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 2clz_1_H DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RFISVGYVDN TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE cEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTcVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL TLRWEPPPS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.944 3.960 -0.027 0.000 0.244 1 G C 0.000 174.656 174.900 -0.407 0.000 0.946 1 G CA 0.000 44.980 45.100 -0.200 0.000 0.502 2 P HA 0.574 nan 4.420 nan 0.000 0.279 2 P C -1.065 175.909 177.300 -0.544 0.000 1.252 2 P CA -0.165 62.723 63.100 -0.353 0.000 0.811 2 P CB 1.275 32.894 31.700 -0.135 0.000 1.035 3 H N -1.392 117.696 119.070 0.029 0.000 2.946 3 H HA 0.671 5.216 4.556 -0.019 0.000 0.365 3 H C -0.481 174.888 175.328 0.068 0.000 1.197 3 H CA -0.672 55.399 56.048 0.038 0.000 1.131 3 H CB 1.939 31.711 29.762 0.017 0.000 1.849 3 H HN 0.453 nan 8.280 nan 0.000 0.555 4 S N 1.193 117.029 115.700 0.228 0.000 2.536 4 S HA 0.508 4.962 4.470 -0.027 0.000 0.271 4 S C -1.854 172.866 174.600 0.199 0.000 1.134 4 S CA -0.875 57.448 58.200 0.206 0.000 0.897 4 S CB 1.713 65.057 63.200 0.241 0.000 1.094 4 S HN 0.480 nan 8.310 nan 0.000 0.473 5 L N 2.225 123.572 121.223 0.206 0.000 2.305 5 L HA 0.745 5.069 4.340 -0.027 0.000 0.284 5 L C -0.584 176.465 176.870 0.299 0.000 1.013 5 L CA -0.222 54.761 54.840 0.239 0.000 0.819 5 L CB 1.119 43.359 42.059 0.303 0.000 1.227 5 L HN 0.900 nan 8.230 nan 0.000 0.417 6 R N 4.087 124.771 120.500 0.306 0.000 2.621 6 R HA 0.523 4.847 4.340 -0.027 0.000 0.284 6 R C -1.762 174.753 176.300 0.358 0.000 0.998 6 R CA -0.565 55.812 56.100 0.461 0.000 0.895 6 R CB 1.977 32.637 30.300 0.600 0.000 1.195 6 R HN 0.493 nan 8.270 nan 0.000 0.450 7 Y N 2.149 122.804 120.300 0.591 0.000 2.335 7 Y HA 0.438 4.973 4.550 -0.025 0.000 0.338 7 Y C -0.612 175.630 175.900 0.570 0.000 0.977 7 Y CA -0.620 57.799 58.100 0.531 0.000 1.114 7 Y CB 1.225 39.883 38.460 0.329 0.000 1.182 7 Y HN 0.394 nan 8.280 nan 0.000 0.463 8 F N 3.104 123.287 119.950 0.388 0.000 2.375 8 F HA 0.567 5.078 4.527 -0.028 0.000 0.361 8 F C -0.523 175.374 175.800 0.162 0.000 1.117 8 F CA -1.303 56.864 58.000 0.278 0.000 1.037 8 F CB 1.107 40.308 39.000 0.334 0.000 1.192 8 F HN 0.078 nan 8.300 nan 0.000 0.452 9 V N 2.607 122.634 119.914 0.189 0.000 2.555 9 V HA 0.681 4.785 4.120 -0.027 0.000 0.302 9 V C -0.258 175.868 176.094 0.054 0.000 1.038 9 V CA -0.641 61.645 62.300 -0.024 0.000 0.887 9 V CB 2.078 33.820 31.823 -0.134 0.000 0.991 9 V HN 0.708 nan 8.190 nan 0.000 0.434 10 T N 3.177 117.668 114.554 -0.105 0.000 2.886 10 T HA 0.784 5.118 4.350 -0.027 0.000 0.292 10 T C -0.381 174.369 174.700 0.083 0.000 1.012 10 T CA -0.399 61.746 62.100 0.075 0.000 0.982 10 T CB 1.820 70.715 68.868 0.044 0.000 1.018 10 T HN 1.014 nan 8.240 nan 0.000 0.451 11 A N 2.310 125.358 122.820 0.381 0.000 2.355 11 A HA 0.845 5.149 4.320 -0.027 0.000 0.317 11 A C -0.939 176.796 177.584 0.253 0.000 1.094 11 A CA -0.700 51.571 52.037 0.391 0.000 0.764 11 A CB 1.245 20.636 19.000 0.652 0.000 1.230 11 A HN 0.679 nan 8.150 nan 0.000 0.448 12 V N 2.549 122.576 119.914 0.188 0.000 2.443 12 V HA 0.422 4.525 4.120 -0.027 0.000 0.293 12 V C 0.448 176.613 176.094 0.119 0.000 1.021 12 V CA -0.488 61.888 62.300 0.128 0.000 0.848 12 V CB 1.431 33.299 31.823 0.076 0.000 0.998 12 V HN 1.087 nan 8.190 nan 0.000 0.424 13 S N 4.930 120.704 115.700 0.123 0.000 2.576 13 S HA 0.493 4.947 4.470 -0.027 0.000 0.276 13 S C 0.143 174.780 174.600 0.062 0.000 1.339 13 S CA -0.534 57.730 58.200 0.106 0.000 1.039 13 S CB 0.707 63.990 63.200 0.137 0.000 0.902 13 S HN 0.729 nan 8.310 nan 0.000 0.516 14 R N 1.316 121.848 120.500 0.054 0.000 2.701 14 R HA 0.288 4.612 4.340 -0.027 0.000 0.281 14 R C -2.853 173.464 176.300 0.029 0.000 1.367 14 R CA -1.545 54.574 56.100 0.031 0.000 1.510 14 R CB 0.879 31.196 30.300 0.029 0.000 1.306 14 R HN 0.552 nan 8.270 nan 0.000 0.682 15 P HA -0.040 nan 4.420 nan 0.000 0.264 15 P C 0.867 178.179 177.300 0.021 0.000 1.193 15 P CA 1.147 64.266 63.100 0.033 0.000 0.763 15 P CB 0.922 32.647 31.700 0.041 0.000 0.810 16 G N 2.630 111.442 108.800 0.020 0.000 2.184 16 G HA2 -0.263 3.681 3.960 -0.027 0.000 0.264 16 G HA3 -0.263 3.681 3.960 -0.027 0.000 0.264 16 G C 0.343 175.250 174.900 0.011 0.000 0.975 16 G CA 0.248 45.356 45.100 0.014 0.000 0.642 16 G HN 0.527 nan 8.290 nan 0.000 0.536 17 L N -0.068 121.162 121.223 0.013 0.000 3.267 17 L HA 0.575 4.899 4.340 -0.027 0.000 0.289 17 L C 1.203 178.081 176.870 0.014 0.000 1.260 17 L CA 0.160 55.007 54.840 0.010 0.000 1.034 17 L CB 0.320 42.383 42.059 0.007 0.000 1.413 17 L HN 1.102 nan 8.230 nan 0.000 0.594 18 G N -0.089 108.721 108.800 0.017 0.000 2.483 18 G HA2 -0.127 3.817 3.960 -0.027 0.000 0.521 18 G HA3 -0.127 3.817 3.960 -0.027 0.000 0.521 18 G C -0.762 174.156 174.900 0.029 0.000 1.278 18 G CA -0.944 44.168 45.100 0.020 0.000 0.965 18 G HN -0.012 nan 8.290 nan 0.000 0.504 19 E N 0.781 121.000 120.200 0.033 0.000 2.392 19 E HA 0.364 4.698 4.350 -0.027 0.000 0.259 19 E C -1.925 174.714 176.600 0.065 0.000 1.108 19 E CA -1.075 55.352 56.400 0.045 0.000 0.916 19 E CB 0.146 29.872 29.700 0.042 0.000 0.989 19 E HN 0.255 nan 8.360 nan 0.000 0.432 20 P HA -0.034 nan 4.420 nan 0.000 0.265 20 P C -0.078 177.306 177.300 0.141 0.000 1.187 20 P CA 0.371 63.542 63.100 0.119 0.000 0.766 20 P CB 0.441 32.232 31.700 0.152 0.000 0.820 21 R N 3.312 123.892 120.500 0.133 0.000 2.298 21 R HA 0.308 4.632 4.340 -0.027 0.000 0.310 21 R C -1.062 175.361 176.300 0.206 0.000 1.068 21 R CA -0.316 55.862 56.100 0.131 0.000 0.957 21 R CB -0.295 30.048 30.300 0.071 0.000 1.003 21 R HN 0.439 nan 8.270 nan 0.000 0.454 22 F N 5.954 125.944 119.950 0.066 0.000 2.449 22 F HA 0.505 5.016 4.527 -0.026 0.000 0.342 22 F C -0.894 174.954 175.800 0.080 0.000 1.127 22 F CA -0.782 57.263 58.000 0.074 0.000 0.975 22 F CB 0.893 39.937 39.000 0.073 0.000 1.146 22 F HN 0.347 nan 8.300 nan 0.000 0.444 23 I N 4.859 125.082 120.570 -0.579 0.000 2.466 23 I HA 0.340 4.494 4.170 -0.027 0.000 0.289 23 I C -0.789 174.955 176.117 -0.621 0.000 1.026 23 I CA -0.731 60.319 61.300 -0.417 0.000 1.078 23 I CB 2.135 40.028 38.000 -0.178 0.000 1.249 23 I HN 0.520 nan 8.210 nan 0.000 0.429 24 S N 5.618 121.074 115.700 -0.406 0.000 2.605 24 S HA 0.757 5.211 4.470 -0.027 0.000 0.308 24 S C -0.997 173.610 174.600 0.011 0.000 1.113 24 S CA -0.440 57.626 58.200 -0.223 0.000 1.049 24 S CB 1.206 64.302 63.200 -0.174 0.000 1.001 24 S HN 0.318 nan 8.310 nan 0.000 0.480 25 V N 3.797 123.800 119.914 0.148 0.000 2.588 25 V HA 0.786 4.890 4.120 -0.027 0.000 0.304 25 V C 0.714 176.842 176.094 0.057 0.000 1.042 25 V CA -0.664 61.667 62.300 0.051 0.000 0.877 25 V CB 1.769 33.561 31.823 -0.051 0.000 0.996 25 V HN 0.947 nan 8.190 nan 0.000 0.425 26 G N 2.450 111.109 108.800 -0.236 0.000 2.388 26 G HA2 0.681 4.625 3.960 -0.027 0.000 0.330 26 G HA3 0.681 4.625 3.960 -0.027 0.000 0.330 26 G C -1.757 172.934 174.900 -0.348 0.000 1.142 26 G CA -0.357 44.455 45.100 -0.480 0.000 0.908 26 G HN 0.490 nan 8.290 nan 0.000 0.473 27 Y N 0.425 120.832 120.300 0.178 0.000 2.391 27 Y HA 0.474 5.008 4.550 -0.026 0.000 0.341 27 Y C -0.119 175.868 175.900 0.146 0.000 0.965 27 Y CA -0.862 57.383 58.100 0.240 0.000 1.067 27 Y CB 2.771 41.254 38.460 0.038 0.000 1.199 27 Y HN 0.336 nan 8.280 nan 0.000 0.450 28 V N 3.467 123.475 119.914 0.156 0.000 2.384 28 V HA 0.228 4.332 4.120 -0.027 0.000 0.287 28 V C -0.683 175.503 176.094 0.152 0.000 1.020 28 V CA -1.012 61.288 62.300 0.000 0.000 0.850 28 V CB 1.161 32.846 31.823 -0.230 0.000 0.987 28 V HN 0.894 nan 8.190 nan 0.000 0.436 29 D N 4.848 125.346 120.400 0.163 0.000 2.686 29 D HA -0.198 4.426 4.640 -0.027 0.000 0.235 29 D C 0.805 177.205 176.300 0.167 0.000 1.160 29 D CA 1.137 55.239 54.000 0.170 0.000 0.645 29 D CB -0.992 39.913 40.800 0.176 0.000 1.039 29 D HN 0.845 nan 8.370 nan 0.000 0.423 30 N N -2.710 116.092 118.700 0.170 0.000 2.828 30 N HA -0.187 4.537 4.740 -0.027 0.000 0.248 30 N C -0.442 175.232 175.510 0.274 0.000 1.044 30 N CA 1.618 54.728 53.050 0.100 0.000 0.851 30 N CB -1.413 37.082 38.487 0.013 0.000 1.136 30 N HN 0.391 nan 8.380 nan 0.000 0.572 31 T N 0.997 115.780 114.554 0.382 0.000 2.770 31 T HA 0.214 4.548 4.350 -0.027 0.000 0.283 31 T C 0.225 175.151 174.700 0.376 0.000 0.988 31 T CA -0.549 61.790 62.100 0.399 0.000 0.957 31 T CB 2.210 71.290 68.868 0.355 0.000 0.930 31 T HN 0.111 nan 8.240 nan 0.000 0.443 32 E N 2.625 122.950 120.200 0.209 0.000 2.417 32 E HA 0.082 4.416 4.350 -0.027 0.000 0.261 32 E C 0.017 176.625 176.600 0.014 0.000 1.000 32 E CA 0.046 56.337 56.400 -0.182 0.000 0.919 32 E CB 0.263 29.807 29.700 -0.261 0.000 0.955 32 E HN 0.692 nan 8.360 nan 0.000 0.455 33 F N 3.863 123.654 119.950 -0.264 0.000 2.834 33 F HA 0.247 4.759 4.527 -0.024 0.000 0.332 33 F C -0.667 174.987 175.800 -0.243 0.000 1.056 33 F CA -0.249 57.567 58.000 -0.306 0.000 1.178 33 F CB 0.301 39.096 39.000 -0.342 0.000 1.037 33 F HN 0.133 nan 8.300 nan 0.000 0.580 34 V N -0.365 119.085 119.914 -0.773 0.000 3.087 34 V HA 0.724 4.828 4.120 -0.027 0.000 0.306 34 V C -1.017 175.052 176.094 -0.042 0.000 1.187 34 V CA -1.141 60.940 62.300 -0.365 0.000 0.999 34 V CB 1.871 33.399 31.823 -0.491 0.000 1.049 34 V HN 0.471 nan 8.190 nan 0.000 0.431 35 R N 2.195 122.795 120.500 0.168 0.000 2.626 35 R HA 0.689 5.013 4.340 -0.027 0.000 0.274 35 R C -2.536 173.644 176.300 -0.199 0.000 1.031 35 R CA -0.571 55.533 56.100 0.007 0.000 0.898 35 R CB 2.464 32.703 30.300 -0.102 0.000 1.222 35 R HN 0.901 nan 8.270 nan 0.000 0.455 36 F N 3.258 122.801 119.950 -0.679 0.000 2.507 36 F HA 0.450 4.961 4.527 -0.027 0.000 0.325 36 F C -1.302 174.294 175.800 -0.341 0.000 1.116 36 F CA -0.511 57.096 58.000 -0.654 0.000 0.930 36 F CB 1.810 40.179 39.000 -1.052 0.000 1.146 36 F HN 0.459 nan 8.300 nan 0.000 0.447 37 D N 3.067 123.023 120.400 -0.740 0.000 2.686 37 D HA 0.137 4.761 4.640 -0.027 0.000 0.249 37 D C 0.522 176.479 176.300 -0.572 0.000 1.260 37 D CA -0.072 53.663 54.000 -0.442 0.000 0.910 37 D CB 2.105 42.741 40.800 -0.273 0.000 1.323 37 D HN 0.579 nan 8.370 nan 0.000 0.561 38 S N 2.509 118.074 115.700 -0.224 0.000 2.469 38 S HA -0.162 4.292 4.470 -0.027 0.000 0.238 38 S C 0.960 175.501 174.600 -0.098 0.000 0.998 38 S CA 0.850 59.004 58.200 -0.077 0.000 0.957 38 S CB 0.087 63.426 63.200 0.231 0.000 0.764 38 S HN 0.354 nan 8.310 nan 0.000 0.514 39 D N 1.906 122.240 120.400 -0.110 0.000 2.355 39 D HA 0.416 5.040 4.640 -0.027 0.000 0.218 39 D C 0.906 177.139 176.300 -0.112 0.000 1.004 39 D CA 0.539 54.490 54.000 -0.083 0.000 0.880 39 D CB 0.003 40.768 40.800 -0.059 0.000 0.911 39 D HN 0.628 nan 8.370 nan 0.000 0.528 40 A N 0.628 123.342 122.820 -0.177 0.000 2.448 40 A HA 0.030 4.334 4.320 -0.027 0.000 0.239 40 A C 1.375 178.882 177.584 -0.129 0.000 1.080 40 A CA -0.051 51.883 52.037 -0.170 0.000 0.779 40 A CB 0.424 19.279 19.000 -0.242 0.000 1.026 40 A HN 0.081 nan 8.150 nan 0.000 0.499 41 E N 0.371 120.511 120.200 -0.100 0.000 2.015 41 E HA -0.160 4.174 4.350 -0.027 0.000 0.191 41 E C 0.160 176.724 176.600 -0.060 0.000 0.991 41 E CA 1.402 57.761 56.400 -0.068 0.000 0.802 41 E CB -0.021 29.645 29.700 -0.056 0.000 0.759 41 E HN 0.668 nan 8.360 nan 0.000 0.447 42 N N 1.296 119.957 118.700 -0.066 0.000 2.898 42 N HA 0.111 4.835 4.740 -0.027 0.000 0.245 42 N C -2.689 172.779 175.510 -0.069 0.000 1.185 42 N CA -2.122 50.900 53.050 -0.046 0.000 0.879 42 N CB 0.730 39.201 38.487 -0.026 0.000 1.157 42 N HN -0.158 nan 8.380 nan 0.000 0.503 43 P HA 0.118 nan 4.420 nan 0.000 0.262 43 P C -0.706 176.530 177.300 -0.107 0.000 1.199 43 P CA 0.191 63.124 63.100 -0.277 0.000 0.763 43 P CB 0.630 32.085 31.700 -0.409 0.000 0.790 44 R N 2.604 123.017 120.500 -0.145 0.000 2.744 44 R HA 0.329 4.653 4.340 -0.027 0.000 0.279 44 R C -0.469 175.951 176.300 0.200 0.000 0.977 44 R CA -1.017 55.157 56.100 0.124 0.000 0.906 44 R CB 1.209 31.545 30.300 0.060 0.000 1.197 44 R HN 0.481 nan 8.270 nan 0.000 0.463 45 Y N 1.637 122.182 120.300 0.408 0.000 2.465 45 Y HA 0.002 4.535 4.550 -0.027 0.000 0.331 45 Y C 0.541 176.562 175.900 0.201 0.000 1.102 45 Y CA 0.714 59.045 58.100 0.385 0.000 1.358 45 Y CB 0.736 39.426 38.460 0.383 0.000 1.213 45 Y HN 0.252 nan 8.280 nan 0.000 0.525 46 E N 7.090 127.458 120.200 0.280 0.000 2.256 46 E HA 0.310 4.644 4.350 -0.027 0.000 0.267 46 E C -2.692 173.798 176.600 -0.183 0.000 0.892 46 E CA -2.182 54.112 56.400 -0.177 0.000 0.775 46 E CB 1.771 31.357 29.700 -0.190 0.000 1.207 46 E HN 0.360 nan 8.360 nan 0.000 0.420 47 P HA 0.201 nan 4.420 nan 0.000 0.275 47 P C 0.059 177.239 177.300 -0.200 0.000 1.227 47 P CA -0.261 62.703 63.100 -0.227 0.000 0.781 47 P CB 1.019 32.546 31.700 -0.289 0.000 0.906 48 R N 0.781 121.167 120.500 -0.190 0.000 2.535 48 R HA 0.473 4.797 4.340 -0.027 0.000 0.323 48 R C 0.169 176.361 176.300 -0.180 0.000 0.979 48 R CA -0.238 55.760 56.100 -0.171 0.000 1.120 48 R CB 0.730 30.935 30.300 -0.158 0.000 1.306 48 R HN 0.525 nan 8.270 nan 0.000 0.540 49 A N 0.402 123.048 122.820 -0.291 0.000 2.414 49 A HA 0.559 4.863 4.320 -0.027 0.000 0.306 49 A C 0.464 177.806 177.584 -0.403 0.000 1.054 49 A CA -0.607 51.197 52.037 -0.387 0.000 0.724 49 A CB 1.876 20.442 19.000 -0.724 0.000 1.267 49 A HN -0.041 nan 8.150 nan 0.000 0.418 50 R N 1.256 121.638 120.500 -0.197 0.000 2.120 50 R HA -0.107 4.217 4.340 -0.027 0.000 0.234 50 R C 1.826 178.126 176.300 0.001 0.000 1.123 50 R CA 2.634 58.692 56.100 -0.069 0.000 0.975 50 R CB -0.201 30.111 30.300 0.020 0.000 0.866 50 R HN 0.937 nan 8.270 nan 0.000 0.446 51 W N -1.643 119.699 121.300 0.070 0.000 2.421 51 W HA -0.119 4.526 4.660 -0.024 0.000 0.270 51 W C 0.673 177.261 176.519 0.115 0.000 1.233 51 W CA 0.382 57.774 57.345 0.078 0.000 1.226 51 W CB -0.579 28.919 29.460 0.062 0.000 1.121 51 W HN 0.012 nan 8.180 nan 0.000 0.579 52 M N 1.522 120.979 119.600 -0.239 0.000 2.557 52 M HA -0.049 4.415 4.480 -0.027 0.000 0.259 52 M C 1.490 177.917 176.300 0.212 0.000 1.086 52 M CA 0.997 56.256 55.300 -0.068 0.000 1.096 52 M CB -0.919 31.555 32.600 -0.210 0.000 1.424 52 M HN 0.164 nan 8.290 nan 0.000 0.488 53 E N 0.335 120.622 120.200 0.145 0.000 2.478 53 E HA -0.166 4.168 4.350 -0.027 0.000 0.198 53 E C 1.675 178.402 176.600 0.212 0.000 1.046 53 E CA 0.418 56.926 56.400 0.180 0.000 0.870 53 E CB -0.010 29.726 29.700 0.059 0.000 0.818 53 E HN 0.663 nan 8.360 nan 0.000 0.527 54 Q N 0.769 120.686 119.800 0.194 0.000 2.444 54 Q HA 0.036 4.360 4.340 -0.027 0.000 0.206 54 Q C 0.014 176.100 176.000 0.145 0.000 0.948 54 Q CA 0.357 56.258 55.803 0.163 0.000 0.946 54 Q CB 0.200 29.029 28.738 0.151 0.000 1.027 54 Q HN 0.030 nan 8.270 nan 0.000 0.513 55 E N 1.942 122.222 120.200 0.133 0.000 2.316 55 E HA 0.253 4.587 4.350 -0.027 0.000 0.275 55 E C 0.145 176.844 176.600 0.166 0.000 1.029 55 E CA 0.131 56.519 56.400 -0.021 0.000 0.871 55 E CB 1.211 30.558 29.700 -0.588 0.000 1.022 55 E HN 0.352 nan 8.360 nan 0.000 0.418 56 G N 2.979 111.863 108.800 0.141 0.000 2.616 56 G HA2 0.147 4.091 3.960 -0.027 0.000 0.268 56 G HA3 0.147 4.091 3.960 -0.027 0.000 0.268 56 G C -1.605 173.484 174.900 0.315 0.000 1.213 56 G CA -0.980 44.253 45.100 0.220 0.000 0.926 56 G HN 0.288 nan 8.290 nan 0.000 0.523 57 P HA -0.031 nan 4.420 nan 0.000 0.221 57 P C 1.279 178.735 177.300 0.260 0.000 1.145 57 P CA 1.114 64.422 63.100 0.347 0.000 0.795 57 P CB 0.277 32.105 31.700 0.213 0.000 0.775 58 E N -2.158 118.149 120.200 0.178 0.000 2.216 58 E HA -0.167 4.167 4.350 -0.027 0.000 0.192 58 E C 1.762 178.404 176.600 0.069 0.000 0.988 58 E CA 0.445 56.915 56.400 0.116 0.000 0.834 58 E CB -0.540 29.218 29.700 0.097 0.000 0.772 58 E HN 0.303 nan 8.360 nan 0.000 0.479 59 Y N 0.028 120.272 120.300 -0.093 0.000 2.114 59 Y HA -0.279 4.255 4.550 -0.027 0.000 0.284 59 Y C 1.561 177.270 175.900 -0.319 0.000 1.143 59 Y CA 1.815 59.739 58.100 -0.293 0.000 1.135 59 Y CB -0.331 37.810 38.460 -0.533 0.000 0.980 59 Y HN 0.054 nan 8.280 nan 0.000 0.499 60 W N 0.388 121.812 121.300 0.206 0.000 2.363 60 W HA -0.127 4.517 4.660 -0.028 0.000 0.296 60 W C 2.457 178.996 176.519 0.033 0.000 1.212 60 W CA 1.137 58.558 57.345 0.126 0.000 1.260 60 W CB -0.474 29.093 29.460 0.178 0.000 1.131 60 W HN 0.118 nan 8.180 nan 0.000 0.530 61 E N 0.939 121.269 120.200 0.217 0.000 2.051 61 E HA -0.187 4.146 4.350 -0.027 0.000 0.192 61 E C 2.093 178.704 176.600 0.019 0.000 0.991 61 E CA 1.505 57.976 56.400 0.118 0.000 0.799 61 E CB -0.251 29.507 29.700 0.097 0.000 0.748 61 E HN 0.090 nan 8.360 nan 0.000 0.449 62 R N -0.195 120.263 120.500 -0.071 0.000 2.081 62 R HA -0.106 4.218 4.340 -0.027 0.000 0.235 62 R C 1.965 178.134 176.300 -0.219 0.000 1.131 62 R CA 1.535 57.545 56.100 -0.151 0.000 0.960 62 R CB -0.050 30.128 30.300 -0.204 0.000 0.856 62 R HN 0.179 nan 8.270 nan 0.000 0.436 63 E N -0.610 119.393 120.200 -0.330 0.000 2.230 63 E HA -0.047 4.287 4.350 -0.027 0.000 0.192 63 E C 1.876 178.473 176.600 -0.004 0.000 0.987 63 E CA 0.912 57.106 56.400 -0.343 0.000 0.841 63 E CB -0.171 29.087 29.700 -0.736 0.000 0.783 63 E HN 0.250 nan 8.360 nan 0.000 0.481 64 T N 1.827 116.451 114.554 0.116 0.000 2.708 64 T HA -0.133 4.201 4.350 -0.027 0.000 0.266 64 T C 1.744 176.442 174.700 -0.004 0.000 1.037 64 T CA 1.091 63.303 62.100 0.187 0.000 1.146 64 T CB -0.003 69.016 68.868 0.253 0.000 0.865 64 T HN 0.043 nan 8.240 nan 0.000 0.435 65 Q N 0.874 120.656 119.800 -0.030 0.000 2.119 65 Q HA -0.014 4.310 4.340 -0.027 0.000 0.201 65 Q C 2.275 178.191 176.000 -0.141 0.000 0.972 65 Q CA 1.217 56.976 55.803 -0.074 0.000 0.847 65 Q CB -0.346 28.360 28.738 -0.054 0.000 0.903 65 Q HN 0.516 nan 8.270 nan 0.000 0.433 66 K N 0.282 120.586 120.400 -0.160 0.000 2.057 66 K HA -0.109 4.195 4.320 -0.027 0.000 0.207 66 K C 1.940 178.389 176.600 -0.253 0.000 1.049 66 K CA 1.265 57.435 56.287 -0.196 0.000 0.931 66 K CB -0.042 32.324 32.500 -0.223 0.000 0.714 66 K HN 0.121 nan 8.250 nan 0.000 0.440 67 A N 1.329 123.967 122.820 -0.304 0.000 1.930 67 A HA -0.146 4.157 4.320 -0.027 0.000 0.217 67 A C 1.882 179.007 177.584 -0.765 0.000 1.175 67 A CA 1.527 53.231 52.037 -0.556 0.000 0.627 67 A CB -0.296 18.103 19.000 -1.001 0.000 0.815 67 A HN 0.315 nan 8.150 nan 0.000 0.443 68 K N -0.744 119.320 120.400 -0.560 0.000 2.057 68 K HA -0.082 4.222 4.320 -0.027 0.000 0.207 68 K C 2.118 178.514 176.600 -0.341 0.000 1.049 68 K CA 1.063 57.122 56.287 -0.380 0.000 0.931 68 K CB -0.401 32.004 32.500 -0.159 0.000 0.714 68 K HN 0.462 nan 8.250 nan 0.000 0.440 69 G N 1.468 110.104 108.800 -0.274 0.000 2.402 69 G HA2 -0.243 3.701 3.960 -0.027 0.000 0.216 69 G HA3 -0.243 3.701 3.960 -0.027 0.000 0.216 69 G C 1.325 176.077 174.900 -0.247 0.000 1.162 69 G CA 0.663 45.637 45.100 -0.210 0.000 0.777 69 G HN 0.188 nan 8.290 nan 0.000 0.539 70 N N 0.501 118.998 118.700 -0.338 0.000 2.188 70 N HA -0.078 4.646 4.740 -0.027 0.000 0.184 70 N C 2.011 177.133 175.510 -0.647 0.000 1.018 70 N CA 1.155 54.000 53.050 -0.343 0.000 0.858 70 N CB -0.338 37.984 38.487 -0.275 0.000 0.989 70 N HN 0.617 nan 8.380 nan 0.000 0.426 71 E N 0.629 120.107 120.200 -1.204 0.000 2.085 71 E HA -0.281 4.053 4.350 -0.027 0.000 0.194 71 E C 1.813 178.160 176.600 -0.422 0.000 0.994 71 E CA 1.258 56.858 56.400 -1.334 0.000 0.801 71 E CB 0.042 29.096 29.700 -1.077 0.000 0.743 71 E HN 0.171 nan 8.360 nan 