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 2hq5_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLKDKILGVA KELFIKNGYN ATTTGEIVKL SESSKGNLYY HFKTKENLFL DATA SEQUENCE EILNIEESKW QEQWKKEQIK AKTNREKFYL YNELSLTTEY YYPLQNAIIE DATA SEQUENCE FYTEYYKTNS INEKMNKLEN KYIDAYHVIF KEGNLNGEWS INDVNAVSKI DATA SEQUENCE AANAVNGIVT FTHEQNINER IKLMNKFSQI FLNGLS 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.514 175.510 0.006 0.000 1.280 2 N CA 0.000 53.056 53.050 0.009 0.000 0.885 2 N CB 0.000 38.497 38.487 0.016 0.000 1.341 3 L N 3.308 124.537 121.223 0.011 0.000 2.156 3 L HA 0.142 4.481 4.340 -0.002 0.000 0.208 3 L C 2.329 179.190 176.870 -0.015 0.000 1.095 3 L CA 1.839 56.691 54.840 0.021 0.000 0.770 3 L CB -0.602 41.492 42.059 0.057 0.000 0.914 3 L HN 0.221 nan 8.230 nan 0.000 0.439 4 K N -0.827 119.501 120.400 -0.121 0.000 2.057 4 K HA -0.167 4.152 4.320 -0.002 0.000 0.206 4 K C 1.600 178.203 176.600 0.004 0.000 1.050 4 K CA 1.652 57.803 56.287 -0.227 0.000 0.935 4 K CB -0.117 32.090 32.500 -0.489 0.000 0.715 4 K HN 0.321 nan 8.250 nan 0.000 0.439 5 D N 0.774 121.171 120.400 -0.005 0.000 2.144 5 D HA -0.151 4.487 4.640 -0.002 0.000 0.200 5 D C 1.835 178.143 176.300 0.012 0.000 0.978 5 D CA 1.056 55.066 54.000 0.016 0.000 0.833 5 D CB 0.023 40.830 40.800 0.011 0.000 0.961 5 D HN 0.156 nan 8.370 nan 0.000 0.470 6 K N 1.155 121.562 120.400 0.011 0.000 2.097 6 K HA -0.055 4.264 4.320 -0.002 0.000 0.206 6 K C 2.058 178.661 176.600 0.005 0.000 1.049 6 K CA 0.706 56.998 56.287 0.008 0.000 0.933 6 K CB -0.364 32.145 32.500 0.013 0.000 0.717 6 K HN 0.103 nan 8.250 nan 0.000 0.442 7 I N 0.279 120.864 120.570 0.025 0.000 2.163 7 I HA -0.275 3.894 4.170 -0.002 0.000 0.240 7 I C 2.115 178.202 176.117 -0.051 0.000 1.081 7 I CA 1.113 62.423 61.300 0.017 0.000 1.353 7 I CB -0.269 37.803 38.000 0.120 0.000 1.054 7 I HN 0.113 nan 8.210 nan 0.000 0.407 8 L N 0.495 121.688 121.223 -0.050 0.000 2.043 8 L HA -0.212 4.127 4.340 -0.002 0.000 0.212 8 L C 2.656 179.493 176.870 -0.056 0.000 1.075 8 L CA 1.802 56.585 54.840 -0.095 0.000 0.752 8 L CB -1.244 40.786 42.059 -0.049 0.000 0.891 8 L HN 0.366 nan 8.230 nan 0.000 0.432 9 G N -0.617 108.164 108.800 -0.031 0.000 2.433 9 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.216 9 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.216 9 G C 1.576 176.452 174.900 -0.040 0.000 1.186 9 G CA 0.898 45.983 45.100 -0.025 0.000 0.779 9 G HN 0.191 nan 8.290 nan 0.000 0.543 10 V N 1.646 121.531 119.914 -0.050 0.000 2.343 10 V HA -0.136 3.983 4.120 -0.002 0.000 0.247 10 V C 3.326 179.343 176.094 -0.128 0.000 1.051 10 V CA 2.031 64.288 62.300 -0.072 0.000 1.036 10 V CB -0.855 30.930 31.823 -0.062 0.000 0.654 10 V HN 0.482 nan 8.190 nan 0.000 0.451 11 A N -0.562 122.164 122.820 -0.157 0.000 1.933 11 A HA -0.232 4.087 4.320 -0.002 0.000 0.218 11 A C 2.369 179.821 177.584 -0.220 0.000 1.175 11 A CA 1.953 53.809 52.037 -0.303 0.000 0.628 11 A CB -0.472 18.398 19.000 -0.217 0.000 0.814 11 A HN 0.462 nan 8.150 nan 0.000 0.444 12 K N -0.447 119.942 120.400 -0.018 0.000 2.032 12 K HA -0.192 4.127 4.320 -0.002 0.000 0.209 12 K C 1.851 178.479 176.600 0.046 0.000 1.048 12 K CA 1.624 57.964 56.287 0.088 0.000 0.927 12 K CB -0.149 32.365 32.500 0.023 0.000 0.712 12 K HN 0.400 nan 8.250 nan 0.000 0.441 13 E N 1.013 121.197 120.200 -0.026 0.000 2.051 13 E HA -0.170 4.179 4.350 -0.002 0.000 0.192 13 E C 2.232 178.801 176.600 -0.052 0.000 0.991 13 E CA 0.858 57.239 56.400 -0.031 0.000 0.799 13 E CB -0.379 29.297 29.700 -0.040 0.000 0.748 13 E HN 0.322 nan 8.360 nan 0.000 0.449 14 L N -0.161 120.979 121.223 -0.138 0.000 1.990 14 L HA -0.200 4.139 4.340 -0.002 0.000 0.213 14 L C 2.581 179.378 176.870 -0.121 0.000 1.072 14 L CA 1.410 56.137 54.840 -0.188 0.000 0.755 14 L CB -0.575 41.281 42.059 -0.339 0.000 0.889 14 L HN 0.084 nan 8.230 nan 0.000 0.432 15 F N -0.200 119.769 119.950 0.032 0.000 2.126 15 F HA -0.289 4.237 4.527 -0.002 0.000 0.299 15 F C 2.443 178.270 175.800 0.045 0.000 1.096 15 F CA 1.140 59.187 58.000 0.079 0.000 1.255 15 F CB -0.299 38.836 39.000 0.224 0.000 0.997 15 F HN -0.006 nan 8.300 nan 0.000 0.479 16 I N 0.045 120.724 120.570 0.181 0.000 2.226 16 I HA -0.304 3.865 4.170 -0.002 0.000 0.245 16 I C 2.425 178.566 176.117 0.039 0.000 1.100 16 I CA 1.478 62.820 61.300 0.071 0.000 1.374 16 I CB -0.389 37.616 38.000 0.009 0.000 1.057 16 I HN 0.090 nan 8.210 nan 0.000 0.413 17 K N 0.541 120.955 120.400 0.024 0.000 2.167 17 K HA -0.053 4.266 4.320 -0.002 0.000 0.203 17 K C 1.252 177.860 176.600 0.012 0.000 1.052 17 K CA 1.135 57.426 56.287 0.006 0.000 0.956 17 K CB 0.254 32.747 32.500 -0.012 0.000 0.735 17 K HN 0.276 nan 8.250 nan 0.000 0.451 18 N N -0.303 118.412 118.700 0.025 0.000 2.159 18 N HA 0.122 4.861 4.740 -0.002 0.000 0.217 18 N C -0.225 175.321 175.510 0.060 0.000 1.223 18 N CA 0.731 53.795 53.050 0.024 0.000 0.896 18 N CB 1.598 40.082 38.487 -0.005 0.000 1.064 18 N HN 0.302 nan 8.380 nan 0.000 0.518 19 G N 1.072 109.943 108.800 0.118 0.000 2.730 19 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.686 19 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.686 19 G C 0.203 175.258 174.900 0.257 0.000 1.343 19 G CA -0.133 45.059 45.100 0.154 0.000 0.826 19 G HN 0.137 nan 8.290 nan 0.000 0.582 20 Y N 1.453 121.794 120.300 0.068 0.000 2.070 20 Y HA -0.164 4.385 4.550 -0.002 0.000 0.279 20 Y C 2.851 178.820 175.900 0.116 0.000 1.134 20 Y CA 2.744 60.839 58.100 -0.008 0.000 1.113 20 Y CB -0.335 37.884 38.460 -0.402 0.000 0.981 20 Y HN 0.597 nan 8.280 nan 0.000 0.487 21 N N 0.402 119.095 118.700 -0.010 0.000 2.094 21 N HA -0.218 4.521 4.740 -0.002 0.000 0.191 21 N C 1.909 177.369 175.510 -0.084 0.000 1.023 21 N CA 1.608 54.611 53.050 -0.077 0.000 0.857 21 N CB -0.717 37.786 38.487 0.027 0.000 1.013 21 N HN 0.527 nan 8.380 nan 0.000 0.426 22 A N 0.640 123.441 122.820 -0.031 0.000 1.968 22 A HA -0.007 4.312 4.320 -0.002 0.000 0.217 22 A C 1.118 178.671 177.584 -0.051 0.000 1.169 22 A CA 0.756 52.775 52.037 -0.030 0.000 0.638 22 A CB -0.623 18.371 19.000 -0.010 0.000 0.812 22 A HN 0.213 nan 8.150 nan 0.000 0.446 23 T N 1.790 116.312 114.554 -0.052 0.000 2.888 23 T HA 0.395 4.744 4.350 -0.002 0.000 0.301 23 T C 0.398 175.029 174.700 -0.115 0.000 1.001 23 T CA 0.683 62.714 62.100 -0.114 0.000 1.147 23 T CB 0.596 69.339 68.868 -0.209 0.000 0.931 23 T HN 0.569 nan 8.240 nan 0.000 0.541 24 T N -1.228 113.262 114.554 -0.108 0.000 2.912 24 T HA 0.415 4.763 4.350 -0.002 0.000 0.288 24 T C 1.626 176.294 174.700 -0.054 0.000 1.030 24 T CA -0.460 61.602 62.100 -0.063 