan 8.360 nan 0.000 0.403 234 K N 3.008 123.449 120.400 0.068 0.000 2.621 234 K HA 0.308 4.628 4.320 0.001 0.000 0.233 234 K C -2.750 173.848 176.600 -0.002 0.000 0.972 234 K CA -2.116 54.181 56.287 0.017 0.000 0.988 234 K CB 1.160 33.661 32.500 0.002 0.000 1.187 234 K HN 0.180 nan 8.250 nan 0.000 0.471 235 P HA 0.012 nan 4.420 nan 0.000 0.265 235 P C 0.063 177.292 177.300 -0.119 0.000 1.187 235 P CA 0.194 63.265 63.100 -0.048 0.000 0.766 235 P CB 0.690 32.362 31.700 -0.046 0.000 0.820 236 I N 0.352 120.828 120.570 -0.156 0.000 3.673 236 I HA 0.202 4.372 4.170 0.001 0.000 0.281 236 I C 0.133 175.870 176.117 -0.634 0.000 1.182 236 I CA 0.512 61.591 61.300 -0.368 0.000 1.391 236 I CB 0.192 38.022 38.000 -0.285 0.000 1.383 236 I HN 0.158 nan 8.210 nan 0.000 0.456 237 F N 0.628 120.558 119.950 -0.034 0.000 2.601 237 F HA 0.441 4.969 4.527 0.001 0.000 0.309 237 F C -0.427 175.370 175.800 -0.006 0.000 1.089 237 F CA -0.892 57.103 58.000 -0.008 0.000 0.940 237 F CB 1.628 40.646 39.000 0.031 0.000 1.273 237 F HN -0.205 nan 8.300 nan 0.000 0.450 238 E N 2.401 122.725 120.200 0.206 0.000 2.191 238 E HA 0.552 4.903 4.350 0.001 0.000 0.274 238 E C -0.956 175.716 176.600 0.120 0.000 0.948 238 E CA -0.847 55.619 56.400 0.110 0.000 0.802 238 E CB 2.190 31.919 29.700 0.048 0.000 1.137 238 E HN 0.472 nan 8.360 nan 0.000 0.397 239 M N 2.190 121.835 119.600 0.075 0.000 2.318 239 M HA 0.212 4.692 4.480 0.001 0.000 0.347 239 M C 0.260 176.611 176.300 0.085 0.000 1.175 239 M CA -0.257 55.080 55.300 0.061 0.000 1.075 239 M CB 1.571 34.176 32.600 0.007 0.000 1.614 239 M HN 0.385 nan 8.290 nan 0.000 0.456 240 V N 1.390 121.383 119.914 0.131 0.000 3.250 240 V HA 0.232 4.352 4.120 0.001 0.000 0.240 240 V C -0.584 175.636 176.094 0.210 0.000 1.275 240 V CA 0.184 62.594 62.300 0.184 0.000 1.206 240 V CB 0.676 32.687 31.823 0.313 0.000 0.976 240 V HN 0.909 nan 8.190 nan 0.000 0.467 241 W N 0.292 121.548 121.300 -0.074 0.000 3.248 241 W HA 0.571 5.231 4.660 0.001 0.000 0.311 241 W C -0.994 175.437 176.519 -0.147 0.000 1.258 241 W CA 0.052 57.325 57.345 -0.120 0.000 1.191 241 W CB 1.646 31.003 29.460 -0.173 0.000 1.389 241 W HN 0.042 nan 8.180 nan 0.000 0.561 242 T N 1.323 115.412 114.554 -0.775 0.000 2.883 242 T HA 0.922 5.272 4.350 0.001 0.000 0.301 242 T C -0.999 172.973 174.700 -1.213 0.000 1.158 242 T CA -0.434 61.248 62.100 -0.697 0.000 1.007 242 T CB 1.623 70.255 68.868 -0.393 0.000 1.186 242 T HN 1.311 nan 8.240 nan 0.000 0.499 243 A N 0.911 123.294 122.820 -0.728 0.000 2.609 243 A HA 0.841 5.161 4.320 0.001 0.000 0.291 243 A C -1.396 176.048 177.584 -0.233 0.000 1.096 243 A CA -0.858 50.864 52.037 -0.524 0.000 0.684 243 A CB 2.081 20.834 19.000 -0.411 0.000 1.282 243 A HN 1.011 nan 8.150 nan 0.000 0.412 244 Q N 0.273 119.971 119.800 -0.171 0.000 2.331 244 Q HA 0.681 5.021 4.340 0.001 0.000 0.272 244 Q C -1.437 174.507 176.000 -0.093 0.000 1.062 244 Q CA -0.318 55.408 55.803 -0.128 0.000 0.806 244 Q CB 2.402 31.043 28.738 -0.161 0.000 1.312 244 Q HN 0.902 nan 8.270 nan 0.000 0.431 245 T N 2.678 117.189 114.554 -0.071 0.000 2.843 245 T HA 0.609 4.960 4.350 0.001 0.000 0.302 245 T C -1.438 173.228 174.700 -0.056 0.000 1.232 245 T CA -0.454 61.620 62.100 -0.044 0.000 1.009 245 T CB 1.093 69.965 68.868 0.008 0.000 1.254 245 T HN 0.533 nan 8.240 nan 0.000 0.504 246 I N 2.735 123.282 120.570 -0.040 0.000 2.362 246 I HA 0.578 4.748 4.170 0.001 0.000 0.289 246 I C 0.643 176.756 176.117 -0.006 0.000 0.994 246 I CA -0.909 60.371 61.300 -0.033 0.000 1.158 246 I CB 1.532 39.513 38.000 -0.033 0.000 1.315 246 I HN 0.754 nan 8.210 nan 0.000 0.451 247 A N 9.116 131.938 122.820 0.004 0.000 2.462 247 A HA 0.483 4.804 4.320 0.001 0.000 0.243 247 A C -2.246 175.341 177.584 0.005 0.000 1.076 247 A CA -1.020 51.022 52.037 0.008 0.000 0.773 247 A CB -0.438 18.567 19.000 0.008 0.000 1.010 247 A HN 0.435 nan 8.150 nan 0.000 0.493 248 P HA 0.126 nan 4.420 nan 0.000 0.272 248 P C -0.686 176.615 177.300 0.003 0.000 1.230 248 P CA 0.059 63.161 63.100 0.004 0.000 0.788 248 P CB 0.328 32.031 31.700 0.005 0.000 0.949 249 D N -0.446 119.957 120.400 0.004 0.000 2.723 249 D HA -0.124 4.516 4.640 0.001 0.000 0.236 249 D C 0.291 176.593 176.300 0.004 0.000 1.138 249 D CA 1.471 55.473 54.000 0.003 0.000 0.676 249 D CB -1.810 38.990 40.800 0.001 0.000 1.069 249 D HN 0.563 nan 8.370 nan 0.000 0.430 250 S N -1.744 113.960 115.700 0.008 0.000 2.900 250 S HA 0.123 4.593 4.470 0.001 0.000 0.253 250 S C 0.280 174.891 174.600 0.017 0.000 1.029 250 S CA -0.567 57.640 58.200 0.012 0.000 1.096 250 S CB 1.042 64.250 63.200 0.014 0.000 1.067 250 S HN 0.255 nan 8.310 nan 0.000 0.610 251 E N 1.368 121.577 120.200 0.015 0.000 2.465 251 E HA 0.374 4.725 4.350 0.001 0.000 0.260 251 E C 1.223 177.834 176.600 0.019 0.000 0.980 251 E CA 1.132 57.543 56.400 0.019 0.000 0.927 251 E CB -0.163 29.546 29.700 0.015 0.000 0.934 251 E HN 0.653 nan 8.360 nan 0.000 0.459 252 G N 2.925 111.740 108.800 0.025 0.000 2.162 252 G HA2 -0.386 3.574 3.960 0.001 0.000 0.260 252 G HA3 -0.386 3.574 3.960 0.001 0.000 0.260 252 G C 0.892 175.802 174.900 0.016 0.000 0.976 252 G CA 0.620 45.733 45.100 0.021 0.000 0.655 252 G HN 0.751 nan 8.290 nan 0.000 0.533 253 A N -0.677 122.157 122.820 0.024 0.000 1.933 253 A HA 0.450 4.770 4.320 0.001 0.000 0.218 253 A C 1.167 178.761 177.584 0.016 0.000 1.175 253 A CA 1.594 53.644 52.037 0.021 0.000 0.628 253 A CB -0.018 19.001 19.000 