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 1pvw_1_B DATA FIRST_RESID 2 DATA SEQUENCE NNVEKAIEAL KKGEIILVYD SDEREGETDM VVASQFITPE HIRIMRKDAG DATA SEQUENCE GLICTALHPD ICNKLGIPFM VDILEFASQK FKVLRELYPN DIPYDEKSSF DATA SEQUENCE SITINHRKTF TGITDNDRAF TIKKLAELVK EGRFNDFGKE FRSPGHVTLL DATA SEQUENCE RAAEGLVKNR QGHTEMTVAL AELANLVPIT TICEMMGDDG NAMSKNETKR DATA SEQUENCE YAEKHNLIYL SGEEIINYY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.490 175.510 -0.033 0.000 1.280 2 N CA 0.000 53.051 53.050 0.001 0.000 0.885 2 N CB 0.000 38.501 38.487 0.024 0.000 1.341 3 N N 1.791 120.474 118.700 -0.028 0.000 2.216 3 N HA 0.050 4.738 4.740 -0.086 0.000 0.183 3 N C 1.602 177.065 175.510 -0.078 0.000 1.017 3 N CA 1.130 54.163 53.050 -0.028 0.000 0.861 3 N CB 0.178 38.667 38.487 0.003 0.000 0.986 3 N HN 0.012 nan 8.380 nan 0.000 0.428 4 V N 0.598 120.416 119.914 -0.160 0.000 2.379 4 V HA -0.093 3.976 4.120 -0.086 0.000 0.245 4 V C 1.811 177.737 176.094 -0.280 0.000 1.044 4 V CA 1.423 63.565 62.300 -0.262 0.000 1.036 4 V CB -0.461 31.062 31.823 -0.500 0.000 0.664 4 V HN 0.318 nan 8.190 nan 0.000 0.453 5 E N -0.121 119.899 120.200 -0.299 0.000 2.268 5 E HA -0.217 4.081 4.350 -0.086 0.000 0.195 5 E C 2.203 178.750 176.600 -0.088 0.000 0.995 5 E CA 0.874 57.163 56.400 -0.185 0.000 0.836 5 E CB -0.069 29.564 29.700 -0.111 0.000 0.763 5 E HN 0.490 nan 8.360 nan 0.000 0.491 6 K N 0.525 120.881 120.400 -0.073 0.000 2.057 6 K HA -0.076 4.193 4.320 -0.086 0.000 0.206 6 K C 2.096 178.679 176.600 -0.029 0.000 1.050 6 K CA 1.018 57.284 56.287 -0.034 0.000 0.935 6 K CB -0.032 32.456 32.500 -0.020 0.000 0.715 6 K HN 0.075 nan 8.250 nan 0.000 0.439 7 A N 1.136 123.930 122.820 -0.044 0.000 1.969 7 A HA -0.104 4.164 4.320 -0.086 0.000 0.218 7 A C 1.997 179.566 177.584 -0.025 0.000 1.169 7 A CA 1.130 53.148 52.037 -0.032 0.000 0.635 7 A CB -0.485 18.486 19.000 -0.048 0.000 0.810 7 A HN 0.295 nan 8.150 nan 0.000 0.445 8 I N -0.278 120.267 120.570 -0.041 0.000 2.179 8 I HA -0.215 3.904 4.170 -0.086 0.000 0.242 8 I C 2.350 178.470 176.117 0.005 0.000 1.088 8 I CA 1.264 62.554 61.300 -0.016 0.000 1.357 8 I CB -0.373 37.609 38.000 -0.030 0.000 1.051 8 I HN 0.304 nan 8.210 nan 0.000 0.409 9 E N 0.973 121.171 120.200 -0.004 0.000 2.153 9 E HA -0.187 4.112 4.350 -0.086 0.000 0.194 9 E C 2.272 178.872 176.600 -0.000 0.000 0.988 9 E CA 1.376 57.776 56.400 0.001 0.000 0.811 9 E CB -0.197 29.501 29.700 -0.004 0.000 0.746 9 E HN 0.524 nan 8.360 nan 0.000 0.466 10 A N 1.171 123.993 122.820 0.003 0.000 1.897 10 A HA -0.074 4.195 4.320 -0.086 0.000 0.215 10 A C 2.368 179.963 177.584 0.019 0.000 1.181 10 A CA 0.708 52.750 52.037 0.008 0.000 0.620 10 A CB -0.589 18.419 19.000 0.013 0.000 0.821 10 A HN 0.142 nan 8.150 nan 0.000 0.443 11 L N -0.381 120.862 121.223 0.034 0.000 2.017 11 L HA -0.224 4.064 4.340 -0.086 0.000 0.208 11 L C 2.472 179.420 176.870 0.131 0.000 1.073 11 L CA 1.815 56.701 54.840 0.076 0.000 0.745 11 L CB -0.524 41.577 42.059 0.070 0.000 0.894 11 L HN 0.363 nan 8.230 nan 0.000 0.432 12 K N 0.317 120.774 120.400 0.096 0.000 2.209 12 K HA -0.155 4.113 4.320 -0.086 0.000 0.204 12 K C 1.667 178.152 176.600 -0.192 0.000 1.048 12 K CA 1.040 57.380 56.287 0.089 0.000 0.940 12 K CB -0.103 32.434 32.500 0.062 0.000 0.729 12 K HN 0.325 nan 8.250 nan 0.000 0.451 13 K N 0.035 120.348 120.400 -0.145 0.000 2.458 13 K HA 0.042 4.311 4.320 -0.086 0.000 0.194 13 K C 0.570 177.037 176.600 -0.222 0.000 1.024 13 K CA 0.439 56.601 56.287 -0.208 0.000 1.108 13 K CB 0.539 32.982 32.500 -0.094 0.000 0.846 13 K HN 0.325 nan 8.250 nan 0.000 0.518 14 G N 2.438 111.130 108.800 -0.179 0.000 2.198 14 G HA2 -0.269 3.639 3.960 -0.086 0.000 0.257 14 G HA3 -0.269 3.639 3.960 -0.086 0.000 0.257 14 G C -0.439 174.550 174.900 0.147 0.000 1.042 14 G CA 0.132 45.250 45.100 0.030 0.000 0.791 14 G HN 0.401 nan 8.290 nan 0.000 0.502 15 E N -0.992 119.259 120.200 0.085 0.000 2.250 15 E HA 0.618 4.917 4.350 -0.086 0.000 0.265 15 E C 0.519 177.157 176.600 0.062 0.000 1.033 15 E CA -0.987 55.477 56.400 0.105 0.000 0.888 15 E CB 1.407 31.143 29.700 0.060 0.000 1.151 15 E HN 0.309 nan 8.360 nan 0.000 0.412 16 I N 2.968 123.584 120.570 0.078 0.000 2.342 16 I HA 0.259 4.377 4.170 -0.086 0.000 0.291 16 I C 0.239 176.383 176.117 0.044 0.000 1.010 16 I CA -0.356 60.963 61.300 0.032 0.000 1.308 16 I CB 0.341 38.386 38.000 0.074 0.000 1.400 16 I HN 0.364 nan 8.210 nan 0.000 0.488 17 I N 4.653 125.233 120.570 0.015 0.000 2.797 17 I HA 0.613 4.732 4.170 -0.086 0.000 0.307 17 I C -1.253 174.867 176.117 0.004 0.000 1.033 17 I CA -0.911 60.401 61.300 0.019 0.000 1.071 17 I CB 2.020 40.017 38.000 -0.006 0.000 1.255 17 I HN 0.390 nan 8.210 nan 0.000 0.445 18 L N 4.781 126.011 121.223 0.011 0.000 2.329 18 L HA 0.688 4.977 4.340 -0.086 0.000 0.279 18 L C -0.849 175.919 176.870 -0.169 0.000 1.014 18 L CA -1.036 53.785 54.840 -0.032 0.000 0.814 18 L CB 2.007 44.126 42.059 0.100 0.000 1.257 18 L HN 0.430 nan 8.230 nan 0.000 0.424 19 V N 2.360 122.152 119.914 -0.202 0.000 2.531 19 V HA 0.302 4.370 4.120 -0.086 0.000 0.301 19 V C -1.261 174.692 176.094 -0.235 0.000 1.034 19 V CA -0.717 61.435 62.300 -0.246 0.000 0.865 19 V CB 1.887 33.581 31.823 -0.215 0.000 0.995 19 V HN 0.482 nan 8.190 nan 0.000 0.424 20 Y N 5.671 125.755 120.300 -0.361 0.000 2.342 20 Y HA 0.472 4.973 4.550 -0.082 0.000 0.338 20 Y C 0.514 176.330 175.900 -0.140 0.000 0.965 20 Y CA -1.130 56.828 58.100 -0.235 0.000 1.159 20 Y CB 0.855 39.190 38.460 -0.209 0.000 1.157 20 Y HN 0.883 nan 8.280 nan 0.000 0.486 21 D N 2.546 122.661 120.400 -0.473 0.000 2.398 21 D HA 0.053 4.641 4.640 -0.086 0.000 0.264 21 D C -0.143 175.931 176.300 -0.376 0.000 1.263 21 D CA -0.398 53.431 54.000 -0.284 0.000 1.037 21 D CB 0.755 41.518 40.800 -0.061 0.000 1.101 21 D HN 0.450 nan 8.370 nan 0.000 0.551 22 S N -1.280 114.308 115.700 -0.185 0.000 2.572 22 S HA -0.003 4.416 4.470 -0.086 0.000 0.279 22 S C 0.714 175.227 174.600 -0.145 0.000 1.341 22 S CA -0.494 57.637 58.200 -0.115 0.000 1.043 22 S CB 0.282 63.448 63.200 -0.056 0.000 0.887 22 S HN 0.333 nan 8.310 nan 0.000 0.516 23 D N 2.538 122.910 120.400 -0.046 0.000 2.348 23 D HA -0.026 4.562 4.640 -0.086 0.000 0.216 23 D C 0.260 176.553 176.300 -0.012 0.000 0.970 23 D CA 0.652 54.649 54.000 -0.005 0.000 0.889 23 D CB 0.068 40.923 40.800 0.090 0.000 0.912 23 D HN 0.550 nan 8.370 nan 0.000 0.524 24 E N 0.420 120.608 120.200 -0.019 0.000 2.320 24 E HA 0.209 4.507 4.350 -0.086 0.000 0.234 24 E C 0.817 177.397 176.600 -0.032 0.000 1.290 24 E CA -0.066 56.325 56.400 -0.015 0.000 1.545 24 E CB 0.483 30.180 29.700 -0.006 0.000 1.379 24 E HN 0.154 nan 8.360 nan 0.000 0.437 25 R N -0.909 119.558 120.500 -0.055 0.000 5.678 25 R HA 0.178 4.466 4.340 -0.086 0.000 0.074 25 R C 0.546 176.784 176.300 -0.103 0.000 0.778 25 R CA 0.059 56.114 56.100 -0.076 0.000 1.020 25 R CB 0.296 30.532 30.300 -0.108 0.000 1.209 25 R HN 0.039 nan 8.270 nan 0.000 0.390 26 E N -0.323 119.784 120.200 -0.155 0.000 2.330 26 E HA 0.196 4.494 4.350 -0.086 0.000 0.200 26 E C -0.032 176.506 176.600 -0.104 0.000 0.922 26 E CA 0.477 56.781 56.400 -0.160 0.000 0.935 26 E CB 1.031 30.559 29.700 -0.286 0.000 0.917 26 E HN 0.625 nan 8.360 nan 0.000 0.491 27 G N 2.656 111.356 108.800 -0.166 0.000 2.371 27 G HA2 -0.290 3.619 3.960 -0.086 0.000 0.299 27 G HA3 -0.290 3.619 3.960 -0.086 0.000 0.299 27 G C -0.261 174.572 174.900 -0.111 0.000 1.014 27 G CA 1.022 46.004 45.100 -0.197 0.000 1.097 27 G HN 0.232 nan 8.290 nan 0.000 0.512 28 E N -1.109 118.970 120.200 -0.202 0.000 2.450 28 E HA 0.694 4.992 4.350 -0.086 0.000 0.272 28 E C -0.761 175.822 176.600 -0.028 0.000 0.967 28 E