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 3nig_1_C DATA FIRST_RESID 1 DATA SEQUENCE LNLDPVQLTF YAGPNGSQFG FSLDFHKDSH GRVAIVVGAP RTLGPSQEET DATA SEQUENCE GGVFLcPWRA EGGQcPSLLF DLRDETRNVG SQTLQTFKAR QGLGASVVSW DATA SEQUENCE SDVIVAcAPW QHWNVLEKTE EAEKTPVGSc FLAQPESGRR AEYSPcRGNT DATA SEQUENCE LSRIYVENDF SWDKRYcEAG FSSVVTQAGE LVLGAPGGYY FLGLLAQAPV DATA SEQUENCE ADIFSSYRPG ILLWHVSSQS LSFDSSNPEY FDGYWGYSVA VGEFDGDLNT DATA SEQUENCE TEYVVGAPTW SWTLGAVEIL DSYYQRLHRL RGEQMASYFG HSVAVTDVNG DATA SEQUENCE DGRHDLLVGA PLYMESRADR KLAEVGRVYL FLQPRGPHAL GAPSLLLTGT DATA SEQUENCE QLYGRFGSAI APLGDLDRDG YNDIAVAAPY GGPSGRGQVL VFLGQSEGLR DATA SEQUENCE SRPSQVLDSP FPTGSAFGFS LRGAVDIDDN GYPDLIVGAY GANQVAVYRA DATA SEQUENCE QPV 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.861 176.870 -0.014 0.000 1.165 1 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 1 L CB 0.000 42.064 42.059 0.008 0.000 0.961 2 N N 0.422 119.115 118.700 -0.010 0.000 2.291 2 N HA 0.236 4.976 4.740 -0.000 0.000 0.244 2 N C -0.277 175.219 175.510 -0.024 0.000 1.216 2 N CA -0.195 52.836 53.050 -0.032 0.000 0.879 2 N CB 0.424 38.871 38.487 -0.067 0.000 1.167 2 N HN 0.321 nan 8.380 nan 0.000 0.515 3 L N 0.873 122.099 121.223 0.006 0.000 2.439 3 L HA 0.145 4.485 4.340 -0.000 0.000 0.269 3 L C 0.340 177.254 176.870 0.074 0.000 1.179 3 L CA -0.150 54.720 54.840 0.050 0.000 0.828 3 L CB 0.474 42.561 42.059 0.046 0.000 1.106 3 L HN 0.011 nan 8.230 nan 0.000 0.467 4 D N 3.987 124.459 120.400 0.119 0.000 2.359 4 D HA 0.201 4.841 4.640 -0.000 0.000 0.230 4 D C -1.932 174.470 176.300 0.171 0.000 1.118 4 D CA -1.971 52.089 54.000 0.101 0.000 0.844 4 D CB 1.444 42.280 40.800 0.060 0.000 1.059 4 D HN 0.174 nan 8.370 nan 0.000 0.493 5 P HA 0.088 nan 4.420 nan 0.000 0.261 5 P C 0.759 178.114 177.300 0.091 0.000 1.352 5 P CA -0.056 63.155 63.100 0.184 0.000 0.891 5 P CB 0.869 32.646 31.700 0.128 0.000 1.383 6 V N -0.421 119.523 119.914 0.050 0.000 2.627 6 V HA 0.096 4.216 4.120 -0.000 0.000 0.239 6 V C 1.052 177.149 176.094 0.004 0.000 1.077 6 V CA 1.026 63.340 62.300 0.024 0.000 1.103 6 V CB -0.462 31.372 31.823 0.019 0.000 0.802 6 V HN 0.046 nan 8.190 nan 0.000 0.482 7 Q N 1.283 121.079 119.800 -0.008 0.000 2.569 7 Q HA 0.475 4.815 4.340 -0.000 0.000 0.226 7 Q C -0.943 174.998 176.000 -0.097 0.000 1.136 7 Q CA -0.090 55.696 55.803 -0.029 0.000 0.947 7 Q CB 0.838 29.572 28.738 -0.006 0.000 1.218 7 Q HN 0.470 nan 8.270 nan 0.000 0.547 8 L N 0.373 121.468 121.223 -0.214 0.000 2.454 8 L HA 0.555 4.895 4.340 -0.000 0.000 0.256 8 L C 0.387 176.974 176.870 -0.473 0.000 1.136 8 L CA -0.611 53.935 54.840 -0.491 0.000 0.804 8 L CB 1.069 42.587 42.059 -0.901 0.000 1.181 8 L HN 0.298 nan 8.230 nan 0.000 0.469 9 T N 0.536 114.771 114.554 -0.532 0.000 2.829 9 T HA 0.611 4.961 4.350 -0.000 0.000 0.280 9 T C -0.839 173.542 174.700 -0.532 0.000 0.999 9 T CA -0.255 61.622 62.100 -0.373 0.000 0.983 9 T CB 0.971 69.800 68.868 -0.065 0.000 0.968 9 T HN 0.140 nan 8.240 nan 0.000 0.446 10 F N 1.949 121.829 119.950 -0.117 0.000 2.507 10 F HA 0.578 5.105 4.527 -0.000 0.000 0.325 10 F C -0.529 175.183 175.800 -0.148 0.000 1.116 10 F CA -1.047 56.955 58.000 0.004 0.000 0.930 10 F CB 1.360 40.392 39.000 0.053 0.000 1.146 10 F HN 0.490 nan 8.300 nan 0.000 0.447 11 Y N 1.452 121.958 120.300 0.343 0.000 2.446 11 Y HA 0.767 5.317 4.550 -0.000 0.000 0.338 11 Y C -0.019 175.967 175.900 0.144 0.000 1.055 11 Y CA -1.091 57.156 58.100 0.244 0.000 1.101 11 Y CB 2.042 40.708 38.460 0.344 0.000 1.221 11 Y HN 0.670 nan 8.280 nan 0.000 0.460 12 A N 1.161 123.930 122.820 -0.085 0.000 2.449 12 A HA 0.846 5.166 4.320 -0.000 0.000 0.302 12 A C -0.369 176.530 177.584 -1.142 0.000 1.048 12 A CA -0.223 51.533 52.037 -0.469 0.000 0.708 12 A CB 1.113 19.984 19.000 -0.215 0.000 1.274 12 A HN 0.874 nan 8.150 nan 0.000 0.410 13 G N 0.425 108.361 108.800 -1.441 0.000 2.820 13 G HA2 0.747 4.707 3.960 -0.000 0.000 0.291 13 G HA3 0.747 4.707 3.960 -0.000 0.000 0.291 13 G C -3.044 171.559 174.900 -0.495 0.000 1.323 13 G CA -1.823 42.502 45.100 -1.292 0.000 1.055 13 G HN 0.516 nan 8.290 nan 0.000 0.520 14 P HA 0.135 nan 4.420 nan 0.000 0.272 14 P C -0.474 176.792 177.300 -0.058 0.000 1.230 14 P CA -0.618 62.418 63.100 -0.106 0.000 0.788 14 P CB 0.465 32.168 31.700 0.005 0.000 0.949 15 N N 1.110 119.787 118.700 -0.038 0.000 2.454 15 N HA 0.233 4.973 4.740 -0.000 0.000 0.260 15 N C 1.535 177.055 175.510 0.016 0.000 1.218 15 N CA 1.541 54.582 53.050 -0.015 0.000 0.904 15 N CB -0.398 38.079 38.487 -0.015 0.000 1.065 15 N HN 0.768 nan 8.380 nan 0.000 0.462 16 G N 0.473 109.292 108.800 0.032 0.000 2.176 16 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.253 16 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.253 16 G C 0.842 175.785 174.900 0.072 0.000 0.979 16 G CA 0.676 45.804 45.100 0.048 0.000 0.641 16 G HN 0.693 nan 8.290 nan 0.000 0.530 17 S N -0.517 115.240 115.700 0.095 0.000 2.548 17 S HA 0.259 4.729 4.470 -0.000 0.000 0.215 17 S C 1.239 175.938 174.600 0.166 0.000 0.976 17 S CA 1.161 59.441 58.200 0.133 0.000 0.908 17 S CB -0.090 63.214 63.200 0.174 0.000 0.781 17 S HN 1.018 nan 8.310 nan 0.000 0.519 18 Q N -0.254 119.662 119.800 0.194 0.000 2.480 18 Q HA -0.205 4.135 4.340 -0.000 0.000 0.265 18 Q C -0.428 175.770 176.000 0.330 0.000 1.072 18 Q CA 0.524 56.496 55.803 0.282 0.000 1.018 18 Q CB -2.414 26.418 28.738 0.158 0.000 1.433 18 Q HN 0.742 nan 8.270 nan 0.000 0.513 19 F N 0.754 120.775 119.950 0.119 0.000 2.604 19 F HA 0.137 4.664 4.527 -0.000 0.000 0.393 19 F C 1.499 177.378 175.800 0.132 0.000 1.043 19 F CA 2.279 60.329 58.000 0.083 0.000 1.227 19 F CB 0.316 39.272 39.000 -0.073 0.000 1.016 19 F HN 0.309 nan 8.300 nan 0.000 0.556 20 G N 4.851 113.572 108.800 -0.132 0.000 2.201 20 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.212 20 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.212 20 G C 0.729 175.734 174.900 0.175 0.000 0.994 20 G CA 0.142 45.239 45.100 -0.005 0.000 0.644 20 G HN 0.741 nan 8.290 nan 0.000 0.508 21 F N 2.794 122.798 119.950 0.089 0.000 2.161 21 F HA 0.198 4.725 4.527 -0.000 0.000 0.300 21 F C 1.584 177.455 175.800 0.117 0.000 1.089 21 F CA 2.350 60.400 58.000 0.083 0.000 1.282 21 F CB 0.125 39.048 39.000 -0.128 0.000 1.010 21 F HN 0.551 nan 8.300 nan 0.000 0.485 22 S N -0.408 115.412 115.700 0.200 0.000 2.627 22 S HA 0.762 5.232 4.470 -0.000 0.000 0.283 22 S C -1.189 173.390 174.600 -0.035 0.000 1.127 22 S CA -0.499 57.734 58.200 0.056 0.000 0.863 22 S CB 2.535 65.787 63.200 0.087 0.000 1.121 22 S HN 0.277 nan 8.310 nan 0.000 0.479 23 L N -1.651 119.527 121.223 -0.075 0.000 2.869 23 L HA 0.968 5.308 4.340 -0.000 0.000 0.265 23 L C -1.529 175.262 176.870 -0.132 0.000 1.011 23 L CA -0.542 54.221 54.840 -0.129 0.000 0.913 23 L CB 0.827 42.776 42.059 -0.182 0.000 1.490 23 L HN 0.815 nan 8.230 nan 0.000 0.410 24 D N -0.790 119.512 120.400 -0.164 0.000 2.653 24 D HA 0.579 5.219 4.640 -0.000 0.000 0.258 24 D C -1.637 174.547 176.300 -0.195 0.000 1.252 24 D CA -0.304 53.614 54.000 -0.137 0.000 0.777 24 D CB 1.603 42.412 40.800 0.015 0.000 1.339 24 D HN 0.381 nan 8.370 nan 0.000 0.422 25 F N 1.126 121.105 119.950 0.048 0.000 2.399 25 F HA 0.379 4.906 4.527 -0.000 0.000 0.342 25 F C 0.547 176.418 175.800 0.117 0.000 1.106 25 F CA -0.027 58.007 58.000 0.057 0.000 1.196 25 F CB 0.815 39.825 39.000 0.017 0.000 1.163 25 F HN 0.226 nan 8.300 nan 0.000 0.547 26 H N 2.281 121.465 119.070 0.191 0.000 2.667 26 H HA 0.424 4.980 4.556 -0.000 0.000 0.353 26 H C -1.282 174.103 175.328 0.095 0.000 1.072 26 H CA -0.910 55.206 56.048 0.115 0.000 1.214 26 H CB 1.096 30.909 29.762 0.084 0.000 1.600 26 H HN 0.501 nan 8.280 nan 0.000 0.527 27 K N 3.978 124.110 120.400 -0.446 0.000 2.235 27 K HA 0.187 4.507 4.320 -0.000 0.000 0.266 27 K C -0.555 175.714 176.600 -0.551 0.000 0.980 27 K CA -0.989 55.091 56.287 -0.344 0.000 0.849 27 K CB 1.138 33.507 32.500 -0.218 0.000 1.098 27 K HN 0.772 nan 8.250 nan 0.000 0.445 28 D N 0.625 120.870 120.400 -0.258 0.000 2.414 28 D HA -0.058 4.582 4.640 -0.000 0.000 0.259 28 D C 0.898 177.133 176.300 -0.108 0.000 1.269 28 D CA -0.469 53.460 54.000 -0.119 0.000 1.028 28 D CB 0.436 41.294 40.800 0.097 0.000 1.093 28 D HN 0.363 nan 8.370 nan 0.000 0.545 29 S N -1.646 113.996 115.700 -0.097 0.000 2.547 29 S HA -0.160 4.310 4.470 -0.000 0.000 0.235 29 S C 0.718 175.101 174.600 -0.361 0.000 0.980 29 S CA 0.606 58.658 58.200 -0.246 0.000 0.941 29 S CB -0.818 62.207 63.200 -0.291 0.000 0.763 29 S HN 0.567 nan 8.310 nan 0.000 0.532 30 H N 0.281 119.317 119.070 -0.056 0.000 2.549 30 H HA 0.469 5.025 4.556 -0.000 0.000 0.279 30 H C 1.678 176.979 175.328 -0.045 0.000 1.018 30 H CA 0.037 56.061 56.048 -0.040 0.000 1.175 30 H CB 0.327 30.078 29.762 -0.017 0.000 1.485 30 H HN 0.466 nan 8.280 nan 0.000 0.543 31 G N 1.092 109.896 108.800 0.007 0.000 2.179 31 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.260 31 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.260 31 G C 0.557 175.453 174.900 -0.005 0.000 0.977 31 G CA 0.028 45.112 45.100 -0.027 0.000 0.641 31 G HN 0.457 nan 8.290 nan 0.000 0.533 32 R N 0.671 121.195 120.500 0.040 0.000 2.370 32 R HA 0.436 4.776 4.340 -0.000 0.000 0.309 32 R C 0.387 176.719 176.300 0.054 0.000 1.059 32 R CA -0.228 55.908 56.100 0.060 0.000 0.981 32 R CB 0.440 30.795 30.300 0.091 0.000 0.972 32 R HN 0.078 nan 8.270 nan 0.000 0.437 33 V N 4.663 124.612 119.914 0.058 0.000 2.530 33 V HA 0.429 4.549 4.120 -0.000 0.000 0.282 33 V C 0.504 176.709 176.094 0.186 0.000 1.048 33 V CA -0.030 62.322 62.300 0.086 0.000 0.997 33 V CB 0.933 32.773 31.823 0.028 0.000 0.987 33 V HN 0.966 nan 8.190 nan 0.000 0.477 34 A N 5.565 128.518 122.820 0.221 0.000 2.389 34 A HA 0.944 5.264 4.320 -0.000 0.000 0.293 34 A C -0.900 176.798 177.584 0.191 0.000 1.186 34 A CA -0.783 51.394 52.037 0.234 0.000 0.828 34 A CB 1.243 20.380 19.000 0.229 0.000 1.369 34 A HN 0.681 nan 8.150 nan 0.000 0.446 35 I N 0.303 120.911 120.570 0.064 0.000 2.406 35 I HA 0.436 4.606 4.170 -0.000 0.000 0.290 35 I C -0.498 175.578 176.117 -0.069 0.000 0.999 35 I CA -0.782 60.474 61.300 -0.074 0.000 1.124 35 I CB 1.868 39.733 38.000 -0.225 0.000 1.289 35 I HN 0.367 nan 8.210 nan 0.000 0.441 36 V N 8.113 127.989 119.914 -0.063 0.000 2.427 36 V HA 0.589 4.709 4.120 -0.000 0.000 0.286 36 V C -0.629 175.402 176.094 -0.106 0.000 1.034 36 V CA -0.204 62.064 62.300 -0.053 0.000 0.893 36 V CB 1.745 33.544 31.823 -0.039 0.000 0.982 36 V HN 0.456 nan 8.190 nan 0.000 0.452 37 V N 6.314 126.169 119.914 -0.099 0.000 2.525 37 V HA 0.655 4.775 4.120 -0.000 0.000 0.299 37 V C 0.633 176.669 176.094 -0.097 0.000 1.034 37 V CA -0.173 61.985 62.300 -0.238 0.000 0.863 37 V CB 1.508 32.935 31.823 -0.659 0.000 0.999 37 V HN 1.034 nan 8.190 nan 0.000 0.423 38 G N 2.806 111.563 108.800 -0.071 0.000 2.415 38 G HA2 0.596 4.556 3.960 -0.000 0.000 0.269 38 G HA3 0.596 4.556 3.960 -0.000 0.000 0.269 38 G C -0.100 174.843 174.900 0.070 0.000 1.209 38 G CA 0.049 45.164 45.100 0.025 0.000 0.835 38 G HN 1.253 nan 8.290 nan 0.000 0.534 39 A N 3.963 126.879 122.820 0.160 0.000 3.082 39 A HA 0.637 4.957 4.320 -0.000 0.000 0.328 39 A C -1.523 176.128 177.584 0.111 0.000 1.089 39 A CA -1.055 51.116 52.037 0.224 0.000 0.802 39 A CB 1.504 20.800 19.000 0.494 0.000 1.138 39 A HN 0.442 nan 8.150 nan 0.000 0.474 40 P HA -0.108 nan 4.420 nan 0.000 0.231 40 P C 0.723 178.002 177.300 -0.035 0.000 1.158 40 P CA 0.893 63.935 63.100 -0.097 0.000 0.763 40 P CB 0.206 31.713 31.700 -0.322 0.000 0.805 41 R N -1.183 119.317 120.500 -0.001 0.000 2.472 41 R HA 0.179 4.519 4.340 -0.000 0.000 0.279 41 R C 0.284 176.619 176.300 0.058 0.000 0.953 41 R CA -0.020 56.090 56.100 0.017 0.000 1.088 41 R CB 0.010 30.310 30.300 -0.000 0.000 1.197 41 R HN 0.077 nan 8.270 nan 0.000 0.536 42 T N 2.384 116.998 114.554 0.101 0.000 2.923 42 T HA -0.021 4.329 4.350 -0.000 0.000 0.304 42 T C 0.653 175.401 174.700 0.081 0.000 1.044 42 T CA 0.440 62.619 62.100 0.132 0.000 1.141 42 T CB 0.638 69.625 68.868 0.200 0.000 1.023 42 T HN 0.111 nan 8.240 nan 0.000 0.533 43 L N 2.890 124.159 121.223 0.076 0.000 2.455 43 L HA 0.326 4.666 4.340 -0.000 0.000 0.272 43 L C 1.376 178.273 176.870 0.044 0.000 1.174 43 L CA -0.277 54.595 54.840 0.052 0.000 0.869 43 L CB 0.134 42.221 42.059 0.047 0.000 1.130 43 L HN 0.793 nan 8.230 nan 0.000 0.474 44 G N 2.945 111.765 108.800 0.034 0.000 2.532 44 G HA2 0.362 4.322 3.960 -0.000 0.000 0.291 44 G HA3 0.362 4.322 3.960 -0.000 0.000 0.291 44 G C -1.904 173.012 174.900 0.026 0.000 1.349 44 G CA -0.749 44.366 45.100 0.026 0.000 1.038 44 G HN 0.492 nan 8.290 nan 0.000 0.518 45 P HA -0.001 nan 4.420 nan 0.000 0.221 45 P C 1.545 178.860 177.300 0.024 0.000 1.150 45 P CA 1.289 64.402 63.100 0.022 0.000 0.800 45 P CB 0.195 31.908 31.700 0.021 0.000 0.787 46 S N -1.563 114.154 115.700 0.028 0.000 2.660 46 S HA 0.126 4.596 4.470 -0.000 0.000 0.227 46 S C 0.629 175.245 174.600 0.026 0.000 0.948 46 S CA -0.375 57.842 58.200 0.028 0.000 0.948 46 S CB -0.873 62.348 63.200 0.034 0.000 0.779 46 S HN 0.107 nan 8.310 nan 0.000 0.487 47 Q N 0.150 119.966 119.800 0.026 0.000 2.494 47 Q HA -0.167 4.173 4.340 -0.000 0.000 0.266 47 Q C -0.583 175.431 176.000 0.024 0.000 1.053 47 Q CA 1.085 56.902 55.803 0.024 0.000 1.029 47 Q CB -1.321 27.429 28.738 0.020 0.000 1.423 47 Q HN 0.686 nan 8.270 nan 0.000 0.516 48 E N 0.554 120.771 120.200 0.029 0.000 2.227 48 E HA 0.277 4.627 4.350 -0.000 0.000 0.268 48 E C -0.267 176.352 176.600 0.032 0.000 0.990 48 E CA -0.623 55.794 56.400 0.029 0.000 0.856 48 E CB 0.894 30.616 29.700 0.036 0.000 1.159 48 E HN 0.169 nan 8.360 nan 0.000 0.401 49 E N 0.486 120.703 120.200 0.028 0.000 2.360 49 E HA 0.036 4.386 4.350 -0.000 0.000 0.269 49 E C 0.577 177.203 176.600 0.043 0.000 1.022 49 E CA 0.336 56.755 56.400 0.032 0.000 0.887 49 E CB 0.631 30.343 29.700 0.019 0.000 0.990 49 E HN 0.564 nan 8.360 nan 0.000 0.426 50 T N -0.365 114.214 114.554 0.040 0.000 2.993 50 T HA 0.367 4.717 4.350 -0.000 0.000 0.260 50 T C 0.789 175.499 174.700 0.017 0.000 0.939 50 T CA 0.142 62.266 62.100 0.040 0.000 0.886 50 T CB 0.561 69.445 68.868 0.025 0.000 1.209 50 T HN 0.765 nan 8.240 nan 0.000 0.518 51 G N -0.323 108.488 108.800 0.018 0.000 2.757 51 G HA2 0.419 4.379 3.960 -0.000 0.000 0.638 51 G HA3 0.419 4.379 3.960 -0.000 0.000 0.638 51 G C -0.118 174.770 174.900 -0.020 0.000 1.344 51 G CA -0.521 44.582 45.100 0.005 0.000 0.855 51 G HN 1.697 nan 8.290 nan 0.000 0.537 52 G N -2.500 106.292 108.800 -0.014 0.000 2.451 52 G HA2 0.782 4.742 3.960 -0.000 0.000 0.292 52 G HA3 0.782 4.742 3.960 -0.000 0.000 0.292 52 G C -1.431 173.435 174.900 -0.057 0.000 1.427 52 G CA 0.528 45.584 45.100 -0.073 0.000 0.792 52 G HN 1.825 nan 8.290 nan 0.000 0.498 53 V N -0.322 119.474 119.914 -0.197 0.000 2.925 53 V HA 0.792 4.912 4.120 -0.000 0.000 0.311 53 V C -1.247 174.638 176.094 -0.349 0.000 1.104 53 V CA -0.697 61.556 62.300 -0.077 0.000 0.954 53 V CB 1.884 33.757 31.823 0.084 0.000 1.022 53 V HN 0.663 nan 8.190 nan 0.000 0.427 54 F N 3.023 123.013 119.950 0.067 0.000 2.563 54 F HA 0.720 5.247 4.527 -0.000 0.000 0.316 54 F C -0.501 175.318 175.800 0.033 0.000 1.076 54 F CA -0.763 57.298 58.000 0.103 0.000 0.921 54 F CB 2.083 41.254 39.000 0.285 0.000 1.209 54 F HN 0.292 nan 8.300 nan 0.000 0.462 55 L N 3.752 125.086 121.223 0.186 0.000 2.366 55 L HA 0.522 4.862 4.340 -0.000 0.000 0.266 55 L C -1.150 175.792 176.870 0.121 0.000 1.010 55 L CA -0.517 54.378 54.840 0.093 0.000 0.879 55 L CB 0.304 42.380 42.059 0.027 0.000 1.228 55 L HN 0.672 nan 8.230 nan 0.000 0.439 56 c N 6.363 125.002 118.600 0.065 0.000 2.349 56 c HA 0.406 4.976 4.570 -0.000 0.000 0.348 56 c C -1.953 172.179 174.090 0.070 0.000 1.223 56 c CA -1.218 55.119 56.329 0.013 0.000 1.746 56 c CB -0.352 41.918 42.510 -0.400 0.000 2.360 56 c HN 0.601 nan 8.230 nan 0.000 0.533 57 P HA -0.072 nan 4.420 nan 