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 1hor_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRLIPLTTAE QVGKWAARHI VNRINAFKPT ADRPFVLGLP TGGTPMTTYK DATA SEQUENCE ALVEMHKAGQ VSFKHVVTFN MDEYVGLPKE HPESYYSFMH RNFFDHVDIP DATA SEQUENCE AENINLLNGN APDIDAECRQ YEEKIRSYGK IHLFMGGVGN DGHIAFNEPA DATA SEQUENCE SSLASRTRIK TLTHDTRVAN SRFFDNDVNQ VPKYALTVGV GTLLDAEEVM DATA SEQUENCE ILVLGSQKAL ALQAAVEGCV NHMWTISCLQ LHPKAIMVCD EPSTMELKVK DATA SEQUENCE TLRYFNELEA ENIKGL 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 0.000 176.386 176.300 0.143 0.000 1.140 1 M CA 0.000 55.376 55.300 0.127 0.000 0.988 1 M CB 0.000 32.661 32.600 0.101 0.000 1.302 2 R N 2.698 123.217 120.500 0.032 0.000 2.393 2 R HA 0.771 5.111 4.340 0.000 0.000 0.310 2 R C -1.425 174.694 176.300 -0.301 0.000 0.968 2 R CA -0.704 55.375 56.100 -0.036 0.000 0.867 2 R CB 2.113 32.411 30.300 -0.002 0.000 1.124 2 R HN 0.701 nan 8.270 nan 0.000 0.450 3 L N 4.486 125.349 121.223 -0.601 0.000 2.381 3 L HA 0.482 4.822 4.340 0.000 0.000 0.274 3 L C -1.104 175.428 176.870 -0.563 0.000 0.988 3 L CA -0.776 53.598 54.840 -0.777 0.000 0.824 3 L CB 1.381 42.590 42.059 -1.417 0.000 1.263 3 L HN 0.531 nan 8.230 nan 0.000 0.410 4 I N 6.895 127.149 120.570 -0.527 0.000 2.310 4 I HA 0.306 4.476 4.170 0.000 0.000 0.287 4 I C -2.183 173.689 176.117 -0.409 0.000 1.073 4 I CA -2.273 58.697 61.300 -0.550 0.000 1.216 4 I CB 0.684 38.067 38.000 -1.028 0.000 1.415 4 I HN 0.423 nan 8.210 nan 0.000 0.480 5 P HA 0.324 nan 4.420 nan 0.000 0.277 5 P C -0.545 176.665 177.300 -0.151 0.000 1.354 5 P CA 0.002 63.000 63.100 -0.171 0.000 0.891 5 P CB 0.923 32.575 31.700 -0.079 0.000 1.058 6 L N 2.539 123.668 121.223 -0.156 0.000 2.331 6 L HA 0.435 4.775 4.340 0.000 0.000 0.268 6 L C 1.784 178.615 176.870 -0.065 0.000 1.015 6 L CA -0.569 54.206 54.840 -0.108 0.000 0.807 6 L CB 1.068 43.056 42.059 -0.118 0.000 1.293 6 L HN 0.125 nan 8.230 nan 0.000 0.451 7 T N -1.783 112.748 114.554 -0.038 0.000 2.953 7 T HA 0.036 4.386 4.350 0.000 0.000 0.247 7 T C 0.573 175.262 174.700 -0.018 0.000 1.029 7 T CA 0.627 62.712 62.100 -0.024 0.000 1.144 7 T CB 0.207 69.069 68.868 -0.011 0.000 0.870 7 T HN 0.513 nan 8.240 nan 0.000 0.446 8 T N 0.653 115.200 114.554 -0.011 0.000 2.918 8 T HA 0.625 4.975 4.350 0.000 0.000 0.286 8 T C 1.317 176.014 174.700 -0.004 0.000 1.026 8 T CA -0.187 61.910 62.100 -0.004 0.000 1.031 8 T CB 1.720 70.591 68.868 0.005 0.000 1.046 8 T HN 0.107 nan 8.240 nan 0.000 0.479 9 A N 1.189 124.009 122.820 -0.001 0.000 1.940 9 A HA -0.097 4.223 4.320 0.000 0.000 0.219 9 A C 2.084 179.674 177.584 0.009 0.000 1.176 9 A CA 1.773 53.810 52.037 -0.000 0.000 0.631 9 A CB -0.571 18.432 19.000 0.005 0.000 0.814 9 A HN 0.931 nan 8.150 nan 0.000 0.446 10 E N -0.140 120.069 120.200 0.014 0.000 2.085 10 E HA -0.273 4.077 4.350 0.000 0.000 0.194 10 E C 2.108 178.728 176.600 0.034 0.000 0.994 10 E CA 1.620 58.033 56.400 0.021 0.000 0.801 10 E CB -0.198 29.514 29.700 0.020 0.000 0.743 10 E HN 0.789 nan 8.360 nan 0.000 0.453 11 Q N -0.074 119.746 119.800 0.035 0.000 2.079 11 Q HA -0.117 4.223 4.340 0.000 0.000 0.200 11 Q C 2.392 178.445 176.000 0.087 0.000 0.974 11 Q CA 1.423 57.261 55.803 0.058 0.000 0.840 11 Q CB 0.100 28.861 28.738 0.039 0.000 0.898 11 Q HN 0.197 nan 8.270 nan 0.000 0.430 12 V N 0.448 120.388 119.914 0.043 0.000 2.295 12 V HA -0.233 3.888 4.120 0.000 0.000 0.246 12 V C 2.247 178.394 176.094 0.088 0.000 1.049 12 V CA 2.090 64.416 62.300 0.043 0.000 1.024 12 V CB -1.186 30.627 31.823 -0.017 0.000 0.648 12 V HN 0.543 nan 8.190 nan 0.000 0.447 13 G N -0.517 108.310 108.800 0.045 0.000 2.418 13 G HA2 -0.255 3.706 3.960 0.000 0.000 0.217 13 G HA3 -0.255 3.706 3.960 0.000 0.000 0.217 13 G C 1.667 176.603 174.900 0.060 0.000 1.158 13 G CA 0.934 46.050 45.100 0.025 0.000 0.771 13 G HN 0.473 nan 8.290 nan 0.000 0.545 14 K N -0.897 119.551 120.400 0.079 0.000 2.026 14 K HA -0.136 4.184 4.320 0.000 0.000 0.208 14 K C 2.135 178.796 176.600 0.101 0.000 1.048 14 K CA 1.272 57.605 56.287 0.076 0.000 0.929 14 K CB -0.284 32.261 32.500 0.074 0.000 0.713 14 K HN 0.467 nan 8.250 nan 0.000 0.439 15 W N 1.184 122.479 121.300 -0.009 0.000 2.354 15 W HA -0.231 4.429 4.660 0.001 0.000 0.315 15 W C 2.304 178.830 176.519 0.013 0.000 1.206 15 W CA 2.251 59.595 57.345 -0.003 0.000 1.290 15 W CB -0.300 29.144 29.460 -0.026 0.000 1.152 15 W HN 0.108 nan 8.180 nan 0.000 0.489 16 A N 0.417 123.476 122.820 0.399 0.000 1.908 16 A HA -0.141 4.179 4.320 0.000 0.000 0.218 16 A C 2.010 179.650 177.584 0.094 0.000 1.181 16 A CA 2.621 54.823 52.037 0.275 0.000 0.627 16 A CB -1.536 17.562 19.000 0.162 0.000 0.818 16 A HN 0.402 nan 8.150 nan 0.000 0.445 17 A N -0.513 122.330 122.820 0.039 0.000 1.898 17 A HA -0.133 4.187 4.320 0.000 0.000 0.216 17 A C 2.255 179.825 177.584 -0.024 0.000 1.181 17 A CA 1.635 53.681 52.037 0.013 0.000 0.620 17 A CB -0.480 18.535 19.000 0.024 0.000 0.819 17 A HN 0.558 nan 8.150 nan 0.000 0.442 18 R N -1.328 119.122 120.500 -0.083 0.000 2.096 18 R HA -0.185 4.155 4.340 0.000 0.000 0.235 18 R C 2.205 178.382 176.300 -0.206 0.000 1.127 18 R CA 1.583 57.591 56.100 -0.153 0.000 0.968 18 R CB -0.522 29.649 30.300 -0.216 0.000 0.861 18 R HN 0.785 nan 8.270 nan 0.000 0.440 19 H N 0.473 119.323 119.070 -0.367 0.000 2.321 19 H HA -0.100 4.456 4.556 0.000 0.000 0.300 19 H C 2.099 177.328 175.328 -0.164 0.000 1.087 19 H CA 2.078 57.916 56.048 -0.351 0.000 1.319 19 H CB -0.002 29.510 29.762 -0.416 0.000 1.379 19 H HN 0.223 nan 8.280 nan 0.000 0.501 20 I N 0.265 120.793 120.570 -0.070 0.000 2.163 20 I HA -0.272 3.898 4.170 0.000 0.000 0.243 20 I C 2.709 178.698 176.117 -0.213 0.000 1.085 20 I CA 0.990 62.239 61.300 -0.084 0.000 1.347 20 I CB -0.252 37.769 38.000 0.035 0.000 1.044 20 I HN 0.092 nan 8.210 nan 0.000 0.408 21 V N 1.256 121.072 119.914 -0.164 0.000 2.287 21 V HA -0.328 3.792 4.120 0.000 0.000 0.248 21 V C 1.977 177.923 176.094 -0.246 0.000 1.053 21 V CA 2.493 64.674 62.300 -0.198 0.000 1.027 21 V CB -1.046 30.703 31.823 -0.124 0.000 0.646 21 V HN 0.496 nan 8.190 nan 0.000 0.447 22 N N -0.413 118.140 118.700 -0.245 0.000 2.120 22 N HA -0.170 4.570 4.740 0.000 0.000 0.188 22 N C 2.047 177.407 175.510 -0.251 0.000 1.024 22 N CA 0.989 53.899 53.050 -0.232 0.000 0.852 22 N CB -0.154 38.191 38.487 -0.237 0.000 1.003 22 N HN 0.326 nan 8.380 nan 0.000 0.424 23 R N 1.092 121.393 120.500 -0.332 0.000 2.073 23 R HA -0.030 4.311 4.340 0.000 0.000 0.234 23 R C 2.213 178.269 176.300 -0.407 0.000 1.134 23 R CA 0.866 56.800 56.100 -0.276 0.000 0.952 23 R CB -0.928 29.249 30.300 -0.206 0.000 0.850 23 R HN 0.361 nan 8.270 nan 0.000 0.433 24 I N 1.487 121.615 120.570 -0.736 0.000 2.113 24 I HA -0.312 3.858 4.170 0.000 0.000 0.238 24 I C 1.850 177.778 176.117 -0.315 0.000 1.070 24 I CA 1.352 62.139 61.300 -0.856 0.000 1.332 24 I CB -0.476 37.062 38.000 -0.771 0.000 1.044 24 I HN 0.129 nan 8.210 nan 0.000 0.402 25 N N 1.156 119.706 118.700 -0.250 0.000 2.149 25 N HA -0.160 4.580 4.740 0.000 0.000 0.188 25 N C 1.792 177.258 175.510 -0.072 0.000 1.019 25 N CA 1.682 54.650 53.050 -0.137 0.000 0.857 25 N CB -0.447 37.958 38.487 -0.136 0.000 0.997 25 N HN 0.391 nan 8.380 nan 0.000 0.426 26 A N -0.256 122.523 122.820 -0.068 0.000 1.969 26 A HA -0.062 4.258 4.320 0.000 0.000 0.218 26 A C 2.048 179.656 177.584 0.039 0.000 1.169 26 A CA 0.656 52.680 52.037 -0.020 0.000 0.635 26 A CB -0.720 18.268 19.000 -0.020 0.000 0.810 26 A HN 0.309 nan 8.150 nan 0.000 0.445 27 F N -0.200 119.696 119.950 -0.089 0.000 2.234 27 F HA 0.072 4.599 4.527 0.000 0.000 0.296 27 F C 0.477 176.257 175.800 -0.033 0.000 1.089 27 F CA 1.263 59.242 58.000 -0.036 0.000 1.343 27 F CB 0.248 39.275 39.000 0.044 0.000 1.040 27 F HN 0.062 nan 8.300 nan 0.000 0.498 28 K N 1.186 121.658 120.400 0.120 0.000 3.898 28 K HA -0.132 4.188 4.320 0.000 0.000 0.282 28 K C -2.530 174.145 176.600 0.125 0.000 1.014 28 K CA 0.523 56.838 56.287 0.047 0.000 0.848 28 K CB -2.188 30.279 32.500 -0.054 0.000 1.469 28 K HN 0.274 nan 8.250 nan 0.000 0.446 29 P HA 0.025 nan 4.420 nan 0.000 0.268 29 P C 0.218 177.626 177.300 0.180 0.000 1.205 29 P CA 0.341 63.674 63.100 0.387 0.000 0.771 29 P CB 0.855 32.789 31.700 0.389 0.000 0.858 30 T N -1.955 112.617 114.554 0.031 0.000 2.858 30 T HA 0.587 4.937 4.350 0.000 0.000 0.285 30 T C 1.252 175.649 174.700 -0.505 0.000 1.052 30 T CA -0.241 61.693 62.100 -0.276 0.000 1.009 30 T CB 1.124 69.911 68.868 -0.136 0.000 1.241 30 T HN 0.231 nan 8.240 nan 0.000 0.542 31 A N 0.339 122.749 122.820 -0.682 0.000 1.933 31 A HA -0.037 4.283 4.320 0.000 0.000 0.218 31 A C 1.820 179.363 177.584 -0.068 0.000 1.175 31 A CA 1.774 53.606 52.037 -0.341 0.000 0.628 31 A CB -1.048 17.853 19.000 -0.166 0.000 0.814 31 A HN 0.850 nan 8.150 nan 0.000 0.444 32 D N -0.783 119.586 120.400 -0.051 0.000 2.194 32 D HA -0.002 4.638 4.640 0.000 0.000 0.204 32 D C 0.462 176.814 176.300 0.086 0.000 0.964 32 D CA 0.747 54.760 54.000 0.022 0.000 0.846 32 D CB 0.045 40.847 40.800 0.004 0.000 0.962 32 D HN 0.140 nan 8.370 nan 0.000 0.490 33 R N 1.167 121.727 120.500 0.101 0.000 2.443 33 R HA 0.312 4.652 4.340 0.000 0.000 0.287 33 R C -2.546 173.960 176.300 0.343 0.000 1.425 33 R CA -1.615 54.621 56.100 0.226 0.000 1.300 33 