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 1jup_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 0.000 175.513 175.510 0.006 0.000 1.280 2 N CA 0.000 53.050 53.050 0.001 0.000 0.885 2 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 3 L N 1.610 122.833 121.223 0.000 0.000 3.515 3 L HA 0.253 4.593 4.340 -0.000 0.000 0.322 3 L C 0.846 177.726 176.870 0.017 0.000 1.225 3 L CA 0.349 55.200 54.840 0.019 0.000 1.104 3 L CB 0.124 42.206 42.059 0.039 0.000 1.506 3 L HN 0.703 nan 8.230 nan 0.000 0.624 4 K N -0.518 119.857 120.400 -0.042 0.000 2.399 4 K HA 0.071 4.391 4.320 -0.000 0.000 0.196 4 K C 0.419 177.067 176.600 0.080 0.000 1.103 4 K CA 0.284 56.537 56.287 -0.058 0.000 0.986 4 K CB 0.902 33.175 32.500 -0.378 0.000 0.952 4 K HN 0.062 nan 8.250 nan 0.000 0.541 5 D N 1.095 121.513 120.400 0.031 0.000 2.349 5 D HA -0.033 4.607 4.640 -0.000 0.000 0.215 5 D C 1.450 177.770 176.300 0.034 0.000 1.016 5 D CA 0.519 54.543 54.000 0.039 0.000 0.870 5 D CB 0.645 41.454 40.800 0.014 0.000 0.917 5 D HN 0.242 nan 8.370 nan 0.000 0.524 6 K N 0.574 120.997 120.400 0.038 0.000 2.168 6 K HA 0.022 4.342 4.320 -0.000 0.000 0.201 6 K C 1.959 178.582 176.600 0.038 0.000 1.049 6 K CA 0.159 56.462 56.287 0.028 0.000 0.974 6 K CB 0.323 32.838 32.500 0.025 0.000 0.792 6 K HN -0.131 nan 8.250 nan 0.000 0.463 7 I N 1.957 122.583 120.570 0.094 0.000 2.208 7 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 7 I C 2.259 178.388 176.117 0.019 0.000 1.097 7 I CA 1.371 62.741 61.300 0.116 0.000 1.363 7 I CB -0.725 37.476 38.000 0.336 0.000 1.051 7 I HN 0.273 nan 8.210 nan 0.000 0.413 8 L N 0.395 121.635 121.223 0.029 0.000 2.141 8 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 8 L C 2.638 179.466 176.870 -0.071 0.000 1.094 8 L CA 1.209 56.000 54.840 -0.082 0.000 0.763 8 L CB -0.868 41.173 42.059 -0.030 0.000 0.908 8 L HN 0.278 nan 8.230 nan 0.000 0.437 9 G N -0.359 108.420 108.800 -0.034 0.000 2.434 9 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.214 9 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.214 9 G C 1.539 176.401 174.900 -0.063 0.000 1.202 9 G CA 0.910 45.988 45.100 -0.037 0.000 0.788 9 G HN 0.177 nan 8.290 nan 0.000 0.539 10 V N 1.765 121.637 119.914 -0.070 0.000 2.407 10 V HA -0.113 4.007 4.120 -0.000 0.000 0.248 10 V C 3.279 179.265 176.094 -0.180 0.000 1.055 10 V CA 1.913 64.154 62.300 -0.098 0.000 1.049 10 V CB -1.042 30.732 31.823 -0.082 0.000 0.662 10 V HN 0.502 nan 8.190 nan 0.000 0.455 11 A N 0.554 123.241 122.820 -0.221 0.000 1.834 11 A HA -0.297 4.023 4.320 -0.000 0.000 0.216 11 A C 2.332 179.683 177.584 -0.389 0.000 1.203 11 A CA 2.440 54.232 52.037 -0.408 0.000 0.621 11 A CB -0.689 18.130 19.000 -0.302 0.000 0.841 11 A HN 0.520 nan 8.150 nan 0.000 0.446 12 K N -0.768 119.544 120.400 -0.147 0.000 2.015 12 K HA -0.303 4.017 4.320 -0.000 0.000 0.216 12 K C 1.967 178.542 176.600 -0.042 0.000 1.052 12 K CA 2.222 58.493 56.287 -0.027 0.000 0.937 12 K CB -0.294 32.183 32.500 -0.037 0.000 0.719 12 K HN 0.300 nan 8.250 nan 0.000 0.446 13 E N 0.782 120.940 120.200 -0.070 0.000 2.171 13 E HA -0.152 4.198 4.350 -0.000 0.000 0.197 13 E C 1.925 178.480 176.600 -0.075 0.000 0.997 13 E CA 1.169 57.536 56.400 -0.054 0.000 0.810 13 E CB -0.140 29.529 29.700 -0.052 0.000 0.738 13 E HN 0.430 nan 8.360 nan 0.000 0.467 14 L N -1.305 119.819 121.223 -0.165 0.000 2.127 14 L HA -0.021 4.319 4.340 -0.000 0.000 0.203 14 L C 2.169 178.964 176.870 -0.125 0.000 1.080 14 L CA 0.633 55.354 54.840 -0.197 0.000 0.768 14 L CB -0.364 41.501 42.059 -0.323 0.000 0.924 14 L HN 0.178 nan 8.230 nan 0.000 0.444 15 F N 0.469 120.434 119.950 0.025 0.000 2.095 15 F HA -0.294 4.233 4.527 -0.000 0.000 0.298 15 F C 2.423 178.249 175.800 0.043 0.000 1.104 15 F CA 1.130 59.176 58.000 0.075 0.000 1.232 15 F CB -0.287 38.836 39.000 0.205 0.000 0.987 15 F HN -0.020 nan 8.300 nan 0.000 0.475 16 I N -0.266 120.416 120.570 0.186 0.000 2.335 16 I HA -0.281 3.889 4.170 -0.000 0.000 0.251 16 I C 1.679 177.824 176.117 0.047 0.000 1.129 16 I CA 1.344 62.688 61.300 0.074 0.000 1.402 16 I CB -0.313 37.700 38.000 0.022 0.000 1.069 16 I HN 0.023 nan 8.210 nan 0.000 0.424 17 K N -0.099 120.327 120.400 0.044 0.000 2.373 17 K HA 0.194 4.514 4.320 -0.000 0.000 0.202 17 K C 0.483 177.102 176.600 0.031 0.000 1.025 17 K CA 0.225 56.529 56.287 0.028 0.000 1.115 17 K CB 0.428 32.932 32.500 0.007 0.000 0.858 17 K HN 0.245 nan 8.250 nan 0.000 0.525 18 N N -0.420 118.314 118.700 0.057 0.000 2.160 18 N HA 0.065 4.805 4.740 -0.000 0.000 0.242 18 N C 0.311 175.865 175.510 0.073 0.000 1.204 18 N CA 1.037 54.117 53.050 0.050 0.000 0.813 18 N CB 1.866 40.369 38.487 0.027 0.000 1.384 18 N HN 0.218 nan 8.380 nan 0.000 0.476 19 G N 0.193 109.074 108.800 0.135 0.000 2.423 19 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.684 19 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.684 19 G C -0.300 174.719 174.900 0.198 0.000 1.309 19 G CA -0.081 45.099 45.100 0.133 0.000 0.950 19 G HN 0.093 nan 8.290 nan 0.000 0.587 20 Y N 1.139 121.445 120.300 0.009 0.000 2.163 20 Y HA 0.052 4.602 4.550 -0.000 0.000 0.288 20 Y C 2.757 178.666 175.900 0.016 0.000 1.112 20 Y CA 2.424 60.427 58.100 -0.162 0.000 1.104 20 Y CB -0.413 37.762 38.460 -0.476 0.000 1.016 20 Y HN 0.507 nan 8.280 nan 0.000 0.497 21 N N 0.866 119.496 118.700 -0.115 0.000 2.132 21 N HA -0.220 4.520 4.740 -0.000 0.000 0.191 21 N C 1.674 177.112 175.510 -0.120 0.000 1.015 21 N CA 1.729 54.706 53.050 -0.120 0.000 0.864 21 N CB -0.776 37.711 38.487 -0.000 0.000 1.006 21 N HN 0.536 nan 8.380 nan 0.000 0.430 22 A N -0.574 122.210 122.820 -0.059 0.000 2.238 22 A HA 0.100 4.420 4.320 -0.000 0.000 0.208 22 A C 0.661 178.226 177.584 -0.031 0.000 1.177 22 A CA 0.320 52.338 52.037 -0.031 0.000 0.804 22 A CB 0.015 19.014 19.000 -0.001 0.000 0.823 22 A HN 0.102 nan 8.150 nan 0.000 0.482 23 T N 1.235 115.768 114.554 -0.034 0.000 2.753 23 T HA 0.390 4.740 4.350 -0.000 0.000 0.297 23 T C 0.198 174.866 174.700 -0.053 0.000 0.981 23 T CA 0.071 62.150 62.100 -0.035 0.000 0.956 23 T CB 0.874 69.732 68.868 -0.017 0.000 0.936 23 T HN 0.382 nan 8.240 nan 0.000 0.463 24 T N 2.087 116.609 114.554 -0.054 0.000 2.910 24 T HA 0.146 4.496 4.350 -0.000 0.000 0.293 24 T C 1.712 176.389 174.700 -0.038 0.000 1.015 24 T CA -0.250 61.830 62.100 -0.033 0.000 1.094 24 T CB 0.924 69.779 68.868 -0.021 0.000 0.968 24 T HN 0.448 nan 8.240 nan 0.000 0.521 25 T N 3.558 118.105 114.554 -0.012 0.000 2.684 25 T HA -0.000 4.349 4.350 -0.000 0.000 0.267 25 T C 2.142 176.821 174.700 -0.035 0.000 1.036 25 T CA 1.899 63.982 62.100 -0.029 