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 1mng_1_B DATA FIRST_RESID 1 DATA SEQUENCE PYPFKLPDLG YPYEALEPHI DAKTMEIHHQ KHHGAYVTNL NAALEKYPYL DATA SEQUENCE HGVEVEVLLR HLAALPQDIQ TAVRNNGGGH LNHSLFWRLL TPGGAKEPVG DATA SEQUENCE ELKKAIDEQF GGFQALKEKL TQAAMGRFGS GWAWLVKDPF GKLHVLSTPN DATA SEQUENCE QDNPVMEGFT PIVGIDVWEH AYYLKYQNRR ADYLQAIWNV LNWDVAEEFF DATA SEQUENCE KKA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.778 177.300 -0.870 0.000 1.155 1 P CA 0.000 62.899 63.100 -0.335 0.000 0.800 1 P CB 0.000 31.641 31.700 -0.098 0.000 0.726 2 Y N 1.880 121.675 120.300 -0.841 0.000 2.497 2 Y HA 0.418 4.968 4.550 0.001 0.000 0.334 2 Y C -2.077 173.529 175.900 -0.490 0.000 1.199 2 Y CA -0.434 57.193 58.100 -0.788 0.000 1.425 2 Y CB 0.282 38.438 38.460 -0.505 0.000 1.291 2 Y HN 0.089 nan 8.280 nan 0.000 0.562 3 P HA 0.186 nan 4.420 nan 0.000 0.285 3 P C -1.230 175.675 177.300 -0.658 0.000 1.259 3 P CA -0.159 62.195 63.100 -1.243 0.000 0.794 3 P CB 0.412 31.501 31.700 -1.018 0.000 0.940 4 F N 1.702 121.499 119.950 -0.255 0.000 2.444 4 F HA 0.273 4.800 4.527 0.001 0.000 0.331 4 F C 1.363 177.047 175.800 -0.194 0.000 1.167 4 F CA 0.411 58.310 58.000 -0.168 0.000 1.262 4 F CB 0.564 39.443 39.000 -0.201 0.000 1.196 4 F HN 0.065 nan 8.300 nan 0.000 0.583 5 K N 1.622 122.057 120.400 0.058 0.000 2.259 5 K HA 0.496 4.816 4.320 0.001 0.000 0.252 5 K C -1.408 175.205 176.600 0.022 0.000 0.936 5 K CA -1.163 55.126 56.287 0.004 0.000 0.810 5 K CB 2.133 34.648 32.500 0.026 0.000 1.143 5 K HN 0.373 nan 8.250 nan 0.000 0.427 6 L N 5.086 126.273 121.223 -0.060 0.000 2.361 6 L HA 0.246 4.587 4.340 0.001 0.000 0.278 6 L C -2.166 174.725 176.870 0.036 0.000 1.113 6 L CA -1.072 53.696 54.840 -0.120 0.000 0.849 6 L CB 0.072 41.978 42.059 -0.255 0.000 1.155 6 L HN 0.471 nan 8.230 nan 0.000 0.452 7 P HA 0.169 nan 4.420 nan 0.000 0.274 7 P C -1.070 176.375 177.300 0.241 0.000 1.231 7 P CA -0.435 62.803 63.100 0.231 0.000 0.790 7 P CB 0.700 32.609 31.700 0.348 0.000 0.951 8 D N 0.947 121.411 120.400 0.105 0.000 2.362 8 D HA 0.068 4.709 4.640 0.001 0.000 0.242 8 D C 1.585 177.752 176.300 -0.221 0.000 1.132 8 D CA -0.268 53.714 54.000 -0.031 0.000 0.907 8 D CB 0.741 41.491 40.800 -0.085 0.000 1.195 8 D HN 0.269 nan 8.370 nan 0.000 0.429 9 L N 1.152 121.976 121.223 -0.665 0.000 2.046 9 L HA -0.114 4.227 4.340 0.001 0.000 0.208 9 L C 1.689 178.095 176.870 -0.775 0.000 1.077 9 L CA 1.494 55.759 54.840 -0.959 0.000 0.747 9 L CB -0.382 40.865 42.059 -1.354 0.000 0.896 9 L HN 0.807 nan 8.230 nan 0.000 0.432 10 G N -1.427 107.055 108.800 -0.531 0.000 2.175 10 G HA2 -0.303 3.657 3.960 0.001 0.000 0.244 10 G HA3 -0.303 3.657 3.960 0.001 0.000 0.244 10 G C -0.049 174.764 174.900 -0.145 0.000 0.982 10 G CA 0.284 45.237 45.100 -0.246 0.000 0.641 10 G HN 0.480 nan 8.290 nan 0.000 0.527 11 Y N -2.585 117.608 120.300 -0.178 0.000 2.609 11 Y HA 0.731 5.281 4.550 0.001 0.000 0.336 11 Y C -2.864 172.883 175.900 -0.254 0.000 1.129 11 Y CA -3.114 54.890 58.100 -0.160 0.000 1.040 11 Y CB -0.064 38.339 38.460 -0.096 0.000 1.310 11 Y HN 0.051 nan 8.280 nan 0.000 0.460 12 P HA 0.089 nan 4.420 nan 0.000 0.269 12 P C -0.003 177.280 177.300 -0.028 0.000 1.209 12 P CA 0.030 63.052 63.100 -0.130 0.000 0.776 12 P CB 0.480 32.167 31.700 -0.023 0.000 0.876 13 Y N 1.119 121.423 120.300 0.006 0.000 2.384 13 Y HA -0.173 4.378 4.550 0.001 0.000 0.289 13 Y C 1.976 177.917 175.900 0.069 0.000 1.152 13 Y CA 1.193 59.304 58.100 0.018 0.000 1.258 13 Y CB -0.684 37.768 38.460 -0.013 0.000 0.979 13 Y HN 0.430 nan 8.280 nan 0.000 0.549 14 E N -0.678 119.639 120.200 0.195 0.000 2.479 14 E HA 0.187 4.538 4.350 0.001 0.000 0.193 14 E C 1.788 178.449 176.600 0.102 0.000 1.049 14 E CA 0.663 57.141 56.400 0.131 0.000 0.870 14 E CB -0.339 29.414 29.700 0.088 0.000 0.944 14 E HN 0.325 nan 8.360 nan 0.000 0.492 15 A N 1.321 124.212 122.820 0.119 0.000 2.121 15 A HA 0.025 4.346 4.320 0.001 0.000 0.218 15 A C 1.995 179.600 177.584 0.035 0.000 1.154 15 A CA 0.547 52.621 52.037 0.061 0.000 0.679 15 A CB -0.390 18.636 19.000 0.043 0.000 0.795 15 A HN 0.256 nan 8.150 nan 0.000 0.458 16 L N -0.406 120.864 121.223 0.079 0.000 2.728 16 L HA 0.173 4.513 4.340 0.001 0.000 0.238 16 L C -0.012 176.937 176.870 0.132 0.000 1.143 16 L CA -0.403 54.501 54.840 0.108 0.000 0.937 16 L CB -0.061 42.069 42.059 0.119 0.000 1.225 16 L HN 0.188 nan 8.230 nan 0.000 0.507 17 E N 2.639 122.878 120.200 0.065 0.000 2.398 17 E HA 0.050 4.400 4.350 0.001 0.000 0.263 17 E C -1.493 175.025 176.600 -0.136 0.000 1.046 17 E CA -0.937 55.459 56.400 -0.007 0.000 0.908 17 E CB 0.873 30.576 29.700 0.004 0.000 0.963 17 E HN 0.041 nan 8.360 nan 0.000 0.431 18 P HA 0.067 nan 4.420 nan 0.000 0.258 18 P C 0.462 177.670 177.300 -0.154 0.000 1.416 18 P CA 0.298 63.279 63.100 -0.199 0.000 0.927 18 P CB 0.275 31.863 31.700 -0.187 0.000 1.444 19 H N 0.423 119.565 119.070 0.120 0.000 2.333 19 H HA 0.179 4.735 4.556 0.001 0.000 0.302 19 H C 1.085 176.577 175.328 0.273 0.000 1.075 19 H CA 0.884 57.039 56.048 0.178 0.000 1.348 19 H CB 0.352 30.179 29.762 0.109 0.000 1.393 19 H HN 0.221 nan 8.280 nan 0.000 0.509 20 I N 2.714 123.480 120.570 0.327 0.000 2.533 20 I HA 0.056 4.226 4.170 0.001 0.000 0.290 20 I C -0.441 175.805 176.117 0.215 0.000 1.056 20 I CA -1.053 60.453 61.300 0.343 0.000 1.057 20 I CB 2.616 40.839 38.000 0.372 0.000 1.240 20 I HN 0.079 nan 8.210 nan 0.000 0.423 21 D N 5.350 125.848 120.400 0.163 0.000 2.372 21 D HA 0.107 4.748 4.640 0.001 0.000 0.243 21 D C 0.904 177.275 176.300 0.118 0.000 1.121 21 D CA -0.361 53.697 54.000 0.097 0.000 0.898 21 D CB 1.985 42.808 40.800 0.038 0.000 1.202 21 D HN 0.622 nan 8.370 nan 0.000 0.428 22 A N 2.688 125.566 122.820 0.096 0.000 1.940 22 A HA -0.249 4.071 4.320 0.001 0.000 0.219 22 A C 2.114 179.726 177.584 0.047 0.000 1.176 22 A CA 1.850 53.953 52.037 0.110 0.000 0.631 22 A CB -0.619 18.444 19.000 0.106 0.000 0.814 22 A HN 0.744 nan 8.150 nan 0.000 0.446 23 K N -0.957 119.458 120.400 0.025 0.000 2.057 23 K HA -0.129 4.191 4.320 0.001 0.000 0.207 23 K C 1.995 178.591 176.600 -0.007 0.000 1.049 23 K CA 1.826 58.105 56.287 -0.014 0.000 0.931 23 K CB -0.310 32.187 32.500 -0.006 0.000 0.714 23 K HN 0.426 nan 8.250 nan 0.000 0.440 24 T N 1.444 116.033 114.554 0.058 0.000 2.708 24 T HA -0.121 4.229 4.350 0.001 0.000 0.266 24 T C 1.794 176.596 174.700 0.171 0.000 1.037 24 T CA 1.310 63.480 62.100 0.116 0.000 1.146 24 T CB -0.055 68.910 68.868 0.162 0.000 0.865 24 T HN 0.164 nan 8.240 nan 0.000 0.435 25 M N 1.142 120.841 119.600 0.165 0.000 2.106 25 M HA -0.104 4.377 4.480 0.001 0.000 0.259 25 M C 2.292 178.513 176.300 -0.131 0.000 1.068 25 M CA 1.541 56.938 55.300 0.162 0.000 1.100 25 M CB -1.129 31.613 32.600 0.236 0.000 1.351 25 M HN 0.397 nan 8.290 nan 0.000 0.404 26 E N 0.500 120.420 120.200 -0.467 0.000 2.028 26 E HA -0.156 4.194 4.350 0.001 0.000 0.191 26 E C 2.069 178.445 176.600 -0.374 0.000 0.988 26 E CA 1.137 56.965 56.400 -0.954 0.000 0.799 26 E CB -0.024 29.155 29.700 -0.867 0.000 0.755 26 E HN 0.471 nan 8.360 nan 0.000 0.447 27 I N 0.192 120.670 120.570 -0.153 0.000 2.226 27 I HA -0.279 3.891 4.170 0.001 0.000 0.245 27 I C 2.565 178.751 176.117 0.114 0.000 1.100 27 I CA 1.440 62.713 61.300 -0.045 0.000 1.374 27 I CB -0.478 37.520 38.000 -0.003 0.000 1.057 27 I HN 0.315 nan 8.210 nan 0.000 0.413 28 H N -0.427 118.715 119.070 0.119 0.000 2.352 28 H HA -0.252 4.305 4.556 0.001 0.000 0.299 28 H C 2.452 177.977 175.328 0.329 0.000 1.097 28 H CA 1.809 58.017 56.048 0.268 0.000 1.311 28 H CB 0.123 30.155 29.762 0.449 0.000 1.377 28 H HN 0.378 nan 8.280 nan 0.000 0.504 29 H N -0.225 118.904 119.070 0.099 0.000 2.294 29 H HA -0.067 4.490 4.556 0.001 0.000 0.306 29 H C 2.030 177.349 175.328 -0.016 0.000 1.065 29 H CA 1.054 57.063 56.048 -0.064 0.000 1.343 29 H CB 0.482 29.962 29.762 -0.470 0.000 1.396 29 H HN 0.416 nan 8.280 nan 0.000 0.506 30 Q N 0.410 120.104 119.800 -0.177 0.000 2.083 30 Q HA -0.062 4.279 4.340 0.001 0.000 0.198 30 Q C 2.164 178.037 176.000 -0.211 0.000 0.969 30 Q CA 0.871 56.540 55.803 -0.223 0.000 0.838 30 Q CB 0.170 28.826 28.738 -0.137 0.000 0.900 30 Q HN 0.404 nan 8.270 nan 0.000 0.436 31 K N -0.521 119.758 120.400 -0.202 0.000 2.121 31 K HA 0.052 4.373 4.320 0.001 0.000 0.203 31 K C 2.014 178.368 176.600 -0.411 0.000 1.041 31 K CA 0.693 56.800 56.287 -0.301 0.000 0.969 31 K CB -0.284 31.998 32.500 -0.363 0.000 0.799 31 K HN 0.310 nan 8.250 nan 0.000 0.456 32 H N 0.018 118.913 119.070 -0.292 0.000 2.284 32 H HA -0.043 4.514 4.556 0.001 0.000 0.304 32 H C 2.197 177.134 175.328 -0.650 0.000 1.069 32 H CA 1.442 57.162 56.048 -0.546 0.000 1.327 32 H CB -0.284 29.141 29.762 -0.561 0.000 1.387 32 H HN 0.409 nan 8.280 nan 0.000 0.498 33 H N 0.171 119.084 119.070 -0.261 0.000 2.387 33 H HA -0.096 4.461 4.556 0.001 0.000 0.299 33 H C 2.351 177.620 175.328 -0.099 0.000 1.090 33 H CA 0.611 56.619 56.048 -0.067 0.000 1.332 33 H CB 0.054 29.969 29.762 0.255 0.000 1.386 33 H HN 0.383 nan 8.280 nan 0.000 0.516 34 G N 0.227 108.935 108.800 -0.154 0.000 2.440 34 G HA2 -0.322 3.638 3.960 0.001 0.000 0.218 34 G HA3 -0.322 3.638 3.960 0.001 0.000 0.218 34 G C 1.849 176.659 174.900 -0.150 0.000 1.154 34 G CA 0.809 45.787 45.100 -0.203 0.000 0.767 34 G HN 0.539 nan 8.290 nan 0.000 0.552 35 A N 0.141 122.828 122.820 -0.222 0.000 1.902 35 A HA 0.027 4.348 4.320 0.001 0.000 0.217 35 A C 2.245 179.796 177.584 -0.055 0.000 1.181 35 A CA 1.641 53.565 52.037 -0.188 0.000 0.623 35 A CB -0.633 18.192 19.000 -0.291 0.000 0.818 35 A HN 0.371 nan 8.150 nan 0.000 0.443 36 Y N -0.095 120.231 120.300 0.042 0.000 2.165 36 Y HA -0.163 4.387 4.550 0.001 0.000 0.286 36 Y C 2.652 178.577 175.900 0.042 0.000 1.155 36 Y CA 0.817 58.961 58.100 0.074 0.000 1.164 36 Y CB -1.236 37.308 38.460 0.139 0.000 0.978 36 Y HN 0.086 nan 8.280 nan 0.000 0.513 37 V N -0.578 119.433 119.914 0.161 0.000 2.295 37 V HA -0.300 3.821 4.120 0.001 0.000 0.246 37 V C 2.246 178.345 176.094 0.007 0.000 1.049 37 V CA 2.434 64.721 62.300 -0.022 0.000 1.024 37 V CB -1.123 30.618 31.823 -0.137 0.000 0.648 37 V HN 0.441 nan 8.190 nan 0.000 0.447 38 T N 0.545 115.100 114.554 0.001 0.000 2.684 38 T HA -0.198 4.152 4.350 0.001 0.000 0.267 38 T C 1.793 176.525 174.700 0.053 0.000 1.036 38 T CA 1.825 63.931 62.100 0.009 0.000 1.148 38 T CB -0.406 68.450 68.868 -0.019 0.000 0.863 38 T HN 0.439 nan 8.240 nan 0.000 0.436 39 N N 1.154 119.898 118.700 0.074 0.000 2.188 39 N HA -0.009 4.732 4.740 0.001 0.000 0.184 39 N C 1.742 177.319 175.510 0.112 0.000 1.018 39 N CA 0.522 53.631 53.050 0.097 0.000 0.858 39 N CB -0.672 37.889 38.487 0.122 0.000 0.989 39 N HN 0.206 nan 8.380 nan 0.000 0.426 40 L N 1.737 123.025 121.223 0.109 0.000 2.012 40 L HA -0.074 4.267 4.340 0.001 0.000 0.210 40 L C 1.539 178.525 176.870 0.192 0.000 1.073 40 L CA 1.732 56.634 54.840 0.103 0.000 0.748 40 L CB -0.915 41.148 42.059 0.006 0.000 0.891 40 L HN 0.058 nan 8.230 nan 0.000 0.431 41 N N 0.113 118.940 118.700 0.212 0.000 2.142 41 N HA -0.105 4.635 4.740 0.001 0.000 0.186 41 N C 1.838 177.511 175.510 0.272 0.000 1.023 41 N CA 1.519 54.752 53.050 0.306 0.000 0.852 41 N CB -0.469 38.107 38.487 0.147 0.000 0.998 41 N HN 0.526 nan 8.380 nan 0.000 0.424 42 A N 0.800 123.719 122.820 0.165 0.000 1.940 42 A HA -0.005 4.315 4.320 0.001 0.000 0.219 42 A C 2.308 179.971 177.584 0.132 0.000 1.176 42 A CA 1.945 54.059 52.037 0.129 0.000 0.631 42 A CB -0.693 18.361 19.000 0.090 0.000 0.814 42 A HN 0.325 nan 8.150 nan 0.000 0.446 43 A N -0.627 122.279 122.820 0.144 0.000 1.929 43 A HA 0.139 4.459 4.320 0.001 0.000 0.216 43 A C 2.022 179.714 177.584 0.181 0.000 1.176 43 A CA 1.221 53.347 52.037 0.149 0.000 0.628 43 A CB -0.410 18.668 19.000 0.130 0.000 0.816 43 A HN 0.450 nan 8.150 nan 0.000 0.444 44 L N -0.707 120.618 121.223 0.170 0.000 2.418 44 L HA -0.029 4.312 4.340 0.001 0.000 0.218 44 L C 2.342 179.201 176.870 -0.018 0.000 1.125 44 L CA 0.832 55.738 54.840 0.111 0.000 0.835 44 L CB -0.305 41.818 42.059 0.106 0.000 0.953 44 L HN 0.566 nan 8.230 nan 0.000 0.454 45 E N 1.443 121.640 120.200 -0.004 0.000 2.130 45 E HA -0.275 4.075 4.350 0.001 0.000 0.196 45 E C 1.691 178.303 176.600 0.020 0.000 0.998 45 E CA 1.587 57.981 56.400 -0.010 0.000 0.806 45 E CB 0.204 29.970 29.700 0.110 0.000 0.738 45 E HN 0.413 nan 8.360 nan 0.000 0.459 46 K N -0.593 119.779 120.400 -0.047 0.000 2.365 46 K HA -0.080 4.241 4.320 0.001 0.000 0.199 46 K C -0.060 176.254 176.600 -0.477 0.000 1.045 46 K CA 0.710 56.829 56.287 -0.280 0.000 0.962 46 K CB -0.021 32.212 32.500 -0.444 0.000 0.759 46 K HN 0.179 nan 8.250 nan 0.000 0.469 47 Y N -0.190 120.084 120.300 -0.044 0.000 2.863 47 Y HA 0.253 4.804 4.550 0.001 0.000 0.348 47 Y C -2.000 173.634 175.900 -0.443 0.000 1.028 47 Y CA -2.796 55.232 58.100 -0.120 0.000 1.213 47 Y CB 1.163 39.556 38.460 -0.113 0.000 1.120 47 Y HN -0.052 nan 8.280 nan 0.000 0.598 48 P HA -0.291 nan 4.420 nan 0.000 0.217 48 P C 1.405 178.383 177.300 -0.538 0.000 1.151 48 P CA 1.749 64.291 63.100 -0.930 0.000 0.849 48 P CB -0.121 31.377 31.700 -0.337 0.000 0.787 49 Y N -1.352 118.805 120.300 -0.238 0.000 2.569 49 Y HA -0.012 4.538 4.550 0.001 0.000 0.293 49 Y C 1.352 177.207 175.900 -0.075 0.000 1.144 49 Y CA 0.829 58.860 58.100 -0.115 0.000 1.321 49 Y CB -1.405 37.026 38.460 -0.048 0.000 0.982 49 Y HN -0.079 nan 8.280 nan 0.000 0.558 50 L N -0.109 120.788 121.223 -0.543 0.000 2.693 50 L HA 0.151 4.492 4.340 0.001 0.000 0.235 50 L C 1.422 178.276 176.870 -0.025 0.000 1.127 50 L CA 0.073 54.694 54.840 -0.365 0.000 0.914 50 L CB -0.379 41.409 42.059 -0.450 0.000 1.193 50 L HN 0.349 nan 8.230 nan 0.000 0.502 51 H N -0.466 118.523 119.070 -0.135 0.000 2.546 51 H HA 0.015 4.572 4.556 0.001 0.000 0.277 51 H C 1.828 177.160 175.328 0.006 0.000 1.004 51 H CA 0.474 56.482 56.048 -0.067 0.000 1.231 51 H CB 0.394 30.120 29.762 -0.059 0.000 1.382 51 H HN 0.387 nan 8.280 nan 0.000 0.580 52 G N 0.815 109.684 108.800 0.116 0.000 3.434 52 G HA2 0.224 4.185 3.960 0.001 0.000 0.258 