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 2q16_1_A DATA FIRST_RESID 2 DATA SEQUENCE QKVVLATGNV GKVRELASLL SDFGLDIVAQ TDLGVDSAEE TGLTFIENAI DATA SEQUENCE LKARHAAKVT ALPAIADASG LAVDVLGGAP GIYSARYSGE DATDQKNLQK DATA SEQUENCE LLETXKDVPD DQRQARFHCV LVYLRHAEDP TPLVCHGSWP GVITREPAGT DATA SEQUENCE GGFGYDPIFF VPSEGKTAAE LTREEKSAIS HRGQALKLLL DALRNG 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.023 176.000 0.039 0.000 1.003 2 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 2 Q CB 0.000 28.762 28.738 0.040 0.000 1.108 3 K N 1.967 122.388 120.400 0.035 0.000 2.118 3 K HA 0.661 4.985 4.320 0.006 0.000 0.264 3 K C -0.585 176.048 176.600 0.056 0.000 1.000 3 K CA -0.703 55.607 56.287 0.038 0.000 0.929 3 K CB 1.639 34.153 32.500 0.023 0.000 1.021 3 K HN 0.438 nan 8.250 nan 0.000 0.463 4 V N 1.794 121.748 119.914 0.067 0.000 2.448 4 V HA 0.151 4.275 4.120 0.006 0.000 0.295 4 V C -0.221 175.902 176.094 0.048 0.000 1.025 4 V CA -1.081 61.269 62.300 0.083 0.000 0.859 4 V CB 1.923 33.839 31.823 0.154 0.000 0.988 4 V HN 0.503 nan 8.190 nan 0.000 0.431 5 V N 6.929 126.857 119.914 0.023 0.000 2.508 5 V HA 0.338 4.462 4.120 0.006 0.000 0.281 5 V C -0.175 175.926 176.094 0.013 0.000 1.041 5 V CA -0.242 62.062 62.300 0.007 0.000 1.016 5 V CB 1.255 33.069 31.823 -0.015 0.000 0.984 5 V HN 0.695 nan 8.190 nan 0.000 0.478 6 L N 7.746 128.975 121.223 0.011 0.000 2.268 6 L HA 0.556 4.900 4.340 0.006 0.000 0.289 6 L C 0.859 177.732 176.870 0.004 0.000 1.064 6 L CA 0.223 55.068 54.840 0.009 0.000 0.824 6 L CB 0.640 42.699 42.059 0.000 0.000 1.202 6 L HN 0.751 nan 8.230 nan 0.000 0.433 7 A N 3.588 126.414 122.820 0.010 0.000 3.135 7 A HA 0.468 4.791 4.320 0.006 0.000 0.253 7 A C 0.441 178.041 177.584 0.027 0.000 1.638 7 A CA 0.049 52.098 52.037 0.020 0.000 1.295 7 A CB -0.693 18.321 19.000 0.024 0.000 1.106 7 A HN 0.687 nan 8.150 nan 0.000 0.648 8 T N -1.539 113.023 114.554 0.013 0.000 2.900 8 T HA 0.552 4.906 4.350 0.006 0.000 0.303 8 T C 0.722 175.421 174.700 -0.002 0.000 1.142 8 T CA 0.310 62.415 62.100 0.007 0.000 1.007 8 T CB 1.567 70.426 68.868 -0.014 0.000 1.156 8 T HN 0.442 nan 8.240 nan 0.000 0.490 9 G N 1.840 110.640 108.800 -0.001 0.000 3.453 9 G HA2 0.173 4.137 3.960 0.006 0.000 0.263 9 G HA3 0.173 4.137 3.960 0.006 0.000 0.263 9 G C 0.220 175.099 174.900 -0.035 0.000 1.060 9 G CA -0.366 44.728 45.100 -0.009 0.000 0.793 9 G HN 0.703 nan 8.290 nan 0.000 0.532 10 N N 0.551 119.214 118.700 -0.062 0.000 2.437 10 N HA 0.235 4.979 4.740 0.006 0.000 0.243 10 N C 1.371 176.758 175.510 -0.206 0.000 1.041 10 N CA -0.436 52.537 53.050 -0.129 0.000 0.940 10 N CB 1.556 39.962 38.487 -0.135 0.000 1.133 10 N HN -0.135 nan 