0.032 0.000 0.814 253 A HN 1.032 nan 8.150 nan 0.000 0.444 254 I N 0.605 121.198 120.570 0.038 0.000 2.503 254 I HA 0.300 4.471 4.170 0.001 0.000 0.282 254 I C -1.892 174.246 176.117 0.035 0.000 1.059 254 I CA -0.661 60.657 61.300 0.031 0.000 1.081 254 I CB 1.934 40.020 38.000 0.142 0.000 1.210 254 I HN 0.092 nan 8.210 nan 0.000 0.450 255 D N 3.865 124.250 120.400 -0.025 0.000 2.374 255 D HA 0.828 5.469 4.640 0.001 0.000 0.239 255 D C -0.111 176.140 176.300 -0.081 0.000 0.991 255 D CA -0.568 53.398 54.000 -0.057 0.000 0.960 255 D CB 2.175 42.901 40.800 -0.123 0.000 1.284 255 D HN 0.612 nan 8.370 nan 0.000 0.512 256 G N -0.180 108.491 108.800 -0.215 0.000 2.760 256 G HA2 0.450 4.410 3.960 0.001 0.000 0.296 256 G HA3 0.450 4.410 3.960 0.001 0.000 0.296 256 G C -1.640 173.089 174.900 -0.284 0.000 1.427 256 G CA -0.633 44.361 45.100 -0.177 0.000 1.109 256 G HN 0.378 nan 8.290 nan 0.000 0.553 257 H N 1.659 120.810 119.070 0.135 0.000 2.489 257 H HA 0.436 4.992 4.556 0.001 0.000 0.343 257 H C -0.809 174.543 175.328 0.039 0.000 1.086 257 H CA -0.773 55.323 56.048 0.079 0.000 1.198 257 H CB 2.528 32.341 29.762 0.085 0.000 1.490 257 H HN 0.426 nan 8.280 nan 0.000 0.504 258 L N 4.562 125.863 121.223 0.129 0.000 2.257 258 L HA 0.321 4.661 4.340 0.001 0.000 0.290 258 L C -0.285 176.610 176.870 0.042 0.000 1.044 258 L CA -0.178 54.693 54.840 0.052 0.000 0.810 258 L CB -0.090 41.978 42.059 0.015 0.000 1.193 258 L HN 0.455 nan 8.230 nan 0.000 0.425 259 R N 3.005 123.520 120.500 0.024 0.000 2.950 259 R HA 0.340 4.680 4.340 0.001 0.000 0.253 259 R C 0.644 176.936 176.300 -0.012 0.000 1.168 259 R CA -0.752 55.353 56.100 0.008 0.000 1.014 259 R CB 0.601 30.908 30.300 0.012 0.000 1.228 259 R HN 0.572 nan 8.270 nan 0.000 0.487 260 E N 0.753 120.943 120.200 -0.018 0.000 2.267 260 E HA -0.119 4.232 4.350 0.001 0.000 0.197 260 E C 0.933 177.516 176.600 -0.028 0.000 0.998 260 E CA 1.585 57.972 56.400 -0.022 0.000 0.830 260 E CB 0.080 29.768 29.700 -0.020 0.000 0.751 260 E HN 0.565 nan 8.360 nan 0.000 0.491 261 A N 0.655 123.451 122.820 -0.041 0.000 2.337 261 A HA 0.442 4.762 4.320 0.001 0.000 0.227 261 A C 0.910 178.460 177.584 -0.057 0.000 1.259 261 A CA 0.578 52.578 52.037 -0.062 0.000 0.870 261 A CB -0.150 18.784 19.000 -0.109 0.000 0.927 261 A HN 0.266 nan 8.150 nan 0.000 0.497 262 G N -1.051 107.728 108.800 -0.035 0.000 2.548 262 G HA2 0.065 4.025 3.960 0.001 0.000 0.208 262 G HA3 0.065 4.025 3.960 0.001 0.000 0.208 262 G C -0.605 174.279 174.900 -0.028 0.000 1.308 262 G CA -0.265 44.819 45.100 -0.027 0.000 0.924 262 G HN 1.128 nan 8.290 nan 0.000 0.540 263 L N 1.735 122.939 121.223 -0.031 0.000 2.260 263 L HA 0.664 5.005 4.340 0.001 0.000 0.289 263 L C 1.410 178.250 176.870 -0.050 0.000 1.057 263 L CA 0.603 55.425 54.840 -0.029 0.000 0.811 263 L CB 0.661 42.694 42.059 -0.043 0.000 1.184 263 L HN 1.258 nan 8.230 nan 0.000 0.429 264 T N 1.820 116.357 114.554 -0.028 0.000 2.874 264 T HA 0.540 4.890 4.350 0.001 0.000 0.281 264 T C -0.472 174.167 174.700 -0.101 0.000 0.994 264 T CA -0.478 61.568 62.100 -0.090 0.000 1.015 264 T CB 1.092 69.947 68.868 -0.022 0.000 1.028 264 T HN 0.419 nan 8.240 nan 0.000 0.523 265 F N 1.481 121.141 119.950 -0.483 0.000 2.557 265 F HA 0.495 5.023 4.527 0.001 0.000 0.316 265 F C -0.964 174.504 175.800 -0.553 0.000 1.141 265 F CA -0.837 56.931 58.000 -0.386 0.000 0.922 265 F CB 1.509 40.351 39.000 -0.262 0.000 1.194 265 F HN 0.758 nan 8.300 nan 0.000 0.443 266 H N 6.459 125.210 119.070 -0.532 0.000 2.768 266 H HA 0.612 5.169 4.556 0.001 0.000 0.371 266 H C -1.374 173.642 175.328 -0.520 0.000 1.151 266 H CA -0.987 54.825 56.048 -0.393 0.000 1.165 266 H CB 2.726 32.400 29.762 -0.146 0.000 1.722 266 H HN 0.573 nan 8.280 nan 0.000 0.543 267 L N 3.281 124.374 121.223 -0.218 0.000 2.415 267 L HA 0.274 4.615 4.340 0.001 0.000 0.268 267 L C 0.375 177.229 176.870 -0.026 0.000 0.984 267 L CA -0.207 54.550 54.840 -0.138 0.000 0.853 267 L CB 1.534 43.514 42.059 -0.132 0.000 1.215 267 L HN 0.447 nan 8.230 nan 0.000 0.419 268 L N 1.851 123.070 121.223 -0.006 0.000 2.808 268 L HA 0.406 4.746 4.340 0.001 0.000 0.246 268 L C 0.333 177.208 176.870 0.008 0.000 1.153 268 L CA 0.049 54.895 54.840 0.011 0.000 0.956 268 L CB 0.006 42.073 42.059 0.013 0.000 1.270 268 L HN 0.509 nan 8.230 nan 0.000 0.528 269 K N -0.062 120.341 120.400 0.006 0.000 2.522 269 K HA 0.252 4.573 4.320 0.001 0.000 0.275 269 K C -1.356 175.248 176.600 0.006 0.000 1.006 269 K CA -0.916 55.374 56.287 0.006 0.000 0.890 269 K CB 2.366 34.870 32.500 0.007 0.000 1.475 269 K HN -0.282 nan 8.250 nan 0.000 0.441 270 D N 1.844 122.244 120.400 0.001 0.000 2.435 270 D HA 0.095 4.736 4.640 0.001 0.000 0.230 270 D C 0.748 177.042 176.300 -0.011 0.000 1.215 270 D CA -0.024 53.974 54.000 -0.003 0.000 0.947 270 D CB 0.522 41.317 40.800 -0.008 0.000 1.048 270 D HN 0.223 nan 8.370 nan 0.000 0.512 271 V N 5.456 125.369 119.914 -0.002 0.000 2.261 271 V HA -0.132 3.989 4.120 0.001 0.000 0.246 271 V C -0.686 175.374 176.094 -0.057 0.000 1.047 271 V CA 1.516 63.810 62.300 -0.010 0.000 1.015 271 V CB -1.120 30.724 31.823 0.033 0.000 0.642 271 V HN 0.521 nan 8.190 nan 0.000 0.446 272 P HA -0.133 nan 4.420 nan 0.000 0.216 272 P C 1.674 178.916 177.300 -0.097 0.000 1.150 272 P CA 1.912 64.956 63.100 -0.093 0.000 0.837 272 P CB -0.314 31.350 31.700 -0.059 0.000 0.786 273 G N -0.581 108.181 108.800 -0.064 0.000 2.408 273 G HA2 -0.197 3.763 