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 1z1e_1_A DATA FIRST_RESID 2 DATA SEQUENCE VSVSGIRKVQ RAEGPATVLA IGTANPPNCV DQSTYADYYF RVTNSEHMTD DATA SEQUENCE LKKKFQRICE RTQIKNRHMY LTEEILKENP NMCAYKAPSL DAREDMMIRE DATA SEQUENCE VPRVGKEAAT KAIKEWGQPM SKITHLIFCT TSGVALPGVD YELIVLLGLD DATA SEQUENCE PSVKRYMMYH QGCFAGGTVL RLAKDLAENN KDARVLIVCS ENTSVTFRGP DATA SEQUENCE SETDMDSLVG QALFADGAAA IIIGSDPVPE VENPLFEIVS TDQQLVPNSH DATA SEQUENCE GAIGGLLREV GLTFYLNKSV PDIISQNIND ALSKAFDPLG ISDYNSIFWI DATA SEQUENCE AHPGGRAILD QVEEKVNLKP EKMKATRDVL SNYGNMSSAC VFFIMDLMRK DATA SEQUENCE KSLEAGLKTT GEGLDWGVLF GFGPGLTIET VVLRSMAI 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 0.000 176.097 176.094 0.005 0.000 1.182 2 V CA 0.000 62.303 62.300 0.005 0.000 1.235 2 V CB 0.000 31.826 31.823 0.004 0.000 1.184 3 S N -0.034 115.670 115.700 0.006 0.000 2.669 3 S HA 0.477 4.946 4.470 -0.002 0.000 0.315 3 S C 0.768 175.373 174.600 0.007 0.000 1.106 3 S CA 0.145 58.349 58.200 0.006 0.000 1.107 3 S CB 1.552 64.756 63.200 0.006 0.000 0.990 3 S HN 0.239 nan 8.310 nan 0.000 0.471 4 V N 4.789 124.708 119.914 0.007 0.000 2.626 4 V HA -0.079 4.040 4.120 -0.002 0.000 0.252 4 V C 2.297 178.396 176.094 0.009 0.000 1.067 4 V CA 2.060 64.365 62.300 0.009 0.000 1.081 4 V CB -0.693 31.135 31.823 0.009 0.000 0.686 4 V HN 0.818 nan 8.190 nan 0.000 0.468 5 S N 0.783 116.488 115.700 0.007 0.000 2.387 5 S HA -0.044 4.425 4.470 -0.002 0.000 0.226 5 S C 2.106 176.710 174.600 0.007 0.000 1.026 5 S CA 1.192 59.396 58.200 0.007 0.000 0.972 5 S CB -0.441 62.763 63.200 0.006 0.000 0.814 5 S HN 0.661 nan 8.310 nan 0.000 0.477 6 G N 2.324 111.128 108.800 0.007 0.000 2.402 6 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.216 6 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.216 6 G C 1.287 176.192 174.900 0.009 0.000 1.162 6 G CA 0.459 45.564 45.100 0.007 0.000 0.777 6 G HN 0.345 nan 8.290 nan 0.000 0.539 7 I N 1.010 121.586 120.570 0.010 0.000 2.127 7 I HA -0.154 4.015 4.170 -0.002 0.000 0.241 7 I C 2.709 178.833 176.117 0.013 0.000 1.075 7 I CA 1.249 62.556 61.300 0.012 0.000 1.334 7 I CB -1.001 37.007 38.000 0.012 0.000 1.040 7 I HN 0.118 nan 8.210 nan 0.000 0.405 8 R N 1.562 122.069 120.500 0.013 0.000 2.103 8 R HA -0.184 4.155 4.340 -0.002 0.000 0.242 8 R C 2.203 178.509 176.300 0.011 0.000 1.142 8 R CA 1.651 57.758 56.100 0.013 0.000 0.960 8 R CB -0.303 30.004 30.300 0.011 0.000 0.858 8 R HN 0.339 nan 8.270 nan 0.000 0.439 9 K N -1.066 119.340 120.400 0.010 0.000 2.147 9 K HA -0.070 4.249 4.320 -0.002 0.000 0.205 9 K C 1.627 178.233 176.600 0.009 0.000 1.049 9 K CA 1.512 57.804 56.287 0.008 0.000 0.936 9 K CB 0.136 32.640 32.500 0.007 0.000 0.722 9 K HN 0.075 nan 8.250 nan 0.000 0.446 10 V N 0.044 119.965 119.914 0.011 0.000 3.565 10 V HA -0.028 4.091 4.120 -0.002 0.000 0.260 10 V C 1.767 177.870 176.094 0.015 0.000 1.231 10 V CA 0.670 62.977 62.300 0.012 0.000 1.100 10 V CB 0.263 32.093 31.823 0.011 0.000 0.807 10 V HN 0.141 nan 8.190 nan 0.000 0.454 11 Q N 1.122 120.933 119.800 0.017 0.000 2.245 11 Q HA 0.008 4.347 4.340 -0.002 0.000 0.201 11 Q C 1.373 177.387 176.000 0.023 0.000 0.955 11 Q CA 0.525 56.342 55.803 0.023 0.000 0.870 11 Q CB 0.126 28.879 28.738 0.025 0.000 0.945 11 Q HN 0.747 nan 8.270 nan 0.000 0.461 12 R N -0.561 119.948 120.500 0.016 0.000 2.500 12 R HA 0.640 4.979 4.340 -0.002 0.000 0.275 12 R C -0.420 175.885 176.300 0.008 0.000 1.051 12 R CA -0.036 56.071 56.100 0.011 0.000 1.088 12 R CB 0.744 31.048 30.300 0.007 0.000 1.063 12 R HN -0.011 nan 8.270 nan 0.000 0.511 13 A N 1.163 123.984 122.820 0.002 0.000 2.259 13 A HA 0.211 4.530 4.320 -0.002 0.000 0.278 13 A C 0.340 177.924 177.584 -0.001 0.000 1.107 13 A CA -0.561 51.476 52.037 0.000 0.000 0.828 13 A CB 0.557 19.552 19.000 -0.009 0.000 1.111 13 A HN 0.929 nan 8.150 nan 0.000 0.498 14 E N -0.274 119.926 120.200 0.000 0.000 2.332 14 E HA 0.146 4.495 4.350 -0.002 0.000 0.202 14 E C 1.155 177.754 176.600 -0.000 0.000 0.877 14 E CA 0.882 57.283 56.400 0.001 0.000 0.979 14 E CB -0.118 29.584 29.700 0.004 0.000 0.969 14 E HN 0.731 nan 8.360 nan 0.000 0.495 15 G N 2.654 111.453 108.800 -0.001 0.000 2.537 15 G HA2 0.402 4.361 3.960 -0.002 0.000 0.297 15 G HA3 0.402 4.361 3.960 -0.002 0.000 0.297 15 G C -2.475 172.421 174.900 -0.006 0.000 1.310 15 G CA -1.046 44.053 45.100 -0.001 0.000 1.027 15 G HN -0.111 nan 8.290 nan 0.000 0.505 16 P HA 0.352 nan 4.420 nan 0.000 0.278 16 P C -0.226 177.065 177.300 -0.015 0.000 1.238 16 P CA -0.091 63.005 63.100 -0.007 0.000 0.794 16 P CB 1.237 32.941 31.700 0.006 0.000 0.955 17 A N 2.846 125.650 122.820 -0.027 0.000 2.511 17 A HA 0.381 4.700 4.320 -0.002 0.000 0.242 17 A C 0.287 177.859 177.584 -0.020 0.000 1.069 17 A CA 0.634 52.647 52.037 -0.040 0.000 0.763 17 A CB -0.710 18.253 19.000 -0.061 0.000 1.001 17 A HN 0.547 nan 8.150 nan 0.000 0.498 18 T N 1.923 116.463 114.554 -0.023 0.000 2.886 18 T HA 0.428 4.777 4.350 -0.002 0.000 0.292 18 T C -0.344 174.350 174.700 -0.009 0.000 1.012 18 T CA -0.502 61.598 62.100 -0.000 0.000 0.982 18 T CB 1.503 70.369 68.868 -0.003 0.000 1.018 18 T HN 0.445 nan 8.240 nan 0.000 0.451 19 V N 4.531 124.471 119.914 0.043 0.000 2.470 19 V HA 0.156 4.275 4.120 -0.002 0.000 0.276 19 V C 0.941 177.038 176.094 0.004 0.000 1.040 19 V CA 0.212 62.535 62.300 0.038 0.000 1.008 19 V CB 0.275 32.203 31.823 0.174 0.000 0.990 19 V HN 0.808 nan 8.190 nan 0.000 0.477 20 L N 4.126 125.311 121.223 -0.063 0.000 2.556 20 L HA 0.592 4.931 4.340 -0.002 0.000 0.226 20 L C 0.743 177.603 176.870 -0.016 0.000 1.089 20 L CA 0.545 55.362 54.840 -0.039 0.000 0.864 20 L CB 0.292 42.312 42.059 -0.066 0.000 1.067 20 L HN 0.755 nan 8.230 nan 0.000 0.477 21 A N 0.381 123.161 122.820 -0.066 0.000 2.590 21 A HA 0.726 5.045 4.320 -0.002 0.000 0.294 21 A C -1.539 176.003 177.584 -0.069 0.000 1.046 21 A CA -0.395 51.621 52.037 -0.035 0.000 0.684 21 A CB 1.176 20.181 19.000 0.008 0.000 1.279 21 A HN 0.010 nan 8.150 nan 0.000 0.415 22 I N 0.593 121.132 120.570 -0.052 0.000 2.619 22 I HA 0.692 4.861 4.170 -0.002 0.000 0.292 22 I C 0.346 176.393 176.117 -0.116 0.000 1.100 22 I CA -0.657 60.590 61.300 -0.087 0.000 1.043 22 I CB 2.719 40.696 38.000 -0.037 0.000 1.239 22 I HN 0.913 nan 8.210 nan 0.000 0.420 23 G N 2.380 111.078 108.800 -0.170 0.000 2.638 23 G HA2 0.730 4.689 3.960 -0.002 0.000 0.302 23 G HA3 0.730 4.689 3.960 -0.002 0.000 0.302 23 G C -0.991 173.746 174.900 -0.270 0.000 1.365 23 G CA -0.488 44.504 45.100 -0.179 0.000 0.987 23 G HN 0.614 nan 8.290 nan 0.000 0.495 24 T N -1.717 112.643 114.554 -0.323 0.000 2.906 24 T HA 0.918 5.267 4.350 -0.002 0.000 0.295 24 T C -0.342 174.230 174.700 -0.213 0.000 1.075 24 T CA -0.327 61.496 62.100 -0.461 0.000 1.005 24 T CB 2.176 70.327 68.868 -1.195 0.000 1.136 24 T HN 2.015 nan 8.240 nan 0.000 0.498 25 A N 1.548 124.331 122.820 -0.062 0.000 2.612 25 A HA 0.868 5.187 4.320 -0.002 0.000 0.293 25 A C -1.626 176.033 177.584 0.124 0.000 1.075 25 A CA -1.124 50.935 52.037 0.036 0.000 0.680 25 A CB 1.351 20.363 19.000 0.020 0.000 1.279 25 A HN 0.963 nan 8.150 nan 0.000 0.411 26 N N -0.236 118.518 118.700 0.090 0.000 2.591 26 N HA 0.666 5.405 4.740 -0.002 0.000 0.263 26 N C -3.234 172.368 175.510 0.154 0.000 1.308 26 N CA -1.142 51.958 53.050 0.084 0.000 0.837 26 N CB 1.541 39.932 38.487 -0.160 0.000 1.548 26 N HN 0.331 nan 8.380 nan 0.000 0.493 27 P HA 0.146 nan 4.420 nan 0.000 0.268 27 P C -1.714 175.759 177.300 0.288 0.000 1.204 27 P CA -0.739 62.506 63.100 0.242 0.000 0.768 27 P CB 0.375 32.241 31.700 0.275 0.000 0.842 28 P HA -0.179 nan 4.420 nan 0.000 0.215 28 P C 0.320 177.705 177.300 0.142 0.000 1.157 28 P CA 1.391 64.606 63.100 0.191 0.000 0.874 28 P CB -0.240 31.535 31.700 0.125 0.000 0.790 29 N N -0.177 118.579 118.700 0.094 0.000 2.374 29 N HA -0.060 4.679 4.740 -0.002 0.000 0.269 29 N C -1.042 174.422 175.510 -0.076 0.000 1.310 29 N CA 0.380 53.436 53.050 0.009 0.000 0.877 29 N CB -0.336 38.155 38.487 0.006 0.000 1.096 29 N HN -0.006 nan 8.380 nan 0.000 0.484 30 C N 3.744 122.946 119.300 -0.162 0.000 2.295 30 C HA 0.478 4.937 4.460 -0.002 0.000 0.331 30 C C 0.212 175.089 174.990 -0.188 0.000 1.280 30 C CA -1.058 57.786 59.018 -0.290 0.000 1.746 30 C CB 0.283 27.825 27.740 -0.331 0.000 2.328 30 C HN 0.532 nan 8.230 nan 0.000 0.521 31 V N 4.603 124.412 119.914 -0.174 0.000 2.370 31 V HA 0.341 4.460 4.120 -0.002 0.000 0.283 31 V C -0.327 175.705 176.094 -0.103 0.000 1.023 31 V CA -0.016 62.210 62.300 -0.123 0.000 0.857 31 V CB 1.301 33.076 31.823 -0.080 0.000 0.985 31 V HN 0.920 nan 8.190 nan 0.000 0.443 32 D N 5.213 125.576 120.400 -0.062 0.000 2.371 32 D HA 0.127 4.766 4.640 -0.002 0.000 0.256 32 D C 0.922 177.233 176.300 0.018 0.000 1.193 32 D CA 0.180 54.158 54.000 -0.037 0.000 0.881 32 D CB 1.718 42.502 40.800 -0.026 0.000 1.143 32 D HN 0.606 nan 8.370 nan 0.000 0.473 33 Q N 1.902 121.688 119.800 -0.022 0.000 2.119 33 Q HA -0.122 4.217 4.340 -0.002 0.000 0.201 33 Q C 1.807 177.818 176.000 0.018 0.000 0.972 33 Q CA 1.110 56.905 55.803 -0.012 0.000 0.847 33 Q CB -0.270 28.425 28.738 -0.072 0.000 0.903 33 Q HN 0.676 nan 8.270 nan 0.000 0.433 34 S N -0.413 115.288 115.700 0.002 0.000 2.547 34 S HA -0.064 4.405 4.470 -0.002 0.000 0.235 34 S C 1.501 176.118 174.600 0.029 0.000 0.980 34 S CA 1.310 59.510 58.200 -0.000 0.000 0.941 34 S CB -0.238 62.956 63.200 -0.010 0.000 0.763 34 S HN 0.389 nan 8.310 nan 0.000 0.532 35 T N -3.968 110.631 114.554 0.075 0.000 3.209 35 T HA 0.284 4.633 4.350 -0.002 0.000 0.295 35 T C 0.814 175.635 174.700 0.202 0.000 0.977 35 T CA -0.472 61.693 62.100 0.107 0.000 0.922 35 T CB -0.577 68.343 68.868 0.086 0.000 1.152 35 T HN 0.232 nan 8.240 nan 0.000 0.527 36 Y N 2.703 123.064 120.300 0.102 0.000 2.200 36 Y HA 0.249 4.798 4.550 -0.001 0.000 0.290 36 Y C 2.620 178.757 175.900 0.394 0.000 1.137 36 Y CA 1.136 59.381 58.100 0.241 0.000 1.163 36 Y CB -0.670 37.878 38.460 0.147 0.000 0.988 36 Y HN 0.356 nan 8.280 nan 0.000 0.518 37 A N 0.189 123.138 122.820 0.214 0.000 1.892 37 A HA -0.251 4.068 4.320 -0.002 0.000 0.218 37 A C 1.925 179.736 177.584 0.378 0.000 1.188 37 A CA 2.302 54.547 52.037 0.347 0.000 0.631 37 A CB -0.883 18.158 19.000 0.070 0.000 0.822 37 A HN 0.508 nan 8.150 nan 0.000 0.447 38 D N -1.957 118.567 120.400 0.207 0.000 2.097 38 D HA -0.125 4.514 4.640 -0.002 0.000 0.197 38 D C 1.737 178.155 176.300 0.198 0.000 0.984 38 D CA 1.582 55.686 54.000 0.174 0.000 0.826 38 D CB -0.583 40.288 40.800 0.117 0.000 0.973 38 D HN 0.605 nan 8.370 nan 0.000 0.460 39 Y N 0.312 120.652 120.300 0.066 0.000 2.128 39 Y HA -0.322 4.227 4.550 -0.000 0.000 0.284 39 Y C 2.329 178.228 175.900 -0.002 0.000 1.154 39 Y CA 1.499 59.611 58.100 0.021 0.000 1.149 39 Y CB -0.682 37.783 38.460 0.008 0.000 0.976 39 Y HN 0.004 nan 8.280 nan 0.000 0.505 40 Y N -0.325 119.823 120.300 -0.253 0.000 2.097 40 Y HA -0.291 4.259 4.550 -0.000 0.000 0.282 40 Y C 1.985 177.778 175.900 -0.178 0.000 1.152 40 Y CA 2.171 60.091 58.100 -0.300 0.000 1.136 40 Y CB -1.054 37.283 38.460 -0.205 0.000 0.975 40 Y HN 0.141 nan 8.280 nan 0.000 0.498 41 F N 0.170 120.043 119.950 -0.128 0.000 2.365 41 F HA -0.073 4.453 4.527 -0.001 0.000 0.300 41 F C 2.626 178.308 175.800 -0.197 0.000 1.090 41 F CA 1.576 59.459 58.000 -0.196 0.000 1.408 41 F CB -0.490 38.496 39.000 -0.022 0.000 1.060 41 F HN 0.022 nan 8.300 nan 0.000 0.534 42 R N 0.630 121.105 120.500 -0.042 0.000 2.055 42 R HA -0.087 4.252 4.340 -0.002 0.000 0.226 42 R C 2.218 178.409 176.300 -0.181 0.000 1.135 42 R CA 1.729 57.781 56.100 -0.081 0.000 0.959 42 R CB -0.515 29.753 30.300 -0.054 0.000 0.854 42 R HN 0.210 nan 8.270 nan 0.000 0.431 43 V N -1.528 118.188 119.914 -0.330 0.000 3.078 43 V HA -0.019 4.100 4.120 -0.002 0.000 0.265 43 V C 1.239 177.189 176.094 -0.240 0.000 1.122 43 V CA 1.949 64.064 62.300 -0.308 0.000 1.141 43 V CB -0.217 31.323 31.823 -0.473 0.000 0.735 43 V HN 0.274 nan 8.190 nan 0.000 0.498 44 T N 0.690 115.045 114.554 -0.331 0.000 3.044 44 T HA 0.184 4.533 4.350 -0.002 0.000 0.250 44 T C 0.599 175.166 174.700 -0.222 0.000 1.081 44 T CA 0.518 62.415 62.100 -0.339 0.000 1.040 44 T CB -0.654 67.793 68.868 -0.701 0.000 0.962 44 T HN 0.769 nan 8.240 nan 0.000 0.506 45 N N 0.951 119.555 118.700 -0.159 0.000 2.746 45 N HA -0.138 4.601 4.740 -0.002 0.000 0.250 45 N C -0.415 175.099 175.510 0.006 0.000 1.055 45 N CA 0.166 53.181 53.050 -0.059 0.000 0.699 45 N CB -1.005 37.453 38.487 -0.049 0.000 0.919 45 N HN 0.199 nan 8.380 nan 0.000 0.548 46 S N -0.445 115.248 115.700 -0.011 0.000 2.843 46 S HA 0.093 4.562 4.470 -0.002 0.000 0.249 46 S C 1.046 175.766 174.600 0.200 0.000 1.047 46 S CA -0.626 57.600 58.200 0.043 0.000 1.042 46 S CB 0.652 63.656 63.200 -0.327 0.000 0.936 46 S HN 0.245 nan 8.310 nan 0.000 0.531 47 E N 1.903 122.242 120.200 0.232 0.000 2.209 47 E HA -0.180 4.169 4.350 -0.002 0.000 0.196 47 E C 1.724 178.419 176.600 0.159 0.000 0.993 47 E CA 1.001 57.516 56.400 0.193 0.000 0.819 47 E CB -0.304 29.473 29.700 0.129 0.000 0.745 47 E HN 0.795 nan 8.360 nan 0.000 0.477 48 H N -0.631 118.478 119.070 0.066 0.000 2.521 48 H HA 0.045 4.601 4.556 -0.000 0.000 0.286 48 H C 0.982 176.344 175.328 0.057 0.000 1.034 48 H CA 0.348 56.422 56.048 0.043 0.000 1.278 48 H CB -0.518 29.258 29.762 0.023 0.000 1.386 48 H HN 0.091 nan 8.280 nan 0.000 0.567 49 M N 3.288 122.668 119.600 -0.366 0.000 3.607 49 M HA 0.033 4.512 4.480 -0.002 0.000 0.206 49 M C 1.385 177.647 176.300 -0.063 0.000 1.314 49 M CA 0.077 55.250 55.300 -0.212 0.000 1.526 49 M CB 0.205 32.729 32.600 -0.127 0.000 1.101 49 M HN 0.320 nan 8.290 nan 0.000 0.539 50 T N -2.323 112.195 