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 3izs_1_O DATA FIRST_RESID 1 DATA SEQUENCE MPSRFTKTRK HRGHVSAGKG RIGKHRKHPG GRGMAGGQHH HRINMDKYHP DATA SEQUENCE GYFGKVGMRY FHKQQAHFWK PVLNLDKLWT LIPEDKRDQY LKSASKETAP DATA SEQUENCE VIDTLAAGYG KILGKGRIPN VPVIVKARFV SKLAEEKIRA AGGVVELIA 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 P HA 0.680 nan 4.420 nan 0.000 0.335 2 P C -0.845 176.443 177.300 -0.020 0.000 1.202 2 P CA -0.205 62.886 63.100 -0.015 0.000 1.452 2 P CB 2.321 33.996 31.700 -0.042 0.000 2.466 3 S N -1.427 114.234 115.700 -0.064 0.000 3.102 3 S HA 0.181 4.651 4.470 -0.000 0.000 0.265 3 S C 1.211 175.508 174.600 -0.505 0.000 1.072 3 S CA -0.402 57.745 58.200 -0.088 0.000 0.946 3 S CB -0.070 63.228 63.200 0.163 0.000 0.901 3 S HN 0.244 nan 8.310 nan 0.000 0.437 4 R N 0.638 120.703 120.500 -0.725 0.000 2.300 4 R HA 0.389 4.729 4.340 -0.000 0.000 0.199 4 R C 1.041 177.229 176.300 -0.186 0.000 0.920 4 R CA 0.158 56.044 56.100 -0.357 0.000 1.046 4 R CB -0.469 29.660 30.300 -0.286 0.000 0.984 4 R HN 0.546 nan 8.270 nan 0.000 0.493 5 F N 0.653 120.565 119.950 -0.063 0.000 2.184 5 F HA -0.173 4.354 4.527 -0.000 0.000 0.301 5 F C 1.221 176.999 175.800 -0.037 0.000 1.076 5 F CA 0.545 58.506 58.000 -0.065 0.000 1.295 5 F CB -0.535 38.596 39.000 0.219 0.000 1.026 5 F HN -0.186 nan 8.300 nan 0.000 0.494 6 T N 0.652 115.307 114.554 0.168 0.000 2.882 6 T HA 0.364 4.714 4.350 -0.000 0.000 0.287 6 T C 0.354 175.067 174.700 0.022 0.000 0.992 6 T CA -0.429 61.727 62.100 0.093 0.000 1.076 6 T CB 1.772 70.687 68.868 0.079 0.000 0.961 6 T HN 0.240 nan 8.240 nan 0.000 0.490 7 K N -0.412 119.996 120.400 0.014 0.000 8.159 7 K HA -0.255 4.065 4.320 -0.000 0.000 0.490 7 K C 1.771 178.354 176.600 -0.029 0.000 0.365 7 K CA 1.286 57.566 56.287 -0.011 0.000 1.964 7 K CB -2.140 30.344 32.500 -0.026 0.000 0.644 7 K HN 0.711 nan 8.250 nan 0.000 0.917 8 T N 2.779 117.272 114.554 -0.102 0.000 3.070 8 T HA -0.185 4.164 4.350 -0.000 0.000 0.270 8 T C 0.409 175.061 174.700 -0.081 0.000 1.175 8 T CA 1.122 63.143 62.100 -0.132 0.000 1.073 8 T CB -0.905 67.807 68.868 -0.260 0.000 0.840 8 T HN 0.312 nan 8.240 nan 0.000 0.576 9 R N 2.319 122.793 120.500 -0.045 0.000 2.584 9 R HA -0.071 4.268 4.340 -0.000 0.000 0.315 9 R C 1.392 177.682 176.300 -0.017 0.000 0.863 9 R CA 0.864 56.948 56.100 -0.026 0.000 1.139 9 R CB -0.279 30.015 30.300 -0.011 0.000 0.880 9 R HN 0.674 nan 8.270 nan 0.000 0.413 10 K N 0.651 121.059 120.400 0.013 0.000 3.553 10 K HA -0.368 3.952 4.320 -0.000 0.000 0.280 10 K C -0.617 176.145 176.600 0.269 0.000 1.061 10 K CA 1.991 58.342 56.287 0.107 0.000 1.101 10 K CB -1.713 30.825 32.500 0.062 0.000 1.421 10 K HN 1.018 nan 8.250 nan 0.000 0.440 11 H N 0.922 120.027 119.070 0.057 0.000 4.216 11 H HA -0.033 4.523 4.556 -0.000 0.000 0.326 11 H C -0.482 174.885 175.328 0.064 0.000 0.805 11 H CA 0.677 56.768 56.048 0.072 0.000 0.942 11 H CB -0.351 29.456 29.762 0.075 0.000 1.248 11 H HN 0.495 nan 8.280 nan 0.000 0.338 12 R N -0.745 119.859 120.500 0.173 0.000 1.024 12 R HA -0.127 4.213 4.340 -0.000 0.000 0.429 12 R C 0.774 177.144 176.300 0.116 0.000 1.365 12 R CA 0.784 56.962 56.100 0.129 0.000 1.302 12 R CB -0.786 29.593 30.300 0.133 0.000 3.631 12 R HN 0.846 nan 8.270 nan 0.000 0.508 13 G N 2.212 111.076 108.800 0.107 0.000 3.392 13 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.247 13 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.247 13 G C 0.129 175.119 174.900 0.149 0.000 1.161 13 G CA 0.207 45.367 45.100 0.100 0.000 1.739 13 G HN 0.541 nan 8.290 nan 0.000 0.619 14 H N -0.753 118.343 119.070 0.043 0.000 2.855 14 H HA 0.351 4.906 4.556 -0.000 0.000 0.363 14 H C 1.046 176.395 175.328 0.033 0.000 1.185 14 H CA -0.029 56.041 56.048 0.035 0.000 1.174 14 H CB 2.592 32.373 29.762 0.032 0.000 1.857 14 H HN 0.423 nan 8.280 nan 0.000 0.565 15 V N -0.975 118.370 119.914 -0.949 0.000 2.508 15 V HA -0.343 3.777 4.120 -0.000 0.000 0.141 15 V C 1.377 177.293 176.094 -0.296 0.000 0.893 15 V CA 1.765 63.764 62.300 -0.503 0.000 1.527 15 V CB -3.037 28.649 31.823 -0.228 0.000 1.457 15 V HN 0.696 nan 8.190 nan 0.000 1.044 16 S N 0.500 116.046 115.700 -0.257 0.000 2.423 16 S HA 0.290 4.760 4.470 -0.000 0.000 0.231 16 S C 1.870 176.440 174.600 -0.051 0.000 1.014 16 S CA 1.826 59.975 58.200 -0.086 0.000 0.965 16 S CB 0.222 63.424 63.200 0.002 0.000 0.785 16 S HN 2.085 nan 8.310 nan 0.000 0.495 17 A N 1.781 124.562 122.820 -0.064 0.000 1.901 17 A HA 0.530 4.849 4.320 -0.000 0.000 0.210 17 A C 2.305 179.877 177.584 -0.019 0.000 1.208 17 A CA 0.799 52.844 52.037 0.012 0.000 0.644 17 A CB -1.581 17.505 19.000 0.145 0.000 0.863 17 A HN 0.556 nan 8.150 nan 0.000 0.454 18 G N 0.744 109.497 108.800 -0.078 0.000 2.587 18 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 18 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 18 G C 1.570 176.443 174.900 -0.044 0.000 1.240 18 G CA 1.621 46.688 45.100 -0.055 0.000 0.794 18 G HN 0.645 nan 8.290 nan 0.000 0.580 19 K N -0.860 119.503 120.400 -0.063 0.000 2.424 19 K HA 0.350 4.670 4.320 -0.000 0.000 0.200 19 K C 1.542 178.121 176.600 -0.036 0.000 1.279 19 K CA 0.300 56.563 56.287 -0.040 0.000 0.918 19 K CB 0.050 32.523 32.500 -0.044 0.000 1.287 19 K HN 0.302 nan 8.250 nan 0.000 0.502 20 G N 1.084 109.854 108.800 -0.051 0.000 2.588 20 G HA2 0.563 4.522 3.960 -0.000 0.000 0.281 20 G HA3 0.563 4.522 3.960 -0.000 0.000 0.281 20 G C -0.725 174.155 174.900 -0.032 0.000 1.236 20 G CA -0.506 44.570 45.100 -0.041 0.000 0.969 20 G HN 0.111 nan 8.290 nan 0.000 0.504 21 R N -1.740 118.744 120.500 -0.027 0.000 2.728 21 R HA 0.654 4.994 4.340 -0.000 0.000 0.274 21 R C -1.358 174.935 176.300 -0.011 0.000 1.030 21 R CA -0.760 55.331 56.100 -0.015 0.000 0.876 21 R CB 2.001 32.295 30.300 -0.009 0.000 1.259 21 R HN 0.606 nan 8.270 nan 0.000 0.468 22 I N -0.249 120.317 120.570 -0.006 0.000 1.677 22 I HA 0.265 4.435 4.170 -0.000 0.000 0.316 22 I C -0.994 175.116 176.117 -0.012 0.000 3.045 22 I CA 0.664 61.959 61.300 -0.009 0.000 1.014 22 I CB 1.154 39.148 38.000 -0.011 0.000 2.406 22 I HN 0.871 nan 8.210 nan 0.000 0.686 23 G N 5.089 113.875 108.800 -0.024 0.000 2.795 23 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.664 23 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.664 23 G C -0.186 174.675 174.900 -0.066 0.000 1.381 23 G CA 0.190 45.262 45.100 -0.046 0.000 0.853 23 G HN 1.215 nan 8.290 nan 0.000 0.545 24 K N -1.469 118.857 120.400 -0.124 0.000 2.009 24 K HA -0.252 4.068 4.320 -0.000 0.000 0.262 24 K C 0.199 176.566 176.600 -0.388 0.000 1.647 24 K CA 1.475 57.642 56.287 -0.202 0.000 0.655 24 K CB -0.845 31.629 32.500 -0.044 0.000 0.797 24 K HN 0.919 nan 8.250 nan 0.000 0.855 25 H N 1.244 120.353 119.070 0.066 0.000 2.529 25 H HA 0.512 5.068 4.556 -0.000 0.000 0.348 25 H C -0.192 175.215 175.328 0.131 0.000 1.152 25 H CA -0.515 55.583 56.048 0.084 0.000 1.202 25 H CB 1.687 31.496 29.762 0.079 0.000 1.562 25 H HN 0.269 nan 8.280 nan 0.000 0.515 26 R N 1.478 122.114 120.500 0.226 0.000 2.698 26 R HA 0.284 4.623 4.340 -0.000 0.000 0.275 26 R C -0.774 175.578 176.300 0.087 0.000 1.001 26 R CA -0.985 55.206 56.100 0.151 0.000 0.896 26 R CB 2.427 32.774 30.300 0.079 0.000 1.218 26 R HN 0.653 nan 8.270 nan 0.000 0.462 27 K N 2.183 122.504 120.400 -0.131 0.000 6.074 27 K HA -0.155 4.165 4.320 -0.000 0.000 0.850 27 K C -0.347 176.229 176.600 -0.040 0.000 2.043 27 K CA 0.162 56.337 56.287 -0.187 0.000 1.609 27 K CB -0.726 31.727 32.500 -0.078 0.000 2.376 27 K HN 0.736 nan 8.250 nan 0.000 0.262 28 H N 1.337 120.422 119.070 0.025 0.000 2.296 28 H HA 0.130 4.686 4.556 -0.000 0.000 0.328 28 H C -1.161 174.171 175.328 0.007 0.000 1.162 28 H CA 0.490 56.548 56.048 0.016 0.000 1.717 28 H CB -1.293 28.476 29.762 0.012 0.000 1.514 28 H HN 0.560 nan 8.280 nan 0.000 0.621 29 P HA 0.296 nan 4.420 nan 0.000 0.266 29 P C 0.239 177.567 177.300 0.046 0.000 1.193 29 P CA 0.860 64.005 63.100 0.075 0.000 0.770 29 P CB 0.623 32.354 31.700 0.051 0.000 0.836 30 G N 0.354 109.172 108.800 0.030 0.000 2.402 30 G HA2 0.368 4.328 3.960 -0.000 0.000 0.666 30 G HA3 0.368 4.328 3.960 -0.000 0.000 0.666 30 G C -0.162 174.746 174.900 0.014 0.000 1.402 30 G CA -0.432 44.682 45.100 0.023 0.000 0.920 30 G HN 0.657 nan 8.290 nan 0.000 0.651 31 G N -0.115 108.688 108.800 0.005 0.000 2.464 31 G HA2 0.476 4.436 3.960 -0.000 0.000 0.231 31 G HA3 0.476 4.436 3.960 -0.000 0.000 0.231 31 G C 0.204 175.103 174.900 -0.002 0.000 1.267 31 G CA 0.379 45.479 45.100 0.000 0.000 0.863 31 G HN 0.753 nan 8.290 nan 0.000 0.559 32 R N 0.338 120.835 120.500 -0.005 0.000 2.629 32 R HA 0.644 4.984 4.340 -0.000 0.000 0.266 32 R C -0.020 176.269 176.300 -0.018 0.000 1.051 32 R CA -0.053 56.040 56.100 -0.011 0.000 0.895 32 R CB 2.278 32.570 30.300 -0.013 0.000 1.246 32 R HN 1.100 nan 8.270 nan 0.000 0.459 33 G N 0.043 108.824 108.800 -0.032 0.000 2.360 33 G HA2 0.241 4.201 3.960 -0.000 0.000 0.276 33 G HA3 0.241 4.201 3.960 -0.000 0.000 0.276 33 G C -0.054 174.793 174.900 -0.089 0.000 1.256 33 G CA -0.093 44.978 45.100 -0.049 0.000 0.890 33 G HN 0.634 nan 8.290 nan 0.000 0.486 34 M N -1.195 118.344 119.600 -0.102 0.000 2.845 34 M HA -0.159 4.321 4.480 -0.000 0.000 0.161 34 M C 1.410 177.537 176.300 -0.288 0.000 0.677 34 M CA 2.034 57.234 55.300 -0.166 0.000 0.616 34 M CB -1.997 30.512 32.600 -0.150 0.000 2.246 34 M HN 2.823 nan 8.290 nan 0.000 0.267 35 A N -0.645 121.995 122.820 -0.300 0.000 6.624 35 A HA -0.033 4.287 4.320 -0.000 0.000 0.256 35 A C 0.957 178.234 177.584 -0.512 0.000 2.105 35 A CA 1.297 53.147 52.037 -0.311 0.000 0.727 35 A CB -1.695 17.198 19.000 -0.177 0.000 1.026 35 A HN 1.349 nan 8.150 nan 0.000 0.385 36 G N -1.431 107.190 108.800 -0.299 0.000 2.920 36 G HA2 0.425 4.385 3.960 -0.000 0.000 0.208 36 G HA3 0.425 4.385 3.960 -0.000 0.000 0.208 36 G C 1.102 175.919 174.900 -0.140 0.000 1.159 36 G CA 1.472 46.443 45.100 -0.215 0.000 0.784 36 G HN 1.758 nan 8.290 nan 0.000 0.535 37 G N -0.277 108.434 108.800 -0.148 0.000 2.728 37 G HA2 0.092 4.052 3.960 -0.000 0.000 0.223 37 G HA3 0.092 4.052 3.960 -0.000 0.000 0.223 37 G C 0.679 175.543 174.900 -0.060 0.000 1.379 37 G CA -0.144 44.912 45.100 -0.074 0.000 0.870 37 G HN 0.409 nan 8.290 nan 0.000 0.591 38 Q N 0.618 120.370 119.800 -0.080 0.000 2.402 38 Q HA 0.355 4.695 4.340 -0.000 0.000 0.238 