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 3cma_1_N DATA FIRST_RESID 1 DATA SEQUENCE ATGPRYKVPM RRRREARTDY HQRLRLLKSG KPRLVARKSN KHVRAQLVTL DATA SEQUENCE GPNGDDTLAS AHSSDLAEYG WEAPTGNMPS AYLTGLLAGL RAQEAGVEEA DATA SEQUENCE VLDIGLNSPT PGSKVFAIQE GAIDAGLDIP HNDDVLADWQ RTRGAHIAEY DATA SEQUENCE DEQLEEPLYS GDFDAADLPE HFDELRETLL DGDIEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.359 177.584 -0.375 0.000 1.274 1 A CA 0.000 51.736 52.037 -0.503 0.000 0.836 1 A CB 0.000 18.619 19.000 -0.635 0.000 0.831 2 T N 0.325 114.584 114.554 -0.491 0.000 2.737 2 T HA 0.377 4.727 4.350 0.000 0.000 0.265 2 T C 1.114 175.794 174.700 -0.034 0.000 1.038 2 T CA 1.910 63.912 62.100 -0.164 0.000 1.144 2 T CB -0.248 68.602 68.868 -0.030 0.000 0.866 2 T HN 1.355 nan 8.240 nan 0.000 0.434 3 G N -0.024 108.802 108.800 0.042 0.000 2.731 3 G HA2 0.471 4.431 3.960 0.000 0.000 0.309 3 G HA3 0.471 4.431 3.960 0.000 0.000 0.309 3 G C -2.330 172.621 174.900 0.085 0.000 1.273 3 G CA -0.742 44.391 45.100 0.056 0.000 0.798 3 G HN -0.102 nan 8.290 nan 0.000 0.509 4 P HA 0.108 nan 4.420 nan 0.000 0.220 4 P C 1.590 178.928 177.300 0.063 0.000 1.152 4 P CA 0.549 63.681 63.100 0.054 0.000 0.812 4 P CB 0.310 32.030 31.700 0.032 0.000 0.792 5 R N -1.687 118.852 120.500 0.066 0.000 2.275 5 R HA 0.019 4.359 4.340 0.000 0.000 0.199 5 R C 0.386 176.711 176.300 0.042 0.000 0.989 5 R CA -0.225 55.900 56.100 0.041 0.000 1.016 5 R CB -0.477 29.839 30.300 0.027 0.000 0.918 5 R HN 0.107 nan 8.270 nan 0.000 0.473 6 Y N 1.698 121.995 120.300 -0.005 0.000 2.712 6 Y HA -0.062 4.488 4.550 0.000 0.000 0.333 6 Y C -0.270 175.626 175.900 -0.007 0.000 1.225 6 Y CA 0.322 58.419 58.100 -0.005 0.000 1.499 6 Y CB 0.475 38.932 38.460 -0.004 0.000 1.288 6 Y HN -0.213 nan 8.280 nan 0.000 0.575 7 K N 5.066 125.035 120.400 -0.718 0.000 2.293 7 K HA 0.480 4.800 4.320 0.000 0.000 0.267 7 K C -1.949 174.414 176.600 -0.394 0.000 1.010 7 K CA -0.499 55.545 56.287 -0.404 0.000 0.875 7 K CB 0.644 32.957 32.500 -0.312 0.000 1.106 7 K HN 0.438 nan 8.250 nan 0.000 0.450 8 V N 7.280 127.172 119.914 -0.036 0.000 2.394 8 V HA 0.399 4.519 4.120 0.000 0.000 0.282 8 V C -1.926 174.174 176.094 0.009 0.000 1.031 8 V CA -1.906 60.454 62.300 0.100 0.000 0.881 8 V CB 1.113 33.039 31.823 0.173 0.000 0.982 8 V HN 0.819 nan 8.190 nan 0.000 0.451 9 P HA 0.156 nan 4.420 nan 0.000 0.270 9 P C 0.043 177.322 177.300 -0.034 0.000 1.227 9 P CA -0.234 62.851 63.100 -0.026 0.000 0.788 9 P CB 0.356 32.056 31.700 -0.000 0.000 0.926 10 M N 1.329 120.872 119.600 -0.095 0.000 2.250 10 M HA -0.005 4.475 4.480 0.000 0.000 0.337 10 M C 2.001 178.289 176.300 -0.020 0.000 1.161 10 M CA 0.478 55.713 55.300 -0.108 0.000 1.088 10 M CB 0.145 32.569 32.600 -0.294 0.000 1.639 10 M HN 0.405 nan 8.290 nan 0.000 0.447 11 R N 1.951 122.458 120.500 0.012 0.000 2.133 11 R HA -0.206 4.134 4.340 0.000 0.000 0.245 11 R C 1.723 178.069 176.300 0.077 0.000 1.137 11 R CA 2.102 58.228 56.100 0.044 0.000 0.947 11 R CB -0.077 30.249 30.300 0.043 0.000 0.865 11 R HN 0.601 nan 8.270 nan 0.000 0.437 12 R N -0.300 120.279 120.500 0.131 0.000 2.357 12 R HA -0.108 4.232 4.340 0.000 0.000 0.202 12 R C 2.021 178.448 176.300 0.211 0.000 1.047 12 R CA 0.699 56.906 56.100 0.179 0.000 1.034 12 R CB -0.032 30.412 30.300 0.241 0.000 0.875 12 R HN 0.103 nan 8.270 nan 0.000 0.473 13 R N 1.417 122.021 120.500 0.173 0.000 2.074 13 R HA -0.024 4.316 4.340 0.000 0.000 0.218 13 R C 2.073 178.427 176.300 0.090 0.000 1.137 13 R CA 1.306 57.495 56.100 0.148 0.000 0.998 13 R CB -0.209 30.137 30.300 0.077 0.000 0.895 13 R HN 0.134 nan 8.270 nan 0.000 0.442 14 R N 0.303 120.843 120.500 0.066 0.000 2.200 14 R HA -0.049 4.291 4.340 0.000 0.000 0.234 14 R C 1.497 177.828 176.300 0.053 0.000 1.127 14 R CA 1.711 57.845 56.100 0.055 0.000 0.989 14 R CB -0.448 29.884 30.300 0.052 0.000 0.869 14 R HN 0.331 nan 8.270 nan 0.000 0.459 15 E N 0.795 121.030 120.200 0.059 0.000 2.358 15 E HA 0.050 4.400 4.350 0.000 0.000 0.195 15 E C 0.299 176.927 176.600 0.046 0.000 1.010 15 E CA 0.458 56.888 56.400 0.049 0.000 0.856 15 E CB 0.165 29.896 29.700 0.052 0.000 0.795 15 E HN 0.475 nan 8.360 nan 0.000 0.504 16 A N 1.071 123.925 122.820 0.057 0.000 2.800 16 A HA -0.271 4.049 4.320 0.000 0.000 0.292 16 A C 0.952 178.558 177.584 0.037 0.000 1.474 16 A CA 1.131 53.197 52.037 0.049 0.000 0.744 16 A CB -1.800 17.221 19.000 0.035 0.000 1.044 16 A HN 0.334 nan 8.150 nan 0.000 0.489 17 R N -1.344 119.181 120.500 0.042 0.000 2.412 17 R HA 0.142 4.482 4.340 0.000 0.000 0.212 17 R C -0.153 176.138 176.300 -0.016 0.000 0.878 17 R CA 0.948 57.057 56.100 0.014 0.000 1.022 17 R CB 0.691 31.000 30.300 0.015 0.000 1.265 17 R HN 0.467 nan 8.270 nan 0.000 0.620 18 T N 1.093 115.641 114.554 -0.010 0.000 2.840 18 T HA 0.092 4.442 4.350 0.000 0.000 0.287 18 T C -1.262 173.399 174.700 -0.066 0.000 0.991 18 T CA -0.623 61.392 62.100 -0.141 0.000 0.964 18 T CB 2.139 70.754 68.868 -0.422 0.000 0.954 18 T HN -0.085 nan 8.240 nan 0.000 0.438 19 D N 2.429 122.791 120.400 -0.064 0.000 2.483 19 D HA 0.112 4.752 4.640 0.000 0.000 0.220 19 D C 0.459 176.771 176.300 0.020 0.000 1.173 19 D CA -0.429 53.599 54.000 0.046 0.000 0.964 19 D CB 0.160 40.981 40.800 0.036 0.000 1.046 19 D HN 0.495 nan 8.370 nan 0.000 0.517 20 Y N 1.709 122.032 120.300 0.037 0.000 2.315 20 Y HA -0.204 4.346 4.550 0.000 0.000 0.288 20 Y C 2.365 178.236 175.900 -0.050 0.000 1.154 20 Y CA 1.168 59.257 58.100 -0.018 0.000 1.229 20 Y CB -0.101 38.326 38.460 -0.055 0.000 0.980 20 Y HN 0.615 nan 8.280 nan 0.000 0.540 21 H N -0.617 118.533 119.070 0.133 0.000 2.326 21 H HA -0.187 4.369 4.556 0.000 0.000 0.301 21 H C 2.157 177.508 175.328 0.038 0.000 1.081 21 H CA 1.844 57.937 56.048 0.075 0.000 1.334 21 H CB -0.114 29.681 29.762 0.055 0.000 1.385 21 H HN 0.447 nan 8.280 nan 0.000 0.504 22 Q N 1.123 121.003 119.800 0.133 0.000 2.123 22 Q HA -0.135 4.205 4.340 0.000 0.000 0.199 22 Q C 2.488 178.497 176.000 0.014 0.000 0.966 22 Q CA 0.970 56.810 55.803 0.060 0.000 0.845 22 Q CB 0.173 28.933 28.738 0.035 0.000 0.907 22 Q HN 0.307 nan 8.270 nan 0.000 0.439 23 R N 0.211 120.697 120.500 -0.024 0.000 2.094 23 R HA -0.221 4.119 4.340 0.000 0.000 0.239 23 R C 2.272 178.555 176.300 -0.028 0.000 1.137 23 R CA 1.739 57.799 56.100 -0.066 0.000 0.943 23 R CB -0.636 29.560 30.300 -0.173 0.000 0.850 23 R HN 0.351 nan 8.270 nan 0.000 0.433 24 L N 1.242 122.461 121.223 -0.007 0.000 1.970 24 L HA -0.155 4.186 4.340 0.000 0.000 0.212 24 L C 2.405 179.279 176.870 0.006 0.000 1.071 24 L CA 1.989 56.829 54.840 0.001 0.000 0.751 24 L CB -0.645 41.410 42.059 -0.006 0.000 0.889 24 L HN 0.163 nan 8.230 nan 0.000 0.432 25 R N -1.167 119.344 120.500 0.018 0.000 2.133 25 R HA -0.212 4.128 4.340 0.000 0.000 0.247 25 R C 2.120 178.428 176.300 0.013 0.000 1.151 25 R CA 1.669 57.782 56.100 0.022 0.000 0.971 25 R CB -0.607 29.714 30.300 0.035 0.000 0.866 25 R HN 0.298 nan 8.270 nan 0.000 0.447 26 L N 0.405 121.632 121.223 0.007 0.000 1.994 26 L HA -0.123 4.217 4.340 0.000 0.000 0.208 26 L C 1.977 178.846 176.870 -0.002 0.000 1.071 26 L CA 1.671 56.512 54.840 0.001 0.000 0.745 26 L CB -0.717 41.336 42.059 -0.010 0.000 0.892 26 L HN 0.200 nan 8.230 nan 0.000 0.431 27 L N -0.890 120.329 121.223 -0.006 0.000 2.261 27 L HA -0.239 4.101 4.340 0.000 0.000 0.216 27 L C 2.277 179.146 176.870 -0.001 0.000 1.114 27 L CA 0.947 55.784 54.840 -0.006 0.000 0.777 27 L CB -0.538 41.517 42.059 -0.007 0.000 0.910 27 L HN 0.262 nan 8.230 nan 0.000 0.440 28 K N -0.096 120.306 120.400 0.002 0.000 2.442 28 K HA -0.109 4.211 4.320 0.000 0.000 0.198 28 K C 2.242 178.843 176.600 0.002 0.000 1.044 28 K CA 1.290 57.579 56.287 0.003 0.000 0.948 28 K CB -0.067 32.437 32.500 0.006 0.000 0.762 28 K HN 0.435 nan 8.250 nan 0.000 0.472 29 S N -0.647 115.054 115.700 0.002 0.000 2.406 29 S HA -0.024 4.446 4.470 0.000 0.000 0.228 29 S C 1.768 176.368 174.600 0.000 0.000 1.020 29 S CA 0.880 59.081 58.200 0.002 0.000 0.965 29 S CB -0.164 63.037 63.200 0.003 0.000 0.798 29 S HN 0.443 nan 8.310 nan 0.000 0.488 30 G N 1.172 109.971 108.800 -0.001 0.000 2.241 30 G HA2 -0.265 3.695 3.960 0.000 0.000 0.244 30 G HA3 -0.265 3.695 3.960 0.000 0.000 0.244 30 G C 0.112 175.011 174.900 -0.002 0.000 0.998 30 G CA 0.349 45.449 45.100 -0.001 0.000 0.621 30 G HN 0.622 nan 8.290 nan 0.000 0.519 31 K N 1.060 121.459 120.400 -0.002 0.000 2.098 31 K HA 0.531 4.851 4.320 0.000 0.000 0.244 31 K C -2.473 174.124 176.600 -0.004 0.000 1.014 31 K CA -1.655 54.631 56.287 -0.002 0.000 0.917 31 K CB 0.591 33.091 32.500 0.000 0.000 1.072 31 K HN 0.065 nan 8.250 nan 0.000 0.477 32 P HA 0.190 nan 4.420 nan 0.000 0.277 32 P C -1.035 176.259 177.300 -0.009 0.000 1.240 32 P CA -0.395 62.700 63.100 -0.009 0.000 0.798 32 P CB 0.697 32.391 31.700 -0.010 0.000 0.979 33 R N 1.395 121.887 120.500 -0.013 0.000 2.349 33 R HA 0.407 4.747 4.340 0.000 0.000 0.299 33 R C -0.393 175.897 176.300 -0.018 0.000 1.027 33 R CA -0.875 55.216 56.100 -0.014 0.000 0.958 33 R CB 0.473 30.760 30.300 -0.021 0.000 1.047 33 R HN 0.358 nan 8.270 nan 0.000 0.468 34 L N 4.390 125.603 121.223 -0.015 0.000 2.407 34 L HA 0.204 4.545 4.340 0.000 0.000 0.261 34 L C -0.821 176.034 176.870 -0.026 0.000 1.108 34 L CA -0.334 54.492 54.840 -0.022 0.000 0.995 34 L CB 1.013 43.061 42.059 -0.018 0.000 1.349 34 L HN 0.322 nan 8.230 nan 0.000 0.423 35 V N 4.908 124.802 119.914 -0.032 0.000 2.400 35 V HA 0.293 4.414 4.120 0.000 0.000 0.263 35 V C 1.019 177.085 176.094 -0.046 0.000 1.026 35 V CA 0.287 62.564 62.300 -0.038 0.000 1.077 35 V CB -0.299 31.501 31.823 -0.038 0.000 1.054 35 V HN 0.849 nan 8.190 nan 0.000 0.477 36 A N 7.754 130.544 122.820 -0.050 0.000 2.249 36 A HA 0.815 5.136 4.320 0.000 0.000 0.314 36 A C 0.030 177.573 177.584 -0.069 0.000 1.290 36 A CA -0.673 51.326 52.037 -0.062 0.000 0.893 36 A CB 0.440 19.404 19.000 -0.061 0.000 1.165 36 A HN 0.651 nan 8.150 nan 0.000 0.530 37 R N 2.000 122.457 120.500 -0.071 0.000 2.744 37 R HA 0.526 4.866 4.340 0.000 0.000 0.279 37 R C -0.620 175.639 176.300 -0.068 0.000 0.977 37 R CA -0.536 55.525 56.100 -0.064 0.000 0.906 37 R CB 2.104 32.373 30.300 -0.050 0.000 1.197 37 R HN 0.838 nan 8.270 nan 0.000 0.463 38 K N 0.114 120.481 120.400 -0.054 0.000 2.393 38 K HA 0.667 4.988 4.320 0.000 0.000 0.241 38 K C -0.277 176.312 176.600 -0.020 0.000 1.055 38 K CA -0.774 55.487 56.287 -0.044 0.000 0.951 38 K CB 1.502 33.977 32.500 -0.042 0.000 1.285 38 K HN 0.466 nan 8.250 nan 0.000 0.500 39 S N -0.989 114.707 115.700 -0.006 0.000 2.578 39 S HA 0.152 4.622 4.470 0.000 0.000 0.272 39 S C -0.133 174.469 174.600 0.003 0.000 1.145 39 S CA -0.739 57.471 58.200 0.017 0.000 0.835 39 S CB 0.937 64.175 63.200 0.063 0.000 1.104 39 S HN 0.660 nan 8.310 nan 0.000 0.458 40 N N 1.778 120.480 118.700 0.004 0.000 2.094 40 N HA -0.090 4.650 4.740 0.000 0.000 0.191 40 N C 1.125 176.612 175.510 -0.038 0.000 1.023 40 N CA 1.565 54.609 53.050 -0.009 0.000 0.857 40 N CB -0.172 38.314 38.487 -0.002 0.000 1.013 40 N HN 0.561 nan 8.380 nan 0.000 0.426 41 K N -1.201 119.154 120.400 -0.075 0.000 2.313 41 K HA 0.120 4.440 4.320 0.000 0.000 0.197 41 K C 0.398 176.776 176.600 -0.369 0.000 1.061 41 K CA 0.349 56.499 56.287 -0.227 0.000 0.980 41 K CB 0.473 32.785 32.500 -0.313 0.000 0.888 41 K HN 0.208 nan 8.250 nan 0.000 0.502 42 H N -0.576 118.504 119.070 0.018 0.000 2.754 42 H HA 0.474 5.030 4.556 0.000 0.000 0.352 42 H C -0.753 174.502 175.328 -0.121 0.000 1.213 42 H CA -0.746 55.283 56.048 -0.031 0.000 1.244 42 H CB 1.852 31.629 29.762 0.025 0.000 1.843 42 H HN -0.284 nan 8.280 nan 0.000 0.587 43 V N 0.731 120.605 119.914 -0.065 0.000 2.876 43 V HA 0.482 4.602 4.120 0.000 0.000 0.312 43 V C -0.368 175.532 176.094 -0.323 0.000 1.085 43 V CA -0.851 61.361 62.300 -0.147 0.000 0.945 43 V CB 2.925 34.696 31.823 -0.087 0.000 1.017 43 V HN 0.706 nan 8.190 nan 0.000 0.428 44 R N 2.368 122.726 120.500 -0.237 0.000 2.548 44 R HA 0.814 5.154 4.340 0.000 0.000 0.280 44 R C -1.426 174.799 176.300 -0.124 0.000 1.061 44 R CA -0.234 55.728 56.100 -0.230 0.000 0.915 44 R CB 1.950 32.115 30.300 -0.225 0.000 1.210 44 R HN 0.970 nan 8.270 nan 0.000 0.442 45 A N 3.858 126.617 122.820 -0.102 0.000 2.330 45 A HA 0.555 4.875 4.320 0.000 0.000 0.313 45 A C -1.241 176.310 177.584 -0.056 0.000 1.124 45 A CA -0.644 51.346 52.037 -0.078 0.000 0.774 45 A CB 1.676 20.622 19.000 -0.089 0.000 1.198 45 A HN 0.748 nan 8.150 nan 0.000 0.465 46 Q N 1.882 121.655 119.800 -0.046 0.000 2.285 46 Q HA 0.403 4.743 4.340 0.000 0.000 0.269 46 Q C -1.313 174.667 176.000 -0.032 0.000 1.030 46 Q CA -0.726 55.057 55.803 -0.033 0.000 0.788 46 Q CB 2.505 31.228 28.738 -0.025 0.000 1.266 46 Q HN 0.579 nan 8.270 nan 0.000 0.438 47 L N 3.532 124.737 121.223 -0.029 0.000 2.283 47 L HA 0.402 4.742 4.340 0.000 0.000 0.287 47 L C -0.463 176.395 176.870 -0.021 