0.000 1.148 25 T CB -0.961 67.891 68.868 -0.027 0.000 0.863 25 T HN 0.866 nan 8.240 nan 0.000 0.436 26 G N 0.431 109.226 108.800 -0.009 0.000 2.448 26 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.219 26 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.219 26 G C 1.361 176.251 174.900 -0.017 0.000 1.127 26 G CA 0.721 45.820 45.100 -0.002 0.000 0.766 26 G HN 0.540 nan 8.290 nan 0.000 0.552 27 E N -0.220 119.960 120.200 -0.032 0.000 2.299 27 E HA 0.073 4.423 4.350 -0.000 0.000 0.193 27 E C 2.259 178.822 176.600 -0.062 0.000 0.998 27 E CA -0.043 56.331 56.400 -0.042 0.000 0.851 27 E CB -0.057 29.614 29.700 -0.049 0.000 0.795 27 E HN 0.460 nan 8.360 nan 0.000 0.492 28 I N 0.347 120.870 120.570 -0.079 0.000 2.286 28 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 28 I C 2.132 178.215 176.117 -0.057 0.000 1.104 28 I CA 0.593 61.831 61.300 -0.103 0.000 1.397 28 I CB 0.159 38.078 38.000 -0.134 0.000 1.072 28 I HN 0.048 nan 8.210 nan 0.000 0.417 29 V N 1.693 121.587 119.914 -0.034 0.000 2.453 29 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 29 V C 2.323 178.415 176.094 -0.003 0.000 1.048 29 V CA 1.965 64.260 62.300 -0.007 0.000 1.049 29 V CB -0.776 31.047 31.823 0.001 0.000 0.672 29 V HN 0.513 nan 8.190 nan 0.000 0.457 30 K N -0.230 120.165 120.400 -0.009 0.000 2.439 30 K HA -0.055 4.265 4.320 -0.000 0.000 0.197 30 K C 1.685 178.278 176.600 -0.010 0.000 1.041 30 K CA 1.153 57.437 56.287 -0.006 0.000 0.970 30 K CB -0.050 32.446 32.500 -0.006 0.000 0.773 30 K HN 0.322 nan 8.250 nan 0.000 0.479 31 L N 0.412 121.623 121.223 -0.019 0.000 2.556 31 L HA 0.213 4.553 4.340 -0.000 0.000 0.226 31 L C 1.881 178.740 176.870 -0.018 0.000 1.089 31 L CA 0.826 55.652 54.840 -0.023 0.000 0.864 31 L CB 0.538 42.574 42.059 -0.038 0.000 1.067 31 L HN 0.165 nan 8.230 nan 0.000 0.477 32 S N -0.939 114.753 115.700 -0.013 0.000 2.528 32 S HA 0.009 4.479 4.470 -0.000 0.000 0.219 32 S C 0.881 175.488 174.600 0.012 0.000 0.985 32 S CA 0.170 58.371 58.200 0.001 0.000 0.914 32 S CB -0.016 63.191 63.200 0.012 0.000 0.776 32 S HN 0.386 nan 8.310 nan 0.000 0.526 33 E N 0.760 120.965 120.200 0.007 0.000 3.680 33 E HA -0.173 4.177 4.350 -0.000 0.000 0.309 33 E C 0.502 177.112 176.600 0.017 0.000 0.793 33 E CA 1.049 57.455 56.400 0.010 0.000 1.083 33 E CB -2.067 27.638 29.700 0.008 0.000 1.548 33 E HN 0.698 nan 8.360 nan 0.000 0.456 34 S N -0.414 115.302 115.700 0.026 0.000 2.448 34 S HA 0.580 5.050 4.470 -0.000 0.000 0.271 34 S C 0.488 175.106 174.600 0.030 0.000 1.145 34 S CA 0.120 58.341 58.200 0.035 0.000 1.022 34 S CB 1.917 65.154 63.200 0.061 0.000 1.202 34 S HN 0.327 nan 8.310 nan 0.000 0.479 35 S N -1.117 114.605 115.700 0.036 0.000 2.536 35 S HA 0.434 4.904 4.470 -0.000 0.000 0.298 35 S C 0.471 175.102 174.600 0.052 0.000 1.083 35 S CA -0.746 57.476 58.200 0.036 0.000 0.995 35 S CB 1.656 64.872 63.200 0.026 0.000 1.058 35 S HN 0.873 nan 8.310 nan 0.000 0.488 36 K N 1.981 122.420 120.400 0.065 0.000 2.211 36 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 36 K C 1.649 178.366 176.600 0.195 0.000 1.047 36 K CA 1.810 58.149 56.287 0.087 0.000 0.935 36 K CB -0.931 31.655 32.500 0.143 0.000 0.728 36 K HN 0.823 nan 8.250 nan 0.000 0.452 37 G N 0.350 109.277 108.800 0.211 0.000 2.453 37 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.215 37 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.215 37 G C 1.289 176.307 174.900 0.196 0.000 1.147 37 G CA 0.416 45.693 45.100 0.296 0.000 0.802 37 G HN 0.362 nan 8.290 nan 0.000 0.535 38 N N 0.304 119.050 118.700 0.077 0.000 2.272 38 N HA -0.032 4.708 4.740 -0.000 0.000 0.185 38 N C 2.010 177.573 175.510 0.089 0.000 1.014 38 N CA 0.784 53.848 53.050 0.023 0.000 0.870 38 N CB -0.226 38.276 38.487 0.025 0.000 0.975 38 N HN 0.338 nan 8.380 nan 0.000 0.433 39 L N -0.983 120.295 121.223 0.092 0.000 2.109 39 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 39 L C 1.222 178.143 176.870 0.085 0.000 1.086 39 L CA 0.961 55.870 54.840 0.114 0.000 0.760 39 L CB -0.265 41.783 42.059 -0.018 0.000 0.910 39 L HN 0.219 nan 8.230 nan 0.000 0.437 40 Y N -2.050 118.339 120.300 0.149 0.000 2.574 40 Y HA -0.246 4.304 4.550 -0.000 0.000 0.294 40 Y C 2.099 178.046 175.900 0.079 0.000 1.142 40 Y CA 1.048 59.221 58.100 0.123 0.000 1.314 40 Y CB -0.492 38.026 38.460 0.096 0.000 0.991 40 Y HN 0.226 nan 8.280 nan 0.000 0.555 41 Y N -0.352 119.937 120.300 -0.020 0.000 2.176 41 Y HA -0.175 4.375 4.550 -0.000 0.000 0.291 41 Y C 2.313 178.009 175.900 -0.340 0.000 1.122 41 Y CA 1.763 59.732 58.100 -0.219 0.000 1.128 41 Y CB -0.262 37.963 38.460 -0.391 0.000 1.005 41 Y HN 0.136 nan 8.280 nan 0.000 0.509 42 H N -2.029 116.912 119.070 -0.216 0.000 2.547 42 H HA 0.187 4.743 4.556 -0.000 0.000 0.272 42 H C -0.561 174.349 175.328 -0.696 0.000 0.971 42 H CA 0.425 56.111 56.048 -0.602 0.000 1.245 42 H CB 0.071 29.262 29.762 -0.952 0.000 1.440 42 H HN 0.151 nan 8.280 nan 0.000 0.540 43 F N 0.851 120.882 119.950 0.136 0.000 2.536 43 F HA 0.275 4.802 4.527 -0.000 0.000 0.322 43 F C 1.119 176.977 175.800 0.096 0.000 1.144 43 F CA -1.050 57.009 58.000 0.098 0.000 0.924 43 F CB 1.954 41.011 39.000 0.095 0.000 1.181 43 F HN -0.292 nan 8.300 nan 0.000 0.438 44 K N 0.146 120.687 120.400 0.236 0.000 1.988 44 K HA -0.133 4.187 4.320 -0.000 0.000 0.221 44 K C 0.976 177.743 176.600 0.278 0.000 1.053 44 K CA 1.851 58.260 56.287 0.203 0.000 0.959 44 K CB -0.216 32.369 32.500 0.142 0.000 0.728 44 K HN 0.626 nan 8.250 nan 0.000 0.447 45 T N -1.553 113.143 114.554 0.236 0.000 2.888 45 T HA 0.208 4.558 4.350 -0.000 0.000 0.288 45 T C 0.659 175.475 174.700 0.195 0.000 1.063 45 T CA -0.921 61.316 62.100 0.230 0.000 1.010 45 T CB 1.913 70.893 68.868 0.187 0.000 1.214 45 T HN 0.195 nan 8.240 nan 0.000 0.533 46 K N 0.598 121.113 120.400 0.192 0.000 1.991 46 K HA -0.145 4.175 4.320 -0.000 0.000 0.212 46 K C 1.810 178.606 176.600 0.327 0.000 1.049 46 K CA 2.280 58.709 56.287 0.236 0.000 0.932 46 K CB -0.345 32.301 32.500 0.245 0.000 0.717 46 K HN 0.797 nan 8.250 nan 0.000 0.441 47 E N 0.014 120.412 120.200 0.330 0.000 2.510 47 E HA -0.219 4.130 4.350 -0.000 0.000 0.202 47 E C 1.334 178.061 176.600 0.212 0.000 1.072 47 E CA 1.148 57.745 56.400 0.328 0.000 0.883 47 E CB -0.353 29.359 29.700 0.019 0.000 0.818 47 E HN 0.508 nan 8.360 nan 0.000 0.548 48 N N 0.040 118.842 118.700 0.171 0.000 2.432 48 N HA -0.083 4.657 4.740 -0.000 0.000 0.174 48 N C 2.024 177.599 175.510 0.110 0.000 1.037 48 N CA 0.175 53.306 53.050 0.134 0.000 0.892 48 N CB 0.101 38.677 38.487 0.147 0.000 1.049 48 N HN 0.163 nan 8.380 nan 0.000 0.442 49 