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 2vme_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSVPAGSVSC LANALLNLRS STDYNADHGV KNSILNFSNS KDASRFDGSE DATA SEQUENCE SWSSSVLDKN QFIVAGSDSV KHFVAISTQG RGDXDQWVTS YKLRYTLDNV DATA SEQUENCE NWVEYNNGEI INANKDRNSI VTINFNPPIK ARSIAIHPQT YNNHISLRWE DATA SEQUENCE LYALPVKSYS NPSVQVGEVS IGDRSLNSGT GSRTIVRHVK FPVEFLSVPI DATA SEQUENCE VSIGCKKVDA HTDNGQMRWE GKSENITTKG FDLTFITWGN NAVYDLTFDY DATA SEQUENCE VAVEFNN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.051 0.000 1.140 1 M CA 0.000 nan 55.300 nan 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 S N 0.106 115.762 115.700 -0.074 0.000 2.482 2 S HA 0.818 5.288 4.470 0.000 0.000 0.303 2 S C -0.915 173.590 174.600 -0.158 0.000 1.091 2 S CA -0.483 57.659 58.200 -0.096 0.000 1.057 2 S CB 1.282 64.438 63.200 -0.072 0.000 1.031 2 S HN 1.644 nan 8.310 nan 0.000 0.485 3 V N 7.069 126.844 119.914 -0.232 0.000 2.439 3 V HA 0.267 4.387 4.120 0.000 0.000 0.271 3 V C -1.960 173.985 176.094 -0.247 0.000 1.040 3 V CA -1.364 60.703 62.300 -0.388 0.000 1.002 3 V CB 0.410 31.835 31.823 -0.664 0.000 1.000 3 V HN 0.740 nan 8.190 nan 0.000 0.477 4 P HA 0.230 nan 4.420 nan 0.000 0.268 4 P C -0.128 177.117 177.300 -0.092 0.000 1.204 4 P CA -0.064 62.973 63.100 -0.104 0.000 0.768 4 P CB 0.496 32.161 31.700 -0.059 0.000 0.842 5 A N 3.027 125.808 122.820 -0.065 0.000 2.531 5 A HA 0.398 4.719 4.320 0.000 0.000 0.236 5 A C 1.538 179.101 177.584 -0.035 0.000 1.062 5 A CA 0.627 52.634 52.037 -0.050 0.000 0.760 5 A CB -1.185 17.792 19.000 -0.039 0.000 0.995 5 A HN 0.947 nan 8.150 nan 0.000 0.501 6 G N 1.737 110.521 108.800 -0.025 0.000 2.153 6 G HA2 -0.205 3.755 3.960 0.000 0.000 0.252 6 G HA3 -0.205 3.755 3.960 0.000 0.000 0.252 6 G C 0.496 175.397 174.900 0.002 0.000 0.994 6 G CA 0.518 45.609 45.100 -0.014 0.000 0.698 6 G HN 1.100 nan 8.290 nan 0.000 0.521 7 S N -1.285 114.425 115.700 0.016 0.000 2.632 7 S HA 0.558 5.028 4.470 0.000 0.000 0.267 7 S C 0.675 175.341 174.600 0.109 0.000 1.276 7 S CA -0.348 57.891 58.200 0.066 0.000 0.998 7 S CB 1.892 65.145 63.200 0.088 0.000 0.953 7 S HN 0.577 nan 8.310 nan 0.000 0.547 8 V N 2.491 122.476 119.914 0.118 0.000 2.432 8 V HA 0.216 4.337 4.120 0.000 0.000 0.275 8 V C 0.156 176.324 176.094 0.123 0.000 1.043 8 V CA -0.362 61.990 62.300 0.088 0.000 0.925 8 V CB 1.352 33.192 31.823 0.029 0.000 0.985 8 V HN 0.852 nan 8.190 nan 0.000 0.466 9 S N 3.698 119.446 115.700 0.080 0.000 2.405 9 S HA 0.078 4.548 4.470 0.000 0.000 0.291 9 S C 1.078 175.599 174.600 -0.131 0.000 1.137 9 S CA -0.614 57.536 58.200 -0.082 0.000 1.061 9 S CB 0.329 63.520 63.200 -0.015 0.000 1.001 9 S HN 0.910 nan 8.310 nan 0.000 0.507 10 C N 3.220 122.404 119.300 -0.192 0.000 2.462 10 C HA -0.041 4.419 4.460 0.000 0.000 0.278 10 C C 2.498 177.394 174.990 -0.157 0.000 1.253 10 C CA 0.282 59.219 59.018 -0.135 0.000 1.713 10 C CB -1.312 26.373 27.740 -0.091 0.000 2.049 10 C HN 0.836 nan 8.230 nan 0.000 0.477 11 L N 1.397 122.474 121.223 -0.244 0.000 2.093 11 L HA -0.082 4.259 4.340 0.000 0.000 0.208 11 L C 2.933 179.729 176.870 -0.123 0.000 1.085 11 L CA 1.513 56.230 54.840 -0.205 0.000 0.755 11 L CB -1.138 40.747 42.059 -0.290 0.000 0.904 11 L HN 0.309 nan 8.230 nan 0.000 0.435 12 A N 0.612 123.363 122.820 -0.114 0.000 1.917 12 A HA -0.211 4.109 4.320 0.000 0.000 0.219 12 A C 1.911 179.474 177.584 -0.035 0.000 1.182 12 A CA 1.871 53.877 52.037 -0.052 0.000 0.633 12 A CB -0.602 18.378 19.000 -0.032 0.000 0.819 12 A HN 0.526 nan 8.150 nan 0.000 0.448 13 N N -0.449 118.225 118.700 -0.043 0.000 2.383 13 N HA 0.257 4.997 4.740 0.000 0.000 0.192 13 N C 0.502 175.995 175.510 -0.029 0.000 1.141 13 N CA 0.703 53.736 53.050 -0.028 0.000 0.851 13 N CB 0.092 38.565 38.487 -0.024 0.000 0.976 13 N HN 0.598 nan 8.380 nan 0.000 0.465 14 A N 0.790 123.586 122.820 -0.040 0.000 2.610 14 A HA -0.178 4.142 4.320 0.000 0.000 0.299 14 A C 0.880 178.445 177.584 -0.031 0.000 1.487 14 A CA 0.470 52.486 52.037 -0.035 0.000 0.743 14 A CB -2.146 16.842 19.000 -0.020 0.000 1.070 14 A HN 0.386 nan 8.150 nan 0.000 0.439 15 L N -1.738 119.461 121.223 -0.041 0.000 2.590 15 L HA 0.342 4.682 4.340 0.000 0.000 0.227 15 L C 0.584 177.441 176.870 -0.022 0.000 1.099 15 L CA 0.348 55.170 54.840 -0.030 0.000 0.872 15 L CB 0.159 42.197 42.059 -0.035 0.000 1.088 15 L HN 0.576 nan 8.230 nan 0.000 0.479 16 L N -0.105 121.101 121.223 -0.029 0.000 2.381 16 L HA 0.405 4.746 4.340 0.000 0.000 0.268 16 L C -0.604 176.263 176.870 -0.004 0.000 0.997 16 L CA -0.660 54.175 54.840 -0.008 0.000 0.818 16 L CB 1.944 43.992 42.059 -0.018 0.000 1.310 16 L HN 0.025 nan 8.230 nan 0.000 0.416 17 N N 3.394 122.107 118.700 0.022 0.000 2.518 17 N HA 0.545 5.285 4.740 0.000 0.000 0.283 17 N C -1.015 174.524 175.510 0.049 0.000 1.119 17 N CA -0.362 52.705 53.050 0.029 0.000 0.983 17 N CB 1.996 40.506 38.487 0.038 0.000 1.139 17 N HN 0.355 nan 8.380 nan 0.000 0.465 18 L N 1.187 122.436 121.223 0.044 0.000 2.346 18 L HA 0.580 4.920 4.340 0.000 0.000 0.274 18 L C 0.207 177.098 176.870 0.034 0.000 1.007 18 L CA -0.761 54.116 54.840 0.061 0.000 0.818 18 L CB 2.079 44.175 42.059 0.063 0.000 1.284 18 L HN 0.385 nan 8.230 nan 0.000 0.424 19 R N 1.532 122.050 120.500 0.029 0.000 2.510 19 R HA 0.402 4.743 4.340 0.000 0.000 0.287 19 R C -0.964 175.298 176.300 -0.064 0.000 1.084 19 R CA -0.297 55.810 56.100 0.012 0.000 0.934 19 R CB 1.984 32.333 30.300 0.083 0.000 1.201 19 R HN 0.825 nan 8.270 nan 0.000 0.431 20 S N 1.874 117.451 115.700 -0.204 0.000 2.616 20 S HA 0.167 4.638 4.470 0.000 0.000 0.277 20 S C 1.222 175.578 174.600 -0.406 0.000 1.234 20 S CA -0.162 57.767 58.200 -0.452 0.000 1.028 20 S CB 1.830 64.727 63.200 -0.504 0.000 0.988 20 S HN 0.725 nan 8.310 nan 0.000 0.522 21 S N 1.833 116.981 115.700 -0.919 0.000 2.353 21 S HA 0.008 4.478 4.470 0.000 0.000 0.222 21 S C 1.044 175.472 174.600 -0.287 0.000 1.035 21 S CA 1.058 58.696 58.200 -0.936 0.000 1.025 21 S CB -1.327 61.034 63.200 -1.398 0.000 0.902 21 S HN 1.367 nan 8.310 nan 0.000 0.440 22 T N -1.509 113.006 114.554 -0.065 0.000 2.883 22 T HA 0.662 5.012 4.350 0.000 0.000 0.301 22 T C -2.218 172.619 174.700 0.228 0.000 1.158 22 T CA -1.016 61.109 62.100 0.043 0.000 1.007 22 T CB 2.129 70.981 68.868 -0.027 0.000 1.186 22 T HN 0.017 nan 8.240 nan 0.000 0.499 23 D N 0.328 120.812 120.400 0.140 0.000 2.498 23 D HA 0.330 4.970 4.640 0.000 0.000 0.247 23 D C 0.293 176.610 176.300 0.028 0.000 1.070 23 D CA -0.594 53.500 54.000 0.156 0.000 0.842 23 D CB 1.776 42.693 40.800 0.195 0.000 1.361 23 D HN 0.616 nan 8.370 nan 0.000 0.484 24 Y N 2.889 123.092 120.300 -0.161 0.000 2.114 24 Y HA -0.306 4.245 4.550 0.000 0.000 0.282 24 Y C 0.521 176.344 175.900 -0.129 0.000 1.165 24 Y CA 1.930 59.874 58.100 -0.259 0.000 1.148 24 Y CB 0.246 38.315 38.460 -0.651 0.000 0.972 24 Y HN 0.613 nan 8.280 nan 0.000 0.504 25 N N -3.894 114.883 118.700 0.129 0.000 3.339 25 N HA 0.301 5.041 4.740 0.000 0.000 0.275 25 N C 0.274 175.916 175.510 0.220 0.000 1.514 25 N CA -0.146 52.983 53.050 0.132 0.000 0.879 25 N CB 0.190 38.756 38.487 0.132 0.000 1.557 25 N HN 0.002 nan 8.380 nan 0.000 0.524 26 A N -0.580 122.330 122.820 0.150 0.000 1.986 26 A HA -0.188 4.132 4.320 0.000 0.000 0.220 26 A C 1.064 178.725 177.584 0.128 0.000 1.171 26 A CA 1.996 54.107 52.037 0.124 0.000 0.640 26 A CB -0.919 18.129 19.000 0.080 0.000 0.811 26 A HN 0.678 nan 8.150 nan 0.000 0.451 27 D N -1.412 119.090 120.400 0.171 0.000 2.363 27 D HA -0.002 4.638 4.640 0.000 0.000 0.226 27 D C 0.070 176.318 176.300 -0.087 0.000 1.020 27 D CA 0.695 54.722 54.000 0.045 0.000 0.892 27 D CB -0.123 40.729 40.800 0.087 0.000 0.900 27 D HN 0.690 nan 8.370 nan 0.000 0.531 28 H N -1.377 117.783 119.070 0.150 0.000 2.512 28 H HA 0.362 4.918 4.556 0.000 0.000 0.276 28 H C 1.046 176.456 175.328 0.136 0.000 1.126 28 H CA -0.315 55.798 56.048 0.108 0.000 1.060 28 H CB 0.571 30.375 29.762 0.071 0.000 1.646 28 H HN -0.090 nan 8.280 nan 0.000 0.571 29 G N 0.331 109.260 108.800 0.215 0.000 2.606 29 G HA2 0.185 4.145 3.960 0.000 0.000 0.252 29 G HA3 0.185 4.145 3.960 0.000 0.000 0.252 29 G C 1.468 176.521 174.900 0.254 0.000 1.206 29 G CA 0.025 45.275 45.100 0.249 0.000 0.861 29 G HN 0.320 nan 8.290 nan 0.000 0.561 30 V N -0.181 119.857 119.914 0.207 0.000 2.546 30 V HA -0.238 3.882 4.120 0.000 0.000 0.254 30 V C 2.546 178.655 176.094 0.024 0.000 1.076 30 V CA 2.412 64.753 62.300 0.068 0.000 1.087 30 V CB -0.859 30.916 31.823 -0.080 0.000 0.674 30 V HN 0.899 nan 8.190 nan 0.000 0.470 31 K N 1.142 121.532 120.400 -0.016 0.000 2.218 31 K HA -0.229 4.091 4.320 0.000 0.000 0.205 31 K C 1.227 177.665 176.600 -0.270 0.000 1.046 31 K CA 2.214 58.443 56.287 -0.097 0.000 0.933 31 K CB -0.688 31.766 32.500 -0.077 0.000 0.728 31 K HN 0.537 nan 8.250 nan 0.000 0.454 32 N N 0.952 119.467 118.700 -0.307 0.000 2.268 32 