0.000 1.073 47 L CA -0.116 54.709 54.840 -0.026 0.000 0.822 47 L CB 0.792 42.836 42.059 -0.025 0.000 1.186 47 L HN 0.453 nan 8.230 nan 0.000 0.436 48 V N 3.233 123.135 119.914 -0.020 0.000 2.667 48 V HA 0.583 4.703 4.120 0.000 0.000 0.308 48 V C 0.328 176.412 176.094 -0.016 0.000 1.048 48 V CA -0.492 61.797 62.300 -0.019 0.000 0.928 48 V CB 2.216 34.026 31.823 -0.023 0.000 1.004 48 V HN 0.775 nan 8.190 nan 0.000 0.444 49 T N 3.296 117.842 114.554 -0.013 0.000 2.906 49 T HA 0.580 4.930 4.350 0.000 0.000 0.295 49 T C -0.926 173.769 174.700 -0.009 0.000 1.061 49 T CA -0.424 61.670 62.100 -0.010 0.000 1.000 49 T CB 1.436 70.299 68.868 -0.008 0.000 1.103 49 T HN 0.393 nan 8.240 nan 0.000 0.486 50 L N 2.867 124.085 121.223 -0.007 0.000 2.426 50 L HA 0.666 5.006 4.340 0.000 0.000 0.271 50 L C 0.676 177.544 176.870 -0.002 0.000 1.169 50 L CA 0.786 55.623 54.840 -0.005 0.000 0.836 50 L CB 0.583 42.640 42.059 -0.003 0.000 1.112 50 L HN 0.805 nan 8.230 nan 0.000 0.465 51 G N 3.231 112.031 108.800 0.000 0.000 2.680 51 G HA2 0.550 4.511 3.960 0.000 0.000 0.290 51 G HA3 0.550 4.511 3.960 0.000 0.000 0.290 51 G C -2.357 172.546 174.900 0.004 0.000 1.355 51 G CA -0.681 44.420 45.100 0.001 0.000 0.903 51 G HN 0.482 nan 8.290 nan 0.000 0.474 52 P HA 0.045 nan 4.420 nan 0.000 0.223 52 P C 0.752 178.056 177.300 0.007 0.000 1.151 52 P CA 0.818 63.921 63.100 0.005 0.000 0.787 52 P CB 0.392 32.094 31.700 0.003 0.000 0.788 53 N N -1.386 117.318 118.700 0.007 0.000 2.160 53 N HA 0.285 5.025 4.740 0.000 0.000 0.226 53 N C 0.675 176.192 175.510 0.011 0.000 1.256 53 N CA 0.527 53.582 53.050 0.009 0.000 0.890 53 N CB 1.809 40.300 38.487 0.007 0.000 1.116 53 N HN 0.106 nan 8.380 nan 0.000 0.517 54 G N 0.164 108.970 108.800 0.010 0.000 2.369 54 G HA2 -0.061 3.899 3.960 0.000 0.000 0.293 54 G HA3 -0.061 3.899 3.960 0.000 0.000 0.293 54 G C -1.991 172.911 174.900 0.003 0.000 1.301 54 G CA -0.832 44.274 45.100 0.010 0.000 0.913 54 G HN -0.081 nan 8.290 nan 0.000 0.540 55 D N 0.390 120.790 120.400 -0.001 0.000 2.357 55 D HA 0.435 5.075 4.640 0.000 0.000 0.242 55 D C -0.568 175.728 176.300 -0.006 0.000 1.153 55 D CA 0.358 54.354 54.000 -0.007 0.000 0.918 55 D CB 1.030 41.821 40.800 -0.015 0.000 1.181 55 D HN 0.286 nan 8.370 nan 0.000 0.435 56 D N 0.262 120.658 120.400 -0.007 0.000 2.505 56 D HA 0.216 4.856 4.640 0.000 0.000 0.249 56 D C -0.574 175.721 176.300 -0.009 0.000 1.082 56 D CA -0.300 53.696 54.000 -0.006 0.000 0.839 56 D CB 1.739 42.536 40.800 -0.005 0.000 1.317 56 D HN 0.020 nan 8.370 nan 0.000 0.497 57 T N 2.794 117.343 114.554 -0.008 0.000 2.738 57 T HA 0.157 4.507 4.350 0.000 0.000 0.298 57 T C 1.432 176.127 174.700 -0.009 0.000 0.962 57 T CA -0.375 61.719 62.100 -0.010 0.000 0.972 57 T CB 0.844 69.707 68.868 -0.009 0.000 0.928 57 T HN 0.088 nan 8.240 nan 0.000 0.474 58 L N 2.653 123.869 121.223 -0.011 0.000 2.249 58 L HA 0.471 4.811 4.340 0.000 0.000 0.207 58 L C 1.187 178.050 176.870 -0.011 0.000 1.090 58 L CA 0.701 55.535 54.840 -0.010 0.000 0.802 58 L CB -0.341 41.712 42.059 -0.011 0.000 0.947 58 L HN 0.749 nan 8.230 nan 0.000 0.453 59 A N -1.621 121.190 122.820 -0.015 0.000 2.589 59 A HA 0.760 5.081 4.320 0.000 0.000 0.296 59 A C -0.769 176.802 177.584 -0.022 0.000 1.062 59 A CA 0.080 52.106 52.037 -0.018 0.000 0.686 59 A CB 1.340 20.327 19.000 -0.022 0.000 1.282 59 A HN 0.019 nan 8.150 nan 0.000 0.404 60 S N -0.293 115.394 115.700 -0.022 0.000 2.567 60 S HA 0.926 5.396 4.470 0.000 0.000 0.270 60 S C -0.716 173.868 174.600 -0.026 0.000 1.152 60 S CA -0.091 58.094 58.200 -0.025 0.000 0.835 60 S CB 1.194 64.387 63.200 -0.011 0.000 1.115 60 S HN 2.539 nan 8.310 nan 0.000 0.459 61 A N 1.419 124.218 122.820 -0.036 0.000 2.475 61 A HA 0.855 5.175 4.320 0.000 0.000 0.301 61 A C -1.325 176.255 177.584 -0.006 0.000 1.059 61 A CA -0.533 51.480 52.037 -0.039 0.000 0.710 61 A CB 1.515 20.455 19.000 -0.100 0.000 1.288 61 A HN 1.046 nan 8.150 nan 0.000 0.408 62 H N 0.967 119.981 119.070 -0.093 0.000 2.717 62 H HA 0.403 4.959 4.556 0.000 0.000 0.366 62 H C 1.101 176.369 175.328 -0.100 0.000 1.132 62 H CA 0.215 56.206 56.048 -0.094 0.000 1.180 62 H CB 2.455 32.152 29.762 -0.108 0.000 1.678 62 H HN 0.746 nan 8.280 nan 0.000 0.537 63 S N 2.116 117.809 115.700 -0.012 0.000 2.440 63 S HA -0.216 4.254 4.470 0.000 0.000 0.238 63 S C 2.020 176.754 174.600 0.224 0.000 1.010 63 S CA 1.383 59.635 58.200 0.086 0.000 0.972 63 S CB -0.303 62.973 63.200 0.126 0.000 0.774 63 S HN 0.618 nan 8.310 nan 0.000 0.501 64 S N 3.530 119.440 115.700 0.350 0.000 2.345 64 S HA -0.193 4.277 4.470 0.000 0.000 0.220 64 S C 1.539 176.174 174.600 0.057 0.000 1.031 64 S CA 1.152 59.372 58.200 0.034 0.000 0.996 64 S CB -1.063 61.900 63.200 -0.395 0.000 0.882 64 S HN 0.777 nan 8.310 nan 0.000 0.445 65 D N 1.043 121.465 120.400 0.036 0.000 2.348 65 D HA 0.004 4.644 4.640 0.000 0.000 0.248 65 D C 1.492 177.865 176.300 0.121 0.000 1.142 65 D CA 0.029 54.077 54.000 0.079 0.000 0.904 65 D CB 0.007 40.847 40.800 0.066 0.000 0.901 65 D HN 0.409 nan 8.370 nan 0.000 0.523 66 L N 0.923 122.190 121.223 0.073 0.000 2.249 66 L HA 0.186 4.526 4.340 0.000 0.000 0.207 66 L C 2.390 179.369 176.870 0.181 0.000 1.090 66 L CA 1.028 55.859 54.840 -0.015 0.000 0.802 66 L CB -0.524 41.408 42.059 -0.212 0.000 0.947 66 L HN 0.066 nan 8.230 nan 0.000 0.453 67 A N -0.671 122.300 122.820 0.252 0.000 1.940 67 A HA -0.275 4.045 4.320 0.000 0.000 0.219 67 A C 2.209 179.957 177.584 0.273 0.000 1.176 67 A CA 1.650 53.874 52.037 0.311 0.000 0.631 67 A CB -0.767 18.372 19.000 0.233 0.000 0.814 67 A HN 0.593 nan 8.150 nan 0.000 0.446 68 E N -1.753 118.601 120.200 0.256 0.000 2.448 68 E HA -0.224 4.126 4.350 0.000 0.000 0.203 68 E C 0.388 177.020 176.600 0.053 0.000 1.046 68 E CA 1.120 57.613 56.400 0.155 0.000 0.871 68 E CB -0.131 29.658 29.700 0.148 0.000 0.790 68 E HN 0.799 nan 8.360 nan 0.000 0.545 69 Y N -1.518 118.835 120.300 0.087 0.000 2.500 69 Y HA 0.351 4.901 4.550 0.000 0.000 0.246 69 Y C 1.053 177.038 175.900 0.142 0.000 1.146 69 Y CA 0.200 58.352 58.100 0.086 0.000 1.230 69 Y CB 1.780 40.270 38.460 0.050 0.000 1.214 69 Y HN 0.096 nan 8.280 nan 0.000 0.526 70 G N -1.013 107.981 108.800 0.324 0.000 2.189 70 G HA2 -0.188 3.772 3.960 0.000 0.000 0.113 70 G HA3 -0.188 3.772 3.960 0.000 0.000 0.113 70 G C -0.587 174.611 174.900 0.496 0.000 1.038 70 G CA -0.764 44.545 45.100 0.348 0.000 0.704 70 G HN 0.236 nan 8.290 