3.960 0.001 0.000 0.217 273 G HA3 -0.197 3.763 3.960 0.001 0.000 0.217 273 G C 1.517 176.378 174.900 -0.066 0.000 1.150 273 G CA 0.426 45.492 45.100 -0.057 0.000 0.776 273 G HN 0.231 nan 8.290 nan 0.000 0.542 274 I N 0.382 120.914 120.570 -0.063 0.000 2.252 274 I HA -0.146 4.025 4.170 0.001 0.000 0.245 274 I C 2.761 178.818 176.117 -0.100 0.000 1.102 274 I CA 0.461 61.725 61.300 -0.060 0.000 1.385 274 I CB -0.253 37.724 38.000 -0.038 0.000 1.064 274 I HN 0.015 nan 8.210 nan 0.000 0.414 275 V N 0.952 120.765 119.914 -0.169 0.000 2.295 275 V HA -0.282 3.838 4.120 0.001 0.000 0.246 275 V C 2.644 178.601 176.094 -0.229 0.000 1.049 275 V CA 2.350 64.477 62.300 -0.289 0.000 1.024 275 V CB -0.841 30.636 31.823 -0.577 0.000 0.648 275 V HN 0.610 nan 8.190 nan 0.000 0.447 276 S N -0.323 115.270 115.700 -0.180 0.000 2.423 276 S HA -0.187 4.284 4.470 0.001 0.000 0.231 276 S C 1.898 176.450 174.600 -0.081 0.000 1.014 276 S CA 1.202 59.325 58.200 -0.128 0.000 0.965 276 S CB -0.406 62.732 63.200 -0.104 0.000 0.785 276 S HN 0.597 nan 8.310 nan 0.000 0.495 277 K N 1.220 121.580 120.400 -0.067 0.000 2.217 277 K HA 0.148 4.468 4.320 0.001 0.000 0.202 277 K C 1.367 177.948 176.600 -0.031 0.000 1.051 277 K CA 0.978 57.242 56.287 -0.038 0.000 0.952 277 K CB -0.083 32.399 32.500 -0.030 0.000 0.736 277 K HN 0.409 nan 8.250 nan 0.000 0.453 278 N N 0.160 118.832 118.700 -0.047 0.000 2.220 278 N HA 0.012 4.753 4.740 0.001 0.000 0.195 278 N C 1.303 176.794 175.510 -0.031 0.000 1.123 278 N CA 0.204 53.239 53.050 -0.026 0.000 0.874 278 N CB 0.495 38.969 38.487 -0.021 0.000 0.995 278 N HN 0.053 nan 8.380 nan 0.000 0.498 279 I N 1.393 121.917 120.570 -0.075 0.000 2.439 279 I HA -0.144 4.027 4.170 0.001 0.000 0.251 279 I C 1.876 177.967 176.117 -0.043 0.000 1.139 279 I CA 1.369 62.598 61.300 -0.118 0.000 1.438 279 I CB -0.188 37.705 38.000 -0.180 0.000 1.085 279 I HN -0.038 nan 8.210 nan 0.000 0.427 280 T N 0.905 115.455 114.554 -0.007 0.000 2.746 280 T HA -0.241 4.110 4.350 0.001 0.000 0.267 280 T C 1.814 176.544 174.700 0.050 0.000 1.039 280 T CA 1.834 63.950 62.100 0.026 0.000 1.142 280 T CB -0.300 68.614 68.868 0.075 0.000 0.866 280 T HN 0.475 nan 8.240 nan 0.000 0.444 281 K N 1.781 122.212 120.400 0.050 0.000 2.103 281 K HA 0.025 4.345 4.320 0.001 0.000 0.207 281 K C 2.399 179.051 176.600 0.086 0.000 1.048 281 K CA 1.411 57.736 56.287 0.064 0.000 0.930 281 K CB -0.410 32.120 32.500 0.051 0.000 0.716 281 K HN 0.244 nan 8.250 nan 0.000 0.444 282 A N 1.464 124.347 122.820 0.105 0.000 1.902 282 A HA -0.045 4.275 4.320 0.001 0.000 0.217 282 A C 2.192 179.895 177.584 0.198 0.000 1.181 282 A CA 1.386 53.539 52.037 0.194 0.000 0.623 282 A CB -0.623 18.545 19.000 0.280 0.000 0.818 282 A HN 0.333 nan 8.150 nan 0.000 0.443 283 L N -0.264 121.047 121.223 0.147 0.000 2.093 283 L HA -0.132 4.208 4.340 0.001 0.000 0.208 283 L C 2.683 179.637 176.870 0.140 0.000 1.085 283 L CA 1.371 56.272 54.840 0.103 0.000 0.755 283 L CB -0.489 41.340 42.059 -0.384 0.000 0.904 283 L HN 0.438 nan 8.230 nan 0.000 0.435 284 V N -1.778 118.209 119.914 0.121 0.000 2.548 284 V HA -0.219 3.902 4.120 0.001 0.000 0.249 284 V C 2.168 178.255 176.094 -0.011 0.000 1.055 284 V CA 1.877 64.251 62.300 0.124 0.000 1.065 284 V CB -0.321 31.574 31.823 0.121 0.000 0.681 284 V HN 0.555 nan 8.190 nan 0.000 0.462 285 E N 0.624 120.809 120.200 -0.026 0.000 2.085 285 E HA -0.187 4.164 4.350 0.001 0.000 0.194 285 E C 2.147 178.442 176.600 -0.507 0.000 0.994 285 E CA 1.642 57.975 56.400 -0.113 0.000 0.801 285 E CB -0.360 29.389 29.700 0.081 0.000 0.743 285 E HN 0.755 nan 8.360 nan 0.000 0.453 286 A N -0.420 122.039 122.820 -0.600 0.000 1.898 286 A HA -0.045 4.276 4.320 0.001 0.000 0.214 286 A C 1.611 178.493 177.584 -1.171 0.000 1.183 286 A CA 0.935 52.199 52.037 -1.288 0.000 0.622 286 A CB -0.305 18.119 19.000 -0.960 0.000 0.824 286 A HN 0.335 nan 8.150 nan 0.000 0.444 287 F N -1.425 118.299 119.950 -0.377 0.000 2.694 287 F HA 0.210 4.738 4.527 0.001 0.000 0.292 287 F C 2.001 177.655 175.800 -0.243 0.000 1.121 287 F CA 0.578 58.398 58.000 -0.300 0.000 1.352 287 F CB 0.083 39.026 39.000 -0.095 0.000 1.107 287 F HN 0.173 nan 8.300 nan 0.000 0.597 288 E N 1.370 121.548 120.200 -0.036 0.000 2.118 288 E HA -0.164 4.187 4.350 0.001 0.000 0.195 288 E C -0.744 175.771 176.600 -0.141 0.000 0.992 288 E CA 1.589 57.952 56.400 -0.062 0.000 0.804 288 E CB -1.199 28.477 29.700 -0.040 0.000 0.741 288 E HN 0.158 nan 8.360 nan 0.000 0.458 289 P HA -0.103 nan 4.420 nan 0.000 0.222 289 P C 0.547 177.701 177.300 -0.244 0.000 1.147 289 P CA 1.016 63.975 63.100 -0.235 0.000 0.790 289 P CB 0.085 31.593 31.700 -0.319 0.000 0.780 290 L N -2.799 118.244 121.223 -0.300 0.000 2.607 290 L HA 0.317 4.658 4.340 0.001 0.000 0.228 290 L C 1.328 178.060 176.870 -0.231 0.000 1.123 290 L CA 0.442 55.075 54.840 -0.344 0.000 0.890 290 L CB -0.699 41.002 42.059 -0.596 0.000 1.103 290 L HN 0.083 nan 8.230 nan 0.000 0.468 291 G N 2.015 110.725 108.800 -0.149 0.000 2.143 291 G HA2 -0.306 3.655 3.960 0.001 0.000 0.248 291 G HA3 -0.306 3.655 3.960 0.001 0.000 0.248 291 G C -0.019 174.828 174.900 -0.089 0.000 0.991 291 G CA 0.510 45.551 45.100 -0.098 0.000 0.689 291 G HN 0.407 nan 8.290 nan 0.000 0.522 292 I N -1.260 119.264 120.570 -0.077 0.000 2.474 292 I HA 0.836 5.007 4.170 0.001 0.000 0.294 292 I C 0.582 176.649 176.117 -0.083 0.000 1.005 292 I CA 0.069 61.318 61.300 -0.085 0.000 1.113 