R CB 1.744 32.144 30.300 0.166 0.000 1.129 33 R HN 0.144 nan 8.270 nan 0.000 0.577 34 P HA 0.216 nan 4.420 nan 0.000 0.278 34 P C -0.668 176.757 177.300 0.209 0.000 1.258 34 P CA -0.575 62.691 63.100 0.277 0.000 0.811 34 P CB 0.922 32.735 31.700 0.188 0.000 1.063 35 F N 1.483 121.379 119.950 -0.089 0.000 2.411 35 F HA 0.282 4.809 4.527 0.000 0.000 0.355 35 F C -0.479 175.271 175.800 -0.084 0.000 1.117 35 F CA -0.430 57.320 58.000 -0.416 0.000 1.139 35 F CB 0.656 39.367 39.000 -0.481 0.000 1.120 35 F HN -0.048 nan 8.300 nan 0.000 0.493 36 V N 8.036 127.784 119.914 -0.277 0.000 2.406 36 V HA 0.282 4.403 4.120 0.000 0.000 0.272 36 V C -0.083 175.820 176.094 -0.318 0.000 1.043 36 V CA -0.684 61.468 62.300 -0.246 0.000 0.915 36 V CB 1.158 32.802 31.823 -0.298 0.000 0.988 36 V HN 0.674 nan 8.190 nan 0.000 0.466 37 L N 4.016 125.199 121.223 -0.068 0.000 2.341 37 L HA 0.783 5.124 4.340 0.000 0.000 0.278 37 L C 0.542 177.311 176.870 -0.169 0.000 1.005 37 L CA -0.357 54.477 54.840 -0.011 0.000 0.818 37 L CB 1.816 44.014 42.059 0.231 0.000 1.259 37 L HN 0.790 nan 8.230 nan 0.000 0.418 38 G N 5.002 113.540 108.800 -0.436 0.000 2.348 38 G HA2 0.646 4.606 3.960 0.000 0.000 0.312 38 G HA3 0.646 4.606 3.960 0.000 0.000 0.312 38 G C -1.065 173.679 174.900 -0.261 0.000 1.126 38 G CA -0.412 44.098 45.100 -0.983 0.000 0.865 38 G HN 0.461 nan 8.290 nan 0.000 0.474 39 L N 3.172 124.381 121.223 -0.024 0.000 2.409 39 L HA 0.594 4.934 4.340 0.000 0.000 0.262 39 L C -2.302 174.655 176.870 0.144 0.000 0.992 39 L CA -1.982 52.922 54.840 0.107 0.000 0.817 39 L CB 3.449 45.557 42.059 0.082 0.000 1.350 39 L HN 0.391 nan 8.230 nan 0.000 0.411 40 P HA 0.502 nan 4.420 nan 0.000 0.290 40 P C -1.380 175.797 177.300 -0.205 0.000 1.302 40 P CA -0.437 62.606 63.100 -0.095 0.000 0.893 40 P CB 2.381 34.011 31.700 -0.117 0.000 1.272 41 T N -4.441 109.780 114.554 -0.554 0.000 2.888 41 T HA 0.818 5.168 4.350 0.000 0.000 0.288 41 T C 0.183 174.345 174.700 -0.898 0.000 1.063 41 T CA -0.297 61.166 62.100 -1.060 0.000 1.010 41 T CB 1.078 68.908 68.868 -1.730 0.000 1.214 41 T HN 0.870 nan 8.240 nan 0.000 0.533 42 G N -0.749 107.385 108.800 -1.110 0.000 2.373 42 G HA2 0.336 4.297 3.960 0.000 0.000 0.634 42 G HA3 0.336 4.297 3.960 0.000 0.000 0.634 42 G C 0.487 175.315 174.900 -0.120 0.000 1.267 42 G CA -0.011 44.802 45.100 -0.477 0.000 1.008 42 G HN 1.412 nan 8.290 nan 0.000 0.497 43 G N -1.389 107.474 108.800 0.105 0.000 2.539 43 G HA2 0.256 4.216 3.960 0.000 0.000 0.215 43 G HA3 0.256 4.216 3.960 0.000 0.000 0.215 43 G C 1.747 176.720 174.900 0.121 0.000 1.141 43 G CA 2.236 47.462 45.100 0.209 0.000 0.806 43 G HN 1.162 nan 8.290 nan 0.000 0.533 44 T N 2.254 116.841 114.554 0.054 0.000 2.684 44 T HA -0.095 4.256 4.350 0.000 0.000 0.267 44 T C 0.155 174.833 174.700 -0.036 0.000 1.036 44 T CA 1.567 63.669 62.100 0.003 0.000 1.148 44 T CB -0.801 68.048 68.868 -0.031 0.000 0.863 44 T HN 0.348 nan 8.240 nan 0.000 0.436 45 P HA 0.147 nan 4.420 nan 0.000 0.249 45 P C 1.383 178.579 177.300 -0.174 0.000 1.229 45 P CA 0.381 63.347 63.100 -0.224 0.000 0.788 45 P CB -0.141 31.328 31.700 -0.385 0.000 1.072 46 M N 0.803 120.432 119.600 0.050 0.000 2.089 46 M HA -0.128 4.352 4.480 0.000 0.000 0.257 46 M C 2.137 178.460 176.300 0.037 0.000 1.071 46 M CA 2.625 57.991 55.300 0.111 0.000 1.096 46 M CB -2.244 30.429 32.600 0.121 0.000 1.330 46 M HN 0.136 nan 8.290 nan 0.000 0.403 47 T N -3.035 111.518 114.554 -0.002 0.000 2.867 47 T HA -0.088 4.262 4.350 0.000 0.000 0.268 47 T C 1.756 176.438 174.700 -0.029 0.000 1.057 47 T CA 1.874 63.972 62.100 -0.004 0.000 1.136 47 T CB -0.864 68.005 68.868 0.001 0.000 0.874 47 T HN 0.307 nan 8.240 nan 0.000 0.466 48 T N 0.965 115.452 114.554 -0.111 0.000 2.737 48 T HA -0.018 4.332 4.350 0.000 0.000 0.265 48 T C 1.570 176.175 174.700 -0.158 0.000 1.038 48 T CA 1.217 63.215 62.100 -0.170 0.000 1.144 48 T CB -0.543 68.138 68.868 -0.310 0.000 0.866 48 T HN 0.384 nan 8.240 nan 0.000 0.434 49 Y N 1.831 122.076 120.300 -0.093 0.000 2.181 49 Y HA -0.030 4.520 4.550 0.000 0.000 0.288 49 Y C 2.392 178.283 175.900 -0.015 0.000 1.146 49 Y CA 0.402 58.431 58.100 -0.118 0.000 1.164 49 Y CB -0.437 37.936 38.460 -0.144 0.000 0.982 49 Y HN 0.191 nan 8.280 nan 0.000 0.515 50 K N -0.401 120.070 120.400 0.118 0.000 2.026 50 K HA -0.142 4.178 4.320 0.000 0.000 0.208 50 K C 2.405 179.043 176.600 0.063 0.000 1.048 50 K CA 1.170 57.490 56.287 0.055 0.000 0.929 50 K CB -0.405 32.107 32.500 0.020 0.000 0.713 50 K HN 0.243 nan 8.250 nan 0.000 0.439 51 A N 1.693 124.547 122.820 0.057 0.000 1.877 51 A HA -0.161 4.160 4.320 0.000 0.000 0.216 51 A C 2.179 179.825 177.584 0.104 0.000 1.186 51 A CA 1.295 53.368 52.037 0.059 0.000 0.620 51 A CB -0.765 18.258 19.000 0.039 0.000 0.822 51 A HN 0.169 nan 8.150 nan 0.000 0.443 52 L N -0.473 120.838 121.223 0.147 0.000 2.012 52 L HA -0.207 4.133 4.340 0.000 0.000 0.210 52 L C 2.594 179.659 176.870 0.326 0.000 1.073 52 L CA 1.449 56.447 54.840 0.264 0.000 0.748 52 L CB -0.506 41.751 42.059 0.331 0.000 0.891 52 L HN 0.281 nan 8.230 nan 0.000 0.431 53 V N -0.247 119.833 119.914 0.276 0.000 2.332 53 V HA -0.300 3.820 4.120 0.000 0.000 0.248 53 V C 2.327 178.526 176.094 0.174 0.000 1.055 53 V CA 1.893 64.327 62.300 0.224 0.000 1.038 53 V CB -0.513 31.364 31.823 0.090 0.000 0.651 53 V HN 0.479 nan 8.190 nan 0.000 0.450 54 E N -0.333 119.935 120.200 0.113 0.000 2.031 54 E HA -0.245 4.105 4.350 0.000 0.000 0.193 54 E C 2.245 178.892 176.600 0.079 0.000 0.994 54 E CA 1.639 58.081 56.400 0.070 0.000 0.800 54 E CB -0.263 29.464 29.700 0.045 0.000 0.752 54 E HN 0.516 nan 8.360 nan 0.000 0.447 55 M N -0.006 119.659 119.600 0.107 0.000 2.149 55 M HA -0.187 4.293 4.480 0.000 0.000 0.261 55 M C 2.428 178.799 176.300 0.119 0.000 1.064 55 M CA 1.315 56.671 55.300 0.093 0.000 1.102 55 M CB -0.383 32.273 32.600 0.094 0.000 1.369 55 M HN 0.273 nan 8.290 nan 0.000 0.408 56 H N 0.818 119.963 119.070 0.124 0.000 2.326 56 H HA -0.106 4.450 4.556 0.000 0.000 0.301 56 H C 1.775 177.146 175.328 0.071 0.000 1.081 56 H CA 1.515 57.642 56.048 0.131 0.000 1.334 56 H CB 0.163 30.082 29.762 0.261 0.000 1.385 56 H HN 0.305 nan 8.280 nan 0.000 0.504 57 K N 0.288 120.644 120.400 -0.073 0.000 2.147 57 K HA -0.056 4.264 4.320 0.000 0.000 0.205 57 K C 2.090 178.619 176.600 -0.118 0.000 1.049 57 K CA 0.900 57.106 56.287 -0.136 0.000 0.936 57 K CB 0.008 32.494 32.500 -0.022 0.000 0.722 57 K HN 0.251 nan 8.250 nan 0.000 0.446 58 A N 0.433 123.214 122.820 -0.065 0.000 2.235 58 A HA 0.138 4.458 4.320 0.000 0.000 0.208 58 A C 1.331 178.873 177.584 -0.070 0.000 1.172 58 A CA 0.840 52.846 52.037 -0.052 0.000 0.786 58 A CB -0.471 18.515 19.000 -0.024 0.000 0.804 58 A HN 0.426 nan 8.150 nan 0.000 0.479 59 G N -1.048 107.684 108.800 -0.113 0.000 2.147 59 G HA2 -0.313 3.647 3.960 0.000 0.000 0.244 59 G HA3 -0.313 3.647 3.960 0.000 0.000 0.244 59 G C 0.625 175.487 174.900 -0.063 0.000 1.005 59 G CA 0.613 45.650 45.100 -0.106 0.000 0.713 59 G HN 0.589 nan 8.290 nan 0.000 0.515 60 Q N -1.142 118.633 119.800 -0.042 0.000 2.331 60 Q HA 0.328 4.668 4.340 0.000 0.000 0.203 60 Q C 0.941 176.907 176.000 -0.057 0.000 0.944 60 Q CA 1.444 57.223 55.803 -0.039 0.000 0.892 60 Q CB 0.609 29.332 28.738 -0.025 0.000 0.983 60 Q HN 0.917 nan 8.270 nan 0.000 0.482 61 V N -2.896 116.996 119.914 -0.036 0.000 3.120 61 V HA 0.586 4.707 4.120 0.000 0.000 0.303 61 V C -0.921 175.134 176.094 -0.064 0.000 1.238 61 V CA -1.142 61.071 62.300 -0.145 0.000 1.008 61 V CB 1.970 33.609 31.823 -0.307 0.000 1.064 61 V HN -0.117 nan 8.190 nan 0.000 0.434 62 S N 0.330 115.880 115.700 -0.251 0.000 2.536 62 S HA 0.804 5.274 4.470 0.000 0.000 0.287 62 S C -0.838 173.497 174.600 -0.442 0.000 1.101 62 S CA -0.417 57.701 58.200 -0.137 0.000 0.950 62 S CB 1.455 64.631 63.200 -0.041 0.000 1.056 62 S HN 0.599 nan 8.310 nan 0.000 0.481 63 F N 2.345 122.239 119.950 -0.094 0.000 2.639 63 F HA 0.432 4.959 4.527 0.000 0.000 0.302 63 F C 1.757 177.500 175.800 -0.094 0.000 1.097 63 F CA -0.449 57.506 58.000 -0.076 0.000 1.294 63 F CB 0.328 39.267 39.000 -0.102 0.000 1.027 63 F HN 0.451 nan 8.300 nan 0.000 0.550 64 K N 0.136 120.502 120.400 -0.057 0.000 2.281 64 K HA -0.123 4.197 4.320 0.000 0.000 0.203 64 K C 0.359 176.790 176.600 -0.282 0.000 1.046 64 K CA 1.575 57.732 56.287 -0.216 0.000 0.938 64 K CB -0.461 31.814 32.500 -0.375 0.000 0.737 64 K HN 0.436 nan 8.250 nan 0.000 0.458 65 H N -1.722 117.390 119.070 0.070 0.000 2.637 65 H HA 0.285 4.841 4.556 0.000 0.000 0.245 65 H C -1.272 174.125 175.328 0.114 0.000 1.190 65 H CA -0.703 55.398 56.048 0.089 0.000 0.934 65 H CB 0.894 30.714 29.762 0.095 0.000 1.950 65 H HN -0.207 nan 8.280 nan 0.000 0.614 66 V N 1.831 121.872 119.914 0.212 0.000 2.459 66 V HA 0.265 4.385 4.120 0.000 0.000 0.295 66 V C -0.029 176.140 176.094 0.125 0.000 1.029 66 V CA -0.845 61.596 62.300 0.235 0.000 0.874 66 V CB 2.236 34.280 31.823 0.369 0.000 0.985 66 V HN 0.039 nan 8.190 nan 0.000 0.438 67 V N 4.095 124.020 119.914 0.019 0.000 2.435 67 V HA 0.629 4.749 4.120 0.000 0.000 0.290 67 V C 0.316 176.327 176.094 -0.139 0.000 1.030 67 V CA -0.332 61.860 62.300 -0.180 0.000 0.881 67 V CB 2.124 33.648 31.823 -0.500 0.000 0.983 67 V HN 1.055 nan 8.190 nan 0.000 