38 Q C -0.311 175.657 176.000 -0.053 0.000 1.126 38 Q CA -0.260 55.514 55.803 -0.049 0.000 0.904 38 Q CB 0.047 28.758 28.738 -0.045 0.000 1.357 38 Q HN 0.559 nan 8.270 nan 0.000 0.491 39 H N 1.115 120.072 119.070 -0.188 0.000 4.305 39 H HA 0.355 4.910 4.556 -0.000 0.000 0.439 39 H C -0.371 174.727 175.328 -0.384 0.000 1.266 39 H CA -0.592 55.228 56.048 -0.380 0.000 0.824 39 H CB 0.638 30.138 29.762 -0.438 0.000 0.972 39 H HN 0.562 nan 8.280 nan 0.000 0.791 40 H N 0.445 119.356 119.070 -0.265 0.000 2.767 40 H HA 0.200 4.756 4.556 -0.000 0.000 0.380 40 H C 0.142 175.362 175.328 -0.181 0.000 1.409 40 H CA 0.575 56.316 56.048 -0.512 0.000 1.463 40 H CB 0.143 29.296 29.762 -1.014 0.000 1.514 40 H HN 0.474 nan 8.280 nan 0.000 0.619 41 H N 0.124 119.254 119.070 0.101 0.000 2.834 41 H HA 0.495 5.050 4.556 -0.000 0.000 0.369 41 H C 0.065 175.425 175.328 0.053 0.000 1.174 41 H CA -0.831 55.274 56.048 0.095 0.000 1.165 41 H CB 2.144 31.938 29.762 0.052 0.000 1.820 41 H HN 0.307 nan 8.280 nan 0.000 0.558 42 R N 1.273 121.881 120.500 0.179 0.000 2.451 42 R HA 0.373 4.713 4.340 -0.000 0.000 0.307 42 R C -0.620 175.708 176.300 0.046 0.000 0.965 42 R CA -0.646 55.507 56.100 0.089 0.000 0.865 42 R CB 2.177 32.522 30.300 0.074 0.000 1.174 42 R HN 0.449 nan 8.270 nan 0.000 0.455 43 I N 3.009 123.578 120.570 -0.001 0.000 2.428 43 I HA 0.178 4.348 4.170 -0.000 0.000 0.289 43 I C -0.633 175.425 176.117 -0.098 0.000 1.019 43 I CA -0.352 60.921 61.300 -0.046 0.000 1.351 43 I CB 0.803 38.763 38.000 -0.067 0.000 1.412 43 I HN 0.533 nan 8.210 nan 0.000 0.513 44 N N 8.608 127.231 118.700 -0.128 0.000 2.371 44 N HA 0.512 5.252 4.740 -0.000 0.000 0.291 44 N C -1.252 174.087 175.510 -0.286 0.000 1.053 44 N CA -0.602 52.293 53.050 -0.258 0.000 0.870 44 N CB 2.406 40.853 38.487 -0.066 0.000 1.503 44 N HN 0.440 nan 8.380 nan 0.000 0.485 45 M N 0.862 120.214 119.600 -0.413 0.000 2.501 45 M HA 0.306 4.786 4.480 -0.000 0.000 0.293 45 M C -1.131 174.926 176.300 -0.406 0.000 1.192 45 M CA -0.596 54.475 55.300 -0.382 0.000 0.886 45 M CB 2.366 34.718 32.600 -0.412 0.000 1.710 45 M HN 0.302 nan 8.290 nan 0.000 0.457 46 D N 1.594 121.770 120.400 -0.374 0.000 2.341 46 D HA 0.113 4.753 4.640 -0.000 0.000 0.245 46 D C 1.026 177.189 176.300 -0.228 0.000 1.106 46 D CA 0.036 53.829 54.000 -0.346 0.000 0.905 46 D CB 1.092 41.409 40.800 -0.806 0.000 1.202 46 D HN 0.503 nan 8.370 nan 0.000 0.426 47 K N 1.607 121.960 120.400 -0.080 0.000 2.365 47 K HA -0.176 4.143 4.320 -0.000 0.000 0.199 47 K C 1.515 178.154 176.600 0.065 0.000 1.045 47 K CA 0.928 57.217 56.287 0.003 0.000 0.962 47 K CB -0.339 32.164 32.500 0.005 0.000 0.759 47 K HN 0.698 nan 8.250 nan 0.000 0.469 48 Y N -0.864 119.384 120.300 -0.086 0.000 2.224 48 Y HA -0.209 4.340 4.550 -0.000 0.000 0.289 48 Y C 2.591 178.352 175.900 -0.230 0.000 1.146 48 Y CA 1.216 59.163 58.100 -0.256 0.000 1.182 48 Y CB -0.959 37.328 38.460 -0.289 0.000 0.983 48 Y HN 0.163 nan 8.280 nan 0.000 0.524 49 H N 2.050 121.177 119.070 0.096 0.000 2.321 49 H HA -0.055 4.501 4.556 -0.000 0.000 0.300 49 H C -0.822 174.474 175.328 -0.053 0.000 1.087 49 H CA 2.003 58.077 56.048 0.042 0.000 1.319 49 H CB -1.099 28.661 29.762 -0.003 0.000 1.379 49 H HN 0.282 nan 8.280 nan 0.000 0.501 50 P HA -0.047 nan 4.420 nan 0.000 0.218 50 P C 1.619 179.001 177.300 0.136 0.000 1.149 50 P CA 1.697 64.930 63.100 0.221 0.000 0.817 50 P CB -0.534 31.262 31.700 0.158 0.000 0.785 51 G N -1.400 107.414 108.800 0.023 0.000 2.402 51 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 51 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 51 G C 1.184 176.048 174.900 -0.060 0.000 1.162 51 G CA 0.497 45.573 45.100 -0.040 0.000 0.777 51 G HN 0.187 nan 8.290 nan 0.000 0.539 52 Y N -0.041 120.203 120.300 -0.093 0.000 2.181 52 Y HA 0.018 4.568 4.550 -0.000 0.000 0.288 52 Y C 2.354 178.239 175.900 -0.025 0.000 1.146 52 Y CA 0.823 58.830 58.100 -0.155 0.000 1.164 52 Y CB -0.386 37.837 38.460 -0.396 0.000 0.982 52 Y HN 0.158 nan 8.280 nan 0.000 0.515 53 F N -0.793 119.271 119.950 0.190 0.000 2.710 53 F HA 0.134 4.660 4.527 -0.000 0.000 0.298 53 F C 2.272 178.132 175.800 0.100 0.000 1.137 53 F CA 0.307 58.379 58.000 0.120 0.000 1.444 53 F CB -1.255 37.804 39.000 0.098 0.000 1.111 53 F HN -0.008 nan 8.300 nan 0.000 0.580 54 G N 1.173 110.127 108.800 0.257 0.000 2.446 54 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 54 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 54 G C 1.794 176.797 174.900 0.172 0.000 1.168 54 G CA 1.113 46.331 45.100 0.195 0.000 0.771 54 G HN 0.434 nan 8.290 nan 0.000 0.551 55 K N 0.574 121.032 120.400 0.096 0.000 2.026 55 K HA 0.041 4.361 4.320 -0.000 0.000 0.208 55 K C 1.782 178.449 176.600 0.111 0.000 1.048 55 K CA 1.351 57.666 56.287 0.046 0.000 0.929 55 K CB -1.020 31.366 32.500 -0.190 0.000 0.713 55 K HN 0.379 nan 8.250 nan 0.000 0.439 56 V N -1.481 118.506 119.914 0.123 0.000 3.894 56 V HA 0.418 4.538 4.120 -0.000 0.000 0.268 56 V C 1.178 177.320 176.094 0.081 0.000 0.956 56 V CA -0.239 62.120 62.300 0.098 0.000 0.843 56 V CB -0.725 31.161 31.823 0.104 0.000 1.198 56 V HN 0.569 nan 8.190 nan 0.000 0.393 57 G N -0.426 