CA -0.914 55.493 56.400 0.011 0.000 0.818 28 E CB 1.700 31.452 29.700 0.087 0.000 1.401 28 E HN 0.097 nan 8.360 nan 0.000 0.450 29 T N 1.224 115.807 114.554 0.050 0.000 2.841 29 T HA 0.394 4.692 4.350 -0.086 0.000 0.285 29 T C -1.394 173.225 174.700 -0.134 0.000 0.991 29 T CA -0.816 61.281 62.100 -0.005 0.000 0.966 29 T CB 1.047 70.001 68.868 0.143 0.000 0.962 29 T HN 0.244 nan 8.240 nan 0.000 0.438 30 D N 2.198 122.439 120.400 -0.266 0.000 2.185 30 D HA 0.444 5.033 4.640 -0.086 0.000 0.247 30 D C -0.027 176.186 176.300 -0.145 0.000 1.027 30 D CA -0.512 53.351 54.000 -0.229 0.000 0.861 30 D CB 1.073 41.655 40.800 -0.363 0.000 1.202 30 D HN 0.342 nan 8.370 nan 0.000 0.453 31 M N 1.325 120.865 119.600 -0.100 0.000 2.211 31 M HA 0.408 4.837 4.480 -0.086 0.000 0.356 31 M C -0.748 175.509 176.300 -0.073 0.000 1.216 31 M CA -0.504 54.756 55.300 -0.067 0.000 1.134 31 M CB 1.183 33.752 32.600 -0.051 0.000 1.564 31 M HN 0.049 nan 8.290 nan 0.000 0.463 32 V N 3.369 123.244 119.914 -0.065 0.000 2.789 32 V HA 0.780 4.848 4.120 -0.086 0.000 0.311 32 V C -0.775 175.275 176.094 -0.073 0.000 1.073 32 V CA -0.792 61.465 62.300 -0.071 0.000 0.921 32 V CB 2.284 34.062 31.823 -0.075 0.000 1.009 32 V HN 0.699 nan 8.190 nan 0.000 0.426 33 V N 2.341 122.202 119.914 -0.089 0.000 3.120 33 V HA 0.872 4.940 4.120 -0.086 0.000 0.303 33 V C -0.272 175.782 176.094 -0.067 0.000 1.238 33 V CA -0.206 62.026 62.300 -0.112 0.000 1.008 33 V CB 2.374 34.014 31.823 -0.304 0.000 1.064 33 V HN 1.360 nan 8.190 nan 0.000 0.434 34 A N 3.364 126.182 122.820 -0.003 0.000 2.454 34 A HA 0.488 4.756 4.320 -0.086 0.000 0.260 34 A C 1.222 178.771 177.584 -0.058 0.000 1.106 34 A CA 0.705 52.737 52.037 -0.008 0.000 0.780 34 A CB 0.571 19.615 19.000 0.074 0.000 1.044 34 A HN 1.195 nan 8.150 nan 0.000 0.498 35 S N 1.127 116.774 115.700 -0.089 0.000 2.399 35 S HA -0.199 4.219 4.470 -0.086 0.000 0.231 35 S C 2.089 176.617 174.600 -0.119 0.000 1.022 35 S CA 1.663 59.816 58.200 -0.078 0.000 0.983 35 S CB -0.250 62.912 63.200 -0.063 0.000 0.803 35 S HN 0.930 nan 8.310 nan 0.000 0.480 36 Q N 0.027 119.665 119.800 -0.270 0.000 2.364 36 Q HA -0.012 4.277 4.340 -0.086 0.000 0.207 36 Q C 0.657 176.428 176.000 -0.382 0.000 0.970 36 Q CA 1.152 56.719 55.803 -0.393 0.000 0.888 36 Q CB -0.447 27.927 28.738 -0.607 0.000 0.951 36 Q HN 0.607 nan 8.270 nan 0.000 0.469 37 F N 0.365 120.336 119.950 0.035 0.000 2.684 37 F HA 0.332 4.807 4.527 -0.086 0.000 0.298 37 F C 0.367 176.261 175.800 0.156 0.000 1.120 37 F CA -1.327 56.720 58.000 0.078 0.000 1.332 37 F CB 0.653 39.699 39.000 0.077 0.000 0.986 37 F HN 0.025 nan 8.300 nan 0.000 0.524 38 I N 1.593 122.307 120.570 0.240 0.000 2.754 38 I HA 0.128 4.246 4.170 -0.086 0.000 0.285 38 I C 0.623 176.936 176.117 0.327 0.000 1.166 38 I CA 0.530 62.011 61.300 0.301 0.000 1.417 38 I CB 0.634 38.720 38.000 0.143 0.000 1.382 38 I HN 0.179 nan 8.210 nan 0.000 0.588 39 T N 3.310 118.096 114.554 0.387 0.000 2.864 39 T HA 0.527 4.826 4.350 -0.086 0.000 0.299 39 T C -2.290 172.477 174.700 0.112 0.000 1.166 39 T CA -1.515 60.667 62.100 0.136 0.000 1.007 39 T CB 1.564 70.401 68.868 -0.051 0.000 1.219 39 T HN 0.278 nan 8.240 nan 0.000 0.506 40 P HA -0.097 nan 4.420 nan 0.000 0.216 40 P C 1.377 178.708 177.300 0.052 0.000 1.150 40 P CA 1.163 64.304 63.100 0.069 0.000 0.843 40 P CB 0.151 31.880 31.700 0.048 0.000 0.787 41 E N -1.138 119.060 120.200 -0.003 0.000 2.110 41 E HA -0.250 4.048 4.350 -0.086 0.000 0.193 41 E C 1.723 178.341 176.600 0.029 0.000 0.988 41 E CA 1.128 57.514 56.400 -0.023 0.000 0.804 41 E CB -0.383 29.260 29.700 -0.096 0.000 0.745 41 E HN 0.390 nan 8.360 nan 0.000 0.458 42 H N -0.566 118.535 119.070 0.051 0.000 2.321 42 H HA -0.130 4.375 4.556 -0.085 0.000 0.300 42 H C 2.082 177.437 175.328 0.045 0.000 1.087 42 H CA 1.373 57.451 56.048 0.050 0.000 1.319 42 H CB 0.102 29.900 29.762 0.060 0.000 1.379 42 H HN 0.165 nan 8.280 nan 0.000 0.501 43 I N 0.346 121.027 120.570 0.185 0.000 2.179 43 I HA -0.245 3.873 4.170 -0.086 0.000 0.242 43 I C 2.566 178.735 176.117 0.087 0.000 1.088 43 I CA 1.256 62.626 61.300 0.117 0.000 1.357 43 I CB -0.367 37.696 38.000 0.105 0.000 1.051 43 I HN 0.121 nan 8.210 nan 0.000 0.409 44 R N 0.821 121.368 120.500 0.078 0.000 2.083 44 R HA -0.183 4.106 4.340 -0.086 0.000 0.237 44 R C 2.342 178.677 176.300 0.057 0.000 1.137 44 R CA 1.811 57.946 56.100 0.058 0.000 0.951 44 R CB -0.391 29.937 30.300 0.047 0.000 0.851 44 R HN 0.292 nan 8.270 nan 0.000 0.434 45 I N 0.237 120.849 120.570 0.070 0.000 2.179 45 I HA -0.334 3.784 4.170 -0.086 0.000 0.242 45 I C 2.464 178.607 176.117 0.043 0.000 1.088 45 I CA 1.517 62.857 61.300 0.066 0.000 1.357 45 I CB -0.183 37.871 38.000 0.090 0.000 1.051 45 I HN 0.321 nan 8.210 nan 0.000 0.409 46 M N 0.289 119.918 119.600 0.049 0.000 2.086 46 M HA -0.215 4.213 4.480 -0.086 0.000 0.261 46 M C 2.471 178.777 176.300 0.010 0.000 1.067 46 M CA 1.886 57.197 55.300 0.018 0.000 1.116 46 M CB -0.508 32.110 32.600 0.030 0.000 1.348 46 M HN 0.244 nan 8.290 nan 0.000 0.407 47 R N 0.406 120.923 120.500 0.029 0.000 2.148 47 R HA -0.094 4.195 4.340 -0.086 0.000 0.227 47 R C 1.698 178.009 176.300 0.018 0.000 1.103 47 R CA 1.245 57.361 56.100 0.026 0.000 0.983 47 R CB -0.364 29.959 30.300 0.037 0.000 0.874 47 R HN 0.335 nan 8.270 nan 0.000 0.451 48 K N 0.159 120.572 120.400 0.021 0.000 2.128 48 K HA -0.004 4.264 4.320 -0.086 0.000 0.202 48 K C 0.813 177.417 176.600 0.007 0.000 1.050 48 K CA 1.272 57.573 56.287 0.023 0.000 0.966 48 K CB 0.245 32.768 32.500 0.039 0.000 0.759 48 K HN 0.150 nan 8.250 nan 0.000 0.454 49 D N -0.418 119.971 120.400 -0.018 0.000 2.389 49 D HA 0.086 4.675 4.640 -0.086 0.000 0.206 49 D C 1.081 177.270 176.300 -0.185 0.000 1.055 49 D CA 0.281 54.228 54.000 -0.089 0.000 0.856 49 D CB 0.663 41.400 40.800 -0.106 0.000 0.957 49 D HN 0.141 nan 8.370 nan 0.000 0.509 50 A N -0.363 122.385 122.820 -0.119 0.000 2.050 50 A HA 0.543 4.812 4.320 -0.086 0.000 0.214 50 A C 1.925 179.476 177.584 -0.055 0.000 1.577 50 A CA 1.179 53.148 52.037 -0.113 0.000 0.752 50 A CB -0.312 18.636 19.000 -0.086 0.000 1.220 50 A HN 0.194 nan 8.150 nan 0.000 0.543 51 G N -1.761 107.024 108.800 -0.024 0.000 2.217 51 G HA2 -0.065 3.844 3.960 -0.086 0.000 0.246 51 G HA3 -0.065 3.844 3.960 -0.086 0.000 0.246 51 G C 1.092 175.999 174.900 0.011 0.000 0.990 51 G CA 0.754 45.853 45.100 -0.002 0.000 0.627 51 G HN 1.452 nan 8.290 nan 0.000 0.522 52 G N -0.410 108.395 108.800 0.009 0.000 2.468 52 G HA2 0.502 4.411 3.960 -0.086 0.000 0.264 52 G HA3 0.502 4.411 3.960 -0.086 0.000 0.264 52 G C 0.308 175.233 174.900 0.042 0.000 1.460 52 G CA -0.405 44.711 45.100 0.027 0.000 1.060 52 G HN 0.694 nan 8.290 nan 0.000 0.543 53 L N 0.217 121.477 121.223 0.062 0.000 2.305 53 L HA 0.327 4.615 4.340 -0.086 0.000 0.281 53 L C -0.083 176.832 176.870 0.075 0.000 1.085 53 L CA -0.297 54.593 54.840 0.083 0.000 0.813 53 L CB 1.284 43.426 42.059 0.138 0.000 1.157 53 L HN 0.261 nan 8.230 nan 0.000 0.436 54 I N 3.235 123.849 120.570 0.073 0.000 2.322 54 I HA 0.151 4.270 4.170 -0.086 0.000 0.292 54 I C -0.365 175.799 176.117 0.077 0.000 1.060 54 I CA -0.034 61.305 61.300 0.064 0.000 1.309 54 I CB 0.515 38.554 38.000 0.066 0.000 1.415 54 I HN 0.569 nan 8.210 nan 0.000 0.492 55 C N 3.782 123.120 119.300 0.063 0.000 2.614 55 C HA 0.584 4.992 4.460 -0.086 0.000 0.320 55 C C 0.324 175.333 174.990 0.032 0.000 1.200 55 C CA -0.600 58.459 59.018 0.067 0.000 1.700 55 C CB 1.793 29.579 27.740 0.077 0.000 2.275 55 C HN 0.621 nan 8.230 nan 0.000 0.492 56 T N 2.184 116.756 114.554 0.029 0.000 2.770 56 T HA 0.635 4.933 4.350 -0.086 0.000 0.283 56 T C -0.068 174.624 174.700 -0.013 0.000 0.988 56 T CA 0.004 62.105 62.100 0.003 0.000 0.957 56 T CB 1.152 70.022 68.868 0.004 0.000 0.930 56 T HN 0.918 nan 8.240 nan 0.000 0.443 57 A N 3.813 126.615 122.820 -0.029 0.000 2.290 57 A HA 0.785 5.053 4.320 -0.086 0.000 0.310 57 A C -0.840 176.716 177.584 -0.046 0.000 1.202 57 A CA -0.557 51.454 52.037 -0.044 0.000 0.837 57 A CB 0.265 19.235 19.000 -0.050 0.000 1.139 57 A HN 0.668 nan 8.150 nan 0.000 0.509 58 L N 2.335 123.523 121.223 -0.059 0.000 2.346 58 L HA 0.348 4.636 4.340 -0.086 0.000 0.274 58 L C 0.619 177.470 176.870 -0.032 0.000 1.007 58 L CA -0.474 54.338 54.840 -0.046 0.000 0.818 58 L CB 1.393 43.405 42.059 -0.078 0.000 1.284 58 L HN 0.820 nan 8.230 nan 0.000 0.424 59 H N 5.093 124.116 119.070 -0.078 0.000 2.972 59 H HA 0.045 4.551 4.556 -0.084 0.000 0.343 59 H C -1.754 173.522 175.328 -0.086 0.000 1.054 59 H CA -0.983 55.025 56.048 -0.067 0.000 1.412 59 H CB 1.444 31.179 29.762 -0.045 0.000 1.385 59 H HN 0.412 nan 8.280 nan 0.000 0.600 60 P HA -0.175 nan 4.420 nan 0.000 0.216 60 P C 0.808 178.137 177.300 0.049 0.000 1.150 60 P CA 1.228 64.261 63.100 -0.112 0.000 0.843 60 P CB 0.470 32.061 31.700 -0.180 0.000 0.787 61 D N -0.218 120.397 120.400 0.359 0.000 2.117 61 D HA -0.105 4.483 4.640 -0.086 0.000 0.197 61 D C 2.010 178.288 176.300 -0.037 0.000 0.987 61 D CA 0.897 54.977 54.000 0.134 0.000 0.829 61 D CB -0.718 40.121 40.800 0.065 0.000 0.961 61 D HN 0.142 nan 8.370 nan 0.000 0.460 62 I N 0.559 121.135 120.570 0.011 0.000 2.286 62 I HA -0.227 3.892 4.170 -0.086 0.000 0.248 62 I C 2.463 178.484 176.117 -0.161 0.000 1.115 62 I CA 0.657 61.912 61.300 -0.074 0.000 1.392 62 I CB -0.389 37.611 38.000 0.000 0.000 1.065 62 I HN 0.064 nan 8.210 nan 0.000 0.418 63 C N 0.442 119.660 119.300 -0.136 0.000 2.432 63 C HA -0.125 4.284 4.460 -0.086 0.000 0.277 63 C C 2.624 177.495 174.990 -0.199 0.000 1.249 63 C CA 0.722 59.626 59.018 -0.191 0.000 1.725 63 C CB -1.324 26.293 27.740 -0.206 0.000 2.028 63 C HN 0.542 nan 8.230 nan 0.000 0.477 64 N N 1.054 119.652 118.700 -0.171 0.000 2.223 64 N HA -0.095 4.593 4.740 -0.086 0.000 0.185 64 N C 1.633 177.010 175.510 -0.223 0.000 1.016 64 N CA 1.018 53.970 53.050 -0.163 0.000 0.863 64 N CB -0.328 38.087 38.487 -0.120 0.000 0.983 64 N HN 0.524 nan 8.380 nan 0.000 0.429 65 K N 0.678 120.870 120.400 -0.346 0.000 2.432 65 K HA 0.124 4.393 4.320 -0.086 0.000 0.196 65 K C 1.710 178.055 176.600 -0.424 0.000 1.038 65 K CA 0.209 56.171 56.287 -0.543 0.000 0.986 65 K CB 0.189 31.997 32.500 -1.153 0.000 0.782 65 K HN 0.278 nan 8.250 nan 0.000 0.485 66 L N -1.093 119.941 121.223 -0.314 0.000 2.556 66 L HA 0.148 4.436 4.340 -0.086 0.000 0.226 66 L C 1.145 177.929 176.870 -0.144 0.000 1.089 66 L CA 0.485 55.162 54.840 -0.272 0.000 0.864 66 L CB 0.147 41.890 42.059 -0.526 0.000 1.067 66 L HN 0.288 nan 8.230 nan 0.000 0.477 67 G N 1.013 109.733 108.800 -0.133 0.000 2.157 67 G HA2 -0.262 3.647 3.960 -0.086 0.000 0.248 67 G HA3 -0.262 3.647 3.960 -0.086 0.000 0.248 67 G C 0.269 175.135 174.900 -0.057 0.000 0.979 67 G CA -0.336 44.723 45.100 -0.068 0.000 0.650 67 G HN 0.236 nan 8.290 nan 0.000 0.529 68 I N 3.279 123.788 120.570 -0.101 0.000 2.505 68 I HA 0.220 4.338 4.170 -0.086 0.000 0.287 68 I C -0.934 175.094 176.117 -0.148 0.000 1.104 68 I CA -1.345 59.901 61.300 -0.091 0.000 1.387 68 I CB 0.746 38.666 38.000 -0.133 0.000 1.404 68 I HN 0.073 nan 8.210 nan 0.000 0.528 69 P HA 0.340 nan 4.420 nan 0.000 0.304 69 P C -0.887 176.319 177.300 -0.158 0.000 1.310 69 P CA -0.646 62.383 63.100 -0.118 0.000 0.796 69 P CB 0.948 32.639 31.700 -0.017 0.000 1.297 70 F N 0.170 120.129 119.950 0.015 0.000 2.412 70 F HA 0.137 4.620 4.527 -0.073 0.000 0.348 70 F C 2.263 178.089 175.800 0.042 0.000 1.102 70 F CA -0.484 57.535 58.000 0.031 0.000 1.196 70 F CB 0.837 39.849 39.000 0.020 0.000 1.144 70 F HN 0.197 nan 8.300 nan 0.000 0.541 71 M N 3.885 123.633 119.600 0.247 0.000 2.195 71 M HA -0.149 4.279 4.480 -0.086 0.000 0.260 71 M C 1.841 178.226 176.300 0.141 0.000 1.066 71 M CA 1.888 57.282 55.300 0.155 0.000 1.089 71 M CB -0.591 32.088 32.600 0.132 0.000 1.377 71 M HN 0.489 nan 8.290 nan 0.000 0.411 72 V N -2.684 117.327 119.914 0.160 0.000 2.490 72 V HA -0.175 3.894 4.120 -0.086 0.000 0.250 72 V C 1.726 177.886 176.094 0.110 0.000 1.061 72 V CA 2.090 64.440 62.300 0.083 0.000 1.064 72 V CB -1.371 30.446 31.823 -0.009 0.000 0.670 72 V HN 0.305 nan 8.190 nan 0.000 0.461 73 D N 0.777 121.270 120.400 0.155 0.000 2.123 73 D HA 0.003 4.592 4.640 -0.086 0.000 0.200 73 D C 2.148 178.548 176.300 0.166 0.000 0.976 73 D CA 1.627 55.721 54.000 0.157 0.000 0.831 73 D CB -0.172 40.722 40.800 0.157 0.000 0.974 73 D HN 0.496 nan 8.370 nan 0.000 0.469 74 I N 0.608 121.262 120.570 0.140 0.000 2.226 74 I HA -0.228 3.890 4.170 -0.086 0.000 0.245 74 I C 2.234 178.470 176.117 0.198 0.000 1.100 74 I CA 0.823 62.210 61.300 0.145 0.000 1.374 74 I CB -0.119 37.938 38.000 0.095 0.000 1.057 74 I HN -0.028 nan 8.210 nan 0.000 0.413 75 L N 0.023 121.338 121.223 0.154 0.000 2.217 75 L HA -0.148 4.140 4.340 -0.086 0.000 0.211 75 L C 2.493 179.476 176.870 0.187 0.000 1.107 75 L CA 0.976 55.904 54.840 0.147 0.000 0.783 75 L CB -0.592 41.523 42.059 0.093 0.000 0.919 75 L HN 0.300 nan 8.230 nan 0.000 0.442 76 E N 0.454 120.782 120.200 0.213 0.000 2.072 76 E HA -0.248 4.051 4.350 -0.086 0.000 0.191 76 E C 2.132 178.871 176.600 0.232 0.000 0.985 76 E CA 1.190 57.739 56.400 0.250 0.000 0.801 76 E CB -0.031 29.835 29.700 0.278 0.000 0.750 76 E HN 0.382 nan 8.360 nan 0.000 0.452 77 F N 0.957 120.969 119.950 0.103 0.000 2.098 77 F HA 0.005 4.479 4.527 -0.089 0.000 0.294 77 F C 2.096 177.952 175.800 0.094 0.000 1.107 77 F CA 1.498 59.548 58.000 0.084 0.000 1.234 77 F CB -0.419 38.626 39.000 0.076 0.000 1.002 77 F HN 0.060 nan 8.300 nan 0.000 0.472 78 A N -0.326 122.662 122.820 0.281 0.000 2.125 78 A HA -0.162 4.107 4.320 -0.086 0.000 0.219 78 A C 2.200 179.885 177.584 0.169 0.000 1.156 78 A CA 1.518 53.700 52.037 0.242 0.000 0.671 78 A CB -1.383 17.825 19.000 0.347 0.000 0.794 78 A HN 0.517 nan 8.150 nan 0.000 0.459 79 S N -0.556 115.207 115.700 0.106 0.000 2.547 79 S HA -0.189 4.229 4.470 -0.086 0.000 0.235 79 S C 1.605 176.185 174.600 -0.033 0.000 0.980 79 S CA 1.184 59.429 58.200 0.076 0.000 0.941 79 S CB -0.460 62.783 63.200 0.073 0.000 0.763 79 S HN 0.715 nan 8.310 nan 0.000 0.532 80 Q N 0.606 120.325 119.800 -0.134 0.000 2.230 80 Q HA 0.050 4.338 4.340 -0.086 0.000 0.202 80 Q C 2.176 178.050 176.000 -0.209 0.000 0.963 80 Q CA 1.214 56.897 55.803 -0.201 0.000 0.866 80 Q CB -0.074 28.464 28.738 -0.333 0.000 0.931 80 Q HN 0.734 nan 8.270 nan 0.000 0.452 81 K N -0.377 119.869 120.400 -0.257 0.000 2.329 81 K HA 0.089 4.357 4.320 -0.086 0.000 0.198 81 K C -0.432 175.829 176.600 -0.565 0.000 1.085 81 K CA 0.012 56.025 56.287 -0.457 0.000 0.961 81 K CB 0.627 32.729 32.500 -0.664 0.000 0.971 81 K HN -0.050 nan 8.250 nan 0.000 0.502 82 F N 2.178 122.110 119.950 -0.030 0.000 2.293 82 F HA 0.289 4.763 4.527 -0.087 0.000 0.370 82 F C 0.927 176.718 175.800 -0.014 0.000 1.090 82 F CA -0.885 57.106 58.000 -0.015 0.000 1.133 82 F CB 1.581 40.580 39.000 -0.002 0.000 1.360 82 F HN -0.126 nan 8.300 nan 0.000 0.489 83 K N 1.519 121.973 120.400 0.091 0.000 2.160 83 K HA -0.148 4.121 4.320 -0.086 0.000 0.206 83 K C 2.018 178.661 176.600 0.073 0.000 1.047 83 K CA 1.204 57.522 56.287 0.052 0.000 0.930 83 K CB -0.351 32.161 32.500 0.019 0.000 0.720 83 K HN 0.501 nan 8.250 nan 0.000 0.450 84 V N 0.161 120.136 119.914 0.101 0.000 2.469 84 V HA -0.188 3.880 4.120 -0.086 0.000 0.251 84 V C 1.574 177.711 176.094 0.070 0.000 1.064 84 V CA 1.515 63.859 62.300 