N HA -0.008 4.732 4.740 0.000 0.000 0.204 32 N C 0.698 175.985 175.510 -0.370 0.000 1.124 32 N CA 0.670 53.293 53.050 -0.713 0.000 0.838 32 N CB 0.918 39.094 38.487 -0.518 0.000 0.994 32 N HN 0.441 nan 8.380 nan 0.000 0.489 33 S N -0.674 114.990 115.700 -0.060 0.000 2.558 33 S HA 0.144 4.614 4.470 0.000 0.000 0.217 33 S C 0.792 175.536 174.600 0.240 0.000 0.975 33 S CA -0.481 57.832 58.200 0.188 0.000 0.912 33 S CB 0.070 63.476 63.200 0.343 0.000 0.776 33 S HN 0.308 nan 8.310 nan 0.000 0.526 34 I N 2.622 123.250 120.570 0.097 0.000 2.683 34 I HA 0.103 4.274 4.170 0.000 0.000 0.286 34 I C 0.166 176.394 176.117 0.185 0.000 1.175 34 I CA -0.710 60.653 61.300 0.104 0.000 1.429 34 I CB 0.459 38.487 38.000 0.047 0.000 1.371 34 I HN 0.208 nan 8.210 nan 0.000 0.569 35 L N 9.542 130.853 121.223 0.146 0.000 2.769 35 L HA -0.196 4.144 4.340 0.000 0.000 0.293 35 L C 0.919 177.885 176.870 0.158 0.000 1.224 35 L CA 1.016 55.951 54.840 0.157 0.000 0.906 35 L CB -0.494 41.635 42.059 0.116 0.000 1.193 35 L HN 0.919 nan 8.230 nan 0.000 0.488 36 N N 2.084 120.882 118.700 0.163 0.000 2.909 36 N HA -0.317 4.423 4.740 0.000 0.000 0.242 36 N C 0.009 175.605 175.510 0.144 0.000 0.975 36 N CA 1.209 54.336 53.050 0.129 0.000 0.921 36 N CB -1.624 36.916 38.487 0.088 0.000 1.112 36 N HN 0.533 nan 8.380 nan 0.000 0.581 37 F N 2.545 122.530 119.950 0.058 0.000 2.635 37 F HA 0.190 4.718 4.527 0.000 0.000 0.379 37 F C 0.837 176.658 175.800 0.035 0.000 1.094 37 F CA 0.432 58.459 58.000 0.044 0.000 1.300 37 F CB 0.431 39.465 39.000 0.056 0.000 1.035 37 F HN 0.157 nan 8.300 nan 0.000 0.581 38 S N 4.889 120.112 115.700 -0.795 0.000 2.535 38 S HA 0.633 5.103 4.470 0.000 0.000 0.272 38 S C -1.073 173.037 174.600 -0.816 0.000 1.149 38 S CA -0.657 57.108 58.200 -0.724 0.000 0.888 38 S CB 1.683 64.714 63.200 -0.281 0.000 1.110 38 S HN 0.906 nan 8.310 nan 0.000 0.463 39 N N 1.564 119.880 118.700 -0.640 0.000 3.223 39 N HA 0.515 5.256 4.740 0.000 0.000 0.350 39 N C -0.354 175.033 175.510 -0.206 0.000 1.425 39 N CA -0.649 52.157 53.050 -0.405 0.000 0.668 39 N CB -0.018 38.272 38.487 -0.329 0.000 1.435 39 N HN 0.626 nan 8.380 nan 0.000 0.569 40 S N -0.554 115.065 115.700 -0.135 0.000 2.549 40 S HA 0.111 4.582 4.470 0.000 0.000 0.283 40 S C 0.576 175.137 174.600 -0.064 0.000 1.320 40 S CA -0.403 57.748 58.200 -0.082 0.000 1.058 40 S CB 0.030 63.196 63.200 -0.056 0.000 0.882 40 S HN 0.409 nan 8.310 nan 0.000 0.498 41 K N 2.420 122.792 120.400 -0.046 0.000 2.426 41 K HA 0.072 4.392 4.320 0.000 0.000 0.193 41 K C 0.099 176.695 176.600 -0.007 0.000 1.028 41 K CA 0.102 56.373 56.287 -0.026 0.000 1.047 41 K CB -0.519 31.967 32.500 -0.024 0.000 0.821 41 K HN 0.680 nan 8.250 nan 0.000 0.513 42 D N 1.071 121.467 120.400 -0.007 0.000 2.389 42 D HA 0.008 4.648 4.640 0.000 0.000 0.263 42 D C 0.864 177.178 176.300 0.023 0.000 1.255 42 D CA 0.060 54.064 54.000 0.006 0.000 0.914 42 D CB 0.913 41.715 40.800 0.003 0.000 1.116 42 D HN 0.105 nan 8.370 nan 0.000 0.502 43 A N 3.214 126.050 122.820 0.026 0.000 2.119 43 A HA -0.100 4.220 4.320 0.000 0.000 0.217 43 A C 2.010 179.622 177.584 0.046 0.000 1.153 43 A CA 1.221 53.281 52.037 0.039 0.000 0.692 43 A CB -0.388 18.628 19.000 0.027 0.000 0.799 43 A HN 0.588 nan 8.150 nan 0.000 0.458 44 S N -1.240 114.482 115.700 0.038 0.000 2.603 44 S HA 0.149 4.619 4.470 0.000 0.000 0.220 44 S C 0.654 175.286 174.600 0.053 0.000 0.967 44 S CA 0.082 58.304 58.200 0.038 0.000 0.920 44 S CB -0.147 63.069 63.200 0.026 0.000 0.773 44 S HN 0.542 nan 8.310 nan 0.000 0.529 45 R N -0.390 120.154 120.500 0.073 0.000 2.535 45 R HA 0.401 4.741 4.340 0.000 0.000 0.274 45 R C -2.237 174.151 176.300 0.147 0.000 1.090 45 R CA -0.768 55.388 56.100 0.093 0.000 0.930 45 R CB 0.937 31.267 30.300 0.051 0.000 1.223 45 R HN 0.249 nan 8.270 nan 0.000 0.441 46 F N 5.747 125.698 119.950 0.003 0.000 2.371 46 F HA 0.272 4.799 4.527 0.000 0.000 0.363 46 F C 0.184 175.983 175.800 -0.001 0.000 1.122 46 F CA -0.997 57.002 58.000 -0.002 0.000 1.129 46 F CB 1.045 40.046 39.000 0.002 0.000 1.173 46 F HN 0.597 nan 8.300 nan 0.000 0.489 47 D N 3.434 123.533 120.400 -0.502 0.000 2.388 47 D HA 0.386 5.026 4.640 0.000 0.000 0.221 47 D C 0.680 176.594 176.300 -0.643 0.000 1.133 47 D CA 0.291 54.033 54.000 -0.429 0.000 0.831 47 D CB -0.032 40.652 40.800 -0.193 0.000 0.962 47 D HN 0.824 nan 8.370 nan 0.000 0.502 48 G N 0.354 108.234 108.800 -1.532 0.000 2.629 48 G HA2 0.043 4.003 3.960 0.000 0.000 0.686 48 G HA3 0.043 4.003 3.960 0.000 0.000 0.686 48 G C -0.207 174.315 174.900 -0.630 0.000 1.232 48 G CA -0.484 43.908 45.100 -1.180 0.000 0.803 48 G HN 0.653 nan 8.290 nan 0.000 0.638 49 S N -0.474 115.056 115.700 -0.285 0.000 2.579 49 S HA 0.459 4.929 4.470 0.000 0.000 0.275 49 S C 0.448 175.165 174.600 0.196 0.000 1.345 49 S CA 0.139 58.356 58.200 0.029 0.000 1.031 49 S CB 1.564 64.768 63.200 0.007 0.000 0.892 49 S HN 0.674 nan 8.310 nan 0.000 0.529 50 E N 1.632 121.982 120.200 0.250 0.000 2.325 50 E HA 0.301 4.651 4.350 0.000 0.000 0.295 50 E C -0.243 176.568 176.600 0.353 0.000 1.461 50 E CA -0.328 56.324 56.400 0.420 0.000 1.698 50 E CB -0.212 29.600 29.700 0.187 0.000 1.496 50 E HN 0.760 nan 8.360 nan 0.000 0.474 51 S N -0.512 115.350 115.700 0.271 0.000 2.633 51 S HA 0.227 4.698 4.470 0.000 0.000 0.271 51 S C -1.626 173.087 174.600 0.189 0.000 1.112 51 S CA -1.272 57.053 58.200 0.209 0.000 0.828 51 S CB 0.323 63.619 63.200 0.159 0.000 1.086 51 S HN 0.359 nan 8.310 nan 0.000 0.461 52 W N 1.981 123.303 121.300 0.035 0.000 2.316 52 W HA 0.767 5.428 4.660 0.000 0.000 0.321 52 W C -0.862 175.685 176.519 0.046 0.000 1.203 52 W CA -0.041 57.318 57.345 0.023 0.000 1.214 52 W CB 1.409 30.847 29.460 -0.035 0.000 1.169 52 W HN 0.749 nan 8.180 nan 0.000 0.561 53 S N 3.480 118.676 115.700 -0.839 0.000 2.614 53 S HA 0.314 4.784 4.470 0.000 0.000 0.288 53 S C -0.318 173.601 174.600 -1.134 0.000 1.137 53 S CA -0.822 56.834 58.200 -0.906 0.000 0.992 53 S CB 1.264 64.207 63.200 -0.429 0.000 1.026 53 S HN 0.603 nan 8.310 nan 0.000 0.486 54 S N 1.878 116.836 115.700 -1.237 0.000 2.596 54 S HA 0.303 4.773 4.470 0.000 0.000 0.260 54 S C 1.161 175.681 174.600 -0.135 0.000 1.336 54 S CA 0.072 57.891 58.200 -0.635 0.000 0.993 54 S CB 1.177 64.059 63.200 -0.530 0.000 0.923 54 S HN 0.569 nan 8.310 nan 0.000 0.567 55 S N 0.260 115.912 115.700 -0.080 0.000 2.444 55 S HA 0.206 4.676 4.470 0.000 0.000 0.223 55 S C 0.415 174.971 174.600 -0.073 0.000 1.054 55 S CA 0.008 58.187 58.200 -0.034 0.000 0.947 55 S CB -0.293 62.843 63.200 -0.107 0.000 0.850 55 S HN 0.603 nan 8.310 nan 0.000 0.527 56 V N 3.364 123.209 119.914 -0.116 0.000 2.530 56 V HA 0.335 4.455 4.120 0.000 0.000 0.282 56 V C -0.290 175.677 176.094 -0.211 0.000 1.048 56 V CA -0.121 62.102 62.300 -0.128 0.000 0.997 56 V CB 1.213 32.980 31.823 -0.093 0.000 0.987 56 V HN 0.379 nan 8.190 nan 0.000 0.477 57 L N 6.447 127.540 121.223 -0.217 0.000 2.287 57 L HA 0.503 4.843 4.340 0.000 0.000 0.280 57 L C -0.385 176.414 176.870 -0.117 0.000 1.055 57 L CA -0.191 54.465 54.840 -0.307 0.000 0.863 57 L CB 0.587 42.435 42.059 -0.351 0.000 1.245 57 L HN 0.915 nan 8.230 nan 0.000 0.432 58 D N 0.655 121.007 120.400 -0.081 0.000 3.103 58 D HA 0.164 4.804 4.640 0.000 0.000 0.337 58 D C 0.040 176.384 176.300 0.074 0.000 1.356 58 D CA -0.693 53.324 54.000 0.029 0.000 0.951 58 D CB 0.962 41.770 40.800 0.015 0.000 1.438 58 D HN -0.076 nan 8.370 nan 0.000 0.562 59 K N -1.142 119.314 120.400 0.094 0.000 2.404 59 K HA 0.268 4.588 4.320 0.000 0.000 0.194 59 K C 0.441 177.135 176.600 0.157 0.000 1.023 59 K CA 0.017 56.381 56.287 0.128 0.000 1.094 59 K CB 0.061 32.628 32.500 0.110 0.000 0.841 59 K HN 0.223 nan 8.250 nan 0.000 0.523 60 N N 0.929 119.706 118.700 0.127 0.000 2.235 60 N HA 0.013 4.754 4.740 0.000 0.000 0.209 60 N C -0.355 175.247 175.510 0.154 0.000 1.122 60 N CA 0.295 53.452 53.050 0.178 0.000 0.845 60 N CB 0.560 39.120 38.487 0.122 0.000 1.004 60 N HN 0.139 nan 8.380 nan 0.000 0.499 61 Q N 0.551 120.388 119.800 0.061 0.000 2.221 61 Q HA 0.514 4.854 4.340 0.000 0.000 0.242 61 Q C -0.179 175.733 176.000 -0.147 0.000 0.940 61 Q CA -0.402 55.340 55.803 -0.103 0.000 0.896 61 Q CB 1.389 30.138 28.738 0.017 0.000 1.226 61 Q HN 0.191 nan 8.270 nan 0.000 0.463 62 F N -2.123 117.665 119.950 -0.270 0.000 2.770 62 F HA 0.594 5.121 4.527 0.000 0.000 0.313 62 F C -1.404 173.954 175.800 -0.737 0.000 1.154 62 F CA -1.277 56.361 58.000 -0.604 0.000 0.923 62 F CB 0.700 39.118 39.000 -0.969 0.000 1.301 62 F HN 0.294 nan 8.300 nan 0.000 0.449 63 I N 2.527 122.765 120.570 -0.552 0.000 2.378 63 I HA 0.557 4.727 4.170 0.000 0.000 0.291 63 I C -0.753 175.356 176.117 -0.013 0.000 0.992 63 I CA -1.330 59.707 61.300 -0.438 0.000 1.154 63 I CB 1.798 39.363 38.000 -0.725 0.000 1.315 63 I HN 0.450 nan 8.210 nan 0.000 0.448 64 V N 5.306 125.309 119.914 0.149 0.000 