nan 0.000 0.490 71 W N 0.639 122.021 121.300 0.138 0.000 2.520 71 W HA 0.652 5.312 4.660 0.000 0.000 0.323 71 W C 0.371 176.926 176.519 0.061 0.000 1.062 71 W CA -0.497 56.855 57.345 0.012 0.000 1.215 71 W CB 1.709 31.135 29.460 -0.057 0.000 1.340 71 W HN 0.252 nan 8.180 nan 0.000 0.516 72 E N 3.142 123.159 120.200 -0.304 0.000 2.571 72 E HA 0.199 4.549 4.350 0.000 0.000 0.222 72 E C 0.356 176.459 176.600 -0.828 0.000 0.904 72 E CA 0.117 56.361 56.400 -0.259 0.000 1.157 72 E CB 0.707 30.498 29.700 0.151 0.000 1.158 72 E HN 0.355 nan 8.360 nan 0.000 0.540 73 A N 1.834 123.653 122.820 -1.668 0.000 2.267 73 A HA 0.482 4.802 4.320 0.000 0.000 0.271 73 A C -2.205 174.905 177.584 -0.790 0.000 1.131 73 A CA -1.048 49.953 52.037 -1.726 0.000 0.818 73 A CB -0.214 17.676 19.000 -1.849 0.000 1.118 73 A HN 0.040 nan 8.150 nan 0.000 0.501 74 P HA 0.123 nan 4.420 nan 0.000 0.281 74 P C 0.725 178.057 177.300 0.054 0.000 1.274 74 P CA 1.175 64.124 63.100 -0.252 0.000 0.794 74 P CB 0.314 31.867 31.700 -0.245 0.000 1.201 75 T N -6.316 108.264 114.554 0.043 0.000 2.993 75 T HA 0.180 4.530 4.350 0.000 0.000 0.260 75 T C 1.607 176.335 174.700 0.048 0.000 0.939 75 T CA 0.304 62.479 62.100 0.124 0.000 0.886 75 T CB -0.698 68.264 68.868 0.157 0.000 1.209 75 T HN 0.387 nan 8.240 nan 0.000 0.518 76 G N 2.563 111.359 108.800 -0.008 0.000 2.882 76 G HA2 0.184 4.144 3.960 0.000 0.000 0.206 76 G HA3 0.184 4.144 3.960 0.000 0.000 0.206 76 G C 0.319 175.249 174.900 0.050 0.000 1.155 76 G CA 0.117 45.216 45.100 -0.001 0.000 0.800 76 G HN 0.774 nan 8.290 nan 0.000 0.524 77 N N -1.484 117.272 118.700 0.093 0.000 0.000 77 N HA 0.845 5.585 4.740 0.000 0.000 0.000 77 N C -0.185 175.396 175.510 0.118 0.000 0.000 77 N CA -0.772 52.352 53.050 0.124 0.000 0.000 77 N CB 1.041 39.631 38.487 0.171 0.000 0.000 77 N HN 0.128 nan 8.380 nan 0.000 0.000 78 M N -2.759 nan 119.600 nan 0.000 0.000 78 M HA 0.289 4.769 4.480 0.000 0.000 0.000 78 M C -2.548 173.800 176.300 0.080 0.000 0.000 78 M CA -1.256 54.126 55.300 0.137 0.000 0.000 78 M CB -0.432 32.237 32.600 0.114 0.000 0.000 78 M HN 0.332 nan 8.290 nan 0.000 0.000 79 P HA -0.087 nan 4.420 nan 0.000 0.218 79 P C 1.512 178.904 177.300 0.152 0.000 1.148 79 P CA 2.513 65.599 63.100 -0.023 0.000 0.822 79 P CB 0.274 32.009 31.700 0.058 0.000 0.784 80 S N -0.521 115.258 115.700 0.132 0.000 2.353 80 S HA -0.208 4.262 4.470 0.000 0.000 0.222 80 S C 2.004 176.579 174.600 -0.041 0.000 1.035 80 S CA 1.588 59.766 58.200 -0.037 0.000 1.025 80 S CB -1.163 62.096 63.200 0.099 0.000 0.902 80 S HN 0.077 nan 8.310 nan 0.000 0.440 81 A N 0.578 123.418 122.820 0.033 0.000 1.873 81 A HA -0.154 4.167 4.320 0.000 0.000 0.218 81 A C 2.058 179.671 177.584 0.049 0.000 1.193 81 A CA 2.078 54.127 52.037 0.021 0.000 0.629 81 A CB -1.599 17.424 19.000 0.038 0.000 0.826 81 A HN 0.816 nan 8.150 nan 0.000 0.447 82 Y N 0.564 120.880 120.300 0.027 0.000 2.053 82 Y HA -0.264 4.286 4.550 0.000 0.000 0.277 82 Y C 2.064 177.994 175.900 0.050 0.000 1.159 82 Y CA 2.232 60.387 58.100 0.092 0.000 1.125 82 Y CB -0.423 38.168 38.460 0.219 0.000 0.969 82 Y HN 0.231 nan 8.280 nan 0.000 0.492 83 L N -0.591 120.798 121.223 0.277 0.000 2.081 83 L HA -0.291 4.049 4.340 0.000 0.000 0.212 83 L C 2.354 179.105 176.870 -0.199 0.000 1.080 83 L CA 1.875 56.716 54.840 0.001 0.000 0.754 83 L CB -0.996 40.943 42.059 -0.200 0.000 0.893 83 L HN 0.310 nan 8.230 nan 0.000 0.433 84 T N -0.409 114.032 114.554 -0.188 0.000 2.746 84 T HA -0.123 4.227 4.350 0.000 0.000 0.267 84 T C 1.857 176.443 174.700 -0.190 0.000 1.039 84 T CA 1.366 63.352 62.100 -0.191 0.000 1.142 84 T CB -0.519 68.256 68.868 -0.156 0.000 0.866 84 T HN 0.575 nan 8.240 nan 0.000 0.444 85 G N 1.390 110.067 108.800 -0.204 0.000 2.422 85 G HA2 -0.145 3.815 3.960 0.000 0.000 0.218 85 G HA3 -0.145 3.815 3.960 0.000 0.000 0.218 85 G C 1.526 176.276 174.900 -0.250 0.000 1.146 85 G CA 0.755 45.727 45.100 -0.214 0.000 0.769 85 G HN 0.407 nan 8.290 nan 0.000 0.547 86 L N 0.146 121.168 121.223 -0.336 0.000 2.027 86 L HA 0.081 4.421 4.340 0.000 0.000 0.206 86 L C 2.510 179.260 176.870 -0.201 0.000 1.074 86 L CA 1.519 56.189 54.840 -0.284 0.000 0.745 86 L CB -0.709 41.180 42.059 -0.283 0.000 0.898 86 L HN 0.183 nan 8.230 nan 0.000 0.433 87 L N 0.216 121.306 121.223 -0.221 0.000 1.989 87 L HA -0.136 4.204 4.340 0.000 0.000 0.211 87 L C 2.549 179.323 176.870 -0.160 0.000 1.071 87 L CA 2.329 57.032 54.840 -0.227 0.000 0.749 87 L CB -1.413 40.465 42.059 -0.301 0.000 0.890 87 L HN 0.315 nan 8.230 nan 0.000 0.431 88 A N -0.627 122.106 122.820 -0.144 0.000 1.908 88 A HA -0.104 4.216 4.320 0.000 0.000 0.218 88 A C 2.354 179.884 177.584 -0.090 0.000 1.181 88 A CA 1.751 53.726 52.037 -0.102 0.000 0.627 88 A CB -1.640 17.303 19.000 -0.095 0.000 0.818 88 A HN 0.565 nan 8.150 nan 0.000 0.445 89 G N -0.093 108.642 108.800 -0.108 0.000 2.446 89 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 89 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 89 G C 1.561 176.417 174.900 -0.073 0.000 1.168 89 G CA 1.096 46.142 45.100 -0.091 0.000 0.771 89 G HN 0.446 nan 8.290 nan 0.000 0.551 90 L N -0.252 120.922 121.223 -0.081 0.000 2.042 90 L HA -0.096 4.244 4.340 0.000 0.000 0.210 90 L C 3.168 180.013 176.870 -0.041 0.000 1.076 90 L CA 1.287 56.093 54.840 -0.057 0.000 0.749 90 L CB -0.392 41.630 42.059 -0.063 0.000 0.893 90 L HN 0.151 nan 8.230 nan 0.000 0.432 91 R N -0.110 120.362 120.500 -0.047 0.000 2.096 91 R HA -0.121 4.219 4.340 0.000 0.000 0.235 91 R C 2.457 178.742 176.300 -0.024 0.000 1.127 91 R CA 1.199 57.282 56.100 -0.028 0.000 0.968 91 R CB -0.483 29.798 30.300 -0.031 0.000 0.861 91 R HN 0.376 nan 8.270 nan 0.000 0.440 92 A N 1.085 123.885 122.820 -0.033 0.000 1.877 92 A HA -0.189 4.131 4.320 0.000 0.000 0.216 92 A C 2.049 179.620 177.584 -0.022 0.000 1.186 92 A CA 1.082 53.103 52.037 -0.028 0.000 0.620 92 A CB -0.323 18.657 19.000 -0.034 0.000 0.822 92 A HN 0.200 nan 8.150 nan 0.000 0.443 93 Q N -0.382 119.404 119.800 -0.024 0.000 2.112 93 Q HA -0.209 4.131 4.340 0.000 0.000 0.206 93 Q C 1.913 177.906 176.000 -0.012 0.000 0.987 93 Q CA 1.550 57.342 55.803 -0.018 0.000 0.858 93 Q CB -0.408 28.318 28.738 -0.020 0.000 0.905 93 Q HN 0.633 nan 8.270 nan 0.000 0.420 94 E N 0.290 120.484 120.200 -0.010 0.000 2.118 94 E HA -0.123 4.227 4.350 0.000 0.000 0.195 94 E C 1.488 178.086 176.600 -0.004 0.000 0.992 94 E CA 1.125 57.523 56.400 -0.004 0.000 0.804 94 E CB -0.113 29.587 29.700 -0.000 0.000 0.741 94 E HN 0.318 nan 8.360 nan 0.000 0.458 95 A N -0.599 122.217 122.820 -0.007 0.000 2.259 95 A HA 0.333 4.653 4.320 0.000 0.000 0.208 95 A C 1.621 179.201 177.584 -0.006 0.000 1.201 95 A CA 1.105 53.139 52.037 -0.006 0.000 0.824 95 A CB -0.182 18.813 19.000 -0.007 0.000 0.838 95 A HN 0.284 nan 8.150 nan 0.000 0.485 96 G N -1.539 107.257 108.800 -0.007 0.000 2.241 96 G HA2 -0.245 3.715 3.960 0.000 0.000 0.244 96 G HA3 -0.245 3.715 3.960 0.000 0.000 0.244 96 G C 0.368 175.263 174.900 -0.008 0.000 0.998 96 G CA 0.035 45.132 45.100 -0.006 0.000 0.621 96 G HN 0.802 nan 8.290 nan 0.000 0.519 97 V N 1.133 121.041 119.914 -0.010 0.000 2.617 97 V HA 0.244 4.364 4.120 0.000 0.000 0.304 97 V C 1.298 177.385 176.094 -0.012 0.000 1.040 97 V CA 1.826 64.119 62.300 -0.011 0.000 1.149 97 V CB 1.220 33.035 31.823 -0.015 0.000 0.914 97 V HN 0.574 nan 8.190 nan 0.000 0.487 98 E N 2.080 122.274 120.200 -0.010 0.000 2.444 98 E HA 0.143 4.493 4.350 0.000 0.000 0.209 98 E C 0.224 176.819 176.600 -0.008 0.000 0.806 98 E CA 0.021 56.415 56.400 -0.010 0.000 1.240 98 E CB 0.862 30.558 29.700 -0.007 0.000 1.238 98 E HN 0.929 nan 8.360 nan 0.000 0.591 99 E N 0.477 120.673 120.200 -0.006 0.000 2.367 99 E HA 0.790 5.141 4.350 0.000 0.000 0.273 99 E C -1.105 175.494 176.600 -0.003 0.000 0.903 99 E CA -1.131 55.268 56.400 -0.002 0.000 0.764 99 E CB 2.615 32.316 29.700 0.002 0.000 1.252 99 E HN 0.016 nan 8.360 nan 0.000 0.446 100 A N 1.098 123.920 122.820 0.002 0.000 2.588 100 A HA 0.652 4.972 4.320 0.000 0.000 0.290 100 A C -1.544 176.047 177.584 0.012 0.000 1.136 100 A CA -0.719 51.319 52.037 0.002 0.000 0.681 100 A CB 1.898 20.895 19.000 -0.006 0.000 1.282 100 A HN 0.341 nan 8.150 nan 0.000 0.421 101 V N 0.984 120.905 119.914 0.011 0.000 2.531 101 V HA 0.390 4.510 4.120 0.000 0.000 0.301 101 V C -0.638 175.470 176.094 0.023 0.000 1.034 101 V CA -0.488 61.825 62.300 0.021 0.000 0.865 101 V CB 1.473 33.305 31.823 0.014 0.000 0.995 101 V HN 0.867 nan 8.190 nan 0.000 0.424 102 L N 4.829 126.079 121.223 0.044 0.000 2.597 102 L HA 0.272 4.612 4.340 0.000 0.000 0.271 102 L C 0.114 177.005 176.870 0.035 0.000 1.157 102 L CA 0.749 55.620 54.840 0.051 0.000 0.928 102 L CB 0.111 42.234 42.059 0.107 0.000 1.216 102 L HN 0.721 nan 8.230 nan 0.000 0.481 103 D N 5.737 126.142 120.400 0.007 0.000 2.412 103 D HA 0.123 4.763 4.640 0.000 0.000 0.224 103 D C 0.617 176.902 176.300 -0.026 0.000 1.093 103 D CA -0.384 53.610 54.000 -0.010 0.000 0.850 103 D CB 0.702 41.487 40.800 -0.025 0.000 1.046 103 D HN 0.643 nan 8.370 nan 0.000 0.507 104 I N 1.396 121.947 120.570 -0.032 0.000 3.864 104 I HA 0.395 4.565 4.170 0.000 0.000 0.326 104 I C 1.122 177.198 176.117 -0.067 0.000 1.444 104 I CA -0.469 60.790 61.300 -0.068 0.000 1.195 104 I CB -0.063 37.865 38.000 -0.119 0.000 1.124 104 I HN 0.400 nan 8.210 nan 0.000 0.407 105 G N 2.789 111.557 108.800 -0.054 0.000 2.661 105 G HA2 -0.338 3.622 3.960 0.000 0.000 0.327 105 G HA3 -0.338 3.622 3.960 0.000 0.000 0.327 105 G C 0.387 175.259 174.900 -0.046 0.000 1.320 105 G CA 0.721 45.789 45.100 -0.053 0.000 0.997 105 G HN 0.455 nan 8.290 nan 0.000 0.543 106 L N 1.517 122.715 121.223 -0.042 0.000 2.737 106 L HA 0.249 4.589 4.340 0.000 0.000 0.236 106 L C 0.774 177.618 176.870 -0.043 0.000 1.219 106 L CA -0.261 54.559 54.840 -0.033 0.000 1.021 106 L CB -0.787 41.260 42.059 -0.020 0.000 1.291 106 L HN 0.296 nan 8.230 nan 0.000 0.470 107 N N -1.038 117.624 118.700 -0.064 0.000 2.458 107 N HA 0.289 5.029 4.740 0.000 0.000 0.271 107 N C -0.335 175.119 175.510 -0.094 0.000 1.210 107 N CA -0.214 52.784 53.050 -0.087 0.000 0.978 107 N CB 1.127 39.540 38.487 -0.124 0.000 1.206 107 N HN -0.091 nan 8.380 nan 0.000 0.536 108 S N 0.755 116.392 115.700 -0.105 0.000 2.541 108 S HA 0.333 4.803 4.470 0.000 0.000 0.283 108 S C -2.189 172.320 174.600 -0.150 0.000 1.196 108 S CA -0.984 57.163 58.200 -0.089 0.000 1.062 108 S CB 1.459 64.626 63.200 -0.054 0.000 1.009 108 S HN 0.413 nan 8.310 nan 0.000 0.502 109 P HA 0.088 nan 4.420 nan 0.000 0.269 109 P C -0.443 176.945 177.300 0.146 0.000 1.601 109 P CA 0.052 63.146 63.100 -0.009 0.000 0.831 109 P CB -0.841 30.962 31.700 0.172 0.000 1.688 110 T N 2.275 116.833 114.554 0.006 0.000 2.902 110 T HA 0.083 4.433 4.350 0.000 0.000 0.301 110 T C -2.217 172.618 174.700 0.225 0.000 1.012 110 T CA -0.802 61.344 62.100 0.077 0.000 1.151 110 T CB -0.309 68.560 68.868 0.001 0.000 0.946 110 T HN 0.039 nan 8.240 nan 0.000 0.542 111 P HA 0.211 nan 4.420 nan 0.000 0.264 111 P C 1.061 178.468 177.300 0.178 0.000 1.193 111 P CA 0.748 63.976 63.100 0.214 0.000 0.763 111 P CB 0.323 32.079 31.700 0.095 0.000 0.810 112 G N 1.840 110.779 108.800 0.232 0.000 2.179 112 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 112 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 112 G C 0.497 175.471 174.900 0.124 0.000 0.977 112 G CA 0.114 45.299 45.100 0.141 0.000 0.641 112 G HN 0.562 nan 8.290 nan 0.000 0.533 113 S N -0.121 115.668 115.700 0.148 0.000 2.580 113 S HA 0.278 4.748 4.470 0.000 0.000 0.266 113 S C 1.584 176.189 174.600 0.009 0.000 1.354 113 S CA 0.496 58.696 58.200 -0.000 0.000 1.008 113 S CB 1.073 64.182 63.200 -0.151 0.000 0.898 113 S HN 0.468 nan 8.310 nan 0.000 0.555 114 K N 0.795 121.176 120.400 -0.032 0.000 2.097 114 K HA -0.115 4.205 4.320 0.000 0.000 0.206 114 K C 1.996 178.581 176.600 -0.024 0.000 1.049 114 K CA 1.405 57.688 56.287 -0.007 0.000 0.933 114 K CB -0.541 31.950 32.500 -0.016 0.000 0.717 114 K HN 0.606 nan 8.250 nan 0.000 0.442 115 V N -1.656 118.185 119.914 -0.122 0.000 2.759 115 V HA -0.148 3.972 4.120 0.000 0.000 0.256 115 V C 1.691 177.754 176.094 -0.052 0.000 1.080 115 V CA 1.371 63.584 62.300 -0.146 0.000 1.101 115 V CB -0.788 30.880 31.823 -0.257 0.000 0.698 115 V HN 0.178 nan 8.190 nan 0.000 0.477 116 F N 0.551 120.505 119.950 0.007 0.000 2.387 116 F HA 0.331 4.858 4.527 0.000 0.000 0.294 116 F C 2.692 178.513 175.800 0.036 0.000 1.093 116 F CA 0.493 58.504 58.000 0.018 0.000 1.420 116 F CB -0.110 38.905 39.000 0.024 0.000 1.086 116 F HN 0.251 nan 8.300 nan 0.000 0.531 117 A N 1.002 123.960 122.820 0.230 0.000 1.877 117 A HA -0.164 4.156 4.320 0.000 0.000 0.216 117 A C 2.081 179.752 177.584 0.144 0.000 1.186 117 A CA 1.370 53.540 52.037 0.221 0.000 0.620 117 A CB -0.982 18.126 19.000 0.181 0.000 0.822 117 A HN 0.355 nan 8.150 nan 