52 G HA3 0.224 4.185 3.960 0.001 0.000 0.258 52 G C -0.072 174.866 174.900 0.065 0.000 1.128 52 G CA -0.122 45.023 45.100 0.075 0.000 0.792 52 G HN -0.008 nan 8.290 nan 0.000 0.539 53 V N 0.996 120.962 119.914 0.087 0.000 2.435 53 V HA 0.319 4.439 4.120 0.001 0.000 0.290 53 V C -0.226 175.982 176.094 0.191 0.000 1.030 53 V CA -1.247 61.116 62.300 0.104 0.000 0.881 53 V CB 1.835 33.700 31.823 0.071 0.000 0.983 53 V HN 0.102 nan 8.190 nan 0.000 0.445 54 E N 1.946 122.247 120.200 0.168 0.000 2.398 54 E HA 0.053 4.403 4.350 0.001 0.000 0.263 54 E C 1.048 177.784 176.600 0.227 0.000 1.046 54 E CA 0.075 56.613 56.400 0.230 0.000 0.908 54 E CB 1.434 31.218 29.700 0.139 0.000 0.963 54 E HN 0.425 nan 8.360 nan 0.000 0.431 55 V N 3.220 123.276 119.914 0.237 0.000 2.392 55 V HA -0.316 3.804 4.120 0.001 0.000 0.249 55 V C 1.500 177.587 176.094 -0.012 0.000 1.059 55 V CA 2.322 64.635 62.300 0.020 0.000 1.051 55 V CB -0.109 31.589 31.823 -0.208 0.000 0.658 55 V HN 0.597 nan 8.190 nan 0.000 0.455 56 E N -0.260 119.935 120.200 -0.008 0.000 2.085 56 E HA -0.174 4.177 4.350 0.001 0.000 0.194 56 E C 2.106 178.706 176.600 -0.000 0.000 0.994 56 E CA 1.665 58.040 56.400 -0.041 0.000 0.801 56 E CB -0.405 29.266 29.700 -0.048 0.000 0.743 56 E HN 0.544 nan 8.360 nan 0.000 0.453 57 V N 0.831 120.779 119.914 0.056 0.000 2.358 57 V HA -0.231 3.890 4.120 0.001 0.000 0.246 57 V C 2.183 178.370 176.094 0.156 0.000 1.047 57 V CA 1.404 63.778 62.300 0.123 0.000 1.035 57 V CB -0.464 31.421 31.823 0.104 0.000 0.658 57 V HN 0.259 nan 8.190 nan 0.000 0.452 58 L N -0.680 120.596 121.223 0.087 0.000 2.042 58 L HA -0.199 4.141 4.340 0.001 0.000 0.210 58 L C 2.381 179.267 176.870 0.027 0.000 1.076 58 L CA 1.568 56.444 54.840 0.060 0.000 0.749 58 L CB -0.537 41.544 42.059 0.037 0.000 0.893 58 L HN 0.303 nan 8.230 nan 0.000 0.432 59 L N -0.839 120.373 121.223 -0.019 0.000 2.217 59 L HA -0.134 4.206 4.340 0.001 0.000 0.211 59 L C 2.649 179.461 176.870 -0.097 0.000 1.107 59 L CA 0.926 55.727 54.840 -0.065 0.000 0.783 59 L CB -0.407 41.591 42.059 -0.103 0.000 0.919 59 L HN 0.216 nan 8.230 nan 0.000 0.442 60 R N -0.912 119.516 120.500 -0.120 0.000 2.236 60 R HA -0.043 4.297 4.340 0.001 0.000 0.208 60 R C 0.408 176.410 176.300 -0.498 0.000 1.036 60 R CA 0.659 56.581 56.100 -0.296 0.000 1.001 60 R CB 0.042 30.133 30.300 -0.348 0.000 0.896 60 R HN 0.439 nan 8.270 nan 0.000 0.464 61 H N -0.643 118.402 119.070 -0.042 0.000 2.505 61 H HA 0.176 4.732 4.556 0.001 0.000 0.260 61 H C 1.007 176.316 175.328 -0.032 0.000 1.168 61 H CA -0.234 55.795 56.048 -0.032 0.000 0.945 61 H CB 0.371 30.119 29.762 -0.022 0.000 1.800 61 H HN -0.045 nan 8.280 nan 0.000 0.586 62 L N 0.103 121.330 121.223 0.007 0.000 2.081 62 L HA -0.233 4.108 4.340 0.001 0.000 0.212 62 L C 2.438 179.313 176.870 0.008 0.000 1.080 62 L CA 1.433 56.273 54.840 0.001 0.000 0.754 62 L CB -0.238 41.808 42.059 -0.022 0.000 0.893 62 L HN 0.516 nan 8.230 nan 0.000 0.433 63 A N -0.519 122.307 122.820 0.010 0.000 2.125 63 A HA -0.067 4.253 4.320 0.001 0.000 0.219 63 A C 2.361 179.958 177.584 0.023 0.000 1.156 63 A CA 1.471 53.515 52.037 0.012 0.000 0.671 63 A CB -0.477 18.526 19.000 0.006 0.000 0.794 63 A HN 0.428 nan 8.150 nan 0.000 0.459 64 A N -0.647 122.201 122.820 0.046 0.000 2.123 64 A HA 0.389 4.709 4.320 0.001 0.000 0.214 64 A C 0.966 178.564 177.584 0.024 0.000 1.152 64 A CA -0.104 51.961 52.037 0.045 0.000 0.728 64 A CB -0.265 18.779 19.000 0.072 0.000 0.814 64 A HN 0.431 nan 8.150 nan 0.000 0.464 65 L N 0.591 121.812 121.223 -0.002 0.000 2.439 65 L HA 0.216 4.556 4.340 0.001 0.000 0.269 65 L C -2.266 174.552 176.870 -0.087 0.000 1.179 65 L CA -1.961 52.842 54.840 -0.062 0.000 0.828 65 L CB -0.063 41.949 42.059 -0.078 0.000 1.106 65 L HN 0.007 nan 8.230 nan 0.000 0.467 66 P HA -0.080 nan 4.420 nan 0.000 0.264 66 P C 0.093 177.350 177.300 -0.071 0.000 1.179 66 P CA -0.086 62.913 63.100 -0.169 0.000 0.763 66 P CB 0.362 31.784 31.700 -0.463 0.000 0.806 67 Q N 2.683 122.477 119.800 -0.010 0.000 2.291 67 Q HA -0.179 4.161 4.340 0.001 0.000 0.206 67 Q C 0.935 176.953 176.000 0.031 0.000 0.976 67 Q CA 1.599 57.409 55.803 0.012 0.000 0.875 67 Q CB -0.840 27.910 28.738 0.020 0.000 0.927 67 Q HN 0.597 nan 8.270 nan 0.000 0.450 68 D N 1.170 121.604 120.400 0.057 0.000 2.363 68 D HA -0.077 4.564 4.640 0.001 0.000 0.220 68 D C 1.688 178.040 176.300 0.088 0.000 0.994 68 D CA 0.483 54.534 54.000 0.085 0.000 0.890 68 D CB -0.183 40.691 40.800 0.124 0.000 0.906 68 D HN 0.599 nan 8.370 nan 0.000 0.530 69 I N -4.147 116.457 120.570 0.056 0.000 4.240 69 I HA 0.188 4.359 4.170 0.001 0.000 0.331 69 I C 1.853 177.983 176.117 0.022 0.000 1.381 69 I CA -0.555 60.778 61.300 0.055 0.000 1.136 69 I CB 0.171 38.216 38.000 0.074 0.000 1.137 69 I HN -0.287 nan 8.210 nan 0.000 0.411 70 Q N 1.741 121.545 119.800 0.006 0.000 2.014 70 Q HA -0.173 4.167 4.340 0.001 0.000 0.207 70 Q C 2.007 178.016 176.000 0.015 0.000 0.993 70 Q CA 3.038 58.842 55.803 0.003 0.000 0.850 70 Q CB -0.405 28.335 28.738 0.003 0.000 0.916 70 Q HN 0.594 nan 8.270 nan 0.000 0.417 71 T N 0.879 115.450 114.554 0.028 0.000 2.746 71 T HA -0.174 4.177 4.350 0.001 0.000 0.267 71 T C 1.901 176.628 174.700 0.045 0.000 1.039 71 T CA 1.257 63.379 62.100 0.038 0.000 1.142 71 T CB -0.393 68.503 68.868 0.046 0.000 0.866 71 T HN 0.424 nan 8.240 nan 0.000 0.444 72 A N 1.090 123.942 122.820 0.053 0.000 1.883 72 A HA -0.081 4.240 4.320 0.001 0.000 0.217 72 A C 2.612 180.224 177.584 0.046 0.000 1.186 72 A CA 1.637 53.713 52.037 0.064 0.000 0.624 72 A CB -1.081 17.965 19.000 0.078 0.000 0.822 72 A HN 0.365 nan 8.150 nan 0.000 0.444 73 V N 0.026 119.957 119.914 0.028 0.000 2.358 73 V HA -0.235 3.886 4.120 0.001 0.000 0.246 73 V C 2.627 178.708 176.094 -0.022 0.000 1.047 73 V CA 2.179 64.480 62.300 0.002 0.000 1.035 73 V CB -0.872 30.950 31.823 -0.003 0.000 0.658 73 V HN 0.672 nan 8.190 nan 0.000 0.452 74 R N 0.474 120.966 120.500 -0.013 0.000 2.080 74 R HA -0.201 4.139 4.340 0.001 0.000 0.236 74 R C 2.244 178.525 176.300 -0.033 0.000 1.137 74 R CA 2.211 58.296 56.100 -0.025 0.000 0.943 74 R CB -0.279 30.019 30.300 -0.004 0.000 0.846 74 R HN 0.517 nan 8.270 nan 0.000 0.431 75 N N 0.508 119.207 118.700 -0.002 0.000 2.106 75 N HA -0.107 4.634 4.740 0.001 0.000 0.188 75 N C 1.326 176.772 175.510 -0.106 0.000 1.029 75 N CA 1.370 54.417 53.050 -0.005 0.000 0.848 75 N CB -0.425 38.107 38.487 0.075 0.000 1.007 75 N HN 0.351 nan 8.380 nan 0.000 0.423 76 N N 0.065 118.742 118.700 -0.039 0.000 2.368 76 N HA 0.012 4.753 4.740 0.001 0.000 0.176 76 N C 1.773 177.249 175.510 -0.058 0.000 1.021 76 N CA 0.742 53.778 53.050 -0.024 0.000 0.888 76 N CB -0.173 38.385 38.487 0.118 0.000 0.995 76 N HN 0.233 nan 8.380 nan 0.000 0.437 77 G N 0.890 109.645 108.800 -0.076 0.000 2.404 77 G HA2 -0.152 3.809 3.960 0.001 0.000 0.215 77 G HA3 -0.152 3.809 3.960 0.001 0.000 0.215 77 G C 1.583 176.399 174.900 -0.139 0.000 1.174 77 G CA 1.034 46.066 45.100 -0.113 0.000 0.780 77 G HN 0.367 nan 8.290 nan 