0.000 1.020 24 T CB 1.496 70.340 68.868 -0.040 0.000 1.056 24 T HN 0.547 nan 8.240 nan 0.000 0.480 25 T N -0.708 113.845 114.554 -0.001 0.000 2.881 25 T HA 0.050 4.399 4.350 -0.002 0.000 0.270 25 T C 2.214 176.924 174.700 0.016 0.000 1.068 25 T CA 1.234 63.350 62.100 0.026 0.000 1.131 25 T CB -1.094 67.825 68.868 0.085 0.000 0.871 25 T HN 0.853 nan 8.240 nan 0.000 0.479 26 G N 1.679 110.484 108.800 0.007 0.000 2.433 26 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.216 26 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.216 26 G C 1.471 176.363 174.900 -0.013 0.000 1.186 26 G CA 0.824 45.927 45.100 0.005 0.000 0.779 26 G HN 0.630 nan 8.290 nan 0.000 0.543 27 E N 0.216 120.394 120.200 -0.036 0.000 2.049 27 E HA -0.141 4.208 4.350 -0.002 0.000 0.198 27 E C 2.526 179.089 176.600 -0.061 0.000 1.007 27 E CA 1.019 57.386 56.400 -0.054 0.000 0.809 27 E CB -0.249 29.402 29.700 -0.081 0.000 0.749 27 E HN 0.501 nan 8.360 nan 0.000 0.450 28 I N 0.804 121.325 120.570 -0.081 0.000 2.163 28 I HA -0.290 3.879 4.170 -0.002 0.000 0.243 28 I C 2.432 178.537 176.117 -0.021 0.000 1.085 28 I CA 0.880 62.131 61.300 -0.081 0.000 1.347 28 I CB -0.366 37.574 38.000 -0.101 0.000 1.044 28 I HN 0.003 nan 8.210 nan 0.000 0.408 29 V N 0.934 120.854 119.914 0.011 0.000 2.255 29 V HA -0.325 3.794 4.120 -0.002 0.000 0.247 29 V C 2.562 178.671 176.094 0.024 0.000 1.051 29 V CA 2.178 64.501 62.300 0.040 0.000 1.018 29 V CB -0.622 31.233 31.823 0.053 0.000 0.641 29 V HN 0.353 nan 8.190 nan 0.000 0.445 30 K N 0.201 120.606 120.400 0.009 0.000 2.025 30 K HA -0.056 4.263 4.320 -0.002 0.000 0.207 30 K C 1.883 178.482 176.600 -0.003 0.000 1.049 30 K CA 1.563 57.852 56.287 0.004 0.000 0.933 30 K CB -0.633 31.866 32.500 -0.001 0.000 0.714 30 K HN 0.405 nan 8.250 nan 0.000 0.438 31 L N 0.754 121.967 121.223 -0.016 0.000 2.275 31 L HA -0.104 4.235 4.340 -0.002 0.000 0.215 31 L C 1.810 178.671 176.870 -0.014 0.000 1.119 31 L CA 1.409 56.236 54.840 -0.021 0.000 0.790 31 L CB -0.373 41.662 42.059 -0.040 0.000 0.919 31 L HN 0.263 nan 8.230 nan 0.000 0.443 32 S N -1.967 113.729 115.700 -0.007 0.000 2.575 32 S HA 0.016 4.485 4.470 -0.002 0.000 0.215 32 S C 0.745 175.356 174.600 0.018 0.000 0.966 32 S CA -0.294 57.909 58.200 0.005 0.000 0.911 32 S CB 0.100 63.308 63.200 0.013 0.000 0.780 32 S HN 0.393 nan 8.310 nan 0.000 0.514 33 E N 0.400 120.610 120.200 0.017 0.000 2.476 33 E HA -0.194 4.155 4.350 -0.002 0.000 0.251 33 E C 0.228 176.850 176.600 0.036 0.000 1.130 33 E CA 0.590 57.003 56.400 0.022 0.000 0.736 33 E CB -1.559 28.151 29.700 0.017 0.000 1.298 33 E HN 0.582 nan 8.360 nan 0.000 0.400 34 S N -0.958 114.772 115.700 0.049 0.000 3.339 34 S HA 0.710 5.179 4.470 -0.002 0.000 0.221 34 S C -0.312 174.332 174.600 0.074 0.000 1.059 34 S CA 0.359 58.603 58.200 0.073 0.000 1.365 34 S CB 1.327 64.590 63.200 0.104 0.000 1.065 34 S HN 0.428 nan 8.310 nan 0.000 0.618 35 S N -0.793 114.968 115.700 0.100 0.000 2.567 35 S HA 0.459 4.928 4.470 -0.002 0.000 0.270 35 S C -0.146 174.528 174.600 0.124 0.000 1.152 35 S CA -0.859 57.396 58.200 0.092 0.000 0.835 35 S CB 1.254 64.499 63.200 0.074 0.000 1.115 35 S HN 0.606 nan 8.310 nan 0.000 0.459 36 K N 0.945 121.408 120.400 0.106 0.000 2.074 36 K HA -0.069 4.250 4.320 -0.002 0.000 0.209 36 K C 2.168 178.875 176.600 0.177 0.000 1.048 36 K CA 1.848 58.213 56.287 0.130 0.000 0.926 36 K CB -0.839 31.713 32.500 0.088 0.000 0.713 36 K HN 0.751 nan 8.250 nan 0.000 0.444 37 G N 1.221 110.106 108.800 0.141 0.000 2.421 37 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.216 37 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.216 37 G C 1.283 176.313 174.900 0.216 0.000 1.171 37 G CA 0.993 46.192 45.100 0.165 0.000 0.775 37 G HN 0.382 nan 8.290 nan 0.000 0.543 38 N N -0.204 118.606 118.700 0.183 0.000 2.106 38 N HA -0.097 4.641 4.740 -0.002 0.000 0.188 38 N C 2.262 177.971 175.510 0.333 0.000 1.029 38 N CA 0.957 54.144 53.050 0.229 0.000 0.848 38 N CB -0.114 38.510 38.487 0.229 0.000 1.007 38 N HN 0.207 nan 8.380 nan 0.000 0.423 39 L N 0.868 122.287 121.223 0.326 0.000 2.042 39 L HA -0.201 4.138 4.340 -0.002 0.000 0.210 39 L C 2.116 179.193 176.870 0.344 0.000 1.076 39 L CA 1.669 56.747 54.840 0.397 0.000 0.749 39 L CB -1.198 41.058 42.059 0.328 0.000 0.893 39 L HN 0.275 nan 8.230 nan 0.000 0.432 40 Y N -1.052 119.368 120.300 0.199 0.000 2.145 40 Y HA -0.338 4.211 4.550 -0.002 0.000 0.286 40 Y C 2.558 178.510 175.900 0.087 0.000 1.145 40 Y CA 2.130 60.319 58.100 0.147 0.000 1.148 40 Y CB -0.936 37.593 38.460 0.115 0.000 0.981 40 Y HN 0.399 nan 8.280 nan 0.000 0.507 41 Y N -0.110 120.075 120.300 -0.192 0.000 2.256 41 Y HA -0.274 4.274 4.550 -0.002 0.000 0.288 41 Y C 2.268 177.850 175.900 -0.531 0.000 1.155 41 Y CA 2.315 60.194 58.100 -0.370 0.000 1.203 41 Y CB -0.547 37.739 38.460 -0.291 0.000 0.980 41 Y HN 0.275 nan 8.280 nan 0.000 0.530 42 H N -1.930 116.818 119.070 -0.536 0.000 2.431 42 H HA 0.091 4.646 4.556 -0.002 0.000 0.295 42 H C 0.759 175.377 175.328 -1.184 0.000 1.038 42 H CA 1.659 57.079 56.048 -1.046 0.000 1.360 42 H CB -0.058 28.887 29.762 -1.362 0.000 1.433 42 H HN 0.464 nan 8.280 nan 0.000 0.536 43 F N -0.687 119.241 119.950 -0.036 0.000 2.856 43 F HA 0.221 4.747 4.527 -0.001 0.000 0.338 43 F C 1.134 176.885 175.800 -0.082 0.000 1.100 43 F CA -0.300 57.676 58.000 -0.040 0.000 1.150 43 F CB 0.709 39.738 39.000 0.048 0.000 1.101 43 F HN -0.190 nan 8.300 nan 0.000 0.548 44 K N 0.142 120.480 120.400 -0.103 0.000 7.952 44 K HA -0.249 4.070 4.320 -0.002 0.000 0.482 44 K C 0.634 177.361 176.600 0.212 0.000 0.374 44 K CA 2.317 58.519 56.287 -0.142 0.000 1.938 44 K CB -1.653 30.762 32.500 -0.141 0.000 0.742 44 K HN 0.535 nan 8.250 nan 0.000 0.896 45 T N -3.691 110.996 114.554 0.221 0.000 2.865 45 T HA 0.533 4.882 4.350 -0.002 0.000 0.294 45 T C 0.626 175.479 174.700 0.255 0.000 1.119 45 T CA -0.451 61.795 62.100 0.242 0.000 1.007 45 T CB 2.292 71.286 68.868 0.211 0.000 1.225 45 T HN 0.148 nan 8.240 nan 0.000 0.515 46 K N 0.267 120.829 120.400 0.269 0.000 2.057 46 K HA -0.117 4.202 4.320 -0.002 0.000 0.206 46 K C 1.862 178.705 176.600 0.405 0.000 1.050 46 K CA 1.878 58.360 56.287 0.325 0.000 0.935 46 K CB -0.186 32.484 32.500 0.284 0.000 0.715 46 K HN 0.769 nan 8.250 nan 0.000 0.439 47 E N 0.197 120.627 120.200 0.383 0.000 2.077 47 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 47 E C 1.830 178.531 176.600 0.168 0.000 0.989 47 E CA 1.544 58.128 56.400 0.307 0.000 0.800 47 E CB -0.197 29.504 29.700 0.002 0.000 0.746 47 E HN 0.283 nan 8.360 nan 0.000 0.452 48 N N 0.479 119.271 