0.000 0.443 118 I N -0.588 120.018 120.570 0.060 0.000 2.151 118 I HA -0.363 3.807 4.170 0.000 0.000 0.243 118 I C 2.853 178.940 176.117 -0.051 0.000 1.080 118 I CA 2.062 63.342 61.300 -0.033 0.000 1.339 118 I CB -0.519 37.457 38.000 -0.039 0.000 1.039 118 I HN 0.564 nan 8.210 nan 0.000 0.409 119 Q N 1.092 120.912 119.800 0.034 0.000 2.045 119 Q HA -0.326 4.014 4.340 0.000 0.000 0.206 119 Q C 2.149 178.119 176.000 -0.049 0.000 0.991 119 Q CA 2.431 58.249 55.803 0.025 0.000 0.851 119 Q CB -0.172 28.648 28.738 0.136 0.000 0.911 119 Q HN 0.496 nan 8.270 nan 0.000 0.418 120 E N -1.013 119.185 120.200 -0.003 0.000 2.118 120 E HA -0.192 4.158 4.350 0.000 0.000 0.195 120 E C 1.826 178.341 176.600 -0.141 0.000 0.992 120 E CA 1.335 57.725 56.400 -0.016 0.000 0.804 120 E CB -0.432 29.383 29.700 0.191 0.000 0.741 120 E HN 0.538 nan 8.360 nan 0.000 0.458 121 G N 0.572 109.128 108.800 -0.406 0.000 2.433 121 G HA2 -0.278 3.682 3.960 0.000 0.000 0.216 121 G HA3 -0.278 3.682 3.960 0.000 0.000 0.216 121 G C 1.687 176.360 174.900 -0.378 0.000 1.186 121 G CA 0.999 45.612 45.100 -0.811 0.000 0.779 121 G HN 0.433 nan 8.290 nan 0.000 0.543 122 A N 0.623 123.294 122.820 -0.248 0.000 1.933 122 A HA 0.037 4.357 4.320 0.000 0.000 0.218 122 A C 2.409 179.914 177.584 -0.131 0.000 1.175 122 A CA 1.335 53.276 52.037 -0.160 0.000 0.628 122 A CB -0.329 18.603 19.000 -0.112 0.000 0.814 122 A HN 0.411 nan 8.150 nan 0.000 0.444 123 I N -0.473 120.011 120.570 -0.143 0.000 2.252 123 I HA -0.213 3.957 4.170 0.000 0.000 0.245 123 I C 1.870 177.917 176.117 -0.117 0.000 1.102 123 I CA 1.566 62.782 61.300 -0.141 0.000 1.385 123 I CB -0.578 37.275 38.000 -0.245 0.000 1.064 123 I HN 0.199 nan 8.210 nan 0.000 0.414 124 D N 1.352 121.682 120.400 -0.116 0.000 2.182 124 D HA -0.134 4.506 4.640 0.000 0.000 0.201 124 D C 2.051 178.316 176.300 -0.058 0.000 0.986 124 D CA 1.280 55.241 54.000 -0.064 0.000 0.847 124 D CB -0.107 40.699 40.800 0.011 0.000 0.942 124 D HN 0.312 nan 8.370 nan 0.000 0.467 125 A N -0.615 122.154 122.820 -0.086 0.000 2.248 125 A HA 0.334 4.654 4.320 0.000 0.000 0.210 125 A C 1.824 179.377 177.584 -0.051 0.000 1.174 125 A CA 1.265 53.260 52.037 -0.070 0.000 0.750 125 A CB -0.545 18.399 19.000 -0.093 0.000 0.780 125 A HN 0.306 nan 8.150 nan 0.000 0.478 126 G N -2.455 106.315 108.800 -0.049 0.000 2.176 126 G HA2 -0.160 3.800 3.960 0.000 0.000 0.232 126 G HA3 -0.160 3.800 3.960 0.000 0.000 0.232 126 G C -0.041 174.840 174.900 -0.033 0.000 0.986 126 G CA 0.116 45.195 45.100 -0.036 0.000 0.643 126 G HN 0.510 nan 8.290 nan 0.000 0.522 127 L N 2.021 123.217 121.223 -0.043 0.000 2.331 127 L HA 0.513 4.854 4.340 0.000 0.000 0.278 127 L C -0.213 176.642 176.870 -0.024 0.000 1.106 127 L CA -0.574 54.245 54.840 -0.034 0.000 0.824 127 L CB 0.969 43.001 42.059 -0.044 0.000 1.142 127 L HN 0.080 nan 8.230 nan 0.000 0.443 128 D N 5.833 126.230 120.400 -0.006 0.000 2.336 128 D HA 0.349 4.989 4.640 0.000 0.000 0.249 128 D C -0.469 175.849 176.300 0.029 0.000 1.213 128 D CA 0.397 54.407 54.000 0.016 0.000 0.870 128 D CB 0.452 41.261 40.800 0.015 0.000 1.076 128 D HN 0.302 nan 8.370 nan 0.000 0.483 129 I N 3.708 124.315 120.570 0.061 0.000 2.499 129 I HA 0.220 4.390 4.170 0.000 0.000 0.288 129 I C -2.387 173.834 176.117 0.174 0.000 1.048 129 I CA -2.292 59.056 61.300 0.080 0.000 1.062 129 I CB 2.512 40.538 38.000 0.043 0.000 1.238 129 I HN -0.061 nan 8.210 nan 0.000 0.426 130 P HA 0.049 nan 4.420 nan 0.000 0.261 130 P C -1.002 176.345 177.300 0.079 0.000 1.203 130 P CA 0.628 63.755 63.100 0.045 0.000 0.767 130 P CB 0.100 31.806 31.700 0.010 0.000 0.785 131 H N 1.657 120.703 119.070 -0.040 0.000 2.959 131 H HA 0.546 5.102 4.556 0.000 0.000 0.296 131 H C -1.371 173.901 175.328 -0.093 0.000 1.421 131 H CA -0.920 55.086 56.048 -0.070 0.000 1.206 131 H CB 1.498 31.218 29.762 -0.069 0.000 1.891 131 H HN 0.180 nan 8.280 nan 0.000 0.573 132 N N 0.577 119.223 118.700 -0.090 0.000 2.558 132 N HA 0.071 4.811 4.740 0.000 0.000 0.285 132 N C -0.315 175.164 175.510 -0.051 0.000 1.112 132 N CA -0.260 52.707 53.050 -0.138 0.000 0.857 132 N CB 1.562 39.955 38.487 -0.157 0.000 1.376 132 N HN 0.533 nan 8.380 nan 0.000 0.526 133 D N 1.539 121.956 120.400 0.029 0.000 2.133 133 D HA -0.215 4.425 4.640 0.000 0.000 0.195 133 D C 0.509 176.792 176.300 -0.029 0.000 0.997 133 D CA 1.709 55.730 54.000 0.036 0.000 0.840 133 D CB 0.096 40.921 40.800 0.042 0.000 0.947 133 D HN 0.760 nan 8.370 nan 0.000 0.452 134 D N -0.102 120.270 120.400 -0.046 0.000 2.358 134 D HA -0.058 4.582 4.640 0.000 0.000 0.241 134 D C 1.242 177.502 176.300 -0.067 0.000 1.094 134 D CA 0.039 54.013 54.000 -0.043 0.000 0.907 134 D CB 0.161 40.941 40.800 -0.034 0.000 0.893 134 D HN 0.071 nan 8.370 nan 0.000 0.528 135 V N -0.205 119.630 119.914 -0.132 0.000 3.528 135 V HA 0.251 4.371 4.120 0.000 0.000 0.294 135 V C -0.184 175.790 176.094 -0.200 0.000 1.404 135 V CA -0.257 61.922 62.300 -0.203 0.000 1.065 135 V CB -0.054 31.519 31.823 -0.416 0.000 0.904 135 V HN 0.199 nan 8.190 nan 0.000 0.435 136 L N 1.905 123.062 121.223 -0.111 0.000 2.282 136 L HA 0.700 5.040 4.340 0.000 0.000 0.288 136 L C 0.795 177.694 176.870 0.048 0.000 1.033 136 L CA -0.307 54.528 54.840 -0.009 0.000 0.807 136 L CB 1.321 43.382 42.059 0.004 0.000 1.209 136 L HN 0.205 nan 8.230 nan 0.000 0.423 137 A N 2.923 125.792 122.820 0.082 0.000 2.577 137 A HA 0.022 4.342 4.320 0.000 0.000 0.233 137 A C 0.169 177.802 177.584 0.082 0.000 1.076 137 A CA -0.233 51.837 52.037 0.056 0.000 0.767 137 A CB -0.037 18.976 19.000 0.022 0.000 1.017 137 A HN 0.835 nan 8.150 nan 0.000 0.511 138 D N 0.863 121.303 120.400 0.067 0.000 2.372 138 D HA -0.106 4.534 4.640 0.000 0.000 0.243 138 D C 1.179 177.597 176.300 0.196 0.000 1.121 138 D CA -0.494 53.575 54.000 0.114 0.000 0.898 138 D CB 0.374 41.223 40.800 0.081 0.000 1.202 138 D HN 0.816 nan 8.370 nan 0.000 0.428 139 W N 1.535 122.817 121.300 -0.030 0.000 2.262 139 W HA -0.372 4.288 4.660 0.000 0.000 0.331 139 W C 1.873 178.349 176.519 -0.072 0.000 1.315 139 W CA 1.147 58.464 57.345 -0.046 0.000 1.302 139 W CB 0.067 29.519 29.460 -0.014 0.000 1.128 139 W HN 0.416 nan 8.180 nan 0.000 0.482 140 Q N -0.126 119.654 119.800 -0.034 0.000 2.077 140 Q HA -0.278 4.062 4.340 0.000 0.000 0.206 140 Q C 2.105 177.982 176.000 -0.205 0.000 0.989 140 Q CA 2.067 57.754 55.803 -0.194 0.000 0.853 140 Q CB -0.960 27.744 28.738 -0.056 0.000 0.907 