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 1eyr_1_A DATA FIRST_RESID 2 DATA SEQUENCE EKQNIAVILA RQNSKGLPLK NLRKXNGISL LGHTINAAIS SKCFDRIIVS DATA SEQUENCE TDGGLIAEEA KNFGVEVVLR PAELASDTAS SISGVIHALE TIGSNSGTVT DATA SEQUENCE LLQPTSPLRT GAHIREAFSL FDEKIKGSVV SACPXEHHPL KTLLQINNGE DATA SEQUENCE YAPXRHLSDL EQPRQQLPQA FRPNGAIYIN DTASLIANNC FFIAPTKLYI DATA SEQUENCE XSHQDSIDID TELDLQQAEN ILNH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.611 176.600 0.019 0.000 1.382 2 E CA 0.000 56.408 56.400 0.014 0.000 0.976 2 E CB 0.000 29.707 29.700 0.011 0.000 0.812 3 K N 1.694 122.109 120.400 0.025 0.000 2.436 3 K HA 0.160 4.479 4.320 -0.001 0.000 0.275 3 K C 0.008 176.625 176.600 0.029 0.000 0.999 3 K CA 0.329 56.635 56.287 0.033 0.000 0.980 3 K CB 0.553 33.080 32.500 0.045 0.000 0.919 3 K HN 0.328 nan 8.250 nan 0.000 0.484 4 Q N 1.890 121.712 119.800 0.035 0.000 2.315 4 Q HA 0.199 4.538 4.340 -0.001 0.000 0.273 4 Q C -1.229 174.806 176.000 0.058 0.000 1.053 4 Q CA -0.671 55.154 55.803 0.037 0.000 0.817 4 Q CB 2.301 31.057 28.738 0.031 0.000 1.326 4 Q HN 0.556 nan 8.270 nan 0.000 0.423 5 N N 2.499 121.241 118.700 0.070 0.000 2.414 5 N HA 0.316 5.055 4.740 -0.001 0.000 0.256 5 N C -0.791 174.851 175.510 0.220 0.000 1.029 5 N CA -0.179 52.955 53.050 0.140 0.000 0.948 5 N CB 0.884 39.401 38.487 0.049 0.000 1.102 5 N HN 0.275 nan 8.380 nan 0.000 0.496 6 I N 1.652 122.336 120.570 0.190 0.000 2.441 6 I HA 0.487 4.657 4.170 -0.001 0.000 0.295 6 I C 0.094 176.171 176.117 -0.066 0.000 0.994 6 I CA -0.952 60.390 61.300 0.071 0.000 1.144 6 I CB 1.342 39.354 38.000 0.019 0.000 1.314 6 I HN 0.410 nan 8.210 nan 0.000 0.445 7 A N 6.255 128.845 122.820 -0.384 0.000 2.318 7 A HA 0.740 5.060 4.320 -0.001 0.000 0.324 7 A C -0.734 176.654 177.584 -0.327 0.000 1.170 7 A CA -0.500 51.109 52.037 -0.713 0.000 0.810 7 A CB 1.253 19.314 19.000 -1.566 0.000 1.198 7 A HN 0.437 nan 8.150 nan 0.000 0.484 8 V N 3.946 123.740 119.914 -0.200 0.000 2.448 8 V HA 0.410 4.530 4.120 -0.001 0.000 0.295 8 V C -0.479 175.561 176.094 -0.090 0.000 1.025 8 V CA -0.162 62.077 62.300 -0.102 0.000 0.859 8 V CB 1.417 33.226 31.823 -0.024 0.000 0.988 8 V HN 0.747 nan 8.190 nan 0.000 0.431 9 I N 5.944 126.466 120.570 -0.079 0.000 2.390 9 I HA 0.375 4.544 4.170 -0.001 0.000 0.283 9 I C -0.429 175.666 176.117 -0.036 0.000 1.016 9 I CA -0.343 60.918 61.300 -0.065 0.000 1.151 9 I CB 1.367 39.317 38.000 -0.083 0.000 1.293 9 I HN 0.348 nan 8.210 nan 0.000 0.458 10 L N 6.404 127.614 121.223 -0.022 0.000 2.315 10 L HA 0.528 4.867 4.340 -0.001 0.000 0.283 10 L C 0.449 177.311 176.870 -0.014 0.000 1.089 10 L CA -0.178 54.658 54.840 -0.007 0.000 0.833 10 L CB 0.787 42.848 42.059 0.003 0.000 1.170 10 L HN 0.705 nan 8.230 nan 0.000 0.442 11 A N 4.874 127.687 122.820 -0.013 0.000 2.855 11 A HA 0.450 4.769 4.320 -0.001 0.000 0.313 11 A C -0.064 177.514 177.584 -0.009 0.000 1.173 11 A CA -0.821 51.208 52.037 -0.015 0.000 0.753 11 A CB 0.388 19.372 19.000 -0.025 0.000 1.200 11 A HN 0.831 nan 8.150 nan 0.000 0.442 12 R N 0.987 121.483 120.500 -0.007 0.000 2.694 12 R HA 0.253 4.592 4.340 -0.001 0.000 0.268 12 R C 0.702 177.000 176.300 -0.004 0.000 1.061 12 R CA -0.109 55.987 56.100 -0.006 0.000 1.133 12 R CB 0.670 30.966 30.300 -0.007 0.000 1.020 12 R HN 0.648 nan 8.270 nan 0.000 0.475 13 Q N 1.611 121.409 119.800 -0.002 0.000 2.083 13 Q HA -0.083 4.256 4.340 -0.001 0.000 0.198 13 Q C -0.339 175.663 176.000 0.002 0.000 0.969 13 Q CA 1.212 57.016 55.803 0.001 0.000 0.838 13 Q CB 0.235 28.975 28.738 0.003 0.000 0.900 13 Q HN 0.750 nan 8.270 nan 0.000 0.436 14 N N -0.320 118.381 118.700 0.001 0.000 2.495 14 N HA 0.290 5.029 4.740 -0.001 0.000 0.280 14 N C -1.403 174.108 175.510 0.002 0.000 1.168 14 N CA -0.369 52.682 53.050 0.002 0.000 0.978 14 N CB 1.751 40.238 38.487 0.001 0.000 1.191 14 N HN -0.062 nan 8.380 nan 0.000 0.497 15 S N -0.300 115.402 115.700 0.003 0.000 2.546 15 S HA 0.239 4.708 4.470 -0.001 0.000 0.272 15 S C -0.233 174.370 174.600 0.005 0.000 1.140 15 S CA -0.794 57.408 58.200 0.004 0.000 0.920 15 S CB 1.084 64.287 63.200 0.005 0.000 1.083 15 S HN 0.530 nan 8.310 nan 0.000 0.476 16 K N 2.555 122.958 120.400 0.004 0.000 2.487 16 K HA 0.149 4.468 4.320 -0.001 0.000 0.192 16 K C 1.499 178.102 176.600 0.006 0.000 1.027 16 K CA 0.601 56.891 56.287 0.005 0.000 1.054 16 K CB 0.119 32.621 32.500 0.004 0.000 0.824 16 K HN 0.661 nan 8.250 nan 0.000 0.510 17 G N 0.977 109.781 108.800 0.006 0.000 2.726 17 G HA2 0.037 3.997 3.960 -0.001 0.000 0.221 17 G HA3 0.037 3.997 3.960 -0.001 0.000 0.221 17 G C -0.365 174.540 174.900 0.007 0.000 1.327 17 G CA -0.207 44.898 45.100 0.007 0.000 0.884 17 G HN 0.081 nan 8.290 nan 0.000 0.581 18 L N 3.398 124.626 121.223 0.008 0.000 2.276 18 L HA 0.484 4.824 4.340 -0.001 0.000 0.286 18 L C -2.116 174.759 176.870 0.009 0.000 1.024 18 L CA -2.993 51.852 54.840 0.009 0.000 0.826 18 L CB 1.242 43.307 42.059 0.010 0.000 1.211 18 L HN 0.044 nan 8.230 nan 0.000 0.422 19 P HA -0.005 nan 4.420 nan 0.000 0.262 19 P C 0.281 177.587 177.300 0.010 0.000 1.182 19 P CA 0.053 63.158 63.100 0.009 0.000 0.761 19 P CB 0.435 32.140 31.700 0.009 0.000 0.795 20 L N -0.023 121.205 121.223 0.009 0.000 3.781 20 L HA -0.294 4.045 4.340 -0.001 0.000 0.426 20 L C 1.984 178.861 176.870 0.012 0.000 1.197 20 L CA 0.656 55.502 54.840 0.010 0.000 0.907 20 L CB -1.554 40.512 42.059 0.012 0.000 1.812 20 L HN 0.486 nan 8.230 nan 0.000 0.956 21 K N 0.869 121.275 120.400 0.010 0.000 2.059 21 K HA -0.243 4.076 4.320 -0.001 0.000 0.212 21 K C 1.642 178.250 176.600 0.012 0.000 1.050 21 K CA 2.255 58.549 56.287 0.012 0.000 0.927 21 K CB 0.010 32.516 32.500 0.009 0.000 0.714 21 K HN 0.541 nan 8.250 nan 0.000 0.447 22 N N 0.488 119.192 118.700 0.007 0.000 2.453 22 N HA -0.114 4.625 4.740 -0.001 0.000 0.183 22 N C 1.371 176.884 175.510 0.005 0.000 1.041 22 N CA 0.907 53.958 53.050 0.002 0.000 0.900 22 N CB 0.038 38.520 38.487 -0.008 0.000 0.961 22 N HN 0.308 nan 8.380 nan 0.000 0.443 23 L N -0.022 121.209 121.223 0.013 0.000 2.585 23 L HA 0.143 4.483 4.340 -0.001 0.000 0.226 23 L C 0.453 177.342 176.870 0.032 0.000 1.113 23 L CA -0.155 54.697 54.840 0.021 0.000 0.876 23 L CB 0.185 42.257 42.059 0.021 0.000 1.072 23 L HN -0.147 nan 8.230 nan 0.000 0.468 24 R N 2.185 122.704 120.500 0.032 0.000 2.522 24 R HA 0.119 4.459 4.340 -0.001 0.000 0.284 24 R C 0.175 176.510 176.300 0.059 0.000 1.032 24 R CA 0.367 56.490 56.100 0.039 0.000 1.049 24 R CB 0.374 30.694 30.300 0.032 0.000 0.956 24 R HN 0.193 nan 8.270 nan 0.000 0.422 28 G N 0.762 109.615 108.800 0.090 0.000 2.225 28 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.254 28 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.254 28 G C -0.011 174.916 174.900 0.045 0.000 0.988 28 G CA 0.285 45.420 45.100 0.059 0.000 0.625 28 G HN 0.346 nan 8.290 nan 0.000 0.527 29 I N 1.936 122.528 120.570 0.037 0.000 2.465 29 I HA 0.455 4.624 4.170 -0.001 0.000 0.291 29 I C 0.971 177.083 176.117 -0.007 0.000 1.014 29 I CA -0.476 60.783 61.300 -0.068 0.000 1.093 29 I CB 2.039 39.794 38.000 -0.408 0.000 1.267 29 I HN 0.316 nan 8.210 nan 0.000 0.431 30 S N 5.756 121.472 115.700 0.027 0.000 2.569 30 S HA 0.157 4.626 4.470 -0.001 0.000 0.274 30 S C 1.228 175.882 174.600 0.091 0.000 1.353 30 S CA -0.412 57.821 58.200 0.054 0.000 1.023 30 S CB 0.695 63.911 63.200 0.028 0.000 0.876 30 S HN 0.615 nan 8.310 nan 0.000 0.540 31 L N 0.829 