292 I CB 2.290 40.221 38.000 -0.116 0.000 1.289 292 I HN 0.405 nan 8.210 nan 0.000 0.436 293 S N 2.070 117.641 115.700 -0.216 0.000 2.744 293 S HA 0.237 4.708 4.470 0.001 0.000 0.265 293 S C 0.073 174.216 174.600 -0.762 0.000 1.065 293 S CA -0.179 57.761 58.200 -0.432 0.000 1.191 293 S CB -0.344 62.708 63.200 -0.247 0.000 1.150 293 S HN 0.746 nan 8.310 nan 0.000 0.646 294 D N 1.509 121.635 120.400 -0.457 0.000 2.393 294 D HA 0.239 4.879 4.640 0.001 0.000 0.232 294 D C -0.115 176.034 176.300 -0.252 0.000 1.192 294 D CA -0.563 53.229 54.000 -0.347 0.000 0.882 294 D CB 0.172 40.884 40.800 -0.147 0.000 1.038 294 D HN 0.212 nan 8.370 nan 0.000 0.499 295 Y N 2.073 122.389 120.300 0.027 0.000 2.578 295 Y HA 0.072 4.623 4.550 0.001 0.000 0.297 295 Y C 1.709 177.746 175.900 0.229 0.000 1.176 295 Y CA 0.005 58.177 58.100 0.119 0.000 1.315 295 Y CB -0.326 38.283 38.460 0.249 0.000 1.031 295 Y HN 0.440 nan 8.280 nan 0.000 0.524 296 N N -1.119 117.705 118.700 0.206 0.000 2.412 296 N HA -0.025 4.715 4.740 0.001 0.000 0.184 296 N C 1.035 176.640 175.510 0.158 0.000 1.101 296 N CA 0.430 53.581 53.050 0.167 0.000 0.881 296 N CB 0.217 38.752 38.487 0.079 0.000 0.969 296 N HN 0.120 nan 8.380 nan 0.000 0.459 297 S N 0.723 116.494 115.700 0.117 0.000 2.575 297 S HA 0.205 4.676 4.470 0.001 0.000 0.215 297 S C 0.899 175.575 174.600 0.126 0.000 0.966 297 S CA -0.289 57.972 58.200 0.101 0.000 0.911 297 S CB 0.128 63.356 63.200 0.046 0.000 0.780 297 S HN 0.337 nan 8.310 nan 0.000 0.514 298 I N -1.425 119.221 120.570 0.127 0.000 2.797 298 I HA 0.731 4.901 4.170 0.001 0.000 0.307 298 I C -0.519 175.716 176.117 0.197 0.000 1.033 298 I CA -1.613 59.715 61.300 0.048 0.000 1.071 298 I CB 1.370 39.196 38.000 -0.290 0.000 1.255 298 I HN -0.003 nan 8.210 nan 0.000 0.445 299 F N 0.738 120.778 119.950 0.150 0.000 2.377 299 F HA 0.706 5.233 4.527 0.001 0.000 0.328 299 F C -1.236 174.641 175.800 0.127 0.000 1.094 299 F CA -0.817 57.305 58.000 0.202 0.000 1.093 299 F CB 0.490 39.590 39.000 0.168 0.000 1.214 299 F HN 0.434 nan 8.300 nan 0.000 0.518 300 W N 3.387 124.830 121.300 0.239 0.000 2.656 300 W HA 0.695 5.356 4.660 0.001 0.000 0.327 300 W C -1.547 175.076 176.519 0.174 0.000 1.041 300 W CA -0.628 56.809 57.345 0.153 0.000 1.229 300 W CB 2.035 31.588 29.460 0.155 0.000 1.397 300 W HN 0.303 nan 8.180 nan 0.000 0.479 301 I N 3.678 124.418 120.570 0.283 0.000 2.468 301 I HA 0.611 4.781 4.170 0.001 0.000 0.285 301 I C -0.226 176.065 176.117 0.289 0.000 1.039 301 I CA -0.662 60.778 61.300 0.233 0.000 1.074 301 I CB 1.584 39.635 38.000 0.085 0.000 1.228 301 I HN 0.413 nan 8.210 nan 0.000 0.436 302 A N 3.883 126.918 122.820 0.359 0.000 2.356 302 A HA 0.584 4.904 4.320 0.001 0.000 0.310 302 A C -0.861 176.884 177.584 0.268 0.000 1.075 302 A CA -0.675 51.606 52.037 0.407 0.000 0.746 302 A CB 0.451 19.829 19.000 0.631 0.000 1.221 302 A HN 0.757 nan 8.150 nan 0.000 0.443 303 H N 4.199 123.301 119.070 0.054 0.000 3.145 303 H HA 0.229 4.786 4.556 0.001 0.000 0.288 303 H C -2.022 173.456 175.328 0.251 0.000 0.969 303 H CA -0.775 55.328 56.048 0.093 0.000 1.444 303 H CB 0.676 30.432 29.762 -0.011 0.000 1.500 303 H HN 0.328 nan 8.280 nan 0.000 0.552 304 P HA 0.112 nan 4.420 nan 0.000 0.225 304 P C 0.885 177.933 177.300 -0.421 0.000 1.830 304 P CA 0.006 62.948 63.100 -0.263 0.000 1.051 304 P CB 0.317 31.915 31.700 -0.170 0.000 1.929 305 G N 1.606 110.257 108.800 -0.249 0.000 2.432 305 G HA2 0.077 4.038 3.960 0.001 0.000 0.219 305 G HA3 0.077 4.038 3.960 0.001 0.000 0.219 305 G C 0.694 175.528 174.900 -0.110 0.000 1.135 305 G CA 0.607 45.654 45.100 -0.087 0.000 0.767 305 G HN 0.636 nan 8.290 nan 0.000 0.550 306 G N -1.767 106.990 108.800 -0.072 0.000 2.623 306 G HA2 0.518 4.478 3.960 0.001 0.000 0.290 306 G HA3 0.518 4.478 3.960 0.001 0.000 0.290 306 G C -2.248 172.621 174.900 -0.053 0.000 1.437 306 G CA -0.096 44.963 45.100 -0.068 0.000 0.798 306 G HN -0.152 nan 8.290 nan 0.000 0.488 307 P HA -0.033 nan 4.420 nan 0.000 0.220 307 P C 1.752 179.030 177.300 -0.037 0.000 1.148 307 P CA 1.462 64.537 63.100 -0.042 0.000 0.803 307 P CB 0.302 31.976 31.700 -0.043 0.000 0.782 308 A N 0.089 122.890 122.820 -0.033 0.000 1.969 308 A HA -0.102 4.218 4.320 0.001 0.000 0.218 308 A C 2.311 179.864 177.584 -0.052 0.000 1.169 308 A CA 0.948 52.963 52.037 -0.036 0.000 0.635 308 A CB -1.408 17.578 19.000 -0.024 0.000 0.810 308 A HN 0.117 nan 8.150 nan 0.000 0.445 309 I N -0.161 120.375 120.570 -0.056 0.000 2.179 309 I HA -0.280 3.890 4.170 0.001 0.000 0.242 309 I C 2.335 178.400 176.117 -0.086 0.000 1.088 309 I CA 1.238 62.478 61.300 -0.100 0.000 1.357 309 I CB -0.390 37.544 38.000 -0.111 0.000 1.051 309 I HN 0.304 nan 8.210 nan 0.000 0.409 310 L N 0.095 121.295 121.223 -0.037 0.000 2.017 310 L HA -0.220 4.120 4.340 0.001 0.000 0.208 310 L C 2.207 179.038 176.870 -0.064 0.000 1.073 310 L CA 1.249 56.073 54.840 -0.026 0.000 0.745 310 L CB -0.873 41.183 42.059 -0.004 0.000 0.894 310 L HN 0.241 nan 8.230 nan 0.000 0.432 311 D N 0.026 120.392 120.400 -0.058 0.000 2.097 311 D HA -0.195 4.445 4.640 0.001 0.000 0.195 311 D C 2.338 178.595 176.300 -0.071 0.000 0.989 311 D CA 1.241 55.204 54.000 -0.061 0.000 0.827 311 D CB -0.179 40.592 40.800 -0.048 0.000 0.966 311 D HN 0.402 nan 8.370 nan 0.000 0.456 312 Q N -0.002 119.755 119.800 -0.073 0.000 2.230 312 Q HA -0.037 4.304 4.340 0.001 0.000 0.202 312 Q C 2.296 178.241 176.000 -0.092 0.000 0.963 