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 1jty_1_D 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 0.000 175.497 175.510 -0.022 0.000 1.280 2 N CA 0.000 53.038 53.050 -0.019 0.000 0.885 2 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 3 L N -2.220 118.979 121.223 -0.040 0.000 2.079 3 L HA -0.034 4.305 4.340 -0.001 0.000 0.210 3 L C 2.099 178.950 176.870 -0.031 0.000 1.081 3 L CA 1.564 56.390 54.840 -0.023 0.000 0.752 3 L CB -0.305 41.751 42.059 -0.004 0.000 0.896 3 L HN 0.318 nan 8.230 nan 0.000 0.433 4 K N 0.081 120.399 120.400 -0.138 0.000 2.186 4 K HA -0.096 4.223 4.320 -0.001 0.000 0.202 4 K C 1.500 178.177 176.600 0.129 0.000 1.052 4 K CA 1.123 57.397 56.287 -0.022 0.000 0.965 4 K CB -0.019 32.306 32.500 -0.292 0.000 0.746 4 K HN 0.361 nan 8.250 nan 0.000 0.457 5 D N 1.205 121.630 120.400 0.042 0.000 2.224 5 D HA -0.140 4.499 4.640 -0.001 0.000 0.205 5 D C 1.728 178.051 176.300 0.039 0.000 0.965 5 D CA 0.919 54.949 54.000 0.050 0.000 0.852 5 D CB 0.134 40.948 40.800 0.022 0.000 0.947 5 D HN 0.179 nan 8.370 nan 0.000 0.494 6 K N 1.738 122.156 120.400 0.030 0.000 1.984 6 K HA -0.090 4.230 4.320 -0.001 0.000 0.209 6 K C 2.100 178.704 176.600 0.006 0.000 1.046 6 K CA 0.829 57.126 56.287 0.016 0.000 0.934 6 K CB -0.656 31.853 32.500 0.015 0.000 0.717 6 K HN 0.039 nan 8.250 nan 0.000 0.438 7 I N 0.922 121.508 120.570 0.026 0.000 2.053 7 I HA -0.386 3.784 4.170 -0.001 0.000 0.236 7 I C 2.286 178.353 176.117 -0.083 0.000 1.038 7 I CA 1.899 63.187 61.300 -0.021 0.000 1.304 7 I CB -0.532 37.489 38.000 0.034 0.000 1.023 7 I HN 0.190 nan 8.210 nan 0.000 0.395 8 L N 0.477 121.667 121.223 -0.055 0.000 2.123 8 L HA -0.284 4.056 4.340 -0.001 0.000 0.217 8 L C 2.538 179.372 176.870 -0.061 0.000 1.081 8 L CA 1.777 56.573 54.840 -0.073 0.000 0.772 8 L CB -1.237 40.836 42.059 0.023 0.000 0.890 8 L HN 0.475 nan 8.230 nan 0.000 0.437 9 G N -1.055 107.724 108.800 -0.036 0.000 2.394 9 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.215 9 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.215 9 G C 1.556 176.418 174.900 -0.063 0.000 1.165 9 G CA 0.707 45.787 45.100 -0.033 0.000 0.784 9 G HN 0.176 nan 8.290 nan 0.000 0.535 10 V N 1.755 121.619 119.914 -0.083 0.000 2.223 10 V HA -0.133 3.987 4.120 -0.001 0.000 0.244 10 V C 3.365 179.349 176.094 -0.184 0.000 1.045 10 V CA 2.168 64.401 62.300 -0.111 0.000 1.000 10 V CB -1.111 30.647 31.823 -0.108 0.000 0.635 10 V HN 0.464 nan 8.190 nan 0.000 0.445 11 A N -0.096 122.568 122.820 -0.260 0.000 1.884 11 A HA -0.373 3.947 4.320 -0.001 0.000 0.219 11 A C 2.337 179.699 177.584 -0.369 0.000 1.197 11 A CA 2.728 54.478 52.037 -0.478 0.000 0.637 11 A CB -0.738 17.990 19.000 -0.453 0.000 0.827 11 A HN 0.554 nan 8.150 nan 0.000 0.450 12 K N -0.955 119.362 120.400 -0.138 0.000 2.218 12 K HA -0.236 4.083 4.320 -0.001 0.000 0.205 12 K C 1.847 178.440 176.600 -0.013 0.000 1.046 12 K CA 1.860 58.137 56.287 -0.018 0.000 0.933 12 K CB -0.086 32.404 32.500 -0.018 0.000 0.728 12 K HN 0.432 nan 8.250 nan 0.000 0.454 13 E N 0.495 120.658 120.200 -0.062 0.000 2.122 13 E HA 0.001 4.350 4.350 -0.001 0.000 0.190 13 E C 1.845 178.424 176.600 -0.035 0.000 0.977 13 E CA 0.625 57.001 56.400 -0.041 0.000 0.820 13 E CB 0.034 29.704 29.700 -0.050 0.000 0.770 13 E HN 0.264 nan 8.360 nan 0.000 0.462 14 L N -0.614 120.545 121.223 -0.106 0.000 2.027 14 L HA -0.096 4.244 4.340 -0.001 0.000 0.206 14 L C 2.184 179.081 176.870 0.045 0.000 1.074 14 L CA 1.155 55.935 54.840 -0.101 0.000 0.745 14 L CB -0.479 41.434 42.059 -0.244 0.000 0.898 14 L HN 0.187 nan 8.230 nan 0.000 0.433 15 F N -0.541 119.445 119.950 0.060 0.000 2.250 15 F HA -0.254 4.272 4.527 -0.001 0.000 0.301 15 F C 2.437 178.288 175.800 0.084 0.000 1.077 15 F CA 0.233 58.314 58.000 0.134 0.000 1.348 15 F CB -0.014 39.127 39.000 0.235 0.000 1.040 15 F HN 0.072 nan 8.300 nan 0.000 0.509 16 I N 0.089 120.780 120.570 0.202 0.000 2.546 16 I HA -0.183 3.987 4.170 -0.001 0.000 0.255 16 I C 0.915 177.079 176.117 0.078 0.000 1.163 16 I CA 1.769 63.127 61.300 0.096 0.000 1.457 16 I CB -0.594 37.426 38.000 0.033 0.000 1.092 16 I HN 0.121 nan 8.210 nan 0.000 0.434 17 K N 0.027 120.472 120.400 0.076 0.000 3.012 17 K HA 0.213 4.532 4.320 -0.001 0.000 0.207 17 K C 0.459 177.089 176.600 0.051 0.000 1.130 17 K CA -0.034 56.286 56.287 0.054 0.000 1.021 17 K CB 0.779 33.296 32.500 0.029 0.000 0.736 17 K HN 0.014 nan 8.250 nan 0.000 0.448 18 N N 0.126 118.877 118.700 0.085 0.000 1.983 18 N HA 0.065 4.805 4.740 -0.001 0.000 0.234 18 N C 0.197 175.768 175.510 0.101 0.000 1.339 18 N CA 1.034 54.130 53.050 0.076 0.000 0.826 18 N CB 1.825 40.354 38.487 0.071 0.000 1.156 18 N HN 0.351 nan 8.380 nan 0.000 0.468 19 G N 0.633 109.527 108.800 0.157 0.000 2.592 19 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.684 19 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.684 19 G C -0.122 174.927 174.900 0.248 0.000 1.291 19 G CA 0.011 45.207 45.100 0.160 0.000 0.891 19 G HN 0.135 nan 8.290 nan 0.000 0.544 20 Y N 0.945 121.275 120.300 0.049 0.000 2.177 20 Y HA 0.074 4.624 4.550 -0.001 0.000 0.291 20 Y C 2.606 178.539 175.900 0.054 0.000 1.117 20 Y CA 2.336 60.391 58.100 -0.075 0.000 1.114 20 Y CB -0.334 37.919 38.460 -0.344 0.000 1.017 20 Y HN 0.618 nan 8.280 nan 0.000 0.505 21 N N 0.294 118.922 118.700 -0.121 0.000 2.609 21 N HA -0.040 4.700 4.740 -0.001 0.000 0.190 21 N C 1.402 176.854 175.510 -0.096 0.000 1.157 21 N CA 0.483 53.433 53.050 -0.167 0.000 0.918 21 N CB -0.027 38.448 38.487 -0.020 0.000 0.978 21 N HN 0.390 nan 8.380 nan 0.000 0.448 22 A N 0.606 123.407 122.820 -0.031 0.000 2.140 22 A HA 0.080 4.399 4.320 -0.001 0.000 0.209 22 A C 0.976 178.566 177.584 0.010 0.000 1.181 22 A CA 0.122 52.159 52.037 0.000 0.000 0.824 22 A CB 0.151 19.166 19.000 0.026 0.000 0.879 22 A HN 0.088 nan 8.150 nan 0.000 0.480 23 T N 2.461 117.049 114.554 0.057 0.000 2.727 23 T HA 0.379 4.728 4.350 -0.001 0.000 0.295 23 T C 0.378 175.081 174.700 0.004 0.000 0.915 23 T CA 0.401 62.528 62.100 0.045 0.000 1.066 23 T CB 0.412 69.347 68.868 0.111 0.000 0.891 23 T HN 0.481 nan 8.240 nan 0.000 0.516 24 T N 0.335 114.871 114.554 -0.030 0.000 2.910 24 T HA 0.198 4.547 4.350 -0.001 0.000 0.293 24 T C 1.873 176.556 174.700 -0.029 0.000 1.015 24 T CA -0.229 61.859 62.100 -0.019 0.000 1.094 24 T CB 1.303 70.164 68.868 -0.012 0.000 0.968 24 T HN 0.590 nan 8.240 nan 0.000 0.521 25 T N 1.278 115.836 114.554 0.007 0.000 2.759 25 T HA -0.039 4.310 4.350 -0.001 0.000 0.269 25 T C 2.236 176.913 174.700 -0.038 0.000 1.042 