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 1ibk_1_D DATA FIRST_RESID 2 DATA SEQUENCE GRYIGPVCRL CRREGVKLYL KGERCYSPKC AMERRPYPPG QHGQKRARRP DATA SEQUENCE SDYAVRLREK QKLRRIYGIS ERQFRNLFEE ASKKKGVTGS VFLGLLESRL DATA SEQUENCE DNVVYRLGFA VSRRQARQLV RHGHITVNGR RVDLPSYRVR PGDEIAVAEK DATA SEQUENCE SRNLELIRQN LEAMKGRKVG PWLSLDVEGM KGKFLRLPDR EDLALPVNEQ DATA SEQUENCE LVIEFYSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.918 174.900 0.031 0.000 0.946 2 G CA 0.000 45.120 45.100 0.034 0.000 0.502 3 R N -1.082 119.452 120.500 0.056 0.000 3.531 3 R HA -0.200 4.141 4.340 0.000 0.000 0.280 3 R C 0.766 177.126 176.300 0.099 0.000 1.130 3 R CA 1.377 57.518 56.100 0.068 0.000 0.757 3 R CB -2.891 27.430 30.300 0.035 0.000 1.218 3 R HN 1.746 nan 8.270 nan 0.000 0.454 4 Y N -0.479 119.822 120.300 0.001 0.000 2.613 4 Y HA -0.508 4.042 4.550 0.000 0.000 0.487 4 Y C 1.069 176.968 175.900 -0.002 0.000 0.944 4 Y CA 2.563 60.660 58.100 -0.004 0.000 3.280 4 Y CB -0.890 37.560 38.460 -0.016 0.000 0.928 4 Y HN 0.467 nan 8.280 nan 0.000 0.580 5 I N -0.522 119.749 120.570 -0.499 0.000 9.058 5 I HA 0.079 4.249 4.170 0.000 0.000 0.126 5 I C 0.234 175.721 176.117 -1.050 0.000 1.865 5 I CA 1.444 62.445 61.300 -0.498 0.000 2.042 5 I CB -1.157 36.675 38.000 -0.279 0.000 3.943 5 I HN 1.613 nan 8.210 nan 0.000 0.170 6 G N 4.195 112.724 108.800 -0.452 0.000 2.479 6 G HA2 0.113 4.073 3.960 0.000 0.000 0.686 6 G HA3 0.113 4.073 3.960 0.000 0.000 0.686 6 G C -3.025 171.929 174.900 0.090 0.000 1.295 6 G CA -0.553 44.375 45.100 -0.286 0.000 0.922 6 G HN 0.744 nan 8.290 nan 0.000 0.582 7 P HA 0.168 nan 4.420 nan 0.000 0.261 7 P C 1.066 178.513 177.300 0.246 0.000 1.165 7 P CA 0.964 64.160 63.100 0.161 0.000 0.759 7 P CB 0.851 32.617 31.700 0.111 0.000 0.772 8 V N 1.882 121.878 119.914 0.138 0.000 2.911 8 V HA -0.031 4.089 4.120 0.000 0.000 0.237 8 V C 2.421 178.498 176.094 -0.029 0.000 1.156 8 V CA 0.685 63.014 62.300 0.048 0.000 1.180 8 V CB -1.312 30.540 31.823 0.049 0.000 0.932 8 V HN 0.471 nan 8.190 nan 0.000 0.483 9 C N 1.981 121.272 119.300 -0.016 0.000 2.402 9 C HA -0.113 4.347 4.460 0.000 0.000 0.301 9 C C 2.890 177.855 174.990 -0.043 0.000 1.455 9 C CA 1.873 60.863 59.018 -0.046 0.000 1.787 9 C CB -1.608 26.113 27.740 -0.032 0.000 1.726 9 C HN 0.673 nan 8.230 nan 0.000 0.565 10 R N 0.050 120.537 120.500 -0.021 0.000 2.299 10 R HA 0.064 4.404 4.340 0.000 0.000 0.197 10 R C 1.388 177.657 176.300 -0.051 0.000 0.971 10 R CA 1.104 57.196 56.100 -0.012 0.000 1.030 10 R CB -0.197 30.117 30.300 0.023 0.000 0.932 10 R HN 0.453 nan 8.270 nan 0.000 0.477 11 L N -0.852 120.311 121.223 -0.100 0.000 2.349 11 L HA 0.088 4.428 4.340 0.000 0.000 0.200 11 L C 2.422 179.214 176.870 -0.129 0.000 1.064 11 L CA -0.093 54.663 54.840 -0.141 0.000 0.821 11 L CB -0.827 41.100 42.059 -0.220 0.000 1.027 11 L HN 0.110 nan 8.230 nan 0.000 0.476 12 C N 0.967 120.187 119.300 -0.134 0.000 2.336 12 C HA -0.255 4.205 4.460 0.000 0.000 0.272 12 C C 3.137 178.052 174.990 -0.126 0.000 1.160 12 C CA 1.492 60.419 59.018 -0.152 0.000 1.783 12 C CB -0.833 26.812 27.740 -0.159 0.000 2.050 12 C HN 0.405 nan 8.230 nan 0.000 0.443 13 R N -0.252 120.193 120.500 -0.093 0.000 2.082 13 R HA -0.158 4.182 4.340 0.000 0.000 0.234 13 R C 2.360 178.634 176.300 -0.043 0.000 1.136 13 R CA 1.987 58.051 56.100 -0.060 0.000 0.935 13 R CB -0.538 29.754 30.300 -0.013 0.000 0.842 13 R HN 0.452 nan 8.270 nan 0.000 0.430 14 R N 1.551 122.024 120.500 -0.044 0.000 2.097 14 R HA -0.180 4.160 4.340 0.000 0.000 0.236 14 R C 1.734 177.994 176.300 -0.067 0.000 1.135 14 R CA 2.024 58.097 56.100 -0.045 0.000 0.934 14 R CB -0.669 29.595 30.300 -0.061 0.000 0.846 14 R HN 0.048 nan 8.270 nan 0.000 0.431 15 E N -0.894 119.249 120.200 -0.096 0.000 2.401 15 E HA 0.056 4.406 4.350 0.000 0.000 0.199 15 E C 1.196 177.742 176.600 -0.091 0.000 1.023 15 E CA 1.174 57.511 56.400 -0.105 0.000 0.859 15 E CB -0.265 29.359 29.700 -0.128 0.000 0.780 15 E HN 0.609 nan 8.360 nan 0.000 0.523 16 G N -0.618 108.132 108.800 -0.083 0.000 3.444 16 G HA2 -0.381 3.579 3.960 0.000 0.000 0.222 16 G HA3 -0.381 3.579 3.960 0.000 0.000 0.222 16 G C 0.639 175.479 174.900 -0.100 0.000 1.358 16 G CA 0.360 45.413 45.100 -0.077 0.000 0.880 16 G HN 0.241 nan 8.290 nan 0.000 0.555 17 V N 1.643 121.494 119.914 -0.104 0.000 3.484 17 V HA 0.318 4.438 4.120 0.000 0.000 0.304 17 V C 1.114 177.100 176.094 -0.179 0.000 1.116 17 V CA 1.002 63.230 62.300 -0.120 0.000 1.187 17 V CB 1.248 33.010 31.823 -0.101 0.000 1.062 17 V HN 0.544 nan 8.190 nan 0.000 0.489 18 K N 2.198 122.455 120.400 -0.238 0.000 2.300 18 K HA 0.418 4.738 4.320 0.000 0.000 0.264 18 K C -1.379 174.904 176.600 -0.529 0.000 1.083 18 K CA -0.661 55.378 56.287 -0.414 0.000 0.958 18 K CB 0.137 32.346 32.500 -0.484 0.000 1.318 18 K HN 0.471 nan 8.250 nan 0.000 0.448 19 L N 3.524 124.507 121.223 -0.401 0.000 2.360 19 L HA 0.327 4.667 4.340 0.000 0.000 0.265 19 L C -0.821 175.885 176.870 -0.274 0.000 1.066 19 L CA -1.021 53.652 54.840 -0.279 0.000 0.929 19 L CB -0.907 41.051 42.059 -0.170 0.000 1.306 19 L HN 0.310 nan 8.230 nan 0.000 0.434 20 Y N 3.351 123.569 120.300 -0.137 0.000 2.867 20 Y HA -0.057 4.493 4.550 0.000 0.000 0.367 20 Y C 1.007 176.833 175.900 -0.123 0.000 1.310 20 Y CA 0.426 58.450 58.100 -0.127 0.000 1.655 20 Y CB -0.192 38.206 38.460 -0.103 0.000 1.181 20 Y HN 0.563 nan 8.280 nan 0.000 0.533 21 L N 3.322 124.545 121.223 -0.001 0.000 3.168 21 L HA 0.296 4.636 4.340 0.000 0.000 0.277 21 L C 0.862 177.745 176.870 0.022 0.000 1.245 21 L CA 0.113 54.933 54.840 -0.033 0.000 1.035 21 L CB 0.155 42.179 42.059 -0.058 0.000 1.399 21 L HN 0.619 nan 8.230 nan 0.000 0.580 22 K N -0.570 119.885 120.400 0.090 0.000 2.603 22 K HA 0.282 4.602 4.320 0.000 0.000 0.216 22 K C 1.119 177.836 176.600 0.196 0.000 1.562 22 K CA 0.418 56.776 56.287 0.119 0.000 1.012 22 K CB 1.880 34.437 32.500 0.094 0.000 1.280 22 K HN 0.222 nan 8.250 nan 0.000 0.620 23 G N 2.640 111.619 108.800 0.298 0.000 2.675 23 G HA2 -0.409 3.551 3.960 0.000 0.000 0.312 23 G HA3 -0.409 3.551 3.960 0.000 0.000 0.312 23 G C 0.071 175.248 174.900 0.463 0.000 1.186 23 G CA 0.614 45.956 45.100 0.403 0.000 0.965 23 G HN 0.400 nan 8.290 nan 0.000 0.548 24 E N 1.107 121.458 120.200 0.252 0.000 2.458 24 E HA 0.267 4.617 4.350 0.000 0.000 0.264 24 E C 1.375 178.107 176.600 0.221 0.000 1.097 24 E CA 0.825 57.348 56.400 0.204 0.000 0.973 24 E CB 0.296 30.056 29.700 0.101 0.000 0.963 24 E HN 0.836 nan 8.360 nan 0.000 0.451 25 R N 1.024 121.640 120.500 0.193 0.000 1.242 25 R HA -0.293 4.047 4.340 0.000 0.000 0.031 25 R C 1.500 177.879 176.300 0.131 0.000 0.958 25 R CA 1.740 57.921 56.100 0.136 0.000 1.982 25 R CB -1.996 28.358 30.300 0.091 0.000 0.179 25 R HN 0.718 nan 8.270 nan 0.000 0.729 26 C N 1.045 120.425 119.300 0.134 0.000 2.496 26 C HA 0.060 4.520 4.460 0.000 0.000 0.294 26 C C 1.509 176.522 174.990 0.039 0.000 1.490 26 C CA 0.888 59.934 59.018 0.045 0.000 1.672 26 C CB -1.510 26.256 27.740 0.043 0.000 1.580 26 C HN 0.550 nan 8.230 nan 0.000 0.598 27 Y N -0.311 120.088 120.300 0.166 0.000 2.512 27 Y HA 0.166 4.716 4.550 0.000 0.000 0.268 27 Y C 1.888 177.838 175.900 0.083 0.000 1.102 27 Y CA 