0.445 68 T N 1.373 115.800 114.554 -0.211 0.000 2.885 68 T HA 0.810 5.160 4.350 0.000 0.000 0.285 68 T C -1.051 173.447 174.700 -0.338 0.000 1.019 68 T CA -0.547 61.489 62.100 -0.107 0.000 1.010 68 T CB 1.606 70.549 68.868 0.124 0.000 1.022 68 T HN 0.203 nan 8.240 nan 0.000 0.466 69 F N 1.086 120.977 119.950 -0.097 0.000 2.557 69 F HA 0.489 5.017 4.527 0.000 0.000 0.316 69 F C 0.090 175.925 175.800 0.058 0.000 1.141 69 F CA -0.914 57.063 58.000 -0.038 0.000 0.922 69 F CB 2.209 41.076 39.000 -0.221 0.000 1.194 69 F HN 0.559 nan 8.300 nan 0.000 0.443 70 N N 2.468 121.410 118.700 0.404 0.000 2.509 70 N HA 0.402 5.142 4.740 0.000 0.000 0.287 70 N C 0.956 176.708 175.510 0.403 0.000 1.121 70 N CA -0.451 52.792 53.050 0.322 0.000 0.977 70 N CB 1.224 39.856 38.487 0.242 0.000 1.167 70 N HN 0.624 nan 8.380 nan 0.000 0.476 71 M N 0.161 119.954 119.600 0.322 0.000 2.108 71 M HA -0.124 4.356 4.480 0.000 0.000 0.261 71 M C -0.338 176.021 176.300 0.098 0.000 1.066 71 M CA 1.686 57.128 55.300 0.238 0.000 1.107 71 M CB -0.485 32.128 32.600 0.021 0.000 1.356 71 M HN 0.663 nan 8.290 nan 0.000 0.406 72 D N -2.280 118.145 120.400 0.042 0.000 2.768 72 D HA 0.564 5.204 4.640 0.000 0.000 0.327 72 D C -1.092 175.343 176.300 0.226 0.000 1.302 72 D CA -0.833 53.211 54.000 0.074 0.000 0.897 72 D CB 1.045 41.842 40.800 -0.005 0.000 1.420 72 D HN -0.078 nan 8.370 nan 0.000 0.494 73 E N -1.407 118.903 120.200 0.183 0.000 2.422 73 E HA 0.334 4.684 4.350 0.000 0.000 0.289 73 E C -1.966 174.612 176.600 -0.037 0.000 0.985 73 E CA -0.623 55.824 56.400 0.079 0.000 0.812 73 E CB 0.718 30.484 29.700 0.110 0.000 1.226 73 E HN 0.395 nan 8.360 nan 0.000 0.419 74 Y N 1.325 121.543 120.300 -0.137 0.000 2.480 74 Y HA 0.282 4.832 4.550 0.000 0.000 0.338 74 Y C 0.480 176.353 175.900 -0.045 0.000 1.220 74 Y CA -0.036 57.993 58.100 -0.117 0.000 1.430 74 Y CB 0.728 39.067 38.460 -0.202 0.000 1.311 74 Y HN 0.286 nan 8.280 nan 0.000 0.575 75 V N 2.420 122.439 119.914 0.175 0.000 2.465 75 V HA 0.445 4.565 4.120 0.000 0.000 0.279 75 V C 0.826 176.963 176.094 0.071 0.000 1.045 75 V CA 0.491 62.853 62.300 0.103 0.000 0.938 75 V CB 0.730 32.616 31.823 0.105 0.000 0.986 75 V HN 1.047 nan 8.190 nan 0.000 0.467 76 G N 4.354 113.176 108.800 0.036 0.000 2.225 76 G HA2 -0.219 3.741 3.960 0.000 0.000 0.254 76 G HA3 -0.219 3.741 3.960 0.000 0.000 0.254 76 G C 0.168 175.059 174.900 -0.014 0.000 0.988 76 G CA 0.143 45.248 45.100 0.009 0.000 0.625 76 G HN 0.552 nan 8.290 nan 0.000 0.527 77 L N 2.037 123.251 121.223 -0.014 0.000 2.349 77 L HA 0.401 4.741 4.340 0.000 0.000 0.275 77 L C -1.719 175.164 176.870 0.022 0.000 1.115 77 L CA -1.788 53.023 54.840 -0.047 0.000 0.820 77 L CB 1.200 43.218 42.059 -0.069 0.000 1.135 77 L HN -0.066 nan 8.230 nan 0.000 0.445 78 P HA 0.063 nan 4.420 nan 0.000 0.271 78 P C 0.077 177.442 177.300 0.108 0.000 1.216 78 P CA -0.212 62.933 63.100 0.074 0.000 0.776 78 P CB 0.742 32.505 31.700 0.104 0.000 0.881 79 K N 2.167 122.579 120.400 0.020 0.000 2.034 79 K HA -0.220 4.100 4.320 0.000 0.000 0.214 79 K C 1.250 177.903 176.600 0.089 0.000 1.051 79 K CA 1.536 57.786 56.287 -0.061 0.000 0.931 79 K CB -0.050 32.246 32.500 -0.339 0.000 0.715 79 K HN 0.453 nan 8.250 nan 0.000 0.446 80 E N 0.279 120.520 120.200 0.069 0.000 2.516 80 E HA -0.103 4.247 4.350 0.000 0.000 0.199 80 E C 0.200 176.896 176.600 0.160 0.000 1.069 80 E CA 0.262 56.742 56.400 0.134 0.000 0.876 80 E CB -0.322 29.417 29.700 0.064 0.000 0.843 80 E HN 0.338 nan 8.360 nan 0.000 0.530 81 H N 2.449 121.585 119.070 0.110 0.000 2.929 81 H HA 0.004 4.560 4.556 0.000 0.000 0.317 81 H C -1.456 173.949 175.328 0.128 0.000 1.031 81 H CA -1.329 54.782 56.048 0.105 0.000 1.466 81 H CB 1.366 31.196 29.762 0.112 0.000 1.482 81 H HN -0.139 nan 8.280 nan 0.000 0.561 82 P HA -0.172 nan 4.420 nan 0.000 0.218 82 P C 0.461 177.839 177.300 0.131 0.000 1.146 82 P CA 1.190 64.266 63.100 -0.041 0.000 0.813 82 P CB 0.476 32.082 31.700 -0.156 0.000 0.778 83 E N -0.065 120.331 120.200 0.328 0.000 2.465 83 E HA 0.074 4.424 4.350 0.000 0.000 0.195 83 E C 0.756 177.615 176.600 0.431 0.000 1.028 83 E CA 0.026 56.610 56.400 0.306 0.000 0.899 83 E CB 0.052 29.699 29.700 -0.088 0.000 1.032 83 E HN 0.327 nan 8.360 nan 0.000 0.468 84 S N -0.103 115.874 115.700 0.462 0.000 2.585 84 S HA 0.108 4.578 4.470 0.000 0.000 0.273 84 S C 0.924 175.813 174.600 0.482 0.000 1.339 84 S CA -0.503 57.932 58.200 0.392 0.000 1.028 84 S CB 0.583 64.005 63.200 0.371 0.000 0.906 84 S HN 0.009 nan 8.310 nan 0.000 0.528 85 Y N 0.750 121.243 120.300 0.323 0.000 2.403 85 Y HA -0.069 4.481 4.550 0.000 0.000 0.291 85 Y C 2.055 178.138 175.900 0.306 0.000 1.143 85 Y CA 0.610 58.843 58.100 0.221 0.000 1.257 85 Y CB -1.419 37.077 38.460 0.060 0.000 0.984 85 Y HN 0.951 nan 8.280 nan 0.000 0.550 86 Y N 0.136 120.668 120.300 0.388 0.000 2.163 86 Y HA -0.222 4.328 4.550 0.000 0.000 0.288 86 Y C 2.438 178.594 175.900 0.427 0.000 1.136 86 Y CA 1.859 60.187 58.100 0.379 0.000 1.147 86 Y CB -0.445 38.185 38.460 0.284 0.000 0.987 86 Y HN -0.048 nan 8.280 nan 0.000 0.509 87 S N 0.576 116.517 115.700 0.402 0.000 2.355 87 S HA -0.177 4.293 4.470 0.000 0.000 0.222 87 S C 1.734 176.424 174.600 0.150 0.000 1.031 87 S CA 1.270 59.609 58.200 0.231 0.000 0.993 87 S CB -0.925 62.448 63.200 0.288 0.000 0.859 87 S HN 0.599 nan 8.310 nan 0.000 0.453 88 F N 2.611 122.623 119.950 0.103 0.000 2.065 88 F HA -0.229 4.298 4.527 0.000 0.000 0.298 88 F C 2.198 177.919 175.800 -0.131 0.000 1.112 88 F CA 1.612 59.616 58.000 0.006 0.000 1.212 88 F CB -0.338 38.689 39.000 0.045 0.000 0.975 88 F HN 0.087 nan 8.300 nan 0.000 0.476 89 M N -0.207 119.458 119.600 0.107 0.000 2.080 89 M HA -0.233 4.247 4.480 0.000 0.000 0.260 89 M C 2.242 178.223 176.300 -0.531 0.000 1.068 89 M CA 1.932 57.050 55.300 -0.303 0.000 1.109 89 M CB -1.884 30.589 32.600 -0.212 0.000 1.342 89 M HN 0.294 nan 8.290 nan 0.000 0.405 90 H N -1.046 117.906 119.070 -0.198 0.000 2.299 90 H HA -0.068 4.488 4.556 0.000 0.000 0.302 90 H C 2.319 177.507 175.328 -0.233 0.000 1.078 90 H CA 1.770 57.723 56.048 -0.157 0.000 1.323 90 H CB -0.084 29.543 29.762 -0.224 0.000 1.381 90 H HN 0.133 nan 8.280 nan 0.000 0.498 91 R N 0.564 121.001 120.500 -0.105 0.000 2.083 91 R HA -0.066 4.274 4.340 0.000 0.000 0.237 91 R C 1.617 177.855 176.300 -0.103 0.000 1.137 91 R CA 1.598 57.628 56.100 -0.116 0.000 0.951 91 R CB -0.132 30.085 30.300 -0.137 0.000 0.851 91 R HN 0.399 nan 8.270 nan 0.000 0.434 92 N N -1.576 116.922 118.700 -0.336 0.000 2.422 92 N HA -0.038 4.702 4.740 0.000 0.000 0.181 92 N C 0.533 175.898 175.510 -0.242 0.000 1.080 92 N CA 0.732 53.563 53.050 -0.367 0.000 0.893 92 N CB 0.403 38.433 38.487 -0.761 0.000 0.973 92 N HN 0.141 nan 8.380 nan 0.000 0.456 93 F N -0.485 119.144 119.950 -0.535 0.000 1.835 93 F HA 0.218 4.745 4.527 0.000 0.000 0.231 93 F C 1.102 176.677 175.800 -0.375 0.000 1.216 93 F CA -0.328 57.322 58.000 -0.584 0.000 1.310 93 F CB -0.608 37.667 39.000 -1.208 0.000 1.827 93 F HN -0.323 nan 8.300 nan 0.000 0.352 94 F N 2.036 121.628 119.950 -0.598 0.000 2.115 94 F HA -0.207 4.320 4.527 0.000 0.000 0.300 94 F C 2.166 177.671 175.800 -0.491 0.000 1.092 94 F CA 1.757 59.362 58.000 -0.658 0.000 1.245 94 F CB -1.414 37.225 39.000 -0.603 0.000 0.995 94 F HN 0.077 nan 8.300 nan 0.000 0.481 95 D N -1.271 118.955 120.400 -0.291 0.000 2.354 95 D HA -0.137 4.503 4.640 0.000 0.000 0.216 95 D C 1.708 177.612 176.300 -0.660 0.000 0.970 95 D CA 1.123 54.840 54.000 -0.472 0.000 0.905 95 D CB -0.305 40.108 40.800 -0.645 0.000 0.903 95 D HN 0.485 nan 8.370 nan 0.000 0.508 96 H N -1.503 117.451 119.070 -0.193 0.000 2.893 96 H HA 0.193 4.749 4.556 0.000 0.000 0.270 96 H C 0.791 176.033 175.328 -0.143 0.000 1.095 96 H CA 0.009 55.978 56.048 -0.131 0.000 1.186 96 H CB 0.804 30.507 29.762 -0.098 0.000 1.562 96 H HN -0.012 nan 8.280 nan 0.000 0.536 97 V N -0.077 119.661 119.914 -0.293 0.000 3.096 97 V HA 0.265 4.385 4.120 0.000 0.000 0.319 97 V C 0.638 176.551 176.094 -0.302 0.000 1.103 97 V CA -0.969 61.043 62.300 -0.481 0.000 1.016 97 V CB 2.287 33.540 31.823 -0.950 0.000 1.090 97 V HN 0.083 nan 8.190 nan 0.000 0.449 98 D N 0.607 120.831 120.400 -0.293 0.000 2.690 98 D HA 0.161 4.802 4.640 0.000 0.000 0.236 98 D C 0.263 176.520 176.300 -0.072 0.000 1.218 98 D CA -0.133 53.824 54.000 -0.071 0.000 0.829 98 D CB 0.132 40.980 40.800 0.081 0.000 1.009 98 D HN 0.659 nan 8.370 nan 0.000 0.482 99 I N 1.621 122.113 120.570 -0.129 0.000 2.416 99 I HA 0.179 4.349 4.170 0.000 0.000 0.288 99 I C -2.145 173.894 176.117 -0.130 0.000 1.051 99 I CA -1.968 59.274 61.300 -0.097 0.000 1.375 99 I CB 1.183 39.102 38.000 -0.135 0.000 1.407 99 I HN -0.135 nan 8.210 nan 0.000 0.516 100 P HA 0.116 nan 4.420 nan 0.000 0.275 100 P C 0.095 177.325 177.300 -0.118 0.000 1.228 100 P CA -0.336 62.715 63.100 -0.081 0.000 0.786 100 P CB 1.380 33.059 31.700 -0.036 0.000 0.927 101 A N 2.994 125.755 122.820 -0.098 0.000 2.032 101 A HA -0.229 4.091 4.320 0.000 0.000 0.221 101 A C 1.966 179.499 177.584 -0.086 0.000 1.165 101 A CA 1.696 53.674 52.037 -0.099 0.000 0.645 101 A CB -1.034 17.939 19.000 -0.045 0.000 0.807 101 A HN 0.669 nan 8.150 nan 0.000 0.453 102 E N -0.077 120.092 120.200 -0.052 0.000 2.072 102 E HA -0.153 4.197 4.350 0.000 0.000 0.191 102 E C 1.138 177.708 176.600 -0.049 0.000 0.985 102 E CA 1.095 57.483 56.400 -0.021 0.000 0.801 102 E CB -0.212 29.500 29.700 0.021 0.000 0.750 102 E HN 0.565 nan 8.360 nan 0.000 0.452 103 N N 0.477 119.126 118.700 -0.084 0.000 2.571 103 N HA 0.022 4.762 4.740 0.000 0.000 0.189 103 N C -0.042 175.307 175.510 -0.269 0.000 1.154 103 N CA 0.599 53.565 53.050 -0.140 0.000 0.907 103 N CB 0.111 38.547 38.487 -0.085 0.000 0.977 103 N HN 0.167 nan 8.380 nan 0.000 0.449 104 I N 1.092 121.483 120.570 -0.298 0.000 2.315 104 I HA 0.166 4.337 4.170 0.000 0.000 0.291 104 I C -0.319 175.639 176.117 -0.266 0.000 1.006 104 I CA -0.430 60.632 61.300 -0.396 0.000 1.265 104 I CB 0.726 38.360 38.000 -0.610 0.000 1.387 104 I HN -0.110 nan 8.210 nan 0.000 0.475 105 N N 8.385 126.898 118.700 -0.313 0.000 2.442 105 N HA 0.565 5.306 4.740 0.000 0.000 0.274 105 N C -1.092 174.502 175.510 0.141 0.000 1.002 105 N CA -0.455 52.472 53.050 -0.205 0.000 0.910 105 N CB 2.646 40.634 38.487 -0.832 0.000 1.244 105 N HN 0.385 nan 8.380 nan 0.000 0.492 106 L N 1.724 123.112 121.223 0.276 0.000 2.370 106 L HA 0.523 4.863 4.340 0.000 0.000 0.266 106 L C -0.123 176.868 176.870 0.201 0.000 1.002 106 L CA -0.805 54.215 54.840 0.300 0.000 0.818 106 L CB 2.386 44.634 42.059 0.315 0.000 1.325 106 L HN 0.251 nan 8.230 nan 0.000 0.418 107 L N 2.186 123.391 121.223 -0.030 0.000 2.367 107 L HA 0.166 4.506 4.340 0.000 0.000 0.275 107 L C 0.518 177.381 176.870 -0.012 0.000 1.129 107 L CA 0.242 54.953 54.840 -0.215 0.000 0.839 107 L CB 0.431 42.276 42.059 -0.356 0.000 1.133 107 L HN 0.592 nan 8.230 nan 0.000 0.453 108 N N 2.231 120.932 118.700 0.002 0.000 2.415 108 N HA 0.069 4.809 4.740 0.000 0.000 0.250 108 N C 1.000 176.518 175.510 0.014 0.000 1.127 108 N CA -0.188 52.877 53.050 0.025 0.000 0.945 108 N CB 0.789 39.294 38.487 0.030 0.000 1.196 108 N HN 0.828 nan 8.380 nan 0.000 0.499 109 G N 2.592 111.409 108.800 0.029 0.000 2.956 109 G HA2 -0.103 3.857 3.960 0.000 0.000 0.207 109 G HA3 -0.103 3.857 3.960 0.000 0.000 0.207 109 G C 0.561 175.473 174.900 0.022 0.000 1.162 109 G CA 0.114 45.234 45.100 0.033 0.000 0.796 109 G HN 0.612 nan 8.290 nan 0.000 0.527 110 N N 0.152 118.859 118.700 0.010 0.000 2.299 110 N HA 0.234 4.974 4.740 0.000 0.000 0.246 110 N C 0.398 175.906 175.510 -0.002 0.000 1.254 110 N CA -0.218 52.833 53.050 0.001 0.000 0.879 110 N CB 1.207 39.691 38.487 -0.004 0.000 1.214 110 N HN 0.214 nan 8.380 nan 0.000 0.510 111 A N 2.016 124.837 122.820 0.001 0.000 2.477 111 A HA 0.278 4.599 4.320 0.000 0.000 0.246 111 A C -0.611 176.971 177.584 -0.003 0.000 1.078 111 A CA -0.703 51.336 52.037 0.003 0.000 0.770 111 A CB 0.435 19.442 19.000 0.011 0.000 1.011 111 A HN 0.023 nan 8.150 nan 0.000 0.494 112 P HA -0.117 nan 4.420 nan 0.000 0.216 112 P C 0.012 177.307 177.300 -0.008 0.000 1.150 112 P CA 1.414 64.510 63.100 -0.006 0.000 0.837 112 P CB 0.119 31.817 31.700 -0.003 0.000 0.786 113 D N -0.456 119.942 120.400 -0.002 0.000 2.462 113 D HA 0.143 4.784 4.640 0.000 0.000 0.249 113 D C 1.335 177.635 176.300 0.000 0.000 1.117 113 D CA -0.580 53.418 54.000 -0.003 0.000 0.900 113 D CB 0.109 40.911 40.800 0.004 0.000 1.039 113 D HN -0.302 nan 8.370 nan 0.000 0.516 114 I N 1.921 122.485 120.570 -0.011 0.000 2.185 114 I HA -0.232 3.938 4.170 0.000 0.000 0.246 114 I C 1.811 177.929 176.117 0.002 0.000 1.088 114 I CA 1.276 62.569 61.300 -0.011 0.000 1.347 114 I CB -0.425 37.556 38.000 -0.032 0.000 1.041 114 I HN 0.544 nan 8.210 nan 0.000 0.415 115 D N 0.470 120.871 120.400 0.001 0.000 2.144 115 D HA -0.114 4.526 4.640 0.000 0.000 0.199 115 D C 2.129 178.445 176.300 0.026 0.000 0.984 115 D CA 1.399 55.405 54.000 0.011 0.000 0.834 115 D CB 0.439 41.243 40.800 0.005 0.000 0.955 115 D HN 0.329 nan 8.370 nan 0.000 0.465 116 A N 0.635 123.470 122.820 0.026 0.000 1.968 116 A HA -0.156 4.164 4.320 0.000 0.000 0.217 116 A C 2.048 179.667 177.584 0.058 0.000 1.169 116 A CA 1.523 53.583 52.037 0.038 0.000 0.638 116 A CB -0.344 18.675 19.000 0.031 0.000 0.812 116 A HN 0.130 nan 8.150 nan 0.000 0.446 117 E N 0.094 120.325 120.200 0.052 0.000 2.038 117 E HA -0.181 4.169 4.350 0.000 0.000 0.195 117 E C 1.889 178.549 176.600 0.100 0.000 1.000 117 E CA 2.026 58.467 56.400 0.068 0.000 0.803 117 E CB -0.856 28.864 29.700 0.033 0.000 0.750 117 E HN 0.561 nan 8.360 nan 0.000 0.448 118 C N 0.369 119.713 119.300 0.074 0.000 2.429 118 C HA -0.004 4.456 4.460 0.000 0.000 0.277 118 C C 2.752 177.829 174.990 0.146 0.000 1.262 118 C CA 1.003 60.082 59.018 0.101 0.000 1.733 118 C CB -1.052 26.726 27.740 0.063 0.000 2.010 118 C HN 0.479 nan 8.230 nan 0.000 0.483 119 R N 0.779 121.342 120.500 0.105 0.000 2.081 119 R HA -0.165 4.175 4.340 0.000 0.000 0.235 119 R C 2.231 178.601 176.300 0.116 0.000 1.131 119 R CA 1.558 57.715 56.100 0.094 0.000 0.960 119 R CB -0.252 30.087 30.300 0.063 0.000 0.856 119 R HN 0.625 nan 8.270 nan 0.000 0.436 120 Q N -1.140 118.742 119.800 0.136 0.000 2.119 120 Q HA -0.198 4.142 4.340 0.000 0.000 0.201 120 Q C 1.701 177.833 176.000 0.219 0.000 0.972 120 Q CA 1.436 57.329 55.803 0.149 0.000 0.847 120 Q CB -0.149 28.674 28.738 0.143 0.000 0.903 120 Q HN 0.372 nan 8.270 nan 0.000 0.433 121 Y N 1.874 122.245 120.300 0.117 0.000 2.145 121 Y HA -0.232 4.318 4.550 0.000 0.000 0.286 121 Y C 2.196 178.167 175.900 0.118 0.000 1.145 121 Y CA 1.418 59.620 58.100 0.169 0.000 1.148 121 Y CB 0.123 38.683 38.460 0.166 0.000 0.981 121 Y HN 0.055 nan 8.280 nan 0.000 0.507 122 E N 0.243 120.552 120.200 0.182 0.000 2.058 122 E HA -0.239 4.111 4.350 0.000 0.000 0.194 122 E C 2.085 178.682 176.600 -0.004 0.000 0.997 122 E CA 1.630 58.060 56.400 0.050 0.000 0.801 122 E CB -0.283 29.459 29.700 0.071 0.000 0.746 122 E HN 0.653 nan 8.360 nan 0.000 0.450 123 E N 0.573 120.797 120.200 0.040 0.000 2.085 123 E HA -0.182 4.168 4.350 0.000 0.000 0.194 123 E C 2.110 178.719 176.600 0.014 0.000 0.994 123 E CA 0.860 57.274 56.400 0.023 0.000 0.801 123 E CB 0.052 29.777 29.700 0.042 0.000 0.743 123 E HN 0.028 nan 8.360 nan 0.000 0.453 124 K N 0.603 121.037 120.400 0.057 0.000 2.032 124 K HA -0.157 4.163 4.320 0.000 0.000 0.209 124 K C 2.140 178.824 176.600 0.141 0.000 1.048 124 K CA 1.067 57.447 56.287 0.155 0.000 0.927 124 K CB -0.415 32.273 32.500 0.314 0.000 0.712 124 K HN 0.247 nan 8.250 nan 0.000 0.441 125 I N 0.490 120.926 120.570 -0.223 0.000 2.226 125 I HA -0.251 3.919 4.170 0.000 0.000 0.245 125 I C 2.755 178.785 176.117 -0.146 0.000 1.100 125 I CA 0.937 61.954 61.300 -0.471 0.000 1.374 125 I CB -0.251 37.365 38.000 -0.639 0.000 1.057 125 I HN 0.151 nan 8.210 nan 0.000 0.413 126 R N 1.164 121.606 120.500 -0.096 0.000 2.081 126 R HA -0.167 4.173 4.340 0.000 0.000 0.235 126 R C 2.571 178.848 176.300 -0.039 0.000 1.131 126 R CA 2.054 58.121 56.100 -0.055 0.000 0.960 126 R CB -0.341 29.935 30.300 -0.039 0.000 0.856 126 R HN 0.496 nan 8.270 nan 0.000 0.436 127 S N -0.515 115.151 115.700 -0.057 0.000 2.383 127 S HA -0.183 4.287 4.470 0.000 0.000 0.229 127 S C 1.836 176.335 174.600 -0.169 0.000 1.030 127 S CA 1.202 59.319 58.200 -0.137 0.000 1.002 127 S CB -0.657 62.409 63.200 -0.223 0.000 0.829 127 S HN 0.413 nan 8.310 nan 0.000 0.467 128 Y N 2.270 122.570 120.300 -0.000 0.000 2.544 128 Y HA 0.344 4.894 4.550 0.000 0.000 0.286 128 Y C 2.329 178.211 175.900 -0.029 0.000 1.141 128 Y CA 0.137 58.244 58.100 0.012 0.000 1.299 128 Y CB -0.319 38.165 38.460 0.041 0.000 1.030 128 Y HN 0.516 nan 8.280 nan 0.000 0.543 129 G N -0.209 108.626 108.800 0.058 0.000 3.400 129 G HA2 -0.273 3.687 3.960 0.000 0.000 0.209 129 G HA3 -0.273 3.687 3.960 0.000 0.000 0.209 129 G C 0.227 175.088 174.900 -0.065 0.000 1.411 129 G CA 0.187 45.288 45.100 0.001 0.000 0.917 129 G HN 0.247 nan 8.290 nan 0.000 0.570 130 K N 0.080 120.393 120.400 -0.145 0.000 2.572 130 K HA 0.563 4.883 4.320 0.000 0.000 0.263 130 K C -1.028 175.288 176.600 -0.474 0.000 0.932 130 K CA -0.906 55.233 56.287 -0.247 0.000 0.838 130 K CB 1.381 33.764 32.500 -0.195 0.000 1.366 130 K HN 0.278 nan 8.250 nan 0.000 0.425 131 I N 5.393 125.731 120.570 -0.387 0.000 2.471 131 I HA 0.036 4.206 4.170 0.000 0.000 0.286 131 I C 1.451 177.292 176.117 -0.460 0.000 1.079 131 I CA -0.379 60.657 61.300 -0.441 0.000 1.398 131 I CB 0.712 38.528 38.000 -0.306 0.000 1.403 131 I HN 0.653 nan 8.210 nan 0.000 0.530 132 H N 5.659 124.472 119.070 -0.428 0.000 2.372 132 H HA 0.116 4.672 4.556 0.000 0.000 0.301 132 H C 0.033 175.229 175.328 -0.219 0.000 1.065 132 H CA 0.917 56.694 56.048 -0.453 0.000 1.364 132 H CB 0.383 29.488 29.762 -1.095 0.000 1.406 132 H HN 0.307 nan 8.280 nan 0.000 0.521 133 L N 0.064 121.229 121.223 -0.097 0.000 2.476 133 L HA 0.336 4.676 4.340 0.000 0.000 0.269 133 L C -1.921 174.997 176.870 0.079 0.000 0.965 133 L CA -0.769 54.136 54.840 0.109 0.000 0.845 133 L CB 1.737 43.967 42.059 0.285 0.000 1.259 133 L HN -0.191 nan 8.230 nan 0.000 0.403 134 F N 5.951 125.914 119.950 0.021 0.000 2.402 134 F HA 0.609 5.137 4.527 0.000 0.000 0.355 134 F C -0.157 175.641 175.800 -0.002 0.000 1.123 134 F CA -0.625 57.376 58.000 0.001 0.000 1.021 134 F CB 1.577 40.554 39.000 -0.039 0.000 1.160 134 F HN 0.598 nan 8.300 nan 0.000 0.451 135 M N 4.815 124.621 119.600 0.344 0.000 2.363 135 M HA 