108.397 108.800 0.039 0.000 2.338 57 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.296 57 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.296 57 G C 0.096 175.003 174.900 0.011 0.000 1.040 57 G CA 0.826 45.943 45.100 0.029 0.000 1.004 57 G HN 0.944 nan 8.290 nan 0.000 0.509 58 M N -2.558 116.986 119.600 -0.094 0.000 1.794 58 M HA 0.055 4.535 4.480 -0.000 0.000 0.377 58 M C 0.893 177.056 176.300 -0.228 0.000 0.911 58 M CA 0.130 55.388 55.300 -0.070 0.000 1.154 58 M CB 0.029 32.708 32.600 0.132 0.000 2.342 58 M HN 0.300 nan 8.290 nan 0.000 0.902 59 R N 0.824 121.188 120.500 -0.227 0.000 2.404 59 R HA 0.253 4.593 4.340 -0.000 0.000 0.315 59 R C -1.368 174.726 176.300 -0.344 0.000 1.032 59 R CA 0.604 56.606 56.100 -0.164 0.000 0.992 59 R CB 0.207 30.465 30.300 -0.070 0.000 0.959 59 R HN -0.010 nan 8.270 nan 0.000 0.428 60 Y N 3.153 123.359 120.300 -0.158 0.000 2.373 60 Y HA 0.234 4.784 4.550 -0.000 0.000 0.336 60 Y C 0.167 175.870 175.900 -0.327 0.000 0.979 60 Y CA -1.329 56.482 58.100 -0.481 0.000 1.080 60 Y CB 0.932 39.155 38.460 -0.394 0.000 1.190 60 Y HN 0.395 nan 8.280 nan 0.000 0.446 61 F N 2.127 122.176 119.950 0.166 0.000 2.521 61 F HA 0.082 4.609 4.527 -0.000 0.000 0.298 61 F C 1.454 177.305 175.800 0.084 0.000 1.289 61 F CA -0.166 57.806 58.000 -0.048 0.000 1.315 61 F CB 0.079 38.936 39.000 -0.238 0.000 1.257 61 F HN 0.539 nan 8.300 nan 0.000 0.541 62 H N -1.077 118.149 119.070 0.261 0.000 2.534 62 H HA 0.693 5.249 4.556 -0.000 0.000 0.364 62 H C -0.103 175.291 175.328 0.109 0.000 1.328 62 H CA -1.061 55.080 56.048 0.156 0.000 1.415 62 H CB 1.683 31.528 29.762 0.139 0.000 1.573 62 H HN 0.524 nan 8.280 nan 0.000 0.601 63 K N -0.868 119.701 120.400 0.281 0.000 1.609 63 K HA -0.039 4.280 4.320 -0.000 0.000 0.286 63 K C 1.458 178.133 176.600 0.126 0.000 0.772 63 K CA 0.224 56.595 56.287 0.141 0.000 0.371 63 K CB -0.357 32.182 32.500 0.064 0.000 2.803 63 K HN 0.626 nan 8.250 nan 0.000 0.991 64 Q N 0.416 120.271 119.800 0.091 0.000 2.079 64 Q HA -0.041 4.299 4.340 -0.000 0.000 0.200 64 Q C -0.200 175.870 176.000 0.117 0.000 0.974 64 Q CA 1.435 57.288 55.803 0.084 0.000 0.840 64 Q CB 0.119 28.901 28.738 0.074 0.000 0.898 64 Q HN 0.362 nan 8.270 nan 0.000 0.430 65 Q N 0.142 120.042 119.800 0.166 0.000 2.407 65 Q HA 0.408 4.748 4.340 -0.000 0.000 0.214 65 Q C -0.223 175.871 176.000 0.156 0.000 1.043 65 Q CA 0.300 56.249 55.803 0.243 0.000 0.983 65 Q CB 0.341 29.294 28.738 0.358 0.000 1.211 65 Q HN 0.385 nan 8.270 nan 0.000 0.564 66 A N 0.108 122.986 122.820 0.096 0.000 2.311 66 A HA 0.058 4.377 4.320 -0.000 0.000 0.272 66 A C -0.310 177.174 177.584 -0.167 0.000 1.438 66 A CA -0.071 51.847 52.037 -0.198 0.000 0.819 66 A CB -0.246 18.279 19.000 -0.792 0.000 1.336 66 A HN 0.771 nan 8.150 nan 0.000 0.528 67 H N -0.739 118.086 119.070 -0.408 0.000 3.014 67 H HA 0.398 4.954 4.556 -0.000 0.000 0.266 67 H C -0.564 174.374 175.328 -0.650 0.000 1.455 67 H CA 0.567 56.298 56.048 -0.529 0.000 1.402 67 H CB -0.579 28.831 29.762 -0.587 0.000 1.626 67 H HN 0.620 nan 8.280 nan 0.000 0.520 68 F N 0.830 120.597 119.950 -0.306 0.000 1.674 68 F HA -0.223 4.304 4.527 -0.000 0.000 0.515 68 F C -0.219 175.638 175.800 0.096 0.000 0.494 68 F CA -0.505 57.394 58.000 -0.169 0.000 2.262 68 F CB -0.826 38.117 39.000 -0.095 0.000 3.120 68 F HN 0.369 nan 8.300 nan 0.000 0.231 69 W N 5.039 126.436 121.300 0.161 0.000 2.388 69 W HA 0.634 5.294 4.660 -0.000 0.000 0.308 69 W C -0.134 176.435 176.519 0.083 0.000 1.263 69 W CA -0.646 56.767 57.345 0.113 0.000 1.286 69 W CB 0.112 29.628 29.460 0.093 0.000 1.294 69 W HN -0.111 nan 8.180 nan 0.000 0.493 70 K N 3.785 124.355 120.400 0.283 0.000 2.468 70 K HA 0.391 4.711 4.320 -0.000 0.000 0.252 70 K C -2.609 174.060 176.600 0.116 0.000 0.932 70 K CA -1.925 54.474 56.287 0.186 0.000 0.794 70 K CB 2.746 35.352 32.500 0.176 0.000 1.241 70 K HN -0.088 nan 8.250 nan 0.000 0.428 71 P HA 0.091 nan 4.420 nan 0.000 0.276 71 P C -1.249 175.954 177.300 -0.161 0.000 1.243 71 P CA -0.398 62.683 63.100 -0.032 0.000 0.768 71 P CB 0.701 32.385 31.700 -0.026 0.000 0.856 72 V N 2.924 122.701 119.914 -0.229 0.000 2.733 72 V HA 0.331 4.451 4.120 -0.000 0.000 0.306 72 V C -0.387 175.482 176.094 -0.375 0.000 1.084 72 V CA -1.172 60.915 62.300 -0.355 0.000 0.905 72 V CB 1.677 33.371 31.823 -0.214 0.000 1.010 72 V HN 0.156 nan 8.190 nan 0.000 0.424 73 L N 3.424 124.402 121.223 -0.408 0.000 2.433 73 L HA 0.323 4.663 4.340 -0.000 0.000 0.275 73 L C 1.682 178.352 176.870 -0.333 0.000 1.128 73 L CA 0.462 55.078 54.840 -0.373 0.000 0.875 73 L CB -0.447 41.438 42.059 -0.290 0.000 1.171 73 L HN 0.706 nan 8.230 nan 0.000 0.463 74 N N 2.612 121.117 118.700 -0.325 0.000 2.309 74 N HA -0.178 4.562 4.740 -0.000 0.000 0.182 74 N C 1.757 177.165 175.510 -0.170 0.000 1.018 74 N CA 1.080 54.022 53.050 -0.181 0.000 0.876 74 N CB -0.034 38.444 38.487 -0.015 0.000 0.972 74 N HN 0.753 nan 8.380 nan 0.000 0.434 75 L N 0.077 121.199 121.223 -0.167 0.000 2.079 75 L HA -0.129 4.210 4.340 -0.000 0.000 0.210 75 L C 1.085 177.861 176.870 -0.157 0.000 1.081 75 L CA 1.862 56.620 54.840 -0.136 0.000 0.752 75 L CB -0.430 41.572 42.059 -0.095 0.000 0.896 75 L HN -0.021 nan 8.230 nan 0.000 0.433 76 D N -0.092 120.202 120.400 -0.176 0.000 2.317 76 D HA -0.150 4.490 4.640 -0.000 0.000 0.211 76 D C 1.827 177.998 176.300 -0.216 0.000 0.966 76 D CA 0.929 54.831 54.000 -0.164 0.000 0.876 76 D CB 0.214 40.922 40.800 -0.152 0.000 0.927 76 D HN 0.491 nan 8.370 nan 0.000 0.519 77 K N 0.115 120.355 120.400 -0.266 0.000 2.314 77 K HA 0.098 4.418 4.320 -0.000 0.000 0.198 77 K C 0.577 176.726 176.600 -0.751 0.000 1.045 77 K CA 0.144 56.213 56.287 -0.364 0.000 0.988 77 K CB 0.418 32.796 32.500 -0.203 0.000 0.783 77 K HN -0.008 nan 8.250 nan 0.000 0.484 78 L N 2.579 123.448 121.223 -0.589 0.000 2.264 78 L HA 0.254 4.593 4.340 -0.000 0.000 0.289 78 L C -0.245 176.296 176.870 -0.549 0.000 1.044 78 L CA -0.860 53.611 54.840 -0.615 0.000 0.807 78 L CB 0.735 42.614 42.059 -0.302 0.000 1.192 78 L HN 0.132 nan 8.230 nan 0.000 0.425 79 W N 2.204 123.520 121.300 0.027 0.000 2.218 79 W HA 0.081 4.741 4.660 -0.000 0.000 0.326 79 W C 1.230 177.736 176.519 -0.021 0.000 1.276 79 W CA -0.322 57.027 57.345 0.006 0.000 1.210 79 W CB 0.327 29.799 29.460 0.020 0.000 1.143 79 W HN 0.621 nan 8.180 nan 0.000 0.563 80 T N 1.225 115.867 114.554 0.146 0.000 4.252 80 T HA -0.267 4.083 4.350 -0.000 0.000 0.331 80 T C 0.969 175.658 174.700 -0.019 0.000 0.771 80 T CA 1.138 63.264 62.100 0.042 0.000 1.939 80 T CB -1.300 67.569 68.868 0.002 0.000 1.907 80 T HN 0.462 nan 8.240 nan 0.000 0.892 81 L N 0.677 121.885 121.223 -0.024 0.000 2.109 81 L HA 0.113 4.453 4.340 -0.000 0.000 0.207 81 L C 2.243 179.098 176.870 -0.025 0.000 1.086 81 L CA 2.119 56.932 54.840 -0.045 0.000 0.760 81 L CB -0.200 41.814 42.059 -0.075 0.000 0.910 81 L HN 0.690 nan 8.230 nan 0.000 0.437 82 I N -1.453 119.111 120.570 -0.011 0.000 2.286 82 I HA -0.069 4.101 4.170 -0.000 0.000 0.248 82 I C -0.437 175.682 176.117 0.003 0.000 1.115 82 I CA 0.853 62.153 61.300 -0.001 0.000 1.392 82 I CB -2.550 35.453 38.000 0.006 0.000 1.065 82 I HN 0.200 nan 8.210 nan 0.000 0.418 83 P HA -0.120 nan 4.420 nan 0.000 0.233 83 P C 0.544 177.853 177.300 0.014 0.000 1.167 83 P CA 0.854 63.956 63.100 0.004 0.000 0.770 83 P CB -0.370 31.319 31.700 -0.019 0.000 0.837 84 E N 1.462 121.655 120.200 -0.010 0.000 2.366 84 E HA -0.045 4.305 4.350 -0.000 0.000 0.266 84 E C 0.077 176.704 176.600 0.046 0.000 1.051 84 E CA 0.010 56.421 56.400 0.018 0.000 0.884 84 E CB 1.135 30.823 29.700 -0.021 0.000 1.006 84 E HN -0.125 nan 8.360 nan 0.000 0.417 85 D N 2.844 123.289 120.400 0.075 0.000 2.097 85 D HA -0.039 4.601 4.640 -0.000 0.000 0.197 85 D C -0.085 176.238 176.300 0.039 0.000 0.984 85 D CA 1.368 55.403 54.000 0.058 0.000 0.826 85 D CB 0.363 41.203 40.800 0.067 0.000 0.973 85 D HN 0.323 nan 8.370 nan 0.000 0.460 86 K N -1.041 119.379 120.400 0.034 0.000 2.551 86 K HA 0.314 4.634 4.320 -0.000 0.000 0.269 86 K C -1.495 175.104 176.600 -0.001 0.000 0.949 86 K CA -0.889 55.409 56.287 0.018 0.000 0.849 86 K CB 2.102 34.616 32.500 0.023 0.000 1.411 86 K HN -0.162 nan 8.250 nan 0.000 0.432 87 R N 2.647 123.138 120.500 -0.015 0.000 2.343 87 R HA 0.267 4.607 4.340 -0.000 0.000 0.320 87 R C -1.405 174.860 176.300 -0.058 0.000 0.956 87 R CA -0.369 55.704 56.100 -0.045 0.000 0.836 87 R CB 0.900 31.169 30.300 -0.051 0.000 1.151 87 R HN 0.609 nan 8.270 nan 0.000 0.450 88 D N 3.034 123.361 120.400 -0.122 0.000 2.350 88 D HA 0.144 4.784 4.640 -0.000 0.000 0.245 88 D C -0.737 175.332 176.300 -0.386 0.000 1.036 88 D CA -0.534 53.357 54.000 -0.182 0.000 0.848 88 D CB 2.396 43.123 40.800 -0.121 0.000 1.307 88 D HN 0.372 nan 8.370 nan 0.000 0.469 89 Q N 1.049 120.599 119.800 -0.417 0.000 2.282 89 Q HA 0.344 4.684 4.340 -0.000 0.000 0.260 89 Q C -1.275 174.371 176.000 -0.589 0.000 0.964 89 Q CA -0.269 55.227 55.803 -0.511 0.000 0.880 89 Q CB 1.011 29.428 28.738 -0.535 0.000 1.286 89 Q HN 0.327 nan 8.270 nan 0.000 0.445 90 Y N 2.475 122.688 120.300 -0.145 0.000 3.252 90 Y HA 0.696 5.245 4.550 -0.000 0.000 0.369 90 Y C -0.689 175.150 175.900 -0.101 0.000 1.223 90 Y CA -1.137 56.889 58.100 -0.123 0.000 1.036 90 Y CB 0.262 38.656 38.460 -0.110 0.000 1.152 90 Y HN 0.506 nan 8.280 nan 0.000 0.885 91 L N 1.036 122.342 121.223 0.138 0.000 2.845 91 L HA 0.284 4.624 4.340 -0.000 0.000 0.253 91 L C -1.167 175.811 176.870 0.180 0.000 0.959 91 L CA -0.644 54.259 54.840 0.105 0.000 1.001 91 L CB 0.394 42.497 42.059 0.074 0.000 1.374 91 L HN 0.578 nan 8.230 nan 0.000 0.469 92 K N 1.091 121.605 120.400 0.189 0.000 1.310 92 K HA -0.217 4.103 4.320 -0.000 0.000 0.650 92 K C 0.318 176.942 176.600 0.039 0.000 2.524 92 K CA 1.040 57.395 56.287 0.113 0.000 1.848 92 K CB -0.623 31.875 32.500 -0.003 0.000 2.662 92 K HN 0.629 nan 8.250 nan 0.000 0.321 93 S N -0.198 115.371 115.700 -0.219 0.000 2.582 93 S HA 0.622 5.091 4.470 -0.000 0.000 0.159 93 S C -0.446 174.005 174.600 -0.248 0.000 0.918 93 S CA 0.507 58.427 58.200 -0.467 0.000 1.287 93 S CB 0.485 63.361 63.200 -0.541 0.000 0.667 93 S HN 0.960 nan 8.310 nan 0.000 0.462 94 A N -0.326 122.388 122.820 -0.177 0.000 2.599 94 A HA 0.621 4.941 4.320 -0.000 0.000 0.294 94 A C -1.252 176.285 177.584 -0.078 0.000 1.055 94 A CA 0.016 51.989 52.037 -0.106 