25 T CA 1.760 63.850 62.100 -0.017 0.000 1.140 25 T CB -1.267 67.617 68.868 0.027 0.000 0.864 25 T HN 0.846 nan 8.240 nan 0.000 0.455 26 G N 0.502 109.301 108.800 -0.003 0.000 2.432 26 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.219 26 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.219 26 G C 1.498 176.383 174.900 -0.024 0.000 1.135 26 G CA 0.855 45.954 45.100 -0.002 0.000 0.767 26 G HN 0.677 nan 8.290 nan 0.000 0.550 27 E N 0.153 120.329 120.200 -0.040 0.000 2.158 27 E HA -0.010 4.339 4.350 -0.001 0.000 0.191 27 E C 2.447 179.001 176.600 -0.078 0.000 0.982 27 E CA 0.178 56.547 56.400 -0.051 0.000 0.823 27 E CB -0.104 29.564 29.700 -0.054 0.000 0.766 27 E HN 0.517 nan 8.360 nan 0.000 0.468 28 I N 0.681 121.184 120.570 -0.111 0.000 2.252 28 I HA -0.230 3.940 4.170 -0.001 0.000 0.245 28 I C 2.368 178.425 176.117 -0.100 0.000 1.102 28 I CA 0.487 61.696 61.300 -0.151 0.000 1.385 28 I CB -0.275 37.594 38.000 -0.218 0.000 1.064 28 I HN 0.006 nan 8.210 nan 0.000 0.414 29 V N 2.371 122.241 119.914 -0.073 0.000 2.220 29 V HA -0.313 3.807 4.120 -0.001 0.000 0.242 29 V C 2.489 178.569 176.094 -0.023 0.000 1.041 29 V CA 2.472 64.748 62.300 -0.040 0.000 0.990 29 V CB -0.930 30.879 31.823 -0.023 0.000 0.634 29 V HN 0.520 nan 8.190 nan 0.000 0.452 30 K N 0.353 120.742 120.400 -0.018 0.000 2.360 30 K HA -0.164 4.156 4.320 -0.001 0.000 0.201 30 K C 2.004 178.593 176.600 -0.018 0.000 1.046 30 K CA 1.579 57.859 56.287 -0.012 0.000 0.945 30 K CB -0.424 32.072 32.500 -0.007 0.000 0.750 30 K HN 0.375 nan 8.250 nan 0.000 0.464 31 L N 2.258 123.462 121.223 -0.031 0.000 2.131 31 L HA -0.049 4.291 4.340 -0.001 0.000 0.206 31 L C 2.054 178.906 176.870 -0.030 0.000 1.087 31 L CA 1.651 56.470 54.840 -0.034 0.000 0.767 31 L CB -0.212 41.816 42.059 -0.051 0.000 0.917 31 L HN 0.344 nan 8.230 nan 0.000 0.441 32 S N -1.541 114.140 115.700 -0.032 0.000 2.603 32 S HA 0.047 4.517 4.470 -0.001 0.000 0.220 32 S C 0.824 175.421 174.600 -0.004 0.000 0.967 32 S CA 0.370 58.557 58.200 -0.021 0.000 0.920 32 S CB -0.372 62.814 63.200 -0.024 0.000 0.773 32 S HN 0.460 nan 8.310 nan 0.000 0.529 33 E N 0.348 120.545 120.200 -0.005 0.000 2.257 33 E HA -0.161 4.188 4.350 -0.001 0.000 0.217 33 E C -0.182 176.426 176.600 0.014 0.000 1.248 33 E CA 0.704 57.106 56.400 0.003 0.000 0.691 33 E CB -1.611 28.091 29.700 0.003 0.000 1.185 33 E HN 0.557 nan 8.360 nan 0.000 0.377 34 S N -1.050 114.660 115.700 0.017 0.000 3.132 34 S HA 0.809 5.278 4.470 -0.001 0.000 0.322 34 S C -0.771 173.847 174.600 0.030 0.000 1.124 34 S CA 0.045 58.264 58.200 0.033 0.000 0.906 34 S CB 1.782 65.015 63.200 0.054 0.000 1.349 34 S HN 0.336 nan 8.310 nan 0.000 0.686 35 S N -0.049 115.676 115.700 0.043 0.000 2.607 35 S HA 0.469 4.939 4.470 -0.001 0.000 0.303 35 S C 0.630 175.258 174.600 0.047 0.000 1.086 35 S CA -0.526 57.700 58.200 0.044 0.000 0.995 35 S CB 1.563 64.790 63.200 0.045 0.000 1.084 35 S HN 0.719 nan 8.310 nan 0.000 0.507 36 K N 2.231 122.674 120.400 0.071 0.000 2.001 36 K HA 0.014 4.333 4.320 -0.001 0.000 0.208 36 K C 1.851 178.576 176.600 0.208 0.000 1.048 36 K CA 1.555 57.905 56.287 0.104 0.000 0.932 36 K CB -1.012 31.599 32.500 0.185 0.000 0.715 36 K HN 0.778 nan 8.250 nan 0.000 0.437 37 G N 0.618 109.583 108.800 0.275 0.000 2.471 37 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.219 37 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.219 37 G C 1.289 176.343 174.900 0.257 0.000 1.125 37 G CA 0.877 46.196 45.100 0.365 0.000 0.775 37 G HN 0.379 nan 8.290 nan 0.000 0.548 38 N N 0.257 119.032 118.700 0.126 0.000 2.135 38 N HA -0.061 4.679 4.740 -0.001 0.000 0.186 38 N C 2.119 177.696 175.510 0.113 0.000 1.027 38 N CA 1.061 54.154 53.050 0.072 0.000 0.849 38 N CB -0.302 38.228 38.487 0.071 0.000 1.002 38 N HN 0.225 nan 8.380 nan 0.000 0.425 39 L N -0.223 121.054 121.223 0.090 0.000 2.051 39 L HA -0.226 4.114 4.340 -0.001 0.000 0.214 39 L C 1.552 178.529 176.870 0.178 0.000 1.076 39 L CA 1.696 56.620 54.840 0.139 0.000 0.758 39 L CB -0.759 41.196 42.059 -0.173 0.000 0.890 39 L HN 0.272 nan 8.230 nan 0.000 0.433 40 Y N -2.050 118.392 120.300 0.237 0.000 2.333 40 Y HA -0.245 4.304 4.550 -0.001 0.000 0.290 40 Y C 2.333 178.309 175.900 0.127 0.000 1.144 40 Y CA 1.601 59.818 58.100 0.195 0.000 1.228 40 Y CB -0.989 37.553 38.460 0.138 0.000 0.985 40 Y HN 0.298 nan 8.280 nan 0.000 0.542 41 Y N 0.012 120.320 120.300 0.012 0.000 2.224 41 Y HA -0.237 4.313 4.550 -0.001 0.000 0.289 41 Y C 2.087 177.796 175.900 -0.318 0.000 1.146 41 Y CA 1.752 59.731 58.100 -0.202 0.000 1.182 41 Y CB -0.277 37.946 38.460 -0.394 0.000 0.983 41 Y HN 0.196 nan 8.280 nan 0.000 0.524 42 H N -2.262 116.739 119.070 -0.114 0.000 2.595 42 H HA 0.224 4.780 4.556 -0.001 0.000 0.265 42 H C -0.760 174.015 175.328 -0.922 0.000 0.953 42 H CA 0.327 56.008 56.048 -0.612 0.000 1.197 42 H CB 0.186 29.463 29.762 -0.808 0.000 1.438 42 H HN 0.133 nan 8.280 nan 0.000 0.531 43 F N 0.119 120.146 119.950 0.127 0.000 2.607 43 F HA 0.304 4.830 4.527 -0.001 0.000 0.322 43 F C 1.031 176.922 175.800 0.151 0.000 1.176 43 F CA -1.106 56.962 58.000 0.114 0.000 0.977 43 F CB 1.675 40.739 39.000 0.107 0.000 1.242 43 F HN -0.356 nan 8.300 nan 0.000 0.465 44 K N 0.153 120.726 120.400 0.289 0.000 1.990 44 K HA -0.150 4.169 4.320 -0.001 0.000 0.225 44 K C 0.993 177.841 176.600 0.413 0.000 1.053 44 K CA 2.171 58.620 56.287 0.271 0.000 0.982 44 K CB -0.195 32.416 32.500 0.185 0.000 0.734 44 K HN 0.679 nan 8.250 nan 0.000 0.448 45 T N -1.603 113.171 114.554 0.367 0.000 2.883 45 T HA 0.198 4.548 4.350 -0.001 0.000 0.284 45 T C 0.655 175.560 174.700 0.342 0.000 1.041 45 T CA -0.842 61.508 62.100 0.415 0.000 1.007 45 T CB 1.649 70.704 68.868 0.311 0.000 1.220 45 T HN 0.103 nan 8.240 nan 0.000 0.552 46 K N -0.092 120.519 120.400 0.352 0.000 2.097 46 K HA -0.119 4.201 4.320 -0.001 0.000 0.206 46 K C 1.878 178.739 176.600 0.435 0.000 1.049 46 K CA 2.221 58.705 56.287 0.328 0.000 0.933 46 K CB -0.094 32.602 32.500 0.325 0.000 0.717 46 K HN 0.756 nan 8.250 nan 0.000 0.442 47 E N 0.047 120.510 120.200 0.439 0.000 2.204 47 E HA -0.164 4.186 4.350 -0.001 0.000 0.194 47 E C 1.719 178.502 176.600 0.305 0.000 0.989 47 E CA 1.130 57.804 56.400 0.456 0.000 0.824 47 E CB -0.349 29.537 29.700 0.311 0.000 0.756 47 E HN 0.296 nan 8.360 nan 0.000 0.477 48 N N 0.617 119.473 118.700 0.260 0.000 2.080 48 N HA -0.162 4.577 4.740 -0.001 0.000 0.189 48 N C 1.959 177.595 175.510 0.210 0.000 1.036 48 N CA 1.177 54.356 53.050 0.214 0.000 0.846 48 N CB -0.058 38.572 38.487 0.239 0.000 