2.465 64 V HA 0.661 4.781 4.120 0.000 0.000 0.279 64 V C 0.375 176.603 176.094 0.224 0.000 1.045 64 V CA -0.359 62.054 62.300 0.188 0.000 0.938 64 V CB 1.359 33.282 31.823 0.168 0.000 0.986 64 V HN 0.854 nan 8.190 nan 0.000 0.467 65 A N 3.635 126.614 122.820 0.265 0.000 2.343 65 A HA 0.971 5.292 4.320 0.000 0.000 0.308 65 A C 0.057 177.746 177.584 0.175 0.000 1.092 65 A CA 0.103 52.251 52.037 0.186 0.000 0.751 65 A CB 1.630 20.698 19.000 0.114 0.000 1.203 65 A HN 1.209 nan 8.150 nan 0.000 0.452 66 G N -0.122 108.758 108.800 0.133 0.000 2.606 66 G HA2 0.852 4.812 3.960 0.000 0.000 0.300 66 G HA3 0.852 4.812 3.960 0.000 0.000 0.300 66 G C -0.744 174.199 174.900 0.072 0.000 1.360 66 G CA 0.175 45.346 45.100 0.119 0.000 0.783 66 G HN 2.212 nan 8.290 nan 0.000 0.484 67 S N -1.468 114.262 115.700 0.049 0.000 2.622 67 S HA 0.291 4.761 4.470 0.000 0.000 0.275 67 S C 0.415 175.020 174.600 0.008 0.000 1.112 67 S CA 0.608 58.822 58.200 0.024 0.000 0.837 67 S CB 1.154 64.362 63.200 0.013 0.000 1.082 67 S HN 1.105 nan 8.310 nan 0.000 0.456 68 D N 1.410 121.812 120.400 0.003 0.000 2.228 68 D HA -0.108 4.532 4.640 0.000 0.000 0.203 68 D C 1.078 177.370 176.300 -0.014 0.000 0.988 68 D CA 1.608 55.606 54.000 -0.003 0.000 0.864 68 D CB -0.406 40.394 40.800 -0.000 0.000 0.928 68 D HN 0.769 nan 8.370 nan 0.000 0.469 69 S N -0.147 115.542 115.700 -0.019 0.000 2.687 69 S HA 0.435 4.905 4.470 0.000 0.000 0.283 69 S C -0.159 174.411 174.600 -0.051 0.000 1.170 69 S CA -0.968 57.215 58.200 -0.027 0.000 1.008 69 S CB 2.201 65.387 63.200 -0.024 0.000 1.026 69 S HN -0.003 nan 8.310 nan 0.000 0.541 70 V N 2.489 122.373 119.914 -0.050 0.000 2.385 70 V HA 0.377 4.497 4.120 0.000 0.000 0.269 70 V C 0.048 176.066 176.094 -0.127 0.000 1.043 70 V CA -0.486 61.758 62.300 -0.094 0.000 0.906 70 V CB 0.384 32.163 31.823 -0.072 0.000 0.995 70 V HN 0.806 nan 8.190 nan 0.000 0.467 71 K N 2.808 123.036 120.400 -0.286 0.000 2.098 71 K HA 0.506 4.826 4.320 0.000 0.000 0.261 71 K C -0.630 175.665 176.600 -0.508 0.000 0.987 71 K CA -0.468 55.539 56.287 -0.466 0.000 0.916 71 K CB 0.613 32.503 32.500 -1.016 0.000 1.039 71 K HN 0.649 nan 8.250 nan 0.000 0.455 72 H N 1.721 120.551 119.070 -0.401 0.000 2.683 72 H HA 0.263 4.820 4.556 0.000 0.000 0.270 72 H C -1.025 174.197 175.328 -0.177 0.000 1.201 72 H CA -0.476 55.438 56.048 -0.223 0.000 1.277 72 H CB -0.249 29.453 29.762 -0.101 0.000 1.400 72 H HN 0.305 nan 8.280 nan 0.000 0.504 73 F N 2.301 122.284 119.950 0.056 0.000 2.471 73 F HA 0.024 4.551 4.527 0.000 0.000 0.365 73 F C 1.427 177.408 175.800 0.302 0.000 1.095 73 F CA -0.370 57.721 58.000 0.152 0.000 1.174 73 F CB 0.715 39.766 39.000 0.086 0.000 1.105 73 F HN 0.418 nan 8.300 nan 0.000 0.535 74 V N 0.788 120.971 119.914 0.449 0.000 3.650 74 V HA 0.733 4.853 4.120 0.000 0.000 0.271 74 V C 0.579 176.760 176.094 0.146 0.000 1.281 74 V CA 0.520 63.008 62.300 0.313 0.000 1.120 74 V CB -0.790 31.135 31.823 0.170 0.000 0.856 74 V HN 0.789 nan 8.190 nan 0.000 0.443 75 A N -0.296 122.598 122.820 0.123 0.000 2.549 75 A HA 0.771 5.091 4.320 0.000 0.000 0.291 75 A C -1.635 175.955 177.584 0.010 0.000 1.034 75 A CA -0.119 51.766 52.037 -0.254 0.000 0.655 75 A CB 1.271 20.213 19.000 -0.096 0.000 1.299 75 A HN 0.564 nan 8.150 nan 0.000 0.427 76 I N 0.186 120.710 120.570 -0.077 0.000 2.827 76 I HA 0.693 4.863 4.170 0.000 0.000 0.298 76 I C -1.107 175.138 176.117 0.213 0.000 1.235 76 I CA -0.302 61.088 61.300 0.150 0.000 1.021 76 I CB 2.265 40.390 38.000 0.209 0.000 1.259 76 I HN 0.640 nan 8.210 nan 0.000 0.427 77 S N 3.429 119.291 115.700 0.270 0.000 2.526 77 S HA 0.758 5.228 4.470 0.000 0.000 0.293 77 S C -0.675 174.081 174.600 0.260 0.000 1.092 77 S CA -0.513 57.846 58.200 0.266 0.000 0.980 77 S CB 1.991 65.389 63.200 0.331 0.000 1.048 77 S HN 0.744 nan 8.310 nan 0.000 0.483 78 T N 0.383 115.080 114.554 0.238 0.000 2.901 78 T HA 0.794 5.144 4.350 0.000 0.000 0.293 78 T C -1.155 173.660 174.700 0.192 0.000 1.084 78 T CA -0.709 61.527 62.100 0.227 0.000 1.008 78 T CB 1.995 70.981 68.868 0.195 0.000 1.170 78 T HN 0.555 nan 8.240 nan 0.000 0.509 79 Q N -0.399 119.514 119.800 0.189 0.000 2.522 79 Q HA 0.563 4.903 4.340 0.000 0.000 0.285 79 Q C -0.329 175.788 176.000 0.196 0.000 0.982 79 Q CA -0.913 54.985 55.803 0.159 0.000 0.805 79 Q CB 1.958 30.790 28.738 0.157 0.000 1.457 79 Q HN 1.133 nan 8.270 nan 0.000 0.394 80 G N 0.898 109.816 108.800 0.197 0.000 2.563 80 G HA2 0.331 4.291 3.960 0.000 0.000 0.283 80 G HA3 0.331 4.291 3.960 0.000 0.000 0.283 80 G C -0.719 174.336 174.900 0.258 0.000 1.309 80 G CA -0.418 44.870 45.100 0.314 0.000 1.022 80 G HN 0.608 nan 8.290 nan 0.000 0.501 81 R N -0.858 119.806 120.500 0.272 0.000 2.590 81 R HA 0.244 4.584 4.340 0.000 0.000 0.274 81 R C 1.552 177.967 176.300 0.191 0.000 1.061 81 R CA 0.546 56.770 56.100 0.207 0.000 1.081 81 R CB 0.500 30.894 30.300 0.156 0.000 0.984 81 R HN 0.496 nan 8.270 nan 0.000 0.448 82 G N 2.948 111.845 108.800 0.160 0.000 2.453 82 G HA2 -0.125 3.835 3.960 0.000 0.000 0.215 82 G HA3 -0.125 3.835 3.960 0.000 0.000 0.215 82 G C -0.041 174.915 174.900 0.094 0.000 1.147 82 G CA 0.457 45.627 45.100 0.115 0.000 0.802 82 G HN 0.814 nan 8.290 nan 0.000 0.535 86 Q N 0.629 120.401 119.800 -0.048 0.000 2.305 86 Q HA 0.697 5.037 4.340 0.000 0.000 0.271 86 Q C -1.089 174.986 176.000 0.125 0.000 1.046 86 Q CA -0.992 54.713 55.803 -0.162 0.000 0.798 86 Q CB 2.491 31.191 28.738 -0.063 0.000 1.286 86 Q HN 0.397 nan 8.270 nan 0.000 0.435 87 W N -0.366 120.998 121.300 0.107 0.000 3.025 87 W HA 0.695 5.355 4.660 0.000 0.000 0.343 87 W C -1.794 174.817 176.519 0.153 0.000 1.246 87 W CA -1.071 56.343 57.345 0.114 0.000 1.178 87 W CB 0.193 29.716 29.460 0.105 0.000 1.463 87 W HN 0.215 nan 8.180 nan 0.000 0.578 88 V N 2.390 122.562 119.914 0.429 0.000 2.432 88 V HA 0.225 4.345 4.120 0.000 0.000 0.275 88 V C 0.978 177.333 176.094 0.436 0.000 1.043 88 V CA 0.423 62.944 62.300 0.369 0.000 0.925 88 V CB 0.990 32.995 31.823 0.303 0.000 0.985 88 V HN 0.824 nan 8.190 nan 0.000 0.466 89 T N 0.220 114.994 114.554 0.366 0.000 3.031 89 T HA 0.117 4.467 4.350 0.000 0.000 0.254 89 T C 0.676 175.507 174.700 0.218 0.000 1.060 89 T CA 0.569 62.856 62.100 0.311 0.000 1.135 89 T CB 0.177 69.192 68.868 0.245 0.000 0.896 89 T HN 0.780 nan 8.240 nan 0.000 0.472 90 S N 0.365 116.196 115.700 0.219 0.000 2.550 90 S HA 0.688 5.158 4.470 0.000 0.000 0.270 90 S C -1.500 173.246 174.600 0.243 0.000 1.145 90 S CA -1.181 57.101 58.200 0.137 0.000 0.852 90 S CB 1.743 64.981 63.200 0.063 0.000 1.119 90 S HN 0.682 nan 8.310 nan 0.000 0.465 91 Y N -0.845 119.546 120.300 0.151 0.000 2.638 91 Y HA 0.789 5.339 4.550 0.000 0.000 0.335 91 Y C -1.160 174.845 175.900 0.174 0.000 1.155 91 Y CA -1.259 56.938 58.100 0.162 0.000 1.046 91 Y CB 0.790 39.342 38.460 0.153 0.000 1.303 91 Y HN 0.753 nan 8.280 nan 0.000 0.460 92 K N 1.773 122.401 120.400 0.380 0.000 2.185 92 K HA 0.707 5.027 4.320 0.000 0.000 0.240 92 K C -1.361 175.522 176.600 0.471 0.000 0.983 92 K CA -0.931 55.548 56.287 0.319 0.000 0.873 92 K CB 2.152 34.761 32.500 0.182 0.000 1.118 92 K HN 0.641 nan 8.250 nan 0.000 0.441 93 L N 1.638 123.110 121.223 0.414 0.000 2.334 93 L HA 0.524 4.864 4.340 0.000 0.000 0.276 93 L C -0.174 176.874 176.870 0.295 0.000 1.014 93 L CA -0.836 54.226 54.840 0.370 0.000 0.815 93 L CB 1.719 43.955 42.059 0.295 0.000 1.268 93 L HN 0.450 nan 8.230 nan 0.000 0.428 94 R N 1.746 122.415 120.500 0.282 0.000 2.803 94 R HA 0.667 5.007 4.340 0.000 0.000 0.276 94 R C -1.664 174.943 176.300 0.512 0.000 0.978 94 R CA -0.812 55.457 56.100 0.282 0.000 0.939 94 R CB 2.505 32.879 30.300 0.122 0.000 1.179 94 R HN 0.534 nan 8.270 nan 0.000 0.472 95 Y N -2.434 118.096 120.300 0.384 0.000 2.625 95 Y HA 0.686 5.236 4.550 0.000 0.000 0.338 95 Y C -1.124 174.628 175.900 -0.246 0.000 1.123 95 Y CA -1.019 57.148 58.100 0.111 0.000 1.046 95 Y CB 2.103 40.567 38.460 0.007 0.000 1.299 95 Y HN 0.488 nan 8.280 nan 0.000 0.464 96 T N 2.417 116.747 114.554 -0.372 0.000 2.952 96 T HA 0.395 4.745 4.350 0.000 0.000 0.305 96 T C -0.652 173.903 174.700 -0.242 0.000 1.064 96 T CA -0.496 61.259 62.100 -0.576 0.000 1.008 96 T CB 1.472 69.493 68.868 -1.411 0.000 1.078 96 T HN 0.873 nan 8.240 nan 0.000 0.459 97 L N 3.788 124.929 121.223 -0.137 0.000 2.221 97 L HA 0.352 4.693 4.340 0.000 0.000 0.202 97 L C 1.779 178.578 176.870 -0.118 0.000 1.074 97 L CA 1.726 56.513 54.840 -0.089 0.000 0.795 97 L CB 0.022 42.059 42.059 -0.038 0.000 0.960 97 L HN 0.824 nan 8.230 nan 0.000 0.458 98 D N -2.427 117.891 120.400 -0.137 0.000 2.349 98 D HA -0.008 4.633 4.640 0.000 0.000 0.214 98 D C 0.421 176.648 176.300 -0.123 0.000 1.063 98 D CA 0.248 54.185 54.000 -0.106 0.000 0.847 98 D CB -0.614 40.142 40.800 -0.074 0.000 0.933 98 D HN 0.442 nan 8.370 nan 0.000 0.513 99 N N -1.349 117.221 118.700 -0.217 0.000 2.741 99 N