0.000 0.683 94 A CB 0.754 19.700 19.000 -0.091 0.000 1.278 94 A HN 1.700 nan 8.150 nan 0.000 0.412 95 S N 0.215 115.884 115.700 -0.051 0.000 2.862 95 S HA 0.349 4.819 4.470 -0.000 0.000 0.291 95 S C -0.953 173.631 174.600 -0.027 0.000 0.772 95 S CA -0.887 57.292 58.200 -0.035 0.000 0.762 95 S CB -0.282 62.897 63.200 -0.034 0.000 0.963 95 S HN 1.292 nan 8.310 nan 0.000 0.537 96 K N 1.896 122.285 120.400 -0.018 0.000 2.604 96 K HA 0.215 4.535 4.320 -0.000 0.000 0.278 96 K C 0.660 177.252 176.600 -0.014 0.000 0.975 96 K CA 2.077 58.356 56.287 -0.013 0.000 1.066 96 K CB -0.272 32.224 32.500 -0.008 0.000 0.840 96 K HN 0.823 nan 8.250 nan 0.000 0.491 97 E N -0.717 119.475 120.200 -0.012 0.000 6.028 97 E HA -0.188 4.162 4.350 -0.000 0.000 0.550 97 E C 0.087 176.679 176.600 -0.014 0.000 1.317 97 E CA 0.456 56.850 56.400 -0.011 0.000 3.039 97 E CB -1.176 28.518 29.700 -0.010 0.000 0.807 97 E HN 0.645 nan 8.360 nan 0.000 0.267 98 T N -0.284 114.261 114.554 -0.013 0.000 3.035 98 T HA 0.266 4.615 4.350 -0.000 0.000 0.268 98 T C 0.230 174.919 174.700 -0.018 0.000 1.109 98 T CA 1.785 63.876 62.100 -0.015 0.000 1.119 98 T CB -0.427 68.433 68.868 -0.014 0.000 0.900 98 T HN 1.274 nan 8.240 nan 0.000 0.503 99 A N 0.885 123.693 122.820 -0.021 0.000 2.434 99 A HA 0.236 4.556 4.320 -0.000 0.000 0.686 99 A C -2.801 174.765 177.584 -0.031 0.000 0.138 99 A CA -0.602 51.419 52.037 -0.026 0.000 0.026 99 A CB -1.064 17.918 19.000 -0.030 0.000 3.972 99 A HN 0.354 nan 8.150 nan 0.000 0.548 100 P HA 0.884 nan 4.420 nan 0.000 0.349 100 P C -0.578 176.690 177.300 -0.055 0.000 1.263 100 P CA -0.472 62.601 63.100 -0.044 0.000 0.783 100 P CB 1.261 32.937 31.700 -0.040 0.000 1.657 101 V N -0.425 119.450 119.914 -0.064 0.000 2.841 101 V HA 0.096 4.216 4.120 -0.000 0.000 0.251 101 V C -0.713 175.330 176.094 -0.084 0.000 1.757 101 V CA -0.383 61.873 62.300 -0.073 0.000 0.865 101 V CB 1.367 33.128 31.823 -0.104 0.000 1.254 101 V HN 0.452 nan 8.190 nan 0.000 0.483 102 I N 5.555 126.089 120.570 -0.060 0.000 2.337 102 I HA 0.558 4.727 4.170 -0.000 0.000 0.291 102 I C -0.519 175.521 176.117 -0.128 0.000 1.046 102 I CA 0.773 62.002 61.300 -0.119 0.000 1.324 102 I CB 0.295 38.275 38.000 -0.034 0.000 1.409 102 I HN 0.620 nan 8.210 nan 0.000 0.494 103 D N 3.691 123.912 120.400 -0.299 0.000 2.599 103 D HA 0.287 4.927 4.640 -0.000 0.000 0.252 103 D C -0.761 175.219 176.300 -0.532 0.000 1.232 103 D CA -0.268 53.536 54.000 -0.326 0.000 0.819 103 D CB 2.368 43.145 40.800 -0.037 0.000 1.401 103 D HN 0.443 nan 8.370 nan 0.000 0.429 104 T N -0.853 113.419 114.554 -0.469 0.000 3.438 104 T HA 0.390 4.740 4.350 -0.000 0.000 0.244 104 T C 0.890 175.585 174.700 -0.009 0.000 1.269 104 T CA -0.607 61.336 62.100 -0.262 0.000 1.371 104 T CB -0.461 68.238 68.868 -0.281 0.000 1.002 104 T HN 0.219 nan 8.240 nan 0.000 0.637 105 L N -0.082 121.146 121.223 0.009 0.000 2.584 105 L HA 0.903 5.243 4.340 -0.000 0.000 0.153 105 L C 0.653 177.537 176.870 0.023 0.000 1.336 105 L CA -0.255 54.615 54.840 0.050 0.000 2.295 105 L CB -1.393 40.702 42.059 0.060 0.000 2.581 105 L HN 0.887 nan 8.230 nan 0.000 0.640 106 A N -1.656 121.154 122.820 -0.017 0.000 2.434 106 A HA 0.600 4.920 4.320 -0.000 0.000 0.686 106 A C -0.311 177.109 177.584 -0.273 0.000 0.138 106 A CA -0.208 51.794 52.037 -0.059 0.000 0.025 106 A CB -1.916 17.183 19.000 0.166 0.000 3.973 106 A HN 2.498 nan 8.150 nan 0.000 0.548 107 A N 1.332 123.731 122.820 -0.702 0.000 2.456 107 A HA 1.014 5.334 4.320 -0.000 0.000 0.294 107 A C 1.308 178.321 177.584 -0.951 0.000 1.057 107 A CA 1.136 52.810 52.037 -0.605 0.000 0.623 107 A CB -0.592 18.203 19.000 -0.342 0.000 1.338 107 A HN 3.138 nan 8.150 nan 0.000 0.464 108 G N -1.305 107.185 108.800 -0.517 0.000 2.283 108 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.280 108 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.280 108 G C -0.314 174.432 174.900 -0.258 0.000 1.029 108 G CA 1.104 45.998 45.100 -0.344 0.000 0.840 108 G HN 1.434 nan 8.290 nan 0.000 0.505 109 Y N -0.446 119.791 120.300 -0.106 0.000 2.327 109 Y HA 0.511 5.061 4.550 -0.000 0.000 0.336 109 Y C 1.515 177.362 175.900 -0.089 0.000 1.035 109 Y CA -0.607 57.432 58.100 -0.101 0.000 1.165 109 Y CB 1.714 40.116 38.460 -0.096 0.000 1.181 109 Y HN 0.077 nan 8.280 nan 0.000 0.494 110 G N 1.896 110.753 108.800 0.095 0.000 3.141 110 G HA2 0.250 4.210 3.960 -0.000 0.000 0.218 110 G HA3 0.250 4.210 3.960 -0.000 0.000 0.218 110 G C -0.079 174.831 174.900 0.016 0.000 1.170 110 G CA 0.088 45.208 45.100 0.034 0.000 0.769 110 G HN 0.415 nan 8.290 nan 0.000 0.546 111 K N -0.510 119.893 120.400 0.006 0.000 2.738 111 K HA 0.404 4.724 4.320 -0.000 0.000 0.278 111 K C -2.191 174.342 176.600 -0.111 0.000 1.069 111 K CA -0.570 55.697 56.287 -0.034 0.000 0.942 111 K CB 0.314 32.799 32.500 -0.026 0.000 1.381 111 K HN 0.036 nan 8.250 nan 0.000 0.399 112 I N 4.053 124.547 120.570 -0.127 0.000 3.102 112 I HA 0.544 4.713 4.170 -0.000 0.000 0.310 112 I C -1.100 174.946 176.117 -0.117 0.000 1.246 112 I CA -1.106 60.060 61.300 -0.222 0.000 0.979 112 I CB 1.392 39.158 38.000 -0.391 0.000 1.267 112 I HN 0.655 nan 8.210 nan 0.000 0.451 113 