1.015 48 N HN 0.221 nan 8.380 nan 0.000 0.423 49 L N 1.096 122.440 121.223 0.202 0.000 1.978 49 L HA -0.206 4.133 4.340 -0.001 0.000 0.218 49 L C 2.163 179.094 176.870 0.101 0.000 1.075 49 L CA 1.845 56.696 54.840 0.018 0.000 0.767 49 L CB -1.472 40.488 42.059 -0.165 0.000 0.890 49 L HN 0.232 nan 8.230 nan 0.000 0.434 50 F N -0.601 119.383 119.950 0.056 0.000 2.161 50 F HA -0.242 4.285 4.527 -0.001 0.000 0.300 50 F C 2.117 177.758 175.800 -0.265 0.000 1.089 50 F CA 1.836 59.772 58.000 -0.107 0.000 1.282 50 F CB -0.218 38.549 39.000 -0.388 0.000 1.010 50 F HN 0.131 nan 8.300 nan 0.000 0.485 51 L N -0.193 121.034 121.223 0.006 0.000 2.056 51 L HA -0.202 4.137 4.340 -0.001 0.000 0.207 51 L C 2.420 179.255 176.870 -0.058 0.000 1.078 51 L CA 1.574 56.377 54.840 -0.063 0.000 0.749 51 L CB -0.694 41.378 42.059 0.022 0.000 0.901 51 L HN 0.168 nan 8.230 nan 0.000 0.433 52 E N 0.237 120.444 120.200 0.012 0.000 2.051 52 E HA -0.220 4.129 4.350 -0.001 0.000 0.192 52 E C 2.273 178.854 176.600 -0.033 0.000 0.991 52 E CA 1.291 57.714 56.400 0.038 0.000 0.799 52 E CB -0.107 29.683 29.700 0.151 0.000 0.748 52 E HN 0.466 nan 8.360 nan 0.000 0.449 53 I N 1.043 121.554 120.570 -0.098 0.000 2.099 53 I HA -0.287 3.883 4.170 -0.001 0.000 0.239 53 I C 2.579 178.562 176.117 -0.222 0.000 1.066 53 I CA 0.771 61.979 61.300 -0.153 0.000 1.324 53 I CB -0.325 37.548 38.000 -0.212 0.000 1.037 53 I HN 0.148 nan 8.210 nan 0.000 0.401 54 L N 1.133 122.097 121.223 -0.431 0.000 2.263 54 L HA -0.245 4.095 4.340 -0.001 0.000 0.216 54 L C 1.970 178.763 176.870 -0.127 0.000 1.111 54 L CA 1.813 56.415 54.840 -0.396 0.000 0.773 54 L CB -1.106 40.620 42.059 -0.555 0.000 0.906 54 L HN 0.310 nan 8.230 nan 0.000 0.439 55 N N -0.088 118.559 118.700 -0.089 0.000 2.182 55 N HA -0.108 4.632 4.740 -0.001 0.000 0.186 55 N C 1.919 177.433 175.510 0.007 0.000 1.036 55 N CA 1.637 54.677 53.050 -0.016 0.000 0.850 55 N CB -0.033 38.451 38.487 -0.005 0.000 1.010 55 N HN 0.457 nan 8.380 nan 0.000 0.432 56 I N 1.678 122.247 120.570 -0.003 0.000 2.248 56 I HA -0.239 3.931 4.170 -0.001 0.000 0.248 56 I C 2.233 178.359 176.117 0.014 0.000 1.107 56 I CA 0.980 62.282 61.300 0.003 0.000 1.373 56 I CB -0.302 37.704 38.000 0.010 0.000 1.055 56 I HN 0.157 nan 8.210 nan 0.000 0.418 57 E N 0.871 121.101 120.200 0.050 0.000 2.021 57 E HA -0.235 4.114 4.350 -0.001 0.000 0.200 57 E C 2.084 178.795 176.600 0.186 0.000 1.015 57 E CA 1.235 57.726 56.400 0.150 0.000 0.824 57 E CB -0.464 29.321 29.700 0.142 0.000 0.762 57 E HN 0.385 nan 8.360 nan 0.000 0.454 58 E N 0.706 121.013 120.200 0.178 0.000 2.086 58 E HA -0.203 4.147 4.350 -0.001 0.000 0.200 58 E C 2.098 178.781 176.600 0.138 0.000 1.012 58 E CA 1.291 57.786 56.400 0.159 0.000 0.812 58 E CB -0.500 29.252 29.700 0.086 0.000 0.743 58 E HN 0.175 nan 8.360 nan 0.000 0.453 59 S N 0.631 116.368 115.700 0.061 0.000 2.378 59 S HA -0.228 4.241 4.470 -0.001 0.000 0.221 59 S C 1.843 176.427 174.600 -0.026 0.000 1.037 59 S CA 2.031 60.239 58.200 0.014 0.000 1.069 59 S CB -0.114 63.078 63.200 -0.013 0.000 1.006 59 S HN 0.203 nan 8.310 nan 0.000 0.423 60 K N 0.030 120.347 120.400 -0.138 0.000 2.089 60 K HA -0.201 4.118 4.320 -0.001 0.000 0.210 60 K C 2.071 178.556 176.600 -0.191 0.000 1.048 60 K CA 1.817 57.867 56.287 -0.395 0.000 0.926 60 K CB -0.525 31.331 32.500 -1.074 0.000 0.714 60 K HN 0.771 nan 8.250 nan 0.000 0.448 61 W N 2.010 123.240 121.300 -0.116 0.000 2.388 61 W HA -0.218 4.442 4.660 -0.000 0.000 0.294 61 W C 1.816 178.445 176.519 0.183 0.000 1.212 61 W CA 1.000 58.438 57.345 0.156 0.000 1.271 61 W CB 0.034 29.643 29.460 0.248 0.000 1.126 61 W HN 0.216 nan 8.180 nan 0.000 0.535 62 Q N 0.443 120.244 119.800 0.002 0.000 2.119 62 Q HA -0.272 4.068 4.340 -0.001 0.000 0.201 62 Q C 2.305 178.247 176.000 -0.097 0.000 0.972 62 Q CA 2.103 57.849 55.803 -0.096 0.000 0.847 62 Q CB -0.238 28.500 28.738 0.001 0.000 0.903 62 Q HN 0.417 nan 8.270 nan 0.000 0.433 63 E N -0.072 120.085 120.200 -0.071 0.000 2.051 63 E HA -0.232 4.118 4.350 -0.001 0.000 0.189 63 E C 2.010 178.571 176.600 -0.064 0.000 0.979 63 E CA 0.746 57.102 56.400 -0.073 0.000 0.803 63 E CB -0.001 29.661 29.700 -0.063 0.000 0.761 63 E HN 0.311 nan 8.360 nan 0.000 0.451 64 Q N 0.322 120.117 119.800 -0.008 0.000 2.077 64 Q HA -0.216 4.123 4.340 -0.001 0.000 0.206 64 Q C 1.975 177.987 176.000 0.019 0.000 0.989 64 Q CA 1.934 57.782 55.803 0.076 0.000 0.853 64 Q CB -0.457 28.457 28.738 0.292 0.000 0.907 64 Q HN 0.622 nan 8.270 nan 0.000 0.418 65 W N 1.499 122.564 121.300 -0.391 0.000 2.467 65 W HA -0.178 4.481 4.660 -0.000 0.000 0.275 65 W C 1.756 178.140 176.519 -0.225 0.000 1.239 65 W CA 1.156 58.237 57.345 -0.440 0.000 1.266 65 W CB 0.084 29.073 29.460 -0.786 0.000 1.112 65 W HN 0.096 nan 8.180 nan 0.000 0.576 66 K N 1.983 122.164 120.400 -0.365 0.000 1.965 66 K HA -0.273 4.046 4.320 -0.001 0.000 0.220 66 K C 2.141 178.505 176.600 -0.393 0.000 1.046 66 K CA 3.295 59.318 56.287 -0.440 0.000 0.974 66 K CB -1.109 31.251 32.500 -0.232 0.000 0.738 66 K HN 0.183 nan 8.250 nan 0.000 0.444 67 K N 0.468 120.739 120.400 -0.216 0.000 2.113 67 K HA -0.172 4.148 4.320 -0.001 0.000 0.208 67 K C 1.371 177.883 176.600 -0.147 0.000 1.047 67 K CA 1.852 58.049 56.287 -0.151 0.000 0.928 67 K CB -0.390 32.065 32.500 -0.075 0.000 0.716 67 K HN 0.366 nan 8.250 nan 0.000 0.446 68 E N 1.295 121.424 120.200 -0.117 0.000 2.365 68 E HA -0.080 4.269 4.350 -0.001 0.000 0.188 68 E C 1.506 178.038 176.600 -0.113 0.000 1.102 68 E CA 0.120 56.503 56.400 -0.029 0.000 0.927 68 E CB 0.137 29.912 29.700 0.124 0.000 1.073 68 E HN 0.547 nan 8.360 nan 0.000 0.467 69 Q N -0.328 119.221 119.800 -0.418 0.000 2.317 69 Q HA 0.094 4.433 4.340 -0.001 0.000 0.220 69 Q C 1.768 177.601 176.000 -0.279 0.000 0.873 69 Q CA -0.037 55.401 55.803 -0.607 0.000 0.936 69 Q CB 0.105 28.030 28.738 -1.355 0.000 1.105 69 Q HN 0.213 nan 8.270 nan 0.000 0.520 70 I N 2.199 122.646 120.570 -0.204 0.000 2.074 70 I HA -0.350 3.819 4.170 -0.001 0.000 0.238 70 I C 1.631 177.708 176.117 -0.066 0.000 1.037 70 I CA 1.741 62.968 61.300 -0.121 0.000 1.301 70 I CB -0.319 37.630 38.000 -0.084 0.000 1.016 70 I HN 0.263 nan 8.210 nan 0.000 0.400 71 K N 1.050 121.429 120.400 -0.034 0.000 2.641 71 K HA -0.065 4.254 4.320 -0.001 0.000 0.195 71 K C 0.150 176.769 176.600 0.032 0.000 1.041 71 K CA 0.488 56.779 56.287 0.007 0.000 0.937 71 K CB -0.482 32.035 32.500 0.029 0.000 0.779 71 K HN 0.351 nan 8.250 nan 0.000 0.492 72 A N 1.314 124.151 122.820 0.028 0.000 2.414 72 A HA 0.226 4.546 4.320 -0.001 