0.000 0.453 72 Q N 0.519 120.154 119.800 -0.276 0.000 2.084 72 Q HA -0.112 4.212 4.340 -0.027 0.000 0.202 72 Q C 2.143 178.134 176.000 -0.015 0.000 0.978 72 Q CA 2.324 58.062 55.803 -0.107 0.000 0.844 72 Q CB -0.412 28.269 28.738 -0.096 0.000 0.898 72 Q HN 0.157 nan 8.270 nan 0.000 0.426 73 S N -0.372 115.340 115.700 0.020 0.000 2.359 73 S HA -0.120 4.334 4.470 -0.027 0.000 0.224 73 S C 1.615 176.356 174.600 0.235 0.000 1.035 73 S CA 1.419 59.699 58.200 0.133 0.000 1.018 73 S CB -0.530 62.786 63.200 0.193 0.000 0.876 73 S HN 0.475 nan 8.310 nan 0.000 0.448 74 F N 1.312 121.266 119.950 0.007 0.000 2.186 74 F HA -0.062 4.448 4.527 -0.027 0.000 0.299 74 F C 2.695 178.531 175.800 0.059 0.000 1.090 74 F CA 0.966 59.023 58.000 0.095 0.000 1.307 74 F CB -0.127 39.011 39.000 0.231 0.000 1.019 74 F HN 0.080 nan 8.300 nan 0.000 0.489 75 R N 0.489 121.106 120.500 0.195 0.000 2.083 75 R HA -0.169 4.155 4.340 -0.027 0.000 0.237 75 R C 2.036 178.360 176.300 0.040 0.000 1.137 75 R CA 1.813 57.974 56.100 0.101 0.000 0.951 75 R CB -0.558 29.773 30.300 0.052 0.000 0.851 75 R HN 0.142 nan 8.270 nan 0.000 0.434 76 V N 1.569 121.495 119.914 0.020 0.000 2.343 76 V HA -0.239 3.865 4.120 -0.027 0.000 0.247 76 V C 1.755 177.797 176.094 -0.086 0.000 1.051 76 V CA 2.056 64.339 62.300 -0.028 0.000 1.036 76 V CB -0.535 31.276 31.823 -0.020 0.000 0.654 76 V HN 0.377 nan 8.190 nan 0.000 0.451 77 D N 0.291 120.638 120.400 -0.089 0.000 2.116 77 D HA -0.170 4.454 4.640 -0.027 0.000 0.193 77 D C 2.150 178.304 176.300 -0.242 0.000 0.998 77 D CA 1.357 55.237 54.000 -0.201 0.000 0.836 77 D CB -0.355 40.308 40.800 -0.229 0.000 0.951 77 D HN 0.342 nan 8.370 nan 0.000 0.449 78 L N 0.452 121.605 121.223 -0.116 0.000 2.042 78 L HA -0.174 4.150 4.340 -0.027 0.000 0.210 78 L C 2.659 179.467 176.870 -0.103 0.000 1.076 78 L CA 1.238 56.041 54.840 -0.061 0.000 0.749 78 L CB -0.259 41.842 42.059 0.070 0.000 0.893 78 L HN -0.013 nan 8.230 nan 0.000 0.432 79 R N -0.803 119.640 120.500 -0.095 0.000 2.073 79 R HA -0.118 4.206 4.340 -0.027 0.000 0.234 79 R C 2.288 178.474 176.300 -0.190 0.000 1.134 79 R CA 1.854 57.894 56.100 -0.100 0.000 0.952 79 R CB -0.825 29.433 30.300 -0.070 0.000 0.850 79 R HN 0.327 nan 8.270 nan 0.000 0.433 80 T N 2.007 116.388 114.554 -0.289 0.000 2.684 80 T HA -0.109 4.225 4.350 -0.027 0.000 0.267 80 T C 1.943 176.220 174.700 -0.704 0.000 1.036 80 T CA 1.156 62.955 62.100 -0.501 0.000 1.148 80 T CB -0.190 68.328 68.868 -0.583 0.000 0.863 80 T HN 0.129 nan 8.240 nan 0.000 0.436 81 L N 0.408 121.258 121.223 -0.622 0.000 2.131 81 L HA -0.036 4.288 4.340 -0.027 0.000 0.210 81 L C 2.444 179.184 176.870 -0.215 0.000 1.092 81 L CA 0.888 55.393 54.840 -0.558 0.000 0.759 81 L CB -0.604 40.869 42.059 -0.977 0.000 0.903 81 L HN 0.267 nan 8.230 nan 0.000 0.435 82 L N -0.522 120.592 121.223 -0.182 0.000 2.079 82 L HA -0.189 4.135 4.340 -0.027 0.000 0.210 82 L C 2.632 179.495 176.870 -0.011 0.000 1.081 82 L CA 1.474 56.276 54.840 -0.065 0.000 0.752 82 L CB -1.152 40.878 42.059 -0.049 0.000 0.896 82 L HN 0.349 nan 8.230 nan 0.000 0.433 83 G N -1.131 107.633 108.800 -0.060 0.000 2.414 83 G HA2 -0.269 3.675 3.960 -0.027 0.000 0.215 83 G HA3 -0.269 3.675 3.960 -0.027 0.000 0.215 83 G C 1.319 176.279 174.900 0.100 0.000 1.188 83 G CA 0.347 45.450 45.100 0.006 0.000 0.783 83 G HN 0.194 nan 8.290 nan 0.000 0.537 84 Y N -0.194 120.019 120.300 -0.145 0.000 2.256 84 Y HA -0.022 4.512 4.550 -0.027 0.000 0.288 84 Y C 1.935 177.604 175.900 -0.384 0.000 1.155 84 Y CA 0.100 58.031 58.100 -0.283 0.000 1.203 84 Y CB -0.635 37.596 38.460 -0.382 0.000 0.980 84 Y HN 0.338 nan 8.280 nan 0.000 0.530 85 Y N -0.590 119.764 120.300 0.091 0.000 2.507 85 Y HA 0.166 4.700 4.550 -0.027 0.000 0.254 85 Y C 0.801 176.731 175.900 0.051 0.000 1.171 85 Y CA -0.513 57.632 58.100 0.075 0.000 1.238 85 Y CB -0.266 38.260 38.460 0.110 0.000 1.148 85 Y HN 0.012 nan 8.280 nan 0.000 0.525 86 N N 1.897 120.676 118.700 0.131 0.000 2.688 86 N HA -0.244 4.480 4.740 -0.027 0.000 0.258 86 N C -0.908 174.663 175.510 0.102 0.000 1.016 86 N CA 0.646 53.750 53.050 0.089 0.000 0.747 86 N CB -0.780 37.746 38.487 0.065 0.000 0.895 86 N HN 0.526 nan 8.380 nan 0.000 0.543 87 Q N -0.395 119.464 119.800 0.098 0.000 2.297 87 Q HA 0.554 4.878 4.340 -0.027 0.000 0.268 87 Q C 0.072 176.124 176.000 0.086 0.000 1.045 87 Q CA -0.732 55.129 55.803 0.097 0.000 0.861 87 Q CB 1.299 30.074 28.738 0.063 0.000 1.344 87 Q HN 0.509 nan 8.270 nan 0.000 0.452 88 S N 0.085 115.851 115.700 0.110 0.000 2.592 88 S HA 0.184 4.638 4.470 -0.027 0.000 0.271 88 S C 0.372 175.037 174.600 0.108 0.000 1.326 88 S CA -0.654 57.600 58.200 0.091 0.000 1.024 88 S CB 0.978 64.225 63.200 0.078 0.000 0.921 88 S HN 0.559 nan 8.310 nan 0.000 0.527 89 K N 1.175 121.620 120.400 0.076 0.000 2.504 89 K HA 0.047 4.350 4.320 -0.027 0.000 0.195 89 K C 1.804 178.451 176.600 0.078 0.000 1.036 89 K CA 0.645 56.977 56.287 0.076 0.000 0.984 89 K CB -0.378 32.151 32.500 0.047 0.000 0.788 89 K HN 0.828 nan 8.250 nan 0.000 0.488 90 G N 1.092 109.935 108.800 0.072 0.000 2.623 90 G HA2 -0.014 3.930 3.960 -0.027 0.000 0.214 90 G HA3 -0.014 3.930 3.960 -0.027 0.000 0.214 90 G C 0.604 175.527 174.900 0.039 0.000 1.138 90 G CA 0.030 45.160 45.100 0.049 0.000 0.794 90 G HN 0.291 nan 8.290 nan 0.000 0.535 91 G N -0.196 108.643 108.800 0.065 0.000 2.425 91 G HA2 0.409 4.352 3.960 -0.027 0.000 0.302 91 G HA3 0.409 4.352 3.960 -0.027 0.000 0.302 91 G C -0.319 174.517 174.900 -0.108 0.000 1.159 91 G CA -0.087 44.990 45.100 -0.037 0.000 0.865 91 G HN 0.158 nan 8.290 nan 0.000 0.515 92 S N 0.335 115.885 115.700 -0.250 0.000 2.513 92 S HA 0.454 4.908 4.470 -0.027 0.000 0.276 92 S C -0.379 173.920 174.600 -0.503 0.000 1.254 92 S CA -0.651 57.416 58.200 -0.222 0.000 1.053 92 S CB 0.032 63.151 63.200 -0.136 0.000 0.958 92 S HN 0.571 nan 8.310 nan 0.000 0.491 93 H N 1.504 120.565 119.070 -0.015 0.000 2.865 93 H HA 0.505 5.045 4.556 -0.027 0.000 0.372 93 H C -0.311 174.999 175.328 -0.029 0.000 1.173 93 H CA -0.606 55.395 56.048 -0.079 0.000 1.147 93 H CB 1.850 31.593 29.762 -0.031 0.000 1.805 93 H HN 0.706 nan 8.280 nan 0.000 0.553 94 T N -0.516 114.051 114.554 0.021 0.000 2.861 94 T HA 0.610 4.944 4.350 -0.027 0.000 0.287 94 T C -0.341 174.434 174.700 0.125 0.000 1.003 94 T CA -0.836 61.305 62.100 0.069 0.000 0.977 94 T CB 1.363 70.244 68.868 0.022 0.000 0.996 94 T HN 0.498 nan 8.240 nan 0.000 0.448 95 I N 1.696 122.375 120.570 0.182 0.000 2.509 95 I HA 0.555 4.709 4.170 -0.027 0.000 0.293 95 I C -1.155 175.058 176.117 0.160 0.000 1.020 95 I CA -0.756 60.637 61.300 0.155 0.000 1.088 95 I CB 1.979 39.990 38.000 0.018 0.000 1.267 95 I HN 0.796 nan 8.210 nan 0.000 0.430 96 Q N 5.270 125.142 119.800 0.119 0.000 2.397 96 Q HA 0.674 4.998 4.340 -0.027 0.000 0.275 96 Q C -1.695 174.316 176.000 0.018 0.000 1.090 96 Q CA -0.797 55.079 55.803 0.122 0.000 0.809 96 Q CB 3.303 32.093 28.738 0.086 0.000 1.362 96 Q HN 0.478 nan 8.270 nan 0.000 0.431 97 V N 2.850 122.776 119.914 0.020 0.000 2.709 97 V HA 0.536 4.640 4.120 -0.027 0.000 0.308 97 V C -0.805 175.232 176.094 -0.094 0.000 1.062 97 V CA -0.637 61.590 62.300 -0.123 0.000 0.901 97 V CB 1.948 33.658 31.823 -0.189 0.000 1.003 97 V HN 0.648 nan 8.190 nan 0.000 0.425 98 I N 3.220 123.711 120.570 -0.131 0.000 2.362 98 I HA 0.595 4.749 4.170 -0.027 0.000 0.289 98 I C -0.028 176.173 176.117 0.141 0.000 0.994 98 I CA -0.006 61.184 61.300 -0.183 0.000 1.158 98 I CB 1.836 39.580 38.000 -0.426 0.000 1.315 98 I HN 0.615 nan 8.210 nan 0.000 0.451 99 S N 3.940 119.811 115.700 0.284 0.000 2.541 99 S HA 0.962 5.416 4.470 -0.027 0.000 0.280 99 S C -0.429 174.430 174.600 0.431 0.000 1.112 99 S CA -0.067 58.350 58.200 0.361 0.000 0.925 99 S CB 1.799 65.173 63.200 0.290 0.000 1.067 99 S HN 1.020 nan 8.310 nan 0.000 0.479 100 G N 1.270 110.202 108.800 0.219 0.000 2.345 100 G HA2 0.394 4.338 3.960 -0.027 0.000 0.285 100 G HA3 0.394 4.338 3.960 -0.027 0.000 0.285 100 G C -0.922 173.695 174.900 -0.472 0.000 1.297 100 G CA 0.042 45.193 45.100 0.085 0.000 0.875 100 G HN 1.775 nan 8.290 nan 0.000 0.506 101 c N -1.521 116.915 118.600 -0.274 0.000 2.994 101 c HA 0.952 5.506 4.570 -0.027 0.000 0.304 101 c C -0.700 173.354 174.090 -0.061 0.000 1.273 101 c CA -1.041 55.123 56.329 -0.276 0.000 1.537 101 c CB 1.319 43.746 42.510 -0.138 0.000 2.001 101 c HN 0.967 nan 8.230 nan 0.000 0.471 102 E N 0.758 120.958 120.200 0.000 0.000 2.248 102 E HA 0.669 5.003 4.350 -0.027 0.000 0.267 102 E C -0.731 175.907 176.600 0.063 0.000 0.877 102 E CA -0.686 55.775 56.400 0.101 0.000 0.759 102 E CB 2.474 32.284 29.700 0.183 0.000 1.182 102 E HN 0.881 nan 8.360 nan 0.000 0.418 103 V N -0.908 119.051 119.914 0.076 0.000 3.001 103 V HA 0.891 4.995 4.120 -0.027 0.000 0.314 103 V C 0.328 176.451 176.094 0.048 0.000 1.099 103 V CA -0.643 61.692 62.300 0.058 0.000 0.989 103 V CB 1.562 33.424 31.823 0.064 0.000 1.040 103 V HN 0.708 nan 8.190 nan 0.000 0.434 104 G N 0.732 109.549 108.800 0.027 0.000 2.525 104 G HA2 0.410 4.354 3.960 -0.027 0.000 0.287 104 G HA3 0.410 4.354 3.960 -0.027 0.000 0.287 104 G C 0.708 175.626 174.900 0.030 0.000 1.350 104 G CA 0.103 45.201 45.100 -0.003 0.000 1.039 104 G HN 0.978 nan 8.290 nan 0.000 0.513 105 S N 0.159 115.859 115.700 0.001 0.000 2.474 105 S HA -0.087 4.367 4.470 -0.027 0.000 0.235 105 S C 1.529 176.158 174.600 0.047 0.000 0.997 105 S CA 1.427 59.653 58.200 0.043 0.000 0.949 105 S CB -0.113 63.092 63.200 0.009 0.000 0.766 105 S HN 0.742 nan 8.310 nan 0.000 0.517 106 D N -0.374 120.041 120.400 0.026 0.000 2.340 106 D HA 0.251 4.875 4.640 -0.027 0.000 0.217 106 D C 1.240 177.545 176.300 0.008 0.000 1.081 106 D CA 