8.380 nan 0.000 0.506 11 V N 4.100 123.904 119.914 -0.183 0.000 2.490 11 V HA -0.097 4.027 4.120 0.006 0.000 0.250 11 V C 1.894 177.816 176.094 -0.286 0.000 1.061 11 V CA 2.501 64.695 62.300 -0.178 0.000 1.064 11 V CB -0.770 30.987 31.823 -0.110 0.000 0.670 11 V HN 0.869 nan 8.190 nan 0.000 0.461 12 G N -0.474 108.020 108.800 -0.510 0.000 2.418 12 G HA2 -0.251 3.713 3.960 0.006 0.000 0.217 12 G HA3 -0.251 3.713 3.960 0.006 0.000 0.217 12 G C 1.624 176.006 174.900 -0.863 0.000 1.158 12 G CA 0.952 45.535 45.100 -0.863 0.000 0.771 12 G HN 0.539 nan 8.290 nan 0.000 0.545 13 K N -0.004 119.921 120.400 -0.793 0.000 2.057 13 K HA 0.002 4.326 4.320 0.006 0.000 0.206 13 K C 2.562 179.042 176.600 -0.200 0.000 1.050 13 K CA 1.013 57.090 56.287 -0.350 0.000 0.935 13 K CB -0.349 32.031 32.500 -0.200 0.000 0.715 13 K HN 0.193 nan 8.250 nan 0.000 0.439 14 V N 1.671 121.474 119.914 -0.184 0.000 2.332 14 V HA -0.272 3.852 4.120 0.006 0.000 0.248 14 V C 2.199 178.235 176.094 -0.096 0.000 1.055 14 V CA 1.746 63.979 62.300 -0.111 0.000 1.038 14 V CB -0.535 31.233 31.823 -0.092 0.000 0.651 14 V HN 0.287 nan 8.190 nan 0.000 0.450 15 R N -0.223 120.208 120.500 -0.115 0.000 2.120 15 R HA -0.131 4.212 4.340 0.006 0.000 0.234 15 R C 2.084 178.348 176.300 -0.060 0.000 1.123 15 R CA 1.378 57.433 56.100 -0.076 0.000 0.975 15 R CB -0.176 30.082 30.300 -0.069 0.000 0.866 15 R HN 0.634 nan 8.270 nan 0.000 0.446 16 E N -0.182 119.974 120.200 -0.072 0.000 2.442 16 E HA 0.003 4.357 4.350 0.006 0.000 0.195 16 E C 1.413 177.968 176.600 -0.076 0.000 1.030 16 E CA 0.428 56.791 56.400 -0.061 0.000 0.869 16 E CB 0.409 30.086 29.700 -0.037 0.000 0.857 16 E HN 0.314 nan 8.360 nan 0.000 0.505 17 L N -0.545 120.634 121.223 -0.073 0.000 2.547 17 L HA 0.248 4.592 4.340 0.006 0.000 0.218 17 L C 2.347 179.188 176.870 -0.048 0.000 1.048 17 L CA 0.404 55.203 54.840 -0.067 0.000 0.859 17 L CB -0.044 41.977 42.059 -0.064 0.000 1.128 17 L HN 0.009 nan 8.230 nan 0.000 0.483 18 A N 0.688 123.483 122.820 -0.041 0.000 1.902 18 A HA -0.206 4.118 4.320 0.006 0.000 0.217 18 A C 2.515 180.091 177.584 -0.013 0.000 1.181 18 A CA 2.093 54.117 52.037 -0.023 0.000 0.623 18 A CB -0.650 18.336 19.000 -0.023 0.000 0.818 18 A HN 0.468 nan 8.150 nan 0.000 0.443 19 S N -0.187 115.502 115.700 -0.019 0.000 2.368 19 S HA -0.059 4.415 4.470 0.006 0.000 0.224 19 S C 1.941 176.540 174.600 -0.001 0.000 1.029 19 S CA 1.373 59.567 58.200 -0.010 0.000 0.988 19 S CB -0.623 62.568 63.200 -0.015 0.000 0.838 19 S HN 0.431 nan 8.310 nan 0.000 0.462 20 L N 0.590 121.806 121.223 -0.012 0.000 2.109 20 L HA 0.057 4.401 4.340 0.006 0.000 0.207 20 L C 2.591 179.479 176.870 0.029 0.000 1.086 20 L CA 