0.073 0.000 1.066 84 V CB -0.263 31.599 31.823 0.066 0.000 0.667 84 V HN 0.272 nan 8.190 nan 0.000 0.461 85 L N -0.302 120.980 121.223 0.098 0.000 2.313 85 L HA 0.049 4.337 4.340 -0.086 0.000 0.214 85 L C 2.476 179.406 176.870 0.100 0.000 1.119 85 L CA 1.440 56.336 54.840 0.093 0.000 0.809 85 L CB -1.193 40.937 42.059 0.118 0.000 0.933 85 L HN 0.277 nan 8.230 nan 0.000 0.449 86 R N 0.363 120.911 120.500 0.080 0.000 2.073 86 R HA -0.146 4.143 4.340 -0.086 0.000 0.234 86 R C 1.632 177.975 176.300 0.071 0.000 1.134 86 R CA 1.528 57.664 56.100 0.060 0.000 0.952 86 R CB -0.099 30.210 30.300 0.016 0.000 0.850 86 R HN 0.557 nan 8.270 nan 0.000 0.433 87 E N 0.551 120.784 120.200 0.056 0.000 2.526 87 E HA -0.102 4.196 4.350 -0.086 0.000 0.198 87 E C 0.665 177.304 176.600 0.065 0.000 1.091 87 E CA 0.481 56.912 56.400 0.052 0.000 0.880 87 E CB 0.056 29.776 29.700 0.033 0.000 0.873 87 E HN 0.373 nan 8.360 nan 0.000 0.527 88 L N 0.888 122.163 121.223 0.086 0.000 3.218 88 L HA 0.258 4.547 4.340 -0.086 0.000 0.279 88 L C -0.329 176.601 176.870 0.099 0.000 1.287 88 L CA -0.875 54.007 54.840 0.070 0.000 1.024 88 L CB 0.014 42.099 42.059 0.045 0.000 1.409 88 L HN 0.099 nan 8.230 nan 0.000 0.580 89 Y N 3.223 123.523 120.300 -0.001 0.000 2.569 89 Y HA 0.121 4.625 4.550 -0.076 0.000 0.332 89 Y C -1.704 174.185 175.900 -0.018 0.000 1.120 89 Y CA -2.055 56.042 58.100 -0.005 0.000 1.416 89 Y CB 0.633 39.089 38.460 -0.007 0.000 1.210 89 Y HN 0.032 nan 8.280 nan 0.000 0.528 90 P HA 0.004 nan 4.420 nan 0.000 0.237 90 P C -0.395 176.654 177.300 -0.418 0.000 1.701 90 P CA 0.397 63.267 63.100 -0.383 0.000 0.955 90 P CB -0.432 31.050 31.700 -0.364 0.000 1.937 91 N N -0.293 118.276 118.700 -0.219 0.000 2.416 91 N HA -0.098 4.591 4.740 -0.086 0.000 0.177 91 N C 0.206 175.668 175.510 -0.079 0.000 1.036 91 N CA 0.479 53.488 53.050 -0.069 0.000 0.901 91 N CB -0.488 38.086 38.487 0.145 0.000 0.976 91 N HN 0.088 nan 8.380 nan 0.000 0.444 92 D N 0.303 120.647 120.400 -0.094 0.000 3.133 92 D HA 0.095 4.684 4.640 -0.086 0.000 0.288 92 D C -0.207 176.006 176.300 -0.146 0.000 1.346 92 D CA -0.931 53.014 54.000 -0.091 0.000 0.934 92 D CB -0.580 40.188 40.800 -0.053 0.000 1.042 92 D HN 0.220 nan 8.370 nan 0.000 0.506 93 I N 1.265 121.708 120.570 -0.213 0.000 2.845 93 I HA 0.011 4.129 4.170 -0.086 0.000 0.290 93 I C -1.325 174.590 176.117 -0.337 0.000 1.202 93 I CA -1.491 59.602 61.300 -0.345 0.000 1.406 93 I CB 0.740 38.495 38.000 -0.409 0.000 1.383 93 I HN -0.059 nan 8.210 nan 0.000 0.549 94 P HA -0.168 nan 4.420 nan 0.000 0.217 94 P C -0.305 176.965 177.300 -0.051 0.000 1.148 94 P CA 1.961 64.978 63.100 -0.137 0.000 0.828 94 P CB -0.022 31.688 31.700 0.016 0.000 0.783 95 Y N -2.932 117.320 120.300 -0.080 0.000 3.057 95 Y HA 0.401 4.933 4.550 -0.029 0.000 0.148 95 Y C 1.747 177.594 175.900 -0.087 0.000 0.877 95 Y CA -0.346 57.701 58.100 -0.089 0.000 1.833 95 Y CB -1.082 37.309 38.460 -0.115 0.000 1.278 95 Y HN -0.315 nan 8.280 nan 0.000 0.357 96 D N -0.461 119.972 120.400 0.056 0.000 2.101 96 D HA 0.083 4.671 4.640 -0.086 0.000 0.286 96 D C 1.456 177.666 176.300 -0.151 0.000 1.145 96 D CA 1.279 55.269 54.000 -0.017 0.000 0.883 96 D CB 0.304 41.140 40.800 0.061 0.000 0.935 96 D HN 0.465 nan 8.370 nan 0.000 0.313 97 E N -1.409 118.689 120.200 -0.169 0.000 2.354 97 E HA 0.186 4.484 4.350 -0.086 0.000 0.203 97 E C -0.104 176.329 176.600 -0.278 0.000 0.841 97 E CA 0.167 56.447 56.400 -0.201 0.000 1.046 97 E CB 1.029 30.640 29.700 -0.148 0.000 1.040 97 E HN -0.014 nan 8.360 nan 0.000 0.504 98 K N 0.271 120.494 120.400 -0.295 0.000 2.482 98 K HA 0.345 4.613 4.320 -0.086 0.000 0.257 98 K C -0.843 175.615 176.600 -0.238 0.000 0.969 98 K CA -0.566 55.513 56.287 -0.347 0.000 0.842 98 K CB 2.221 34.426 32.500 -0.491 0.000 1.359 98 K HN -0.118 nan 8.250 nan 0.000 0.441 99 S N -0.005 115.606 115.700 -0.149 0.000 2.565 99 S HA 0.108 4.526 4.470 -0.086 0.000 0.274 99 S C 0.797 175.480 174.600 0.137 0.000 1.309 99 S CA -0.151 58.113 58.200 0.107 0.000 1.043 99 S CB 0.395 63.715 63.200 0.200 0.000 0.939 99 S HN 0.647 nan 8.310 nan 0.000 0.504 100 S N 4.282 120.070 115.700 0.145 0.000 2.603 100 S HA 0.178 4.596 4.470 -0.086 0.000 0.220 100 S C 0.288 175.034 174.600 0.242 0.000 0.967 100 S CA -0.258 58.112 58.200 0.283 0.000 0.920 100 S CB -0.484 62.749 63.200 0.055 0.000 0.773 100 S HN 0.558 nan 8.310 nan 0.000 0.529 101 F N 2.590 122.665 119.950 0.208 0.000 2.607 101 F HA 0.450 4.921 4.527 -0.094 0.000 0.374 101 F C 1.195 177.069 175.800 0.123 0.000 1.104 101 F CA -0.296 57.779 58.000 0.125 0.000 1.296 101 F CB 0.733 39.789 39.000 0.092 0.000 1.085 101 F HN 0.177 nan 8.300 nan 0.000 0.584 102 S N 3.235 119.112 115.700 0.295 0.000 3.206 102 S HA 0.687 5.106 4.470 -0.086 0.000 0.261 102 S C -0.134 174.521 174.600 0.091 0.000 1.020 102 S CA -0.731 57.541 58.200 0.120 0.000 1.078 102 S CB 0.242 63.438 63.200 -0.008 0.000 1.301 102 S HN 0.442 nan 8.310 nan 0.000 0.677 103 I N 1.018 121.616 120.570 0.047 0.000 3.156 103 I HA 0.603 4.721 4.170 -0.086 0.000 0.306 103 I C -0.036 176.095 176.117 0.023 0.000 1.048 103 I CA -0.554 60.762 61.300 0.027 0.000 1.207 103 I CB 1.034 39.051 38.000 0.029 0.000 1.456 103 I HN 0.606 nan 8.210 nan 0.000 0.616 104 T N 2.024 116.574 114.554 -0.006 0.000 2.888 104 T HA 0.766 5.064 4.350 -0.086 0.000 0.284 104 T C -0.347 174.353 174.700 0.001 0.000 1.017 104 T CA -0.702 61.394 62.100 -0.007 0.000 1.022 104 T CB 1.748 70.583 68.868 -0.056 0.000 1.013 104 T HN 0.781 nan 8.240 nan 0.000 0.465 105 I N -0.844 119.747 120.570 0.035 0.000 3.095 105 I HA 0.725 4.844 4.170 -0.086 0.000 0.310 105 I C -1.454 174.760 176.117 0.162 0.000 1.196 105 I CA -1.370 59.970 61.300 0.067 0.000 0.985 105 I CB 2.569 40.587 38.000 0.031 0.000 1.250 105 I HN 0.702 nan 8.210 nan 0.000 0.446 106 N N 0.374 119.207 118.700 0.221 0.000 2.287 106 N HA 0.318 5.007 4.740 -0.086 0.000 0.289 106 N C -1.537 174.167 175.510 0.323 0.000 1.066 106 N CA -0.734 52.486 53.050 0.284 0.000 0.841 106 N CB 1.859 40.479 38.487 0.223 0.000 1.599 106 N HN 0.709 nan 8.380 nan 0.000 0.476 107 H N 0.961 120.196 119.070 0.276 0.000 2.790 107 H HA 0.136 4.640 4.556 -0.086 0.000 0.358 107 H C 1.083 176.418 175.328 0.013 0.000 1.103 107 H CA 0.468 56.501 56.048 -0.026 0.000 1.426 107 H CB 0.850 30.607 29.762 -0.007 0.000 1.424 107 H HN 0.488 nan 8.280 nan 0.000 0.599 108 R N 2.465 122.764 120.500 -0.335 0.000 2.152 108 R HA -0.072 4.216 4.340 -0.086 0.000 0.232 108 R C 1.136 177.504 176.300 0.113 0.000 1.117 108 R CA 1.161 57.209 56.100 -0.087 0.000 0.981 108 R CB 0.107 30.295 30.300 -0.186 0.000 0.870 108 R HN 0.581 nan 8.270 nan 0.000 0.451 109 K N 1.023 121.653 120.400 0.384 0.000 2.546 109 K HA 0.004 4.273 4.320 -0.086 0.000 0.198 109 K C 0.363 177.023 176.600 0.101 0.000 1.028 109 K CA 0.353 56.789 56.287 0.249 0.000 1.150 109 K CB 0.330 32.991 32.500 0.269 0.000 0.876 109 K HN 0.242 nan 8.250 nan 0.000 0.508 110 T N -2.980 111.675 114.554 0.167 0.000 2.912 110 T HA 0.240 4.539 4.350 -0.086 0.000 0.280 110 T C 0.527 175.321 174.700 0.156 0.000 0.989 110 T CA -0.860 61.305 62.100 0.108 0.000 0.995 110 T CB 1.016 69.986 68.868 0.169 0.000 1.077 110 T HN -0.054 nan 8.240 nan 0.000 0.531 111 F N 1.082 121.008 119.950 -0.040 0.000 2.324 111 F HA 0.164 4.640 4.527 -0.085 0.000 0.260 111 F C 2.711 178.490 175.800 -0.035 0.000 1.073 111 F CA 1.582 59.559 58.000 -0.039 0.000 1.073 111 F CB -0.665 38.302 39.000 -0.055 0.000 1.114 111 F HN 0.768 nan 8.300 nan 0.000 0.588 112 T N -2.273 112.155 114.554 -0.210 0.000 3.067 112 T HA 0.299 4.597 4.350 -0.086 0.000 0.257 112 T C 1.760 176.262 174.700 -0.331 0.000 1.105 112 T CA 