0.613 54.619 54.000 0.011 0.000 0.842 106 D CB -0.436 40.365 40.800 0.001 0.000 0.934 106 D HN 0.308 nan 8.370 nan 0.000 0.511 107 G N 0.419 109.235 108.800 0.025 0.000 2.205 107 G HA2 -0.287 3.657 3.960 -0.027 0.000 0.261 107 G HA3 -0.287 3.657 3.960 -0.027 0.000 0.261 107 G C 0.277 175.178 174.900 0.002 0.000 0.980 107 G CA -0.231 44.876 45.100 0.012 0.000 0.632 107 G HN 0.317 nan 8.290 nan 0.000 0.533 108 R N 0.313 120.815 120.500 0.003 0.000 2.441 108 R HA 0.388 4.712 4.340 -0.027 0.000 0.284 108 R C 0.947 177.248 176.300 0.001 0.000 1.070 108 R CA -0.918 55.179 56.100 -0.004 0.000 1.047 108 R CB 0.592 30.889 30.300 -0.005 0.000 1.016 108 R HN 0.345 nan 8.270 nan 0.000 0.477 109 L N 4.091 125.310 121.223 -0.007 0.000 2.540 109 L HA -0.098 4.226 4.340 -0.027 0.000 0.276 109 L C 0.934 177.806 176.870 0.004 0.000 1.212 109 L CA 0.448 55.284 54.840 -0.007 0.000 0.893 109 L CB 0.488 42.534 42.059 -0.022 0.000 1.138 109 L HN 0.612 nan 8.230 nan 0.000 0.491 110 L N 4.355 125.589 121.223 0.017 0.000 2.362 110 L HA 0.244 4.567 4.340 -0.027 0.000 0.204 110 L C 0.699 177.595 176.870 0.043 0.000 1.060 110 L CA 0.153 55.010 54.840 0.028 0.000 0.827 110 L CB 0.156 42.237 42.059 0.036 0.000 1.027 110 L HN 0.589 nan 8.230 nan 0.000 0.474 111 R N -0.729 119.804 120.500 0.056 0.000 2.579 111 R HA 0.502 4.826 4.340 -0.027 0.000 0.260 111 R C -1.246 175.056 176.300 0.004 0.000 1.103 111 R CA -0.324 55.828 56.100 0.087 0.000 0.942 111 R CB 1.753 32.169 30.300 0.193 0.000 1.251 111 R HN 0.011 nan 8.270 nan 0.000 0.450 112 G N 2.076 110.856 108.800 -0.032 0.000 2.453 112 G HA2 0.693 4.637 3.960 -0.027 0.000 0.323 112 G HA3 0.693 4.637 3.960 -0.027 0.000 0.323 112 G C -1.767 173.089 174.900 -0.073 0.000 1.198 112 G CA -0.518 44.458 45.100 -0.207 0.000 0.959 112 G HN 0.510 nan 8.290 nan 0.000 0.482 113 Y N -1.894 118.472 120.300 0.110 0.000 2.592 113 Y HA 0.763 5.296 4.550 -0.029 0.000 0.334 113 Y C -0.819 175.181 175.900 0.167 0.000 1.136 113 Y CA -1.520 56.648 58.100 0.114 0.000 1.042 113 Y CB 1.699 40.221 38.460 0.103 0.000 1.325 113 Y HN 0.629 nan 8.280 nan 0.000 0.457 114 Q N 2.102 122.137 119.800 0.392 0.000 2.331 114 Q HA 0.414 4.738 4.340 -0.027 0.000 0.249 114 Q C -2.095 174.174 176.000 0.449 0.000 0.913 114 Q CA -0.594 55.446 55.803 0.395 0.000 0.874 114 Q CB 1.975 30.948 28.738 0.391 0.000 1.384 114 Q HN 0.833 nan 8.270 nan 0.000 0.427 115 Q N 2.237 122.251 119.800 0.357 0.000 2.375 115 Q HA 0.549 4.873 4.340 -0.027 0.000 0.271 115 Q C -1.382 174.818 176.000 0.334 0.000 1.074 115 Q CA -0.896 55.132 55.803 0.375 0.000 0.808 115 Q CB 1.952 30.827 28.738 0.229 0.000 1.327 115 Q HN 0.447 nan 8.270 nan 0.000 0.441 116 Y N 0.211 120.680 120.300 0.282 0.000 2.487 116 Y HA 0.763 5.297 4.550 -0.027 0.000 0.337 116 Y C -0.394 175.650 175.900 0.241 0.000 1.076 116 Y CA -0.644 57.609 58.100 0.256 0.000 1.115 116 Y CB 2.553 41.209 38.460 0.328 0.000 1.235 116 Y HN 0.869 nan 8.280 nan 0.000 0.468 117 A N 2.127 125.135 122.820 0.313 0.000 2.449 117 A HA 0.632 4.936 4.320 -0.027 0.000 0.302 117 A C -2.404 175.333 177.584 0.256 0.000 1.048 117 A CA -0.642 51.557 52.037 0.270 0.000 0.708 117 A CB 0.981 20.076 19.000 0.158 0.000 1.274 117 A HN 0.611 nan 8.150 nan 0.000 0.410 118 Y N 1.557 121.905 120.300 0.079 0.000 2.341 118 Y HA 0.432 4.966 4.550 -0.027 0.000 0.338 118 Y C -0.112 175.769 175.900 -0.031 0.000 0.965 118 Y CA -0.870 57.206 58.100 -0.040 0.000 1.108 118 Y CB 1.052 39.414 38.460 -0.163 0.000 1.180 118 Y HN 0.886 nan 8.280 nan 0.000 0.458 119 D N 4.505 124.658 120.400 -0.412 0.000 2.701 119 D HA -0.194 4.430 4.640 -0.027 0.000 0.235 119 D C 1.197 177.414 176.300 -0.137 0.000 1.155 119 D CA 1.907 55.702 54.000 -0.341 0.000 0.649 119 D CB -1.155 39.339 40.800 -0.510 0.000 1.050 119 D HN 1.223 nan 8.370 nan 0.000 0.425 120 G N -2.008 106.764 108.800 -0.046 0.000 2.179 120 G HA2 -0.352 3.592 3.960 -0.027 0.000 0.260 120 G HA3 -0.352 3.592 3.960 -0.027 0.000 0.260 120 G C 0.470 175.388 174.900 0.030 0.000 0.977 120 G CA 0.408 45.509 45.100 0.001 0.000 0.641 120 G HN 0.627 nan 8.290 nan 0.000 0.533 121 C N 1.352 120.682 119.300 0.050 0.000 2.417 121 C HA 0.591 5.035 4.460 -0.027 0.000 0.324 121 C C 0.195 175.282 174.990 0.162 0.000 1.240 121 C CA -1.423 57.648 59.018 0.089 0.000 1.632 121 C CB 1.369 29.155 27.740 0.078 0.000 2.241 121 C HN 0.457 nan 8.230 nan 0.000 0.499 122 D N 0.822 121.314 120.400 0.153 0.000 2.583 122 D HA -0.041 4.582 4.640 -0.027 0.000 0.232 122 D C -0.002 176.460 176.300 0.271 0.000 1.128 122 D CA 0.765 54.882 54.000 0.195 0.000 0.859 122 D CB 0.625 41.510 40.800 0.141 0.000 1.169 122 D HN 0.746 nan 8.370 nan 0.000 0.481 123 Y N 2.763 123.175 120.300 0.188 0.000 2.583 123 Y HA 0.375 4.909 4.550 -0.027 0.000 0.270 123 Y C 0.299 176.280 175.900 0.136 0.000 1.113 123 Y CA 0.137 58.345 58.100 0.180 0.000 1.307 123 Y CB 0.674 39.258 38.460 0.207 0.000 1.369 123 Y HN 0.426 nan 8.280 nan 0.000 0.506 124 I N 0.410 121.113 120.570 0.223 0.000 2.918 124 I HA 0.647 4.801 4.170 -0.027 0.000 0.301 124 I C -1.855 174.515 176.117 0.421 0.000 1.312 124 I CA -1.041 60.357 61.300 0.163 0.000 1.007 124 I CB 2.156 40.125 38.000 -0.052 0.000 1.281 124 I HN 0.166 nan 8.210 nan 0.000 0.440 125 A N 5.503 128.599 122.820 0.461 0.000 2.549 125 A HA 0.662 4.966 4.320 -0.027 0.000 0.297 125 A C -1.863 176.017 177.584 0.493 0.000 1.061 125 A CA -0.506 51.819 52.037 0.480 0.000 0.690 125 A CB 1.680 20.853 19.000 0.290 0.000 1.287 125 A HN 0.627 nan 8.150 nan 0.000 0.402 126 L N 1.787 123.210 121.223 0.333 0.000 2.367 126 L HA 0.307 4.630 4.340 -0.027 0.000 0.275 126 L C 0.304 177.137 176.870 -0.061 0.000 1.129 126 L CA 0.264 55.005 54.840 -0.165 0.000 0.839 126 L CB 0.142 42.004 42.059 -0.329 0.000 1.133 126 L HN 0.792 nan 8.230 nan 0.000 0.453 127 N N 2.933 121.548 118.700 -0.142 0.000 2.399 127 N HA 0.038 4.762 4.740 -0.027 0.000 0.250 127 N C 0.548 176.031 175.510 -0.045 0.000 1.272 127 N CA -0.289 52.730 53.050 -0.052 0.000 0.928 127 N CB 0.470 38.924 38.487 -0.054 0.000 1.158 127 N HN 0.669 nan 8.380 nan 0.000 0.463 128 E N 0.386 120.586 120.200 -0.001 0.000 2.209 128 E HA -0.238 4.096 4.350 -0.027 0.000 0.196 128 E C 0.742 177.334 176.600 -0.014 0.000 0.993 128 E CA 1.181 57.589 56.400 0.013 0.000 0.819 128 E CB -0.126 29.589 29.700 0.025 0.000 0.745 128 E HN 0.627 nan 8.360 nan 0.000 0.477 129 D N 0.379 120.758 120.400 -0.036 0.000 2.350 129 D HA -0.150 4.474 4.640 -0.027 0.000 0.216 129 D C 0.879 177.138 176.300 -0.069 0.000 0.968 129 D CA 0.318 54.292 54.000 -0.044 0.000 0.894 129 D CB -0.266 40.509 40.800 -0.042 0.000 0.909 129 D HN 0.114 nan 8.370 nan 0.000 0.520 130 L N -1.857 119.303 121.223 -0.105 0.000 4.040 130 L HA -0.267 4.057 4.340 -0.027 0.000 0.410 130 L C 1.079 177.840 176.870 -0.182 0.000 1.187 130 L CA 1.259 56.012 54.840 -0.145 0.000 0.956 130 L CB -2.302 39.709 42.059 -0.080 0.000 2.022 130 L HN 0.120 nan 8.230 nan 0.000 0.897 131 K N -1.778 118.502 120.400 -0.201 0.000 2.504 131 K HA 0.285 4.589 4.320 -0.027 0.000 0.203 131 K C 0.877 177.350 176.600 -0.211 0.000 1.350 131 K CA 0.835 57.029 56.287 -0.155 0.000 0.953 131 K CB 1.001 33.459 32.500 -0.070 0.000 1.243 131 K HN 0.481 nan 8.250 nan 0.000 0.534 132 T N -2.036 112.353 114.554 -0.276 0.000 2.926 132 T HA 0.576 4.910 4.350 -0.027 0.000 0.289 132 T C -1.266 173.194 174.700 -0.401 0.000 1.054 132 T CA -0.867 61.104 62.100 -0.214 0.000 1.015 132 T CB 1.230 70.081 68.868 -0.029 0.000 1.167 132 T HN 0.084 nan 8.240 nan 0.000 0.526 133 W N 0.010 121.369 121.300 0.099 0.000 2.689 133 W HA 0.591 5.235 4.660 -0.026 0.000 0.340 133 W C -0.471 176.087 176.519 0.064 0.000 1.060 133 W CA -0.753 56.660 57.345 0.112 0.000 1.218 133 W CB 2.048 31.599 29.460 0.153 0.000 1.410 133 W HN 0.618 nan 8.180 nan 0.000 0.528 134 T N 2.380 117.116 114.554 0.302 0.000 2.772 134 T HA 0.619 4.953 4.350 -0.027 0.000 0.288 134 T C -0.167 174.606 174.700 0.121 0.000 0.994 134 T CA -0.483 61.717 62.100 0.167 0.000 0.951 134 T CB 0.839 69.777 68.868 0.117 0.000 0.933 134 T HN 0.500 nan 8.240 nan 0.000 0.447 135 A N 2.173 125.010 122.820 0.029 0.000 2.331 135 A HA 0.721 5.025 4.320 -0.027 0.000 0.283 135 A C 1.260 178.803 177.584 -0.069 0.000 1.142 135 A CA -0.535 51.445 52.037 -0.095 0.000 0.812 135 A CB 0.401 19.303 19.000 -0.164 0.000 1.074 135 A HN 0.976 nan 8.150 nan 0.000 0.497 136 A N 1.855 124.621 122.820 -0.091 0.000 2.147 136 A HA 0.397 4.701 4.320 -0.027 0.000 0.211 136 A C 0.521 178.097 177.584 -0.012 0.000 1.160 136 A CA 1.303 53.331 52.037 -0.015 0.000 0.781 136 A CB -0.203 18.823 19.000 0.043 0.000 0.842 136 A HN 0.935 nan 8.150 nan 0.000 0.475 137 D N -4.047 116.314 120.400 -0.065 0.000 2.759 137 D HA 0.272 4.896 4.640 -0.027 0.000 0.321 137 D C 0.574 176.802 176.300 -0.119 0.000 1.267 137 D CA -0.661 53.318 54.000 -0.034 0.000 0.933 137 D CB -0.166 40.683 40.800 0.081 0.000 1.431 137 D HN -0.195 nan 8.370 nan 0.000 0.504 138 M N 0.200 119.734 119.600 -0.110 0.000 2.117 138 M HA -0.001 4.463 4.480 -0.027 0.000 0.262 138 M C 2.101 178.234 176.300 -0.279 0.000 1.065 138 M CA 2.120 57.316 55.300 -0.174 0.000 1.114 138 M CB -1.652 30.860 32.600 -0.148 0.000 1.361 138 M HN 0.704 nan 8.290 nan 0.000 0.408 139 A N 0.317 122.942 122.820 -0.324 0.000 1.908 139 A HA -0.050 4.254 4.320 -0.027 0.000 0.218 139 A C 2.398 179.750 177.584 -0.388 0.000 1.181 139 A CA 2.294 54.070 52.037 -0.436 0.000 0.627 139 A CB -0.989 17.671 19.000 -0.566 0.000 0.818 139 A HN 0.503 nan 8.150 nan 0.000 0.445 140 A N -0.934 121.593 122.820 -0.489 0.000 2.070 140 A HA 0.046 4.350 4.320 -0.027 0.000 0.220 140 A C 1.919 179.197 177.584 -0.510 0.000 1.159 140 A CA 1.335 