0.957 55.796 54.840 -0.001 0.000 0.760 20 L CB -0.536 41.502 42.059 -0.034 0.000 0.910 20 L HN 0.356 nan 8.230 nan 0.000 0.437 21 L N -1.062 120.167 121.223 0.009 0.000 2.083 21 L HA -0.205 4.138 4.340 0.006 0.000 0.209 21 L C 2.650 179.584 176.870 0.107 0.000 1.083 21 L CA 1.045 55.910 54.840 0.042 0.000 0.752 21 L CB -0.488 41.576 42.059 0.008 0.000 0.899 21 L HN 0.179 nan 8.230 nan 0.000 0.433 22 S N -0.467 115.270 115.700 0.061 0.000 2.368 22 S HA -0.160 4.314 4.470 0.006 0.000 0.224 22 S C 1.512 176.144 174.600 0.053 0.000 1.029 22 S CA 1.207 59.437 58.200 0.051 0.000 0.988 22 S CB -0.251 62.963 63.200 0.023 0.000 0.838 22 S HN 0.432 nan 8.310 nan 0.000 0.462 23 D N 0.823 121.256 120.400 0.056 0.000 2.144 23 D HA -0.056 4.588 4.640 0.006 0.000 0.199 23 D C 1.458 177.798 176.300 0.066 0.000 0.984 23 D CA 0.636 54.663 54.000 0.045 0.000 0.834 23 D CB -0.344 40.479 40.800 0.038 0.000 0.955 23 D HN 0.382 nan 8.370 nan 0.000 0.465 24 F N 0.397 120.324 119.950 -0.039 0.000 2.269 24 F HA 0.039 4.569 4.527 0.006 0.000 0.301 24 F C 1.581 177.357 175.800 -0.040 0.000 1.082 24 F CA 1.657 59.630 58.000 -0.045 0.000 1.360 24 F CB 0.273 39.239 39.000 -0.057 0.000 1.041 24 F HN 0.101 nan 8.300 nan 0.000 0.512 25 G N 0.434 109.214 108.800 -0.034 0.000 2.151 25 G HA2 -0.152 3.812 3.960 0.006 0.000 0.140 25 G HA3 -0.152 3.812 3.960 0.006 0.000 0.140 25 G C -0.114 174.787 174.900 0.001 0.000 1.020 25 G CA -0.052 44.986 45.100 -0.104 0.000 0.688 25 G HN 0.298 nan 8.290 nan 0.000 0.500 26 L N 0.998 122.291 121.223 0.117 0.000 2.350 26 L HA 0.496 4.840 4.340 0.006 0.000 0.275 26 L C -0.162 176.749 176.870 0.068 0.000 1.099 26 L CA -0.771 54.141 54.840 0.120 0.000 0.808 26 L CB 1.230 43.390 42.059 0.168 0.000 1.149 26 L HN 0.078 nan 8.230 nan 0.000 0.442 27 D N 3.719 124.153 120.400 0.056 0.000 2.456 27 D HA 0.235 4.879 4.640 0.006 0.000 0.219 27 D C -0.389 175.935 176.300 0.041 0.000 1.126 27 D CA -0.349 53.673 54.000 0.037 0.000 0.890 27 D CB 0.517 41.333 40.800 0.027 0.000 1.025 27 D HN 0.098 nan 8.370 nan 0.000 0.511 28 I N 3.715 124.306 120.570 0.035 0.000 2.365 28 I HA 0.240 4.413 4.170 0.006 0.000 0.291 28 I C 0.157 176.284 176.117 0.017 0.000 1.004 28 I CA -0.778 60.541 61.300 0.031 0.000 1.311 28 I CB 1.382 39.397 38.000 0.025 0.000 1.401 28 I HN 0.105 nan 8.210 nan 0.000 0.491 29 V N 6.692 126.615 119.914 0.015 0.000 2.531 29 V HA 0.684 4.808 4.120 0.006 0.000 0.301 29 V C 0.267 176.362 176.094 0.001 0.000 1.034 29 V CA -0.617 61.686 62.300 0.006 0.000 0.865 29 V CB 1.703 33.529 31.823 0.005 0.000 0.995 29 V HN 0.892 nan 8.190 nan 0.000 0.424 30 A N 5.196 128.014 122.820 -0.004 0.000 2.520 30 A HA 0.246 4.570 4.320 0.006 