0.801 62.705 62.100 -0.327 0.000 1.104 112 T CB -0.201 68.515 68.868 -0.252 0.000 0.925 112 T HN 0.820 nan 8.240 nan 0.000 0.498 113 G N 1.177 109.874 108.800 -0.171 0.000 2.304 113 G HA2 -0.317 3.591 3.960 -0.086 0.000 0.252 113 G HA3 -0.317 3.591 3.960 -0.086 0.000 0.252 113 G C 0.696 175.470 174.900 -0.211 0.000 1.014 113 G CA 0.452 45.476 45.100 -0.126 0.000 0.619 113 G HN 0.589 nan 8.290 nan 0.000 0.525 114 I N 2.652 122.977 120.570 -0.408 0.000 2.716 114 I HA 0.218 4.336 4.170 -0.086 0.000 0.259 114 I C 2.045 178.131 176.117 -0.051 0.000 1.172 114 I CA 1.765 62.929 61.300 -0.227 0.000 1.478 114 I CB -0.477 37.367 38.000 -0.260 0.000 1.104 114 I HN 0.515 nan 8.210 nan 0.000 0.439 115 T N -1.418 113.115 114.554 -0.034 0.000 2.855 115 T HA -0.034 4.264 4.350 -0.086 0.000 0.314 115 T C 1.016 175.739 174.700 0.038 0.000 1.077 115 T CA -0.022 62.084 62.100 0.010 0.000 1.095 115 T CB 0.374 69.253 68.868 0.019 0.000 0.987 115 T HN 0.196 nan 8.240 nan 0.000 0.546 116 D N 1.065 121.491 120.400 0.043 0.000 2.149 116 D HA -0.105 4.483 4.640 -0.086 0.000 0.198 116 D C 1.930 178.274 176.300 0.073 0.000 0.990 116 D CA 1.088 55.124 54.000 0.060 0.000 0.839 116 D CB -0.253 40.578 40.800 0.052 0.000 0.948 116 D HN 0.525 nan 8.370 nan 0.000 0.460 117 N N 0.892 119.626 118.700 0.056 0.000 2.135 117 N HA -0.112 4.576 4.740 -0.086 0.000 0.186 117 N C 1.333 176.903 175.510 0.101 0.000 1.027 117 N CA 0.857 53.944 53.050 0.063 0.000 0.849 117 N CB -0.371 38.126 38.487 0.016 0.000 1.002 117 N HN 0.144 nan 8.380 nan 0.000 0.425 118 D N 0.911 121.358 120.400 0.078 0.000 2.092 118 D HA -0.091 4.497 4.640 -0.086 0.000 0.193 118 D C 2.061 178.479 176.300 0.197 0.000 0.994 118 D CA 0.976 55.047 54.000 0.119 0.000 0.828 118 D CB -0.146 40.697 40.800 0.072 0.000 0.963 118 D HN 0.230 nan 8.370 nan 0.000 0.450 119 R N 0.294 120.885 120.500 0.151 0.000 2.092 119 R HA 0.011 4.300 4.340 -0.086 0.000 0.231 119 R C 2.209 178.617 176.300 0.180 0.000 1.119 119 R CA 1.097 57.297 56.100 0.168 0.000 0.970 119 R CB -0.220 30.159 30.300 0.131 0.000 0.864 119 R HN 0.112 nan 8.270 nan 0.000 0.440 120 A N 0.662 123.586 122.820 0.173 0.000 1.930 120 A HA -0.172 4.096 4.320 -0.086 0.000 0.217 120 A C 1.907 179.608 177.584 0.195 0.000 1.175 120 A CA 0.919 53.058 52.037 0.170 0.000 0.627 120 A CB -0.528 18.566 19.000 0.157 0.000 0.815 120 A HN 0.339 nan 8.150 nan 0.000 0.443 121 F N 1.110 121.096 119.950 0.061 0.000 2.075 121 F HA -0.138 4.337 4.527 -0.086 0.000 0.297 121 F C 2.505 178.348 175.800 0.072 0.000 1.113 121 F CA 2.300 60.316 58.000 0.026 0.000 1.218 121 F CB -0.702 38.287 39.000 -0.017 0.000 0.984 121 F HN 0.186 nan 8.300 nan 0.000 0.472 122 T N 1.337 116.068 114.554 0.295 0.000 2.737 122 T HA -0.209 4.089 4.350 -0.086 0.000 0.269 122 T C 2.064 176.928 174.700 0.274 0.000 1.040 122 T CA 2.064 64.371 62.100 0.344 0.000 1.142 122 T CB -0.456 68.652 68.868 0.400 0.000 0.861 122 T HN 0.280 nan 8.240 nan 0.000 0.456 123 I N 0.250 120.915 120.570 0.158 0.000 2.406 123 I HA -0.062 4.056 4.170 -0.086 0.000 0.249 123 I C 2.550 178.692 176.117 0.043 0.000 1.122 123 I CA 1.018 62.375 61.300 0.095 0.000 1.431 123 I CB -0.244 37.800 38.000 0.075 0.000 1.087 123 I HN 0.144 nan 8.210 nan 0.000 0.424 124 K N 1.225 121.627 120.400 0.003 0.000 2.057 124 K HA -0.158 4.111 4.320 -0.086 0.000 0.206 124 K C 2.149 178.693 176.600 -0.093 0.000 1.050 124 K CA 1.155 57.412 56.287 -0.051 0.000 0.935 124 K CB 0.144 32.613 32.500 -0.053 0.000 0.715 124 K HN 0.056 nan 8.250 nan 0.000 0.439 125 K N 0.783 121.076 120.400 -0.179 0.000 2.148 125 K HA -0.142 4.127 4.320 -0.086 0.000 0.204 125 K C 2.104 178.831 176.600 0.212 0.000 1.050 125 K CA 0.721 56.923 56.287 -0.141 0.000 0.942 125 K CB -0.242 31.983 32.500 -0.458 0.000 0.724 125 K HN 0.173 nan 8.250 nan 0.000 0.446 126 L N 1.048 122.476 121.223 0.342 0.000 2.056 126 L HA -0.054 4.234 4.340 -0.086 0.000 0.207 126 L C 2.177 179.072 176.870 0.041 0.000 1.078 126 L CA 1.753 56.721 54.840 0.213 0.000 0.749 126 L CB -0.684 41.333 42.059 -0.070 0.000 0.901 126 L HN 0.089 nan 8.230 nan 0.000 0.433 127 A N -0.665 122.151 122.820 -0.008 0.000 1.902 127 A HA -0.265 4.004 4.320 -0.086 0.000 0.217 127 A C 2.325 179.865 177.584 -0.073 0.000 1.181 127 A CA 1.751 53.749 52.037 -0.065 0.000 0.623 127 A CB -0.735 18.204 19.000 -0.102 0.000 0.818 127 A HN 0.649 nan 8.150 nan 0.000 0.443 128 E N -0.159 120.008 120.200 -0.054 0.000 2.077 128 E HA -0.195 4.104 4.350 -0.086 0.000 0.193 128 E C 1.993 178.555 176.600 -0.064 0.000 0.989 128 E CA 1.264 57.627 56.400 -0.062 0.000 0.800 128 E CB -0.267 29.397 29.700 -0.060 0.000 0.746 128 E HN 0.594 nan 8.360 nan 0.000 0.452 129 L N 0.438 121.653 121.223 -0.014 0.000 2.083 129 L HA -0.150 4.138 4.340 -0.086 0.000 0.209 129 L C 2.267 179.012 176.870 -0.208 0.000 1.083 129 L CA 1.073 55.892 54.840 -0.035 0.000 0.752 129 L CB -0.097 42.050 42.059 0.147 0.000 0.899 129 L HN 0.079 nan 8.230 nan 0.000 0.433 130 V N 0.138 119.941 119.914 -0.186 0.000 2.283 130 V HA -0.277 3.791 4.120 -0.086 0.000 0.243 130 V C 2.582 178.515 176.094 -0.268 0.000 1.039 130 V CA 2.124 64.259 62.300 -0.275 0.000 1.016 130 V CB -0.544 31.227 31.823 -0.086 0.000 0.650 130 V HN 0.480 nan 8.190 nan 0.000 0.449 131 K N 0.154 120.457 120.400 -0.161 0.000 2.103 131 K HA -0.226 4.042 4.320 -0.086 0.000 0.207 131 K C 1.785 178.302 176.600 -0.138 0.000 1.048 131 K CA 1.887 58.099 56.287 -0.125 0.000 0.930 131 K CB -0.088 32.351 32.500 -0.103 0.000 0.716 131 K HN 0.564 nan 8.250 nan 0.000 0.444 132 E N -0.953 119.147 120.200 -0.168 0.000 2.489 132 E HA 0.045 4.344 4.350 -0.086 0.000 0.193 132 E C 0.569 177.032 176.600 -0.228 0.000 1.057 132 E CA 0.306 56.615 56.400 -0.151 0.000 0.866 132 E CB 0.358 29.991 29.700 -0.113 0.000 0.916 132 E HN 0.562 nan 8.360 nan 0.000 0.500 133 G N 2.517 111.070 108.800 -0.411 0.000 2.225 133 G HA2 -0.365 3.543 3.960 -0.086 0.000 0.267 133 G HA3 -0.365 3.543 3.960 -0.086 0.000 0.267 133 G C 0.381 174.859 174.900 -0.704 0.000 1.024 133 G CA 0.169 44.857 45.100 -0.687 0.000 0.784 133 G HN 0.265 nan 8.290 nan 0.000 0.507 134 R N -0.333 119.837 120.500 -0.549 0.000 4.031 134 R HA 0.364 4.652 4.340 -0.086 0.000 0.269 134 R C 1.372 177.560 176.300 -0.188 0.000 1.668 134 R CA -0.420 55.524 56.100 -0.260 0.000 1.432 134 R CB -0.436 29.796 30.300 -0.114 0.000 1.374 134 R HN 0.446 nan 8.270 nan 0.000 0.681 135 F N 0.496 120.454 119.950 0.013 0.000 2.154 135 F HA -0.257 4.218 4.527 -0.086 0.000 0.301 135 F C 1.493 177.331 175.800 0.062 0.000 1.087 135 F CA 1.319 59.316 58.000 -0.005 0.000 1.274 135 F CB -0.324 38.645 39.000 -0.052 0.000 1.009 135 F HN 0.279 nan 8.300 nan 0.000 0.485 136 N N -0.321 118.518 118.700 0.232 0.000 2.571 136 N HA -0.106 4.582 4.740 -0.086 0.000 0.189 136 N C 0.499 176.106 175.510 0.161 0.000 1.154 136 N CA 0.311 53.467 53.050 0.177 0.000 0.907 136 N CB -0.096 38.467 38.487 0.126 0.000 0.977 136 N HN 0.209 nan 8.380 nan 0.000 0.449 137 D N -0.488 120.015 120.400 0.172 0.000 2.360 137 D HA -0.001 4.587 4.640 -0.086 0.000 0.210 137 D C 1.216 177.670 176.300 0.256 0.000 1.047 137 D CA -0.112 53.980 54.000 0.155 0.000 0.854 137 D CB 0.040 40.904 40.800 0.106 0.000 0.936 137 D HN 0.110 nan 8.370 nan 0.000 0.514 138 F N 2.211 122.247 119.950 0.143 0.000 2.043 138 F HA -0.195 4.280 4.527 -0.087 0.000 0.297 138 F C 2.261 178.186 175.800 0.208 0.000 1.118 138 F CA 2.053 60.181 58.000 0.213 0.000 1.202 138 F CB -0.697 38.384 39.000 0.135 0.000 0.965 138 F HN 0.045 nan 8.300 nan 0.000 0.482 139 G N -0.865 107.995 108.800 0.100 0.000 2.484 139 G HA2 -0.249 3.659 3.960 -0.086 0.000 0.218 139 G HA3 -0.249 3.659 3.960 -0.086 