122.118 121.223 0.111 0.000 2.012 31 L HA -0.136 4.203 4.340 -0.001 0.000 0.210 31 L C 2.590 179.481 176.870 0.034 0.000 1.073 31 L CA 1.371 56.283 54.840 0.119 0.000 0.748 31 L CB -0.780 41.310 42.059 0.051 0.000 0.891 31 L HN 0.727 nan 8.230 nan 0.000 0.431 32 L N 0.437 121.631 121.223 -0.048 0.000 2.013 32 L HA -0.139 4.200 4.340 -0.001 0.000 0.212 32 L C 2.384 179.067 176.870 -0.310 0.000 1.073 32 L CA 2.318 57.073 54.840 -0.141 0.000 0.753 32 L CB -1.238 40.735 42.059 -0.143 0.000 0.890 32 L HN 0.163 nan 8.230 nan 0.000 0.432 33 G N -1.738 106.791 108.800 -0.451 0.000 2.440 33 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.218 33 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.218 33 G C 1.526 176.156 174.900 -0.449 0.000 1.154 33 G CA 0.953 45.515 45.100 -0.896 0.000 0.767 33 G HN 0.584 nan 8.290 nan 0.000 0.552 34 H N 0.223 119.203 119.070 -0.150 0.000 2.352 34 H HA -0.063 4.492 4.556 -0.001 0.000 0.299 34 H C 2.888 178.180 175.328 -0.059 0.000 1.097 34 H CA 1.782 57.799 56.048 -0.051 0.000 1.311 34 H CB -0.449 29.304 29.762 -0.014 0.000 1.377 34 H HN 0.271 nan 8.280 nan 0.000 0.504 35 T N 1.084 115.657 114.554 0.032 0.000 2.857 35 T HA -0.032 4.317 4.350 -0.001 0.000 0.266 35 T C 2.365 177.039 174.700 -0.044 0.000 1.048 35 T CA 0.625 62.726 62.100 0.001 0.000 1.139 35 T CB -0.132 68.724 68.868 -0.021 0.000 0.874 35 T HN 0.206 nan 8.240 nan 0.000 0.455 36 I N 1.459 121.936 120.570 -0.155 0.000 2.226 36 I HA -0.190 3.979 4.170 -0.001 0.000 0.245 36 I C 2.319 178.427 176.117 -0.015 0.000 1.100 36 I CA 1.286 62.500 61.300 -0.144 0.000 1.374 36 I CB -0.454 37.340 38.000 -0.343 0.000 1.057 36 I HN 0.324 nan 8.210 nan 0.000 0.413 37 N N 0.692 119.391 118.700 -0.001 0.000 2.104 37 N HA -0.195 4.544 4.740 -0.001 0.000 0.190 37 N C 1.958 177.524 175.510 0.093 0.000 1.024 37 N CA 1.207 54.317 53.050 0.100 0.000 0.853 37 N CB -0.171 38.385 38.487 0.114 0.000 1.008 37 N HN 0.347 nan 8.380 nan 0.000 0.424 38 A N 1.044 123.916 122.820 0.087 0.000 1.933 38 A HA -0.014 4.305 4.320 -0.001 0.000 0.218 38 A C 2.294 179.964 177.584 0.142 0.000 1.175 38 A CA 1.655 53.753 52.037 0.102 0.000 0.628 38 A CB -0.690 18.373 19.000 0.106 0.000 0.814 38 A HN 0.367 nan 8.150 nan 0.000 0.444 39 A N -0.154 122.761 122.820 0.158 0.000 1.898 39 A HA -0.005 4.315 4.320 -0.001 0.000 0.216 39 A C 2.119 179.874 177.584 0.285 0.000 1.181 39 A CA 1.389 53.604 52.037 0.297 0.000 0.620 39 A CB -0.519 18.536 19.000 0.093 0.000 0.819 39 A HN 0.483 nan 8.150 nan 0.000 0.442 40 I N 0.584 121.252 120.570 0.163 0.000 2.163 40 I HA -0.237 3.932 4.170 -0.001 0.000 0.240 40 I C 2.880 179.045 176.117 0.082 0.000 1.081 40 I CA 1.673 63.049 61.300 0.126 0.000 1.353 40 I CB -0.325 37.741 38.000 0.110 0.000 1.054 40 I HN 0.491 nan 8.210 nan 0.000 0.407 41 S N 0.373 116.115 115.700 0.070 0.000 2.442 41 S HA -0.163 4.306 4.470 -0.001 0.000 0.236 41 S C 2.082 176.682 174.600 0.000 0.000 1.007 41 S CA 1.157 59.376 58.200 0.033 0.000 0.965 41 S CB -0.745 62.476 63.200 0.035 0.000 0.773 41 S HN 0.567 nan 8.310 nan 0.000 0.504 42 S N 1.968 117.672 115.700 0.006 0.000 2.402 42 S HA -0.030 4.439 4.470 -0.001 0.000 0.229 42 S C 0.944 175.448 174.600 -0.161 0.000 1.021 42 S CA 0.937 59.095 58.200 -0.071 0.000 0.974 42 S CB -0.820 62.337 63.200 -0.071 0.000 0.800 42 S HN 0.628 nan 8.310 nan 0.000 0.484 43 K N -1.053 119.266 120.400 -0.135 0.000 3.209 43 K HA -0.170 4.149 4.320 -0.001 0.000 0.289 43 K C 0.488 176.884 176.600 -0.339 0.000 1.191 43 K CA 0.599 56.787 56.287 -0.165 0.000 0.851 43 K CB -2.682 29.745 32.500 -0.121 0.000 1.242 43 K HN 0.562 nan 8.250 nan 0.000 0.480 44 C N 0.017 118.940 119.300 -0.628 0.000 2.673 44 C HA 0.164 4.623 4.460 -0.001 0.000 0.264 44 C C 0.607 174.938 174.990 -1.099 0.000 1.304 44 C CA -0.177 58.178 59.018 -1.105 0.000 1.727 44 C CB -0.631 26.099 27.740 -1.684 0.000 1.932 44 C HN 0.268 nan 8.230 nan 0.000 0.563 45 F N 0.705 120.527 119.950 -0.214 0.000 2.522 45 F HA 0.365 4.892 4.527 -0.001 0.000 0.324 45 F C 0.929 176.676 175.800 -0.089 0.000 1.077 45 F CA -0.986 56.934 58.000 -0.132 0.000 0.944 45 F CB 0.567 39.531 39.000 -0.061 0.000 1.175 45 F HN -0.066 nan 8.300 nan 0.000 0.468 46 D N 0.660 121.137 120.400 0.129 0.000 2.271 46 D HA 0.072 4.711 4.640 -0.001 0.000 0.206 46 D C 0.327 176.669 176.300 0.071 0.000 0.967 46 D CA 0.934 54.971 54.000 0.061 0.000 0.867 46 D CB 0.440 41.261 40.800 0.035 0.000 0.960 46 D HN 0.458 nan 8.370 nan 0.000 0.509 47 R N 0.001 120.556 120.500 0.093 0.000 2.651 47 R HA 0.610 4.949 4.340 -0.001 0.000 0.278 47 R C -0.891 175.405 176.300 -0.007 0.000 1.010 47 R CA -0.546 55.578 56.100 0.041 0.000 0.896 47 R CB 2.508 32.819 30.300 0.018 0.000 1.211 47 R HN -0.151 nan 8.270 nan 0.000 0.456 48 I N 3.607 124.157 120.570 -0.034 0.000 2.439 48 I HA 0.345 4.515 4.170 -0.001 0.000 0.285 48 I C -0.990 175.083 176.117 -0.074 0.000 1.021 48 I CA -0.834 60.400 61.300 -0.109 0.000 1.091 48 I CB 1.625 39.583 38.000 -0.070 0.000 1.242 48 I HN 0.326 nan 8.210 nan 0.000 0.439 49 I N 7.124 127.638 120.570 -0.095 0.000 2.441 49 I HA 0.394 4.563 4.170 -0.001 0.000 0.295 49 I C -0.186 175.897 176.117 -0.057 0.000 0.994 49 I CA -0.828 60.439 61.300 -0.056 0.000 1.144 49 I CB 2.007 39.981 38.000 -0.043 0.000 1.314 49 I HN 0.101 nan 8.210 nan 0.000 0.445 50 V N 4.653 124.547 119.914 -0.033 0.000 2.384 50 V HA 0.454 4.573 4.120 -0.001 0.000 0.287 50 V C -0.024 176.066 176.094 -0.006 0.000 1.020 50 V CA -0.535 61.746 62.300 -0.031 0.000 0.850 50 V CB 1.629 33.432 31.823 -0.032 0.000 0.987 50 V HN 0.767 nan 8.190 nan 0.000 0.436 51 S N 4.195 119.896 115.700 0.003 0.000 2.429 51 S HA 0.727 5.197 4.470 -0.001 0.000 0.302 51 S C -0.321 174.289 174.600 0.017 0.000 1.115 51 S CA -0.131 58.086 58.200 0.029 0.000 1.095 51 S CB 1.118 64.351 63.200 0.055 0.000 0.987 51 S HN 0.930 nan 8.310 nan 0.000 0.474 52 T N 1.812 116.378 114.554 0.019 0.000 2.762 52 T HA 0.409 4.758 4.350 -0.001 0.000 0.301 52 T C -0.750 173.952 174.700 0.004 0.000 1.299 52 T CA -0.501 61.603 62.100 0.007 0.000 1.005 52 T CB 1.327 70.197 68.868 0.004 0.000 1.377 52 T HN 0.693 nan 8.240 nan 0.000 0.504 53 D N -0.382 120.016 120.400 -0.003 0.000 2.441 53 D HA 0.268 4.907 4.640 -0.001 0.000 0.210 53 D C 0.781 177.081 176.300 -0.000 0.000 1.102 53 D CA -0.067 53.929 54.000 -0.007 0.000 0.840 53 D CB 0.158 40.949 40.800 -0.016 0.000 0.990 53 D HN 0.627 nan 8.370 nan 0.000 0.505 54 G N -0.647 108.154 108.800 0.003 0.000 2.481 54 G HA2 0.478 4.438 3.960 -0.001 0.000 0.315 54 G HA3 0.478 4.438 3.960 -0.001 0.000 0.315 54 G C 0.864 175.770 174.900 0.010 0.000 1.231 54 G CA -0.454 44.650 45.100 0.006 0.000 0.968 54 G HN 0.020 nan 8.290 nan 0.000 0.482 55 G N 0.149 108.956 108.800 0.011 0.000 2.422 55 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.218 55 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.218 55 G C 1.598 176.508 174.900 0.017 0.000 1.146 55 G CA 0.605 45.713 45.100 0.014 0.000 0.769 55 G HN 0.468 nan 8.290 nan 0.000 0.547 56 L N 0.343 121.576 121.223 0.016 0.000 2.093 56 L HA -0.033 4.306 4.340 -0.001 0.000 0.208 56 L C 2.782 179.666 176.870 0.024 0.000 1.085 56 L CA 0.403 55.255 54.840 0.020 0.000 0.755 56 L CB -0.405 41.664 42.059 0.018 0.000 0.904 56 L HN 0.119 nan 8.230 nan 0.000 0.435 57 I N 0.470 121.050 120.570 0.017 0.000 2.202 57 I HA -0.221 3.949 4.170 -0.001 0.000 0.242 57 I C 2.895 179.025 176.117 0.021 0.000 