0.000 0.286 72 A C 0.631 178.238 177.584 0.038 0.000 1.073 72 A CA -0.956 51.120 52.037 0.065 0.000 0.727 72 A CB 1.091 20.180 19.000 0.148 0.000 1.215 72 A HN 0.163 nan 8.150 nan 0.000 0.430 73 K N 1.343 121.760 120.400 0.029 0.000 1.992 73 K HA 0.020 4.339 4.320 -0.001 0.000 0.210 73 K C 0.813 177.420 176.600 0.012 0.000 1.036 73 K CA 1.441 57.732 56.287 0.007 0.000 0.946 73 K CB -0.998 31.500 32.500 -0.003 0.000 0.742 73 K HN 0.658 nan 8.250 nan 0.000 0.442 74 T N 0.328 114.895 114.554 0.022 0.000 2.916 74 T HA 0.074 4.424 4.350 -0.001 0.000 0.303 74 T C 0.395 175.133 174.700 0.064 0.000 1.025 74 T CA -0.224 61.881 62.100 0.010 0.000 1.142 74 T CB 0.777 69.656 68.868 0.018 0.000 0.947 74 T HN 0.235 nan 8.240 nan 0.000 0.544 75 N N 0.985 119.691 118.700 0.009 0.000 2.364 75 N HA -0.089 4.651 4.740 -0.001 0.000 0.183 75 N C 1.935 177.639 175.510 0.323 0.000 1.022 75 N CA 0.365 53.487 53.050 0.120 0.000 0.883 75 N CB -0.181 38.309 38.487 0.004 0.000 0.965 75 N HN 0.540 nan 8.380 nan 0.000 0.438 76 R N 1.487 122.152 120.500 0.275 0.000 2.096 76 R HA -0.114 4.226 4.340 -0.001 0.000 0.235 76 R C 1.281 177.891 176.300 0.517 0.000 1.127 76 R CA 1.418 57.801 56.100 0.471 0.000 0.968 76 R CB -0.033 30.475 30.300 0.347 0.000 0.861 76 R HN 0.411 nan 8.270 nan 0.000 0.440 77 E N 0.220 120.638 120.200 0.363 0.000 2.028 77 E HA -0.133 4.217 4.350 -0.001 0.000 0.191 77 E C 2.056 178.892 176.600 0.393 0.000 0.988 77 E CA 1.014 57.621 56.400 0.345 0.000 0.799 77 E CB 0.015 29.831 29.700 0.192 0.000 0.755 77 E HN 0.198 nan 8.360 nan 0.000 0.447 78 K N 0.288 120.903 120.400 0.359 0.000 2.189 78 K HA -0.218 4.102 4.320 -0.001 0.000 0.207 78 K C 2.001 178.838 176.600 0.395 0.000 1.046 78 K CA 1.071 57.629 56.287 0.452 0.000 0.928 78 K CB -0.361 32.387 32.500 0.414 0.000 0.720 78 K HN 0.129 nan 8.250 nan 0.000 0.458 79 F N 0.687 120.757 119.950 0.201 0.000 2.060 79 F HA -0.196 4.330 4.527 -0.001 0.000 0.295 79 F C 2.173 178.045 175.800 0.119 0.000 1.120 79 F CA 1.224 59.269 58.000 0.076 0.000 1.205 79 F CB -0.733 38.282 39.000 0.024 0.000 0.986 79 F HN -0.078 nan 8.300 nan 0.000 0.470 80 Y N -0.164 120.274 120.300 0.230 0.000 2.181 80 Y HA -0.285 4.265 4.550 -0.001 0.000 0.284 80 Y C 2.293 178.209 175.900 0.027 0.000 1.179 80 Y CA 1.904 60.071 58.100 0.112 0.000 1.179 80 Y CB -0.769 37.793 38.460 0.169 0.000 0.973 80 Y HN 0.206 nan 8.280 nan 0.000 0.519 81 L N -1.402 119.962 121.223 0.235 0.000 2.023 81 L HA -0.171 4.168 4.340 -0.001 0.000 0.205 81 L C 2.218 179.057 176.870 -0.051 0.000 1.073 81 L CA 1.575 56.508 54.840 0.156 0.000 0.745 81 L CB -1.150 41.088 42.059 0.299 0.000 0.900 81 L HN 0.284 nan 8.230 nan 0.000 0.435 82 Y N 0.845 120.895 120.300 -0.417 0.000 2.114 82 Y HA -0.351 4.199 4.550 -0.001 0.000 0.282 82 Y C 2.300 177.967 175.900 -0.389 0.000 1.165 82 Y CA 2.465 60.071 58.100 -0.824 0.000 1.148 82 Y CB -0.610 37.133 38.460 -1.195 0.000 0.972 82 Y HN 0.416 nan 8.280 nan 0.000 0.504 83 N N -0.295 118.252 118.700 -0.254 0.000 2.205 83 N HA -0.195 4.544 4.740 -0.001 0.000 0.186 83 N C 1.606 176.992 175.510 -0.207 0.000 1.015 83 N CA 1.309 54.236 53.050 -0.204 0.000 0.862 83 N CB -0.162 38.199 38.487 -0.210 0.000 0.986 83 N HN 0.567 nan 8.380 nan 0.000 0.429 84 E N 0.677 120.792 120.200 -0.142 0.000 2.076 84 E HA -0.022 4.328 4.350 -0.001 0.000 0.190 84 E C 1.951 178.469 176.600 -0.137 0.000 0.979 84 E CA 0.502 56.849 56.400 -0.089 0.000 0.807 84 E CB 0.098 29.803 29.700 0.008 0.000 0.761 84 E HN 0.330 nan 8.360 nan 0.000 0.454 85 L N 0.774 121.916 121.223 -0.135 0.000 2.141 85 L HA -0.144 4.196 4.340 -0.001 0.000 0.209 85 L C 2.418 179.105 176.870 -0.306 0.000 1.094 85 L CA 0.653 55.457 54.840 -0.059 0.000 0.763 85 L CB -0.421 41.747 42.059 0.181 0.000 0.908 85 L HN 0.070 nan 8.230 nan 0.000 0.437 86 S N 0.468 115.806 115.700 -0.602 0.000 2.387 86 S HA -0.183 4.287 4.470 -0.001 0.000 0.230 86 S C 1.998 176.050 174.600 -0.914 0.000 1.035 86 S CA 1.319 58.786 58.200 -1.221 0.000 1.014 86 S CB -0.325 62.127 63.200 -1.247 0.000 0.836 86 S HN 0.327 nan 8.310 nan 0.000 0.466 87 L N 0.852 121.771 121.223 -0.505 0.000 2.141 87 L HA -0.070 4.269 4.340 -0.001 0.000 0.209 87 L C 2.496 179.213 176.870 -0.255 0.000 1.094 87 L CA 1.522 56.169 54.840 -0.322 0.000 0.763 87 L CB -0.395 41.548 42.059 -0.193 0.000 0.908 87 L HN 0.484 nan 8.230 nan 0.000 0.437 88 T N -5.465 108.953 114.554 -0.228 0.000 3.084 88 T HA 0.048 4.398 4.350 -0.001 0.000 0.270 88 T C 0.735 175.345 174.700 -0.150 0.000 1.008 88 T CA -0.069 61.939 62.100 -0.153 0.000 0.900 88 T CB -0.056 68.761 68.868 -0.085 0.000 1.084 88 T HN 0.070 nan 8.240 nan 0.000 0.538 89 T N 1.868 116.286 114.554 -0.227 0.000 2.813 89 T HA 0.173 4.523 4.350 -0.001 0.000 0.297 89 T C 0.994 175.570 174.700 -0.207 0.000 1.036 89 T CA 0.061 62.066 62.100 -0.158 0.000 1.044 89 T CB 0.960 69.667 68.868 -0.269 0.000 0.993 89 T HN 0.586 nan 8.240 nan 0.000 0.535 90 E N 0.402 120.437 120.200 -0.276 0.000 2.498 90 E HA 0.169 4.519 4.350 -0.001 0.000 0.203 90 E C -0.632 175.667 176.600 -0.502 0.000 1.013 90 E CA -0.185 55.961 56.400 -0.423 0.000 0.927 90 E CB 0.136 29.508 29.700 -0.546 0.000 1.012 90 E HN 0.637 nan 8.360 nan 0.000 0.482 91 Y N -0.430 119.899 120.300 0.047 0.000 2.446 91 Y HA 0.244 4.793 4.550 -0.000 0.000 0.338 91 Y C 0.533 176.489 175.900 0.094 0.000 1.055 91 Y CA -1.170 56.989 58.100 0.099 0.000 1.101 91 Y CB 0.832 39.435 38.460 0.238 0.000 1.221 91 Y HN -0.014 nan 8.280 nan 0.000 0.460 92 Y N 0.510 120.852 120.300 0.070 0.000 2.720 92 Y HA -0.601 3.948 4.550 -0.001 0.000 0.481 92 Y C 1.564 177.317 175.900 -0.245 0.000 1.080 92 Y CA 2.082 60.105 58.100 -0.129 0.000 2.975 92 Y CB -1.734 36.617 38.460 -0.182 0.000 1.020 92 Y HN 0.668 nan 8.280 nan 0.000 0.585 93 Y N 0.566 120.707 120.300 -0.265 0.000 2.215 93 Y HA -0.280 4.270 4.550 -0.001 0.000 0.282 93 Y C -0.505 175.162 175.900 -0.388 0.000 1.207 93 Y CA 2.368 60.243 58.100 -0.376 0.000 1.196 93 Y CB -1.781 36.496 38.460 -0.305 0.000 0.969 93 Y HN 0.342 nan 8.280 nan 0.000 0.528 94 P HA -0.087 nan 4.420 nan 0.000 0.222 94 P C 1.061 178.243 177.300 -0.197 0.000 1.153 94 P CA 1.246 64.231 63.100 -0.191 0.000 0.798 94 P CB 0.044 31.660 31.700 -0.141 0.000 0.796 95 L N -1.400 119.666 121.223 -0.261 0.000 2.599 95 L HA -0.031 4.309 4.340 -0.001 0.000 0.230 95 L C 2.249 178.974 176.870 -0.241 0.000 1.141 95 L CA 0.347 55.062 54.840 -0.209 0.000 0.877 95 L CB -0.575 41.329 42.059 -0.259 0.000 1.009 95 L HN -0.094 nan 8.230 nan 0.000 0.447 96 Q N 0.712 120.294 119.800 -0.363 0.000 2.082 96 Q HA -0.317 4.023 4.340 -0.001 0.000 0.211 96 Q C 2.035 177.929 176.000 -0.176 0.000 1.002 96 Q CA 2.136 57.736 55.803 -0.338 0.000 0.868 96 Q CB -0.457 28.082 28.738 -0.332 0.000 0.931 96 Q HN 0.450 nan 8.270 nan 0.000 0.414 97 N N -1.073 117.551 118.700 -0.127 0.000 2.205 97 N HA -0.170 4.570 4.740 -0.001 0.000 0.186 97 N C 1.302 176.815 175.510 0.005 0.000 1.015 97 N CA 1.316 54.328 53.050 -0.063 0.000 0.862 97 N CB -0.018 38.447 38.487 -0.035 0.000 0.986 97 N HN 0.314 nan 8.380 nan 0.000 0.429 98 A N 0.587 123.433 122.820 0.043 0.000 2.016 98 A HA 0.048 4.368 4.320 -0.001 0.000 0.217 98 A C 2.201 179.855 177.584 0.118 0.000 1.162 98 A CA 0.328 52.450 52.037 0.141 0.000 0.662 98 A CB -0.202 18.960 19.000 0.270 0.000 0.812 98 A HN 0.285 nan 8.150 nan 0.000 0.450 99 I N -0.387 120.232 120.570 0.082 0.000 2.162 99 I HA -0.201 3.968 4.170 -0.001 0.000 0.238 99 I C 2.237 178.411 176.117 0.096 0.000 1.076 99 I CA 1.023 62.378 61.300 0.091 0.000 1.353 99 I CB -0.374 37.600 38.000 -0.043 0.000 1.063 99 I HN 0.271 nan 8.210 nan 0.000 0.408 100 I N 0.900 121.491 120.570 0.034 0.000 2.094 100 I HA -0.423 3.746 4.170 -0.001 0.000 0.236 100 I C 2.551 178.725 176.117 0.096 0.000 1.016 100 I CA 1.903 63.229 61.300 0.045 0.000 1.294 100 I CB -0.605 37.394 38.000 -0.001 0.000 1.006 100 I HN 0.292 nan 8.210 nan 0.000 0.397 101 E N -0.062 120.182 120.200 0.074 0.000 2.114 101 E HA -0.304 4.045 4.350 -0.001 0.000 0.199 101 E C 2.076 178.730 176.600 0.091 0.000 1.008 101 E CA 1.983 58.437 56.400 0.090 0.000 0.810 101 E CB -0.294 29.479 29.700 0.121 0.000 0.739 101 E HN 0.492 nan 8.360 nan 0.000 0.456 102 F N -0.198 119.632 119.950 -0.201 0.000 2.259 102 F HA -0.184 4.343 4.527 -0.001 0.000 0.298 102 F C 2.091 177.864 175.800 -0.045 0.000 1.088 102 F CA 1.061 58.812 58.000 -0.414 0.000 1.358 102 F CB -0.092 38.223 39.000 -1.142 0.000 1.040 102 F HN 0.002 nan 8.300 nan 0.000 0.505 103 Y N 1.190 121.558 120.300 0.114 0.000 2.153 103 Y HA -0.144 4.405 4.550 -0.001 0.000 0.289 103 Y C 2.940 178.890 175.900 0.083 0.000 1.127 103 Y CA 2.278 60.451 58.100 0.121 0.000 1.131 103 Y CB -1.072 37.465 38.460 0.127 0.000 0.995 103 Y HN 0.171 nan 8.280 nan 0.000 0.505 104 T N -1.401 113.351 114.554 0.330 0.000 2.685 104 T HA -0.287 4.062 4.350 -0.001 0.000 0.268 104 T C 1.234 176.010 174.700 0.125 0.000 1.034 104 T CA 2.018 64.221 62.100 0.172 0.000 1.149 104 T CB -0.583 68.321 68.868 0.060 0.000 0.860 104 T HN 0.509 nan 8.240 nan 0.000 0.449 105 E N -0.157 120.043 120.200 0.000 0.000 2.336 105 E HA 0.229 4.579 4.350 -0.001 0.000 0.214 105 E C -0.614 175.691 176.600 -0.491 0.000 1.144 105 E CA -0.219 56.071 56.400 -0.182 0.000 1.294 105 E CB 0.167 29.720 29.700 -0.244 0.000 1.263 105 E HN 0.663 nan 8.360 nan 0.000 0.439 106 Y N -2.324 117.862 120.300 -0.189 0.000 2.978 106 Y HA -0.060 4.490 4.550 -0.001 0.000 0.304 106 Y C 0.955 176.616 175.900 -0.398 0.000 0.957 106 Y CA -0.862 57.004 58.100 -0.391 0.000 1.204 106 Y CB -0.408 37.626 38.460 -0.711 0.000 1.428 106 Y HN 0.231 nan 8.280 nan 0.000 0.584 107 Y N 0.001 120.117 120.300 -0.306 0.000 2.274 107 Y HA -0.073 4.476 4.550 -0.001 0.000 0.290 107 Y C 2.022 177.832 175.900 -0.151 0.000 1.145 107 Y CA 1.392 59.280 58.100 -0.354 0.000 1.203 107 Y CB -0.720 37.703 38.460 -0.061 0.000 0.984 107 Y HN -0.077 nan 8.280 nan 0.000 0.533 108 K N 1.728 121.381 120.400 -1.244 0.000 1.981 108 K HA -0.141 4.178 4.320 -0.001 0.000 0.227 108 K C 0.782 177.140 176.600 -0.403 0.000 1.030 108 K CA 2.042 57.759 56.287 -0.950 0.000 1.042 108 K CB -1.235 30.824 32.500 -0.735 0.000 0.749 108 K HN 0.489 nan 8.250 nan 0.000 0.445 109 T N 0.597 115.001 114.554 -0.249 0.000 2.393 109 T HA -0.118 4.232 4.350 -0.001 0.000 0.225 109 T C 0.397 175.036 174.700 -0.102 0.000 1.123 109 T CA 0.559 62.592 62.100 -0.111 0.000 1.701 109 T CB -0.875 67.999 68.868 0.010 0.000 1.100 109 T HN 0.346 nan 8.240 nan 0.000 0.472 110 N N 2.770 121.413 118.700 -0.095 0.000 2.192 110 N HA -0.192 4.548 4.740 -0.001 0.000 0.188 110 N C 2.129 177.613 175.510 -0.042 0.000 1.013 110 N CA 1.561 54.571 53.050 -0.066 0.000 0.863 110 N CB -0.401 38.058 38.487 -0.047 0.000 0.990 110 N HN 0.896 nan 8.380 nan 0.000 0.430 111 S N 0.651 116.331 115.700 -0.034 0.000 2.353 111 S HA -0.131 4.338 4.470 -0.001 0.000 0.222 111 S C 1.919 176.504 174.600 -0.026 0.000 1.035 111 S CA 0.938 59.126 58.200 -0.020 0.000 1.025 111 S CB -0.727 62.467 63.200 -0.010 0.000 0.902 111 S HN 0.299 nan 8.310 nan 0.000 0.440 112 I N 2.208 122.747 120.570 -0.052 0.000 2.353 112 I HA -0.105 4.065 4.170 -0.001 0.000 0.248 112 I C 2.514 178.600 176.117 -0.053 0.000 1.119 112 I CA 1.247 62.501 61.300 -0.076 0.000 1.417 112 I CB -0.687 37.188 38.000 -0.209 0.000 1.078 112 I HN 0.319 nan 8.210 nan 0.000 0.421 113 N N 0.842 119.498 118.700 -0.074 0.000 2.334 113 N HA -0.202 4.538 4.740 -0.001 0.000 0.187 113 N C 1.640 177.158 175.510 0.013 0.000 1.016 113 N CA 1.028 54.046 53.050 -0.054 0.000 0.879 113 N CB 0.091 38.543 38.487 -0.058 0.000 0.965 113 N HN 0.379 nan 8.380 nan 0.000 0.438 114 E N -0.062 120.143 120.200 0.010 0.000 2.015 114 E HA -0.117 4.233 4.350 -0.001 0.000 0.191 114 E C 1.470 178.096 176.600 0.042 0.000 0.991 114 E CA 0.800 57.217 56.400 0.027 0.000 0.802 114 E CB 0.016 29.727 29.700 0.018 0.000 0.759 114 E HN 0.203 nan 8.360 nan 0.000 0.447 115 K N 0.293 120.716 120.400 0.037 0.000 2.283 115 K HA -0.021 4.298 4.320 -0.001 0.000 0.202 115 K C 1.994 178.636 176.600 0.070 0.000 1.048 115 K CA 0.526 56.842 56.287 0.048 0.000 0.948 115 K CB -0.091 32.433 32.500 0.040 0.000 0.742 115 K HN 0.143 nan 8.250 nan 0.000 0.458 116 M N 0.871 120.519 119.600 0.080 0.000 2.059 116 M HA -0.155 4.324 4.480 -0.001 0.000 0.259 116 M C 1.341 177.738 176.300 0.161 0.000 1.072 116 M CA 1.751 57.130 55.300 0.131 0.000 1.117 116 M CB -1.194 31.475 32.600 0.115 0.000 1.320 116 M HN 0.058 nan 8.290 nan 0.000 0.408 117 N N -0.157 118.631 118.700 0.146 0.000 2.459 117 N HA -0.095 4.644 4.740 -0.001 0.000 0.181 117 N C 1.468 177.047 175.510 0.116 0.000 1.046 117 N CA 0.550 53.688 53.050 0.147 0.000 0.904 117 N CB -0.181 38.385 38.487 0.130 0.000 0.964 117 N HN 0.329 nan 8.380 nan 0.000 0.444 118 K N 0.579 121.037 120.400 0.095 0.000 2.209 118 K HA -0.048 4.271 4.320 -0.001 0.000 0.204 118 K C 1.252 177.907 176.600 0.091 0.000 1.048 118 K CA 0.868 57.203 56.287 0.080 0.000 0.940 118 K CB 0.095 32.633 32.500 0.064 0.000 0.729 118 K HN 0.205 nan 8.250 nan 0.000 0.451 119 L N 0.336 121.624 121.223 0.107 0.000 2.189 