0.000 0.245 30 A C 1.219 178.800 177.584 -0.005 0.000 1.072 30 A CA 0.645 52.677 52.037 -0.008 0.000 0.761 30 A CB 0.297 19.289 19.000 -0.014 0.000 1.004 30 A HN 1.188 nan 8.150 nan 0.000 0.499 31 Q N 2.354 122.153 119.800 -0.003 0.000 2.181 31 Q HA -0.200 4.143 4.340 0.006 0.000 0.205 31 Q C 1.499 177.499 176.000 0.001 0.000 0.980 31 Q CA 2.092 57.894 55.803 -0.002 0.000 0.862 31 Q CB -0.606 28.137 28.738 0.008 0.000 0.905 31 Q HN 0.722 nan 8.270 nan 0.000 0.429 32 T N 0.611 115.167 114.554 0.003 0.000 2.833 32 T HA -0.143 4.210 4.350 0.006 0.000 0.269 32 T C 0.853 175.554 174.700 0.001 0.000 1.054 32 T CA 1.660 63.763 62.100 0.005 0.000 1.135 32 T CB -0.369 68.501 68.868 0.003 0.000 0.869 32 T HN 0.408 nan 8.240 nan 0.000 0.466 33 D N 0.665 121.064 120.400 -0.002 0.000 2.263 33 D HA 0.031 4.675 4.640 0.006 0.000 0.208 33 D C 1.523 177.821 176.300 -0.004 0.000 0.971 33 D CA 0.704 54.702 54.000 -0.003 0.000 0.867 33 D CB -0.124 40.673 40.800 -0.004 0.000 0.929 33 D HN 0.424 nan 8.370 nan 0.000 0.492 34 L N -1.070 120.149 121.223 -0.006 0.000 2.667 34 L HA 0.283 4.626 4.340 0.006 0.000 0.232 34 L C 1.268 178.132 176.870 -0.010 0.000 1.138 34 L CA 0.080 54.914 54.840 -0.010 0.000 0.921 34 L CB 0.132 42.180 42.059 -0.017 0.000 1.180 34 L HN 0.076 nan 8.230 nan 0.000 0.487 35 G N 0.583 109.382 108.800 -0.002 0.000 2.143 35 G HA2 -0.249 3.715 3.960 0.006 0.000 0.248 35 G HA3 -0.249 3.715 3.960 0.006 0.000 0.248 35 G C 0.192 175.099 174.900 0.011 0.000 0.991 35 G CA 0.045 45.147 45.100 0.004 0.000 0.689 35 G HN 0.126 nan 8.290 nan 0.000 0.522 36 V N 2.559 122.479 119.914 0.009 0.000 2.488 36 V HA 0.411 4.534 4.120 0.006 0.000 0.277 36 V C 0.667 176.810 176.094 0.083 0.000 1.046 36 V CA -0.137 62.178 62.300 0.026 0.000 0.986 36 V CB 1.097 32.913 31.823 -0.012 0.000 0.989 36 V HN 0.526 nan 8.190 nan 0.000 0.475 37 D N 3.651 124.141 120.400 0.149 0.000 2.354 37 D HA 0.162 4.806 4.640 0.006 0.000 0.247 37 D C 0.118 176.507 176.300 0.148 0.000 1.138 37 D CA -0.560 53.518 54.000 0.130 0.000 0.958 37 D CB 0.871 41.734 40.800 0.106 0.000 1.144 37 D HN 0.340 nan 8.370 nan 0.000 0.458 38 S N -0.349 115.383 115.700 0.055 0.000 2.533 38 S HA 0.461 4.935 4.470 0.006 0.000 0.282 38 S C 0.252 174.785 174.600 -0.112 0.000 1.304 38 S CA -0.588 57.621 58.200 0.014 0.000 1.063 38 S CB 0.293 63.501 63.200 0.012 0.000 0.881 38 S HN 0.661 nan 8.310 nan 0.000 0.493 39 A N 3.362 126.076 122.820 -0.177 0.000 2.406 39 A HA 0.220 4.543 4.320 0.006 0.000 0.243 39 A C 0.529 178.006 177.584 -0.179 0.000 1.082 39 A CA -0.314 51.491 52.037 -0.386 0.000 0.786 39 A CB 0.195 19.042 19.000 -0.255 0.000 1.029 39 A HN 0.740 nan 8.150 nan 0.000 0.495 