0.000 0.266 57 P C 0.067 177.569 177.300 0.336 0.000 1.195 57 P CA -0.132 63.101 63.100 0.221 0.000 0.768 57 P CB 0.408 32.212 31.700 0.174 0.000 0.838 58 W N 5.998 127.407 121.300 0.182 0.000 2.397 58 W HA 0.075 4.735 4.660 -0.000 0.000 0.327 58 W C -0.750 175.897 176.519 0.213 0.000 1.421 58 W CA -0.097 57.389 57.345 0.236 0.000 1.288 58 W CB 0.256 29.820 29.460 0.173 0.000 1.312 58 W HN 0.398 nan 8.180 nan 0.000 0.559 59 R N 5.031 125.091 120.500 -0.733 0.000 2.522 59 R HA 0.309 4.649 4.340 -0.000 0.000 0.283 59 R C 0.641 176.226 176.300 -1.191 0.000 1.074 59 R CA -0.234 55.347 56.100 -0.865 0.000 0.925 59 R CB 1.418 31.519 30.300 -0.332 0.000 1.205 59 R HN 0.530 nan 8.270 nan 0.000 0.436 60 A N 2.434 124.602 122.820 -1.086 0.000 1.986 60 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 60 A C 1.667 179.006 177.584 -0.407 0.000 1.171 60 A CA 1.906 53.543 52.037 -0.667 0.000 0.640 60 A CB -0.273 18.572 19.000 -0.259 0.000 0.811 60 A HN 0.832 nan 8.150 nan 0.000 0.451 61 E N -0.438 119.547 120.200 -0.358 0.000 2.478 61 E HA 0.291 4.641 4.350 -0.000 0.000 0.194 61 E C 1.194 177.617 176.600 -0.295 0.000 1.045 61 E CA 0.907 57.164 56.400 -0.239 0.000 0.868 61 E CB -0.849 28.750 29.700 -0.169 0.000 0.885 61 E HN 0.876 nan 8.360 nan 0.000 0.505 62 G N 1.078 109.585 108.800 -0.488 0.000 2.550 62 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.277 62 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.277 62 G C 0.655 175.273 174.900 -0.470 0.000 1.190 62 G CA 0.879 45.471 45.100 -0.846 0.000 0.971 62 G HN 1.302 nan 8.290 nan 0.000 0.559 63 G N -2.627 105.974 108.800 -0.332 0.000 2.384 63 G HA2 0.393 4.353 3.960 -0.000 0.000 0.204 63 G HA3 0.393 4.353 3.960 -0.000 0.000 0.204 63 G C -0.332 174.575 174.900 0.011 0.000 1.237 63 G CA 0.595 45.631 45.100 -0.107 0.000 1.060 63 G HN 1.391 nan 8.290 nan 0.000 0.514 64 Q N -0.807 119.006 119.800 0.022 0.000 2.256 64 Q HA 0.595 4.935 4.340 -0.000 0.000 0.232 64 Q C -0.188 175.896 176.000 0.140 0.000 0.965 64 Q CA 0.033 55.850 55.803 0.023 0.000 0.908 64 Q CB 1.561 30.293 28.738 -0.009 0.000 1.209 64 Q HN 0.775 nan 8.270 nan 0.000 0.489 65 c N 1.376 120.068 118.600 0.152 0.000 2.634 65 c HA 0.565 5.135 4.570 -0.000 0.000 0.313 65 c C -2.231 172.058 174.090 0.331 0.000 1.198 65 c CA -1.408 55.084 56.329 0.271 0.000 1.605 65 c CB 1.439 44.168 42.510 0.366 0.000 2.196 65 c HN 0.667 nan 8.230 nan 0.000 0.486 66 P HA 0.222 nan 4.420 nan 0.000 0.271 66 P C -0.354 177.070 177.300 0.206 0.000 1.218 66 P CA 0.143 63.361 63.100 0.197 0.000 0.780 66 P CB 0.429 32.195 31.700 0.109 0.000 0.901 67 S N 1.304 117.034 115.700 0.049 0.000 2.564 67 S HA 0.184 4.654 4.470 -0.000 0.000 0.278 67 S C 0.037 174.517 174.600 -0.201 0.000 1.333 67 S CA -0.240 57.807 58.200 -0.254 0.000 1.048 67 S CB -0.144 62.906 63.200 -0.251 0.000 0.900 67 S HN 0.348 nan 8.310 nan 0.000 0.505 68 L N 5.725 126.786 121.223 -0.270 0.000 2.264 68 L HA 0.463 4.803 4.340 -0.000 0.000 0.287 68 L C -0.907 175.703 176.870 -0.433 0.000 1.039 68 L CA -0.010 54.661 54.840 -0.281 0.000 0.829 68 L CB 0.093 42.030 42.059 -0.204 0.000 1.211 68 L HN 0.547 nan 8.230 nan 0.000 0.427 69 L N 5.411 126.364 121.223 -0.449 0.000 2.349 69 L HA 0.403 4.743 4.340 -0.000 0.000 0.275 69 L C -0.659 175.831 176.870 -0.634 0.000 1.115 69 L CA 0.079 54.688 54.840 -0.386 0.000 0.820 69 L CB 0.558 42.483 42.059 -0.224 0.000 1.135 69 L HN 0.469 nan 8.230 nan 0.000 0.445 70 F N -0.030 119.822 119.950 -0.164 0.000 2.611 70 F HA 0.260 4.787 4.527 -0.000 0.000 0.324 70 F C 0.243 175.974 175.800 -0.115 0.000 1.061 70 F CA -1.010 56.889 58.000 -0.168 0.000 0.954 70 F CB 1.189 39.936 39.000 -0.422 0.000 1.301 70 F HN 0.336 nan 8.300 nan 0.000 0.482 71 D N 2.009 122.532 120.400 0.204 0.000 2.346 71 D HA 0.144 4.784 4.640 -0.000 0.000 0.260 71 D C 0.143 176.527 176.300 0.140 0.000 1.252 71 D CA 0.507 54.604 54.000 0.162 0.000 0.895 71 D CB 0.529 41.460 40.800 0.219 0.000 1.097 71 D HN 0.488 nan 8.370 nan 0.000 0.489 72 L N 3.581 124.849 121.223 0.075 0.000 2.872 72 L HA 0.250 4.590 4.340 -0.000 0.000 0.245 72 L C 0.799 177.715 176.870 0.078 0.000 1.211 72 L CA -0.277 54.596 54.840 0.055 0.000 1.013 72 L CB 0.098 42.165 42.059 0.014 0.000 1.326 72 L HN 0.029 nan 8.230 nan 0.000 0.525 73 R N 0.183 120.737 120.500 0.090 0.000 2.357 73 R HA 0.207 4.547 4.340 -0.000 0.000 0.296 73 R C -0.495 175.845 176.300 0.067 0.000 1.052 73 R CA -0.560 55.581 56.100 0.068 0.000 0.988 73 R CB 0.782 31.116 30.300 0.056 0.000 1.025 73 R HN -0.060 nan 8.270 nan 0.000 0.469 74 D N 2.470 122.889 120.400 0.032 0.000 2.425 74 D HA 0.036 4.676 4.640 -0.000 0.000 0.247 74 D C -0.286 175.982 176.300 -0.053 0.000 1.147 74 D CA 0.456 54.436 54.000 -0.034 0.000 0.879 74 D CB 0.770 41.520 40.800 -0.084 0.000 1.179 74 D HN 0.354 nan 8.370 nan 0.000 0.456 75 E N 0.414 120.570 120.200 -0.073 0.000 2.207 75 E HA 0.597 4.947 4.350 -0.000 0.000 0.270 75 E C -0.600 175.933 176.600 -0.112 0.000 0.927 75 E CA -0.787 55.586 56.400 -0.044 0.000 0.799 75 E CB 1.768 31.488 29.700 0.033 0.000 1.172 75 E HN 0.151 nan 8.360 nan 0.000 0.404 76 T N 1.887 116.395 114.554 -0.077 0.000 2.921 76 T HA 0.441 4.791 4.350 -0.000 0.000 0.297 76 T C -0.999 173.673 174.700 -0.046 0.000 1.013 76 T CA -0.758 61.285 62.100 -0.093 0.000 0.990 76 T CB 1.131 69.946 68.868 -0.088 0.000 1.023 76 T HN 0.297 nan 8.240 nan 0.000 0.447 77 R N 3.036 123.510 120.500 -0.043 0.000 2.473 77 R HA 0.313 4.653 4.340 -0.000 0.000 0.303 77 R C -1.136 175.152 176.300 -0.019 0.000 1.002 77 R CA -0.668 55.424 56.100 -0.013 0.000 0.884 77 R CB 0.587 30.901 30.300 0.022 0.000 1.173 77 R HN 0.504 nan 8.270 nan 0.000 0.464 78 N N 3.570 122.261 118.700 -0.015 0.000 2.415 78 N HA 0.200 4.940 4.740 -0.000 0.000 0.246 78 N C -1.052 174.458 175.510 -0.000 0.000 1.078 78 N CA 0.049 53.093 53.050 -0.011 0.000 0.942 78 N CB 1.799 40.279 38.487 -0.011 0.000 1.140 78 N HN 0.314 nan 8.380 nan 0.000 0.501 79 V N 0.262 120.180 119.914 0.006 0.000 3.147 79 V HA 0.553 4.673 4.120 -0.000 0.000 0.299 79 V C 0.630 176.735 176.094 0.019 0.000 1.302 79 V CA -0.105 62.205 62.300 0.016 0.000 1.015 79 V CB 1.605 33.444 31.823 0.026 0.000 1.086 79 V HN 0.805 nan 8.190 nan 0.000 0.437 80 G N 3.804 112.616 108.800 0.020 0.000 2.321 80 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.287 80 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.287 80 G C 0.716 175.626 174.900 0.015 0.000 1.018 80 G CA 1.272 46.385 45.100 0.021 0.000 0.855 80 G HN 2.107 nan 8.290 nan 0.000 0.507 81 S N -2.384 113.322 115.700 0.010 0.000 3.382 81 S HA -0.206 4.264 4.470 -0.000 0.000 0.293 81 S C 0.601 175.204 174.600 0.004 0.000 1.262 81 S CA 2.145 60.349 58.200 0.006 0.000 0.969 81 S CB -0.954 62.250 63.200 0.007 0.000 1.136 81 S HN 1.117 nan 8.310 nan 0.000 0.635 82 Q N -0.355 119.447 119.800 0.004 0.000 2.458 82 Q HA 0.588 4.928 4.340 -0.000 0.000 0.282 82 Q C -0.726 175.262 176.000 -0.019 0.000 1.106 82 Q CA -0.688 55.113 55.803 -0.004 0.000 0.814 82 Q CB 1.851 30.593 28.738 0.006 0.000 1.425 82 Q HN 0.192 nan 8.270 nan 0.000 0.437 83 T N 1.851 116.379 114.554 -0.043 0.000 2.809 83 T HA 0.435 4.784 4.350 -0.000 0.000 0.296 83 T C -0.408 174.204 174.700 -0.147 0.000 1.015 83 T CA -0.524 61.533 62.100 -0.070 0.000 0.954 83 T CB 0.148 68.980 68.868 -0.059 0.000 0.950 83 T HN 0.260 nan 8.240 nan 0.000 0.450 84 L N 3.878 125.003 121.223 -0.163 0.000 2.305 84 L HA 0.493 4.833 4.340 -0.000 0.000 0.281 84 L C 0.345 176.975 176.870 -0.400 0.000 1.085 84 L CA -0.586 54.044 54.840 -0.352 0.000 0.813 84 L CB 0.536 42.522 42.059 -0.121 0.000 1.157 84 L HN 0.505 nan 8.230 nan 0.000 0.436 85 Q N 1.807 121.207 119.800 -0.668 0.000 2.347 85 Q HA 0.495 4.835 4.340 -0.000 0.000 0.271 85 Q C -0.710 175.008 176.000 -0.470 0.000 1.064 85 Q CA -0.792 54.696 55.803 -0.525 0.000 0.800 85 Q CB 2.781 31.249 28.738 -0.451 0.000 1.304 85 Q HN 0.713 nan 8.270 nan 0.000 0.438 86 T N -1.402 112.943 114.554 -0.349 0.000 2.888 86 T HA 0.780 5.130 4.350 -0.000 0.000 0.284 86 T C -0.761 173.680 174.700 -0.432 0.000 1.017 86 T CA -0.557 61.495 62.100 -0.080 0.000 1.022 86 T CB 0.695 69.656 68.868 0.156 0.000 1.013 86 T HN 0.344 nan 8.240 nan 0.000 0.465 87 F N 0.962 121.029 119.950 0.194 0.000 2.539 87 F HA 0.490 5.017 4.527 -0.000 0.000 0.328 87 F C 1.052 176.962 175.800 0.184 0.000 1.148 87 F CA -0.941 57.152 58.000 0.156 0.000 0.940 87 F CB 2.362 41.446 39.000 0.140 0.000 1.194 87 F HN 0.604 nan 8.300 nan 0.000 0.438 88 K N 1.722 122.289 120.400 0.279 0.000 2.353 88 K HA 0.370 4.690 4.320 -0.000 0.000 0.195 88 K C 0.665 177.382 176.600 0.195 0.000 1.031 88 K CA -0.068 56.358 56.287 0.231 0.000 1.079 88 K CB 0.664 33.272 32.500 0.181 0.000 0.857 88 K HN 0.578 nan 8.250 nan 0.000 0.535 89 A N 2.138 125.070 122.820 0.187 0.000 2.548 89 A HA 0.033 4.353 4.320 -0.000 0.000 0.247 89 A C 0.114 177.777 177.584 0.132 0.000 1.067 89 A CA 0.254 52.368 52.037 0.128 0.000 0.757 89 A CB -0.210 18.850 19.000 0.100 0.000 0.996 89 A HN 0.484 nan 8.150 nan 0.000 0.504 90 R N 0.481 121.044 120.500 0.105 0.000 3.770 90 R HA -0.251 4.089 4.340 -0.000 0.000 0.305 90 R C 1.095 177.526 176.300 0.220 0.000 1.184 90 R CA 1.277 57.439 56.100 0.103 0.000 0.823 90 R CB -1.993 28.330 30.300 0.039 0.000 1.285 90 R HN 1.060 nan 8.270 nan 0.000 0.499 91 Q N -0.022 119.920 119.800 0.238 0.000 2.378 91 Q HA 0.064 4.404 4.340 -0.000 0.000 0.205 91 Q C 1.122 177.308 176.000 0.309 0.000 0.954 91 Q CA 1.013 56.996 55.803 0.300 0.000 0.901 91 Q CB 0.373 29.242 28.738 0.219 0.000 0.981 91 Q HN 0.427 nan 8.270 nan 0.000 0.483 92 G N 1.906 110.861 108.800 0.258 0.000 2.225 92 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.264 92 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.264 92 G C -0.263 174.599 174.900 -0.063 0.000 1.060 92 G CA 0.085 45.301 45.100 0.193 0.000 0.833 92 G HN 0.423 nan 8.290 nan 0.000 0.498 93 L N 0.064 121.249 121.223 -0.063 0.000 2.601 93 L HA 0.457 4.797 4.340 -0.000 0.000 0.277 93 L C 1.542 178.326 176.870 -0.144 0.000 1.219 93 L CA 1.969 56.717 54.840 -0.154 0.000 0.915 93 L CB 0.312 42.215 42.059 -0.260 0.000 1.160 93 L HN 1.753 nan 8.230 nan 0.000 0.494 94 G N 2.849 111.555 108.800 -0.156 0.000 2.175 94 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.244 94 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.244 94 G C 0.893 175.743 174.900 -0.084 0.000 0.982 94 G CA 0.349 45.394 45.100 -0.093 0.000 0.641 94 G HN 1.369 nan 8.290 nan 0.000 0.527 95 A N -0.425 122.276 122.820 -0.198 0.000 2.125 95 A HA 0.500 4.820 4.320 -0.000 0.000 0.219 95 A C 1.574 179.142 177.584 -0.027 0.000 1.156 95 A CA 2.306 54.199 52.037 -0.240 0.000 0.671 95 A CB -0.228 18.418 19.000 -0.589 0.000 0.794 95 A HN 2.198 nan 8.150 nan 0.000 0.459 96 S N -1.640 114.001 115.700 -0.099 0.000 2.541 96 S HA 0.626 5.096 4.470 -0.000 0.000 0.271 96 S C -0.916 173.648 174.600 -0.059 0.000 1.133 96 S CA -0.053 58.106 58.200 -0.068 0.000 0.876 96 S CB 1.570 64.692 63.200 -0.129 0.000 1.105 96 S HN 1.415 nan 8.310 nan 0.000 0.470 97 V N -0.831 119.062 119.914 -0.036 0.000 2.932 97 V HA 0.995 5.115 4.120 -0.000 0.000 0.307 97 V C -1.005 175.088 176.094 -0.001 0.000 1.147 97 V CA -0.671 61.617 62.300 -0.020 0.000 0.951 97 V CB 1.024 32.837 31.823 -0.016 0.000 1.031 97 V HN 1.435 nan 8.190 nan 0.000 0.426 98 V N 2.384 122.316 119.914 0.031 0.000 2.932 98 V HA 0.805 4.925 4.120 -0.000 0.000 0.307 98 V C -0.476 175.698 176.094 0.133 0.000 1.147 98 V CA 0.397 62.739 62.300 0.069 0.000 0.951 98 V CB 2.444 34.300 31.823 0.055 0.000 1.031 98 V HN 1.480 nan 8.190 nan 0.000 0.426 99 S N 5.452 121.263 115.700 0.185 0.000 2.509 99 S HA 0.771 5.241 4.470 -0.000 0.000 0.297 99 S C -1.557 173.241 174.600 0.330 0.000 1.118 99 S CA -0.418 57.949 58.200 0.279 0.000 1.074 99 S CB 1.145 64.558 63.200 0.354 0.000 1.038 99 S HN 0.958 nan 8.310 nan 0.000 0.498 100 W N 4.535 125.919 121.300 0.141 0.000 3.042 100 W HA 0.533 5.193 4.660 -0.000 0.000 0.337 100 W C 0.159 176.727 176.519 0.082 0.000 1.086 100 W CA 0.357 57.756 57.345 0.090 0.000 1.236 100 W CB 0.980 30.481 29.460 0.069 0.000 1.381 100 W HN 0.934 nan 8.180 nan 0.000 0.472 101 S N 2.816 118.017 115.700 -0.832 0.000 3.949 101 S HA -0.357 4.112 4.470 -0.000 0.000 0.626 101 S C 0.592 174.979 174.600 -0.354 0.000 2.168 101 S CA 2.101 59.812 58.200 -0.815 0.000 4.124 101 S CB -1.211 61.181 63.200 -1.347 0.000 0.220 101 S HN 0.970 nan 8.310 nan 0.000 0.750 102 D N 1.527 121.787 120.400 -0.234 0.000 2.427 102 D HA 0.442 5.082 4.640 -0.000 0.000 0.224 102 D C 0.086 176.513 176.300 0.212 0.000 1.157 102 D CA -0.012 53.973 54.000 -0.025 0.000 0.828 102 D CB -0.060 40.694 40.800 -0.076 0.000 0.974 102 D HN 0.381 nan 8.370 nan 0.000 0.498 103 V N 0.664 120.718 119.914 0.234 0.000 2.581 103 V HA 0.437 4.557 4.120 -0.000 0.000 0.303 103 V C 0.093 176.377 176.094 0.316 0.000 1.041 103 V CA -0.850 61.633 62.300 0.306 0.000 0.907 103 V CB 2.116 34.182 31.823 0.405 0.000 0.994 103 V HN 0.073 nan 8.190 nan 0.000 0.442 104 I N 3.669 124.377 120.570 0.230 0.000 2.474 104 I HA 0.502 4.672 4.170 -0.000 0.000 0.294 104 I C -0.828 175.406 176.117 0.195 0.000 1.005 104 I CA -0.744 60.651 61.300 0.159 0.000 1.113 104 I CB 2.193 40.206 38.000 0.022 0.000 1.289 104 I HN 0.258 nan 8.210 nan 0.000 0.436 105 V N 5.569 125.568 119.914 0.142 0.000 2.378 105 V HA 0.715 4.835 4.120 -0.000 0.000 0.288 105 V C -0.028 176.080 176.094 0.024 0.000 1.016 105 V CA -0.488 61.861 62.300 0.082 0.000 0.840 105 V CB 1.358 33.215 31.823 0.057 0.000 0.994 105 V HN 0.795 nan 8.190 nan 0.000 0.431 106 A N 4.274 127.076 122.820 -0.030 0.000 2.330 106 A HA 0.768 5.088 4.320 -0.000 0.000 0.313 106 A C -0.513 177.007 177.584 -0.106 0.000 1.124 106 A CA -0.358 51.620 52.037 -0.098 0.000 0.774 106 A CB 1.150 20.043 19.000 -0.178 0.000 1.198 106 A HN 0.806 nan 8.150 nan 0.000 0.465 107 c N 1.299 119.831 118.600 -0.114 0.000 2.454 107 c HA 0.861 5.431 4.570 -0.000 0.000 0.336 107 c C 0.819 174.814 174.090 -0.159 0.000 1.189 107 c CA -0.137 56.119 56.329 -0.122 0.000 1.877 107 c CB 1.365 43.773 42.510 -0.169 0.000 2.348 107 c HN 1.048 nan 8.230 nan 0.000 0.508 108 A N 2.969 125.710 122.820 -0.131 0.000 2.802 108 A HA 0.539 4.859 4.320 -0.000 0.000 0.344 108 A C -1.620 175.785 177.584 -0.297 0.000 1.215 108 A CA -0.886 51.055 52.037 -0.160 0.000 0.821 108 A CB 0.238 19.282 19.000 0.074 0.000 1.099 108 A HN 0.700 nan 8.150 nan 0.000 0.479 109 P HA -0.095 nan 4.420 nan 0.000 0.225 109 P C 0.317 177.260 177.300 -0.595 0.000 1.148 109 P CA 1.037 63.721 63.100 -0.694 0.000 0.779 109 P CB 0.105 31.156 31.700 -1.082 0.000 0.780 110 W N -0.068 121.219 121.300 -0.021 0.000 3.102 110 W HA 0.334 4.994 4.660 -0.000 0.000 0.401 110 W C 0.603 177.152 176.519 0.051 0.000 1.070 110 W CA -0.644 56.698 57.345 -0.005 0.000 1.921 110 W CB -0.888 28.601 29.460 0.047 0.000 1.118 110 W HN 0.088 nan 8.180 nan 0.000 0.647 111 Q N 1.328 121.217 119.800 0.147 0.000 2.286 111 Q HA -0.038 4.302 4.340 -0.000 0.000 0.290 111 Q C -0.507 175.606 176.000 0.188 0.000 1.049 111 Q CA 0.886 56.816 55.803 0.212 0.000 0.923 111 Q CB 0.564 29.381 28.738 0.131 0.000 1.183 111 Q HN 0.146 nan 8.270 nan 0.000 0.383 112 H N 2.530 121.774 119.070 0.289 0.000 2.517 112 H HA 0.507 5.063 4.556 -0.000 0.000 0.346 112 H C -1.069 174.580 175.328 0.534 0.000 1.222 112 H CA -0.219 56.034 56.048 0.341 0.000 1.314 112 H CB 0.985 30.890 29.762 0.237 0.000 1.609 112 H HN 0.659 nan 8.280 nan 0.000 0.571 113 W N 1.804 123.335 121.300 0.385 0.000 3.479 113 W HA 0.328 4.988 4.660 -0.000 0.000 0.304 113 W C -2.013 174.678 176.519 0.286 0.000 1.243 113 W CA -0.367 57.151 57.345 0.287 0.000 1.202 113 W CB 2.015 31.527 29.460 0.087 0.000 1.346 113 W HN 0.543 nan 8.180 nan 0.000 0.539 114 N N 2.246 120.716 118.700 -0.383 0.000 2.525 114 N HA 0.685 5.425 4.740 -0.000 0.000 0.270 114 N C -2.164 172.936 175.510 -0.684 0.000 1.321 