HA -0.172 4.568 4.740 0.000 0.000 0.251 99 N C 0.230 175.680 175.510 -0.101 0.000 1.112 99 N CA 0.724 53.650 53.050 -0.208 0.000 0.750 99 N CB -1.138 37.295 38.487 -0.089 0.000 1.119 99 N HN 0.198 nan 8.380 nan 0.000 0.561 100 V N -1.362 118.485 119.914 -0.111 0.000 3.103 100 V HA 0.140 4.260 4.120 0.000 0.000 0.229 100 V C 0.370 176.473 176.094 0.016 0.000 1.304 100 V CA 0.463 62.757 62.300 -0.010 0.000 1.298 100 V CB 0.334 32.152 31.823 -0.009 0.000 1.093 100 V HN 0.262 nan 8.190 nan 0.000 0.489 101 N N 0.458 119.120 118.700 -0.063 0.000 2.469 101 N HA 0.251 4.992 4.740 0.000 0.000 0.253 101 N C -1.480 173.968 175.510 -0.104 0.000 0.970 101 N CA -0.212 52.824 53.050 -0.023 0.000 0.940 101 N CB 1.209 39.677 38.487 -0.032 0.000 1.128 101 N HN 0.288 nan 8.380 nan 0.000 0.503 102 W N 1.816 123.062 121.300 -0.090 0.000 2.315 102 W HA 0.345 5.005 4.660 0.000 0.000 0.316 102 W C 0.784 177.175 176.519 -0.214 0.000 1.211 102 W CA -0.629 56.631 57.345 -0.142 0.000 1.201 102 W CB 0.816 30.199 29.460 -0.129 0.000 1.184 102 W HN 0.120 nan 8.180 nan 0.000 0.544 103 V N 1.376 121.183 119.914 -0.178 0.000 2.667 103 V HA 0.493 4.614 4.120 0.000 0.000 0.308 103 V C -0.062 175.869 176.094 -0.273 0.000 1.048 103 V CA -1.213 60.913 62.300 -0.289 0.000 0.928 103 V CB 1.621 33.201 31.823 -0.404 0.000 1.004 103 V HN 0.427 nan 8.190 nan 0.000 0.444 104 E N 3.503 123.620 120.200 -0.139 0.000 2.351 104 E HA 0.074 4.424 4.350 0.000 0.000 0.266 104 E C -0.632 175.963 176.600 -0.009 0.000 1.031 104 E CA 0.120 56.486 56.400 -0.057 0.000 0.911 104 E CB 0.302 29.973 29.700 -0.048 0.000 0.986 104 E HN 0.831 nan 8.360 nan 0.000 0.446 105 Y N 3.781 124.090 120.300 0.014 0.000 2.677 105 Y HA -0.087 4.463 4.550 0.000 0.000 0.335 105 Y C 0.708 176.672 175.900 0.107 0.000 1.162 105 Y CA 0.176 58.364 58.100 0.146 0.000 1.483 105 Y CB -0.290 38.296 38.460 0.211 0.000 1.209 105 Y HN 0.755 nan 8.280 nan 0.000 0.528 106 N N 4.628 123.078 118.700 -0.418 0.000 2.758 106 N HA -0.318 4.422 4.740 0.000 0.000 0.248 106 N C -0.466 174.907 175.510 -0.228 0.000 1.076 106 N CA 1.093 53.841 53.050 -0.505 0.000 0.696 106 N CB -1.406 36.442 38.487 -1.066 0.000 0.979 106 N HN 0.960 nan 8.380 nan 0.000 0.550 107 N N -1.566 117.059 118.700 -0.124 0.000 2.741 107 N HA -0.208 4.532 4.740 0.000 0.000 0.250 107 N C 0.624 176.104 175.510 -0.051 0.000 1.115 107 N CA 1.008 54.015 53.050 -0.072 0.000 0.724 107 N CB -1.243 37.208 38.487 -0.060 0.000 1.090 107 N HN 0.870 nan 8.380 nan 0.000 0.558 108 G N -0.121 108.658 108.800 -0.035 0.000 2.132 108 G HA2 -0.346 3.615 3.960 0.000 0.000 0.228 108 G HA3 -0.346 3.615 3.960 0.000 0.000 0.228 108 G C -0.277 174.632 174.900 0.016 0.000 1.000 108 G CA 0.192 45.293 45.100 0.000 0.000 0.693 108 G HN 0.618 nan 8.290 nan 0.000 0.515 109 E N 0.162 120.362 120.200 0.001 0.000 2.585 109 E HA 0.164 4.514 4.350 0.000 0.000 0.252 109 E C 0.642 177.276 176.600 0.057 0.000 0.981 109 E CA -0.160 56.249 56.400 0.014 0.000 0.943 109 E CB 0.118 29.807 29.700 -0.018 0.000 0.923 109 E HN 0.437 nan 8.360 nan 0.000 0.486 110 I N 6.638 127.224 120.570 0.027 0.000 2.436 110 I HA 0.077 4.247 4.170 0.000 0.000 0.289 110 I C 0.266 176.359 176.117 -0.040 0.000 1.083 110 I CA -0.012 61.291 61.300 0.005 0.000 1.372 110 I CB 0.401 38.409 38.000 0.014 0.000 1.408 110 I HN 0.349 nan 8.210 nan 0.000 0.516 111 I N 6.012 126.487 120.570 -0.158 0.000 2.336 111 I HA 0.180 4.350 4.170 0.000 0.000 0.292 111 I C 0.299 176.272 176.117 -0.240 0.000 0.991 111 I CA -0.598 60.564 61.300 -0.231 0.000 1.227 111 I CB 1.069 38.797 38.000 -0.453 0.000 1.366 111 I HN 0.547 nan 8.210 nan 0.000 0.466 112 N N 4.761 123.406 118.700 -0.090 0.000 2.452 112 N HA 0.273 5.013 4.740 0.000 0.000 0.266 112 N C 0.067 175.582 175.510 0.008 0.000 1.209 112 N CA 0.174 53.212 53.050 -0.021 0.000 0.929 112 N CB 0.844 39.338 38.487 0.011 0.000 1.063 112 N HN 0.786 nan 8.380 nan 0.000 0.472 113 A N 3.925 126.797 122.820 0.085 0.000 3.637 113 A HA 0.385 4.705 4.320 0.000 0.000 0.192 113 A C -0.189 177.492 177.584 0.161 0.000 1.783 113 A CA -0.172 51.989 52.037 0.207 0.000 1.891 113 A CB -0.176 19.063 19.000 0.399 0.000 1.430 113 A HN 0.773 nan 8.150 nan 0.000 0.460 114 N N 0.158 118.973 118.700 0.191 0.000 2.492 114 N HA 0.431 5.171 4.740 0.000 0.000 0.289 114 N C -0.108 175.345 175.510 -0.095 0.000 1.133 114 N CA -0.311 52.753 53.050 0.024 0.000 0.961 114 N CB 1.040 39.528 38.487 0.001 0.000 1.186 114 N HN 0.560 nan 8.380 nan 0.000 0.493 115 K N -0.636 119.560 120.400 -0.341 0.000 2.506 115 K HA 0.193 4.514 4.320 0.000 0.000 0.204 115 K C -1.005 174.905 176.600 -1.150 0.000 1.045 115 K CA -0.252 55.751 56.287 -0.473 0.000 1.074 115 K CB 0.003 32.466 32.500 -0.060 0.000 0.842 115 K HN 0.647 nan 8.250 nan 0.000 0.514 116 D N -0.759 118.718 120.400 -1.538 0.000 2.895 116 D HA 0.209 4.849 4.640 0.000 0.000 0.320 116 D C 0.579 176.272 176.300 -1.010 0.000 1.249 116 D CA -0.926 52.123 54.000 -1.585 0.000 0.997 116 D CB 0.705 41.129 40.800 -0.627 0.000 1.430 116 D HN -0.173 nan 8.370 nan 0.000 0.558 117 R N -1.056 119.234 120.500 -0.350 0.000 2.093 117 R HA 0.196 4.536 4.340 0.000 0.000 0.224 117 R C 0.707 177.021 176.300 0.023 0.000 1.101 117 R CA 0.912 57.042 56.100 0.051 0.000 0.979 117 R CB -0.087 30.288 30.300 0.126 0.000 0.877 117 R HN 0.431 nan 8.270 nan 0.000 0.441 118 N N -0.842 117.832 118.700 -0.044 0.000 2.211 118 N HA 0.075 4.815 4.740 0.000 0.000 0.216 118 N C -0.392 175.110 175.510 -0.013 0.000 1.240 118 N CA 0.049 53.099 53.050 0.000 0.000 0.895 118 N CB 0.968 39.460 38.487 0.008 0.000 1.102 118 N HN -0.095 nan 8.380 nan 0.000 0.498 119 S N 1.489 117.151 115.700 -0.063 0.000 2.562 119 S HA 0.284 4.754 4.470 0.000 0.000 0.281 119 S C 0.526 175.123 174.600 -0.006 0.000 1.333 119 S CA -0.128 58.046 58.200 -0.043 0.000 1.052 119 S CB 0.932 64.085 63.200 -0.078 0.000 0.884 119 S HN 0.094 nan 8.310 nan 0.000 0.506 120 I N 2.653 123.235 120.570 0.021 0.000 2.331 120 I HA 0.270 4.440 4.170 0.000 0.000 0.292 120 I C -0.597 175.553 176.117 0.055 0.000 0.998 120 I CA -0.502 60.833 61.300 0.058 0.000 1.267 120 I CB 1.187 39.229 38.000 0.071 0.000 1.386 120 I HN 0.235 nan 8.210 nan 0.000 0.476 121 V N 5.629 125.596 119.914 0.088 0.000 2.328 121 V HA 0.332 4.453 4.120 0.000 0.000 0.278 121 V C 0.105 176.271 176.094 0.120 0.000 1.021 121 V CA -0.411 61.945 62.300 0.093 0.000 0.838 121 V CB 1.362 33.248 31.823 0.105 0.000 0.999 121 V HN 0.732 nan 8.190 nan 0.000 0.447 122 T N 6.401 120.998 114.554 0.072 0.000 2.829 122 T HA 0.637 4.988 4.350 0.000 0.000 0.282 122 T C -0.420 174.285 174.700 0.008 0.000 0.990 122 T CA -0.365 61.763 62.100 0.048 0.000 1.028 122 T CB 1.334 70.198 68.868 -0.008 0.000 0.951 122 T HN 0.257 nan 8.240 nan 0.000 0.460 123 I N 3.200 123.746 120.570 -0.040 0.000 2.465 123 I HA 0.382 4.553 4.170 0.000 0.000 0.291 123 I C -0.119 175.789 176.117 -0.347 0.000 1.014 123 I CA -1.002 60.233 61.300 -0.108 0.000 1.093 123 I CB 1.674 39.666 38.000 -0.013 0.000 1.267 123 I HN 0.600 nan 8.210 nan 0.000 0.431 124 N N 5.240 123.795 118.700 -0.241 0.000 2.473 124 N HA 0.526 5.266 4.740 0.000 0.000 0.291 124 N C -1.168 174.230 175.510 -0.186 0.000 1.083 124 N CA -0.282 52.608 53.050 -0.267 0.000 0.951 124 N CB 1.092 39.525 38.487 -0.090 0.000 1.164 124 N HN 0.192 nan 8.380 nan 0.000 0.480 125 F N 1.093 121.105 119.950 0.104 0.000 2.404 125 F HA 0.442 4.969 4.527 0.000 0.000 0.354 125 F C 0.120 175.994 175.800 0.123 0.000 1.122 125 F CA -0.836 57.245 58.000 0.135 0.000 1.080 125 F CB 0.724 39.782 39.000 0.096 0.000 1.131 125 F HN 0.261 nan 8.300 nan 0.000 0.471 126 N N 4.550 123.443 118.700 0.321 0.000 2.549 126 N HA 0.310 5.050 4.740 0.000 0.000 0.281 126 N C -2.495 173.124 175.510 0.182 0.000 1.084 126 N CA -0.888 52.282 53.050 0.199 0.000 0.862 126 N CB 2.055 40.625 38.487 0.138 0.000 1.333 126 N HN 0.380 nan 8.380 nan 0.000 0.523 127 P HA 0.475 nan 4.420 nan 0.000 0.277 127 P C -2.798 174.609 177.300 0.178 0.000 1.271 127 P CA -1.082 62.103 63.100 0.142 0.000 0.795 127 P CB -0.236 31.525 31.700 0.103 0.000 1.101 128 P HA 0.133 nan 4.420 nan 0.000 0.267 128 P C -0.157 177.164 177.300 0.036 0.000 1.200 128 P CA 0.306 63.511 63.100 0.174 0.000 0.772 128 P CB 0.180 31.989 31.700 0.181 0.000 0.855 129 I N 2.785 123.320 120.570 -0.058 0.000 2.379 129 I HA 0.088 4.258 4.170 0.000 0.000 0.290 129 I C 0.869 176.803 176.117 -0.304 0.000 1.063 129 I CA -0.040 61.048 61.300 -0.353 0.000 1.351 129 I CB 0.083 37.682 38.000 -0.668 0.000 1.410 129 I HN 0.145 nan 8.210 nan 0.000 0.505 130 K N 6.080 126.258 120.400 -0.369 0.000 2.263 130 K HA 0.644 4.964 4.320 0.000 0.000 0.282 130 K C -0.547 175.895 176.600 -0.264 0.000 1.089 130 K CA -0.095 55.954 56.287 -0.397 0.000 0.907 130 K CB 1.123 33.399 32.500 -0.373 0.000 1.148 130 K HN 0.738 nan 8.250 nan 0.000 0.470 131 A N 2.885 125.587 122.820 -0.196 0.000 2.572 131 A HA 0.410 4.730 4.320 0.000 0.000 0.295 131 A C 0.110 177.671 177.584 -0.039 0.000 1.072 131 A CA -0.812 51.202 52.037 -0.038 0.000 0.691 131 A CB 1.355 20.420 19.000 0.108 0.000 1.291 131 A HN 0.793 nan 8.150 nan 0.000 0.404 132 R N 0.162 120.632 120.500 -0.050 0.000 2.127 132 R HA 0.186 4.527 4.340 0.000 0.000 0.217 132 R C -0.152 176.168 176.300 0.034 0.000 1.074 132 R CA 1.211 57.290 56.100 -0.034 0.000 0.991 132 R CB 0.150 30.413 30.300 -0.062 0.000 0.895 132 R HN 0.610 nan 8.270 nan 0.000 0.450 133 S N -0.064 115.632 115.700 -0.008 0.000 2.541 133 S HA 0.503 4.973 4.470 0.000 0.000 0.280 133 S C -1.110 173.559 174.600 0.114 0.000 1.112 133 S CA -0.694 57.544 58.200 0.062 0.000 0.925 133 S CB 2.612 65.834 63.200 0.035 0.000 1.067 133 S HN 0.133 nan 8.310 nan 0.000 0.479 134 I N 1.723 122.445 120.570 0.253 0.000 2.619 134 I HA 0.780 4.950 4.170 0.000 0.000 0.292 134 I C -1.298 175.023 176.117 0.341 0.000 1.100 134 I CA -0.591 60.863 61.300 0.258 0.000 1.043 134 I CB 1.559 39.478 38.000 -0.134 0.000 1.239 134 I HN 0.795 nan 8.210 nan 0.000 0.420 135 A N 7.738 130.779 122.820 0.368 0.000 2.356 135 A HA 0.646 4.966 4.320 0.000 0.000 0.310 135 A C -1.259 176.442 177.584 0.195 0.000 1.075 135 A CA -0.533 51.636 52.037 0.220 0.000 0.746 135 A CB 1.298 20.327 19.000 0.048 0.000 1.221 135 A HN 0.741 nan 8.150 nan 0.000 0.443 136 I N 2.598 123.158 120.570 -0.018 0.000 2.331 136 I HA 0.354 4.524 4.170 0.000 0.000 0.292 136 I C -0.701 175.367 176.117 -0.081 0.000 0.998 136 I CA -0.377 60.852 61.300 -0.118 0.000 1.267 136 I CB 0.482 38.134 38.000 -0.581 0.000 1.386 136 I HN 0.677 nan 8.210 nan 0.000 0.476 137 H N 7.822 126.941 119.070 0.082 0.000 2.632 137 H HA 0.321 4.877 4.556 0.000 0.000 0.258 137 H C -2.418 173.040 175.328 0.216 0.000 1.278 137 H CA -1.650 54.488 56.048 0.150 0.000 1.352 137 H CB 1.006 30.850 29.762 0.136 0.000 1.418 137 H HN 0.376 nan 8.280 nan 0.000 0.513 138 P HA -0.075 nan 4.420 nan 0.000 0.261 138 P C 0.735 178.196 177.300 0.268 0.000 1.183 138 P CA 0.342 63.605 63.100 0.271 0.000 0.761 138 P CB 1.044 32.861 31.700 0.195 0.000 0.785 139 Q N 0.881 120.842 119.800 0.269 0.000 2.442 139 Q HA 0.100 4.441 4.340 0.000 0.000 0.228 139 Q C 0.675 176.789 176.000 0.190 0.000 0.902 139 Q CA 1.234 57.160 55.803 0.205 0.000 0.933 139 Q CB 0.210 29.044 28.738 0.159 0.000 1.071 139 Q HN 0.572 nan 8.270 nan 0.000 0.562 140 T N -1.192 113.485 114.554 0.205 0.000 2.916 140 T HA 0.653 5.004 4.350 0.000 0.000 0.305 140 T C -0.818 174.007 174.700 0.207 0.000 1.119 140 T CA -0.843 61.331 62.100 0.123 0.000 1.008 140 T CB 1.637 70.523 68.868 0.031 0.000 1.129 140 T HN 0.156 nan 8.240 nan 0.000 0.480 141 Y N -0.204 120.102 120.300 0.011 0.000 2.615 141 Y HA 0.721 5.271 4.550 0.000 0.000 0.341 141 Y C -0.910 174.906 175.900 -0.141 0.000 1.089 141 Y CA -1.377 56.698 58.100 -0.042 0.000 1.049 141 Y CB 1.425 39.833 38.460 -0.087 0.000 1.296 141 Y HN 0.719 nan 8.280 nan 0.000 0.470 142 N N 2.356 120.935 118.700 -0.202 0.000 2.469 142 N HA 0.255 4.996 4.740 0.000 0.000 0.253 142 N C -0.408 174.921 175.510 -0.301 0.000 0.970 142 N CA 0.166 52.944 53.050 -0.452 0.000 0.940 142 N CB 0.411 38.220 38.487 -1.129 0.000 1.128 142 N HN 0.973 nan 8.380 nan 0.000 0.503 143 N N 1.574 120.209 118.700 -0.108 0.000 1.823 143 N HA -0.263 4.477 4.740 0.000 0.000 0.214 143 N C -0.533 175.059 175.510 0.137 0.000 0.706 143 N CA 1.720 54.758 53.050 -0.021 0.000 4.239 143 N CB -1.036 37.362 38.487 -0.147 0.000 0.705 143 N HN 0.868 nan 8.380 nan 0.000 0.239 144 H N -0.684 118.364 119.070 -0.038 0.000 3.046 144 H HA 0.612 5.169 4.556 0.000 0.000 0.361 144 H C -0.781 174.301 175.328 -0.410 0.000 1.235 144 H CA -0.609 55.269 56.048 -0.284 0.000 1.146 144 H CB 1.079 30.652 29.762 -0.316 0.000 1.859 144 H HN 0.049 nan 8.280 nan 0.000 0.548 145 I N 3.358 123.427 120.570 -0.836 0.000 2.460 145 I HA 0.161 4.331 4.170 0.000 0.000 0.297 145 I C -0.465 175.476 176.117 -0.293 0.000 1.139 145 I CA 0.723 61.717 61.300 -0.509 0.000 1.340 145 I CB -0.129 37.500 38.000 -0.619 0.000 1.444 145 I HN 0.335 nan 8.210 nan 0.000 0.557 146 S N 6.916 122.551 115.700 -0.108 0.000 2.575 146 S HA 0.803 5.274 4.470 0.000 0.000 0.278 146 S C -0.766 173.894 174.600 0.100 0.000 1.139 146 S CA -0.682 57.481 58.200 -0.061 0.000 0.954 146 S CB 2.056 65.240 63.200 -0.027 0.000 1.054 146 S HN 0.432 nan 8.310 nan 0.000 0.483 147 L N 0.346 121.668 121.223 0.165 0.000 2.568 147 L HA 0.810 5.150 4.340 0.000 0.000 0.257 147 L C -1.064 175.934 176.870 0.213 0.000 1.024 147 L CA -0.931 54.022 54.840 0.188 0.000 0.854 147 L CB 1.451 43.580 42.059 0.117 0.000 1.460 147 L HN 0.514 nan 8.230 nan 0.000 0.409 148 R N 0.717 121.353 120.500 0.227 0.000 2.750 148 R HA 0.831 5.171 4.340 0.000 0.000 0.281 148 R C -1.699 174.821 176.300 0.367 0.000 0.972 148 R CA -0.503 55.775 56.100 0.297 0.000 0.912 148 R CB 2.214 32.674 30.300 0.267 0.000 1.187 148 R HN 0.836 nan 8.270 nan 0.000 0.464 149 W N 0.478 121.803 121.300 0.041 0.000 3.025 149 W HA 0.666 5.326 4.660 0.000 0.000 0.343 149 W C -1.633 174.860 176.519 -0.042 0.000 1.246 149 W CA -1.136 56.208 57.345 -0.002 0.000 1.178 149 W CB 0.637 30.066 29.460 -0.053 0.000 1.463 149 W HN 0.498 nan 8.180 nan 0.000 0.578 150 E N 0.834 120.960 120.200 -0.125 0.000 2.343 150 E HA 0.677 5.027 4.350 0.000 0.000 0.278 150 E C -2.121 174.116 176.600 -0.605 0.000 0.910 150 E CA -0.585 55.520 56.400 -0.492 0.000 0.757 150 E CB 1.994 31.422 29.700 -0.453 0.000 1.218 150 E HN 0.510 nan 8.360 nan 0.000 0.435 151 L N 3.800 124.599 121.223 -0.707 0.000 2.329 151 L HA 0.580 4.920 4.340 0.000 0.000 0.279 151 L C -0.951 175.673 176.870 -0.410 0.000 1.014 151 L CA -0.878 53.708 54.840 -0.424 0.000 0.814 151 L CB 1.130 42.982 42.059 -0.345 0.000 1.257 151 L HN 0.555 nan 8.230 nan 0.000 0.424 152 Y N 1.388 121.774 120.300 0.142 0.000 2.429 152 Y HA 0.810 5.360 4.550 0.000 0.000 0.342 152 Y C 0.171 176.198 175.900 0.211 0.000 1.004 152 Y CA -0.748 57.427 58.100 0.125 0.000 1.075 152 Y CB 2.134 40.627 38.460 0.054 0.000 1.214 152 Y HN 0.598 nan 8.280 nan 0.000 0.455 153 A N 2.005 124.973 122.820 0.246 0.000 2.587 153 A HA 0.694 5.015 4.320 0.000 0.000 0.293 153 A C -1.815 175.809 177.584 0.066 0.000 1.087 153 A CA -0.793 51.310 52.037 0.108 0.000 0.692 153 A CB 1.143 20.082 19.000 -0.103 0.000 1.291 153 A HN 0.558 nan 8.150 nan 0.000 0.407 154 L N 2.458 123.703 121.223 0.036 0.000 2.485 154 L HA 0.283 4.623 4.340 0.000 0.000 0.275 154 L C -1.518 175.330 176.870 -0.037 0.000 1.207 154 L CA -0.904 53.933 54.840 -0.005 0.000 0.855 154 L CB -0.509 41.525 42.059 -0.042 0.000 1.114 154 L HN 0.562 nan 8.230 nan 0.000 0.485 155 P HA 0.050 nan 4.420 nan 0.000 0.270 155 P C -0.620 176.636 177.300 -0.073 0.000 1.223 155 P CA -0.410 62.661 63.100 -0.049 0.000 0.785 155 P CB 0.517 32.187 31.700 -0.049 0.000 0.923 156 V N 2.591 122.470 119.914 -0.057 0.000 2.572 156 V HA 0.016 4.137 4.120 0.000 0.000 0.291 156 V C 1.120 177.170 176.094 -0.074 0.000 1.039 156 V CA 0.222 62.491 62.300 -0.052 0.000 1.055 156 V CB -0.351 31.459 31.823 -0.022 0.000 0.969 156 V HN 0.477 nan 8.190 nan 0.000 0.482 157 K N 2.715 123.063 120.400 -0.085 0.000 2.218 157 K HA 0.211 4.532 4.320 0.000 0.000 0.276 157 K C 1.258 177.792 176.600 -0.108 0.000 1.022 157 K CA 0.188 56.365 56.287 -0.184 0.000 0.946 157 K CB 0.923 33.222 32.500 -0.335 0.000 1.000 157 K HN 0.827 nan 8.250 nan 0.000 0.468 158 S N 1.301 116.891 115.700 -0.183 0.000 2.453 158 S HA -0.156 4.314 4.470 0.000 0.000 0.231 158 S C 1.624 176.281 174.600 0.094 0.000 1.005 158 S CA 0.523 58.691 58.200 -0.054 0.000 0.949 158 S CB -0.324 62.820 63.200 -0.093 0.000 0.774 158 S HN 0.732 nan 8.310 nan 0.000 0.510 159 Y N 3.385 123.660 120.300 -0.041 0.000 2.529 159 Y HA 0.447 4.997 4.550 0.000 0.000 0.290 159 Y C 0.303 176.298 175.900 0.157 0.000 1.177 159 Y CA -1.294 56.818 58.100 0.019 0.000 1.305 159 Y CB -1.836 36.555 38.460 -0.115 0.000 1.047 159 Y HN 0.312 nan 8.280 nan 0.000 0.522 160 S N 0.198 116.189 115.700 0.485 0.000 2.654 160 S HA 0.297 4.767 4.470 0.000 0.000 0.283 160 S C -0.130 174.564 174.600 0.158 0.000 1.180 160 S CA -0.654 57.696 58.200 0.251 0.000 1.021 160 S CB 0.518 63.837 63.200 0.199 0.000 1.018 160 S HN 0.442 nan 8.310 nan 0.000 0.532 161 N N 0.381 119.131 118.700 0.084 0.000 2.725 161 N HA -0.131 4.609 4.740 0.000 0.000 0.280 161 N C -2.324 173.194 175.510 0.014 0.000 1.017 161 N CA 0.545 53.617 53.050 0.037 0.000 0.813 161 N CB -1.562 36.940 38.487 0.024 0.000 0.931 161 N HN 0.607 nan 8.380 nan 0.000 0.570 162 P HA 0.120 nan 4.420 nan 0.000 0.272 162 P C -0.150 177.056 177.300 -0.158 0.000 1.240 162 P CA -0.264 62.723 63.100 -0.189 0.000 0.791 162 P CB 0.837 32.240 31.700 -0.494 0.000 0.978 163 S N -0.408 115.188 115.700 -0.174 0.000 2.617 163 S HA 0.429 4.900 4.470 0.000 0.000 0.269 163 S