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 2nn6_1_I DATA FIRST_RESID 6 DATA SEQUENCE RYCIPGERLC NLEEGSPGSG TYTRHGYIFS SLAGCLMKSS ENGALPVVSV DATA SEQUENCE VRETESQLLP DVGAIVTCKV SSINSRFAKV HILYVGSMPL KNSFRGTIRK DATA SEQUENCE EDVRATEKDK VEIYKSFRPG DIVLAKVISL GDAQSNYLLT TAENELGVVV DATA SEQUENCE AHSESGIQMV PISWCEMQCP KTHTKEFRKV 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.454 176.300 0.257 0.000 0.893 6 R CA 0.000 56.212 56.100 0.186 0.000 0.921 6 R CB 0.000 30.391 30.300 0.152 0.000 0.687 7 Y N -0.810 119.497 120.300 0.012 0.000 2.581 7 Y HA 0.692 5.242 4.550 -0.000 0.000 0.345 7 Y C 0.135 176.046 175.900 0.019 0.000 1.036 7 Y CA -1.508 56.601 58.100 0.015 0.000 1.042 7 Y CB 1.932 40.400 38.460 0.013 0.000 1.289 7 Y HN 0.253 nan 8.280 nan 0.000 0.471 8 C N 1.420 120.793 119.300 0.122 0.000 2.994 8 C HA 0.881 5.341 4.460 -0.000 0.000 0.305 8 C C -1.067 173.980 174.990 0.095 0.000 1.251 8 C CA -1.063 58.009 59.018 0.090 0.000 1.478 8 C CB 0.799 28.568 27.740 0.048 0.000 1.922 8 C HN 0.810 nan 8.230 nan 0.000 0.472 9 I N 2.282 122.908 120.570 0.093 0.000 2.569 9 I HA 0.660 4.830 4.170 -0.000 0.000 0.296 9 I C -2.230 173.946 176.117 0.099 0.000 1.028 9 I CA -2.768 58.585 61.300 0.089 0.000 1.082 9 I CB 2.360 40.409 38.000 0.082 0.000 1.264 9 I HN 0.646 nan 8.210 nan 0.000 0.429 10 P HA 0.199 nan 4.420 nan 0.000 0.235 10 P C 0.234 177.636 177.300 0.171 0.000 1.720 10 P CA 0.400 63.575 63.100 0.125 0.000 1.003 10 P CB -0.438 31.295 31.700 0.056 0.000 1.968 11 G N 0.439 109.352 108.800 0.189 0.000 4.406 11 G HA2 0.006 3.966 3.960 -0.000 0.000 0.212 11 G HA3 0.006 3.966 3.960 -0.000 0.000 0.212 11 G C -0.289 174.706 174.900 0.159 0.000 0.941 11 G CA -0.273 44.944 45.100 0.196 0.000 0.821 11 G HN 0.309 nan 8.290 nan 0.000 0.429 12 E N 0.335 120.615 120.200 0.133 0.000 2.277 12 E HA 0.630 4.980 4.350 -0.000 0.000 0.266 12 E C -0.384 176.227 176.600 0.019 0.000 0.901 12 E CA -1.022 55.415 56.400 0.061 0.000 0.782 12 E CB 2.089 31.818 29.700 0.049 0.000 1.228 12 E HN 0.374 nan 8.360 nan 0.000 0.424 13 R N 2.368 122.821 120.500 -0.077 0.000 2.740 13 R HA 0.537 4.877 4.340 -0.000 0.000 0.282 13 R C -0.564 175.686 176.300 -0.083 0.000 0.969 13 R CA -0.638 55.364 56.100 -0.163 0.000 0.918 13 R CB 1.049 31.089 30.300 -0.433 0.000 1.175 13 R HN 0.501 nan 8.270 nan 0.000 0.464 14 L N 0.577 121.772 121.223 -0.047 0.000 2.924 14 L HA 0.316 4.656 4.340 -0.000 0.000 0.172 14 L C 1.156 178.036 176.870 0.016 0.000 1.292 14 L CA -0.227 54.608 54.840 -0.009 0.000 0.870 14 L CB -0.250 41.809 42.059 0.000 0.000 1.305 14 L HN 0.764 nan 8.230 nan 0.000 0.535 15 C N -0.527 118.774 119.300 0.002 0.000 2.451 15 C HA 0.497 4.957 4.460 -0.000 0.000 0.102 15 C C -0.602 174.341 174.990 -0.079 0.000 2.708 15 C CA -0.200 58.807 59.018 -0.017 0.000 1.944 15 C CB 0.801 28.522 27.740 -0.031 0.000 2.859 15 C HN 0.814 nan 8.230 nan 0.000 0.331 16 N N -0.918 117.698 118.700 -0.139 0.000 3.465 16 N HA 0.106 4.846 4.740 -0.000 0.000 0.244 16 N C -0.372 175.047 175.510 -0.151 0.000 1.454 16 N CA -0.611 52.300 53.050 -0.231 0.000 0.865 16 N CB 0.506 38.641 38.487 -0.586 0.000 1.439 16 N HN 0.444 nan 8.380 nan 0.000 0.480 17 L N 0.208 121.346 121.223 -0.141 0.000 2.563 17 L HA -0.101 4.239 4.340 -0.000 0.000 0.230 17 L C 0.095 176.917 176.870 -0.080 0.000 1.162 17 L CA 1.643 56.433 54.840 -0.083 0.000 0.812 17 L CB -0.878 41.141 42.059 -0.065 0.000 0.935 17 L HN 0.558 nan 8.230 nan 0.000 0.451 18 E N -0.127 120.008 120.200 -0.109 0.000 2.490 18 E HA 0.197 4.547 4.350 -0.000 0.000 0.232 18 E C 0.324 176.883 176.600 -0.068 0.000 1.091 18 E CA 0.035 56.385 56.400 -0.084 0.000 1.050 18 E CB 0.334 29.974 29.700 -0.099 0.000 1.342 18 E HN 0.591 nan 8.360 nan 0.000 0.454 19 E N 0.363 120.533 120.200 -0.050 0.000 1.304 19 E HA -0.025 4.325 4.350 -0.000 0.000 0.219 19 E C -0.218 176.366 176.600 -0.027 0.000 1.059 19 E CA 0.611 56.989 56.400 -0.036 0.000 1.157 19 E CB -0.644 29.033 29.700 -0.038 0.000 4.652 19 E HN 0.422 nan 8.360 nan 0.000 0.696 20 G N 0.512 109.295 108.800 -0.028 0.000 2.623 20 G HA2 0.544 4.504 3.960 -0.000 0.000 0.290 20 G HA3 0.544 4.504 3.960 -0.000 0.000 0.290 20 G C -1.213 173.680 174.900 -0.012 0.000 1.437 20 G CA 0.051 45.141 45.100 -0.017 0.000 0.798 20 G HN 0.334 nan 8.290 nan 0.000 0.488 21 S N 0.335 116.033 115.700 -0.003 0.000 2.566 21 S HA 0.913 5.383 4.470 -0.000 0.000 0.298 21 S C -3.140 171.467 174.600 0.012 0.000 1.083 21 S CA -1.446 56.758 58.200 0.006 0.000 0.978 21 S CB 3.217 66.420 63.200 0.005 0.000 1.073 21 S HN 0.640 nan 8.310 nan 0.000 0.491 22 P HA 0.496 nan 4.420 nan 0.000 0.305 22 P C 0.184 177.499 177.300 0.025 0.000 1.390 22 P CA -0.589 62.527 63.100 0.026 0.000 1.054 22 P CB 2.088 33.812 31.700 0.041 0.000 1.335 23 G N 0.719 109.529 108.800 0.017 0.000 2.645 23 G HA2 0.029 3.989 3.960 -0.000 0.000 0.207 23 G HA3 0.029 3.989 3.960 -0.000 0.000 0.207 23 G C 0.528 175.435 174.900 0.013 0.000 1.145 23 G CA 0.321 45.428 45.100 0.012 0.000 0.831 23 G HN 0.598 nan 8.290 nan 0.000 0.563 24 S N -0.327 115.380 115.700 0.011 0.000 2.646 24 S HA 0.476 4.946 4.470 -0.000 0.000 0.276 24 S C 0.941 175.554 174.600 0.021 0.000 1.222 24 S CA 0.463 58.668 58.200 0.008 0.000 1.014 24 S CB 0.578 63.776 63.200 -0.002 0.000 0.991 24 S HN 1.407 nan 8.310 nan 0.000 0.533 25 G N 3.060 111.872 108.800 0.019 0.000 2.196 25 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.261 25 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.261 25 G C 0.109 175.054 174.900 0.075 0.000 0.832 25 G CA 0.726 45.849 45.100 0.038 0.000 1.246 25 G HN 1.231 nan 8.290 nan 0.000 0.383 26 T N -0.519 114.085 114.554 0.083 0.000 2.807 26 T HA 0.653 5.003 4.350 -0.000 0.000 0.279 26 T C -0.717 174.111 174.700 0.213 0.000 0.993 26 T CA -0.980 61.196 62.100 0.126 0.000 0.970 26 T CB 2.123 71.041 68.868 0.084 0.000 0.950 26 T HN 0.992 nan 8.240 nan 0.000 0.441 27 Y N 1.862 122.215 120.300 0.089 0.000 2.298 27 Y HA 0.438 4.988 4.550 -0.000 0.000 0.322 27 Y C -1.403 174.607 175.900 0.182 0.000 1.138 27 Y CA -0.766 57.389 58.100 0.091 0.000 1.127 27 Y CB 1.651 40.175 38.460 0.107 0.000 1.178 27 Y HN 0.881 nan 8.280 nan 0.000 0.428 28 T N 6.472 121.115 114.554 0.147 0.000 2.916 28 T HA 0.591 4.941 4.350 -0.000 0.000 0.298 28 T