L N 3.038 124.197 121.223 -0.105 0.000 2.569 113 L HA 0.525 4.864 4.340 -0.000 0.000 0.247 113 L C 1.222 178.059 176.870 -0.054 0.000 1.135 113 L CA -0.214 54.597 54.840 -0.048 0.000 0.812 113 L CB 0.681 42.730 42.059 -0.017 0.000 1.431 113 L HN 0.784 nan 8.230 nan 0.000 0.499 114 G N -1.079 107.699 108.800 -0.036 0.000 3.126 114 G HA2 0.098 4.058 3.960 -0.000 0.000 0.224 114 G HA3 0.098 4.058 3.960 -0.000 0.000 0.224 114 G C 0.837 175.717 174.900 -0.033 0.000 1.142 114 G CA -0.087 44.992 45.100 -0.034 0.000 0.759 114 G HN 0.502 nan 8.290 nan 0.000 0.550 115 K N 0.132 120.512 120.400 -0.033 0.000 2.469 115 K HA 0.212 4.532 4.320 -0.000 0.000 0.204 115 K C 1.586 178.166 176.600 -0.033 0.000 1.047 115 K CA 0.194 56.463 56.287 -0.030 0.000 1.072 115 K CB 1.423 33.907 32.500 -0.026 0.000 0.863 115 K HN 0.181 nan 8.250 nan 0.000 0.530 116 G N 1.250 110.019 108.800 -0.052 0.000 2.759 116 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.208 116 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.208 116 G C 1.401 176.241 174.900 -0.100 0.000 1.076 116 G CA -0.178 44.876 45.100 -0.077 0.000 0.789 116 G HN 0.153 nan 8.290 nan 0.000 0.546 117 R N 0.270 120.717 120.500 -0.088 0.000 2.066 117 R HA 0.288 4.628 4.340 -0.000 0.000 0.224 117 R C 2.132 178.399 176.300 -0.055 0.000 1.122 117 R CA 0.727 56.784 56.100 -0.072 0.000 0.974 117 R CB -0.573 29.692 30.300 -0.057 0.000 0.871 117 R HN 0.286 nan 8.270 nan 0.000 0.435 118 I N 1.429 121.970 120.570 -0.048 0.000 2.252 118 I HA -0.092 4.078 4.170 -0.000 0.000 0.245 118 I C -0.429 175.661 176.117 -0.044 0.000 1.102 118 I CA 0.849 62.124 61.300 -0.041 0.000 1.385 118 I CB -0.898 37.082 38.000 -0.034 0.000 1.064 118 I HN 0.193 nan 8.210 nan 0.000 0.414 119 P HA 0.017 nan 4.420 nan 0.000 0.252 119 P C 0.199 177.463 177.300 -0.060 0.000 1.211 119 P CA 0.252 63.325 63.100 -0.046 0.000 0.824 119 P CB -0.047 31.632 31.700 -0.036 0.000 1.077 120 N N 1.389 120.049 118.700 -0.066 0.000 2.438 120 N HA -0.016 4.724 4.740 -0.000 0.000 0.267 120 N C -0.305 175.141 175.510 -0.107 0.000 1.222 120 N CA 0.265 53.263 53.050 -0.086 0.000 0.930 120 N CB 0.043 38.485 38.487 -0.074 0.000 1.083 120 N HN -0.270 nan 8.380 nan 0.000 0.476 121 V N 6.173 125.996 119.914 -0.151 0.000 2.800 121 V HA -0.112 4.007 4.120 -0.000 0.000 0.299 121 V C -1.656 174.325 176.094 -0.188 0.000 1.151 121 V CA -0.462 61.721 62.300 -0.195 0.000 1.297 121 V CB -0.659 30.968 31.823 -0.327 0.000 0.835 121 V HN 0.700 nan 8.190 nan 0.000 0.484 122 P HA 0.073 nan 4.420 nan 0.000 0.261 122 P C -0.389 176.866 177.300 -0.075 0.000 1.158 122 P CA 0.681 63.733 63.100 -0.081 0.000 0.758 122 P CB 0.308 31.977 31.700 -0.050 0.000 0.763 123 V N 2.207 122.096 119.914 -0.043 0.000 3.182 123 V HA 0.467 4.587 4.120 -0.000 0.000 0.308 123 V C -0.195 175.900 176.094 0.002 0.000 1.240 123 V CA -1.067 61.218 62.300 -0.025 0.000 1.063 123 V CB 2.340 34.154 31.823 -0.016 0.000 1.076 123 V HN 0.380 nan 8.190 nan 0.000 0.446 124 I N 1.698 122.278 120.570 0.017 0.000 2.361 124 I HA 0.471 4.641 4.170 -0.000 0.000 0.282 124 I C -0.918 175.221 176.117 0.037 0.000 1.075 124 I CA -0.466 60.846 61.300 0.019 0.000 1.205 124 I CB 0.716 38.726 38.000 0.015 0.000 1.406 124 I HN 0.467 nan 8.210 nan 0.000 0.481 125 V N 7.366 127.312 119.914 0.053 0.000 2.408 125 V HA 0.318 4.437 4.120 -0.000 0.000 0.267 125 V C 0.018 176.163 176.094 0.084 0.000 1.047 125 V CA -0.228 62.143 62.300 0.117 0.000 0.937 125 V CB 1.186 33.049 31.823 0.066 0.000 0.999 125 V HN 0.587 nan 8.190 nan 0.000 0.472 126 K N 4.474 124.935 120.400 0.101 0.000 2.378 126 K HA 0.833 5.153 4.320 -0.000 0.000 0.252 126 K C -0.694 175.920 176.600 0.024 0.000 0.931 126 K CA -0.198 56.089 56.287 0.001 0.000 0.794 126 K CB 2.035 34.486 32.500 -0.080 0.000 1.181 126 K HN 0.726 nan 8.250 nan 0.000 0.425 127 A N 2.849 125.644 122.820 -0.041 0.000 2.354 127 A HA 0.811 5.131 4.320 -0.000 0.000 0.321 127 A C -0.810 176.676 177.584 -0.163 0.000 1.125 127 A CA -0.693 51.322 52.037 -0.037 0.000 0.799 127 A CB 1.231 20.211 19.000 -0.033 0.000 1.293 127 A HN 0.716 nan 8.150 nan 0.000 0.452 128 R N -0.200 120.219 120.500 -0.136 0.000 2.549 128 R HA 0.601 4.941 4.340 -0.000 0.000 0.259 128 R C 0.216 176.360 176.300 -0.260 0.000 1.095 128 R CA -0.265 55.703 56.100 -0.220 0.000 1.148 128 R CB -0.062 30.204 30.300 -0.057 0.000 1.181 128 R HN 0.641 nan 8.270 nan 0.000 0.571 129 F N -0.362 119.584 119.950 -0.005 0.000 2.134 129 F HA -0.166 4.360 4.527 -0.000 0.000 0.299 129 F C 2.175 177.975 175.800 0.001 0.000 1.097 129 F CA 1.364 59.362 58.000 -0.002 0.000 1.264 129 F CB -0.435 38.562 39.000 -0.005 0.000 1.001 129 F HN 0.276 nan 8.300 nan 0.000 0.479 130 V N -1.254 118.767 119.914 0.178 0.000 2.490 130 V HA -0.275 3.845 4.120 -0.000 0.000 0.250 130 V C 2.477 178.605 176.094 0.057 0.000 1.061 130 V CA 2.242 64.603 62.300 0.103 0.000 1.064 130 V CB -0.290 31.583 31.823 0.084 0.000 0.670 130 V HN 0.408 nan 8.190 nan 0.000 0.461 131 S N -0.786 114.933 115.700 0.032 0.000 2.383 131 S HA -0.197 4.272 4.470 -0.000 0.000 0.227 131 S C 1.928 176.536 174.600 0.013 0.000 1.026 131 S CA 1.891 60.100 58.200 0.015 0.000 0.981 