L N 1.170 122.452 121.223 0.099 0.000 1.976 49 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 49 L C 2.002 178.852 176.870 -0.033 0.000 1.071 49 L CA 1.761 56.526 54.840 -0.126 0.000 0.746 49 L CB -1.503 40.437 42.059 -0.197 0.000 0.890 49 L HN 0.185 nan 8.230 nan 0.000 0.432 50 F N -0.288 119.642 119.950 -0.034 0.000 2.161 50 F HA -0.216 4.311 4.527 -0.000 0.000 0.300 50 F C 2.152 177.753 175.800 -0.332 0.000 1.089 50 F CA 1.615 59.507 58.000 -0.180 0.000 1.282 50 F CB -0.313 38.430 39.000 -0.428 0.000 1.010 50 F HN 0.109 nan 8.300 nan 0.000 0.485 51 L N 0.012 121.195 121.223 -0.066 0.000 2.191 51 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 51 L C 2.419 179.184 176.870 -0.176 0.000 1.103 51 L CA 1.885 56.634 54.840 -0.152 0.000 0.769 51 L CB -0.568 41.497 42.059 0.010 0.000 0.908 51 L HN 0.357 nan 8.230 nan 0.000 0.438 52 E N 0.439 120.555 120.200 -0.140 0.000 2.102 52 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 52 E C 2.365 178.861 176.600 -0.174 0.000 0.971 52 E CA 0.333 56.671 56.400 -0.104 0.000 0.821 52 E CB 0.132 29.815 29.700 -0.027 0.000 0.777 52 E HN 0.396 nan 8.360 nan 0.000 0.460 53 I N 1.204 121.626 120.570 -0.248 0.000 2.145 53 I HA -0.297 3.873 4.170 -0.000 0.000 0.244 53 I C 2.511 178.435 176.117 -0.321 0.000 1.075 53 I CA 0.906 62.048 61.300 -0.263 0.000 1.332 53 I CB -0.199 37.642 38.000 -0.266 0.000 1.033 53 I HN 0.241 nan 8.210 nan 0.000 0.410 54 L N 0.623 121.541 121.223 -0.509 0.000 2.456 54 L HA -0.133 4.207 4.340 -0.000 0.000 0.224 54 L C 1.848 178.606 176.870 -0.187 0.000 1.148 54 L CA 1.469 56.035 54.840 -0.457 0.000 0.825 54 L CB -0.692 40.965 42.059 -0.670 0.000 0.937 54 L HN 0.262 nan 8.230 nan 0.000 0.450 55 N N -1.060 117.551 118.700 -0.148 0.000 2.356 55 N HA -0.026 4.714 4.740 -0.000 0.000 0.178 55 N C 1.415 176.900 175.510 -0.043 0.000 1.075 55 N CA 0.328 53.343 53.050 -0.058 0.000 0.889 55 N CB 0.447 38.910 38.487 -0.041 0.000 0.999 55 N HN 0.247 nan 8.380 nan 0.000 0.464 56 I N 1.398 121.921 120.570 -0.079 0.000 2.703 56 I HA -0.000 4.170 4.170 -0.000 0.000 0.259 56 I C 2.067 178.117 176.117 -0.112 0.000 1.151 56 I CA 0.708 61.956 61.300 -0.086 0.000 1.470 56 I CB -0.883 37.054 38.000 -0.104 0.000 1.112 56 I HN 0.042 nan 8.210 nan 0.000 0.437 57 E N 0.754 120.900 120.200 -0.091 0.000 2.072 57 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 57 E C 1.866 178.559 176.600 0.155 0.000 0.982 57 E CA 0.560 56.936 56.400 -0.040 0.000 0.803 57 E CB -0.069 29.626 29.700 -0.007 0.000 0.755 57 E HN 0.334 nan 8.360 nan 0.000 0.453 58 E N 0.779 121.095 120.200 0.192 0.000 2.267 58 E HA -0.103 4.247 4.350 -0.000 0.000 0.197 58 E C 1.754 178.406 176.600 0.087 0.000 0.998 58 E CA 0.797 57.281 56.400 0.141 0.000 0.830 58 E CB 0.162 29.924 29.700 0.103 0.000 0.751 58 E HN 0.160 nan 8.360 nan 0.000 0.491 59 S N -0.509 115.226 115.700 0.058 0.000 2.502 59 S HA 0.128 4.598 4.470 -0.000 0.000 0.228 59 S C 1.752 176.378 174.600 0.043 0.000 1.061 59 S CA -0.158 58.063 58.200 0.036 0.000 0.935 59 S CB 0.144 63.348 63.200 0.007 0.000 0.809 59 S HN 0.106 nan 8.310 nan 0.000 0.510 60 K N 1.033 121.430 120.400 -0.005 0.000 2.097 60 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 60 K C 1.808 178.613 176.600 0.341 0.000 1.049 60 K CA 1.236 57.529 56.287 0.010 0.000 0.933 60 K CB -0.178 31.975 32.500 -0.579 0.000 0.717 60 K HN 0.591 nan 8.250 nan 0.000 0.442 61 W N 1.847 123.305 121.300 0.264 0.000 2.595 61 W HA -0.122 4.538 4.660 -0.000 0.000 0.257 61 W C 1.114 177.772 176.519 0.232 0.000 1.267 61 W CA 0.730 58.272 57.345 0.328 0.000 1.300 61 W CB 0.242 29.871 29.460 0.282 0.000 1.120 61 W HN 0.122 nan 8.180 nan 0.000 0.618 62 Q N 0.573 120.301 119.800 -0.121 0.000 2.204 62 Q HA -0.143 4.197 4.340 -0.000 0.000 0.198 62 Q C 2.044 178.001 176.000 -0.071 0.000 0.946 62 Q CA 1.495 57.202 55.803 -0.159 0.000 0.859 62 Q CB -0.299 28.432 28.738 -0.011 0.000 0.946 62 Q HN 0.550 nan 8.270 nan 0.000 0.474 63 E N 1.037 121.225 120.200 -0.020 0.000 2.028 63 E HA -0.234 4.116 4.350 -0.000 0.000 0.191 63 E C 1.989 178.572 176.600 -0.028 0.000 0.988 63 E CA 1.089 57.486 56.400 -0.005 0.000 0.799 63 E CB 0.018 29.736 29.700 0.030 0.000 0.755 63 E HN 0.281 nan 8.360 nan 0.000 0.447 64 Q N 0.332 120.133 119.800 0.002 0.000 2.133 64 Q HA -0.223 4.117 4.340 -0.000 0.000 0.208 64 Q C 1.992 177.933 176.000 -0.098 0.000 0.991 64 Q CA 2.128 57.923 55.803 -0.013 0.000 0.867 64 Q CB -0.523 28.257 28.738 0.070 0.000 0.911 64 Q HN 0.649 nan 8.270 nan 0.000 0.417 65 W N 1.157 122.172 121.300 -0.474 0.000 2.402 65 W HA -0.200 4.460 4.660 -0.000 0.000 0.286 65 W C 1.726 178.114 176.519 -0.218 0.000 1.221 65 W CA 1.473 58.540 57.345 -0.463 0.000 1.257 65 W CB 0.038 29.112 29.460 -0.644 0.000 1.120 65 W HN 0.134 nan 8.180 nan 0.000 0.551 66 K N 1.290 121.528 120.400 -0.270 0.000 2.001 66 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 66 K C 2.029 178.440 176.600 -0.314 0.000 1.048 66 K CA 2.074 58.161 56.287 -0.333 0.000 0.932 66 K CB -0.639 31.774 32.500 -0.145 0.000 0.715 66 K HN -0.041 nan 8.250 nan 0.000 0.437 67 K N 0.252 120.533 120.400 -0.198 0.000 2.360 67 K HA -0.127 4.193 4.320 -0.000 0.000 0.201 67 K C 1.528 178.019 176.600 -0.181 0.000 1.046 67 K CA 1.450 57.647 56.287 -0.151 0.000 0.945 67 K CB 0.040 32.489 32.500 -0.085 0.000 0.750 67 K HN 0.369 nan 8.250 nan 0.000 0.464 68 E N 0.459 120.506 120.200 -0.255 0.000 2.372 68 E HA -0.079 4.271 4.350 -0.000 0.000 0.201 68 E C 1.741 178.118 176.600 -0.372 0.000 0.938 68 E CA -0.072 56.189 56.400 -0.233 0.000 0.944 68 E CB 0.327 29.954 29.700 -0.122 0.000 0.937 68 E HN 0.317 nan 8.360 nan 0.000 0.495 69 Q N 1.336 120.695 119.800 -0.736 0.000 2.515 69 Q HA -0.144 4.196 4.340 -0.000 0.000 0.215 69 Q C 1.608 177.349 176.000 -0.431 0.000 0.983 69 Q CA 0.787 56.034 55.803 -0.927 0.000 0.905 69 Q CB -0.067 27.768 28.738 -1.505 0.000 0.961 69 Q HN 0.193 nan 8.270 nan 0.000 0.503 70 I N 1.149 121.538 120.570 -0.301 0.000 2.252 70 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 70 I C 1.647 177.694 176.117 -0.116 0.000 1.102 70 I CA 1.216 62.409 61.300 -0.179 0.000 1.385 70 I CB -0.939 36.975 38.000 -0.143 0.000 1.064 70 I HN 0.151 nan 8.210 nan 0.000 0.414 71 K N 1.388 121.727 120.400 -0.101 0.000 2.520 71 K HA -0.045 4.275 4.320 -0.000 0.000 0.197 71 K C 0.687 177.270 176.600 -0.028 0.000 1.044 71 K CA 0.564 56.819 56.287 -0.053 0.000 0.938 71 K CB -0.384 32.095 32.500 -0.036 0.000 0.767 71 K HN 0.340 nan 8.250 nan 0.000 0.481 72 A N 0.438 123.236 122.820 -0.036 0.000 2.394 72 A HA 0.256 4.576 4.320 -0.000 0.000 0.333 72 