114 N CA -0.427 52.423 53.050 -0.334 0.000 0.797 114 N CB 2.677 41.184 38.487 0.033 0.000 1.529 114 N HN 0.142 nan 8.380 nan 0.000 0.491 115 V N 2.285 122.000 119.914 -0.332 0.000 2.524 115 V HA 0.478 4.598 4.120 -0.000 0.000 0.297 115 V C -0.451 175.590 176.094 -0.088 0.000 1.035 115 V CA -0.664 61.491 62.300 -0.241 0.000 0.867 115 V CB 1.450 33.211 31.823 -0.104 0.000 1.004 115 V HN 0.470 nan 8.190 nan 0.000 0.426 116 L N 3.629 124.807 121.223 -0.076 0.000 2.334 116 L HA 0.759 5.099 4.340 -0.000 0.000 0.275 116 L C -0.050 176.810 176.870 -0.016 0.000 1.036 116 L CA -0.394 54.429 54.840 -0.027 0.000 0.807 116 L CB 1.626 43.673 42.059 -0.020 0.000 1.231 116 L HN 0.679 nan 8.230 nan 0.000 0.438 117 E N 3.043 123.243 120.200 -0.000 0.000 2.448 117 E HA 0.238 4.588 4.350 -0.000 0.000 0.288 117 E C -0.732 175.872 176.600 0.007 0.000 0.936 117 E CA -0.324 56.078 56.400 0.003 0.000 0.809 117 E CB 0.877 30.582 29.700 0.008 0.000 1.408 117 E HN 0.656 nan 8.360 nan 0.000 0.393 118 K N 0.090 120.493 120.400 0.005 0.000 2.081 118 K HA -0.300 4.020 4.320 -0.000 0.000 0.150 118 K C 1.017 177.622 176.600 0.009 0.000 0.905 118 K CA 2.428 58.719 56.287 0.007 0.000 0.333 118 K CB -1.574 30.931 32.500 0.007 0.000 0.733 118 K HN 0.624 nan 8.250 nan 0.000 0.766 119 T N -0.239 114.322 114.554 0.012 0.000 3.069 119 T HA 0.233 4.583 4.350 -0.000 0.000 0.252 119 T C 0.333 175.045 174.700 0.021 0.000 1.053 119 T CA 0.069 62.178 62.100 0.015 0.000 0.964 119 T CB 0.186 69.063 68.868 0.015 0.000 1.005 119 T HN 0.336 nan 8.240 nan 0.000 0.532 120 E N 1.222 121.435 120.200 0.022 0.000 2.254 120 E HA 0.620 4.970 4.350 -0.000 0.000 0.258 120 E C -0.401 176.219 176.600 0.033 0.000 1.033 120 E CA -0.985 55.434 56.400 0.031 0.000 0.893 120 E CB 1.154 30.872 29.700 0.031 0.000 1.204 120 E HN 0.673 nan 8.360 nan 0.000 0.425 121 E N -0.933 119.298 120.200 0.050 0.000 2.423 121 E HA 0.515 4.865 4.350 -0.000 0.000 0.280 121 E C -0.592 176.065 176.600 0.094 0.000 1.030 121 E CA -0.793 55.639 56.400 0.052 0.000 0.812 121 E CB 0.988 30.713 29.700 0.042 0.000 1.313 121 E HN 0.405 nan 8.360 nan 0.000 0.456 122 A N 1.319 124.201 122.820 0.103 0.000 2.014 122 A HA 0.023 4.343 4.320 -0.000 0.000 0.218 122 A C 0.159 177.841 177.584 0.163 0.000 1.163 122 A CA 1.589 53.736 52.037 0.183 0.000 0.652 122 A CB -0.708 18.412 19.000 0.200 0.000 0.808 122 A HN 0.676 nan 8.150 nan 0.000 0.449 123 E N -2.084 118.184 120.200 0.113 0.000 7.576 123 E HA -0.085 4.265 4.350 -0.000 0.000 0.451 123 E C -0.738 175.931 176.600 0.115 0.000 0.533 123 E CA 0.114 56.582 56.400 0.114 0.000 1.249 123 E CB -0.351 29.441 29.700 0.155 0.000 0.953 123 E HN 0.477 nan 8.360 nan 0.000 0.262 124 K N 2.726 123.183 120.400 0.095 0.000 2.292 124 K HA 0.279 4.599 4.320 -0.000 0.000 0.290 124 K C -0.549 176.210 176.600 0.265 0.000 1.083 124 K CA 0.594 56.950 56.287 0.114 0.000 0.918 124 K CB 0.407 32.865 32.500 -0.069 0.000 1.089 124 K HN 0.479 nan 8.250 nan 0.000 0.473 125 T N 1.063 115.799 114.554 0.304 0.000 2.883 125 T HA 0.480 4.830 4.350 -0.000 0.000 0.301 125 T C -2.917 171.721 174.700 -0.103 0.000 1.158 125 T CA -2.090 60.139 62.100 0.216 0.000 1.007 125 T CB 1.923 70.876 68.868 0.142 0.000 1.186 125 T HN 0.315 nan 8.240 nan 0.000 0.499 126 P HA 0.258 nan 4.420 nan 0.000 0.251 126 P C 1.284 178.459 177.300 -0.208 0.000 1.718 126 P CA -0.580 62.239 63.100 -0.467 0.000 1.119 126 P CB 0.399 31.913 31.700 -0.310 0.000 1.762 127 V N 0.365 120.172 119.914 -0.178 0.000 3.041 127 V HA 0.239 4.359 4.120 -0.000 0.000 0.260 127 V C 1.002 176.941 176.094 -0.257 0.000 1.105 127 V CA 0.807 62.963 62.300 -0.239 0.000 1.125 127 V CB -1.853 29.793 31.823 -0.296 0.000 0.730 127 V HN 0.670 nan 8.190 nan 0.000 0.479 128 G N -0.267 108.410 108.800 -0.206 0.000 2.787 128 G HA2 0.091 4.051 3.960 -0.000 0.000 0.685 128 G HA3 0.091 4.051 3.960 -0.000 0.000 0.685 128 G C -0.369 174.377 174.900 -0.257 0.000 1.437 128 G CA 0.083 45.048 45.100 -0.226 0.000 0.872 128 G HN 1.635 nan 8.290 nan 0.000 0.566 129 S N -1.431 114.116 115.700 -0.254 0.000 2.552 129 S HA 0.622 5.092 4.470 -0.000 0.000 0.272 129 S C -0.670 173.729 174.600 -0.334 0.000 1.150 129 S CA 0.127 58.125 58.200 -0.338 0.000 0.849 129 S CB 1.333 64.316 63.200 -0.361 0.000 1.113 129 S HN 1.568 nan 8.310 nan 0.000 0.458 130 c N 3.480 121.852 118.600 -0.380 0.000 2.379 130 c HA 0.725 5.295 4.570 -0.000 0.000 0.323 130 c C -0.996 172.832 174.090 -0.436 0.000 1.262 130 c CA -0.564 55.602 56.329 -0.272 0.000 1.581 130 c CB -0.206 42.228 42.510 -0.128 0.000 2.221 130 c HN 0.735 nan 8.230 nan 0.000 0.497 131 F N 3.807 123.571 119.950 -0.310 0.000 2.415 131 F HA 0.645 5.172 4.527 -0.000 0.000 0.348 131 F C 0.032 175.705 175.800 -0.213 0.000 1.119 131 F CA -0.634 57.147 58.000 -0.365 0.000 1.069 131 F CB 0.705 39.187 39.000 -0.864 0.000 1.124 131 F HN 0.186 nan 8.300 nan 0.000 0.472 132 L N 3.289 124.525 121.223 0.021 0.000 2.325 132 L HA 0.864 5.204 4.340 -0.000 0.000 0.278 132 L C -0.223 176.840 176.870 0.322 0.000 1.023 132 L CA -0.621 54.270 54.840 0.085 0.000 0.811 132 L CB 1.711 43.621 42.059 -0.249 0.000 1.249 132 L HN 0.723 nan 8.230 nan 0.000 0.431 133 A N 2.034 125.107 122.820 0.421 0.000 2.455 133 A HA 0.652 4.972 4.320 -0.000 0.000 0.300 133 A C -1.058 176.705 177.584 0.297 0.000 1.040 133 A CA -0.522 51.720 52.037 0.342 0.000 0.697 133 A CB 1.521 20.617 19.000 0.160 0.000 1.265 133 A HN 0.642 nan 8.150 nan 0.000 0.407 134 Q N 2.965 122.891 119.800 0.210 0.000 2.509 134 Q HA 0.343 4.683 4.340 -0.000 0.000 0.236 134 Q C -1.974 174.056 176.000 0.051 0.000 1.073 134 Q CA -2.150 53.708 55.803 0.091 0.000 0.867 134 Q CB 1.073 29.789 28.738 -0.036 0.000 1.181 134 Q HN 0.465 nan 8.270 nan 0.000 0.526 135 P HA -0.210 nan 4.420 nan 0.000 0.216 135 P C 0.190 177.505 177.300 0.025 0.000 1.153 135 P CA 1.409 64.513 63.100 0.007 0.000 0.858 135 P CB 0.354 32.058 31.700 0.006 0.000 0.789 136 E N -0.571 119.662 120.200 0.055 0.000 2.150 136 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 136 E C 1.935 178.550 176.600 0.025 0.000 0.985 136 E CA 1.632 58.062 56.400 0.051 0.000 0.814 136 E CB -0.303 29.438 29.700 0.068 0.000 0.752 136 E HN 0.356 nan 8.360 nan 0.000 0.466 137 S N -1.392 114.315 115.700 0.011 0.000 2.503 137 S HA 0.222 4.692 4.470 -0.000 0.000 0.215 137 S C 1.668 176.272 174.600 0.006 0.000 1.003 137 S CA 0.287 58.488 58.200 0.001 0.000 0.910 137 S CB 0.813 64.001 63.200 -0.019 0.000 0.790 137 S HN 0.342 nan 8.310 nan 0.000 0.514 138 G N 1.678 110.481 108.800 0.006 0.000 2.159 138 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.256 138 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.256 138 G C 0.149 175.070 174.900 0.035 0.000 0.977 138 G CA -0.022 45.079 45.100 0.001 0.000 0.652 138 G HN 0.549 nan 8.290 nan 0.000 0.531 139 R N 0.028 120.565 120.500 0.063 0.000 2.643 139 R HA 0.534 4.874 4.340 -0.000 0.000 0.270 139 R C 0.266 176.722 176.300 0.261 0.000 1.061 139 R CA 0.066 56.253 56.100 0.145 0.000 1.107 139 R CB 0.383 30.739 30.300 0.092 0.000 0.999 139 R HN 0.148 nan 8.270 nan 0.000 0.460 140 R N 0.154 120.836 120.500 0.303 0.000 2.651 140 R HA 0.672 5.012 4.340 -0.000 0.000 0.278 140 R C -1.133 175.195 176.300 0.046 0.000 1.010 140 R CA -0.796 55.439 56.100 0.225 0.000 0.896 140 R CB 2.323 32.719 30.300 0.160 0.000 1.211 140 R HN 0.788 nan 8.270 nan 0.000 0.456 141 A N 1.337 123.945 122.820 -0.354 0.000 2.588 141 A HA 0.765 5.085 4.320 -0.000 0.000 0.290 141 A C -1.375 175.651 177.584 -0.930 0.000 1.136 141 A CA -0.690 50.756 52.037 -0.985 0.000 0.681 141 A CB 1.983 20.390 19.000 -0.988 0.000 1.282 141 A HN 0.617 nan 8.150 nan 0.000 0.421 142 E N -1.168 118.363 120.200 -1.115 0.000 2.416 142 E HA 0.590 4.940 4.350 -0.000 0.000 0.273 142 E C -2.213 174.404 176.600 0.028 0.000 0.935 142 E CA -0.586 55.503 56.400 -0.518 0.000 0.784 142 E CB 2.634 32.050 29.700 -0.474 0.000 1.301 142 E HN 0.549 nan 8.360 nan 0.000 0.454 143 Y N 0.475 120.665 120.300 -0.182 0.000 2.323 143 Y HA 0.356 4.906 4.550 -0.000 0.000 0.322 143 Y C -1.398 174.327 175.900 -0.292 0.000 1.133 143 Y CA -0.779 57.227 58.100 -0.158 0.000 1.093 143 Y CB 1.971 40.323 38.460 -0.180 0.000 1.203 143 Y HN 0.413 nan 8.280 nan 0.000 0.427 144 S N 8.368 123.607 115.700 -0.768 0.000 2.440 144 S HA 0.316 4.786 4.470 -0.000 0.000 0.142 144 S C -2.345 171.720 174.600 -0.892 0.000 1.578 144 S CA -0.925 56.822 58.200 -0.755 0.000 1.260 144 S CB 0.576 63.443 63.200 -0.554 0.000 1.407 144 S HN 0.561 nan 8.310 nan 0.000 0.392 145 P HA 0.133 nan 4.420 nan 0.000 0.239 145 P C 0.792 177.772 177.300 -0.533 0.000 1.184 145 P CA 0.420 63.049 63.100 -0.785 0.000 0.760 145 P CB -0.179 31.067 31.700 -0.757 0.000 0.884 146 c N -1.054 117.220 118.600 -0.542 0.000 3.065 146 c HA 0.255 4.825 4.570 -0.000 0.000 0.285 146 c C 1.330 175.137 174.090 -0.472 0.000 1.257 146 c CA -0.412 55.656 56.329 -0.435 0.000 1.691 146 c CB -0.799 41.465 42.510 -0.410 0.000 2.089 146 c HN 0.185 nan 8.230 nan 0.000 0.630 147 R N 1.352 121.439 120.500 -0.689 0.000 2.583 147 R HA 0.364 4.704 4.340 -0.000 0.000 0.274 147 R C 0.504 176.516 176.300 -0.480 0.000 0.998 147 R CA 0.738 56.247 56.100 -0.986 0.000 1.081 147 R CB 0.117 29.498 30.300 -1.533 0.000 0.940 147 R HN 0.559 nan 8.270 nan 0.000 0.413 148 G N 0.575 109.299 108.800 -0.126 0.000 2.798 148 G HA2 0.228 4.188 3.960 -0.000 0.000 0.286 148 G HA3 0.228 4.188 3.960 -0.000 0.000 0.286 148 G C -0.487 174.614 174.900 0.336 0.000 1.389 148 G CA -0.706 44.455 45.100 0.102 0.000 0.894 148 G HN 0.681 nan 8.290 nan 0.000 0.488 149 N N -1.421 117.412 118.700 0.221 0.000 2.240 149 N HA 0.149 4.889 4.740 -0.000 0.000 0.240 149 N C -0.055 175.530 175.510 0.125 0.000 1.277 149 N CA -0.263 52.909 53.050 0.205 0.000 0.873 149 N CB 0.643 39.225 38.487 0.158 0.000 1.222 149 N HN 0.273 nan 8.380 nan 0.000 0.507 150 T N 1.406 116.033 114.554 0.121 0.000 2.897 150 T HA 0.352 4.702 4.350 -0.000 0.000 0.294 150 T C 0.434 175.187 174.700 0.088 0.000 1.004 150 T CA -0.347 61.749 62.100 -0.007 0.000 1.106 150 T CB 1.113 69.810 68.868 -0.284 0.000 0.949 150 T HN 0.100 nan 8.240 nan 0.000 0.520 151 L N 1.724 122.957 121.223 0.015 0.000 2.421 151 L HA 0.279 4.619 4.340 -0.000 0.000 0.263 151 L C 2.008 178.966 176.870 0.147 0.000 1.122 151 L CA -0.461 54.430 54.840 0.086 0.000 0.804 151 L CB 0.924 43.005 42.059 0.038 0.000 1.150 151 L HN 0.711 nan 8.230 nan 0.000 0.457 152 S N 1.339 117.168 115.700 0.216 0.000 2.359 152 S HA -0.249 4.221 4.470 -0.000 0.000 0.223 152 S C 2.039 176.751 174.600 0.186 0.000 1.039 152 S CA 2.043 60.413 58.200 0.282 0.000 1.042 152 S CB -0.218 63.100 63.200 0.197 0.000 0.915 152 S HN 0.720 nan 8.310 nan 0.000 0.439 153 R N 0.234 120.786 120.500 0.087 0.000 2.139 153 R HA -0.105 4.235 4.340 -0.000 0.000 0.243 153 R C 1.986 178.267 176.300 -0.032 0.000 1.145 153 R CA 1.813 57.930 56.100 0.028 0.000 0.976 153 R CB -0.400 29.911 30.300 0.018 0.000 0.866 153 R HN 0.429 nan 8.270 nan 0.000 0.449 154 I N 0.520 121.049 120.570 -0.069 0.000 2.252 154 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 154 I C 1.857 177.848 176.117 -0.209 0.000 1.102 154 I CA 1.309 62.511 61.300 -0.164 0.000 1.385 154 I CB -1.342 36.505 38.000 -0.257 0.000 1.064 154 I HN 0.156 nan 8.210 nan 0.000 0.414 155 Y N 0.612 120.829 120.300 -0.138 0.000 2.181 155 Y HA -0.152 4.398 4.550 -0.000 0.000 0.288 155 Y C 2.721 178.236 175.900 -0.642 0.000 1.146 155 Y CA 1.017 58.959 58.100 -0.263 0.000 1.164 155 Y CB -1.105 37.264 38.460 -0.151 0.000 0.982 155 Y HN -0.123 nan 8.280 nan 0.000 0.515 156 V N 0.347 119.987 119.914 -0.457 0.000 2.287 156 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 156 V C 2.008 177.934 176.094 -0.279 0.000 1.053 156 V CA 2.199 64.177 62.300 -0.537 0.000 1.027 156 V CB -0.561 31.162 31.823 -0.166 0.000 0.646 156 V HN 0.454 nan 8.190 nan 0.000 0.447 157 E N 0.309 120.412 120.200 -0.163 0.000 2.204 157 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 157 E C 0.987 177.537 176.600 -0.083 0.000 0.990 157 E CA 1.156 57.499 56.400 -0.094 0.000 0.821 157 E CB -0.141 29.516 29.700 -0.072 0.000 0.750 157 E HN 0.582 nan 8.360 nan 0.000 0.477 158 N N 0.907 119.543 118.700 -0.108 0.000 2.273 158 N HA 0.039 4.779 4.740 -0.000 0.000 0.231 158 N C -1.149 174.351 175.510 -0.018 0.000 1.134 158 N CA 0.154 53.179 53.050 -0.042 0.000 0.856 158 N CB 0.696 39.175 38.487 -0.014 0.000 1.068 158 N HN 0.018 nan 8.380 nan 0.000 0.510 159 D N -0.078 120.281 120.400 -0.069 0.000 2.723 159 D HA -0.229 4.411 4.640 -0.000 0.000 0.236 159 D C -0.738 175.679 176.300 0.194 0.000 1.138 159 D CA 0.256 54.296 54.000 0.066 0.000 0.676 159 D CB -1.860 38.987 40.800 0.079 0.000 1.069 159 D HN 0.260 nan 8.370 nan 0.000 0.430 160 F N -1.938 118.072 119.950 0.101 0.000 3.067 160 F HA -0.301 4.225 4.527 -0.000 0.000 0.279 160 F C 1.154 177.033 175.800 0.132 0.000 0.945 160 F CA 0.800 58.895 58.000 0.157 0.000 0.948 160 F CB -2.373 36.619 39.000 -0.014 0.000 0.898 160 F HN 0.183 nan 8.300 nan 0.000 0.746 161 S N -2.046 113.799 115.700 0.242 0.000 2.584 161 S HA 0.398 4.868 4.470 -0.000 0.000 0.273 161 S C 0.122 174.920 174.600 0.330 0.000 1.311 161 S CA -0.228 58.070 58.200 0.165 0.000 1.034 161 S CB 0.536 63.862 63.200 0.210 0.000 0.939 161 S HN 0.451 nan 8.310 nan 0.000 0.513 162 W N -0.156 121.196 121.300 0.086 0.000 6.719 162 W HA -0.167 4.493 4.660 -0.000 0.000 0.406 162 W C -0.207 176.534 176.519 0.370 0.000 1.551 162 W CA 0.746 58.198 57.345 0.179 0.000 1.103 162 W CB -1.811 27.710 29.460 0.102 0.000 2.735 162 W HN 0.813 nan 8.180 nan 0.000 1.586 163 D N 0.994 121.670 120.400 0.459 0.000 2.441 163 D HA 0.172 4.812 4.640 -0.000 0.000 0.221 163 D C 0.782 177.079 176.300 -0.005 0.000 1.156 163 D CA -0.084 54.055 54.000 0.232 0.000 0.896 163 D CB 0.511 41.460 40.800 0.248 0.000 1.028 163 D HN 0.250 nan 8.370 nan 0.000 0.509 164 K N 2.635 122.981 120.400 -0.091 0.000 2.446 164 K HA 0.180 4.500 4.320 -0.000 0.000 0.203 164 K C 1.502 177.816 176.600 -0.477 0.000 1.027 164 K CA -0.207 55.904 56.287 -0.293 0.000 1.166 164 K CB 0.821 33.199 32.500 -0.204 0.000 0.869 164 K HN 0.206 nan 8.250 nan 0.000 0.504 165 R N -0.019 120.016 120.500 -0.775 0.000 2.148 165 R HA -0.080 4.260 4.340 -0.000 0.000 0.223 165 R C 0.484 176.249 176.300 -0.893 0.000 1.088 165 R CA 1.162 56.736 56.100 -0.877 0.000 0.985 165 R CB 0.058 29.722 30.300 -1.060 0.000 0.880 165 R HN 0.279 nan 8.270 nan 0.000 0.451 166 Y N -2.323 117.763 120.300 -0.357 0.000 2.720 166 Y HA 0.217 4.767 4.550 -0.000 0.000 0.277 166 Y C 1.495 177.185 175.900 -0.350 0.000 1.144 166 Y CA -1.209 56.666 58.100 -0.374 0.000 1.221 166 Y CB -0.759 37.333 38.460 -0.614 0.000 1.163 166 Y HN -0.065 nan 8.280 nan 0.000 0.537 167 c N 0.687 119.103 118.600 -0.307 0.000 2.398 167 c HA -0.254 4.316 4.570 -0.000 0.000 0.276 167 c C 1.391 175.357 174.090 -0.207 0.000 1.222 167 c CA 1.709 57.867 56.329 -0.285 0.000 1.746 167 c CB -0.786 41.526 42.510 -0.330 0.000 2.039 167 c HN 0.739 nan 8.230 nan 0.000 0.470 168 E N -0.623 119.470 120.200 -0.179 0.000 2.297 168 E HA -0.226 4.124 4.350 -0.000 0.000 0.228 168 E C 0.181 176.670 176.600 -0.184 0.000 1.213 168 E CA 0.040 56.346 56.400 -0.156 0.000 0.712 168 E CB -1.430 28.249 29.700 -0.036 0.000 1.202 168 E HN 0.779 nan 8.360 nan 0.000 0.376 169 A N 0.212 122.889 122.820 -0.238 0.000 2.567 169 A HA 0.356 4.676 4.320 -0.000 0.000 0.240 169 A C 1.665 179.115 177.584 -0.224 0.000 1.053 169 A CA 1.137 53.026 52.037 -0.246 0.000 0.755 169 A CB 0.109 18.912 19.000 -0.329 0.000 0.978 169 A HN 1.106 nan 8.150 nan 0.000 0.507 170 G N 1.279 109.975 108.800 -0.173 0.000 2.176 170 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.232 170 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.232 170 G C 0.771 175.567 174.900 -0.173 0.000 0.986 170 G CA 0.737 45.735 45.100 -0.170 0.000 0.643 170 G HN 1.231 nan 8.290 nan 0.000 0.522 171 F N 