C -1.192 173.438 174.700 -0.115 0.000 1.031 28 T CA -0.948 61.198 62.100 0.076 0.000 0.993 28 T CB 1.498 70.430 68.868 0.107 0.000 1.045 28 T HN 0.417 nan 8.240 nan 0.000 0.454 29 R N 1.888 122.341 120.500 -0.078 0.000 2.515 29 R HA 0.301 4.641 4.340 -0.000 0.000 0.291 29 R C -0.274 176.063 176.300 0.062 0.000 1.046 29 R CA -0.646 55.314 56.100 -0.233 0.000 0.914 29 R CB 0.761 30.742 30.300 -0.531 0.000 1.191 29 R HN 0.927 nan 8.270 nan 0.000 0.435 30 H N 1.021 120.143 119.070 0.086 0.000 2.861 30 H HA -0.248 4.308 4.556 -0.000 0.000 0.289 30 H C 0.989 176.387 175.328 0.117 0.000 1.176 30 H CA 1.579 57.689 56.048 0.103 0.000 1.146 30 H CB -0.970 28.866 29.762 0.123 0.000 1.330 30 H HN 1.096 nan 8.280 nan 0.000 0.379 31 G N -1.769 107.125 108.800 0.156 0.000 2.232 31 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.226 31 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.226 31 G C 0.076 174.922 174.900 -0.091 0.000 0.996 31 G CA 0.270 45.388 45.100 0.028 0.000 0.626 31 G HN 0.470 nan 8.290 nan 0.000 0.509 32 Y N -0.056 120.294 120.300 0.083 0.000 2.418 32 Y HA 0.739 5.289 4.550 -0.000 0.000 0.327 32 Y C 1.084 176.884 175.900 -0.168 0.000 1.309 32 Y CA -0.602 57.422 58.100 -0.127 0.000 1.423 32 Y CB 0.891 39.127 38.460 -0.373 0.000 1.423 32 Y HN 0.064 nan 8.280 nan 0.000 0.532 33 I N 2.214 122.701 120.570 -0.138 0.000 2.354 33 I HA 0.237 4.407 4.170 -0.000 0.000 0.286 33 I C -1.422 174.555 176.117 -0.234 0.000 1.007 33 I CA -0.286 60.966 61.300 -0.080 0.000 1.167 33 I CB 0.433 38.419 38.000 -0.024 0.000 1.320 33 I HN 0.275 nan 8.210 nan 0.000 0.458 34 F N 3.259 123.204 119.950 -0.008 0.000 2.538 34 F HA 0.428 4.955 4.527 -0.000 0.000 0.325 34 F C 0.623 176.522 175.800 0.166 0.000 1.066 34 F CA -1.068 56.934 58.000 0.004 0.000 0.946 34 F CB 1.753 40.575 39.000 -0.297 0.000 1.199 34 F HN 0.213 nan 8.300 nan 0.000 0.473 35 S N 0.604 116.539 115.700 0.392 0.000 2.420 35 S HA 0.299 4.769 4.470 -0.000 0.000 0.313 35 S C 0.846 175.611 174.600 0.275 0.000 1.079 35 S CA -0.205 58.163 58.200 0.279 0.000 1.104 35 S CB 0.362 63.657 63.200 0.158 0.000 0.969 35 S HN 0.759 nan 8.310 nan 0.000 0.471 36 S N 6.584 122.411 115.700 0.212 0.000 2.349 36 S HA -0.034 4.436 4.470 -0.000 0.000 0.216 36 S C 1.307 175.894 174.600 -0.023 0.000 1.033 36 S CA 0.346 58.533 58.200 -0.023 0.000 1.021 36 S CB -1.038 62.142 63.200 -0.034 0.000 0.968 36 S HN 0.693 nan 8.310 nan 0.000 0.426 37 L N 1.650 122.876 121.223 0.005 0.000 2.356 37 L HA 0.346 4.686 4.340 -0.000 0.000 0.241 37 L C 0.360 177.237 176.870 0.012 0.000 1.242 37 L CA 0.243 55.081 54.840 -0.002 0.000 0.820 37 L CB -0.035 42.023 42.059 -0.001 0.000 1.124 37 L HN 0.667 nan 8.230 nan 0.000 0.584 38 A N -0.603 122.220 122.820 0.006 0.000 2.480 38 A HA 0.589 4.909 4.320 -0.000 0.000 0.289 38 A C -0.054 177.537 177.584 0.011 0.000 1.044 38 A CA 0.320 52.369 52.037 0.020 0.000 0.761 38 A CB 1.414 20.429 19.000 0.026 0.000 1.289 38 A HN 0.876 nan 8.150 nan 0.000 0.401 39 G N -0.292 108.512 108.800 0.006 0.000 4.373 39 G HA2 0.335 4.295 3.960 -0.000 0.000 0.195 39 G HA3 0.335 4.295 3.960 -0.000 0.000 0.195 39 G C 0.077 174.841 174.900 -0.227 0.000 1.377 39 G CA 0.781 45.867 45.100 -0.024 0.000 0.858 39 G HN 2.090 nan 8.290 nan 0.000 0.307 40 C N 0.329 119.456 119.300 -0.289 0.000 3.239 40 C HA 0.830 5.290 4.460 -0.000 0.000 0.317 40 C C -1.663 173.182 174.990 -0.241 0.000 1.310 40 C CA -0.661 58.050 59.018 -0.512 0.000 1.371 40 C CB 1.058 28.476 27.740 -0.537 0.000 1.714 40 C HN 1.077 nan 8.230 nan 0.000 0.473 41 L N 4.143 125.242 121.223 -0.206 0.000 2.322 41 L HA 0.933 5.273 4.340 -0.000 0.000 0.281 41 L C -0.771 176.059 176.870 -0.066 0.000 1.014 41 L CA -0.040 54.750 54.840 -0.084 0.000 0.815 41 L CB 1.435 43.476 42.059 -0.030 0.000 1.247 41 L HN 0.842 nan 8.230 nan 0.000 0.421 42 M N 4.358 123.934 119.600 -0.040 0.000 2.501 42 M HA 0.555 5.035 4.480 -0.000 0.000 0.293 42 M C -1.234 175.058 176.300 -0.013 0.000 1.192 42 M CA -0.417 54.866 55.300 -0.028 0.000 0.886 42 M CB 2.212 34.792 32.600 -0.032 0.000 1.710 42 M HN 0.644 nan 8.290 nan 0.000 0.457 43 K N 0.575 120.970 120.400 -0.008 0.000 2.221 43 K HA 0.891 5.211 4.320 -0.000 0.000 0.243 43 K C -0.933 175.665 176.600 -0.004 0.000 0.968 43 K CA -0.805 55.480 56.287 -0.004 0.000 0.846 43 K CB 2.001 34.500 32.500 -0.002 0.000 1.141 43 K HN 0.501 nan 8.250 nan 0.000 0.434 44 S N 0.589 116.287 115.700 -0.003 0.000 2.536 44 S HA 0.482 4.952 4.470 -0.000 0.000 0.298 44 S C -1.136 173.462 174.600 -0.003 0.000 1.083 44 S CA -0.701 57.497 58.200 -0.003 0.000 0.995 44 S CB 1.505 64.703 63.200 -0.003 0.000 1.058 44 S HN 0.578 nan 8.310 nan 0.000 0.488 45 S N 2.651 118.349 115.700 -0.003 0.000 2.454 45 S HA 0.488 4.958 4.470 -0.000 0.000 0.306 45 S C -0.925 173.673 174.600 -0.004 0.000 1.100 45 S CA -0.792 57.406 58.200 -0.003 0.000 1.087 45 S CB 1.194 64.392 63.200 -0.003 0.000 1.019 45 S HN 0.769 nan 8.310 nan 0.000 0.480 46 E N 1.643 121.841 120.200 -0.004 0.000 2.244 46 E HA 0.297 4.647 4.350 -0.000 0.000 0.266 46 E C -0.686 175.911 176.600 -0.004 0.000 0.914 46 E CA -1.008 55.389 56.400 -0.004 0.000 0.794 46 E CB 0.799 30.496 29.700 -0.005 0.000 1.210 46 E HN 0.439 nan 8.360 nan 0.000 0.414 47 N N 1.410 120.108 118.700 -0.004 0.000 3.243 47 N HA 0.086 4.826 4.740 -0.000 0.000 0.310 47 N C 0.109 175.617 175.510 -0.004 0.000 1.313 47 N CA 0.036 53.084 53.050 -0.004 0.000 1.204 47 N CB 0.681 39.166 38.487 -0.004 0.000 1.483 47 N HN 0.687 nan 8.380 nan 0.000 0.553 48 G N -1.167 107.630 108.800 -0.005 0.000 3.934 48 G HA2 0.348 4.308 3.960 -0.000 0.000 0.212 48 G HA3 0.348 4.308 3.960 -0.000 0.000 0.212 48 G C 0.413 175.309 174.900 -0.006 0.000 1.126 48 G CA 0.225 45.322 45.100 -0.006 0.000 0.877 48 G HN 0.383 nan 8.290 nan 0.000 0.556 49 A N -0.899 121.917 122.820 -0.006 0.000 3.194 49 A HA -0.076 4.244 4.320 -0.000 0.000 0.235 49 A C 0.019 177.598 177.584 -0.008 0.000 1.339 49 A CA 1.203 53.236 52.037 -0.006 0.000 0.930 49 A CB -2.034 16.962 19.000 -0.006 0.000 1.101 49 A HN 0.945 nan 8.150 nan 0.000 0.713 50 L N -1.189 120.029 121.223 -0.008 0.000 2.600 50 L HA 0.748 5.088 4.340 -0.000 0.000 0.257 50 L C -2.728 174.137 176.870 -0.009 0.000 1.048 50 L CA -1.982 52.852 54.840 -0.010 0.000 0.869 50 L CB 2.851 