312 Q CA 0.422 56.179 55.803 -0.076 0.000 0.866 312 Q CB 0.267 28.960 28.738 -0.075 0.000 0.931 312 Q HN 0.132 nan 8.270 nan 0.000 0.452 313 V N 1.188 121.035 119.914 -0.112 0.000 2.379 313 V HA -0.259 3.862 4.120 0.001 0.000 0.245 313 V C 2.223 178.226 176.094 -0.152 0.000 1.044 313 V CA 2.061 64.285 62.300 -0.126 0.000 1.036 313 V CB -0.452 31.298 31.823 -0.123 0.000 0.664 313 V HN 0.439 nan 8.190 nan 0.000 0.453 314 E N 0.011 120.110 120.200 -0.168 0.000 2.085 314 E HA -0.306 4.044 4.350 0.001 0.000 0.194 314 E C 2.167 178.698 176.600 -0.114 0.000 0.994 314 E CA 1.801 58.092 56.400 -0.182 0.000 0.801 314 E CB -0.136 29.471 29.700 -0.155 0.000 0.743 314 E HN 0.707 nan 8.360 nan 0.000 0.453 315 Q N 0.280 120.029 119.800 -0.084 0.000 2.046 315 Q HA -0.194 4.146 4.340 0.001 0.000 0.200 315 Q C 2.194 178.168 176.000 -0.043 0.000 0.975 315 Q CA 1.664 57.434 55.803 -0.057 0.000 0.836 315 Q CB -0.156 28.553 28.738 -0.048 0.000 0.896 315 Q HN 0.033 nan 8.270 nan 0.000 0.428 316 K N 1.232 121.605 120.400 -0.045 0.000 2.020 316 K HA -0.155 4.165 4.320 0.001 0.000 0.212 316 K C 1.547 178.148 176.600 0.001 0.000 1.050 316 K CA 1.534 57.807 56.287 -0.023 0.000 0.929 316 K CB -0.242 32.240 32.500 -0.030 0.000 0.714 316 K HN 0.169 nan 8.250 nan 0.000 0.443 317 L N -0.420 120.800 121.223 -0.005 0.000 2.567 317 L HA 0.275 4.616 4.340 0.001 0.000 0.225 317 L C 0.522 177.412 176.870 0.034 0.000 1.119 317 L CA 0.240 55.113 54.840 0.055 0.000 0.871 317 L CB -0.181 41.923 42.059 0.076 0.000 1.036 317 L HN 0.373 nan 8.230 nan 0.000 0.459 318 A N 0.752 123.564 122.820 -0.013 0.000 2.791 318 A HA -0.204 4.116 4.320 0.001 0.000 0.292 318 A C 0.369 177.932 177.584 -0.036 0.000 1.487 318 A CA 0.330 52.354 52.037 -0.022 0.000 0.760 318 A CB -2.436 16.562 19.000 -0.004 0.000 1.031 318 A HN 0.324 nan 8.150 nan 0.000 0.503 319 L N -0.183 120.985 121.223 -0.091 0.000 2.456 319 L HA 0.132 4.473 4.340 0.001 0.000 0.272 319 L C 1.153 177.963 176.870 -0.099 0.000 1.189 319 L CA 0.116 54.873 54.840 -0.139 0.000 0.846 319 L CB 0.372 42.232 42.059 -0.332 0.000 1.111 319 L HN 0.414 nan 8.230 nan 0.000 0.475 320 K N 3.623 123.983 120.400 -0.067 0.000 2.382 320 K HA 0.062 4.383 4.320 0.001 0.000 0.275 320 K C -1.576 174.988 176.600 -0.060 0.000 1.009 320 K CA -1.322 54.939 56.287 -0.044 0.000 0.970 320 K CB 0.268 32.761 32.500 -0.013 0.000 0.934 320 K HN 0.311 nan 8.250 nan 0.000 0.479 321 P HA -0.184 nan 4.420 nan 0.000 0.218 321 P C 0.265 177.547 177.300 -0.029 0.000 1.146 321 P CA 1.292 64.367 63.100 -0.043 0.000 0.813 321 P CB 0.248 31.932 31.700 -0.027 0.000 0.778 322 E N -0.647 119.547 120.200 -0.010 0.000 2.268 322 E HA -0.124 4.227 4.350 0.001 0.000 0.195 322 E C 1.802 178.419 176.600 0.028 0.000 0.995 322 E CA 0.744 57.153 56.400 0.016 0.000 0.836 322 E CB -0.549 29.169 29.700 0.030 0.000 0.763 322 E HN 0.140 nan 8.360 nan 0.000 0.491 323 K N -0.013 120.383 120.400 -0.007 0.000 2.103 323 K HA -0.040 4.280 4.320 0.001 0.000 0.207 323 K C 1.366 177.998 176.600 0.054 0.000 1.048 323 K CA 0.961 57.255 56.287 0.011 0.000 0.930 323 K CB -0.093 32.297 32.500 -0.183 0.000 0.716 323 K HN 0.237 nan 8.250 nan 0.000 0.444 324 M N 1.148 120.744 119.600 -0.007 0.000 2.568 324 M HA 0.029 4.509 4.480 0.001 0.000 0.226 324 M C 0.740 177.081 176.300 0.067 0.000 1.148 324 M CA 0.228 55.552 55.300 0.039 0.000 1.007 324 M CB -0.696 31.892 32.600 -0.019 0.000 1.651 324 M HN 0.001 nan 8.290 nan 0.000 0.488 325 N N 1.800 120.542 118.700 0.070 0.000 2.043 325 N HA -0.113 4.628 4.740 0.001 0.000 0.193 325 N C 1.765 177.328 175.510 0.088 0.000 1.037 325 N CA 1.944 55.034 53.050 0.067 0.000 0.851 325 N CB -0.167 38.359 38.487 0.065 0.000 1.027 325 N HN 0.396 nan 8.380 nan 0.000 0.422 326 A N -0.047 122.843 122.820 0.117 0.000 1.902 326 A HA -0.108 4.213 4.320 0.001 0.000 0.217 326 A C 2.364 180.027 177.584 0.132 0.000 1.181 326 A CA 2.006 54.121 52.037 0.129 0.000 0.623 326 A CB -1.089 18.000 19.000 0.148 0.000 0.818 326 A HN 0.330 nan 8.150 nan 0.000 0.443 327 T N -0.214 114.423 114.554 0.137 0.000 2.708 327 T HA -0.148 4.203 4.350 0.001 0.000 0.266 327 T C 2.034 176.784 174.700 0.083 0.000 1.037 327 T CA 1.661 63.835 62.100 0.123 0.000 1.146 327 T CB -0.238 68.718 68.868 0.146 0.000 0.865 327 T HN 0.523 nan 8.240 nan 0.000 0.435 328 R N 0.546 121.086 120.500 0.067 0.000 2.148 328 R HA -0.020 4.321 4.340 0.001 0.000 0.223 328 R C 2.508 178.834 176.300 0.043 0.000 1.088 328 R CA 1.059 57.182 56.100 0.037 0.000 0.985 328 R CB -0.136 30.177 30.300 0.022 0.000 0.880 328 R HN 0.351 nan 8.270 nan 0.000 0.451 329 E N 0.853 121.094 120.200 0.068 0.000 2.072 329 E HA -0.118 4.233 4.350 0.001 0.000 0.191 329 E C 1.762 178.432 176.600 0.116 0.000 0.985 329 E CA 1.130 57.577 56.400 0.077 0.000 0.801 329 E CB -0.031 29.724 29.700 0.091 0.000 0.750 329 E HN 0.013 nan 8.360 nan 0.000 0.452 330 V N 0.700 120.711 119.914 0.162 0.000 2.358 330 V HA -0.185 3.935 4.120 0.001 0.000 0.246 330 V C 2.401 178.596 176.094 0.168 0.000 1.047 330 V CA 1.531 63.987 62.300 0.260 0.000 1.035 330 V CB -0.563 31.387 31.823 0.212 0.000 0.658 330 V HN 0.342 nan 8.190 nan 0.000 0.452 331 L N 0.138 121.396 121.223 0.058 0.000 2.042 331 L HA -0.152 4.189 4.340 0.001 0.000 0.210 331 L C 2.589 179.446 176.870 -0.022 0.000 1.076 331 L CA 2.461 57.295 54.840 -0.010 0.000 0.749 331 L CB -0.753 41.281 42.059 -0.042 0.000 0.893 331 L HN 0.324 nan 8.230 nan 0.000 0.432 