0.637 58.828 58.100 0.151 0.000 1.261 27 Y CB 0.022 38.532 38.460 0.085 0.000 1.250 27 Y HN 0.330 nan 8.280 nan 0.000 0.506 28 S N 0.522 116.338 115.700 0.193 0.000 2.607 28 S HA 0.299 4.769 4.470 0.000 0.000 0.272 28 S C -2.484 172.155 174.600 0.065 0.000 1.166 28 S CA -1.071 57.198 58.200 0.114 0.000 1.021 28 S CB 0.281 63.534 63.200 0.089 0.000 1.113 28 S HN -0.113 nan 8.310 nan 0.000 0.531 29 P HA 0.476 nan 4.420 nan 0.000 0.209 29 P C -0.590 176.714 177.300 0.006 0.000 1.843 29 P CA -0.199 62.911 63.100 0.017 0.000 0.985 29 P CB -0.074 31.634 31.700 0.014 0.000 1.904 30 K N -1.709 118.694 120.400 0.004 0.000 2.601 30 K HA 0.072 4.392 4.320 0.000 0.000 0.214 30 K C 1.114 177.700 176.600 -0.023 0.000 1.628 30 K CA 0.029 56.313 56.287 -0.005 0.000 1.036 30 K CB -0.316 32.191 32.500 0.013 0.000 1.352 30 K HN 0.137 nan 8.250 nan 0.000 0.607 31 C N 1.825 121.102 119.300 -0.037 0.000 2.434 31 C HA 0.069 4.529 4.460 0.000 0.000 0.298 31 C C 1.692 176.627 174.990 -0.092 0.000 1.495 31 C CA 1.135 60.109 59.018 -0.073 0.000 1.756 31 C CB -1.948 25.714 27.740 -0.130 0.000 1.647 31 C HN 0.602 nan 8.230 nan 0.000 0.579 32 A N -1.436 121.335 122.820 -0.081 0.000 4.287 32 A HA -0.293 4.027 4.320 0.000 0.000 0.258 32 A C 1.400 178.896 177.584 -0.147 0.000 0.811 32 A CA 1.873 53.848 52.037 -0.104 0.000 1.245 32 A CB -1.819 17.128 19.000 -0.089 0.000 1.055 32 A HN 0.502 nan 8.150 nan 0.000 0.763 33 M N 0.013 119.525 119.600 -0.146 0.000 2.700 33 M HA 0.164 4.644 4.480 0.000 0.000 0.249 33 M C 0.380 176.597 176.300 -0.138 0.000 1.082 33 M CA 0.880 56.085 55.300 -0.159 0.000 1.077 33 M CB -1.173 31.326 32.600 -0.168 0.000 1.477 33 M HN 0.519 nan 8.290 nan 0.000 0.529 34 E N 0.611 120.739 120.200 -0.120 0.000 2.121 34 E HA 0.416 4.766 4.350 0.000 0.000 0.255 34 E C -0.676 175.861 176.600 -0.105 0.000 0.906 34 E CA -0.151 56.194 56.400 -0.091 0.000 0.745 34 E CB 0.461 30.125 29.700 -0.059 0.000 1.155 34 E HN 0.122 nan 8.360 nan 0.000 0.424 35 R N 3.257 123.682 120.500 -0.126 0.000 2.650 35 R HA -0.194 4.146 4.340 0.000 0.000 0.315 35 R C -0.328 175.832 176.300 -0.234 0.000 0.986 35 R CA 0.345 56.361 56.100 -0.140 0.000 0.744 35 R CB -0.969 29.285 30.300 -0.077 0.000 2.072 35 R HN 0.727 nan 8.270 nan 0.000 0.477 36 R N -1.536 118.696 120.500 -0.447 0.000 2.674 36 R HA -0.073 4.267 4.340 0.000 0.000 0.484 36 R C -2.333 173.443 176.300 -0.872 0.000 0.863 36 R CA -0.044 55.486 56.100 -0.951 0.000 1.028 36 R CB -0.685 29.328 30.300 -0.478 0.000 1.951 36 R HN 0.255 nan 8.270 nan 0.000 0.427 37 P HA -0.123 nan 4.420 nan 0.000 0.234 37 P C -0.118 177.071 177.300 -0.185 0.000 1.162 37 P CA 1.077 64.005 63.100 -0.287 0.000 0.759 37 P CB -0.248 31.344 31.700 -0.181 0.000 0.813 38 Y N -1.512 118.770 120.300 -0.030 0.000 2.334 38 Y HA 0.545 5.095 4.550 0.000 0.000 0.325 38 Y C -2.300 173.584 175.900 -0.027 0.000 1.308 38 Y CA -4.737 53.348 58.100 -0.024 0.000 1.389 38 Y CB -1.473 36.978 38.460 -0.014 0.000 1.328 38 Y HN -0.211 nan 8.280 nan 0.000 0.532 39 P HA 0.120 nan 4.420 nan 0.000 0.272 39 P C -2.555 174.837 177.300 0.153 0.000 1.240 39 P CA -1.046 62.133 63.100 0.132 0.000 0.791 39 P CB 0.836 32.575 31.700 0.065 0.000 0.978 40 P HA 0.166 nan 4.420 nan 0.000 0.293 40 P C 0.247 177.566 177.300 0.031 0.000 1.298 40 P CA 0.601 63.744 63.100 0.072 0.000 0.757 40 P CB -0.123 31.607 31.700 0.050 0.000 1.262 41 G N -0.527 108.282 108.800 0.015 0.000 2.755 41 G HA2 -0.247 3.713 3.960 0.000 0.000 0.686 41 G HA3 -0.247 3.713 3.960 0.000 0.000 0.686 41 G C 0.671 175.534 174.900 -0.062 0.000 1.427 41 G CA 0.248 45.349 45.100 0.002 0.000 0.873 41 G HN 0.692 nan 8.290 nan 0.000 0.580 42 Q N -0.523 119.212 119.800 -0.109 0.000 2.528 42 Q HA -0.182 4.158 4.340 0.000 0.000 0.217 42 Q C 1.305 177.026 176.000 -0.465 0.000 0.988 42 Q CA 2.114 57.745 55.803 -0.286 0.000 0.900 42 Q CB -0.126 28.400 28.738 -0.353 0.000 0.947 42 Q HN 0.782 nan 8.270 nan 0.000 0.502 43 H N -2.426 116.595 119.070 -0.081 0.000 2.784 43 H HA 0.173 4.729 4.556 0.000 0.000 0.273 43 H C 1.519 176.777 175.328 -0.117 0.000 1.112 43 H CA 0.417 56.413 56.048 -0.085 0.000 1.162 43 H CB 0.665 30.396 29.762 -0.051 0.000 1.586 43 H HN 0.378 nan 8.280 nan 0.000 0.548 44 G N 1.432 110.174 108.800 -0.097 0.000 2.574 44 G HA2 -0.335 3.625 3.960 0.000 0.000 0.220 44 G HA3 -0.335 3.625 3.960 0.000 0.000 0.220 44 G C 1.472 176.257 174.900 -0.192 0.000 1.173 44 G CA 0.842 45.839 45.100 -0.173 0.000 0.772 44 G HN 0.351 nan 8.290 nan 0.000 0.585 45 Q N 0.074 119.685 119.800 -0.315 0.000 2.369 45 Q HA 0.104 4.444 4.340 0.000 0.000 0.206 45 Q C 0.938 176.905 176.000 -0.054 0.000 0.963 45 Q CA 0.357 56.051 55.803 -0.181 0.000 0.894 45 Q CB 0.088 28.693 28.738 -0.221 0.000 0.965 45 Q HN 0.397 nan 8.270 nan 0.000 0.475 46 K N 1.119 121.502 120.400 -0.029 0.000 2.319 46 K HA 0.089 4.409 4.320 0.000 0.000 0.265 46 K C 0.075 176.682 176.600 0.012 0.000 1.000 46 K CA -0.395 55.896 56.287 0.007 0.000 0.943 46 K CB 0.508 33.034 32.500 0.044 0.000 0.950 46 K HN 0.066 nan 8.250 nan 0.000 0.485 47 R N 0.789 121.296 120.500 0.011 0.000 2.698 47 R HA 0.027 4.367 4.340 0.000 0.000 0.266 47 R C -0.722 175.582 176.300 0.008 0.000 1.026 47 R CA 0.050 56.157 56.100 0.011 0.000 1.102 47 R CB 0.445 30.750 30.300 0.008 0.000 0.978 47 R HN 0.683 nan 8.270 nan 0.000 0.436 48 A N 4.419 127.243 122.820 0.008 0.000 2.306 48 A HA 0.386 4.706 4.320 0.000 0.000 0.314 48 A C -0.389 177.195 177.584 -0.001 0.000 1.164 48 A CA -0.657 51.382 52.037 0.002 0.000 0.822 48 A CB 0.758 19.760 19.000 0.005 0.000 1.130 48 A HN 0.797 nan 8.150 nan 0.000 0.496 49 R N 1.311 121.808 120.500 -0.005 0.000 2.459 49 R HA 0.241 4.581 4.340 0.000 0.000 0.281 49 R C 0.477 176.777 176.300 -0.001 0.000 1.050 49 R CA -0.825 55.273 56.100 -0.003 0.000 1.055 49 R CB 0.865 31.161 30.300 -0.006 0.000 1.045 49 R HN 0.851 nan 8.270 nan 0.000 0.495 50 R N 3.620 124.121 120.500 0.001 0.000 2.494 50 R HA -0.013 4.327 4.340 0.000 0.000 0.291 50 R C -2.244 174.059 176.300 0.005 0.000 0.953 50 R CA -0.472 55.630 56.100 0.003 0.000 1.098 50 R CB -0.038 30.265 30.300 0.005 0.000 0.911 50 R HN 0.332 nan 8.270 nan 0.000 0.407 51 P HA 0.048 nan 4.420 nan 0.000 0.275 51 P C -0.756 176.558 177.300 0.022 0.000 1.227 51 P CA -0.248 62.856 63.100 0.007 0.000 0.781 51 P CB 0.952 32.648 31.700 -0.008 0.000 0.906 52 S N 0.725 116.450 115.700 0.043 0.000 2.564 52 S HA 0.072 4.542 4.470 0.000 0.000 0.278 52 S C 0.655 175.305 174.600 0.084 0.000 1.333 52 S CA -0.320 57.922 58.200 0.071 0.000 1.048 52 S CB 0.447 63.712 63.200 0.109 0.000 0.900 52 S HN 0.303 nan 8.310 nan 0.000 0.505 53 D N 0.830 121.278 120.400 0.081 0.000 2.220 53 D HA -0.174 4.466 4.640 0.000 0.000 0.198 53 D C 1.161 177.537 176.300 0.126 0.000 1.001 53 D CA 1.883 55.932 54.000 0.082 0.000 0.875 53 D CB -0.324 40.522 40.800 0.076 0.000 0.921 53 D HN 0.735 nan 8.370 nan 0.000 0.454 54 Y N 1.200 121.522 120.300 0.037 0.000 2.062 54 Y HA -0.169 4.381 4.550 0.000 0.000 0.272 54 Y C 2.346 178.288 175.900 0.070 0.000 1.117 54 Y CA 1.553 59.695 58.100 0.069 0.000 1.095 54 Y CB -1.054 37.441 38.460 0.058 0.000 0.985 54 Y HN -0.031 nan 8.280 nan 0.000 0.479 55 A N 0.107 122.906 122.820 -0.035 