0.724 5.204 4.480 0.000 0.000 0.343 135 M C -0.244 176.153 176.300 0.161 0.000 1.165 135 M CA 0.014 55.417 55.300 0.173 0.000 1.046 135 M CB 1.247 33.885 32.600 0.062 0.000 1.648 135 M HN 0.720 nan 8.290 nan 0.000 0.452 136 G N 1.701 110.516 108.800 0.025 0.000 2.706 136 G HA2 0.728 4.688 3.960 0.000 0.000 0.307 136 G HA3 0.728 4.688 3.960 0.000 0.000 0.307 136 G C -1.397 173.450 174.900 -0.087 0.000 1.307 136 G CA -0.360 44.714 45.100 -0.043 0.000 0.790 136 G HN 0.947 nan 8.290 nan 0.000 0.503 137 G N -2.129 106.605 108.800 -0.111 0.000 3.176 137 G HA2 0.756 4.716 3.960 0.000 0.000 0.272 137 G HA3 0.756 4.716 3.960 0.000 0.000 0.272 137 G C -1.596 173.239 174.900 -0.108 0.000 1.349 137 G CA -0.239 44.798 45.100 -0.104 0.000 0.953 137 G HN 1.545 nan 8.290 nan 0.000 0.559 138 V N -0.588 119.259 119.914 -0.111 0.000 2.841 138 V HA 0.795 4.915 4.120 0.000 0.000 0.310 138 V C 0.522 176.479 176.094 -0.229 0.000 1.090 138 V CA 0.189 62.403 62.300 -0.143 0.000 0.930 138 V CB 1.641 33.419 31.823 -0.075 0.000 1.014 138 V HN 1.271 nan 8.190 nan 0.000 0.425 139 G N 3.196 111.678 108.800 -0.531 0.000 2.562 139 G HA2 0.233 4.193 3.960 0.000 0.000 0.275 139 G HA3 0.233 4.193 3.960 0.000 0.000 0.275 139 G C 0.552 175.287 174.900 -0.274 0.000 1.196 139 G CA -0.339 44.350 45.100 -0.684 0.000 0.908 139 G HN 0.754 nan 8.290 nan 0.000 0.524 140 N N 0.326 118.953 118.700 -0.122 0.000 2.166 140 N HA -0.117 4.623 4.740 0.000 0.000 0.186 140 N C 1.561 177.047 175.510 -0.040 0.000 1.019 140 N CA 1.599 54.638 53.050 -0.018 0.000 0.856 140 N CB -0.054 38.439 38.487 0.010 0.000 0.993 140 N HN 0.707 nan 8.380 nan 0.000 0.426 141 D N -1.525 118.774 120.400 -0.168 0.000 2.319 141 D HA 0.188 4.828 4.640 0.000 0.000 0.230 141 D C 1.107 177.028 176.300 -0.631 0.000 1.094 141 D CA 0.411 54.139 54.000 -0.454 0.000 0.856 141 D CB -0.382 40.233 40.800 -0.309 0.000 0.915 141 D HN 0.203 nan 8.370 nan 0.000 0.517 142 G N 0.621 109.316 108.800 -0.176 0.000 2.179 142 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 142 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 142 G C 0.173 175.079 174.900 0.010 0.000 0.977 142 G CA 0.231 45.401 45.100 0.117 0.000 0.641 142 G HN 0.869 nan 8.290 nan 0.000 0.533 143 H N -0.291 118.771 119.070 -0.013 0.000 2.848 143 H HA 0.582 5.138 4.556 0.000 0.000 0.341 143 H C 0.422 175.754 175.328 0.007 0.000 1.060 143 H CA -0.293 55.758 56.048 0.006 0.000 1.444 143 H CB 0.771 30.552 29.762 0.030 0.000 1.446 143 H HN 0.460 nan 8.280 nan 0.000 0.583 144 I N 3.325 123.980 120.570 0.142 0.000 2.377 144 I HA 0.482 4.652 4.170 0.000 0.000 0.293 144 I C 0.546 176.683 176.117 0.032 0.000 0.987 144 I CA 0.236 61.553 61.300 0.028 0.000 1.185 144 I CB 0.401 38.377 38.000 -0.040 0.000 1.341 144 I HN 1.217 nan 8.210 nan 0.000 0.455 145 A N 5.633 128.412 122.820 -0.068 0.000 5.581 145 A HA -0.316 4.004 4.320 0.000 0.000 0.286 145 A C -0.018 177.464 177.584 -0.169 0.000 2.048 145 A CA 1.373 53.285 52.037 -0.209 0.000 0.715 145 A CB -1.349 17.558 19.000 -0.156 0.000 1.192 145 A HN 0.729 nan 8.150 nan 0.000 0.364 146 F N 1.725 121.646 119.950 -0.048 0.000 2.850 146 F HA 0.285 4.812 4.527 0.000 0.000 0.306 146 F C 0.836 176.546 175.800 -0.150 0.000 1.162 146 F CA -0.869 57.018 58.000 -0.189 0.000 1.327 146 F CB -0.028 38.878 39.000 -0.158 0.000 0.953 146 F HN 0.353 nan 8.300 nan 0.000 0.507 147 N N 2.419 121.177 118.700 0.097 0.000 2.739 147 N HA 0.008 4.748 4.740 0.000 0.000 0.266 147 N C 0.305 175.850 175.510 0.058 0.000 1.168 147 N CA 0.137 53.224 53.050 0.061 0.000 1.055 147 N CB 0.428 38.946 38.487 0.051 0.000 1.393 147 N HN 0.251 nan 8.380 nan 0.000 0.514 148 E N 1.304 121.500 120.200 -0.005 0.000 2.425 148 E HA 0.120 4.470 4.350 0.000 0.000 0.258 148 E C -2.122 174.437 176.600 -0.069 0.000 1.151 148 E CA -1.468 54.909 56.400 -0.037 0.000 0.958 148 E CB -0.091 29.553 29.700 -0.095 0.000 0.968 148 E HN 0.211 nan 8.360 nan 0.000 0.451 149 P HA -0.078 nan 4.420 nan 0.000 0.261 149 P C -0.168 176.983 177.300 -0.247 0.000 1.173 149 P CA 1.596 64.582 63.100 -0.189 0.000 0.760 149 P CB 0.322 31.883 31.700 -0.232 0.000 0.783 150 A N 1.871 124.428 122.820 -0.439 0.000 3.447 150 A HA -0.145 4.176 4.320 0.000 0.000 0.239 150 A C 0.688 178.053 177.584 -0.365 0.000 1.238 150 A CA 0.486 52.060 52.037 -0.772 0.000 1.344 150 A CB -2.394 16.336 19.000 -0.450 0.000 1.092 150 A HN 0.430 nan 8.150 nan 0.000 0.899 151 S N 0.702 116.307 115.700 -0.159 0.000 2.565 151 S HA 0.494 4.964 4.470 0.000 0.000 0.274 151 S C 0.578 175.224 174.600 0.077 0.000 1.309 151 S CA 0.527 58.716 58.200 -0.018 0.000 1.043 151 S CB 1.428 64.631 63.200 0.005 0.000 0.939 151 S HN 1.351 nan 8.310 nan 0.000 0.504 152 S N 2.172 117.928 115.700 0.093 0.000 2.537 152 S HA 0.111 4.581 4.470 0.000 0.000 0.286 152 S C 1.099 175.756 174.600 0.094 0.000 1.299 152 S CA -0.624 57.646 58.200 0.118 0.000 1.067 152 S CB -0.164 63.085 63.200 0.082 0.000 0.864 152 S HN 0.611 nan 8.310 nan 0.000 0.494 153 L N 3.843 125.125 121.223 0.099 0.000 2.633 153 L HA 0.043 4.383 4.340 0.000 0.000 0.235 153 L C 1.985 178.887 176.870 0.054 0.000 1.163 153 L CA 0.848 55.733 54.840 0.075 0.000 0.859 153 L CB -0.536 41.565 42.059 0.071 0.000 0.973 153 L HN 0.815 nan 8.230 nan 0.000 0.451 154 A N -0.860 121.990 122.820 0.050 0.000 2.508 154 A HA 0.193 4.513 4.320 0.000 0.000 0.257 154 A C 1.100 178.707 177.584 0.038 0.000 1.226 154 A CA -0.117 51.943 52.037 0.039 0.000 0.947 154 A CB 0.038 19.058 19.000 0.034 0.000 1.079 154 A HN 0.314 nan 8.150 nan 0.000 0.531 155 S N 0.509 116.234 115.700 0.043 0.000 2.569 155 S HA 0.410 4.880 4.470 0.000 0.000 0.274 155 S C 0.267 174.890 174.600 0.038 0.000 1.353 155 S CA -0.137 58.087 58.200 0.040 0.000 1.023 155 S CB 0.948 64.174 63.200 0.042 0.000 0.876 155 S HN 0.404 nan 8.310 nan 0.000 0.540 156 R N 0.116 120.642 120.500 0.042 0.000 2.923 156 R HA 0.484 4.824 4.340 0.000 0.000 0.252 156 R C -0.199 176.138 176.300 0.063 0.000 1.130 156 R CA -0.811 55.319 56.100 0.051 0.000 1.043 156 R CB 0.519 30.848 30.300 0.049 0.000 1.205 156 R HN 0.766 nan 8.270 nan 0.000 0.495 157 T N 3.309 117.916 114.554 0.088 0.000 2.871 157 T HA 0.140 4.490 4.350 0.000 0.000 0.296 157 T C 0.537 175.281 174.700 0.073 0.000 0.998 157 T CA 0.475 62.636 62.100 0.103 0.000 1.162 157 T CB 0.050 69.023 68.868 0.176 0.000 0.947 157 T HN 0.476 nan 8.240 nan 0.000 0.536 158 R N 2.275 122.809 120.500 0.057 0.000 2.756 158 R HA 0.517 4.857 4.340 0.000 0.000 0.273 158 R C -1.307 175.015 176.300 0.037 0.000 1.030 158 R CA -1.074 55.051 56.100 0.041 0.000 0.887 158 R CB 1.062 31.384 30.300 0.037 0.000 1.274 158 R HN 0.528 nan 8.270 nan 0.000 0.461 159 I N 1.035 121.619 120.570 0.023 0.000 2.474 159 I HA 0.326 4.496 4.170 0.000 0.000 0.287 159 I C -0.914 175.229 176.117 0.043 0.000 1.048 159 I CA -0.314 61.001 61.300 0.025 0.000 1.383 159 I CB 0.808 38.795 38.000 -0.020 0.000 1.412 159 I HN 0.598 nan 8.210 nan 0.000 0.531 160 K N 4.100 124.544 120.400 0.072 0.000 2.422 160 K HA 0.446 4.766 4.320 0.000 0.000 0.251 160 K C -1.102 175.555 176.600 0.095 0.000 0.933 160 K CA -0.487 55.840 56.287 0.066 0.000 0.798 160 K CB 2.107 34.638 32.500 0.052 0.000 1.238 160 K HN 0.531 nan 8.250 nan 0.000 0.428 161 T N 3.885 118.494 114.554 0.091 0.000 2.771 161 T HA 0.382 4.733 4.350 0.000 0.000 0.291 161 T C 0.005 174.638 174.700 -0.112 0.000 0.954 161 T CA -0.557 61.576 62.100 0.056 0.000 1.045 161 T CB 0.156 69.084 68.868 0.099 0.000 0.917 161 T HN 0.295 nan 8.240 nan 0.000 0.484 162 L N 2.728 123.813 121.223 -0.229 0.000 2.417 162 L HA 0.268 4.608 4.340 0.000 0.000 0.268 162 L C 1.154 177.905 176.870 -0.198 0.000 1.158 162 L CA -0.584 54.087 54.840 -0.282 0.000 0.819 162 L CB 0.297 42.122 42.059 -0.391 0.000 1.112 162 L HN 0.554 nan 8.230 nan 0.000 0.458 163 T N 0.838 115.293 114.554 -0.165 0.000 2.919 163 T HA -0.023 4.327 4.350 0.000 0.000 0.302 163 T C 1.243 175.902 174.700 -0.069 0.000 1.031 163 T CA -0.101 61.944 62.100 -0.092 0.000 1.127 163 T CB 0.480 69.302 68.868 -0.075 0.000 0.952 163 T HN 0.582 nan 8.240 nan 0.000 0.540 164 H N 2.819 121.821 119.070 -0.113 0.000 2.357 164 H HA -0.163 4.393 4.556 0.000 0.000 0.296 164 H C 1.203 176.488 175.328 -0.072 0.000 1.108 164 H CA 2.037 58.025 56.048 -0.101 0.000 1.273 164 H CB 0.304 30.015 29.762 -0.085 0.000 1.367 164 H HN 0.634 nan 8.280 nan 0.000 0.498 165 D N -0.399 119.933 120.400 -0.113 0.000 2.149 165 D HA -0.108 4.532 4.640 0.000 0.000 0.198 165 D C 1.976 178.217 176.300 -0.100 0.000 0.990 165 D CA 1.459 55.382 54.000 -0.128 0.000 0.839 165 D CB -0.332 40.442 40.800 -0.042 0.000 0.948 165 D HN 0.432 nan 8.370 nan 0.000 0.460 166 T N 1.007 115.524 114.554 -0.061 0.000 2.777 166 T HA -0.077 4.273 4.350 0.000 0.000 0.266 166 T C 2.034 176.719 174.700 -0.026 0.000 1.040 166 T CA 0.712 62.822 62.100 0.016 0.000 1.141 166 T CB 0.037 68.891 68.868 -0.023 0.000 0.868 166 T HN 0.153 nan 8.240 nan 0.000 0.444 167 R N 0.472 120.890 120.500 -0.136 0.000 2.091 167 R HA -0.045 4.295 4.340 0.000 0.000 0.238 167 R C 2.492 178.703 176.300 -0.148 0.000 1.136 167 R CA 0.995 57.000 56.100 -0.159 0.000 0.959 167 R CB -0.801 29.363 30.300 -0.226 0.000 0.856 167 R HN 0.229 nan 8.270 nan 0.000 0.437 168 V N 1.092 120.860 119.914 -0.242 0.000 2.343 168 V HA -0.261 3.859 4.120 0.000 0.000 0.247 168 V C 2.467 178.515 176.094 -0.076 0.000 1.051 168 V CA 2.023 64.203 62.300 -0.200 0.000 1.036 168 V CB -0.695 30.961 31.823 -0.278 0.000 0.654 168 V HN 0.426 nan 8.190 nan 0.000 0.451 169 A N 0.382 123.186 122.820 -0.028 0.000 1.877 169 A HA -0.210 4.110 4.320 0.000 0.000 0.216 169 A C 1.935 179.569 177.584 0.084 0.000 1.186 169 A CA 2.083 54.140 52.037 0.033 0.000 0.620 169 A CB -0.680 18.371 19.000 0.085 0.000 0.822 169 A HN 0.585 nan 8.150 nan 0.000 0.443 170 N N 0.506 119.317 118.700 0.187 0.000 2.550 170 N HA -0.078 4.662 4.740 0.000 0.000 0.186 170 N C 1.657 177.387 175.510 0.367 0.000 1.110 170 N CA 1.163 54.454 53.050 0.401 0.000 0.912 170 N CB -0.327 38.484 38.487 0.539 0.000 0.968 170 N HN 0.628 nan 8.380 nan 0.000 0.448 171 S N 0.094 115.883 115.700 0.148 0.000 2.507 171 S HA -0.026 4.444 4.470 0.000 0.000 0.235 171 S C 1.739 176.387 174.600 0.080 0.000 0.988 171 S CA 0.290 58.585 58.200 0.158 0.000 0.944 171 S CB -0.098 63.117 63.200 0.026 0.000 0.762 171 S HN 0.218 nan 8.310 nan 0.000 0.526 172 R N 0.170 120.570 120.500 -0.167 0.000 2.105 172 R HA -0.021 4.320 4.340 0.000 0.000 0.239 172 R C 1.044 177.110 176.300 -0.390 0.000 1.135 172 R CA 1.761 57.629 56.100 -0.386 0.000 0.967 172 R CB -0.494 29.363 30.300 -0.739 0.000 0.861 172 R HN 0.558 nan 8.270 nan 0.000 0.442 173 F N -1.450 118.581 119.950 0.136 0.000 2.797 173 F HA 0.137 4.664 4.527 0.000 0.000 0.302 173 F C 0.411 176.019 175.800 -0.320 0.000 1.130 173 F CA 0.128 58.095 58.000 -0.055 0.000 1.387 173 F CB 0.220 39.186 39.000 -0.057 0.000 1.107 173 F HN -0.143 nan 8.300 nan 0.000 0.577 174 F N 0.346 120.385 119.950 0.150 0.000 2.831 174 F HA 0.268 4.796 4.527 0.000 0.000 0.355 174 F C 0.114 175.944 175.800 0.049 0.000 1.341 174 F CA -1.103 56.961 58.000 0.107 0.000 1.201 174 F CB -0.380 38.652 39.000 0.053 0.000 1.058 174 F HN -0.071 nan 8.300 nan 0.000 0.514 175 D N 0.614 121.090 120.400 0.127 0.000 2.811 175 D HA -0.307 4.333 4.640 0.000 0.000 0.231 175 D C 0.022 176.360 176.300 0.063 0.000 1.157 175 D CA 1.242 55.288 54.000 0.077 0.000 0.716 175 D CB -1.262 39.584 40.800 0.078 0.000 1.077 175 D HN 0.633 nan 8.370 nan 0.000 0.428 176 N N -0.606 118.130 118.700 0.059 0.000 2.741 176 N HA -0.214 4.526 4.740 0.000 0.000 0.250 176 N C -0.760 174.770 175.510 0.033 0.000 1.115 176 N CA 1.350 54.417 53.050 0.028 0.000 0.724 176 N CB -0.392 38.097 38.487 0.003 0.000 1.090 176 N HN 0.406 nan 8.380 nan 0.000 0.558 177 D N -0.268 120.169 120.400 0.061 0.000 2.392 177 D HA 0.354 4.994 4.640 0.000 0.000 0.228 177 D C 1.075 177.371 176.300 -0.007 0.000 1.074 177 D CA -0.575 53.444 54.000 0.031 0.000 0.838 177 D CB 1.090 41.916 40.800 0.043 0.000 1.067 177 D HN -0.081 nan 8.370 nan 0.000 0.511 178 V N 3.896 123.790 119.914 -0.033 0.000 2.469 178 V HA -0.235 3.885 4.120 0.000 0.000 0.251 178 V C 1.711 177.733 176.094 -0.119 0.000 1.064 178 V CA 1.375 63.626 62.300 -0.081 0.000 1.066 178 V CB -0.562 31.235 31.823 -0.044 0.000 0.667 178 V HN 0.570 nan 8.190 nan 0.000 0.461 179 N N -0.078 118.573 118.700 -0.081 0.000 2.453 179 N HA -0.130 4.611 4.740 0.000 0.000 0.183 179 N C 1.791 177.209 175.510 -0.155 0.000 1.041 179 N CA 0.747 53.738 53.050 -0.099 0.000 0.900 179 N CB -0.256 38.197 38.487 -0.056 0.000 0.961 179 N HN 0.521 nan 8.380 nan 0.000 0.443 180 Q N 0.208 119.902 119.800 -0.176 0.000 2.163 180 Q HA 0.094 4.434 4.340 0.000 0.000 0.198 180 Q C 0.182 175.778 176.000 -0.673 0.000 0.954 180 Q CA 0.267 55.925 55.803 -0.243 0.000 0.851 180 Q CB 0.155 28.892 28.738 -0.002 0.000 0.928 180 Q HN 0.160 nan 8.270 nan 0.000 0.459 181 V N 3.770 123.163 119.914 -0.868 0.000 2.572 181 V HA 0.062 4.182 4.120 0.000 0.000 0.291 181 V C -2.114 173.515 176.094 -0.775 0.000 1.039 181 V CA -1.099 60.472 62.300 -1.215 0.000 1.055 181 V CB 0.204 31.561 31.823 -0.776 0.000 0.969 181 V HN 0.102 nan 8.190 nan 0.000 0.482 182 P HA 0.114 nan 4.420 nan 0.000 0.265 182 P C 0.211 177.282 177.300 -0.381 0.000 1.193 182 P CA -0.029 62.773 63.100 -0.497 0.000 0.765 182 P CB 0.549 31.986 31.700 -0.440 0.000 0.823 183 K N 1.501 121.650 120.400 -0.419 0.000 2.366 183 K HA 0.012 4.332 4.320 0.000 0.000 0.198 183 K C 0.005 176.132 176.600 -0.790 0.000 1.044 183 K CA 1.064 56.950 56.287 -0.670 0.000 0.973 183 K CB -0.107 31.833 32.500 -0.933 0.000 0.767 183 K HN 0.498 nan 8.250 nan 0.000 0.475 184 Y N -1.078 119.161 120.300 -0.101 0.000 2.634 184 Y HA 0.715 5.265 4.550 0.000 0.000 0.340 184 Y C -0.538 175.338 175.900 -0.041 0.000 1.058 184 Y CA -1.716 56.335 58.100 -0.082 0.000 1.081 184 Y CB 2.008 40.434 38.460 -0.056 0.000 1.295 184 Y HN -0.224 nan 8.280 nan 0.000 0.487 185 A N 0.930 123.829 122.820 0.131 0.000 2.594 185 A HA 0.654 4.974 4.320 0.000 0.000 0.296 185 A C -2.034 175.624 177.584 0.122 0.000 1.061 185 A CA -0.796 51.306 52.037 0.108 0.000 0.689 185 A CB 1.032 20.055 19.000 0.038 0.000 1.280 185 A HN 0.694 nan 8.150 nan 0.000 0.406 186 L N 1.365 122.650 121.223 0.102 0.000 2.326 186 L HA 0.691 5.031 4.340 0.000 0.000 0.278 186 L C 0.502 177.426 176.870 0.090 0.000 1.092 186 L CA -0.127 54.749 54.840 0.061 0.000 0.810 186 L CB 1.533 43.590 42.059 -0.002 0.000 1.153 186 L HN 0.823 nan 8.230 nan 0.000 0.439 187 T N 1.742 116.343 114.554 0.078 0.000 2.894 187 T HA 0.437 4.787 4.350 0.000 0.000 0.309 187 T C -0.726 174.017 174.700 0.072 0.000 1.208 187 T CA -0.571 61.577 62.100 0.080 0.000 1.016 187 T CB 1.603 70.547 68.868 0.126 0.000 1.192 187 T HN 0.353 nan 8.240 nan 0.000 0.491 188 V N 2.451 122.417 119.914 0.088 0.000 2.715 188 V HA 0.803 4.923 4.120 0.000 0.000 0.299 188 V C 1.050 177.168 176.094 0.040 0.000 1.054 188 V CA 0.009 62.378 62.300 0.115 0.000 1.077 188 V CB 0.285 32.212 31.823 0.174 0.000 0.972 188 V HN 1.028 nan 8.190 nan 0.000 0.484 189 G N 2.002 110.828 108.800 0.044 0.000 2.588 189 G HA2 0.401 4.361 3.960 0.000 0.000 0.281 189 G HA3 0.401 4.361 3.960 0.000 0.000 0.281 189 G C 0.739 175.633 174.900 -0.009 0.000 1.236 189 G CA -0.166 44.947 45.100 0.023 0.000 0.969 189 G HN 0.860 nan 8.290 nan 0.000 0.504 190 V N 0.990 120.905 119.914 0.002 0.000 2.427 190 V HA -0.072 4.048 4.120 0.000 0.000 0.248 190 V C 3.010 179.105 176.094 0.003 0.000 1.051 190 V CA 2.273 64.569 62.300 -0.007 0.000 1.048 190 V CB -0.958 30.880 31.823 0.024 0.000 0.666 190 V HN 0.821 nan 8.190 nan 0.000 0.456 191 G N 0.118 108.930 108.800 0.020 0.000 2.418 191 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 191 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 191 G C 1.667 176.582 174.900 0.026 0.000 1.158 191 G CA 1.516 46.633 45.100 0.028 0.000 0.771 191 G HN 0.486 nan 8.290 nan 0.000 0.545 192 T N 1.663 116.230 114.554 0.021 0.000 2.622 192 T HA -0.115 4.235 4.350 0.000 0.000 0.266 192 T C 2.418 177.132 174.700 0.023 0.000 1.047 192 T CA 1.195 63.315 62.100 0.033 0.000 1.159 192 T CB -0.367 68.537 68.868 0.060 0.000 0.863 192 T HN 0.145 nan 8.240 nan 0.000 0.422 193 L N 0.374 121.552 121.223 -0.076 0.000 2.042 193 L HA -0.067 4.273 4.340 0.000 0.000 0.210 193 L C 2.552 179.401 176.870 -0.036 0.000 1.076 193 L CA 1.159 55.883 54.840 -0.193 0.000 0.749 193 L CB -0.614 41.248 42.059 -0.329 0.000 0.893 193 L HN 0.237 nan 8.230 nan 0.000 0.432 194 L N -0.599 120.645 121.223 0.034 0.000 2.191 194 L HA -0.215 4.125 4.340 0.000 0.000 0.212 194 L C 1.747 178.737 176.870 0.201 0.000 1.103 194 L CA 0.761 55.705 54.840 0.174 0.000 0.769 194 L CB -0.489 41.646 42.059 0.127 0.000 0.908 194 L HN 0.290 nan 8.230 nan 0.000 0.438 195 D N 0.323 120.791 120.400 0.113 0.000 2.347 195 D HA 0.040 4.680 4.640 0.000 0.000 0.215 195 D C 1.034 177.395 176.300 0.102 0.000 0.976 195 D CA 0.400 54.449 54.000 0.082 0.000 0.884 195 D CB 0.015 40.835 40.800 0.033 0.000 0.915 195 D HN 0.228 nan 8.370 nan 0.000 0.526 196 A N 0.588 123.506 122.820 0.163 0.000 2.425 196 A HA 0.033 4.353 4.320 0.000 0.000 0.242 196 A C 1.418 179.139 177.584 0.228 0.000 1.077 196 A CA -0.167 51.964 52.037 0.156 0.000 0.781 196 A CB 0.501 19.638 19.000 0.228 0.000 1.020 196 A HN 0.062 nan 8.150 nan 0.000 0.494 197 E N 0.102 120.381 120.200 0.132 0.000 2.107 197 E HA -0.091 4.259 4.350 0.000 0.000 0.191 197 E C 0.428 177.203 176.600 0.292 0.000 0.982 197 E CA 1.188 57.693 56.400 0.175 0.000 0.809 197 E CB 0.157 29.934 29.700 0.128 0.000 0.756 197 E HN 0.740 nan 8.360 nan 0.000 0.459 198 E N -0.410 119.933 120.200 0.238 0.000 2.308 198 E HA 0.317 4.667 4.350 0.000 0.000 0.275 198 E C -1.825 174.836 176.600 0.101 0.000 0.890 198 E CA -0.597 55.940 56.400 0.228 0.000 0.754 198 E CB 2.223 32.071 29.700 0.246 0.000 1.207 198 E HN -0.116 nan 8.360 nan 0.000 0.426 199 V N 4.972 124.857 119.914 -0.048 0.000 2.448 199 V HA 0.446 4.566 4.120 0.000 0.000 0.295 199 V C -0.219 175.867 176.094 -0.014 0.000 1.025 199 V CA -0.655 61.591 62.300 -0.090 0.000 0.859 199 V CB 1.595 33.209 31.823 -0.349 0.000 0.988 199 V HN 0.782 nan 8.190 nan 0.000 0.431 200 M N 6.547 126.169 119.600 0.037 0.000 2.046 200 M HA 0.554 5.034 4.480 0.000 0.000 0.309 200 M C -1.785 174.509 176.300 -0.011 0.000 0.935 200 M CA -0.507 54.809 55.300 0.027 0.000 0.915 200 M CB 0.919 33.579 32.600 0.100 0.000 1.474 200 M HN 0.411 nan 8.290 nan 0.000 0.415 201 