332 S N -0.976 114.715 115.700 -0.015 0.000 2.368 332 S HA -0.176 4.294 4.470 0.001 0.000 0.224 332 S C 1.854 176.395 174.600 -0.098 0.000 1.029 332 S CA 1.513 59.682 58.200 -0.051 0.000 0.988 332 S CB -0.263 62.917 63.200 -0.033 0.000 0.838 332 S HN 0.672 nan 8.310 nan 0.000 0.462 333 E N -1.446 118.682 120.200 -0.120 0.000 2.158 333 E HA -0.018 4.333 4.350 0.001 0.000 0.191 333 E C 0.782 177.107 176.600 -0.459 0.000 0.982 333 E CA 0.964 57.158 56.400 -0.343 0.000 0.823 333 E CB 0.077 29.439 29.700 -0.564 0.000 0.766 333 E HN 0.707 nan 8.360 nan 0.000 0.468 334 Y N -1.196 119.094 120.300 -0.017 0.000 2.515 334 Y HA 0.280 4.831 4.550 0.001 0.000 0.267 334 Y C 0.940 176.770 175.900 -0.116 0.000 1.058 334 Y CA 0.086 58.167 58.100 -0.032 0.000 1.231 334 Y CB 1.273 39.637 38.460 -0.160 0.000 1.350 334 Y HN 0.064 nan 8.280 nan 0.000 0.554 335 G N 1.763 110.560 108.800 -0.005 0.000 2.698 335 G HA2 -0.334 3.627 3.960 0.001 0.000 0.233 335 G HA3 -0.334 3.627 3.960 0.001 0.000 0.233 335 G C -0.508 174.317 174.900 -0.126 0.000 1.352 335 G CA -0.267 44.779 45.100 -0.089 0.000 0.879 335 G HN 0.308 nan 8.290 nan 0.000 0.567 336 N N 0.587 119.153 118.700 -0.223 0.000 2.415 336 N HA 0.360 5.100 4.740 0.001 0.000 0.250 336 N C 1.152 176.565 175.510 -0.162 0.000 1.127 336 N CA -0.105 52.763 53.050 -0.302 0.000 0.945 336 N CB -0.053 38.058 38.487 -0.626 0.000 1.196 336 N HN 0.474 nan 8.380 nan 0.000 0.499 337 M N 2.212 121.766 119.600 -0.076 0.000 2.631 337 M HA 0.033 4.513 4.480 0.001 0.000 0.241 337 M C 1.019 177.374 176.300 0.093 0.000 1.255 337 M CA -0.179 55.111 55.300 -0.017 0.000 0.983 337 M CB -0.563 31.918 32.600 -0.199 0.000 1.580 337 M HN 0.688 nan 8.290 nan 0.000 0.464 338 S N 0.869 116.688 115.700 0.198 0.000 3.938 338 S HA -0.319 4.152 4.470 0.001 0.000 0.624 338 S C 1.484 176.113 174.600 0.048 0.000 2.186 338 S CA 2.050 60.362 58.200 0.186 0.000 4.144 338 S CB -1.248 62.063 63.200 0.185 0.000 0.230 338 S HN 0.735 nan 8.310 nan 0.000 0.755 339 S N 1.552 117.232 115.700 -0.032 0.000 2.419 339 S HA 0.027 4.497 4.470 0.001 0.000 0.235 339 S C 1.976 176.583 174.600 0.013 0.000 1.019 339 S CA 1.956 60.113 58.200 -0.070 0.000 0.982 339 S CB -1.041 62.106 63.200 -0.089 0.000 0.789 339 S HN 1.653 nan 8.310 nan 0.000 0.490 340 A N 0.144 123.002 122.820 0.063 0.000 2.119 340 A HA 0.078 4.398 4.320 0.001 0.000 0.216 340 A C 2.386 180.090 177.584 0.200 0.000 1.152 340 A CA 0.833 52.953 52.037 0.139 0.000 0.708 340 A CB -1.436 17.678 19.000 0.190 0.000 0.805 340 A HN 0.684 nan 8.150 nan 0.000 0.460 341 C N -1.458 117.919 119.300 0.128 0.000 2.413 341 C HA -0.107 4.353 4.460 0.001 0.000 0.276 341 C C 2.625 177.719 174.990 0.173 0.000 1.236 341 C CA 1.505 60.583 59.018 0.100 0.000 1.735 341 C CB -1.165 26.661 27.740 0.143 0.000 2.031 341 C HN 0.439 nan 8.230 nan 0.000 0.474 342 V N 0.845 120.867 119.914 0.180 0.000 2.490 342 V HA -0.172 3.948 4.120 0.001 0.000 0.250 342 V C 2.183 178.336 176.094 0.099 0.000 1.061 342 V CA 2.014 64.390 62.300 0.127 0.000 1.064 342 V CB -0.374 31.507 31.823 0.097 0.000 0.670 342 V HN 0.594 nan 8.190 nan 0.000 0.461 343 L N -2.155 119.136 121.223 0.112 0.000 2.179 343 L HA -0.073 4.267 4.340 0.001 0.000 0.208 343 L C 2.331 179.245 176.870 0.072 0.000 1.096 343 L CA 1.214 56.092 54.840 0.063 0.000 0.779 343 L CB -0.621 41.456 42.059 0.029 0.000 0.922 343 L HN 0.259 nan 8.230 nan 0.000 0.443 344 F N 0.568 120.485 119.950 -0.055 0.000 2.171 344 F HA -0.193 4.334 4.527 0.001 0.000 0.300 344 F C 2.329 178.121 175.800 -0.014 0.000 1.090 344 F CA 1.424 59.372 58.000 -0.086 0.000 1.293 344 F CB -0.403 38.474 39.000 -0.205 0.000 1.013 344 F HN -0.057 nan 8.300 nan 0.000 0.486 345 I N -0.760 119.932 120.570 0.204 0.000 2.353 345 I HA -0.273 3.897 4.170 0.001 0.000 0.248 345 I C 2.226 178.413 176.117 0.118 0.000 1.119 345 I CA 0.919 62.313 61.300 0.157 0.000 1.417 345 I CB -0.490 37.596 38.000 0.143 0.000 1.078 345 I HN 0.080 nan 8.210 nan 0.000 0.421 346 L N 0.328 121.593 121.223 0.071 0.000 2.042 346 L HA -0.261 4.080 4.340 0.001 0.000 0.210 346 L C 2.258 179.230 176.870 0.170 0.000 1.076 346 L CA 1.419 56.293 54.840 0.057 0.000 0.749 346 L CB -0.616 41.432 42.059 -0.019 0.000 0.893 346 L HN 0.273 nan 8.230 nan 0.000 0.432 347 D N -0.061 120.395 120.400 0.094 0.000 2.097 347 D HA -0.242 4.398 4.640 0.001 0.000 0.195 347 D C 2.024 178.371 176.300 0.080 0.000 0.989 347 D CA 1.276 55.310 54.000 0.056 0.000 0.827 347 D CB 0.137 40.902 40.800 -0.058 0.000 0.966 347 D HN 0.215 nan 8.370 nan 0.000 0.456 348 E N 0.052 120.316 120.200 0.106 0.000 2.038 348 E HA -0.217 4.133 4.350 0.001 0.000 0.195 348 E C 2.220 178.885 176.600 0.109 0.000 1.000 348 E CA 1.330 57.802 56.400 0.121 0.000 0.803 348 E CB -0.525 29.270 29.700 0.158 0.000 0.750 348 E HN 0.397 nan 8.360 nan 0.000 0.448 349 M N 0.124 119.803 119.600 0.131 0.000 2.086 349 M HA -0.224 4.256 4.480 0.001 0.000 0.261 349 M C 2.227 178.590 176.300 0.106 0.000 1.067 349 M CA 2.451 57.829 55.300 0.131 0.000 1.116 349 M CB -0.174 32.524 32.600 0.163 0.000 1.348 349 M HN 0.150 nan 8.290 nan 0.000 0.407 350 R N -0.041 120.542 120.500 0.138 0.000 2.115 350 R HA -0.025 4.316 4.340 0.001 0.000 0.226 350 R C 1.783 178.070 176.300 -0.022 0.000 1.100 350 R CA 1.492 57.592 56.100 -0.001 0.000 0.980 350 R CB -0.743 29.501 30.300 -0.094 0.000 0.875 350 R HN 0.320 nan 8.270 nan 0.000 0.445 351 K N 0.503 120.911 120.400 0.013 0.000 2.057 