0.000 1.916 55 A HA -0.343 3.977 4.320 0.000 0.000 0.224 55 A C 2.419 179.895 177.584 -0.180 0.000 1.366 55 A CA 3.288 55.242 52.037 -0.139 0.000 0.692 55 A CB -1.699 17.286 19.000 -0.025 0.000 0.841 55 A HN 0.426 nan 8.150 nan 0.000 0.480 56 V N -0.344 119.513 119.914 -0.094 0.000 2.223 56 V HA -0.393 3.727 4.120 0.000 0.000 0.246 56 V C 2.589 178.594 176.094 -0.147 0.000 1.045 56 V CA 2.774 65.019 62.300 -0.092 0.000 1.004 56 V CB -0.891 30.909 31.823 -0.038 0.000 0.641 56 V HN 0.657 nan 8.190 nan 0.000 0.457 57 R N -0.519 119.918 120.500 -0.104 0.000 2.154 57 R HA -0.188 4.152 4.340 0.000 0.000 0.248 57 R C 2.229 178.312 176.300 -0.363 0.000 1.155 57 R CA 1.540 57.576 56.100 -0.107 0.000 0.979 57 R CB -0.535 29.820 30.300 0.092 0.000 0.869 57 R HN 0.432 nan 8.270 nan 0.000 0.452 58 L N 0.950 121.889 121.223 -0.474 0.000 1.976 58 L HA -0.184 4.156 4.340 0.000 0.000 0.209 58 L C 2.027 178.541 176.870 -0.593 0.000 1.071 58 L CA 1.892 56.273 54.840 -0.765 0.000 0.746 58 L CB -0.504 41.084 42.059 -0.784 0.000 0.890 58 L HN 0.136 nan 8.230 nan 0.000 0.432 59 R N 0.402 120.678 120.500 -0.374 0.000 2.088 59 R HA -0.227 4.113 4.340 0.000 0.000 0.232 59 R C 2.044 178.179 176.300 -0.275 0.000 1.136 59 R CA 1.584 57.518 56.100 -0.276 0.000 0.926 59 R CB -1.215 28.975 30.300 -0.184 0.000 0.837 59 R HN 0.375 nan 8.270 nan 0.000 0.429 60 E N 1.160 121.220 120.200 -0.234 0.000 2.108 60 E HA -0.231 4.119 4.350 0.000 0.000 0.203 60 E C 1.895 178.362 176.600 -0.222 0.000 1.022 60 E CA 1.829 58.119 56.400 -0.183 0.000 0.823 60 E CB -0.113 29.506 29.700 -0.136 0.000 0.744 60 E HN 0.210 nan 8.360 nan 0.000 0.456 61 K N -0.388 119.785 120.400 -0.377 0.000 2.001 61 K HA -0.182 4.138 4.320 0.000 0.000 0.208 61 K C 2.116 178.512 176.600 -0.340 0.000 1.048 61 K CA 1.434 57.486 56.287 -0.392 0.000 0.932 61 K CB -0.115 31.850 32.500 -0.893 0.000 0.715 61 K HN 0.154 nan 8.250 nan 0.000 0.437 62 Q N 1.241 120.801 119.800 -0.401 0.000 2.096 62 Q HA -0.230 4.110 4.340 0.000 0.000 0.208 62 Q C 2.056 177.891 176.000 -0.276 0.000 0.993 62 Q CA 1.582 57.191 55.803 -0.323 0.000 0.862 62 Q CB -0.361 28.210 28.738 -0.278 0.000 0.915 62 Q HN 0.365 nan 8.270 nan 0.000 0.416 63 K N 0.675 120.941 120.400 -0.223 0.000 1.972 63 K HA -0.198 4.122 4.320 0.000 0.000 0.227 63 K C 2.185 178.693 176.600 -0.152 0.000 1.046 63 K CA 1.482 57.668 56.287 -0.168 0.000 1.013 63 K CB -0.617 31.806 32.500 -0.128 0.000 0.741 63 K HN 0.184 nan 8.250 nan 0.000 0.446 64 L N 0.987 122.150 121.223 -0.100 0.000 2.017 64 L HA -0.368 3.972 4.340 0.000 0.000 0.234 64 L C 2.895 179.676 176.870 -0.149 0.000 1.097 64 L CA 2.291 57.113 54.840 -0.029 0.000 0.816 64 L CB -0.565 41.537 42.059 0.070 0.000 0.914 64 L HN 0.475 nan 8.230 nan 0.000 0.444 65 R N -0.497 119.671 120.500 -0.554 0.000 2.096 65 R HA -0.235 4.105 4.340 0.000 0.000 0.240 65 R C 2.356 178.429 176.300 -0.377 0.000 1.139 65 R CA 2.127 57.673 56.100 -0.923 0.000 0.952 65 R CB -0.209 29.228 30.300 -1.438 0.000 0.854 65 R HN 0.408 nan 8.270 nan 0.000 0.436 66 R N -0.068 120.255 120.500 -0.296 0.000 2.193 66 R HA -0.067 4.273 4.340 0.000 0.000 0.229 66 R C 2.219 178.431 176.300 -0.147 0.000 1.110 66 R CA 1.136 57.105 56.100 -0.219 0.000 0.988 66 R CB -0.159 29.998 30.300 -0.239 0.000 0.871 66 R HN 0.345 nan 8.270 nan 0.000 0.458 67 I N -0.768 119.748 120.570 -0.089 0.000 2.252 67 I HA -0.256 3.914 4.170 0.000 0.000 0.245 67 I C 0.979 177.021 176.117 -0.126 0.000 1.102 67 I CA 1.252 62.506 61.300 -0.077 0.000 1.385 67 I CB 0.011 38.015 38.000 0.007 0.000 1.064 67 I HN 0.148 nan 8.210 nan 0.000 0.414 68 Y N 0.827 121.052 120.300 -0.125 0.000 2.470 68 Y HA 0.258 4.808 4.550 0.000 0.000 0.284 68 Y C 1.810 177.668 175.900 -0.069 0.000 1.188 68 Y CA 0.073 58.124 58.100 -0.081 0.000 1.269 68 Y CB -0.390 38.049 38.460 -0.035 0.000 1.094 68 Y HN 0.256 nan 8.280 nan 0.000 0.518 69 G N 1.089 109.899 108.800 0.016 0.000 2.219 69 G HA2 -0.367 3.593 3.960 0.000 0.000 0.271 69 G HA3 -0.367 3.593 3.960 0.000 0.000 0.271 69 G C 0.519 175.447 174.900 0.047 0.000 0.991 69 G CA 0.665 45.772 45.100 0.012 0.000 0.685 69 G HN 0.492 nan 8.290 nan 0.000 0.531 70 I N 1.418 122.026 120.570 0.064 0.000 2.662 70 I HA 0.436 4.606 4.170 0.000 0.000 0.291 70 I C 1.285 177.436 176.117 0.057 0.000 1.046 70 I CA -0.007 61.348 61.300 0.091 0.000 1.361 70 I CB 0.944 39.040 38.000 0.160 0.000 1.429 70 I HN 0.361 nan 8.210 nan 0.000 0.558 71 S N 4.038 119.795 115.700 0.096 0.000 2.614 71 S HA 0.082 4.552 4.470 0.000 0.000 0.265 71 S C 0.816 175.502 174.600 0.143 0.000 1.303 71 S CA -0.373 57.884 58.200 0.095 0.000 1.000 71 S CB 1.567 64.825 63.200 0.097 0.000 0.935 71 S HN 0.753 nan 8.310 nan 0.000 0.551 72 E N 1.051 121.332 120.200 0.135 0.000 2.110 72 E HA -0.152 4.198 4.350 0.000 0.000 0.193 72 E C 2.036 178.768 176.600 0.221 0.000 0.988 72 E CA 1.332 57.861 56.400 0.214 0.000 0.804 72 E CB -0.255 29.552 29.700 0.177 0.000 0.745 72 E HN 0.703 nan 8.360 nan 0.000 0.458 73 R N 0.519 121.108 120.500 0.149 0.000 2.088 73 R HA -0.126 4.214 4.340 0.000 0.000 0.232 73 R C 2.367 178.743 176.300 0.126 0.000 1.136 73 R CA 2.394 58.561 56.100 0.111 0.000 0.926 73 R CB -0.650 29.699 30.300 0.082 0.000 0.837 73 R HN 0.313 nan 8.270 nan 0.000 0.429 74 Q N -1.199 118.690 119.800 0.147 0.000 2.096 74 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 74 Q C 2.008 178.148 176.000 0.234 0.000 0.982 74 Q CA 1.639 57.536 55.803 0.157 0.000 0.850 74 Q CB -0.307 28.523 28.738 0.153 0.000 0.901 74 Q HN 0.289 nan 8.270 nan 0.000 0.422 75 F N 1.505 121.534 119.950 0.132 0.000 2.095 75 F HA -0.259 4.268 4.527 0.000 0.000 0.298 75 F C 2.457 178.384 175.800 0.212 0.000 1.104 75 F CA 1.748 59.883 58.000 0.226 0.000 1.232 75 F CB -0.169 38.969 39.000 0.230 0.000 0.987 75 F HN -0.103 nan 8.300 nan 0.000 0.475 76 R N 1.054 121.624 120.500 0.117 0.000 2.082 76 R HA -0.179 4.161 4.340 0.000 0.000 0.234 76 R C 2.108 178.328 176.300 -0.134 0.000 1.136 76 R CA 2.120 58.118 56.100 -0.170 0.000 0.935 76 R CB -0.979 29.229 30.300 -0.152 0.000 0.842 76 R HN 0.300 nan 8.270 nan 0.000 0.430 77 N N 0.627 119.298 118.700 -0.048 0.000 2.036 77 N HA -0.228 4.512 4.740 0.000 0.000 0.195 77 N C 1.881 177.343 175.510 -0.080 0.000 1.037 77 N CA 1.701 54.717 53.050 -0.056 0.000 0.855 77 N CB -0.625 37.854 38.487 -0.013 0.000 1.033 77 N HN 0.225 nan 8.380 nan 0.000 0.423 78 L N -0.012 121.203 121.223 -0.012 0.000 1.997 78 L HA -0.245 4.095 4.340 0.000 0.000 0.216 78 L C 2.350 179.111 176.870 -0.182 0.000 1.074 78 L CA 1.574 56.429 54.840 0.024 0.000 0.763 78 L CB -0.420 41.785 42.059 0.243 0.000 0.890 78 L HN 0.078 nan 8.230 nan 0.000 0.434 79 F N 0.948 120.494 119.950 -0.674 0.000 2.046 79 F HA -0.288 4.239 4.527 0.000 0.000 0.297 79 F C 2.586 178.019 175.800 -0.612 0.000 1.123 79 F CA 1.916 59.172 58.000 -1.241 0.000 1.199 79 F CB -0.364 37.878 39.000 -1.263 0.000 0.972 79 F HN 0.061 nan 8.300 nan 0.000 0.474 80 E N 0.439 120.389 120.200 -0.416 0.000 2.187 80 E HA -0.308 4.042 4.350 0.000 0.000 0.199 80 E C 2.124 178.503 176.600 -0.368 0.000 1.004 80 E CA 1.652 57.825 56.400 -0.379 0.000 0.813 80 E CB -0.537 29.055 29.700 -0.179 0.000 0.736 80 E HN 0.717 nan 8.360 