40 E N 0.946 121.046 120.200 -0.167 0.000 2.166 40 E HA 0.062 4.415 4.350 0.006 0.000 0.279 40 E C -0.597 175.976 176.600 -0.045 0.000 1.095 40 E CA 0.147 56.500 56.400 -0.077 0.000 0.888 40 E CB 0.360 30.022 29.700 -0.064 0.000 1.041 40 E HN 0.593 nan 8.360 nan 0.000 0.414 41 E N 2.253 122.442 120.200 -0.018 0.000 1.814 41 E HA 0.023 4.377 4.350 0.006 0.000 0.264 41 E C 0.529 177.129 176.600 -0.000 0.000 1.179 41 E CA 0.009 56.404 56.400 -0.008 0.000 0.972 41 E CB 0.269 29.971 29.700 0.003 0.000 1.077 41 E HN 0.414 nan 8.360 nan 0.000 0.417 42 T N -0.789 113.760 114.554 -0.007 0.000 3.092 42 T HA 0.204 4.557 4.350 0.006 0.000 0.258 42 T C 0.848 175.542 174.700 -0.009 0.000 1.031 42 T CA -0.493 61.609 62.100 0.004 0.000 0.925 42 T CB 0.664 69.532 68.868 0.000 0.000 1.036 42 T HN 0.243 nan 8.240 nan 0.000 0.544 43 G N 0.756 109.535 108.800 -0.035 0.000 2.507 43 G HA2 0.545 4.509 3.960 0.006 0.000 0.271 43 G HA3 0.545 4.509 3.960 0.006 0.000 0.271 43 G C 0.341 175.180 174.900 -0.101 0.000 1.189 43 G CA -0.818 44.247 45.100 -0.058 0.000 0.859 43 G HN 0.404 nan 8.290 nan 0.000 0.542 44 L N 0.247 121.408 121.223 -0.104 0.000 2.640 44 L HA 0.239 4.583 4.340 0.006 0.000 0.230 44 L C 1.184 177.913 176.870 -0.235 0.000 1.123 44 L CA 0.208 54.967 54.840 -0.135 0.000 0.900 44 L CB -0.089 41.932 42.059 -0.065 0.000 1.146 44 L HN 0.659 nan 8.230 nan 0.000 0.484 45 T N -5.682 108.731 114.554 -0.234 0.000 2.906 45 T HA 0.407 4.761 4.350 0.006 0.000 0.295 45 T C 0.557 175.092 174.700 -0.275 0.000 1.075 45 T CA -0.599 61.336 62.100 -0.275 0.000 1.005 45 T CB 1.231 70.029 68.868 -0.116 0.000 1.136 45 T HN -0.141 nan 8.240 nan 0.000 0.498 46 F N 0.572 120.469 119.950 -0.090 0.000 2.126 46 F HA 0.045 4.576 4.527 0.007 0.000 0.299 46 F C 2.336 178.121 175.800 -0.025 0.000 1.096 46 F CA 1.151 59.122 58.000 -0.049 0.000 1.255 46 F CB -0.596 38.391 39.000 -0.023 0.000 0.997 46 F HN 0.629 nan 8.300 nan 0.000 0.479 47 I N 0.214 120.875 120.570 0.152 0.000 2.179 47 I HA -0.301 3.873 4.170 0.006 0.000 0.242 47 I C 2.191 178.336 176.117 0.047 0.000 1.088 47 I CA 1.764 63.118 61.300 0.091 0.000 1.357 47 I CB -0.236 37.798 38.000 0.058 0.000 1.051 47 I HN 0.171 nan 8.210 nan 0.000 0.409 48 E N 0.590 120.796 120.200 0.010 0.000 2.077 48 E HA -0.234 4.120 4.350 0.006 0.000 0.193 48 E C 1.891 178.492 176.600 0.000 0.000 0.989 48 E CA 1.857 58.254 56.400 -0.004 0.000 0.800 48 E CB -0.239 29.445 29.700 -0.026 0.000 0.746 48 E HN 0.636 nan 8.360 nan 0.000 0.452 49 N N 0.419 119.115 118.700 -0.005 0.000 2.188 49 N HA -0.137 4.607 4.740 0.006 0.000 0.184 49 N C 1.832 177.366 175.510 0.040 0.000 1.018 49 N CA 0.824 53.878 53.050 0.006 0.000 0.858 49 