0.000 0.537 78 G N 0.868 109.568 108.800 -0.165 0.000 2.440 78 G HA2 0.018 3.978 3.960 0.001 0.000 0.218 78 G HA3 0.018 3.978 3.960 0.001 0.000 0.218 78 G C 1.791 176.507 174.900 -0.306 0.000 1.154 78 G CA 1.450 46.417 45.100 -0.221 0.000 0.767 78 G HN 0.608 nan 8.290 nan 0.000 0.552 79 G N 0.029 108.595 108.800 -0.390 0.000 2.446 79 G HA2 -0.294 3.667 3.960 0.001 0.000 0.217 79 G HA3 -0.294 3.667 3.960 0.001 0.000 0.217 79 G C 1.612 176.433 174.900 -0.132 0.000 1.168 79 G CA 1.480 46.225 45.100 -0.592 0.000 0.771 79 G HN 0.554 nan 8.290 nan 0.000 0.551 80 H N 0.277 119.280 119.070 -0.112 0.000 2.290 80 H HA -0.015 4.541 4.556 0.001 0.000 0.298 80 H C 2.344 177.619 175.328 -0.089 0.000 1.087 80 H CA 1.570 57.647 56.048 0.047 0.000 1.291 80 H CB -0.483 29.310 29.762 0.051 0.000 1.369 80 H HN 0.211 nan 8.280 nan 0.000 0.492 81 L N 0.577 121.585 121.223 -0.359 0.000 2.046 81 L HA -0.142 4.199 4.340 0.001 0.000 0.208 81 L C 1.737 178.343 176.870 -0.440 0.000 1.077 81 L CA 1.670 56.254 54.840 -0.427 0.000 0.747 81 L CB -0.827 41.033 42.059 -0.332 0.000 0.896 81 L HN 0.274 nan 8.230 nan 0.000 0.432 82 N N -0.795 117.573 118.700 -0.553 0.000 2.084 82 N HA -0.191 4.550 4.740 0.001 0.000 0.190 82 N C 1.841 176.805 175.510 -0.910 0.000 1.030 82 N CA 1.835 54.339 53.050 -0.910 0.000 0.849 82 N CB -0.544 36.982 38.487 -1.601 0.000 1.012 82 N HN 0.532 nan 8.380 nan 0.000 0.423 83 H N -0.086 118.597 119.070 -0.645 0.000 2.423 83 H HA 0.148 4.704 4.556 0.001 0.000 0.297 83 H C 2.101 176.949 175.328 -0.801 0.000 1.075 83 H CA 1.310 56.906 56.048 -0.754 0.000 1.342 83 H CB -0.001 29.252 29.762 -0.848 0.000 1.395 83 H HN 0.111 nan 8.280 nan 0.000 0.530 84 S N 0.198 115.701 115.700 -0.329 0.000 2.368 84 S HA -0.114 4.356 4.470 0.001 0.000 0.225 84 S C 2.116 176.714 174.600 -0.004 0.000 1.030 84 S CA 0.979 59.185 58.200 0.011 0.000 0.999 84 S CB -0.199 62.988 63.200 -0.022 0.000 0.844 84 S HN 0.264 nan 8.310 nan 0.000 0.459 85 L N -0.200 120.954 121.223 -0.115 0.000 2.056 85 L HA -0.057 4.284 4.340 0.001 0.000 0.207 85 L C 2.230 179.188 176.870 0.147 0.000 1.078 85 L CA 1.103 55.938 54.840 -0.007 0.000 0.749 85 L CB -0.516 41.473 42.059 -0.117 0.000 0.901 85 L HN 0.225 nan 8.230 nan 0.000 0.433 86 F N 0.065 119.890 119.950 -0.209 0.000 2.095 86 F HA -0.240 4.288 4.527 0.001 0.000 0.298 86 F C 2.088 177.908 175.800 0.033 0.000 1.104 86 F CA 1.339 59.245 58.000 -0.156 0.000 1.232 86 F CB -0.599 38.220 39.000 -0.301 0.000 0.987 86 F HN 0.030 nan 8.300 nan 0.000 0.475 87 W N 0.313 121.765 121.300 0.254 0.000 2.363 87 W HA -0.148 4.513 4.660 0.001 0.000 0.296 87 W C 2.553 179.200 176.519 0.213 0.000 1.212 87 W CA 0.631 58.086 57.345 0.183 0.000 1.260 87 W CB -0.524 29.040 29.460 0.174 0.000 1.131 87 W HN -0.183 nan 8.180 nan 0.000 0.530 88 R N 0.521 121.259 120.500 0.396 0.000 2.081 88 R HA -0.123 4.218 4.340 0.001 0.000 0.235 88 R C 2.037 178.435 176.300 0.162 0.000 1.131 88 R CA 1.252 57.533 56.100 0.301 0.000 0.960 88 R CB -1.060 29.458 30.300 0.363 0.000 0.856 88 R HN 0.327 nan 8.270 nan 0.000 0.436 89 L N 0.814 122.120 121.223 0.139 0.000 2.275 89 L HA -0.099 4.241 4.340 0.001 0.000 0.215 89 L C 1.936 178.733 176.870 -0.122 0.000 1.119 89 L CA 0.797 55.628 54.840 -0.015 0.000 0.790 89 L CB -0.115 41.964 42.059 0.033 0.000 0.919 89 L HN 0.162 nan 8.230 nan 0.000 0.443 90 L N -1.188 119.977 121.223 -0.097 0.000 2.607 90 L HA 0.093 4.434 4.340 0.001 0.000 0.228 90 L C 0.559 177.244 176.870 -0.309 0.000 1.123 90 L CA -0.264 54.462 54.840 -0.190 0.000 0.890 90 L CB -0.417 41.535 42.059 -0.178 0.000 1.103 90 L HN 0.054 nan 8.230 nan 0.000 0.468 91 T N 2.592 117.042 114.554 -0.173 0.000 2.866 91 T HA 0.069 4.420 4.350 0.001 0.000 0.293 91 T C -2.167 172.354 174.700 -0.298 0.000 1.005 91 T CA -0.607 61.340 62.100 -0.256 0.000 1.162 91 T CB 0.349 69.230 68.868 0.021 0.000 0.968 91 T HN -0.014 nan 8.240 nan 0.000 0.530 92 P HA 0.321 nan 4.420 nan 0.000 0.272 92 P C 0.975 178.211 177.300 -0.106 0.000 1.223 92 P CA 0.277 63.245 63.100 -0.219 0.000 0.784 92 P CB 0.426 31.998 31.700 -0.214 0.000 0.923 93 G N 0.260 109.021 108.800 -0.064 0.000 2.157 93 G HA2 -0.097 3.863 3.960 0.001 0.000 0.239 93 G HA3 -0.097 3.863 3.960 0.001 0.000 0.239 93 G C 0.487 175.376 174.900 -0.018 0.000 0.982 93 G CA -0.215 44.867 45.100 -0.031 0.000 0.650 93 G HN 0.895 nan 8.290 nan 0.000 0.527 94 G N -0.454 108.333 108.800 -0.022 0.000 2.552 94 G HA2 0.810 4.771 3.960 0.001 0.000 0.318 94 G HA3 0.810 4.771 3.960 0.001 0.000 0.318 94 G C 0.562 175.483 174.900 0.035 0.000 1.240 94 G CA 0.202 45.300 45.100 -0.002 0.000 1.002 94 G HN 1.546 nan 8.290 nan 0.000 0.493 95 A N -0.540 122.317 122.820 0.062 0.000 2.531 95 A HA 0.293 4.614 4.320 0.001 0.000 0.236 95 A C 1.029 178.728 177.584 0.192 0.000 1.062 95 A CA 0.240 52.330 52.037 0.089 0.000 0.760 95 A CB 0.220 19.265 19.000 0.075 0.000 0.995 95 A HN 0.651 nan 8.150 nan 0.000 0.501 96 K N 0.775 121.256 120.400 0.135 0.000 2.404 96 K HA 0.121 4.442 4.320 0.001 0.000 0.194 96 K C -0.074 176.558 176.600 0.054 0.000 1.023 96 K CA 0.554 56.963 56.287 0.203 0.000 1.094 96 K CB 0.327 32.898 32.500 0.119 0.000 0.841 96 K HN 0.793 nan 8.250 nan 0.000 0.523 97 E N 0.268 120.295 120.200 -0.288 0.000 2.408 97 E HA 0.282 4.633 4.350 0.001 0.000 0.275 97 E C -2.851 173.059 176.600 -1.151 0.000 0.935 97 E CA -2.524 53.266 56.400 -1.016 0.000 0.775 97 E CB 2.235 31.563 29.700 -0.619 0.000 1.277 97 E HN -0.227 nan 8.360 nan 0.000 0.455 98 P HA -0.019 nan 4.420 nan 0.000 0.267 98 P C -0.843 176.204 177.300 -0.422 0.000 1.200 98 P CA 0.020 62.548 63.100 -0.953 0.000 0.772 98 P CB 0.513 31.612 31.700 -1.002 0.000 0.855 99 V N -1.114 118.700 119.914 -0.166 0.000 3.160 99 V HA 0.930 5.050 4.120 0.001 0.000 0.310 99 V C 0.489 176.555 176.094 -0.046 0.000 1.181 99 V CA -0.132 62.111 62.300 -0.095 0.000 1.047 99 V CB 1.008 32.810 31.823 -0.034 0.000 1.068 99 V HN 0.898 nan 8.190 nan 0.000 0.441 100 G N 0.950 109.734 108.800 -0.026 0.000 2.582 100 G HA2 -0.229 3.732 3.960 0.001 0.000 0.288 100 G HA3 -0.229 3.732 3.960 0.001 0.000 0.288 100 G C 0.548 175.454 174.900 0.010 0.000 1.247 100 G CA 0.796 45.902 45.100 0.010 0.000 0.972 100 G HN 1.061 nan 8.290 nan 0.000 0.557 101 E N -0.417 119.831 120.200 0.080 0.000 2.110 101 E HA -0.090 4.260 4.350 0.001 0.000 0.193 101 E C 2.685 179.223 176.600 -0.103 0.000 0.988 101 E CA 1.455 57.938 56.400 0.138 0.000 0.804 101 E CB -0.246 29.679 29.700 0.375 0.000 0.745 101 E HN 0.453 nan 8.360 nan 0.000 0.458 102 L N 1.663 122.690 121.223 -0.325 0.000 2.093 102 L HA -0.115 4.225 4.340 0.001 0.000 0.208 102 L C 2.255 178.918 176.870 -0.346 0.000 1.085 102 L CA 1.770 56.173 54.840 -0.729 0.000 0.755 102 L CB -0.391 41.414 42.059 -0.423 0.000 0.904 102 L HN -0.051 nan 8.230 nan 0.000 0.435 103 K N -0.329 119.950 120.400 -0.201 0.000 2.032 103 K HA -0.259 4.061 4.320 0.001 0.000 0.209 103 K C 2.191 178.718 176.600 -0.122 0.000 1.048 103 K CA 1.858 58.038 56.287 -0.178 0.000 0.927 103 K CB -0.056 