C -0.012 174.531 174.600 -0.096 0.000 1.292 163 S CA -0.509 57.654 58.200 -0.062 0.000 1.010 163 S CB 0.662 63.903 63.200 0.069 0.000 0.944 163 S HN 0.274 nan 8.310 nan 0.000 0.536 164 V N 2.167 122.092 119.914 0.018 0.000 2.841 164 V HA 0.481 4.601 4.120 0.000 0.000 0.310 164 V C -0.755 175.402 176.094 0.105 0.000 1.090 164 V CA -0.710 61.602 62.300 0.021 0.000 0.930 164 V CB 2.063 33.867 31.823 -0.033 0.000 1.014 164 V HN 0.827 nan 8.190 nan 0.000 0.425 165 Q N 1.874 121.768 119.800 0.157 0.000 2.397 165 Q HA 0.824 5.164 4.340 0.000 0.000 0.275 165 Q C -1.275 174.779 176.000 0.090 0.000 1.090 165 Q CA -0.748 55.101 55.803 0.077 0.000 0.809 165 Q CB 3.122 31.836 28.738 -0.040 0.000 1.362 165 Q HN 0.747 nan 8.270 nan 0.000 0.431 166 V N -2.174 117.710 119.914 -0.050 0.000 3.102 166 V HA 1.064 5.184 4.120 0.000 0.000 0.312 166 V C -0.284 175.471 176.094 -0.564 0.000 1.135 166 V CA -0.249 61.853 62.300 -0.330 0.000 1.022 166 V CB 1.799 33.507 31.823 -0.191 0.000 1.056 166 V HN 0.920 nan 8.190 nan 0.000 0.436 167 G N 1.341 109.539 108.800 -1.003 0.000 2.340 167 G HA2 0.605 4.565 3.960 0.000 0.000 0.299 167 G HA3 0.605 4.565 3.960 0.000 0.000 0.299 167 G C -1.595 173.134 174.900 -0.286 0.000 1.291 167 G CA -0.093 44.680 45.100 -0.545 0.000 0.841 167 G HN 1.493 nan 8.290 nan 0.000 0.500 168 E N -1.868 118.377 120.200 0.075 0.000 2.343 168 E HA 0.742 5.092 4.350 0.000 0.000 0.270 168 E C -1.829 174.951 176.600 0.300 0.000 0.895 168 E CA -1.145 55.379 56.400 0.206 0.000 0.767 168 E CB 2.888 32.657 29.700 0.116 0.000 1.248 168 E HN 1.082 nan 8.360 nan 0.000 0.440 169 V N 1.497 121.628 119.914 0.361 0.000 2.851 169 V HA 0.611 4.731 4.120 0.000 0.000 0.307 169 V C -1.433 174.918 176.094 0.428 0.000 1.129 169 V CA -0.249 62.266 62.300 0.358 0.000 0.932 169 V CB 2.311 34.354 31.823 0.366 0.000 1.024 169 V HN 0.892 nan 8.190 nan 0.000 0.426 170 S N 5.079 120.923 115.700 0.241 0.000 2.715 170 S HA 0.605 5.076 4.470 0.000 0.000 0.307 170 S C 0.959 175.326 174.600 -0.388 0.000 1.119 170 S CA -0.659 57.555 58.200 0.023 0.000 0.937 170 S CB 1.868 65.043 63.200 -0.041 0.000 1.150 170 S HN 0.684 nan 8.310 nan 0.000 0.521 171 I N 0.909 121.018 120.570 -0.770 0.000 2.286 171 I HA 0.029 4.199 4.170 0.000 0.000 0.245 171 I C 2.083 177.995 176.117 -0.341 0.000 1.104 171 I CA 1.172 62.022 61.300 -0.750 0.000 1.397 171 I CB -0.852 36.745 38.000 -0.672 0.000 1.072 171 I HN 0.979 nan 8.210 nan 0.000 0.417 172 G N 1.572 110.221 108.800 -0.251 0.000 2.220 172 G HA2 -0.303 3.658 3.960 0.000 0.000 0.269 172 G HA3 -0.303 3.658 3.960 0.000 0.000 0.269 172 G C -0.023 174.782 174.900 -0.158 0.000 0.977 172 G CA 0.874 45.882 45.100 -0.153 0.000 0.634 172 G HN 0.598 nan 8.290 nan 0.000 0.539 173 D N -3.202 117.073 120.400 -0.208 0.000 2.895 173 D HA 0.571 5.211 4.640 0.000 0.000 0.320 173 D C 0.832 176.959 176.300 -0.287 0.000 1.249 173 D CA -0.952 52.920 54.000 -0.213 0.000 0.997 173 D CB -0.049 40.662 40.800 -0.150 0.000 1.430 173 D HN -0.126 nan 8.370 nan 0.000 0.558 174 R N -0.147 120.191 120.500 -0.269 0.000 2.334 174 R HA 0.276 4.616 4.340 0.000 0.000 0.220 174 R C 1.317 177.514 176.300 -0.171 0.000 0.917 174 R CA -0.005 55.921 56.100 -0.289 0.000 1.073 174 R CB -0.628 29.515 30.300 -0.262 0.000 1.056 174 R HN 0.434 nan 8.270 nan 0.000 0.506 175 S N 1.361 116.979 115.700 -0.138 0.000 2.414 175 S HA -0.160 4.311 4.470 0.000 0.000 0.241 175 S C 1.543 176.113 174.600 -0.049 0.000 1.079 175 S CA 1.348 59.499 58.200 -0.082 0.000 1.087 175 S CB -0.087 63.066 63.200 -0.077 0.000 0.927 175 S HN 0.347 nan 8.310 nan 0.000 0.456 176 L N 0.635 121.825 121.223 -0.054 0.000 2.769 176 L HA 0.302 4.642 4.340 0.000 0.000 0.240 176 L C 1.065 177.936 176.870 0.002 0.000 1.163 176 L CA -0.083 54.759 54.840 0.004 0.000 0.962 176 L CB -0.221 41.869 42.059 0.051 0.000 1.258 176 L HN 0.122 nan 8.230 nan 0.000 0.513 177 N N 0.460 119.138 118.700 -0.036 0.000 2.276 177 N HA 0.006 4.747 4.740 0.000 0.000 0.212 177 N C -0.002 175.502 175.510 -0.010 0.000 1.127 177 N CA -0.043 52.995 53.050 -0.020 0.000 0.834 177 N CB 0.505 38.947 38.487 -0.075 0.000 1.014 177 N HN 0.327 nan 8.380 nan 0.000 0.491 178 S N -2.586 113.110 115.700 -0.008 0.000 2.625 178 S HA 0.844 5.314 4.470 0.000 0.000 0.271 178 S C 0.063 174.667 174.600 0.007 0.000 1.161 178 S CA -0.209 57.987 58.200 -0.007 0.000 0.820 178 S CB 1.493 64.685 63.200 -0.014 0.000 1.137 178 S HN 0.397 nan 8.310 nan 0.000 0.470 179 G N -0.029 108.775 108.800 0.007 0.000 2.728 179 G HA2 0.256 4.216 3.960 0.000 0.000 0.294 179 G HA3 0.256 4.216 3.960 0.000 0.000 0.294 179 G C -0.463 174.454 174.900 0.029 0.000 1.342 179 G CA -0.239 44.872 45.100 0.018 0.000 0.866 179 G HN 1.415 nan 8.290 nan 0.000 0.534 180 T N -0.183 114.395 114.554 0.040 0.000 2.900 180 T HA 0.834 5.184 4.350 0.000 0.000 0.303 180 T C 0.697 175.440 174.700 0.070 0.000 1.142 180 T CA 1.627 63.756 62.100 0.048 0.000 1.007 180 T CB 1.163 70.053 68.868 0.036 0.000 1.156 180 T HN 2.778 nan 8.240 nan 0.000 0.490 181 G N 1.780 110.635 108.800 0.091 0.000 2.750 181 G HA2 -0.170 3.790 3.960 0.000 0.000 0.228 181 G HA3 -0.170 3.790 3.960 0.000 0.000 0.228 181 G C 0.118 175.122 174.900 0.174 0.000 1.367 181 G CA -0.143 45.032 45.100 0.126 0.000 0.871 181 G HN 1.130 nan 8.290 nan 0.000 0.560 182 S N 0.046 115.858 115.700 0.187 0.000 2.629 182 S HA 0.380 4.850 4.470 0.000 0.000 0.302 182 S C 0.698 175.391 174.600 0.155 0.000 1.244 182 S CA 0.823 59.143 58.200 0.200 0.000 1.098 182 S CB -0.229 63.035 63.200 0.106 0.000 0.858 182 S HN 0.670 nan 8.310 nan 0.000 0.502 183 R N 2.520 123.134 120.500 0.190 0.000 2.575 183 R HA 0.531 4.871 4.340 0.000 0.000 0.293 183 R C -0.673 175.723 176.300 0.161 0.000 0.983 183 R CA -0.594 55.593 56.100 0.145 0.000 0.887 183 R CB 2.152 32.527 30.300 0.125 0.000 1.184 183 R HN 0.705 nan 8.270 nan 0.000 0.445 184 T N -0.063 114.564 114.554 0.122 0.000 2.900 184 T HA 0.689 5.039 4.350 0.000 0.000 0.295 184 T C -0.897 173.867 174.700 0.106 0.000 1.044 184 T CA -0.779 61.401 62.100 0.133 0.000 0.995 184 T CB 1.637 70.569 68.868 0.105 0.000 1.072 184 T HN 0.352 nan 8.240 nan 0.000 0.473 185 I N 2.046 122.698 120.570 0.137 0.000 2.582 185 I HA 0.663 4.833 4.170 0.000 0.000 0.292 185 I C -1.232 174.963 176.117 0.131 0.000 1.066 185 I CA -0.963 60.394 61.300 0.095 0.000 1.053 185 I CB 2.181 40.211 38.000 0.049 0.000 1.241 185 I HN 0.705 nan 8.210 nan 0.000 0.421 186 V N 7.283 127.206 119.914 0.014 0.000 2.472 186 V HA 0.618 4.739 4.120 0.000 0.000 0.290 186 V C -0.065 175.921 176.094 -0.181 0.000 1.037 186 V CA -0.752 61.497 62.300 -0.085 0.000 0.908 186 V CB 1.405 33.100 31.823 -0.214 0.000 0.985 186 V HN 0.522 nan 8.190 nan 0.000 0.454 187 R N 3.097 123.532 120.500 -0.108 0.000 2.310 187 R HA 0.381 4.721 4.340 0.000 0.000 0.324 187 R C -0.548 175.563 176.300 -0.315 0.000 0.955 187 R CA -0.617 55.395 56.100 -0.148 0.000 0.830 187 R CB 0.847 31.224 30.300 0.129 0.000 1.154 187 R HN 0.695 nan 8.270 nan 0.000 0.458 188 H N 2.576 121.571 119.070 -0.124 0.000 2.934 188 H HA 0.161 4.718 4.556 0.000 0.000 0.273 188 H C 0.081 175.233 175.328 -0.294 0.000 1.121 188 H CA -0.150 55.772 56.048 -0.210 0.000 1.451 188 H CB 0.617 30.296 29.762 -0.138 0.000 1.469 188 H HN 0.092 nan 8.280 nan 0.000 0.476 189 V N 4.487 124.132 119.914 -0.448 0.000 2.427 189 V HA 0.186 4.307 4.120 0.000 0.000 0.286 189 V C 0.503 176.289 176.094 -0.513 0.000 1.034 189 V CA -0.746 61.224 62.300 -0.550 0.000 0.893 189 V CB 1.940 33.121 31.823 -1.069 0.000 0.982 189 V HN 0.579 nan 8.190 nan 0.000 0.452 190 K N 3.846 124.072 120.400 -0.289 0.000 2.307 190 K HA 0.501 4.822 4.320 0.000 0.000 0.263 190 K C -0.933 175.619 176.600 -0.081 0.000 0.973 190 K CA -0.664 55.479 56.287 -0.240 0.000 0.846 190 K CB 0.803 33.237 32.500 -0.110 0.000 1.100 190 K HN 0.418 nan 8.250 nan 0.000 0.438 191 F N 4.639 124.626 119.950 0.061 0.000 2.602 191 F HA 0.066 4.593 4.527 0.000 0.000 0.367 191 F C -1.184 174.629 175.800 0.022 0.000 1.126 191 F CA -1.645 56.414 58.000 0.098 0.000 1.321 191 F CB 0.023 39.034 39.000 0.017 0.000 1.094 191 F HN 0.575 nan 8.300 nan 0.000 0.594 192 P HA -0.131 nan 4.420 nan 0.000 0.216 192 P C -0.228 177.091 177.300 0.031 0.000 1.153 192 P CA 1.302 64.457 63.100 0.093 0.000 0.858 192 P CB 0.166 31.903 31.700 0.062 0.000 0.789 193 V N -0.706 119.187 119.914 -0.036 0.000 2.680 193 V HA 0.211 4.331 4.120 0.000 0.000 0.309 193 V C 0.129 176.140 176.094 -0.138 0.000 1.052 193 V CA -1.270 60.974 62.300 -0.094 0.000 0.908 193 V CB 1.929 33.661 31.823 -0.151 0.000 1.001 193 V HN -0.066 nan 8.190 nan 0.000 0.431 194 E N 2.453 122.628 120.200 -0.042 0.000 2.376 194 E HA 0.207 4.557 4.350 0.000 0.000 0.266 194 E C -1.062 175.521 176.600 -0.029 0.000 1.009 194 E CA -0.299 56.120 56.400 0.031 0.000 0.902 194 E CB 0.466 30.211 29.700 0.075 0.000 0.972 194 E HN 0.438 nan 