1.091 57 I CA 1.560 62.868 61.300 0.014 0.000 1.368 57 I CB -1.372 36.630 38.000 0.004 0.000 1.058 57 I HN 0.162 nan 8.210 nan 0.000 0.410 58 A N 0.410 123.243 122.820 0.021 0.000 1.908 58 A HA -0.267 4.052 4.320 -0.001 0.000 0.218 58 A C 2.372 179.979 177.584 0.038 0.000 1.181 58 A CA 2.017 54.070 52.037 0.026 0.000 0.627 58 A CB -0.760 18.254 19.000 0.022 0.000 0.818 58 A HN 0.523 nan 8.150 nan 0.000 0.445 59 E N -0.546 119.676 120.200 0.037 0.000 2.077 59 E HA -0.269 4.080 4.350 -0.001 0.000 0.193 59 E C 1.996 178.639 176.600 0.072 0.000 0.989 59 E CA 1.505 57.931 56.400 0.044 0.000 0.800 59 E CB -0.116 29.605 29.700 0.034 0.000 0.746 59 E HN 0.640 nan 8.360 nan 0.000 0.452 60 E N 0.510 120.760 120.200 0.084 0.000 2.051 60 E HA -0.175 4.175 4.350 -0.001 0.000 0.192 60 E C 1.796 178.533 176.600 0.228 0.000 0.991 60 E CA 1.674 58.164 56.400 0.149 0.000 0.799 60 E CB -0.398 29.363 29.700 0.101 0.000 0.748 60 E HN 0.324 nan 8.360 nan 0.000 0.449 61 A N 0.722 123.614 122.820 0.120 0.000 1.908 61 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 61 A C 2.092 179.771 177.584 0.158 0.000 1.181 61 A CA 1.978 54.080 52.037 0.109 0.000 0.627 61 A CB -0.514 18.506 19.000 0.033 0.000 0.818 61 A HN 0.242 nan 8.150 nan 0.000 0.445 62 K N -0.296 120.169 120.400 0.109 0.000 2.097 62 K HA -0.105 4.214 4.320 -0.001 0.000 0.206 62 K C 1.494 178.142 176.600 0.080 0.000 1.049 62 K CA 1.243 57.577 56.287 0.079 0.000 0.933 62 K CB -0.207 32.321 32.500 0.047 0.000 0.717 62 K HN 0.383 nan 8.250 nan 0.000 0.442 63 N N 0.265 119.021 118.700 0.094 0.000 2.364 63 N HA -0.112 4.627 4.740 -0.001 0.000 0.183 63 N C 0.994 176.438 175.510 -0.109 0.000 1.022 63 N CA 1.057 54.102 53.050 -0.009 0.000 0.883 63 N CB -0.062 38.407 38.487 -0.030 0.000 0.965 63 N HN 0.120 nan 8.380 nan 0.000 0.438 64 F N -0.149 119.794 119.950 -0.012 0.000 2.765 64 F HA 0.268 4.794 4.527 -0.001 0.000 0.302 64 F C 1.613 177.408 175.800 -0.008 0.000 1.111 64 F CA 0.042 58.035 58.000 -0.012 0.000 1.359 64 F CB -0.064 38.927 39.000 -0.014 0.000 1.097 64 F HN 0.012 nan 8.300 nan 0.000 0.577 65 G N 1.233 110.097 108.800 0.108 0.000 2.198 65 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.257 65 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.257 65 G C -0.036 174.908 174.900 0.073 0.000 1.042 65 G CA 0.231 45.370 45.100 0.065 0.000 0.791 65 G HN 0.505 nan 8.290 nan 0.000 0.502 66 V N -4.125 115.840 119.914 0.085 0.000 3.103 66 V HA 0.894 5.013 4.120 -0.001 0.000 0.318 66 V C 0.320 176.434 176.094 0.033 0.000 1.114 66 V CA -1.490 60.842 62.300 0.052 0.000 1.020 66 V CB 1.771 33.619 31.823 0.042 0.000 1.085 66 V HN 0.290 nan 8.190 nan 0.000 0.446 67 E N 0.409 120.618 120.200 0.015 0.000 2.373 67 E HA 0.571 4.921 4.350 -0.001 0.000 0.263 67 E C -1.171 175.433 176.600 0.006 0.000 1.073 67 E CA -0.505 55.901 56.400 0.008 0.000 0.894 67 E CB 1.844 31.544 29.700 -0.001 0.000 1.008 67 E HN 0.557 nan 8.360 nan 0.000 0.420 68 V N 2.642 122.562 119.914 0.010 0.000 2.540 68 V HA 0.284 4.403 4.120 -0.001 0.000 0.302 68 V C -0.482 175.623 176.094 0.017 0.000 1.035 68 V CA -0.780 61.528 62.300 0.014 0.000 0.873 68 V CB 1.946 33.780 31.823 0.019 0.000 0.992 68 V HN 0.367 nan 8.190 nan 0.000 0.428 69 V N 5.915 125.845 119.914 0.027 0.000 2.495 69 V HA 0.488 4.607 4.120 -0.001 0.000 0.298 69 V C -0.271 175.869 176.094 0.076 0.000 1.031 69 V CA -0.566 61.763 62.300 0.049 0.000 0.871 69 V CB 1.922 33.777 31.823 0.053 0.000 0.988 69 V HN 0.633 nan 8.190 nan 0.000 0.432 70 L N 5.610 126.889 121.223 0.093 0.000 2.264 70 L HA 0.559 4.898 4.340 -0.001 0.000 0.289 70 L C 0.390 177.325 176.870 0.108 0.000 1.044 70 L CA -0.341 54.546 54.840 0.078 0.000 0.807 70 L CB 0.978 43.069 42.059 0.053 0.000 1.192 70 L HN 0.525 nan 8.230 nan 0.000 0.425 71 R N 3.562 124.074 120.500 0.019 0.000 2.428 71 R HA 0.420 4.759 4.340 -0.001 0.000 0.294 71 R C -2.275 173.956 176.300 -0.115 0.000 1.000 71 R CA -1.637 54.390 56.100 -0.122 0.000 0.960 71 R CB 1.404 31.626 30.300 -0.130 0.000 1.076 71 R HN 0.310 nan 8.270 nan 0.000 0.475 72 P HA 0.025 nan 4.420 nan 0.000 0.272 72 P C -0.071 177.178 177.300 -0.084 0.000 1.230 72 P CA 0.053 63.094 63.100 -0.099 0.000 0.788 72 P CB 0.764 32.398 31.700 -0.110 0.000 0.949 73 A N 2.268 125.058 122.820 -0.050 0.000 1.917 73 A HA -0.239 4.080 4.320 -0.001 0.000 0.219 73 A C 1.875 179.432 177.584 -0.044 0.000 1.182 73 A CA 1.873 53.887 52.037 -0.039 0.000 0.633 73 A CB -1.148 17.837 19.000 -0.025 0.000 0.819 73 A HN 0.731 nan 8.150 nan 0.000 0.448 74 E N 0.277 120.448 120.200 -0.049 0.000 2.153 74 E HA -0.167 4.182 4.350 -0.001 0.000 0.194 74 E C 1.655 178.221 176.600 -0.057 0.000 0.988 74 E CA 1.337 57.710 56.400 -0.045 0.000 0.811 74 E CB -0.495 29.181 29.700 -0.040 0.000 0.746 74 E HN 0.630 nan 8.360 nan 0.000 0.466 75 L N 0.200 121.368 121.223 -0.093 0.000 2.591 75 L HA 0.182 4.521 4.340 -0.001 0.000 0.228 75 L C 2.032 178.858 176.870 -0.073 0.000 1.133 75 L CA 0.488 55.266 54.840 -0.104 0.000 0.880 75 L CB 0.091 42.026 42.059 -0.206 0.000 1.033 75 L HN 0.169 nan 8.230 nan 0.000 0.450 76 A N -0.918 121.867 122.820 -0.059 0.000 2.431 76 A HA 0.167 4.487 4.320 -0.001 0.000 0.239 76 A C 1.204 178.773 177.584 -0.024 0.000 1.230 76 A CA 0.063 52.078 52.037 -0.038 0.000 0.928 76 A CB 0.077 19.055 19.000 -0.037 0.000 1.006 76 A HN 0.318 nan 8.150 nan 0.000 0.520 77 S N -0.281 115.405 115.700 -0.024 0.000 2.587 77 S HA 0.067 4.536 4.470 -0.001 0.000 0.260 77 S C 0.645 175.240 174.600 -0.009 0.000 1.353 77 S CA 0.586 58.777 58.200 -0.015 0.000 0.995 77 S CB 0.578 63.769 63.200 -0.015 0.000 0.912 77 S HN 0.253 nan 8.310 nan 0.000 0.568 78 D N 0.116 120.513 120.400 -0.005 0.000 2.309 78 D HA -0.057 4.583 4.640 -0.001 0.000 0.212 78 D C 1.916 178.216 176.300 0.001 0.000 0.968 78 D CA 1.732 55.731 54.000 -0.001 0.000 0.882 78 D CB -0.203 40.597 40.800 -0.000 0.000 0.918 78 D HN 0.799 nan 8.370 nan 0.000 0.503 79 T N -3.037 111.516 114.554 -0.001 0.000 3.037 79 T HA 0.376 4.726 4.350 -0.001 0.000 0.251 79 T C 0.956 175.657 174.700 0.002 0.000 1.079 79 T CA 0.060 62.160 62.100 0.001 0.000 1.067 79 T CB -0.036 68.832 68.868 -0.001 0.000 0.948 79 T HN 0.102 nan 8.240 nan 0.000 0.496 80 A N 2.818 125.636 122.820 -0.003 0.000 2.548 80 A HA 0.487 4.807 4.320 -0.001 0.000 0.247 80 A C 0.895 178.485 177.584 0.010 0.000 1.067 80 A CA -0.153 51.882 52.037 -0.004 0.000 0.757 80 A CB -0.294 18.697 19.000 -0.016 0.000 0.996 80 A HN 0.742 nan 8.150 nan 0.000 0.504 81 S N 2.705 118.415 115.700 0.017 0.000 2.585 81 S HA 0.232 4.702 4.470 -0.001 0.000 0.273 81 S C 1.103 175.742 174.600 0.065 0.000 1.339 81 S CA 0.070 58.294 58.200 0.040 0.000 1.028 81 S CB 1.284 64.504 63.200 0.033 0.000 0.906 81 S HN 0.652 nan 8.310 nan 0.000 0.528 82 S N 1.065 116.835 115.700 0.118 0.000 2.383 82 S HA -0.076 4.393 4.470 -0.001 0.000 0.227 82 S C 1.625 176.386 174.600 0.268 0.000 1.026 82 S CA 0.928 59.232 58.200 0.174 0.000 0.981 82 S CB -0.666 62.618 63.200 0.141 0.000 0.818 82 S HN 0.727 nan 8.310 nan 0.000 0.472 83 I N 2.340 123.036 120.570 0.210 0.000 2.226 83 I HA -0.189 3.981 4.170 -0.001 0.000 0.245 83 I C 2.395 178.465 176.117 -0.078 0.000 1.100 83 I CA 1.713 62.906 61.300 -0.178 0.000 1.374 83 I CB -0.625 37.113 38.000 -0.437 0.000 1.057 83 I HN 0.348 nan 8.210 nan 0.000 0.413 84 S N -0.117 115.571 115.700 -0.020 0.000 2.399 84 S HA -0.066 4.403 4.470 -0.001 0.000 0.231 84 S C 