A C 0.351 177.939 177.584 0.006 0.000 1.397 72 A CA -0.667 51.380 52.037 0.017 0.000 0.884 72 A CB 0.415 19.461 19.000 0.077 0.000 1.147 72 A HN 0.084 nan 8.150 nan 0.000 0.505 73 K N 0.605 121.009 120.400 0.006 0.000 2.009 73 K HA -0.099 4.221 4.320 -0.000 0.000 0.210 73 K C 1.496 178.098 176.600 0.004 0.000 1.049 73 K CA 2.078 58.362 56.287 -0.005 0.000 0.929 73 K CB -0.221 32.276 32.500 -0.006 0.000 0.714 73 K HN 0.832 nan 8.250 nan 0.000 0.440 74 T N -2.088 112.484 114.554 0.030 0.000 2.810 74 T HA 0.127 4.477 4.350 -0.000 0.000 0.277 74 T C 0.742 175.489 174.700 0.078 0.000 0.973 74 T CA -0.434 61.682 62.100 0.027 0.000 0.949 74 T CB 0.955 69.847 68.868 0.040 0.000 1.075 74 T HN 0.086 nan 8.240 nan 0.000 0.537 75 N N -1.111 117.624 118.700 0.059 0.000 2.409 75 N HA 0.130 4.870 4.740 -0.000 0.000 0.174 75 N C 2.084 177.843 175.510 0.415 0.000 1.037 75 N CA -0.176 52.979 53.050 0.176 0.000 0.898 75 N CB -0.007 38.512 38.487 0.053 0.000 1.010 75 N HN 0.556 nan 8.380 nan 0.000 0.445 76 R N 1.590 122.322 120.500 0.385 0.000 2.105 76 R HA -0.124 4.216 4.340 -0.000 0.000 0.239 76 R C 1.397 178.055 176.300 0.598 0.000 1.135 76 R CA 1.496 57.959 56.100 0.604 0.000 0.967 76 R CB 0.102 30.687 30.300 0.476 0.000 0.861 76 R HN 0.344 nan 8.270 nan 0.000 0.442 77 E N -0.218 120.241 120.200 0.432 0.000 2.076 77 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 77 E C 1.879 178.740 176.600 0.435 0.000 0.979 77 E CA 0.933 57.576 56.400 0.404 0.000 0.807 77 E CB 0.045 29.876 29.700 0.218 0.000 0.761 77 E HN 0.262 nan 8.360 nan 0.000 0.454 78 K N 0.508 121.140 120.400 0.387 0.000 2.074 78 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 78 K C 2.041 178.965 176.600 0.541 0.000 1.048 78 K CA 1.342 57.916 56.287 0.480 0.000 0.926 78 K CB -0.331 32.409 32.500 0.398 0.000 0.713 78 K HN 0.068 nan 8.250 nan 0.000 0.444 79 F N 1.098 121.226 119.950 0.296 0.000 2.010 79 F HA -0.308 4.219 4.527 -0.000 0.000 0.296 79 F C 2.153 178.095 175.800 0.237 0.000 1.146 79 F CA 1.522 59.621 58.000 0.165 0.000 1.181 79 F CB -0.786 38.265 39.000 0.084 0.000 0.965 79 F HN -0.038 nan 8.300 nan 0.000 0.480 80 Y N 0.055 120.549 120.300 0.323 0.000 2.062 80 Y HA -0.324 4.226 4.550 -0.000 0.000 0.276 80 Y C 2.391 178.362 175.900 0.117 0.000 1.189 80 Y CA 2.221 60.435 58.100 0.189 0.000 1.130 80 Y CB -1.113 37.491 38.460 0.240 0.000 0.959 80 Y HN 0.248 nan 8.280 nan 0.000 0.499 81 L N -1.228 120.234 121.223 0.397 0.000 2.027 81 L HA -0.214 4.126 4.340 -0.000 0.000 0.206 81 L C 2.218 179.269 176.870 0.301 0.000 1.074 81 L CA 1.737 56.786 54.840 0.349 0.000 0.745 81 L CB -1.215 41.086 42.059 0.404 0.000 0.898 81 L HN 0.342 nan 8.230 nan 0.000 0.433 82 Y N 0.660 121.017 120.300 0.095 0.000 2.151 82 Y HA -0.340 4.210 4.550 -0.000 0.000 0.284 82 Y C 2.260 178.037 175.900 -0.205 0.000 1.166 82 Y CA 2.436 60.278 58.100 -0.430 0.000 1.163 82 Y CB -0.440 37.397 38.460 -1.038 0.000 0.974 82 Y HN 0.439 nan 8.280 nan 0.000 0.511 83 N N -0.358 118.328 118.700 -0.024 0.000 2.223 83 N HA -0.167 4.573 4.740 -0.000 0.000 0.185 83 N C 1.572 177.031 175.510 -0.084 0.000 1.016 83 N CA 1.195 54.219 53.050 -0.044 0.000 0.863 83 N CB -0.129 38.317 38.487 -0.068 0.000 0.983 83 N HN 0.552 nan 8.380 nan 0.000 0.429 84 E N 1.217 121.411 120.200 -0.010 0.000 2.028 84 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 84 E C 2.051 178.617 176.600 -0.057 0.000 0.984 84 E CA 0.713 57.114 56.400 0.002 0.000 0.800 84 E CB -0.192 29.555 29.700 0.079 0.000 0.758 84 E HN 0.353 nan 8.360 nan 0.000 0.448 85 L N 1.283 122.501 121.223 -0.008 0.000 2.187 85 L HA -0.158 4.182 4.340 -0.000 0.000 0.213 85 L C 2.411 179.168 176.870 -0.188 0.000 1.100 85 L CA 0.667 55.531 54.840 0.040 0.000 0.765 85 L CB -0.270 41.950 42.059 0.269 0.000 0.904 85 L HN 0.030 nan 8.230 nan 0.000 0.437 86 S N -0.279 115.130 115.700 -0.486 0.000 2.447 86 S HA -0.049 4.421 4.470 -0.000 0.000 0.233 86 S C 1.857 175.885 174.600 -0.952 0.000 1.006 86 S CA 0.872 58.391 58.200 -1.136 0.000 0.957 86 S CB -0.068 62.428 63.200 -1.174 0.000 0.773 86 S HN 0.342 nan 8.310 nan 0.000 0.507 87 L N 0.983 121.913 121.223 -0.488 0.000 2.375 87 L HA 0.012 4.352 4.340 -0.000 0.000 0.215 87 L C 2.571 179.303 176.870 -0.230 0.000 1.108 87 L CA 1.241 55.893 54.840 -0.313 0.000 0.830 87 L CB -0.260 41.697 42.059 -0.170 0.000 0.959 87 L HN 0.447 nan 8.230 nan 0.000 0.457 88 T N -6.037 108.391 114.554 -0.211 0.000 3.018 88 T HA -0.014 4.336 4.350 -0.000 0.000 0.246 88 T C 1.134 175.751 174.700 -0.139 0.000 1.026 88 T CA 0.145 62.166 62.100 -0.132 0.000 1.081 88 T CB -0.223 68.603 68.868 -0.069 0.000 0.970 88 T HN 0.057 nan 8.240 nan 0.000 0.475 89 T N 3.327 117.777 114.554 -0.174 0.000 2.933 89 T HA -0.022 4.328 4.350 -0.000 0.000 0.306 89 T C 1.082 175.690 174.700 -0.153 0.000 1.045 89 T CA 0.213 62.237 62.100 -0.127 0.000 1.143 89 T CB 0.391 69.215 68.868 -0.073 0.000 1.003 89 T HN 0.571 nan 8.240 nan 0.000 0.540 90 E N 4.905 124.983 120.200 -0.203 0.000 2.403 90 E HA 0.020 4.370 4.350 -0.000 0.000 0.188 90 E C -0.618 176.057 176.600 0.125 0.000 1.056 90 E CA -0.039 56.301 56.400 -0.100 0.000 0.892 90 E CB -0.099 29.536 29.700 -0.108 0.000 1.049 90 E HN 0.822 nan 8.360 nan 0.000 0.465 91 Y N -0.357 120.003 120.300 0.100 0.000 2.446 91 Y HA 0.198 4.748 4.550 -0.000 0.000 0.338 91 Y C 0.587 176.585 175.900 0.163 0.000 1.055 91 Y CA -1.268 56.931 58.100 0.163 0.000 1.101 91 Y CB 0.994 39.651 38.460 0.329 0.000 1.221 91 Y HN 0.029 nan 8.280 nan 0.000 0.460 92 Y N 1.006 121.375 120.300 0.115 0.000 2.716 92 Y HA -0.583 3.967 4.550 -0.000 0.000 0.483 92 Y C 1.386 177.142 175.900 -0.240 0.000 1.075 92 Y CA 2.104 60.138 58.100 -0.110 0.000 2.997 92 Y CB -1.725 36.652 38.460 -0.139 0.000 0.987 92 Y HN 0.705 nan 8.280 nan 0.000 0.578 93 Y N 0.480 120.631 120.300 -0.248 0.000 2.228 93 Y HA -0.210 4.340 4.550 -0.000 0.000 0.285 93 Y C -0.579 175.090 175.900 -0.384 0.000 1.178 93 Y CA 2.046 59.929 58.100 -0.360 0.000 1.202 93 Y CB -1.546 36.717 38.460 -0.328 0.000 0.974 93 Y HN 0.319 nan 8.280 nan 0.000 0.527 94 P HA -0.074 nan 4.420 nan 0.000 0.237 94 P C 0.615 177.790 177.300 -0.209 0.000 1.178 94 P CA 1.258 64.237 63.100 -0.201 0.000 0.766 94 P CB 0.055 31.679 31.700 -0.127 0.000 0.876 95 L N -1.364 119.682 121.223 -0.295 0.000 2.653 95 L HA 0.144 4.484 4.340 -0.000 0.000 0.231 95 L C 1.994 178.704 176.870 -0.266 0.000 1.153 95 L CA 0.067 54.763 54.840 -0.240 0.000 0.933 95 L CB -0.240 41.624 42.059 -0.325 0.000 1.175 95 L HN -0.129 nan 8.230 nan 0.000 0.473 96 Q N 0.625 120.228 119.800 -0.328 0.000 2.170 96 Q HA -0.182 4.158 