52.867 52.037 -0.841 0.000 0.656 140 A CB -0.380 17.952 19.000 -1.112 0.000 0.800 140 A HN 0.384 nan 8.150 nan 0.000 0.453 141 L N -0.140 120.863 121.223 -0.366 0.000 2.083 141 L HA -0.139 4.185 4.340 -0.027 0.000 0.209 141 L C 2.389 179.091 176.870 -0.279 0.000 1.083 141 L CA 1.527 56.206 54.840 -0.267 0.000 0.752 141 L CB -1.230 40.703 42.059 -0.211 0.000 0.899 141 L HN 0.443 nan 8.230 nan 0.000 0.433 142 I N -0.870 119.475 120.570 -0.375 0.000 2.163 142 I HA -0.327 3.827 4.170 -0.027 0.000 0.243 142 I C 2.340 178.254 176.117 -0.338 0.000 1.085 142 I CA 1.581 62.650 61.300 -0.385 0.000 1.347 142 I CB -0.789 36.785 38.000 -0.710 0.000 1.044 142 I HN 0.213 nan 8.210 nan 0.000 0.408 143 T N 0.636 114.940 114.554 -0.418 0.000 2.684 143 T HA -0.249 4.085 4.350 -0.027 0.000 0.267 143 T C 1.915 176.135 174.700 -0.799 0.000 1.036 143 T CA 1.735 63.420 62.100 -0.693 0.000 1.148 143 T CB -0.258 68.133 68.868 -0.795 0.000 0.863 143 T HN 0.322 nan 8.240 nan 0.000 0.436 144 K N 0.312 120.389 120.400 -0.538 0.000 2.044 144 K HA -0.249 4.055 4.320 -0.027 0.000 0.210 144 K C 2.316 178.840 176.600 -0.127 0.000 1.049 144 K CA 1.668 57.767 56.287 -0.312 0.000 0.927 144 K CB -0.316 32.113 32.500 -0.117 0.000 0.713 144 K HN 0.515 nan 8.250 nan 0.000 0.443 145 H N 0.556 119.517 119.070 -0.182 0.000 2.389 145 H HA -0.109 4.431 4.556 -0.027 0.000 0.299 145 H C 2.115 177.397 175.328 -0.077 0.000 1.081 145 H CA 1.804 57.795 56.048 -0.096 0.000 1.345 145 H CB 0.195 29.893 29.762 -0.106 0.000 1.393 145 H HN 0.226 nan 8.280 nan 0.000 0.520 146 K N 0.149 120.415 120.400 -0.224 0.000 2.009 146 K HA -0.175 4.129 4.320 -0.027 0.000 0.210 146 K C 2.009 178.582 176.600 -0.045 0.000 1.049 146 K CA 1.673 57.839 56.287 -0.201 0.000 0.929 146 K CB -0.227 32.141 32.500 -0.221 0.000 0.714 146 K HN 0.267 nan 8.250 nan 0.000 0.440 147 W N 1.739 122.902 121.300 -0.227 0.000 2.519 147 W HA -0.011 4.633 4.660 -0.027 0.000 0.266 147 W C 1.746 178.240 176.519 -0.041 0.000 1.253 147 W CA 0.509 57.733 57.345 -0.202 0.000 1.274 147 W CB -0.457 28.704 29.460 -0.498 0.000 1.114 147 W HN 0.323 nan 8.180 nan 0.000 0.596 148 E N -0.320 119.976 120.200 0.160 0.000 2.107 148 E HA -0.162 4.172 4.350 -0.027 0.000 0.191 148 E C 1.885 178.510 176.600 0.041 0.000 0.982 148 E CA 0.852 57.341 56.400 0.149 0.000 0.809 148 E CB -0.105 29.670 29.700 0.126 0.000 0.756 148 E HN 0.122 nan 8.360 nan 0.000 0.459 149 Q N -0.863 118.886 119.800 -0.084 0.000 2.444 149 Q HA 0.111 4.435 4.340 -0.027 0.000 0.206 149 Q C 0.928 176.914 176.000 -0.022 0.000 0.948 149 Q CA 0.375 56.116 55.803 -0.103 0.000 0.946 149 Q CB 1.164 29.750 28.738 -0.254 0.000 1.027 149 Q HN 0.170 nan 8.270 nan 0.000 0.513 150 A N -0.901 121.939 122.820 0.034 0.000 2.508 150 A HA 0.464 4.768 4.320 -0.027 0.000 0.250 150 A C 1.272 178.891 177.584 0.058 0.000 1.208 150 A CA 0.436 52.503 52.037 0.050 0.000 0.960 150 A CB 0.361 19.409 19.000 0.080 0.000 1.099 150 A HN 0.261 nan 8.150 nan 0.000 0.542 151 G N 0.573 109.421 108.800 0.080 0.000 2.198 151 G HA2 -0.337 3.607 3.960 -0.027 0.000 0.260 151 G HA3 -0.337 3.607 3.960 -0.027 0.000 0.260 151 G C 0.653 175.603 174.900 0.084 0.000 1.025 151 G CA 1.078 46.228 45.100 0.082 0.000 0.769 151 G HN 0.575 nan 8.290 nan 0.000 0.507 152 E N 0.385 120.645 120.200 0.101 0.000 2.077 152 E HA 0.134 4.468 4.350 -0.027 0.000 0.193 152 E C 2.713 179.396 176.600 0.138 0.000 0.989 152 E CA 2.238 58.651 56.400 0.021 0.000 0.800 152 E CB -0.650 28.920 29.700 -0.217 0.000 0.746 152 E HN 0.985 nan 8.360 nan 0.000 0.452 153 A N 0.395 123.405 122.820 0.317 0.000 1.972 153 A HA -0.207 4.097 4.320 -0.027 0.000 0.219 153 A C 2.032 179.660 177.584 0.074 0.000 1.169 153 A CA 1.746 53.920 52.037 0.229 0.000 0.635 153 A CB -0.532 18.560 19.000 0.154 0.000 0.810 153 A HN 0.364 nan 8.150 nan 0.000 0.446 154 E N -0.461 119.785 120.200 0.076 0.000 2.046 154 E HA -0.191 4.143 4.350 -0.027 0.000 0.190 154 E C 2.294 178.921 176.600 0.045 0.000 0.982 154 E CA 1.333 57.760 56.400 0.045 0.000 0.800 154 E CB -0.164 29.562 29.700 0.043 0.000 0.756 154 E HN 0.805 nan 8.360 nan 0.000 0.449 155 R N 0.662 121.190 120.500 0.046 0.000 2.115 155 R HA -0.093 4.231 4.340 -0.027 0.000 0.230 155 R C 2.234 178.577 176.300 0.071 0.000 1.111 155 R CA 0.954 57.081 56.100 0.044 0.000 0.976 155 R CB -0.432 29.880 30.300 0.019 0.000 0.870 155 R HN 0.107 nan 8.270 nan 0.000 0.445 156 L N 1.423 122.689 121.223 0.072 0.000 2.072 156 L HA 0.004 4.328 4.340 -0.027 0.000 0.205 156 L C 2.600 179.551 176.870 0.134 0.000 1.079 156 L CA 1.572 56.481 54.840 0.115 0.000 0.752 156 L CB -0.593 41.533 42.059 0.113 0.000 0.906 156 L HN 0.151 nan 8.230 nan 0.000 0.436 157 R N -0.574 119.964 120.500 0.063 0.000 2.103 157 R HA -0.205 4.119 4.340 -0.027 0.000 0.242 157 R C 2.150 178.476 176.300 0.044 0.000 1.142 157 R CA 1.601 57.719 56.100 0.031 0.000 0.960 157 R CB -0.406 29.895 30.300 0.001 0.000 0.858 157 R HN 0.535 nan 8.270 nan 0.000 0.439 158 A N -0.126 122.731 122.820 0.062 0.000 1.902 158 A HA -0.226 4.078 4.320 -0.027 0.000 0.217 158 A C 1.975 179.609 177.584 0.083 0.000 1.181 158 A CA 1.402 53.474 52.037 0.059 0.000 0.623 158 A CB -0.836 18.200 19.000 0.061 0.000 0.818 158 A HN 0.626 nan 8.150 nan 0.000 0.443 159 Y N 0.581 120.892 120.300 0.017 0.000 2.114 159 Y HA -0.183 4.351 4.550 -0.026 0.000 0.284 159 Y C 1.928 177.850 175.900 0.037 0.000 1.143 159 Y CA 2.004 60.122 58.100 0.030 0.000 1.135 159 Y CB -0.400 38.072 38.460 0.020 0.000 0.980 159 Y HN 0.203 nan 8.280 nan 0.000 0.499 160 L N 0.016 121.183 121.223 -0.094 0.000 2.056 160 L HA -0.178 4.146 4.340 -0.027 0.000 0.207 160 L C 2.334 179.101 176.870 -0.171 0.000 1.078 160 L CA 1.824 56.550 54.840 -0.191 0.000 0.749 160 L CB -0.514 41.530 42.059 -0.026 0.000 0.901 160 L HN 0.292 nan 8.230 nan 0.000 0.433 161 E N -0.482 119.663 120.200 -0.093 0.000 2.230 161 E HA -0.044 4.290 4.350 -0.027 0.000 0.192 161 E C 1.827 178.384 176.600 -0.072 0.000 0.987 161 E CA 0.708 57.067 56.400 -0.068 0.000 0.841 161 E CB 0.081 29.759 29.700 -0.036 0.000 0.783 161 E HN 0.541 nan 8.360 nan 0.000 0.481 162 G N 0.869 109.622 108.800 -0.078 0.000 2.543 162 G HA2 -0.155 3.788 3.960 -0.027 0.000 0.221 162 G HA3 -0.155 3.788 3.960 -0.027 0.000 0.221 162 G C 1.519 176.381 174.900 -0.063 0.000 1.902 162 G CA 0.700 45.769 45.100 -0.052 0.000 0.838 162 G HN 0.249 nan 8.290 nan 0.000 0.650 163 T N -1.106 113.427 114.554 -0.034 0.000 2.803 163 T HA -0.215 4.119 4.350 -0.027 0.000 0.269 163 T C 2.324 177.047 174.700 0.039 0.000 1.052 163 T CA 2.216 64.376 62.100 0.099 0.000 1.136 163 T CB -0.890 68.127 68.868 0.249 0.000 0.864 163 T HN 0.283 nan 8.240 nan 0.000 0.467 164 c N 0.461 118.835 118.600 -0.377 0.000 2.436 164 c HA 0.023 4.577 4.570 -0.027 0.000 0.277 164 c C 2.788 176.846 174.090 -0.053 0.000 1.241 164 c CA 0.867 57.013 56.329 -0.305 0.000 1.721 164 c CB -1.354 40.812 42.510 -0.573 0.000 2.043 164 c HN 0.515 nan 8.230 nan 0.000 0.472 165 V N 0.617 120.476 119.914 -0.092 0.000 2.287 165 V HA -0.192 3.912 4.120 -0.027 0.000 0.248 165 V C 2.463 178.520 176.094 -0.062 0.000 1.053 165 V CA 2.490 64.758 62.300 -0.055 0.000 1.027 165 V CB -0.847 30.938 31.823 -0.063 0.000 0.646 165 V HN 0.519 nan 8.190 nan 0.000 0.447 166 E N -0.870 119.281 120.200 -0.082 0.000 2.058 166 E HA -0.224 4.110 4.350 -0.027 0.000 0.194 166 E C 1.873 178.299 176.600 -0.290 0.000 0.997 166 E CA 1.817 58.108 56.400 -0.183 0.000 0.801 166 E CB -0.311 29.265 29.700 -0.208 0.000 0.746 166 E HN 0.732 nan 8.360 nan 0.000 0.450 167 W N -0.189 120.985 121.300 -0.210 0.000 2.418 167 W HA -0.032 4.611 4.660 -0.028 0.000 0.292 167 W C 2.006 178.173 176.519 -0.586 0.000 1.213 167 W CA 0.304 57.398 57.345 -0.418 0.000 1.283 167 W CB -0.440 28.855 29.460 -0.274 0.000 1.119 167 W HN 0.135 nan 8.180 nan 0.000 0.542 168 L N 1.111 122.322 121.223 -0.020 0.000 2.042 168 L HA -0.154 4.170 4.340 -0.027 0.000 0.210 168 L C 2.516 179.340 176.870 -0.077 0.000 1.076 168 L CA 1.924 56.787 54.840 0.038 0.000 0.749 168 L CB -0.966 41.143 42.059 0.084 0.000 0.893 168 L HN -0.032 nan 8.230 nan 0.000 0.432 169 R N -0.610 119.813 120.500 -0.127 0.000 2.094 169 R HA -0.239 4.085 4.340 -0.027 0.000 0.239 169 R C 2.605 178.791 176.300 -0.190 0.000 1.137 169 R CA 2.046 58.054 56.100 -0.153 0.000 0.943 169 R CB -0.345 29.862 30.300 -0.155 0.000 0.850 169 R HN 0.410 nan 8.270 nan 0.000 0.433 170 R N -0.685 119.654 120.500 -0.269 0.000 2.073 170 R HA -0.192 4.132 4.340 -0.027 0.000 0.234 170 R C 2.046 178.286 176.300 -0.101 0.000 1.134 170 R CA 1.909 57.854 56.100 -0.259 0.000 0.952 170 R CB -0.416 29.621 30.300 -0.438 0.000 0.850 170 R HN 0.271 nan 8.270 nan 0.000 0.433 171 Y N 0.999 121.305 120.300 0.010 0.000 2.165 171 Y HA -0.174 4.359 4.550 -0.028 0.000 0.286 171 Y C 2.204 177.903 175.900 -0.335 0.000 1.155 171 Y CA 0.946 59.037 58.100 -0.014 0.000 1.164 171 Y CB -0.668 37.797 38.460 0.008 0.000 0.978 171 Y HN 0.066 nan 8.280 nan 0.000 0.513 172 L N -0.121 121.005 121.223 -0.161 0.000 2.093 172 L HA -0.205 4.119 4.340 -0.027 0.000 0.208 172 L C 2.576 179.258 176.870 -0.313 0.000 1.085 172 L CA 1.425 56.073 54.840 -0.320 0.000 0.755 172 L CB -0.494 41.352 42.059 -0.353 0.000 0.904 172 L HN 0.151 nan 8.230 nan 0.000 0.435 173 K N 0.405 120.673 120.400 -0.220 0.000 2.026 173 K HA -0.175 4.129 4.320 -0.027 0.000 0.208 173 K C 1.741 178.231 176.600 -0.183 0.000 1.048 173 K CA 1.655 57.837 56.287 -0.176 0.000 0.929 173 K CB 0.053 32.475 32.500 -0.129 0.000 0.713 173 K HN 0.300 nan 8.250 nan 0.000 0.439 174 N N -0.467 118.131 118.700 -0.170 0.000 2.409 174 N HA -0.042 4.682 4.740 -0.027 0.000 0.179 174 N C 1.469 176.715 175.510 -0.439 0.000 1.032 174 N CA 1.119 54.102 53.050 -0.111 0.000 0.898 174 N CB 0.060 38.653 38.487 0.176 0.000 0.971 174 N HN 0.347 nan 8.380 nan 0.000 0.441 175 G N -0.031 108.158 108.800 -1.019 0.000 2.921 175 G HA2 -0.090 3.854 3.960 -0.027 0.000 0.213 175 G HA3 -0.090 3.854 3.960 -0.027 0.000 0.213 175 G C 1.236 175.638 174.900 -0.831 0.000 1.143 175 G CA -0.240 43.776 45.100 -1.805 0.000 0.764 175 G HN 0.262 nan 8.290 nan 0.000 0.542 176 N N 1.548 119.947 118.700 -0.501 0.000 2.064 176 N HA -0.299 4.425 4.740 -0.027 0.000 0.200 176 N C 2.431 177.831 175.510 -0.184 0.000 1.028 176 N CA 2.040 54.920 53.050 -0.284 0.000 0.880 176 N CB -0.186 38.178 38.487 -0.206 0.000 1.062 176 N HN 0.224 nan 8.380 nan 0.000 0.454 177 A N 0.001 122.727 122.820 -0.156 0.000 1.883 177 A HA -0.138 4.166 4.320 -0.027 0.000 0.217 177 A C 2.402 179.961 177.584 -0.041 0.000 1.186 177 A CA 2.403 54.397 52.037 -0.072 0.000 0.624 177 A CB -1.166 17.808 19.000 -0.045 0.000 0.822 177 A HN 0.558 nan 8.150 nan 0.000 0.444 178 T N 0.376 114.890 114.554 -0.068 0.000 2.777 178 T HA -0.028 4.306 4.350 -0.027 0.000 0.266 178 T C 1.764 176.495 174.700 0.052 0.000 1.040 178 T CA 1.390 63.508 62.100 0.030 0.000 1.141 178 T CB -0.353 68.611 68.868 0.160 0.000 0.868 178 T HN 0.350 nan 8.240 nan 0.000 0.444 179 L N 0.288 121.501 121.223 -0.017 0.000 2.201 179 L HA 0.012 4.335 4.340 -0.027 0.000 0.212 179 L C 1.996 178.934 176.870 0.114 0.000 1.105 179 L CA 0.404 55.283 54.840 0.065 0.000 0.775 179 L CB -0.412 41.628 42.059 -0.032 0.000 0.913 179 L HN 0.197 nan 8.230 nan 0.000 0.440 180 L N -0.555 120.707 121.223 0.065 0.000 2.478 180 L HA -0.013 4.311 4.340 -0.027 0.000 0.223 180 L C 1.116 178.066 176.870 0.132 0.000 1.140 180 L CA 0.699 55.590 54.840 0.085 0.000 0.842 180 L CB -0.751 41.333 42.059 0.042 0.000 0.953 180 L HN 0.034 nan 8.230 nan 0.000 0.452 181 R N 0.373 120.965 120.500 0.153 0.000 2.538 181 R HA 0.198 4.522 4.340 -0.027 0.000 0.282 181 R C 0.209 176.691 176.300 0.304 0.000 1.009 181 R CA 0.411 56.614 56.100 0.173 0.000 1.063 181 R CB -0.090 30.272 30.300 0.104 0.000 0.945 181 R HN 0.289 nan 8.270 nan 0.000 0.414 182 T N -0.524 114.190 114.554 0.267 0.000 2.893 182 T HA 0.490 4.824 4.350 -0.027 0.000 0.293 182 T C -0.942 173.939 174.700 0.303 0.000 1.027 182 T CA -1.092 61.220 62.100 0.353 0.000 0.988 182 T CB 1.854 70.888 68.868 0.277 0.000 1.043 182 T HN 0.326 nan 8.240 nan 0.000 0.461 183 D N 2.364 122.985 120.400 0.368 0.000 2.408 183 D HA 0.395 5.019 4.640 -0.027 0.000 0.243 183 D C -0.293 176.137 176.300 0.215 0.000 1.075 183 D CA -0.454 53.698 54.000 0.253 0.000 0.832 183 D CB 2.152 43.091 40.800 0.231 0.000 1.162 183 D HN 0.531 nan 8.370 nan 0.000 0.515 184 S N 2.597 118.386 115.700 0.149 0.000 2.576 184 S HA 0.272 4.726 4.470 -0.027 0.000 0.276 184 S C -2.112 172.509 174.600 0.035 0.000 1.339 184 S CA -0.927 57.317 58.200 0.072 0.000 1.039 184 S CB 0.804 64.062 63.200 0.097 0.000 0.902 184 S HN 0.353 nan 8.310 nan 0.000 0.516 185 P HA 0.225 nan 4.420 nan 0.000 0.268 185 P C -0.994 176.359 177.300 0.090 0.000 1.205 185 P CA -0.432 62.709 63.100 0.068 0.000 0.771 185 P CB 0.428 32.058 31.700 -0.115 0.000 0.858 186 K N 1.613 122.104 120.400 0.152 0.000 2.240 186 K HA 0.660 4.964 4.320 -0.027 0.000 0.271 186 K C -0.185 176.533 176.600 0.196 0.000 1.018 186 K CA -0.468 55.900 56.287 0.136 0.000 0.874 186 K CB 1.206 33.781 32.500 0.125 0.000 1.098 186 K HN 0.485 nan 8.250 nan 0.000 0.458 187 A N 3.186 126.106 122.820 0.166 0.000 2.356 187 A HA 0.794 5.098 4.320 -0.027 0.000 0.323 187 A C -1.096 176.660 177.584 0.287 0.000 1.119 187 A CA -0.556 51.605 52.037 0.206 0.000 0.790 187 A CB 0.748 19.796 19.000 0.080 0.000 1.273 187 A HN 0.904 nan 8.150 nan 0.000 0.452 188 H N -1.115 118.075 119.070 0.199 0.000 3.042 188 H HA 0.649 5.189 4.556 -0.027 0.000 0.346 188 H C -2.235 173.290 175.328 0.329 0.000 1.294 188 H CA -0.903 55.266 56.048 0.202 0.000 1.141 188 H CB 0.729 30.577 29.762 0.144 0.000 1.872 188 H HN 0.440 nan 8.280 nan 0.000 0.541 189 V N 2.317 122.426 119.914 0.325 0.000 2.459 189 V HA 0.392 4.496 4.120 -0.027 0.000 0.295 189 V C 0.572 176.968 176.094 0.504 0.000 1.029 189 V CA -0.210 62.331 62.300 0.402 0.000 0.874 189 V CB 1.435 33.565 31.823 0.512 0.000 0.985 189 V HN 1.022 nan 8.190 nan 0.000 0.438 190 T N 0.732 115.514 114.554 0.380 0.000 2.952 190 T HA 0.542 4.876 4.350 -0.027 0.000 0.286 190 T C -0.679 173.864 174.700 -0.260 0.000 1.024 190 T CA -0.636 61.572 62.100 0.181 0.000 1.029 190 T CB 1.851 70.887 68.868 0.280 0.000 1.094 190 T HN 0.703 nan 8.240 nan 0.000 0.515 191 H N 1.063 119.592 119.070 -0.902 0.000 2.609 191 H HA 0.380 4.920 4.556 -0.027 0.000 0.344 191 H C -1.153 173.552 175.328 -1.037 0.000 1.040 191 H CA -0.497 54.890 56.048 -1.102 0.000 1.216 191 H CB 1.073 29.735 29.762 -1.833 0.000 1.529 191 H HN 0.792 nan 8.280 nan 0.000 0.519 192 H N 2.075 120.868 119.070 -0.460 0.000 2.851 192 H HA 0.178 4.718 4.556 -0.027 0.000 0.372 192 H C -0.074 175.083 175.328 -0.285 0.000 1.158 192 H CA -0.751 55.149 56.048 -0.246 0.000 1.159 192 H CB 2.062 31.704 29.762 -0.200 0.000 1.757 192 H HN 0.623 nan 8.280 nan 0.000 0.546 193 S N 2.493 118.174 115.700 -0.033 0.000 2.585 193 S HA 0.451 4.905 4.470 -0.027 0.000 0.273 193 S C 0.312 174.865 174.600 -0.078 0.000 1.339 193 S CA -0.771 57.393 58.200 -0.059 0.000 1.028 193 S CB 1.327 64.520 63.200 -0.012 0.000 0.906 193 S HN 0.438 nan 8.310 nan 0.000 0.528 194 R N 0.587 121.033 120.500 -0.089 0.000 2.888 194 R HA 0.570 4.894 4.340 -0.027 0.000 0.266 194 R C -3.053 173.213 176.300 -0.057 0.000 1.020 194 R CA -2.339 53.712 56.100 -0.081 0.000 0.963 194 R CB 0.235 30.469 30.300 -0.109 0.000 1.197 194 R HN 0.449 nan 8.270 nan 0.000 0.481 195 P HA -0.009 nan 4.420 nan 0.000 0.264 195 P C -0.048 177.230 177.300 -0.037 0.000 1.183 195 P CA 0.573 63.652 63.100 -0.036 0.000 0.763 195 P CB 0.513 32.194 31.700 -0.032 0.000 0.807 196 E N 1.598 121.782 120.200 -0.027 0.000 3.180 196 E HA -0.236 4.098 4.350 -0.027 0.000 0.321 196 E C 0.188 176.771 176.600 -0.028 0.000 1.452 196 E CA 1.659 58.045 56.400 -0.024 0.000 1.710 196 E CB -1.643 28.042 29.700 -0.024 0.000 1.867 196 E HN 0.737 nan 8.360 nan 0.000 0.513 197 D N 2.110 122.491 120.400 -0.031 0.000 2.561 197 D HA 0.177 4.801 4.640 -0.027 0.000 0.232 197 D C 0.033 176.303 176.300 -0.050 0.000 1.198 197 D CA 0.189 54.170 54.000 -0.031 0.000 0.826 197 D CB 0.129 40.914 40.800 -0.025 0.000 0.992 197 D HN 0.027 nan 8.370 nan 0.000 0.490 198 K N 0.322 120.681 120.400 -0.068 0.000 2.328 198 K HA 0.638 4.942 4.320 -0.027 0.000 0.246 198 K C -0.150 176.363 176.600 -0.144 0.000 0.955 198 K CA -1.053 55.170 56.287 -0.108 0.000 0.817 198 K CB 2.885 35.320 32.500 -0.109 0.000 1.208 198 K HN 0.076 nan 8.250 nan 0.000 0.432 199 V N -2.256 117.523 119.914 -0.225 0.000 3.078 199 V HA 0.663 4.767 4.120 -0.027 0.000 0.311 199 V C -0.526 175.320 176.094 -0.414 0.000 1.138 199 V CA -0.689 61.403 62.300 -0.347 0.000 1.007 199 V CB 2.039 33.564 31.823 -0.496 0.000 1.045 199 V HN 0.654 nan 8.190 nan 0.000 0.432 200 T N 4.451 118.738 114.554 -0.445 0.000 2.771 200 T HA 0.711 5.045 4.350 -0.027 0.000 0.281 200 T C -0.854 173.567 174.700 -0.465 0.000 0.982 200 T CA -0.206 61.661 62.100 -0.387 0.000 0.978 200 T CB 1.075 69.801 68.868 -0.236 0.000 0.930 200 T HN 0.538 nan 8.240 nan 0.000 0.447 201 L N 3.547 124.476 121.223 -0.490 0.000 2.287 201 L HA 0.563 4.887 4.340 -0.027 0.000 0.287 201 L C 0.206 176.989 176.870 -0.146 0.000 1.022 201 L CA -0.426 54.184 54.840 -0.383 0.000 0.814 201 L CB 1.241 42.934 42.059 -0.610 0.000 1.217 201 L HN 0.526 nan 8.230 nan 0.000 0.420 202 R N 2.852 123.411 120.500 0.100 0.000 2.439 202 R HA 0.511 4.835 4.340 -0.027 0.000 0.310 202 R C -1.255 175.199 176.300 0.256 0.000 0.955 202 R CA -0.371 55.786 56.100 0.095 0.000 0.853 202 R CB 1.273 31.442 30.300 -0.218 0.000 1.171 202 R HN 0.716 nan 8.270 nan 0.000 0.449 203 c N 6.641 125.437 118.600 0.327 0.000 2.273 203 c HA 0.571 5.125 4.570 -0.027 0.000 0.328 203 c C -1.009 173.115 174.090 0.058 0.000 1.275 203 c CA -0.643 55.791 56.329 0.175 0.000 1.704 203 c CB -0.596 41.862 42.510 -0.086 0.000 2.326 203 c HN 0.903 nan 8.230 nan 0.000 0.517 204 W N 4.534 125.814 121.300 -0.033 0.000 2.520 204 W HA 0.616 5.259 4.660 -0.027 0.000 0.323 204 W C 0.030 176.606 176.519 0.096 0.000 1.062 204 W CA -0.354 57.018 57.345 0.044 0.000 1.215 204 W CB 1.512 30.867 29.460 -0.175 0.000 1.340 204 W HN 0.942 nan 8.180 nan 0.000 0.516 205 A N 4.780 127.854 122.820 0.423 0.000 2.318 205 A HA 0.896 5.200 4.320 -0.027 0.000 0.317 205 A C -1.318 176.640 177.584 0.624 0.000 1.159 205 A CA -0.594 51.670 52.037 0.378 0.000 0.799 205 A CB 0.595 19.659 19.000 0.106 0.000 1.194 205 A HN 0.694 nan 8.150 nan 0.000 0.479 206 L N 1.362 122.900 121.223 0.525 0.000 2.388 206 L HA 0.711 5.035 4.340 -0.027 0.000 0.264 206 L C 1.087 178.141 176.870 0.307 0.000 0.998 206 L CA -0.272 54.811 54.840 0.404 0.000 0.817 206 L CB 2.165 44.409 42.059 0.308 0.000 1.338 206 L HN 1.242 nan 8.230 nan 0.000 0.414 207 G N 1.668 110.542 108.800 0.124 0.000 2.160 207 G HA2 -0.293 3.651 3.960 -0.027 0.000 0.251 207 G HA3 -0.293 3.651 3.960 -0.027 0.000 0.251 207 G C -0.279 174.696 174.900 0.125 0.000 1.008 207 G CA 0.524 45.670 45.100 0.076 0.000 0.724 207 G HN 0.568 nan 8.290 nan 0.000 0.514 208 F N -1.289 118.728 119.950 0.110 0.000 2.399 208 F HA 0.866 5.379 4.527 -0.024 0.000 0.328 208 F C -0.202 175.780 175.800 0.304 0.000 1.084 208 F CA -2.460 55.563 58.000 0.038 0.000 1.053 208 F CB 1.183 40.004 39.000 -0.298 0.000 1.209 208 F HN 0.170 nan 8.300 nan 0.000 0.502 209 Y N 2.146 122.673 120.300 