114.554 -0.061 0.000 2.649 50 T HA -0.245 4.104 4.350 -0.002 0.000 0.268 50 T C 1.271 175.912 174.700 -0.099 0.000 1.036 50 T CA 1.921 63.976 62.100 -0.074 0.000 1.157 50 T CB -0.225 68.622 68.868 -0.036 0.000 0.861 50 T HN 0.420 nan 8.240 nan 0.000 0.445 51 D N 1.024 121.386 120.400 -0.062 0.000 2.097 51 D HA -0.007 4.632 4.640 -0.002 0.000 0.197 51 D C 2.142 178.409 176.300 -0.055 0.000 0.984 51 D CA 0.916 54.885 54.000 -0.051 0.000 0.826 51 D CB -0.401 40.383 40.800 -0.027 0.000 0.973 51 D HN 0.271 nan 8.370 nan 0.000 0.460 52 L N 1.589 122.797 121.223 -0.025 0.000 2.079 52 L HA -0.157 4.182 4.340 -0.002 0.000 0.210 52 L C 2.177 179.003 176.870 -0.073 0.000 1.081 52 L CA 1.669 56.540 54.840 0.051 0.000 0.752 52 L CB -0.400 41.767 42.059 0.180 0.000 0.896 52 L HN -0.120 nan 8.230 nan 0.000 0.433 53 K N -0.471 119.637 120.400 -0.488 0.000 2.026 53 K HA -0.217 4.102 4.320 -0.002 0.000 0.208 53 K C 2.091 178.444 176.600 -0.411 0.000 1.048 53 K CA 1.652 57.267 56.287 -1.121 0.000 0.929 53 K CB -0.040 31.814 32.500 -1.077 0.000 0.713 53 K HN 0.309 nan 8.250 nan 0.000 0.439 54 K N 0.461 120.723 120.400 -0.230 0.000 2.097 54 K HA -0.131 4.188 4.320 -0.002 0.000 0.206 54 K C 2.205 178.767 176.600 -0.064 0.000 1.049 54 K CA 0.934 57.148 56.287 -0.121 0.000 0.933 54 K CB -0.023 32.426 32.500 -0.085 0.000 0.717 54 K HN -0.024 nan 8.250 nan 0.000 0.442 55 K N 0.871 121.255 120.400 -0.027 0.000 2.025 55 K HA -0.106 4.213 4.320 -0.002 0.000 0.207 55 K C 1.895 178.558 176.600 0.106 0.000 1.049 55 K CA 1.213 57.522 56.287 0.037 0.000 0.933 55 K CB -0.374 32.164 32.500 0.063 0.000 0.714 55 K HN 0.062 nan 8.250 nan 0.000 0.438 56 F N 2.158 122.091 119.950 -0.027 0.000 2.293 56 F HA -0.125 4.402 4.527 -0.000 0.000 0.300 56 F C 2.248 178.057 175.800 0.014 0.000 1.086 56 F CA 1.182 59.209 58.000 0.045 0.000 1.375 56 F CB -0.061 39.078 39.000 0.232 0.000 1.045 56 F HN 0.111 nan 8.300 nan 0.000 0.516 57 Q N 0.478 120.222 119.800 -0.093 0.000 2.119 57 Q HA -0.122 4.217 4.340 -0.002 0.000 0.201 57 Q C 2.334 178.247 176.000 -0.146 0.000 0.972 57 Q CA 1.073 56.779 55.803 -0.161 0.000 0.847 57 Q CB -0.138 28.540 28.738 -0.100 0.000 0.903 57 Q HN 0.347 nan 8.270 nan 0.000 0.433 58 R N 0.326 120.772 120.500 -0.091 0.000 2.075 58 R HA -0.071 4.268 4.340 -0.002 0.000 0.232 58 R C 2.290 178.536 176.300 -0.089 0.000 1.126 58 R CA 0.715 56.773 56.100 -0.071 0.000 0.963 58 R CB -0.813 29.465 30.300 -0.038 0.000 0.858 58 R HN 0.272 nan 8.270 nan 0.000 0.435 59 I N 1.056 121.569 120.570 -0.094 0.000 2.127 59 I HA -0.290 3.879 4.170 -0.002 0.000 0.241 59 I C 2.554 178.565 176.117 -0.176 0.000 1.075 59 I CA 1.080 62.321 61.300 -0.099 0.000 1.334 59 I CB -1.522 36.460 38.000 -0.030 0.000 1.040 59 I HN 0.093 nan 8.210 nan 0.000 0.405 60 C N 0.680 119.793 119.300 -0.312 0.000 2.410 60 C HA -0.130 4.329 4.460 -0.002 0.000 0.281 60 C C 2.664 177.556 174.990 -0.165 0.000 1.318 60 C CA 0.534 59.382 59.018 -0.284 0.000 1.776 60 C CB -1.132 26.387 27.740 -0.368 0.000 1.942 60 C HN 0.528 nan 8.230 nan 0.000 0.508 61 E N 0.912 121.031 120.200 -0.135 0.000 2.028 61 E HA -0.159 4.190 4.350 -0.002 0.000 0.190 61 E C 2.175 178.729 176.600 -0.077 0.000 0.984 61 E CA 0.916 57.261 56.400 -0.091 0.000 0.800 61 E CB -0.227 29.428 29.700 -0.075 0.000 0.758 61 E HN 0.731 nan 8.360 nan 0.000 0.448 62 R N 0.586 121.042 120.500 -0.074 0.000 2.323 62 R HA 0.076 4.415 4.340 -0.002 0.000 0.198 62 R C 1.854 178.114 176.300 -0.067 0.000 0.988 62 R CA 0.881 56.945 56.100 -0.061 0.000 1.041 62 R CB -0.268 30.001 30.300 -0.052 0.000 0.926 62 R HN -0.075 nan 8.270 nan 0.000 0.476 63 T N 0.523 115.027 114.554 -0.084 0.000 2.915 63 T HA -0.153 4.196 4.350 -0.002 0.000 0.269 63 T C 0.753 175.409 174.700 -0.074 0.000 1.071 63 T CA 1.298 63.344 62.100 -0.089 0.000 1.132 63 T CB -0.168 68.630 68.868 -0.118 0.000 0.878 63 T HN 0.576 nan 8.240 nan 0.000 0.479 64 Q N -0.542 119.219 119.800 -0.065 0.000 2.489 64 Q HA -0.124 4.215 4.340 -0.002 0.000 0.259 64 Q C -0.819 175.151 176.000 -0.050 0.000 0.934 64 Q CA 0.440 56.212 55.803 -0.051 0.000 1.131 64 Q CB -1.512 27.201 28.738 -0.041 0.000 1.472 64 Q HN 0.600 nan 8.270 nan 0.000 0.560 65 I N 0.373 120.904 120.570 -0.065 0.000 2.354 65 I HA 0.195 4.364 4.170 -0.002 0.000 0.292 65 I C 0.998 177.072 176.117 -0.072 0.000 0.989 65 I CA -0.479 60.781 61.300 -0.067 0.000 1.188 65 I CB 1.338 39.285 38.000 -0.087 0.000 1.342 65 I HN 0.011 nan 8.210 nan 0.000 0.457 66 K N 5.881 126.240 120.400 -0.068 0.000 2.313 66 K HA 0.201 4.520 4.320 -0.002 0.000 0.197 66 K C -0.051 176.496 176.600 -0.089 0.000 1.061 66 K CA 0.750 56.995 56.287 -0.069 0.000 0.980 66 K CB 0.549 33.014 32.500 -0.058 0.000 0.888 66 K HN 0.736 nan 8.250 nan 0.000 0.502 67 N N -0.076 118.558 118.700 -0.110 0.000 2.331 67 N HA 0.245 4.984 4.740 -0.002 0.000 0.280 67 N C -1.612 173.816 175.510 -0.137 0.000 1.155 67 N CA -0.433 52.529 53.050 -0.147 0.000 0.822 67 N CB 1.844 40.216 38.487 -0.191 0.000 1.619 67 N HN -0.066 nan 8.380 nan 0.000 0.476 68 R N 1.323 121.735 120.500 -0.147 0.000 2.564 68 R HA 0.266 4.605 4.340 -0.002 0.000 0.284 68 R C -1.445 174.815 176.300 -0.066 0.000 1.031 68 R CA -0.720 55.349 56.100 -0.051 0.000 0.904 68 R CB 1.505 31.763 30.300 -0.069 0.000 1.199 68 R HN 0.587 nan 8.270 nan 0.000 0.443 69 H N 2.353 121.444 119.070 0.035 0.000 2.548 69 H HA 0.406 4.961 4.556 -0.002 0.000 0.331 69 H C -0.109 175.276 175.328 0.094 0.000 1.093 69 H CA 0.286 56.379 56.048 0.074 0.000 1.367 69 H CB 0.969 30.817 29.762 0.143 0.000 1.455 69 H HN 0.203 nan 8.280 nan 0.000 0.519 70 M N 2.729 122.434 119.600 0.175 0.000 2.271 70 M HA 0.077 4.556 4.480 -0.002 0.000 0.285 70 M C -0.101 176.302 176.300 0.172 0.000 1.059 70 M CA -0.771 54.634 55.300 0.175 0.000 0.940 70 M CB 1.988 34.669 32.600 0.135 0.000 1.636 70 M HN 0.674 nan 8.290 nan 0.000 0.460 71 Y N 3.661 124.023 120.300 0.103 0.000 2.224 71 Y HA 0.098 4.647 4.550 -0.002 0.000 0.289 71 Y C 0.233 176.167 175.900 0.056 0.000 1.146 71 Y CA 1.362 59.511 58.100 0.081 0.000 1.182 71 Y CB 0.218 38.725 38.460 0.079 0.000 0.983 71 Y HN 0.553 nan 8.280 nan 0.000 0.524 72 L N 2.968 124.104 121.223 -0.144 0.000 2.477 72 L HA 0.120 4.459 4.340 -0.002 0.000 0.272 72 L C 0.655 177.420 176.870 -0.175 0.000 1.157 72 L CA 0.268 54.946 54.840 -0.269 0.000 0.889 72 L CB 0.089 42.044 42.059 -0.173 0.000 1.158 72 L HN 0.278 nan 8.230 nan 0.000 0.473 73 T N -1.820 112.607 114.554 -0.210 0.000 2.937 73 T HA 0.193 4.542 4.350 -0.002 0.000 0.283 73 T C 0.782 175.483 174.700 0.002 0.000 1.012 73 T CA -0.830 61.224 62.100 -0.078 0.000 0.997 73 T CB 1.818 70.626 68.868 -0.101 0.000 1.136 73 T HN 0.634 nan 8.240 nan 0.000 0.551 74 E N -0.236 120.031 120.200 0.112 0.000 2.153 74 E HA -0.189 4.160 4.350 -0.002 0.000 0.194 74 E C 1.759 178.374 176.600 0.025 0.000 0.988 74 E CA 1.099 57.587 56.400 0.146 0.000 0.811 74 E CB 0.027 29.864 29.700 0.228 0.000 0.746 74 E HN 0.716 nan 8.360 nan 0.000 0.466 75 E N 0.827 121.026 120.200 -0.001 0.000 2.046 75 E HA -0.121 4.228 4.350 -0.002 0.000 0.190 75 E C 1.886 178.457 176.600 -0.047 0.000 0.982 75 E CA 1.192 57.579 56.400 -0.021 0.000 0.800 75 E CB -0.257 29.430 29.700 -0.021 0.000 0.756 75 E HN 0.359 nan 8.360 nan 0.000 0.449 76 I N 0.161 120.678 120.570 -0.090 0.000 2.454 76 I HA -0.230 3.939 4.170 -0.002 0.000 0.254 76 I C 1.742 177.803 176.117 -0.094 0.000 1.156 76 I CA 0.365 61.599 61.300 -0.111 0.000 1.433 76 I CB -0.155 37.706 38.000 -0.232 0.000 1.082 76 I HN 0.173 nan 8.210 nan 0.000 0.432 77 L N 0.580 121.737 121.223 -0.109 0.000 2.109 77 L HA -0.126 4.213 4.340 -0.002 0.000 0.207 77 L C 2.369 179.201 176.870 -0.063 0.000 1.086 77 L CA 1.675 56.445 54.840 -0.118 0.000 0.760 77 L CB -0.776 41.186 42.059 -0.163 0.000 0.910 77 L HN 0.115 nan 8.230 nan 0.000 0.437 78 K N -0.175 120.197 120.400 -0.048 0.000 2.057 78 K HA -0.168 4.151 4.320 -0.002 0.000 0.207 78 K C 1.636 178.223 176.600 -0.021 0.000 1.049 78 K CA 1.517 57.786 56.287 -0.031 0.000 0.931 78 K CB -0.142 32.345 32.500 -0.022 0.000 0.714 78 K HN 0.425 nan 8.250 nan 0.000 0.440 79 E N 0.627 120.816 120.200 -0.019 0.000 2.516 79 E HA -0.026 4.323 4.350 -0.002 0.000 0.199 79 E C -0.127 176.471 176.600 -0.003 0.000 1.069 79 E CA 0.279 56.675 56.400 -0.008 0.000 0.876 79 E CB 0.050 29.747 29.700 -0.004 0.000 0.843 79 E HN 0.208 nan 8.360 nan 0.000 0.530 80 N N 0.627 119.322 118.700 -0.008 0.000 2.750 80 N HA 0.113 4.852 4.740 -0.002 0.000 0.253 80 N C -2.354 173.162 175.510 0.009 0.000 1.408 80 N CA -1.024 52.029 53.050 0.005 0.000 0.780 80 N CB 1.538 40.031 38.487 0.010 0.000 1.191 80 N HN -0.065 nan 8.380 nan 0.000 0.511 81 P HA -0.064 nan 4.420 nan 0.000 0.215 81 P C 1.122 178.434 177.300 0.021 0.000 1.153 81 P CA 1.097 64.202 63.100 0.007 0.000 0.853 81 P CB 0.460 32.161 31.700 0.000 0.000 0.788 82 N N -1.158 117.555 118.700 0.022 0.000 2.348 82 N HA -0.115 4.624 4.740 -0.002 0.000 0.185 82 N C 1.538 177.076 175.510 0.047 0.000 1.019 82 N CA 1.222 54.287 53.050 0.025 0.000 0.880 82 N CB -0.525 37.973 38.487 0.019 0.000 0.965 82 N HN 0.293 nan 8.380 nan 0.000 0.437 83 M N -0.829 118.815 119.600 0.073 0.000 2.476 83 M HA 0.025 4.504 4.480 -0.002 0.000 0.262 83 M C 1.646 178.088 176.300 0.237 0.000 1.111 83 M CA 0.460 55.846 55.300 0.143 0.000 1.127 83 M CB 0.276 32.956 32.600 0.133 0.000 1.376 83 M HN 0.094 nan 8.290 nan 0.000 0.465 84 C N 0.536 119.932 119.300 0.159 0.000 2.495 84 C HA 0.299 4.758 4.460 -0.002 0.000 0.275 84 C C 1.644 176.663 174.990 0.049 0.000 1.392 84 C CA -0.569 58.549 59.018 0.166 0.000 1.766 84 C CB -1.234 26.539 27.740 0.055 0.000 1.933 84 C HN 0.461 nan 8.230 nan 0.000 0.519 85 A N -0.403 122.441 122.820 0.041 0.000 2.346 85 A HA 0.343 4.662 4.320 -0.002 0.000 0.252 85 A C 0.771 178.384 177.584 0.049 0.000 1.089 85 A CA -0.156 51.897 52.037 0.027 0.000 0.797 85 A CB -0.064 18.951 19.000 0.026 0.000 1.047 85 A HN 0.478 nan 8.150 nan 0.000 0.494 86 Y N 0.474 120.739 120.300 -0.059 0.000 2.089 86 Y HA 0.035 4.583 4.550 -0.003 0.000 0.282 86 Y C 0.479 176.369 175.900 -0.018 0.000 1.139 86 Y CA 2.157 60.223 58.100 -0.056 0.000 1.123 86 Y CB -0.006 38.422 38.460 -0.053 0.000 0.980 86 Y HN 0.462 nan 8.280 nan 0.000 0.493 87 K N 0.419 120.664 120.400 -0.258 0.000 2.656 87 K HA 0.668 4.987 4.320 -0.002 0.000 0.241 87 K C -1.662 174.873 176.600 -0.108 0.000 0.967 87 K CA 0.183 56.276 56.287 -0.324 0.000 0.946 87 K CB 1.516 33.740 32.500 -0.459 0.000 1.164 87 K HN 0.294 nan 8.250 nan 0.000 0.459 88 A N 3.403 126.179 122.820 -0.073 0.000 2.549 88 A HA 0.707 5.027 4.320 -0.002 0.000 0.297 88 A C -2.777 174.792 177.584 -0.025 0.000 1.061 88 A CA -1.748 50.271 52.037 -0.030 0.000 0.690 88 A CB 1.062 20.058 19.000 -0.007 0.000 1.287 88 A HN 0.424 nan 8.150 nan 0.000 0.402 89 P HA 0.058 nan 4.420 nan 0.000 0.258 89 P C 0.315 177.614 177.300 -0.001 0.000 1.187 89 P CA 0.856 63.949 63.100 -0.011 0.000 0.767 89 P CB 0.591 32.286 31.700 -0.008 0.000 0.770 90 S N 1.727 117.428 115.700 0.002 0.000 2.822 90 S HA -0.005 4.465 4.470 -0.002 0.000 0.251 90 S C 1.254 175.866 174.600 0.019 0.000 0.946 90 S CA -0.472 57.737 58.200 0.016 0.000 1.377 90 S CB -0.548 62.669 63.200 0.030 0.000 1.230 90 S HN 0.253 nan 8.310 nan 0.000 0.671 91 L N 2.645 123.872 121.223 0.006 0.000 2.013 91 L HA -0.136 4.203 4.340 -0.002 0.000 0.212 91 L C 1.452 178.327 176.870 0.008 0.000 1.073 91 L CA 2.451 57.293 54.840 0.004 0.000 0.753 91 L CB -1.094 40.958 42.059 -0.011 0.000 0.890 91 L HN 0.238 nan 8.230 nan 0.000 0.432 92 D N 0.243 120.646 120.400 0.006 0.000 2.104 92 D HA -0.164 4.476 4.640 -0.002 0.000 0.194 92 D C 2.223 178.534 176.300 0.017 0.000 0.994 92 D CA 1.691 55.694 54.000 0.006 0.000 0.830 92 D CB -0.073 40.729 40.800 0.004 0.000 0.959 92 D HN 0.473 nan 8.370 nan 0.000 0.452 93 A N 0.785 123.621 122.820 0.026 0.000 1.902 93 A HA -0.182 4.137 4.320 -0.002 0.000 0.217 93 A C 2.183 179.799 177.584 0.053 0.000 1.181 93 A CA 1.423 53.483 52.037 0.039 0.000 0.623 93 A CB -0.408 18.617 19.000 0.042 0.000 0.818 93 A HN 0.129 nan 8.150 nan 0.000 0.443 94 R N -0.349 120.184 120.500 0.055 0.000 2.073 94 R HA -0.088 4.251 4.340 -0.002 0.000 0.234 94 R C 2.095 178.426 176.300 0.051 0.000 1.134 94 R CA 1.359 57.500 56.100 0.069 0.000 0.952 94 R CB -0.326 30.016 30.300 0.070 0.000 0.850 94 R HN 0.463 nan 8.270 nan 0.000 0.433 95 E N 0.882 121.101 120.200 0.031 0.000 2.118 95 E HA -0.185 4.164 4.350 -0.002 0.000 0.195 95 E C 1.527 178.133 176.600 0.010 0.000 0.992 95 E CA 1.169 57.579 56.400 0.016 0.000 0.804 95 E CB -0.203 29.497 29.700 -0.001 0.000 0.741 95 E HN 0.338 nan 8.360 nan 0.000 0.458 96 D N 0.206 120.615 120.400 0.015 0.000 2.144 96 D HA -0.100 4.539 4.640 -0.002 0.000 0.199 96 D C 2.041 178.343 176.300 0.003 0.000 0.984 96 D CA 0.859 54.865 54.000 0.011 0.000 0.834 96 D CB -0.188 40.624 40.800 0.021 0.000 0.955 96 D HN 0.218 nan 8.370 nan 0.000 0.465 97 M N -0.556 119.054 119.600 0.018 0.000 2.132 97 M HA -0.123 4.356 4.480 -0.002 0.000 0.263 97 M C 2.210 178.442 176.300 -0.113 0.000 1.065 97 M CA 0.999 56.285 55.300 -0.023 0.000 1.122 97 M CB -0.160 32.500 32.600 0.100 0.000 1.365 97 M HN -0.029 nan 8.290 nan 0.000 0.411 98 M N 0.853 120.430 119.600 -0.039 0.000 2.067 98 M HA -0.138 4.341 4.480 -0.002 0.000 0.260 98 M C 1.941 178.222 176.300 -0.032 0.000 1.069 98 M CA 1.853 57.137 55.300 -0.027 0.000 1.117 98 M CB -0.367 32.248 32.600 0.025 0.000 1.334 98 M HN 0.138 nan 8.290 nan 0.000 0.407 99 I N -1.050 119.507 120.570 -0.020 0.000 2.264 99 I HA -0.351 3.818 4.170 -0.002 0.000 0.248 99 I C 2.575 178.669 176.117 -0.038 0.000 1.111 99 I CA 1.460 62.747 