118.700 0.153 0.000 2.142 48 N HA -0.077 4.662 4.740 -0.002 0.000 0.186 48 N C 1.684 177.255 175.510 0.100 0.000 1.023 48 N CA 0.528 53.652 53.050 0.124 0.000 0.852 48 N CB -0.068 38.509 38.487 0.151 0.000 0.998 48 N HN 0.088 nan 8.380 nan 0.000 0.424 49 L N -0.566 120.716 121.223 0.099 0.000 2.013 49 L HA -0.216 4.123 4.340 -0.002 0.000 0.212 49 L C 1.913 178.703 176.870 -0.133 0.000 1.073 49 L CA 1.543 56.273 54.840 -0.184 0.000 0.753 49 L CB -0.417 41.548 42.059 -0.156 0.000 0.890 49 L HN 0.247 nan 8.230 nan 0.000 0.432 50 F N 0.218 120.055 119.950 -0.187 0.000 2.126 50 F HA -0.272 4.254 4.527 -0.001 0.000 0.299 50 F C 2.236 177.747 175.800 -0.482 0.000 1.096 50 F CA 1.537 59.268 58.000 -0.449 0.000 1.255 50 F CB -0.038 38.451 39.000 -0.853 0.000 0.997 50 F HN 0.004 nan 8.300 nan 0.000 0.479 51 L N -0.135 120.887 121.223 -0.335 0.000 2.141 51 L HA -0.187 4.152 4.340 -0.002 0.000 0.209 51 L C 2.340 179.076 176.870 -0.224 0.000 1.094 51 L CA 1.364 56.036 54.840 -0.280 0.000 0.763 51 L CB -0.577 41.435 42.059 -0.078 0.000 0.908 51 L HN 0.138 nan 8.230 nan 0.000 0.437 52 E N 0.701 120.806 120.200 -0.158 0.000 2.072 52 E HA -0.197 4.152 4.350 -0.002 0.000 0.191 52 E C 2.110 178.612 176.600 -0.163 0.000 0.985 52 E CA 1.227 57.577 56.400 -0.084 0.000 0.801 52 E CB -0.014 29.703 29.700 0.028 0.000 0.750 52 E HN 0.203 nan 8.360 nan 0.000 0.452 53 I N 0.467 120.866 120.570 -0.284 0.000 2.118 53 I HA -0.267 3.902 4.170 -0.002 0.000 0.241 53 I C 2.211 178.144 176.117 -0.307 0.000 1.070 53 I CA 0.972 62.094 61.300 -0.297 0.000 1.327 53 I CB -1.276 36.464 38.000 -0.434 0.000 1.034 53 I HN 0.227 nan 8.210 nan 0.000 0.405 54 L N 0.917 121.857 121.223 -0.471 0.000 2.081 54 L HA -0.246 4.093 4.340 -0.002 0.000 0.212 54 L C 2.277 179.038 176.870 -0.181 0.000 1.080 54 L CA 1.774 56.400 54.840 -0.357 0.000 0.754 54 L CB -1.509 40.295 42.059 -0.425 0.000 0.893 54 L HN 0.334 nan 8.230 nan 0.000 0.433 55 N N -0.545 118.068 118.700 -0.144 0.000 2.084 55 N HA -0.176 4.563 4.740 -0.002 0.000 0.190 55 N C 1.761 177.253 175.510 -0.030 0.000 1.030 55 N CA 1.209 54.222 53.050 -0.062 0.000 0.849 55 N CB -0.023 38.442 38.487 -0.037 0.000 1.012 55 N HN 0.147 nan 8.380 nan 0.000 0.423 56 I N 1.322 121.869 120.570 -0.039 0.000 2.127 56 I HA -0.207 3.962 4.170 -0.002 0.000 0.241 56 I C 2.035 178.162 176.117 0.017 0.000 1.075 56 I CA 1.304 62.601 61.300 -0.005 0.000 1.334 56 I CB -1.378 36.614 38.000 -0.012 0.000 1.040 56 I HN 0.290 nan 8.210 nan 0.000 0.405 57 E N 0.665 120.863 120.200 -0.003 0.000 2.070 57 E HA -0.279 4.069 4.350 -0.002 0.000 0.197 57 E C 2.009 178.648 176.600 0.065 0.000 1.004 57 E CA 1.517 57.942 56.400 0.042 0.000 0.805 57 E CB -0.391 29.331 29.700 0.036 0.000 0.744 57 E HN 0.471 nan 8.360 nan 0.000 0.451 58 E N 1.031 121.244 120.200 0.022 0.000 2.070 58 E HA -0.153 4.196 4.350 -0.002 0.000 0.197 58 E C 2.168 178.869 176.600 0.167 0.000 1.004 58 E CA 1.754 58.197 56.400 0.072 0.000 0.805 58 E CB -0.391 29.327 29.700 0.030 0.000 0.744 58 E HN 0.025 nan 8.360 nan 0.000 0.451 59 S N -0.017 115.750 115.700 0.110 0.000 2.370 59 S HA -0.173 4.296 4.470 -0.002 0.000 0.226 59 S C 1.760 176.436 174.600 0.127 0.000 1.033 59 S CA 1.546 59.812 58.200 0.111 0.000 1.011 59 S CB -0.234 63.008 63.200 0.070 0.000 0.852 59 S HN 0.296 nan 8.310 nan 0.000 0.457 60 K N 0.124 120.600 120.400 0.127 0.000 2.057 60 K HA -0.120 4.199 4.320 -0.002 0.000 0.206 60 K C 1.993 178.695 176.600 0.169 0.000 1.050 60 K CA 1.140 57.501 56.287 0.125 0.000 0.935 60 K CB -0.255 32.315 32.500 0.117 0.000 0.715 60 K HN 0.563 nan 8.250 nan 0.000 0.439 61 W N 2.607 123.920 121.300 0.021 0.000 2.333 61 W HA -0.245 4.415 4.660 -0.001 0.000 0.316 61 W C 1.599 178.189 176.519 0.118 0.000 1.215 61 W CA 1.565 58.923 57.345 0.021 0.000 1.278 61 W CB -0.219 29.209 29.460 -0.052 0.000 1.154 61 W HN 0.169 nan 8.180 nan 0.000 0.486 62 Q N -0.076 119.859 119.800 0.225 0.000 2.096 62 Q HA -0.253 4.086 4.340 -0.002 0.000 0.204 62 Q C 2.185 178.229 176.000 0.073 0.000 0.982 62 Q CA 1.719 57.616 55.803 0.157 0.000 0.850 62 Q CB -0.534 28.337 28.738 0.223 0.000 0.901 62 Q HN 0.208 nan 8.270 nan 0.000 0.422 63 E N 1.085 121.320 120.200 0.058 0.000 2.110 63 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 63 E C 1.874 178.461 176.600 -0.022 0.000 0.988 63 E CA 1.297 57.709 56.400 0.019 0.000 0.804 63 E CB 0.093 29.811 29.700 0.030 0.000 0.745 63 E HN 0.422 nan 8.360 nan 0.000 0.458 64 Q N -0.664 119.112 119.800 -0.040 0.000 2.079 64 Q HA -0.143 4.196 4.340 -0.002 0.000 0.200 64 Q C 2.069 178.008 176.000 -0.102 0.000 0.974 64 Q CA 1.288 57.044 55.803 -0.080 0.000 0.840 64 Q CB -0.385 28.293 28.738 -0.099 0.000 0.898 64 Q HN 0.473 nan 8.270 nan 0.000 0.430 65 W N 2.017 123.065 121.300 -0.419 0.000 2.335 65 W HA -0.264 4.396 4.660 -0.001 0.000 0.311 65 W C 1.956 178.362 176.519 -0.188 0.000 1.213 65 W CA 1.260 58.379 57.345 -0.376 0.000 1.274 65 W CB -0.040 29.179 29.460 -0.402 0.000 1.148 65 W HN 0.087 nan 8.180 nan 0.000 0.498 66 K N 0.837 121.101 120.400 -0.226 0.000 2.089 66 K HA -0.317 4.002 4.320 -0.002 0.000 0.210 66 K C 2.242 178.653 176.600 -0.316 0.000 1.048 66 K CA 2.328 58.430 56.287 -0.308 0.000 0.926 66 K CB -0.370 32.049 32.500 -0.135 0.000 0.714 66 K HN 0.105 nan 8.250 nan 0.000 0.448 67 K N 0.265 120.534 120.400 -0.218 0.000 2.067 67 K HA -0.156 4.163 4.320 -0.002 0.000 0.203 67 K C 2.013 178.491 176.600 -0.203 0.000 1.048 67 K CA 1.413 57.596 56.287 -0.173 0.000 0.954 67 K CB 0.009 32.448 32.500 -0.102 0.000 0.737 67 K HN 0.006 nan 8.250 nan 0.000 0.444 68 E N 1.415 121.494 120.200 -0.202 0.000 2.110 68 E HA -0.225 4.124 4.350 -0.002 0.000 0.193 68 E C 1.768 178.191 176.600 -0.295 0.000 0.988 68 E CA 1.676 57.982 56.400 -0.155 0.000 0.804 68 E CB -0.078 29.618 29.700 -0.006 0.000 0.745 68 E HN 0.493 nan 8.360 nan 0.000 0.458 69 Q N -0.092 119.278 119.800 -0.717 0.000 2.541 69 Q HA -0.095 4.244 4.340 -0.002 0.000 0.215 69 Q C 1.300 177.041 176.000 -0.431 0.000 0.977 69 Q CA 0.607 55.867 55.803 -0.906 0.000 0.934 69 Q CB -0.034 27.695 28.738 -1.681 0.000 0.988 69 Q HN 0.266 nan 8.270 nan 0.000 0.521 70 I N 1.526 121.916 120.570 -0.301 0.000 2.546 70 I HA -0.142 4.027 4.170 -0.002 0.000 0.255 70 I C 1.634 177.680 176.117 -0.118 0.000 1.163 70 I CA 1.102 62.291 61.300 -0.184 0.000 1.457 70 I CB -0.604 37.308 38.000 -0.147 0.000 1.092 70 I HN 0.258 nan 8.210 nan 0.000 0.434 71 K N 1.130 121.469 120.400 -0.102 0.000 2.574 71 K HA 0.066 4.385 4.320 -0.002 0.000 0.193 71 K C 0.670 177.257 176.600 -0.022 0.000 1.035 71 K CA 0.363 56.622 56.287 -0.046 0.000 0.982 71 K CB 0.022 32.510 32.500 -0.019 0.000 0.795 71 K HN 0.217 nan 8.250 nan 0.000 0.491 72 A N 1.397 124.194 122.820 -0.037 0.000 2.360 72 A HA 0.182 4.501 4.320 -0.002 0.000 0.309 72 A C 0.632 178.210 177.584 -0.011 0.000 1.311 72 A CA -0.697 51.347 52.037 0.012 0.000 0.805 72 A CB 0.875 19.922 19.000 0.078 0.000 1.144 72 A HN 0.059 nan 8.150 nan 0.000 0.486 73 K N 1.621 122.018 120.400 -0.005 0.000 2.026 73 K HA -0.084 4.235 4.320 -0.002 0.000 0.208 73 K C 1.054 177.645 176.600 -0.014 0.000 1.048 73 K CA 1.940 58.216 56.287 -0.019 0.000 0.929 73 K CB -0.057 32.433 32.500 -0.017 0.000 0.713 73 K HN 0.759 nan 8.250 nan 0.000 0.439 74 T N -1.515 113.046 114.554 0.012 0.000 2.902 74 T HA 0.200 4.549 4.350 -0.002 0.000 0.283 74 T C 0.736 175.466 174.700 0.050 0.000 1.009 74 T CA -0.958 61.143 62.100 0.001 0.000 1.051 74 T CB 1.401 70.270 68.868 0.002 0.000 0.999 74 T HN 0.076 nan 8.240 nan 0.000 0.474 75 N N 1.209 119.905 118.700 -0.005 0.000 2.205 75 N HA -0.157 4.582 4.740 -0.002 0.000 0.186 75 N C 1.950 177.658 175.510 0.329 0.000 1.015 75 N CA 1.124 54.237 53.050 0.105 0.000 0.862 75 N CB -0.376 38.092 38.487 -0.033 0.000 0.986 75 N HN 0.736 nan 8.380 nan 0.000 0.429 76 R N 1.547 122.211 120.500 0.273 0.000 2.091 76 R HA -0.142 4.197 4.340 -0.002 0.000 0.238 76 R C 1.691 178.314 176.300 0.538 0.000 1.136 76 R CA 1.618 58.026 56.100 0.512 0.000 0.959 76 R CB -0.005 30.522 30.300 0.378 0.000 0.856 76 R HN 0.297 nan 8.270 nan 0.000 0.437 77 E N 0.143 120.572 120.200 0.381 0.000 2.072 77 E HA -0.137 4.212 4.350 -0.002 0.000 0.190 77 E C 1.965 178.794 176.600 0.381 0.000 0.982 77 E CA 1.250 57.869 56.400 0.364 0.000 0.803 77 E CB 0.066 29.883 29.700 0.195 0.000 0.755 77 E HN 0.336 nan 8.360 nan 0.000 0.453 78 K N 0.211 120.813 120.400 0.336 0.000 2.152 78 K HA -0.177 4.141 4.320 -0.002 0.000 0.206 78 K C 1.975 178.837 176.600 0.437 0.000 1.048 78 K CA 0.989 57.522 56.287 0.409 0.000 0.933 78 K CB -0.213 32.487 32.500 0.332 0.000 0.721 78 K HN 0.084 nan 8.250 nan 0.000 0.447 79 F N 0.956 121.042 119.950 0.226 0.000 2.060 79 F HA -0.221 4.305 4.527 -0.002 0.000 0.295 79 F C 2.012 177.911 175.800 0.166 0.000 1.120 79 F CA 1.305 59.368 58.000 0.105 0.000 1.205 79 F CB -0.659 38.357 39.000 0.027 0.000 0.986 79 F HN -0.070 nan 8.300 nan 0.000 0.470 80 Y N -0.082 120.322 120.300 0.173 0.000 2.081 80 Y HA -0.288 4.261 4.550 -0.002 0.000 0.280 80 Y C 2.400 178.326 175.900 0.043 0.000 1.163 80 Y CA 2.044 60.184 58.100 0.068 0.000 1.135 80 Y CB -1.159 37.390 38.460 0.148 0.000 0.970 80 Y HN 0.193 nan 8.280 nan 0.000 0.498 81 L N -0.979 120.431 121.223 0.311 0.000 1.989 81 L HA -0.265 4.074 4.340 -0.002 0.000 0.211 81 L C 2.183 179.148 176.870 0.159 0.000 1.071 81 L CA 1.864 56.859 54.840 0.257 0.000 0.749 81 L CB -1.302 40.969 42.059 0.354 0.000 0.890 81 L HN 0.317 nan 8.230 nan 0.000 0.431 82 Y N 0.753 121.004 120.300 -0.082 0.000 2.128 82 Y HA -0.302 4.247 4.550 -0.002 0.000 0.284 82 Y C 2.363 178.106 175.900 -0.262 0.000 1.154 82 Y CA 2.417 60.228 58.100 -0.482 0.000 1.149 82 Y CB -0.505 37.446 38.460 -0.848 0.000 0.976 82 Y HN 0.463 nan 8.280 nan 0.000 0.505 83 N N -0.438 118.186 118.700 -0.128 0.000 2.166 83 N HA -0.203 4.536 4.740 -0.002 0.000 0.186 83 N C 1.832 177.288 175.510 -0.090 0.000 1.019 83 N CA 1.051 54.030 53.050 -0.118 0.000 0.856 83 N CB -0.246 38.143 38.487 -0.164 0.000 0.993 83 N HN 0.476 nan 8.380 nan 0.000 0.426 84 E N 0.770 120.949 120.200 -0.035 0.000 2.051 84 E HA -0.157 4.192 4.350 -0.002 0.000 0.192 84 E C 1.719 178.300 176.600 -0.031 0.000 0.991 84 E CA 0.747 57.146 56.400 -0.001 0.000 0.799 84 E CB 0.119 29.854 29.700 0.057 0.000 0.748 84 E HN 0.141 nan 8.360 nan 0.000 0.449 85 L N 0.726 121.919 121.223 -0.049 0.000 2.042 85 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 85 L C 2.437 179.300 176.870 -0.012 0.000 1.076 85 L CA 1.653 56.478 54.840 -0.024 0.000 0.749 85 L CB -0.693 41.315 42.059 -0.084 0.000 0.893 85 L HN 0.069 nan 8.230 nan 0.000 0.432 86 S N -0.716 114.912 115.700 -0.120 0.000 2.382 86 S HA -0.188 4.281 4.470 -0.002 0.000 0.228 86 S C 1.922 176.379 174.600 -0.238 0.000 1.027 86 S CA 1.487 59.537 58.200 -0.251 0.000 0.991 86 S CB -0.415 62.630 63.200 -0.260 0.000 0.823 86 S HN 0.449 nan 8.310 nan 0.000 0.469 87 L N 1.447 122.579 121.223 -0.153 0.000 2.102 87 L HA -0.089 4.250 4.340 -0.002 0.000 0.202 87 L C 2.714 179.521 176.870 -0.104 0.000 1.076 87 L CA 1.691 56.455 54.840 -0.126 0.000 0.761 87 L CB -0.911 41.099 42.059 -0.081 0.000 0.921 87 L HN 0.475 nan 8.230 nan 0.000 0.444 88 T N -3.196 111.310 114.554 -0.080 0.000 2.674 88 T HA -0.225 4.124 4.350 -0.002 0.000 0.265 88 T C 1.916 176.477 174.700 -0.233 0.000 1.039 88 T CA 1.824 63.887 62.100 -0.062 0.000 1.150 88 T CB -1.408 67.466 68.868 0.010 0.000 0.864 88 T HN 0.568 nan 8.240 nan 0.000 0.427 89 T N 1.660 116.041 114.554 -0.288 0.000 2.720 89 T HA -0.206 4.143 4.350 -0.002 0.000 0.268 89 T C 1.934 176.244 174.700 -0.651 0.000 1.037 89 T CA 1.823 63.569 62.100 -0.590 0.000 1.144 89 T CB -0.687 68.069 68.868 -0.187 0.000 0.864 89 T HN 0.691 nan 8.240 nan 0.000 0.444 90 E N 0.265 120.229 120.200 -0.394 0.000 2.204 90 E HA -0.169 4.180 4.350 -0.002 0.000 0.194 90 E C 1.939 178.427 176.600 -0.187 0.000 0.989 90 E CA 0.892 57.126 56.400 -0.277 0.000 0.824 90 E CB -1.168 28.366 29.700 -0.277 0.000 0.756 90 E HN 0.678 nan 8.360 nan 0.000 0.477 91 Y N 0.671 120.799 120.300 -0.287 0.000 2.298 91 Y HA -0.246 4.303 4.550 -0.002 0.000 0.287 91 Y C 0.801 176.711 175.900 0.016 0.000 1.164 91 Y CA 1.936 59.948 58.100 -0.146 0.000 1.229 91 Y CB -0.003 38.392 38.460 -0.109 0.000 0.977 91 Y HN 0.363 nan 8.280 nan 0.000 0.538 92 Y N -3.633 116.770 120.300 0.172 0.000 2.696 92 Y HA 0.298 4.846 4.550 -0.002 0.000 0.255 92 Y C -1.247 174.748 175.900 0.159 0.000 1.103 92 Y CA -1.961 56.225 58.100 0.144 0.000 1.126 92 Y CB -1.461 37.107 38.460 0.180 0.000 1.197 92 Y HN 0.046 nan 8.280 nan 0.000 0.574 93 Y N 3.806 124.083 120.300 -0.040 0.000 2.425 93 Y HA 0.376 4.925 4.550 -0.002 0.000 0.347 93 Y C -1.642 174.264 175.900 0.009 0.000 0.976 93 Y CA -2.439 55.646 58.100 -0.024 0.000 1.190 93 Y CB 1.488 39.865 38.460 -0.139 0.000 1.136 93 Y HN 0.062 nan 8.280 nan 0.000 0.517 94 P HA -0.212 nan 4.420 nan 0.000 0.215 94 P C 1.503 178.599 177.300 -0.339 0.000 1.153 94 P CA 1.358 64.323 63.100 -0.225 0.000 0.853 94 P CB 0.281 31.892 31.700 -0.149 0.000 0.788 95 L N -1.097 119.691 121.223 -0.726 0.000 2.376 95 L HA -0.172 4.167 4.340 -0.002 0.000 0.219 95 L C 2.480 179.214 176.870 -0.226 0.000 1.133 