2.229 176.853 174.600 0.040 0.000 1.022 84 S CA 0.877 59.075 58.200 -0.003 0.000 0.983 84 S CB -1.549 61.648 63.200 -0.004 0.000 0.803 84 S HN 0.510 nan 8.310 nan 0.000 0.480 85 G N 1.091 109.923 108.800 0.054 0.000 2.408 85 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.217 85 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.217 85 G C 1.416 176.384 174.900 0.114 0.000 1.150 85 G CA 0.851 45.996 45.100 0.076 0.000 0.776 85 G HN 0.481 nan 8.290 nan 0.000 0.542 86 V N 1.510 121.489 119.914 0.107 0.000 2.379 86 V HA -0.087 4.033 4.120 -0.001 0.000 0.245 86 V C 2.776 178.895 176.094 0.042 0.000 1.044 86 V CA 0.849 63.206 62.300 0.094 0.000 1.036 86 V CB -0.266 31.654 31.823 0.161 0.000 0.664 86 V HN 0.252 nan 8.190 nan 0.000 0.453 87 I N 0.120 120.697 120.570 0.012 0.000 2.163 87 I HA -0.269 3.901 4.170 -0.001 0.000 0.243 87 I C 2.470 178.603 176.117 0.026 0.000 1.085 87 I CA 2.065 63.363 61.300 -0.004 0.000 1.347 87 I CB -1.477 36.510 38.000 -0.021 0.000 1.044 87 I HN 0.497 nan 8.210 nan 0.000 0.408 88 H N 1.473 120.533 119.070 -0.018 0.000 2.353 88 H HA -0.133 4.422 4.556 -0.001 0.000 0.300 88 H C 2.105 177.428 175.328 -0.008 0.000 1.090 88 H CA 1.840 57.881 56.048 -0.011 0.000 1.327 88 H CB 0.369 30.127 29.762 -0.007 0.000 1.383 88 H HN 0.267 nan 8.280 nan 0.000 0.508 89 A N 1.323 124.149 122.820 0.010 0.000 1.877 89 A HA -0.117 4.202 4.320 -0.001 0.000 0.216 89 A C 2.863 180.395 177.584 -0.085 0.000 1.186 89 A CA 1.414 53.429 52.037 -0.037 0.000 0.620 89 A CB -0.919 18.097 19.000 0.026 0.000 0.822 89 A HN 0.423 nan 8.150 nan 0.000 0.443 90 L N -0.922 120.268 121.223 -0.054 0.000 2.046 90 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 90 L C 2.602 179.427 176.870 -0.075 0.000 1.077 90 L CA 1.685 56.495 54.840 -0.050 0.000 0.747 90 L CB -0.564 41.477 42.059 -0.029 0.000 0.896 90 L HN 0.460 nan 8.230 nan 0.000 0.432 91 E N -0.516 119.620 120.200 -0.106 0.000 2.072 91 E HA -0.172 4.177 4.350 -0.001 0.000 0.191 91 E C 2.124 178.635 176.600 -0.148 0.000 0.985 91 E CA 1.691 58.022 56.400 -0.115 0.000 0.801 91 E CB 0.010 29.641 29.700 -0.116 0.000 0.750 91 E HN 0.449 nan 8.360 nan 0.000 0.452 92 T N 1.639 116.049 114.554 -0.240 0.000 2.708 92 T HA -0.140 4.209 4.350 -0.001 0.000 0.266 92 T C 2.038 176.672 174.700 -0.109 0.000 1.037 92 T CA 1.427 63.400 62.100 -0.211 0.000 1.146 92 T CB -0.246 68.451 68.868 -0.286 0.000 0.865 92 T HN 0.347 nan 8.240 nan 0.000 0.435 93 I N -0.986 119.531 120.570 -0.088 0.000 3.251 93 I HA 0.384 4.553 4.170 -0.001 0.000 0.277 93 I C 1.513 177.606 176.117 -0.040 0.000 1.268 93 I CA 0.502 61.772 61.300 -0.051 0.000 1.449 93 I CB -0.616 37.362 38.000 -0.037 0.000 1.083 93 I HN 0.343 nan 8.210 nan 0.000 0.464 94 G N 1.855 110.627 108.800 -0.047 0.000 2.171 94 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.238 94 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.238 94 G C 0.175 175.062 174.900 -0.021 0.000 1.039 94 G CA 0.363 45.443 45.100 -0.033 0.000 0.759 94 G HN 0.652 nan 8.290 nan 0.000 0.501 95 S N -0.131 115.556 115.700 -0.021 0.000 2.442 95 S HA 0.646 5.115 4.470 -0.001 0.000 0.297 95 S C 0.878 175.474 174.600 -0.007 0.000 1.131 95 S CA 0.138 58.333 58.200 -0.008 0.000 1.092 95 S CB 0.459 63.657 63.200 -0.002 0.000 0.998 95 S HN 0.861 nan 8.310 nan 0.000 0.478 96 N N 2.160 120.860 118.700 0.001 0.000 2.232 96 N HA 0.159 4.899 4.740 -0.001 0.000 0.240 96 N C -0.739 174.779 175.510 0.014 0.000 1.307 96 N CA -0.557 52.495 53.050 0.003 0.000 0.859 96 N CB 0.795 39.282 38.487 -0.002 0.000 1.260 96 N HN 0.330 nan 8.380 nan 0.000 0.501 97 S N -0.686 115.026 115.700 0.020 0.000 2.614 97 S HA 0.723 5.192 4.470 -0.001 0.000 0.275 97 S C -0.074 174.551 174.600 0.041 0.000 1.161 97 S CA 0.381 58.600 58.200 0.032 0.000 0.969 97 S CB 1.371 64.588 63.200 0.028 0.000 1.059 97 S HN 0.667 nan 8.310 nan 0.000 0.482 98 G N 2.565 111.399 108.800 0.057 0.000 2.178 98 G HA2 0.180 4.140 3.960 -0.001 0.000 0.147 98 G HA3 0.180 4.140 3.960 -0.001 0.000 0.147 98 G C -0.318 174.618 174.900 0.060 0.000 1.245 98 G CA 0.328 45.468 45.100 0.066 0.000 1.275 98 G HN 1.843 nan 8.290 nan 0.000 0.491 99 T N -2.574 112.005 114.554 0.041 0.000 2.906 99 T HA 0.769 5.118 4.350 -0.001 0.000 0.295 99 T C -1.160 173.570 174.700 0.049 0.000 1.061 99 T CA -0.004 62.083 62.100 -0.022 0.000 1.000 99 T CB 2.054 70.838 68.868 -0.139 0.000 1.103 99 T HN 1.970 nan 8.240 nan 0.000 0.486 100 V N 1.703 121.629 119.914 0.022 0.000 2.588 100 V HA 0.769 4.888 4.120 -0.001 0.000 0.304 100 V C -1.053 175.078 176.094 0.062 0.000 1.042 100 V CA -0.179 62.155 62.300 0.056 0.000 0.877 100 V CB 2.184 34.032 31.823 0.042 0.000 0.996 100 V HN 1.237 nan 8.190 nan 0.000 0.425 101 T N 7.545 122.144 114.554 0.076 0.000 2.841 101 T HA 0.467 4.817 4.350 -0.001 0.000 0.285 101 T C -0.870 173.835 174.700 0.007 0.000 0.991 101 T CA -0.264 61.879 62.100 0.072 0.000 0.966 101 T CB 1.279 70.292 68.868 0.242 0.000 0.962 101 T HN 0.662 nan 8.240 nan 0.000 0.438 102 L N 4.953 126.198 121.223 0.037 0.000 2.290 102 L HA 0.589 4.928 4.340 -0.001 0.000 0.284 102 L C -1.216 175.660 176.870 0.010 0.000 1.078 102 L CA -0.174 54.657 54.840 -0.014 0.000 0.815 102 L CB 0.109 42.059 42.059 -0.182 0.000 1.162 102 L HN 0.602 nan 8.230 nan 0.000 0.435 103 L N 5.941 127.148 121.223 -0.028 0.000 2.388 103 L HA 0.429 4.769 4.340 -0.001 0.000 0.267 103 L C -0.363 176.497 176.870 -0.018 0.000 0.995 103 L CA -0.471 54.361 54.840 -0.012 0.000 0.864 103 L CB 1.381 43.422 42.059 -0.030 0.000 1.216 103 L HN 0.631 nan 8.230 nan 0.000 0.430 104 Q N 3.749 123.550 119.800 0.002 0.000 2.304 104 Q HA 0.140 4.479 4.340 -0.001 0.000 0.260 104 Q C -1.552 174.445 176.000 -0.005 0.000 0.965 104 Q CA -1.645 54.156 55.803 -0.004 0.000 0.898 104 Q CB 1.406 30.152 28.738 0.013 0.000 1.196 104 Q HN 0.312 nan 8.270 nan 0.000 0.402 105 P HA -0.125 nan 4.420 nan 0.000 0.228 105 P C 0.732 178.032 177.300 0.000 0.000 1.151 105 P CA 1.076 64.170 63.100 -0.011 0.000 0.770 105 P CB 0.155 31.842 31.700 -0.022 0.000 0.786 106 T N -5.048 109.507 114.554 0.001 0.000 3.160 106 T HA 0.074 4.424 4.350 -0.001 0.000 0.257 106 T C 0.795 175.494 174.700 -0.001 0.000 1.147 106 T CA 0.226 62.327 62.100 0.002 0.000 1.064 106 T CB -0.519 68.353 68.868 0.006 0.000 0.949 106 T HN -0.081 nan 8.240 nan 0.000 0.526 107 S N 3.186 118.886 115.700 -0.000 0.000 2.217 107 S HA 0.291 4.761 4.470 -0.001 0.000 0.168 107 S C -1.676 172.923 174.600 -0.001 0.000 1.526 107 S CA -1.087 57.111 58.200 -0.004 0.000 1.150 107 S CB 1.234 64.432 63.200 -0.004 0.000 1.158 107 S HN 0.339 nan 8.310 nan 0.000 0.473 108 P HA -0.015 nan 4.420 nan 0.000 0.226 108 P C 0.807 178.064 177.300 -0.072 0.000 1.153 108 P CA 0.697 63.753 63.100 -0.074 0.000 0.777 108 P CB 0.118 31.708 31.700 -0.182 0.000 0.794 109 L N -1.068 120.140 121.223 -0.026 0.000 2.591 109 L HA 0.141 4.480 4.340 -0.001 0.000 0.228 109 L C 1.592 178.551 176.870 0.149 0.000 1.133 109 L CA -0.202 54.655 54.840 0.028 0.000 0.880 109 L CB -0.320 41.750 42.059 0.019 0.000 1.033 109 L HN -0.103 nan 8.230 nan 0.000 0.450 110 R N 2.256 122.842 120.500 0.144 0.000 2.210 110 R HA 0.170 4.509 4.340 -0.001 0.000 0.338 110 R C -0.099 176.364 176.300 0.271 0.000 1.062 110 R CA 0.069 56.341 56.100 0.287 0.000 0.902 110 R CB 0.698 31.073 30.300 0.125 0.000 1.050 110 R HN 0.105 nan 8.270 nan 0.000 0.461 111 T N 0.454 115.190 114.554 0.304 0.000 2.849 111 T