44.902 42.059 -0.013 0.000 1.482 50 L HN 0.163 nan 8.230 nan 0.000 0.408 51 P HA 0.433 nan 4.420 nan 0.000 0.294 51 P C -1.584 175.712 177.300 -0.007 0.000 1.325 51 P CA -0.665 62.431 63.100 -0.007 0.000 0.978 51 P CB 2.983 34.679 31.700 -0.006 0.000 1.288 52 V N 1.794 121.706 119.914 -0.004 0.000 2.547 52 V HA 0.344 4.464 4.120 -0.000 0.000 0.299 52 V C 0.121 176.216 176.094 0.001 0.000 1.040 52 V CA -0.652 61.647 62.300 -0.002 0.000 0.913 52 V CB 2.061 33.883 31.823 -0.001 0.000 0.992 52 V HN 0.264 nan 8.190 nan 0.000 0.449 53 V N 4.132 124.049 119.914 0.006 0.000 2.581 53 V HA 0.856 4.976 4.120 -0.000 0.000 0.303 53 V C -0.142 175.962 176.094 0.016 0.000 1.041 53 V CA -0.304 62.001 62.300 0.009 0.000 0.907 53 V CB 1.917 33.748 31.823 0.012 0.000 0.994 53 V HN 1.045 nan 8.190 nan 0.000 0.442 54 S N 2.197 117.904 115.700 0.012 0.000 2.588 54 S HA 0.799 5.269 4.470 -0.000 0.000 0.269 54 S C -1.073 173.528 174.600 0.002 0.000 1.157 54 S CA -0.789 57.418 58.200 0.012 0.000 0.824 54 S CB 1.625 64.827 63.200 0.004 0.000 1.126 54 S HN 0.396 nan 8.310 nan 0.000 0.464 55 V N 0.792 120.707 119.914 0.001 0.000 3.096 55 V HA 0.565 4.685 4.120 -0.000 0.000 0.319 55 V C -0.307 175.764 176.094 -0.038 0.000 1.082 55 V CA -0.778 61.511 62.300 -0.018 0.000 1.022 55 V CB 1.821 33.642 31.823 -0.003 0.000 1.103 55 V HN 0.807 nan 8.190 nan 0.000 0.455 56 V N 2.675 122.547 119.914 -0.071 0.000 2.383 56 V HA 0.356 4.476 4.120 -0.000 0.000 0.275 56 V C 0.424 176.482 176.094 -0.060 0.000 1.036 56 V CA -0.466 61.790 62.300 -0.074 0.000 0.889 56 V CB 0.961 32.714 31.823 -0.115 0.000 0.985 56 V HN 0.787 nan 8.190 nan 0.000 0.459 57 R N 3.425 123.901 120.500 -0.040 0.000 2.308 57 R HA 0.175 4.515 4.340 -0.000 0.000 0.325 57 R C 0.892 177.176 176.300 -0.028 0.000 1.161 57 R CA -0.292 55.790 56.100 -0.029 0.000 1.022 57 R CB 0.325 30.612 30.300 -0.021 0.000 1.091 57 R HN 0.781 nan 8.270 nan 0.000 0.497 58 E N 1.073 121.256 120.200 -0.028 0.000 2.208 58 E HA -0.173 4.177 4.350 -0.000 0.000 0.202 58 E C 0.207 176.798 176.600 -0.014 0.000 1.014 58 E CA 1.732 58.119 56.400 -0.020 0.000 0.819 58 E CB 0.078 29.771 29.700 -0.012 0.000 0.735 58 E HN 0.491 nan 8.360 nan 0.000 0.469 59 T N 1.636 116.181 114.554 -0.014 0.000 4.313 59 T HA 0.047 4.397 4.350 -0.000 0.000 0.272 59 T C 0.785 175.476 174.700 -0.015 0.000 1.298 59 T CA -0.066 62.026 62.100 -0.013 0.000 1.124 59 T CB 0.172 69.033 68.868 -0.013 0.000 1.352 59 T HN 0.081 nan 8.240 nan 0.000 1.013 60 E N 2.355 122.546 120.200 -0.015 0.000 2.204 60 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 60 E C 1.029 177.619 176.600 -0.016 0.000 0.990 60 E CA 0.411 56.802 56.400 -0.015 0.000 0.821 60 E CB -0.063 29.629 29.700 -0.013 0.000 0.750 60 E HN 0.594 nan 8.360 nan 0.000 0.477 61 S N 0.999 116.688 115.700 -0.018 0.000 2.430 61 S HA 0.199 4.669 4.470 -0.000 0.000 0.282 61 S C -0.080 174.506 174.600 -0.022 0.000 1.186 61 S CA -0.705 57.481 58.200 -0.023 0.000 1.060 61 S CB 0.468 63.650 63.200 -0.030 0.000 0.966 61 S HN 0.281 nan 8.310 nan 0.000 0.501 62 Q N 3.042 122.830 119.800 -0.021 0.000 2.458 62 Q HA 0.599 4.939 4.340 -0.000 0.000 0.282 62 Q C -0.800 175.187 176.000 -0.021 0.000 1.106 62 Q CA -1.249 54.542 55.803 -0.018 0.000 0.814 62 Q CB 0.876 29.605 28.738 -0.016 0.000 1.425 62 Q HN 0.616 nan 8.270 nan 0.000 0.437 63 L N 1.879 123.091 121.223 -0.018 0.000 2.706 63 L HA -0.136 4.204 4.340 -0.000 0.000 0.282 63 L C -0.073 176.782 176.870 -0.026 0.000 1.219 63 L CA 0.760 55.587 54.840 -0.022 0.000 0.935 63 L CB 0.018 42.065 42.059 -0.019 0.000 1.204 63 L HN 0.694 nan 8.230 nan 0.000 0.491 64 L N 4.677 125.882 121.223 -0.031 0.000 3.606 64 L HA 0.202 4.542 4.340 -0.000 0.000 0.336 64 L C -2.001 174.848 176.870 -0.035 0.000 1.300 64 L CA -0.717 54.105 54.840 -0.031 0.000 1.050 64 L CB 0.533 42.577 42.059 -0.025 0.000 1.439 64 L HN 0.497 nan 8.230 nan 0.000 0.621 65 P HA 0.074 nan 4.420 nan 0.000 0.270 65 P C -0.814 176.448 177.300 -0.064 0.000 1.242 65 P CA 0.250 63.326 63.100 -0.040 0.000 0.768 65 P CB 1.061 32.727 31.700 -0.057 0.000 0.820 66 D N 2.256 122.620 120.400 -0.060 0.000 2.256 66 D HA 0.079 4.719 4.640 -0.000 0.000 0.250 66 D C 1.471 177.695 176.300 -0.127 0.000 1.093 66 D CA -0.542 53.410 54.000 -0.080 0.000 0.882 66 D CB 1.193 41.962 40.800 -0.052 0.000 1.185 66 D HN -0.013 nan 8.370 nan 0.000 0.437 67 V N 3.064 122.884 119.914 -0.156 0.000 2.265 67 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 67 V C 1.452 177.448 176.094 -0.163 0.000 1.024 67 V CA 2.042 64.221 62.300 -0.202 0.000 1.038 67 V CB -1.109 30.626 31.823 -0.146 0.000 0.675 67 V HN 0.786 nan 8.190 nan 0.000 0.485 68 G N -0.257 108.481 108.800 -0.103 0.000 2.741 68 G HA2 0.642 4.602 3.960 -0.000 0.000 0.336 68 G HA3 0.642 4.602 3.960 -0.000 0.000 0.336 68 G C -0.501 174.369 174.900 -0.051 0.000 1.022 68 G CA 0.579 45.635 45.100 -0.074 0.000 1.193 68 G HN 0.903 nan 8.290 nan 0.000 0.455 69 A N 1.938 124.730 122.820 -0.047 0.000 2.532 69 A HA 0.855 5.175 4.320 -0.000 0.000 0.290 69 A C -0.996 176.585 177.584 -0.005 0.000 1.143 69 A CA -0.680 51.343 52.037 -0.024 0.000 0.728 69 A CB 1.213 20.197 19.000 -0.026 0.000 1.317 69 A HN 0.419 nan 8.150 nan 0.000 0.414 70 I N -0.024 120.553 120.570 0.010 0.000 2.577 70 I HA 0.642 4.812 4.170 -0.000 0.000 0.300 70 I C 0.209 176.352 176.117 0.043 0.000 0.990 70 I CA -0.281 61.033 61.300 0.024 0.000 1.283 70 I CB 1.543 39.557 38.000 0.024 0.000 1.411 70 I HN 0.513 nan 8.210 nan 0.000 0.515 71 V N 3.261 123.207 119.914 0.053 0.000 3.147 71 V HA 0.734 4.854 4.120 -0.000 0.000 0.306 71 V C -0.895 175.248 176.094 0.083 0.000 1.209 71 V CA -0.391 61.959 62.300 0.083 0.000 1.023 71 V CB 2.632 34.514 31.823 0.098 0.000 1.059 71 V HN 0.914 nan 8.190 nan 0.000 0.435 72 T N 1.941 116.567 114.554 0.119 0.000 2.771 72 T HA 0.807 5.157 4.350 -0.000 0.000 0.281 72 T C -0.439 174.333 174.700 0.120 0.000 0.982 72 T CA -0.232 61.927 62.100 0.097 0.000 0.978 72 T CB 0.449 69.368 68.868 0.086 0.000 0.930 72 T HN 1.619 nan 8.240 nan 0.000 0.447 73 C N 1.872 121.223 119.300 0.085 0.000 3.239 73 C HA 0.852 5.312 4.460 -0.000 0.000 0.317 73 C C -1.039 173.998 174.990 0.078 0.000 1.310 73 C CA -1.182 57.894 59.018 0.096 0.000 1.371 73 C CB 1.615 29.406 27.740 0.086 