N CB -0.079 38.401 38.487 -0.012 0.000 0.989 49 N HN 0.097 nan 8.380 nan 0.000 0.426 50 A N 1.244 124.104 122.820 0.068 0.000 1.883 50 A HA -0.140 4.184 4.320 0.006 0.000 0.217 50 A C 2.118 179.726 177.584 0.041 0.000 1.186 50 A CA 1.145 53.222 52.037 0.067 0.000 0.624 50 A CB -0.708 18.343 19.000 0.086 0.000 0.822 50 A HN 0.206 nan 8.150 nan 0.000 0.444 51 I N -0.419 120.169 120.570 0.031 0.000 2.226 51 I HA -0.263 3.911 4.170 0.006 0.000 0.245 51 I C 2.398 178.522 176.117 0.011 0.000 1.100 51 I CA 1.123 62.430 61.300 0.012 0.000 1.374 51 I CB -0.363 37.640 38.000 0.005 0.000 1.057 51 I HN 0.291 nan 8.210 nan 0.000 0.413 52 L N 0.418 121.651 121.223 0.016 0.000 2.046 52 L HA -0.228 4.115 4.340 0.006 0.000 0.208 52 L C 2.601 179.499 176.870 0.046 0.000 1.077 52 L CA 1.571 56.424 54.840 0.022 0.000 0.747 52 L CB -0.549 41.515 42.059 0.009 0.000 0.896 52 L HN 0.195 nan 8.230 nan 0.000 0.432 53 K N -0.072 120.355 120.400 0.045 0.000 2.025 53 K HA -0.125 4.198 4.320 0.006 0.000 0.207 53 K C 2.263 178.904 176.600 0.069 0.000 1.049 53 K CA 1.301 57.630 56.287 0.069 0.000 0.933 53 K CB -0.275 32.259 32.500 0.057 0.000 0.714 53 K HN 0.264 nan 8.250 nan 0.000 0.438 54 A N 1.772 124.610 122.820 0.031 0.000 1.908 54 A HA -0.229 4.095 4.320 0.006 0.000 0.218 54 A C 2.134 179.707 177.584 -0.017 0.000 1.181 54 A CA 1.741 53.775 52.037 -0.006 0.000 0.627 54 A CB -0.521 18.459 19.000 -0.034 0.000 0.818 54 A HN 0.263 nan 8.150 nan 0.000 0.445 55 R N -1.476 119.024 120.500 -0.000 0.000 2.075 55 R HA -0.206 4.138 4.340 0.006 0.000 0.232 55 R C 2.203 178.522 176.300 0.032 0.000 1.126 55 R CA 1.902 57.999 56.100 -0.004 0.000 0.963 55 R CB -0.508 29.794 30.300 0.004 0.000 0.858 55 R HN 0.726 nan 8.270 nan 0.000 0.435 56 H N 0.266 119.325 119.070 -0.019 0.000 2.289 56 H HA -0.083 4.476 4.556 0.006 0.000 0.296 56 H C 1.745 177.066 175.328 -0.011 0.000 1.091 56 H CA 2.467 58.509 56.048 -0.010 0.000 1.274 56 H CB -0.377 29.382 29.762 -0.004 0.000 1.364 56 H HN 0.354 nan 8.280 nan 0.000 0.490 57 A N 0.953 123.699 122.820 -0.124 0.000 1.883 57 A HA -0.122 4.201 4.320 0.006 0.000 0.217 57 A C 2.680 180.181 177.584 -0.139 0.000 1.186 57 A CA 2.176 54.115 52.037 -0.164 0.000 0.624 57 A CB -1.510 17.458 19.000 -0.053 0.000 0.822 57 A HN 0.670 nan 8.150 nan 0.000 0.444 58 A N -0.488 122.276 122.820 -0.094 0.000 1.933 58 A HA -0.180 4.143 4.320 0.006 0.000 0.218 58 A C 2.141 179.684 177.584 -0.067 0.000 1.175 58 A CA 2.061 54.051 52.037 -0.078 0.000 0.628 58 A CB -0.431 18.520 19.000 -0.081 0.000 0.814 58 A HN 0.582 nan 8.150 nan 0.000 0.444 59 K N -0.498 119.855 120.400 -0.078 0.000 2.057 59 K HA -0.047 4.276 4.320 0.006 0.000 0.206 59 K C 