95 L CA 0.901 55.466 54.840 -0.458 0.000 0.816 95 L CB -0.517 41.218 42.059 -0.540 0.000 0.933 95 L HN -0.021 nan 8.230 nan 0.000 0.449 96 Q N 0.853 120.523 119.800 -0.216 0.000 2.118 96 Q HA -0.286 4.053 4.340 -0.002 0.000 0.211 96 Q C 1.803 177.796 176.000 -0.013 0.000 0.998 96 Q CA 2.204 58.016 55.803 0.015 0.000 0.872 96 Q CB -0.236 28.531 28.738 0.047 0.000 0.925 96 Q HN 0.479 nan 8.270 nan 0.000 0.414 97 N N -0.659 118.021 118.700 -0.032 0.000 2.166 97 N HA -0.129 4.610 4.740 -0.002 0.000 0.186 97 N C 1.485 177.007 175.510 0.020 0.000 1.019 97 N CA 1.379 54.419 53.050 -0.017 0.000 0.856 97 N CB -0.330 38.144 38.487 -0.022 0.000 0.993 97 N HN 0.409 nan 8.380 nan 0.000 0.426 98 A N 0.981 123.834 122.820 0.055 0.000 1.929 98 A HA -0.010 4.309 4.320 -0.002 0.000 0.216 98 A C 2.212 179.846 177.584 0.083 0.000 1.176 98 A CA 0.635 52.722 52.037 0.084 0.000 0.628 98 A CB -0.337 18.783 19.000 0.201 0.000 0.816 98 A HN 0.046 nan 8.150 nan 0.000 0.444 99 I N 0.564 121.243 120.570 0.180 0.000 2.127 99 I HA -0.241 3.928 4.170 -0.002 0.000 0.241 99 I C 2.256 178.467 176.117 0.156 0.000 1.075 99 I CA 1.040 62.468 61.300 0.213 0.000 1.334 99 I CB -0.383 37.673 38.000 0.094 0.000 1.040 99 I HN 0.248 nan 8.210 nan 0.000 0.405 100 I N 0.238 120.850 120.570 0.070 0.000 2.091 100 I HA -0.344 3.824 4.170 -0.002 0.000 0.239 100 I C 2.527 178.667 176.117 0.038 0.000 1.061 100 I CA 1.758 63.093 61.300 0.058 0.000 1.317 100 I CB -1.517 36.477 38.000 -0.009 0.000 1.031 100 I HN 0.433 nan 8.210 nan 0.000 0.401 101 E N 0.412 120.618 120.200 0.010 0.000 2.086 101 E HA -0.295 4.054 4.350 -0.002 0.000 0.200 101 E C 2.339 178.913 176.600 -0.044 0.000 1.012 101 E CA 1.739 58.132 56.400 -0.012 0.000 0.812 101 E CB -0.264 29.454 29.700 0.030 0.000 0.743 101 E HN 0.396 nan 8.360 nan 0.000 0.453 102 F N -0.026 119.759 119.950 -0.275 0.000 2.060 102 F HA -0.227 4.299 4.527 -0.002 0.000 0.295 102 F C 2.285 178.018 175.800 -0.111 0.000 1.120 102 F CA 1.851 59.594 58.000 -0.428 0.000 1.205 102 F CB -0.691 37.797 39.000 -0.852 0.000 0.986 102 F HN 0.128 nan 8.300 nan 0.000 0.470 103 Y N 1.639 121.941 120.300 0.003 0.000 2.040 103 Y HA -0.288 4.261 4.550 -0.002 0.000 0.275 103 Y C 2.349 178.075 175.900 -0.289 0.000 1.171 103 Y CA 2.208 60.264 58.100 -0.073 0.000 1.123 103 Y CB -1.351 37.100 38.460 -0.015 0.000 0.963 103 Y HN 0.163 nan 8.280 nan 0.000 0.493 104 T N -1.330 112.944 114.554 -0.467 0.000 3.609 104 T HA 0.087 4.436 4.350 -0.002 0.000 0.245 104 T C 0.793 175.149 174.700 -0.574 0.000 0.980 104 T CA 0.619 62.231 62.100 -0.813 0.000 0.940 104 T CB -0.281 68.298 68.868 -0.483 0.000 1.105 104 T HN 0.658 nan 8.240 nan 0.000 0.627 105 E N -0.516 119.405 120.200 -0.464 0.000 2.581 105 E HA 0.049 4.398 4.350 -0.002 0.000 0.195 105 E C -0.648 175.625 176.600 -0.544 0.000 0.936 105 E CA -0.084 56.084 56.400 -0.387 0.000 1.387 105 E CB 0.652 30.141 29.700 -0.353 0.000 1.424 105 E HN 0.579 nan 8.360 nan 0.000 0.742 106 Y N -0.514 119.584 120.300 -0.337 0.000 2.672 106 Y HA 0.153 4.702 4.550 -0.001 0.000 0.252 106 Y C 0.991 176.834 175.900 -0.095 0.000 1.132 106 Y CA -0.335 57.581 58.100 -0.306 0.000 1.228 106 Y CB 0.231 38.271 38.460 -0.700 0.000 1.310 106 Y HN 0.152 nan 8.280 nan 0.000 0.549 107 Y N -0.117 120.033 120.300 -0.249 0.000 2.519 107 Y HA 0.141 4.689 4.550 -0.002 0.000 0.311 107 Y C 1.285 177.101 175.900 -0.141 0.000 1.207 107 Y CA 0.157 58.120 58.100 -0.228 0.000 1.289 107 Y CB -0.280 37.917 38.460 -0.437 0.000 1.059 107 Y HN 0.090 nan 8.280 nan 0.000 0.507 108 K N -0.231 120.118 120.400 -0.084 0.000 2.391 108 K HA 0.232 4.551 4.320 -0.002 0.000 0.197 108 K C -0.068 176.485 176.600 -0.077 0.000 1.087 108 K CA -0.011 56.151 56.287 -0.209 0.000 1.012 108 K CB 0.285 32.649 32.500 -0.227 0.000 0.925 108 K HN -0.029 nan 8.250 nan 0.000 0.547 109 T N 2.293 116.857 114.554 0.017 0.000 2.799 109 T HA 0.193 4.542 4.350 -0.002 0.000 0.286 109 T C 0.468 175.202 174.700 0.057 0.000 0.973 109 T CA -0.799 61.337 62.100 0.060 0.000 1.035 109 T CB 1.372 70.339 68.868 0.166 0.000 0.932 109 T HN 0.132 nan 8.240 nan 0.000 0.469 110 N N 1.913 120.635 118.700 0.037 0.000 2.270 110 N HA -0.086 4.653 4.740 -0.002 0.000 0.181 110 N C 1.945 177.484 175.510 0.048 0.000 1.016 110 N CA 0.704 53.775 53.050 0.035 0.000 0.870 110 N CB -0.190 38.310 38.487 0.023 0.000 0.979 110 N HN 0.423 nan 8.380 nan 0.000 0.431 111 S N 1.603 117.334 115.700 0.053 0.000 2.359 111 S HA -0.062 4.407 4.470 -0.002 0.000 0.223 111 S C 1.988 176.618 174.600 0.050 0.000 1.039 111 S CA 0.846 59.077 58.200 0.051 0.000 1.042 111 S CB -0.077 63.158 63.200 0.057 0.000 0.915 111 S HN 0.218 nan 8.310 nan 0.000 0.439 112 I N 1.985 122.585 120.570 0.049 0.000 2.339 112 I HA -0.038 4.131 4.170 -0.002 0.000 0.245 112 I C 2.247 178.415 176.117 0.085 0.000 1.096 112 I CA 0.836 62.156 61.300 0.033 0.000 1.408 112 I CB -1.613 36.325 38.000 -0.103 0.000 1.092 112 I HN 0.385 nan 8.210 nan 0.000 0.423 113 N N 0.698 119.454 118.700 0.094 0.000 2.205 113 N HA -0.242 4.497 4.740 -0.002 0.000 0.186 113 N C 1.931 177.503 175.510 0.103 0.000 1.015 113 N CA 0.831 53.950 53.050 0.116 0.000 0.862 113 N CB 0.230 38.772 38.487 0.093 0.000 0.986 113 N HN 0.293 nan 8.380 nan 0.000 0.429 114 E N 1.560 121.806 120.200 0.077 0.000 2.047 114 E HA -0.193 4.156 4.350 -0.002 0.000 0.191 114 E C 1.397 178.037 176.600 0.068 0.000 0.987 114 E CA 1.245 57.684 56.400 0.065 0.000 0.799 114 E CB 0.058 29.789 29.700 0.050 0.000 0.752 114 E HN 0.381 nan 8.360 nan 0.000 0.449 115 K N -0.147 120.293 120.400 0.068 0.000 2.211 115 K HA -0.024 4.295 4.320 -0.002 0.000 0.203 115 K C 2.257 178.901 176.600 0.072 0.000 1.050 115 K CA 1.086 57.410 56.287 0.062 0.000 0.945 115 K CB -0.103 32.431 32.500 0.056 0.000 0.732 115 K HN 0.242 nan 8.250 nan 0.000 0.451 116 M N 0.533 120.196 119.600 0.105 0.000 2.394 116 M HA -0.083 4.396 4.480 -0.002 0.000 0.264 116 M C 1.074 177.432 176.300 0.096 0.000 1.073 116 M CA 1.224 56.596 55.300 0.120 0.000 1.111 116 M CB -0.346 32.376 32.600 0.203 0.000 1.401 116 M HN 0.130 nan 8.290 nan 0.000 0.448 117 N N 0.610 119.367 118.700 0.094 0.000 2.290 117 N HA -0.076 4.663 4.740 -0.002 0.000 0.179 117 N C 1.477 177.030 175.510 0.071 0.000 1.016 117 N CA 0.874 53.975 53.050 0.085 0.000 0.871 117 N CB 0.044 38.581 38.487 0.082 0.000 0.987 117 N HN 0.006 nan 8.380 nan 0.000 0.431 118 K N 0.403 120.840 120.400 0.061 0.000 2.152 118 K HA -0.026 4.293 4.320 -0.002 0.000 0.206 118 K C 1.548 178.180 176.600 0.054 0.000 1.048 118 K CA 0.483 56.801 56.287 0.052 0.000 0.933 118 K CB -0.449 32.077 