32.349 32.500 -0.158 0.000 0.712 103 K HN 0.236 nan 8.250 nan 0.000 0.441 104 K N 0.125 120.473 120.400 -0.088 0.000 2.032 104 K HA -0.150 4.170 4.320 0.001 0.000 0.209 104 K C 2.045 178.623 176.600 -0.036 0.000 1.048 104 K CA 1.620 57.884 56.287 -0.040 0.000 0.927 104 K CB -0.233 32.269 32.500 0.003 0.000 0.712 104 K HN 0.280 nan 8.250 nan 0.000 0.441 105 A N 0.794 123.572 122.820 -0.069 0.000 1.902 105 A HA -0.139 4.182 4.320 0.001 0.000 0.217 105 A C 2.143 179.714 177.584 -0.020 0.000 1.181 105 A CA 1.345 53.359 52.037 -0.039 0.000 0.623 105 A CB -0.572 18.382 19.000 -0.076 0.000 0.818 105 A HN 0.208 nan 8.150 nan 0.000 0.443 106 I N -0.117 120.447 120.570 -0.009 0.000 2.202 106 I HA -0.224 3.946 4.170 0.001 0.000 0.242 106 I C 1.794 177.977 176.117 0.110 0.000 1.091 106 I CA 1.488 62.874 61.300 0.142 0.000 1.368 106 I CB -0.422 37.627 38.000 0.081 0.000 1.058 106 I HN 0.251 nan 8.210 nan 0.000 0.410 107 D N 0.382 120.794 120.400 0.020 0.000 2.144 107 D HA -0.219 4.421 4.640 0.001 0.000 0.199 107 D C 2.000 178.301 176.300 0.001 0.000 0.984 107 D CA 1.126 55.133 54.000 0.011 0.000 0.834 107 D CB -0.189 40.600 40.800 -0.019 0.000 0.955 107 D HN 0.451 nan 8.370 nan 0.000 0.465 108 E N 0.371 120.560 120.200 -0.018 0.000 2.076 108 E HA -0.124 4.226 4.350 0.001 0.000 0.190 108 E C 1.675 178.223 176.600 -0.087 0.000 0.979 108 E CA 0.669 57.046 56.400 -0.038 0.000 0.807 108 E CB 0.218 29.902 29.700 -0.026 0.000 0.761 108 E HN 0.295 nan 8.360 nan 0.000 0.454 109 Q N -1.356 118.345 119.800 -0.165 0.000 2.339 109 Q HA 0.028 4.368 4.340 0.001 0.000 0.205 109 Q C 1.168 176.865 176.000 -0.504 0.000 0.925 109 Q CA 0.553 56.130 55.803 -0.377 0.000 0.898 109 Q CB 0.393 28.790 28.738 -0.568 0.000 1.013 109 Q HN 0.277 nan 8.270 nan 0.000 0.504 110 F N -1.598 118.345 119.950 -0.012 0.000 2.727 110 F HA 0.351 4.878 4.527 0.001 0.000 0.302 110 F C 1.482 177.267 175.800 -0.025 0.000 1.107 110 F CA 0.573 58.564 58.000 -0.015 0.000 1.277 110 F CB 1.129 40.124 39.000 -0.008 0.000 1.079 110 F HN 0.127 nan 8.300 nan 0.000 0.594 111 G N -0.115 108.750 108.800 0.107 0.000 2.349 111 G HA2 0.141 4.101 3.960 0.001 0.000 0.213 111 G HA3 0.141 4.101 3.960 0.001 0.000 0.213 111 G C 0.548 175.472 174.900 0.039 0.000 1.044 111 G CA -0.178 44.953 45.100 0.053 0.000 0.633 111 G HN 0.993 nan 8.290 nan 0.000 0.506 112 G N -1.839 106.998 108.800 0.062 0.000 2.313 112 G HA2 0.504 4.465 3.960 0.001 0.000 0.296 112 G HA3 0.504 4.465 3.960 0.001 0.000 0.296 112 G C 0.072 175.000 174.900 0.046 0.000 1.356 112 G CA 0.125 45.244 45.100 0.031 0.000 0.833 112 G HN 1.021 nan 8.290 nan 0.000 0.552 113 F N 0.568 120.402 119.950 -0.193 0.000 2.161 113 F HA -0.028 4.499 4.527 0.001 0.000 0.300 113 F C 2.697 178.316 175.800 -0.302 0.000 1.089 113 F CA 2.327 60.149 58.000 -0.297 0.000 1.282 113 F CB 0.048 38.822 39.000 -0.378 0.000 1.010 113 F HN 0.333 nan 8.300 nan 0.000 0.485 114 Q N 0.224 119.860 119.800 -0.273 0.000 2.119 114 Q HA -0.076 4.264 4.340 0.001 0.000 0.201 114 Q C 2.521 178.314 176.000 -0.345 0.000 0.972 114 Q CA 1.437 56.993 55.803 -0.411 0.000 0.847 114 Q CB -1.075 27.509 28.738 -0.257 0.000 0.903 114 Q HN 0.501 nan 8.270 nan 0.000 0.433 115 A N 1.030 123.730 122.820 -0.200 0.000 1.897 115 A HA -0.091 4.229 4.320 0.001 0.000 0.215 115 A C 2.029 179.488 177.584 -0.208 0.000 1.181 115 A CA 0.817 52.772 52.037 -0.136 0.000 0.620 115 A CB -0.592 18.400 19.000 -0.014 0.000 0.821 115 A HN 0.351 nan 8.150 nan 0.000 0.443 116 L N -0.297 120.763 121.223 -0.271 0.000 2.056 116 L HA -0.148 4.192 4.340 0.001 0.000 0.207 116 L C 2.323 178.964 176.870 -0.382 0.000 1.078 116 L CA 2.500 57.084 54.840 -0.427 0.000 0.749 116 L CB -0.619 41.240 42.059 -0.332 0.000 0.901 116 L HN 0.525 nan 8.230 nan 0.000 0.433 117 K N -0.010 120.029 120.400 -0.601 0.000 2.097 117 K HA -0.256 4.064 4.320 0.001 0.000 0.206 117 K C 2.006 178.368 176.600 -0.398 0.000 1.049 117 K CA 1.665 57.453 56.287 -0.833 0.000 0.933 117 K CB -0.026 31.568 32.500 -1.511 0.000 0.717 117 K HN 0.410 nan 8.250 nan 0.000 0.442 118 E N 0.579 120.589 120.200 -0.316 0.000 2.072 118 E HA -0.174 4.177 4.350 0.001 0.000 0.190 118 E C 1.615 178.159 176.600 -0.093 0.000 0.982 118 E CA 1.042 57.340 56.400 -0.170 0.000 0.803 118 E CB 0.206 29.817 29.700 -0.149 0.000 0.755 118 E HN 0.226 nan 8.360 nan 0.000 0.453 119 K N 0.394 120.727 120.400 -0.112 0.000 2.025 119 K HA -0.105 4.215 4.320 0.001 0.000 0.207 119 K C 2.365 178.955 176.600 -0.017 0.000 1.049 119 K CA 0.860 57.109 56.287 -0.063 0.000 0.933 119 K CB -0.169 32.270 32.500 -0.101 0.000 0.714 119 K HN 0.230 nan 8.250 nan 0.000 0.438 120 L N 0.914 122.138 121.223 0.002 0.000 2.141 120 L HA -0.169 4.172 4.340 0.001 0.000 0.209 120 L C 2.294 179.239 176.870 0.126 0.000 1.094 120 L CA 1.179 56.086 54.840 0.111 0.000 0.763 120 L CB -0.362 41.857 42.059 0.267 0.000 0.908 120 L HN 0.249 nan 8.230 nan 0.000 0.437 121 T N -1.403 113.240 114.554 0.150 0.000 2.777 121 T HA -0.251 4.099 4.350 0.001 0.000 0.266 121 T C 1.779 176.503 174.700 0.040 0.000 1.040 121 T CA 1.132 63.303 62.100 0.117 0.000 1.141 121 T CB -0.089 68.853 68.868 0.123 0.000 0.868 121 T HN 0.339 nan 8.240 nan 0.000 0.444 122 Q N 0.303 120.119 119.800 0.026 0.000 2.096 122 Q HA -0.128 4.213 4.340 0.001 0.000 0.204 122 Q C 2.505 178.522 176.000 0.027 0.000 0.982 122 Q CA 1.550 57.364 55.803 0.018 0.000 0.850 122 Q CB -0.233 28.512 28.738 0.012 0.000 0.901 122 Q HN 0.557 nan 8.270 nan 0.000 0.422 123 A N 0.289 123.130 122.820 0.036 0.000 1.930 123 A HA -0.043 4.277 4.320 0.001 0.000 0.217 123 A C 2.168 179.768 177.584 0.025 0.000 1.175 123 A CA 1.465 53.528 52.037 0.044 0.000 0.627 123 A CB -0.621 18.417 19.000 0.063 0.000 0.815 123 A HN 0.490 nan 8.150 nan 0.000 0.443 124 A N -1.047 121.774 122.820 0.001 0.000 1.897 124 A HA -0.016 4.304 4.320 0.001 0.000 0.215 124 A C 2.113 179.678 177.584 -0.032 0.000 1.181 124 A CA 1.723 53.735 52.037 -0.041 0.000 0.620 124 A CB -0.409 18.539 19.000 -0.086 0.000 0.821 124 A HN 0.388 nan 8.150 nan 0.000 0.443 125 M N -0.410 119.180 119.600 -0.017 0.000 2.229 125 M HA -0.049 4.431 4.480 0.001 0.000 0.264 125 M C 2.108 178.422 176.300 0.025 0.000 1.063 125 M CA 1.309 56.603 55.300 -0.010 0.000 1.114 125 M CB -1.574 31.023 32.600 -0.005 0.000 1.387 125 M HN 0.469 nan 8.290 nan 0.000 0.420 126 G N -0.478 108.343 108.800 0.035 0.000 2.813 126 G HA2 -0.075 3.886 3.960 0.001 0.000 0.209 126 G HA3 -0.075 3.886 3.960 0.001 0.000 0.209 126 G C 0.826 175.776 174.900 0.083 0.000 1.150 126 G CA -0.130 45.005 45.100 0.058 0.000 0.785 126 G HN 0.273 nan 8.290 nan 0.000 0.535 127 R N 0.600 121.137 120.500 0.062 0.000 2.272 127 R HA 0.301 4.641 4.340 0.001 0.000 0.334 127 R C -1.201 175.143 176.300 0.073 0.000 1.117 127 R CA -1.717 54.421 56.100 0.063 0.000 0.966 127 R CB -0.937 29.376 30.300 0.022 0.000 1.049 127 R HN -0.005 nan 8.270 nan 0.000 0.477 128 F N 4.805 124.734 119.950 -0.035 0.000 2.427 128 F HA 0.497 5.025 4.527 0.001 0.000 0.352 128 F C 1.182 176.931 175.800 -0.084 0.000 1.100 128 F CA 1.446 59.417 58.000 -0.047 0.000 1.191 128 F CB 0.773 39.754 39.000 -0.033 0.000 1.128 128 F HN 0.866 nan 8.300 nan 0.000 0.533 129 G N 3.278 111.685 108.800 -0.655 0.000 2.512 129 G HA2 -0.175 3.786 3.960 0.001 0.000 0.240 129 G HA3 -0.175 3.786 3.960 0.001 0.000 0.240 129 G C -0.801 173.829 174.900 -0.450 0.000 1.246 129 G CA -0.382 44.407 45.100 -0.518 0.000 0.919 129 G HN 0.857 nan 8.290 nan 0.000 0.577 130 S N 0.455 115.816 115.700 -0.564 0.000 2.578 130 S HA 0.835 5.305 4.470 0.001 0.000 0.283 130 S C 0.672 174.954 174.600 -0.529 0.000 1.195 130 S CA 0.824 58.477 58.200 -0.912 0.000 1.050 130 S CB 1.229 63.318 63.200 -1.852 0.000 1.012 130 S HN 2.275 nan 8.310 nan 0.000 0.511 131 G N 0.618 109.214 108.800 -0.340 0.000 2.317 131 G HA2 0.413 4.373 3.960 0.001 0.000 0.293 131 G HA3 0.413 4.373 3.960 0.001 0.000 0.293 131 G C -2.628 172.313 174.900 0.068 0.000 1.287 131 G CA -0.910 44.259 45.100 0.115 0.000 0.850 131 G HN 0.537 nan 8.290 nan 0.000 0.515 132 W N -0.124 121.147 121.300 -0.048 0.000 2.936 132 W HA 0.766 5.427 4.660 0.001 0.000 0.338 132 W C 0.139 176.392 176.519 -0.444 0.000 1.121 132 W CA -0.116 57.002 57.345 -0.379 0.000 1.209 132 W CB 2.530 31.598 29.460 -0.653 0.000 1.420 132 W HN 0.929 nan 8.180 nan 0.000 0.516 133 A N 1.891 124.497 122.820 -0.357 0.000 2.324 133 A HA 0.902 5.223 4.320 0.001 0.000 0.330 133 A C -1.914 175.473 177.584 -0.328 0.000 1.165 133 A CA -0.490 51.430 52.037 -0.195 0.000 0.813 133 A CB 0.566 19.501 19.000 -0.108 0.000 1.197 133 A HN 0.652 nan 8.150 nan 0.000 0.484 134 W N 0.902 122.245 121.300 0.073 0.000 3.032 134 W HA 0.570 5.230 4.660 0.001 0.000 0.335 134 W C -0.877 175.675 176.519 0.055 0.000 1.154 134 W CA -0.622 56.757 57.345 0.057 0.000 1.204 134 W CB 1.907 31.364 29.460 -0.004 0.000 1.416 134 W HN 0.547 nan 8.180 nan 0.000 0.521 135 L N 4.487 125.931 121.223 0.368 0.000 2.287 135 L HA 0.811 5.152 4.340 0.001 0.000 0.287 135 L C -0.492 176.545 176.870 0.279 0.000 1.022 135 L CA -0.877 54.137 54.840 0.291 0.000 0.814 135 L CB 0.626 42.865 42.059 0.301 0.000 1.217 135 L HN 0.339 nan 8.230 nan 0.000 0.420 136 V N 1.970 122.006 119.914 0.203 0.000 3.074 136 V HA 0.701 4.821 4.120 0.001 0.000 0.314 136 V C -0.774 175.476 176.094 0.260 0.000 1.117 136 V CA -0.996 61.381 62.300 0.129 0.000 1.014 136 V CB 1.827 33.543 31.823 -0.179 0.000 1.057 136 V HN 0.838 nan 8.190 nan 0.000 0.438 137 K N 1.167 121.729 120.400 0.270 0.000 2.259 137 K HA 0.562 4.882 4.320 0.001 0.000 0.252 137 K C -1.273 175.508 176.600 0.302 0.000 0.936 137 K CA -0.479 55.993 56.287 0.309 0.000 0.810 137 K CB 1.745 34.387 32.500 0.236 0.000 1.143 137 K HN 1.090 nan 8.250 nan 0.000 0.427 138 D N 2.807 123.385 120.400 0.296 0.000 2.440 138 D HA 0.305 4.946 4.640 0.001 0.000 0.258 138 D C -2.038 174.121 176.300 -0.236 0.000 1.092 138 D CA -2.052 51.976 54.000 0.048 0.000 1.016 138 D CB 0.764 41.626 40.800 0.104 0.000 1.141 138 D HN 0.191 nan 8.370 nan 0.000 0.552 139 P HA 0.035 nan 4.420 nan 0.000 0.231 139 P C -0.023 176.988 177.300 -0.482 0.000 1.158 139 P CA 0.738 63.485 63.100 -0.588 0.000 0.763 139 P CB -0.093 31.167 31.700 -0.734 0.000 0.805 140 F N -1.901 118.080 119.950 0.052 0.000 2.641 140 F HA 0.475 5.003 4.527 0.001 0.000 0.302 140 F C 1.760 177.596 175.800 0.061 0.000 1.098 140 F CA -0.201 57.828 58.000 0.048 0.000 1.318 140 F CB -0.733 38.298 39.000 0.052 0.000 1.035 140 F HN -0.024 nan 8.300 nan 0.000 0.551 141 G N 0.075 108.958 108.800 0.139 0.000 2.176 141 G HA2 -0.283 3.678 3.960 0.001 0.000 0.253 141 G HA3 -0.283 3.678 3.960 0.001 0.000 0.253 141 G C 0.347 175.343 174.900 0.159 0.000 0.979 141 G CA -0.282 44.901 45.100 0.137 0.000 0.641 141 G HN 0.170 nan 8.290 nan 0.000 0.530 142 K N 0.388 120.898 120.400 0.183 0.000 2.174 142 K HA 0.732 5.052 4.320 0.001 0.000 0.275 142 K C 0.706 177.370 176.600 0.107 0.000 1.015 142 K CA -0.492 55.850 56.287 0.092 0.000 0.933 142 K CB 0.905 33.447 32.500 0.070 0.000 1.025 142 K HN 0.269 nan 8.250 nan 0.000 0.463 143 L N 3.861 125.079 121.223 -0.010 0.000 2.325 143 L HA 0.404 4.744 4.340 0.001 0.000 0.279 143 L C 0.085 176.942 176.870 -0.021 0.000 1.054 143 L CA -0.522 54.403 54.840 0.142 0.000 0.804 143 L CB 0.830 43.038 42.059 0.248 0.000 1.200 143 L HN 0.537 nan 8.230 nan 0.000 0.436 144 H N 1.666 120.898 119.070 0.271 0.000 2.851 144 H HA 0.415 4.972 4.556 0.001 0.000 0.372 144 H C -1.184 174.250 175.328 0.176 0.000 1.158 144 H CA -0.658 55.511 56.048 0.201 0.000 1.159 144 H CB 2.733 32.483 29.762 -0.020 0.000 1.757 144 H HN 0.200 nan 8.280 nan 0.000 0.546 145 V N 4.570 124.654 119.914 0.284 0.000 2.384 145 V HA 0.333 4.453 4.120 0.001 0.000 0.287 145 V C -0.263 175.914 176.094 0.139 0.000 1.020 145 V CA -0.586 61.817 62.300 0.171 0.000 0.850 145 V CB 1.042 32.918 31.823 0.089 0.000 0.987 145 V HN 0.478 nan 8.190 nan 0.000 0.436 146 L N 3.024 124.326 121.223 0.131 0.000 2.600 146 L HA 1.023 5.363 4.340 0.001 0.000 0.257 146 L C -0.340 176.661 176.870 0.218 0.000 1.048 146 L CA -0.630 54.280 54.840 0.118 0.000 0.869 146 L CB 2.110 44.170 42.059 0.002 0.000 1.482 146 L HN 0.549 nan 8.230 nan 0.000 0.408 147 S N -1.099 114.721 115.700 0.201 0.000 2.568 147 S HA 0.973 5.444 4.470 0.001 0.000 0.293 147 S C -0.437 174.325 174.600 0.269 0.000 1.089 147 S CA 0.131 58.482 58.200 0.252 0.000 0.945 147 S CB 1.778 65.061 63.200 0.138 0.000 1.077 147 S HN 1.227 nan 8.310 nan 0.000 0.485 148 T N -0.395 114.378 114.554 0.366 0.000 2.907 148 T HA 0.760 5.111 4.350 0.001 0.000 0.292 148 T C -3.233 171.623 174.700 0.260 0.000 1.043 148 T CA -2.129 60.151 62.100 0.300 0.000 1.003 148 T CB 1.613 70.696 68.868 0.359 0.000 1.084 148 T HN 0.539 nan 8.240 nan 0.000 0.483 149 P HA 0.278 nan 4.420 nan 0.000 0.281 149 P C 0.084 177.503 177.300 0.198 0.000 1.249 149 P CA -0.033 63.144 63.100 0.129 0.000 0.810 149 P CB 0.555 32.304 31.700 0.081 0.000 1.008 150 N N 0.533 119.328 118.700 0.158 0.000 1.194 150 N HA -0.256 4.484 4.740 0.001 0.000 0.131 150 N C 0.508 176.468 175.510 0.749 0.000 0.688 150 N CA 1.203 54.476 53.050 0.371 0.000 0.927 150 N CB -1.281 37.355 38.487 0.247 0.000 1.224 150 N HN 0.540 nan 8.380 nan 0.000 0.529 151 Q N 1.284 121.371 119.800 0.477 0.000 2.189 151 Q HA 0.241 4.581 4.340 0.001 0.000 0.221 151 Q C -1.205 174.824 176.000 0.049 0.000 0.848 151 Q CA 0.210 56.143 55.803 0.217 0.000 1.007 151 Q CB -0.041 28.668 28.738 -0.048 0.000 1.116 151 Q HN 0.368 nan 8.270 nan 0.000 0.481 152 D N 1.667 122.142 120.400 0.125 0.000 2.424 152 D HA 0.025 4.665 4.640 0.001 0.000 0.244 152 D C 0.022 176.306 176.300 -0.026 0.000 1.134 152 D CA 0.446 54.468 54.000 0.036 0.000 0.881 152 D CB 0.632 41.474 40.800 0.070 0.000 1.191 152 D HN -0.036 nan 8.370 nan 0.000 0.445 153 N N 2.493 121.091 118.700 -0.170 0.000 2.362 153 N HA 0.206 4.947 4.740 0.001 0.000 0.298 153 N C -2.129 173.122 175.510 -0.431 0.000 1.048 153 N CA -2.033 50.788 53.050 -0.381 0.000 0.858 153 N CB 2.125 40.379 38.487 -0.388 0.000 1.218 153 N HN -0.100 nan 8.380 nan 0.000 0.488 154 P HA -0.143 nan 4.420 nan 0.000 0.220 154 P C 1.479 178.659 177.300 -0.199 0.000 1.144 154 P CA 0.845 63.685 63.100 -0.434 0.000 0.800 154 P CB 0.164 31.440 31.700 -0.705 0.000 0.772 155 V N -4.122 115.624 119.914 -0.280 0.000 2.568 155 V HA -0.259 3.862 4.120 0.001 0.000 0.253 155 V C 1.926 177.915 176.094 -0.176 0.000 1.072 155 V CA 1.726 63.906 62.300 -0.200 0.000 1.084 155 V CB -1.557 30.142 31.823 -0.207 0.000 0.676 155 V HN 0.062 nan 8.190 nan 0.000 0.469 156 M N 0.203 119.704 119.600 -0.165 0.000 2.358 156 M HA -0.082 4.398 4.480 0.001 0.000 0.264 156 M C 1.775 177.991 176.300 -0.140 0.000 1.064 156 M CA 1.874 57.088 55.300 -0.143 0.000 1.093 156 M CB -0.349 32.185 32.600 -0.111 0.000 1.401 156 M HN 0.469 nan 8.290 nan 0.000 0.440 157 E N -0.626 119.498 120.200 -0.126 0.000 2.501 157 E HA 0.210 4.561 4.350 0.001 0.000 0.200 157 E C 0.772 177.153 176.600 -0.366 0.000 1.016 157 E CA 0.138 56.434 56.400 -0.173 0.000 0.921 157 E CB 0.662 30.332 29.700 -0.049 0.000 1.034 157 E HN 0.577 nan 8.360 nan 0.000 0.468 158 G N 1.247 109.861 108.800 -0.310 0.000 2.137 158 G HA2 -0.269 3.692 3.960 0.001 0.000 0.237 158 G HA3 -0.269 3.692 3.960 0.001 0.000 0.237 158 G C -0.146 174.500 174.900 -0.422 0.000 1.002 158 G CA -0.142 44.739 45.100 -0.365 0.000 0.702 158 G HN 0.162 nan 8.290 nan 0.000 0.515 159 F N 0.282 120.100 119.950 -0.220 0.000 2.457 159 F HA 0.716 5.244 4.527 0.001 0.000 0.330 159 F C 0.918 176.590 175.800 -0.212 0.000 1.069 159 F CA -0.397 57.476 58.000 -0.212 0.000 1.009 159 F CB 1.717 40.580 39.000 -0.228 0.000 1.276 159 F HN -0.063 nan 8.300 nan 0.000 0.492 160 T N 3.487 118.082 114.554 0.068 0.000 2.791 160 T HA 0.338 4.689 4.350 0.001 0.000 0.288 160 T C -2.745 171.934 174.700 -0.035 0.000 0.999 160 T CA -1.484 60.595 62.100 -0.035 0.000 0.952 160 T CB 1.296 70.153 68.868 -0.018 0.000 0.938 160 T HN 0.152 nan 8.240 nan 0.000 0.444 161 P HA 0.352 nan 4.420 nan 0.000 0.276 161 P C 0.079 177.406 177.300 0.046 0.000 1.230 161 P CA -0.245 62.792 63.100 -0.104 0.000 0.776 161 P CB 1.283 32.791 31.700 -0.319 0.000 0.888 162 I N 1.432 122.130 120.570 0.214 0.000 3.366 162 I HA 0.100 4.271 4.170 0.001 0.000 0.267 162 I C 0.416 176.745 176.117 0.353 0.000 1.149 162 I CA 0.407 61.904 61.300 0.328 0.000 1.436 162 I CB 0.406 38.632 38.000 0.376 0.000 1.379 162 I HN 0.027 nan 8.210 nan 0.000 0.460 163 V N 1.070 121.172 119.914 0.314 0.000 2.604 163 V HA 0.735 4.855 4.120 0.001 0.000 0.305 163 V C -0.237 176.030 176.094 0.287 0.000 1.043 163 V CA -0.592 61.845 62.300 0.227 0.000 0.888 163 V CB 1.572 33.467 31.823 0.120 0.000 0.995 163 V HN 0.302 nan 8.190 nan 0.000 0.429 164 G N 3.879 112.770 108.800 0.151 0.000 2.617 164 G HA2 0.781 4.741 3.960 0.001 0.000 0.306 164 G HA3 0.781 4.741 3.960 0.001 0.000 0.306 164 G C -1.385 173.450 174.900 -0.108 0.000 1.360 164 G CA -0.511 44.450 45.100 -0.231 0.000 0.983 164 G HN 0.585 nan 8.290 nan 0.000 0.496 165 I N 1.688 122.068 120.570 -0.317 0.000 2.410 165 I HA 0.196 4.366 4.170 0.001 0.000 0.286 165 I C -0.865 174.727 176.117 -0.875 0.000 1.009 165 I CA -0.767 60.292 61.300 -0.401 0.000 1.111 165 I CB 2.150 39.953 38.000 -0.328 0.000 1.262 165 I HN 0.317 nan 8.210 nan 0.000 0.443 166 D N 6.157 125.600 120.400 -1.594 0.000 2.346 166 D HA 0.107 4.747 4.640 0.001 0.000 0.260 166 D C 0.675 176.509 176.300 -0.776 0.000 1.252 166 D CA 0.012 52.753 54.000 -2.099 0.000 0.895 166 D CB 1.358 40.847 40.800 -2.184 0.000 1.097 166 D HN 0.354 nan 8.370 nan 0.000 0.489 167 V N 1.640 121.197 119.914 -0.595 0.000 3.214 167 V HA 0.368 4.488 4.120 0.001 0.000 0.330 167 V C 0.302 176.328 176.094 -0.112 0.000 1.403 167 V CA -0.967 61.236 62.300 -0.162 0.000 1.143 167 V CB -1.088 30.676 31.823 -0.099 0.000 1.098 167 V HN 0.249 nan 8.190 nan 0.000 0.463 168 W N 1.681 122.631 121.300 -0.584 0.000 2.170 168 W HA 0.306 4.966 4.660 0.001 0.000 0.342 168 W C 1.613 177.673 176.519 -0.765 0.000 1.294 168 W CA 0.119 57.070 57.345 -0.656 0.000 1.246 168 W CB 0.297 29.126 29.460 -1.053 0.000 1.156 168 W HN 0.252 nan 8.180 nan 0.000 0.572 169 E N 0.394 120.272 120.200 -0.537 0.000 2.160 169 E HA -0.287 4.064 4.350 0.001 0.000 0.195 169 E C 1.924 178.103 176.600 -0.701 0.000 0.991 169 E CA 1.661 57.553 56.400 -0.846 0.000 0.810 169 E CB -0.286 29.077 29.700 -0.561 0.000 0.742 169 E HN 0.646 nan 8.360 nan 0.000 0.466 170 H N -0.831 118.019 119.070 -0.366 0.000 2.518 170 H HA 0.115 4.672 4.556 0.001 0.000 0.289 170 H C 1.775 176.812 175.328 -0.484 0.000 1.051 170 H CA 0.704 56.525 56.048 -0.378 0.000 1.280 170 H CB 0.017 29.475 29.762 -0.506 0.000 1.380 170 H HN 0.126 nan 8.280 nan 0.000 0.566 171 A N 1.051 123.630 122.820 -0.401 0.000 2.072 171 A HA -0.045 4.275 4.320 0.001 0.000 0.216 171 A C 1.442 178.884 177.584 -0.236 0.000 1.156 171 A CA 0.834 52.712 52.037 -0.266 0.000 0.701 171 A CB -0.467 18.418 19.000 -0.193 0.000 0.816 171 A HN 0.735 nan 8.150 nan 0.000 0.458 172 Y N -7.107 112.964 120.300 -0.381 0.000 2.590 172 Y HA 0.393 4.943 4.550 0.001 0.000 0.263 172 Y C 1.389 177.278 175.900 -0.020 0.000 1.069 172 Y CA -0.799 57.133 58.100 -0.281 0.000 1.242 172 Y CB -0.334 37.642 38.460 -0.807 0.000 1.357 172 Y HN 0.007 nan 8.280 nan 0.000 0.556 173 Y N 1.714 121.814 120.300 -0.333 0.000 2.181 173 Y HA -0.160 4.391 4.550 0.001 0.000 0.288 173 Y C 2.100 177.975 175.900 -0.041 0.000 1.146 173 Y CA 2.153 60.149 58.100 -0.173 0.000 1.164 173 Y CB -0.233 38.078 38.460 -0.248 0.000 0.982 173 Y HN 0.211 nan 8.280 nan 0.000 0.515 174 L N -0.155 121.089 121.223 0.034 0.000 2.043 174 L HA -0.290 4.050 4.340 0.001 0.000 0.212 174 L C 2.484 179.295 176.870 -0.099 0.000 1.075 174 L CA 2.090 56.926 54.840 -0.007 0.000 0.752 174 L CB -0.456 41.615 42.059 0.020 0.000 0.891 174 L HN 0.154 nan 8.230 nan 0.000 0.432 175 K N -1.270 119.046 120.400 -0.140 0.000 2.244 175 K HA -0.051 4.270 4.320 0.001 0.000 0.200 175 K C 1.609 177.901 176.600 -0.514 0.000 1.052 175 K CA 0.579 56.659 56.287 -0.344 0.000 0.980 175 K CB 0.287 32.500 32.500 -0.478 0.000 0.838 175 K HN 0.149 nan 8.250 nan 0.000 0.481 176 Y N 0.951 121.237 120.300 -0.024 0.000 2.444 176 Y HA 0.158 4.708 4.550 0.001 0.000 0.249 176 Y C 0.594 176.405 175.900 -0.148 0.000 1.134 176 Y CA -0.420 57.666 58.100 -0.024 0.000 1.261 176 Y CB 0.525 39.031 38.460 0.075 0.000 1.143 176 Y HN 0.055 nan 8.280 nan 0.000 0.523 177 Q N 0.303 119.903 119.800 -0.334 0.000 1.669 177 Q HA -0.360 3.980 4.340 0.001 0.000 0.383 177 Q C 1.290 177.045 176.000 -0.409 0.000 0.879 177 Q CA 1.822 57.062 55.803 -0.939 0.000 0.787 177 Q CB -1.272 27.116 28.738 -0.582 0.000 3.896 177 Q HN 0.531 nan 8.270 nan 0.000 0.687 178 N N 1.055 119.689 118.700 -0.110 0.000 2.573 178 N HA -0.124 4.617 4.740 0.001 0.000 0.187 178 N C -0.179 175.406 175.510 0.124 0.000 1.107 178 N CA 0.949 54.099 53.050 0.166 0.000 0.918 178 N CB -0.078 38.488 38.487 0.131 0.000 0.966 178 N HN 0.338 nan 8.380 nan 0.000 0.448 179 R N 1.418 121.966 120.500 0.080 0.000 4.138 179 R