351 K HA -0.017 4.303 4.320 0.001 0.000 0.206 351 K C 1.848 178.454 176.600 0.009 0.000 1.050 351 K CA 1.300 57.590 56.287 0.005 0.000 0.935 351 K CB 0.027 32.540 32.500 0.021 0.000 0.715 351 K HN 0.038 nan 8.250 nan 0.000 0.439 352 K N 0.617 121.033 120.400 0.027 0.000 2.057 352 K HA -0.014 4.307 4.320 0.001 0.000 0.206 352 K C 2.221 178.826 176.600 0.008 0.000 1.050 352 K CA 1.141 57.443 56.287 0.026 0.000 0.935 352 K CB -0.408 32.118 32.500 0.043 0.000 0.715 352 K HN -0.019 nan 8.250 nan 0.000 0.439 353 S N 0.883 116.581 115.700 -0.003 0.000 2.382 353 S HA -0.128 4.343 4.470 0.001 0.000 0.228 353 S C 2.118 176.695 174.600 -0.039 0.000 1.027 353 S CA 2.017 60.201 58.200 -0.027 0.000 0.991 353 S CB -0.430 62.734 63.200 -0.060 0.000 0.823 353 S HN 0.628 nan 8.310 nan 0.000 0.469 354 T N 0.593 115.120 114.554 -0.047 0.000 2.809 354 T HA -0.107 4.243 4.350 0.001 0.000 0.260 354 T C 1.867 176.551 174.700 -0.028 0.000 1.039 354 T CA 1.238 63.310 62.100 -0.047 0.000 1.141 354 T CB -0.589 68.245 68.868 -0.056 0.000 0.869 354 T HN 0.458 nan 8.240 nan 0.000 0.437 355 Q N 1.459 121.249 119.800 -0.017 0.000 2.135 355 Q HA -0.161 4.179 4.340 0.001 0.000 0.204 355 Q C 1.037 177.034 176.000 -0.006 0.000 0.981 355 Q CA 1.600 57.399 55.803 -0.008 0.000 0.856 355 Q CB -0.259 28.480 28.738 0.001 0.000 0.902 355 Q HN 0.435 nan 8.270 nan 0.000 0.425 356 N N -0.445 118.252 118.700 -0.005 0.000 2.276 356 N HA 0.132 4.873 4.740 0.001 0.000 0.212 356 N C 0.119 175.626 175.510 -0.005 0.000 1.127 356 N CA 0.826 53.875 53.050 -0.001 0.000 0.834 356 N CB 0.831 39.321 38.487 0.006 0.000 1.014 356 N HN 0.434 nan 8.380 nan 0.000 0.491 357 G N 0.812 109.604 108.800 -0.013 0.000 2.225 357 G HA2 -0.284 3.676 3.960 0.001 0.000 0.267 357 G HA3 -0.284 3.676 3.960 0.001 0.000 0.267 357 G C 0.120 175.010 174.900 -0.015 0.000 1.024 357 G CA 0.131 45.221 45.100 -0.015 0.000 0.784 357 G HN 0.299 nan 8.290 nan 0.000 0.507 358 L N -1.028 120.184 121.223 -0.018 0.000 2.476 358 L HA 0.271 4.611 4.340 0.001 0.000 0.255 358 L C 1.901 178.753 176.870 -0.030 0.000 1.218 358 L CA -0.499 54.330 54.840 -0.018 0.000 0.819 358 L CB 0.209 42.258 42.059 -0.016 0.000 1.119 358 L HN -0.058 nan 8.230 nan 0.000 0.485 359 K N 0.039 120.424 120.400 -0.025 0.000 2.296 359 K HA 0.023 4.343 4.320 0.001 0.000 0.200 359 K C 0.587 177.154 176.600 -0.054 0.000 1.048 359 K CA 0.685 56.953 56.287 -0.032 0.000 0.966 359 K CB 0.051 32.541 32.500 -0.016 0.000 0.754 359 K HN 0.866 nan 8.250 nan 0.000 0.466 360 T N -3.268 111.244 114.554 -0.070 0.000 2.864 360 T HA 0.149 4.500 4.350 0.001 0.000 0.299 360 T C 0.975 175.574 174.700 -0.168 0.000 1.166 360 T CA -0.563 61.467 62.100 -0.117 0.000 1.007 360 T CB 1.706 70.511 68.868 -0.104 0.000 1.219 360 T HN 0.028 nan 8.240 nan 0.000 0.506 361 T N -1.906 112.486 114.554 -0.270 0.000 3.051 361 T HA 0.177 4.527 4.350 0.001 0.000 0.269 361 T C 1.462 175.964 174.700 -0.329 0.000 1.127 361 T CA 0.727 62.611 62.100 -0.361 0.000 1.107 361 T CB -0.610 67.842 68.868 -0.695 0.000 0.898 361 T HN 1.049 nan 8.240 nan 0.000 0.517 362 G N 1.090 109.635 108.800 -0.425 0.000 4.178 362 G HA2 0.415 4.376 3.960 0.001 0.000 0.287 362 G HA3 0.415 4.376 3.960 0.001 0.000 0.287 362 G C -0.119 174.604 174.900 -0.295 0.000 1.293 362 G CA -0.725 43.860 45.100 -0.858 0.000 1.393 362 G HN 0.521 nan 8.290 nan 0.000 0.623 363 E N -0.920 119.209 120.200 -0.119 0.000 2.586 363 E HA -0.278 4.072 4.350 0.001 0.000 0.259 363 E C 1.528 178.145 176.600 0.028 0.000 1.107 363 E CA 0.525 56.929 56.400 0.007 0.000 0.754 363 E CB -1.392 28.363 29.700 0.092 0.000 1.335 363 E HN 1.254 nan 8.360 nan 0.000 0.411 364 G N -0.742 108.053 108.800 -0.009 0.000 2.184 364 G HA2 -0.334 3.626 3.960 0.001 0.000 0.264 364 G HA3 -0.334 3.626 3.960 0.001 0.000 0.264 364 G C 0.291 175.226 174.900 0.058 0.000 0.975 364 G CA 0.674 45.783 45.100 0.015 0.000 0.642 364 G HN 0.276 nan 8.290 nan 0.000 0.536 365 L N -0.459 120.834 121.223 0.117 0.000 2.358 365 L HA 0.595 4.936 4.340 0.001 0.000 0.268 365 L C 1.510 178.514 176.870 0.224 0.000 1.032 365 L CA -0.407 54.558 54.840 0.209 0.000 0.805 365 L CB 1.309 43.568 42.059 0.333 0.000 1.253 365 L HN 0.222 nan 8.230 nan 0.000 0.452 366 E N 0.789 121.103 120.200 0.189 0.000 2.042 366 E HA -0.022 4.329 4.350 0.001 0.000 0.189 366 E C -0.432 176.159 176.600 -0.016 0.000 0.974 366 E CA 0.529 56.937 56.400 0.014 0.000 0.806 366 E CB 0.223 29.866 29.700 -0.095 0.000 0.769 366 E HN 0.483 nan 8.360 nan 0.000 0.451 367 W N -0.414 121.018 121.300 0.220 0.000 2.578 367 W HA 0.627 5.288 4.660 0.001 0.000 0.346 367 W C 0.230 176.494 176.519 -0.426 0.000 1.075 367 W CA -0.401 56.980 57.345 0.060 0.000 1.233 367 W CB 1.831 31.345 29.460 0.090 0.000 1.358 367 W HN 0.089 nan 8.180 nan 0.000 0.574 368 G N 0.001 108.430 108.800 -0.618 0.000 2.708 368 G HA2 0.603 4.564 3.960 0.001 0.000 0.289 368 G HA3 0.603 4.564 3.960 0.001 0.000 0.289 368 G C -2.273 172.262 174.900 -0.609 0.000 1.416 368 G CA -0.796 43.382 45.100 -1.537 0.000 0.829 368 G HN 0.501 nan 8.290 nan 0.000 0.480 369 V N 0.067 119.575 119.914 -0.677 0.000 2.841 369 V HA 0.829 4.949 4.120 0.001 0.000 0.310 369 V C -1.271 174.471 176.094 -0.588 0.000 1.090 369 V CA -0.890 61.067 62.300 -0.570 0.000 0.930 369 V CB 1.737 33.151 31.823 -0.682 0.000 1.014 369 V HN 0.886 nan 8.190 nan 0.000 0.425 370 L N 5.897 126.783 121.223 -0.562 0.000 2.362 370 L HA 0.735 5.076 4.340 0.001 