nan 0.000 0.468 81 E N 0.266 120.288 120.200 -0.297 0.000 2.046 81 E HA -0.116 4.234 4.350 0.000 0.000 0.190 81 E C 2.058 178.506 176.600 -0.254 0.000 0.982 81 E CA 0.948 57.220 56.400 -0.213 0.000 0.800 81 E CB -0.056 29.565 29.700 -0.131 0.000 0.756 81 E HN 0.173 nan 8.360 nan 0.000 0.449 82 A N 0.620 123.245 122.820 -0.324 0.000 1.917 82 A HA -0.212 4.108 4.320 0.000 0.000 0.219 82 A C 2.368 179.731 177.584 -0.368 0.000 1.182 82 A CA 2.009 53.870 52.037 -0.294 0.000 0.633 82 A CB -0.704 18.118 19.000 -0.297 0.000 0.819 82 A HN 0.312 nan 8.150 nan 0.000 0.448 83 S N -0.203 115.145 115.700 -0.586 0.000 2.370 83 S HA -0.180 4.290 4.470 0.000 0.000 0.226 83 S C 1.923 176.355 174.600 -0.280 0.000 1.033 83 S CA 1.737 59.633 58.200 -0.507 0.000 1.011 83 S CB -0.243 62.572 63.200 -0.640 0.000 0.852 83 S HN 0.666 nan 8.310 nan 0.000 0.457 84 K N 1.094 121.349 120.400 -0.242 0.000 2.103 84 K HA 0.025 4.346 4.320 0.000 0.000 0.204 84 K C 0.768 177.294 176.600 -0.122 0.000 1.052 84 K CA 0.688 56.882 56.287 -0.155 0.000 0.945 84 K CB -0.001 32.418 32.500 -0.134 0.000 0.722 84 K HN 0.322 nan 8.250 nan 0.000 0.443 85 K N 1.527 121.851 120.400 -0.127 0.000 2.156 85 K HA 0.048 4.368 4.320 0.000 0.000 0.242 85 K C 0.479 177.031 176.600 -0.080 0.000 1.033 85 K CA 0.160 56.393 56.287 -0.091 0.000 0.878 85 K CB 0.398 32.849 32.500 -0.082 0.000 1.057 85 K HN -0.032 nan 8.250 nan 0.000 0.505 86 K N -0.086 120.280 120.400 -0.057 0.000 2.525 86 K HA 0.215 4.535 4.320 0.000 0.000 0.262 86 K C 0.436 177.010 176.600 -0.043 0.000 1.049 86 K CA 0.118 56.378 56.287 -0.046 0.000 0.961 86 K CB -0.068 32.413 32.500 -0.032 0.000 1.258 86 K HN 0.804 nan 8.250 nan 0.000 0.501 87 G N -0.462 108.319 108.800 -0.031 0.000 2.939 87 G HA2 -0.254 3.706 3.960 0.000 0.000 0.278 87 G HA3 -0.254 3.706 3.960 0.000 0.000 0.278 87 G C -0.385 174.499 174.900 -0.027 0.000 1.487 87 G CA -0.633 44.453 45.100 -0.024 0.000 0.935 87 G HN 0.340 nan 8.290 nan 0.000 0.553 88 V N 2.387 122.293 119.914 -0.014 0.000 2.450 88 V HA 0.034 4.154 4.120 0.000 0.000 0.264 88 V C 2.192 178.280 176.094 -0.010 0.000 0.996 88 V CA 1.334 63.630 62.300 -0.006 0.000 1.138 88 V CB -0.522 31.306 31.823 0.008 0.000 1.051 88 V HN 1.040 nan 8.190 nan 0.000 0.470 89 T N 4.735 119.267 114.554 -0.036 0.000 2.567 89 T HA -0.316 4.034 4.350 0.000 0.000 0.261 89 T C 2.036 176.744 174.700 0.014 0.000 1.123 89 T CA 2.035 64.087 62.100 -0.079 0.000 1.166 89 T CB -0.751 68.039 68.868 -0.129 0.000 0.860 89 T HN 0.871 nan 8.240 nan 0.000 0.436 90 G N 1.393 110.239 108.800 0.077 0.000 2.802 90 G HA2 -0.335 3.625 3.960 0.000 0.000 0.222 90 G HA3 -0.335 3.625 3.960 0.000 0.000 0.222 90 G C 1.829 176.819 174.900 0.149 0.000 1.248 90 G CA 1.871 47.064 45.100 0.154 0.000 0.787 90 G HN 0.548 nan 8.290 nan 0.000 0.643 91 S N 0.018 115.764 115.700 0.076 0.000 2.398 91 S HA -0.207 4.263 4.470 0.000 0.000 0.220 91 S C 2.501 177.131 174.600 0.050 0.000 1.038 91 S CA 2.005 60.230 58.200 0.043 0.000 1.080 91 S CB -0.886 62.322 63.200 0.013 0.000 1.039 91 S HN 0.320 nan 8.310 nan 0.000 0.419 92 V N 2.201 122.137 119.914 0.036 0.000 2.265 92 V HA -0.357 3.763 4.120 0.000 0.000 0.259 92 V C 1.740 177.890 176.094 0.094 0.000 1.084 92 V CA 2.596 64.915 62.300 0.031 0.000 1.076 92 V CB -1.134 30.686 31.823 -0.005 0.000 0.680 92 V HN 0.522 nan 8.190 nan 0.000 0.452 93 F N 0.145 120.048 119.950 -0.079 0.000 2.015 93 F HA -0.310 4.217 4.527 0.000 0.000 0.297 93 F C 2.378 178.130 175.800 -0.080 0.000 1.141 93 F CA 2.219 60.172 58.000 -0.079 0.000 1.192 93 F CB -0.181 38.808 39.000 -0.018 0.000 0.957 93 F HN 0.064 nan 8.300 nan 0.000 0.491 94 L N 0.381 121.543 121.223 -0.102 0.000 2.103 94 L HA -0.287 4.053 4.340 0.000 0.000 0.215 94 L C 2.700 179.471 176.870 -0.164 0.000 1.080 94 L CA 1.327 56.018 54.840 -0.249 0.000 0.764 94 L CB -1.686 40.297 42.059 -0.128 0.000 0.890 94 L HN 0.447 nan 8.230 nan 0.000 0.435 95 G N 0.307 109.063 108.800 -0.073 0.000 2.511 95 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 95 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 95 G C 1.420 176.308 174.900 -0.021 0.000 1.218 95 G CA 0.590 45.661 45.100 -0.049 0.000 0.788 95 G HN 0.098 nan 8.290 nan 0.000 0.560 96 L N 0.581 121.805 121.223 0.002 0.000 2.012 96 L HA -0.016 4.324 4.340 0.000 0.000 0.210 96 L C 2.992 179.846 176.870 -0.028 0.000 1.073 96 L CA 1.038 55.881 54.840 0.005 0.000 0.748 96 L CB -1.597 40.492 42.059 0.052 0.000 0.891 96 L HN 0.196 nan 8.230 nan 0.000 0.431 97 L N -0.503 120.646 121.223 -0.124 0.000 2.081 97 L HA -0.253 4.087 4.340 0.000 0.000 0.212 97 L C 2.456 179.291 176.870 -0.059 0.000 1.080 97 L CA 1.229 55.916 54.840 -0.254 0.000 0.754 97 L CB -0.234 41.376 42.059 -0.749 0.000 0.893 97 L HN 0.284 nan 8.230 nan 0.000 0.433 98 E N -0.839 119.366 120.200 0.007 0.000 2.427 98 E HA -0.075 4.275 4.350 0.000 0.000 0.196 98 E C 1.778 178.508 176.600 0.217 0.000 1.028 98 E CA 0.386 56.900 56.400 0.190 0.000 0.864 98 E CB 0.205 29.935 29.700 0.050 0.000 0.813 98 E HN 0.217 nan 8.360 nan 0.000 0.514 99 S N -0.045 115.701 115.700 0.076 0.000 2.575 99 S HA 0.169 4.639 4.470 0.000 0.000 0.215 99 S C 0.329 174.885 174.600 -0.073 0.000 0.966 99 S CA -0.226 57.906 58.200 -0.113 0.000 0.911 99 S CB 0.034 63.115 63.200 -0.198 0.000 0.780 99 S HN 0.139 nan 8.310 nan 0.000 0.514 100 R N 1.351 121.887 120.500 0.060 0.000 2.449 100 R HA 0.100 4.440 4.340 0.000 0.000 0.296 100 R C 1.244 177.622 176.300 0.130 0.000 1.047 100 R CA -0.304 55.853 56.100 0.095 0.000 1.018 100 R CB 0.233 30.621 30.300 0.146 0.000 0.962 100 R HN 0.143 nan 8.270 nan 0.000 0.428 101 L N 4.365 125.680 121.223 0.154 0.000 1.997 101 L HA -0.301 4.039 4.340 0.000 0.000 0.216 101 L C 1.930 178.904 176.870 0.173 0.000 1.074 101 L CA 2.322 57.271 54.840 0.183 0.000 0.763 101 L CB -0.501 41.694 42.059 0.226 0.000 0.890 101 L HN 0.806 nan 8.230 nan 0.000 0.434 102 D N -1.341 119.155 120.400 0.159 0.000 2.203 102 D HA -0.290 4.350 4.640 0.000 0.000 0.199 102 D C 1.725 178.135 176.300 0.184 0.000 0.997 102 D CA 1.835 55.925 54.000 0.151 0.000 0.863 102 D CB -0.675 40.195 40.800 0.117 0.000 0.928 102 D HN 0.609 nan 8.370 nan 0.000 0.458 103 N N 0.523 119.346 118.700 0.205 0.000 2.124 103 N HA -0.136 4.604 4.740 0.000 0.000 0.188 103 N C 1.998 177.691 175.510 0.304 0.000 1.045 103 N CA 2.043 55.248 53.050 0.259 0.000 0.846 103 N CB -0.225 38.441 38.487 0.297 0.000 1.020 103 N HN -0.009 nan 8.380 nan 0.000 0.432 104 V N 0.462 120.543 119.914 0.279 0.000 2.252 104 V HA -0.307 3.813 4.120 0.000 0.000 0.255 104 V C 2.397 178.575 176.094 0.141 0.000 1.071 104 V CA 1.927 64.389 62.300 0.270 0.000 1.050 104 V CB -0.956 31.021 31.823 0.258 0.000 0.654 104 V HN 0.237 nan 8.190 nan 0.000 0.448 105 V N -0.784 119.227 119.914 0.162 0.000 2.231 105 V HA -0.352 3.768 4.120 0.000 0.000 0.248 105 V C 2.233 178.351 176.094 0.039 0.000 1.054 105 V CA 2.852 65.234 62.300 0.138 0.000 1.015 105 V CB -0.803 31.184 31.823 0.274 0.000 0.638 105 V HN 0.720 nan 8.190 nan 0.000 0.444 106 Y N 1.046 121.368 120.300 0.038 0.000 2.128 106 Y HA -0.263 4.287 4.550 0.000 0.000 0.284 106 Y C 2.706 178.579 175.900 -0.046 0.000 1.154 106 Y CA 1.873 59.980 58.100 0.012 