61.300 -0.021 0.000 1.382 99 I CB -0.461 37.532 38.000 -0.011 0.000 1.060 99 I HN 0.353 nan 8.210 nan 0.000 0.418 100 R N 0.560 121.026 120.500 -0.056 0.000 2.080 100 R HA -0.117 4.222 4.340 -0.002 0.000 0.222 100 R C 2.122 178.365 176.300 -0.096 0.000 1.107 100 R CA 1.130 57.191 56.100 -0.064 0.000 0.980 100 R CB 0.108 30.373 30.300 -0.058 0.000 0.879 100 R HN 0.100 nan 8.270 nan 0.000 0.439 101 E N -0.076 120.016 120.200 -0.179 0.000 2.122 101 E HA -0.044 4.305 4.350 -0.002 0.000 0.190 101 E C 1.871 178.431 176.600 -0.065 0.000 0.977 101 E CA 0.798 57.075 56.400 -0.205 0.000 0.820 101 E CB 0.046 29.447 29.700 -0.497 0.000 0.770 101 E HN 0.076 nan 8.360 nan 0.000 0.462 102 V N 1.577 121.478 119.914 -0.022 0.000 2.252 102 V HA -0.230 3.889 4.120 -0.002 0.000 0.249 102 V C -0.919 175.284 176.094 0.181 0.000 1.056 102 V CA 2.340 64.695 62.300 0.091 0.000 1.022 102 V CB -1.415 30.471 31.823 0.105 0.000 0.641 102 V HN 0.262 nan 8.190 nan 0.000 0.445 103 P HA -0.110 nan 4.420 nan 0.000 0.217 103 P C 1.776 179.142 177.300 0.110 0.000 1.151 103 P CA 1.125 64.297 63.100 0.121 0.000 0.828 103 P CB -0.132 31.554 31.700 -0.022 0.000 0.788 104 R N 0.176 120.706 120.500 0.050 0.000 2.096 104 R HA -0.105 4.234 4.340 -0.002 0.000 0.229 104 R C 2.003 178.332 176.300 0.049 0.000 1.134 104 R CA 1.702 57.824 56.100 0.035 0.000 0.917 104 R CB -1.321 28.985 30.300 0.010 0.000 0.832 104 R HN 0.040 nan 8.270 nan 0.000 0.430 105 V N 0.217 120.163 119.914 0.053 0.000 2.594 105 V HA -0.173 3.946 4.120 -0.002 0.000 0.253 105 V C 2.398 178.518 176.094 0.042 0.000 1.069 105 V CA 1.881 64.215 62.300 0.056 0.000 1.082 105 V CB -0.930 30.934 31.823 0.069 0.000 0.680 105 V HN 0.605 nan 8.190 nan 0.000 0.469 106 G N -0.394 108.445 108.800 0.065 0.000 2.422 106 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.218 106 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.218 106 G C 1.628 176.525 174.900 -0.005 0.000 1.140 106 G CA 0.915 46.019 45.100 0.007 0.000 0.775 106 G HN 0.516 nan 8.290 nan 0.000 0.545 107 K N 0.621 121.045 120.400 0.040 0.000 2.062 107 K HA -0.045 4.274 4.320 -0.002 0.000 0.205 107 K C 2.307 178.908 176.600 0.001 0.000 1.051 107 K CA 1.247 57.547 56.287 0.021 0.000 0.941 107 K CB -0.166 32.352 32.500 0.029 0.000 0.719 107 K HN 0.382 nan 8.250 nan 0.000 0.440 108 E N 0.234 120.438 120.200 0.008 0.000 2.118 108 E HA -0.204 4.145 4.350 -0.002 0.000 0.195 108 E C 1.965 178.553 176.600 -0.020 0.000 0.992 108 E CA 1.199 57.601 56.400 0.004 0.000 0.804 108 E CB -0.130 29.582 29.700 0.020 0.000 0.741 108 E HN 0.437 nan 8.360 nan 0.000 0.458 109 A N 1.504 124.299 122.820 -0.040 0.000 1.897 109 A HA 0.007 4.326 4.320 -0.002 0.000 0.215 109 A C 2.411 179.940 177.584 -0.092 0.000 1.181 109 A CA 1.381 53.368 52.037 -0.084 0.000 0.620 109 A CB -0.547 18.385 19.000 -0.112 0.000 0.821 109 A HN 0.276 nan 8.150 nan 0.000 0.443 110 A N -0.873 121.897 122.820 -0.083 0.000 1.902 110 A HA -0.114 4.205 4.320 -0.002 0.000 0.217 110 A C 2.296 179.860 177.584 -0.032 0.000 1.181 110 A CA 2.358 54.349 52.037 -0.075 0.000 0.623 110 A CB -1.348 17.615 19.000 -0.061 0.000 0.818 110 A HN 0.408 nan 8.150 nan 0.000 0.443 111 T N 0.020 114.564 114.554 -0.017 0.000 2.720 111 T HA -0.153 4.196 4.350 -0.002 0.000 0.268 111 T C 1.903 176.605 174.700 0.003 0.000 1.037 111 T CA 1.843 63.945 62.100 0.003 0.000 1.144 111 T CB -0.219 68.651 68.868 0.003 0.000 0.864 111 T HN 0.580 nan 8.240 nan 0.000 0.444 112 K N 0.987 121.377 120.400 -0.017 0.000 2.057 112 K HA 0.073 4.392 4.320 -0.002 0.000 0.206 112 K C 2.670 179.263 176.600 -0.011 0.000 1.050 112 K CA 1.126 57.401 56.287 -0.019 0.000 0.935 112 K CB -0.233 32.240 32.500 -0.044 0.000 0.715 112 K HN 0.270 nan 8.250 nan 0.000 0.439 113 A N 1.714 124.516 122.820 -0.029 0.000 1.898 113 A HA -0.138 4.181 4.320 -0.002 0.000 0.216 113 A C 2.074 179.702 177.584 0.074 0.000 1.181 113 A CA 1.154 53.178 52.037 -0.021 0.000 0.620 113 A CB -0.417 18.528 19.000 -0.092 0.000 0.819 113 A HN 0.082 nan 8.150 nan 0.000 0.442 114 I N 0.201 120.828 120.570 0.096 0.000 2.208 114 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 114 I C 2.341 178.563 176.117 0.174 0.000 1.097 114 I CA 1.973 63.405 61.300 0.221 0.000 1.363 114 I CB -1.234 36.864 38.000 0.162 0.000 1.051 114 I HN 0.454 nan 8.210 nan 0.000 0.413 115 K N 1.036 121.487 120.400 0.085 0.000 2.026 115 K HA -0.240 4.079 4.320 -0.002 0.000 0.208 115 K C 2.164 178.795 176.600 0.053 0.000 1.048 115 K CA 1.761 58.076 56.287 0.045 0.000 0.929 115 K CB -0.099 32.414 32.500 0.021 0.000 0.713 115 K HN 0.303 nan 8.250 nan 0.000 0.439 116 E N -0.341 119.900 120.200 0.069 0.000 2.038 116 E HA -0.247 4.102 4.350 -0.002 0.000 0.195 116 E C 1.820 178.498 176.600 0.131 0.000 1.000 116 E CA 1.515 57.957 56.400 0.070 0.000 0.803 116 E CB -0.347 29.385 29.700 0.053 0.000 0.750 116 E HN 0.500 nan 8.360 nan 0.000 0.448 117 W N 0.860 122.136 121.300 -0.040 0.000 2.321 117 W HA -0.168 4.491 4.660 -0.001 0.000 0.306 117 W C 1.554 178.055 176.519 -0.031 0.000 1.217 117 W CA 2.831 60.154 57.345 -0.036 0.000 1.257 117 W CB -0.660 28.777 29.460 -0.037 0.000 1.145 117 W HN 0.405 nan 8.180 nan 0.000 0.509 118 G N -0.506 108.253 108.800 -0.068 0.000 2.184 118 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.264 118 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.264 118 G C 0.501 175.132 174.900 -0.449 0.000 0.975 118 G CA 0.501 45.469 45.100 -0.221 0.000 0.642 118 G HN 0.408 nan 8.290 nan 0.000 0.536 119 Q N 0.277 119.521 119.800 -0.928 0.000 2.212 119 Q HA 0.497 4.836 4.340 -0.002 0.000 0.238 119 Q C -2.303 173.327 176.000 -0.618 0.000 0.955 119 Q CA -1.648 53.520 55.803 -1.058 0.000 0.906 119 Q CB 0.848 28.332 28.738 -2.089 0.000 1.215 119 Q HN 0.202 nan 8.270 nan 0.000 0.478 120 P HA 0.108 nan 4.420 nan 0.000 0.271 120 P C 0.966 178.254 177.300 -0.021 0.000 1.218 120 P CA -0.219 62.792 63.100 -0.149 0.000 0.780 120 P CB 0.595 32.230 31.700 -0.108 0.000 0.901 121 M N 1.622 121.246 119.600 0.041 0.000 2.110 121 M HA -0.206 4.274 4.480 -0.002 0.000 0.257 121 M C 1.969 178.335 176.300 0.110 0.000 1.071 121 M CA 2.682 58.044 55.300 0.102 0.000 1.096 121 M CB -1.800 30.832 32.600 0.054 0.000 1.300 121 M HN 0.508 nan 8.290 nan 0.000 0.411 122 S N -0.313 115.423 115.700 0.059 0.000 2.461 122 S HA -0.158 4.311 4.470 -0.002 0.000 0.246 122 S C 1.592 176.243 174.600 0.084 0.000 1.007 122 S CA 1.047 59.279 58.200 0.053 0.000 0.976 122 S CB -0.402 62.812 63.200 0.023 0.000 0.763 122 S HN 0.335 nan 8.310 nan 0.000 0.508 123 K N 0.661 121.139 120.400 0.131 0.000 2.418 123 K HA 0.263 4.582 4.320 -0.002 0.000 0.195 123 K C 0.406 177.174 176.600 0.279 0.000 1.035 123 K CA -0.030 56.377 56.287 0.200 0.000 1.003 123 K CB -0.243 32.378 32.500 0.202 0.000 0.793 123 K HN 0.440 nan 8.250 nan 0.000 0.494 124 I N 2.868 123.588 120.570 0.250 0.000 2.505 124 I HA -0.055 4.114 4.170 -0.002 0.000 0.287 124 I C 1.579 177.761 176.117 0.108 0.000 1.104 124 I CA 0.618 62.008 61.300 0.149 0.000 1.387 124 I CB 0.537 38.593 38.000 0.093 0.000 1.404 124 I HN 0.115 nan 8.210 nan 0.000 0.528 125 T N 2.488 117.123 114.554 0.136 0.000 3.037 125 T HA 0.121 4.471 4.350 -0.002 0.000 0.252 125 T C 0.497 175.181 174.700 -0.026 0.000 1.073 125 T CA 0.341 62.498 62.100 0.095 0.000 1.091 125 T CB 0.069 69.055 68.868 0.198 0.000 0.935 125 T HN 0.543 nan 8.240 nan 0.000 0.488 126 H N -0.192 118.906 119.070 0.046 0.000 2.768 126 H HA 0.723 5.278 4.556 -0.002 0.000 0.371 126 H C -1.283 174.086 175.328 0.069 0.000 1.151 126 H CA -1.070 55.041 56.048 0.106 0.000 1.165 126 H CB 1.936 31.747 29.762 0.082 0.000 1.722 126 H HN 0.100 nan 8.280 nan 0.000 0.543 127 L N 3.890 125.269 121.223 0.259 0.000 2.404 127 L HA 0.509 4.848 4.340 -0.002 0.000 0.272 127 L C -1.328 175.683 176.870 0.235 0.000 0.980 127 L CA -0.584 54.352 54.840 0.161 0.000 0.836 127 L CB 0.696 42.822 42.059 0.111 0.000 1.238 127 L HN 0.651 nan 8.230 nan 0.000 0.408 128 I N 5.117 125.748 120.570 0.102 0.000 2.354 128 I HA 0.280 4.449 4.170 -0.002 0.000 0.286 128 I C -0.951 175.169 176.117 0.006 0.000 1.007 128 I CA -0.322 61.025 61.300 0.079 0.000 1.167 128 I CB 1.577 39.541 38.000 -0.061 0.000 1.320 128 I HN 0.465 nan 8.210 nan 0.000 0.458 129 F N 7.048 126.958 119.950 -0.068 0.000 2.402 129 F HA 0.478 5.004 4.527 -0.001 0.000 0.355 129 F C -0.199 175.496 175.800 -0.175 0.000 1.123 129 F CA -0.542 57.382 58.000 -0.127 0.000 1.021 129 F CB 1.073 39.988 39.000 -0.142 0.000 1.160 129 F HN 0.456 nan 8.300 nan 0.000 0.451 130 C N 5.852 125.134 119.300 -0.030 0.000 2.319 130 C HA 0.823 5.282 4.460 -0.002 0.000 0.323 130 C C -0.486 174.537 174.990 0.056 0.000 1.277 130 C CA 0.026 59.039 59.018 -0.009 0.000 1.517 130 C CB 0.347 28.038 27.740 -0.082 0.000 2.206 130 C HN 0.942 nan 8.230 nan 0.000 0.486 131 T N 3.298 117.895 114.554 0.072 0.000 2.932 131 T HA 0.317 4.667 4.350 -0.002 0.000 0.318 131 T C 0.913 175.658 174.700 0.075 0.000 1.265 131 T CA -0.148 62.019 62.100 0.112 0.000 1.036 131 T CB 1.706 70.716 68.868 0.237 0.000 1.209 131 T HN 0.655 nan 8.240 nan 0.000 0.484 132 T N 1.915 116.512 114.554 0.072 0.000 2.833 132 T HA 0.134 4.483 4.350 -0.002 0.000 0.269 132 T C 0.787 175.621 174.700 0.223 0.000 1.054 132 T CA 1.363 63.518 62.100 0.091 0.000 1.135 132 T CB -0.103 68.776 68.868 0.018 0.000 0.869 132 T HN 0.531 nan 8.240 nan 0.000 0.466 133 S N -2.451 113.370 115.700 0.201 0.000 2.724 133 S HA 0.523 4.992 4.470 -0.002 0.000 0.278 133 S C -0.981 173.722 174.600 0.173 0.000 1.190 133 S CA 0.144 58.480 58.200 0.226 0.000 0.860 133 S CB 1.307 64.622 63.200 0.191 0.000 1.206 133 S HN 0.746 nan 8.310 nan 0.000 0.507 134 G N 0.806 109.654 108.800 0.080 0.000 2.953 134 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.203 134 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.203 134 G C -0.694 174.182 174.900 -0.040 0.000 1.094 134 G CA -0.257 44.872 45.100 0.047 0.000 1.016 134 G HN 1.036 nan 8.290 nan 0.000 0.535 135 V N 0.369 120.169 119.914 -0.191 0.000 2.439 135 V HA 0.692 4.811 4.120 -0.002 0.000 0.271 135 V C 0.833 176.824 176.094 -0.172 0.000 1.040 135 V CA 0.777 62.857 62.300 -0.367 0.000 1.002 135 V CB 0.647 32.279 31.823 -0.317 0.000 1.000 135 V HN 1.678 nan 8.190 nan 0.000 0.477 136 A N 5.852 128.598 122.820 -0.123 0.000 2.594 136 A HA 0.931 5.250 4.320 -0.002 0.000 0.291 136 A C -1.341 176.222 177.584 -0.035 0.000 1.105 136 A CA -0.650 51.354 52.037 -0.056 0.000 0.694 136 A CB 1.767 20.754 19.000 -0.022 0.000 1.291 136 A HN 0.661 nan 8.150 nan 0.000 0.410 137 L N 2.611 123.803 121.223 -0.050 0.000 2.446 137 L HA 0.427 4.766 4.340 -0.002 0.000 0.268 137 L C -1.925 174.878 176.870 -0.112 0.000 0.975 137 L CA -1.401 53.402 54.840 -0.062 0.000 0.848 137 L CB 1.748 43.774 42.059 -0.055 0.000 1.225 137 L HN 0.753 nan 8.230 nan 0.000 0.410 138 P HA 0.209 nan 4.420 nan 0.000 0.271 138 P C 0.097 177.374 177.300 -0.039 0.000 1.233 138 P CA -0.227 62.775 63.100 -0.163 0.000 0.789 138 P CB 0.941 32.388 31.700 -0.420 0.000 0.951 139 G N -0.527 108.295 108.800 0.036 0.000 2.543 139 G HA2 0.252 4.211 3.960 -0.002 0.000 0.290 139 G HA3 0.252 4.211 3.960 -0.002 0.000 0.290 139 G C 1.038 175.949 174.900 0.019 0.000 1.310 139 G CA -0.612 44.545 45.100 0.095 0.000 1.025 139 G HN 0.276 nan 8.290 nan 0.000 0.502 140 V N 1.246 121.102 119.914 -0.096 0.000 2.568 140 V HA -0.184 3.936 4.120 -0.002 0.000 0.253 140 V C 2.723 178.502 176.094 -0.526 0.000 1.072 140 V CA 2.437 64.522 62.300 -0.358 0.000 1.084 140 V CB -0.623 30.838 31.823 -0.603 0.000 0.676 140 V HN 0.890 nan 8.190 nan 0.000 0.469 141 D N -0.406 119.723 120.400 -0.452 0.000 2.117 141 D HA -0.306 4.333 4.640 -0.002 0.000 0.197 141 D C 2.104 178.364 176.300 -0.065 0.000 0.987 141 D CA 1.823 55.688 54.000 -0.226 0.000 0.829 141 D CB -0.624 40.126 40.800 -0.084 0.000 0.961 141 D HN 0.534 nan 8.370 nan 0.000 0.460 142 Y N 1.928 122.154 120.300 -0.123 0.000 2.097 142 Y HA -0.248 4.301 4.550 -0.002 0.000 0.282 142 Y C 2.445 178.309 175.900 -0.061 0.000 1.152 142 Y CA 2.487 60.544 58.100 -0.072 0.000 1.136 142 Y CB -0.434 37.989 38.460 -0.062 0.000 0.975 142 Y HN -0.054 nan 8.280 nan 0.000 0.498 143 E N 0.414 120.520 120.200 -0.156 0.000 2.118 143 E HA -0.199 4.150 4.350 -0.002 0.000 0.195 143 E C 2.194 178.679 176.600 -0.191 0.000 0.992 143 E CA 1.431 57.703 56.400 -0.213 0.000 0.804 143 E CB -0.736 28.925 29.700 -0.065 0.000 0.741 143 E HN 0.525 nan 8.360 nan 0.000 0.458 144 L N 0.505 121.659 121.223 -0.116 0.000 2.046 144 L HA -0.144 4.195 4.340 -0.002 0.000 0.208 144 L C 2.261 179.098 176.870 -0.055 0.000 1.077 144 L CA 1.672 56.511 54.840 -0.002 0.000 0.747 144 L CB -0.788 41.382 42.059 0.184 0.000 0.896 144 L HN 0.308 nan 8.230 nan 0.000 0.432 145 I N -0.979 119.523 120.570 -0.113 0.000 2.163 145 I HA -0.322 3.847 4.170 -0.002 0.000 0.243 145 I C 2.515 178.531 176.117 -0.167 0.000 1.085 145 I CA 1.222 62.447 61.300 -0.124 0.000 1.347 145 I CB -0.337 37.577 38.000 -0.143 0.000 1.044 145 I HN 0.071 nan 8.210 nan 0.000 0.408 146 V N 1.053 120.790 119.914 -0.295 0.000 2.261 146 V HA -0.283 3.836 4.120 -0.002 0.000 0.246 146 V C 2.381 178.396 176.094 -0.132 0.000 1.047 146 V CA 1.787 63.937 62.300 -0.251 0.000 1.015 146 V CB -0.544 31.061 31.823 -0.364 0.000 0.642 146 V HN 0.361 nan 8.190 nan 0.000 0.446 147 L N -1.016 120.141 121.223 -0.111 0.000 2.079 147 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 147 L C 2.358 179.208 176.870 -0.034 0.000 1.081 147 L CA 1.250 56.057 54.840 -0.055 0.000 0.752 147 L CB -0.445 41.594 42.059 -0.033 0.000 0.896 147 L HN 0.331 nan 8.230 nan 0.000 0.433 148 L N -0.591 120.611 