0.000 0.218 139 G C 1.715 176.583 174.900 -0.054 0.000 1.130 139 G CA 0.676 45.738 45.100 -0.064 0.000 0.784 139 G HN 0.427 nan 8.290 nan 0.000 0.543 140 K N 0.374 120.775 120.400 0.000 0.000 2.097 140 K HA -0.016 4.253 4.320 -0.086 0.000 0.205 140 K C 2.113 178.635 176.600 -0.130 0.000 1.050 140 K CA 1.324 57.590 56.287 -0.035 0.000 0.938 140 K CB -0.079 32.425 32.500 0.007 0.000 0.718 140 K HN 0.343 nan 8.250 nan 0.000 0.442 141 E N -1.132 118.955 120.200 -0.189 0.000 2.307 141 E HA 0.076 4.374 4.350 -0.086 0.000 0.195 141 E C -0.311 175.671 176.600 -1.030 0.000 0.975 141 E CA 0.039 56.085 56.400 -0.589 0.000 0.878 141 E CB 0.371 29.731 29.700 -0.566 0.000 0.845 141 E HN 0.077 nan 8.360 nan 0.000 0.488 142 F N 0.717 120.427 119.950 -0.400 0.000 2.556 142 F HA 0.431 4.908 4.527 -0.084 0.000 0.327 142 F C 0.342 175.942 175.800 -0.333 0.000 1.059 142 F CA -1.118 56.649 58.000 -0.389 0.000 0.953 142 F CB 1.299 40.029 39.000 -0.450 0.000 1.227 142 F HN -0.247 nan 8.300 nan 0.000 0.478 143 R N -0.091 120.391 120.500 -0.030 0.000 2.837 143 R HA 0.867 5.155 4.340 -0.086 0.000 0.271 143 R C -1.478 174.798 176.300 -0.039 0.000 0.993 143 R CA -0.953 55.111 56.100 -0.059 0.000 0.931 143 R CB 2.029 32.306 30.300 -0.039 0.000 1.206 143 R HN 0.560 nan 8.270 nan 0.000 0.474 144 S N 1.000 116.669 115.700 -0.052 0.000 2.540 144 S HA 0.551 4.970 4.470 -0.086 0.000 0.275 144 S C -2.422 172.153 174.600 -0.041 0.000 1.123 144 S CA -1.168 57.006 58.200 -0.043 0.000 0.907 144 S CB 1.439 64.607 63.200 -0.053 0.000 1.081 144 S HN 0.712 nan 8.310 nan 0.000 0.476 145 P HA 0.624 nan 4.420 nan 0.000 0.276 145 P C -0.011 177.251 177.300 -0.063 0.000 1.252 145 P CA -0.293 62.769 63.100 -0.064 0.000 0.802 145 P CB 0.925 32.570 31.700 -0.091 0.000 1.035 146 G N -0.621 108.137 108.800 -0.071 0.000 3.135 146 G HA2 0.316 4.225 3.960 -0.086 0.000 0.278 146 G HA3 0.316 4.225 3.960 -0.086 0.000 0.278 146 G C -0.421 174.374 174.900 -0.174 0.000 1.302 146 G CA -0.340 44.738 45.100 -0.037 0.000 0.880 146 G HN 0.556 nan 8.290 nan 0.000 0.574 147 H N -1.903 117.192 119.070 0.041 0.000 2.575 147 H HA 0.412 4.917 4.556 -0.085 0.000 0.267 147 H C 0.437 175.797 175.328 0.053 0.000 0.966 147 H CA 0.027 56.099 56.048 0.038 0.000 1.165 147 H CB 0.733 30.520 29.762 0.041 0.000 1.433 147 H HN 0.111 nan 8.280 nan 0.000 0.544 148 V N 1.199 121.197 119.914 0.141 0.000 2.483 148 V HA 0.249 4.317 4.120 -0.086 0.000 0.295 148 V C 0.260 176.399 176.094 0.075 0.000 1.035 148 V CA -0.728 61.641 62.300 0.115 0.000 0.896 148 V CB 1.929 33.829 31.823 0.130 0.000 0.986 148 V HN 0.151 nan 8.190 nan 0.000 0.447 149 T N 6.425 121.028 114.554 0.082 0.000 2.749 149 T HA 0.574 4.872 4.350 -0.086 0.000 0.287 149 T C -0.218 174.548 174.700 0.110 0.000 0.970 149 T CA -0.227 61.932 62.100 0.097 0.000 0.980 149 T CB 0.506 69.462 68.868 0.146 0.000 0.924 149 T HN 0.332 nan 8.240 nan 0.000 0.456 150 L N 4.040 125.319 121.223 0.093 0.000 2.334 150 L HA 0.587 4.875 4.340 -0.086 0.000 0.277 150 L C -0.319 176.597 176.870 0.077 0.000 1.075 150 L CA -0.886 53.989 54.840 0.057 0.000 0.804 150 L CB 0.871 42.943 42.059 0.021 0.000 1.174 150 L HN 0.370 nan 8.230 nan 0.000 0.438 151 L N 3.155 124.389 121.223 0.017 0.000 2.346 151 L HA 0.554 4.842 4.340 -0.086 0.000 0.276 151 L C -0.204 176.618 176.870 -0.080 0.000 1.006 151 L CA -0.583 54.250 54.840 -0.011 0.000 0.817 151 L CB 2.100 44.129 42.059 -0.050 0.000 1.272 151 L HN 0.561 nan 8.230 nan 0.000 0.421 152 R N 2.561 122.979 120.500 -0.138 0.000 2.215 152 R HA 0.640 4.928 4.340 -0.086 0.000 0.336 152 R C -0.317 175.910 176.300 -0.123 0.000 0.996 152 R CA -0.387 55.547 56.100 -0.276 0.000 0.847 152 R CB 1.330 31.183 30.300 -0.745 0.000 1.127 152 R HN 0.775 nan 8.270 nan 0.000 0.465 153 A N 3.421 126.177 122.820 -0.107 0.000 2.425 153 A HA 0.461 4.729 4.320 -0.086 0.000 0.242 153 A C 0.076 177.649 177.584 -0.018 0.000 1.077 153 A CA -0.036 51.959 52.037 -0.070 0.000 0.781 153 A CB 0.489 19.401 19.000 -0.146 0.000 1.020 153 A HN 0.905 nan 8.150 nan 0.000 0.494 154 A N 1.508 124.340 122.820 0.021 0.000 2.351 154 A HA 0.468 4.736 4.320 -0.086 0.000 0.257 154 A C 0.365 177.933 177.584 -0.027 0.000 1.087 154 A CA -0.476 51.595 52.037 0.055 0.000 0.798 154 A CB 0.042 19.060 19.000 0.031 0.000 1.033 154 A HN 0.809 nan 8.150 nan 0.000 0.488 155 E N 0.454 120.657 120.200 0.004 0.000 2.465 155 E HA 0.247 4.545 4.350 -0.086 0.000 0.260 155 E C 1.208 177.794 176.600 -0.023 0.000 0.980 155 E CA 1.499 57.887 56.400 -0.019 0.000 0.927 155 E CB 0.295 30.001 29.700 0.011 0.000 0.934 155 E HN 1.425 nan 8.360 nan 0.000 0.459 156 G N 2.955 111.739 108.800 -0.027 0.000 2.162 156 G HA2 -0.357 3.551 3.960 -0.086 0.000 0.260 156 G HA3 -0.357 3.551 3.960 -0.086 0.000 0.260 156 G C 0.751 175.643 174.900 -0.013 0.000 0.976 156 G CA 0.235 45.343 45.100 0.013 0.000 0.655 156 G HN 0.546 nan 8.290 nan 0.000 0.533 157 L N -2.616 118.550 121.223 -0.094 0.000 6.328 157 L HA -0.404 3.885 4.340 -0.086 0.000 0.053 157 L C 2.644 179.437 176.870 -0.128 0.000 2.032 157 L CA 2.524 57.269 54.840 -0.158 0.000 1.701 157 L CB -1.674 40.221 42.059 -0.272 0.000 2.706 157 L HN 1.013 nan 8.230 nan 0.000 1.012 158 V N -2.048 117.746 119.914 -0.201 0.000 3.140 158 V HA -0.206 3.862 4.120 -0.086 0.000 0.269 158 V C 2.135 178.209 176.094 -0.034 0.000 1.149 158 V CA 2.333 64.555 62.300 -0.130 0.000 1.162 158 V CB -0.895 30.820 31.823 -0.179 0.000 0.756 158 V HN 0.702 nan 8.190 nan 0.000 0.523 159 K N 1.027 121.433 120.400 0.009 0.000 2.167 159 K HA -0.049 4.220 4.320 -0.086 0.000 0.203 159 K C 1.679 178.290 176.600 0.019 0.000 1.052 159 K CA 1.763 58.081 56.287 0.053 0.000 0.956 159 K CB -0.068 32.489 32.500 0.095 0.000 0.735 159 K HN 0.710 nan 8.250 nan 0.000 0.451 160 N N -0.782 117.917 118.700 -0.000 0.000 2.273 160 N HA 0.047 4.735 4.740 -0.086 0.000 0.192 160 N C -0.333 175.165 175.510 -0.020 0.000 1.132 160 N CA -0.186 52.860 53.050 -0.008 0.000 0.887 160 N CB 0.887 39.371 38.487 -0.006 0.000 1.048 160 N HN -0.104 nan 8.380 nan 0.000 0.490 161 R N 1.062 121.543 120.500 -0.032 0.000 2.522 161 R HA 0.190 4.478 4.340 -0.086 0.000 0.283 161 R C -1.694 174.572 176.300 -0.058 0.000 1.074 161 R CA -0.398 55.678 56.100 -0.040 0.000 0.925 161 R CB 1.093 31.371 30.300 -0.037 0.000 1.205 161 R HN -0.081 nan 8.270 nan 0.000 0.436 162 Q N 1.750 121.515 119.800 -0.058 0.000 2.824 162 Q HA 0.361 4.649 4.340 -0.086 0.000 0.371 162 Q C -0.049 175.895 176.000 -0.092 0.000 1.071 162 Q CA -0.346 55.416 55.803 -0.068 0.000 1.064 162 Q CB 1.871 30.580 28.738 -0.049 0.000 1.332 162 Q HN 0.693 nan 8.270 nan 0.000 0.445 163 G N -1.550 107.182 108.800 -0.114 0.000 2.552 163 G HA2 0.230 4.139 3.960 -0.086 0.000 0.324 163 G HA3 0.230 4.139 3.960 -0.086 0.000 0.324 163 G C -0.060 174.787 174.900 -0.088 0.000 1.217 163 G CA -0.588 44.404 45.100 -0.179 0.000 0.989 163 G HN 0.558 nan 8.290 nan 0.000 0.490 164 H N -0.710 118.244 119.070 -0.193 0.000 2.353 164 H HA -0.153 4.356 4.556 -0.078 0.000 0.298 164 H C 2.726 177.963 175.328 -0.151 0.000 1.103 164 H CA 1.656 57.602 56.048 -0.170 0.000 1.293 164 H CB 0.157 29.811 29.762 -0.178 0.000 1.372 164 H HN 0.450 nan 8.280 nan 0.000 0.501 165 T N 0.617 115.147 114.554 -0.041 0.000 2.684 165 T HA -0.159 4.139 4.350 -0.086 0.000 0.267 165 T C 1.772 176.422 174.700 -0.083 0.000 1.036 165 T CA 1.748 63.805 62.100 -0.073 0.000 1.148 165 T CB -0.146 68.665 68.868 -0.095 0.000 0.863 165 T HN 0.397 nan 8.240 nan 0.000 0.436 166 E N 0.623 120.765 120.200 -0.096 0.000 2.076 166 E HA 0.133 4.431 4.350 -0.086 0.000 0.190 166 E C 2.231 178.740 176.600 -0.151 0.000 0.979 166 E CA 0.694 57.016 56.400 -0.130 