4.340 -0.000 0.000 0.203 96 Q C 2.003 177.897 176.000 -0.178 0.000 0.976 96 Q CA 1.519 57.143 55.803 -0.299 0.000 0.858 96 Q CB -0.084 28.477 28.738 -0.297 0.000 0.907 96 Q HN 0.348 nan 8.270 nan 0.000 0.433 97 N N -0.954 117.663 118.700 -0.138 0.000 2.188 97 N HA -0.085 4.655 4.740 -0.000 0.000 0.184 97 N C 1.191 176.697 175.510 -0.007 0.000 1.018 97 N CA 1.326 54.332 53.050 -0.074 0.000 0.858 97 N CB -0.003 38.455 38.487 -0.050 0.000 0.989 97 N HN 0.326 nan 8.380 nan 0.000 0.426 98 A N 0.544 123.386 122.820 0.036 0.000 1.943 98 A HA 0.120 4.440 4.320 -0.000 0.000 0.213 98 A C 2.258 179.888 177.584 0.077 0.000 1.181 98 A CA 0.165 52.254 52.037 0.088 0.000 0.653 98 A CB -0.325 18.793 19.000 0.197 0.000 0.833 98 A HN 0.196 nan 8.150 nan 0.000 0.451 99 I N -0.059 120.564 120.570 0.089 0.000 2.248 99 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 99 I C 2.227 178.401 176.117 0.096 0.000 1.107 99 I CA 1.360 62.715 61.300 0.091 0.000 1.373 99 I CB -0.312 37.636 38.000 -0.086 0.000 1.055 99 I HN 0.334 nan 8.210 nan 0.000 0.418 100 I N 0.338 120.924 120.570 0.026 0.000 2.162 100 I HA -0.235 3.935 4.170 -0.000 0.000 0.238 100 I C 2.489 178.649 176.117 0.071 0.000 1.076 100 I CA 1.356 62.673 61.300 0.029 0.000 1.353 100 I CB -0.396 37.594 38.000 -0.016 0.000 1.063 100 I HN 0.150 nan 8.210 nan 0.000 0.408 101 E N 0.438 120.671 120.200 0.054 0.000 2.097 101 E HA -0.300 4.050 4.350 -0.000 0.000 0.196 101 E C 2.053 178.675 176.600 0.037 0.000 1.000 101 E CA 1.773 58.206 56.400 0.054 0.000 0.804 101 E CB -0.247 29.505 29.700 0.087 0.000 0.740 101 E HN 0.436 nan 8.360 nan 0.000 0.454 102 F N -0.117 119.708 119.950 -0.208 0.000 2.234 102 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 102 F C 2.072 177.768 175.800 -0.173 0.000 1.087 102 F CA 1.154 58.871 58.000 -0.472 0.000 1.340 102 F CB -0.120 38.265 39.000 -1.024 0.000 1.031 102 F HN 0.003 nan 8.300 nan 0.000 0.500 103 Y N 1.078 121.397 120.300 0.031 0.000 2.206 103 Y HA -0.071 4.479 4.550 -0.000 0.000 0.292 103 Y C 2.487 178.325 175.900 -0.104 0.000 1.123 103 Y CA 1.749 59.854 58.100 0.009 0.000 1.142 103 Y CB -0.782 37.710 38.460 0.053 0.000 1.006 103 Y HN 0.079 nan 8.280 nan 0.000 0.518 104 T N -1.606 112.989 114.554 0.070 0.000 3.496 104 T HA 0.013 4.363 4.350 -0.000 0.000 0.253 104 T C 0.816 175.472 174.700 -0.073 0.000 1.134 104 T CA 0.940 62.971 62.100 -0.115 0.000 0.993 104 T CB -0.308 68.514 68.868 -0.077 0.000 1.018 104 T HN 0.680 nan 8.240 nan 0.000 0.571 105 E N -0.468 119.654 120.200 -0.130 0.000 3.555 105 E HA 0.152 4.502 4.350 -0.000 0.000 0.187 105 E C 0.033 176.427 176.600 -0.344 0.000 1.267 105 E CA -0.495 55.729 56.400 -0.292 0.000 1.353 105 E CB -0.067 29.285 29.700 -0.581 0.000 2.031 105 E HN 0.364 nan 8.360 nan 0.000 0.522 106 Y N 1.447 121.506 120.300 -0.400 0.000 2.506 106 Y HA 0.018 4.568 4.550 -0.000 0.000 0.335 106 Y C 0.958 176.637 175.900 -0.369 0.000 1.218 106 Y CA 0.442 58.277 58.100 -0.440 0.000 1.260 106 Y CB -0.784 37.253 38.460 -0.705 0.000 1.085 106 Y HN 0.362 nan 8.280 nan 0.000 0.495 107 Y N -1.879 118.167 120.300 -0.424 0.000 2.523 107 Y HA 0.237 4.787 4.550 -0.000 0.000 0.279 107 Y C 1.599 177.341 175.900 -0.264 0.000 1.139 107 Y CA -0.332 57.459 58.100 -0.515 0.000 1.296 107 Y CB -0.273 37.710 38.460 -0.795 0.000 1.045 107 Y HN -0.195 nan 8.280 nan 0.000 0.538 108 K N 1.090 121.041 120.400 -0.748 0.000 2.116 108 K HA -0.001 4.319 4.320 -0.000 0.000 0.203 108 K C 0.946 177.357 176.600 -0.316 0.000 1.052 108 K CA 1.131 57.026 56.287 -0.653 0.000 0.952 108 K CB -0.419 31.785 32.500 -0.493 0.000 0.729 108 K HN 0.445 nan 8.250 nan 0.000 0.446 109 T N -0.762 113.667 114.554 -0.207 0.000 2.919 109 T HA 0.069 4.419 4.350 -0.000 0.000 0.302 109 T C 0.608 175.251 174.700 -0.094 0.000 1.031 109 T CA -0.350 61.683 62.100 -0.111 0.000 1.127 109 T CB 0.775 69.614 68.868 -0.048 0.000 0.952 109 T HN 0.072 nan 8.240 nan 0.000 0.540 110 N N 1.852 120.513 118.700 -0.064 0.000 2.446 110 N HA 0.063 4.803 4.740 -0.000 0.000 0.179 110 N C 1.904 177.402 175.510 -0.020 0.000 1.054 110 N CA 0.571 53.597 53.050 -0.039 0.000 0.905 110 N CB 0.118 38.587 38.487 -0.030 0.000 0.973 110 N HN 0.605 nan 8.380 nan 0.000 0.448 111 S N 0.674 116.360 115.700 -0.024 0.000 2.335 111 S HA 0.019 4.489 4.470 -0.000 0.000 0.217 111 S C 1.733 176.332 174.600 -0.001 0.000 1.032 111 S CA 0.650 58.843 58.200 -0.012 0.000 0.985 111 S CB -0.076 63.110 63.200 -0.023 0.000 0.896 111 S HN 0.190 nan 8.310 nan 0.000 0.445 112 I N 2.312 122.871 120.570 -0.020 0.000 2.286 112 I HA -0.034 4.136 4.170 -0.000 0.000 0.245 112 I C 1.805 177.948 176.117 0.044 0.000 1.104 112 I CA 1.117 62.423 61.300 0.010 0.000 1.397 112 I CB -1.459 36.499 38.000 -0.071 0.000 1.072 112 I HN 0.263 nan 8.210 nan 0.000 0.417 113 N N 0.988 119.681 118.700 -0.011 0.000 2.567 113 N HA -0.133 4.607 4.740 -0.000 0.000 0.195 113 N C 1.435 176.984 175.510 0.064 0.000 1.242 113 N CA 0.497 53.546 53.050 -0.001 0.000 0.884 113 N CB 0.049 38.492 38.487 -0.072 0.000 1.007 113 N HN 0.342 nan 8.380 nan 0.000 0.450 114 E N -1.273 118.967 120.200 0.065 0.000 2.364 114 E HA 0.102 4.452 4.350 -0.000 0.000 0.203 114 E C 1.191 177.843 176.600 0.087 0.000 0.888 114 E CA -0.013 56.428 56.400 0.069 0.000 0.989 114 E CB 0.303 30.029 29.700 0.044 0.000 0.985 114 E HN 0.085 nan 8.360 nan 0.000 0.499 115 K N 0.550 121.007 120.400 0.095 0.000 2.155 115 K HA 0.006 4.326 4.320 -0.000 0.000 0.203 115 K C 1.977 178.659 176.600 0.136 0.000 1.052 115 K CA 0.688 57.035 56.287 0.101 0.000 0.948 115 K CB 0.060 32.620 32.500 0.100 0.000 0.728 115 K HN 0.199 nan 8.250 nan 0.000 0.448 116 M N 0.690 120.403 119.600 0.189 0.000 2.067 116 M HA -0.154 4.326 4.480 -0.000 0.000 0.260 116 M C 1.650 178.074 176.300 0.206 0.000 1.069 116 M CA 1.450 56.904 55.300 0.256 0.000 1.117 116 M CB -1.323 31.531 32.600 0.423 0.000 1.334 116 M HN 0.024 nan 8.290 nan 0.000 0.407 117 N N 0.911 119.724 118.700 0.188 0.000 2.184 117 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 117 N C 1.570 177.148 175.510 0.113 0.000 1.011 117 N CA 1.179 54.316 53.050 0.144 0.000 0.867 117 N CB -0.353 38.204 38.487 0.117 0.000 0.993 117 N HN 0.388 nan 8.380 nan 0.000 0.433 118 K N 0.216 120.681 120.400 0.107 0.000 1.984 118 K HA -0.111 4.209 4.320 -0.000 0.000 0.209 118 K C 1.613 178.268 176.600 0.093 0.000 1.046 118 K CA 1.023 57.362 56.287 0.086 0.000 0.934 118 K CB -0.183 32.363 32.500 0.076 0.000 0.717 118 K HN -0.003 nan 8.250 nan 0.000 0.438 119 L N 2.078 123.366 121.223 0.108 0.000 2.005 119 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 119 