121.223 -0.034 0.000 2.354 148 L HA 0.201 4.540 4.340 -0.002 0.000 0.212 148 L C 1.360 178.221 176.870 -0.014 0.000 1.091 148 L CA 1.332 56.164 54.840 -0.014 0.000 0.828 148 L CB -0.130 41.928 42.059 -0.002 0.000 0.973 148 L HN 0.326 nan 8.230 nan 0.000 0.461 149 G N -0.335 108.446 108.800 -0.031 0.000 2.142 149 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.225 149 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.225 149 G C 0.266 175.159 174.900 -0.012 0.000 1.015 149 G CA 0.224 45.309 45.100 -0.024 0.000 0.716 149 G HN 0.247 nan 8.290 nan 0.000 0.508 150 L N 0.284 121.498 121.223 -0.015 0.000 2.476 150 L HA 0.243 4.582 4.340 -0.002 0.000 0.264 150 L C 1.107 177.975 176.870 -0.004 0.000 1.224 150 L CA -0.313 54.527 54.840 0.001 0.000 0.821 150 L CB 0.343 42.403 42.059 0.002 0.000 1.101 150 L HN 0.285 nan 8.230 nan 0.000 0.488 151 D N 2.646 123.051 120.400 0.007 0.000 2.424 151 D HA 0.017 4.656 4.640 -0.002 0.000 0.244 151 D C -1.572 174.725 176.300 -0.005 0.000 1.134 151 D CA -1.181 52.821 54.000 0.003 0.000 0.881 151 D CB 1.536 42.341 40.800 0.009 0.000 1.191 151 D HN 0.303 nan 8.370 nan 0.000 0.445 152 P HA -0.099 nan 4.420 nan 0.000 0.231 152 P C 0.769 178.065 177.300 -0.006 0.000 1.158 152 P CA 0.608 63.708 63.100 0.000 0.000 0.763 152 P CB 0.116 31.820 31.700 0.007 0.000 0.805 153 S N -1.843 113.849 115.700 -0.014 0.000 2.572 153 S HA 0.138 4.607 4.470 -0.002 0.000 0.228 153 S C 0.603 175.172 174.600 -0.052 0.000 0.963 153 S CA -0.510 57.673 58.200 -0.029 0.000 0.939 153 S CB -0.798 62.388 63.200 -0.023 0.000 0.804 153 S HN -0.168 nan 8.310 nan 0.000 0.480 154 V N 2.919 122.806 119.914 -0.044 0.000 2.599 154 V HA 0.092 4.212 4.120 -0.002 0.000 0.300 154 V C 0.459 176.495 176.094 -0.097 0.000 1.034 154 V CA 0.108 62.371 62.300 -0.062 0.000 1.115 154 V CB 0.151 31.963 31.823 -0.018 0.000 0.934 154 V HN 0.438 nan 8.190 nan 0.000 0.485 155 K N 6.192 126.486 120.400 -0.175 0.000 2.312 155 K HA 0.359 4.679 4.320 -0.002 0.000 0.287 155 K C -0.021 176.501 176.600 -0.129 0.000 1.062 155 K CA -0.224 55.946 56.287 -0.196 0.000 0.934 155 K CB 0.650 33.001 32.500 -0.248 0.000 1.027 155 K HN 0.603 nan 8.250 nan 0.000 0.478 156 R N 2.506 122.831 120.500 -0.291 0.000 2.540 156 R HA 0.350 4.689 4.340 -0.002 0.000 0.287 156 R C -0.806 175.137 176.300 -0.596 0.000 0.980 156 R CA -0.789 55.172 56.100 -0.231 0.000 0.966 156 R CB 0.773 31.007 30.300 -0.110 0.000 1.106 156 R HN 0.476 nan 8.270 nan 0.000 0.480 157 Y N 1.232 121.540 120.300 0.014 0.000 2.475 157 Y HA 0.235 4.784 4.550 -0.002 0.000 0.343 157 Y C -0.415 175.471 175.900 -0.024 0.000 1.068 157 Y CA -0.831 57.271 58.100 0.004 0.000 1.307 157 Y CB 1.422 39.891 38.460 0.014 0.000 1.097 157 Y HN 0.442 nan 8.280 nan 0.000 0.530 158 M N 4.924 124.525 119.600 0.002 0.000 2.135 158 M HA 0.407 4.886 4.480 -0.002 0.000 0.345 158 M C -1.240 174.963 176.300 -0.162 0.000 1.340 158 M CA -0.209 55.011 55.300 -0.134 0.000 1.162 158 M CB 0.236 32.703 32.600 -0.220 0.000 1.570 158 M HN 0.334 nan 8.290 nan 0.000 0.454 159 M N 6.304 125.808 119.600 -0.160 0.000 2.152 159 M HA 0.277 4.756 4.480 -0.002 0.000 0.354 159 M C -1.338 174.843 176.300 -0.198 0.000 1.173 159 M CA -0.328 54.907 55.300 -0.108 0.000 1.110 159 M CB -0.888 31.691 32.600 -0.035 0.000 1.366 159 M HN 0.440 nan 8.290 nan 0.000 0.415 160 Y N 2.007 122.223 120.300 -0.140 0.000 2.335 160 Y HA 0.286 4.836 4.550 -0.001 0.000 0.323 160 Y C 1.188 176.884 175.900 -0.340 0.000 1.224 160 Y CA 0.108 57.980 58.100 -0.380 0.000 1.241 160 Y CB 0.586 38.658 38.460 -0.646 0.000 1.235 160 Y HN 0.660 nan 8.280 nan 0.000 0.492 161 H N 1.410 120.586 119.070 0.176 0.000 2.594 161 H HA -0.225 4.330 4.556 -0.001 0.000 0.316 161 H C 0.967 176.276 175.328 -0.030 0.000 1.107 161 H CA 0.766 56.841 56.048 0.044 0.000 1.133 161 H CB -1.029 28.757 29.762 0.040 0.000 1.459 161 H HN 0.720 nan 8.280 nan 0.000 0.411 162 Q N 0.379 120.158 119.800 -0.036 0.000 2.020 162 Q HA 0.111 4.450 4.340 -0.002 0.000 0.202 162 Q C 1.667 177.385 176.000 -0.471 0.000 0.982 162 Q CA 1.683 57.365 55.803 -0.202 0.000 0.838 162 Q CB 0.204 28.785 28.738 -0.262 0.000 0.899 162 Q HN 0.806 nan 8.270 nan 0.000 0.423 163 G N -1.643 106.881 108.800 -0.459 0.000 2.355 163 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.619 163 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.619 163 G C 0.158 174.744 174.900 -0.524 0.000 1.337 163 G CA -0.486 44.320 45.100 -0.491 0.000 0.993 163 G HN 0.184 nan 8.290 nan 0.000 0.599 164 C N 0.448 119.567 119.300 -0.301 0.000 2.443 164 C HA 0.099 4.559 4.460 -0.002 0.000 0.290 164 C C 2.304 177.019 174.990 -0.457 0.000 1.476 164 C CA 1.627 60.466 59.018 -0.299 0.000 1.772 164 C CB -2.181 25.543 27.740 -0.026 0.000 1.714 164 C HN 0.618 nan 8.230 nan 0.000 0.562 165 F N 0.126 119.959 119.950 -0.194 0.000 2.765 165 F HA 0.472 4.998 4.527 -0.001 0.000 0.302 165 F C 1.863 177.581 175.800 -0.138 0.000 1.111 165 F CA 0.170 58.058 58.000 -0.186 0.000 1.359 165 F CB -1.093 37.860 39.000 -0.078 0.000 1.097 165 F HN -0.015 nan 8.300 nan 0.000 0.577 166 A N 1.562 124.121 122.820 -0.435 0.000 2.084 166 A HA -0.014 4.305 4.320 -0.002 0.000 0.221 166 A C 2.469 180.045 177.584 -0.014 0.000 1.161 166 A CA 1.576 53.487 52.037 -0.209 0.000 0.653 166 A CB -1.667 17.173 19.000 -0.267 0.000 0.802 166 A HN 0.542 nan 8.150 nan 0.000 0.457 167 G N -0.510 108.274 108.800 -0.028 0.000 2.442 167 G HA2 -0.016 3.943 3.960 -0.002 0.000 0.219 167 G HA3 -0.016 3.943 3.960 -0.002 0.000 0.219 167 G C 1.448 176.365 174.900 0.029 0.000 1.141 167 G CA 1.219 46.346 45.100 0.045 0.000 0.763 167 G HN 0.691 nan 8.290 nan 0.000 0.554 168 G N -0.149 108.642 108.800 -0.015 0.000 2.430 168 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.216 168 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.216 168 G C 1.809 176.732 174.900 0.039 0.000 1.146 168 G CA 1.535 46.623 45.100 -0.020 0.000 0.793 168 G HN 0.361 nan 8.290 nan 0.000 0.537 169 T N 1.518 116.135 114.554 0.104 0.000 2.652 169 T HA -0.191 4.158 4.350 -0.002 0.000 0.267 169 T C 2.723 177.448 174.700 0.041 0.000 1.039 169 T CA 2.165 64.327 62.100 0.103 0.000 1.153 169 T CB -0.582 68.380 68.868 0.156 0.000 0.863 169 T HN 0.308 nan 8.240 nan 0.000 0.428 170 V N 0.368 120.307 119.914 0.042 0.000 2.490 170 V HA -0.060 4.059 4.120 -0.002 0.000 0.250 170 V C 2.303 178.385 176.094 -0.019 0.000 1.061 170 V CA 1.454 63.750 62.300 -0.006 0.000 1.064 170 V CB -1.198 30.610 31.823 -0.026 0.000 0.670 170 V HN 0.413 nan 8.190 nan 0.000 0.461 171 L N -0.082 121.166 121.223 0.040 0.000 2.109 171 L HA -0.029 4.310 4.340 -0.002 0.000 0.207 171 L C 2.976 179.821 176.870 -0.042 0.000 1.086 171 L CA 1.985 56.832 54.840 0.012 0.000 0.760 171 L CB -0.548 41.534 42.059 0.038 0.000 0.910 171 L HN 0.306 nan 8.230 nan 0.000 0.437 172 R N 0.353 120.831 120.500 -0.038 0.000 2.096 172 R HA -0.208 4.131 4.340 -0.002 0.000 0.235 172 R C 2.270 178.527 176.300 -0.071 0.000 1.127 172 R CA 1.449 57.518 56.100 -0.052 0.000 0.968 172 R CB -0.187 30.092 30.300 -0.035 0.000 0.861 172 R HN 0.207 nan 8.270 nan 0.000 0.440 173 L N 0.463 121.637 121.223 -0.082 0.000 2.044 173 L HA 0.126 4.465 4.340 -0.002 0.000 0.205 173 L C 2.241 178.990 176.870 -0.202 0.000 1.075 173 L CA 2.047 56.805 54.840 -0.136 0.000 0.747 173 L CB -0.786 41.185 42.059 -0.145 0.000 0.903 173 L HN 0.215 nan 8.230 nan 0.000 0.435 174 A N -0.274 122.433 122.820 -0.188 0.000 1.978 174 A HA -0.278 4.041 4.320 -0.002 0.000 0.220 174 A C 2.437 179.910 177.584 -0.186 0.000 1.170 174 A CA 1.991 53.898 52.037 -0.215 0.000 0.636 174 A CB -0.688 18.207 19.000 -0.175 0.000 0.810 174 A HN 0.553 nan 8.150 nan 0.000 0.448 175 K N -0.395 119.926 120.400 -0.133 0.000 2.020 175 K HA -0.246 4.073 4.320 -0.002 0.000 0.212 175 K C 1.362 177.892 176.600 -0.117 0.000 1.050 175 K CA 1.989 58.212 56.287 -0.107 0.000 0.929 175 K CB -0.271 32.181 32.500 -0.080 0.000 0.714 175 K HN 0.384 nan 8.250 nan 0.000 0.443 176 D N 0.783 121.110 120.400 -0.122 0.000 2.117 176 D HA -0.133 4.506 4.640 -0.002 0.000 0.198 176 D C 2.042 178.252 176.300 -0.149 0.000 0.982 176 D CA 1.014 54.947 54.000 -0.111 0.000 0.828 176 D CB -0.202 40.544 40.800 -0.090 0.000 0.967 176 D HN 0.243 nan 8.370 nan 0.000 0.464 177 L N 0.566 121.646 121.223 -0.239 0.000 2.012 177 L HA -0.165 4.174 4.340 -0.002 0.000 0.210 177 L C 2.517 179.171 176.870 -0.360 0.000 1.073 177 L CA 1.365 55.984 54.840 -0.369 0.000 0.748 177 L CB -0.531 41.168 42.059 -0.600 0.000 0.891 177 L HN -0.008 nan 8.230 nan 0.000 0.431 178 A N -0.129 122.523 122.820 -0.281 0.000 1.872 178 A HA -0.182 4.137 4.320 -0.002 0.000 0.214 178 A C 2.177 179.692 177.584 -0.115 0.000 1.187 178 A CA 1.423 53.342 52.037 -0.197 0.000 0.614 178 A CB -0.434 18.471 19.000 -0.160 0.000 0.826 178 A HN 0.400 nan 8.150 nan 0.000 0.442 179 E N -0.610 119.532 120.200 -0.097 0.000 2.150 179 E HA -0.175 4.174 4.350 -0.002 0.000 0.193 179 E C 1.564 178.137 176.600 -0.044 0.000 0.985 179 E CA 1.121 57.486 56.400 -0.059 0.000 0.814 179 E CB -0.115 29.555 29.700 -0.052 0.000 0.752 179 E HN 0.597 nan 8.360 nan 0.000 0.466 180 N N 0.312 118.982 118.700 -0.051 0.000 2.467 180 N HA -0.015 4.724 4.740 -0.002 0.000 0.184 180 N C -1.004 174.503 175.510 -0.006 0.000 1.106 180 N CA 0.277 53.312 53.050 -0.025 0.000 0.892 180 N CB 0.327 38.802 38.487 -0.020 0.000 0.969 180 N HN 0.018 nan 8.380 nan 0.000 0.454 181 N N -0.180 118.512 118.700 -0.013 0.000 2.461 181 N HA 0.123 4.862 4.740 -0.002 0.000 0.284 181 N C -1.399 174.125 175.510 0.023 0.000 1.049 181 N CA -0.687 52.377 53.050 0.023 0.000 0.889 181 N CB 1.977 40.506 38.487 0.070 0.000 1.365 181 N HN -0.004 nan 8.380 nan 0.000 0.499 182 K N 1.686 122.104 120.400 0.029 0.000 2.447 182 K HA -0.047 4.272 4.320 -0.002 0.000 0.281 182 K C -0.406 176.221 176.600 0.045 0.000 1.031 182 K CA 0.463 56.767 56.287 0.029 0.000 1.019 182 K CB 0.245 32.761 32.500 0.027 0.000 0.918 182 K HN 0.606 nan 8.250 nan 0.000 0.476 183 D N 0.425 120.852 120.400 0.046 0.000 2.911 183 D HA -0.191 4.448 4.640 -0.002 0.000 0.199 183 D C -0.475 175.877 176.300 0.087 0.000 1.041 183 D CA 1.367 55.407 54.000 0.067 0.000 1.013 183 D CB -1.374 39.465 40.800 0.066 0.000 1.093 183 D HN 0.677 nan 8.370 nan 0.000 0.431 184 A N 0.697 123.559 122.820 0.070 0.000 2.488 184 A HA 0.394 4.713 4.320 -0.002 0.000 0.249 184 A C 0.542 178.146 177.584 0.033 0.000 1.083 184 A CA 0.495 52.584 52.037 0.086 0.000 0.768 184 A CB 0.531 19.526 19.000 -0.008 0.000 1.017 184 A HN 0.087 nan 8.150 nan 0.000 0.496 185 R N 2.376 122.920 120.500 0.073 0.000 2.435 185 R HA 0.403 4.742 4.340 -0.002 0.000 0.308 185 R C -1.368 174.886 176.300 -0.076 0.000 0.975 185 R CA -0.494 55.584 56.100 -0.036 0.000 0.867 185 R CB 1.466 31.786 30.300 0.034 0.000 1.171 185 R HN 0.482 nan 8.270 nan 0.000 0.470 186 V N 4.589 124.399 119.914 -0.174 0.000 2.439 186 V HA 0.324 4.443 4.120 -0.002 0.000 0.282 186 V C 0.005 175.964 176.094 -0.226 0.000 1.039 186 V CA -0.868 61.338 62.300 -0.155 0.000 0.913 186 V CB 1.600 33.295 31.823 -0.213 0.000 0.983 186 V HN 0.456 nan 8.190 nan 0.000 0.460 187 L N 7.152 128.277 121.223 -0.163 0.000 2.280 187 L HA 0.604 4.943 4.340 -0.002 0.000 0.287 187 L C -0.474 176.277 176.870 -0.199 0.000 1.023 187 L CA 0.269 54.984 54.840 -0.207 0.000 0.819 187 L CB 0.771 42.740 42.059 -0.150 0.000 1.212 187 L HN 0.521 nan 8.230 nan 0.000 0.420 188 I N 5.742 126.144 120.570 -0.280 0.000 2.359 188 I HA 0.420 4.589 4.170 -0.002 0.000 0.294 188 I C -0.717 175.152 176.117 -0.412 0.000 0.987 188 I CA -0.776 60.326 61.300 -0.330 0.000 1.225 188 I CB 1.715 39.470 38.000 -0.409 0.000 1.366 188 I HN 0.276 nan 8.210 nan 0.000 0.466 189 V N 6.001 125.630 119.914 -0.474 0.000 2.380 189 V HA 0.234 4.353 4.120 -0.002 0.000 0.286 189 V C -0.582 175.061 176.094 -0.753 0.000 1.015 189 V CA -0.493 61.420 62.300 -0.643 0.000 0.834 189 V CB 1.438 32.764 31.823 -0.829 0.000 1.009 189 V HN 0.807 nan 8.190 nan 0.000 0.428 190 C N 3.694 122.700 119.300 -0.490 0.000 2.239 190 C HA 0.660 5.119 4.460 -0.002 0.000 0.325 190 C C 0.757 175.626 174.990 -0.201 0.000 1.231 190 C CA -0.312 58.527 59.018 -0.297 0.000 1.652 190 C CB 0.357 28.027 27.740 -0.116 0.000 2.284 190 C HN 0.810 nan 8.230 nan 0.000 0.499 191 S N 3.221 118.828 115.700 -0.155 0.000 2.659 191 S HA 0.490 4.959 4.470 -0.002 0.000 0.312 191 S C -0.764 173.880 174.600 0.073 0.000 1.114 191 S CA -0.342 57.855 58.200 -0.005 0.000 1.063 191 S CB 0.327 63.567 63.200 0.068 0.000 0.996 191 S HN 0.751 nan 8.310 nan 0.000 0.478 192 E N 3.120 123.357 120.200 0.061 0.000 2.227 192 E HA 0.397 4.746 4.350 -0.002 0.000 0.268 192 E C -0.912 175.734 176.600 0.077 0.000 0.907 192 E CA -0.710 55.726 56.400 0.060 0.000 0.786 192 E CB 1.974 31.696 29.700 0.037 0.000 1.191 192 E HN 0.710 nan 8.360 nan 0.000 0.411 193 N N -0.454 118.293 118.700 0.079 0.000 2.369 193 N HA 0.070 4.809 4.740 -0.002 0.000 0.287 193 N C 0.189 175.770 175.510 0.118 0.000 1.067 193 N CA -0.182 52.931 53.050 0.106 0.000 0.888 193 N CB 1.202 39.735 38.487 0.076 0.000 1.616 193 N HN 0.344 nan 8.380 nan 0.000 0.482 194 T N -0.538 114.119 114.554 0.172 0.000 3.163 194 T HA -0.005 4.344 4.350 -0.002 0.000 0.260 194 T C 1.379 176.221 174.700 0.236 0.000 1.156 194 T CA 0.571 62.795 62.100 0.206 0.000 1.072 194 T CB -0.218 68.828 68.868 0.295 0.000 0.937 194 T HN 0.331 nan 8.240 nan 0.000 0.528 195 S N 1.561 117.390 115.700 0.214 0.000 2.387 195 S HA -0.130 4.339 4.470 -0.002 0.000 0.230 195 S C 2.182 176.891 174.600 0.181 0.000 1.035 195 S CA 1.569 59.897 58.200 0.214 0.000 1.014 195 S CB -0.584 62.732 63.200 0.193 0.000 0.836 