0.000 1.149 106 Y CB -0.355 38.124 38.460 0.033 0.000 0.976 106 Y HN 0.030 nan 8.280 nan 0.000 0.505 107 R N 0.703 121.140 120.500 -0.105 0.000 2.119 107 R HA -0.163 4.177 4.340 0.000 0.000 0.246 107 R C 2.005 178.056 176.300 -0.414 0.000 1.146 107 R CA 1.704 57.668 56.100 -0.227 0.000 0.962 107 R CB -1.179 29.161 30.300 0.068 0.000 0.863 107 R HN 0.467 nan 8.270 nan 0.000 0.442 108 L N 0.319 121.278 121.223 -0.440 0.000 2.693 108 L HA 0.077 4.417 4.340 0.000 0.000 0.242 108 L C 1.196 177.668 176.870 -0.664 0.000 1.157 108 L CA 0.503 54.956 54.840 -0.644 0.000 0.929 108 L CB -0.448 41.026 42.059 -0.975 0.000 1.103 108 L HN 0.421 nan 8.230 nan 0.000 0.430 109 G N -0.416 108.098 108.800 -0.476 0.000 2.196 109 G HA2 -0.376 3.584 3.960 0.000 0.000 0.268 109 G HA3 -0.376 3.584 3.960 0.000 0.000 0.268 109 G C 0.679 175.548 174.900 -0.052 0.000 0.975 109 G CA 0.596 45.528 45.100 -0.280 0.000 0.648 109 G HN 0.302 nan 8.290 nan 0.000 0.538 110 F N 1.177 121.097 119.950 -0.052 0.000 2.216 110 F HA 0.385 4.912 4.527 0.000 0.000 0.300 110 F C 2.034 177.845 175.800 0.019 0.000 1.085 110 F CA 0.539 58.535 58.000 -0.007 0.000 1.326 110 F CB -0.756 38.257 39.000 0.022 0.000 1.027 110 F HN 0.499 nan 8.300 nan 0.000 0.497 111 A N -0.623 122.316 122.820 0.197 0.000 2.340 111 A HA 0.572 4.892 4.320 0.000 0.000 0.331 111 A C 0.950 178.628 177.584 0.158 0.000 1.140 111 A CA -0.431 51.723 52.037 0.194 0.000 0.801 111 A CB 1.191 20.350 19.000 0.265 0.000 1.234 111 A HN -0.041 nan 8.150 nan 0.000 0.469 112 V N 1.135 121.148 119.914 0.166 0.000 2.591 112 V HA 0.005 4.125 4.120 0.000 0.000 0.249 112 V C 1.222 177.490 176.094 0.292 0.000 1.053 112 V CA 2.059 64.452 62.300 0.155 0.000 1.068 112 V CB -0.690 31.205 31.823 0.120 0.000 0.689 112 V HN 1.049 nan 8.190 nan 0.000 0.462 113 S N -2.228 113.670 115.700 0.329 0.000 2.638 113 S HA 0.473 4.943 4.470 0.000 0.000 0.274 113 S C 0.530 175.174 174.600 0.074 0.000 1.157 113 S CA -0.837 57.523 58.200 0.266 0.000 0.826 113 S CB 1.978 65.251 63.200 0.121 0.000 1.139 113 S HN -0.039 nan 8.310 nan 0.000 0.474 114 R N 0.845 121.092 120.500 -0.421 0.000 2.094 114 R HA -0.035 4.305 4.340 0.000 0.000 0.239 114 R C 2.299 178.540 176.300 -0.097 0.000 1.137 114 R CA 1.791 57.638 56.100 -0.421 0.000 0.943 114 R CB -0.889 29.121 30.300 -0.483 0.000 0.850 114 R HN 0.712 nan 8.270 nan 0.000 0.433 115 R N 0.410 120.878 120.500 -0.055 0.000 2.082 115 R HA -0.164 4.176 4.340 0.000 0.000 0.234 115 R C 2.408 178.734 176.300 0.043 0.000 1.136 115 R CA 1.600 57.704 56.100 0.007 0.000 0.935 115 R CB -0.496 29.817 30.300 0.021 0.000 0.842 115 R HN 0.368 nan 8.270 nan 0.000 0.430 116 Q N 0.356 120.198 119.800 0.069 0.000 2.217 116 Q HA -0.215 4.125 4.340 0.000 0.000 0.209 116 Q C 1.925 177.998 176.000 0.121 0.000 0.988 116 Q CA 1.789 57.651 55.803 0.099 0.000 0.878 116 Q CB -0.074 28.736 28.738 0.120 0.000 0.909 116 Q HN 0.410 nan 8.270 nan 0.000 0.424 117 A N 1.042 123.946 122.820 0.141 0.000 1.902 117 A HA -0.232 4.088 4.320 0.000 0.000 0.217 117 A C 2.064 179.721 177.584 0.121 0.000 1.181 117 A CA 1.473 53.614 52.037 0.173 0.000 0.623 117 A CB -0.651 18.482 19.000 0.223 0.000 0.818 117 A HN 0.436 nan 8.150 nan 0.000 0.443 118 R N -0.615 119.931 120.500 0.076 0.000 2.113 118 R HA -0.271 4.069 4.340 0.000 0.000 0.231 118 R C 2.473 178.766 176.300 -0.011 0.000 1.129 118 R CA 2.259 58.381 56.100 0.037 0.000 0.915 118 R CB -0.549 29.763 30.300 0.020 0.000 0.837 118 R HN 0.667 nan 8.270 nan 0.000 0.430 119 Q N 0.173 119.950 119.800 -0.039 0.000 2.197 119 Q HA -0.227 4.113 4.340 0.000 0.000 0.211 119 Q C 2.155 178.086 176.000 -0.115 0.000 0.993 119 Q CA 2.102 57.810 55.803 -0.159 0.000 0.883 119 Q CB -0.145 28.567 28.738 -0.043 0.000 0.916 119 Q HN 0.477 nan 8.270 nan 0.000 0.418 120 L N -0.870 120.395 121.223 0.070 0.000 1.961 120 L HA -0.209 4.131 4.340 0.000 0.000 0.210 120 L C 2.411 179.312 176.870 0.053 0.000 1.072 120 L CA 1.226 56.169 54.840 0.172 0.000 0.749 120 L CB -0.850 41.338 42.059 0.216 0.000 0.889 120 L HN 0.157 nan 8.230 nan 0.000 0.432 121 V N -0.201 119.741 119.914 0.046 0.000 2.278 121 V HA -0.327 3.793 4.120 0.000 0.000 0.251 121 V C 2.801 178.866 176.094 -0.048 0.000 1.062 121 V CA 1.759 64.069 62.300 0.016 0.000 1.038 121 V CB -0.712 31.135 31.823 0.040 0.000 0.646 121 V HN 0.427 nan 8.190 nan 0.000 0.447 122 R N -0.534 119.904 120.500 -0.103 0.000 2.073 122 R HA -0.115 4.225 4.340 0.000 0.000 0.234 122 R C 1.837 178.051 176.300 -0.143 0.000 1.134 122 R CA 1.319 57.327 56.100 -0.153 0.000 0.952 122 R CB -0.673 29.473 30.300 -0.258 0.000 0.850 122 R HN 0.596 nan 8.270 nan 0.000 0.433 123 H N -0.274 118.693 119.070 -0.171 0.000 2.669 123 H HA 0.130 4.686 4.556 0.000 0.000 0.297 123 H C 0.959 175.959 175.328 -0.547 0.000 1.071 123 H CA 0.438 56.271 56.048 -0.358 0.000 1.182 123 H CB -0.619 28.877 29.762 -0.444 0.000 1.343 123 H HN 0.425 nan 8.280 nan 0.000 0.582 124 G N 1.101 109.795 108.800 -0.176 0.000 2.309 124 G HA2 -0.366 3.594 3.960 0.000 0.000 0.286 124 G HA3 -0.366 3.594 3.960 0.000 0.000 0.286 124 G C 0.851 175.700 174.900 -0.085 0.000 1.002 124 G CA 0.716 45.743 45.100 -0.123 0.000 0.786 124 G HN 0.533 nan 8.290 nan 0.000 0.511 125 H N -0.911 118.184 119.070 0.042 0.000 2.556 125 H HA 0.189 4.745 4.556 0.000 0.000 0.268 125 H C 1.402 176.712 175.328 -0.030 0.000 0.996 125 H CA 0.701 56.753 56.048 0.007 0.000 1.157 125 H CB 0.301 30.078 29.762 0.025 0.000 1.355 125 H HN 0.380 nan 8.280 nan 0.000 0.597 126 I N 0.021 120.634 120.570 0.072 0.000 2.797 126 I HA 0.313 4.483 4.170 0.000 0.000 0.307 126 I C 0.663 176.777 176.117 -0.005 0.000 1.033 126 I CA -0.584 60.736 61.300 0.035 0.000 1.071 126 I CB 2.088 40.139 38.000 0.085 0.000 1.255 126 I HN -0.163 nan 8.210 nan 0.000 0.445 127 T N 3.399 117.946 114.554 -0.011 0.000 2.956 127 T HA 0.597 4.947 4.350 0.000 0.000 0.312 127 T C -1.450 173.231 174.700 -0.032 0.000 1.151 127 T CA -0.331 61.746 62.100 -0.038 0.000 1.024 127 T CB 1.427 70.276 68.868 -0.032 0.000 1.140 127 T HN 0.231 nan 8.240 nan 0.000 0.473 128 V N 6.338 126.198 119.914 -0.089 0.000 2.328 128 V HA 0.414 4.534 4.120 0.000 0.000 0.278 128 V C 0.387 176.464 176.094 -0.027 0.000 1.021 128 V CA -0.775 61.480 62.300 -0.075 0.000 0.838 128 V CB 0.971 32.647 31.823 -0.246 0.000 0.999 128 V HN 1.070 nan 8.190 nan 0.000 0.447 129 N N 4.465 123.179 118.700 0.024 0.000 2.708 129 N HA -0.251 4.489 4.740 0.000 0.000 0.249 129 N C 1.133 176.652 175.510 0.016 0.000 1.097 129 N CA 1.588 54.658 53.050 0.034 0.000 0.710 129 N CB -1.038 37.478 38.487 0.048 0.000 1.032 129 N HN 1.378 nan 8.380 nan 0.000 0.551 130 G N -1.005 107.796 108.800 0.003 0.000 2.850 130 G HA2 -0.337 3.623 3.960 0.000 0.000 0.207 130 G HA3 -0.337 3.623 3.960 0.000 0.000 0.207 130 G C 0.144 175.033 174.900 -0.017 0.000 1.302 130 G CA 0.210 45.308 45.100 -0.004 0.000 0.832 130 G HN 0.447 nan 8.290 nan 0.000 0.543 131 R N 1.808 122.294 120.500 -0.024 0.000 2.538 131 R HA 0.459 4.799 4.340 0.000 0.000 0.282 131 R C 0.941 177.203 176.300 -0.063 0.000 1.009 131 R CA 0.158 56.236 56.100 -0.038 0.000 1.063 131 R CB 0.261 30.537 30.300 -0.039 0.000 0.945 131 R HN 0.582 nan 8.270 nan 0.000 0.414 132 