32.500 0.043 0.000 0.721 118 K HN 0.080 nan 8.250 nan 0.000 0.447 119 L N 0.876 122.128 121.223 0.048 0.000 2.023 119 L HA -0.112 4.227 4.340 -0.002 0.000 0.205 119 L C 2.222 179.126 176.870 0.056 0.000 1.073 119 L CA 1.798 56.659 54.840 0.035 0.000 0.745 119 L CB -0.615 41.448 42.059 0.007 0.000 0.900 119 L HN 0.278 nan 8.230 nan 0.000 0.435 120 E N -0.664 119.574 120.200 0.062 0.000 2.110 120 E HA -0.241 4.108 4.350 -0.002 0.000 0.193 120 E C 1.923 178.620 176.600 0.161 0.000 0.988 120 E CA 1.685 58.151 56.400 0.109 0.000 0.804 120 E CB -0.197 29.557 29.700 0.090 0.000 0.745 120 E HN 0.588 nan 8.360 nan 0.000 0.458 121 N N -0.057 118.711 118.700 0.113 0.000 2.094 121 N HA -0.203 4.536 4.740 -0.002 0.000 0.191 121 N C 1.664 177.241 175.510 0.112 0.000 1.023 121 N CA 1.407 54.519 53.050 0.103 0.000 0.857 121 N CB -0.052 38.479 38.487 0.073 0.000 1.013 121 N HN 0.135 nan 8.380 nan 0.000 0.426 122 K N 0.063 120.532 120.400 0.116 0.000 2.063 122 K HA -0.212 4.107 4.320 -0.002 0.000 0.208 122 K C 1.938 178.654 176.600 0.193 0.000 1.048 122 K CA 1.191 57.556 56.287 0.130 0.000 0.928 122 K CB -0.293 32.279 32.500 0.120 0.000 0.713 122 K HN 0.277 nan 8.250 nan 0.000 0.442 123 Y N 1.823 122.169 120.300 0.076 0.000 2.181 123 Y HA -0.159 4.391 4.550 -0.002 0.000 0.288 123 Y C 1.744 177.750 175.900 0.177 0.000 1.146 123 Y CA 1.222 59.383 58.100 0.101 0.000 1.164 123 Y CB -0.247 38.205 38.460 -0.013 0.000 0.982 123 Y HN -0.047 nan 8.280 nan 0.000 0.515 124 I N 0.088 120.689 120.570 0.051 0.000 2.493 124 I HA -0.266 3.903 4.170 -0.002 0.000 0.254 124 I C 1.690 177.866 176.117 0.098 0.000 1.160 124 I CA 1.332 62.665 61.300 0.054 0.000 1.445 124 I CB -0.522 37.547 38.000 0.115 0.000 1.086 124 I HN 0.159 nan 8.210 nan 0.000 0.433 125 D N 1.600 122.047 120.400 0.079 0.000 2.158 125 D HA -0.191 4.448 4.640 -0.002 0.000 0.197 125 D C 2.305 178.637 176.300 0.054 0.000 0.995 125 D CA 1.555 55.605 54.000 0.083 0.000 0.846 125 D CB -0.184 40.648 40.800 0.054 0.000 0.941 125 D HN 0.359 nan 8.370 nan 0.000 0.456 126 A N 0.078 122.840 122.820 -0.097 0.000 1.917 126 A HA -0.253 4.066 4.320 -0.002 0.000 0.219 126 A C 2.041 179.366 177.584 -0.432 0.000 1.182 126 A CA 1.392 53.221 52.037 -0.347 0.000 0.633 126 A CB -1.062 17.423 19.000 -0.858 0.000 0.819 126 A HN 0.277 nan 8.150 nan 0.000 0.448 127 Y N -1.399 118.714 120.300 -0.312 0.000 2.220 127 Y HA -0.168 4.381 4.550 -0.002 0.000 0.291 127 Y C 2.560 178.450 175.900 -0.017 0.000 1.129 127 Y CA 1.470 59.422 58.100 -0.247 0.000 1.161 127 Y CB -0.579 37.841 38.460 -0.067 0.000 0.997 127 Y HN 0.549 nan 8.280 nan 0.000 0.522 128 H N -0.019 119.175 119.070 0.207 0.000 2.352 128 H HA -0.151 4.404 4.556 -0.002 0.000 0.299 128 H C 2.141 177.577 175.328 0.179 0.000 1.097 128 H CA 2.047 58.233 56.048 0.230 0.000 1.311 128 H CB -0.254 29.599 29.762 0.150 0.000 1.377 128 H HN 0.199 nan 8.280 nan 0.000 0.504 129 V N 1.324 121.418 119.914 0.300 0.000 2.261 129 V HA -0.248 3.871 4.120 -0.002 0.000 0.246 129 V C 2.997 179.183 176.094 0.154 0.000 1.047 129 V CA 1.772 64.205 62.300 0.221 0.000 1.015 129 V CB -0.610 31.297 31.823 0.141 0.000 0.642 129 V HN 0.320 nan 8.190 nan 0.000 0.446 130 I N -0.705 119.902 120.570 0.063 0.000 2.118 130 I HA -0.300 3.869 4.170 -0.002 0.000 0.241 130 I C 2.393 178.666 176.117 0.259 0.000 1.070 130 I CA 2.014 63.352 61.300 0.062 0.000 1.327 130 I CB -0.489 37.432 38.000 -0.131 0.000 1.034 130 I HN 0.217 nan 8.210 nan 0.000 0.405 131 F N 0.951 121.076 119.950 0.292 0.000 2.134 131 F HA -0.212 4.314 4.527 -0.002 0.000 0.299 131 F C 2.558 178.592 175.800 0.390 0.000 1.097 131 F CA 1.533 59.723 58.000 0.318 0.000 1.264 131 F CB -0.817 38.136 39.000 -0.077 0.000 1.001 131 F HN -0.004 nan 8.300 nan 0.000 0.479 132 K N 0.390 120.986 120.400 0.327 0.000 2.026 132 K HA -0.178 4.141 4.320 -0.002 0.000 0.208 132 K C 1.949 178.665 176.600 0.194 0.000 1.048 132 K CA 1.599 58.010 56.287 0.205 0.000 0.929 132 K CB -0.083 32.508 32.500 0.152 0.000 0.713 132 K HN 0.073 nan 8.250 nan 0.000 0.439 133 E N -0.177 120.126 120.200 0.172 0.000 2.204 133 E HA -0.127 4.222 4.350 -0.002 0.000 0.195 133 E C 1.988 178.574 176.600 -0.024 0.000 0.990 133 E CA 1.223 57.666 56.400 0.071 0.000 0.821 133 E CB -0.243 29.491 29.700 0.057 0.000 0.750 133 E HN 0.582 nan 8.360 nan 0.000 0.477 134 G N 1.050 109.871 108.800 0.035 0.000 2.421 134 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.217 134 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.217 134 G C 1.484 175.996 174.900 -0.645 0.000 1.143 134 G CA 0.580 45.281 45.100 -0.665 0.000 0.784 134 G HN 0.273 nan 8.290 nan 0.000 0.541 135 N N -0.161 118.534 118.700 -0.007 0.000 2.062 135 N HA -0.066 4.673 4.740 -0.002 0.000 0.191 135 N C 1.274 176.759 175.510 -0.042 0.000 1.042 135 N CA 0.525 53.611 53.050 0.059 0.000 0.845 135 N CB -0.140 38.450 38.487 0.173 0.000 1.024 135 N HN 0.065 nan 8.380 nan 0.000 0.424 136 L N 1.103 122.313 121.223 -0.022 0.000 2.834 136 L HA -0.016 4.323 4.340 -0.002 0.000 0.252 136 L C 0.204 177.029 176.870 -0.076 0.000 1.152 136 L CA 1.295 56.116 54.840 -0.031 0.000 0.898 136 L CB -1.129 40.927 42.059 -0.005 0.000 1.078 136 L HN 0.210 nan 8.230 nan 0.000 0.439 137 N N -1.311 117.305 118.700 -0.140 0.000 2.036 137 N HA 0.232 4.971 4.740 -0.002 0.000 0.228 137 N C 1.090 176.489 175.510 -0.184 0.000 1.368 137 N CA 0.575 53.528 53.050 -0.163 0.000 0.846 137 N CB 0.889 39.249 38.487 -0.212 0.000 1.145 137 N HN 0.113 nan 8.380 nan 0.000 0.502 138 G N 1.150 109.843 108.800 -0.179 0.000 2.225 138 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.267 138 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.267 138 G C 0.683 175.467 174.900 -0.194 0.000 1.024 138 G CA 0.709 45.725 45.100 -0.139 0.000 0.784 138 G HN 0.456 nan 8.290 nan 0.000 0.507 139 E N -1.909 118.035 120.200 -0.425 0.000 2.299 139 E HA 0.178 4.527 4.350 -0.002 0.000 0.193 139 E C 1.002 177.499 176.600 -0.173 0.000 0.998 139 E CA 1.203 57.321 56.400 -0.469 0.000 0.851 139 E CB 0.161 29.248 29.700 -1.021 0.000 0.795 139 E HN 0.937 nan 8.360 nan 0.000 0.492 140 W N -1.355 119.957 121.300 0.019 0.000 2.791 140 W HA 0.444 5.103 4.660 -0.002 0.000 0.419 140 W C -1.295 175.218 176.519 -0.011 0.000 1.082 140 W CA -1.058 56.287 57.345 -0.000 0.000 1.154 140 W CB 0.486 29.948 29.460 0.004 0.000 1.472 140 W HN -0.317 nan 8.180 nan 0.000 0.584 141 S N 1.043 116.944 115.700 0.336 0.000 2.775 141 S HA 0.708 5.177 4.470 -0.002 0.000 0.277 141 S C -1.524 173.129 174.600 0.088 0.000 1.156 141 S CA -0.500 57.812 58.200 0.186 0.000 1.081 141 S CB -0.258 62.993 63.200 0.084 0.000 1.054 141 S HN 0.473 nan 8.310 nan 0.000 0.482 142 I N 5.432 126.046 120.570 0.074 0.000 2.418 142 I HA 0.349 4.518 4.170 -0.002 0.000 0.287 142 I C 0.991 177.075 176.117 -0.053 0.000 1.008 142 I CA -0.715 60.537 61.300 -0.080 0.000 1.104 142 I CB 1.924 39.776 38.000 -0.246 0.000 1.264 142 I HN 0.805 nan 8.210 nan 0.000 0.438 143 N N 3.532 122.192 118.700 -0.067 0.000 2.415 143 N HA -0.071 4.668 4.740 -0.002 0.000 0.176 143 N C -0.061 175.415 175.510 -0.057 0.000 1.042 143 N CA 0.026 53.050 53.050 -0.044 0.000 0.902 143 N CB 0.207 38.673 38.487 -0.036 0.000 0.986 143 N HN 0.587 nan 8.380 nan 0.000 0.447 144 D N 1.199 121.541 120.400 -0.098 0.000 3.088 144 D HA 0.118 4.757 4.640 -0.002 0.000 0.310 144 D C 0.999 177.213 176.300 -0.143 0.000 1.351 144 D CA -0.590 53.352 54.000 -0.096 0.000 0.921 144 D CB 0.770 41.512 40.800 -0.096 0.000 1.045 144 D HN -0.034 nan 8.370 nan 0.000 0.504 145 V N 1.360 121.189 119.914 -0.142 0.000 2.231 145 V HA -0.349 3.769 4.120 -0.002 0.000 0.248 145 V C 2.271 178.284 176.094 -0.134 0.000 1.054 145 V CA 1.817 63.990 62.300 -0.212 0.000 1.015 145 V CB -0.503 31.162 31.823 -0.262 0.000 0.638 145 V HN 0.456 nan 8.190 nan 0.000 0.444 146 N N 0.424 119.120 118.700 -0.006 0.000 2.060 146 N HA -0.245 4.494 4.740 -0.002 0.000 0.195 146 N C 1.890 177.429 175.510 0.049 0.000 1.028 146 N CA 1.990 55.115 53.050 0.125 0.000 0.861 146 N CB -0.462 38.111 38.487 0.144 0.000 1.029 146 N HN 0.543 nan 8.380 nan 0.000 0.428 147 A N 1.239 124.052 122.820 -0.011 0.000 1.845 147 A HA -0.091 4.228 4.320 -0.002 0.000 0.215 147 A C 2.639 180.190 177.584 -0.055 0.000 1.195 147 A CA 1.559 53.579 52.037 -0.029 0.000 0.616 147 A CB -0.973 17.997 19.000 -0.051 0.000 0.832 147 A HN 0.113 nan 8.150 nan 0.000 0.443 148 V N 0.211 120.032 119.914 -0.154 0.000 2.392 148 V HA -0.258 3.861 4.120 -0.002 0.000 0.249 148 V C 2.820 178.854 176.094 -0.100 0.000 1.059 148 V CA 2.383 64.548 62.300 -0.225 0.000 1.051 148 V CB -0.845 30.602 31.823 -0.628 0.000 0.658 148 V HN 0.583 nan 8.190 nan 0.000 0.455 149 S N -0.505 115.186 115.700 -0.013 0.000 2.359 149 S HA -0.235 4.234 4.470 -0.002 0.000 0.224 149 S C 1.963 176.575 174.600 0.019 0.000 1.035 149 S CA 1.632 59.934 58.200 0.170 0.000 1.018 149 S CB -0.278 63.090 63.200 0.279 0.000 0.876 149 S HN 0.620 nan 8.310 nan 0.000 0.448 150 K N 0.759 121.179 120.400 0.033 0.000 2.057 150 K HA 0.023 4.342 4.320 -0.002 0.000 0.207 150 K C 2.015 178.608 176.600 -0.012 0.000 1.049 150 K CA 1.139 57.439 56.287 0.021 0.000 0.931 150 K CB -0.341 32.185 32.500 0.043 0.000 0.714 150 K HN 0.337 nan 8.250 nan 0.000 0.440 151 I N 1.123 121.699 120.570 0.009 0.000 2.179 151 I HA -0.285 3.884 4.170 -0.002 0.000 0.242 151 I C 2.588 178.700 176.117 -0.009 0.000 1.088 151 I CA 1.097 62.430 61.300 0.056 0.000 1.357 151 I CB -0.479 37.608 38.000 0.146 0.000 1.051 151 I HN 0.154 nan 8.210 nan 0.000 0.409 152 A N 0.981 123.713 122.820 -0.148 0.000 1.851 152 A HA -0.234 4.085 4.320 -0.002 0.000 0.216 152 A C 2.580 179.821 177.584 -0.570 0.000 1.195 152 A CA 2.224 53.973 52.037 -0.480 0.000 0.622 152 A CB -1.107 17.539 19.000 -0.590 0.000 0.831 152 A HN 0.434 nan 8.150 nan 0.000 0.444 153 A N 0.174 122.554 122.820 -0.733 0.000 1.873 153 A HA -0.262 4.057 4.320 -0.002 0.000 0.218 153 A C 1.963 179.516 177.584 -0.051 0.000 1.193 153 A CA 1.987 53.806 52.037 -0.365 0.000 0.629 153 A CB -0.796 18.114 19.000 -0.150 0.000 0.826 153 A HN 0.606 nan 8.150 nan 0.000 0.447 154 N N 0.048 118.723 118.700 -0.041 0.000 2.244 154 N HA -0.065 4.674 4.740 -0.002 0.000 0.183 154 N C 1.878 177.369 175.510 -0.032 0.000 1.016 154 N CA 1.349 54.403 53.050 0.005 0.000 0.866 154 N CB -0.431 38.077 38.487 0.035 0.000 0.980 154 N HN 0.513 nan 8.380 nan 0.000 0.430 155 A N 0.875 123.644 122.820 -0.085 0.000 1.872 155 A HA -0.031 4.288 4.320 -0.002 0.000 0.214 155 A C 2.544 179.918 177.584 -0.349 0.000 1.187 155 A CA 0.955 52.892 52.037 -0.167 0.000 0.614 155 A CB -0.755 18.177 19.000 -0.114 0.000 0.826 155 A HN 0.065 nan 8.150 nan 0.000 0.442 156 V N 1.132 120.832 119.914 -0.357 0.000 2.287 156 V HA -0.287 3.832 4.120 -0.002 0.000 0.248 156 V C 2.439 178.422 176.094 -0.186 0.000 1.053 156 V CA 2.189 64.297 62.300 -0.319 0.000 1.027 156 V CB -0.917 30.852 31.823 -0.091 0.000 0.646 156 V HN 0.612 nan 8.190 nan 0.000 0.447 157 N N 0.388 119.028 118.700 -0.099 0.000 2.205 157 N HA -0.155 4.584 4.740 -0.002 0.000 0.186 157 N C 1.853 177.270 175.510 -0.154 0.000 1.015 157 N CA 1.664 54.637 53.050 -0.128 0.000 0.862 157 N CB -0.251 38.178 38.487 -0.097 0.000 0.986 157 N HN 0.559 nan 8.380 nan 0.000 0.429 158 G N 0.857 109.618 108.800 -0.066 0.000 2.408 158 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.217 158 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.217 158 G C 1.729 176.679 174.900 0.084 0.000 1.150 158 G CA 0.235 45.403 45.100 0.113 0.000 0.776 158 G HN 0.261 nan 8.290 nan 0.000 0.542 159 I N 0.312 120.836 120.570 -0.075 0.000 2.202 159 I HA -0.127 4.042 4.170 -0.002 0.000 0.242 159 I C 2.752 178.824 176.117 -0.074 0.000 1.091 159 I CA 0.390 61.642 61.300 -0.080 0.000 1.368 159 I CB -0.234 37.646 38.000 -0.200 0.000 1.058 159 I HN 0.006 nan 8.210 nan 0.000 0.410 160 V N 0.592 120.427 119.914 -0.132 0.000 2.287 160 V HA -0.290 3.829 4.120 -0.002 0.000 0.248 160 V C 2.446 178.444 176.094 -0.159 0.000 1.053 160 V CA 2.583 64.794 62.300 -0.148 0.000 1.027 160 V CB -0.901 30.805 31.823 -0.194 0.000 0.646 160 V HN 0.485 nan 8.190 nan 0.000 0.447 161 T N -0.671 113.724 114.554 -0.264 0.000 2.937 161 T HA 0.026 4.375 4.350 -0.002 0.000 0.260 161 T C 1.338 175.825 174.700 -0.355 0.000 1.051 161 T CA 1.151 63.006 62.100 -0.409 0.000 1.141 161 T CB -0.250 68.137 68.868 -0.803 0.000 0.879 161 T HN 0.445 nan 8.240 nan 0.000 0.459 162 F N 1.155 121.104 119.950 -0.002 0.000 2.693 162 F HA 0.225 4.750 4.527 -0.003 0.000 0.303 162 F C 2.010 177.826 175.800 0.026 0.000 1.097 162 F CA -0.085 57.922 58.000 0.012 0.000 1.330 162 F CB 0.030 39.028 39.000 -0.005 0.000 1.067 162 F HN 0.038 nan 8.300 nan 0.000 0.565 163 T N -2.477 112.169 114.554 0.153 0.000 3.014 163 T HA -0.052 4.297 4.350 -0.002 0.000 0.250 163 T C 1.733 176.507 174.700 0.123 0.000 1.060 163 T CA 0.138 62.306 62.100 0.113 0.000 1.040 163 T CB -0.315 68.588 68.868 0.057 0.000 0.971 163 T HN 0.245 nan 8.240 nan 0.000 0.497 164 H N 2.676 121.769 119.070 0.039 0.000 2.523 164 H HA -0.135 4.420 4.556 -0.001 0.000 0.291 164 H C 1.515 176.882 175.328 0.065 0.000 1.119 164 H CA 1.482 57.553 56.048 0.038 0.000 1.146 164 H