0.000 0.807 166 E CB -0.287 29.334 29.700 -0.132 0.000 0.761 166 E HN 0.474 nan 8.360 nan 0.000 0.454 167 M N 0.379 119.910 119.600 -0.116 0.000 2.117 167 M HA -0.142 4.287 4.480 -0.086 0.000 0.262 167 M C 2.359 178.597 176.300 -0.104 0.000 1.065 167 M CA 1.991 57.222 55.300 -0.115 0.000 1.114 167 M CB -0.765 31.787 32.600 -0.079 0.000 1.361 167 M HN 0.231 nan 8.290 nan 0.000 0.408 168 T N -1.772 112.731 114.554 -0.085 0.000 2.857 168 T HA -0.034 4.265 4.350 -0.086 0.000 0.266 168 T C 1.763 176.426 174.700 -0.061 0.000 1.048 168 T CA 1.076 63.133 62.100 -0.072 0.000 1.139 168 T CB -0.848 67.978 68.868 -0.069 0.000 0.874 168 T HN 0.169 nan 8.240 nan 0.000 0.455 169 V N 2.237 122.109 119.914 -0.071 0.000 2.358 169 V HA -0.030 4.039 4.120 -0.086 0.000 0.246 169 V C 3.279 179.348 176.094 -0.041 0.000 1.047 169 V CA 1.516 63.788 62.300 -0.047 0.000 1.035 169 V CB -1.435 30.349 31.823 -0.065 0.000 0.658 169 V HN 0.673 nan 8.190 nan 0.000 0.452 170 A N -0.441 122.302 122.820 -0.129 0.000 1.917 170 A HA -0.247 4.021 4.320 -0.086 0.000 0.219 170 A C 2.274 179.854 177.584 -0.007 0.000 1.182 170 A CA 2.117 54.039 52.037 -0.192 0.000 0.633 170 A CB -0.619 18.082 19.000 -0.499 0.000 0.819 170 A HN 0.489 nan 8.150 nan 0.000 0.448 171 L N -0.944 120.270 121.223 -0.014 0.000 2.012 171 L HA -0.236 4.053 4.340 -0.086 0.000 0.210 171 L C 3.088 179.987 176.870 0.048 0.000 1.073 171 L CA 1.288 56.143 54.840 0.024 0.000 0.748 171 L CB -0.476 41.576 42.059 -0.012 0.000 0.891 171 L HN 0.465 nan 8.230 nan 0.000 0.431 172 A N -0.831 122.008 122.820 0.032 0.000 1.986 172 A HA -0.283 3.986 4.320 -0.086 0.000 0.220 172 A C 2.129 179.752 177.584 0.064 0.000 1.171 172 A CA 1.952 54.012 52.037 0.039 0.000 0.640 172 A CB -0.492 18.519 19.000 0.018 0.000 0.811 172 A HN 0.518 nan 8.150 nan 0.000 0.451 173 E N -0.772 119.488 120.200 0.100 0.000 2.015 173 E HA -0.157 4.141 4.350 -0.086 0.000 0.191 173 E C 1.795 178.477 176.600 0.135 0.000 0.991 173 E CA 1.108 57.588 56.400 0.133 0.000 0.802 173 E CB -0.178 29.657 29.700 0.226 0.000 0.759 173 E HN 0.431 nan 8.360 nan 0.000 0.447 174 L N 0.587 121.914 121.223 0.173 0.000 2.129 174 L HA -0.179 4.110 4.340 -0.086 0.000 0.212 174 L C 2.172 179.109 176.870 0.112 0.000 1.087 174 L CA 1.795 56.736 54.840 0.168 0.000 0.757 174 L CB -0.816 41.370 42.059 0.212 0.000 0.896 174 L HN 0.114 nan 8.230 nan 0.000 0.434 175 A N -1.512 121.361 122.820 0.088 0.000 2.235 175 A HA -0.030 4.239 4.320 -0.086 0.000 0.208 175 A C 0.886 178.513 177.584 0.073 0.000 1.172 175 A CA 0.187 52.268 52.037 0.073 0.000 0.786 175 A CB -0.569 18.473 19.000 0.070 0.000 0.804 175 A HN 0.551 nan 8.150 nan 0.000 0.479 176 N N -0.811 117.929 118.700 0.067 0.000 2.725 176 N HA -0.135 4.553 4.740 -0.086 0.000 0.251 176 N C -0.634 174.901 175.510 0.042 0.000 1.031 176 N CA 1.093 54.173 53.050 0.051 0.000 0.720 176 N CB -1.123 37.394 38.487 0.049 0.000 0.930 176 N HN 0.558 nan 8.380 nan 0.000 0.543 177 L N -0.909 120.333 121.223 0.032 0.000 2.256 177 L HA 0.543 4.832 4.340 -0.086 0.000 0.261 177 L C 0.724 177.574 176.870 -0.034 0.000 1.022 177 L CA -1.194 53.646 54.840 -0.000 0.000 0.828 177 L CB 1.258 43.320 42.059 0.006 0.000 1.374 177 L HN -0.261 nan 8.230 nan 0.000 0.436 178 V N 2.558 122.424 119.914 -0.080 0.000 2.493 178 V HA 0.028 4.097 4.120 -0.086 0.000 0.292 178 V C -1.656 174.403 176.094 -0.058 0.000 1.016 178 V CA -0.749 61.504 62.300 -0.079 0.000 1.097 178 V CB 0.169 31.925 31.823 -0.111 0.000 0.947 178 V HN 0.601 nan 8.190 nan 0.000 0.479 179 P HA 0.136 nan 4.420 nan 0.000 0.238 179 P C -0.407 176.904 177.300 0.018 0.000 1.649 179 P CA 0.596 63.707 63.100 0.019 0.000 0.960 179 P CB -0.297 31.437 31.700 0.057 0.000 1.911 180 I N 0.986 121.541 120.570 -0.025 0.000 2.478 180 I HA 0.286 4.404 4.170 -0.086 0.000 0.287 180 I C 0.372 176.460 176.117 -0.048 0.000 1.042 180 I CA -0.531 60.746 61.300 -0.037 0.000 1.067 180 I CB 2.607 40.573 38.000 -0.057 0.000 1.233 180 I HN -0.019 nan 8.210 nan 0.000 0.431 181 T N 0.590 115.120 114.554 -0.041 0.000 2.916 181 T HA 0.591 4.890 4.350 -0.086 0.000 0.292 181 T C -0.414 174.262 174.700 -0.039 0.000 1.055 181 T CA -0.710 61.364 62.100 -0.044 0.000 1.009 181 T CB 2.109 70.952 68.868 -0.043 0.000 1.118 181 T HN 0.373 nan 8.240 nan 0.000 0.497 182 T N 2.776 117.305 114.554 -0.043 0.000 2.786 182 T HA 0.620 4.918 4.350 -0.086 0.000 0.283 182 T C -0.122 174.555 174.700 -0.037 0.000 0.992 182 T CA -0.695 61.387 62.100 -0.029 0.000 0.954 182 T CB 0.111 68.966 68.868 -0.022 0.000 0.934 182 T HN 0.790 nan 8.240 nan 0.000 0.440 183 I N -0.253 120.302 120.570 -0.026 0.000 2.646 183 I HA 0.894 5.012 4.170 -0.086 0.000 0.299 183 I C -0.913 175.194 176.117 -0.017 0.000 1.036 183 I CA -0.919 60.359 61.300 -0.035 0.000 1.074 183 I CB 1.993 39.965 38.000 -0.047 0.000 1.258 183 I HN 0.614 nan 8.210 nan 0.000 0.430 184 C N 4.396 123.678 119.300 -0.030 0.000 2.551 184 C HA 0.466 4.874 4.460 -0.086 0.000 0.332 184 C C -0.191 174.778 174.990 -0.035 0.000 1.139 184 C CA -0.166 58.843 59.018 -0.015 0.000 1.328 184 C CB 1.442 29.176 27.740 -0.011 0.000 1.903 184 C HN 1.002 nan 8.230 nan 0.000 0.459 185 E N 3.746 123.939 120.200 -0.012 0.000 2.354 185 E HA 0.395 4.694 4.350 -0.086 0.000 0.269 185 E C -0.413 176.169 176.600 -0.029 0.000 1.036 185 E CA 0.010 56.400 56.400 -0.016 0.000 0.876 185 E CB 0.771 30.488 29.700 0.029 0.000 1.009 185 E HN 0.674 nan 8.360 nan 0.000 0.416 186 M N 4.279 123.853 119.600 -0.043 0.000 2.108 186 M HA 0.257 4.685 4.480 -0.086 0.000 0.354 186 M C -0.650 175.633 176.300 -0.027 0.000 1.229 186 M CA -0.315 54.946 55.300 -0.064 0.000 1.081 186 M CB 0.939 33.477 32.600 -0.103 0.000 1.606 186 M HN 0.296 nan 8.290 nan 0.000 0.467 187 M N 2.035 121.619 119.600 -0.027 0.000 2.363 187 M HA 0.493 4.921 4.480 -0.086 0.000 0.343 187 M C 0.427 176.724 176.300 -0.005 0.000 1.165 187 M CA -0.432 54.865 55.300 -0.004 0.000 1.046 187 M CB 1.266 33.868 32.600 0.003 0.000 1.648 187 M HN 0.764 nan 8.290 nan 0.000 0.452 188 G N 0.892 109.699 108.800 0.010 0.000 2.488 188 G HA2 0.353 4.262 3.960 -0.086 0.000 0.318 188 G HA3 0.353 4.262 3.960 -0.086 0.000 0.318 188 G C 0.119 175.029 174.900 0.016 0.000 1.188 188 G CA -0.479 44.630 45.100 0.014 0.000 0.944 188 G HN 0.714 nan 8.290 nan 0.000 0.495 189 D N -0.212 120.199 120.400 0.019 0.000 2.347 189 D HA -0.080 4.509 4.640 -0.086 0.000 0.215 189 D C 1.450 177.762 176.300 0.019 0.000 0.976 189 D CA 0.715 54.727 54.000 0.019 0.000 0.884 189 D CB 0.276 41.089 40.800 0.021 0.000 0.915 189 D HN 0.581 nan 8.370 nan 0.000 0.526 190 D N -0.331 120.081 120.400 0.020 0.000 2.324 190 D HA 0.040 4.628 4.640 -0.086 0.000 0.235 190 D C 1.528 177.839 176.300 0.019 0.000 1.095 190 D CA 0.629 54.641 54.000 0.019 0.000 0.871 190 D CB -0.066 40.747 40.800 0.021 0.000 0.906 190 D HN 0.202 nan 8.370 nan 0.000 0.522 191 G N -0.129 108.683 108.800 0.019 0.000 2.225 191 G HA2 -0.302 3.607 3.960 -0.086 0.000 0.254 191 G HA3 -0.302 3.607 3.960 -0.086 0.000 0.254 191 G C 0.206 175.119 174.900 0.021 0.000 0.988 191 G CA 0.248 45.359 45.100 0.019 0.000 0.625 191 G HN 0.551 nan 8.290 nan 0.000 0.527 192 N N -0.056 118.658 118.700 0.024 0.000 2.813 192 N HA 0.729 5.418 4.740 -0.086 0.000 0.320 192 N C 0.308 175.835 175.510 0.030 0.000 1.315 192 N CA -0.335 52.731 53.050 0.027 0.000 0.871 192 N CB 0.751 39.256 38.487 0.030 0.000 1.241 192 N HN 0.578 nan 8.380 nan 0.000 0.602 193 A N 0.439 123.281 122.820 0.037 0.000 2.425 193 A HA 0.198 4.466 4.320 -0.086 0.000 0.249 193 A C 0.104 177.718 177.584 0.049 0.000 1.084 193 A CA -0.180 51.882 52.037 0.042 0.000 0.781 193 A CB -0.175 18.857 19.000 0.053 0.000 1.019 