L C 2.442 179.399 176.870 0.144 0.000 1.072 119 L CA 1.583 56.492 54.840 0.115 0.000 0.744 119 L CB -0.807 41.323 42.059 0.119 0.000 0.895 119 L HN 0.253 nan 8.230 nan 0.000 0.433 120 E N 0.316 120.610 120.200 0.157 0.000 2.160 120 E HA -0.344 4.006 4.350 -0.000 0.000 0.237 120 E C 1.928 178.625 176.600 0.163 0.000 1.069 120 E CA 2.249 58.752 56.400 0.172 0.000 0.950 120 E CB -0.818 28.963 29.700 0.135 0.000 0.832 120 E HN 0.633 nan 8.360 nan 0.000 0.496 121 N N 0.450 119.214 118.700 0.108 0.000 2.149 121 N HA -0.198 4.542 4.740 -0.000 0.000 0.188 121 N C 2.015 177.570 175.510 0.075 0.000 1.019 121 N CA 1.054 54.146 53.050 0.069 0.000 0.857 121 N CB -0.192 38.319 38.487 0.040 0.000 0.997 121 N HN 0.130 nan 8.380 nan 0.000 0.426 122 K N 0.653 121.109 120.400 0.093 0.000 2.074 122 K HA -0.248 4.072 4.320 -0.000 0.000 0.209 122 K C 2.140 178.812 176.600 0.121 0.000 1.048 122 K CA 1.254 57.595 56.287 0.090 0.000 0.926 122 K CB -0.266 32.284 32.500 0.084 0.000 0.713 122 K HN 0.154 nan 8.250 nan 0.000 0.444 123 Y N 1.502 121.804 120.300 0.002 0.000 2.070 123 Y HA -0.167 4.383 4.550 -0.000 0.000 0.279 123 Y C 1.771 177.716 175.900 0.075 0.000 1.134 123 Y CA 1.694 59.786 58.100 -0.012 0.000 1.113 123 Y CB -0.537 37.896 38.460 -0.046 0.000 0.981 123 Y HN 0.029 nan 8.280 nan 0.000 0.487 124 I N 0.441 120.904 120.570 -0.179 0.000 2.530 124 I HA -0.267 3.903 4.170 -0.000 0.000 0.257 124 I C 2.045 178.163 176.117 0.002 0.000 1.179 124 I CA 1.615 62.824 61.300 -0.151 0.000 1.440 124 I CB -0.568 37.416 38.000 -0.027 0.000 1.087 124 I HN 0.286 nan 8.210 nan 0.000 0.440 125 D N 1.467 121.876 120.400 0.015 0.000 2.149 125 D HA -0.191 4.449 4.640 -0.000 0.000 0.198 125 D C 2.219 178.548 176.300 0.048 0.000 0.990 125 D CA 1.544 55.601 54.000 0.095 0.000 0.839 125 D CB 0.122 40.968 40.800 0.077 0.000 0.948 125 D HN 0.312 nan 8.370 nan 0.000 0.460 126 A N -0.437 122.299 122.820 -0.140 0.000 1.903 126 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 126 A C 2.210 179.486 177.584 -0.513 0.000 1.191 126 A CA 1.781 53.584 52.037 -0.390 0.000 0.638 126 A CB -1.302 17.245 19.000 -0.755 0.000 0.823 126 A HN 0.407 nan 8.150 nan 0.000 0.451 127 Y N -1.354 118.710 120.300 -0.392 0.000 2.263 127 Y HA -0.131 4.419 4.550 -0.000 0.000 0.292 127 Y C 2.437 178.296 175.900 -0.069 0.000 1.130 127 Y CA 1.530 59.442 58.100 -0.315 0.000 1.179 127 Y CB -0.812 37.553 38.460 -0.158 0.000 0.998 127 Y HN 0.667 nan 8.280 nan 0.000 0.532 128 H N -0.067 119.095 119.070 0.153 0.000 2.289 128 H HA -0.176 4.380 4.556 -0.000 0.000 0.296 128 H C 2.102 177.528 175.328 0.164 0.000 1.091 128 H CA 2.399 58.566 56.048 0.199 0.000 1.274 128 H CB -0.571 29.265 29.762 0.122 0.000 1.364 128 H HN 0.057 nan 8.280 nan 0.000 0.490 129 V N 0.810 120.688 119.914 -0.061 0.000 2.282 129 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 129 V C 2.770 178.839 176.094 -0.041 0.000 1.057 129 V CA 2.172 64.418 62.300 -0.090 0.000 1.032 129 V CB -0.711 31.120 31.823 0.014 0.000 0.645 129 V HN 0.455 nan 8.190 nan 0.000 0.447 130 I N -1.090 119.458 120.570 -0.037 0.000 2.264 130 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 130 I C 2.275 178.485 176.117 0.156 0.000 1.111 130 I CA 1.732 63.036 61.300 0.006 0.000 1.382 130 I CB -0.334 37.598 38.000 -0.113 0.000 1.060 130 I HN 0.225 nan 8.210 nan 0.000 0.418 131 F N 0.632 120.743 119.950 0.269 0.000 2.270 131 F HA -0.042 4.485 4.527 -0.000 0.000 0.295 131 F C 2.468 178.456 175.800 0.313 0.000 1.087 131 F CA 0.976 59.210 58.000 0.390 0.000 1.365 131 F CB -0.605 38.501 39.000 0.178 0.000 1.056 131 F HN -0.128 nan 8.300 nan 0.000 0.506 132 K N 0.286 120.822 120.400 0.227 0.000 1.984 132 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 132 K C 2.074 178.711 176.600 0.062 0.000 1.046 132 K CA 1.342 57.674 56.287 0.074 0.000 0.934 132 K CB -0.089 32.321 32.500 -0.151 0.000 0.717 132 K HN -0.066 nan 8.250 nan 0.000 0.438 133 E N -0.081 120.134 120.200 0.024 0.000 2.171 133 E HA -0.168 4.182 4.350 -0.000 0.000 0.197 133 E C 1.842 178.397 176.600 -0.075 0.000 0.997 133 E CA 1.362 57.752 56.400 -0.017 0.000 0.810 133 E CB -0.402 29.293 29.700 -0.008 0.000 0.738 133 E HN 0.555 nan 8.360 nan 0.000 0.467 134 G N 0.577 109.359 108.800 -0.031 0.000 2.509 134 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 134 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 134 G C 1.448 176.007 174.900 -0.569 0.000 1.124 134 G CA 0.247 45.073 45.100 -0.457 0.000 0.776 134 G HN 0.180 nan 8.290 nan 0.000 0.547 135 N N -0.156 118.468 118.700 -0.126 0.000 2.415 135 N HA 0.122 4.862 4.740 -0.000 0.000 0.174 135 N C 2.157 177.617 175.510 -0.083 0.000 1.048 135 N CA 0.061 53.072 53.050 -0.065 0.000 0.895 135 N CB 0.225 38.761 38.487 0.081 0.000 1.036 135 N HN 0.258 nan 8.380 nan 0.000 0.449 136 L N 1.038 122.215 121.223 -0.078 0.000 2.023 136 L HA -0.079 4.261 4.340 -0.000 0.000 0.205 136 L C 0.988 177.800 176.870 -0.096 0.000 1.073 136 L CA 1.150 55.951 54.840 -0.065 0.000 0.745 136 L CB -0.390 41.640 42.059 -0.048 0.000 0.900 136 L HN 0.012 nan 8.230 nan 0.000 0.435 137 N N 0.280 118.894 118.700 -0.143 0.000 2.515 137 N HA 0.069 4.809 4.740 -0.000 0.000 0.191 137 N C 0.772 176.167 175.510 -0.190 0.000 1.182 137 N CA 0.682 53.640 53.050 -0.153 0.000 0.879 137 N CB -0.008 38.377 38.487 -0.171 0.000 0.984 137 N HN 0.344 nan 8.380 nan 0.000 0.453 138 G N 1.051 109.728 108.800 -0.205 0.000 2.395 138 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.292 138 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.292 138 G C 0.538 175.291 174.900 -0.244 0.000 0.953 138 G CA 0.466 45.449 45.100 -0.195 0.000 1.207 138 G HN 0.502 nan 8.290 nan 0.000 0.503 139 E N -1.766 118.150 120.200 -0.475 0.000 2.340 139 E HA 0.245 4.595 4.350 -0.000 0.000 0.194 139 E C 0.909 177.404 176.600 -0.174 0.000 0.996 139 E CA 0.868 57.008 56.400 -0.434 0.000 0.869 139 E CB 0.312 29.525 29.700 -0.812 0.000 0.835 139 E HN 0.873 nan 8.360 nan 0.000 0.493 140 W N -1.088 120.215 121.300 0.004 0.000 2.937 140 W HA 0.607 5.267 4.660 -0.000 0.000 0.360 140 W C -1.246 175.263 176.519 -0.018 0.000 1.215 140 W CA -1.157 56.178 57.345 -0.017 0.000 1.183 140 W CB 0.743 30.184 29.460 -0.030 0.000 1.458 140 W HN -0.333 nan 8.180 nan 0.000 0.574 141 S N 1.649 117.545 115.700 0.326 0.000 2.720 141 S HA 0.711 5.181 4.470 -0.000 0.000 0.278 141 S C -1.215 173.454 174.600 0.115 0.000 1.172 141 S CA -0.715 57.601 58.200 0.194 0.000 1.019 141 S CB -0.030 63.222 63.200 0.085 0.000 1.049 141 S HN 0.955 nan 8.310 nan 0.000 0.483 142 I N 2.501 123.132 120.570 0.101 0.000 2.569 142 I