CB 0.149 29.895 29.762 -0.026 0.000 1.334 164 H HN 0.486 nan 8.280 nan 0.000 0.537 165 E N 1.201 121.517 120.200 0.193 0.000 2.351 165 E HA 0.082 4.431 4.350 -0.002 0.000 0.236 165 E C -0.468 176.197 176.600 0.108 0.000 1.341 165 E CA -0.105 56.379 56.400 0.141 0.000 1.579 165 E CB -0.133 29.629 29.700 0.104 0.000 1.393 165 E HN 0.526 nan 8.360 nan 0.000 0.438 166 Q N 0.713 120.578 119.800 0.108 0.000 2.482 166 Q HA 0.223 4.562 4.340 -0.002 0.000 0.286 166 Q C -0.613 175.428 176.000 0.069 0.000 1.007 166 Q CA -1.017 54.831 55.803 0.075 0.000 0.801 166 Q CB 1.343 30.116 28.738 0.058 0.000 1.455 166 Q HN 0.331 nan 8.270 nan 0.000 0.398 167 N N 1.574 120.299 118.700 0.042 0.000 2.479 167 N HA -0.017 4.722 4.740 -0.002 0.000 0.257 167 N C 0.532 176.023 175.510 -0.031 0.000 1.232 167 N CA 0.132 53.189 53.050 0.013 0.000 0.920 167 N CB 1.074 39.564 38.487 0.005 0.000 1.105 167 N HN 0.834 nan 8.380 nan 0.000 0.444 168 I N 1.571 122.073 120.570 -0.113 0.000 2.399 168 I HA -0.338 3.831 4.170 -0.002 0.000 0.254 168 I C 0.952 177.008 176.117 -0.102 0.000 1.146 168 I CA 1.432 62.620 61.300 -0.186 0.000 1.412 168 I CB -0.139 37.629 38.000 -0.388 0.000 1.076 168 I HN 0.570 nan 8.210 nan 0.000 0.432 169 N N 0.468 119.129 118.700 -0.064 0.000 2.270 169 N HA -0.205 4.534 4.740 -0.002 0.000 0.181 169 N C 1.695 177.200 175.510 -0.009 0.000 1.016 169 N CA 0.917 53.947 53.050 -0.033 0.000 0.870 169 N CB -0.064 38.410 38.487 -0.022 0.000 0.979 169 N HN 0.325 nan 8.380 nan 0.000 0.431 170 E N 1.442 121.640 120.200 -0.003 0.000 2.028 170 E HA -0.033 4.316 4.350 -0.002 0.000 0.191 170 E C 1.676 178.288 176.600 0.020 0.000 0.988 170 E CA 1.181 57.590 56.400 0.016 0.000 0.799 170 E CB 0.080 29.793 29.700 0.021 0.000 0.755 170 E HN 0.154 nan 8.360 nan 0.000 0.447 171 R N 0.455 120.959 120.500 0.007 0.000 2.112 171 R HA -0.170 4.168 4.340 -0.002 0.000 0.242 171 R C 2.324 178.631 176.300 0.012 0.000 1.137 171 R CA 1.625 57.729 56.100 0.007 0.000 0.944 171 R CB -0.933 29.359 30.300 -0.014 0.000 0.857 171 R HN 0.316 nan 8.270 nan 0.000 0.435 172 I N 1.463 122.034 120.570 0.001 0.000 2.163 172 I HA -0.289 3.880 4.170 -0.002 0.000 0.243 172 I C 2.581 178.728 176.117 0.051 0.000 1.085 172 I CA 1.428 62.739 61.300 0.018 0.000 1.347 172 I CB -0.996 37.007 38.000 0.005 0.000 1.044 172 I HN 0.243 nan 8.210 nan 0.000 0.408 173 K N 1.151 121.579 120.400 0.047 0.000 2.032 173 K HA -0.182 4.136 4.320 -0.002 0.000 0.209 173 K C 2.264 178.919 176.600 0.092 0.000 1.048 173 K CA 1.371 57.697 56.287 0.066 0.000 0.927 173 K CB -0.112 32.418 32.500 0.050 0.000 0.712 173 K HN 0.242 nan 8.250 nan 0.000 0.441 174 L N 0.297 121.569 121.223 0.083 0.000 2.027 174 L HA -0.181 4.158 4.340 -0.002 0.000 0.206 174 L C 2.746 179.703 176.870 0.144 0.000 1.074 174 L CA 1.062 55.965 54.840 0.105 0.000 0.745 174 L CB -0.416 41.691 42.059 0.079 0.000 0.898 174 L HN 0.352 nan 8.230 nan 0.000 0.433 175 M N 0.454 120.123 119.600 0.113 0.000 2.065 175 M HA -0.232 4.247 4.480 -0.002 0.000 0.259 175 M C 1.971 178.405 176.300 0.223 0.000 1.069 175 M CA 1.840 57.223 55.300 0.139 0.000 1.110 175 M CB -0.676 31.964 32.600 0.065 0.000 1.328 175 M HN 0.120 nan 8.290 nan 0.000 0.405 176 N N 0.095 118.918 118.700 0.205 0.000 2.205 176 N HA -0.189 4.550 4.740 -0.002 0.000 0.186 176 N C 1.681 177.384 175.510 0.322 0.000 1.015 176 N CA 1.330 54.560 53.050 0.301 0.000 0.862 176 N CB -0.348 38.281 38.487 0.237 0.000 0.986 176 N HN 0.328 nan 8.380 nan 0.000 0.429 177 K N 0.842 121.387 120.400 0.241 0.000 2.057 177 K HA -0.054 4.265 4.320 -0.002 0.000 0.206 177 K C 1.853 178.585 176.600 0.220 0.000 1.050 177 K CA 0.736 57.152 56.287 0.214 0.000 0.935 177 K CB -0.706 31.896 32.500 0.170 0.000 0.715 177 K HN 0.129 nan 8.250 nan 0.000 0.439 178 F N 0.743 120.762 119.950 0.115 0.000 2.102 178 F HA -0.120 4.407 4.527 -0.001 0.000 0.298 178 F C 1.831 177.718 175.800 0.145 0.000 1.105 178 F CA 1.755 59.826 58.000 0.119 0.000 1.239 178 F CB -0.650 38.396 39.000 0.076 0.000 0.991 178 F HN -0.015 nan 8.300 nan 0.000 0.474 179 S N 0.038 115.711 115.700 -0.044 0.000 2.419 179 S HA -0.274 4.195 4.470 -0.002 0.000 0.235 179 S C 1.948 176.393 174.600 -0.257 0.000 1.019 179 S CA 1.451 59.497 58.200 -0.256 0.000 0.982 179 S CB -0.477 62.440 63.200 -0.473 0.000 0.789 179 S HN 0.619 nan 8.310 nan 0.000 0.490 180 Q N 0.479 120.260 119.800 -0.033 0.000 2.062 180 Q HA 0.010 4.349 4.340 -0.002 0.000 0.196 180 Q C 2.100 178.126 176.000 0.043 0.000 0.967 180 Q CA 1.047 56.928 55.803 0.131 0.000 0.832 180 Q CB -0.135 28.761 28.738 0.264 0.000 0.899 180 Q HN 0.515 nan 8.270 nan 0.000 0.442 181 I N 0.174 120.742 120.570 -0.003 0.000 2.163 181 I HA -0.275 3.894 4.170 -0.002 0.000 0.243 181 I C 2.176 178.235 176.117 -0.096 0.000 1.085 181 I CA 1.147 62.429 61.300 -0.029 0.000 1.347 181 I CB -0.369 37.630 38.000 -0.002 0.000 1.044 181 I HN 0.230 nan 8.210 nan 0.000 0.408 182 F N 1.070 120.790 119.950 -0.382 0.000 2.102 182 F HA -0.238 4.288 4.527 -0.002 0.000 0.298 182 F C 2.220 177.832 175.800 -0.313 0.000 1.105 182 F CA 1.541 59.297 58.000 -0.405 0.000 1.239 182 F CB -0.154 38.444 39.000 -0.669 0.000 0.991 182 F HN -0.093 nan 8.300 nan 0.000 0.474 183 L N 0.499 121.712 121.223 -0.017 0.000 2.201 183 L HA -0.206 4.133 4.340 -0.002 0.000 0.212 183 L C 2.079 178.918 176.870 -0.052 0.000 1.105 183 L CA 1.522 56.317 54.840 -0.075 0.000 0.775 183 L CB -1.284 40.784 42.059 0.015 0.000 0.913 183 L HN 0.279 nan 8.230 nan 0.000 0.440 184 N N -0.898 117.776 118.700 -0.045 0.000 2.300 184 N HA -0.098 4.641 4.740 -0.002 0.000 0.179 184 N C 1.572 177.026 175.510 -0.093 0.000 1.016 184 N CA 0.770 53.804 53.050 -0.027 0.000 0.876 184 N CB 0.036 38.522 38.487 -0.001 0.000 0.979 184 N HN 0.383 nan 8.380 nan 0.000 0.432 185 G N 0.358 109.046 108.800 -0.188 0.000 3.061 185 G HA2 0.077 4.036 3.960 -0.002 0.000 0.208 185 G HA3 0.077 4.036 3.960 -0.002 0.000 0.208 185 G C 1.189 175.920 174.900 -0.281 0.000 1.175 185 G CA -0.079 44.878 45.100 -0.238 0.000 0.812 185 G HN 0.226 nan 8.290 nan 0.000 0.523 186 L N 0.332 121.410 121.223 -0.242 0.000 2.537 186 L HA 0.166 4.505 4.340 -0.002 0.000 0.224 186 L C 1.725 178.540 176.870 -0.092 0.000 1.065 186 L CA 0.058 54.756 54.840 -0.237 0.000 0.860 186 L CB -0.123 41.740 42.059 -0.326 0.000 1.086 186 L HN 0.212 nan 8.230 nan 0.000 0.482 187 S N 0.000 115.682 115.700 -0.030 0.000 2.498 187 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 187 S CA 0.000 58.212 58.200 0.021 0.000 1.107 187 S CB 0.000 63.225 63.200 0.042 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517