0.377 0.000 2.480 209 Y HA 0.496 5.033 4.550 -0.022 0.000 0.329 209 Y C -3.007 173.191 175.900 0.496 0.000 1.127 209 Y CA -2.501 55.858 58.100 0.432 0.000 1.037 209 Y CB 2.296 40.936 38.460 0.300 0.000 1.320 209 Y HN 0.440 nan 8.280 nan 0.000 0.446 210 P HA 0.218 nan 4.420 nan 0.000 0.275 210 P C -0.155 177.043 177.300 -0.171 0.000 1.270 210 P CA 0.623 63.220 63.100 -0.838 0.000 0.791 210 P CB 0.776 32.130 31.700 -0.577 0.000 1.089 211 A N -0.355 122.133 122.820 -0.554 0.000 2.067 211 A HA -0.096 4.208 4.320 -0.027 0.000 0.219 211 A C 0.156 177.721 177.584 -0.031 0.000 1.158 211 A CA 1.116 52.800 52.037 -0.589 0.000 0.661 211 A CB -1.590 16.586 19.000 -1.373 0.000 0.801 211 A HN 0.589 nan 8.150 nan 0.000 0.452 212 D N -0.443 119.899 120.400 -0.096 0.000 2.451 212 D HA 0.423 5.047 4.640 -0.027 0.000 0.254 212 D C -0.376 175.921 176.300 -0.005 0.000 1.204 212 D CA 0.782 54.740 54.000 -0.070 0.000 0.896 212 D CB 0.608 41.328 40.800 -0.133 0.000 1.136 212 D HN 0.398 nan 8.370 nan 0.000 0.499 213 I N 0.970 121.527 120.570 -0.022 0.000 3.004 213 I HA 0.354 4.508 4.170 -0.027 0.000 0.305 213 I C -1.300 174.789 176.117 -0.046 0.000 1.312 213 I CA -0.397 60.862 61.300 -0.068 0.000 0.992 213 I CB 2.245 40.019 38.000 -0.377 0.000 1.282 213 I HN 0.213 nan 8.210 nan 0.000 0.449 214 T N 6.233 120.790 114.554 0.005 0.000 2.881 214 T HA 0.584 4.918 4.350 -0.027 0.000 0.290 214 T C -0.942 173.835 174.700 0.127 0.000 1.000 214 T CA -0.469 61.658 62.100 0.046 0.000 0.978 214 T CB 1.380 70.254 68.868 0.010 0.000 0.997 214 T HN 0.286 nan 8.240 nan 0.000 0.443 215 L N 3.340 124.604 121.223 0.069 0.000 2.346 215 L HA 0.809 5.133 4.340 -0.027 0.000 0.276 215 L C 0.373 177.292 176.870 0.081 0.000 1.006 215 L CA -0.923 53.947 54.840 0.050 0.000 0.817 215 L CB 1.970 44.024 42.059 -0.009 0.000 1.272 215 L HN 0.781 nan 8.230 nan 0.000 0.421 216 T N -2.378 112.226 114.554 0.084 0.000 2.903 216 T HA 0.573 4.907 4.350 -0.027 0.000 0.299 216 T C -1.378 173.350 174.700 0.046 0.000 1.093 216 T CA -0.691 61.484 62.100 0.125 0.000 1.002 216 T CB 1.515 70.492 68.868 0.182 0.000 1.127 216 T HN 0.424 nan 8.240 nan 0.000 0.488 217 W N 1.026 122.438 121.300 0.186 0.000 2.573 217 W HA 0.590 5.237 4.660 -0.022 0.000 0.326 217 W C 0.074 176.719 176.519 0.211 0.000 1.049 217 W CA -0.591 56.891 57.345 0.228 0.000 1.220 217 W CB 1.964 31.541 29.460 0.195 0.000 1.373 217 W HN 0.644 nan 8.180 nan 0.000 0.507 218 Q N 2.693 122.814 119.800 0.535 0.000 2.365 218 Q HA 0.506 4.830 4.340 -0.027 0.000 0.269 218 Q C -1.423 174.763 176.000 0.310 0.000 1.061 218 Q CA -1.395 54.602 55.803 0.324 0.000 0.816 218 Q CB 2.768 31.618 28.738 0.188 0.000 1.325 218 Q HN 0.311 nan 8.270 nan 0.000 0.446 219 L N 3.870 125.175 121.223 0.138 0.000 2.276 219 L HA 0.357 4.681 4.340 -0.027 0.000 0.286 219 L C -0.830 176.023 176.870 -0.027 0.000 1.024 219 L CA -0.093 54.691 54.840 -0.093 0.000 0.826 219 L CB 0.593 42.549 42.059 -0.172 0.000 1.211 219 L HN 0.587 nan 8.230 nan 0.000 0.422 220 N N 4.639 123.327 118.700 -0.020 0.000 2.678 220 N HA -0.237 4.487 4.740 -0.027 0.000 0.268 220 N C 1.028 176.552 175.510 0.023 0.000 1.010 220 N CA 1.182 54.236 53.050 0.007 0.000 0.784 220 N CB -1.222 37.266 38.487 0.001 0.000 0.905 220 N HN 1.217 nan 8.380 nan 0.000 0.552 221 G N -1.270 107.556 108.800 0.043 0.000 2.179 221 G HA2 -0.321 3.623 3.960 -0.027 0.000 0.260 221 G HA3 -0.321 3.623 3.960 -0.027 0.000 0.260 221 G C -0.239 174.669 174.900 0.012 0.000 0.977 221 G CA 0.538 45.653 45.100 0.026 0.000 0.641 221 G HN 0.501 nan 8.290 nan 0.000 0.533 222 E N 0.974 121.190 120.200 0.027 0.000 2.166 222 E HA 0.347 4.681 4.350 -0.027 0.000 0.275 222 E C -0.018 176.615 176.600 0.055 0.000 0.941 222 E CA -0.491 55.926 56.400 0.029 0.000 0.784 222 E CB 1.104 30.822 29.700 0.030 0.000 1.115 222 E HN 0.539 nan 8.360 nan 0.000 0.399 223 E N 2.196 122.421 120.200 0.041 0.000 2.324 223 E HA 0.029 4.363 4.350 -0.027 0.000 0.271 223 E C -0.290 176.370 176.600 0.100 0.000 1.028 223 E CA -0.452 55.991 56.400 0.072 0.000 0.890 223 E CB 0.583 30.302 29.700 0.031 0.000 1.004 223 E HN 0.061 nan 8.360 nan 0.000 0.431 224 L N 5.435 126.756 121.223 0.163 0.000 2.451 224 L HA 0.014 4.338 4.340 -0.027 0.000 0.272 224 L C 1.118 178.057 176.870 0.115 0.000 1.258 224 L CA 0.751 55.683 54.840 0.153 0.000 1.132 224 L CB -0.945 41.242 42.059 0.213 0.000 1.361 224 L HN 0.707 nan 8.230 nan 0.000 0.438 225 I N 0.940 121.554 120.570 0.074 0.000 2.286 225 I HA -0.220 3.934 4.170 -0.027 0.000 0.248 225 I C 1.550 177.693 176.117 0.044 0.000 1.115 225 I CA 0.937 62.267 61.300 0.050 0.000 1.392 225 I CB 0.300 38.316 38.000 0.028 0.000 1.065 225 I HN 0.729 nan 8.210 nan 0.000 0.418 226 Q N 0.079 119.905 119.800 0.042 0.000 2.364 226 Q HA 0.205 4.529 4.340 -0.027 0.000 0.204 226 Q C 0.330 176.353 176.000 0.039 0.000 1.002 226 Q CA 0.153 55.976 55.803 0.033 0.000 1.012 226 Q CB 0.489 29.240 28.738 0.022 0.000 1.188 226 Q HN 0.419 nan 8.270 nan 0.000 0.522 227 D N -2.246 118.167 120.400 0.022 0.000 3.028 227 D HA -0.290 4.333 4.640 -0.027 0.000 0.211 227 D C -0.404 175.900 176.300 0.006 0.000 1.136 227 D CA 1.867 55.872 54.000 0.008 0.000 0.987 227 D CB -1.367 39.433 40.800 0.000 0.000 1.128 227 D HN 0.563 nan 8.370 nan 0.000 0.406 228 M N 0.458 120.082 119.600 0.041 0.000 2.238 228 M HA 0.303 4.767 4.480 -0.027 0.000 0.350 228 M C -0.431 175.913 176.300 0.072 0.000 1.138 228 M CA -0.656 54.688 55.300 0.072 0.000 1.040 228 M CB 1.395 34.087 32.600 0.153 0.000 1.639 228 M HN 0.169 nan 8.290 nan 0.000 0.451 229 E N 4.571 124.831 120.200 0.100 0.000 2.216 229 E HA 0.524 4.858 4.350 -0.027 0.000 0.279 229 E C -1.761 174.900 176.600 0.101 0.000 0.997 229 E CA -0.483 55.983 56.400 0.110 0.000 0.817 229 E CB 1.278 31.088 29.700 0.183 0.000 1.096 229 E HN 0.731 nan 8.360 nan 0.000 0.393 230 L N 3.572 124.741 121.223 -0.089 0.000 2.333 230 L HA 0.538 4.862 4.340 -0.027 0.000 0.263 230 L C -0.593 175.930 176.870 -0.580 0.000 1.014 230 L CA -1.173 53.505 54.840 -0.270 0.000 0.820 230 L CB 2.092 44.066 42.059 -0.141 0.000 1.352 230 L HN 0.430 nan 8.230 nan 0.000 0.421 231 V N -2.045 117.359 119.914 -0.851 0.000 2.769 231 V HA 0.521 4.625 4.120 -0.027 0.000 0.312 231 V C -0.209 175.671 176.094 -0.357 0.000 1.058 231 V CA -0.972 60.914 62.300 -0.689 0.000 0.952 231 V CB 1.639 32.884 31.823 -0.963 0.000 1.019 231 V HN 0.585 nan 8.190 nan 0.000 0.445 232 E N 1.672 121.742 120.200 -0.217 0.000 2.414 232 E HA 0.143 4.477 4.350 -0.027 0.000 0.263 232 E C 0.326 176.891 176.600 -0.058 0.000 1.000 232 E CA 0.229 56.566 56.400 -0.105 0.000 0.914 232 E CB 0.672 30.336 29.700 -0.060 0.000 0.948 232 E HN 0.864 nan 8.360 nan 0.000 0.444 233 T N 4.402 118.962 114.554 0.009 0.000 2.933 233 T HA 0.083 4.417 4.350 -0.027 0.000 0.306 233 T C 0.667 175.464 174.700 0.161 0.000 1.045 233 T CA 0.332 62.504 62.100 0.119 0.000 1.143 233 T CB 0.149 69.098 68.868 0.136 0.000 1.003 233 T HN 0.369 nan 8.240 nan 0.000 0.540 234 R N 2.760 123.401 120.500 0.234 0.000 2.673 234 R HA 0.532 4.856 4.340 -0.027 0.000 0.281 234 R C -3.372 173.043 176.300 0.192 0.000 0.991 234 R CA -2.451 53.772 56.100 0.205 0.000 0.896 234 R CB 1.558 31.923 30.300 0.108 0.000 1.201 234 R HN 0.279 nan 8.270 nan 0.000 0.457 235 P HA 0.090 nan 4.420 nan 0.000 0.276 235 P C 0.085 177.254 177.300 -0.217 0.000 1.230 235 P CA -0.153 62.740 63.100 -0.346 0.000 0.776 235 P CB 1.604 33.128 31.700 -0.293 0.000 0.888 236 A N 3.040 125.688 122.820 -0.287 0.000 2.067 236 A HA 0.260 4.564 4.320 -0.027 0.000 0.217 236 A C 1.680 179.188 177.584 -0.126 0.000 1.156 236 A CA 1.407 53.357 52.037 -0.144 0.000 0.683 236 A CB -1.262 17.659 19.000 -0.130 0.000 0.808 236 A HN 0.710 nan 8.150 nan 0.000 0.455 237 G N -0.170 108.522 108.800 -0.179 0.000 2.195 237 G HA2 -0.249 3.695 3.960 -0.027 0.000 0.224 237 G HA3 -0.249 3.695 3.960 -0.027 0.000 0.224 237 G C 0.286 175.115 174.900 -0.118 0.000 0.990 237 G CA 0.789 45.814 45.100 -0.125 0.000 0.639 237 G HN 0.837 nan 8.290 nan 0.000 0.514 238 D N -0.446 119.871 120.400 -0.138 0.000 2.440 238 D HA 0.450 5.074 4.640 -0.027 0.000 0.216 238 D C 1.647 177.868 176.300 -0.132 0.000 1.150 238 D CA 0.541 54.474 54.000 -0.110 0.000 0.832 238 D CB -0.218 40.532 40.800 -0.083 0.000 0.992 238 D HN 1.544 nan 8.370 nan 0.000 0.502 239 G N 0.075 108.760 108.800 -0.191 0.000 2.194 239 G HA2 -0.241 3.703 3.960 -0.027 0.000 0.236 239 G HA3 -0.241 3.703 3.960 -0.027 0.000 0.236 239 G C 0.490 175.278 174.900 -0.187 0.000 0.987 239 G CA 0.351 45.339 45.100 -0.187 0.000 0.635 239 G HN 0.816 nan 8.290 nan 0.000 0.520 240 T N -1.494 112.915 114.554 -0.242 0.000 2.937 240 T HA 0.818 5.152 4.350 -0.027 0.000 0.283 240 T C -0.227 174.145 174.700 -0.547 0.000 1.012 240 T CA -0.803 61.188 62.100 -0.181 0.000 0.997 240 T CB 2.277 71.100 68.868 -0.077 0.000 1.136 240 T HN 0.380 nan 8.240 nan 0.000 0.551 241 F N -0.214 119.452 119.950 -0.474 0.000 2.598 241 F HA 0.615 5.130 4.527 -0.021 0.000 0.327 241 F C 0.339 175.603 175.800 -0.894 0.000 1.057 241 F CA -0.940 56.658 58.000 -0.670 0.000 0.957 241 F CB 2.382 40.948 39.000 -0.723 0.000 1.278 241 F HN 0.588 nan 8.300 nan 0.000 0.484 242 Q N 1.015 120.731 119.800 -0.139 0.000 2.423 242 Q HA 0.654 4.978 4.340 -0.027 0.000 0.278 242 Q C -1.450 174.800 176.000 0.417 0.000 1.097 242 Q CA -1.299 54.639 55.803 0.225 0.000 0.809 242 Q CB 3.730 32.642 28.738 0.291 0.000 1.391 242 Q HN 0.516 nan 8.270 nan 0.000 0.428 243 K N 1.284 121.986 120.400 0.502 0.000 2.568 243 K HA 0.526 4.830 4.320 -0.027 0.000 0.273 243 K C -1.952 174.748 176.600 0.168 0.000 0.951 243 K CA -0.640 55.784 56.287 0.228 0.000 0.854 243 K CB 1.990 34.629 32.500 0.232 