R N 2.352 122.821 120.500 -0.051 0.000 2.389 132 R HA 0.233 4.573 4.340 0.000 0.000 0.295 132 R C -1.088 175.160 176.300 -0.087 0.000 1.075 132 R CA -0.179 55.886 56.100 -0.058 0.000 1.005 132 R CB 0.629 30.907 30.300 -0.036 0.000 0.987 132 R HN 0.327 nan 8.270 nan 0.000 0.452 133 V N 5.765 125.607 119.914 -0.120 0.000 2.443 133 V HA 0.115 4.235 4.120 0.000 0.000 0.293 133 V C -0.002 176.035 176.094 -0.095 0.000 1.021 133 V CA -0.640 61.564 62.300 -0.160 0.000 0.848 133 V CB 1.578 33.174 31.823 -0.378 0.000 0.998 133 V HN 0.973 nan 8.190 nan 0.000 0.424 134 D N 4.538 124.906 120.400 -0.052 0.000 2.427 134 D HA 0.105 4.745 4.640 0.000 0.000 0.224 134 D C -0.003 176.296 176.300 -0.002 0.000 1.157 134 D CA -0.171 53.811 54.000 -0.031 0.000 0.828 134 D CB 0.619 41.402 40.800 -0.029 0.000 0.974 134 D HN 0.434 nan 8.370 nan 0.000 0.498 135 L N 1.101 122.339 121.223 0.025 0.000 2.283 135 L HA 0.286 4.626 4.340 0.000 0.000 0.281 135 L C -1.667 175.271 176.870 0.114 0.000 1.033 135 L CA -1.928 52.959 54.840 0.078 0.000 0.848 135 L CB 1.577 43.715 42.059 0.131 0.000 1.226 135 L HN -0.327 nan 8.230 nan 0.000 0.429 136 P HA -0.229 nan 4.420 nan 0.000 0.216 136 P C 1.639 179.015 177.300 0.127 0.000 1.157 136 P CA 1.504 64.661 63.100 0.096 0.000 0.880 136 P CB 0.208 31.949 31.700 0.068 0.000 0.791 137 S N -2.640 113.127 115.700 0.113 0.000 2.469 137 S HA -0.192 4.278 4.470 0.000 0.000 0.238 137 S C 0.774 175.433 174.600 0.098 0.000 0.998 137 S CA -0.020 58.239 58.200 0.098 0.000 0.957 137 S CB -1.723 61.522 63.200 0.075 0.000 0.764 137 S HN 0.143 nan 8.310 nan 0.000 0.514 138 Y N 3.609 123.922 120.300 0.021 0.000 2.881 138 Y HA 0.007 4.557 4.550 0.000 0.000 0.335 138 Y C 0.749 176.641 175.900 -0.014 0.000 1.263 138 Y CA -0.205 57.898 58.100 0.006 0.000 1.572 138 Y CB 0.336 38.801 38.460 0.009 0.000 1.237 138 Y HN 0.166 nan 8.280 nan 0.000 0.568 139 R N 6.389 126.510 120.500 -0.632 0.000 2.235 139 R HA 0.337 4.677 4.340 0.000 0.000 0.338 139 R C -1.348 174.688 176.300 -0.440 0.000 1.087 139 R CA -0.537 55.311 56.100 -0.419 0.000 0.948 139 R CB 0.128 30.232 30.300 -0.326 0.000 1.099 139 R HN 0.616 nan 8.270 nan 0.000 0.483 140 V N 5.963 125.763 119.914 -0.191 0.000 2.450 140 V HA 0.035 4.155 4.120 0.000 0.000 0.281 140 V C 1.045 176.888 176.094 -0.417 0.000 1.019 140 V CA 0.381 62.579 62.300 -0.170 0.000 1.062 140 V CB 0.424 32.065 31.823 -0.303 0.000 0.979 140 V HN 0.716 nan 8.190 nan 0.000 0.477 141 R N 6.077 126.495 120.500 -0.136 0.000 2.541 141 R HA 0.390 4.730 4.340 0.000 0.000 0.263 141 R C -2.492 173.934 176.300 0.210 0.000 1.112 141 R CA -1.801 54.288 56.100 -0.019 0.000 1.170 141 R CB 0.846 31.162 30.300 0.026 0.000 1.167 141 R HN 0.400 nan 8.270 nan 0.000 0.582 142 P HA 0.161 nan 4.420 nan 0.000 0.281 142 P C -0.361 177.092 177.300 0.255 0.000 1.252 142 P CA 0.540 63.901 63.100 0.433 0.000 0.778 142 P CB 1.365 33.233 31.700 0.281 0.000 0.895 143 G N 2.484 111.434 108.800 0.251 0.000 2.339 143 G HA2 -0.169 3.791 3.960 0.000 0.000 0.209 143 G HA3 -0.169 3.791 3.960 0.000 0.000 0.209 143 G C -0.147 174.855 174.900 0.170 0.000 1.015 143 G CA -0.484 44.715 45.100 0.164 0.000 0.635 143 G HN 0.492 nan 8.290 nan 0.000 0.499 144 D N 2.041 122.563 120.400 0.204 0.000 2.506 144 D HA 0.328 4.968 4.640 0.000 0.000 0.234 144 D C 0.451 176.860 176.300 0.181 0.000 1.143 144 D CA 0.737 54.843 54.000 0.177 0.000 0.871 144 D CB 0.564 41.475 40.800 0.185 0.000 1.190 144 D HN 0.563 nan 8.370 nan 0.000 0.459 145 E N 1.373 121.654 120.200 0.136 0.000 2.092 145 E HA 0.273 4.623 4.350 0.000 0.000 0.271 145 E C -0.431 176.250 176.600 0.136 0.000 0.919 145 E CA -0.766 55.713 56.400 0.131 0.000 0.760 145 E CB 1.011 30.769 29.700 0.096 0.000 1.106 145 E HN 0.219 nan 8.360 nan 0.000 0.408 146 I N 3.015 123.695 120.570 0.184 0.000 2.337 146 I HA 0.259 4.429 4.170 0.000 0.000 0.291 146 I C 0.161 176.448 176.117 0.284 0.000 1.046 146 I CA 0.055 61.486 61.300 0.217 0.000 1.324 146 I CB 1.137 39.297 38.000 0.266 0.000 1.409 146 I HN 0.408 nan 8.210 nan 0.000 0.494 147 A N 5.752 128.655 122.820 0.138 0.000 2.401 147 A HA 0.807 5.127 4.320 0.000 0.000 0.310 147 A C -0.534 176.946 177.584 -0.174 0.000 1.075 147 A CA -0.726 51.312 52.037 0.002 0.000 0.746 147 A CB 1.162 20.161 19.000 -0.001 0.000 1.277 147 A HN 0.346 nan 8.150 nan 0.000 0.425 148 V N 1.497 121.148 119.914 -0.439 0.000 2.740 148 V HA 0.332 4.453 4.120 0.000 0.000 0.303 148 V C 1.231 177.219 176.094 -0.176 0.000 1.054 148 V CA 0.238 62.294 62.300 -0.407 0.000 1.106 148 V CB 0.872 32.376 31.823 -0.532 0.000 0.957 148 V HN 1.206 nan 8.190 nan 0.000 0.486 149 A N 3.753 126.519 122.820 -0.090 0.000 2.537 149 A HA 0.168 4.488 4.320 0.000 0.000 0.260 149 A C 1.236 178.798 177.584 -0.037 0.000 1.082 149 A CA -0.272 51.748 52.037 -0.027 0.000 0.765 149 A CB -0.327 18.705 19.000 0.053 0.000 1.019 149 A HN 1.015 nan 8.150 nan 0.000 0.507 150 E N 2.727 122.906 120.200 -0.035 0.000 2.160 150 E HA -0.310 4.040 4.350 0.000 0.000 0.237 150 E C 1.579 178.162 176.600 -0.028 0.000 1.069 150 E CA 2.604 58.985 56.400 -0.033 0.000 0.950 150 E CB -0.418 29.270 29.700 -0.021 0.000 0.832 150 E HN 0.790 nan 8.360 nan 0.000 0.496 151 K N 0.375 120.769 120.400 -0.011 0.000 2.103 151 K HA -0.028 4.292 4.320 0.000 0.000 0.207 151 K C 2.264 178.855 176.600 -0.015 0.000 1.048 151 K CA 1.527 57.810 56.287 -0.006 0.000 0.930 151 K CB -0.502 32.004 32.500 0.011 0.000 0.716 151 K HN -0.002 nan 8.250 nan 0.000 0.444 152 S N 0.644 116.342 115.700 -0.004 0.000 2.423 152 S HA -0.046 4.424 4.470 0.000 0.000 0.231 152 S C 1.681 176.214 174.600 -0.112 0.000 1.014 152 S CA 0.685 58.850 58.200 -0.058 0.000 0.965 152 S CB -0.158 63.043 63.200 0.002 0.000 0.785 152 S HN 0.238 nan 8.310 nan 0.000 0.495 153 R N 1.770 122.217 120.500 -0.088 0.000 2.185 153 R HA -0.054 4.286 4.340 0.000 0.000 0.247 153 R C 1.284 177.534 176.300 -0.083 0.000 1.159 153 R CA 1.171 57.213 56.100 -0.097 0.000 0.988 153 R CB -0.354 29.896 30.300 -0.082 0.000 0.871 153 R HN 0.403 nan 8.270 nan 0.000 0.458 154 N N 0.584 119.241 118.700 -0.071 0.000 2.463 154 N HA -0.017 4.723 4.740 0.000 0.000 0.181 154 N C 0.208 175.676 175.510 -0.069 0.000 1.078 154 N CA 0.308 53.323 53.050 -0.059 0.000 0.902 154 N CB 0.159 38.619 38.487 -0.044 0.000 0.970 154 N HN 0.174 nan 8.380 nan 0.000 0.451 155 L N 2.023 123.185 121.223 -0.101 0.000 2.584 155 L HA -0.063 4.277 4.340 0.000 0.000 0.272 155 L C 1.949 178.766 176.870 -0.088 0.000 1.195 155 L CA 0.079 54.846 54.840 -0.121 0.000 0.920 155 L CB 0.473 42.399 42.059 -0.221 0.000 1.173 155 L HN 0.208 nan 8.230 nan 0.000 0.489 156 E N 3.269 123.430 120.200 -0.065 0.000 2.082 156 E HA -0.302 4.048 4.350 0.000 0.000 0.215 156 E C 1.974 178.550 176.600 -0.040 0.000 1.048 156 E CA 2.106 58.480 56.400 -0.043 0.000 0.869 156 E CB -0.027 29.654 29.700 -0.032 0.000 0.773 156 E HN 0.737 nan 8.360 nan 0.000 0.466 157 L N 0.634 121.833 121.223 -0.041 0.000 1.990 157 L HA -0.234 4.106 4.340 0.000 0.000 0.213 157 L C 2.593 179.448 176.870 -0.025 0.000 1.072 157 L CA 1.598 56.424 54.840 -0.023 0.000 0.755 157 L CB -0.268 41.783 42.059 -0.014 0.000 0.889 157 L HN 0.334 nan 8.230 nan 0.000 0.432 158 I N -0.754 