140 Q HN 0.496 nan 8.270 nan 0.000 0.418 141 R N 0.004 120.442 120.500 -0.103 0.000 2.081 141 R HA -0.105 4.235 4.340 0.000 0.000 0.235 141 R C 2.068 178.261 176.300 -0.180 0.000 1.131 141 R CA 1.700 57.746 56.100 -0.088 0.000 0.960 141 R CB -0.084 30.110 30.300 -0.176 0.000 0.856 141 R HN 0.228 nan 8.270 nan 0.000 0.436 142 T N 0.528 114.928 114.554 -0.257 0.000 2.803 142 T HA -0.127 4.223 4.350 0.000 0.000 0.269 142 T C 1.690 175.811 174.700 -0.964 0.000 1.052 142 T CA 1.334 63.199 62.100 -0.392 0.000 1.136 142 T CB -0.159 68.591 68.868 -0.197 0.000 0.864 142 T HN 0.373 nan 8.240 nan 0.000 0.467 143 R N 0.150 119.995 120.500 -1.091 0.000 2.148 143 R HA 0.144 4.484 4.340 0.000 0.000 0.223 143 R C 1.943 177.886 176.300 -0.594 0.000 1.088 143 R CA 0.830 56.152 56.100 -1.298 0.000 0.985 143 R CB 0.010 29.858 30.300 -0.753 0.000 0.880 143 R HN 0.517 nan 8.270 nan 0.000 0.451 144 G N -0.849 107.794 108.800 -0.261 0.000 2.175 144 G HA2 -0.248 3.713 3.960 0.000 0.000 0.182 144 G HA3 -0.248 3.713 3.960 0.000 0.000 0.182 144 G C 0.858 175.695 174.900 -0.106 0.000 1.003 144 G CA 0.157 45.207 45.100 -0.083 0.000 0.666 144 G HN 0.375 nan 8.290 nan 0.000 0.506 145 A N 1.136 123.932 122.820 -0.039 0.000 1.917 145 A HA -0.129 4.191 4.320 0.000 0.000 0.219 145 A C 2.126 179.705 177.584 -0.008 0.000 1.182 145 A CA 2.538 54.559 52.037 -0.027 0.000 0.633 145 A CB -0.945 18.040 19.000 -0.025 0.000 0.819 145 A HN 1.374 nan 8.150 nan 0.000 0.448 146 H N -0.780 118.261 119.070 -0.049 0.000 2.426 146 H HA -0.100 4.456 4.556 0.000 0.000 0.298 146 H C 1.973 177.306 175.328 0.007 0.000 1.107 146 H CA 1.578 57.609 56.048 -0.028 0.000 1.298 146 H CB -0.875 28.859 29.762 -0.046 0.000 1.377 146 H HN 0.527 nan 8.280 nan 0.000 0.519 147 I N 0.832 121.010 120.570 -0.654 0.000 2.333 147 I HA -0.096 4.074 4.170 0.000 0.000 0.246 147 I C 2.650 178.688 176.117 -0.131 0.000 1.106 147 I CA 1.010 62.093 61.300 -0.363 0.000 1.411 147 I CB -0.437 37.327 38.000 -0.393 0.000 1.082 147 I HN 0.298 nan 8.210 nan 0.000 0.420 148 A N 0.972 123.718 122.820 -0.122 0.000 1.859 148 A HA -0.291 4.029 4.320 0.000 0.000 0.217 148 A C 2.089 179.645 177.584 -0.046 0.000 1.198 148 A CA 2.188 54.181 52.037 -0.073 0.000 0.629 148 A CB -0.954 18.018 19.000 -0.046 0.000 0.830 148 A HN 0.572 nan 8.150 nan 0.000 0.446 149 E N -1.784 118.408 120.200 -0.013 0.000 2.160 149 E HA -0.238 4.112 4.350 0.000 0.000 0.195 149 E C 1.845 178.484 176.600 0.066 0.000 0.991 149 E CA 1.433 57.843 56.400 0.017 0.000 0.810 149 E CB -0.318 29.401 29.700 0.032 0.000 0.742 149 E HN 0.771 nan 8.360 nan 0.000 0.466 150 Y N 2.011 122.259 120.300 -0.086 0.000 2.293 150 Y HA -0.182 4.368 4.550 0.000 0.000 0.291 150 Y C 1.860 177.703 175.900 -0.095 0.000 1.137 150 Y CA 1.281 59.333 58.100 -0.080 0.000 1.202 150 Y CB -0.083 38.321 38.460 -0.092 0.000 0.990 150 Y HN -0.040 nan 8.280 nan 0.000 0.537 151 D N -0.298 120.010 120.400 -0.154 0.000 2.317 151 D HA -0.139 4.501 4.640 0.000 0.000 0.211 151 D C 1.666 177.862 176.300 -0.172 0.000 0.966 151 D CA 0.655 54.502 54.000 -0.255 0.000 0.876 151 D CB 0.173 40.834 40.800 -0.232 0.000 0.927 151 D HN 0.403 nan 8.370 nan 0.000 0.519 152 E N 0.738 120.878 120.200 -0.101 0.000 2.077 152 E HA -0.128 4.222 4.350 0.000 0.000 0.193 152 E C 1.002 177.556 176.600 -0.077 0.000 0.989 152 E CA 0.943 57.302 56.400 -0.069 0.000 0.800 152 E CB -0.145 29.536 29.700 -0.032 0.000 0.746 152 E HN 0.329 nan 8.360 nan 0.000 0.452 153 Q N 0.529 120.279 119.800 -0.084 0.000 2.516 153 Q HA 0.008 4.348 4.340 0.000 0.000 0.245 153 Q C 0.562 176.476 176.000 -0.143 0.000 0.958 153 Q CA -0.573 55.181 55.803 -0.083 0.000 0.959 153 Q CB -0.039 28.673 28.738 -0.044 0.000 1.403 153 Q HN 0.188 nan 8.270 nan 0.000 0.405 154 L N 1.171 122.314 121.223 -0.133 0.000 2.040 154 L HA -0.306 4.034 4.340 0.000 0.000 0.247 154 L C 1.557 178.356 176.870 -0.118 0.000 1.056 154 L CA 2.660 57.416 54.840 -0.140 0.000 0.954 154 L CB -0.348 41.649 42.059 -0.104 0.000 0.949 154 L HN 0.699 nan 8.230 nan 0.000 0.440 155 E N -2.326 117.823 120.200 -0.085 0.000 4.289 155 E HA -0.237 4.113 4.350 0.000 0.000 0.351 155 E C -0.476 176.085 176.600 -0.065 0.000 0.606 155 E CA 1.256 57.617 56.400 -0.065 0.000 1.464 155 E CB -0.872 28.792 29.700 -0.060 0.000 1.831 155 E HN 0.710 nan 8.360 nan 0.000 0.400 156 E N 0.142 120.291 120.200 -0.085 0.000 2.406 156 E HA 0.273 4.623 4.350 0.000 0.000 0.297 156 E C -2.776 173.763 176.600 -0.101 0.000 0.917 156 E CA -1.598 54.757 56.400 -0.076 0.000 0.795 156 E CB 1.816 31.477 29.700 -0.065 0.000 1.285 156 E HN -0.040 nan 8.360 nan 0.000 0.400 157 P HA -0.129 nan 4.420 nan 0.000 0.263 157 P C 0.402 177.631 177.300 -0.118 0.000 1.168 157 P CA -0.031 63.016 63.100 -0.089 0.000 0.759 157 P CB 0.543 32.223 31.700 -0.034 0.000 0.782 158 L N 3.995 125.092 121.223 -0.210 0.000 2.109 158 L HA 0.004 4.344 4.340 0.000 0.000 0.207 158 L C 0.230 177.020 176.870 -0.133 0.000 1.086 158 L CA 1.637 56.306 54.840 -0.284 0.000 0.760 158 L CB -0.726 41.036 42.059 -0.495 0.000 0.910 158 L HN 0.243 nan 8.230 nan 0.000 0.437 159 Y N -0.845 119.454 120.300 -0.002 0.000 2.342 159 Y HA 0.310 4.861 4.550 0.000 0.000 0.334 159 Y C 1.655 177.562 175.900 0.012 0.000 1.067 159 Y CA -0.472 57.641 58.100 0.021 0.000 1.128 159 Y CB 1.255 39.751 38.460 0.061 0.000 1.200 159 Y HN -0.065 nan 8.280 nan 0.000 0.464 160 S N 2.457 118.266 115.700 0.183 0.000 2.344 160 S HA -0.041 4.429 4.470 0.000 0.000 0.217 160 S C 1.203 175.854 174.600 0.086 0.000 1.033 160 S CA 1.110 59.367 58.200 0.095 0.000 1.017 160 S CB -0.688 62.552 63.200 0.065 0.000 0.941 160 S HN 0.963 nan 8.310 nan 0.000 0.430 161 G N 0.491 109.338 108.800 0.078 0.000 2.684 161 G HA2 0.221 4.181 3.960 0.000 0.000 0.255 161 G HA3 0.221 4.181 3.960 0.000 0.000 0.255 161 G C -0.661 174.299 174.900 0.100 0.000 1.219 161 G CA -0.335 44.803 45.100 0.062 0.000 0.901 161 G HN 0.476 nan 8.290 nan 0.000 0.548 162 D N 0.562 121.010 120.400 0.080 0.000 2.518 162 D HA 0.099 4.739 4.640 0.000 0.000 0.230 162 D C 0.648 177.009 176.300 0.102 0.000 1.138 162 D CA -0.648 53.403 54.000 0.086 0.000 0.964 162 D CB 0.305 41.122 40.800 0.029 0.000 1.011 162 D HN 0.141 nan 8.370 nan 0.000 0.517 163 F N 3.087 123.050 119.950 0.020 0.000 2.206 163 F HA -0.007 4.520 4.527 0.000 0.000 0.298 163 F C -0.198 175.612 175.800 0.016 0.000 1.090 163 F CA 0.837 58.823 58.000 -0.023 0.000 1.323 163 F CB 