131 S CB -0.164 63.036 63.200 0.000 0.000 0.818 131 S HN 0.735 nan 8.310 nan 0.000 0.472 132 K N 0.307 120.715 120.400 0.014 0.000 2.062 132 K HA 0.162 4.482 4.320 -0.000 0.000 0.205 132 K C 1.388 178.000 176.600 0.020 0.000 1.051 132 K CA 1.163 57.457 56.287 0.011 0.000 0.941 132 K CB -0.119 32.387 32.500 0.011 0.000 0.719 132 K HN 0.334 nan 8.250 nan 0.000 0.440 133 L N -2.224 119.018 121.223 0.031 0.000 4.029 133 L HA -0.321 4.019 4.340 -0.000 0.000 0.394 133 L C 0.995 177.882 176.870 0.028 0.000 0.733 133 L CA 0.977 55.834 54.840 0.029 0.000 2.638 133 L CB -1.073 40.998 42.059 0.020 0.000 1.037 133 L HN 0.221 nan 8.230 nan 0.000 0.655 134 A N -0.542 122.295 122.820 0.028 0.000 2.387 134 A HA 0.310 4.630 4.320 -0.000 0.000 0.234 134 A C 0.624 178.230 177.584 0.036 0.000 1.253 134 A CA 0.503 52.556 52.037 0.026 0.000 0.894 134 A CB -0.153 18.858 19.000 0.019 0.000 0.963 134 A HN 0.445 nan 8.150 nan 0.000 0.508 135 E N 1.812 122.043 120.200 0.052 0.000 2.376 135 E HA 0.161 4.511 4.350 -0.000 0.000 0.266 135 E C -0.539 176.095 176.600 0.058 0.000 1.009 135 E CA 0.374 56.821 56.400 0.078 0.000 0.902 135 E CB 0.305 30.079 29.700 0.124 0.000 0.972 135 E HN 0.271 nan 8.360 nan 0.000 0.439 136 E N 3.996 124.229 120.200 0.056 0.000 2.145 136 E HA 0.221 4.571 4.350 -0.000 0.000 0.270 136 E C -0.589 176.026 176.600 0.025 0.000 0.906 136 E CA -0.491 55.929 56.400 0.034 0.000 0.761 136 E CB 1.333 31.049 29.700 0.026 0.000 1.116 136 E HN 0.561 nan 8.360 nan 0.000 0.408 137 K N 2.319 122.723 120.400 0.008 0.000 3.165 137 K HA 0.349 4.669 4.320 -0.000 0.000 0.206 137 K C 0.342 176.935 176.600 -0.011 0.000 1.123 137 K CA -0.438 55.841 56.287 -0.013 0.000 0.978 137 K CB 0.192 32.671 32.500 -0.035 0.000 0.749 137 K HN 0.362 nan 8.250 nan 0.000 0.454 138 I N 2.700 123.268 120.570 -0.003 0.000 2.769 138 I HA -0.081 4.088 4.170 -0.000 0.000 0.285 138 I C 0.567 176.680 176.117 -0.008 0.000 1.173 138 I CA 0.784 62.082 61.300 -0.003 0.000 1.389 138 I CB -0.119 37.882 38.000 0.001 0.000 1.404 138 I HN 0.640 nan 8.210 nan 0.000 0.544 139 R N 3.950 124.444 120.500 -0.010 0.000 3.748 139 R HA -0.305 4.035 4.340 -0.000 0.000 0.513 139 R C 0.687 176.976 176.300 -0.019 0.000 0.241 139 R CA 1.182 57.274 56.100 -0.013 0.000 1.601 139 R CB -1.202 29.093 30.300 -0.009 0.000 0.984 139 R HN 1.378 nan 8.270 nan 0.000 0.573 140 A N -1.606 121.203 122.820 -0.019 0.000 5.938 140 A HA 0.102 4.422 4.320 -0.000 0.000 0.284 140 A C -0.186 177.377 177.584 -0.035 0.000 1.994 140 A CA 1.508 53.530 52.037 -0.024 0.000 0.717 140 A CB -1.825 17.160 19.000 -0.025 0.000 1.191 140 A HN 2.074 nan 8.150 nan 0.000 0.377 141 A N -1.041 121.751 122.820 -0.047 0.000 2.459 141 A HA 0.916 5.236 4.320 -0.000 0.000 0.296 141 A C 0.828 178.355 177.584 -0.095 0.000 1.039 141 A CA 1.013 53.013 52.037 -0.062 0.000 0.698 141 A CB 0.742 19.712 19.000 -0.051 0.000 1.261 141 A HN 3.205 nan 8.150 nan 0.000 0.405 142 G N 0.661 109.377 108.800 -0.140 0.000 3.209 142 G HA2 0.471 4.431 3.960 -0.000 0.000 0.686 142 G HA3 0.471 4.431 3.960 -0.000 0.000 0.686 142 G C 0.157 174.846 174.900 -0.351 0.000 1.065 142 G CA -0.072 44.886 45.100 -0.236 0.000 0.812 142 G HN 1.959 nan 8.290 nan 0.000 0.573 143 G N -0.978 107.459 108.800 -0.605 0.000 2.477 143 G HA2 0.847 4.807 3.960 -0.000 0.000 0.304 143 G HA3 0.847 4.807 3.960 -0.000 0.000 0.304 143 G C -0.428 174.254 174.900 -0.364 0.000 1.175 143 G CA -0.178 44.392 45.100 -0.883 0.000 0.907 143 G HN 1.596 nan 8.290 nan 0.000 0.509 144 V N 0.613 120.394 119.914 -0.223 0.000 2.752 144 V HA 0.192 4.312 4.120 -0.000 0.000 0.302 144 V C 0.116 176.185 176.094 -0.042 0.000 1.133 144 V CA -0.759 61.482 62.300 -0.098 0.000 0.919 144 V CB 1.656 33.430 31.823 -0.081 0.000 1.026 144 V HN 0.676 nan 8.190 nan 0.000 0.429 145 V N 3.079 122.991 119.914 -0.003 0.000 2.788 145 V HA 0.070 4.190 4.120 -0.000 0.000 0.307 145 V C 0.577 176.675 176.094 0.008 0.000 1.069 145 V CA -0.008 62.304 62.300 0.019 0.000 1.173 145 V CB 0.563 32.402 31.823 0.027 0.000 0.925 145 V HN 0.909 nan 8.190 nan 0.000 0.492 146 E N 3.489 123.695 120.200 0.010 0.000 2.344 146 E HA 0.484 4.834 4.350 -0.000 0.000 0.270 146 E C -0.716 175.887 176.600 0.004 0.000 1.021 146 E CA -0.012 56.390 56.400 0.004 0.000 0.887 146 E CB 0.732 30.433 29.700 0.000 0.000 0.997 146 E HN 0.402 nan 8.360 nan 0.000 0.429 147 L N 3.276 124.502 121.223 0.005 0.000 2.333 147 L HA 0.665 5.005 4.340 -0.000 0.000 0.263 147 L C -0.726 176.150 176.870 0.009 0.000 1.014 147 L CA -0.694 54.150 54.840 0.007 0.000 0.820 147 L CB 1.703 43.766 42.059 0.006 0.000 1.352 147 L HN 0.563 nan 8.230 nan 0.000 0.421 148 I N 0.352 120.929 120.570 0.012 0.000 2.743 148 I HA 0.705 4.875 4.170 -0.000 0.000 0.292 148 I C -0.943 175.183 176.117 0.015 0.000 1.343 148 I CA -0.373 60.936 61.300 0.015 0.000 1.038 148 I CB 1.758 39.770 38.000 0.020 0.000 1.311 148 I HN 0.734 nan 8.210 nan 0.000 0.426 149 A N 0.000 122.829 122.820 0.014 0.000 2.254 149 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 149 A CA 0.000 52.045 52.037 0.013 0.000 0.836 149 A CB 0.000 19.007 19.000 0.011 0.000 0.831 149 A HN 0.000 nan 8.150 nan 0.000 0.486