119.783 120.570 -0.056 0.000 2.423 158 I HA -0.313 3.857 4.170 0.000 0.000 0.254 158 I C 2.682 178.777 176.117 -0.037 0.000 1.151 158 I CA 1.031 62.300 61.300 -0.051 0.000 1.421 158 I CB -0.290 37.644 38.000 -0.111 0.000 1.079 158 I HN 0.332 nan 8.210 nan 0.000 0.431 159 R N 0.407 120.883 120.500 -0.041 0.000 2.056 159 R HA -0.126 4.215 4.340 0.000 0.000 0.227 159 R C 2.269 178.559 176.300 -0.017 0.000 1.149 159 R CA 1.226 57.308 56.100 -0.031 0.000 0.937 159 R CB -0.441 29.839 30.300 -0.034 0.000 0.835 159 R HN 0.401 nan 8.270 nan 0.000 0.430 160 Q N 0.369 120.160 119.800 -0.016 0.000 2.173 160 Q HA -0.231 4.110 4.340 0.000 0.000 0.208 160 Q C 1.693 177.690 176.000 -0.005 0.000 0.989 160 Q CA 1.667 57.464 55.803 -0.010 0.000 0.872 160 Q CB -0.250 28.484 28.738 -0.007 0.000 0.909 160 Q HN 0.267 nan 8.270 nan 0.000 0.420 161 N N 0.593 119.295 118.700 0.004 0.000 2.093 161 N HA -0.064 4.676 4.740 0.000 0.000 0.191 161 N C 1.464 176.988 175.510 0.023 0.000 1.062 161 N CA 0.717 53.779 53.050 0.019 0.000 0.854 161 N CB -0.361 38.153 38.487 0.044 0.000 1.043 161 N HN 0.086 nan 8.380 nan 0.000 0.438 162 L N 0.823 122.073 121.223 0.045 0.000 2.450 162 L HA -0.192 4.148 4.340 0.000 0.000 0.225 162 L C 1.936 178.819 176.870 0.021 0.000 1.145 162 L CA 0.971 55.850 54.840 0.064 0.000 0.801 162 L CB -0.158 41.941 42.059 0.068 0.000 0.924 162 L HN 0.305 nan 8.230 nan 0.000 0.447 163 E N 0.327 120.528 120.200 0.002 0.000 2.005 163 E HA -0.193 4.157 4.350 0.000 0.000 0.191 163 E C 2.045 178.633 176.600 -0.020 0.000 0.987 163 E CA 1.631 58.024 56.400 -0.011 0.000 0.814 163 E CB -0.402 29.289 29.700 -0.015 0.000 0.772 163 E HN 0.325 nan 8.360 nan 0.000 0.453 164 A N 0.581 123.385 122.820 -0.026 0.000 2.194 164 A HA -0.150 4.170 4.320 0.000 0.000 0.220 164 A C 2.007 179.558 177.584 -0.054 0.000 1.162 164 A CA 1.564 53.575 52.037 -0.043 0.000 0.674 164 A CB -0.666 18.303 19.000 -0.052 0.000 0.789 164 A HN 0.350 nan 8.150 nan 0.000 0.470 165 M N 0.002 119.577 119.600 -0.041 0.000 2.460 165 M HA 0.004 4.484 4.480 0.000 0.000 0.263 165 M C 0.426 176.694 176.300 -0.054 0.000 1.071 165 M CA 0.782 56.050 55.300 -0.053 0.000 1.096 165 M CB -0.933 31.654 32.600 -0.022 0.000 1.408 165 M HN 0.280 nan 8.290 nan 0.000 0.463 166 K N 0.324 120.700 120.400 -0.040 0.000 2.436 166 K HA 0.248 4.568 4.320 0.000 0.000 0.282 166 K C 1.176 177.746 176.600 -0.050 0.000 1.044 166 K CA 0.554 56.818 56.287 -0.039 0.000 1.028 166 K CB 0.125 32.607 32.500 -0.030 0.000 0.919 166 K HN 0.408 nan 8.250 nan 0.000 0.474 167 G N 3.285 112.054 108.800 -0.053 0.000 3.922 167 G HA2 -0.298 3.662 3.960 0.000 0.000 0.208 167 G HA3 -0.298 3.662 3.960 0.000 0.000 0.208 167 G C -0.157 174.699 174.900 -0.073 0.000 1.491 167 G CA -0.575 44.491 45.100 -0.058 0.000 1.017 167 G HN 0.601 nan 8.290 nan 0.000 0.603 168 R N 2.010 122.457 120.500 -0.088 0.000 2.504 168 R HA 0.175 4.515 4.340 0.000 0.000 0.302 168 R C 0.775 177.005 176.300 -0.116 0.000 0.893 168 R CA 0.867 56.900 56.100 -0.111 0.000 1.138 168 R CB 0.308 30.527 30.300 -0.136 0.000 0.880 168 R HN 0.556 nan 8.270 nan 0.000 0.415 169 K N 1.716 122.046 120.400 -0.116 0.000 2.102 169 K HA 0.324 4.644 4.320 0.000 0.000 0.244 169 K C -0.446 176.053 176.600 -0.169 0.000 1.021 169 K CA -0.554 55.659 56.287 -0.123 0.000 0.913 169 K CB 1.121 33.560 32.500 -0.102 0.000 1.062 169 K HN 0.237 nan 8.250 nan 0.000 0.485 170 V N 0.719 120.515 119.914 -0.196 0.000 3.019 170 V HA 0.456 4.576 4.120 0.000 0.000 0.317 170 V C 0.081 175.967 176.094 -0.347 0.000 1.094 170 V CA -0.474 61.654 62.300 -0.286 0.000 1.000 170 V CB 1.774 33.411 31.823 -0.310 0.000 1.060 170 V HN 1.001 nan 8.190 nan 0.000 0.443 171 G N 2.835 111.299 108.800 -0.561 0.000 2.474 171 G HA2 0.185 4.145 3.960 0.000 0.000 0.233 171 G HA3 0.185 4.145 3.960 0.000 0.000 0.233 171 G C -1.345 173.228 174.900 -0.544 0.000 1.278 171 G CA -0.280 44.375 45.100 -0.742 0.000 0.861 171 G HN 0.662 nan 8.290 nan 0.000 0.567 172 P HA -0.077 nan 4.420 nan 0.000 0.231 172 P C 0.839 178.145 177.300 0.010 0.000 1.158 172 P CA 1.078 64.148 63.100 -0.050 0.000 0.763 172 P CB 0.000 31.740 31.700 0.066 0.000 0.805 173 W N -0.750 120.476 121.300 -0.124 0.000 3.220 173 W HA 0.446 5.106 4.660 0.000 0.000 0.328 173 W C 0.039 176.394 176.519 -0.273 0.000 1.205 173 W CA -0.420 56.799 57.345 -0.210 0.000 1.773 173 W CB -0.676 28.635 29.460 -0.248 0.000 1.086 173 W HN -0.303 nan 8.180 nan 0.000 0.622 174 L N 1.892 122.780 121.223 -0.557 0.000 2.260 174 L HA 0.728 5.068 4.340 0.000 0.000 0.265 174 L C 0.116 176.825 176.870 -0.268 0.000 1.015 174 L CA -1.334 53.233 54.840 -0.455 0.000 0.826 174 L CB 1.868 43.543 42.059 -0.639 0.000 1.373 174 L HN -0.060 nan 8.230 nan 0.000 0.450 175 S N 0.878 116.464 115.700 -0.191 0.000 2.382 175 S HA 0.373 4.843 4.470 0.000 0.000 0.228 175 S C -1.139 173.406 174.600 -0.093 0.000 0.996 175 S CA -0.669 57.456 58.200 -0.124 0.000 1.094 175 S CB 0.749 63.905 63.200 -0.073 0.000 1.209 175 S HN 0.409 nan 8.310 nan 0.000 0.420 176 L N 1.872 123.027 121.223 -0.114 0.000 2.456 176 L HA 0.740 5.080 4.340 0.000 0.000 0.257 176 L C -0.178 176.677 176.870 -0.025 0.000 1.162 176 L CA 0.480 55.274 54.840 -0.076 0.000 0.808 176 L CB 0.921 42.904 42.059 -0.126 0.000 1.136 176 L HN 0.859 nan 8.230 nan 0.000 0.466 177 D N 2.028 122.442 120.400 0.024 0.000 2.517 177 D HA 0.091 4.731 4.640 0.000 0.000 0.263 177 D C 0.811 177.142 176.300 0.051 0.000 1.233 177 D CA -0.168 53.849 54.000 0.029 0.000 0.849 177 D CB 0.810 41.632 40.800 0.036 0.000 1.261 177 D HN 0.384 nan 8.370 nan 0.000 0.516 178 V N 2.271 122.206 119.914 0.035 0.000 2.313 178 V HA -0.340 3.780 4.120 0.000 0.000 0.253 178 V C 2.542 178.656 176.094 0.032 0.000 1.070 178 V CA 2.329 64.656 62.300 0.046 0.000 1.057 178 V CB -0.495 31.337 31.823 0.014 0.000 0.653 178 V HN 0.597 nan 8.190 nan 0.000 0.450 179 E N 1.756 121.965 120.200 0.015 0.000 1.995 179 E HA -0.233 4.117 4.350 0.000 0.000 0.207 179 E C 2.294 178.897 176.600 0.005 0.000 1.016 179 E CA 1.903 58.306 56.400 0.005 0.000 0.865 179 E CB -1.370 28.330 29.700 0.001 0.000 0.797 179 E HN 0.505 nan 8.360 nan 0.000 0.491 180 G N 0.633 109.439 108.800 0.009 0.000 2.653 180 G HA2 -0.039 3.921 3.960 0.000 0.000 0.212 180 G HA3 -0.039 3.921 3.960 0.000 0.000 0.212 180 G C 0.642 175.542 174.900 0.001 0.000 1.138 180 G CA 0.574 45.677 45.100 0.004 0.000 0.782 180 G HN 0.319 nan 8.290 nan 0.000 0.535 181 M N -0.940 118.674 119.600 0.023 0.000 3.355 181 M HA -0.147 4.333 4.480 0.000 0.000 0.169 181 M C -0.534 175.800 176.300 0.056 0.000 1.360 181 M CA 0.916 56.228 55.300 0.021 0.000 0.874 181 M CB -1.264 31.266 32.600 -0.115 0.000 1.274 181 M HN 0.249 nan 8.290 nan 0.000 0.621 182 K N -0.364 120.160 120.400 0.207 0.000 2.568 182 K HA 0.834 5.154 4.320 0.000 0.000 0.273 182 K C -0.090 176.656 176.600 0.244 0.000 0.951 182 K CA -0.547 55.889 56.287 0.249 0.000 0.854 182 K CB 2.575 35.144 32.500 0.115 0.000 1.424 182 K HN 0.391 nan 8.250 nan 0.000 0.427 183 G N 0.806 109.743 108.800 0.228 0.000 2.733 183 G HA2 0.674 4.634 3.960 0.000 0.000 0.288 183 G HA3 0.674 4.634 3.960 0.000 0.000 0.288 183 G C -1.671 173.289 174.900 0.100 0.000 1.373 183 G CA -0.476 