HA 0.615 4.785 4.170 -0.000 0.000 0.290 142 I C 0.027 176.146 176.117 0.004 0.000 1.088 142 I CA -0.897 60.393 61.300 -0.018 0.000 1.047 142 I CB 1.964 39.870 38.000 -0.156 0.000 1.237 142 I HN 0.417 nan 8.210 nan 0.000 0.421 143 N N 2.716 121.407 118.700 -0.014 0.000 2.109 143 N HA -0.087 4.653 4.740 -0.000 0.000 0.188 143 N C 0.103 175.617 175.510 0.007 0.000 1.034 143 N CA 1.038 54.090 53.050 0.004 0.000 0.846 143 N CB 0.005 38.489 38.487 -0.004 0.000 1.010 143 N HN 0.661 nan 8.380 nan 0.000 0.425 144 D N 0.512 120.901 120.400 -0.018 0.000 2.522 144 D HA 0.123 4.763 4.640 -0.000 0.000 0.218 144 D C 0.577 176.866 176.300 -0.018 0.000 1.149 144 D CA -0.097 53.900 54.000 -0.006 0.000 0.981 144 D CB 0.491 41.281 40.800 -0.016 0.000 1.041 144 D HN -0.122 nan 8.370 nan 0.000 0.518 145 V N 3.051 122.987 119.914 0.037 0.000 2.867 145 V HA -0.250 3.870 4.120 -0.000 0.000 0.260 145 V C 1.615 177.785 176.094 0.128 0.000 1.099 145 V CA 1.485 63.827 62.300 0.071 0.000 1.122 145 V CB -0.403 31.529 31.823 0.182 0.000 0.708 145 V HN 0.430 nan 8.190 nan 0.000 0.490 146 N N 0.627 119.392 118.700 0.109 0.000 2.197 146 N HA 0.034 4.774 4.740 -0.000 0.000 0.184 146 N C 1.966 177.502 175.510 0.042 0.000 1.030 146 N CA 1.151 54.261 53.050 0.100 0.000 0.851 146 N CB -0.529 37.994 38.487 0.059 0.000 1.003 146 N HN 0.375 nan 8.380 nan 0.000 0.430 147 A N 0.729 123.552 122.820 0.006 0.000 1.948 147 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 147 A C 2.262 179.833 177.584 -0.023 0.000 1.177 147 A CA 1.444 53.475 52.037 -0.010 0.000 0.636 147 A CB -0.956 18.031 19.000 -0.021 0.000 0.815 147 A HN 0.126 nan 8.150 nan 0.000 0.449 148 V N -0.576 119.292 119.914 -0.075 0.000 2.270 148 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 148 V C 2.688 178.765 176.094 -0.029 0.000 1.043 148 V CA 2.200 64.427 62.300 -0.120 0.000 1.014 148 V CB -0.817 30.745 31.823 -0.436 0.000 0.645 148 V HN 0.547 nan 8.190 nan 0.000 0.447 149 S N -0.885 114.855 115.700 0.065 0.000 2.440 149 S HA -0.209 4.261 4.470 -0.000 0.000 0.240 149 S C 1.951 176.561 174.600 0.016 0.000 1.014 149 S CA 1.359 59.694 58.200 0.225 0.000 0.980 149 S CB -0.209 63.206 63.200 0.359 0.000 0.775 149 S HN 0.520 nan 8.310 nan 0.000 0.499 150 K N 0.458 120.856 120.400 -0.003 0.000 2.141 150 K HA 0.208 4.528 4.320 -0.000 0.000 0.202 150 K C 2.011 178.573 176.600 -0.065 0.000 1.045 150 K CA 0.460 56.728 56.287 -0.031 0.000 0.971 150 K CB -0.203 32.297 32.500 -0.001 0.000 0.795 150 K HN 0.300 nan 8.250 nan 0.000 0.459 151 I N 1.525 122.071 120.570 -0.040 0.000 2.091 151 I HA -0.349 3.821 4.170 -0.000 0.000 0.239 151 I C 2.551 178.595 176.117 -0.121 0.000 1.061 151 I CA 1.484 62.767 61.300 -0.029 0.000 1.317 151 I CB -0.519 37.511 38.000 0.051 0.000 1.031 151 I HN 0.141 nan 8.210 nan 0.000 0.401 152 A N 0.898 123.600 122.820 -0.197 0.000 1.849 152 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 152 A C 2.553 179.794 177.584 -0.571 0.000 1.202 152 A CA 2.473 54.254 52.037 -0.427 0.000 0.629 152 A CB -1.266 17.578 19.000 -0.258 0.000 0.834 152 A HN 0.476 nan 8.150 nan 0.000 0.447 153 A N -0.378 121.969 122.820 -0.789 0.000 1.986 153 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 153 A C 1.903 179.429 177.584 -0.095 0.000 1.171 153 A CA 1.979 53.651 52.037 -0.608 0.000 0.640 153 A CB -0.936 17.816 19.000 -0.413 0.000 0.811 153 A HN 0.766 nan 8.150 nan 0.000 0.451 154 N N -0.822 117.822 118.700 -0.093 0.000 2.376 154 N HA 0.087 4.827 4.740 -0.000 0.000 0.177 154 N C 1.910 177.395 175.510 -0.041 0.000 1.024 154 N CA 0.633 53.678 53.050 -0.008 0.000 0.893 154 N CB -0.105 38.375 38.487 -0.011 0.000 0.980 154 N HN 0.515 nan 8.380 nan 0.000 0.439 155 A N 0.768 123.507 122.820 -0.135 0.000 1.855 155 A HA -0.019 4.301 4.320 -0.000 0.000 0.213 155 A C 2.352 179.750 177.584 -0.309 0.000 1.195 155 A CA 0.726 52.613 52.037 -0.249 0.000 0.610 155 A CB -0.787 18.004 19.000 -0.349 0.000 0.837 155 A HN 0.033 nan 8.150 nan 0.000 0.444 156 V N 1.493 121.249 119.914 -0.264 0.000 2.250 156 V HA -0.328 3.792 4.120 -0.000 0.000 0.250 156 V C 2.589 178.702 176.094 0.032 0.000 1.060 156 V CA 2.425 64.651 62.300 -0.123 0.000 1.030 156 V CB -0.973 30.909 31.823 0.098 0.000 0.643 156 V HN 0.705 nan 8.190 nan 0.000 0.445 157 N N 0.629 119.427 118.700 0.164 0.000 2.104 157 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 157 N C 1.870 177.474 175.510 0.155 0.000 1.024 157 N CA 1.893 55.092 53.050 0.247 0.000 0.853 157 N CB -0.490 38.148 38.487 0.252 0.000 1.008 157 N HN 0.509 nan 8.380 nan 0.000 0.424 158 G N 0.805 109.695 108.800 0.150 0.000 2.422 158 G HA2 -0.117 3.842 3.960 -0.000 0.000 0.218 158 G HA3 -0.117 3.842 3.960 -0.000 0.000 0.218 158 G C 1.808 176.903 174.900 0.326 0.000 1.140 158 G CA 0.383 45.692 45.100 0.348 0.000 0.775 158 G HN 0.346 nan 8.290 nan 0.000 0.545 159 I N 0.290 120.891 120.570 0.051 0.000 2.286 159 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 159 I C 2.742 178.880 176.117 0.035 0.000 1.104 159 I CA 0.351 61.647 61.300 -0.006 0.000 1.397 159 I CB -0.305 37.597 38.000 -0.163 0.000 1.072 159 I HN 0.017 nan 8.210 nan 0.000 0.417 160 V N 1.169 121.091 119.914 0.013 0.000 2.220 160 V HA -0.335 3.785 4.120 -0.000 0.000 0.246 160 V C 2.757 178.850 176.094 -0.001 0.000 1.049 160 V CA 2.826 65.112 62.300 -0.023 0.000 1.003 160 V CB -1.346 30.455 31.823 -0.037 0.000 0.634 160 V HN 0.630 nan 8.190 nan 0.000 0.444 161 T N -2.046 112.481 114.554 -0.045 0.000 2.904 161 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 161 T C 1.617 176.188 174.700 -0.215 0.000 1.059 161 T CA 1.428 63.422 62.100 -0.177 0.000 1.137 161 T CB -0.554 68.090 68.868 -0.374 0.000 0.879 161 T HN 0.356 nan 8.240 nan 0.000 0.467 162 F N 1.710 121.679 119.950 0.031 0.000 2.710 162 F HA 0.238 4.765 4.527 -0.000 0.000 0.298 162 F C 2.401 178.203 175.800 0.003 0.000 1.137 162 F CA 0.426 58.435 58.000 0.014 0.000 1.444 162 F CB -0.093 38.897 39.000 -0.016 0.000 1.111 162 F HN 0.189 nan 8.300 nan 0.000 0.580 163 T N -3.044 111.595 114.554 0.141 0.000 2.990 163 T HA -0.058 4.292 4.350 -0.000 0.000 0.249 163 T C 0.457 175.183 174.700 0.042 0.000 1.039 163 T CA -0.022 62.123 62.100 0.075 0.000 1.036 163 T CB -0.528 68.374 68.868 0.056 0.000 0.994 163 T HN 0.195 nan 8.240 nan 0.000 0.489 164 H N 3.362 122.414 119.070 -0.029 0.000 3.659 164 H HA 0.028 4.584 4.556 -0.000 0.000 0.209 164 H C 1.033 176.340 175.328 -0.035 0.000 0.999 164 H CA 0.775 56.794 56.048 -0.049 0.000 1.398 164 H CB -0.350 29.364 29.762 -0.080 0.000 1.608 164 H HN 0.606 nan 8.280 nan 0.000 0.589 165 E N 2.018 122.084 