0.222 39.165 39.000 -0.095 0.000 1.028 163 F HN 0.287 nan 8.300 nan 0.000 0.492 164 D N -2.183 118.165 120.400 -0.087 0.000 3.058 164 D HA 0.271 4.912 4.640 0.000 0.000 0.275 164 D C -0.031 176.247 176.300 -0.036 0.000 1.089 164 D CA -0.123 53.757 54.000 -0.200 0.000 0.722 164 D CB 0.192 40.700 40.800 -0.485 0.000 1.454 164 D HN 0.170 nan 8.370 nan 0.000 0.453 165 A N 0.975 123.748 122.820 -0.078 0.000 1.935 165 A HA 0.440 4.760 4.320 0.000 0.000 0.211 165 A C 2.052 179.578 177.584 -0.097 0.000 1.388 165 A CA 2.006 54.000 52.037 -0.072 0.000 0.600 165 A CB -1.369 17.587 19.000 -0.074 0.000 1.011 165 A HN 1.308 nan 8.150 nan 0.000 0.481 166 A N -0.650 122.113 122.820 -0.095 0.000 2.264 166 A HA 0.225 4.545 4.320 0.000 0.000 0.207 166 A C 0.168 177.706 177.584 -0.077 0.000 1.196 166 A CA 0.876 52.857 52.037 -0.093 0.000 0.778 166 A CB -1.045 17.911 19.000 -0.073 0.000 0.779 166 A HN 0.662 nan 8.150 nan 0.000 0.483 167 D N -2.317 118.045 120.400 -0.063 0.000 9.888 167 D HA -0.191 4.449 4.640 0.000 0.000 0.356 167 D C -0.502 175.811 176.300 0.022 0.000 2.948 167 D CA 1.325 55.342 54.000 0.028 0.000 2.242 167 D CB -0.474 40.379 40.800 0.088 0.000 1.138 167 D HN 0.309 nan 8.370 nan 0.000 1.101 168 L N 0.320 121.621 121.223 0.130 0.000 2.504 168 L HA 0.252 4.592 4.340 0.000 0.000 0.265 168 L C -1.908 175.091 176.870 0.215 0.000 0.975 168 L CA -1.515 53.394 54.840 0.115 0.000 0.864 168 L CB 2.452 44.529 42.059 0.031 0.000 1.212 168 L HN 0.121 nan 8.230 nan 0.000 0.416 169 P HA -0.030 nan 4.420 nan 0.000 0.225 169 P C 0.892 178.342 177.300 0.251 0.000 1.156 169 P CA 0.619 63.820 63.100 0.167 0.000 0.787 169 P CB 0.505 32.228 31.700 0.038 0.000 0.802 170 E N -1.648 118.665 120.200 0.188 0.000 2.153 170 E HA -0.214 4.136 4.350 0.000 0.000 0.194 170 E C 1.881 178.643 176.600 0.271 0.000 0.988 170 E CA 0.991 57.498 56.400 0.178 0.000 0.811 170 E CB -0.860 28.901 29.700 0.102 0.000 0.746 170 E HN 0.488 nan 8.360 nan 0.000 0.466 171 H N -1.342 117.845 119.070 0.194 0.000 2.353 171 H HA -0.178 4.378 4.556 0.000 0.000 0.300 171 H C 1.915 177.473 175.328 0.384 0.000 1.090 171 H CA 1.124 57.311 56.048 0.233 0.000 1.327 171 H CB -0.071 29.814 29.762 0.204 0.000 1.383 171 H HN 0.265 nan 8.280 nan 0.000 0.508 172 F N 1.950 122.134 119.950 0.391 0.000 2.095 172 F HA -0.252 4.275 4.527 0.000 0.000 0.298 172 F C 1.957 177.880 175.800 0.205 0.000 1.104 172 F CA 1.912 60.121 58.000 0.349 0.000 1.232 172 F CB -0.402 38.702 39.000 0.174 0.000 0.987 172 F HN 0.196 nan 8.300 nan 0.000 0.475 173 D N 0.313 120.754 120.400 0.068 0.000 2.144 173 D HA -0.170 4.470 4.640 0.000 0.000 0.200 173 D C 2.102 178.405 176.300 0.005 0.000 0.978 173 D CA 1.544 55.514 54.000 -0.051 0.000 0.833 173 D CB -0.373 40.482 40.800 0.093 0.000 0.961 173 D HN 0.547 nan 8.370 nan 0.000 0.470 174 E N 0.200 120.483 120.200 0.140 0.000 2.110 174 E HA -0.160 4.190 4.350 0.000 0.000 0.193 174 E C 2.080 178.776 176.600 0.160 0.000 0.988 174 E CA 0.415 56.918 56.400 0.173 0.000 0.804 174 E CB 0.017 29.878 29.700 0.268 0.000 0.745 174 E HN 0.118 nan 8.360 nan 0.000 0.458 175 L N 1.171 122.496 121.223 0.170 0.000 2.095 175 L HA -0.062 4.278 4.340 0.000 0.000 0.204 175 L C 2.377 179.219 176.870 -0.048 0.000 1.080 175 L CA 1.480 56.385 54.840 0.108 0.000 0.759 175 L CB -0.321 41.822 42.059 0.139 0.000 0.914 175 L HN -0.097 nan 8.230 nan 0.000 0.439 176 R N -0.324 120.048 120.500 -0.212 0.000 2.091 176 R HA -0.253 4.087 4.340 0.000 0.000 0.238 176 R C 2.177 178.443 176.300 -0.057 0.000 1.136 176 R CA 1.820 57.797 56.100 -0.204 0.000 0.959 176 R CB -0.257 29.801 30.300 -0.403 0.000 0.856 176 R HN 0.473 nan 8.270 nan 0.000 0.437 177 E N 0.003 120.186 120.200 -0.028 0.000 2.118 177 E HA -0.138 4.212 4.350 0.000 0.000 0.195 177 E C 1.566 178.191 176.600 0.042 0.000 0.992 177 E CA 2.324 58.738 56.400 0.023 0.000 0.804 177 E CB -0.268 29.456 29.700 0.041 0.000 0.741 177 E HN 0.332 nan 8.360 nan 0.000 0.458 178 T N 0.605 115.194 114.554 0.058 0.000 2.777 178 T HA -0.047 4.304 4.350 0.000 0.000 0.266 178 T C 1.773 176.527 174.700 0.089 0.000 1.040 178 T CA 1.332 63.486 62.100 0.091 0.000 1.141 178 T CB -0.164 68.789 68.868 0.142 0.000 0.868 178 T HN 0.129 nan 8.240 nan 0.000 0.444 179 L N 0.043 121.293 121.223 0.045 0.000 2.095 179 L HA 0.046 4.386 4.340 0.000 0.000 0.204 179 L C 2.288 179.166 176.870 0.014 0.000 1.080 179 L CA 0.565 55.412 54.840 0.011 0.000 0.759 179 L CB -0.520 41.492 42.059 -0.078 0.000 0.914 179 L HN 0.177 nan 8.230 nan 0.000 0.439 180 L N -0.082 121.150 121.223 0.015 0.000 2.191 180 L HA -0.132 4.208 4.340 0.000 0.000 0.212 180 L C 1.291 178.177 176.870 0.026 0.000 1.103 180 L CA 1.208 56.060 54.840 0.020 0.000 0.769 180 L CB -0.791 41.286 42.059 0.030 0.000 0.908 180 L HN 0.276 nan 8.230 nan 0.000 0.438 181 D N -0.643 119.779 120.400 0.036 0.000 2.488 181 D HA -0.060 4.580 4.640 0.000 0.000 0.238 181 D C 1.321 177.644 176.300 0.038 0.000 1.138 181 D CA 0.709 54.732 54.000 0.039 0.000 0.873 181 D CB 1.416 42.244 40.800 0.047 0.000 1.183 181 D HN 0.171 nan 8.370 nan 0.000 0.458 182 G N 4.750 113.568 108.800 0.030 0.000 2.628 182 G HA2 -0.341 3.619 3.960 0.000 0.000 0.217 182 G HA3 -0.341 3.619 3.960 0.000 0.000 0.217 182 G C 1.004 175.924 174.900 0.033 0.000 1.240 182 G CA 1.174 46.290 45.100 0.027 0.000 0.792 182 G HN 0.698 nan 8.290 nan 0.000 0.593 183 D N 0.425 120.845 120.400 0.033 0.000 2.612 183 D HA -0.224 4.416 4.640 0.000 0.000 0.279 183 D C 1.503 177.831 176.300 0.047 0.000 1.324 183 D CA 1.365 55.385 54.000 0.033 0.000 1.135 183 D CB -0.724 40.093 40.800 0.029 0.000 1.774 183 D HN 0.411 nan 8.370 nan 0.000 0.598 184 I N 1.136 121.743 120.570 0.062 0.000 4.520 184 I HA -0.311 3.859 4.170 0.000 0.000 0.126 184 I C -0.710 175.465 176.117 0.096 0.000 1.109 184 I CA 0.488 61.851 61.300 0.106 0.000 2.683 184 I CB 0.178 38.281 38.000 0.172 0.000 1.702 184 I HN 0.200 nan 8.210 nan 0.000 0.330 185 E N 8.399 128.630 120.200 0.051 0.000 1.814 185 E HA 0.309 4.659 4.350 0.000 0.000 0.264 185 E C 0.032 176.706 176.600 0.123 0.000 1.179 185 E CA -0.397 56.022 56.400 0.031 0.000 0.972 185 E CB 0.436 30.105 29.700 -0.051 0.000 1.077 185 E HN 0.406 nan 8.360 nan 0.000 0.417 186 L N 0.000 121.307 121.223 0.140 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.934 54.840 0.156 0.000 0.813 186 L CB 0.000 42.106 42.059 0.078 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502