195 S HN 0.747 nan 8.310 nan 0.000 0.466 196 V N 0.329 120.322 119.914 0.133 0.000 2.871 196 V HA 0.006 4.125 4.120 -0.002 0.000 0.256 196 V C 2.140 178.294 176.094 0.100 0.000 1.082 196 V CA 1.542 63.900 62.300 0.097 0.000 1.105 196 V CB -1.527 30.331 31.823 0.058 0.000 0.713 196 V HN 0.645 nan 8.190 nan 0.000 0.473 197 T N -3.555 111.074 114.554 0.126 0.000 3.022 197 T HA 0.246 4.595 4.350 -0.002 0.000 0.250 197 T C 0.448 175.277 174.700 0.214 0.000 1.060 197 T CA -0.218 61.957 62.100 0.126 0.000 1.013 197 T CB -0.370 68.531 68.868 0.055 0.000 0.982 197 T HN 0.332 nan 8.240 nan 0.000 0.508 198 F N 4.469 124.514 119.950 0.158 0.000 2.529 198 F HA 0.488 5.014 4.527 -0.003 0.000 0.365 198 F C 0.533 176.428 175.800 0.158 0.000 1.102 198 F CA -0.894 57.228 58.000 0.202 0.000 1.271 198 F CB 0.480 39.613 39.000 0.222 0.000 1.120 198 F HN 0.360 nan 8.300 nan 0.000 0.579 199 R N 3.652 123.934 120.500 -0.363 0.000 2.741 199 R HA 0.574 4.913 4.340 -0.002 0.000 0.276 199 R C -0.766 175.383 176.300 -0.252 0.000 1.028 199 R CA -0.847 55.178 56.100 -0.125 0.000 0.865 199 R CB 0.190 30.477 30.300 -0.021 0.000 1.268 199 R HN 0.841 nan 8.270 nan 0.000 0.475 200 G N 0.809 109.550 108.800 -0.099 0.000 2.667 200 G HA2 0.413 4.372 3.960 -0.002 0.000 0.250 200 G HA3 0.413 4.372 3.960 -0.002 0.000 0.250 200 G C -2.193 172.675 174.900 -0.052 0.000 1.212 200 G CA -1.081 43.906 45.100 -0.188 0.000 0.874 200 G HN 0.551 nan 8.290 nan 0.000 0.561 201 P HA 0.301 nan 4.420 nan 0.000 0.281 201 P C -0.792 176.318 177.300 -0.316 0.000 1.249 201 P CA -0.283 62.668 63.100 -0.248 0.000 0.810 201 P CB 1.923 33.341 31.700 -0.470 0.000 1.008 202 S N 0.767 116.220 115.700 -0.411 0.000 2.571 202 S HA 0.187 4.656 4.470 -0.002 0.000 0.284 202 S C 0.842 175.261 174.600 -0.301 0.000 1.128 202 S CA -0.551 57.305 58.200 -0.574 0.000 0.970 202 S CB 0.887 63.288 63.200 -1.332 0.000 1.039 202 S HN 0.275 nan 8.310 nan 0.000 0.485 203 E N 2.293 122.368 120.200 -0.207 0.000 2.338 203 E HA -0.078 4.271 4.350 -0.002 0.000 0.197 203 E C 1.678 178.220 176.600 -0.098 0.000 1.007 203 E CA 1.542 57.876 56.400 -0.109 0.000 0.849 203 E CB -0.050 29.605 29.700 -0.075 0.000 0.774 203 E HN 0.838 nan 8.360 nan 0.000 0.506 204 T N -2.398 112.068 114.554 -0.146 0.000 3.014 204 T HA 0.021 4.370 4.350 -0.002 0.000 0.250 204 T C 0.612 175.271 174.700 -0.069 0.000 1.060 204 T CA -0.153 61.892 62.100 -0.092 0.000 1.040 204 T CB 0.382 69.204 68.868 -0.077 0.000 0.971 204 T HN -0.231 nan 8.240 nan 0.000 0.497 205 D N 1.062 121.391 120.400 -0.119 0.000 2.460 205 D HA 0.305 4.944 4.640 -0.002 0.000 0.268 205 D C 0.986 177.287 176.300 0.002 0.000 1.153 205 D CA -0.420 53.571 54.000 -0.015 0.000 0.929 205 D CB 0.803 41.641 40.800 0.064 0.000 1.015 205 D HN 0.038 nan 8.370 nan 0.000 0.502 206 M N 0.607 120.219 119.600 0.021 0.000 2.200 206 M HA -0.080 4.399 4.480 -0.002 0.000 0.265 206 M C 1.176 177.513 176.300 0.062 0.000 1.066 206 M CA 0.936 56.257 55.300 0.035 0.000 1.127 206 M CB -0.434 32.188 32.600 0.037 0.000 1.379 206 M HN 0.252 nan 8.290 nan 0.000 0.420 207 D N 0.028 120.480 120.400 0.088 0.000 2.123 207 D HA -0.143 4.496 4.640 -0.002 0.000 0.196 207 D C 2.090 178.459 176.300 0.115 0.000 0.992 207 D CA 1.559 55.628 54.000 0.114 0.000 0.833 207 D CB -0.207 40.695 40.800 0.171 0.000 0.954 207 D HN 0.296 nan 8.370 nan 0.000 0.455 208 S N -0.059 115.719 115.700 0.129 0.000 2.399 208 S HA -0.131 4.338 4.470 -0.002 0.000 0.231 208 S C 1.849 176.483 174.600 0.056 0.000 1.022 208 S CA 0.390 58.670 58.200 0.134 0.000 0.983 208 S CB -0.145 63.177 63.200 0.204 0.000 0.803 208 S HN 0.112 nan 8.310 nan 0.000 0.480 209 L N 1.484 122.715 121.223 0.013 0.000 2.109 209 L HA 0.079 4.418 4.340 -0.002 0.000 0.207 209 L C 2.223 179.101 176.870 0.014 0.000 1.086 209 L CA 1.468 56.258 54.840 -0.084 0.000 0.760 209 L CB -0.599 41.427 42.059 -0.055 0.000 0.910 209 L HN 0.213 nan 8.230 nan 0.000 0.437 210 V N -0.242 119.709 119.914 0.061 0.000 2.358 210 V HA -0.168 3.951 4.120 -0.002 0.000 0.246 210 V C 2.606 178.653 176.094 -0.078 0.000 1.047 210 V CA 1.651 63.980 62.300 0.048 0.000 1.035 210 V CB -1.753 30.081 31.823 0.018 0.000 0.658 210 V HN 0.586 nan 8.190 nan 0.000 0.452 211 G N -0.673 108.063 108.800 -0.106 0.000 2.432 211 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.219 211 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.219 211 G C 1.447 176.184 174.900 -0.271 0.000 1.135 211 G CA 0.406 45.293 45.100 -0.355 0.000 0.767 211 G HN 0.462 nan 8.290 nan 0.000 0.550 212 Q N 0.284 120.049 119.800 -0.057 0.000 2.364 212 Q HA 0.080 4.419 4.340 -0.002 0.000 0.207 212 Q C 2.543 178.588 176.000 0.074 0.000 0.970 212 Q CA 1.089 56.875 55.803 -0.029 0.000 0.888 212 Q CB -0.261 28.254 28.738 -0.371 0.000 0.951 212 Q HN 0.522 nan 8.270 nan 0.000 0.469 213 A N -0.689 122.162 122.820 0.051 0.000 2.169 213 A HA 0.155 4.474 4.320 -0.002 0.000 0.210 213 A C 1.855 179.316 177.584 -0.204 0.000 1.168 213 A CA 0.161 52.170 52.037 -0.046 0.000 0.813 213 A CB 0.135 19.110 19.000 -0.041 0.000 0.861 213 A HN 0.263 nan 8.150 nan 0.000 0.481 214 L N -2.025 118.981 121.223 -0.361 0.000 2.467 214 L HA 0.299 4.638 4.340 -0.002 0.000 0.213 214 L C 0.111 176.823 176.870 -0.264 0.000 1.053 214 L CA -0.164 54.440 54.840 -0.394 0.000 0.847 214 L CB -0.240 41.497 42.059 -0.538 0.000 1.075 214 L HN 0.261 nan 8.230 nan 0.000 0.479 215 F N 0.944 120.910 119.950 0.027 0.000 2.471 215 F HA 0.415 4.941 4.527 -0.002 0.000 0.353 215 F C 0.665 176.494 175.800 0.047 0.000 1.113 215 F CA -0.631 57.398 58.000 0.048 0.000 1.262 215 F CB 0.514 39.559 39.000 0.074 0.000 1.146 215 F HN -0.040 nan 8.300 nan 0.000 0.578 216 A N 1.901 124.879 122.820 0.263 0.000 2.524 216 A HA 0.661 4.980 4.320 -0.002 0.000 0.286 216 A C -1.656 176.026 177.584 0.163 0.000 1.203 216 A CA -0.908 51.237 52.037 0.181 0.000 0.736 216 A CB 1.281 20.363 19.000 0.137 0.000 1.322 216 A HN 0.572 nan 8.150 nan 0.000 0.424 217 D N -0.780 119.721 120.400 0.168 0.000 2.163 217 D HA 0.678 5.317 4.640 -0.002 0.000 0.248 217 D C 0.079 176.438 176.300 0.098 0.000 1.035 217 D CA 0.832 54.921 54.000 0.149 0.000 0.872 217 D CB 1.735 42.654 40.800 0.198 0.000 1.183 217 D HN 1.062 nan 8.370 nan 0.000 0.445 218 G N -0.678 108.159 108.800 0.061 0.000 2.377 218 G HA2 0.621 4.580 3.960 -0.002 0.000 0.297 218 G HA3 0.621 4.580 3.960 -0.002 0.000 0.297 218 G C -1.892 173.073 174.900 0.109 0.000 1.547 218 G CA -0.412 44.715 45.100 0.044 0.000 0.833 218 G HN 0.572 nan 8.290 nan 0.000 0.583 219 A N -0.742 122.207 122.820 0.214 0.000 2.475 219 A HA 1.087 5.406 4.320 -0.002 0.000 0.301 219 A C -0.226 177.444 177.584 0.143 0.000 1.059 219 A CA 0.052 52.166 52.037 0.127 0.000 0.710 219 A CB 1.788 20.806 19.000 0.029 0.000 1.288 219 A HN 2.507 nan 8.150 nan 0.000 0.408 220 A N 0.382 123.204 122.820 0.004 0.000 2.422 220 A HA 0.881 5.200 4.320 -0.002 0.000 0.302 220 A C -0.350 177.058 177.584 -0.293 0.000 1.041 220 A CA 0.093 52.049 52.037 -0.135 0.000 0.708 220 A CB 1.377 20.382 19.000 0.009 0.000 1.257 220 A HN 2.418 nan 8.150 nan 0.000 0.414 221 A N 2.466 125.108 122.820 -0.298 0.000 2.355 221 A HA 0.802 5.121 4.320 -0.002 0.000 0.317 221 A C -0.804 176.584 177.584 -0.327 0.000 1.094 221 A CA -0.423 51.424 52.037 -0.317 0.000 0.764 221 A CB 0.640 19.504 19.000 -0.227 0.000 1.230 221 A HN 0.759 nan 8.150 nan 0.000 0.448 222 I N 2.491 122.835 120.570 -0.377 0.000 2.569 222 I HA 0.401 4.570 4.170 -0.002 0.000 0.290 222 I C -1.094 174.825 176.117 -0.330 0.000 1.088 222 I CA -0.580 60.519 61.300 -0.336 0.000 1.047 222 I CB 1.494 39.248 38.000 -0.411 0.000 1.237 222 I HN 0.427 nan 8.210 nan 0.000 0.421 223 I N 6.343 126.706 120.570 -0.344 0.000 2.359 223 I HA 0.458 4.627 4.170 -0.002 0.000 0.294 223 I C 0.003 175.895 176.117 -0.375 0.000 0.987 223 I CA -0.045 60.957 61.300 -0.497 0.000 1.225 223 I CB 1.251 38.722 38.000 -0.881 0.000 1.366 223 I HN 0.322 nan 8.210 nan 0.000 0.466 224 I N 4.880 125.247 120.570 -0.338 0.000 2.533 224 I HA 0.768 4.937 4.170 -0.002 0.000 0.290 224 I C -0.017 175.982 176.117 -0.197 0.000 1.056 224 I CA -0.383 60.785 61.300 -0.221 0.000 1.057 224 I CB 2.184 40.078 38.000 -0.176 0.000 1.240 224 I HN 0.677 nan 8.210 nan 0.000 0.423 225 G N 2.938 111.661 108.800 -0.127 0.000 2.703 225 G HA2 0.523 4.483 3.960 -0.002 0.000 0.294 225 G HA3 0.523 4.483 3.960 -0.002 0.000 0.294 225 G C -1.613 173.262 174.900 -0.041 0.000 1.451 225 G CA -0.361 44.691 45.100 -0.080 0.000 0.869 225 G HN 0.439 nan 8.290 nan 0.000 0.516 226 S N 0.351 116.032 115.700 -0.032 0.000 2.646 226 S HA 0.541 5.010 4.470 -0.002 0.000 0.276 226 S C -0.521 174.081 174.600 0.003 0.000 1.222 226 S CA -0.317 57.872 58.200 -0.017 0.000 1.014 226 S CB 1.007 64.193 63.200 -0.024 0.000 0.991 226 S HN 0.687 nan 8.310 nan 0.000 0.533 227 D N 1.118 121.521 120.400 0.005 0.000 2.956 227 D HA -0.091 4.548 4.640 -0.002 0.000 0.240 227 D C -2.605 173.710 176.300 0.025 0.000 1.141 227 D CA 0.125 54.133 54.000 0.012 0.000 0.820 227 D CB -1.346 39.462 40.800 0.013 0.000 0.988 227 D HN 0.244 nan 8.370 nan 0.000 0.417 228 P HA 0.097 nan 4.420 nan 0.000 0.269 228 P C 0.112 177.432 177.300 0.034 0.000 1.209 228 P CA -0.567 62.559 63.100 0.043 0.000 0.776 228 P CB 0.738 32.457 31.700 0.032 0.000 0.876 229 V N 5.723 125.663 119.914 0.043 0.000 2.470 229 V HA 0.117 4.236 4.120 -0.002 0.000 0.276 229 V C -1.895 174.203 176.094 0.007 0.000 1.040 229 V CA -1.362 60.950 62.300 0.019 0.000 1.008 229 V CB 0.205 32.034 31.823 0.010 0.000 0.990 229 V HN 0.576 nan 8.190 nan 0.000 0.477 230 P HA 0.042 nan 4.420 nan 0.000 0.262 230 P C 0.625 177.917 177.300 -0.014 0.000 1.182 230 P CA 0.500 63.595 63.100 -0.008 0.000 0.761 230 P CB 0.293 31.987 31.700 -0.009 0.000 0.795 231 E N 0.058 120.248 120.200 -0.016 0.000 4.586 231 E HA -0.224 4.125 4.350 -0.002 0.000 0.271 231 E C 1.210 177.794 176.600 -0.027 0.000 0.767 231 E CA 1.546 57.933 56.400 -0.022 0.000 1.491 231 E CB -2.015 27.671 29.700 -0.023 0.000 1.758 231 E HN 0.279 nan 8.360 nan 0.000 0.398 232 V N 0.710 120.607 119.914 -0.028 0.000 2.500 232 V HA -0.023 4.096 4.120 -0.002 0.000 0.243 232 V C 1.133 177.206 176.094 -0.035 0.000 1.039 232 V CA 1.492 63.764 62.300 -0.047 0.000 1.053 232 V CB -0.045 31.740 31.823 -0.063 0.000 0.695 232 V HN 0.133 nan 8.190 nan 0.000 0.463 233 E N 0.614 120.817 120.200 0.006 0.000 2.214 233 E HA 0.331 4.680 4.350 -0.002 0.000 0.274 233 E C -0.697 175.931 176.600 0.047 0.000 0.977 233 E CA -0.437 56.003 56.400 0.067 0.000 0.827 233 E CB 1.302 31.083 29.700 0.135 0.000 1.130 233 E HN 0.202 nan 8.360 nan 0.000 0.394 234 N N 2.861 121.598 118.700 0.063 0.000 2.706 234 N HA 0.207 4.946 4.740 -0.002 0.000 0.240 234 N C -2.605 172.901 175.510 -0.006 0.000 1.039 234 N CA -1.999 51.059 53.050 0.013 0.000 0.888 234 N CB 0.799 39.288 38.487 0.002 0.000 1.128 234 N HN 0.137 nan 8.380 nan 0.000 0.512 235 P HA 0.002 nan 4.420 nan 0.000 0.264 235 P C 0.205 177.431 177.300 -0.124 0.000 1.193 235 P CA 0.082 63.152 63.100 -0.050 0.000 0.763 235 P CB 1.379 33.051 31.700 -0.046 0.000 0.810 236 L N 2.007 123.141 121.223 -0.148 0.000 2.445 236 L HA 0.285 4.624 4.340 -0.002 0.000 0.207 236 L C 0.459 176.928 176.870 -0.668 0.000 1.053 236 L CA 0.775 55.394 54.840 -0.368 0.000 0.841 236 L CB -0.027 41.901 42.059 -0.219 0.000 1.074 236 L HN 0.232 nan 8.230 nan 0.000 0.479 237 F N -0.753 119.181 119.950 -0.027 0.000 2.619 237 F HA 0.369 4.895 4.527 -0.001 0.000 0.308 237 F C -0.462 175.329 175.800 -0.015 0.000 1.097 237 F CA -0.945 57.051 58.000 -0.007 0.000 0.953 237 F CB 1.749 40.769 39.000 0.034 0.000 1.287 237 F HN -0.215 nan 8.300 nan 0.000 0.446 238 E N 2.976 123.282 120.200 0.177 0.000 2.179 238 E HA 0.476 4.825 4.350 -0.002 0.000 0.275 238 E C -0.921 175.728 176.600 0.082 0.000 0.945 238 E CA -0.838 55.610 56.400 0.080 0.000 0.792 238 E CB 2.064 31.777 29.700 0.021 0.000 1.125 238 E HN 0.286 nan 8.360 nan 0.000 0.397 239 I N 3.991 124.586 120.570 0.041 0.000 2.322 239 I HA -0.003 4.166 4.170 -0.002 0.000 0.292 239 I C 1.111 177.234 176.117 0.010 0.000 1.060 239 I CA 0.207 61.513 61.300 0.010 0.000 1.309 239 I CB 0.645 38.634 38.000 -0.019 0.000 1.415 239 I HN 0.481 nan 8.210 nan 0.000 0.492 240 V N 5.000 124.929 119.914 0.025 0.000 2.426 240 V HA -0.016 4.103 4.120 -0.002 0.000 0.242 240 V C 0.966 177.046 176.094 -0.023 0.000 1.036 240 V CA 1.228 63.557 62.300 0.049 0.000 1.044 240 V CB -0.029 31.896 31.823 0.171 0.000 0.688 240 V HN 0.908 nan 8.190 nan 0.000 0.462 241 S N -0.583 115.067 115.700 -0.083 0.000 2.550 241 S HA 0.617 5.086 4.470 -0.002 0.000 0.270 241 S C -0.679 173.833 174.600 -0.147 0.000 1.145 241 S CA -0.137 57.991 58.200 -0.119 0.000 0.852 241 S CB 2.223 65.328 63.200 -0.158 0.000 1.119 241 S HN 0.444 nan 8.310 nan 0.000 0.465 242 T N -0.632 113.847 114.554 -0.126 0.000 2.937 242 T HA 0.700 5.049 4.350 -0.002 0.000 0.297 242 T C -1.864 172.770 174.700 -0.110 0.000 0.991 242 T CA -0.623 61.401 62.100 -0.125 0.000 0.990 242 T CB 1.388 70.199 68.868 -0.094 0.000 0.991 242 T HN 0.563 nan 8.240 nan 0.000 0.440 243 D N 2.210 122.540 120.400 -0.116 0.000 2.457 243 D HA 0.403 5.043 4.640 -0.002 0.000 0.240 243 D C -0.775 175.481 176.300 -0.073 0.000 1.041 243 D CA -0.457 53.490 54.000 -0.088 0.000 0.861 243 D CB 2.705 43.453 40.800 -0.087 0.000 1.394 243 D HN 0.661 nan 8.370 nan 0.000 0.473 244 Q N 1.198 120.958 119.800 -0.067 0.000 2.356 244 Q HA 0.432 4.771 4.340 -0.002 0.000 0.270 244 Q C -1.620 174.335 176.000 -0.074 0.000 1.058 244 Q CA -0.747 55.005 55.803 -0.085 0.000 0.802 244 Q CB 2.159 30.837 28.738 -0.099 0.000 1.303 244 Q HN 0.219 nan 8.270 nan 