119 L HA -0.017 4.322 4.340 -0.001 0.000 0.199 119 L C 2.006 178.973 176.870 0.161 0.000 1.074 119 L CA 0.321 55.231 54.840 0.116 0.000 0.783 119 L CB -0.358 41.765 42.059 0.108 0.000 0.955 119 L HN 0.020 nan 8.230 nan 0.000 0.460 120 E N 0.774 121.087 120.200 0.188 0.000 2.448 120 E HA -0.198 4.152 4.350 -0.001 0.000 0.203 120 E C 1.094 177.837 176.600 0.238 0.000 1.046 120 E CA 0.948 57.502 56.400 0.257 0.000 0.871 120 E CB -0.384 29.456 29.700 0.233 0.000 0.790 120 E HN 0.506 nan 8.360 nan 0.000 0.545 121 N N -0.302 118.497 118.700 0.165 0.000 2.368 121 N HA -0.009 4.731 4.740 -0.001 0.000 0.178 121 N C 1.425 177.006 175.510 0.118 0.000 1.076 121 N CA 0.213 53.332 53.050 0.116 0.000 0.889 121 N CB 0.279 38.818 38.487 0.086 0.000 1.040 121 N HN -0.046 nan 8.380 nan 0.000 0.463 122 K N 0.471 120.953 120.400 0.137 0.000 1.991 122 K HA -0.069 4.250 4.320 -0.001 0.000 0.207 122 K C 1.792 178.493 176.600 0.170 0.000 1.045 122 K CA 0.895 57.259 56.287 0.129 0.000 0.937 122 K CB -0.973 31.595 32.500 0.113 0.000 0.720 122 K HN 0.243 nan 8.250 nan 0.000 0.438 123 Y N 2.385 122.709 120.300 0.041 0.000 2.102 123 Y HA -0.241 4.308 4.550 -0.001 0.000 0.280 123 Y C 1.898 177.902 175.900 0.173 0.000 1.178 123 Y CA 1.513 59.640 58.100 0.046 0.000 1.146 123 Y CB -0.409 37.985 38.460 -0.110 0.000 0.968 123 Y HN -0.056 nan 8.280 nan 0.000 0.504 124 I N 0.677 121.197 120.570 -0.083 0.000 2.546 124 I HA -0.229 3.940 4.170 -0.001 0.000 0.255 124 I C 2.318 178.485 176.117 0.083 0.000 1.163 124 I CA 1.591 62.819 61.300 -0.119 0.000 1.457 124 I CB -1.222 36.731 38.000 -0.078 0.000 1.092 124 I HN 0.443 nan 8.210 nan 0.000 0.434 125 D N 2.148 122.606 120.400 0.097 0.000 2.137 125 D HA -0.247 4.392 4.640 -0.001 0.000 0.189 125 D C 2.041 178.425 176.300 0.139 0.000 0.998 125 D CA 2.166 56.251 54.000 0.141 0.000 0.839 125 D CB 0.279 41.149 40.800 0.117 0.000 0.962 125 D HN 0.263 nan 8.370 nan 0.000 0.446 126 A N -0.830 122.009 122.820 0.032 0.000 2.148 126 A HA -0.219 4.100 4.320 -0.001 0.000 0.222 126 A C 2.007 179.467 177.584 -0.207 0.000 1.161 126 A CA 1.349 53.344 52.037 -0.070 0.000 0.662 126 A CB -0.945 17.942 19.000 -0.188 0.000 0.799 126 A HN 0.477 nan 8.150 nan 0.000 0.466 127 Y N -2.234 117.996 120.300 -0.115 0.000 2.231 127 Y HA -0.047 4.502 4.550 -0.001 0.000 0.294 127 Y C 2.488 178.537 175.900 0.248 0.000 1.120 127 Y CA 1.513 59.609 58.100 -0.006 0.000 1.141 127 Y CB -0.533 37.982 38.460 0.092 0.000 1.022 127 Y HN 0.529 nan 8.280 nan 0.000 0.523 128 H N -0.121 119.140 119.070 0.317 0.000 2.352 128 H HA -0.157 4.399 4.556 -0.001 0.000 0.299 128 H C 2.134 177.599 175.328 0.228 0.000 1.097 128 H CA 1.938 58.154 56.048 0.279 0.000 1.311 128 H CB -0.453 29.412 29.762 0.171 0.000 1.377 128 H HN 0.092 nan 8.280 nan 0.000 0.504 129 V N 0.683 120.692 119.914 0.160 0.000 2.255 129 V HA -0.289 3.831 4.120 -0.001 0.000 0.247 129 V C 2.676 178.818 176.094 0.080 0.000 1.051 129 V CA 2.144 64.481 62.300 0.061 0.000 1.018 129 V CB -0.646 31.218 31.823 0.068 0.000 0.641 129 V HN 0.402 nan 8.190 nan 0.000 0.445 130 I N -0.962 119.657 120.570 0.082 0.000 2.142 130 I HA -0.242 3.927 4.170 -0.001 0.000 0.240 130 I C 2.374 178.647 176.117 0.261 0.000 1.078 130 I CA 1.854 63.210 61.300 0.093 0.000 1.343 130 I CB -0.560 37.409 38.000 -0.051 0.000 1.046 130 I HN 0.195 nan 8.210 nan 0.000 0.405 131 F N 1.164 121.316 119.950 0.338 0.000 2.216 131 F HA -0.151 4.375 4.527 -0.001 0.000 0.300 131 F C 2.469 178.485 175.800 0.360 0.000 1.085 131 F CA 1.276 59.481 58.000 0.342 0.000 1.326 131 F CB -0.655 38.400 39.000 0.091 0.000 1.027 131 F HN -0.043 nan 8.300 nan 0.000 0.497 132 K N 0.640 121.209 120.400 0.281 0.000 1.965 132 K HA -0.155 4.165 4.320 -0.001 0.000 0.214 132 K C 2.001 178.670 176.600 0.114 0.000 1.042 132 K CA 1.612 57.949 56.287 0.083 0.000 0.950 132 K CB -0.258 32.145 32.500 -0.162 0.000 0.733 132 K HN 0.149 nan 8.250 nan 0.000 0.441 133 E N -0.403 119.831 120.200 0.058 0.000 2.219 133 E HA -0.195 4.154 4.350 -0.001 0.000 0.198 133 E C 1.877 178.440 176.600 -0.062 0.000 0.998 133 E CA 1.028 57.428 56.400 -0.001 0.000 0.818 133 E CB -0.233 29.460 29.700 -0.012 0.000 0.741 133 E HN 0.571 nan 8.360 nan 0.000 0.477 134 G N 1.351 110.159 108.800 0.014 0.000 2.432 134 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.219 134 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.219 134 G C 1.501 175.993 174.900 -0.680 0.000 1.135 134 G CA 0.554 45.340 45.100 -0.523 0.000 0.767 134 G HN 0.135 nan 8.290 nan 0.000 0.550 135 N N 0.015 118.671 118.700 -0.072 0.000 2.290 135 N HA 0.067 4.807 4.740 -0.001 0.000 0.179 135 N C 1.977 177.442 175.510 -0.076 0.000 1.016 135 N CA 0.201 53.244 53.050 -0.012 0.000 0.871 135 N CB -0.159 38.425 38.487 0.162 0.000 0.987 135 N HN 0.247 nan 8.380 nan 0.000 0.431 136 L N 0.768 121.955 121.223 -0.061 0.000 2.633 136 L HA -0.022 4.317 4.340 -0.001 0.000 0.235 136 L C -0.089 176.719 176.870 -0.102 0.000 1.163 136 L CA 0.725 55.529 54.840 -0.062 0.000 0.859 136 L CB -0.005 42.028 42.059 -0.042 0.000 0.973 136 L HN 0.043 nan 8.230 nan 0.000 0.451 137 N N -0.592 118.004 118.700 -0.174 0.000 2.377 137 N HA 0.182 4.922 4.740 -0.001 0.000 0.259 137 N C 0.607 175.981 175.510 -0.227 0.000 1.332 137 N CA 0.493 53.424 53.050 -0.198 0.000 0.877 137 N CB 0.999 39.339 38.487 -0.246 0.000 1.299 137 N HN 0.079 nan 8.380 nan 0.000 0.501 138 G N 0.919 109.606 108.800 -0.188 0.000 2.441 138 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.298 138 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.298 138 G C 0.780 175.552 174.900 -0.213 0.000 0.949 138 G CA 0.917 45.924 45.100 -0.154 0.000 1.072 138 G HN 0.495 nan 8.290 nan 0.000 0.512 139 E N -1.800 118.149 120.200 -0.418 0.000 2.307 139 E HA 0.340 4.689 4.350 -0.001 0.000 0.195 139 E C 0.781 177.234 176.600 -0.245 0.000 0.975 139 E CA 0.662 56.763 56.400 -0.498 0.000 0.878 139 E CB 0.307 29.404 29.700 -1.005 0.000 0.845 139 E HN 0.768 nan 8.360 nan 0.000 0.488 140 W N -2.446 118.847 121.300 -0.011 0.000 2.926 140 W HA 0.495 5.155 4.660 -0.001 0.000 0.361 140 W C -1.113 175.395 176.519 -0.019 0.000 1.195 140 W CA -1.082 56.249 57.345 -0.024 0.000 1.177 140 W CB 0.407 29.848 29.460 -0.030 0.000 1.453 140 W HN -0.396 nan 8.180 nan 0.000 0.571 141 S N 1.383 117.265 115.700 0.302 0.000 2.399 141 S HA 0.582 5.052 4.470 -0.001 0.000 0.215 141 S C -1.108 173.565 174.600 0.121 0.000 1.456 141 S CA -0.484 57.822 58.200 0.177 0.000 1.199 141 S CB -0.700 62.550 63.200 0.083 0.000 1.063 141 S HN 0.401 nan 8.310 nan 