0.000 1.714 73 C HN 1.030 nan 8.230 nan 0.000 0.473 74 K N 1.728 122.191 120.400 0.104 0.000 2.413 74 K HA 0.573 4.893 4.320 -0.000 0.000 0.257 74 K C -0.253 176.411 176.600 0.106 0.000 0.946 74 K CA -0.171 56.169 56.287 0.088 0.000 0.823 74 K CB 1.814 34.356 32.500 0.070 0.000 1.109 74 K HN 0.779 nan 8.250 nan 0.000 0.427 75 V N 3.059 123.024 119.914 0.086 0.000 3.388 75 V HA -0.106 4.014 4.120 -0.000 0.000 0.301 75 V C 1.141 177.303 176.094 0.113 0.000 1.160 75 V CA 0.583 62.941 62.300 0.097 0.000 1.277 75 V CB 0.932 32.822 31.823 0.112 0.000 1.018 75 V HN 1.015 nan 8.190 nan 0.000 0.504 76 S N 0.524 116.303 115.700 0.131 0.000 3.248 76 S HA 0.209 4.679 4.470 -0.000 0.000 0.173 76 S C 0.453 175.108 174.600 0.093 0.000 0.749 76 S CA 0.310 58.587 58.200 0.128 0.000 0.898 76 S CB 0.394 63.724 63.200 0.216 0.000 1.027 76 S HN 0.711 nan 8.310 nan 0.000 0.781 77 S N 1.413 117.169 115.700 0.093 0.000 2.565 77 S HA 0.711 5.181 4.470 -0.000 0.000 0.290 77 S C -0.692 173.976 174.600 0.112 0.000 1.150 77 S CA -0.894 57.356 58.200 0.083 0.000 1.058 77 S CB 0.228 63.462 63.200 0.058 0.000 1.032 77 S HN 0.445 nan 8.310 nan 0.000 0.510 78 I N 2.026 122.669 120.570 0.121 0.000 2.418 78 I HA 0.617 4.787 4.170 -0.000 0.000 0.287 78 I C -0.858 175.351 176.117 0.152 0.000 1.008 78 I CA -0.800 60.596 61.300 0.160 0.000 1.104 78 I CB 1.732 39.841 38.000 0.182 0.000 1.264 78 I HN 0.342 nan 8.210 nan 0.000 0.438 79 N N 3.755 122.575 118.700 0.199 0.000 2.392 79 N HA 0.181 4.921 4.740 -0.000 0.000 0.283 79 N C 0.584 176.205 175.510 0.186 0.000 1.003 79 N CA -0.266 52.922 53.050 0.231 0.000 0.892 79 N CB 2.244 41.009 38.487 0.463 0.000 1.193 79 N HN 0.728 nan 8.380 nan 0.000 0.487 80 S N 1.550 117.318 115.700 0.114 0.000 2.571 80 S HA -0.021 4.449 4.470 -0.000 0.000 0.245 80 S C 1.471 176.082 174.600 0.018 0.000 0.976 80 S CA 1.155 59.398 58.200 0.071 0.000 0.954 80 S CB 0.031 63.239 63.200 0.013 0.000 0.756 80 S HN 0.399 nan 8.310 nan 0.000 0.535 81 R N -0.984 119.510 120.500 -0.011 0.000 2.276 81 R HA 0.301 4.641 4.340 -0.000 0.000 0.195 81 R C -0.605 175.414 176.300 -0.468 0.000 0.908 81 R CA 0.529 56.435 56.100 -0.324 0.000 1.083 81 R CB 0.271 30.214 30.300 -0.595 0.000 1.182 81 R HN 0.320 nan 8.270 nan 0.000 0.608 82 F N -0.164 119.827 119.950 0.069 0.000 2.561 82 F HA 0.707 5.234 4.527 -0.000 0.000 0.321 82 F C -0.028 175.828 175.800 0.092 0.000 1.065 82 F CA -1.557 56.485 58.000 0.071 0.000 0.934 82 F CB 1.506 40.535 39.000 0.048 0.000 1.215 82 F HN -0.180 nan 8.300 nan 0.000 0.471 83 A N 2.081 125.064 122.820 0.272 0.000 2.365 83 A HA 0.742 5.062 4.320 -0.000 0.000 0.318 83 A C -1.042 176.617 177.584 0.125 0.000 1.091 83 A CA -0.815 51.342 52.037 0.200 0.000 0.763 83 A CB 1.674 20.788 19.000 0.191 0.000 1.248 83 A HN 0.790 nan 8.150 nan 0.000 0.442 84 K N 1.110 121.571 120.400 0.101 0.000 2.267 84 K HA 0.792 5.112 4.320 -0.000 0.000 0.246 84 K C -1.023 175.609 176.600 0.053 0.000 0.954 84 K CA -0.534 55.788 56.287 0.058 0.000 0.824 84 K CB 1.928 34.459 32.500 0.051 0.000 1.167 84 K HN 0.939 nan 8.250 nan 0.000 0.431 85 V N -0.784 119.143 119.914 0.021 0.000 3.188 85 V HA 0.489 4.609 4.120 -0.000 0.000 0.305 85 V C -1.599 174.492 176.094 -0.004 0.000 1.232 85 V CA -1.068 61.262 62.300 0.049 0.000 1.043 85 V CB 1.589 33.423 31.823 0.018 0.000 1.068 85 V HN 0.876 nan 8.190 nan 0.000 0.439 86 H N 1.994 121.056 119.070 -0.013 0.000 2.539 86 H HA 0.800 5.356 4.556 -0.000 0.000 0.332 86 H C -0.216 175.129 175.328 0.028 0.000 1.031 86 H CA -0.094 55.945 56.048 -0.015 0.000 1.206 86 H CB 1.598 31.356 29.762 -0.007 0.000 1.446 86 H HN 0.940 nan 8.280 nan 0.000 0.496 87 I N 0.999 121.624 120.570 0.093 0.000 2.493 87 I HA 0.327 4.497 4.170 -0.000 0.000 0.298 87 I C -0.763 175.452 176.117 0.164 0.000 0.998 87 I CA -0.740 60.647 61.300 0.145 0.000 1.137 87 I CB 1.666 39.774 38.000 0.181 0.000 1.310 87 I HN 0.399 nan 8.210 nan 0.000 0.445 88 L N 3.906 125.253 121.223 0.207 0.000 2.641 88 L HA 0.351 4.691 4.340 -0.000 0.000 0.207 88 L C -0.329 176.641 176.870 0.167 0.000 1.049 88 L CA 0.413 55.383 54.840 0.217 0.000 0.866 88 L CB -0.087 42.173 42.059 0.335 0.000 1.264 88 L HN 0.527 nan 8.230 nan 0.000 0.483 89 Y N -0.034 120.302 120.300 0.061 0.000 2.334 89 Y HA 0.442 4.992 4.550 -0.000 0.000 0.336 89 Y C 0.126 176.055 175.900 0.048 0.000 0.960 89 Y CA -1.258 56.871 58.100 0.049 0.000 1.164 89 Y CB 1.353 39.835 38.460 0.038 0.000 1.155 89 Y HN -0.354 nan 8.280 nan 0.000 0.478 90 V N 4.551 124.537 119.914 0.121 0.000 2.052 90 V HA 0.391 4.511 4.120 -0.000 0.000 0.281 90 V C 0.944 177.093 176.094 0.092 0.000 1.668 90 V CA 0.998 63.352 62.300 0.089 0.000 1.621 90 V CB -0.823 31.025 31.823 0.042 0.000 1.488 90 V HN 1.175 nan 8.190 nan 0.000 0.513 91 G N 2.365 111.248 108.800 0.138 0.000 2.780 91 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.237 91 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.237 91 G C 0.660 175.682 174.900 0.203 0.000 1.965 91 G CA 0.797 45.970 45.100 0.122 0.000 1.577 91 G HN 1.153 nan 8.290 nan 0.000 0.543 92 S N -1.671 114.170 115.700 0.235 0.000 2.842 92 S HA 0.197 4.667 4.470 -0.000 0.000 0.240 92 S C 1.960 176.711 174.600 0.252 0.000 0.987 92 S CA 1.232 59.675 58.200 0.404 0.000 1.166 92 S CB -0.545 62.780 63.200 0.209 0.000 0.942 92 S HN 1.031 nan 8.310 nan 0.000 0.403 93 M N 3.102 122.764 119.600 0.103 0.000 2.143 93 M HA 0.037 4.517 4.480 -0.000 0.000 0.258 93 M C -1.763 174.502 176.300 -0.058 0.000 1.071 93 M CA 1.647 56.965 55.300 0.030 0.000 1.088 93 M CB -1.157 31.452 32.600 0.015 0.000 1.360 93 M HN 0.253 nan 8.290 nan 0.000 0.404 94 P HA 0.098 nan 4.420 nan 0.000 0.281 94 P C -0.045 176.916 177.300 -0.565 0.000 1.252 94 P CA 0.194 63.159 63.100 -0.224 0.000 0.778 94 P CB 0.686 32.307 31.700 -0.132 0.000 0.895 95 L N 0.447 121.422 121.223 -0.413 0.000 2.749 95 L HA 0.371 4.711 4.340 -0.000 0.000 0.242 95 L C 0.517 177.246 176.870 -0.236 0.000 1.103 95 L CA -0.486 54.076 54.840 -0.464 0.000 0.906 95 L CB -0.243 41.676 42.059 -0.233 0.000 1.228 95 L HN 0.042 nan 8.230 nan 0.000 0.517 96 K N 2.480 122.787 120.400 -0.156 0.000 2.579 96 K HA -0.122 4.198 4.320 -0.000 0.000 0.277 96 K C -0.178 176.405 176.600 -0.028 0.000 0.985 96 K CA 1.190 57.438 56.287 -0.065 0.000 1.088 