HA 0.316 4.665 4.350 -0.001 0.000 0.276 111 T C 1.515 176.238 174.700 0.038 0.000 0.971 111 T CA -0.200 61.920 62.100 0.033 0.000 0.949 111 T CB 1.330 70.085 68.868 -0.188 0.000 1.093 111 T HN 0.494 nan 8.240 nan 0.000 0.545 112 G N -0.129 108.679 108.800 0.013 0.000 2.422 112 G HA2 0.007 3.967 3.960 -0.001 0.000 0.218 112 G HA3 0.007 3.967 3.960 -0.001 0.000 0.218 112 G C 1.735 176.624 174.900 -0.018 0.000 1.146 112 G CA 0.775 45.888 45.100 0.023 0.000 0.769 112 G HN 1.067 nan 8.290 nan 0.000 0.547 113 A N 0.438 123.213 122.820 -0.074 0.000 1.898 113 A HA -0.022 4.297 4.320 -0.001 0.000 0.216 113 A C 2.010 179.577 177.584 -0.029 0.000 1.181 113 A CA 1.737 53.727 52.037 -0.078 0.000 0.620 113 A CB -0.743 18.187 19.000 -0.118 0.000 0.819 113 A HN 0.564 nan 8.150 nan 0.000 0.442 114 H N -0.510 118.574 119.070 0.024 0.000 2.352 114 H HA -0.095 4.460 4.556 -0.001 0.000 0.299 114 H C 1.969 177.164 175.328 -0.222 0.000 1.097 114 H CA 1.496 57.554 56.048 0.018 0.000 1.311 114 H CB -0.147 29.691 29.762 0.127 0.000 1.377 114 H HN 0.453 nan 8.280 nan 0.000 0.504 115 I N 0.256 120.847 120.570 0.034 0.000 2.179 115 I HA -0.267 3.902 4.170 -0.001 0.000 0.242 115 I C 2.705 178.807 176.117 -0.025 0.000 1.088 115 I CA 1.099 62.403 61.300 0.006 0.000 1.357 115 I CB -0.253 37.823 38.000 0.127 0.000 1.051 115 I HN 0.175 nan 8.210 nan 0.000 0.409 116 R N 1.007 121.478 120.500 -0.048 0.000 2.083 116 R HA -0.216 4.123 4.340 -0.001 0.000 0.237 116 R C 2.205 178.467 176.300 -0.064 0.000 1.137 116 R CA 1.854 57.919 56.100 -0.059 0.000 0.951 116 R CB -0.114 30.141 30.300 -0.074 0.000 0.851 116 R HN 0.386 nan 8.270 nan 0.000 0.434 117 E N -0.517 119.598 120.200 -0.142 0.000 2.110 117 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 117 E C 1.904 178.290 176.600 -0.357 0.000 0.988 117 E CA 1.134 57.429 56.400 -0.176 0.000 0.804 117 E CB -0.096 29.562 29.700 -0.069 0.000 0.745 117 E HN 0.452 nan 8.360 nan 0.000 0.458 118 A N 0.506 122.899 122.820 -0.711 0.000 1.933 118 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 118 A C 1.850 179.287 177.584 -0.244 0.000 1.175 118 A CA 0.980 52.643 52.037 -0.623 0.000 0.628 118 A CB -0.612 17.995 19.000 -0.654 0.000 0.814 118 A HN 0.199 nan 8.150 nan 0.000 0.444 119 F N 1.196 121.028 119.950 -0.198 0.000 2.234 119 F HA -0.142 4.385 4.527 -0.001 0.000 0.299 119 F C 2.850 178.644 175.800 -0.009 0.000 1.087 119 F CA 1.578 59.521 58.000 -0.095 0.000 1.340 119 F CB -0.099 38.802 39.000 -0.165 0.000 1.031 119 F HN 0.359 nan 8.300 nan 0.000 0.500 120 S N -0.327 115.451 115.700 0.129 0.000 2.469 120 S HA -0.136 4.333 4.470 -0.001 0.000 0.238 120 S C 1.771 176.418 174.600 0.078 0.000 0.998 120 S CA 0.968 59.224 58.200 0.093 0.000 0.957 120 S CB -0.738 62.490 63.200 0.046 0.000 0.764 120 S HN 0.452 nan 8.310 nan 0.000 0.514 121 L N -0.601 120.660 121.223 0.062 0.000 2.477 121 L HA 0.387 4.726 4.340 -0.001 0.000 0.220 121 L C 0.849 177.752 176.870 0.055 0.000 1.106 121 L CA -0.206 54.661 54.840 0.046 0.000 0.851 121 L CB -0.286 41.795 42.059 0.038 0.000 0.994 121 L HN 0.302 nan 8.230 nan 0.000 0.462 122 F N 1.975 121.889 119.950 -0.060 0.000 2.538 122 F HA 0.054 4.580 4.527 -0.001 0.000 0.371 122 F C 0.460 176.258 175.800 -0.004 0.000 1.087 122 F CA -0.356 57.607 58.000 -0.062 0.000 1.250 122 F CB 0.323 39.256 39.000 -0.111 0.000 1.110 122 F HN -0.129 nan 8.300 nan 0.000 0.570 123 D N 6.134 126.051 120.400 -0.806 0.000 2.460 123 D HA 0.071 4.710 4.640 -0.001 0.000 0.232 123 D C 0.606 176.385 176.300 -0.869 0.000 1.079 123 D CA -0.202 53.451 54.000 -0.579 0.000 0.864 123 D CB 0.826 41.424 40.800 -0.337 0.000 1.048 123 D HN 0.775 nan 8.370 nan 0.000 0.523 124 E N 2.079 121.971 120.200 -0.513 0.000 2.515 124 E HA -0.147 4.202 4.350 -0.001 0.000 0.201 124 E C 0.667 177.191 176.600 -0.126 0.000 1.071 124 E CA 0.526 56.795 56.400 -0.218 0.000 0.880 124 E CB 0.421 30.202 29.700 0.135 0.000 0.828 124 E HN 0.124 nan 8.360 nan 0.000 0.540 125 K N 0.983 121.287 120.400 -0.160 0.000 2.108 125 K HA 0.184 4.503 4.320 -0.001 0.000 0.204 125 K C 1.955 178.494 176.600 -0.103 0.000 1.036 125 K CA 0.577 56.810 56.287 -0.091 0.000 0.965 125 K CB 0.006 32.464 32.500 -0.071 0.000 0.804 125 K HN 0.073 nan 8.250 nan 0.000 0.454 126 I N 1.027 121.508 120.570 -0.148 0.000 2.315 126 I HA -0.181 3.989 4.170 -0.001 0.000 0.248 126 I C 0.165 176.210 176.117 -0.121 0.000 1.117 126 I CA 0.781 62.009 61.300 -0.119 0.000 1.404 126 I CB -0.196 37.731 38.000 -0.122 0.000 1.071 126 I HN 0.179 nan 8.210 nan 0.000 0.419 127 K N 0.648 120.909 120.400 -0.232 0.000 3.192 127 K HA -0.139 4.181 4.320 -0.001 0.000 0.278 127 K C 0.468 177.066 176.600 -0.003 0.000 1.164 127 K CA 0.244 56.454 56.287 -0.129 0.000 0.816 127 K CB -2.177 30.338 32.500 0.025 0.000 1.256 127 K HN 0.565 nan 8.250 nan 0.000 0.497 128 G N 0.464 109.225 108.800 -0.065 0.000 2.537 128 G HA2 0.413 4.372 3.960 -0.001 0.000 0.273 128 G HA3 0.413 4.372 3.960 -0.001 0.000 0.273 128 G C 0.001 174.970 174.900 0.115 0.000 1.189 128 G CA -0.484 44.633 45.100 0.029 0.000 0.881 128 G HN 0.113 nan 8.290 nan 0.000 0.535 129 S N -1.542 114.225 115.700 0.111 0.000 2.593 129 S HA 0.372 4.842 4.470 -0.001 0.000 0.269 129 S C -0.078 174.561 174.600 0.065 0.000 1.334 129 S CA -0.348 57.910 58.200 0.097 0.000 1.015 129 S CB 1.562 64.773 63.200 0.018 0.000 0.912 129 S HN 0.429 nan 8.310 nan 0.000 0.541 130 V N 2.728 122.651 119.914 0.015 0.000 2.443 130 V HA 0.426 4.545 4.120 -0.001 0.000 0.293 130 V C -0.698 175.319 176.094 -0.128 0.000 1.021 130 V CA -0.537 61.742 62.300 -0.035 0.000 0.848 130 V CB 1.514 33.307 31.823 -0.050 0.000 0.998 130 V HN 0.665 nan 8.190 nan 0.000 0.424 131 V N 3.914 123.748 119.914 -0.134 0.000 2.540 131 V HA 0.507 4.626 4.120 -0.001 0.000 0.302 131 V C 0.302 176.286 176.094 -0.183 0.000 1.035 131 V CA -0.664 61.479 62.300 -0.262 0.000 0.873 131 V CB 2.442 34.103 31.823 -0.270 0.000 0.992 131 V HN 0.950 nan 8.190 nan 0.000 0.428 132 S N 3.478 119.033 115.700 -0.242 0.000 2.548 132 S HA 0.826 5.296 4.470 -0.001 0.000 0.277 132 S C -0.090 174.399 174.600 -0.185 0.000 1.315 132 S CA 0.047 58.171 58.200 -0.127 0.000 1.050 132 S CB 1.457 64.616 63.200 -0.069 0.000 0.918 132 S HN 1.475 nan 8.310 nan 0.000 0.497 133 A N 1.171 123.873 122.820 -0.196 0.000 2.569 133 A HA 0.847 5.167 4.320 -0.001 0.000 0.290 133 A C -0.307 177.170 177.584 -0.179 0.000 1.136 133 A CA -0.554 51.398 52.037 -0.142 0.000 0.710 133 A CB 0.915 19.866 19.000 -0.081 0.000 1.303 133 A HN 1.905 nan 8.150 nan 0.000 0.413 134 C N -1.132 118.125 119.300 -0.072 0.000 3.080 134 C HA 0.949 5.408 4.460 -0.001 0.000 0.307 134 C C -2.765 172.277 174.990 0.087 0.000 1.311 134 C CA -1.878 57.076 59.018 -0.108 0.000 1.533 134 C CB 1.541 29.081 27.740 -0.333 0.000 1.970 134 C HN 0.763 nan 8.230 nan 0.000 0.467 138 H N 1.104 120.164 119.070 -0.017 0.000 2.476 138 H HA 0.233 4.789 4.556 -0.001 0.000 0.328 138 H C -0.543 174.782 175.328 -0.004 0.000 1.073 138 H CA -0.354 55.693 56.048 -0.002 0.000 1.229 138 H CB 0.745 30.504 29.762 -0.005 0.000 1.432 138 H HN 0.188 nan 8.280 nan 0.000 0.477 139 H N 6.071 125.173 119.070 0.053 0.000 3.004 139 H HA -0.012 4.544 4.556 -0.001 0.000 0.316 139 H C -1.432 173.900 175.328 0.007 0.000 1.014 139 H CA -1.300 54.746 56.048 -0.004 0.000 1.454 139 H CB 1.218 30.966 29.762 -0.024 0.000 1.472 139 H HN 0.440 nan 8.280 nan 0.000 0.571 140 P HA -0.117 nan 4.420 nan 0.000 