0.000 1.424 243 K HN 0.758 nan 8.250 nan 0.000 0.427 244 W N 0.720 121.943 121.300 -0.129 0.000 3.062 244 W HA 0.831 5.475 4.660 -0.026 0.000 0.336 244 W C -1.933 174.484 176.519 -0.170 0.000 1.224 244 W CA -1.133 56.023 57.345 -0.315 0.000 1.159 244 W CB 1.389 30.288 29.460 -0.936 0.000 1.454 244 W HN 0.686 nan 8.180 nan 0.000 0.569 245 A N 2.155 125.214 122.820 0.397 0.000 2.427 245 A HA 0.680 4.984 4.320 -0.027 0.000 0.298 245 A C -0.825 177.143 177.584 0.641 0.000 1.036 245 A CA -0.420 51.878 52.037 0.435 0.000 0.701 245 A CB 1.524 20.693 19.000 0.280 0.000 1.250 245 A HN 0.911 nan 8.150 nan 0.000 0.412 246 S N 0.671 116.674 115.700 0.506 0.000 2.599 246 S HA 0.891 5.345 4.470 -0.027 0.000 0.294 246 S C -0.422 174.114 174.600 -0.107 0.000 1.094 246 S CA -0.144 58.161 58.200 0.176 0.000 0.931 246 S CB 1.468 64.655 63.200 -0.021 0.000 1.093 246 S HN 2.054 nan 8.310 nan 0.000 0.488 247 V N -1.021 118.591 119.914 -0.502 0.000 3.007 247 V HA 0.836 4.940 4.120 -0.027 0.000 0.311 247 V C -0.755 175.040 176.094 -0.498 0.000 1.120 247 V CA -0.952 61.039 62.300 -0.516 0.000 0.980 247 V CB 1.392 32.762 31.823 -0.756 0.000 1.033 247 V HN 0.804 nan 8.190 nan 0.000 0.429 248 V N 3.871 123.570 119.914 -0.358 0.000 2.407 248 V HA 0.706 4.810 4.120 -0.027 0.000 0.278 248 V C 0.261 176.132 176.094 -0.372 0.000 1.037 248 V CA 0.092 62.195 62.300 -0.327 0.000 0.900 248 V CB 1.227 32.928 31.823 -0.203 0.000 0.983 248 V HN 1.157 nan 8.190 nan 0.000 0.459 249 V N 3.709 123.365 119.914 -0.430 0.000 3.102 249 V HA 0.789 4.893 4.120 -0.027 0.000 0.312 249 V C -2.915 173.037 176.094 -0.236 0.000 1.135 249 V CA -2.980 59.061 62.300 -0.431 0.000 1.022 249 V CB 2.267 33.567 31.823 -0.872 0.000 1.056 249 V HN 0.628 nan 8.190 nan 0.000 0.436 250 P HA 0.258 nan 4.420 nan 0.000 0.271 250 P C -0.467 176.795 177.300 -0.062 0.000 1.216 250 P CA -0.236 62.815 63.100 -0.082 0.000 0.776 250 P CB 0.388 32.053 31.700 -0.058 0.000 0.881 251 L N 3.233 124.430 121.223 -0.044 0.000 2.559 251 L HA 0.251 4.575 4.340 -0.027 0.000 0.274 251 L C 1.411 178.299 176.870 0.030 0.000 1.205 251 L CA 1.951 56.793 54.840 0.003 0.000 0.907 251 L CB -1.174 40.888 42.059 0.005 0.000 1.153 251 L HN 0.801 nan 8.230 nan 0.000 0.490 252 G N 3.301 112.151 108.800 0.083 0.000 2.195 252 G HA2 -0.249 3.695 3.960 -0.027 0.000 0.246 252 G HA3 -0.249 3.695 3.960 -0.027 0.000 0.246 252 G C 0.857 175.835 174.900 0.131 0.000 0.984 252 G CA 0.315 45.479 45.100 0.106 0.000 0.633 252 G HN 0.557 nan 8.290 nan 0.000 0.525 253 K N 0.306 120.764 120.400 0.097 0.000 2.399 253 K HA 0.304 4.608 4.320 -0.027 0.000 0.204 253 K C 1.554 178.399 176.600 0.409 0.000 1.023 253 K CA 0.354 56.692 56.287 0.085 0.000 1.127 253 K CB 0.594 32.997 32.500 -0.162 0.000 0.856 253 K HN 0.443 nan 8.250 nan 0.000 0.514 254 E N 0.940 121.357 120.200 0.361 0.000 2.118 254 E HA -0.163 4.171 4.350 -0.027 0.000 0.195 254 E C 1.415 178.345 176.600 0.550 0.000 0.992 254 E CA 1.108 57.755 56.400 0.412 0.000 0.804 254 E CB 0.106 30.084 29.700 0.464 0.000 0.741 254 E HN 0.122 nan 8.360 nan 0.000 0.458 255 Q N -0.684 119.416 119.800 0.500 0.000 2.515 255 Q HA -0.063 4.261 4.340 -0.027 0.000 0.212 255 Q C 0.810 176.988 176.000 0.296 0.000 0.970 255 Q CA 0.695 56.712 55.803 0.357 0.000 0.941 255 Q CB 0.009 28.873 28.738 0.210 0.000 0.998 255 Q HN 0.499 nan 8.270 nan 0.000 0.518 256 Y N -1.291 119.140 120.300 0.217 0.000 2.511 256 Y HA 0.023 4.556 4.550 -0.027 0.000 0.279 256 Y C 0.000 175.819 175.900 -0.136 0.000 1.157 256 Y CA -0.074 58.020 58.100 -0.011 0.000 1.300 256 Y CB 0.266 38.629 38.460 -0.162 0.000 1.052 256 Y HN -0.016 nan 8.280 nan 0.000 0.529 257 Y N -0.649 119.857 120.300 0.343 0.000 2.446 257 Y HA 0.511 5.045 4.550 -0.028 0.000 0.345 257 Y C 0.278 176.474 175.900 0.494 0.000 0.984 257 Y CA -1.665 56.676 58.100 0.401 0.000 1.058 257 Y CB 1.760 40.412 38.460 0.319 0.000 1.220 257 Y HN -0.207 nan 8.280 nan 0.000 0.455 258 T N -0.938 113.992 114.554 0.628 0.000 2.886 258 T HA 0.488 4.822 4.350 -0.027 0.000 0.292 258 T C -0.955 173.802 174.700 0.096 0.000 1.012 258 T CA -0.783 61.508 62.100 0.319 0.000 0.982 258 T CB 1.100 70.056 68.868 0.147 0.000 1.018 258 T HN 0.826 nan 8.240 nan 0.000 0.451 259 c N 4.238 122.538 118.600 -0.500 0.000 2.365 259 c HA 0.621 5.175 4.570 -0.027 0.000 0.351 259 c C -0.318 173.432 174.090 -0.566 0.000 1.240 259 c CA -0.287 55.523 56.329 -0.864 0.000 2.062 259 c CB -0.630 41.117 42.510 -1.272 0.000 2.387 259 c HN 1.006 nan 8.230 nan 0.000 0.537 260 H N 3.778 122.641 119.070 -0.344 0.000 2.529 260 H HA 0.514 5.053 4.556 -0.028 0.000 0.348 260 H C -0.971 174.137 175.328 -0.366 0.000 1.079 260 H CA -0.422 55.431 56.048 -0.325 0.000 1.198 260 H CB 1.897 31.538 29.762 -0.202 0.000 1.521 260 H HN 0.487 nan 8.280 nan 0.000 0.514 261 V N 4.749 124.424 119.914 -0.399 0.000 2.409 261 V HA 0.201 4.305 4.120 -0.027 0.000 0.291 261 V C -0.986 174.887 176.094 -0.367 0.000 1.020 261 V CA -0.747 61.387 62.300 -0.276 0.000 0.848 261 V CB 0.780 32.490 31.823 -0.188 0.000 0.990 261 V HN 0.613 nan 8.190 nan 0.000 0.430 262 Y N 3.855 124.133 120.300 -0.038 0.000 2.334 262 Y HA 0.722 5.254 4.550 -0.030 0.000 0.336 262 Y C -0.022 175.874 175.900 -0.006 0.000 0.960 262 Y CA -0.471 57.618 58.100 -0.018 0.000 1.164 262 Y CB 1.511 39.953 38.460 -0.029 0.000 1.155 262 Y HN 0.795 nan 8.280 nan 0.000 0.478 263 H N 1.530 120.611 119.070 0.018 0.000 3.038 263 H HA 0.152 4.699 4.556 -0.014 0.000 0.362 263 H C 0.442 175.775 175.328 0.008 0.000 1.167 263 H CA -0.788 55.241 56.048 -0.031 0.000 1.197 263 H CB 1.692 31.392 29.762 -0.103 0.000 1.840 263 H HN 0.704 nan 8.280 nan 0.000 0.540 264 Q N 2.442 121.959 119.800 -0.471 0.000 2.297 264 Q HA -0.069 4.255 4.340 -0.027 0.000 0.208 264 Q C 1.249 177.231 176.000 -0.030 0.000 0.981 264 Q CA 1.627 57.297 55.803 -0.223 0.000 0.876 264 Q CB -0.030 28.548 28.738 -0.267 0.000 0.921 264 Q HN 0.749 nan 8.270 nan 0.000 0.446 265 G N 1.287 110.190 108.800 0.171 0.000 2.534 265 G HA2 0.067 4.011 3.960 -0.027 0.000 0.217 265 G HA3 0.067 4.011 3.960 -0.027 0.000 0.217 265 G C 0.552 175.564 174.900 0.186 0.000 1.128 265 G CA -0.166 45.099 45.100 0.274 0.000 0.784 265 G HN 0.176 nan 8.290 nan 0.000 0.542 266 L N 1.214 122.537 121.223 0.167 0.000 2.371 266 L HA 0.227 4.551 4.340 -0.027 0.000 0.272 266 L C -0.629 176.276 176.870 0.059 0.000 1.124 266 L CA -1.635 53.261 54.840 0.094 0.000 0.816 266 L CB 1.530 43.630 42.059 0.068 0.000 1.129 266 L HN -0.022 nan 8.230 nan 0.000 0.448 267 P HA -0.100 nan 4.420 nan 0.000 0.219 267 P C -0.281 177.033 177.300 0.024 0.000 1.150 267 P CA 1.052 64.171 63.100 0.031 0.000 0.814 267 P CB 0.249 31.964 31.700 0.025 0.000 0.787 268 E N -1.455 118.754 120.200 0.015 0.000 2.423 268 E HA 0.520 4.854 4.350 -0.027 0.000 0.280 268 E C -3.241 173.342 176.600 -0.028 0.000 1.030 268 E CA -2.592 53.812 56.400 0.007 0.000 0.812 268 E CB 0.706 30.408 29.700 0.003 0.000 1.313 268 E HN -0.261 nan 8.360 nan 0.000 0.456 269 P HA 0.068 nan 4.420 nan 0.000 0.267 269 P C -0.667 176.513 177.300 -0.200 0.000 1.200 269 P CA -0.023 62.951 63.100 -0.211 0.000 0.772 269 P CB 0.391 31.845 31.700 -0.411 0.000 0.855 270 L N 2.040 123.122 121.223 -0.235 0.000 2.371 270 L HA 0.320 4.644 4.340 -0.027 0.000 0.272 270 L C 0.520 177.211 176.870 -0.298 0.000 1.124 270 L CA 0.171 54.891 54.840 -0.200 0.000 0.816 270 L CB 0.502 42.471 42.059 -0.150 0.000 1.129 270 L HN 0.316 nan 8.230 nan 0.000 0.448 271 T N 4.227 118.617 114.554 -0.274 0.000 2.812 271 T HA 0.719 5.053 4.350 -0.027 0.000 0.282 271 T C -0.534 174.009 174.700 -0.261 0.000 0.990 271 T CA -0.453 61.402 62.100 -0.408 0.000 0.960 271 T CB 1.397 70.067 68.868 -0.329 0.000 0.948 271 T HN 0.165 nan 8.240 nan 0.000 0.438 272 L N 2.499 123.556 121.223 -0.277 0.000 2.393 272 L HA 0.714 5.038 4.340 -0.027 0.000 0.260 272 L C 0.051 176.897 176.870 -0.039 0.000 1.002 272 L CA -0.920 53.847 54.840 -0.121 0.000 0.818 272 L CB 2.018 44.026 42.059 -0.086 0.000 1.369 272 L HN 0.387 nan 8.230 nan 0.000 0.412 273 R N -0.131 120.417 120.500 0.081 0.000 2.867 273 R HA 0.319 4.643 4.340 -0.027 0.000 0.268 273 R C -1.364 175.127 176.300 0.319 0.000 1.014 273 R CA -0.787 55.455 56.100 0.238 0.000 0.946 273 R CB 2.225 32.645 30.300 0.199 0.000 1.208 273 R HN 0.784 nan 8.270 nan 0.000 0.477 274 W N 2.863 124.316 121.300 0.255 0.000 2.347 274 W HA 0.000 4.643 4.660 -0.028 0.000 0.333 274 W C -1.090 175.514 176.519 0.140 0.000 1.383 274 W CA 0.542 58.016 57.345 0.214 0.000 1.283 274 W CB 0.564 30.171 29.460 0.244 0.000 1.253 274 W HN 0.527 nan 8.180 nan 0.000 0.563 275 E N 8.053 127.831 120.200 -0.703 0.000 2.255 275 E HA 0.194 4.528 4.350 -0.027 0.000 0.245 275 E C -2.116 173.689 176.600 -1.326 0.000 0.909 275 E CA -1.953 53.964 56.400 -0.806 0.000 0.747 275 E CB 1.236 30.733 29.700 -0.339 0.000 1.215 275 E HN 0.190 nan 8.360 nan 0.000 0.424 276 P HA 0.125 nan 4.420 nan 0.000 0.271 276 P C -2.386 174.670 177.300 -0.407 0.000 1.220 276 P CA -1.130 61.469 63.100 -0.835 0.000 0.768 276 P CB -0.063 31.414 31.700 -0.371 0.000 0.848 277 P HA 0.143 nan 4.420 nan 0.000 0.268 277 P C -1.907 175.331 177.300 -0.102 0.000 1.208 277 P CA -0.693 62.323 63.100 -0.140 0.000 0.777 277 P CB -1.102 30.555 31.700 -0.071 0.000 0.875 278 P HA 0.318 nan 4.420 nan 0.000 0.267 278 P C -1.206 176.071 177.300 -0.038 0.000 1.200 278 P CA 0.418 63.484 63.100 -0.056 0.000 0.772 278 P CB 0.727 32.398 31.700 -0.048 0.000 0.855 279 S N 0.000 115.683 115.700 -0.029 0.000 2.498 279 S HA 0.000 4.454 4.470 -0.027 0.000 0.327 279 S CA 0.000 nan 58.200 nan 0.000 1.107 279 S CB 0.000 nan 63.200 nan 0.000 0.593 279 S HN 0.000 nan 8.310 nan 0.000 0.517