96 K CB 0.066 32.544 32.500 -0.037 0.000 0.836 96 K HN 0.482 nan 8.250 nan 0.000 0.487 97 N N 0.308 119.007 118.700 -0.001 0.000 2.159 97 N HA -0.055 4.685 4.740 -0.000 0.000 0.217 97 N C 1.153 176.676 175.510 0.022 0.000 1.223 97 N CA 0.062 53.123 53.050 0.020 0.000 0.896 97 N CB 0.630 39.128 38.487 0.018 0.000 1.064 97 N HN 0.541 nan 8.380 nan 0.000 0.518 98 S N 0.860 116.580 115.700 0.033 0.000 2.353 98 S HA -0.178 4.292 4.470 -0.000 0.000 0.222 98 S C 1.559 176.191 174.600 0.054 0.000 1.035 98 S CA 0.763 58.985 58.200 0.037 0.000 1.025 98 S CB -0.618 62.608 63.200 0.043 0.000 0.902 98 S HN 0.326 nan 8.310 nan 0.000 0.440 99 F N 3.635 123.535 119.950 -0.083 0.000 2.661 99 F HA 0.257 4.784 4.527 -0.000 0.000 0.298 99 F C 1.656 177.375 175.800 -0.134 0.000 1.137 99 F CA 0.029 57.950 58.000 -0.132 0.000 1.454 99 F CB -0.412 38.499 39.000 -0.148 0.000 1.103 99 F HN 0.276 nan 8.300 nan 0.000 0.577 100 R N 0.100 120.559 120.500 -0.069 0.000 3.488 100 R HA -0.278 4.062 4.340 -0.000 0.000 0.590 100 R C 0.311 176.458 176.300 -0.255 0.000 0.241 100 R CA 1.785 57.822 56.100 -0.105 0.000 1.822 100 R CB -1.728 28.504 30.300 -0.114 0.000 0.845 100 R HN 0.375 nan 8.270 nan 0.000 0.628 101 G N 0.045 108.526 108.800 -0.532 0.000 2.603 101 G HA2 0.514 4.474 3.960 -0.000 0.000 0.324 101 G HA3 0.514 4.474 3.960 -0.000 0.000 0.324 101 G C -1.184 173.200 174.900 -0.860 0.000 1.178 101 G CA 0.140 44.701 45.100 -0.899 0.000 1.023 101 G HN 0.433 nan 8.290 nan 0.000 0.482 102 T N 2.478 116.570 114.554 -0.770 0.000 3.223 102 T HA 0.418 4.768 4.350 -0.000 0.000 0.334 102 T C -0.857 173.526 174.700 -0.529 0.000 0.940 102 T CA -0.153 61.506 62.100 -0.735 0.000 1.272 102 T CB 0.048 68.280 68.868 -1.060 0.000 0.982 102 T HN 0.469 nan 8.240 nan 0.000 0.512 103 I N 1.043 121.491 120.570 -0.203 0.000 2.842 103 I HA 0.705 4.875 4.170 -0.000 0.000 0.297 103 I C -0.888 175.245 176.117 0.027 0.000 1.380 103 I CA -1.077 60.237 61.300 0.023 0.000 1.018 103 I CB 2.130 40.207 38.000 0.127 0.000 1.311 103 I HN 0.134 nan 8.210 nan 0.000 0.439 104 R N 2.695 123.244 120.500 0.081 0.000 2.725 104 R HA 0.889 5.229 4.340 -0.000 0.000 0.277 104 R C -1.338 175.006 176.300 0.073 0.000 0.987 104 R CA -1.133 55.010 56.100 0.072 0.000 0.901 104 R CB 2.142 32.494 30.300 0.088 0.000 1.207 104 R HN 0.731 nan 8.270 nan 0.000 0.463 105 K N -0.274 120.159 120.400 0.055 0.000 2.477 105 K HA 0.590 4.910 4.320 -0.000 0.000 0.255 105 K C -1.010 175.634 176.600 0.073 0.000 0.952 105 K CA -1.137 55.171 56.287 0.035 0.000 0.826 105 K CB 2.285 34.753 32.500 -0.054 0.000 1.331 105 K HN 0.450 nan 8.250 nan 0.000 0.437 106 E N 2.012 122.254 120.200 0.070 0.000 2.238 106 E HA 0.093 4.443 4.350 -0.000 0.000 0.267 106 E C -0.359 176.288 176.600 0.078 0.000 0.887 106 E CA -0.653 55.787 56.400 0.067 0.000 0.769 106 E CB 1.628 31.352 29.700 0.040 0.000 1.187 106 E HN 0.784 nan 8.360 nan 0.000 0.416 107 D N 2.149 122.596 120.400 0.079 0.000 2.268 107 D HA -0.232 4.408 4.640 -0.000 0.000 0.189 107 D C 1.709 178.053 176.300 0.074 0.000 1.010 107 D CA 2.339 56.394 54.000 0.092 0.000 0.862 107 D CB 0.146 40.965 40.800 0.031 0.000 0.943 107 D HN 0.300 nan 8.370 nan 0.000 0.451 108 V N 1.113 121.051 119.914 0.039 0.000 2.363 108 V HA -0.240 3.880 4.120 -0.000 0.000 0.254 108 V C 2.281 178.405 176.094 0.050 0.000 1.074 108 V CA 1.989 64.310 62.300 0.036 0.000 1.069 108 V CB -0.508 31.328 31.823 0.021 0.000 0.659 108 V HN 0.236 nan 8.190 nan 0.000 0.455 109 R N -0.480 120.054 120.500 0.058 0.000 2.393 109 R HA 0.385 4.725 4.340 -0.000 0.000 0.244 109 R C 1.794 178.144 176.300 0.082 0.000 0.920 109 R CA 0.727 56.861 56.100 0.058 0.000 1.076 109 R CB -0.152 30.174 30.300 0.042 0.000 1.119 109 R HN 0.517 nan 8.270 nan 0.000 0.524 110 A N 0.626 123.524 122.820 0.130 0.000 2.206 110 A HA 0.090 4.410 4.320 -0.000 0.000 0.211 110 A C 0.265 177.964 177.584 0.193 0.000 1.158 110 A CA 0.847 53.026 52.037 0.236 0.000 0.761 110 A CB 0.264 19.508 19.000 0.406 0.000 0.801 110 A HN 0.184 nan 8.150 nan 0.000 0.473 111 T N -2.162 112.466 114.554 0.123 0.000 2.700 111 T HA 0.355 4.705 4.350 -0.000 0.000 0.307 111 T C -0.438 174.309 174.700 0.078 0.000 1.580 111 T CA -0.178 61.984 62.100 0.103 0.000 0.992 111 T CB 1.149 70.078 68.868 0.103 0.000 1.577 111 T HN 0.129 nan 8.240 nan 0.000 0.496 112 E N 0.236 120.480 120.200 0.073 0.000 2.431 112 E HA 0.244 4.594 4.350 -0.000 0.000 0.200 112 E C 0.592 177.225 176.600 0.055 0.000 0.995 112 E CA 0.225 56.659 56.400 0.057 0.000 0.915 112 E CB 0.180 29.911 29.700 0.052 0.000 0.930 112 E HN 0.682 nan 8.360 nan 0.000 0.496 113 K N -0.374 120.068 120.400 0.069 0.000 1.956 113 K HA 0.403 4.723 4.320 -0.000 0.000 0.245 113 K C -0.698 175.951 176.600 0.082 0.000 1.015 113 K CA -0.762 55.566 56.287 0.068 0.000 0.864 113 K CB 0.653 33.195 32.500 0.070 0.000 1.570 113 K HN -0.237 nan 8.250 nan 0.000 0.577 114 D N -0.333 120.123 120.400 0.093 0.000 4.121 114 D HA -0.180 4.460 4.640 -0.000 0.000 0.291 114 D C -0.252 176.087 176.300 0.065 0.000 2.247 114 D CA 0.936 54.998 54.000 0.104 0.000 1.125 114 D CB -0.413 40.470 40.800 0.138 0.000 1.032 114 D HN 0.589 nan 8.370 nan 0.000 1.224 115 K N -0.498 119.934 120.400 0.052 0.000 3.171 115 K HA 0.231 4.551 4.320 -0.000 0.000 0.146 115 K C -1.401 175.201 176.600 0.003 0.000 1.007 115 K CA -0.014 56.289 56.287 0.025 0.000 1.059 115 K CB 0.360 32.873 32.500 0.022 0.000 0.669 115 K HN 0.222 nan 8.250 nan 0.000 0.379 116 V N 2.312 122.220 119.914 -0.009 0.000 2.427 116 V HA 0.201 4.321 4.120 -0.000 0.000 0.268 116 V C 0.550 176.595 176.094 -0.081 0.000 1.046 116 V CA -0.495 61.770 62.300 -0.058 0.000 0.970 116 V CB 0.716 32.487 31.823 -0.087 0.000 1.001 116 V HN 0.259 nan 8.190 nan 0.000 0.476 117 E N 3.394 123.553 120.200 -0.068 0.000 2.492 117 E HA -0.051 4.299 4.350 -0.000 0.000 0.266 117 E C 1.122 177.675 176.600 -0.078 0.000 1.047 117 E CA -0.015 56.360 56.400 -0.042 0.000 0.968 117 E CB 0.619 30.324 29.700 0.008 0.000 0.960 117 E HN 0.540 nan 8.360 nan 0.000 0.452 118 I N 1.427 121.986 120.570 -0.018 0.000 2.185 118 I HA -0.360 3.810 4.170 -0.000 0.000 0.246 118 I C 2.194 178.272 176.117 -0.066 0.000 1.088 118 I CA 1.344 62.638 61.300 -0.010 0.000 1.347 118 I CB -0.365 37.731 38.000 0.161 0.000 1.041 118 I