2.741 122.495 119.950 -0.327 0.000 2.087 171 F HA 0.029 4.556 4.527 -0.000 0.000 0.299 171 F C 1.748 177.392 175.800 -0.261 0.000 1.100 171 F CA 2.583 60.377 58.000 -0.344 0.000 1.226 171 F CB -0.030 38.777 39.000 -0.323 0.000 0.983 171 F HN 0.621 nan 8.300 nan 0.000 0.479 172 S N -1.079 114.647 115.700 0.044 0.000 2.599 172 S HA 0.724 5.194 4.470 -0.000 0.000 0.287 172 S C -0.559 173.993 174.600 -0.080 0.000 1.105 172 S CA -0.128 58.046 58.200 -0.043 0.000 0.899 172 S CB 1.999 65.198 63.200 -0.003 0.000 1.100 172 S HN 0.432 nan 8.310 nan 0.000 0.482 173 S N -0.096 115.552 115.700 -0.088 0.000 2.607 173 S HA 0.897 5.367 4.470 -0.000 0.000 0.273 173 S C -1.118 173.434 174.600 -0.080 0.000 1.148 173 S CA -0.720 57.426 58.200 -0.090 0.000 0.833 173 S CB 1.305 64.459 63.200 -0.076 0.000 1.130 173 S HN 1.911 nan 8.310 nan 0.000 0.470 174 V N 0.294 120.155 119.914 -0.088 0.000 3.225 174 V HA 0.722 4.842 4.120 -0.000 0.000 0.293 174 V C -1.987 174.056 176.094 -0.086 0.000 1.405 174 V CA -0.519 61.740 62.300 -0.068 0.000 1.038 174 V CB 2.022 33.800 31.823 -0.075 0.000 1.123 174 V HN 1.173 nan 8.190 nan 0.000 0.447 175 V N 3.238 123.118 119.914 -0.056 0.000 2.577 175 V HA 0.574 4.694 4.120 -0.000 0.000 0.303 175 V C 0.355 176.382 176.094 -0.111 0.000 1.042 175 V CA -0.075 62.144 62.300 -0.136 0.000 0.872 175 V CB 1.854 33.581 31.823 -0.160 0.000 0.998 175 V HN 1.127 nan 8.190 nan 0.000 0.423 176 T N 0.915 115.379 114.554 -0.150 0.000 2.802 176 T HA 0.098 4.448 4.350 -0.000 0.000 0.305 176 T C 0.979 175.648 174.700 -0.052 0.000 1.053 176 T CA 0.328 62.396 62.100 -0.055 0.000 1.058 176 T CB 0.926 69.776 68.868 -0.030 0.000 0.988 176 T HN 0.649 nan 8.240 nan 0.000 0.539 177 Q N 0.990 120.834 119.800 0.072 0.000 2.170 177 Q HA 0.008 4.348 4.340 -0.000 0.000 0.203 177 Q C 2.196 178.343 176.000 0.245 0.000 0.976 177 Q CA 1.846 57.766 55.803 0.195 0.000 0.858 177 Q CB -0.887 27.937 28.738 0.144 0.000 0.907 177 Q HN 0.925 nan 8.270 nan 0.000 0.433 178 A N -1.090 121.773 122.820 0.071 0.000 2.238 178 A HA 0.373 4.693 4.320 -0.000 0.000 0.208 178 A C 1.380 178.865 177.584 -0.164 0.000 1.177 178 A CA 0.742 52.807 52.037 0.047 0.000 0.804 178 A CB -0.479 18.522 19.000 0.001 0.000 0.823 178 A HN 0.647 nan 8.150 nan 0.000 0.482 179 G N -0.564 107.858 108.800 -0.630 0.000 2.131 179 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.201 179 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.201 179 G C -0.352 174.057 174.900 -0.818 0.000 1.000 179 G CA 0.070 44.247 45.100 -1.537 0.000 0.680 179 G HN 0.576 nan 8.290 nan 0.000 0.514 180 E N -0.144 119.769 120.200 -0.478 0.000 2.194 180 E HA 0.503 4.853 4.350 -0.000 0.000 0.284 180 E C 0.210 176.631 176.600 -0.297 0.000 1.035 180 E CA -0.758 55.460 56.400 -0.304 0.000 0.836 180 E CB 1.616 31.218 29.700 -0.163 0.000 1.070 180 E HN 0.258 nan 8.360 nan 0.000 0.401 181 L N 4.691 125.753 121.223 -0.269 0.000 2.319 181 L HA 0.208 4.548 4.340 -0.000 0.000 0.280 181 L C -1.122 175.648 176.870 -0.166 0.000 1.099 181 L CA -0.199 54.518 54.840 -0.205 0.000 0.828 181 L CB 0.879 42.828 42.059 -0.183 0.000 1.150 181 L HN 0.281 nan 8.230 nan 0.000 0.442 182 V N 6.958 126.762 119.914 -0.183 0.000 2.409 182 V HA 0.436 4.556 4.120 -0.000 0.000 0.291 182 V C -0.055 175.936 176.094 -0.171 0.000 1.020 182 V CA -0.595 61.567 62.300 -0.229 0.000 0.848 182 V CB 1.486 33.039 31.823 -0.450 0.000 0.990 182 V HN 0.594 nan 8.190 nan 0.000 0.430 183 L N 4.011 125.158 121.223 -0.126 0.000 2.322 183 L HA 0.718 5.058 4.340 -0.000 0.000 0.281 183 L C 0.826 177.608 176.870 -0.146 0.000 1.014 183 L CA -0.487 54.282 54.840 -0.119 0.000 0.815 183 L CB 1.843 43.842 42.059 -0.099 0.000 1.247 183 L HN 0.752 nan 8.230 nan 0.000 0.421 184 G N 1.747 110.466 108.800 -0.136 0.000 2.372 184 G HA2 0.552 4.512 3.960 -0.000 0.000 0.283 184 G HA3 0.552 4.512 3.960 -0.000 0.000 0.283 184 G C -0.405 174.426 174.900 -0.115 0.000 1.177 184 G CA -0.207 44.814 45.100 -0.132 0.000 0.842 184 G HN 0.728 nan 8.290 nan 0.000 0.503 185 A N 4.398 127.139 122.820 -0.132 0.000 2.943 185 A HA 0.646 4.966 4.320 -0.000 0.000 0.327 185 A C -1.532 175.963 177.584 -0.150 0.000 1.141 185 A CA -1.063 50.873 52.037 -0.167 0.000 0.773 185 A CB 1.588 20.458 19.000 -0.218 0.000 1.143 185 A HN 0.445 nan 8.150 nan 0.000 0.463 186 P HA -0.063 nan 4.420 nan 0.000 0.226 186 P C 1.296 178.603 177.300 0.012 0.000 1.153 186 P CA 1.581 64.606 63.100 -0.124 0.000 0.777 186 P CB 0.203 31.611 31.700 -0.485 0.000 0.794 187 G N -0.127 108.616 108.800 -0.095 0.000 2.985 187 G HA2 0.140 4.100 3.960 -0.000 0.000 0.209 187 G HA3 0.140 4.100 3.960 -0.000 0.000 0.209 187 G C 0.882 175.645 174.900 -0.229 0.000 1.165 187 G CA 0.073 45.127 45.100 -0.078 0.000 0.776 187 G HN 0.398 nan 8.290 nan 0.000 0.541 188 G N -0.521 108.157 108.800 -0.204 0.000 2.474 188 G HA2 0.245 4.205 3.960 -0.000 0.000 0.233 188 G HA3 0.245 4.205 3.960 -0.000 0.000 0.233 188 G C 0.031 174.787 174.900 -0.240 0.000 1.278 188 G CA -0.279 44.599 45.100 -0.370 0.000 0.861 188 G HN 0.413 nan 8.290 nan 0.000 0.567 189 Y N -0.453 119.778 120.300 -0.115 0.000 3.001 189 Y HA -0.230 4.320 4.550 -0.000 0.000 0.199 189 Y C 0.774 176.694 175.900 0.033 0.000 1.320 189 Y CA 0.746 58.801 58.100 -0.075 0.000 0.974 189 Y CB -2.817 35.541 38.460 -0.169 0.000 1.291 189 Y HN 0.900 nan 8.280 nan 0.000 0.465 190 Y N -1.020 119.278 120.300 -0.003 0.000 3.234 190 Y HA -0.228 4.322 4.550 -0.000 0.000 0.207 190 Y C 0.695 176.598 175.900 0.005 0.000 1.316 190 Y CA 1.095 59.158 58.100 -0.063 0.000 1.309 190 Y CB -1.778 36.701 38.460 0.032 0.000 1.408 190 Y HN 0.491 nan 8.280 nan 0.000 0.544 191 F N -4.069 115.991 119.950 0.184 0.000 2.628 191 F HA -0.373 4.154 4.527 -0.000 0.000 0.319 191 F C 1.064 176.998 175.800 0.224 0.000 0.645 191 F CA 0.605 58.728 58.000 0.205 0.000 1.499 191 F CB -2.013 37.092 39.000 0.175 0.000 1.900 191 F HN 0.175 nan 8.300 nan 0.000 0.308 192 L N 0.099 121.496 121.223 0.290 0.000 2.095 192 L HA 0.453 4.793 4.340 -0.000 0.000 0.204 192 L C 1.608 178.673 176.870 0.325 0.000 1.080 192 L CA 1.817 56.827 54.840 0.283 0.000 0.759 192 L CB -0.763 41.428 42.059 0.220 0.000 0.914 192 L HN 0.550 nan 8.230 nan 0.000 0.439 193 G N -0.505 108.441 108.800 0.244 0.000 2.617 193 G HA2 0.233 4.193 3.960 -0.000 0.000 0.686 193 G HA3 0.233 4.193 3.960 -0.000 0.000 0.686 193 G C -1.379 173.666 174.900 0.241 0.000 1.214 193 G CA -0.464 44.796 45.100 0.266 0.000 0.796 193 G HN 0.413 nan 8.290 nan 0.000 0.654 194 L N -1.312 120.014 121.223 0.172 0.000 2.568 194 L HA 0.997 5.337 4.340 -0.000 0.000 0.257 194 L C -1.044 175.887 176.870 0.101 0.000 1.024 194 L CA -1.438 53.489 54.840 0.144 0.000 0.854 194 L CB 1.496 43.337 42.059 -0.362 0.000 1.460 194 L HN 0.766 nan 8.230 nan 0.000 0.409 195 L N 1.466 122.723 121.223 0.056 0.000 2.334 195 L HA 0.979 5.319 4.340 -0.000 0.000 0.273 195 L C -0.126 176.647 176.870 -0.161 0.000 1.013 195 L CA -0.243 54.529 54.840 -0.115 0.000 0.816 195 L CB 1.801 43.793 42.059 -0.112 0.000 1.278 195 L HN 1.039 nan 8.230 nan 0.000 0.431 196 A N 2.933 125.696 122.820 -0.095 0.000 2.371 196 A HA 0.797 5.117 4.320 -0.000 0.000 0.311 196 A C -1.252 176.370 177.584 0.063 0.000 1.068 196 A CA -0.466 51.560 52.037 -0.018 0.000 0.744 196 A CB 1.742 20.687 19.000 -0.091 0.000 1.239 196 A HN 0.539 nan 8.150 nan 0.000 0.435 197 Q N 1.072 120.950 119.800 0.130 0.000 2.331 197 Q HA 0.738 5.078 4.340 -0.000 0.000 0.272 197 Q C -1.653 174.359 176.000 0.019 0.000 1.062 197 Q CA -0.406 55.428 55.803 0.051 0.000 0.806 197 Q CB 2.215 30.983 28.738 0.051 0.000 1.312 197 Q HN 1.618 nan 8.270 nan 0.000 0.431 198 A N 4.213 126.958 122.820 -0.126 0.000 2.566 198 A HA 0.669 4.989 4.320 -0.000 0.000 0.297 198 A C -2.843 174.587 177.584 -0.257 0.000 1.059 198 A CA -1.145 50.760 52.037 -0.219 0.000 0.691 198 A CB 1.638 20.371 19.000 -0.446 0.000 1.282 198 A HN 0.539 nan 8.150 nan 0.000 0.401 199 P HA 0.199 nan 4.420 nan 0.000 0.268 199 P C 1.184 178.384 177.300 -0.166 0.000 1.204 199 P CA -0.089 62.906 63.100 -0.175 0.000 0.768 199 P CB 0.760 32.402 31.700 -0.098 0.000 0.842 200 V N 3.624 123.435 119.914 -0.172 0.000 2.282 200 V HA -0.330 3.790 4.120 -0.000 0.000 0.249 200 V C 2.395 178.606 176.094 0.195 0.000 1.057 200 V CA 2.783 65.082 62.300 -0.003 0.000 1.032 200 V CB -1.664 30.188 31.823 0.048 0.000 0.645 200 V HN 0.670 nan 8.190 nan 0.000 0.447 201 A N -0.064 122.846 122.820 0.150 0.000 1.948 201 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 201 A C 1.914 179.598 177.584 0.167 0.000 1.177 201 A CA 2.289 54.434 52.037 0.180 0.000 0.636 201 A CB -0.606 18.462 19.000 0.113 0.000 0.815 201 A HN 0.587 nan 8.150 nan 0.000 0.449 202 D N -0.601 119.850 120.400 0.085 0.000 2.289 202 D HA 0.045 4.685 4.640 -0.000 0.000 0.207 202 D C 1.743 178.094 176.300 0.085 0.000 0.966 202 D CA 0.503 54.548 54.000 0.075 0.000 0.868 202 D CB -0.197 40.620 40.800 0.029 0.000 0.943 202 D HN 0.542 nan 8.370 nan 0.000 0.514 203 I N -0.213 120.367 120.570 0.017 0.000 2.286 203 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 203 I C 1.854 177.995 176.117 0.041 0.000 1.104 203 I CA 0.724 62.007 61.300 -0.028 0.000 1.397 203 I CB -0.096 37.743 38.000 -0.268 0.000 1.072 203 I HN -0.121 nan 8.210 nan 0.000 0.417 204 F N 1.047 121.036 119.950 0.065 0.000 2.113 204 F HA -0.207 4.320 4.527 -0.000 0.000 0.297 204 F C 2.935 178.794 175.800 0.099 0.000 1.103 204 F CA 1.754 59.803 58.000 0.082 0.000 1.248 204 F CB -0.569 38.471 39.000 0.067 0.000 0.999 204 F HN 0.083 nan 8.300 nan 0.000 0.475 205 S N -1.374 114.492 115.700 0.276 0.000 2.522 205 S HA -0.086 4.384 4.470 -0.000 0.000 0.227 205 S C 1.747 176.425 174.600 0.130 0.000 0.986 205 S CA 0.812 59.117 58.200 0.174 0.000 0.929 205 S CB -0.633 62.647 63.200 0.133 0.000 0.769 205 S HN 0.328 nan 8.310 nan 0.000 0.529 206 S N -0.732 115.061 115.700 0.156 0.000 2.523 206 S HA 0.254 4.724 4.470 -0.000 0.000 0.217 206 S C 0.120 174.702 174.600 -0.030 0.000 0.996 206 S CA -0.806 57.482 58.200 0.146 0.000 0.921 206 S CB -0.556 62.814 63.200 0.283 0.000 0.829 206 S HN 0.610 nan 8.310 nan 0.000 0.495 207 Y N 3.073 123.241 120.300 -0.220 0.000 2.310 207 Y HA 0.686 5.236 4.550 -0.000 0.000 0.326 207 Y C -0.110 175.523 175.900 -0.445 0.000 1.151 207 Y CA -0.785 56.947 58.100 -0.613 0.000 1.195 207 Y CB 0.645 38.848 38.460 -0.429 0.000 1.210 207 Y HN 0.034 nan 8.280 nan 0.000 0.483 208 R N 5.502 125.128 120.500 -1.456 0.000 2.698 208 R HA 0.364 4.704 4.340 -0.000 0.000 0.275 208 R C -3.029 172.472 176.300 -1.333 0.000 1.001 208 R CA -2.422 53.039 56.100 -1.064 0.000 0.896 208 R CB 1.327 31.319 30.300 -0.514 0.000 1.218 208 R HN 0.543 nan 8.270 nan 0.000 0.462 209 P HA 0.102 nan 4.420 nan 0.000 0.268 209 P C 0.838 177.970 177.300 -0.281 0.000 1.205 209 P CA 0.759 63.624 63.100 -0.392 0.000 0.771 209 P CB 0.539 32.174 31.700 -0.108 0.000 0.858 210 G N 2.273 110.978 108.800 -0.158 0.000 2.268 210 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.240 210 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.240 210 G C 0.985 175.848 174.900 -0.062 0.000 1.010 210 G CA 0.205 45.259 45.100 -0.076 0.000 0.618 210 G HN 0.433 nan 8.290 nan 0.000 0.516 211 I N 0.910 121.391 120.570 -0.148 0.000 2.179 211 I HA -0.036 4.134 4.170 -0.000 0.000 0.242 211 I C 2.770 178.958 176.117 0.117 0.000 1.088 211 I CA 2.303 63.567 61.300 -0.061 0.000 1.357 211 I CB -1.197 36.700 38.000 -0.172 0.000 1.051 211 I HN 0.599 nan 8.210 nan 0.000 0.409 212 L N -1.930 119.413 121.223 0.202 0.000 3.159 212 L HA -0.302 4.038 4.340 -0.000 0.000 0.370 212 L C 0.551 177.686 176.870 0.441 0.000 1.458 212 L CA 1.128 56.209 54.840 0.402 0.000 3.093 212 L CB -1.303 40.997 42.059 0.403 0.000 1.152 212 L HN 0.150 nan 8.230 nan 0.000 0.779 213 L N 0.272 121.700 121.223 0.343 0.000 2.295 213 L HA 0.436 4.776 4.340 -0.000 0.000 0.281 213 L C -0.557 176.409 176.870 0.160 0.000 1.018 213 L CA -0.371 54.536 54.840 0.112 0.000 0.841 213 L CB 1.078 43.188 42.059 0.085 0.000 1.218 213 L HN 0.358 nan 8.230 nan 0.000 0.424 214 W N 2.623 123.800 121.300 -0.204 0.000 3.047 214 W HA 0.515 5.175 4.660 -0.000 0.000 0.341 214 W C -1.133 175.233 176.519 -0.255 0.000 1.225 214 W CA -0.922 56.282 57.345 -0.235 0.000 1.150 214 W CB 0.727 30.131 29.460 -0.093 0.000 1.470 214 W HN 0.171 nan 8.180 nan 0.000 0.578 215 H N 1.184 120.336 119.070 0.136 0.000 2.517 215 H HA 0.459 5.015 4.556 -0.000 0.000 0.317 215 H C -0.683 174.712 175.328 0.113 0.000 1.080 215 H CA -0.664 55.402 56.048 0.030 0.000 1.301 215 H CB 1.892 31.691 29.762 0.062 0.000 1.425 215 H HN 0.296 nan 8.280 nan 0.000 0.471 216 V N 3.680 123.678 119.914 0.140 0.000 2.275 216 V HA -0.001 4.119 4.120 -0.000 0.000 0.272 216 V C 1.407 177.566 176.094 0.109 0.000 1.028 216 V CA -0.261 62.128 62.300 0.148 0.000 0.810 216 V CB 0.986 32.873 31.823 0.107 0.000 1.043 216 V HN 0.874 nan 8.190 nan 0.000 0.453 217 S N 2.649 118.412 115.700 0.104 0.000 2.453 217 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 217 S C 1.673 176.305 174.600 0.052 0.000 1.005 217 S CA 1.021 59.260 58.200 0.065 0.000 0.949 217 S CB -0.136 63.091 63.200 0.045 0.000 0.774 217 S HN 0.820 nan 8.310 nan 0.000 0.510 218 S N 1.065 116.794 115.700 0.047 0.000 2.631 218 S HA 0.129 4.599 4.470 -0.000 0.000 0.217 218 S C 0.628 175.248 174.600 0.032 0.000 0.958 218 S CA -0.592 57.629 58.200 0.035 0.000 0.920 218 S CB -0.651 62.560 63.200 0.018 0.000 0.776 218 S HN 0.857 nan 8.310 nan 0.000 0.517 219 Q N 0.954 120.783 119.800 0.048 0.000 2.382 219 Q HA 0.577 4.917 4.340 -0.000 0.000 0.229 219 Q C -0.624 175.436 176.000 0.100 0.000 1.006 219 Q CA -0.515 55.329 55.803 0.068 0.000 0.916 219 Q CB 0.753 29.557 28.738 0.110 0.000 1.235 219 Q HN 0.116 nan 8.270 nan 0.000 0.512 220 S N 1.614 117.397 115.700 0.137 0.000 2.668 220 S HA 0.507 4.977 4.470 -0.000 0.000 0.277 220 S C -1.678 173.091 174.600 0.281 0.000 1.170 220 S CA -0.694 57.631 58.200 0.209 0.000 0.994 220 S CB 0.839 64.149 63.200 0.184 0.000 1.051 220 S HN 0.530 nan 8.310 nan 0.000 0.484 221 L N 3.715 125.043 121.223 0.175 0.000 2.330 221 L HA 0.650 4.990 4.340 -0.000 0.000 0.271 221 L C 0.881 177.488 176.870 -0.438 0.000 1.013 221 L CA -0.105 54.708 54.840 -0.044 0.000 0.816 221 L CB 1.973 44.034 42.059 0.004 0.000 1.287 221 L HN 0.817 nan 8.230 nan 0.000 0.435 222 S N 0.706 115.868 115.700 -0.897 0.000 2.625 222 S HA 0.577 5.047 4.470 -0.000 0.000 0.258 222 S C -0.339 173.903 174.600 -0.597 0.000 1.256 222 S CA -0.330 57.154 58.200 -1.193 0.000 0.983 222 S CB 0.288 63.011 63.200 -0.794 0.000 1.032 222 S HN 0.217 nan 8.310 nan 0.000 0.572 223 F N -0.426 119.497 119.950 -0.044 0.000 2.561 223 F HA 0.451 4.978 4.527 -0.000 0.000 0.321 223 F C 0.649 176.063 175.800 -0.644 0.000 1.065 223 F CA -1.151 56.753 58.000 -0.161 0.000 0.934 223 F CB 1.139 40.103 39.000 -0.060 0.000 1.215 223 F HN 0.505 nan 8.300 nan 0.000 0.471 224 D N 0.632 120.241 120.400 -1.319 0.000 2.360 224 D HA 0.303 4.943 4.640 -0.000 0.000 0.242 224 D C -0.613 175.293 176.300 -0.657 0.000 1.184 224 D CA 0.490 53.667 54.000 -1.370 0.000 0.930 224 D CB 1.509 41.094 40.800 -2.026 0.000 1.161 224 D HN 0.479 nan 8.370 nan 0.000 0.447 225 S N -1.095 114.341 115.700 -0.440 0.000 2.588 225 S HA 0.417 4.887 4.470 -0.000 0.000 0.275 225 S C 0.044 174.614 174.600 -0.050 0.000 1.130 225 S CA -0.224 57.824 58.200 -0.254 0.000 0.855 225 S CB 1.150 64.148 63.200 -0.336 0.000 1.116 225 S HN 0.374 nan 8.310 nan 0.000 0.472 226 S N 1.800 117.503 115.700 0.006 0.000 2.629 226 S HA 0.239 4.709 4.470 -0.000 0.000 0.236 226 S C 0.115 174.736 174.600 0.035 0.000 1.010 226 S CA -0.337 57.945 58.200 0.137 0.000 0.981 226 S CB -0.392 62.850 63.200 0.069 0.000 0.919 226 S HN 0.613 nan 8.310 nan 0.000 0.514 227 N N 3.446 122.113 118.700 -0.054 0.000 2.420 227 N HA 0.294 5.034 4.740 -0.000 0.000 0.262 227 N C -2.043 173.118 175.510 -0.581 0.000 1.144 227 N CA -2.001 50.953 53.050 -0.160 0.000 0.952 227 N CB 1.252 39.772 38.487 0.055 0.000 1.081 227 N HN -0.003 nan 8.380 nan 0.000 0.480 228 P HA -0.094 nan 4.420 nan 0.000 0.222 228 P C 0.524 177.059 177.300 -1.275 0.000 1.147 228 P CA 1.064 63.179 63.100 -1.642 0.000 0.790 228 P CB 0.269 31.508 31.700 -0.770 0.000 0.780 229 E N -1.576 118.111 120.200 -0.856 0.000 2.219 229 E HA -0.214 4.136 4.350 -0.000 0.000 0.198 229 E C 1.184 177.052 176.600 -1.219 0.000 0.998 229 E CA 1.145 56.891 56.400 -1.090 0.000 0.818 229 E CB -0.484 28.686 29.700 -0.884 0.000 0.741 229 E HN 0.455 nan 8.360 nan 0.000 0.477 230 Y N -0.705 119.227 120.300 -0.613 0.000 2.500 230 Y HA 0.103 4.653 4.550 -0.000 0.000 0.270 230 Y C 0.559 176.424 175.900 -0.057 0.000 1.134 230 Y CA -0.257 57.717 58.100 -0.209 0.000 1.293 230 Y CB 0.304 38.762 38.460 -0.003 0.000 1.063 230 Y HN -0.111 nan 8.280 nan 0.000 0.534 231 F N 2.418 122.212 119.950 -0.260 0.000 2.578 231 F HA -0.082 4.445 4.527 -0.000 0.000 0.376 231 F C 0.567 176.205 175.800 -0.271 0.000 1.085 231 F CA -0.126 57.745 58.000 -0.215 0.000 1.260 231 F CB 0.321 39.157 39.000 -0.275 0.000 1.095 231 F HN 0.287 nan 8.300 nan 0.000 0.573 232 D N 2.159 122.587 120.400 0.047 0.000 2.751 232 D HA -0.176 4.464 4.640 -0.000 0.000 0.233 232 D C 1.141 177.169 176.300 -0.453 0.000 1.149 232 D CA 0.797 54.691 54.000 -0.178 0.000 0.682 232 D CB -1.366 39.292 40.800 -0.237 0.000 1.068 232 D HN 0.876 nan 8.370 nan 0.000 0.429 233 G N -0.602 108.117 108.800 -0.135 0.000 2.777 233 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.211 233 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.211 233 G C 0.512 175.481 174.900 0.116 0.000 1.149 233 G CA -0.148 44.937 45.100 -0.025 0.000 0.785 233 G HN 0.322 nan 8.290 nan 0.000 0.536 234 Y N -2.400 118.050 120.300 0.250 0.000 3.491 234 Y HA -0.167 4.383 4.550 -0.000 0.000 0.215 234 Y C 0.604 176.664 175.900 0.267 0.000 1.219 234 Y CA -0.563 57.676 58.100 0.231 0.000 1.485 234 Y CB -2.549 36.052 38.460 0.235 0.000 1.450 234 Y HN 0.471 nan 8.280 nan 0.000 0.603 235 W N 1.639 123.088 121.300 0.249 0.000 2.505 235 W HA 0.382 5.042 4.660 -0.000 0.000 0.332 235 W C 1.205 177.782 176.519 0.096 0.000 1.434 235 W CA 2.142 59.592 57.345 0.176 0.000 1.320 235 W CB 0.264 29.853 29.460 0.215 0.000 1.363 235 W HN 0.626 nan 8.180 nan 0.000 0.565 236 G N 3.905 112.622 108.800 -0.138 0.000 2.184 236 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.206 236 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.206 236 G C 0.544 175.418 174.900 -0.042 0.000 0.995 236 G CA 0.111 45.103 45.100 -0.180 0.000 0.651 236 G HN 0.666 nan 8.290 nan 0.000 0.511 237 Y N 2.268 122.511 120.300 -0.094 0.000 2.256 237 Y HA 0.153 4.703 4.550 -0.000 0.000 0.288 237 Y C 1.684 177.638 175.900 0.090 0.000 1.155 237 Y CA 2.472 60.555 58.100 -0.027 0.000 1.203 237 Y CB 0.175 38.673 38.460 0.063 0.000 0.980 237 Y HN 0.772 nan 8.280 nan 0.000 0.530 238 S N -1.332 114.464 115.700 0.161 0.000 2.588 238 S HA 0.664 5.134 4.470 -0.000 0.000 0.275 238 S C -1.361 173.192 174.600 -0.077 0.000 1.130 238 S CA -0.461 57.765 58.200 0.044 0.000 0.855 238 S CB 1.915 65.142 63.200 0.046 0.000 1.116 238 S HN 0.130 nan 8.310 nan 0.000 0.472 239 V N 0.022 119.879 119.914 -0.095 0.000 3.077 239 V HA 0.918 5.038 4.120 -0.000 0.000 0.299 239 V C -1.009 175.029 176.094 -0.094 0.000 1.276 239 V CA 0.245 62.464 62.300 -0.135 0.000 0.993 239 V CB 1.639 33.355 31.823 -0.178 0.000 1.076 239 V HN 1.954 nan 8.190 nan 0.000 0.434 240 A N 3.772 126.548 122.820 -0.073 0.000 2.588 240 A HA 0.999 5.319 4.320 -0.000 0.000 0.290 240 A C -1.077 176.528 177.584 0.036 0.000 1.136 240 A CA -0.001 52.022 52.037 -0.024 0.000 0.681 240 A CB 1.859 20.852 19.000 -0.011 0.000 1.282 240 A HN 2.135 nan 8.150 nan 0.000 0.421 241 V N -2.515 117.447 119.914 0.081 0.000 3.040 241 V HA 1.061 5.181 4.120 -0.000 0.000 0.312 241 V C 0.048 176.257 176.094 0.191 0.000 1.115 241 V CA 0.160 62.566 62.300 0.177 0.000 0.998 241 V CB 1.276 33.205 31.823 0.177 0.000 1.042 241 V HN 2.329 nan 8.190 nan 0.000 0.433 242 G N 1.174 110.154 108.800 0.300 0.000 2.554 242 G HA2 0.580 4.540 3.960 -0.000 0.000 0.306 242 G HA3 0.580 4.540 3.960 -0.000 0.000 0.306 242 G C -1.885 173.190 174.900 0.292 0.000 1.320 242 G CA -0.393 44.894 45.100 0.311 0.000 0.800 242 G HN 1.066 nan 8.290 nan 0.000 0.481 243 E N -0.377 119.899 120.200 0.126 0.000 2.141 243 E HA 0.682 5.032 4.350 -0.000 0.000 0.259 243 E C -1.125 175.278 176.600 -0.329 0.000 0.883 243 E CA -0.731 55.617 56.400 -0.087 0.000 0.744 243 E CB 0.720 30.282 29.700 -0.230 0.000 1.150 243 E HN 0.263 nan 8.360 nan 0.000 0.420 244 F N 1.829 121.823 119.950 0.073 0.000 2.856 244 F HA 0.173 4.700 4.527 -0.000 0.000 0.338 244 F C 0.777 176.616 175.800 0.065 0.000 1.100 244 F CA -0.274 57.783 58.000 0.094 0.000 1.150 244 F CB 0.966 40.038 39.000 0.120 0.000 1.101 244 F HN 0.425 nan 8.300 nan 0.000 0.548 245 D N -0.908 119.586 120.400 0.158 0.000 2.501 245 D HA 0.220 4.860 4.640 -0.000 0.000 0.224 245 D C 1.702 178.030 176.300 0.046 0.000 1.202 245 D CA 0.459 54.510 54.000 0.085 0.000 0.829 245 D CB 0.053 40.875 40.800 0.036 0.000 1.023 245 D HN 0.216 nan 8.370 nan 0.000 0.499 246 G N 0.980 109.798 108.800 0.031 0.000 2.205 246 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.269 246 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.269 246 G C -0.036 174.861 174.900 -0.006 0.000 0.977 246 G CA 0.485 45.588 45.100 0.006 0.000 0.652 246 G HN 0.566 nan 8.290 nan 0.000 0.539 247 D N 0.488 120.885 120.400 -0.005 0.000 2.493 247 D HA 0.432 5.072 4.640 -0.000 0.000 0.235 247 D C 1.927 178.216 176.300 -0.019 0.000 1.117 247 D CA -0.668 53.327 54.000 -0.009 0.000 0.930 247 D CB -0.159 40.639 40.800 -0.003 0.000 1.010 247 D HN 0.185 nan 8.370 nan 0.000 0.514 248 L N 2.276 123.483 121.223 -0.027 0.000 2.270 248 L HA -0.208 4.132 4.340 -0.000 0.000 0.217 248 L C 1.863 178.720 176.870 -0.022 0.000 1.107 248 L CA 0.615 55.435 54.840 -0.033 0.000 0.772 248 L CB -0.329 41.709 42.059 -0.036 0.000 0.902 248 L HN 0.334 nan 8.230 nan 0.000 0.439 249 N N -0.293 118.397 118.700 -0.016 0.000 2.244 249 N HA -0.061 4.679 4.740 -0.000 0.000 0.183 249 N C 0.881 176.377 175.510 -0.022 0.000 1.016 249 N CA 1.280 54.322 53.050 -0.013 0.000 0.866 249 N CB -0.079 38.404 38.487 -0.006 0.000 0.980 249 N HN 0.456 nan 8.380 nan 0.000 0.430 250 T N -2.035 112.501 114.554 -0.029 0.000 2.925 250 T HA 0.508 4.858 4.350 -0.000 0.000 0.285 250 T C -0.121 174.541 174.700 -0.064 0.000 1.021 250 T CA -0.764 61.301 62.100 -0.058 0.000 1.042 250 T CB 2.101 70.934 68.868 -0.058 0.000 1.037 250 T HN -0.191 nan 8.240 nan 0.000 0.481 251 T N 2.612 117.099 114.554 -0.112 0.000 2.794 251 T HA 0.511 4.861 4.350 -0.000 0.000 0.280 251 T C -0.405 174.169 174.700 -0.210 0.000 0.987 251 T CA -0.662 61.386 62.100 -0.087 0.000 0.993 251 T CB 1.196 70.045 68.868 -0.031 0.000 0.939 251 T HN 0.639 nan 8.240 nan 0.000 0.449 252 E N 1.561 121.726 120.200 -0.059 0.000 2.242 252 E HA 0.496 4.846 4.350 -0.000 0.000 0.275 252 E C -0.995 175.641 176.600 0.060 0.000 1.002 252 E CA -0.556 55.794 56.400 -0.082 0.000 0.841 252 E CB 0.719 30.499 29.700 0.134 0.000 1.109 252 E HN 0.456 nan 8.360 nan 0.000 0.394 253 Y N 0.152 120.467 120.300 0.025 0.000 2.420 253 Y HA 0.538 5.088 4.550 -0.000 0.000 0.334 253 Y C -0.158 175.711 175.900 -0.052 0.000 1.094 253 Y CA -1.362 56.736 58.100 -0.004 0.000 1.126 253 Y CB 1.099 39.556 38.460 -0.004 0.000 1.217 253 Y HN 0.149 nan 8.280 nan 0.000 0.462 254 V N 3.498 123.461 119.914 0.082 0.000 2.487 254 V HA 0.626 4.746 4.120 -0.000 0.000 0.298 254 V C -0.766 175.243 176.094 -0.143 0.000 1.028 254 V CA -0.857 61.398 62.300 -0.074 0.000 0.860 254 V CB 1.770 33.541 31.823 -0.086 0.000 0.991 254 V HN 0.516 nan 8.190 nan 0.000 0.427 255 V N 3.290 123.063 119.914 -0.234 0.000 2.577 255 V HA 0.716 4.836 4.120 -0.000 0.000 0.303 255 V C 0.550 176.440 176.094 -0.340 0.000 1.042 255 V CA -0.495 61.561 62.300 -0.405 0.000 0.872 255 V CB 1.994 33.313 31.823 -0.840 0.000 0.998 255 V HN 0.942 nan 8.190 nan 0.000 0.423 256 G N 2.722 111.373 108.800 -0.248 0.000 2.372 256 G HA2 0.613 4.573 3.960 -0.000 0.000 0.283 256 G HA3 0.613 4.573 3.960 -0.000 0.000 0.283 256 G C -0.156 174.695 174.900 -0.081 0.000 1.177 256 G CA -0.021 44.994 45.100 -0.142 0.000 0.842 256 G HN 1.230 nan 8.290 nan 0.000 0.503 257 A N 4.287 127.108 122.820 0.001 0.000 2.943 257 A HA 0.656 4.976 4.320 -0.000 0.000 0.327 257 A C -1.727 175.905 177.584 0.080 0.000 1.141 257 A CA -1.129 50.994 52.037 0.144 0.000 0.773 257 A CB 1.632 20.833 19.000 0.336 0.000 1.143 257 A HN 0.432 nan 8.150 nan 0.000 0.463 258 P HA -0.027 nan 4.420 nan 0.000 0.236 258 P C 0.958 178.014 177.300 -0.407 0.000 1.177 258 P CA 1.304 64.190 63.100 -0.356 0.000 0.773 258 P CB 0.087 31.250 31.700 -0.894 0.000 0.878 259 T N -6.805 107.599 114.554 -0.251 0.000 3.129 259 T HA 0.118 4.468 4.350 -0.000 0.000 0.267 259 T C 0.063 174.703 174.700 -0.099 0.000 1.018 259 T CA -0.721 61.250 62.100 -0.216 0.000 0.903 259 T CB -0.843 67.824 68.868 -0.334 0.000 1.067 259 T HN -0.047 nan 8.240 nan 0.000 0.549 260 W N 2.633 123.832 121.300 -0.168 0.000 2.293 260 W HA 0.341 5.001 4.660 -0.000 0.000 0.342 260 W C 0.724 177.126 176.519 -0.196 0.000 1.274 260 W CA 1.265 58.499 57.345 -0.185 0.000 1.290 260 W CB 0.168 29.549 29.460 -0.132 0.000 1.176 260 W HN 0.316 nan 8.180 nan 0.000 0.570 261 S N 6.486 121.552 115.700 -1.058 0.000 3.527 261 S HA -0.235 4.235 4.470 -0.000 0.000 0.409 261 S C -0.024 174.466 174.600 -0.184 0.000 0.900 261 S CA 0.721 58.356 58.200 -0.942 0.000 1.320 261 S CB -1.599 60.886 63.200 -1.192 0.000 0.915 261 S HN 0.988 nan 8.310 nan 0.000 0.575 262 W N -0.146 120.971 121.300 -0.305 0.000 6.111 262 W HA -0.333 4.327 4.660 -0.000 0.000 0.409 262 W C 1.269 177.720 176.519 -0.113 0.000 1.586 262 W CA 1.400 58.640 57.345 -0.175 0.000 1.027 262 W CB -3.015 26.349 29.460 -0.160 0.000 2.784 262 W HN 1.758 nan 8.180 nan 0.000 1.485 263 T N -4.369 110.186 114.554 0.002 0.000 6.387 263 T HA -0.395 3.955 4.350 -0.000 0.000 0.290 263 T C 0.912 175.654 174.700 0.069 0.000 1.901 263 T CA 1.498 63.612 62.100 0.024 0.000 3.035 263 T CB -1.591 67.318 68.868 0.068 0.000 1.917 263 T HN 0.381 nan 8.240 nan 0.000 1.121 264 L N 1.721 122.994 121.223 0.083 0.000 2.079 264 L HA 0.396 4.736 4.340 -0.000 0.000 0.210 264 L C 1.611 178.552 176.870 0.118 0.000 1.081 264 L CA 2.919 57.820 54.840 0.101 0.000 0.752 264 L CB -1.114 41.011 42.059 0.111 0.000 0.896 264 L HN 1.730 nan 8.230 nan 0.000 0.433 265 G N -1.679 107.229 108.800 0.179 0.000 2.721 265 G HA2 0.365 4.325 3.960 -0.000 0.000 0.686 265 G HA3 0.365 4.325 3.960 -0.000 0.000 0.686 265 G C -0.611 174.447 174.900 0.263 0.000 1.236 265 G CA -0.267 44.967 45.100 0.222 0.000 0.786 265 G HN 1.147 nan 8.290 nan 0.000 0.616 266 A N 0.069 123.039 122.820 0.251 0.000 2.610 266 A HA 0.984 5.304 4.320 -0.000 0.000 0.291 266 A C -0.740 176.899 177.584 0.093 0.000 1.086 266 A CA 0.022 52.082 52.037 0.038 0.000 0.677 266 A CB 1.992 20.613 19.000 -0.632 0.000 1.278 266 A HN 2.143 nan 8.150 nan 0.000 0.414 267 V N 0.906 120.849 119.914 0.049 0.000 2.656 267 V HA 0.578 4.698 4.120 -0.000 0.000 0.307 267 V C -0.453 175.552 176.094 -0.148 0.000 1.051 267 V CA -0.430 61.815 62.300 -0.091 0.000 0.893 267 V CB 1.801 33.534 31.823 -0.150 0.000 0.999 267 V HN 0.943 nan 8.190 nan 0.000 0.426 268 E N 3.605 123.729 120.200 -0.127 0.000 2.288 268 E HA 0.642 4.992 4.350 -0.000 0.000 0.268 268 E C -1.394 175.158 176.600 -0.079 0.000 0.885 268 E CA -0.754 55.610 56.400 -0.060 0.000 0.767 268 E CB 3.053 32.825 29.700 0.120 0.000 1.220 268 E HN 0.515 nan 8.360 nan 0.000 0.427 269 I N 3.498 124.021 120.570 -0.079 0.000 2.378 269 I HA 0.374 4.544 4.170 -0.000 0.000 0.291 269 I C -0.659 175.437 176.117 -0.035 0.000 0.992 269 I CA -0.517 60.709 61.300 -0.124 0.000 1.154 269 I CB 0.778 38.620 38.000 -0.262 0.000 1.315 269 I HN 0.229 nan 8.210 nan 0.000 0.448 270 L N 4.423 125.657 121.223 0.018 0.000 2.309 270 L HA 0.544 4.884 4.340 -0.000 0.000 0.261 270 L C -0.640 176.184 176.870 -0.077 0.000 1.021 270 L CA -1.072 53.802 54.840 0.057 0.000 0.823 270 L CB 1.746 43.951 42.059 0.244 0.000 1.366 270 L HN 0.542 nan 8.230 nan 0.000 0.423 271 D N -1.122 119.225 120.400 -0.088 0.000 2.433 271 D HA 0.107 4.747 4.640 -0.000 0.000 0.255 271 D C 0.901 176.917 176.300 -0.473 0.000 1.226 271 D CA -0.299 53.574 54.000 -0.212 0.000 1.015 271 D CB 0.757 41.518 40.800 -0.064 0.000 1.091 271 D HN 0.520 nan 8.370 nan 0.000 0.527 272 S N -1.582 113.713 115.700 -0.674 0.000 2.547 272 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 272 S C 0.983 175.013 174.600 -0.951 0.000 0.980 272 S CA 0.288 57.889 58.200 -0.998 0.000 0.941 272 S CB -0.853 61.849 63.200 -0.831 0.000 0.763 272 S HN 0.545 nan 8.310 nan 0.000 0.532 273 Y N 0.046 120.145 120.300 -0.335 0.000 2.493 273 Y HA 0.322 4.872 4.550 -0.000 0.000 0.275 273 Y C -0.150 175.772 175.900 0.036 0.000 1.183 273 Y CA -0.966 57.034 58.100 -0.167 0.000 1.258 273 Y CB -0.636 37.832 38.460 0.013 0.000 1.108 273 Y HN 0.133 nan 8.280 nan 0.000 0.521 274 Y N -1.606 118.840 120.300 0.243 0.000 4.668 274 Y HA -0.296 4.254 4.550 -0.000 0.000 0.234 274 Y C 0.186 176.277 175.900 0.318 0.000 1.056 274 Y CA -0.386 57.897 58.100 0.304 0.000 2.025 274 Y CB -2.415 36.197 38.460 0.253 0.000 1.613 274 Y HN 0.200 nan 8.280 nan 0.000 0.653 275 Q N 1.061 121.060 119.800 0.331 0.000 2.288 275 Q HA 0.283 4.623 4.340 -0.000 0.000 0.254 275 Q C 0.658 176.754 176.000 0.160 0.000 0.932 275 Q CA -0.416 55.522 55.803 0.225 0.000 0.902 275 Q CB 1.051 29.880 28.738 0.151 0.000 1.203 275 Q HN 0.443 nan 8.270 nan 0.000 0.415 276 R N 2.997 123.581 120.500 0.139 0.000 2.347 276 R HA 0.156 4.496 4.340 -0.000 0.000 0.304 276 R C 0.546 176.855 176.300 0.014 0.000 1.072 276 R CA 0.033 56.196 56.100 0.105 0.000 0.980 276 R CB 0.228 30.603 30.300 0.126 0.000 0.986 276 R HN 0.653 nan 8.270 nan 0.000 0.448 277 L N 2.875 124.057 121.223 -0.068 0.000 2.316 277 L HA 0.211 4.551 4.340 -0.000 0.000 0.207 277 L C 0.241 176.893 176.870 -0.363 0.000 1.070 277 L CA 0.370 55.055 54.840 -0.259 0.000 0.820 277 L CB 0.079 41.910 42.059 -0.379 0.000 0.992 277 L HN 0.708 nan 8.230 nan 0.000 0.466 278 H N -1.228 117.822 119.070 -0.034 0.000 3.046 278 H HA 0.478 5.034 4.556 -0.000 0.000 0.363 278 H C -1.062 174.203 175.328 -0.104 0.000 1.203 278 H CA -0.819 55.185 56.048 -0.073 0.000 1.169 278 H CB 2.299 31.988 29.762 -0.123 0.000 1.851 278 H HN -0.139 nan 8.280 nan 0.000 0.546 279 R N 2.944 123.451 120.500 0.011 0.000 2.561 279 R HA 0.470 4.810 4.340 -0.000 0.000 0.297 279 R C -1.756 174.441 176.300 -0.172 0.000 0.969 279 R CA -0.721 55.307 56.100 -0.121 0.000 0.879 279 R CB 1.148 31.341 30.300 -0.178 0.000 1.178 279 R HN 0.520 nan 8.270 nan 0.000 0.445 280 L N 4.746 125.838 121.223 -0.218 0.000 2.296 280 L HA 0.589 4.929 4.340 -0.000 0.000 0.286 280 L C 0.074 176.811 176.870 -0.220 0.000 1.023 280 L CA -0.869 53.840 54.840 -0.219 0.000 0.812 280 L CB 1.816 43.696 42.059 -0.298 0.000 1.223 280 L HN 0.522 nan 8.230 nan 0.000 0.421 281 R N 1.172 121.486 120.500 -0.311 0.000 2.540 281 R HA 0.545 4.885 4.340 -0.000 0.000 0.287 281 R C 0.325 176.086 176.300 -0.898 0.000 0.980 281 R CA -0.692 55.176 56.100 -0.387 0.000 0.966 281 R CB 1.398 31.608 30.300 -0.151 0.000 1.106 281 R HN 0.772 nan 8.270 nan 0.000 0.480 282 G N 0.165 108.427 108.800 -0.898 0.000 2.636 282 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.246 282 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.246 282 G C 0.205 174.810 174.900 -0.491 0.000 1.216 282 G CA -0.228 44.226 45.100 -1.076 0.000 0.854 282 G HN 0.825 nan 8.290 nan 0.000 0.572 283 E N -1.143 118.893 120.200 -0.274 0.000 2.307 283 E HA 0.061 4.411 4.350 -0.000 0.000 0.195 283 E C 0.756 177.432 176.600 0.127 0.000 0.975 283 E