0.222 140 P C 1.580 178.954 177.300 0.122 0.000 1.147 140 P CA 0.695 63.806 63.100 0.018 0.000 0.790 140 P CB 0.421 32.073 31.700 -0.080 0.000 0.780 141 L N -0.656 120.773 121.223 0.344 0.000 2.313 141 L HA 0.016 4.356 4.340 -0.001 0.000 0.214 141 L C 1.536 178.457 176.870 0.085 0.000 1.119 141 L CA 0.861 55.808 54.840 0.178 0.000 0.809 141 L CB -0.411 41.726 42.059 0.130 0.000 0.933 141 L HN -0.103 nan 8.230 nan 0.000 0.449 142 K N 1.244 121.712 120.400 0.114 0.000 3.006 142 K HA 0.110 4.430 4.320 -0.001 0.000 0.262 142 K C -0.065 176.551 176.600 0.026 0.000 1.289 142 K CA -0.051 56.261 56.287 0.041 0.000 1.245 142 K CB -0.151 32.373 32.500 0.040 0.000 1.614 142 K HN 0.254 nan 8.250 nan 0.000 0.322 143 T N -2.604 111.962 114.554 0.021 0.000 2.787 143 T HA 0.660 5.010 4.350 -0.001 0.000 0.297 143 T C -0.965 173.739 174.700 0.007 0.000 1.221 143 T CA -1.012 61.089 62.100 0.001 0.000 1.006 143 T CB 1.269 70.141 68.868 0.007 0.000 1.328 143 T HN -0.010 nan 8.240 nan 0.000 0.509 144 L N 0.093 121.318 121.223 0.004 0.000 2.393 144 L HA 0.686 5.025 4.340 -0.001 0.000 0.260 144 L C -0.966 175.954 176.870 0.084 0.000 1.002 144 L CA -0.825 54.040 54.840 0.042 0.000 0.818 144 L CB 2.075 44.156 42.059 0.036 0.000 1.369 144 L HN 0.649 nan 8.230 nan 0.000 0.412 145 L N 1.336 122.629 121.223 0.117 0.000 2.317 145 L HA 0.530 4.869 4.340 -0.001 0.000 0.281 145 L C -0.033 176.944 176.870 0.179 0.000 1.024 145 L CA -0.593 54.321 54.840 0.123 0.000 0.810 145 L CB 1.668 43.764 42.059 0.063 0.000 1.240 145 L HN 0.647 nan 8.230 nan 0.000 0.427 146 Q N 1.912 121.822 119.800 0.185 0.000 2.313 146 Q HA 0.201 4.540 4.340 -0.001 0.000 0.266 146 Q C 0.118 176.070 176.000 -0.081 0.000 0.989 146 Q CA 0.186 55.995 55.803 0.009 0.000 0.890 146 Q CB 1.107 29.862 28.738 0.028 0.000 1.200 146 Q HN 0.659 nan 8.270 nan 0.000 0.396 147 I N 2.571 123.035 120.570 -0.177 0.000 3.136 147 I HA 0.121 4.290 4.170 -0.001 0.000 0.262 147 I C 0.372 176.415 176.117 -0.124 0.000 1.132 147 I CA 0.039 61.272 61.300 -0.112 0.000 1.450 147 I CB 0.358 38.305 38.000 -0.089 0.000 1.315 147 I HN 0.566 nan 8.210 nan 0.000 0.460 148 N N 1.162 119.753 118.700 -0.181 0.000 2.653 148 N HA 0.177 4.917 4.740 -0.001 0.000 0.261 148 N C 0.130 175.539 175.510 -0.169 0.000 1.216 148 N CA -0.103 52.863 53.050 -0.139 0.000 0.784 148 N CB 0.457 38.886 38.487 -0.097 0.000 1.327 148 N HN 0.194 nan 8.380 nan 0.000 0.539 149 N N 2.234 120.843 118.700 -0.152 0.000 3.826 149 N HA -0.242 4.497 4.740 -0.001 0.000 0.217 149 N C 0.424 175.821 175.510 -0.188 0.000 0.197 149 N CA 2.402 55.378 53.050 -0.123 0.000 2.951 149 N CB -1.390 37.053 38.487 -0.073 0.000 1.282 149 N HN 0.581 nan 8.380 nan 0.000 0.338 150 G N 1.354 110.041 108.800 -0.189 0.000 4.044 150 G HA2 0.398 4.357 3.960 -0.001 0.000 0.297 150 G HA3 0.398 4.357 3.960 -0.001 0.000 0.297 150 G C -0.319 174.409 174.900 -0.287 0.000 1.101 150 G CA 0.138 45.134 45.100 -0.174 0.000 0.884 150 G HN 0.543 nan 8.290 nan 0.000 0.538 151 E N 0.256 120.131 120.200 -0.542 0.000 2.234 151 E HA 0.617 4.966 4.350 -0.001 0.000 0.266 151 E C -1.334 174.880 176.600 -0.642 0.000 0.877 151 E CA -0.752 55.412 56.400 -0.395 0.000 0.758 151 E CB 1.690 31.276 29.700 -0.190 0.000 1.170 151 E HN 0.194 nan 8.360 nan 0.000 0.415 152 Y N 0.858 121.157 120.300 -0.002 0.000 2.605 152 Y HA 0.800 5.349 4.550 -0.002 0.000 0.343 152 Y C -0.222 175.679 175.900 0.001 0.000 1.036 152 Y CA -1.033 57.066 58.100 -0.001 0.000 1.065 152 Y CB 2.228 40.686 38.460 -0.003 0.000 1.288 152 Y HN 0.528 nan 8.280 nan 0.000 0.481 153 A N 1.916 124.836 122.820 0.167 0.000 2.486 153 A HA 0.759 5.078 4.320 -0.001 0.000 0.300 153 A C -2.947 174.688 177.584 0.084 0.000 1.048 153 A CA -1.912 50.183 52.037 0.097 0.000 0.696 153 A CB 1.491 20.525 19.000 0.057 0.000 1.278 153 A HN 0.394 nan 8.150 nan 0.000 0.405 157 H N 1.324 120.398 119.070 0.006 0.000 2.463 157 H HA 0.222 4.778 4.556 -0.001 0.000 0.332 157 H C 0.493 175.820 175.328 -0.002 0.000 1.127 157 H CA -0.578 55.470 56.048 0.001 0.000 1.238 157 H CB 2.315 32.074 29.762 -0.005 0.000 1.478 157 H HN 0.146 nan 8.280 nan 0.000 0.499 158 L N 2.321 123.619 121.223 0.125 0.000 2.131 158 L HA -0.179 4.161 4.340 -0.001 0.000 0.210 158 L C 2.190 179.089 176.870 0.048 0.000 1.092 158 L CA 1.756 56.634 54.840 0.062 0.000 0.759 158 L CB -0.570 41.511 42.059 0.038 0.000 0.903 158 L HN 0.723 nan 8.230 nan 0.000 0.435 159 S N -2.093 113.641 115.700 0.057 0.000 2.447 159 S HA -0.154 4.315 4.470 -0.001 0.000 0.233 159 S C 1.663 176.283 174.600 0.034 0.000 1.006 159 S CA 0.918 59.138 58.200 0.033 0.000 0.957 159 S CB -0.654 62.556 63.200 0.017 0.000 0.773 159 S HN 0.477 nan 8.310 nan 0.000 0.507 160 D N 2.053 122.489 120.400 0.059 0.000 2.178 160 D HA -0.015 4.624 4.640 -0.001 0.000 0.201 160 D C 1.851 178.135 176.300 -0.027 0.000 0.980 160 D CA 0.841 54.843 54.000 0.004 0.000 0.842 160 D CB -0.351 40.441 40.800 -0.013 0.000 0.948 160 D HN 0.407 nan 8.370 nan 0.000 0.472 161 L N 0.564 121.783 121.223 -0.007 0.000 2.127 161 L HA -0.167 4.172 4.340 -0.001 0.000 0.211 161 L C 2.011 178.869 176.870 -0.021 0.000 1.089 161 L CA 1.246 56.077 54.840 -0.015 0.000 0.757 161 L CB -0.198 41.857 42.059 -0.007 0.000 0.899 161 L HN -0.020 nan 8.230 nan 0.000 0.434 162 E N -1.453 118.736 120.200 -0.018 0.000 2.472 162 E HA 0.019 4.368 4.350 -0.001 0.000 0.196 162 E C 0.339 176.923 176.600 -0.027 0.000 1.033 162 E CA -0.285 56.104 56.400 -0.019 0.000 0.886 162 E CB 0.429 30.121 29.700 -0.013 0.000 0.944 162 E HN 0.324 nan 8.360 nan 0.000 0.492 163 Q N 2.072 121.850 119.800 -0.036 0.000 2.330 163 Q HA 0.074 4.413 4.340 -0.001 0.000 0.279 163 Q C -2.149 173.814 176.000 -0.062 0.000 1.024 163 Q CA -1.235 54.540 55.803 -0.048 0.000 0.900 163 Q CB 0.288 28.990 28.738 -0.061 0.000 1.221 163 Q HN 0.125 nan 8.270 nan 0.000 0.396 164 P HA 0.057 nan 4.420 nan 0.000 0.276 164 P C 0.400 177.662 177.300 -0.065 0.000 1.235 164 P CA -0.077 62.997 63.100 -0.044 0.000 0.772 164 P CB 0.796 32.479 31.700 -0.028 0.000 0.871 165 R N 3.033 123.498 120.500 -0.059 0.000 2.159 165 R HA -0.253 4.086 4.340 -0.001 0.000 0.252 165 R C 1.786 178.059 176.300 -0.045 0.000 1.144 165 R CA 1.971 58.034 56.100 -0.062 0.000 0.961 165 R CB -0.378 29.917 30.300 -0.008 0.000 0.877 165 R HN 0.422 nan 8.270 nan 0.000 0.444 166 Q N -0.093 119.692 119.800 -0.026 0.000 2.297 166 Q HA -0.160 4.180 4.340 -0.001 0.000 0.208 166 Q C 1.430 177.420 176.000 -0.018 0.000 0.981 166 Q CA 1.215 57.009 55.803 -0.014 0.000 0.876 166 Q CB -0.022 28.710 28.738 -0.009 0.000 0.921 166 Q HN 0.489 nan 8.270 nan 0.000 0.446 167 Q N -0.383 119.397 119.800 -0.033 0.000 2.246 167 Q HA 0.282 4.621 4.340 -0.001 0.000 0.202 167 Q C 0.228 176.201 176.000 -0.045 0.000 0.883 167 Q CA 0.047 55.833 55.803 -0.030 0.000 0.952 167 Q CB 0.517 29.239 28.738 -0.026 0.000 1.078 167 Q HN 0.304 nan 8.270 nan 0.000 0.493 168 L N 1.144 122.322 121.223 -0.075 0.000 2.330 168 L HA 0.471 4.810 4.340 -0.001 0.000 0.271 168 L C -2.177 174.697 176.870 0.007 0.000 1.013 168 L CA -2.209 52.566 54.840 -0.108 0.000 0.816 168 L CB 1.465 43.293 42.059 -0.385 0.000 1.287 168 L HN -0.152 nan 8.230 nan 0.000 0.435 169 P HA 0.022 nan 4.420 nan 0.000 0.266 169 P C -0.973 176.413 177.300 0.143 0.000 1.195 169 P CA -0.177 62.979 63.100 0.093 0.000 0.768 169 P CB 0.360 32.109 31.700 0.082 0.000 0.838 170 Q N 1.078 120.908 119.800 0.051 0.000 2.300 170 Q