0.000 0.444 245 Q N 2.877 122.629 119.800 -0.081 0.000 2.331 245 Q HA 0.488 4.828 4.340 -0.002 0.000 0.272 245 Q C -2.108 173.850 176.000 -0.070 0.000 1.062 245 Q CA -0.397 55.373 55.803 -0.053 0.000 0.806 245 Q CB 2.002 30.732 28.738 -0.015 0.000 1.312 245 Q HN 0.735 nan 8.270 nan 0.000 0.431 246 L N 3.942 125.136 121.223 -0.049 0.000 2.265 246 L HA 0.545 4.884 4.340 -0.002 0.000 0.289 246 L C -0.856 176.008 176.870 -0.010 0.000 1.033 246 L CA -1.016 53.801 54.840 -0.040 0.000 0.814 246 L CB 1.483 43.526 42.059 -0.027 0.000 1.203 246 L HN 0.504 nan 8.230 nan 0.000 0.423 247 V N 6.798 126.712 119.914 -0.001 0.000 2.427 247 V HA 0.174 4.293 4.120 -0.002 0.000 0.268 247 V C -1.909 174.198 176.094 0.022 0.000 1.046 247 V CA -1.444 60.863 62.300 0.011 0.000 0.970 247 V CB 0.839 32.671 31.823 0.014 0.000 1.001 247 V HN 0.653 nan 8.190 nan 0.000 0.476 248 P HA 0.035 nan 4.420 nan 0.000 0.266 248 P C 0.214 177.535 177.300 0.036 0.000 1.195 248 P CA 0.142 63.259 63.100 0.028 0.000 0.768 248 P CB 0.158 31.870 31.700 0.019 0.000 0.838 249 N N 1.112 119.840 118.700 0.046 0.000 2.641 249 N HA -0.145 4.594 4.740 -0.002 0.000 0.267 249 N C -0.517 175.033 175.510 0.066 0.000 1.087 249 N CA 1.042 54.124 53.050 0.053 0.000 0.731 249 N CB -1.218 37.289 38.487 0.034 0.000 0.886 249 N HN 0.347 nan 8.380 nan 0.000 0.547 250 S N -1.462 114.295 115.700 0.096 0.000 2.904 250 S HA 0.022 4.491 4.470 -0.002 0.000 0.260 250 S C 1.130 175.820 174.600 0.151 0.000 1.000 250 S CA -0.526 57.734 58.200 0.100 0.000 1.274 250 S CB 0.361 63.602 63.200 0.068 0.000 1.196 250 S HN 0.609 nan 8.310 nan 0.000 0.678 251 H N 2.453 121.574 119.070 0.085 0.000 2.353 251 H HA -0.073 4.482 4.556 -0.002 0.000 0.298 251 H C 1.931 177.376 175.328 0.194 0.000 1.103 251 H CA 1.996 58.118 56.048 0.123 0.000 1.293 251 H CB -0.404 29.411 29.762 0.089 0.000 1.372 251 H HN 0.476 nan 8.280 nan 0.000 0.501 252 G N -0.502 108.497 108.800 0.331 0.000 2.848 252 G HA2 0.067 4.027 3.960 -0.002 0.000 0.208 252 G HA3 0.067 4.027 3.960 -0.002 0.000 0.208 252 G C 1.795 176.877 174.900 0.303 0.000 1.152 252 G CA 0.534 45.777 45.100 0.238 0.000 0.789 252 G HN 0.595 nan 8.290 nan 0.000 0.531 253 A N 0.499 123.469 122.820 0.250 0.000 1.828 253 A HA 0.310 4.629 4.320 -0.002 0.000 0.215 253 A C 0.944 178.671 177.584 0.239 0.000 1.203 253 A CA 0.757 52.912 52.037 0.197 0.000 0.614 253 A CB -0.086 18.985 19.000 0.118 0.000 0.844 253 A HN 0.327 nan 8.150 nan 0.000 0.445 254 I N -2.420 118.239 120.570 0.149 0.000 2.686 254 I HA 0.646 4.815 4.170 -0.002 0.000 0.295 254 I C 0.177 176.083 176.117 -0.353 0.000 1.114 254 I CA -0.249 61.011 61.300 -0.067 0.000 1.038 254 I CB 2.331 40.340 38.000 0.015 0.000 1.238 254 I HN 0.481 nan 8.210 nan 0.000 0.420 255 G N 2.727 110.960 108.800 -0.946 0.000 2.341 255 G HA2 0.704 4.663 3.960 -0.002 0.000 0.299 255 G HA3 0.704 4.663 3.960 -0.002 0.000 0.299 255 G C -1.284 173.119 174.900 -0.828 0.000 1.274 255 G CA -0.044 44.547 45.100 -0.849 0.000 0.853 255 G HN 1.050 nan 8.290 nan 0.000 0.493 256 G N -1.609 107.012 108.800 -0.299 0.000 2.338 256 G HA2 0.604 4.563 3.960 -0.002 0.000 0.295 256 G HA3 0.604 4.563 3.960 -0.002 0.000 0.295 256 G C -2.069 172.840 174.900 0.015 0.000 1.461 256 G CA -0.625 44.426 45.100 -0.080 0.000 0.817 256 G HN 0.969 nan 8.290 nan 0.000 0.556 257 L N 0.232 121.469 121.223 0.024 0.000 2.401 257 L HA 0.565 4.904 4.340 -0.002 0.000 0.266 257 L C -0.292 176.548 176.870 -0.049 0.000 0.991 257 L CA -0.947 53.892 54.840 -0.001 0.000 0.818 257 L CB 2.348 44.431 42.059 0.039 0.000 1.321 257 L HN 0.485 nan 8.230 nan 0.000 0.413 258 L N 4.191 125.355 121.223 -0.099 0.000 2.315 258 L HA 0.358 4.698 4.340 -0.002 0.000 0.283 258 L C -0.471 176.357 176.870 -0.070 0.000 1.089 258 L CA -0.321 54.450 54.840 -0.116 0.000 0.833 258 L CB 0.116 42.054 42.059 -0.202 0.000 1.170 258 L HN 0.611 nan 8.230 nan 0.000 0.442 259 R N 2.883 123.353 120.500 -0.051 0.000 2.960 259 R HA 0.283 4.622 4.340 -0.002 0.000 0.249 259 R C 0.548 176.826 176.300 -0.036 0.000 1.192 259 R CA -0.801 55.276 56.100 -0.039 0.000 1.035 259 R CB 0.416 30.695 30.300 -0.035 0.000 1.234 259 R HN 0.472 nan 8.270 nan 0.000 0.493 260 E N 0.489 120.670 120.200 -0.031 0.000 2.333 260 E HA -0.099 4.250 4.350 -0.002 0.000 0.198 260 E C 1.107 177.690 176.600 -0.027 0.000 1.007 260 E CA 1.127 57.512 56.400 -0.026 0.000 0.845 260 E CB 0.144 29.830 29.700 -0.022 0.000 0.766 260 E HN 0.347 nan 8.360 nan 0.000 0.507 261 V N -2.923 116.967 119.914 -0.040 0.000 3.249 261 V HA 0.476 4.595 4.120 -0.002 0.000 0.338 261 V C 0.605 176.677 176.094 -0.038 0.000 1.363 261 V CA 0.122 62.391 62.300 -0.051 0.000 1.205 261 V CB -0.573 31.190 31.823 -0.100 0.000 1.164 261 V HN 0.222 nan 8.190 nan 0.000 0.458 262 G N 0.706 109.493 108.800 -0.022 0.000 2.627 262 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.214 262 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.214 262 G C -0.920 173.968 174.900 -0.020 0.000 1.331 262 G CA -0.269 44.828 45.100 -0.005 0.000 0.891 262 G HN 0.962 nan 8.290 nan 0.000 0.539 263 L N 1.792 123.009 121.223 -0.010 0.000 2.278 263 L HA 0.640 4.979 4.340 -0.002 0.000 0.287 263 L C 1.461 178.322 176.870 -0.015 0.000 1.072 263 L CA 0.706 55.530 54.840 -0.027 0.000 0.819 263 L CB 0.451 42.490 42.059 -0.034 0.000 1.176 263 L HN 1.285 nan 8.230 nan 0.000 0.435 264 T N 1.557 116.103 114.554 -0.012 0.000 2.881 264 T HA 0.882 5.231 4.350 -0.002 0.000 0.278 264 T C -0.203 174.516 174.700 0.031 0.000 0.982 264 T CA 0.130 62.241 62.100 0.020 0.000 0.989 264 T CB 1.108 69.996 68.868 0.033 0.000 1.058 264 T HN 0.737 nan 8.240 nan 0.000 0.529 265 F N -0.166 119.833 119.950 0.081 0.000 2.770 265 F HA 0.648 5.174 4.527 -0.002 0.000 0.313 265 F C -1.774 174.113 175.800 0.145 0.000 1.154 265 F CA -2.054 55.961 58.000 0.025 0.000 0.923 265 F CB 0.718 39.718 39.000 0.000 0.000 1.301 265 F HN 1.238 nan 8.300 nan 0.000 0.449 266 Y N 0.022 120.385 120.300 0.105 0.000 2.562 266 Y HA 0.895 5.444 4.550 -0.002 0.000 0.345 266 Y C -1.784 174.179 175.900 0.105 0.000 1.045 266 Y CA -3.016 55.144 58.100 0.101 0.000 1.028 266 Y CB 1.769 40.280 38.460 0.084 0.000 1.297 266 Y HN 0.740 nan 8.280 nan 0.000 0.463 267 L N 3.212 124.591 121.223 0.259 0.000 2.504 267 L HA 0.358 4.697 4.340 -0.002 0.000 0.265 267 L C -0.646 176.327 176.870 0.172 0.000 0.975 267 L CA -0.479 54.468 54.840 0.177 0.000 0.864 267 L CB 1.562 43.692 42.059 0.117 0.000 1.212 267 L HN 0.787 nan 8.230 nan 0.000 0.416 268 N N 1.181 119.990 118.700 0.182 0.000 2.492 268 N HA 0.050 4.789 4.740 -0.002 0.000 0.260 268 N C 0.940 176.493 175.510 0.072 0.000 1.215 268 N CA 0.091 53.214 53.050 0.122 0.000 0.923 268 N CB 1.031 39.589 38.487 0.118 0.000 1.092 268 N HN 0.316 nan 8.380 nan 0.000 0.448 269 K N 0.564 120.995 120.400 0.050 0.000 2.515 269 K HA 0.094 4.413 4.320 -0.002 0.000 0.196 269 K C 0.701 177.308 176.600 0.013 0.000 1.038 269 K CA 0.657 56.960 56.287 0.027 0.000 0.967 269 K CB 0.096 32.608 32.500 0.020 0.000 0.780 269 K HN 0.443 nan 8.250 nan 0.000 0.483 270 S N -0.620 115.092 115.700 0.019 0.000 2.556 270 S HA -0.024 4.445 4.470 -0.002 0.000 0.216 270 S C 1.690 176.285 174.600 -0.008 0.000 0.970 270 S CA 0.452 58.655 58.200 0.004 0.000 0.912 270 S CB 0.068 63.274 63.200 0.011 0.000 0.790 270 S HN 0.281 nan 8.310 nan 0.000 0.504 271 V N 1.608 121.522 119.914 -0.001 0.000 2.324 271 V HA -0.081 4.038 4.120 -0.002 0.000 0.250 271 V C -0.956 175.088 176.094 -0.083 0.000 1.060 271 V CA 1.539 63.824 62.300 -0.024 0.000 1.042 271 V CB -2.159 29.664 31.823 0.001 0.000 0.650 271 V HN 0.248 nan 8.190 nan 0.000 0.450 272 P HA -0.090 nan 4.420 nan 0.000 0.215 272 P C 1.324 178.556 177.300 -0.115 0.000 1.153 272 P CA 2.020 65.048 63.100 -0.120 0.000 0.853 272 P CB -0.161 31.487 31.700 -0.086 0.000 0.788 273 D N -0.833 119.522 120.400 -0.075 0.000 2.117 273 D HA -0.115 4.524 4.640 -0.002 0.000 0.198 273 D C 2.006 178.265 176.300 -0.068 0.000 0.982 273 D CA 0.993 54.956 54.000 -0.062 0.000 0.828 273 D CB -0.488 40.290 40.800 -0.038 0.000 0.967 273 D HN 0.053 nan 8.370 nan 0.000 0.464 274 I N 1.753 122.286 120.570 -0.062 0.000 2.091 274 I HA -0.249 3.921 4.170 -0.002 0.000 0.239 274 I C 2.550 178.611 176.117 -0.093 0.000 1.061 274 I CA 0.940 62.207 61.300 -0.055 0.000 1.317 274 I CB -0.990 36.990 38.000 -0.033 0.000 1.031 274 I HN 0.024 nan 8.210 nan 0.000 0.401 275 I N 0.828 121.299 120.570 -0.164 0.000 2.194 275 I HA -0.264 3.905 4.170 -0.002 0.000 0.246 275 I C 2.673 178.658 176.117 -0.221 0.000 1.093 275 I CA 1.470 62.605 61.300 -0.274 0.000 1.355 275 I CB -1.324 36.330 38.000 -0.577 0.000 1.046 275 I HN 0.215 nan 8.210 nan 0.000 0.413 276 S N 0.055 115.648 115.700 -0.177 0.000 2.368 276 S HA -0.191 4.278 4.470 -0.002 0.000 0.224 276 S C 1.910 176.462 174.600 -0.081 0.000 1.029 276 S CA 0.992 59.115 58.200 -0.128 0.000 0.988 276 S CB -0.217 62.919 63.200 -0.106 0.000 0.838 276 S HN 0.465 nan 8.310 nan 0.000 0.462 277 Q N 0.818 120.579 119.800 -0.065 0.000 2.369 277 Q HA 0.154 4.493 4.340 -0.002 0.000 0.206 277 Q C 1.244 177.227 176.000 -0.029 0.000 0.963 277 Q CA 0.679 56.460 55.803 -0.038 0.000 0.894 277 Q CB 0.115 28.835 28.738 -0.029 0.000 0.965 277 Q HN 0.403 nan 8.270 nan 0.000 0.475 278 N N -0.762 117.913 118.700 -0.041 0.000 2.197 278 N HA 0.035 4.774 4.740 -0.002 0.000 0.201 278 N C 1.003 176.498 175.510 -0.025 0.000 1.148 278 N CA 0.035 53.072 53.050 -0.023 0.000 0.883 278 N CB 0.602 39.079 38.487 -0.015 0.000 1.012 278 N HN 0.179 nan 8.380 nan 0.000 0.507 279 I N 2.255 122.788 120.570 -0.061 0.000 2.286 279 I HA -0.185 3.984 4.170 -0.002 0.000 0.248 279 I C 1.081 177.176 176.117 -0.037 0.000 1.115 279 I CA 1.379 62.623 61.300 -0.094 0.000 1.392 279 I CB -0.492 37.416 38.000 -0.154 0.000 1.065 279 I HN 0.050 nan 8.210 nan 0.000 0.418 280 N N 0.786 119.477 118.700 -0.014 0.000 2.244 280 N HA -0.161 4.578 4.740 -0.002 0.000 0.183 280 N C 1.393 176.928 175.510 0.042 0.000 1.016 280 N CA 1.201 54.258 53.050 0.011 0.000 0.866 280 N CB -0.068 38.448 38.487 0.049 0.000 0.980 280 N HN 0.285 nan 8.380 nan 0.000 0.430 281 D N 0.409 120.832 120.400 0.038 0.000 2.117 281 D HA -0.079 4.560 4.640 -0.002 0.000 0.197 281 D C 1.846 178.179 176.300 0.055 0.000 0.987 281 D CA 0.977 55.005 54.000 0.045 0.000 0.829 281 D CB -0.309 40.509 40.800 0.030 0.000 0.961 281 D HN 0.288 nan 8.370 nan 0.000 0.460 282 A N 0.554 123.415 122.820 0.068 0.000 1.930 282 A HA -0.087 4.233 4.320 -0.002 0.000 0.217 282 A C 2.403 180.060 177.584 0.123 0.000 1.175 282 A CA 0.743 52.843 52.037 0.106 0.000 0.627 282 A CB -0.670 18.447 19.000 0.194 0.000 0.815 282 A HN 0.183 nan 8.150 nan 0.000 0.443 283 L N -0.572 120.732 121.223 0.136 0.000 2.017 283 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 283 L C 2.892 179.901 176.870 0.232 0.000 1.073 283 L CA 1.506 56.433 54.840 0.146 0.000 0.745 283 L CB -0.465 41.431 42.059 -0.272 0.000 0.894 283 L HN 0.322 nan 8.230 nan 0.000 0.432 284 S N -0.361 115.445 115.700 0.178 0.000 2.356 284 S HA -0.244 4.225 4.470 -0.002 0.000 0.223 284 S C 1.967 176.624 174.600 0.095 0.000 1.032 284 S CA 1.507 59.819 58.200 0.187 0.000 1.005 284 S CB -0.200 63.082 63.200 0.138 0.000 0.867 284 S HN 0.301 nan 8.310 nan 0.000 0.449 285 K N 1.089 121.514 120.400 0.042 0.000 2.147 285 K HA -0.034 4.285 4.320 -0.002 0.000 0.205 285 K C 1.802 178.350 176.600 -0.087 0.000 1.049 285 K CA 1.224 57.502 56.287 -0.016 0.000 0.936 285 K CB -0.201 32.288 32.500 -0.019 0.000 0.722 285 K HN 0.331 nan 8.250 nan 0.000 0.446 286 A N -0.872 121.860 122.820 -0.146 0.000 2.169 286 A HA 0.157 4.476 4.320 -0.002 0.000 0.210 286 A C 1.194 178.391 177.584 -0.646 0.000 1.168 286 A CA 0.199 51.985 52.037 -0.418 0.000 0.813 286 A CB 0.039 18.692 19.000 -0.580 0.000 0.861 286 A HN 0.296 nan 8.150 nan 0.000 0.481 287 F N -0.750 119.167 119.950 -0.055 0.000 2.740 287 F HA 0.145 4.671 4.527 -0.002 0.000 0.304 287 F C 1.438 177.190 175.800 -0.080 0.000 1.098 287 F CA -0.210 57.744 58.000 -0.077 0.000 1.258 287 F CB 0.312 39.339 39.000 0.044 0.000 1.061 287 F HN 0.064 nan 8.300 nan 0.000 0.598 288 D N 1.306 121.767 120.400 0.101 0.000 2.123 288 D HA -0.129 4.510 4.640 -0.002 0.000 0.196 288 D C -0.551 175.736 176.300 -0.022 0.000 0.992 288 D CA 1.554 55.579 54.000 0.042 0.000 0.833 288 D CB -1.472 39.350 40.800 0.038 0.000 0.954 288 D HN 0.211 nan 8.370 nan 0.000 0.455 289 P HA -0.012 nan 4.420 nan 0.000 0.223 289 P C 1.227 178.452 177.300 -0.124 0.000 1.151 289 P CA 0.710 63.758 63.100 -0.088 0.000 0.787 289 P CB 0.041 31.677 31.700 -0.106 0.000 0.788 290 L N -2.565 118.557 121.223 -0.169 0.000 2.607 290 L HA 0.337 4.676 4.340 -0.002 0.000 0.228 290 L C 1.217 177.964 176.870 -0.205 0.000 1.123 290 L CA 0.282 54.956 54.840 -0.277 0.000 0.890 290 L CB -0.791 40.961 42.059 -0.512 0.000 1.103 290 L HN 0.038 nan 8.230 nan 0.000 0.468 291 G N 1.314 110.050 108.800 -0.106 0.000 2.249 291 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.273 291 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.273 291 G C 0.058 174.907 174.900 -0.085 0.000 1.036 291 G CA -0.099 44.955 45.100 -0.076 0.000 0.824 291 G HN 0.191 nan 8.290 nan 0.000 0.504 292 I N 0.645 121.174 120.570 -0.068 0.000 2.339 292 I HA 0.407 4.576 4.170 -0.002 0.000 0.290 292 I C 0.900 176.930 176.117 -0.145 0.000 0.994 292 I CA -0.225 61.008 61.300 -0.111 0.000 1.191 292 I CB 1.346 39.269 38.000 -0.128 0.000 1.343 292 I HN 0.026 nan 8.210 nan 0.000 0.458 293 S N 2.681 118.230 115.700 -0.253 0.000 2.575 293 S HA 0.029 4.498 4.470 -0.002 0.000 0.230 293 S C 0.449 174.634 174.600 -0.692 0.000 1.062 293 S CA -0.062 