CA 0.173 56.567 56.400 -0.010 0.000 0.878 283 E CB 0.174 29.963 29.700 0.149 0.000 0.845 283 E HN 0.490 nan 8.360 nan 0.000 0.488 284 Q N 0.840 120.751 119.800 0.185 0.000 2.268 284 Q HA 0.244 4.584 4.340 -0.000 0.000 0.266 284 Q C -1.198 174.899 176.000 0.162 0.000 1.006 284 Q CA -0.521 55.397 55.803 0.192 0.000 0.824 284 Q CB 1.452 30.352 28.738 0.271 0.000 1.306 284 Q HN 0.101 nan 8.270 nan 0.000 0.424 285 M N 2.593 122.260 119.600 0.112 0.000 2.248 285 M HA 0.043 4.523 4.480 -0.000 0.000 0.343 285 M C 0.973 177.356 176.300 0.139 0.000 1.243 285 M CA 1.787 57.153 55.300 0.111 0.000 1.025 285 M CB 0.396 33.045 32.600 0.083 0.000 1.759 285 M HN 1.014 nan 8.290 nan 0.000 0.452 286 A N 1.019 123.936 122.820 0.163 0.000 3.396 286 A HA -0.198 4.122 4.320 -0.000 0.000 0.267 286 A C 1.472 179.231 177.584 0.291 0.000 1.139 286 A CA 1.321 53.489 52.037 0.218 0.000 1.115 286 A CB -2.527 16.578 19.000 0.175 0.000 1.133 286 A HN 1.029 nan 8.150 nan 0.000 0.920 287 S N -2.304 113.572 115.700 0.293 0.000 2.561 287 S HA 0.188 4.658 4.470 -0.000 0.000 0.225 287 S C 0.691 175.561 174.600 0.450 0.000 0.977 287 S CA 1.124 59.543 58.200 0.366 0.000 0.926 287 S CB -0.537 62.934 63.200 0.452 0.000 0.769 287 S HN 1.655 nan 8.310 nan 0.000 0.533 288 Y N -0.129 120.311 120.300 0.233 0.000 3.689 288 Y HA -0.247 4.303 4.550 -0.000 0.000 0.221 288 Y C 0.073 176.122 175.900 0.248 0.000 1.247 288 Y CA 0.167 58.385 58.100 0.197 0.000 1.671 288 Y CB -2.317 36.233 38.460 0.149 0.000 1.521 288 Y HN 0.585 nan 8.280 nan 0.000 0.632 289 F N 1.198 121.233 119.950 0.142 0.000 2.571 289 F HA 0.363 4.890 4.527 -0.000 0.000 0.384 289 F C 1.240 177.058 175.800 0.030 0.000 1.058 289 F CA 1.699 59.766 58.000 0.112 0.000 1.200 289 F CB 0.500 39.525 39.000 0.042 0.000 1.077 289 F HN 0.340 nan 8.300 nan 0.000 0.558 290 G N 4.310 112.941 108.800 -0.283 0.000 2.184 290 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.206 290 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.206 290 G C 1.315 176.201 174.900 -0.023 0.000 0.995 290 G CA 0.209 45.194 45.100 -0.193 0.000 0.651 290 G HN 0.837 nan 8.290 nan 0.000 0.511 291 H N 1.532 120.602 119.070 -0.001 0.000 2.426 291 H HA 0.015 4.571 4.556 -0.000 0.000 0.298 291 H C 1.139 176.550 175.328 0.138 0.000 1.107 291 H CA 2.471 58.600 56.048 0.135 0.000 1.298 291 H CB 0.109 30.019 29.762 0.246 0.000 1.377 291 H HN 0.878 nan 8.280 nan 0.000 0.519 292 S N -0.387 115.388 115.700 0.124 0.000 2.541 292 S HA 0.554 5.024 4.470 -0.000 0.000 0.271 292 S C -0.726 173.849 174.600 -0.042 0.000 1.133 292 S CA -0.324 57.896 58.200 0.033 0.000 0.876 292 S CB 2.494 65.740 63.200 0.077 0.000 1.105 292 S HN 0.271 nan 8.310 nan 0.000 0.470 293 V N -1.660 118.220 119.914 -0.056 0.000 2.971 293 V HA 1.053 5.173 4.120 -0.000 0.000 0.309 293 V C -0.422 175.648 176.094 -0.040 0.000 1.130 293 V CA -0.670 61.589 62.300 -0.067 0.000 0.964 293 V CB 1.015 32.782 31.823 -0.093 0.000 1.029 293 V HN 1.817 nan 8.190 nan 0.000 0.427 294 A N 2.510 125.320 122.820 -0.017 0.000 2.486 294 A HA 0.920 5.240 4.320 -0.000 0.000 0.300 294 A C -1.217 176.382 177.584 0.026 0.000 1.048 294 A CA -0.700 51.334 52.037 -0.004 0.000 0.696 294 A CB 2.227 21.223 19.000 -0.007 0.000 1.278 294 A HN 1.542 nan 8.150 nan 0.000 0.405 295 V N 1.370 121.285 119.914 0.001 0.000 2.444 295 V HA 0.835 4.955 4.120 -0.000 0.000 0.294 295 V C -0.085 175.921 176.094 -0.148 0.000 1.022 295 V CA -0.075 62.213 62.300 -0.021 0.000 0.850 295 V CB 1.439 33.248 31.823 -0.023 0.000 0.992 295 V HN 1.130 nan 8.190 nan 0.000 0.426 296 T N 2.411 116.913 114.554 -0.087 0.000 3.047 296 T HA 0.266 4.616 4.350 -0.000 0.000 0.340 296 T C -1.767 172.977 174.700 0.073 0.000 1.421 296 T CA -0.589 61.482 62.100 -0.049 0.000 1.090 296 T CB 1.675 70.547 68.868 0.006 0.000 1.292 296 T HN 0.788 nan 8.240 nan 0.000 0.480 297 D N 2.746 123.242 120.400 0.160 0.000 2.352 297 D HA 0.287 4.927 4.640 -0.000 0.000 0.245 297 D C 1.493 177.870 176.300 0.129 0.000 1.224 297 D CA -0.071 54.020 54.000 0.153 0.000 0.879 297 D CB 0.774 41.659 40.800 0.141 0.000 1.057 297 D HN 0.388 nan 8.370 nan 0.000 0.491 298 V N 1.690 121.681 119.914 0.128 0.000 3.471 298 V HA 0.126 4.246 4.120 -0.000 0.000 0.258 298 V C 0.996 177.204 176.094 0.191 0.000 1.192 298 V CA 0.458 62.841 62.300 0.138 0.000 1.116 298 V CB -0.500 31.382 31.823 0.098 0.000 0.792 298 V HN 0.569 nan 8.190 nan 0.000 0.459 299 N N 1.008 119.822 118.700 0.189 0.000 2.321 299 N HA 0.250 4.990 4.740 -0.000 0.000 0.242 299 N C 1.275 177.017 175.510 0.387 0.000 1.141 299 N CA 0.099 53.293 53.050 0.241 0.000 0.864 299 N CB 0.130 38.679 38.487 0.104 0.000 1.100 299 N HN 0.713 nan 8.380 nan 0.000 0.510 300 G N 1.717 110.707 108.800 0.317 0.000 2.296 300 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.282 300 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.282 300 G C 0.069 174.998 174.900 0.048 0.000 1.014 300 G CA 0.789 45.940 45.100 0.084 0.000 0.812 300 G HN 0.683 nan 8.290 nan 0.000 0.508 301 D N -1.657 118.784 120.400 0.068 0.000 2.402 301 D HA 0.400 5.040 4.640 -0.000 0.000 0.216 301 D C 1.728 178.028 176.300 0.001 0.000 1.128 301 D CA 0.295 54.317 54.000 0.037 0.000 0.833 301 D CB -0.368 40.464 40.800 0.053 0.000 0.971 301 D HN 1.342 nan 8.370 nan 0.000 0.503 302 G N 0.558 109.348 108.800 -0.016 0.000 2.234 302 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 302 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 302 G C 0.282 175.120 174.900 -0.104 0.000 0.987 302 G CA -0.047 45.018 45.100 -0.059 0.000 0.625 302 G HN 0.457 nan 8.290 nan 0.000 0.532 303 R N 0.562 121.026 120.500 -0.060 0.000 2.255 303 R HA 0.419 4.759 4.340 -0.000 0.000 0.326 303 R C -0.153 176.124 176.300 -0.039 0.000 0.986 303 R CA -0.728 55.318 56.100 -0.090 0.000 0.847 303 R CB 0.672 30.958 30.300 -0.024 0.000 1.111 303 R HN 0.541 nan 8.270 nan 0.000 0.452 304 H N 1.909 120.852 119.070 -0.211 0.000 3.034 304 H HA -0.033 4.523 4.556 -0.000 0.000 0.324 304 H C -0.171 175.086 175.328 -0.118 0.000 1.015 304 H CA 0.116 56.011 56.048 -0.255 0.000 1.429 304 H CB 0.674 30.085 29.762 -0.584 0.000 1.429 304 H HN 0.417 nan 8.280 nan 0.000 0.585 305 D N 2.422 122.928 120.400 0.176 0.000 2.326 305 D HA 0.219 4.859 4.640 -0.000 0.000 0.248 305 D C -0.482 176.011 176.300 0.322 0.000 1.001 305 D CA -0.704 53.452 54.000 0.261 0.000 0.961 305 D CB 2.370 43.282 40.800 0.188 0.000 1.183 305 D HN 0.148 nan 8.370 nan 0.000 0.502 306 L N 0.899 122.335 121.223 0.356 0.000 2.341 306 L HA 0.446 4.786 4.340 -0.000 0.000 0.278 306 L C -1.573 175.460 176.870 0.273 0.000 1.005 306 L CA -0.435 54.575 54.840 0.283 0.000 0.818 306 L CB 1.189 43.343 42.059 0.159 0.000 1.259 306 L HN 0.253 nan 8.230 nan 0.000 0.418 307 L N 5.568 126.890 121.223 0.164 0.000 2.329 307 L HA 0.762 5.102 4.340 -0.000 0.000 0.279 307 L C -0.881 176.032 176.870 0.073 0.000 1.014 307 L CA -0.667 54.252 54.840 0.131 0.000 0.814 307 L CB 2.076 44.164 42.059 0.050 0.000 1.257 307 L HN 0.359 nan 8.230 nan 0.000 0.424 308 V N 1.361 121.333 119.914 0.095 0.000 2.709 308 V HA 0.697 4.817 4.120 -0.000 0.000 0.308 308 V C 0.225 176.311 176.094 -0.013 0.000 1.062 308 V CA -0.639 61.610 62.300 -0.086 0.000 0.901 308 V CB 1.904 33.493 31.823 -0.391 0.000 1.003 308 V HN 0.820 nan 8.190 nan 0.000 0.425 309 G N 2.356 111.120 108.800 -0.061 0.000 2.356 309 G HA2 0.653 4.613 3.960 -0.000 0.000 0.322 309 G HA3 0.653 4.613 3.960 -0.000 0.000 0.322 309 G C -0.359 174.603 174.900 0.103 0.000 1.125 309 G CA -0.227 44.893 45.100 0.034 0.000 0.885 309 G HN 1.178 nan 8.290 nan 0.000 0.467 310 A N 4.234 127.202 122.820 0.247 0.000 2.893 310 A HA 0.662 4.982 4.320 -0.000 0.000 0.333 310 A C -1.622 176.156 177.584 0.323 0.000 1.152 310 A CA -1.248 51.008 52.037 0.365 0.000 0.782 310 A CB 1.500 20.869 19.000 0.613 0.000 1.108 310 A HN 0.403 nan 8.150 nan 0.000 0.469 311 P HA -0.079 nan 4.420 nan 0.000 0.225 311 P C 0.631 178.057 177.300 0.210 0.000 1.148 311 P CA 0.985 64.171 63.100 0.144 0.000 0.779 311 P CB 0.179 31.833 31.700 -0.076 0.000 0.780 312 L N -2.657 118.719 121.223 0.256 0.000 2.910 312 L HA 0.252 4.592 4.340 -0.000 0.000 0.252 312 L C 0.629 177.656 176.870 0.261 0.000 1.195 312 L CA -0.908 54.074 54.840 0.237 0.000 1.003 312 L CB -0.536 41.645 42.059 0.204 0.000 1.328 312 L HN -0.108 nan 8.230 nan 0.000 0.540 313 Y N 2.263 122.689 120.300 0.210 0.000 2.717 313 Y HA 0.073 4.623 4.550 -0.000 0.000 0.330 313 Y C 0.364 176.347 175.900 0.138 0.000 1.217 313 Y CA 0.358 58.575 58.100 0.194 0.000 1.506 313 Y CB 0.420 39.005 38.460 0.210 0.000 1.268 313 Y HN 0.076 nan 8.280 nan 0.000 0.561 314 M N 6.832 126.042 119.600 -0.650 0.000 2.088 314 M HA 0.187 4.667 4.480 -0.000 0.000 0.346 314 M C -0.366 175.506 176.300 -0.712 0.000 1.111 314 M CA -0.267 54.758 55.300 -0.458 0.000 1.017 314 M CB 1.156 33.609 32.600 -0.244 0.000 1.568 314 M HN 0.678 nan 8.290 nan 0.000 0.445 315 E N 1.944 121.978 120.200 -0.278 0.000 2.331 315 E HA 0.214 4.564 4.350 -0.000 0.000 0.272 315 E C -0.733 175.836 176.600 -0.051 0.000 1.036 315 E CA -0.259 56.117 56.400 -0.042 0.000 0.864 315 E CB 1.059 30.815 29.700 0.093 0.000 1.035 315 E HN 0.559 nan 8.360 nan 0.000 0.408 316 S N 3.013 118.716 115.700 0.005 0.000 2.549 316 S HA 0.245 4.715 4.470 -0.000 0.000 0.279 316 S C -0.124 174.475 174.600 -0.000 0.000 1.321 316 S CA -0.187 58.012 58.200 -0.001 0.000 1.054 316 S CB 0.593 63.807 63.200 0.024 0.000 0.899 316 S HN 0.405 nan 8.310 nan 0.000 0.497 317 R N 0.681 121.174 120.500 -0.011 0.000 2.905 317 R HA 0.649 4.989 4.340 -0.000 0.000 0.260 317 R C -0.489 175.806 176.300 -0.009 0.000 1.086 317 R CA -1.095 54.999 56.100 -0.011 0.000 0.978 317 R CB 1.070 31.358 30.300 -0.020 0.000 1.215 317 R HN 0.648 nan 8.270 nan 0.000 0.480 318 A N 1.218 124.033 122.820 -0.008 0.000 2.565 318 A HA 0.074 4.394 4.320 -0.000 0.000 0.237 318 A C -0.299 177.281 177.584 -0.007 0.000 1.053 318 A CA 0.707 52.740 52.037 -0.006 0.000 0.755 318 A CB -0.166 18.830 19.000 -0.007 0.000 0.980 318 A HN 0.814 nan 8.150 nan 0.000 0.506 319 D N 0.407 120.804 120.400 -0.005 0.000 2.988 319 D HA -0.150 4.490 4.640 -0.000 0.000 0.221 319 D C 0.310 176.607 176.300 -0.005 0.000 1.122 319 D CA 1.240 55.237 54.000 -0.004 0.000 0.821 319 D CB -1.281 39.516 40.800 -0.005 0.000 1.098 319 D HN 0.890 nan 8.370 nan 0.000 0.433 320 R N -1.916 118.581 120.500 -0.005 0.000 3.770 320 R HA -0.228 4.111 4.340 -0.000 0.000 0.305 320 R C 0.217 176.511 176.300 -0.009 0.000 1.184 320 R CA 1.246 57.343 56.100 -0.005 0.000 0.823 320 R CB -1.504 28.794 30.300 -0.003 0.000 1.285 320 R HN 0.366 nan 8.270 nan 0.000 0.499 321 K N 0.720 121.113 120.400 -0.012 0.000 2.106 321 K HA 0.632 4.952 4.320 -0.000 0.000 0.246 321 K C 0.147 176.730 176.600 -0.028 0.000 0.987 321 K CA -0.605 55.671 56.287 -0.018 0.000 0.904 321 K CB 1.035 33.524 32.500 -0.018 0.000 1.071 321 K HN -0.048 nan 8.250 nan 0.000 0.453 322 L N 0.821 122.022 121.223 -0.036 0.000 2.401 322 L HA 0.572 4.911 4.340 -0.000 0.000 0.266 322 L C -1.080 175.752 176.870 -0.063 0.000 0.991 322 L CA -0.861 53.943 54.840 -0.058 0.000 0.818 322 L CB 2.168 44.189 42.059 -0.062 0.000 1.321 322 L HN 0.693 nan 8.230 nan 0.000 0.413 323 A N 2.036 124.807 122.820 -0.081 0.000 2.357 323 A HA 0.395 4.715 4.320 -0.000 0.000 0.295 323 A C -0.651 176.880 177.584 -0.089 0.000 1.121 323 A CA -0.494 51.485 52.037 -0.097 0.000 0.742 323 A CB 1.209 20.154 19.000 -0.092 0.000 1.181 323 A HN 0.719 nan 8.150 nan 0.000 0.454 324 E N 2.189 122.340 120.200 -0.081 0.000 2.220 324 E HA 0.274 4.624 4.350 -0.000 0.000 0.272 324 E C 0.459 177.074 176.600 0.024 0.000 1.099 324 E CA 0.373 56.779 56.400 0.009 0.000 0.907 324 E CB 0.513 30.299 29.700 0.143 0.000 1.022 324 E HN 0.762 nan 8.360 nan 0.000 0.428 325 V N 1.233 121.203 119.914 0.092 0.000 3.368 325 V HA 0.450 4.570 4.120 -0.000 0.000 0.255 325 V C 0.614 176.846 176.094 0.230 0.000 1.466 325 V CA 0.402 62.776 62.300 0.123 0.000 1.095 325 V CB -0.010 31.849 31.823 0.060 0.000 0.899 325 V HN 0.820 nan 8.190 nan 0.000 0.440 326 G N 0.842 109.822 108.800 0.300 0.000 2.692 326 G HA2 0.092 4.052 3.960 -0.000 0.000 0.686 326 G HA3 0.092 4.052 3.960 -0.000 0.000 0.686 326 G C -0.716 174.421 174.900 0.396 0.000 1.243 326 G CA -0.131 45.195 45.100 0.377 0.000 0.782 326 G HN 0.963 nan 8.290 nan 0.000 0.625 327 R N -0.451 120.252 120.500 0.339 0.000 2.643 327 R HA 0.699 5.039 4.340 -0.000 0.000 0.269 327 R C -1.300 175.018 176.300 0.029 0.000 1.037 327 R CA -0.825 55.329 56.100 0.090 0.000 0.894 327 R CB 2.123 32.181 30.300 -0.403 0.000 1.238 327 R HN 0.867 nan 8.270 nan 0.000 0.459 328 V N 3.825 123.709 119.914 -0.051 0.000 2.555 328 V HA 0.507 4.627 4.120 -0.000 0.000 0.302 328 V C -1.322 174.605 176.094 -0.279 0.000 1.038 328 V CA -0.633 61.611 62.300 -0.092 0.000 0.887 328 V CB 1.689 33.454 31.823 -0.097 0.000 0.991 328 V HN 0.635 nan 8.190 nan 0.000 0.434 329 Y N 4.414 124.694 120.300 -0.033 0.000 2.341 329 Y HA 0.667 5.216 4.550 -0.000 0.000 0.338 329 Y C -0.237 175.577 175.900 -0.143 0.000 0.965 329 Y CA -0.767 57.268 58.100 -0.109 0.000 1.108 329 Y CB 1.812 40.306 38.460 0.057 0.000 1.180 329 Y HN 0.532 nan 8.280 nan 0.000 0.458 330 L N 4.591 125.722 121.223 -0.153 0.000 2.307 330 L HA 0.671 5.011 4.340 -0.000 0.000 0.284 330 L C -1.840 174.889 176.870 -0.234 0.000 1.023 330 L CA -0.615 54.177 54.840 -0.080 0.000 0.810 330 L CB 0.257 42.270 42.059 -0.075 0.000 1.231 330 L HN 0.397 nan 8.230 nan 0.000 0.423 331 F N 5.695 125.697 119.950 0.086 0.000 2.460 331 F HA 0.476 5.003 4.527 -0.000 0.000 0.341 331 F C -0.354 175.503 175.800 0.096 0.000 1.130 331 F CA -0.596 57.453 58.000 0.082 0.000 0.962 331 F CB 1.308 40.352 39.000 0.072 0.000 1.171 331 F HN 0.241 nan 8.300 nan 0.000 0.436 332 L N 3.395 124.744 121.223 0.211 0.000 2.331 332 L HA 0.281 4.621 4.340 -0.000 0.000 0.278 332 L C 0.417 177.399 176.870 0.186 0.000 1.106 332 L CA -0.429 54.512 54.840 0.168 0.000 0.824 332 L CB 1.044 43.162 42.059 0.098 0.000 1.142 332 L HN 0.622 nan 8.230 nan 0.000 0.443 333 Q N 5.996 125.915 119.800 0.199 0.000 2.286 333 Q HA 0.188 4.528 4.340 -0.000 0.000 0.267 333 Q C -2.163 173.916 176.000 0.133 0.000 1.028 333 Q CA -1.550 54.374 55.803 0.201 0.000 0.901 333 Q CB 0.978 29.842 28.738 0.209 0.000 1.183 333 Q HN 0.297 nan 8.270 nan 0.000 0.392 334 P HA 0.053 nan 4.420 nan 0.000 0.274 334 P C -0.994 176.364 177.300 0.096 0.000 1.237 334 P CA -0.250 62.898 63.100 0.081 0.000 0.793 334 P CB 0.656 32.395 31.700 0.065 0.000 0.977 335 R N 0.938 121.473 120.500 0.059 0.000 2.489 335 R HA 0.402 4.742 4.340 -0.000 0.000 0.287 335 R C 0.625 177.029 176.300 0.173 0.000 1.053 335 R CA 1.114 57.262 56.100 0.079 0.000 1.036 335 R CB -0.759 29.567 30.300 0.042 0.000 0.966 335 R HN 0.871 nan 8.270 nan 0.000 0.432 336 G N 4.555 113.463 108.800 0.180 0.000 2.698 336 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.225 336 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.225 336 G C -1.904 173.127 174.900 0.218 0.000 1.345 336 G CA -0.448 44.788 45.100 0.228 0.000 0.871 336 G HN 0.546 nan 8.290 nan 0.000 0.540 337 P HA 0.054 nan 4.420 nan 0.000 0.231 337 P C 0.644 177.945 177.300 0.001 0.000 1.158 337 P CA 0.742 63.824 63.100 -0.030 0.000 0.763 337 P CB -0.196 31.413 31.700 -0.151 0.000 0.805 338 H N 0.122 119.256 119.070 0.106 0.000 2.690 338 H HA 0.312 4.868 4.556 -0.000 0.000 0.365 338 H C 0.719 176.121 175.328 0.123 0.000 1.142 338 H CA -0.647 55.461 56.048 0.100 0.000 1.417 338 H CB 0.649 30.450 29.762 0.065 0.000 1.446 338 H HN 0.030 nan 8.280 nan 0.000 0.599 339 A N 2.791 125.726 122.820 0.192 0.000 2.425 339 A HA 0.183 4.503 4.320 -0.000 0.000 0.249 339 A C 0.042 177.525 177.584 -0.168 0.000 1.084 339 A CA -0.663 51.343 52.037 -0.052 0.000 0.781 339 A CB 0.038 19.045 19.000 0.012 0.000 1.019 339 A HN 0.426 nan 8.150 nan 0.000 0.490 340 L N 2.414 123.363 121.223 -0.457 0.000 2.525 