8.360 nan 0.000 0.439 195 F N 3.415 123.427 119.950 0.104 0.000 2.406 195 F HA 0.103 4.630 4.527 0.000 0.000 0.327 195 F C 1.249 177.073 175.800 0.040 0.000 1.153 195 F CA -0.247 57.769 58.000 0.026 0.000 1.218 195 F CB 0.565 39.554 39.000 -0.018 0.000 1.215 195 F HN 0.518 nan 8.300 nan 0.000 0.570 196 L N 0.339 121.717 121.223 0.258 0.000 2.270 196 L HA 0.033 4.373 4.340 0.000 0.000 0.210 196 L C 0.683 177.624 176.870 0.118 0.000 1.104 196 L CA 0.583 55.509 54.840 0.144 0.000 0.804 196 L CB -0.430 41.690 42.059 0.101 0.000 0.937 196 L HN 0.661 nan 8.230 nan 0.000 0.450 197 S N -2.297 113.468 115.700 0.107 0.000 2.732 197 S HA 0.523 4.993 4.470 0.000 0.000 0.293 197 S C -0.565 174.047 174.600 0.019 0.000 1.159 197 S CA -0.918 57.316 58.200 0.057 0.000 0.847 197 S CB 1.810 65.025 63.200 0.025 0.000 1.169 197 S HN -0.224 nan 8.310 nan 0.000 0.501 198 V N 3.469 123.391 119.914 0.013 0.000 2.470 198 V HA 0.350 4.470 4.120 0.000 0.000 0.276 198 V C -1.594 174.436 176.094 -0.106 0.000 1.040 198 V CA -0.949 61.357 62.300 0.010 0.000 1.008 198 V CB -0.007 31.844 31.823 0.048 0.000 0.990 198 V HN 0.802 nan 8.190 nan 0.000 0.477 199 P HA 0.438 nan 4.420 nan 0.000 0.279 199 P C -0.555 176.657 177.300 -0.147 0.000 1.282 199 P CA -0.496 62.372 63.100 -0.386 0.000 0.788 199 P CB 1.058 32.301 31.700 -0.762 0.000 1.139 200 I N -2.564 117.931 120.570 -0.126 0.000 2.793 200 I HA 0.600 4.771 4.170 0.000 0.000 0.313 200 I C -0.680 175.367 176.117 -0.117 0.000 0.998 200 I CA -0.982 60.282 61.300 -0.061 0.000 1.140 200 I CB 1.145 39.165 38.000 0.033 0.000 1.327 200 I HN -0.009 nan 8.210 nan 0.000 0.491 201 V N 3.048 122.873 119.914 -0.149 0.000 2.509 201 V HA 0.423 4.544 4.120 0.000 0.000 0.289 201 V C -0.236 175.745 176.094 -0.189 0.000 1.026 201 V CA -0.359 61.794 62.300 -0.246 0.000 0.872 201 V CB 0.874 32.292 31.823 -0.674 0.000 1.017 201 V HN 0.896 nan 8.190 nan 0.000 0.436 202 S N 5.874 121.535 115.700 -0.066 0.000 2.585 202 S HA 0.785 5.255 4.470 0.000 0.000 0.277 202 S C -0.145 174.482 174.600 0.043 0.000 1.241 202 S CA -0.442 57.752 58.200 -0.010 0.000 1.041 202 S CB 1.261 64.480 63.200 0.031 0.000 0.987 202 S HN 0.750 nan 8.310 nan 0.000 0.512 203 I N -1.108 119.501 120.570 0.064 0.000 2.934 203 I HA 1.014 5.184 4.170 0.000 0.000 0.306 203 I C -0.255 176.029 176.117 0.277 0.000 1.110 203 I CA -1.064 60.341 61.300 0.176 0.000 1.019 203 I CB 2.131 40.154 38.000 0.039 0.000 1.227 203 I HN 0.692 nan 8.210 nan 0.000 0.434 204 G N 1.841 110.894 108.800 0.421 0.000 2.706 204 G HA2 0.489 4.449 3.960 0.000 0.000 0.297 204 G HA3 0.489 4.449 3.960 0.000 0.000 0.297 204 G C -1.735 173.373 174.900 0.346 0.000 1.403 204 G CA -0.561 44.771 45.100 0.386 0.000 0.954 204 G HN 0.888 nan 8.290 nan 0.000 0.500 205 C N 1.586 120.957 119.300 0.118 0.000 2.463 205 C HA 0.698 5.158 4.460 0.000 0.000 0.380 205 C C 1.231 176.094 174.990 -0.211 0.000 1.264 205 C CA -0.454 58.287 59.018 -0.461 0.000 2.161 205 C CB 0.111 27.512 27.740 -0.565 0.000 2.515 205 C HN 0.869 nan 8.230 nan 0.000 0.565 206 K N 2.915 123.157 120.400 -0.264 0.000 2.517 206 K HA 0.318 4.638 4.320 0.000 0.000 0.210 206 K C -0.223 176.285 176.600 -0.154 0.000 1.166 206 K CA -0.268 55.940 56.287 -0.132 0.000 1.030 206 K CB 0.287 32.753 32.500 -0.057 0.000 0.974 206 K HN 0.528 nan 8.250 nan 0.000 0.585 207 K N 1.456 121.702 120.400 -0.257 0.000 2.588 207 K HA 0.273 4.593 4.320 0.000 0.000 0.250 207 K C -1.849 174.549 176.600 -0.337 0.000 0.972 207 K CA -0.638 55.515 56.287 -0.224 0.000 0.821 207 K CB 2.411 34.820 32.500 -0.152 0.000 1.249 207 K HN -0.020 nan 8.250 nan 0.000 0.442 208 V N 3.237 122.987 119.914 -0.273 0.000 2.448 208 V HA 0.372 4.492 4.120 0.000 0.000 0.295 208 V C -0.976 175.021 176.094 -0.162 0.000 1.025 208 V CA -0.567 61.545 62.300 -0.314 0.000 0.859 208 V CB 1.649 33.308 31.823 -0.273 0.000 0.988 208 V HN 0.767 nan 8.190 nan 0.000 0.431 209 D N 3.885 124.207 120.400 -0.130 0.000 2.336 209 D HA 0.702 5.342 4.640 0.000 0.000 0.248 209 D C -0.645 175.665 176.300 0.018 0.000 1.326 209 D CA 0.093 54.065 54.000 -0.048 0.000 0.973 209 D CB 1.554 42.350 40.800 -0.007 0.000 1.255 209 D HN 0.801 nan 8.370 nan 0.000 0.558 210 A N 2.916 125.749 122.820 0.021 0.000 2.606 210 A HA 0.589 4.909 4.320 0.000 0.000 0.293 210 A C -1.618 176.022 177.584 0.092 0.000 1.082 210 A CA -0.775 51.312 52.037 0.083 0.000 0.685 210 A CB 1.293 20.344 19.000 0.085 0.000 1.284 210 A HN 0.582 nan 8.150 nan 0.000 0.408 211 H N 0.304 119.397 119.070 0.037 0.000 2.463 211 H HA 0.605 5.161 4.556 0.000 0.000 0.332 211 H C 0.856 176.190 175.328 0.011 0.000 1.127 211 H CA 0.626 56.685 56.048 0.019 0.000 1.238 211 H CB 1.331 31.106 29.762 0.020 0.000 1.478 211 H HN 0.876 nan 8.280 nan 0.000 0.499 212 T N 1.153 115.623 114.554 -0.141 0.000 2.813 212 T HA 0.092 4.442 4.350 0.000 0.000 0.297 212 T C -0.017 174.768 174.700 0.140 0.000 1.036 212 T CA -0.834 61.254 62.100 -0.019 0.000 1.044 212 T CB 0.968 69.783 68.868 -0.089 0.000 0.993 212 T HN 0.615 nan 8.240 nan 0.000 0.535 213 D N 0.264 120.698 120.400 0.057 0.000 2.454 213 D HA 0.212 4.852 4.640 0.000 0.000 0.247 213 D C -0.352 175.964 176.300 0.027 0.000 1.129 213 D CA -0.636 53.398 54.000 0.057 0.000 0.877 213 D CB -0.652 40.152 40.800 0.006 0.000 1.082 213 D HN 0.734 nan 8.370 nan 0.000 0.537 214 N N 3.173 121.898 118.700 0.041 0.000 2.707 214 N HA -0.233 4.508 4.740 0.000 0.000 0.253 214 N C 0.982 176.496 175.510 0.006 0.000 0.998 214 N CA 0.745 53.809 53.050 0.023 0.000 0.751 214 N CB -0.814 37.684 38.487 0.018 0.000 0.920 214 N HN 0.770 nan 8.380 nan 0.000 0.539 215 G N -1.301 107.497 108.800 -0.003 0.000 2.176 215 G HA2 -0.387 3.574 3.960 0.000 0.000 0.253 215 G HA3 -0.387 3.574 3.960 0.000 0.000 0.253 215 G C -0.049 174.835 174.900 -0.027 0.000 0.979 215 G CA 0.524 45.612 45.100 -0.019 0.000 0.641 215 G HN 0.564 nan 8.290 nan 0.000 0.530 216 Q N 0.020 119.801 119.800 -0.031 0.000 2.278 216 Q HA 0.754 5.094 4.340 0.000 0.000 0.257 216 Q C 0.104 176.055 176.000 -0.081 0.000 0.928 216 Q CA -0.648 55.122 55.803 -0.056 0.000 0.932 216 Q CB 0.908 29.607 28.738 -0.064 0.000 1.221 216 Q HN 0.343 nan 8.270 nan 0.000 0.434 217 M N 3.806 123.354 119.600 -0.086 0.000 2.144 217 M HA 0.431 4.911 4.480 0.000 0.000 0.356 217 M C -1.398 174.766 176.300 -0.226 0.000 1.217 217 M CA 0.274 55.524 55.300 -0.084 0.000 1.087 217 M CB 0.772 33.366 32.600 -0.011 0.000 1.609 217 M HN 0.579 nan 8.290 nan 0.000 0.467 218 R N 6.327 126.637 120.500 -0.317 0.000 2.518 218 R HA 0.594 4.934 4.340 0.000 0.000 0.296 218 R C -1.645 174.418 176.300 -0.395 0.000 1.080 218 R CA -0.585 55.075 56.100 -0.733 0.000 0.922 218 R CB 1.267 30.621 30.300 -1.577 0.000 1.184 218 R HN 0.902 nan 8.270 nan 0.000 0.445 219 W N 1.557 122.768 121.300 -0.149 0.000 3.075 219 W HA 0.706 5.366 4.660 0.000 0.000 0.334 219 W C -1.494 175.252 176.519 0.379 0.000 1.243 219 W CA -0.847 56.589 57.345 0.152 0.000 1.170 219 W CB 1.549 31.103 29.460 0.157 0.000 1.452 219 W HN 0.538 nan 8.180 nan 0.000 0.572 220 E N 0.412 121.119 120.200 0.845 0.000 2.390 220 E HA 0.571 4.921 4.350 0.000 0.000 0.280 220 E C -1.296 175.622 176.600 0.530 0.000 0.992 220 E CA -0.619 56.152 56.400 0.617 0.000 0.790 220 E CB 2.435 32.353 29.700 0.364 0.000 1.248 220 E HN 0.817 nan 8.360 nan 0.000 0.447 221 G N 2.195 111.152 108.800 0.261 0.000 2.571 221 G HA2 0.627 4.587 3.960 0.000 0.000 0.304 221 G HA3 0.627 4.587 3.960 0.000 0.000 0.304 221 G C -1.443 173.251 174.900 -0.344 0.000 1.314 221 G CA -0.490 44.391 45.100 -0.365 0.000 0.975 221 G HN 0.294 nan 8.290 nan 0.000 0.485 222 K N 0.411 120.599 120.400 -0.354 0.000 2.501 222 K HA 0.488 4.808 4.320 0.000 0.000 0.252 222 K C -0.491 175.989 176.600 -0.200 0.000 0.934 222 K CA -0.692 55.463 56.287 -0.220 0.000 0.797 222 K CB 2.234 34.660 32.500 -0.123 0.000 1.270 222 K HN 0.656 nan 8.250 nan 0.000 0.431 223 S N 1.930 117.533 115.700 -0.161 0.000 2.475 223 S HA 0.393 4.864 4.470 0.000 0.000 0.281 223 S C -0.367 174.214 174.600 -0.031 0.000 1.198 223 S CA -0.711 57.443 58.200 -0.077 0.000 1.063 223 S CB 1.189 64.152 63.200 -0.396 0.000 0.972 223 S HN 0.540 nan 8.310 nan 0.000 0.486 224 E N 1.181 121.420 120.200 0.064 0.000 2.423 224 E HA 0.416 4.767 4.350 0.000 0.000 0.269 224 E C -0.618 176.033 176.600 0.085 0.000 0.948 224 E CA -1.187 55.236 56.400 0.039 0.000 0.802 224 E CB 0.772 30.481 29.700 0.015 0.000 1.339 224 E HN 0.672 nan 8.360 nan 0.000 0.445 225 N N 0.906 119.639 118.700 0.055 0.000 2.725 225 N HA -0.191 4.549 4.740 0.000 0.000 0.251 225 N C -1.355 174.208 175.510 0.088 0.000 1.031 225 N CA 0.358 53.444 53.050 0.060 0.000 0.720 225 N CB -1.425 37.095 38.487 0.055 0.000 0.930 225 N HN 0.467 nan 8.380 nan 0.000 0.543 226 I N 0.358 120.986 120.570 0.095 0.000 2.496 226 I HA 0.236 4.407 4.170 0.000 0.000 0.285 226 I C 1.399 177.595 176.117 0.132 0.000 1.080 