HA 0.357 4.696 4.340 -0.001 0.000 0.280 170 Q C -0.147 175.703 176.000 -0.250 0.000 1.033 170 Q CA 0.110 55.853 55.803 -0.100 0.000 0.903 170 Q CB 0.556 29.256 28.738 -0.065 0.000 1.195 170 Q HN 0.499 nan 8.270 nan 0.000 0.386 171 A N 3.202 125.692 122.820 -0.551 0.000 2.325 171 A HA 0.804 5.123 4.320 -0.001 0.000 0.333 171 A C -1.183 175.922 177.584 -0.798 0.000 1.155 171 A CA -0.409 51.297 52.037 -0.552 0.000 0.814 171 A CB 0.726 19.310 19.000 -0.694 0.000 1.206 171 A HN 0.605 nan 8.150 nan 0.000 0.482 172 F N -0.169 119.714 119.950 -0.113 0.000 2.613 172 F HA 0.678 5.205 4.527 -0.001 0.000 0.310 172 F C 0.297 176.054 175.800 -0.072 0.000 1.085 172 F CA -0.469 57.473 58.000 -0.096 0.000 0.945 172 F CB 2.323 41.272 39.000 -0.085 0.000 1.298 172 F HN 0.758 nan 8.300 nan 0.000 0.455 173 R N 0.841 121.427 120.500 0.144 0.000 2.628 173 R HA 0.729 5.068 4.340 -0.001 0.000 0.288 173 R C -3.351 172.994 176.300 0.075 0.000 0.980 173 R CA -2.128 54.021 56.100 0.081 0.000 0.891 173 R CB 1.811 32.134 30.300 0.040 0.000 1.188 173 R HN 0.177 nan 8.270 nan 0.000 0.450 174 P HA -0.004 nan 4.420 nan 0.000 0.266 174 P C -0.470 176.851 177.300 0.035 0.000 1.195 174 P CA -0.105 63.051 63.100 0.093 0.000 0.768 174 P CB 0.501 32.384 31.700 0.306 0.000 0.838 175 N N 2.273 120.940 118.700 -0.054 0.000 2.280 175 N HA 0.074 4.813 4.740 -0.001 0.000 0.192 175 N C 1.085 176.578 175.510 -0.027 0.000 1.109 175 N CA 0.155 53.178 53.050 -0.045 0.000 0.855 175 N CB -0.010 38.423 38.487 -0.090 0.000 0.974 175 N HN 0.546 nan 8.380 nan 0.000 0.482 176 G N 0.214 108.992 108.800 -0.037 0.000 2.179 176 G HA2 -0.389 3.571 3.960 -0.001 0.000 0.260 176 G HA3 -0.389 3.571 3.960 -0.001 0.000 0.260 176 G C 0.937 175.829 174.900 -0.013 0.000 0.977 176 G CA 0.385 45.536 45.100 0.084 0.000 0.641 176 G HN 0.620 nan 8.290 nan 0.000 0.533 177 A N -0.767 121.966 122.820 -0.146 0.000 1.898 177 A HA 0.651 4.970 4.320 -0.001 0.000 0.214 177 A C 1.020 178.522 177.584 -0.136 0.000 1.183 177 A CA 1.510 53.486 52.037 -0.102 0.000 0.622 177 A CB 0.171 19.121 19.000 -0.084 0.000 0.824 177 A HN 0.903 nan 8.150 nan 0.000 0.444 178 I N -1.522 118.850 120.570 -0.329 0.000 2.607 178 I HA 0.414 4.584 4.170 -0.001 0.000 0.290 178 I C -1.899 173.860 176.117 -0.596 0.000 1.129 178 I CA -0.566 60.559 61.300 -0.293 0.000 1.042 178 I CB 2.289 40.186 38.000 -0.172 0.000 1.242 178 I HN 0.171 nan 8.210 nan 0.000 0.421 179 Y N 6.227 126.409 120.300 -0.197 0.000 2.322 179 Y HA 0.563 5.112 4.550 -0.001 0.000 0.324 179 Y C -0.479 175.312 175.900 -0.181 0.000 1.027 179 Y CA -0.559 57.393 58.100 -0.247 0.000 1.179 179 Y CB 1.539 39.770 38.460 -0.382 0.000 1.136 179 Y HN 0.286 nan 8.280 nan 0.000 0.449 180 I N 4.441 124.947 120.570 -0.106 0.000 2.378 180 I HA 0.408 4.577 4.170 -0.001 0.000 0.291 180 I C -0.611 175.420 176.117 -0.144 0.000 0.992 180 I CA -0.483 60.677 61.300 -0.234 0.000 1.154 180 I CB 1.199 38.864 38.000 -0.558 0.000 1.315 180 I HN 0.634 nan 8.210 nan 0.000 0.448 181 N N 3.711 122.337 118.700 -0.124 0.000 2.284 181 N HA 0.193 4.932 4.740 -0.001 0.000 0.289 181 N C -1.445 174.037 175.510 -0.046 0.000 1.179 181 N CA -0.704 52.343 53.050 -0.006 0.000 0.774 181 N CB 2.558 41.084 38.487 0.065 0.000 1.548 181 N HN 0.580 nan 8.380 nan 0.000 0.473 182 D N -0.298 120.190 120.400 0.147 0.000 2.425 182 D HA 0.100 4.739 4.640 -0.001 0.000 0.247 182 D C 0.894 177.240 176.300 0.077 0.000 1.147 182 D CA 0.378 54.483 54.000 0.174 0.000 0.879 182 D CB 0.906 41.871 40.800 0.274 0.000 1.179 182 D HN 0.317 nan 8.370 nan 0.000 0.456 183 T N 3.062 117.646 114.554 0.051 0.000 2.708 183 T HA -0.152 4.197 4.350 -0.001 0.000 0.266 183 T C 1.873 176.589 174.700 0.025 0.000 1.037 183 T CA 1.432 63.550 62.100 0.030 0.000 1.146 183 T CB -0.390 68.495 68.868 0.027 0.000 0.865 183 T HN 0.592 nan 8.240 nan 0.000 0.435 184 A N 1.589 124.431 122.820 0.038 0.000 1.908 184 A HA -0.128 4.192 4.320 -0.001 0.000 0.218 184 A C 2.616 180.214 177.584 0.023 0.000 1.181 184 A CA 2.096 54.150 52.037 0.028 0.000 0.627 184 A CB -0.937 18.084 19.000 0.036 0.000 0.818 184 A HN 0.464 nan 8.150 nan 0.000 0.445 185 S N -0.112 115.611 115.700 0.039 0.000 2.356 185 S HA -0.137 4.332 4.470 -0.001 0.000 0.223 185 S C 1.899 176.505 174.600 0.009 0.000 1.032 185 S CA 1.264 59.485 58.200 0.035 0.000 1.005 185 S CB -0.487 62.751 63.200 0.063 0.000 0.867 185 S HN 0.498 nan 8.310 nan 0.000 0.449 186 L N 2.205 123.427 121.223 -0.000 0.000 2.012 186 L HA -0.070 4.269 4.340 -0.001 0.000 0.210 186 L C 1.968 178.793 176.870 -0.075 0.000 1.073 186 L CA 1.823 56.630 54.840 -0.054 0.000 0.748 186 L CB -1.269 40.758 42.059 -0.054 0.000 0.891 186 L HN 0.322 nan 8.230 nan 0.000 0.431 187 I N 0.127 120.669 120.570 -0.046 0.000 2.226 187 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 187 I C 2.702 178.796 176.117 -0.038 0.000 1.100 187 I CA 1.236 62.508 61.300 -0.046 0.000 1.374 187 I CB -0.510 37.474 38.000 -0.026 0.000 1.057 187 I HN 0.309 nan 8.210 nan 0.000 0.413 188 A N 0.523 123.330 122.820 -0.022 0.000 1.929 188 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 188 A C 2.062 179.635 177.584 -0.019 0.000 1.176 188 A CA 1.481 53.509 52.037 -0.015 0.000 0.628 188 A CB -0.525 18.474 19.000 -0.002 0.000 0.816 188 A HN 0.420 nan 8.150 nan 0.000 0.444 189 N N -0.609 118.077 118.700 -0.023 0.000 2.416 189 N HA -0.106 4.633 4.740 -0.001 0.000 0.177 189 N C 0.058 175.540 175.510 -0.047 0.000 1.036 189 N CA 0.807 53.844 53.050 -0.021 0.000 0.901 189 N CB -0.197 38.288 38.487 -0.004 0.000 0.976 189 N HN 0.502 nan 8.380 nan 0.000 0.444 190 N N 0.286 118.936 118.700 -0.084 0.000 2.714 190 N HA -0.186 4.553 4.740 -0.001 0.000 0.253 190 N C -1.215 174.196 175.510 -0.165 0.000 1.024 190 N CA 0.725 53.699 53.050 -0.127 0.000 0.726 190 N CB -1.405 37.032 38.487 -0.082 0.000 0.908 190 N HN 0.474 nan 8.380 nan 0.000 0.542 191 C N -3.576 115.592 119.300 -0.222 0.000 3.292 191 C HA 0.586 5.045 4.460 -0.001 0.000 0.338 191 C C 0.961 175.804 174.990 -0.246 0.000 1.323 191 C CA -1.187 57.707 59.018 -0.208 0.000 1.232 191 C CB 0.185 27.924 27.740 -0.000 0.000 1.517 191 C HN 0.024 nan 8.230 nan 0.000 0.470 192 F N -0.090 119.882 119.950 0.037 0.000 2.664 192 F HA 0.403 4.929 4.527 -0.001 0.000 0.296 192 F C 0.668 176.373 175.800 -0.160 0.000 1.125 192 F CA 0.078 58.017 58.000 -0.103 0.000 1.444 192 F CB -0.017 38.793 39.000 -0.317 0.000 1.114 192 F HN 0.410 nan 8.300 nan 0.000 0.576 193 F N 1.337 121.402 119.950 0.193 0.000 2.332 193 F HA 0.468 4.994 4.527 -0.001 0.000 0.368 193 F C -0.144 175.712 175.800 0.094 0.000 1.110 193 F CA -0.966 57.125 58.000 0.152 0.000 1.087 193 F CB 0.565 39.647 39.000 0.136 0.000 1.235 193 F HN -0.325 nan 8.300 nan 0.000 0.470 194 I N 2.944 123.637 120.570 0.206 0.000 2.498 194 I HA 0.545 4.714 4.170 -0.001 0.000 0.290 194 I C -0.077 176.112 176.117 0.120 0.000 1.032 194 I CA -1.069 60.313 61.300 0.137 0.000 1.073 194 I CB 1.834 39.892 38.000 0.098 0.000 1.251 194 I HN 0.607 nan 8.210 nan 0.000 0.426 195 A N 8.001 130.880 122.820 0.098 0.000 2.425 195 A HA 0.553 4.872 4.320 -0.001 0.000 0.249 195 A C -2.291 175.322 177.584 0.047 0.000 1.084 195 A CA -0.923 51.158 52.037 0.075 0.000 0.781 195 A CB -0.334 18.702 19.000 0.061 0.000 1.019 195 A HN 0.474 nan 8.150 nan 0.000 0.490 196 P HA 0.250 nan 4.420 nan 0.000 0.292 196 P C -0.602 176.728 177.300 0.051 0.000 1.326 196 P CA -0.103 63.021 63.100 0.039 0.000 