HA 0.168 4.509 4.340 0.001 0.000 0.206 179 R C 1.291 177.506 176.300 -0.142 0.000 1.667 179 R CA -0.260 55.851 56.100 0.019 0.000 1.481 179 R CB 0.140 30.486 30.300 0.076 0.000 1.388 179 R HN 0.244 nan 8.270 nan 0.000 0.776 180 R N 1.402 121.728 120.500 -0.290 0.000 2.117 180 R HA -0.220 4.121 4.340 0.001 0.000 0.243 180 R C 1.802 177.896 176.300 -0.343 0.000 1.143 180 R CA 1.870 57.597 56.100 -0.622 0.000 0.968 180 R CB -0.070 29.945 30.300 -0.474 0.000 0.863 180 R HN 0.496 nan 8.270 nan 0.000 0.444 181 A N 1.057 123.761 122.820 -0.193 0.000 1.908 181 A HA -0.192 4.128 4.320 0.001 0.000 0.218 181 A C 1.604 179.090 177.584 -0.163 0.000 1.181 181 A CA 1.925 53.880 52.037 -0.136 0.000 0.627 181 A CB -0.454 18.506 19.000 -0.067 0.000 0.818 181 A HN 0.379 nan 8.150 nan 0.000 0.445 182 D N -1.815 118.482 120.400 -0.171 0.000 2.144 182 D HA -0.128 4.513 4.640 0.001 0.000 0.200 182 D C 1.656 177.652 176.300 -0.508 0.000 0.978 182 D CA 1.447 55.333 54.000 -0.190 0.000 0.833 182 D CB -0.472 40.325 40.800 -0.005 0.000 0.961 182 D HN 0.616 nan 8.370 nan 0.000 0.470 183 Y N 1.552 121.276 120.300 -0.960 0.000 2.181 183 Y HA -0.148 4.403 4.550 0.001 0.000 0.288 183 Y C 2.025 177.587 175.900 -0.564 0.000 1.146 183 Y CA 1.310 58.758 58.100 -1.086 0.000 1.164 183 Y CB -0.500 37.435 38.460 -0.875 0.000 0.982 183 Y HN -0.084 nan 8.280 nan 0.000 0.515 184 L N 0.078 120.949 121.223 -0.587 0.000 2.093 184 L HA -0.226 4.115 4.340 0.001 0.000 0.208 184 L C 2.703 179.300 176.870 -0.456 0.000 1.085 184 L CA 1.619 56.094 54.840 -0.608 0.000 0.755 184 L CB -0.675 41.185 42.059 -0.330 0.000 0.904 184 L HN 0.302 nan 8.230 nan 0.000 0.435 185 Q N -0.049 119.627 119.800 -0.206 0.000 2.124 185 Q HA -0.222 4.118 4.340 0.001 0.000 0.202 185 Q C 2.289 178.265 176.000 -0.039 0.000 0.977 185 Q CA 1.734 57.541 55.803 0.007 0.000 0.850 185 Q CB -0.006 28.737 28.738 0.008 0.000 0.901 185 Q HN 0.565 nan 8.270 nan 0.000 0.429 186 A N 0.345 123.064 122.820 -0.168 0.000 1.929 186 A HA -0.140 4.181 4.320 0.001 0.000 0.216 186 A C 1.908 179.339 177.584 -0.255 0.000 1.176 186 A CA 0.774 52.753 52.037 -0.096 0.000 0.628 186 A CB -0.470 18.561 19.000 0.051 0.000 0.816 186 A HN 0.405 nan 8.150 nan 0.000 0.444 187 I N -1.177 119.096 120.570 -0.495 0.000 2.248 187 I HA -0.273 3.897 4.170 0.001 0.000 0.248 187 I C 1.996 177.853 176.117 -0.434 0.000 1.107 187 I CA 1.405 62.362 61.300 -0.573 0.000 1.373 187 I CB -0.247 37.232 38.000 -0.869 0.000 1.055 187 I HN 0.592 nan 8.210 nan 0.000 0.418 188 W N 0.121 121.357 121.300 -0.106 0.000 2.421 188 W HA -0.133 4.528 4.660 0.001 0.000 0.270 188 W C 2.149 178.664 176.519 -0.007 0.000 1.233 188 W CA 0.227 57.583 57.345 0.018 0.000 1.226 188 W CB -0.658 28.816 29.460 0.023 0.000 1.121 188 W HN 0.104 nan 8.180 nan 0.000 0.579 189 N N 0.145 118.839 118.700 -0.010 0.000 2.446 189 N HA -0.072 4.669 4.740 0.001 0.000 0.179 189 N C 1.585 176.988 175.510 -0.179 0.000 1.054 189 N CA 1.582 54.532 53.050 -0.165 0.000 0.905 189 N CB 0.067 38.187 38.487 -0.613 0.000 0.973 189 N HN 0.265 nan 8.380 nan 0.000 0.448 190 V N -2.581 117.235 119.914 -0.162 0.000 3.556 190 V HA 0.332 4.453 4.120 0.001 0.000 0.287 190 V C 0.760 176.780 176.094 -0.123 0.000 1.422 190 V CA -0.156 62.064 62.300 -0.132 0.000 1.038 190 V CB -0.114 31.633 31.823 -0.127 0.000 0.850 190 V HN -0.078 nan 8.190 nan 0.000 0.437 191 L N 2.871 124.039 121.223 -0.092 0.000 2.453 191 L HA 0.292 4.633 4.340 0.001 0.000 0.272 191 L C 0.405 177.141 176.870 -0.223 0.000 1.182 191 L CA 0.256 54.976 54.840 -0.200 0.000 0.858 191 L CB 0.363 42.283 42.059 -0.231 0.000 1.120 191 L HN 0.277 nan 8.230 nan 0.000 0.474 192 N N 2.849 121.364 118.700 -0.308 0.000 2.558 192 N HA 0.044 4.784 4.740 0.001 0.000 0.233 192 N C 0.294 175.610 175.510 -0.324 0.000 1.038 192 N CA -0.247 52.672 53.050 -0.219 0.000 0.934 192 N CB 0.542 38.931 38.487 -0.163 0.000 1.175 192 N HN 0.462 nan 8.380 nan 0.000 0.512 193 W N 1.703 122.973 121.300 -0.051 0.000 2.525 193 W HA 0.013 4.673 4.660 0.001 0.000 0.259 193 W C 1.539 178.013 176.519 -0.075 0.000 1.253 193 W CA -0.039 57.265 57.345 -0.067 0.000 1.262 193 W CB 0.363 29.750 29.460 -0.122 0.000 1.122 193 W HN 0.464 nan 8.180 nan 0.000 0.607 194 D N -0.191 120.249 120.400 0.067 0.000 2.144 194 D HA -0.135 4.505 4.640 0.001 0.000 0.200 194 D C 2.256 178.510 176.300 -0.076 0.000 0.978 194 D CA 1.340 55.348 54.000 0.014 0.000 0.833 194 D CB -0.471 40.328 40.800 -0.002 0.000 0.961 194 D HN 0.042 nan 8.370 nan 0.000 0.470 195 V N 1.718 121.527 119.914 -0.175 0.000 2.358 195 V HA -0.202 3.918 4.120 0.001 0.000 0.246 195 V C 2.607 178.397 176.094 -0.506 0.000 1.047 195 V CA 1.656 63.726 62.300 -0.383 0.000 1.035 195 V CB -0.713 30.877 31.823 -0.389 0.000 0.658 195 V HN 0.148 nan 8.190 nan 0.000 0.452 196 A N 0.233 122.882 122.820 -0.285 0.000 1.940 196 A HA -0.288 4.032 4.320 0.001 0.000 0.219 196 A C 2.189 179.833 177.584 0.099 0.000 1.176 196 A CA 2.200 54.187 52.037 -0.082 0.000 0.631 196 A CB -0.511 18.409 19.000 -0.134 0.000 0.814 196 A HN 0.604 nan 8.150 nan 0.000 0.446 197 E N 0.233 120.490 120.200 0.095 0.000 2.110 197 E HA -0.210 4.141 4.350 0.001 0.000 0.193 197 E C 1.927 178.633 176.600 0.176 0.000 0.988 197 E CA 1.725 58.230 56.400 0.174 0.000 0.804 197 E CB -0.317 29.457 29.700 0.124 0.000 0.745 197 E HN 0.689 nan 8.360 nan 0.000 0.458 198 E N -1.088 119.127 120.200 0.026 0.000 2.051 198 E HA -0.180 4.171 4.350 0.001 0.000 0.192 198 E C 1.682 178.379 176.600 0.162 0.000 0.991 198 E CA 1.244 57.656 56.400 0.020 0.000 0.799 198 E CB -0.177 29.444 29.700 -0.133 0.000 0.748 198 E HN 0.312 nan 8.360 nan 0.000 0.449 199 F N 0.048 120.076 119.950 0.130 0.000 2.134 199 F HA -0.138 4.389 4.527 0.001 0.000 0.299 199 F C 2.209 178.109 175.800 0.167 0.000 1.097 199 F CA 0.743 58.818 58.000 0.125 0.000 1.264 199 F CB -1.219 37.853 39.000 0.120 0.000 1.001 199 F HN 0.124 nan 8.300 nan 0.000 0.479 200 F N 1.173 121.274 119.950 0.251 0.000 2.134 200 F HA -0.153 4.375 4.527 0.001 0.000 0.299 200 F C 2.191 178.072 175.800 0.135 0.000 1.097 200 F CA 1.690 59.801 58.000 0.184 0.000 1.264 200 F CB -0.444 38.662 39.000 0.176 0.000 1.001 200 F HN -0.163 nan 8.300 nan 0.000 0.479 201 K N 0.228 120.683 120.400 0.092 0.000 2.155 201 K HA -0.159 4.161 4.320 0.001 0.000 0.203 201 K C 2.089 178.655 176.600 -0.056 0.000 1.052 201 K CA 1.210 57.475 56.287 -0.037 0.000 0.948 201 K CB -0.243 32.313 32.500 0.094 0.000 0.728 201 K HN 0.248 nan 8.250 nan 0.000 0.448 202 K N 1.188 121.602 120.400 0.023 0.000 2.486 202 K HA 0.053 4.373 4.320 0.001 0.000 0.194 202 K C 0.548 177.135 176.600 -0.022 0.000 1.033 202 K CA 0.127 56.428 56.287 0.024 0.000 1.004 202 K CB 0.193 32.748 32.500 0.091 0.000 0.798 202 K HN 0.002 nan 8.250 nan 0.000 0.495 203 A N 0.000 122.777 122.820 -0.071 0.000 2.254 203 A HA 0.000 4.320 4.320 0.001 0.000 0.244 203 A CA 0.000 51.980 52.037 -0.095 0.000 0.836 203 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 203 A HN 0.000 nan 8.150 nan 0.000 0.486