0.000 0.275 370 L C -1.864 174.679 176.870 -0.545 0.000 0.998 370 L CA -0.315 54.291 54.840 -0.391 0.000 0.820 370 L CB 1.736 43.655 42.059 -0.234 0.000 1.270 370 L HN 0.630 nan 8.230 nan 0.000 0.415 371 F N 2.745 122.590 119.950 -0.175 0.000 2.482 371 F HA 0.703 5.230 4.527 0.001 0.000 0.331 371 F C 0.731 176.215 175.800 -0.527 0.000 1.115 371 F CA -0.632 57.170 58.000 -0.330 0.000 0.955 371 F CB 2.170 40.954 39.000 -0.360 0.000 1.136 371 F HN 0.465 nan 8.300 nan 0.000 0.452 372 G N 2.504 111.150 108.800 -0.256 0.000 2.388 372 G HA2 0.649 4.609 3.960 0.001 0.000 0.330 372 G HA3 0.649 4.609 3.960 0.001 0.000 0.330 372 G C -1.779 172.944 174.900 -0.295 0.000 1.142 372 G CA -0.368 44.574 45.100 -0.264 0.000 0.908 372 G HN 0.300 nan 8.290 nan 0.000 0.473 373 F N 0.492 120.589 119.950 0.244 0.000 2.540 373 F HA 0.840 5.367 4.527 0.001 0.000 0.317 373 F C 0.655 176.616 175.800 0.268 0.000 1.104 373 F CA -0.707 57.440 58.000 0.246 0.000 0.913 373 F CB 2.454 41.601 39.000 0.244 0.000 1.170 373 F HN 0.862 nan 8.300 nan 0.000 0.450 374 G N 1.410 110.520 108.800 0.517 0.000 2.494 374 G HA2 0.498 4.459 3.960 0.001 0.000 0.308 374 G HA3 0.498 4.459 3.960 0.001 0.000 0.308 374 G C -3.385 171.791 174.900 0.460 0.000 1.263 374 G CA -1.205 44.189 45.100 0.489 0.000 0.840 374 G HN 0.226 nan 8.290 nan 0.000 0.479 375 P HA 0.304 nan 4.420 nan 0.000 0.261 375 P C 0.798 178.250 177.300 0.253 0.000 1.173 375 P CA 2.038 65.322 63.100 0.307 0.000 0.760 375 P CB 0.991 32.866 31.700 0.292 0.000 0.783 376 G N 2.704 111.585 108.800 0.136 0.000 4.386 376 G HA2 -0.130 3.830 3.960 0.001 0.000 0.185 376 G HA3 -0.130 3.830 3.960 0.001 0.000 0.185 376 G C -0.419 174.507 174.900 0.043 0.000 1.725 376 G CA -0.458 44.679 45.100 0.061 0.000 0.941 376 G HN 0.575 nan 8.290 nan 0.000 0.315 377 L N 3.273 124.523 121.223 0.045 0.000 2.410 377 L HA 0.615 4.955 4.340 0.001 0.000 0.273 377 L C -0.153 176.737 176.870 0.033 0.000 1.144 377 L CA 0.178 55.060 54.840 0.070 0.000 0.863 377 L CB 1.067 43.166 42.059 0.066 0.000 1.140 377 L HN 0.253 nan 8.230 nan 0.000 0.463 378 T N 6.536 121.099 114.554 0.015 0.000 2.837 378 T HA 0.525 4.875 4.350 0.001 0.000 0.285 378 T C -0.140 174.569 174.700 0.016 0.000 0.984 378 T CA -0.170 61.843 62.100 -0.144 0.000 1.049 378 T CB 0.881 69.341 68.868 -0.680 0.000 0.947 378 T HN 0.390 nan 8.240 nan 0.000 0.472 379 I N 3.045 123.631 120.570 0.027 0.000 2.389 379 I HA 0.310 4.480 4.170 0.001 0.000 0.288 379 I C 0.188 176.349 176.117 0.074 0.000 0.999 379 I CA -0.792 60.614 61.300 0.176 0.000 1.129 379 I CB 1.494 39.647 38.000 0.255 0.000 1.288 379 I HN 0.403 nan 8.210 nan 0.000 0.444 380 E N 4.844 125.090 120.200 0.076 0.000 2.197 380 E HA 0.426 4.777 4.350 0.001 0.000 0.281 380 E C -0.793 175.845 176.600 0.064 0.000 0.995 380 E CA -0.364 56.050 56.400 0.023 0.000 0.808 380 E CB 2.214 31.923 29.700 0.015 0.000 1.093 380 E HN 0.433 nan 8.360 nan 0.000 0.394 381 T N 1.608 116.154 114.554 -0.013 0.000 2.812 381 T HA 0.420 4.770 4.350 0.001 0.000 0.282 381 T C -0.409 174.181 174.700 -0.183 0.000 0.990 381 T CA -0.571 61.450 62.100 -0.132 0.000 0.960 381 T CB 1.330 70.237 68.868 0.066 0.000 0.948 381 T HN 0.095 nan 8.240 nan 0.000 0.438 382 V N 3.665 123.420 119.914 -0.266 0.000 2.483 382 V HA 0.387 4.508 4.120 0.001 0.000 0.297 382 V C -0.121 175.868 176.094 -0.175 0.000 1.027 382 V CA -0.872 61.323 62.300 -0.176 0.000 0.855 382 V CB 1.877 33.602 31.823 -0.163 0.000 0.995 382 V HN 0.721 nan 8.190 nan 0.000 0.424 383 V N 6.826 126.708 119.914 -0.053 0.000 2.461 383 V HA 0.439 4.559 4.120 0.001 0.000 0.275 383 V C -0.010 176.115 176.094 0.052 0.000 1.047 383 V CA -0.125 62.135 62.300 -0.067 0.000 0.955 383 V CB 1.282 33.016 31.823 -0.148 0.000 0.988 383 V HN 0.622 nan 8.190 nan 0.000 0.471 384 L N 5.304 126.562 121.223 0.059 0.000 2.333 384 L HA 0.696 5.036 4.340 0.001 0.000 0.269 384 L C -0.075 176.936 176.870 0.235 0.000 1.010 384 L CA -0.715 54.206 54.840 0.135 0.000 0.818 384 L CB 2.086 44.205 42.059 0.099 0.000 1.306 384 L HN 0.541 nan 8.230 nan 0.000 0.430 385 R N 0.748 121.359 120.500 0.184 0.000 2.562 385 R HA 0.508 4.848 4.340 0.001 0.000 0.298 385 R C -0.203 176.235 176.300 0.230 0.000 0.961 385 R CA -0.399 55.686 56.100 -0.025 0.000 0.881 385 R CB 1.832 31.873 30.300 -0.432 0.000 1.159 385 R HN 0.833 nan 8.270 nan 0.000 0.450 386 S N 1.657 117.504 115.700 0.244 0.000 2.641 386 S HA 0.391 4.862 4.470 0.001 0.000 0.261 386 S C -0.124 174.419 174.600 -0.095 0.000 1.257 386 S CA -0.708 57.536 58.200 0.073 0.000 0.983 386 S CB 1.344 64.502 63.200 -0.071 0.000 0.990 386 S HN 0.285 nan 8.310 nan 0.000 0.572 387 V N 0.791 120.583 119.914 -0.203 0.000 2.680 387 V HA 0.699 4.820 4.120 0.001 0.000 0.309 387 V C 0.473 176.471 176.094 -0.160 0.000 1.052 387 V CA -0.792 61.403 62.300 -0.175 0.000 0.908 387 V CB 1.369 33.075 31.823 -0.196 0.000 1.001 387 V HN 1.215 nan 8.190 nan 0.000 0.431 388 A N 4.440 127.192 122.820 -0.114 0.000 2.488 388 A HA 0.607 4.928 4.320 0.001 0.000 0.249 388 A C -0.017 177.510 177.584 -0.095 0.000 1.083 388 A CA 0.257 52.239 52.037 -0.091 0.000 0.768 388 A CB -0.434 18.527 19.000 -0.065 0.000 1.017 388 A HN 0.988 nan 8.150 nan 0.000 0.496 389 I N 0.000 120.517 120.570 -0.089 0.000 2.984 389 I HA 0.000 4.170 4.170 0.001 0.000 0.288 389 I CA 0.000 61.251 61.300 -0.081 0.000 1.566 389 I CB 0.000 37.962 38.000 -0.063 0.000 1.214 389 I HN 0.000 nan 8.210 nan 0.000 0.494