226 I CA 0.241 61.626 61.300 0.143 0.000 1.404 226 I CB 1.040 39.105 38.000 0.108 0.000 1.403 226 I HN 0.460 nan 8.210 nan 0.000 0.539 227 T N -0.530 114.125 114.554 0.168 0.000 2.693 227 T HA 0.241 4.591 4.350 0.000 0.000 0.278 227 T C 1.033 175.923 174.700 0.317 0.000 0.994 227 T CA 0.016 62.218 62.100 0.169 0.000 1.033 227 T CB 1.259 70.186 68.868 0.097 0.000 1.342 227 T HN 0.636 nan 8.240 nan 0.000 0.538 228 T N -1.537 113.183 114.554 0.276 0.000 2.962 228 T HA 0.057 4.407 4.350 0.000 0.000 0.270 228 T C 1.411 176.417 174.700 0.510 0.000 1.088 228 T CA 0.823 63.155 62.100 0.386 0.000 1.127 228 T CB -0.402 68.614 68.868 0.247 0.000 0.883 228 T HN 0.656 nan 8.240 nan 0.000 0.493 229 K N 0.308 120.893 120.400 0.309 0.000 2.335 229 K HA 0.485 4.805 4.320 0.000 0.000 0.195 229 K C 1.194 177.698 176.600 -0.161 0.000 1.058 229 K CA 0.339 56.730 56.287 0.173 0.000 0.988 229 K CB 0.759 33.290 32.500 0.052 0.000 0.880 229 K HN 0.486 nan 8.250 nan 0.000 0.513 230 G N 0.363 108.919 108.800 -0.408 0.000 2.435 230 G HA2 0.417 4.378 3.960 0.000 0.000 0.296 230 G HA3 0.417 4.378 3.960 0.000 0.000 0.296 230 G C -1.797 172.822 174.900 -0.469 0.000 1.240 230 G CA -0.775 43.711 45.100 -1.023 0.000 0.872 230 G HN 0.124 nan 8.290 nan 0.000 0.480 231 F N -1.612 118.020 119.950 -0.530 0.000 2.779 231 F HA 0.768 5.295 4.527 0.000 0.000 0.316 231 F C -2.068 173.621 175.800 -0.185 0.000 1.164 231 F CA -1.305 56.535 58.000 -0.266 0.000 0.924 231 F CB 1.427 40.300 39.000 -0.212 0.000 1.348 231 F HN 0.317 nan 8.300 nan 0.000 0.467 232 D N 2.564 122.947 120.400 -0.029 0.000 2.308 232 D HA 0.354 4.994 4.640 0.000 0.000 0.242 232 D C -1.272 175.025 176.300 -0.005 0.000 1.059 232 D CA -0.113 53.811 54.000 -0.127 0.000 0.830 232 D CB 2.389 43.173 40.800 -0.025 0.000 1.161 232 D HN 0.506 nan 8.370 nan 0.000 0.494 233 L N 2.791 123.913 121.223 -0.168 0.000 2.262 233 L HA 0.354 4.694 4.340 0.000 0.000 0.288 233 L C -0.518 176.200 176.870 -0.253 0.000 1.035 233 L CA -0.151 54.598 54.840 -0.152 0.000 0.820 233 L CB 0.534 42.474 42.059 -0.199 0.000 1.204 233 L HN 0.192 nan 8.230 nan 0.000 0.424 234 T N 6.450 120.858 114.554 -0.243 0.000 2.733 234 T HA 0.422 4.772 4.350 0.000 0.000 0.294 234 T C -0.201 174.383 174.700 -0.193 0.000 0.956 234 T CA 0.003 62.028 62.100 -0.125 0.000 0.987 234 T CB -0.032 68.803 68.868 -0.055 0.000 0.920 234 T HN 0.252 nan 8.240 nan 0.000 0.470 235 F N 3.462 123.448 119.950 0.059 0.000 2.404 235 F HA 0.550 5.077 4.527 0.000 0.000 0.345 235 F C 0.574 176.474 175.800 0.168 0.000 1.110 235 F CA -0.944 57.145 58.000 0.148 0.000 1.130 235 F CB 0.679 39.766 39.000 0.145 0.000 1.129 235 F HN 0.323 nan 8.300 nan 0.000 0.500 236 I N 2.124 122.939 120.570 0.409 0.000 2.582 236 I HA 0.489 4.659 4.170 0.000 0.000 0.292 236 I C -0.222 176.209 176.117 0.523 0.000 1.066 236 I CA -0.518 61.014 61.300 0.387 0.000 1.053 236 I CB 2.399 40.580 38.000 0.301 0.000 1.241 236 I HN 0.493 nan 8.210 nan 0.000 0.421 237 T N 3.847 118.688 114.554 0.478 0.000 2.838 237 T HA 0.757 5.107 4.350 0.000 0.000 0.292 237 T C -1.776 173.275 174.700 0.585 0.000 1.113 237 T CA -0.437 61.936 62.100 0.455 0.000 1.008 237 T CB 1.733 70.724 68.868 0.204 0.000 1.259 237 T HN 0.778 nan 8.240 nan 0.000 0.520 238 W N -0.392 120.967 121.300 0.098 0.000 2.894 238 W HA 0.658 5.318 4.660 0.001 0.000 0.424 238 W C 0.577 177.134 176.519 0.063 0.000 1.072 238 W CA -0.381 57.005 57.345 0.068 0.000 1.194 238 W CB -0.289 29.202 29.460 0.052 0.000 1.471 238 W HN 1.173 nan 8.180 nan 0.000 0.608 239 G N 1.651 110.557 108.800 0.177 0.000 2.627 239 G HA2 -0.356 3.604 3.960 0.000 0.000 0.312 239 G HA3 -0.356 3.604 3.960 0.000 0.000 0.312 239 G C 0.222 175.146 174.900 0.040 0.000 1.299 239 G CA 1.027 46.161 45.100 0.057 0.000 0.989 239 G HN 0.925 nan 8.290 nan 0.000 0.547 240 N N 1.689 120.392 118.700 0.004 0.000 2.282 240 N HA 0.108 4.848 4.740 0.000 0.000 0.240 240 N C -0.004 175.510 175.510 0.006 0.000 1.182 240 N CA -0.074 52.984 53.050 0.014 0.000 0.874 240 N CB 0.056 38.552 38.487 0.015 0.000 1.126 240 N HN 0.495 nan 8.380 nan 0.000 0.516 241 N N 1.291 119.978 118.700 -0.021 0.000 2.412 241 N HA 0.143 4.883 4.740 0.000 0.000 0.258 241 N C -0.115 175.418 175.510 0.039 0.000 1.236 241 N CA 0.296 53.348 53.050 0.003 0.000 0.882 241 N CB 0.714 39.160 38.487 -0.068 0.000 1.066 241 N HN 0.177 nan 8.380 nan 0.000 0.465 242 A N 2.360 125.222 122.820 0.070 0.000 2.258 242 A HA 0.446 4.766 4.320 0.000 0.000 0.316 242 A C -0.527 177.122 177.584 0.109 0.000 1.279 242 A CA -0.655 51.422 52.037 0.067 0.000 0.876 242 A CB 0.520 19.537 19.000 0.028 0.000 1.170 242 A HN 0.470 nan 8.150 nan 0.000 0.520 243 V N 4.193 124.161 119.914 0.089 0.000 2.333 243 V HA 0.090 4.210 4.120 0.000 0.000 0.274 243 V C 0.765 176.902 176.094 0.073 0.000 1.028 243 V CA -0.038 62.318 62.300 0.093 0.000 0.851 243 V CB 0.377 32.258 31.823 0.096 0.000 1.000 243 V HN 1.015 nan 8.190 nan 0.000 0.456 244 Y N 3.496 123.783 120.300 -0.022 0.000 2.163 244 Y HA -0.000 4.550 4.550 0.000 0.000 0.288 244 Y C 1.034 176.885 175.900 -0.081 0.000 1.136 244 Y CA 1.873 59.948 58.100 -0.042 0.000 1.147 244 Y CB 0.528 38.970 38.460 -0.031 0.000 0.987 244 Y HN 0.693 nan 8.280 nan 0.000 0.509 245 D N -1.306 119.140 120.400 0.078 0.000 2.648 245 D HA 0.415 5.055 4.640 0.000 0.000 0.244 245 D C -1.923 174.308 176.300 -0.116 0.000 1.244 245 D CA -0.424 53.535 54.000 -0.068 0.000 0.772 245 D CB 1.119 41.914 40.800 -0.008 0.000 1.379 245 D HN 0.041 nan 8.370 nan 0.000 0.428 246 L N 0.847 121.961 121.223 -0.181 0.000 2.434 246 L HA 0.666 5.006 4.340 0.000 0.000 0.260 246 L C -0.668 176.164 176.870 -0.064 0.000 0.983 246 L CA -0.650 54.088 54.840 -0.169 0.000 0.820 246 L CB 2.662 44.718 42.059 -0.004 0.000 1.361 246 L HN 0.339 nan 8.230 nan 0.000 0.410 247 T N 1.257 115.707 114.554 -0.174 0.000 2.848 247 T HA 0.651 5.001 4.350 0.000 0.000 0.285 247 T C -0.994 173.563 174.700 -0.238 0.000 0.995 247 T CA -0.409 61.666 62.100 -0.042 0.000 0.970 247 T CB 1.210 70.052 68.868 -0.043 0.000 0.976 247 T HN 0.108 nan 8.240 nan 0.000 0.441 248 F N 1.251 121.328 119.950 0.211 0.000 2.508 248 F HA 0.455 4.982 4.527 0.000 0.000 0.325 248 F C 0.429 176.340 175.800 0.185 0.000 1.090 248 F CA -1.014 57.093 58.000 0.179 0.000 0.945 248 F CB 1.474 40.581 39.000 0.178 0.000 1.156 248 F HN 0.370 nan 8.300 nan 0.000 0.463 249 D N 1.641 122.224 120.400 0.305 0.000 2.255 249 D HA 0.212 4.852 4.640 0.000 0.000 0.249 249 D C -0.871 175.613 176.300 0.307 0.000 1.078 249 D CA 0.140 54.269 54.000 0.215 0.000 0.896 249 D CB 1.077 41.938 40.800 0.102 0.000 1.194 249 D HN 0.403 nan 8.370 nan 0.000 0.429 250 Y N -0.517 119.920 120.300 0.229 0.000 2.549 250 Y HA 0.719 5.269 4.550 0.000 0.000 0.339 250 Y C -1.278 174.704 175.900 0.136 0.000 1.053 250 Y CA -1.225 56.989 58.100 0.189 0.000 1.105 250 Y CB 1.120 39.759 38.460 0.298 0.000 1.258 250 Y HN 0.039 nan 8.280 nan 0.000 0.478 251 V N 2.964 123.061 119.914 0.304 0.000 2.462 251 V HA 0.704 4.824 4.120 0.000 0.000 0.288 251 V C -0.452 175.748 176.094 0.176 0.000 1.020 251 V CA -0.743 61.654 62.300 0.162 0.000 0.857 251 V CB 0.887 32.746 31.823 0.060 0.000 1.013 251 V HN 1.125 nan 8.190 nan 0.000 0.431 252 A N 4.912 127.869 122.820 0.229 0.000 2.274 252 A HA 0.826 5.147 4.320 0.000 0.000 0.309 252 A C -0.527 176.970 177.584 -0.146 0.000 1.226 252 A CA -0.414 51.640 52.037 0.027 0.000 0.853 252 A CB 1.036 20.033 19.000 -0.006 0.000 1.146 252 A HN 0.703 nan 8.150 nan 0.000 0.518 253 V N 3.211 122.941 119.914 -0.306 0.000 2.409 253 V HA 0.382 4.502 4.120 0.000 0.000 0.291 253 V C -0.002 175.635 176.094 -0.761 0.000 1.020 253 V CA -0.519 61.489 62.300 -0.488 0.000 0.848 253 V CB 1.448 33.007 31.823 -0.441 0.000 0.990 253 V HN 0.966 nan 8.190 nan 0.000 0.430 254 E N 4.274 123.980 120.200 -0.824 0.000 2.145 254 E HA 0.521 4.871 4.350 0.000 0.000 0.270 254 E C -1.624 174.634 176.600 -0.569 0.000 0.906 254 E CA -0.538 55.430 56.400 -0.721 0.000 0.761 254 E CB 1.140 30.366 29.700 -0.790 0.000 1.116 254 E HN 0.488 nan 8.360 nan 0.000 0.408 255 F N 3.036 122.904 119.950 -0.137 0.000 2.397 255 F HA 0.241 4.769 4.527 0.000 0.000 0.331 255 F C 0.981 176.753 175.800 -0.047 0.000 1.090 255 F CA -0.660 57.301 58.000 -0.065 0.000 1.065 255 F CB 0.959 39.933 39.000 -0.044 0.000 1.184 255 F HN 0.632 nan 8.300 nan 0.000 0.499 256 N N 2.069 120.872 118.700 0.171 0.000 2.746 256 N HA -0.244 4.496 4.740 0.000 0.000 0.250 256 N C -1.297 174.245 175.510 0.053 0.000 1.055 256 N CA 0.311 53.421 53.050 0.100 0.000 0.699 256 N CB -0.854 37.688 38.487 0.091 0.000 0.919 256 N HN 0.679 nan 8.380 nan 0.000 0.548 257 N N 0.000 118.723 118.700 0.039 0.000 1.763 257 N HA 0.000 4.740 4.740 0.000 0.000 0.220 257 N CA 0.000 53.068 53.050 0.031 0.000 0.885 257 N CB 0.000 38.504 38.487 0.029 0.000 1.341 257 N HN 0.000 nan 8.380 nan 0.000 0.667