0.000 0.476 142 I N 4.524 125.189 120.570 0.160 0.000 2.321 142 I HA 0.351 4.520 4.170 -0.001 0.000 0.291 142 I C 0.690 176.827 176.117 0.034 0.000 0.998 142 I CA -0.695 60.621 61.300 0.026 0.000 1.227 142 I CB 1.496 39.472 38.000 -0.040 0.000 1.368 142 I HN 0.459 nan 8.210 nan 0.000 0.466 143 N N 2.990 121.689 118.700 -0.003 0.000 2.124 143 N HA -0.106 4.633 4.740 -0.001 0.000 0.189 143 N C 0.537 176.055 175.510 0.012 0.000 1.050 143 N CA 1.061 54.116 53.050 0.009 0.000 0.848 143 N CB 0.053 38.538 38.487 -0.004 0.000 1.027 143 N HN 0.544 nan 8.380 nan 0.000 0.435 144 D N 0.875 121.266 120.400 -0.015 0.000 2.563 144 D HA 0.103 4.742 4.640 -0.001 0.000 0.222 144 D C 0.767 177.058 176.300 -0.015 0.000 1.145 144 D CA -0.117 53.880 54.000 -0.005 0.000 1.001 144 D CB 0.211 40.997 40.800 -0.022 0.000 1.049 144 D HN -0.122 nan 8.370 nan 0.000 0.515 145 V N 3.235 123.180 119.914 0.052 0.000 2.392 145 V HA -0.281 3.839 4.120 -0.001 0.000 0.249 145 V C 2.205 178.380 176.094 0.134 0.000 1.059 145 V CA 1.550 63.911 62.300 0.101 0.000 1.051 145 V CB -0.600 31.371 31.823 0.246 0.000 0.658 145 V HN 0.473 nan 8.190 nan 0.000 0.455 146 N N -0.401 118.356 118.700 0.095 0.000 2.289 146 N HA -0.101 4.638 4.740 -0.001 0.000 0.184 146 N C 1.688 177.148 175.510 -0.084 0.000 1.016 146 N CA 1.253 54.245 53.050 -0.096 0.000 0.872 146 N CB -0.194 38.212 38.487 -0.136 0.000 0.973 146 N HN 0.506 nan 8.380 nan 0.000 0.433 147 A N -0.361 122.419 122.820 -0.067 0.000 1.843 147 A HA -0.016 4.303 4.320 -0.001 0.000 0.213 147 A C 2.294 179.814 177.584 -0.107 0.000 1.202 147 A CA 1.059 53.050 52.037 -0.077 0.000 0.607 147 A CB -0.879 18.082 19.000 -0.066 0.000 0.847 147 A HN 0.093 nan 8.150 nan 0.000 0.445 148 V N 0.655 120.465 119.914 -0.173 0.000 2.278 148 V HA -0.289 3.830 4.120 -0.001 0.000 0.251 148 V C 2.694 178.661 176.094 -0.211 0.000 1.062 148 V CA 2.496 64.631 62.300 -0.274 0.000 1.038 148 V CB -0.976 30.419 31.823 -0.713 0.000 0.646 148 V HN 0.558 nan 8.190 nan 0.000 0.447 149 S N -1.328 114.312 115.700 -0.100 0.000 2.465 149 S HA -0.188 4.281 4.470 -0.001 0.000 0.241 149 S C 1.878 176.409 174.600 -0.116 0.000 1.000 149 S CA 1.308 59.566 58.200 0.098 0.000 0.964 149 S CB -0.179 63.165 63.200 0.240 0.000 0.763 149 S HN 0.597 nan 8.310 nan 0.000 0.512 150 K N 0.542 120.864 120.400 -0.130 0.000 2.172 150 K HA 0.245 4.564 4.320 -0.001 0.000 0.203 150 K C 1.951 178.451 176.600 -0.166 0.000 1.040 150 K CA 0.432 56.633 56.287 -0.143 0.000 0.974 150 K CB -0.139 32.309 32.500 -0.087 0.000 0.857 150 K HN 0.244 nan 8.250 nan 0.000 0.464 151 I N 1.537 122.028 120.570 -0.131 0.000 2.118 151 I HA -0.324 3.846 4.170 -0.001 0.000 0.241 151 I C 2.521 178.507 176.117 -0.219 0.000 1.070 151 I CA 1.474 62.700 61.300 -0.124 0.000 1.327 151 I CB -0.476 37.494 38.000 -0.049 0.000 1.034 151 I HN 0.149 nan 8.210 nan 0.000 0.405 152 A N 0.954 123.609 122.820 -0.276 0.000 1.841 152 A HA -0.204 4.115 4.320 -0.001 0.000 0.216 152 A C 2.609 179.907 177.584 -0.477 0.000 1.199 152 A CA 2.199 54.012 52.037 -0.374 0.000 0.621 152 A CB -1.238 17.751 19.000 -0.020 0.000 0.835 152 A HN 0.432 nan 8.150 nan 0.000 0.445 153 A N -0.075 122.206 122.820 -0.898 0.000 1.940 153 A HA -0.327 3.993 4.320 -0.001 0.000 0.221 153 A C 1.949 179.435 177.584 -0.163 0.000 1.190 153 A CA 2.273 53.834 52.037 -0.794 0.000 0.647 153 A CB -1.076 17.390 19.000 -0.889 0.000 0.821 153 A HN 0.766 nan 8.150 nan 0.000 0.457 154 N N -0.630 117.984 118.700 -0.143 0.000 2.109 154 N HA 0.029 4.769 4.740 -0.001 0.000 0.188 154 N C 2.074 177.547 175.510 -0.063 0.000 1.034 154 N CA 0.914 53.953 53.050 -0.018 0.000 0.846 154 N CB -0.251 38.214 38.487 -0.037 0.000 1.010 154 N HN 0.484 nan 8.380 nan 0.000 0.425 155 A N 0.887 123.606 122.820 -0.169 0.000 1.908 155 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 155 A C 2.379 179.749 177.584 -0.356 0.000 1.181 155 A CA 1.233 53.107 52.037 -0.272 0.000 0.627 155 A CB -0.847 17.950 19.000 -0.338 0.000 0.818 155 A HN 0.108 nan 8.150 nan 0.000 0.445 156 V N 1.013 120.760 119.914 -0.279 0.000 2.261 156 V HA -0.268 3.852 4.120 -0.001 0.000 0.246 156 V C 2.527 178.617 176.094 -0.007 0.000 1.047 156 V CA 2.198 64.386 62.300 -0.186 0.000 1.015 156 V CB -0.964 30.902 31.823 0.071 0.000 0.642 156 V HN 0.698 nan 8.190 nan 0.000 0.446 157 N N 0.774 119.574 118.700 0.165 0.000 2.192 157 N HA -0.155 4.584 4.740 -0.001 0.000 0.188 157 N C 1.812 177.416 175.510 0.156 0.000 1.013 157 N CA 1.753 54.963 53.050 0.267 0.000 0.863 157 N CB -0.434 38.230 38.487 0.296 0.000 0.990 157 N HN 0.509 nan 8.380 nan 0.000 0.430 158 G N 1.223 110.074 108.800 0.085 0.000 2.433 158 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.216 158 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.216 158 G C 1.763 176.735 174.900 0.121 0.000 1.186 158 G CA 0.688 45.871 45.100 0.139 0.000 0.779 158 G HN 0.360 nan 8.290 nan 0.000 0.543 159 I N 0.475 121.005 120.570 -0.066 0.000 2.248 159 I HA -0.197 3.973 4.170 -0.001 0.000 0.248 159 I C 2.751 178.862 176.117 -0.010 0.000 1.107 159 I CA 0.652 61.903 61.300 -0.081 0.000 1.373 159 I CB -0.365 37.507 38.000 -0.212 0.000 1.055 159 I HN 0.051 nan 8.210 nan 0.000 0.418 160 V N 0.420 120.331 119.914 -0.005 0.000 2.229 160 V HA -0.255 3.864 4.120 -0.001 0.000 0.243 160 V C 2.485 178.562 176.094 -0.030 0.000 1.042 160 V CA 2.524 64.806 62.300 -0.030 0.000 1.000 160 V CB -0.910 30.907 31.823 -0.010 0.000 0.637 160 V HN 0.407 nan 8.190 nan 0.000 0.446 161 T N 0.020 114.570 114.554 -0.007 0.000 2.833 161 T HA -0.143 4.207 4.350 -0.001 0.000 0.269 161 T C 1.493 176.067 174.700 -0.210 0.000 1.054 161 T CA 1.691 63.702 62.100 -0.147 0.000 1.135 161 T CB -0.365 68.378 68.868 -0.210 0.000 0.869 161 T HN 0.359 nan 8.240 nan 0.000 0.466 162 F N 1.286 121.233 119.950 -0.005 0.000 2.789 162 F HA 0.126 4.653 4.527 -0.001 0.000 0.300 162 F C 2.309 178.127 175.800 0.030 0.000 1.132 162 F CA 0.446 58.455 58.000 0.015 0.000 1.404 162 F CB -0.128 38.864 39.000 -0.015 0.000 1.114 162 F HN 0.167 nan 8.300 nan 0.000 0.584 163 T N -4.835 109.806 114.554 0.145 0.000 3.085 163 T HA 0.040 4.389 4.350 -0.001 0.000 0.264 163 T C 1.720 176.485 174.700 0.109 0.000 1.019 163 T CA 0.003 62.165 62.100 0.104 0.000 0.910 163 T CB -0.493 68.412 68.868 0.062 0.000 1.059 163 T HN 0.148 nan 8.240 nan 0.000 0.542 164 H N 3.667 122.719 119.070 -0.030 0.000 2.330 164 H HA -0.276 4.280 4.556 -0.001 0.000 0.278 164 H C 2.053 177.358 175.328 -0.038 0.000 1.141 164 H CA 2.863 58.880 56.048 -0.051 0.000 1.145 164 H CB -0.310 