0.787 196 P CB 0.884 32.594 31.700 0.017 0.000 0.903 197 T N 4.342 118.949 114.554 0.087 0.000 2.779 197 T HA 0.162 4.511 4.350 -0.001 0.000 0.296 197 T C 0.418 175.160 174.700 0.070 0.000 0.938 197 T CA -0.081 62.081 62.100 0.103 0.000 1.119 197 T CB 0.402 69.392 68.868 0.203 0.000 0.891 197 T HN 0.236 nan 8.240 nan 0.000 0.526 198 K N 3.034 123.459 120.400 0.041 0.000 2.110 198 K HA 0.547 4.867 4.320 -0.001 0.000 0.263 198 K C -0.469 176.134 176.600 0.006 0.000 0.975 198 K CA -0.721 55.577 56.287 0.018 0.000 0.895 198 K CB 1.450 33.955 32.500 0.008 0.000 1.060 198 K HN 0.424 nan 8.250 nan 0.000 0.448 199 L N 2.570 123.776 121.223 -0.028 0.000 2.317 199 L HA 0.356 4.695 4.340 -0.001 0.000 0.281 199 L C -0.861 175.962 176.870 -0.078 0.000 1.024 199 L CA -1.105 53.690 54.840 -0.076 0.000 0.810 199 L CB 0.831 42.793 42.059 -0.161 0.000 1.240 199 L HN 0.572 nan 8.230 nan 0.000 0.427 200 Y N 4.530 124.715 120.300 -0.192 0.000 2.417 200 Y HA 0.413 4.962 4.550 -0.001 0.000 0.336 200 Y C -0.028 175.729 175.900 -0.237 0.000 0.961 200 Y CA -0.900 57.090 58.100 -0.183 0.000 1.215 200 Y CB 0.362 38.731 38.460 -0.150 0.000 1.120 200 Y HN 0.284 nan 8.280 nan 0.000 0.499 204 H N 0.675 119.714 119.070 -0.052 0.000 2.353 204 H HA -0.082 4.474 4.556 -0.001 0.000 0.300 204 H C 2.106 177.403 175.328 -0.051 0.000 1.090 204 H CA 2.426 58.445 56.048 -0.048 0.000 1.327 204 H CB -0.121 29.615 29.762 -0.045 0.000 1.383 204 H HN 0.777 nan 8.280 nan 0.000 0.508 205 Q N 0.556 120.401 119.800 0.075 0.000 2.030 205 Q HA -0.146 4.193 4.340 -0.001 0.000 0.204 205 Q C 1.250 177.248 176.000 -0.005 0.000 0.986 205 Q CA 1.786 57.598 55.803 0.016 0.000 0.843 205 Q CB 0.165 28.894 28.738 -0.015 0.000 0.904 205 Q HN 0.365 nan 8.270 nan 0.000 0.420 206 D N -0.412 119.977 120.400 -0.019 0.000 2.347 206 D HA -0.019 4.620 4.640 -0.001 0.000 0.215 206 D C 1.000 177.264 176.300 -0.058 0.000 0.976 206 D CA 0.522 54.511 54.000 -0.019 0.000 0.884 206 D CB 0.198 40.978 40.800 -0.034 0.000 0.915 206 D HN 0.097 nan 8.370 nan 0.000 0.526 207 S N 0.290 115.949 115.700 -0.067 0.000 2.577 207 S HA 0.137 4.606 4.470 -0.001 0.000 0.219 207 S C 1.002 175.587 174.600 -0.025 0.000 0.962 207 S CA -0.466 57.692 58.200 -0.070 0.000 0.921 207 S CB 0.405 63.542 63.200 -0.105 0.000 0.789 207 S HN 0.295 nan 8.310 nan 0.000 0.497 208 I N 2.774 123.338 120.570 -0.010 0.000 2.826 208 I HA -0.068 4.101 4.170 -0.001 0.000 0.295 208 I C -0.171 175.944 176.117 -0.004 0.000 1.213 208 I CA 0.607 61.907 61.300 -0.000 0.000 1.436 208 I CB 0.392 38.388 38.000 -0.006 0.000 1.348 208 I HN 0.040 nan 8.210 nan 0.000 0.570 209 D N 7.985 128.387 120.400 0.004 0.000 2.192 209 D HA 0.286 4.925 4.640 -0.001 0.000 0.246 209 D C -0.620 175.682 176.300 0.004 0.000 1.042 209 D CA -0.488 53.515 54.000 0.005 0.000 0.847 209 D CB 1.526 42.334 40.800 0.014 0.000 1.186 209 D HN 0.261 nan 8.370 nan 0.000 0.461 210 I N 3.634 124.206 120.570 0.002 0.000 2.297 210 I HA 0.132 4.301 4.170 -0.001 0.000 0.291 210 I C 0.730 176.851 176.117 0.007 0.000 1.033 210 I CA -0.009 61.293 61.300 0.002 0.000 1.253 210 I CB 1.033 39.032 38.000 -0.001 0.000 1.396 210 I HN 0.474 nan 8.210 nan 0.000 0.476 211 D N 3.156 123.561 120.400 0.008 0.000 2.403 211 D HA 0.028 4.667 4.640 -0.001 0.000 0.280 211 D C 0.505 176.811 176.300 0.009 0.000 1.091 211 D CA 0.564 54.569 54.000 0.009 0.000 0.884 211 D CB 0.951 41.758 40.800 0.011 0.000 1.427 211 D HN 0.582 nan 8.370 nan 0.000 0.504 212 T N -2.472 112.086 114.554 0.008 0.000 2.887 212 T HA 0.387 4.736 4.350 -0.001 0.000 0.292 212 T C 0.838 175.543 174.700 0.007 0.000 1.087 212 T CA -0.594 61.510 62.100 0.008 0.000 1.009 212 T CB 1.853 70.725 68.868 0.007 0.000 1.203 212 T HN -0.229 nan 8.240 nan 0.000 0.518 213 E N 0.201 120.405 120.200 0.008 0.000 2.130 213 E HA -0.088 4.262 4.350 -0.001 0.000 0.196 213 E C 1.768 178.372 176.600 0.008 0.000 0.998 213 E CA 1.433 57.838 56.400 0.009 0.000 0.806 213 E CB -0.609 29.096 29.700 0.009 0.000 0.738 213 E HN 0.663 nan 8.360 nan 0.000 0.459 214 L N 0.431 121.658 121.223 0.006 0.000 2.083 214 L HA -0.192 4.148 4.340 -0.001 0.000 0.209 214 L C 1.900 178.772 176.870 0.003 0.000 1.083 214 L CA 1.291 56.134 54.840 0.005 0.000 0.752 214 L CB -0.346 41.715 42.059 0.004 0.000 0.899 214 L HN 0.183 nan 8.230 nan 0.000 0.433 215 D N -0.138 120.264 120.400 0.003 0.000 2.117 215 D HA -0.198 4.442 4.640 -0.001 0.000 0.197 215 D C 2.123 178.421 176.300 -0.003 0.000 0.987 215 D CA 1.103 55.103 54.000 0.000 0.000 0.829 215 D CB -0.047 40.754 40.800 0.002 0.000 0.961 215 D HN 0.159 nan 8.370 nan 0.000 0.460 216 L N 1.135 122.359 121.223 0.001 0.000 2.046 216 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 216 L C 2.345 179.217 176.870 0.002 0.000 1.077 216 L CA 1.594 56.434 54.840 0.001 0.000 0.747 216 L CB -0.360 41.704 42.059 0.009 0.000 0.896 216 L HN -0.019 nan 8.230 nan 0.000 0.432 217 Q N -1.210 118.593 119.800 0.005 0.000 2.046 217 Q HA -0.276 4.063 4.340 -0.001 0.000 0.200 217 Q C 2.216 178.219 176.000 0.004 0.000 0.975 217 Q CA 1.851 57.658 55.803 0.008 0.000 0.836 217 Q CB -0.200 28.543 28.738 0.008 0.000 0.896 217 Q HN 0.625 nan 8.270 nan 0.000 0.428 218 Q N 0.098 119.898 119.800 -0.000 0.000 2.096 218 Q HA -0.188 4.151 4.340 -0.001 0.000 0.204 218 Q C 1.941 177.935 176.000 -0.009 0.000 0.982 218 Q CA 1.426 57.226 55.803 -0.004 0.000 0.850 218 Q CB -0.074 28.660 28.738 -0.006 0.000 0.901 218 Q HN 0.362 nan 8.270 nan 0.000 0.422 219 A N 0.741 123.552 122.820 -0.015 0.000 1.898 219 A HA -0.204 4.115 4.320 -0.001 0.000 0.216 219 A C 1.813 179.382 177.584 -0.026 0.000 1.181 219 A CA 1.540 53.559 52.037 -0.030 0.000 0.620 219 A CB -0.505 18.467 19.000 -0.047 0.000 0.819 219 A HN 0.476 nan 8.150 nan 0.000 0.442 220 E N -0.101 120.093 120.200 -0.010 0.000 2.110 220 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 220 E C 1.824 178.436 176.600 0.021 0.000 0.988 220 E CA 1.193 57.598 56.400 0.008 0.000 0.804 220 E CB -0.294 29.418 29.700 0.020 0.000 0.745 220 E HN 0.740 nan 8.360 nan 0.000 0.458 221 N N 0.603 119.314 118.700 0.018 0.000 2.120 221 N HA -0.124 4.615 4.740 -0.001 0.000 0.188 221 N C 2.020 177.555 175.510 0.041 0.000 1.024 221 N CA 0.751 53.819 53.050 0.030 0.000 0.852 221 N CB -0.074 38.425 38.487 0.021 0.000 1.003 221 N HN 0.093 nan 8.380 nan 0.000 0.424 222 I N 1.179 121.755 120.570 0.011 0.000 2.286 222 I HA -0.243 3.927 4.170 -0.001 0.000 0.248 222 I C 2.140 178.277 176.117 0.033 0.000 1.115 222 I CA 0.936 62.227 61.300 -0.015 0.000 1.392 222 I CB -0.155 37.818 38.000 -0.046 0.000 1.065 222 I HN 0.179 nan 8.210 nan 0.000 0.418 223 L N 0.276 121.522 121.223 0.038 0.000 2.044 223 L HA -0.163 4.176 4.340 -0.001 0.000 0.205 223 L C 1.414 178.344 176.870 0.100 0.000 1.075 223 L CA 1.472 56.350 54.840 0.063 0.000 0.747 223 L CB -0.549 41.531 42.059 0.035 0.000 0.903 223 L HN 0.294 nan 8.230 nan 0.000 0.435 224 N N -0.724 118.026 118.700 0.084 0.000 2.586 224 N HA -0.119 4.620 4.740 -0.001 0.000 0.206 224 N C 0.258 175.831 175.510 0.106 0.000 1.377 224 N CA -0.210 52.886 53.050 0.077 0.000 0.871 224 N CB -0.197 38.324 38.487 0.056 0.000 1.107 224 N HN 0.362 nan 8.380 nan 0.000 0.462 225 H N 0.000 119.079 119.070 0.015 0.000 2.539 225 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 225 H CA 0.000 56.056 56.048 0.014 0.000 1.023 225 H CB 0.000 29.770 29.762 0.013 0.000 1.292 225 H HN 0.000 nan 8.280 nan 0.000 0.496