193 A HN 0.666 nan 8.150 nan 0.000 0.490 194 M N 3.033 122.656 119.600 0.039 0.000 2.284 194 M HA 0.068 4.496 4.480 -0.086 0.000 0.351 194 M C 0.987 177.332 176.300 0.073 0.000 1.443 194 M CA 0.163 55.487 55.300 0.040 0.000 1.031 194 M CB 0.138 32.745 32.600 0.012 0.000 1.893 194 M HN 0.953 nan 8.290 nan 0.000 0.456 195 S N 4.157 119.895 115.700 0.064 0.000 2.589 195 S HA 0.077 4.496 4.470 -0.086 0.000 0.265 195 S C 0.928 175.555 174.600 0.046 0.000 1.342 195 S CA -0.424 57.818 58.200 0.071 0.000 1.005 195 S CB 1.031 64.255 63.200 0.040 0.000 0.909 195 S HN 0.917 nan 8.310 nan 0.000 0.555 196 K N 1.685 122.073 120.400 -0.021 0.000 2.063 196 K HA -0.233 4.035 4.320 -0.086 0.000 0.208 196 K C 1.825 178.352 176.600 -0.121 0.000 1.048 196 K CA 2.042 58.203 56.287 -0.210 0.000 0.928 196 K CB -0.572 31.578 32.500 -0.583 0.000 0.713 196 K HN 0.787 nan 8.250 nan 0.000 0.442 197 N N 0.218 118.864 118.700 -0.090 0.000 2.104 197 N HA -0.171 4.517 4.740 -0.086 0.000 0.190 197 N C 1.515 176.994 175.510 -0.052 0.000 1.024 197 N CA 1.548 54.550 53.050 -0.079 0.000 0.853 197 N CB 0.014 38.472 38.487 -0.048 0.000 1.008 197 N HN 0.325 nan 8.380 nan 0.000 0.424 198 E N -0.366 119.830 120.200 -0.007 0.000 2.152 198 E HA -0.105 4.193 4.350 -0.086 0.000 0.192 198 E C 2.099 178.743 176.600 0.074 0.000 0.983 198 E CA 1.396 57.816 56.400 0.032 0.000 0.818 198 E CB 0.035 29.761 29.700 0.044 0.000 0.758 198 E HN 0.545 nan 8.360 nan 0.000 0.467 199 T N -0.028 114.572 114.554 0.077 0.000 2.857 199 T HA -0.125 4.173 4.350 -0.086 0.000 0.266 199 T C 1.889 176.663 174.700 0.124 0.000 1.048 199 T CA 1.117 63.322 62.100 0.176 0.000 1.139 199 T CB -0.066 68.962 68.868 0.266 0.000 0.874 199 T HN -0.104 nan 8.240 nan 0.000 0.455 200 K N 1.599 121.886 120.400 -0.189 0.000 2.032 200 K HA 0.014 4.282 4.320 -0.086 0.000 0.209 200 K C 2.552 179.019 176.600 -0.223 0.000 1.048 200 K CA 1.409 57.334 56.287 -0.604 0.000 0.927 200 K CB -0.455 31.661 32.500 -0.640 0.000 0.712 200 K HN 0.365 nan 8.250 nan 0.000 0.441 201 R N -1.248 119.197 120.500 -0.093 0.000 2.120 201 R HA -0.168 4.121 4.340 -0.086 0.000 0.234 201 R C 2.142 178.470 176.300 0.047 0.000 1.123 201 R CA 1.527 57.609 56.100 -0.030 0.000 0.975 201 R CB -0.388 29.910 30.300 -0.005 0.000 0.866 201 R HN 0.390 nan 8.270 nan 0.000 0.446 202 Y N -0.004 120.311 120.300 0.025 0.000 2.220 202 Y HA -0.031 4.469 4.550 -0.084 0.000 0.291 202 Y C 2.055 178.071 175.900 0.193 0.000 1.129 202 Y CA 1.350 59.533 58.100 0.139 0.000 1.161 202 Y CB -0.311 38.220 38.460 0.118 0.000 0.997 202 Y HN 0.127 nan 8.280 nan 0.000 0.522 203 A N 0.418 123.369 122.820 0.219 0.000 1.933 203 A HA -0.174 4.095 4.320 -0.086 0.000 0.218 203 A C 2.099 179.697 177.584 0.023 0.000 1.175 203 A CA 1.867 53.999 52.037 0.158 0.000 0.628 203 A CB -0.539 18.600 19.000 0.231 0.000 0.814 203 A HN 0.564 nan 8.150 nan 0.000 0.444 204 E N -0.137 120.038 120.200 -0.040 0.000 2.015 204 E HA -0.205 4.093 4.350 -0.086 0.000 0.191 204 E C 2.056 178.587 176.600 -0.116 0.000 0.991 204 E CA 1.392 57.748 56.400 -0.073 0.000 0.802 204 E CB -0.406 29.241 29.700 -0.088 0.000 0.759 204 E HN 0.740 nan 8.360 nan 0.000 0.447 205 K N 0.541 120.832 120.400 -0.182 0.000 2.160 205 K HA -0.182 4.086 4.320 -0.086 0.000 0.206 205 K C 1.486 177.802 176.600 -0.472 0.000 1.047 205 K CA 1.379 57.467 56.287 -0.331 0.000 0.930 205 K CB -0.043 32.200 32.500 -0.428 0.000 0.720 205 K HN 0.260 nan 8.250 nan 0.000 0.450 206 H N 0.277 119.191 119.070 -0.260 0.000 2.586 206 H HA 0.131 4.636 4.556 -0.086 0.000 0.273 206 H C -0.300 174.962 175.328 -0.110 0.000 0.997 206 H CA -0.020 55.899 56.048 -0.215 0.000 1.177 206 H CB 0.293 29.849 29.762 -0.343 0.000 1.471 206 H HN 0.263 nan 8.280 nan 0.000 0.538 207 N N 1.327 120.019 118.700 -0.013 0.000 2.671 207 N HA -0.175 4.514 4.740 -0.086 0.000 0.261 207 N C -0.754 174.781 175.510 0.042 0.000 1.053 207 N CA 0.526 53.579 53.050 0.005 0.000 0.732 207 N CB -1.406 37.076 38.487 -0.008 0.000 0.887 207 N HN 0.375 nan 8.380 nan 0.000 0.546 208 L N 0.315 121.579 121.223 0.067 0.000 2.354 208 L HA 0.572 4.861 4.340 -0.086 0.000 0.264 208 L C 0.681 177.615 176.870 0.108 0.000 1.008 208 L CA -1.236 53.658 54.840 0.091 0.000 0.819 208 L CB 1.197 43.331 42.059 0.124 0.000 1.339 208 L HN -0.086 nan 8.230 nan 0.000 0.420 209 I N 1.368 121.992 120.570 0.091 0.000 2.692 209 I HA -0.071 4.048 4.170 -0.086 0.000 0.284 209 I C -0.500 175.710 176.117 0.154 0.000 1.159 209 I CA 0.668 62.026 61.300 0.096 0.000 1.423 209 I CB -0.079 37.948 38.000 0.045 0.000 1.380 209 I HN 0.330 nan 8.210 nan 0.000 0.580 210 Y N 6.934 127.246 120.300 0.020 0.000 2.686 210 Y HA 0.512 5.010 4.550 -0.085 0.000 0.331 210 Y C -0.813 175.099 175.900 0.021 0.000 0.996 210 Y CA -0.552 57.564 58.100 0.027 0.000 1.293 210 Y CB 0.647 39.121 38.460 0.024 0.000 1.092 210 Y HN 0.423 nan 8.280 nan 0.000 0.524 211 L N 3.909 125.017 121.223 -0.192 0.000 2.334 211 L HA 0.448 4.736 4.340 -0.086 0.000 0.277 211 L C 0.285 177.026 176.870 -0.214 0.000 1.075 211 L CA -0.427 54.325 54.840 -0.146 0.000 0.804 211 L CB 1.457 43.455 42.059 -0.101 0.000 1.174 211 L HN 0.537 nan 8.230 nan 0.000 0.438 212 S N 1.866 117.511 115.700 -0.092 0.000 2.610 212 S HA 0.328 4.747 4.470 -0.086 0.000 0.273 212 S C 1.087 175.667 174.600 -0.033 0.000 1.274 212 S CA -0.017 58.162 58.200 -0.035 0.000 1.023 212 S CB 1.650 64.874 63.200 0.041 0.000 0.962 212 S HN 0.814 nan 8.310 nan 0.000 0.523 213 G N 2.185 110.970 108.800 -0.025 0.000 2.433 213 G HA2 -0.193 3.715 3.960 -0.086 0.000 0.216 213 G HA3 -0.193 3.715 3.960 -0.086 0.000 0.216 213 G C 1.146 176.040 174.900 -0.010 0.000 1.186 213 G CA 1.048 46.123 45.100 -0.042 0.000 0.779 213 G HN 0.931 nan 8.290 nan 0.000 0.543 214 E N 0.517 120.724 120.200 0.012 0.000 2.268 214 E HA -0.044 4.254 4.350 -0.086 0.000 0.195 214 E C 1.969 178.598 176.600 0.049 0.000 0.995 214 E CA 1.052 57.470 56.400 0.029 0.000 0.836 214 E CB -0.288 29.433 29.700 0.036 0.000 0.763 214 E HN 0.564 nan 8.360 nan 0.000 0.491 215 E N 1.091 121.318 120.200 0.046 0.000 2.077 215 E HA -0.142 4.156 4.350 -0.086 0.000 0.193 215 E C 2.196 178.847 176.600 0.086 0.000 0.989 215 E CA 1.311 57.749 56.400 0.063 0.000 0.800 215 E CB -0.170 29.553 29.700 0.039 0.000 0.746 215 E HN 0.407 nan 8.360 nan 0.000 0.452 216 I N 1.068 121.668 120.570 0.049 0.000 2.226 216 I HA -0.272 3.846 4.170 -0.086 0.000 0.245 216 I C 2.372 178.570 176.117 0.135 0.000 1.100 216 I CA 1.078 62.417 61.300 0.064 0.000 1.374 216 I CB -0.367 37.633 38.000 -0.001 0.000 1.057 216 I HN 0.097 nan 8.210 nan 0.000 0.413 217 I N 0.900 121.525 120.570 0.092 0.000 2.163 217 I HA -0.274 3.844 4.170 -0.086 0.000 0.240 217 I C 2.110 178.330 176.117 0.172 0.000 1.081 217 I CA 1.795 63.163 61.300 0.113 0.000 1.353 217 I CB -0.764 37.269 38.000 0.055 0.000 1.054 217 I HN 0.268 nan 8.210 nan 0.000 0.407 218 N N 0.078 118.859 118.700 0.136 0.000 2.094 218 N HA -0.279 4.409 4.740 -0.086 0.000 0.191 218 N C 1.959 177.559 175.510 0.149 0.000 1.023 218 N CA 1.372 54.494 53.050 0.121 0.000 0.857 218 N CB -0.253 38.295 38.487 0.102 0.000 1.013 218 N HN 0.322 nan 8.380 nan 0.000 0.426 219 Y N 0.133 120.480 120.300 0.078 0.000 2.439 219 Y HA -0.063 4.435 4.550 -0.087 0.000 0.292 219 Y C 0.802 176.761 175.900 0.098 0.000 1.130 219 Y CA 0.637 58.780 58.100 0.072 0.000 1.254 219 Y CB -0.063 38.439 38.460 0.070 0.000 1.000 219 Y HN 0.065 nan 8.280 nan 0.000 0.554 220 Y N 0.000 120.379 120.300 0.132 0.000 2.660 220 Y HA 0.000 4.499 4.550 -0.084 0.000 0.201 220 Y CA 0.000 58.142 58.100 0.069 0.000 1.940 220 Y CB 0.000 38.508 38.460 0.081 0.000 1.050 220 Y HN 0.000 nan 8.280 nan 0.000 0.758