340 L HA 0.274 4.614 4.340 -0.000 0.000 0.278 340 L C 1.304 178.141 176.870 -0.055 0.000 1.218 340 L CA 1.489 56.228 54.840 -0.169 0.000 0.878 340 L CB -0.214 41.714 42.059 -0.219 0.000 1.127 340 L HN 0.895 nan 8.230 nan 0.000 0.492 341 G N 1.603 110.453 108.800 0.083 0.000 3.075 341 G HA2 0.649 4.609 3.960 -0.000 0.000 0.156 341 G HA3 0.649 4.609 3.960 -0.000 0.000 0.156 341 G C -0.353 174.672 174.900 0.208 0.000 1.403 341 G CA 0.006 45.167 45.100 0.102 0.000 1.033 341 G HN 0.881 nan 8.290 nan 0.000 0.589 342 A N 0.049 122.952 122.820 0.140 0.000 2.346 342 A HA 0.611 4.931 4.320 -0.000 0.000 0.252 342 A C -2.183 175.420 177.584 0.033 0.000 1.089 342 A CA -0.718 51.394 52.037 0.124 0.000 0.797 342 A CB -0.393 18.639 19.000 0.053 0.000 1.047 342 A HN 0.369 nan 8.150 nan 0.000 0.494 343 P HA 0.119 nan 4.420 nan 0.000 0.265 343 P C 0.441 177.607 177.300 -0.224 0.000 1.193 343 P CA 0.247 63.045 63.100 -0.504 0.000 0.765 343 P CB 0.714 32.176 31.700 -0.397 0.000 0.823 344 S N 1.562 117.141 115.700 -0.201 0.000 2.428 344 S HA 0.036 4.506 4.470 -0.000 0.000 0.230 344 S C 0.545 175.077 174.600 -0.112 0.000 1.014 344 S CA 0.671 58.810 58.200 -0.101 0.000 0.957 344 S CB -0.342 62.827 63.200 -0.053 0.000 0.784 344 S HN 0.416 nan 8.310 nan 0.000 0.499 345 L N 0.403 121.529 121.223 -0.162 0.000 2.592 345 L HA 0.445 4.785 4.340 -0.000 0.000 0.258 345 L C -2.135 174.613 176.870 -0.203 0.000 0.926 345 L CA -0.327 54.422 54.840 -0.151 0.000 0.885 345 L CB 1.213 43.195 42.059 -0.128 0.000 1.380 345 L HN -0.023 nan 8.230 nan 0.000 0.415 346 L N 5.685 126.783 121.223 -0.208 0.000 2.305 346 L HA 0.575 4.915 4.340 -0.000 0.000 0.284 346 L C -0.852 175.864 176.870 -0.258 0.000 1.013 346 L CA -0.602 54.060 54.840 -0.297 0.000 0.819 346 L CB 1.496 43.374 42.059 -0.301 0.000 1.227 346 L HN 0.509 nan 8.230 nan 0.000 0.417 347 L N 3.149 124.213 121.223 -0.265 0.000 2.289 347 L HA 0.609 4.949 4.340 -0.000 0.000 0.285 347 L C -0.046 176.703 176.870 -0.201 0.000 1.049 347 L CA -0.227 54.490 54.840 -0.205 0.000 0.804 347 L CB 1.704 43.639 42.059 -0.207 0.000 1.195 347 L HN 0.533 nan 8.230 nan 0.000 0.428 348 T N 1.097 115.444 114.554 -0.345 0.000 2.876 348 T HA 0.510 4.860 4.350 -0.000 0.000 0.289 348 T C 0.343 174.648 174.700 -0.658 0.000 1.014 348 T CA -0.565 61.319 62.100 -0.360 0.000 0.986 348 T CB 1.916 70.681 68.868 -0.173 0.000 1.021 348 T HN 0.740 nan 8.240 nan 0.000 0.458 349 G N 0.603 109.048 108.800 -0.593 0.000 2.651 349 G HA2 0.433 4.393 3.960 -0.000 0.000 0.260 349 G HA3 0.433 4.393 3.960 -0.000 0.000 0.260 349 G C 0.873 175.641 174.900 -0.219 0.000 1.216 349 G CA 0.108 44.883 45.100 -0.541 0.000 0.913 349 G HN 0.808 nan 8.290 nan 0.000 0.535 350 T N -3.384 111.100 114.554 -0.117 0.000 3.010 350 T HA 0.166 4.516 4.350 -0.000 0.000 0.252 350 T C 0.856 175.544 174.700 -0.019 0.000 0.963 350 T CA -0.003 62.061 62.100 -0.060 0.000 0.952 350 T CB 0.044 68.881 68.868 -0.052 0.000 1.182 350 T HN 0.446 nan 8.240 nan 0.000 0.495 351 Q N 2.051 121.864 119.800 0.021 0.000 2.288 351 Q HA 0.485 4.825 4.340 -0.000 0.000 0.258 351 Q C -0.476 175.537 176.000 0.021 0.000 0.957 351 Q CA -0.760 55.065 55.803 0.037 0.000 0.919 351 Q CB 0.663 29.456 28.738 0.092 0.000 1.185 351 Q HN 0.410 nan 8.270 nan 0.000 0.408 352 L N 6.243 127.425 121.223 -0.067 0.000 2.601 352 L HA -0.044 4.296 4.340 -0.000 0.000 0.277 352 L C -0.718 176.067 176.870 -0.141 0.000 1.219 352 L CA 1.182 55.873 54.840 -0.248 0.000 0.915 352 L CB -0.535 41.276 42.059 -0.414 0.000 1.160 352 L HN 0.842 nan 8.230 nan 0.000 0.494 353 Y N 1.493 121.843 120.300 0.083 0.000 4.841 353 Y HA -0.227 4.323 4.550 -0.000 0.000 0.242 353 Y C 1.694 177.690 175.900 0.160 0.000 1.002 353 Y CA 0.881 59.032 58.100 0.085 0.000 2.011 353 Y CB -2.266 36.215 38.460 0.034 0.000 1.554 353 Y HN 0.668 nan 8.280 nan 0.000 0.618 354 G N -0.051 108.928 108.800 0.299 0.000 2.484 354 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.218 354 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.218 354 G C 0.942 176.060 174.900 0.363 0.000 1.130 354 G CA 0.478 45.776 45.100 0.331 0.000 0.784 354 G HN 0.459 nan 8.290 nan 0.000 0.543 355 R N -1.582 119.113 120.500 0.324 0.000 3.423 355 R HA -0.190 4.150 4.340 -0.000 0.000 0.271 355 R C -0.156 176.291 176.300 0.245 0.000 1.093 355 R CA 0.229 56.493 56.100 0.273 0.000 0.730 355 R CB -2.485 27.988 30.300 0.289 0.000 1.190 355 R HN 0.391 nan 8.270 nan 0.000 0.437 356 F N 1.071 121.100 119.950 0.131 0.000 2.612 356 F HA 0.190 4.717 4.527 -0.000 0.000 0.389 356 F C 1.549 177.396 175.800 0.078 0.000 1.055 356 F CA 1.964 60.026 58.000 0.103 0.000 1.232 356 F CB 0.577 39.638 39.000 0.102 0.000 1.044 356 F HN 0.396 nan 8.300 nan 0.000 0.560 357 G N 3.042 111.570 108.800 -0.453 0.000 2.159 357 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.227 357 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.227 357 G C 1.050 175.886 174.900 -0.106 0.000 0.986 357 G CA 0.326 45.254 45.100 -0.286 0.000 0.651 357 G HN 0.751 nan 8.290 nan 0.000 0.523 358 S N -0.338 115.302 115.700 -0.100 0.000 2.383 358 S HA 0.418 4.888 4.470 -0.000 0.000 0.227 358 S C 1.233 175.830 174.600 -0.005 0.000 1.026 358 S CA 1.764 59.912 58.200 -0.086 0.000 0.981 358 S CB 0.063 63.228 63.200 -0.057 0.000 0.818 358 S HN 1.874 nan 8.310 nan 0.000 0.472 359 A N 0.354 123.114 122.820 -0.100 0.000 2.515 359 A HA 0.779 5.099 4.320 -0.000 0.000 0.298 359 A C -1.289 176.219 177.584 -0.126 0.000 1.059 359 A CA -0.629 51.335 52.037 -0.122 0.000 0.698 359 A CB 1.150 20.040 19.000 -0.183 0.000 1.289 359 A HN 0.241 nan 8.150 nan 0.000 0.404 360 I N 1.218 121.730 120.570 -0.096 0.000 2.512 360 I HA 0.579 4.749 4.170 -0.000 0.000 0.287 360 I C 0.019 176.107 176.117 -0.048 0.000 1.069 360 I CA -0.481 60.771 61.300 -0.080 0.000 1.056 360 I CB 2.125 40.082 38.000 -0.072 0.000 1.229 360 I HN 0.766 nan 8.210 nan 0.000 0.429 361 A N 7.602 130.405 122.820 -0.028 0.000 2.319 361 A HA 0.834 5.154 4.320 -0.000 0.000 0.310 361 A C -2.751 174.846 177.584 0.021 0.000 1.152 361 A CA -1.711 50.325 52.037 -0.002 0.000 0.783 361 A CB 0.838 19.840 19.000 0.004 0.000 1.184 361 A HN 0.333 nan 8.150 nan 0.000 0.474 362 P HA 0.155 nan 4.420 nan 0.000 0.265 362 P C 0.242 177.568 177.300 0.043 0.000 1.193 362 P CA 0.169 63.288 63.100 0.032 0.000 0.765 362 P CB 0.523 32.234 31.700 0.018 0.000 0.823 363 L N 1.688 122.939 121.223 0.047 0.000 2.693 363 L HA 0.276 4.616 4.340 -0.000 0.000 0.235 363 L C 1.441 178.328 176.870 0.029 0.000 1.127 363 L CA 0.275 55.143 54.840 0.046 0.000 0.914 363 L CB -0.628 41.463 42.059 0.054 0.000 1.193 363 L HN 0.678 nan 8.230 nan 0.000 0.502 364 G N 1.007 109.822 108.800 0.026 0.000 2.569 364 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.259 364 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.259 364 G C -0.417 174.501 174.900 0.030 0.000 1.263 364 G CA -0.021 45.087 45.100 0.014 0.000 0.928 364 G HN 0.255 nan 8.290 nan 0.000 0.572 365 D N 0.544 120.952 120.400 0.014 0.000 2.479 365 D HA 0.433 5.073 4.640 -0.000 0.000 0.218 365 D C 1.547 177.875 176.300 0.047 0.000 1.131 365 D CA -0.502 53.517 54.000 0.031 0.000 0.916 365 D CB 0.868 41.668 40.800 0.000 0.000 1.022 365 D HN 0.369 nan 8.370 nan 0.000 0.515 366 L N 3.518 124.788 121.223 0.079 0.000 2.012 366 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 366 L C 1.443 178.431 176.870 0.196 0.000 1.073 366 L CA 1.900 56.811 54.840 0.117 0.000 0.748 366 L CB -0.061 42.051 42.059 0.088 0.000 0.891 366 L HN 0.421 nan 8.230 nan 0.000 0.431 367 D N -1.987 118.508 120.400 0.157 0.000 2.363 367 D HA -0.002 4.638 4.640 -0.000 0.000 0.214 367 D C 0.453 176.854 176.300 0.168 0.000 1.093 367 D CA -0.323 53.792 54.000 0.192 0.000 0.837 367 D CB -0.252 40.621 40.800 0.122 0.000 0.948 367 D HN 0.214 nan 8.370 nan 0.000 0.507 368 R N 0.781 121.333 120.500 0.088 0.000 3.205 368 R HA -0.150 4.190 4.340 -0.000 0.000 0.249 368 R C -0.201 176.111 176.300 0.020 0.000 0.937 368 R CA 1.042 57.142 56.100 0.000 0.000 0.641 368 R CB -1.515 28.727 30.300 -0.096 0.000 1.114 368 R HN 0.428 nan 8.270 nan 0.000 0.451 369 D N -1.709 118.716 120.400 0.043 0.000 2.433 369 D HA 0.166 4.806 4.640 -0.000 0.000 0.211 369 D C 1.197 177.485 176.300 -0.020 0.000 1.114 369 D CA 0.649 54.681 54.000 0.055 0.000 0.837 369 D CB 0.568 41.447 40.800 0.132 0.000 0.984 369 D HN 0.394 nan 8.370 nan 0.000 0.505 370 G N -0.506 108.228 108.800 -0.109 0.000 2.192 370 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.193 370 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.193 370 G C -0.462 174.101 174.900 -0.563 0.000 0.999 370 G CA -0.279 44.613 45.100 -0.346 0.000 0.659 370 G HN 0.319 nan 8.290 nan 0.000 0.503 371 Y N 0.928 121.239 120.300 0.017 0.000 2.425 371 Y HA 0.605 5.155 4.550 -0.000 0.000 0.344 371 Y C 0.288 176.206 175.900 0.029 0.000 0.969 371 Y CA -1.261 56.854 58.100 0.025 0.000 1.052 371 Y CB 1.360 39.838 38.460 0.031 0.000 1.215 371 Y HN -0.004 nan 8.280 nan 0.000 0.451 372 N N 2.577 121.379 118.700 0.171 0.000 2.467 372 N HA 0.187 4.927 4.740 -0.000 0.000 0.262 372 N C -0.971 174.616 175.510 0.128 0.000 1.234 372 N CA 0.015 53.134 53.050 0.115 0.000 0.952 372 N CB 0.711 39.249 38.487 0.085 0.000 1.158 372 N HN 0.646 nan 8.380 nan 0.000 0.463 373 D N 0.067 120.528 120.400 0.102 0.000 2.493 373 D HA 0.566 5.206 4.640 -0.000 0.000 0.239 373 D C 0.134 176.493 176.300 0.097 0.000 1.049 373 D CA -0.334 53.731 54.000 0.108 0.000 1.008 373 D CB 2.005 42.865 40.800 0.100 0.000 1.398 373 D HN 0.462 nan 8.370 nan 0.000 0.513 374 I N -3.204 117.440 120.570 0.124 0.000 3.074 374 I HA 0.840 5.010 4.170 -0.000 0.000 0.310 374 I C -1.371 174.829 176.117 0.139 0.000 1.153 374 I CA -1.158 60.209 61.300 0.112 0.000 0.993 374 I CB 2.343 40.401 38.000 0.097 0.000 1.237 374 I HN 0.348 nan 8.210 nan 0.000 0.443 375 A N 3.352 126.225 122.820 0.089 0.000 2.355 375 A HA 0.834 5.154 4.320 -0.000 0.000 0.317 375 A C -1.019 176.588 177.584 0.039 0.000 1.094 375 A CA -0.647 51.432 52.037 0.071 0.000 0.764 375 A CB 1.687 20.688 19.000 0.002 0.000 1.230 375 A HN 0.566 nan 8.150 nan 0.000 0.448 376 V N 1.555 121.506 119.914 0.061 0.000 2.495 376 V HA 0.693 4.813 4.120 -0.000 0.000 0.298 376 V C 0.530 176.542 176.094 -0.136 0.000 1.031 376 V CA -0.437 61.797 62.300 -0.109 0.000 0.871 376 V CB 1.499 33.162 31.823 -0.267 0.000 0.988 376 V HN 1.222 nan 8.190 nan 0.000 0.432 377 A N 3.494 126.205 122.820 -0.181 0.000 2.310 377 A HA 0.852 5.172 4.320 -0.000 0.000 0.299 377 A C 0.262 177.793 177.584 -0.088 0.000 1.147 377 A CA -0.137 51.825 52.037 -0.124 0.000 0.818 377 A CB 1.012 19.928 19.000 -0.140 0.000 1.096 377 A HN 1.447 nan 8.150 nan 0.000 0.495 378 A N 3.968 126.823 122.820 0.059 0.000 2.664 378 A HA 0.656 4.976 4.320 -0.000 0.000 0.338 378 A C -2.192 175.469 177.584 0.129 0.000 1.280 378 A CA -1.363 50.773 52.037 0.165 0.000 0.809 378 A CB 0.506 19.699 19.000 0.322 0.000 1.114 378 A HN 0.472 nan 8.150 nan 0.000 0.479 379 P HA -0.093 nan 4.420 nan 0.000 0.225 379 P C -0.072 176.946 177.300 -0.469 0.000 1.148 379 P CA 1.478 64.471 63.100 -0.178 0.000 0.779 379 P CB -0.060 31.503 31.700 -0.228 0.000 0.780 380 Y N -1.835 118.580 120.300 0.192 0.000 2.706 380 Y HA 0.453 5.003 4.550 -0.000 0.000 0.255 380 Y C 1.579 177.584 175.900 0.175 0.000 1.163 380 Y CA -0.669 57.535 58.100 0.174 0.000 1.174 380 Y CB 0.011 38.568 38.460 0.162 0.000 1.200 380 Y HN -0.156 nan 8.280 nan 0.000 0.544 381 G N -0.273 108.677 108.800 0.250 0.000 2.531 381 G HA2 0.548 4.508 3.960 -0.000 0.000 0.281 381 G HA3 0.548 4.508 3.960 -0.000 0.000 0.281 381 G C 0.242 175.247 174.900 0.174 0.000 1.382 381 G CA -0.096 45.136 45.100 0.221 0.000 1.045 381 G HN 0.538 nan 8.290 nan 0.000 0.533 382 G N -1.631 107.255 108.800 0.143 0.000 2.733 382 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.686 382 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.686 382 G C -1.506 173.444 174.900 0.084 0.000 1.373 382 G CA -0.025 45.137 45.100 0.103 0.000 0.838 382 G HN 0.530 nan 8.290 nan 0.000 0.588 383 P HA -0.102 nan 4.420 nan 0.000 0.217 383 P C 1.905 179.236 177.300 0.052 0.000 1.148 383 P CA 2.352 65.479 63.100 0.045 0.000 0.828 383 P CB -0.002 31.716 31.700 0.030 0.000 0.783 384 S N -2.660 113.074 115.700 0.057 0.000 2.575 384 S HA 0.318 4.788 4.470 -0.000 0.000 0.215 384 S C 1.658 176.312 174.600 0.089 0.000 0.966 384 S CA 0.381 58.617 58.200 0.059 0.000 0.911 384 S CB -1.015 62.211 63.200 0.043 0.000 0.780 384 S HN 0.279 nan 8.310 nan 0.000 0.514 385 G N 2.027 110.897 108.800 0.116 0.000 2.155 385 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.257 385 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.257 385 G C 0.844 175.855 174.900 0.186 0.000 0.983 385 G CA 0.486 45.688 45.100 0.171 0.000 0.676 385 G HN 0.564 nan 8.290 nan 0.000 0.528 386 R N 0.240 120.817 120.500 0.130 0.000 2.297 386 R HA 0.426 4.766 4.340 -0.000 0.000 0.197 386 R C 1.319 177.688 176.300 0.116 0.000 0.943 386 R CA 0.721 56.887 56.100 0.110 0.000 1.038 386 R CB 0.255 30.588 30.300 0.055 0.000 0.957 386 R HN 1.444 nan 8.270 nan 0.000 0.484 387 G N 0.974 109.864 108.800 0.150 0.000 2.742 387 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.686 387 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.686 387 G C -1.383 173.722 174.900 0.341 0.000 1.220 387 G CA -0.882 44.365 45.100 0.245 0.000 0.783 387 G HN 0.126 nan 8.290 nan 0.000 0.646 388 Q N -0.650 119.378 119.800 0.380 0.000 2.391 388 Q HA 0.666 5.006 4.340 -0.000 0.000 0.279 388 Q C -1.345 174.820 176.000 0.274 0.000 1.028 388 Q CA -0.927 55.080 55.803 0.340 0.000 0.836 388 Q CB 2.838 31.705 28.738 0.214 0.000 1.414 388 Q HN 0.923 nan 8.270 nan 0.000 0.397 389 V N 3.850 123.903 119.914 0.232 0.000 2.487 389 V HA 0.506 4.626 4.120 -0.000 0.000 0.298 389 V C -1.066 175.045 176.094 0.028 0.000 1.028 389 V CA -0.671 61.658 62.300 0.049 0.000 0.860 389 V CB 1.561 33.324 31.823 -0.099 0.000 0.991 389 V HN 0.616 nan 8.190 nan 0.000 0.427 390 L N 5.518 126.765 121.223 0.041 0.000 2.322 390 L HA 0.616 4.956 4.340 -0.000 0.000 0.281 390 L C -0.187 176.586 176.870 -0.162 0.000 1.014 390 L CA -0.362 54.436 54.840 -0.070 0.000 0.815 390 L CB 1.843 43.908 42.059 0.011 0.000 1.247 390 L HN 0.348 nan 8.230 nan 0.000 0.421 391 V N 3.553 123.294 119.914 -0.288 0.000 2.407 391 V HA 0.431 4.551 4.120 -0.000 0.000 0.278 391 V C -0.517 175.360 176.094 -0.361 0.000 1.037 391 V CA -0.291 61.895 62.300 -0.190 0.000 0.900 391 V CB 0.907 32.661 31.823 -0.114 0.000 0.983 391 V HN 0.396 nan 8.190 nan 0.000 0.459 392 F N 4.691 124.657 119.950 0.027 0.000 2.467 392 F HA 0.571 5.098 4.527 -0.000 0.000 0.336 392 F C 0.095 175.910 175.800 0.025 0.000 1.123 392 F CA -0.652 57.366 58.000 0.030 0.000 0.964 392 F CB 1.469 40.492 39.000 0.039 0.000 1.136 392 F HN 0.188 nan 8.300 nan 0.000 0.447 393 L N 3.018 124.341 121.223 0.166 0.000 2.326 393 L HA 0.508 4.848 4.340 -0.000 0.000 0.278 393 L C 0.915 177.844 176.870 0.098 0.000 1.092 393 L CA -0.713 54.195 54.840 0.112 0.000 0.810 393 L CB 0.891 42.993 42.059 0.071 0.000 1.153 393 L HN 0.778 nan 8.230 nan 0.000 0.439 394 G N 2.205 111.066 108.800 0.102 0.000 2.594 394 G HA2 0.393 4.353 3.960 -0.000 0.000 0.243 394 G HA3 0.393 4.353 3.960 -0.000 0.000 0.243 394 G C -0.533 174.304 174.900 -0.105 0.000 1.229 394 G CA -0.138 45.003 45.100 0.067 0.000 0.843 394 G HN 0.777 nan 8.290 nan 0.000 0.578 395 Q N -1.277 118.306 119.800 -0.362 0.000 2.737 395 Q HA 0.476 4.816 4.340 -0.000 0.000 0.307 395 Q C 1.010 176.460 176.000 -0.916 0.000 0.905 395 Q CA -0.162 55.122 55.803 -0.866 0.000 0.753 395 Q CB 0.587 29.088 28.738 -0.395 0.000 1.463 395 Q HN 0.509 nan 8.270 nan 0.000 0.455 396 S N -0.094 115.103 115.700 -0.838 0.000 2.372 396 S HA -0.233 4.237 4.470 -0.000 0.000 0.227 396 S C 0.893 175.419 174.600 -0.124 0.000 1.044 396 S CA 2.287 60.312 58.200 -0.290 0.000 1.050 396 S CB -0.289 62.844 63.200 -0.111 0.000 0.901 396 S HN 0.605 nan 8.310 nan 0.000 0.447 397 E N 0.014 120.136 120.200 -0.130 0.000 2.465 397 E HA 0.374 4.724 4.350 -0.000 0.000 0.191 397 E C 1.019 177.588 176.600 -0.051 0.000 1.053 397 E CA 0.171 56.533 56.400 -0.063 0.000 0.869 397 E CB 0.541 30.209 29.700 -0.054 0.000 0.977 397 E HN 0.643 nan 8.360 nan 0.000 0.483 398 G N 0.599 109.359 108.800 -0.066 0.000 1.781 398 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.082 398 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.082 398 G C -1.077 173.801 174.900 -0.036 0.000 0.919 398 G CA -0.862 44.219 45.100 -0.031 0.000 1.202 398 G HN 0.054 nan 8.290 nan 0.000 0.393 399 L N 1.359 122.565 121.223 -0.028 0.000 2.370 399 L HA 0.623 4.963 4.340 -0.000 0.000 0.266 399 L C 0.494 177.374 176.870 0.016 0.000 1.002 399 L CA -1.181 53.663 54.840 0.006 0.000 0.818 399 L CB 2.061 44.129 42.059 0.014 0.000 1.325 399 L HN 0.401 nan 8.230 nan 0.000 0.418 400 R N 0.620 121.152 120.500 0.053 0.000 2.698 400 R HA 0.004 4.344 4.340 -0.000 0.000 0.266 400 R C 0.896 177.293 176.300 0.162 0.000 1.026 400 R CA 0.107 56.252 56.100 0.075 0.000 1.102 400 R CB 0.663 31.006 30.300 0.071 0.000 0.978 400 R HN 0.712 nan 8.270 nan 0.000 0.436 401 S N 1.949 117.723 115.700 0.124 0.000 2.492 401 S HA 0.057 4.527 4.470 -0.000 0.000 0.218 401 S C 0.407 175.152 174.600 0.241 0.000 1.016 401 S CA 0.070 58.347 58.200 0.128 0.000 0.916 401 S CB 0.445 63.670 63.200 0.042 0.000 0.791 401 S HN 0.458 nan 8.310 nan 0.000 0.513 402 R N 2.072 122.689 120.500 0.194 0.000 2.589 402 R HA 0.500 4.840 4.340 -0.000 0.000 0.293 402 R C -2.774 173.535 176.300 0.015 0.000 0.963 402 R CA -2.390 53.793 56.100 0.138 0.000 0.905 402 R CB 1.129 31.457 30.300 0.047 0.000 1.144 402 R HN 0.265 nan 8.270 nan 0.000 0.459 403 P HA -0.024 nan 4.420 nan 0.000 0.271 403 P C 0.161 177.297 177.300 -0.273 0.000 1.216 403 P CA -0.034 62.689 63.100 -0.629 0.000 0.776 403 P CB 1.214 32.470 31.700 -0.740 0.000 0.881 404 S N 1.121 116.686 115.700 -0.225 0.000 2.496 404 S HA -0.013 4.457 4.470 -0.000 0.000 0.224 404 S C 0.681 175.216 174.600 -0.109 0.000 0.996 404 S CA 0.246 58.379 58.200 -0.113 0.000 0.927 404 S CB -0.131 63.031 63.200 -0.063 0.000 0.774 404 S HN 0.665 nan 8.310 nan 0.000 0.524 405 Q N -0.288 119.420 119.800 -0.155 0.000 2.391 405 Q HA 0.616 4.956 4.340 -0.000 0.000 0.279 405 Q C -2.348 173.571 176.000 -0.135 0.000 1.028 405 Q CA -0.714 55.020 55.803 -0.115 0.000 0.836 405 Q CB 2.398 31.084 28.738 -0.088 0.000 1.414 405 Q HN 0.168 nan 8.270 nan 0.000 0.397 406 V N 3.718 123.581 119.914 -0.085 0.000 2.588 406 V HA 0.488 4.608 4.120 -0.000 0.000 0.304 406 V C -0.833 175.245 176.094 -0.027 0.000 1.042 406 V CA -0.659 61.608 62.300 -0.055 0.000 0.877 406 V CB 1.781 33.586 31.823 -0.031 0.000 0.996 406 V HN 0.683 nan 8.190 nan 0.000 0.425 407 L N 4.097 125.317 121.223 -0.005 0.000 2.294 407 L HA 0.553 4.893 4.340 -0.000 0.000 0.283 407 L C -0.468 176.487 176.870 0.142 0.000 1.015 407 L CA -0.474 54.379 54.840 0.022 0.000 0.831 407 L CB 1.340 43.320 42.059 -0.132 0.000 1.217 407 L HN 0.530 nan 8.230 nan 0.000 0.420 408 D N 1.656 122.080 120.400 0.040 0.000 2.255 408 D HA 0.057 4.697 4.640 -0.000 0.000 0.249 408 D C 0.149 176.244 176.300 -0.342 0.000 1.078 408 D CA 0.034 54.005 54.000 -0.047 0.000 0.896 408 D CB 2.063 42.840 40.800 -0.039 0.000 1.194 408 D HN 0.354 nan 8.370 nan 0.000 0.429 409 S N 2.342 117.684 115.700 -0.597 0.000 2.544 409 S HA 0.039 4.509 4.470 -0.000 0.000 0.290 409 S C -1.413 172.831 174.600 -0.592 0.000 1.276 409 S CA -0.970 56.546 58.200 -1.140 0.000 1.075 409 S CB 0.565 63.424 63.200 -0.568 0.000 0.849 409 S HN 0.290 nan 8.310 nan 0.000 0.494 410 P HA 0.169 nan 4.420 nan 0.000 0.249 410 P C -0.364 176.597 177.300 -0.565 0.000 1.229 410 P CA 0.158 62.950 63.100 -0.513 0.000 0.788 410 P CB -0.028 31.400 31.700 -0.453 0.000 1.072 411 F N 0.917 120.792 119.950 -0.125 0.000 2.518 411 F HA 0.545 5.072 4.527 -0.000 0.000 0.338 411 F C -1.779 173.983 175.800 -0.064 0.000 1.065 411 F CA -2.778 55.179 58.000 -0.071 0.000 1.012 411 F CB -0.840 38.156 39.000 -0.007 0.000 1.297 411 F HN -0.310 nan 8.300 nan 0.000 0.489 412 P HA 0.189 nan 4.420 nan 0.000 0.276 412 P C -0.702 176.651 177.300 0.088 0.000 1.261 412 P CA -0.457 62.693 63.100 0.085 0.000 0.800 412 P CB 0.276 32.012 31.700 0.060 0.000 1.066 413 T N 0.647 115.242 114.554 0.069 0.000 2.939 413 T HA 0.274 4.624 4.350 -0.000 0.000 0.312 413 T C 1.328 176.079 174.700 0.085 0.000 1.064 413 T CA 1.762 63.913 62.100 0.086 0.000 1.136 413 T CB -0.654 68.260 68.868 0.077 0.000 1.035 413 T HN 0.849 nan 8.240 nan 0.000 0.538 414 G N 1.709 110.582 108.800 0.123 0.000 2.176 414 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.253 414 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.253 414 G C 1.137 176.041 174.900 0.006 0.000 0.979 414 G CA 0.850 46.021 45.100 0.117 0.000 0.641 414 G HN 1.063 nan 8.290 nan 0.000 0.530 415 S N -0.325 115.361 115.700 -0.023 0.000 2.489 415 S HA 0.454 4.924 4.470 -0.000 0.000 0.228 415 S C 2.005 176.432 174.600 -0.289 0.000 0.995 415 S CA 1.606 59.727 58.200 -0.132 0.000 0.934 415 S CB -0.076 63.114 63.200 -0.016 0.000 0.771 415 S HN 2.363 nan 8.310 nan 0.000 0.522 416 A N 0.097 122.744 122.820 -0.289 0.000 2.860 416 A HA -0.208 4.112 4.320 -0.000 0.000 0.267 416 A C 0.201 177.704 177.584 -0.135 0.000 1.421 416 A CA 0.634 52.407 52.037 -0.441 0.000 0.831 416 A CB -3.034 15.577 19.000 -0.647 0.000 1.041 416 A HN 1.132 nan 8.150 nan 0.000 0.623 417 F N 0.329 120.209 119.950 -0.116 0.000 2.548 417 F HA 0.320 4.847 4.527 -0.000 0.000 0.403 417 F C 1.461 177.294 175.800 0.056 0.000 1.004 417 F CA 1.780 59.822 58.000 0.071 0.000 1.177 417 F CB -0.104 39.025 39.000 0.215 0.000 0.974 417 F HN 1.599 nan 8.300 nan 0.000 0.541 418 G N 5.184 113.751 108.800 -0.388 0.000 2.232 418 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.226 418 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.226 418 G C 0.864 175.701 174.900 -0.105 0.000 0.996 418 G CA 0.200 45.090 45.100 -0.350 0.000 0.626 418 G HN 0.801 nan 8.290 nan 0.000 0.509 419 F N 2.975 122.844 119.950 -0.134 0.000 2.147 419 F HA 0.085 4.612 4.527 -0.000 0.000 0.301 419 F C 1.667 177.403 175.800 -0.106 0.000 1.084 419 F CA 2.338 60.301 58.000 -0.062 0.000 1.268 419 F CB 0.035 39.068 39.000 0.056 0.000 1.009 419 F HN 0.550 nan 8.300 nan 0.000 0.486 420 S N -0.040 115.654 115.700 -0.009 0.000 2.566 420 S HA 0.735 5.205 4.470 -0.000 0.000 0.298 420 S C -1.031 173.504 174.600 -0.109 0.000 1.083 420 S CA -0.840 57.285 58.200 -0.124 0.000 0.978 420 S CB 2.510 65.675 63.200 -0.058 0.000 1.073 420 S HN 0.157 nan 8.310 nan 0.000 0.491 421 L N 0.947 122.102 121.223 -0.113 0.000 2.466 421 L HA 0.761 5.101 4.340 -0.000 0.000 0.258 421 L C -0.960 175.880 176.870 -0.051 0.000 0.973 421 L CA -0.732 54.057 54.840 -0.085 0.000 0.826 421 L CB 2.627 44.630 42.059 -0.094 0.000 1.372 421 L HN 0.844 nan 8.230 nan 0.000 0.409 422 R N 0.760 121.258 120.500 -0.005 0.000 2.536 422 R HA 0.724 5.064 4.340 -0.000 0.000 0.269 422 R C -1.164 175.294 176.300 0.263 0.000 1.113 422 R CA -0.113 56.031 56.100 0.074 0.000 0.948 422 R CB 1.952 32.227 30.300 -0.042 0.000 1.237 422 R HN 0.750 nan 8.270 nan 0.000 0.441 423 G N 0.785 109.755 108.800 0.283 0.000 3.176 423 G HA2 0.621 4.581 3.960 -0.000 0.000 0.272 423 G HA3 0.621 4.581 3.960 -0.000 0.000 0.272 423 G C -0.340 174.631 174.900 0.119 0.000 1.349 423 G CA -0.254 44.999 45.100 0.255 0.000 0.953 423 G HN 1.390 nan 8.290 nan 0.000 0.559 424 A N -2.570 120.238 122.820 -0.019 0.000 3.250 424 A HA -0.044 4.276 4.320 -0.000 0.000 0.256 424 A C 0.166 177.613 177.584 -0.228 0.000 1.231 424 A CA 0.984 52.972 52.037 -0.083 0.000 1.193 424 A CB -2.058 16.929 19.000 -0.022 0.000 1.149 424 A HN 1.716 nan 8.150 nan 0.000 0.930 425 V N 0.693 120.309 119.914 -0.496 0.000 2.656 425 V HA 0.571 4.691 4.120 -0.000 0.000 0.307 425 V C -0.353 175.376 176.094 -0.608 0.000 1.051 425 V CA -0.088 61.798 62.300 -0.690 0.000 0.893 425 V CB 1.936 33.005 31.823 -1.257 0.000 0.999 425 V HN 0.469 nan 8.190 nan 0.000 0.426 426 D N 3.449 123.621 120.400 -0.380 0.000 2.468 426 D HA 0.229 4.869 4.640 -0.000 0.000 0.218 426 D C 0.708 176.831 176.300 -0.295 0.000 1.155 426 D CA -0.025 53.816 54.000 -0.265 0.000 0.924 426 D CB 0.883 41.583 40.800 -0.167 0.000 1.029 426 D HN 0.539 nan 8.370 nan 0.000 0.515 427 I N 2.326 122.674 120.570 -0.370 0.000 2.617 427 I HA -0.105 4.065 4.170 -0.000 0.000 0.256 427 I C 0.775 176.497 176.117 -0.658 0.000 1.167 427 I CA 0.757 61.779 61.300 -0.463 0.000 1.469 427 I CB 0.375 38.087 38.000 -0.481 0.000 1.098 427 I HN 0.308 nan 8.210 nan 0.000 0.436 428 D N -0.910 119.163 120.400 -0.545 0.000 2.368 428 D HA -0.038 4.602 4.640 -0.000 0.000 0.218 428 D C 0.443 176.704 176.300 -0.065 0.000 1.112 428 D CA -0.060 53.762 54.000 -0.297 0.000 0.834 428 D CB -0.459 40.286 40.800 -0.092 0.000 0.953 428 D HN 0.293 nan 8.370 nan 0.000 0.505 429 D N 0.823 121.166 120.400 -0.095 0.000 2.705 429 D HA -0.222 4.418 4.640 -0.000 0.000 0.240 429 D C -0.034 176.271 176.300 0.008 0.000 1.137 429 D CA 1.047 55.024 54.000 -0.037 0.000 0.677 429 D CB -1.295 39.500 40.800 -0.009 0.000 1.049 429 D HN 0.429 nan 8.370 nan 0.000 0.427 430 N N 0.133 118.851 118.700 0.029 0.000 2.214 430 N HA 0.253 4.993 4.740 -0.000 0.000 0.214 430 N C 1.556 177.147 175.510 0.134 0.000 1.132 430 N CA 0.687 53.791 53.050 0.090 0.000 0.856 430 N CB 0.444 39.000 38.487 0.114 0.000 1.020 430 N HN 0.535 nan 8.380 nan 0.000 0.509 431 G N -0.837 107.981 108.800 0.030 0.000 2.199 431 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.254 431 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.254 431 G C -0.698 174.054 174.900 -0.246 0.000 0.982 431 G CA 0.347 45.389 45.100 -0.095 0.000 0.632 431 G HN 0.401 nan 8.290 nan 0.000 0.529 432 Y N 1.241 121.509 120.300 -0.053 0.000 2.393 432 Y HA 0.569 5.118 4.550 -0.000 0.000 0.341 432 Y C -2.059 173.794 175.900 -0.078 0.000 0.988 432 Y CA -2.534 55.537 58.100 -0.050 0.000 1.078 432 Y CB 2.096 40.540 38.460 -0.027 0.000 1.203 432 Y HN -0.045 nan 8.280 nan 0.000 0.453 433 P HA 0.105 nan 4.420 nan 0.000 0.271 433 P C -0.821 176.478 177.300 -0.003 0.000 1.218 433 P CA 0.021 63.093 63.100 -0.046 0.000 0.780 433 P CB 1.260 32.928 31.700 -0.053 0.000 0.901 434 D N 0.936 121.304 120.400 -0.053 0.000 2.621 434 D HA 0.583 5.223 4.640 -0.000 0.000 0.255 434 D C -0.707 175.691 176.300 0.163 0.000 1.122 434 D CA -0.173 53.858 54.000 0.052 0.000 1.096 434 D CB 1.262 42.073 40.800 0.019 0.000 1.282 434 D HN 0.174 nan 8.370 nan 0.000 0.619 435 L N 0.787 122.164 121.223 0.256 0.000 2.470 435 L HA 0.464 4.804 4.340 -0.000 0.000 0.268 435 L C -1.246 175.812 176.870 0.313 0.000 0.964 435 L CA -0.601 54.406 54.840 0.278 0.000 0.839 435 L CB 1.525 43.682 42.059 0.163 0.000 1.276 435 L HN 0.398 nan 8.230 nan 0.000 0.403 436 I N 2.855 123.554 120.570 0.215 0.000 2.493 436 I HA 0.832 5.002 4.170 -0.000 0.000 0.298 436 I C -1.239 174.929 176.117 0.084 0.000 0.998 436 I CA -0.961 60.409 61.300 0.117 0.000 1.137 436 I CB 2.017 39.943 38.000 -0.122 0.000 1.310 436 I HN 0.337 nan 8.210 nan 0.000 0.445 437 V N 4.329 124.331 119.914 0.147 0.000 2.577 437 V HA 0.606 4.726 4.120 -0.000 0.000 0.303 437 V C 0.606 176.765 176.094 0.109 0.000 1.042 437 V CA -0.451 61.882 62.300 0.055 0.000 0.872 437 V CB 1.612 33.438 31.823 0.004 0.000 0.998 437 V HN 0.998 nan 8.190 nan 0.000 0.423 438 G N 2.850 111.672 108.800 0.037 0.000 2.395 438 G HA2 0.586 4.546 3.960 -0.000 0.000 0.283 438 G HA3 0.586 4.546 3.960 -0.000 0.000 0.283 438 G C -0.093 174.875 174.900 0.114 0.000 1.178 438 G CA 0.032 45.187 45.100 0.093 0.000 0.837 438 G HN 1.197 nan 8.290 nan 0.000 0.518 439 A N 2.465 125.336 122.820 0.085 0.000 2.842 439 A HA 0.472 4.792 4.320 -0.000 0.000 0.339 439 A C 0.412 177.920 177.584 -0.127 0.000 1.177 439 A CA -0.700 51.303 52.037 -0.057 0.000 0.797 439 A CB 0.018 18.854 19.000 -0.273 0.000 1.094 439 A HN 1.016 nan 8.150 nan 0.000 0.474 440 Y N -0.156 120.143 120.300 -0.002 0.000 2.352 440 Y HA 0.114 4.664 4.550 -0.000 0.000 0.292 440 Y C 1.607 177.521 175.900 0.024 0.000 1.136 440 Y CA 1.314 59.445 58.100 0.051 0.000 1.227 440 Y CB -0.521 38.019 38.460 0.133 0.000 0.991 440 Y HN 0.360 nan 8.280 nan 0.000 0.545 441 G N 0.248 108.706 108.800 -0.570 0.000 2.534 441 G HA2 0.015 3.975 3.960 -0.000 0.000 0.217 441 G HA3 0.015 3.975 3.960 -0.000 0.000 0.217 441 G C 1.425 176.241 174.900 -0.140 0.000 1.128 441 G CA 0.478 45.400 45.100 -0.298 0.000 0.784 441 G HN 0.635 nan 8.290 nan 0.000 0.542 442 A N 0.311 123.014 122.820 -0.195 0.000 2.430 442 A HA 0.293 4.613 4.320 -0.000 0.000 0.243 442 A C 1.041 178.542 177.584 -0.138 0.000 1.254 442 A CA 0.104 52.029 52.037 -0.187 0.000 0.914 442 A CB -0.121 18.667 19.000 -0.354 0.000 0.998 442 A HN 0.228 nan 8.150 nan 0.000 0.515 443 N N 0.140 118.824 118.700 -0.028 0.000 2.727 443 N HA -0.165 4.575 4.740 -0.000 0.000 0.249 443 N C -0.428 175.140 175.510 0.097 0.000 1.048 443 N CA 1.386 54.488 53.050 0.087 0.000 0.714 443 N CB -1.255 37.235 38.487 0.004 0.000 0.959 443 N HN 0.809 nan 8.380 nan 0.000 0.544 444 Q N -0.972 118.899 119.800 0.119 0.000 2.462 444 Q HA 0.688 5.028 4.340 -0.000 0.000 0.285 444 Q C -1.038 175.143 176.000 0.302 0.000 1.035 444 Q CA -0.786 55.133 55.803 0.193 0.000 0.799 444 Q CB 2.817 31.537 28.738 -0.029 0.000 1.452 444 Q HN 0.026 nan 8.270 nan 0.000 0.404 445 V N 0.670 120.891 119.914 0.513 0.000 2.656 445 V HA 0.807 4.927 4.120 -0.000 0.000 0.307 445 V C -1.028 175.397 176.094 0.552 0.000 1.051 445 V CA -0.626 61.945 62.300 0.450 0.000 0.893 445 V CB 1.751 33.777 31.823 0.337 0.000 0.999 445 V HN 0.840 nan 8.190 nan 0.000 0.426 446 A N 4.160 127.275 122.820 0.493 0.000 2.337 446 A HA 0.897 5.217 4.320 -0.000 0.000 0.329 446 A C -0.912 176.746 177.584 0.122 0.000 1.146 446 A CA -0.555 51.616 52.037 0.222 0.000 0.800 446 A CB 1.595 20.757 19.000 0.269 0.000 1.220 446 A HN 0.701 nan 8.150 nan 0.000 0.472 447 V N 2.433 122.304 119.914 -0.072 0.000 2.448 447 V HA 0.388 4.507 4.120 -0.000 0.000 0.295 447 V C -1.315 174.688 176.094 -0.152 0.000 1.025 447 V CA -0.382 61.961 62.300 0.070 0.000 0.859 447 V CB 0.901 32.896 31.823 0.286 0.000 0.988 447 V HN 0.761 nan 8.190 nan 0.000 0.431 448 Y N 3.324 123.682 120.300 0.096 0.000 2.341 448 Y HA 0.616 5.166 4.550 -0.000 0.000 0.337 448 Y C 0.572 176.509 175.900 0.062 0.000 1.014 448 Y CA -0.687 57.453 58.100 0.066 0.000 1.111 448 Y CB 1.540 40.041 38.460 0.068 0.000 1.194 448 Y HN 0.451 nan 8.280 nan 0.000 0.462 449 R N 1.911 122.512 120.500 0.169 0.000 2.294 449 R HA 0.685 5.025 4.340 -0.000 0.000 0.319 449 R C -0.498 175.847 176.300 0.075 0.000 0.984 449 R CA -0.783 55.375 56.100 0.095 0.000 0.861 449 R CB 1.153 31.503 30.300 0.084 0.000 1.104 449 R HN 0.808 nan 8.270 nan 0.000 0.451 450 A N 3.607 126.458 122.820 0.053 0.000 2.450 450 A HA 0.144 4.464 4.320 -0.000 0.000 0.255 450 A C -0.274 177.245 177.584 -0.108 0.000 1.096 450 A CA -0.297 51.744 52.037 0.007 0.000 0.778 450 A CB 0.483 19.528 19.000 0.076 0.000 1.031 450 A HN 0.522 nan 8.150 nan 0.000 0.494 451 Q N 1.599 121.281 119.800 -0.196 0.000 2.257 451 Q HA 0.463 4.803 4.340 -0.000 0.000 0.262 451 Q C -2.546 173.096 176.000 -0.597 0.000 0.997 451 Q CA -2.100 53.530 55.803 -0.289 0.000 0.873 451 Q CB 0.836 29.489 28.738 -0.141 0.000 1.312 451 Q HN 0.458 nan 8.270 nan 0.000 0.450 452 P HA 0.053 nan 4.420 nan 0.000 0.269 452 P C -0.237 176.881 177.300 -0.304 0.000 1.215 452 P CA -0.120 62.543 63.100 -0.727 0.000 0.780 452 P CB 0.549 32.104 31.700 -0.242 0.000 0.898 453 V N 0.000 119.833 119.914 -0.136 0.000 2.409 453 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 453 V CA 0.000 62.281 62.300 -0.031 0.000 1.235 453 V CB 0.000 31.849 31.823 0.044 0.000 1.184 453 V HN 0.000 nan 8.190 nan 0.000 0.556