HN 0.661 nan 8.210 nan 0.000 0.415 119 Y N 2.328 122.570 120.300 -0.096 0.000 2.241 119 Y HA -0.207 4.343 4.550 -0.000 0.000 0.286 119 Y C 1.286 177.103 175.900 -0.139 0.000 1.166 119 Y CA 1.438 59.486 58.100 -0.086 0.000 1.203 119 Y CB -0.249 38.171 38.460 -0.067 0.000 0.977 119 Y HN 0.064 nan 8.280 nan 0.000 0.529 120 K N 0.097 120.273 120.400 -0.372 0.000 3.045 120 K HA 0.321 4.641 4.320 -0.000 0.000 0.214 120 K C 0.135 176.482 176.600 -0.421 0.000 1.213 120 K CA 0.244 56.263 56.287 -0.446 0.000 1.111 120 K CB 0.641 32.906 32.500 -0.392 0.000 1.454 120 K HN 0.103 nan 8.250 nan 0.000 0.498 121 S N -0.082 115.256 115.700 -0.603 0.000 4.428 121 S HA 0.252 4.722 4.470 -0.000 0.000 0.199 121 S C -0.863 173.201 174.600 -0.893 0.000 1.156 121 S CA -0.300 57.312 58.200 -0.980 0.000 1.134 121 S CB 0.368 62.470 63.200 -1.829 0.000 1.531 121 S HN 0.328 nan 8.310 nan 0.000 0.551 122 F N 2.311 122.246 119.950 -0.026 0.000 2.730 122 F HA 0.652 5.179 4.527 -0.000 0.000 0.335 122 F C -0.213 175.600 175.800 0.021 0.000 1.212 122 F CA -1.212 56.784 58.000 -0.006 0.000 1.016 122 F CB 0.733 39.739 39.000 0.010 0.000 1.290 122 F HN -0.170 nan 8.300 nan 0.000 0.495 123 R N 3.184 123.775 120.500 0.151 0.000 2.668 123 R HA 0.299 4.639 4.340 -0.000 0.000 0.268 123 R C -1.429 174.968 176.300 0.162 0.000 1.232 123 R CA -1.361 54.824 56.100 0.141 0.000 1.166 123 R CB 0.380 30.735 30.300 0.091 0.000 1.179 123 R HN 0.328 nan 8.270 nan 0.000 0.606 124 P HA -0.110 nan 4.420 nan 0.000 0.215 124 P C 0.383 177.740 177.300 0.094 0.000 1.157 124 P CA 1.349 64.516 63.100 0.111 0.000 0.863 124 P CB 0.055 31.809 31.700 0.090 0.000 0.787 125 G N 0.936 109.794 108.800 0.097 0.000 2.547 125 G HA2 0.532 4.492 3.960 -0.000 0.000 0.327 125 G HA3 0.532 4.492 3.960 -0.000 0.000 0.327 125 G C -1.135 173.873 174.900 0.179 0.000 1.118 125 G CA -0.085 45.074 45.100 0.097 0.000 1.022 125 G HN 0.333 nan 8.290 nan 0.000 0.464 126 D N 0.805 121.299 120.400 0.156 0.000 2.926 126 D HA 0.179 4.819 4.640 -0.000 0.000 0.282 126 D C -1.471 174.894 176.300 0.108 0.000 1.201 126 D CA -0.744 53.351 54.000 0.159 0.000 0.735 126 D CB 0.186 41.048 40.800 0.103 0.000 1.257 126 D HN 0.158 nan 8.370 nan 0.000 0.428 127 I N 0.407 121.026 120.570 0.082 0.000 2.441 127 I HA 0.655 4.825 4.170 -0.000 0.000 0.295 127 I C -0.014 176.130 176.117 0.045 0.000 0.994 127 I CA -1.067 60.269 61.300 0.060 0.000 1.144 127 I CB 1.649 39.677 38.000 0.047 0.000 1.314 127 I HN 0.473 nan 8.210 nan 0.000 0.445 128 V N 6.976 126.912 119.914 0.037 0.000 3.001 128 V HA 0.739 4.858 4.120 -0.000 0.000 0.314 128 V C -1.265 174.834 176.094 0.009 0.000 1.099 128 V CA -0.789 61.523 62.300 0.020 0.000 0.989 128 V CB 2.262 34.077 31.823 -0.013 0.000 1.040 128 V HN 0.638 nan 8.190 nan 0.000 0.434 129 L N 3.829 125.055 121.223 0.006 0.000 2.346 129 L HA 1.104 5.444 4.340 -0.000 0.000 0.276 129 L C -0.454 176.416 176.870 -0.000 0.000 1.006 129 L CA -0.424 54.422 54.840 0.010 0.000 0.817 129 L CB 1.424 43.492 42.059 0.015 0.000 1.272 129 L HN 0.999 nan 8.230 nan 0.000 0.421 130 A N 2.588 125.411 122.820 0.005 0.000 2.601 130 A HA 0.628 4.948 4.320 -0.000 0.000 0.291 130 A C -1.490 176.102 177.584 0.013 0.000 1.075 130 A CA -0.840 51.196 52.037 -0.002 0.000 0.671 130 A CB 1.905 20.885 19.000 -0.034 0.000 1.277 130 A HN 0.792 nan 8.150 nan 0.000 0.417 131 K N 0.049 120.455 120.400 0.010 0.000 2.132 131 K HA 0.740 5.060 4.320 -0.000 0.000 0.241 131 K C -0.815 175.788 176.600 0.004 0.000 1.000 131 K CA -0.531 55.761 56.287 0.009 0.000 0.911 131 K CB 1.495 33.998 32.500 0.005 0.000 1.093 131 K HN 0.516 nan 8.250 nan 0.000 0.460 132 V N 3.443 123.351 119.914 -0.009 0.000 2.617 132 V HA 0.354 4.474 4.120 -0.000 0.000 0.298 132 V C 0.429 176.495 176.094 -0.048 0.000 1.048 132 V CA -0.655 61.629 62.300 -0.027 0.000 0.964 132 V CB 1.236 33.023 31.823 -0.061 0.000 1.004 132 V HN 0.634 nan 8.190 nan 0.000 0.466 133 I N 0.774 121.315 120.570 -0.048 0.000 3.660 133 I HA 0.392 4.562 4.170 -0.000 0.000 0.285 133 I C 0.693 176.754 176.117 -0.092 0.000 1.266 133 I CA -0.621 60.651 61.300 -0.047 0.000 0.987 133 I CB 1.091 39.082 38.000 -0.014 0.000 1.417 133 I HN 0.518 nan 8.210 nan 0.000 0.590 134 S N 2.127 117.784 115.700 -0.072 0.000 2.572 134 S HA 0.387 4.856 4.470 -0.000 0.000 0.279 134 S C -0.424 174.106 174.600 -0.116 0.000 1.341 134 S CA -0.557 57.584 58.200 -0.098 0.000 1.043 134 S CB 0.312 63.480 63.200 -0.053 0.000 0.887 134 S HN 0.368 nan 8.310 nan 0.000 0.516 135 L N 0.143 121.254 121.223 -0.186 0.000 2.313 135 L HA 0.908 5.248 4.340 -0.000 0.000 0.283 135 L C 0.178 177.043 176.870 -0.009 0.000 1.013 135 L CA -0.821 53.914 54.840 -0.174 0.000 0.816 135 L CB 1.261 42.908 42.059 -0.687 0.000 1.236 135 L HN 0.601 nan 8.230 nan 0.000 0.419 136 G N 1.308 110.163 108.800 0.091 0.000 3.205 136 G HA2 0.165 4.125 3.960 -0.000 0.000 0.343 136 G HA3 0.165 4.125 3.960 -0.000 0.000 0.343 136 G C -0.041 174.938 174.900 0.132 0.000 1.305 136 G CA -0.312 44.840 45.100 0.086 0.000 1.120 136 G HN 0.764 nan 8.290 nan 0.000 0.472 137 D N 2.459 122.948 120.400 0.148 0.000 2.413 137 D HA -0.017 4.623 4.640 -0.000 0.000 0.262 137 D C 1.984 178.334 176.300 0.084 0.000 1.254 137 D CA 0.472 54.558 54.000 0.144 0.000 0.942 137 D CB 0.480 41.361 40.800 0.136 0.000 0.937 137 D HN 0.486 nan 8.370 nan 0.000 0.508 138 A N 0.485 123.348 122.820 0.071 0.000 2.119 138 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 138 A C 1.762 179.369 177.584 0.039 0.000 1.152 138 A CA 0.795 52.860 52.037 0.047 0.000 0.708 138 A CB 0.197 19.222 19.000 0.041 0.000 0.805 138 A HN 0.258 nan 8.150 nan 0.000 0.460 139 Q N -2.702 117.127 119.800 0.048 0.000 2.073 139 Q HA 0.230 4.570 4.340 -0.000 0.000 0.215 139 Q C 0.044 176.057 176.000 0.023 0.000 0.776 139 Q CA 0.748 56.568 55.803 0.028 0.000 1.008 139 Q CB -0.319 28.433 28.738 0.023 0.000 1.196 139 Q HN 0.345 nan 8.270 nan 0.000 0.458 140 S N 1.948 117.679 115.700 0.052 0.000 3.695 140 S HA -0.127 4.343 4.470 -0.000 0.000 0.310 140 S C -0.067 174.554 174.600 0.036 0.000 1.166 140 S CA 1.001 59.228 58.200 0.045 0.000 0.882 140 S CB -1.945 61.248 63.200 -0.012 0.000 0.949 140 S HN 0.853 nan 8.310 nan 0.000 0.540 141 N N 0.331 119.101 118.700 0.117 0.000 2.362 141 N HA 0.571 5.311 4.740 -0.000 0.000 0.299 141 N C -1.003 174.781 175.510 0.456 0.000 1.170 141 N CA -0.514 52.633 53.050 0.162 0.000 0.825 141 N CB 1.288 39.843 38.487 0.114 0.000 1.299 141 N HN 0.405 nan 8.380 nan 0.000 0.502 142 Y N -0.053 120.366 120.300 0.199 0.000 2.499 142 Y HA 0.458 5.008 4.550 -0.000 0.000 0.347 142 Y C -0.210 175.743 175.900 0.088 0.000 0.987 142 Y CA -1.258 56.927 58.100 0.142 0.000 1.044 142 Y CB 2.571 41.143 38.460 0.186 0.000 1.245 142 Y HN 0.201 nan 8.280 nan 0.000 0.461 143 L N 4.489 125.812 121.223 0.167 0.000 2.325 143 L HA 0.652 4.992 4.340 -0.000 0.000 0.278 143 L C -0.846 176.057 176.870 0.055 0.000 1.023 143 L CA -0.691 54.204 54.840 0.091 0.000 0.811 143 L CB 1.596 43.686 42.059 0.052 0.000 1.249 143 L HN 0.434 nan 8.230 nan 0.000 0.431 144 L N 0.929 122.177 121.223 0.042 0.000 2.479 144 L HA 0.708 5.048 4.340 -0.000 0.000 0.255 144 L C -0.752 176.118 176.870 0.000 0.000 1.026 144 L CA -0.649 54.202 54.840 0.018 0.000 0.842 144 L CB 2.462 44.535 42.059 0.024 0.000 1.444 144 L HN 0.446 nan 8.230 nan 0.000 0.409 145 T N -0.960 113.592 114.554 -0.003 0.000 2.907 145 T HA 0.515 4.865 4.350 -0.000 0.000 0.292 145 T C 0.132 174.833 174.700 0.001 0.000 1.043 145 T CA -0.363 61.739 62.100 0.003 0.000 1.003 145 T CB 1.908 70.786 68.868 0.018 0.000 1.084 145 T HN 0.817 nan 8.240 nan 0.000 0.483 146 T N -1.858 112.712 114.554 0.026 0.000 3.380 146 T HA 0.485 4.835 4.350 -0.000 0.000 0.289 146 T C 0.539 175.291 174.700 0.087 0.000 1.012 146 T CA -0.489 61.644 62.100 0.054 0.000 0.944 146 T CB -0.031 68.890 68.868 0.089 0.000 1.172 146 T HN 0.604 nan 8.240 nan 0.000 0.502 147 A N 1.005 123.865 122.820 0.067 0.000 3.168 147 A HA 0.683 5.003 4.320 -0.000 0.000 0.260 147 A C -0.001 177.617 177.584 0.057 0.000 1.598 147 A CA -0.361 51.717 52.037 0.068 0.000 1.285 147 A CB -0.295 18.739 19.000 0.057 0.000 1.149 147 A HN 0.488 nan 8.150 nan 0.000 0.630 148 E N -1.050 119.187 120.200 0.062 0.000 2.408 148 E HA 0.259 4.609 4.350 -0.000 0.000 0.275 148 E C 0.442 177.079 176.600 0.062 0.000 0.935 148 E CA -0.526 55.905 56.400 0.052 0.000 0.775 148 E CB 1.198 30.922 29.700 0.040 0.000 1.277 148 E HN 0.386 nan 8.360 nan 0.000 0.455 149 N N 0.521 119.253 118.700 0.054 0.000 2.459 149 N HA -0.127 4.613 4.740 -0.000 0.000 0.181 149 N C 0.718 176.260 175.510 0.053 0.000 1.046 149 N CA 0.979 54.065 53.050 0.059 0.000 0.904 149 N CB 0.381 38.895 38.487 0.045 0.000 0.964 149 N HN 0.489 nan 8.380 nan 0.000 0.444 150 E N -1.010 119.216 120.200 0.044 0.000 2.453 150 E HA 0.042 4.392 4.350 -0.000 0.000 0.211 150 E C 0.636 177.258 176.600 0.037 0.000 0.897 150 E CA -0.437 55.985 56.400 0.036 0.000 1.063 150 E CB 0.126 29.841 29.700 0.026 0.000 1.080 150 E HN 0.021 nan 8.360 nan 0.000 0.512 151 L N 1.138 122.386 121.223 0.043 0.000 2.420 151 L HA 0.375 4.715 4.340 -0.000 0.000 0.198 151 L C 1.112 178.018 176.870 0.059 0.000 1.165 151 L CA 2.028 56.894 54.840 0.044 0.000 0.863 151 L CB 0.095 42.180 42.059 0.043 0.000 1.371 151 L HN 0.423 nan 8.230 nan 0.000 0.536 152 G N -1.101 107.740 108.800 0.069 0.000 2.501 152 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.213 152 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.213 152 G C -1.063 173.900 174.900 0.106 0.000 1.158 152 G CA -0.226 44.944 45.100 0.117 0.000 1.079 152 G HN 1.008 nan 8.290 nan 0.000 0.586 153 V N 0.513 120.501 119.914 0.124 0.000 2.864 153 V HA 0.768 4.888 4.120 -0.000 0.000 0.314 153 V C -0.133 175.985 176.094 0.040 0.000 1.073 153 V CA 0.114 62.474 62.300 0.100 0.000 0.956 153 V CB 1.888 33.815 31.823 0.174 0.000 1.023 153 V HN 2.062 nan 8.190 nan 0.000 0.435 154 V N 3.580 123.506 119.914 0.020 0.000 2.538 154 V HA 0.876 4.996 4.120 -0.000 0.000 0.265 154 V C -0.947 175.128 176.094 -0.031 0.000 0.977 154 V CA -0.421 61.873 62.300 -0.011 0.000 0.852 154 V CB 0.798 32.616 31.823 -0.009 0.000 1.058 154 V HN 0.738 nan 8.190 nan 0.000 0.462 155 V N 2.015 121.884 119.914 -0.075 0.000 2.946 155 V HA 0.825 4.945 4.120 -0.000 0.000 0.258 155 V C -0.616 175.304 176.094 -0.290 0.000 1.726 155 V CA 0.123 62.326 62.300 -0.162 0.000 0.940 155 V CB 2.110 33.895 31.823 -0.064 0.000 1.309 155 V HN 1.528 nan 8.190 nan 0.000 0.458 156 A N 3.372 125.866 122.820 -0.543 0.000 2.466 156 A HA 0.860 5.180 4.320 -0.000 0.000 0.284 156 A C -1.344 175.873 177.584 -0.611 0.000 1.049 156 A CA -0.496 51.270 52.037 -0.452 0.000 0.760 156 A CB 1.130 19.990 19.000 -0.233 0.000 1.274 156 A HN 0.866 nan 8.150 nan 0.000 0.412 157 H N 1.193 120.254 119.070 -0.016 0.000 2.609 157 H HA 0.548 5.104 4.556 -0.000 0.000 0.344 157 H C 0.268 175.588 175.328 -0.013 0.000 1.040 157 H CA -0.284 55.756 56.048 -0.012 0.000 1.216 157 H CB 2.125 31.884 29.762 -0.005 0.000 1.529 157 H HN 0.635 nan 8.280 nan 0.000 0.519 158 S N 0.664 116.417 115.700 0.089 0.000 2.632 158 S HA 0.011 4.481 4.470 -0.000 0.000 0.267 158 S C 1.524 176.154 174.600 0.051 0.000 1.193 158 S CA -0.000 58.226 58.200 0.044 0.000 1.003 158 S CB 0.674 63.885 63.200 0.018 0.000 1.073 158 S HN 0.846 nan 8.310 nan 0.000 0.553 159 E N 0.056 120.278 120.200 0.036 0.000 2.230 159 E HA 0.008 4.358 4.350 -0.000 0.000 0.192 159 E C 1.586 178.203 176.600 0.029 0.000 0.987 159 E CA 1.026 57.447 56.400 0.035 0.000 0.841 159 E CB -0.291 29.429 29.700 0.034 0.000 0.783 159 E HN 0.435 nan 8.360 nan 0.000 0.481 160 S N 0.187 115.903 115.700 0.027 0.000 2.406 160 S HA 0.185 4.655 4.470 -0.000 0.000 0.224 160 S C 1.467 176.079 174.600 0.021 0.000 1.030 160 S CA 0.649 58.862 58.200 0.022 0.000 0.958 160 S CB 0.493 63.706 63.200 0.021 0.000 0.811 160 S HN 0.628 nan 8.310 nan 0.000 0.489 161 G N 0.885 109.702 108.800 0.030 0.000 2.165 161 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.144 161 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.144 161 G C -0.112 174.817 174.900 0.048 0.000 1.049 161 G CA -0.567 44.552 45.100 0.031 0.000 0.741 161 G HN 0.355 nan 8.290 nan 0.000 0.493 162 I N 0.114 120.714 120.570 0.050 0.000 3.244 162 I HA 0.568 4.738 4.170 -0.000 0.000 0.314 162 I C 0.444 176.597 176.117 0.061 0.000 1.043 162 I CA -0.954 60.371 61.300 0.041 0.000 1.099 162 I CB 0.649 38.656 38.000 0.011 0.000 1.449 162 I HN -0.064 nan 8.210 nan 0.000 0.625 163 Q N 1.974 121.787 119.800 0.021 0.000 2.301 163 Q HA 0.641 