29.406 29.762 -0.077 0.000 1.363 164 H HN 0.782 nan 8.280 nan 0.000 0.468 165 E N 1.167 121.449 120.200 0.135 0.000 2.097 165 E HA -0.183 4.166 4.350 -0.001 0.000 0.196 165 E C 1.325 177.940 176.600 0.025 0.000 1.000 165 E CA 1.335 57.746 56.400 0.018 0.000 0.804 165 E CB -0.348 29.349 29.700 -0.006 0.000 0.740 165 E HN 0.780 nan 8.360 nan 0.000 0.454 166 Q N 1.324 121.146 119.800 0.037 0.000 2.199 166 Q HA 0.147 4.486 4.340 -0.001 0.000 0.205 166 Q C -0.194 175.819 176.000 0.022 0.000 1.001 166 Q CA -0.765 55.053 55.803 0.024 0.000 1.019 166 Q CB 0.233 28.986 28.738 0.024 0.000 1.132 166 Q HN 0.081 nan 8.270 nan 0.000 0.530 167 N N 0.241 118.950 118.700 0.015 0.000 2.347 167 N HA -0.142 4.598 4.740 -0.001 0.000 0.278 167 N C 0.973 176.487 175.510 0.007 0.000 1.367 167 N CA -0.328 52.728 53.050 0.011 0.000 0.898 167 N CB 0.257 38.751 38.487 0.012 0.000 1.203 167 N HN 0.600 nan 8.380 nan 0.000 0.491 168 I N 4.673 125.243 120.570 0.001 0.000 2.367 168 I HA -0.351 3.819 4.170 -0.001 0.000 0.256 168 I C 1.632 177.747 176.117 -0.004 0.000 1.132 168 I CA 1.552 62.847 61.300 -0.009 0.000 1.397 168 I CB -0.309 37.683 38.000 -0.014 0.000 1.074 168 I HN 0.674 nan 8.210 nan 0.000 0.435 169 N N -0.204 118.498 118.700 0.005 0.000 2.290 169 N HA -0.107 4.632 4.740 -0.001 0.000 0.179 169 N C 1.796 177.316 175.510 0.018 0.000 1.016 169 N CA 0.706 53.762 53.050 0.011 0.000 0.871 169 N CB -0.127 38.368 38.487 0.012 0.000 0.987 169 N HN 0.327 nan 8.380 nan 0.000 0.431 170 E N 1.662 121.872 120.200 0.018 0.000 2.077 170 E HA -0.078 4.271 4.350 -0.001 0.000 0.193 170 E C 1.940 178.556 176.600 0.026 0.000 0.989 170 E CA 0.814 57.228 56.400 0.024 0.000 0.800 170 E CB 0.007 29.721 29.700 0.023 0.000 0.746 170 E HN 0.272 nan 8.360 nan 0.000 0.452 171 R N 0.214 120.724 120.500 0.016 0.000 2.082 171 R HA -0.124 4.216 4.340 -0.001 0.000 0.234 171 R C 2.464 178.772 176.300 0.014 0.000 1.136 171 R CA 1.572 57.678 56.100 0.009 0.000 0.935 171 R CB -0.429 29.866 30.300 -0.010 0.000 0.842 171 R HN 0.178 nan 8.270 nan 0.000 0.430 172 I N 1.512 122.090 120.570 0.012 0.000 2.113 172 I HA -0.358 3.811 4.170 -0.001 0.000 0.242 172 I C 2.394 178.546 176.117 0.058 0.000 1.064 172 I CA 1.687 63.002 61.300 0.025 0.000 1.320 172 I CB -1.102 36.913 38.000 0.024 0.000 1.028 172 I HN 0.278 nan 8.210 nan 0.000 0.406 173 K N 1.114 121.547 120.400 0.056 0.000 2.103 173 K HA -0.182 4.137 4.320 -0.001 0.000 0.207 173 K C 2.257 178.912 176.600 0.092 0.000 1.048 173 K CA 1.324 57.655 56.287 0.073 0.000 0.930 173 K CB -0.088 32.446 32.500 0.057 0.000 0.716 173 K HN 0.266 nan 8.250 nan 0.000 0.444 174 L N 0.255 121.525 121.223 0.080 0.000 2.044 174 L HA -0.146 4.193 4.340 -0.001 0.000 0.205 174 L C 2.701 179.654 176.870 0.138 0.000 1.075 174 L CA 0.860 55.758 54.840 0.095 0.000 0.747 174 L CB -0.366 41.731 42.059 0.063 0.000 0.903 174 L HN 0.302 nan 8.230 nan 0.000 0.435 175 M N 0.700 120.366 119.600 0.110 0.000 2.115 175 M HA -0.285 4.195 4.480 -0.001 0.000 0.258 175 M C 1.821 178.256 176.300 0.225 0.000 1.071 175 M CA 2.130 57.514 55.300 0.140 0.000 1.100 175 M CB -0.742 31.893 32.600 0.058 0.000 1.292 175 M HN 0.152 nan 8.290 nan 0.000 0.415 176 N N -0.737 118.081 118.700 0.198 0.000 2.149 176 N HA -0.195 4.545 4.740 -0.001 0.000 0.188 176 N C 1.682 177.359 175.510 0.278 0.000 1.019 176 N CA 0.957 54.175 53.050 0.281 0.000 0.857 176 N CB -0.160 38.508 38.487 0.302 0.000 0.997 176 N HN 0.212 nan 8.380 nan 0.000 0.426 177 K N 1.057 121.591 120.400 0.222 0.000 2.057 177 K HA -0.139 4.180 4.320 -0.001 0.000 0.207 177 K C 1.754 178.470 176.600 0.193 0.000 1.049 177 K CA 1.074 57.478 56.287 0.194 0.000 0.931 177 K CB -0.523 32.071 32.500 0.157 0.000 0.714 177 K HN 0.179 nan 8.250 nan 0.000 0.440 178 F N 1.165 121.172 119.950 0.095 0.000 2.031 178 F HA -0.186 4.340 4.527 -0.001 0.000 0.295 178 F C 2.514 178.397 175.800 0.137 0.000 1.133 178 F CA 2.201 60.257 58.000 0.094 0.000 1.188 178 F CB -1.129 37.900 39.000 0.047 0.000 0.974 178 F HN 0.039 nan 8.300 nan 0.000 0.473 179 S N -0.159 115.463 115.700 -0.130 0.000 2.413 179 S HA -0.371 4.099 4.470 -0.001 0.000 0.237 179 S C 2.109 176.518 174.600 -0.318 0.000 1.044 179 S CA 1.847 59.900 58.200 -0.245 0.000 1.024 179 S CB -0.743 62.260 63.200 -0.328 0.000 0.829 179 S HN 0.770 nan 8.310 nan 0.000 0.475 180 Q N 0.375 120.091 119.800 -0.140 0.000 1.941 180 Q HA -0.085 4.255 4.340 -0.001 0.000 0.201 180 Q C 2.132 178.121 176.000 -0.017 0.000 0.982 180 Q CA 1.940 57.788 55.803 0.076 0.000 0.839 180 Q CB -0.459 28.426 28.738 0.244 0.000 0.904 180 Q HN 0.637 nan 8.270 nan 0.000 0.427 181 I N 0.471 121.023 120.570 -0.030 0.000 2.143 181 I HA -0.306 3.863 4.170 -0.001 0.000 0.245 181 I C 2.404 178.457 176.117 -0.105 0.000 1.068 181 I CA 1.550 62.825 61.300 -0.042 0.000 1.326 181 I CB -0.489 37.511 38.000 0.001 0.000 1.028 181 I HN 0.317 nan 8.210 nan 0.000 0.412 182 F N 1.230 120.924 119.950 -0.427 0.000 2.161 182 F HA -0.192 4.335 4.527 -0.001 0.000 0.300 182 F C 2.180 177.786 175.800 -0.324 0.000 1.089 182 F CA 1.578 59.329 58.000 -0.415 0.000 1.282 182 F CB -0.215 38.407 39.000 -0.630 0.000 1.010 182 F HN -0.076 nan 8.300 nan 0.000 0.485 183 L N -0.389 120.609 121.223 -0.374 0.000 2.162 183 L HA -0.151 4.188 4.340 -0.001 0.000 0.205 183 L C 2.229 178.948 176.870 -0.252 0.000 1.086 183 L CA 1.042 55.624 54.840 -0.430 0.000 0.778 183 L CB -0.736 41.176 42.059 -0.244 0.000 0.928 183 L HN 0.178 nan 8.230 nan 0.000 0.446 184 N N 0.802 119.417 118.700 -0.141 0.000 2.573 184 N HA -0.107 4.632 4.740 -0.001 0.000 0.187 184 N C 1.417 176.856 175.510 -0.118 0.000 1.107 184 N CA 1.019 54.025 53.050 -0.073 0.000 0.918 184 N CB 0.269 38.746 38.487 -0.017 0.000 0.966 184 N HN 0.313 nan 8.380 nan 0.000 0.448 185 G N -0.077 108.589 108.800 -0.223 0.000 3.088 185 G HA2 0.155 4.114 3.960 -0.001 0.000 0.217 185 G HA3 0.155 4.114 3.960 -0.001 0.000 0.217 185 G C 0.785 175.525 174.900 -0.267 0.000 1.159 185 G CA -0.308 44.660 45.100 -0.220 0.000 0.760 185 G HN 0.229 nan 8.290 nan 0.000 0.550 186 L N 2.248 123.299 121.223 -0.286 0.000 2.873 186 L HA 0.351 4.690 4.340 -0.001 0.000 0.236 186 L C -0.149 176.661 176.870 -0.099 0.000 1.375 186 L CA -0.067 54.617 54.840 -0.260 0.000 1.239 186 L CB -0.775 41.041 42.059 -0.406 0.000 1.603 186 L HN 0.074 nan 8.230 nan 0.000 0.430 187 S N 0.000 115.653 115.700 -0.079 0.000 2.498 187 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 187 S CA 0.000 58.179 58.200 -0.036 0.000 1.107 187 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517