120.200 -0.223 0.000 1.872 165 E HA -0.080 4.270 4.350 -0.000 0.000 0.230 165 E C 0.031 176.565 176.600 -0.110 0.000 1.070 165 E CA -0.127 56.127 56.400 -0.244 0.000 1.469 165 E CB -0.251 29.343 29.700 -0.177 0.000 4.011 165 E HN 0.644 nan 8.360 nan 0.000 0.938 166 Q N 2.177 121.942 119.800 -0.058 0.000 2.394 166 Q HA 0.282 4.622 4.340 -0.000 0.000 0.166 166 Q C 0.116 176.107 176.000 -0.015 0.000 1.037 166 Q CA -0.561 55.224 55.803 -0.030 0.000 1.023 166 Q CB -0.022 28.706 28.738 -0.015 0.000 2.067 166 Q HN 0.141 nan 8.270 nan 0.000 0.502 167 N N -0.076 118.620 118.700 -0.007 0.000 2.440 167 N HA -0.080 4.660 4.740 -0.000 0.000 0.265 167 N C 0.824 176.336 175.510 0.003 0.000 1.239 167 N CA -0.278 52.772 53.050 -0.001 0.000 0.909 167 N CB 0.413 38.902 38.487 0.003 0.000 1.066 167 N HN 0.555 nan 8.380 nan 0.000 0.474 168 I N 4.601 125.172 120.570 0.002 0.000 2.530 168 I HA -0.276 3.894 4.170 -0.000 0.000 0.257 168 I C 1.493 177.613 176.117 0.005 0.000 1.179 168 I CA 1.329 62.630 61.300 0.001 0.000 1.440 168 I CB -0.366 37.633 38.000 -0.003 0.000 1.087 168 I HN 0.663 nan 8.210 nan 0.000 0.440 169 N N 0.133 118.838 118.700 0.009 0.000 2.173 169 N HA -0.126 4.614 4.740 -0.000 0.000 0.184 169 N C 1.782 177.305 175.510 0.021 0.000 1.025 169 N CA 0.853 53.911 53.050 0.015 0.000 0.852 169 N CB -0.290 38.206 38.487 0.014 0.000 0.998 169 N HN 0.337 nan 8.380 nan 0.000 0.427 170 E N 1.700 121.911 120.200 0.019 0.000 2.070 170 E HA -0.141 4.209 4.350 -0.000 0.000 0.197 170 E C 2.013 178.630 176.600 0.029 0.000 1.004 170 E CA 1.009 57.423 56.400 0.024 0.000 0.805 170 E CB -0.108 29.602 29.700 0.018 0.000 0.744 170 E HN 0.286 nan 8.360 nan 0.000 0.451 171 R N 0.020 120.533 120.500 0.021 0.000 2.083 171 R HA -0.089 4.251 4.340 -0.000 0.000 0.237 171 R C 2.475 178.792 176.300 0.029 0.000 1.137 171 R CA 1.218 57.331 56.100 0.021 0.000 0.951 171 R CB -0.241 30.064 30.300 0.009 0.000 0.851 171 R HN 0.192 nan 8.270 nan 0.000 0.434 172 I N 1.137 121.723 120.570 0.026 0.000 2.286 172 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 172 I C 2.324 178.481 176.117 0.066 0.000 1.115 172 I CA 1.434 62.757 61.300 0.039 0.000 1.392 172 I CB -0.760 37.260 38.000 0.032 0.000 1.065 172 I HN 0.248 nan 8.210 nan 0.000 0.418 173 K N 1.247 121.684 120.400 0.061 0.000 2.057 173 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 173 K C 2.244 178.904 176.600 0.100 0.000 1.050 173 K CA 0.982 57.315 56.287 0.076 0.000 0.935 173 K CB 0.038 32.574 32.500 0.059 0.000 0.715 173 K HN 0.216 nan 8.250 nan 0.000 0.439 174 L N 0.493 121.769 121.223 0.090 0.000 2.017 174 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 174 L C 2.730 179.697 176.870 0.161 0.000 1.073 174 L CA 1.004 55.911 54.840 0.110 0.000 0.745 174 L CB -0.432 41.674 42.059 0.078 0.000 0.894 174 L HN 0.318 nan 8.230 nan 0.000 0.432 175 M N 0.470 120.152 119.600 0.137 0.000 2.195 175 M HA -0.238 4.242 4.480 -0.000 0.000 0.260 175 M C 1.657 178.106 176.300 0.249 0.000 1.066 175 M CA 1.939 57.349 55.300 0.183 0.000 1.089 175 M CB -0.706 31.954 32.600 0.100 0.000 1.377 175 M HN 0.207 nan 8.290 nan 0.000 0.411 176 N N -1.024 117.807 118.700 0.218 0.000 2.173 176 N HA -0.142 4.598 4.740 -0.000 0.000 0.184 176 N C 1.596 177.267 175.510 0.267 0.000 1.025 176 N CA 0.864 54.083 53.050 0.282 0.000 0.852 176 N CB -0.131 38.517 38.487 0.267 0.000 0.998 176 N HN 0.154 nan 8.380 nan 0.000 0.427 177 K N 1.213 121.742 120.400 0.215 0.000 2.113 177 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 177 K C 1.628 178.337 176.600 0.182 0.000 1.047 177 K CA 1.176 57.574 56.287 0.186 0.000 0.928 177 K CB -0.477 32.115 32.500 0.154 0.000 0.716 177 K HN 0.177 nan 8.250 nan 0.000 0.446 178 F N 0.559 120.577 119.950 0.113 0.000 2.084 178 F HA -0.103 4.424 4.527 -0.000 0.000 0.296 178 F C 1.950 177.840 175.800 0.150 0.000 1.111 178 F CA 1.808 59.874 58.000 0.110 0.000 1.224 178 F CB -0.815 38.226 39.000 0.068 0.000 0.991 178 F HN -0.011 nan 8.300 nan 0.000 0.471 179 S N 0.234 115.792 115.700 -0.236 0.000 2.407 179 S HA -0.328 4.142 4.470 -0.000 0.000 0.235 179 S C 1.953 176.388 174.600 -0.275 0.000 1.036 179 S CA 1.632 59.657 58.200 -0.291 0.000 1.013 179 S CB -0.582 62.428 63.200 -0.317 0.000 0.820 179 S HN 0.651 nan 8.310 nan 0.000 0.476 180 Q N 0.624 120.340 119.800 -0.139 0.000 1.969 180 Q HA -0.086 4.254 4.340 -0.000 0.000 0.198 180 Q C 2.080 178.049 176.000 -0.051 0.000 0.978 180 Q CA 1.309 57.112 55.803 0.000 0.000 0.830 180 Q CB -0.197 28.651 28.738 0.183 0.000 0.896 180 Q HN 0.382 nan 8.270 nan 0.000 0.431 181 I N 0.768 121.315 120.570 -0.039 0.000 2.113 181 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 181 I C 2.375 178.426 176.117 -0.110 0.000 1.057 181 I CA 1.607 62.885 61.300 -0.037 0.000 1.314 181 I CB -1.442 36.573 38.000 0.025 0.000 1.022 181 I HN 0.317 nan 8.210 nan 0.000 0.408 182 F N 1.316 121.051 119.950 -0.359 0.000 2.126 182 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 182 F C 2.467 178.052 175.800 -0.359 0.000 1.096 182 F CA 1.506 59.277 58.000 -0.381 0.000 1.255 182 F CB -0.321 38.328 39.000 -0.585 0.000 0.997 182 F HN -0.092 nan 8.300 nan 0.000 0.479 183 L N -0.348 120.689 121.223 -0.309 0.000 2.217 183 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 183 L C 1.877 178.575 176.870 -0.287 0.000 1.107 183 L CA 1.037 55.640 54.840 -0.394 0.000 0.783 183 L CB -0.592 41.309 42.059 -0.264 0.000 0.919 183 L HN 0.130 nan 8.230 nan 0.000 0.442 184 N N -0.004 118.578 118.700 -0.196 0.000 2.171 184 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 184 N C 1.867 177.261 175.510 -0.194 0.000 1.021 184 N CA 1.255 54.226 53.050 -0.132 0.000 0.854 184 N CB -0.403 38.041 38.487 -0.071 0.000 0.994 184 N HN 0.243 nan 8.380 nan 0.000 0.426 185 G N 0.839 109.471 108.800 -0.281 0.000 2.469 185 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.220 185 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.220 185 G C 0.522 175.215 174.900 -0.346 0.000 1.136 185 G CA 0.603 45.517 45.100 -0.311 0.000 0.759 185 G HN 0.170 nan 8.290 nan 0.000 0.562 186 L N 0.008 120.953 121.223 -0.463 0.000 2.466 186 L HA 0.426 4.766 4.340 -0.000 0.000 0.257 186 L C 1.230 177.971 176.870 -0.216 0.000 1.189 186 L CA -0.293 54.300 54.840 -0.410 0.000 0.813 186 L CB 0.855 42.550 42.059 -0.605 0.000 1.118 186 L HN 0.239 nan 8.230 nan 0.000 0.471 187 S N 0.000 115.620 115.700 -0.133 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 187 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 187 S CB 0.000 63.247 63.200 0.078 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517