4.981 4.340 -0.000 0.000 0.267 163 Q C -1.055 174.905 176.000 -0.066 0.000 1.035 163 Q CA -0.532 55.259 55.803 -0.020 0.000 0.856 163 Q CB 2.314 31.044 28.738 -0.013 0.000 1.337 163 Q HN 0.512 nan 8.270 nan 0.000 0.450 164 M N 1.068 120.599 119.600 -0.115 0.000 2.602 164 M HA 0.589 5.069 4.480 -0.000 0.000 0.312 164 M C -0.101 176.135 176.300 -0.106 0.000 1.181 164 M CA -1.255 53.978 55.300 -0.111 0.000 0.910 164 M CB 2.307 34.834 32.600 -0.123 0.000 1.723 164 M HN 0.420 nan 8.290 nan 0.000 0.459 165 V N -0.359 119.499 119.914 -0.094 0.000 2.769 165 V HA 0.797 4.917 4.120 -0.000 0.000 0.312 165 V C -2.809 173.234 176.094 -0.085 0.000 1.058 165 V CA -2.096 60.157 62.300 -0.078 0.000 0.952 165 V CB 1.533 33.319 31.823 -0.062 0.000 1.019 165 V HN 0.697 nan 8.190 nan 0.000 0.445 166 P HA 0.487 nan 4.420 nan 0.000 0.297 166 P C 0.593 177.859 177.300 -0.056 0.000 1.331 166 P CA -0.320 62.734 63.100 -0.076 0.000 0.803 166 P CB 1.623 33.287 31.700 -0.060 0.000 0.929 167 I N 0.856 121.381 120.570 -0.074 0.000 2.830 167 I HA -0.061 4.109 4.170 -0.000 0.000 0.263 167 I C 1.381 177.499 176.117 0.003 0.000 1.230 167 I CA 1.222 62.495 61.300 -0.045 0.000 1.480 167 I CB 0.006 37.967 38.000 -0.066 0.000 1.095 167 I HN 0.414 nan 8.210 nan 0.000 0.455 168 S N -1.199 114.510 115.700 0.015 0.000 2.800 168 S HA 0.120 4.590 4.470 -0.000 0.000 0.293 168 S C -0.235 174.479 174.600 0.191 0.000 1.209 168 S CA -0.723 57.573 58.200 0.160 0.000 0.884 168 S CB 0.042 63.434 63.200 0.320 0.000 1.244 168 S HN 0.367 nan 8.310 nan 0.000 0.540 169 W N 0.302 121.565 121.300 -0.061 0.000 2.519 169 W HA 0.231 4.891 4.660 -0.000 0.000 0.266 169 W C 1.087 177.577 176.519 -0.047 0.000 1.253 169 W CA 0.847 58.168 57.345 -0.041 0.000 1.274 169 W CB -0.273 29.174 29.460 -0.022 0.000 1.114 169 W HN 0.429 nan 8.180 nan 0.000 0.596 170 C N 2.725 121.468 119.300 -0.929 0.000 2.778 170 C HA 0.442 4.902 4.460 -0.000 0.000 0.252 170 C C -0.520 174.032 174.990 -0.730 0.000 1.693 170 C CA -0.368 57.987 59.018 -1.105 0.000 1.724 170 C CB -1.796 24.825 27.740 -1.864 0.000 3.153 170 C HN 0.292 nan 8.230 nan 0.000 0.493 171 E N 0.430 120.355 120.200 -0.459 0.000 2.392 171 E HA 0.598 4.948 4.350 -0.000 0.000 0.279 171 E C -1.400 175.054 176.600 -0.243 0.000 0.964 171 E CA -0.561 55.595 56.400 -0.406 0.000 0.777 171 E CB 2.007 31.442 29.700 -0.441 0.000 1.249 171 E HN 0.117 nan 8.360 nan 0.000 0.449 172 M N 1.627 121.094 119.600 -0.222 0.000 2.531 172 M HA 0.373 4.853 4.480 -0.000 0.000 0.286 172 M C -1.544 174.660 176.300 -0.160 0.000 1.232 172 M CA -0.314 54.889 55.300 -0.162 0.000 0.877 172 M CB 2.575 35.088 32.600 -0.145 0.000 1.726 172 M HN 0.436 nan 8.290 nan 0.000 0.463 173 Q N 0.781 120.494 119.800 -0.144 0.000 2.435 173 Q HA 0.706 5.046 4.340 -0.000 0.000 0.282 173 Q C -1.722 174.191 176.000 -0.144 0.000 1.020 173 Q CA -0.871 54.837 55.803 -0.158 0.000 0.820 173 Q CB 2.041 30.656 28.738 -0.205 0.000 1.436 173 Q HN 1.019 nan 8.270 nan 0.000 0.395 174 C N 0.920 120.134 119.300 -0.143 0.000 2.358 174 C HA 0.671 5.131 4.460 -0.000 0.000 0.342 174 C C -1.221 173.684 174.990 -0.142 0.000 1.234 174 C CA -1.481 57.473 59.018 -0.107 0.000 1.969 174 C CB 0.927 28.631 27.740 -0.060 0.000 2.346 174 C HN 0.737 nan 8.230 nan 0.000 0.525 175 P HA -0.091 nan 4.420 nan 0.000 0.218 175 P C 1.315 178.607 177.300 -0.014 0.000 1.152 175 P CA 1.406 64.466 63.100 -0.068 0.000 0.826 175 P CB 0.274 31.953 31.700 -0.034 0.000 0.790 176 K N 0.360 120.757 120.400 -0.005 0.000 1.981 176 K HA -0.079 4.241 4.320 -0.000 0.000 0.227 176 K C 1.417 178.045 176.600 0.047 0.000 1.030 176 K CA 1.633 57.932 56.287 0.021 0.000 1.042 176 K CB -1.345 31.164 32.500 0.015 0.000 0.749 176 K HN 0.029 nan 8.250 nan 0.000 0.445 177 T N -0.418 114.159 114.554 0.038 0.000 2.698 177 T HA 0.025 4.375 4.350 -0.000 0.000 0.295 177 T C -0.677 174.074 174.700 0.085 0.000 1.007 177 T CA -0.375 61.766 62.100 0.069 0.000 0.980 177 T CB 0.143 69.040 68.868 0.049 0.000 1.036 177 T HN 0.373 nan 8.240 nan 0.000 0.526 178 H N 1.080 120.152 119.070 0.003 0.000 2.708 178 H HA 0.365 4.921 4.556 -0.000 0.000 0.320 178 H C -0.869 174.458 175.328 -0.000 0.000 0.991 178 H CA -0.410 55.637 56.048 -0.002 0.000 1.243 178 H CB 0.945 30.707 29.762 -0.001 0.000 1.446 178 H HN 0.524 nan 8.280 nan 0.000 0.502 179 T N 5.641 120.173 114.554 -0.037 0.000 2.847 179 T HA 0.234 4.584 4.350 -0.000 0.000 0.291 179 T C -0.129 174.540 174.700 -0.051 0.000 0.998 179 T CA -0.810 61.285 62.100 -0.009 0.000 0.967 179 T CB 0.882 69.740 68.868 -0.017 0.000 0.954 179 T HN 0.430 nan 8.240 nan 0.000 0.441 180 K N 3.393 123.790 120.400 -0.006 0.000 2.299 180 K HA 0.387 4.707 4.320 -0.000 0.000 0.268 180 K C 0.065 176.633 176.600 -0.054 0.000 1.075 180 K CA -0.592 55.656 56.287 -0.066 0.000 0.936 180 K CB 1.488 33.984 32.500 -0.006 0.000 1.228 180 K HN 0.569 nan 8.250 nan 0.000 0.454 181 E N 3.160 123.274 120.200 -0.142 0.000 2.320 181 E HA 0.380 4.730 4.350 -0.000 0.000 0.264 181 E C -1.265 175.203 176.600 -0.220 0.000 0.923 181 E CA -0.825 55.550 56.400 -0.042 0.000 0.796 181 E CB 1.094 30.766 29.700 -0.046 0.000 1.262 181 E HN 0.201 nan 8.360 nan 0.000 0.428 182 F N 1.566 121.366 119.950 -0.251 0.000 2.426 182 F HA 0.532 5.059 4.527 -0.000 0.000 0.348 182 F C 0.264 175.859 175.800 -0.342 0.000 1.124 182 F CA -0.715 57.095 58.000 -0.316 0.000 1.008 182 F CB 1.314 40.109 39.000 -0.343 0.000 1.139 182 F HN 0.145 nan 8.300 nan 0.000 0.452 183 R N 1.863 122.233 120.500 -0.217 0.000 2.522 183 R HA 0.177 4.517 4.340 -0.000 0.000 0.283 183 R C -0.726 175.433 176.300 -0.235 0.000 1.074 183 R CA -0.951 55.017 56.100 -0.220 0.000 0.925 183 R CB 2.354 32.565 30.300 -0.149 0.000 1.205 183 R HN 0.444 nan 8.270 nan 0.000 0.436 184 K N 3.687 123.949 120.400 -0.230 0.000 2.062 184 K HA 0.050 4.370 4.320 -0.000 0.000 0.251 184 K C 0.390 176.969 176.600 -0.036 0.000 1.113 184 K CA 0.176 56.379 56.287 -0.140 0.000 1.096 184 K CB -0.222 32.261 32.500 -0.028 0.000 1.099 184 K HN 0.342 nan 8.250 nan 0.000 0.350 185 V N 0.000 119.861 119.914 -0.088 0.000 2.409 185 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 185 V CA 0.000 62.278 62.300 -0.036 0.000 1.235 185 V CB 0.000 31.803 31.823 -0.034 0.000 1.184 185 V HN 0.000 nan 8.190 nan 0.000 0.556