I N 5.442 125.978 120.570 -0.058 0.000 2.331 201 I HA 0.337 4.507 4.170 0.000 0.000 0.292 201 I C -0.541 175.524 176.117 -0.087 0.000 0.998 201 I CA -0.756 60.499 61.300 -0.075 0.000 1.267 201 I CB 1.080 39.027 38.000 -0.089 0.000 1.386 201 I HN 0.607 nan 8.210 nan 0.000 0.476 202 L N 7.249 128.423 121.223 -0.082 0.000 2.289 202 L HA 0.490 4.830 4.340 0.000 0.000 0.285 202 L C -0.022 176.798 176.870 -0.083 0.000 1.049 202 L CA -0.412 54.377 54.840 -0.085 0.000 0.804 202 L CB 1.550 43.560 42.059 -0.082 0.000 1.195 202 L HN 0.230 nan 8.230 nan 0.000 0.428 203 V N 5.307 125.169 119.914 -0.087 0.000 2.482 203 V HA 0.562 4.682 4.120 0.000 0.000 0.295 203 V C -0.343 175.715 176.094 -0.059 0.000 1.026 203 V CA -0.590 61.667 62.300 -0.072 0.000 0.856 203 V CB 1.759 33.533 31.823 -0.082 0.000 1.001 203 V HN 0.490 nan 8.190 nan 0.000 0.424 204 L N 3.974 125.175 121.223 -0.038 0.000 2.408 204 L HA 0.984 5.324 4.340 0.000 0.000 0.268 204 L C 0.459 177.323 176.870 -0.010 0.000 0.986 204 L CA -0.351 54.474 54.840 -0.025 0.000 0.820 204 L CB 2.129 44.179 42.059 -0.015 0.000 1.303 204 L HN 0.958 nan 8.230 nan 0.000 0.411 205 G N 1.038 109.832 108.800 -0.009 0.000 2.663 205 G HA2 -0.175 3.785 3.960 0.000 0.000 0.686 205 G HA3 -0.175 3.785 3.960 0.000 0.000 0.686 205 G C 0.371 175.271 174.900 0.000 0.000 1.288 205 G CA -0.136 44.964 45.100 0.001 0.000 0.836 205 G HN 0.835 nan 8.290 nan 0.000 0.584 206 S N -0.888 114.816 115.700 0.005 0.000 2.436 206 S HA -0.019 4.451 4.470 0.000 0.000 0.228 206 S C 1.804 176.414 174.600 0.016 0.000 1.014 206 S CA 1.552 59.756 58.200 0.008 0.000 0.950 206 S CB 0.073 63.278 63.200 0.008 0.000 0.784 206 S HN 0.670 nan 8.310 nan 0.000 0.504 207 Q N 0.847 120.659 119.800 0.020 0.000 2.291 207 Q HA 0.079 4.419 4.340 0.000 0.000 0.206 207 Q C 0.978 177.002 176.000 0.039 0.000 0.976 207 Q CA 1.042 56.863 55.803 0.030 0.000 0.875 207 Q CB -0.128 28.626 28.738 0.027 0.000 0.927 207 Q HN 0.410 nan 8.270 nan 0.000 0.450 208 K N -0.596 119.820 120.400 0.027 0.000 2.358 208 K HA 0.216 4.536 4.320 0.000 0.000 0.197 208 K C 1.326 177.941 176.600 0.024 0.000 1.025 208 K CA 0.363 56.667 56.287 0.029 0.000 1.104 208 K CB 0.181 32.682 32.500 0.003 0.000 0.855 208 K HN 0.096 nan 8.250 nan 0.000 0.531 209 A N 0.616 123.446 122.820 0.017 0.000 1.877 209 A HA -0.131 4.189 4.320 0.000 0.000 0.216 209 A C 1.896 179.471 177.584 -0.016 0.000 1.186 209 A CA 1.328 53.363 52.037 -0.003 0.000 0.620 209 A CB -0.540 18.458 19.000 -0.003 0.000 0.822 209 A HN 0.248 nan 8.150 nan 0.000 0.443 210 L N -0.916 120.317 121.223 0.017 0.000 2.093 210 L HA -0.170 4.171 4.340 0.000 0.000 0.208 210 L C 3.086 179.873 176.870 -0.138 0.000 1.085 210 L CA 0.920 55.740 54.840 -0.033 0.000 0.755 210 L CB -0.522 41.596 42.059 0.099 0.000 0.904 210 L HN 0.454 nan 8.230 nan 0.000 0.435 211 A N -0.044 122.829 122.820 0.088 0.000 1.877 211 A HA -0.194 4.126 4.320 0.000 0.000 0.216 211 A C 2.271 179.841 177.584 -0.024 0.000 1.186 211 A CA 1.298 53.439 52.037 0.173 0.000 0.620 211 A CB -0.708 18.446 19.000 0.256 0.000 0.822 211 A HN 0.336 nan 8.150 nan 0.000 0.443 212 L N -0.159 121.042 121.223 -0.037 0.000 2.046 212 L HA -0.219 4.121 4.340 0.000 0.000 0.208 212 L C 2.581 179.391 176.870 -0.101 0.000 1.077 212 L CA 2.596 57.397 54.840 -0.065 0.000 0.747 212 L CB -0.868 41.154 42.059 -0.061 0.000 0.896 212 L HN 0.693 nan 8.230 nan 0.000 0.432 213 Q N -0.389 119.333 119.800 -0.130 0.000 2.084 213 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 213 Q C 2.083 177.954 176.000 -0.215 0.000 0.978 213 Q CA 1.993 57.707 55.803 -0.149 0.000 0.844 213 Q CB -0.002 28.641 28.738 -0.159 0.000 0.898 213 Q HN 0.614 nan 8.270 nan 0.000 0.426 214 A N 0.632 123.235 122.820 -0.362 0.000 1.933 214 A HA -0.085 4.235 4.320 0.000 0.000 0.218 214 A C 2.231 179.682 177.584 -0.221 0.000 1.175 214 A CA 1.650 53.404 52.037 -0.471 0.000 0.628 214 A CB -0.765 17.641 19.000 -0.991 0.000 0.814 214 A HN 0.551 nan 8.150 nan 0.000 0.444 215 A N -0.846 121.897 122.820 -0.129 0.000 1.897 215 A HA 0.117 4.437 4.320 0.000 0.000 0.215 215 A C 2.179 179.737 177.584 -0.043 0.000 1.181 215 A CA 1.741 53.747 52.037 -0.052 0.000 0.620 215 A CB -0.587 18.392 19.000 -0.035 0.000 0.821 215 A HN 0.360 nan 8.150 nan 0.000 0.443 216 V N -0.409 119.475 119.914 -0.049 0.000 2.426 216 V HA -0.083 4.037 4.120 0.000 0.000 0.242 216 V C 2.102 178.198 176.094 0.004 0.000 1.036 216 V CA 1.806 64.106 62.300 -0.001 0.000 1.044 216 V CB -0.565 31.272 31.823 0.022 0.000 0.688 216 V HN 0.594 nan 8.190 nan 0.000 0.462 217 E N 0.238 120.416 120.200 -0.037 0.000 2.431 217 E HA 0.191 4.541 4.350 0.000 0.000 0.200 217 E C 1.341 177.898 176.600 -0.071 0.000 0.995 217 E CA 0.393 56.765 56.400 -0.046 0.000 0.915 217 E CB 0.222 29.891 29.700 -0.051 0.000 0.930 217 E HN 0.580 nan 8.360 nan 0.000 0.496 218 G N 0.696 109.432 108.800 -0.107 0.000 2.611 218 G HA2 0.167 4.127 3.960 0.000 0.000 0.273 218 G HA3 0.167 4.127 3.960 0.000 0.000 0.273 218 G C -0.043 174.817 174.900 -0.066 0.000 1.305 218 G CA -0.535 44.493 45.100 -0.120 0.000 1.010 218 G HN 0.154 nan 8.290 nan 0.000 0.509 219 C N -1.205 118.064 119.300 -0.051 0.000 2.349 219 C HA 0.598 5.058 4.460 0.000 0.000 0.361 219 C C 0.803 175.799 174.990 0.010 0.000 1.189 219 C CA -0.702 58.306 59.018 -0.016 0.000 2.155 219 C CB 0.898 28.633 27.740 -0.010 0.000 2.336 219 C HN 0.717 nan 8.230 nan 0.000 0.540 220 V N 2.463 122.390 119.914 0.021 0.000 2.555 220 V HA 0.584 4.704 4.120 0.000 0.000 0.286 220 V C -0.411 175.717 176.094 0.056 0.000 1.044 220 V CA 0.189 62.515 62.300 0.043 0.000 1.026 220 V CB 0.314 32.158 31.823 0.035 0.000 0.981 220 V HN 1.183 nan 8.190 nan 0.000 0.480 221 N N 1.376 120.137 118.700 0.101 0.000 3.043 221 N HA 0.315 5.055 4.740 0.000 0.000 0.243 221 N C -0.000 175.645 175.510 0.226 0.000 1.347 221 N CA -0.309 52.817 53.050 0.128 0.000 0.896 221 N CB 0.860 39.449 38.487 0.169 0.000 1.501 221 N HN 0.839 nan 8.380 nan 0.000 0.504 222 H N -0.262 118.861 119.070 0.090 0.000 2.547 222 H HA 0.216 4.773 4.556 0.000 0.000 0.266 222 H C 0.463 175.831 175.328 0.067 0.000 0.988 222 H CA -0.302 55.790 56.048 0.073 0.000 1.147 222 H CB 0.153 29.944 29.762 0.048 0.000 1.365 222 H HN 0.308 nan 8.280 nan 0.000 0.589 223 M N 0.197 119.978 119.600 0.302 0.000 2.288 223 M HA -0.018 4.462 4.480 0.000 0.000 0.266 223 M C -0.358 175.884 176.300 -0.097 0.000 1.072 223 M CA 0.714 56.045 55.300 0.052 0.000 1.132 223 M CB -0.439 32.242 32.600 0.135 0.000 1.386 223 M HN 0.415 nan 8.290 nan 0.000 0.432 224 W N 1.013 122.354 121.300 0.069 0.000 2.416 224 W HA 0.280 4.940 4.660 -0.000 0.000 0.294 224 W C 1.319 177.867 176.519 0.048 0.000 0.966 224 W CA -0.447 56.925 57.345 0.046 0.000 1.686 224 W CB -0.095 29.383 29.460 0.029 0.000 1.612 224 W HN 0.186 nan 8.180 nan 0.000 0.420 225 T N -1.938 112.727 114.554 0.185 0.000 2.897 225 T HA -0.281 4.070 4.350 0.000 0.000 0.271 225 T C 1.697 176.468 174.700 0.118 0.000 1.084 225 T CA 1.097 63.281 62.100 0.140 0.000 1.123 225 T CB -0.047 68.878 68.868 0.095 0.000 0.865 225 T HN 0.285 nan 8.240 nan 0.000 0.496 226 I N 2.940 123.593 120.570 0.138 0.000 2.657 226 I HA -0.126 4.045 4.170 0.000 0.000 0.261 226 I C 2.287 178.448 176.117 0.074 0.000 1.212 226 I CA 1.126 62.477 61.300 0.084 0.000 1.453 226 I CB -0.452 37.603 38.000 0.091 0.000 1.092 226 I HN 0.452 nan 8.210 nan 0.000 0.452 227 S N -0.666 115.101 115.700 0.111 0.000 2.555 227 S HA -0.162 4.308 4.470 0.000 0.000 0.230 227 S C 2.221 176.860 174.600 0.064 0.000 0.978 227 S CA 0.489 58.735 58.200 0.076 0.000 0.934 227 S CB -1.880 61.374 63.200 0.090 0.000 0.766 227 S HN 0.713 nan 8.310 nan 0.000 0.533 228 C N 0.522 119.862 119.300 0.066 0.000 2.437 228 C HA 0.251 4.711 4.460 0.000 0.000 0.283 228 C C 2.250 177.278 174.990 0.064 0.000 1.424 228 C CA -0.265 58.790 59.018 0.061 0.000 1.782 228 C CB -1.868 25.903 27.740 0.052 0.000 1.833 228 C HN 0.593 nan 8.230 nan 0.000 0.532 229 L N 0.720 121.971 121.223 0.047 0.000 2.265 229 L HA -0.150 4.191 4.340 0.000 0.000 0.215 229 L C 2.953 179.876 176.870 0.088 0.000 1.117 229 L CA 1.399 56.274 54.840 0.059 0.000 0.782 229 L CB -0.733 41.331 42.059 0.010 0.000 0.914 229 L HN 0.504 nan 8.230 nan 0.000 0.441 230 Q N -0.012 119.827 119.800 0.065 0.000 2.224 230 Q HA -0.129 4.211 4.340 0.000 0.000 0.203 230 Q C 1.951 177.990 176.000 0.064 0.000 0.970 230 Q CA 1.023 56.861 55.803 0.059 0.000 0.865 230 Q CB 0.018 28.781 28.738 0.040 0.000 0.922 230 Q HN 0.573 nan 8.270 nan 0.000 0.445 231 L N -0.451 120.815 121.223 0.072 0.000 2.592 231 L HA 0.103 4.443 4.340 0.000 0.000 0.227 231 L C 0.891 177.800 176.870 0.065 0.000 1.127 231 L CA -0.163 54.711 54.840 0.057 0.000 0.884 231 L CB 0.004 42.092 42.059 0.049 0.000 1.065 231 L HN 0.221 nan 8.230 nan 0.000 0.457 232 H N 2.702 121.786 119.070 0.024 0.000 2.562 232 H HA 0.171 4.727 4.556 0.000 0.000 0.314 232 H C -1.513 173.838 175.328 0.038 0.000 1.079 232 H CA -1.509 54.556 56.048 0.029 0.000 1.349 232 H CB 2.076 31.854 29.762 0.026 0.000 1.432 232 H HN -0.070 nan 8.280 nan 0.000 0.479 233 P HA -0.014 nan 4.420 nan 0.000 0.230 233 P C -0.064 177.276 177.300 0.067 0.000 1.158 233 P CA 0.799 63.850 63.100 -0.081 0.000 0.769 233 P CB 0.703 32.318 31.700 -0.142 0.000 0.807 234 K N 0.070 120.628 120.400 0.263 0.000 2.992 234 K HA 0.514 4.834 4.320 0.000 0.000 0.178 234 K C -1.160 175.653 176.600 0.356 0.000 1.122 234 K CA -0.335 56.141 56.287 0.314 0.000 0.926 234 K CB 1.122 33.786 32.500 0.273 0.000 1.121 234 K HN -0.073 nan 8.250 nan 0.000 0.610 235 A N 2.603 125.567 122.820 0.241 0.000 2.317 235 A HA 0.774 5.094 4.320 0.000 0.000 0.327 235 A C -0.599 177.003 177.584 0.031 0.000 1.178 235 A CA -0.620 51.464 52.037 0.079 0.000 0.817 235 A CB 0.582 19.616 19.000 0.056 0.000 1.189 235 A HN 0.518 nan 8.150 nan 0.000 0.489 236 I N 2.200 122.758 120.570 -0.021 0.000 2.582 236 I HA 0.386 4.556 4.170 0.000 0.000 0.292 236 I C -0.638 175.399 176.117 -0.133 0.000 1.066 236 I CA -0.264 60.989 61.300 -0.079 0.000 1.053 236 I CB 2.218 40.181 38.000 -0.062 0.000 1.241 236 I HN 0.556 nan 8.210 nan 0.000 0.421 237 M N 6.231 125.701 119.600 -0.217 0.000 2.134 237 M HA 0.450 4.930 4.480 0.000 0.000 0.310 237 M C -1.099 175.013 176.300 -0.314 0.000 0.966 237 M CA -0.805 54.358 55.300 -0.228 0.000 0.922 237 M CB 2.115 34.582 32.600 -0.223 0.000 1.537 237 M HN 0.183 nan 8.290 nan 0.000 0.424 238 V N 2.918 122.665 119.914 -0.277 0.000 2.370 238 V HA 0.527 4.647 4.120 0.000 0.000 0.279 238 V C -0.124 175.832 176.094 -0.230 0.000 1.029 238 V CA -0.564 61.532 62.300 -0.340 0.000 0.870 238 V CB 0.944 32.602 31.823 -0.274 0.000 0.984 238 V HN 1.012 nan 8.190 nan 0.000 0.451 239 C N 3.265 122.424 119.300 -0.234 0.000 2.971 239 C HA 0.792 5.252 4.460 0.000 0.000 0.310 239 C C -0.225 174.688 174.990 -0.130 0.000 1.285 239 C CA -0.887 58.036 59.018 -0.158 0.000 1.593 239 C CB 1.799 29.449 27.740 -0.150 0.000 2.076 239 C HN 0.918 nan 8.230 nan 0.000 0.472 240 D N -0.013 120.335 120.400 -0.086 0.000 2.549 240 D HA 0.220 4.860 4.640 0.000 0.000 0.270 240 D C 0.731 176.998 176.300 -0.054 0.000 1.181 240 D CA -0.599 53.363 54.000 -0.062 0.000 1.070 240 D CB 0.302 41.078 40.800 -0.039 0.000 1.154 240 D HN 0.778 nan 8.370 nan 0.000 0.602 241 E N -0.290 119.888 120.200 -0.037 0.000 2.017 241 E HA -0.117 4.234 4.350 0.000 0.000 0.193 241 E C -0.773 175.814 176.600 -0.023 0.000 0.997 241 E CA 0.950 57.333 56.400 -0.028 0.000 0.804 241 E CB -0.924 28.765 29.700 -0.018 0.000 0.757 241 E HN 0.349 nan 8.360 nan 0.000 0.448 242 P HA -0.125 nan 4.420 nan 0.000 0.225 242 P C 1.210 178.500 177.300 -0.015 0.000 1.148 242 P CA 1.444 64.537 63.100 -0.013 0.000 0.779 242 P CB -0.031 31.665 31.700 -0.007 0.000 0.780 243 S N -0.886 114.799 115.700 -0.025 0.000 2.527 243 S HA -0.038 4.433 4.470 0.000 0.000 0.222 243 S C 1.602 176.182 174.600 -0.033 0.000 0.985 243 S CA 1.089 59.272 58.200 -0.029 0.000 0.921 243 S CB -1.569 61.607 63.200 -0.040 0.000 0.772 243 S HN 0.288 nan 8.310 nan 0.000 0.529 244 T N -1.154 113.381 114.554 -0.032 0.000 3.163 244 T HA 0.333 4.683 4.350 0.000 0.000 0.252 244 T C 1.380 176.072 174.700 -0.015 0.000 1.056 244 T CA -0.312 61.772 62.100 -0.026 0.000 0.947 244 T CB -0.282 68.573 68.868 -0.023 0.000 1.016 244 T HN 0.108 nan 8.240 nan 0.000 0.554 245 M N 1.288 120.879 119.600 -0.014 0.000 2.460 245 M HA 0.134 4.614 4.480 0.000 0.000 0.263 245 M C 1.522 177.815 176.300 -0.012 0.000 1.071 245 M CA 0.936 56.231 55.300 -0.010 0.000 1.096 245 M CB -0.680 31.916 32.600 -0.007 0.000 1.408 245 M HN 0.285 nan 8.290 nan 0.000 0.463 246 E N 0.045 120.234 120.200 -0.019 0.000 2.474 246 E HA 0.254 4.604 4.350 0.000 0.000 0.195 246 E C 0.654 177.236 176.600 -0.029 0.000 1.039 246 E CA -0.006 56.377 56.400 -0.027 0.000 0.881 246 E CB 0.491 30.167 29.700 -0.040 0.000 0.970 246 E HN 0.432 nan 8.360 nan 0.000 0.486 247 L N 1.030 122.242 121.223 -0.017 0.000 2.475 247 L HA 0.164 4.505 4.340 0.000 0.000 0.253 247 L C 0.950 177.819 176.870 -0.001 0.000 1.198 247 L CA -0.141 54.696 54.840 -0.005 0.000 0.814 247 L CB 0.562 42.634 42.059 0.021 0.000 1.134 247 L HN -0.263 nan 8.230 nan 0.000 0.478 248 K N -0.015 120.386 120.400 0.001 0.000 2.126 248 K HA 0.147 4.467 4.320 0.000 0.000 0.257 248 K C 0.888 177.492 176.600 0.007 0.000 1.007 248 K CA -0.592 55.693 56.287 -0.004 0.000 0.928 248 K CB 1.568 34.058 32.500 -0.015 0.000 1.013 248 K HN 0.296 nan 8.250 nan 0.000 0.473 249 V N 2.612 122.527 119.914 0.002 0.000 2.255 249 V HA -0.317 3.803 4.120 0.000 0.000 0.247 249 V C 2.283 178.383 176.094 0.010 0.000 1.051 249 V CA 2.133 64.437 62.300 0.007 0.000 1.018 249 V CB -0.634 31.190 31.823 0.001 0.000 0.641 249 V HN 0.841 nan 8.190 nan 0.000 0.445 250 K N -0.196 120.201 120.400 -0.004 0.000 2.103 250 K HA -0.191 4.129 4.320 0.000 0.000 0.207 250 K C 1.941 178.533 176.600 -0.014 0.000 1.048 250 K CA 2.074 58.353 56.287 -0.013 0.000 0.930 250 K CB -0.838 31.639 32.500 -0.038 0.000 0.716 250 K HN 0.420 nan 8.250 nan 0.000 0.444 251 T N 1.651 116.201 114.554 -0.007 0.000 2.708 251 T HA -0.099 4.251 4.350 0.000 0.000 0.266 251 T C 1.676 176.450 174.700 0.124 0.000 1.037 251 T CA 1.258 63.367 62.100 0.015 0.000 1.146 251 T CB -0.201 68.707 68.868 0.067 0.000 0.865 251 T HN 0.143 nan 8.240 nan 0.000 0.435 252 L N 0.929 122.230 121.223 0.129 0.000 2.217 252 L HA 0.136 4.476 4.340 0.000 0.000 0.211 252 L C 2.456 179.394 176.870 0.114 0.000 1.107 252 L CA 1.389 56.324 54.840 0.158 0.000 0.783 252 L CB -0.455 41.655 42.059 0.085 0.000 0.919 252 L HN -0.023 nan 8.230 nan 0.000 0.442 253 R N -1.366 119.175 120.500 0.067 0.000 2.066 253 R HA -0.227 4.113 4.340 0.000 0.000 0.232 253 R C 2.254 178.579 176.300 0.041 0.000 1.131 253 R CA 1.871 57.997 56.100 0.044 0.000 0.955 253 R CB -0.905 29.413 30.300 0.030 0.000 0.851 253 R HN 0.453 nan 8.270 nan 0.000 0.432 254 Y N 0.501 120.721 120.300 -0.134 0.000 2.097 254 Y HA -0.266 4.284 4.550 0.000 0.000 0.282 254 Y C 2.009 177.786 175.900 -0.205 0.000 1.152 254 Y CA 1.968 59.927 58.100 -0.235 0.000 1.136 254 Y CB -0.622 37.579 38.460 -0.430 0.000 0.975 254 Y HN -0.047 nan 8.280 nan 0.000 0.498 255 F N 0.413 120.372 119.950 0.015 0.000 2.186 255 F HA -0.195 4.332 4.527 0.000 0.000 0.299 255 F C 2.393 178.120 175.800 -0.122 0.000 1.090 255 F CA 1.422 59.368 58.000 -0.090 0.000 1.307 255 F CB -1.030 37.962 39.000 -0.015 0.000 1.019 255 F HN 0.123 nan 8.300 nan 0.000 0.489 256 N N 0.781 119.540 118.700 0.099 0.000 2.104 256 N HA -0.204 4.536 4.740 0.000 0.000 0.190 256 N C 1.799 177.298 175.510 -0.018 0.000 1.024 256 N CA 1.769 54.836 53.050 0.027 0.000 0.853 256 N CB -0.368 38.132 38.487 0.023 0.000 1.008 256 N HN 0.559 nan 8.380 nan 0.000 0.424 257 E N 0.427 120.592 120.200 -0.059 0.000 2.285 257 E HA -0.036 4.314 4.350 0.000 0.000 0.194 257 E C 2.058 178.591 176.600 -0.112 0.000 0.997 257 E CA 0.378 56.730 56.400 -0.081 0.000 0.845 257 E CB -0.322 29.327 29.700 -0.086 0.000 0.782 257 E HN 0.287 nan 8.360 nan 0.000 0.491 258 L N 0.825 121.945 121.223 -0.172 0.000 2.072 258 L HA -0.076 4.264 4.340 0.000 0.000 0.205 258 L C 2.015 178.857 176.870 -0.046 0.000 1.079 258 L CA 1.024 55.770 54.840 -0.158 0.000 0.752 258 L CB -0.133 41.799 42.059 -0.212 0.000 0.906 258 L HN 0.139 nan 8.230 nan 0.000 0.436 259 E N -0.145 120.044 120.200 -0.019 0.000 2.474 259 E HA 0.085 4.435 4.350 0.000 0.000 0.195 259 E C 2.001 178.610 176.600 0.015 0.000 1.039 259 E CA 0.614 57.018 56.400 0.007 0.000 0.881 259 E CB 0.209 29.891 29.700 -0.030 0.000 0.970 259 E HN 0.307 nan 8.360 nan 0.000 0.486 260 A N 2.229 125.049 122.820 -0.001 0.000 1.906 260 A HA -0.306 4.014 4.320 0.000 0.000 0.222 260 A C 2.028 179.627 177.584 0.025 0.000 1.282 260 A CA 1.943 53.984 52.037 0.006 0.000 0.675 260 A CB -0.356 18.642 19.000 -0.005 0.000 0.838 260 A HN 0.135 nan 8.150 nan 0.000 0.469 261 E N -0.626 119.592 120.200 0.030 0.000 2.028 261 E HA -0.172 4.178 4.350 0.000 0.000 0.191 261 E C 1.816 178.459 176.600 0.073 0.000 0.988 261 E CA 1.343 57.769 56.400 0.042 0.000 0.799 261 E CB -0.769 28.953 29.700 0.036 0.000 0.755 261 E HN 0.761 nan 8.360 nan 0.000 0.447 262 N N 0.805 119.563 118.700 0.097 0.000 2.417 262 N HA -0.146 4.594 4.740 0.000 0.000 0.187 262 N C 1.795 177.456 175.510 0.253 0.000 1.027 262 N CA 1.176 54.332 53.050 0.176 0.000 0.891 262 N CB -0.067 38.545 38.487 0.208 0.000 0.956 262 N HN 0.322 nan 8.380 nan 0.000 0.442 263 I N -4.529 116.136 120.570 0.158 0.000 4.139 263 I HA 0.196 4.366 4.170 0.000 0.000 0.335 263 I C 0.945 177.128 176.117 0.110 0.000 1.327 263 I CA -0.089 61.305 61.300 0.158 0.000 1.112 263 I CB 0.224 38.252 38.000 0.047 0.000 1.058 263 I HN -0.151 nan 8.210 nan 0.000 0.396 264 K N 2.069 122.517 120.400 0.080 0.000 2.515 264 K HA 0.075 4.395 4.320 0.000 0.000 0.196 264 K C 2.027 178.660 176.600 0.056 0.000 1.038 264 K CA 0.960 57.280 56.287 0.055 0.000 0.967 264 K CB -0.170 32.354 32.500 0.039 0.000 0.780 264 K HN 0.582 nan 8.250 nan 0.000 0.483 265 G N 1.506 110.350 108.800 0.074 0.000 2.485 265 G HA2 -0.159 3.801 3.960 0.000 0.000 0.221 265 G HA3 -0.159 3.801 3.960 0.000 0.000 0.221 265 G C 0.465 175.395 174.900 0.050 0.000 1.115 265 G CA 0.479 45.612 45.100 0.055 0.000 0.751 265 G HN 0.266 nan 8.290 nan 0.000 0.567 266 L N 0.000 121.262 121.223 0.065 0.000 2.949 266 L HA 0.000 4.340 4.340 0.000 0.000 0.249 266 L CA 0.000 54.872 54.840 0.054 0.000 0.813 266 L CB 0.000 42.080 42.059 0.035 0.000 0.961 266 L HN 0.000 nan 8.230 nan 0.000 0.502