44.675 45.100 0.085 0.000 0.895 183 G HN 0.342 nan 8.290 nan 0.000 0.479 184 K N 0.082 120.521 120.400 0.065 0.000 2.615 184 K HA 0.318 4.638 4.320 0.000 0.000 0.249 184 K C -1.590 175.080 176.600 0.117 0.000 0.977 184 K CA -0.736 55.615 56.287 0.107 0.000 0.833 184 K CB 1.604 34.145 32.500 0.068 0.000 1.208 184 K HN 0.292 nan 8.250 nan 0.000 0.443 185 F N 6.394 126.395 119.950 0.084 0.000 2.552 185 F HA 0.080 4.607 4.527 0.000 0.000 0.342 185 F C 0.612 176.484 175.800 0.121 0.000 1.257 185 F CA 0.111 58.190 58.000 0.132 0.000 1.058 185 F CB 0.107 39.201 39.000 0.157 0.000 1.288 185 F HN 0.584 nan 8.300 nan 0.000 0.627 186 L N 2.852 123.989 121.223 -0.144 0.000 2.095 186 L HA 0.076 4.416 4.340 0.000 0.000 0.204 186 L C 0.801 177.624 176.870 -0.078 0.000 1.080 186 L CA 0.698 55.499 54.840 -0.065 0.000 0.759 186 L CB -0.287 41.735 42.059 -0.062 0.000 0.914 186 L HN 0.395 nan 8.230 nan 0.000 0.439 187 R N -0.792 119.582 120.500 -0.210 0.000 2.710 187 R HA 0.440 4.780 4.340 0.000 0.000 0.270 187 R C -1.672 174.491 176.300 -0.229 0.000 1.021 187 R CA -0.593 55.435 56.100 -0.119 0.000 0.889 187 R CB 0.873 31.159 30.300 -0.023 0.000 1.243 187 R HN -0.085 nan 8.270 nan 0.000 0.464 188 L N 5.473 126.671 121.223 -0.042 0.000 2.485 188 L HA 0.306 4.646 4.340 0.000 0.000 0.279 188 L C -1.567 175.196 176.870 -0.178 0.000 1.124 188 L CA -1.425 53.408 54.840 -0.012 0.000 0.888 188 L CB 0.645 42.749 42.059 0.074 0.000 1.217 188 L HN 0.523 nan 8.230 nan 0.000 0.464 189 P HA -0.121 nan 4.420 nan 0.000 0.263 189 P C -0.734 176.374 177.300 -0.320 0.000 1.175 189 P CA 0.152 62.875 63.100 -0.628 0.000 0.761 189 P CB 0.936 31.644 31.700 -1.653 0.000 0.794 190 D N 2.056 122.347 120.400 -0.182 0.000 2.294 190 D HA 0.065 4.705 4.640 0.000 0.000 0.250 190 D C 1.340 177.581 176.300 -0.098 0.000 1.058 190 D CA -0.583 53.358 54.000 -0.099 0.000 0.950 190 D CB 1.332 42.108 40.800 -0.041 0.000 1.158 190 D HN 0.097 nan 8.370 nan 0.000 0.453 191 R N 1.958 122.423 120.500 -0.058 0.000 2.119 191 R HA -0.234 4.106 4.340 0.000 0.000 0.246 191 R C 1.470 177.760 176.300 -0.017 0.000 1.146 191 R CA 2.161 58.240 56.100 -0.035 0.000 0.962 191 R CB -0.554 29.742 30.300 -0.006 0.000 0.863 191 R HN 0.459 nan 8.270 nan 0.000 0.442 192 E N 0.545 120.742 120.200 -0.005 0.000 2.118 192 E HA -0.147 4.203 4.350 0.000 0.000 0.195 192 E C 1.663 178.282 176.600 0.031 0.000 0.992 192 E CA 1.571 57.980 56.400 0.016 0.000 0.804 192 E CB -0.250 29.461 29.700 0.019 0.000 0.741 192 E HN 0.451 nan 8.360 nan 0.000 0.458 193 D N -0.246 120.165 120.400 0.018 0.000 2.218 193 D HA -0.107 4.533 4.640 0.000 0.000 0.204 193 D C 0.434 176.799 176.300 0.108 0.000 0.976 193 D CA 0.700 54.746 54.000 0.077 0.000 0.853 193 D CB 0.191 41.007 40.800 0.027 0.000 0.939 193 D HN 0.087 nan 8.370 nan 0.000 0.481 194 L N -0.307 120.923 121.223 0.010 0.000 2.400 194 L HA 0.478 4.818 4.340 0.000 0.000 0.264 194 L C 0.494 177.412 176.870 0.080 0.000 1.061 194 L CA -0.438 54.433 54.840 0.052 0.000 0.799 194 L CB 1.284 43.335 42.059 -0.013 0.000 1.240 194 L HN -0.226 nan 8.230 nan 0.000 0.461 195 A N 2.510 125.392 122.820 0.103 0.000 3.176 195 A HA 0.491 4.811 4.320 0.000 0.000 0.265 195 A C -0.432 177.204 177.584 0.087 0.000 0.936 195 A CA -0.365 51.724 52.037 0.087 0.000 1.033 195 A CB -0.072 18.983 19.000 0.092 0.000 1.158 195 A HN 0.518 nan 8.150 nan 0.000 0.485 196 L N 0.852 122.124 121.223 0.081 0.000 2.326 196 L HA 0.363 4.703 4.340 0.000 0.000 0.278 196 L C -1.061 175.840 176.870 0.052 0.000 1.092 196 L CA -1.813 53.075 54.840 0.079 0.000 0.810 196 L CB 1.260 43.380 42.059 0.101 0.000 1.153 196 L HN 0.256 nan 8.230 nan 0.000 0.439 197 P HA -0.034 nan 4.420 nan 0.000 0.244 197 P C 0.330 177.635 177.300 0.008 0.000 1.211 197 P CA 0.258 63.367 63.100 0.014 0.000 0.760 197 P CB 0.046 31.743 31.700 -0.005 0.000 0.961 198 V N 2.150 122.078 119.914 0.022 0.000 2.740 198 V HA 0.047 4.168 4.120 0.000 0.000 0.303 198 V C 1.097 177.205 176.094 0.023 0.000 1.054 198 V CA 0.164 62.476 62.300 0.020 0.000 1.106 198 V CB 0.381 32.230 31.823 0.042 0.000 0.957 198 V HN 0.141 nan 8.190 nan 0.000 0.486 199 N N 3.366 122.075 118.700 0.016 0.000 2.976 199 N HA 0.100 4.840 4.740 0.000 0.000 0.255 199 N C 1.314 176.849 175.510 0.042 0.000 1.312 199 N CA -0.443 52.621 53.050 0.023 0.000 0.897 199 N CB 0.686 39.178 38.487 0.008 0.000 1.184 199 N HN 0.771 nan 8.380 nan 0.000 0.497 200 E N 1.246 121.488 120.200 0.069 0.000 2.136 200 E HA -0.371 3.979 4.350 0.000 0.000 0.202 200 E C 1.096 177.762 176.600 0.110 0.000 1.019 200 E CA 1.329 57.800 56.400 0.118 0.000 0.819 200 E CB -0.346 29.442 29.700 0.147 0.000 0.739 200 E HN 0.728 nan 8.360 nan 0.000 0.458 201 Q N 0.783 120.630 119.800 0.080 0.000 2.118 201 Q HA -0.203 4.137 4.340 0.000 0.000 0.211 201 Q C 2.567 178.605 176.000 0.064 0.000 0.998 201 Q CA 2.094 57.940 55.803 0.071 0.000 0.872 201 Q CB -0.122 28.646 28.738 0.050 0.000 0.925 201 Q HN 0.440 nan 8.270 nan 0.000 0.414 202 L N -0.568 120.679 121.223 0.041 0.000 1.961 202 L HA -0.213 4.127 4.340 0.000 0.000 0.210 202 L C 2.493 179.372 176.870 0.014 0.000 1.072 202 L CA 1.230 56.082 54.840 0.021 0.000 0.749 202 L CB -0.843 41.209 42.059 -0.012 0.000 0.889 202 L HN 0.162 nan 8.230 nan 0.000 0.432 203 V N 0.608 120.518 119.914 -0.007 0.000 2.277 203 V HA -0.374 3.746 4.120 0.000 0.000 0.253 203 V C 2.385 178.423 176.094 -0.094 0.000 1.067 203 V CA 2.247 64.502 62.300 -0.076 0.000 1.047 203 V CB -0.499 31.351 31.823 0.046 0.000 0.649 203 V HN 0.346 nan 8.190 nan 0.000 0.447 204 I N -0.461 120.161 120.570 0.086 0.000 2.163 204 I HA -0.279 3.891 4.170 0.000 0.000 0.243 204 I C 2.557 178.746 176.117 0.119 0.000 1.085 204 I CA 1.871 63.294 61.300 0.206 0.000 1.347 204 I CB -0.512 37.634 38.000 0.244 0.000 1.044 204 I HN 0.429 nan 8.210 nan 0.000 0.408 205 E N 0.393 120.640 120.200 0.078 0.000 2.110 205 E HA -0.255 4.095 4.350 0.000 0.000 0.193 205 E C 2.091 178.715 176.600 0.040 0.000 0.988 205 E CA 1.295 57.733 56.400 0.064 0.000 0.804 205 E CB -0.232 29.503 29.700 0.059 0.000 0.745 205 E HN 0.437 nan 8.360 nan 0.000 0.458 206 F N 0.394 120.244 119.950 -0.167 0.000 2.161 206 F HA -0.239 4.288 4.527 0.000 0.000 0.300 206 F C 1.564 177.250 175.800 -0.190 0.000 1.089 206 F CA 1.529 59.389 58.000 -0.234 0.000 1.282 206 F CB -0.159 38.572 39.000 -0.449 0.000 1.010 206 F HN 0.022 nan 8.300 nan 0.000 0.485 207 Y N -1.230 118.965 120.300 -0.174 0.000 2.482 207 Y HA 0.023 4.573 4.550 0.000 0.000 0.270 207 Y C 2.323 178.148 175.900 -0.124 0.000 1.152 207 Y CA 0.144 58.076 58.100 -0.281 0.000 1.292 207 Y CB -0.064 38.106 38.460 -0.483 0.000 1.070 207 Y HN -0.074 nan 8.280 nan 0.000 0.528 208 S N 0.107 115.847 115.700 0.067 0.000 2.507 208 S HA -0.075 4.395 4.470 0.000 0.000 0.235 208 S C 1.151 175.758 174.600 0.012 0.000 0.988 208 S CA 0.442 58.684 58.200 0.069 0.000 0.944 208 S CB -0.173 63.067 63.200 0.066 0.000 0.762 208 S HN 0.328 nan 8.310 nan 0.000 0.526 209 R N 0.000 120.473 120.500 -0.045 0.000 2.786 209 R HA 0.000 4.340 4.340 0.000 0.000 0.208 209 R CA 0.000 56.059 56.100 -0.069 0.000 0.921 209 R CB 0.000 30.228 30.300 -0.120 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535