57.904 58.200 -0.390 0.000 0.913 293 S CB 0.344 63.420 63.200 -0.207 0.000 0.837 293 S HN 0.710 nan 8.310 nan 0.000 0.487 294 D N 0.937 121.062 120.400 -0.459 0.000 2.393 294 D HA 0.174 4.813 4.640 -0.002 0.000 0.232 294 D C -0.132 175.970 176.300 -0.330 0.000 1.192 294 D CA -0.430 53.352 54.000 -0.362 0.000 0.882 294 D CB 0.197 40.904 40.800 -0.156 0.000 1.038 294 D HN 0.118 nan 8.370 nan 0.000 0.499 295 Y N 2.200 122.509 120.300 0.015 0.000 2.632 295 Y HA 0.039 4.589 4.550 -0.001 0.000 0.301 295 Y C 1.598 177.641 175.900 0.239 0.000 1.172 295 Y CA 0.367 58.528 58.100 0.102 0.000 1.328 295 Y CB -0.549 38.074 38.460 0.270 0.000 1.016 295 Y HN 0.467 nan 8.280 nan 0.000 0.529 296 N N -1.065 117.754 118.700 0.198 0.000 2.373 296 N HA -0.065 4.674 4.740 -0.002 0.000 0.181 296 N C 1.484 177.085 175.510 0.151 0.000 1.082 296 N CA 0.615 53.766 53.050 0.169 0.000 0.885 296 N CB 0.094 38.629 38.487 0.080 0.000 0.977 296 N HN 0.164 nan 8.380 nan 0.000 0.462 297 S N 0.342 116.102 115.700 0.100 0.000 2.631 297 S HA 0.135 4.604 4.470 -0.002 0.000 0.217 297 S C 0.535 175.215 174.600 0.132 0.000 0.958 297 S CA -0.441 57.814 58.200 0.091 0.000 0.920 297 S CB -0.690 62.532 63.200 0.035 0.000 0.776 297 S HN 0.324 nan 8.310 nan 0.000 0.517 298 I N -1.977 118.681 120.570 0.145 0.000 3.002 298 I HA 0.815 4.984 4.170 -0.002 0.000 0.310 298 I C -0.446 175.813 176.117 0.236 0.000 1.087 298 I CA -1.927 59.435 61.300 0.102 0.000 1.017 298 I CB 1.555 39.440 38.000 -0.192 0.000 1.226 298 I HN 0.055 nan 8.210 nan 0.000 0.443 299 F N 0.617 120.674 119.950 0.178 0.000 2.378 299 F HA 0.771 5.297 4.527 -0.002 0.000 0.325 299 F C -1.193 174.723 175.800 0.192 0.000 1.097 299 F CA -0.712 57.434 58.000 0.244 0.000 1.079 299 F CB 0.452 39.560 39.000 0.181 0.000 1.240 299 F HN 0.439 nan 8.300 nan 0.000 0.519 300 W N 1.892 123.349 121.300 0.262 0.000 2.781 300 W HA 0.744 5.403 4.660 -0.002 0.000 0.345 300 W C -1.223 175.407 176.519 0.185 0.000 1.085 300 W CA -0.940 56.493 57.345 0.147 0.000 1.198 300 W CB 1.870 31.418 29.460 0.147 0.000 1.423 300 W HN 0.374 nan 8.180 nan 0.000 0.532 301 I N 3.172 123.920 120.570 0.296 0.000 2.588 301 I HA 0.415 4.584 4.170 -0.002 0.000 0.278 301 I C -0.515 175.708 176.117 0.176 0.000 1.144 301 I CA -0.639 60.763 61.300 0.170 0.000 1.074 301 I CB 0.666 38.671 38.000 0.007 0.000 1.235 301 I HN 0.454 nan 8.210 nan 0.000 0.472 302 A N 3.705 126.695 122.820 0.285 0.000 2.337 302 A HA 0.609 4.928 4.320 -0.002 0.000 0.329 302 A C -0.657 177.077 177.584 0.250 0.000 1.146 302 A CA -0.531 51.712 52.037 0.343 0.000 0.800 302 A CB 0.740 20.064 19.000 0.540 0.000 1.220 302 A HN 0.727 nan 8.150 nan 0.000 0.472 303 H N 3.284 122.408 119.070 0.091 0.000 3.034 303 H HA 0.220 4.775 4.556 -0.002 0.000 0.324 303 H C -2.033 173.448 175.328 0.255 0.000 1.015 303 H CA -0.891 55.227 56.048 0.117 0.000 1.429 303 H CB 0.751 30.558 29.762 0.075 0.000 1.429 303 H HN 0.313 nan 8.280 nan 0.000 0.585 304 P HA 0.115 nan 4.420 nan 0.000 0.219 304 P C 0.776 177.834 177.300 -0.403 0.000 1.832 304 P CA 0.039 63.010 63.100 -0.215 0.000 1.014 304 P CB 0.169 31.806 31.700 -0.105 0.000 1.939 305 G N 1.300 109.899 108.800 -0.335 0.000 2.418 305 G HA2 0.106 4.065 3.960 -0.002 0.000 0.217 305 G HA3 0.106 4.065 3.960 -0.002 0.000 0.217 305 G C 0.678 175.543 174.900 -0.058 0.000 1.158 305 G CA 0.605 45.632 45.100 -0.122 0.000 0.771 305 G HN 0.626 nan 8.290 nan 0.000 0.545 306 G N -1.779 106.984 108.800 -0.061 0.000 2.632 306 G HA2 0.431 4.390 3.960 -0.002 0.000 0.292 306 G HA3 0.431 4.390 3.960 -0.002 0.000 0.292 306 G C 0.412 175.278 174.900 -0.057 0.000 1.465 306 G CA 0.072 45.135 45.100 -0.062 0.000 0.824 306 G HN 0.316 nan 8.290 nan 0.000 0.509 307 R N -0.025 120.441 120.500 -0.056 0.000 2.081 307 R HA 0.089 4.428 4.340 -0.002 0.000 0.235 307 R C 2.427 178.696 176.300 -0.052 0.000 1.131 307 R CA 2.275 58.346 56.100 -0.049 0.000 0.960 307 R CB -0.415 29.856 30.300 -0.048 0.000 0.856 307 R HN 0.599 nan 8.270 nan 0.000 0.436 308 A N 1.741 124.528 122.820 -0.055 0.000 1.908 308 A HA -0.116 4.203 4.320 -0.002 0.000 0.218 308 A C 2.282 179.821 177.584 -0.075 0.000 1.181 308 A CA 1.682 53.684 52.037 -0.058 0.000 0.627 308 A CB -0.597 18.372 19.000 -0.052 0.000 0.818 308 A HN 0.382 nan 8.150 nan 0.000 0.445 309 I N -0.318 120.200 120.570 -0.087 0.000 2.127 309 I HA -0.291 3.878 4.170 -0.002 0.000 0.241 309 I C 2.427 178.476 176.117 -0.113 0.000 1.075 309 I CA 1.390 62.610 61.300 -0.133 0.000 1.334 309 I CB -0.493 37.415 38.000 -0.153 0.000 1.040 309 I HN 0.309 nan 8.210 nan 0.000 0.405 310 L N 0.299 121.483 121.223 -0.064 0.000 2.042 310 L HA -0.258 4.081 4.340 -0.002 0.000 0.210 310 L C 2.265 179.092 176.870 -0.073 0.000 1.076 310 L CA 1.373 56.188 54.840 -0.043 0.000 0.749 310 L CB -0.902 41.146 42.059 -0.017 0.000 0.893 310 L HN 0.289 nan 8.230 nan 0.000 0.432 311 D N -0.342 120.017 120.400 -0.069 0.000 2.097 311 D HA -0.211 4.428 4.640 -0.002 0.000 0.195 311 D C 2.252 178.504 176.300 -0.080 0.000 0.989 311 D CA 1.146 55.105 54.000 -0.069 0.000 0.827 311 D CB -0.173 40.593 40.800 -0.057 0.000 0.966 311 D HN 0.220 nan 8.370 nan 0.000 0.456 312 Q N 0.303 120.051 119.800 -0.086 0.000 2.030 312 Q HA -0.096 4.243 4.340 -0.002 0.000 0.204 312 Q C 2.322 178.259 176.000 -0.104 0.000 0.986 312 Q CA 0.826 56.574 55.803 -0.091 0.000 0.843 312 Q CB -0.418 28.260 28.738 -0.101 0.000 0.904 312 Q HN 0.094 nan 8.270 nan 0.000 0.420 313 V N 0.761 120.599 119.914 -0.127 0.000 2.287 313 V HA -0.303 3.817 4.120 -0.002 0.000 0.248 313 V C 2.242 178.244 176.094 -0.153 0.000 1.053 313 V CA 2.273 64.491 62.300 -0.136 0.000 1.027 313 V CB -0.657 31.089 31.823 -0.128 0.000 0.646 313 V HN 0.534 nan 8.190 nan 0.000 0.447 314 E N -0.025 120.074 120.200 -0.170 0.000 2.077 314 E HA -0.315 4.034 4.350 -0.002 0.000 0.193 314 E C 2.146 178.669 176.600 -0.128 0.000 0.989 314 E CA 1.784 58.067 56.400 -0.195 0.000 0.800 314 E CB -0.080 29.520 29.700 -0.166 0.000 0.746 314 E HN 0.659 nan 8.360 nan 0.000 0.452 315 E N 0.618 120.761 120.200 -0.094 0.000 2.072 315 E HA -0.190 4.159 4.350 -0.002 0.000 0.191 315 E C 1.921 178.491 176.600 -0.050 0.000 0.985 315 E CA 1.462 57.824 56.400 -0.064 0.000 0.801 315 E CB -0.036 29.631 29.700 -0.056 0.000 0.750 315 E HN 0.041 nan 8.360 nan 0.000 0.452 316 K N -0.581 119.786 120.400 -0.054 0.000 2.062 316 K HA -0.001 4.318 4.320 -0.002 0.000 0.205 316 K C 1.680 178.277 176.600 -0.006 0.000 1.051 316 K CA 1.254 57.522 56.287 -0.032 0.000 0.941 316 K CB -0.135 32.340 32.500 -0.043 0.000 0.719 316 K HN 0.080 nan 8.250 nan 0.000 0.440 317 V N 1.001 120.904 119.914 -0.019 0.000 3.406 317 V HA 0.003 4.122 4.120 -0.002 0.000 0.263 317 V C 0.185 176.309 176.094 0.050 0.000 1.172 317 V CA 0.765 63.092 62.300 0.044 0.000 1.140 317 V CB -1.178 30.656 31.823 0.019 0.000 0.784 317 V HN 0.669 nan 8.190 nan 0.000 0.467 318 N N 0.365 119.057 118.700 -0.014 0.000 2.771 318 N HA -0.193 4.546 4.740 -0.002 0.000 0.249 318 N C -0.644 174.845 175.510 -0.035 0.000 1.069 318 N CA 0.299 53.339 53.050 -0.016 0.000 0.688 318 N CB -1.477 37.018 38.487 0.014 0.000 0.928 318 N HN 0.487 nan 8.380 nan 0.000 0.551 319 L N 1.071 122.231 121.223 -0.104 0.000 2.276 319 L HA 0.299 4.638 4.340 -0.002 0.000 0.286 319 L C 0.975 177.774 176.870 -0.119 0.000 1.061 319 L CA -0.787 53.960 54.840 -0.156 0.000 0.807 319 L CB 0.852 42.686 42.059 -0.375 0.000 1.177 319 L HN 0.138 nan 8.230 nan 0.000 0.429 320 K N 3.942 124.298 120.400 -0.073 0.000 2.580 320 K HA -0.097 4.223 4.320 -0.002 0.000 0.278 320 K C -1.658 174.903 176.600 -0.064 0.000 0.960 320 K CA -0.976 55.284 56.287 -0.046 0.000 0.988 320 K CB 0.074 32.567 32.500 -0.012 0.000 0.887 320 K HN 0.320 nan 8.250 nan 0.000 0.509 321 P HA -0.251 nan 4.420 nan 0.000 0.215 321 P C 1.136 178.417 177.300 -0.031 0.000 1.157 321 P CA 1.700 64.776 63.100 -0.040 0.000 0.874 321 P CB 0.104 31.789 31.700 -0.024 0.000 0.790 322 E N 0.333 120.528 120.200 -0.009 0.000 2.209 322 E HA -0.225 4.124 4.350 -0.002 0.000 0.196 322 E C 1.668 178.287 176.600 0.031 0.000 0.993 322 E CA 1.550 57.961 56.400 0.018 0.000 0.819 322 E CB -0.992 28.726 29.700 0.031 0.000 0.745 322 E HN 0.025 nan 8.360 nan 0.000 0.477 323 K N -0.359 120.040 120.400 -0.001 0.000 2.160 323 K HA -0.119 4.200 4.320 -0.002 0.000 0.206 323 K C 1.507 178.127 176.600 0.033 0.000 1.047 323 K CA 1.451 57.742 56.287 0.007 0.000 0.930 323 K CB -0.207 32.175 32.500 -0.198 0.000 0.720 323 K HN 0.327 nan 8.250 nan 0.000 0.450 324 M N 0.420 120.010 119.600 -0.017 0.000 2.383 324 M HA 0.064 4.544 4.480 -0.002 0.000 0.247 324 M C 1.537 177.866 176.300 0.049 0.000 1.117 324 M CA 0.409 55.721 55.300 0.020 0.000 0.995 324 M CB 0.323 32.901 32.600 -0.037 0.000 1.480 324 M HN -0.083 nan 8.290 nan 0.000 0.485 325 K N -0.010 120.421 120.400 0.053 0.000 2.026 325 K HA -0.127 4.192 4.320 -0.002 0.000 0.208 325 K C 1.729 178.374 176.600 0.075 0.000 1.048 325 K CA 1.616 57.936 56.287 0.055 0.000 0.929 325 K CB -0.022 32.508 32.500 0.051 0.000 0.713 325 K HN 0.369 nan 8.250 nan 0.000 0.439 326 A N 0.611 123.490 122.820 0.098 0.000 1.877 326 A HA -0.147 4.172 4.320 -0.002 0.000 0.216 326 A C 2.223 179.876 177.584 0.115 0.000 1.186 326 A CA 2.271 54.374 52.037 0.110 0.000 0.620 326 A CB -1.096 17.978 19.000 0.124 0.000 0.822 326 A HN 0.435 nan 8.150 nan 0.000 0.443 327 T N -0.238 114.388 114.554 0.120 0.000 2.684 327 T HA -0.159 4.190 4.350 -0.002 0.000 0.267 327 T C 2.022 176.773 174.700 0.085 0.000 1.036 327 T CA 1.706 63.873 62.100 0.113 0.000 1.148 327 T CB -0.258 68.689 68.868 0.133 0.000 0.863 327 T HN 0.525 nan 8.240 nan 0.000 0.436 328 R N 0.737 121.277 120.500 0.068 0.000 2.148 328 R HA -0.040 4.299 4.340 -0.002 0.000 0.227 328 R C 2.096 178.430 176.300 0.057 0.000 1.103 328 R CA 1.080 57.208 56.100 0.046 0.000 0.983 328 R CB -0.190 30.126 30.300 0.027 0.000 0.874 328 R HN 0.313 nan 8.270 nan 0.000 0.451 329 D N 0.093 120.540 120.400 0.078 0.000 2.117 329 D HA -0.107 4.532 4.640 -0.002 0.000 0.197 329 D C 1.864 178.247 176.300 0.139 0.000 0.987 329 D CA 0.947 55.004 54.000 0.093 0.000 0.829 329 D CB -0.001 40.861 40.800 0.103 0.000 0.961 329 D HN -0.050 nan 8.370 nan 0.000 0.460 330 V N 0.794 120.811 119.914 0.172 0.000 2.358 330 V HA -0.175 3.944 4.120 -0.002 0.000 0.246 330 V C 2.395 178.613 176.094 0.206 0.000 1.047 330 V CA 0.933 63.390 62.300 0.262 0.000 1.035 330 V CB -0.354 31.589 31.823 0.201 0.000 0.658 330 V HN 0.169 nan 8.190 nan 0.000 0.452 331 L N 0.262 121.547 121.223 0.103 0.000 2.079 331 L HA -0.140 4.199 4.340 -0.002 0.000 0.210 331 L C 2.534 179.425 176.870 0.035 0.000 1.081 331 L CA 2.499 57.369 54.840 0.050 0.000 0.752 331 L CB -0.786 41.279 42.059 0.011 0.000 0.896 331 L HN 0.330 nan 8.230 nan 0.000 0.433 332 S N -0.991 114.729 115.700 0.034 0.000 2.428 332 S HA -0.073 4.396 4.470 -0.002 0.000 0.230 332 S C 1.655 176.235 174.600 -0.034 0.000 1.014 332 S CA 1.128 59.326 58.200 -0.002 0.000 0.957 332 S CB -0.348 62.853 63.200 0.002 0.000 0.784 332 S HN 0.661 nan 8.310 nan 0.000 0.499 333 N N -0.783 117.899 118.700 -0.030 0.000 2.322 333 N HA 0.175 4.914 4.740 -0.002 0.000 0.181 333 N C 0.116 175.349 175.510 -0.462 0.000 1.088 333 N CA 0.513 53.426 53.050 -0.227 0.000 0.885 333 N CB 0.281 38.617 38.487 -0.252 0.000 1.013 333 N HN 0.507 nan 8.380 nan 0.000 0.472 334 Y N -0.453 119.874 120.300 0.044 0.000 2.435 334 Y HA 0.332 4.881 4.550 -0.002 0.000 0.270 334 Y C 1.518 177.407 175.900 -0.017 0.000 1.093 334 Y CA 0.251 58.368 58.100 0.029 0.000 1.226 334 Y CB 0.687 39.065 38.460 -0.137 0.000 1.289 334 Y HN -0.010 nan 8.280 nan 0.000 0.529 335 G N 1.496 110.351 108.800 0.091 0.000 2.584 335 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.229 335 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.229 335 G C -0.613 174.311 174.900 0.039 0.000 1.320 335 G CA -0.268 44.850 45.100 0.031 0.000 0.891 335 G HN 0.243 nan 8.290 nan 0.000 0.573 336 N N 1.058 119.790 118.700 0.054 0.000 2.558 336 N HA 0.422 5.161 4.740 -0.002 0.000 0.233 336 N C 1.076 176.704 175.510 0.198 0.000 1.038 336 N CA -0.242 52.879 53.050 0.118 0.000 0.934 336 N CB 0.046 38.632 38.487 0.165 0.000 1.175 336 N HN 0.479 nan 8.380 nan 0.000 0.512 337 M N 1.785 121.443 119.600 0.096 0.000 2.631 337 M HA 0.040 4.519 4.480 -0.002 0.000 0.241 337 M C 1.079 177.433 176.300 0.091 0.000 1.255 337 M CA -0.194 55.135 55.300 0.048 0.000 0.983 337 M CB -0.387 32.122 32.600 -0.152 0.000 1.580 337 M HN 0.601 nan 8.290 nan 0.000 0.464 338 S N 1.108 116.929 115.700 0.201 0.000 4.054 338 S HA -0.312 4.157 4.470 -0.002 0.000 0.618 338 S C 1.463 176.107 174.600 0.074 0.000 2.026 338 S CA 2.173 60.467 58.200 0.156 0.000 4.205 338 S CB -1.312 61.894 63.200 0.009 0.000 0.233 338 S HN 0.736 nan 8.310 nan 0.000 0.612 339 S N 1.619 117.307 115.700 -0.021 0.000 2.465 339 S HA 0.099 4.569 4.470 -0.002 0.000 0.241 339 S C 1.815 176.507 174.600 0.154 0.000 1.000 339 S CA 1.756 59.955 58.200 -0.002 0.000 0.964 339 S CB -0.822 62.364 63.200 -0.022 0.000 0.763 339 S HN 1.579 nan 8.310 nan 0.000 0.512 340 A N 0.195 123.107 122.820 0.155 0.000 2.123 340 A HA 0.162 4.481 4.320 -0.002 0.000 0.214 340 A C 2.313 180.070 177.584 0.288 0.000 1.152 340 A CA 0.699 52.902 52.037 0.276 0.000 0.728 340 A CB -1.228 17.871 19.000 0.166 0.000 0.814 340 A HN 0.674 nan 8.150 nan 0.000 0.464 341 C N -0.585 118.786 119.300 0.119 0.000 2.413 341 C HA -0.149 4.311 4.460 -0.002 0.000 0.277 341 C C 2.813 177.855 174.990 0.086 0.000 1.228 341 C CA 1.506 60.566 59.018 0.071 0.000 1.731 341 C CB -1.341 26.482 27.740 0.139 0.000 2.042 341 C HN 0.682 nan 8.230 nan 0.000 0.468 342 V N -1.546 118.334 119.914 -0.058 0.000 2.568 342 V HA -0.196 3.923 4.120 -0.002 0.000 0.253 342 V C 1.858 177.735 176.094 -0.362 0.000 1.072 342 V CA 2.133 64.274 62.300 -0.265 0.000 1.084 342 V CB -1.269 30.258 31.823 -0.494 0.000 0.676 342 V HN 0.510 nan 8.190 nan 0.000 0.469 343 F N -1.052 118.948 119.950 0.083 0.000 2.416 343 F HA 0.266 4.792 4.527 -0.002 0.000 0.296 343 F C 2.006 177.824 175.800 0.030 0.000 1.099 343 F CA 0.849 58.864 58.000 0.026 0.000 1.427 343 F CB -0.438 38.555 39.000 -0.012 0.000 1.079 343 F HN 0.089 nan 8.300 nan 0.000 0.536 344 F N 0.347 120.314 119.950 0.028 0.000 2.206 344 F HA -0.080 4.446 4.527 -0.001 0.000 0.298 344 F C 2.196 177.983 175.800 -0.022 0.000 1.090 344 F CA 1.024 58.986 58.000 -0.063 0.000 1.323 344 F CB -0.645 38.230 39.000 -0.208 0.000 1.028 344 F HN -0.115 nan 8.300 nan 0.000 0.492 345 I N -0.876 119.798 120.570 0.172 0.000 2.286 345 I HA -0.307 3.862 4.170 -0.002 0.000 0.245 345 I C 2.515 178.672 176.117 0.067 0.000 1.104 345 I CA 1.132 62.498 61.300 0.110 0.000 1.397 345 I CB -0.407 37.643 38.000 0.083 0.000 1.072 345 I HN 0.156 nan 8.210 nan 0.000 0.417 346 M N 0.821 120.431 119.600 0.017 0.000 2.086 346 M HA -0.267 4.212 4.480 -0.002 0.000 0.261 346 M C 1.913 178.272 176.300 0.098 0.000 1.067 346 M CA 2.115 57.407 55.300 -0.014 0.000 1.116 346 M CB -0.204 32.356 32.600 -0.067 0.000 1.348 346 M HN 0.121 nan 8.290 nan 0.000 0.407 347 D N 0.200 120.645 120.400 0.075 0.000 2.092 347 D HA -0.197 4.442 4.640 -0.002 0.000 0.193 347 D C 1.860 178.192 176.300 0.054 0.000 0.994 347 D CA 1.344 55.370 54.000 0.045 0.000 0.828 347 D CB -0.248 40.512 40.800 -0.067 0.000 0.963 347 D HN 0.347 nan 8.370 nan 0.000 0.450 348 L N 0.228 121.490 121.223 0.065 0.000 2.042 348 L HA -0.106 4.233 4.340 -0.002 0.000 0.210 348 L C 2.377 179.293 176.870 0.077 0.000 1.076 348 L CA 1.894 56.783 54.840 0.081 0.000 0.749 348 L CB -0.775 41.355 42.059 0.117 0.000 0.893 348 L HN 0.202 nan 8.230 nan 0.000 0.432 349 M N -0.468 119.185 119.600 0.088 0.000 2.080 349 M HA -0.269 4.210 4.480 -0.002 0.000 0.260 349 M C 2.323 178.661 176.300 0.062 0.000 1.068 349 M CA 2.302 57.649 55.300 0.079 0.000 1.109 349 M CB -0.173 32.477 32.600 0.083 0.000 1.342 349 M HN 0.422 nan 8.290 nan 0.000 0.405 350 R N -0.009 120.551 120.500 0.100 0.000 2.115 350 R HA -0.015 4.324 4.340 -0.002 0.000 0.226 350 R C 1.817 178.114 176.300 -0.005 0.000 1.100 350 R CA 1.063 57.177 56.100 0.024 0.000 0.980 350 R CB -0.717 29.598 30.300 0.025 0.000 0.875 350 R HN 0.237 nan 8.270 nan 0.000 0.445 351 K N 1.144 121.555 120.400 0.019 0.000 2.001 351 K HA -0.024 4.295 4.320 -0.002 0.000 0.208 351 K C 1.841 178.446 176.600 0.009 0.000 1.048 351 K CA 1.250 57.543 56.287 0.010 0.000 0.932 351 K CB -0.188 32.326 32.500 0.022 0.000 0.715 351 K HN 0.150 nan 8.250 nan 0.000 0.437 352 K N 0.991 121.404 120.400 0.022 0.000 2.057 352 K HA -0.017 4.303 4.320 -0.002 0.000 0.207 352 K C 2.321 178.924 176.600 0.005 0.000 1.049 352 K CA 0.951 57.251 56.287 0.021 0.000 0.931 352 K CB -0.390 32.131 32.500 0.035 0.000 0.714 352 K HN 0.016 nan 8.250 nan 0.000 0.440 353 S N 1.586 117.281 115.700 -0.009 0.000 2.383 353 S HA -0.145 4.324 4.470 -0.002 0.000 0.229 353 S C 1.852 176.431 174.600 -0.036 0.000 1.030 353 S CA 1.001 59.183 58.200 -0.030 0.000 1.002 353 S CB -0.223 62.938 63.200 -0.065 0.000 0.829 353 S HN 0.194 nan 8.310 nan 0.000 0.467 354 L N 2.655 123.855 121.223 -0.038 0.000 2.027 354 L HA -0.105 4.235 4.340 -0.002 0.000 0.206 354 L C 2.227 179.083 176.870 -0.023 0.000 1.074 354 L CA 1.999 56.816 54.840 -0.038 0.000 0.745 354 L CB -0.952 41.083 42.059 -0.040 0.000 0.898 354 L HN 0.432 nan 8.230 nan 0.000 0.433 355 E N -0.478 119.715 120.200 -0.012 0.000 2.268 355 E HA -0.124 4.225 4.350 -0.002 0.000 0.195 355 E C 1.714 178.312 176.600 -0.003 0.000 0.995 355 E CA 0.966 57.363 56.400 -0.005 0.000 0.836 355 E CB -0.449 29.252 29.700 0.003 0.000 0.763 355 E HN 0.530 nan 8.360 nan 0.000 0.491 356 A N 1.154 123.971 122.820 -0.004 0.000 2.251 356 A HA 0.371 4.690 4.320 -0.002 0.000 0.209 356 A C 1.838 179.419 177.584 -0.006 0.000 1.187 356 A CA 0.485 52.522 52.037 -0.001 0.000 0.823 356 A CB -0.350 18.652 19.000 0.004 0.000 0.846 356 A HN 0.427 nan 8.150 nan 0.000 0.486 357 G N -0.612 108.180 108.800 -0.013 0.000 2.160 357 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.251 357 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.251 357 G C 0.151 175.040 174.900 -0.019 0.000 1.008 357 G CA 0.377 45.468 45.100 -0.016 0.000 0.724 357 G HN 0.445 nan 8.290 nan 0.000 0.514 358 L N -0.540 120.669 121.223 -0.022 0.000 2.476 358 L HA 0.231 4.570 4.340 -0.002 0.000 0.264 358 L C 2.102 178.950 176.870 -0.037 0.000 1.224 358 L CA 0.427 55.252 54.840 -0.024 0.000 0.821 358 L CB 0.353 42.398 42.059 -0.025 0.000 1.101 358 L HN 0.404 nan 8.230 nan 0.000 0.488 359 K N -0.642 119.738 120.400 -0.033 0.000 2.366 359 K HA 0.025 4.344 4.320 -0.002 0.000 0.198 359 K C 0.486 177.044 176.600 -0.069 0.000 1.044 359 K CA 0.641 56.903 56.287 -0.042 0.000 0.973 359 K CB -0.148 32.336 32.500 -0.026 0.000 0.767 359 K HN 0.757 nan 8.250 nan 0.000 0.475 360 T N -2.565 111.938 114.554 -0.086 0.000 2.865 360 T HA 0.154 4.504 4.350 -0.002 0.000 0.294 360 T C 0.962 175.545 174.700 -0.195 0.000 1.119 360 T CA -0.385 61.631 62.100 -0.141 0.000 1.007 360 T CB 1.690 70.483 68.868 -0.125 0.000 1.225 360 T HN 0.110 nan 8.240 nan 0.000 0.515 361 T N -1.816 112.551 114.554 -0.313 0.000 2.962 361 T HA 0.163 4.513 4.350 -0.002 0.000 0.270 361 T C 1.540 176.041 174.700 -0.331 0.000 1.088 361 T CA 0.822 62.687 62.100 -0.392 0.000 1.127 361 T CB -0.695 67.695 68.868 -0.796 0.000 0.883 361 T HN 1.037 nan 8.240 nan 0.000 0.493 362 G N 1.393 109.924 108.800 -0.449 0.000 3.717 362 G HA2 0.397 4.356 3.960 -0.002 0.000 0.258 362 G HA3 0.397 4.356 3.960 -0.002 0.000 0.258 362 G C -0.102 174.536 174.900 -0.437 0.000 1.088 362 G CA -0.681 43.846 45.100 -0.955 0.000 1.737 362 G HN 0.552 nan 8.290 nan 0.000 0.648 363 E N -0.903 119.182 120.200 -0.191 0.000 2.586 363 E HA -0.284 4.066 4.350 -0.002 0.000 0.259 363 E C 1.487 178.087 176.600 0.000 0.000 1.107 363 E CA 0.456 56.834 56.400 -0.038 0.000 0.754 363 E CB -1.576 28.154 29.700 0.049 0.000 1.335 363 E HN 1.318 nan 8.360 nan 0.000 0.411 364 G N -0.525 108.253 108.800 -0.036 0.000 2.184 364 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.264 364 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.264 364 G C 0.292 175.218 174.900 0.043 0.000 0.975 364 G CA 0.727 45.825 45.100 -0.004 0.000 0.642 364 G HN 0.286 nan 8.290 nan 0.000 0.536 365 L N 0.063 121.348 121.223 0.102 0.000 2.344 365 L HA 0.509 4.848 4.340 -0.002 0.000 0.272 365 L C 0.996 177.993 176.870 0.213 0.000 1.035 365 L CA -1.126 53.835 54.840 0.202 0.000 0.807 365 L CB 0.896 43.159 42.059 0.341 0.000 1.237 365 L HN -0.115 nan 8.230 nan 0.000 0.442 366 D N 0.564 121.057 120.400 0.156 0.000 2.120 366 D HA -0.041 4.598 4.640 -0.002 0.000 0.202 366 D C -0.084 176.143 176.300 -0.123 0.000 0.972 366 D CA 1.366 55.335 54.000 -0.052 0.000 0.837 366 D CB 0.154 40.847 40.800 -0.179 0.000 0.989 366 D HN 0.314 nan 8.370 nan 0.000 0.469 367 W N 0.356 121.785 121.300 0.215 0.000 2.578 367 W HA 0.600 5.259 4.660 -0.002 0.000 0.346 367 W C 0.571 176.879 176.519 -0.350 0.000 1.075 367 W CA -0.623 56.766 57.345 0.074 0.000 1.233 367 W CB 1.734 31.246 29.460 0.087 0.000 1.358 367 W HN -0.156 nan 8.180 nan 0.000 0.574 368 G N -0.159 108.297 108.800 -0.573 0.000 2.660 368 G HA2 0.556 4.515 3.960 -0.002 0.000 0.290 368 G HA3 0.556 4.515 3.960 -0.002 0.000 0.290 368 G C -2.322 172.152 174.900 -0.710 0.000 1.432 368 G CA -0.802 43.361 45.100 -1.563 0.000 0.807 368 G HN 0.570 nan 8.290 nan 0.000 0.485 369 V N 0.248 119.703 119.914 -0.765 0.000 2.823 369 V HA 0.881 5.000 4.120 -0.002 0.000 0.312 369 V C -1.230 174.464 176.094 -0.665 0.000 1.072 369 V CA -0.968 60.937 62.300 -0.657 0.000 0.937 369 V CB 1.768 33.114 31.823 -0.796 0.000 1.013 369 V HN 0.934 nan 8.190 nan 0.000 0.430 370 L N 5.632 126.456 121.223 -0.664 0.000 2.381 370 L HA 0.725 5.064 4.340 -0.002 0.000 0.274 370 L C -1.831 174.663 176.870 -0.628 0.000 0.988 370 L CA -0.271 54.279 54.840 -0.483 0.000 0.824 370 L CB 1.692 43.535 42.059 -0.360 0.000 1.263 370 L HN 0.642 nan 8.230 nan 0.000 0.410 371 F N 2.416 122.211 119.950 -0.258 0.000 2.522 371 F HA 0.795 5.321 4.527 -0.002 0.000 0.324 371 F C 0.707 176.157 175.800 -0.584 0.000 1.077 371 F CA -0.657 57.083 58.000 -0.432 0.000 0.944 371 F CB 2.301 41.002 39.000 -0.499 0.000 1.175 371 F HN 0.451 nan 8.300 nan 0.000 0.468 372 G N 1.958 110.515 108.800 -0.406 0.000 2.590 372 G HA2 0.656 4.615 3.960 -0.002 0.000 0.310 372 G HA3 0.656 4.615 3.960 -0.002 0.000 0.310 372 G C -2.014 172.655 174.900 -0.386 0.000 1.347 372 G CA -0.419 44.475 45.100 -0.344 0.000 0.963 372 G HN 0.282 nan 8.290 nan 0.000 0.494 373 F N 0.987 121.046 119.950 0.182 0.000 2.529 373 F HA 0.837 5.363 4.527 -0.002 0.000 0.320 373 F C 0.662 176.604 175.800 0.235 0.000 1.118 373 F CA -0.710 57.415 58.000 0.208 0.000 0.915 373 F CB 2.572 41.706 39.000 0.223 0.000 1.161 373 F HN 0.815 nan 8.300 nan 0.000 0.445 374 G N 1.711 110.804 108.800 0.488 0.000 2.634 374 G HA2 0.570 4.529 3.960 -0.002 0.000 0.309 374 G HA3 0.570 4.529 3.960 -0.002 0.000 0.309 374 G C -3.344 171.773 174.900 0.362 0.000 1.299 374 G CA -1.598 43.792 45.100 0.483 0.000 0.798 374 G HN 0.216 nan 8.290 nan 0.000 0.490 375 P HA 0.163 nan 4.420 nan 0.000 0.265 375 P C 1.105 178.471 177.300 0.110 0.000 1.167 375 P CA 2.384 65.572 63.100 0.147 0.000 0.760 375 P CB 0.565 32.337 31.700 0.119 0.000 0.783 376 G N 2.469 111.269 108.800 -0.001 0.000 2.196 376 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.268 376 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.268 376 G C 0.188 175.106 174.900 0.031 0.000 0.975 376 G CA -0.022 45.076 45.100 -0.003 0.000 0.648 376 G HN 0.731 nan 8.290 nan 0.000 0.538 377 L N -0.376 120.875 121.223 0.047 0.000 3.295 377 L HA -0.124 4.215 4.340 -0.002 0.000 0.686 377 L C 0.239 177.109 176.870 0.000 0.000 1.088 377 L CA 1.670 56.543 54.840 0.055 0.000 1.255 377 L CB -2.246 39.845 42.059 0.053 0.000 1.713 377 L HN 0.512 nan 8.230 nan 0.000 0.868 378 T N 5.236 119.753 114.554 -0.061 0.000 2.867 378 T HA 0.740 5.089 4.350 -0.002 0.000 0.282 378 T C 0.529 175.159 174.700 -0.117 0.000 1.000 378 T CA -0.406 61.533 62.100 -0.269 0.000 1.042 378 T CB 1.676 70.007 68.868 -0.895 0.000 0.973 378 T HN 0.356 nan 8.240 nan 0.000 0.465 379 I N 2.896 123.416 120.570 -0.084 0.000 2.410 379 I HA 0.293 4.462 4.170 -0.002 0.000 0.286 379 I C -0.046 176.061 176.117 -0.017 0.000 1.009 379 I CA -0.783 60.552 61.300 0.058 0.000 1.111 379 I CB 1.604 39.700 38.000 0.159 0.000 1.262 379 I HN 0.391 nan 8.210 nan 0.000 0.443 380 E N 4.994 125.180 120.200 -0.024 0.000 2.146 380 E HA 0.351 4.700 4.350 -0.002 0.000 0.282 380 E C -0.753 175.829 176.600 -0.031 0.000 0.989 380 E CA -0.282 56.092 56.400 -0.044 0.000 0.799 380 E CB 1.998 31.681 29.700 -0.028 0.000 1.088 380 E HN 0.400 nan 8.360 nan 0.000 0.397 381 T N 2.407 116.911 114.554 -0.084 0.000 2.864 381 T HA 0.313 4.662 4.350 -0.002 0.000 0.310 381 T C -0.246 174.255 174.700 -0.331 0.000 1.040 381 T CA -0.469 61.480 62.100 -0.251 0.000 0.977 381 T CB 0.850 69.660 68.868 -0.097 0.000 0.976 381 T HN 0.072 nan 8.240 nan 0.000 0.459 382 V N 4.378 124.037 119.914 -0.424 0.000 2.417 382 V HA 0.426 4.545 4.120 -0.002 0.000 0.291 382 V C 0.172 176.035 176.094 -0.385 0.000 1.024 382 V CA -0.827 61.273 62.300 -0.333 0.000 0.861 382 V CB 1.729 33.400 31.823 -0.252 0.000 0.985 382 V HN 0.632 nan 8.190 nan 0.000 0.436 383 V N 6.820 126.537 119.914 -0.329 0.000 2.465 383 V HA 0.471 4.590 4.120 -0.002 0.000 0.279 383 V C -0.088 175.947 176.094 -0.099 0.000 1.045 383 V CA -0.306 61.819 62.300 -0.293 0.000 0.938 383 V CB 1.361 32.940 31.823 -0.407 0.000 0.986 383 V HN 0.620 nan 8.190 nan 0.000 0.467 384 L N 5.195 126.395 121.223 -0.039 0.000 2.385 384 L HA 0.627 4.966 4.340 -0.002 0.000 0.273 384 L C -0.132 176.847 176.870 0.181 0.000 0.990 384 L CA -0.760 54.119 54.840 0.065 0.000 0.821 384 L CB 2.117 44.188 42.059 0.020 0.000 1.279 384 L HN 0.459 nan 8.230 nan 0.000 0.412 385 R N 1.851 122.425 120.500 0.122 0.000 2.312 385 R HA 0.389 4.728 4.340 -0.002 0.000 0.311 385 R C -0.205 176.162 176.300 0.112 0.000 1.004 385 R CA -0.172 55.847 56.100 -0.135 0.000 0.902 385 R CB 1.796 31.868 30.300 -0.380 0.000 1.073 385 R HN 0.817 nan 8.270 nan 0.000 0.457 386 S N 3.442 119.213 115.700 0.120 0.000 2.632 386 S HA 0.470 4.939 4.470 -0.002 0.000 0.267 386 S C 0.343 174.843 174.600 -0.166 0.000 1.276 386 S CA -0.731 57.490 58.200 0.035 0.000 0.998 386 S CB 1.067 64.260 63.200 -0.012 0.000 0.953 386 S HN 0.425 nan 8.310 nan 0.000 0.547 387 M N 1.505 120.924 119.600 -0.302 0.000 2.508 387 M HA 0.559 5.038 4.480 -0.002 0.000 0.327 387 M C 0.472 176.645 176.300 -0.213 0.000 1.160 387 M CA -0.918 54.238 55.300 -0.239 0.000 0.980 387 M CB 1.354 33.803 32.600 -0.252 0.000 1.693 387 M HN 0.991 nan 8.290 nan 0.000 0.452 388 A N 2.469 125.199 122.820 -0.149 0.000 2.475 388 A HA 0.513 4.833 4.320 -0.002 0.000 0.239 388 A C 0.655 178.170 177.584 -0.115 0.000 1.087 388 A CA -0.262 51.705 52.037 -0.116 0.000 0.779 388 A CB 0.012 18.961 19.000 -0.085 0.000 1.036 388 A HN 0.815 nan 8.150 nan 0.000 0.506 389 I N 0.000 120.516 120.570 -0.090 0.000 2.984 389 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 389 I CA 0.000 61.253 61.300 -0.078 0.000 1.566 389 I CB 0.000 37.961 38.000 -0.065 0.000 1.214 389 I HN 0.000 nan 8.210 nan 0.000 0.494