1.750 178.297 176.600 -0.088 0.000 1.050 59 K CA 1.461 57.712 56.287 -0.059 0.000 0.935 59 K CB -0.179 32.299 32.500 -0.036 0.000 0.715 59 K HN 0.220 nan 8.250 nan 0.000 0.439 60 V N 0.845 120.658 119.914 -0.168 0.000 2.453 60 V HA -0.162 3.962 4.120 0.006 0.000 0.247 60 V C 2.184 178.218 176.094 -0.101 0.000 1.048 60 V CA 2.146 64.348 62.300 -0.164 0.000 1.049 60 V CB -0.037 31.609 31.823 -0.294 0.000 0.672 60 V HN 0.670 nan 8.190 nan 0.000 0.457 61 T N -3.643 110.855 114.554 -0.093 0.000 3.001 61 T HA 0.407 4.761 4.350 0.006 0.000 0.251 61 T C 1.286 175.963 174.700 -0.038 0.000 1.040 61 T CA 0.782 62.847 62.100 -0.059 0.000 0.985 61 T CB 0.541 69.376 68.868 -0.056 0.000 1.011 61 T HN 1.033 nan 8.240 nan 0.000 0.509 62 A N 0.559 123.358 122.820 -0.036 0.000 2.861 62 A HA -0.098 4.226 4.320 0.006 0.000 0.261 62 A C 0.226 177.803 177.584 -0.011 0.000 1.351 62 A CA 1.133 53.159 52.037 -0.018 0.000 0.904 62 A CB -2.641 16.350 19.000 -0.015 0.000 1.076 62 A HN 0.661 nan 8.150 nan 0.000 0.729 63 L N -1.060 120.151 121.223 -0.020 0.000 2.334 63 L HA 0.578 4.922 4.340 0.006 0.000 0.270 63 L C -2.122 174.727 176.870 -0.035 0.000 1.018 63 L CA -2.847 51.986 54.840 -0.012 0.000 0.811 63 L CB 1.118 43.173 42.059 -0.007 0.000 1.271 63 L HN -0.056 nan 8.230 nan 0.000 0.443 64 P HA 0.128 nan 4.420 nan 0.000 0.268 64 P C -1.238 175.979 177.300 -0.139 0.000 1.208 64 P CA -0.075 62.934 63.100 -0.152 0.000 0.777 64 P CB 0.637 32.299 31.700 -0.064 0.000 0.875 65 A N 2.469 125.137 122.820 -0.253 0.000 2.449 65 A HA 0.740 5.064 4.320 0.006 0.000 0.302 65 A C -1.044 176.482 177.584 -0.098 0.000 1.048 65 A CA -0.613 51.351 52.037 -0.122 0.000 0.708 65 A CB 0.935 19.875 19.000 -0.100 0.000 1.274 65 A HN 0.415 nan 8.150 nan 0.000 0.410 66 I N 1.298 121.877 120.570 0.014 0.000 2.465 66 I HA 0.660 4.834 4.170 0.006 0.000 0.291 66 I C 0.350 176.483 176.117 0.027 0.000 1.014 66 I CA -0.374 60.960 61.300 0.056 0.000 1.093 66 I CB 2.101 40.162 38.000 0.102 0.000 1.267 66 I HN 0.803 nan 8.210 nan 0.000 0.431 67 A N 4.354 127.190 122.820 0.028 0.000 2.423 67 A HA 0.716 5.040 4.320 0.006 0.000 0.304 67 A C -1.601 176.005 177.584 0.036 0.000 1.104 67 A CA -0.499 51.556 52.037 0.030 0.000 0.757 67 A CB 1.822 20.843 19.000 0.034 0.000 1.313 67 A HN 0.660 nan 8.150 nan 0.000 0.423 68 D N 0.572 120.997 120.400 0.042 0.000 2.629 68 D HA 0.599 5.243 4.640 0.006 0.000 0.250 68 D C -0.817 175.538 176.300 0.092 0.000 1.126 68 D CA -0.054 53.977 54.000 0.052 0.000 0.852 68 D CB 1.903 42.719 40.800 0.027 0.000 1.335 68 D HN 0.739 nan 8.370 nan 0.000 0.518 69 A N 2.654 125.551 122.820 0.127 0.000 2.318 69 A HA 0.707 5.031 4.320 0.006 0.000 0.317 69 A C -0.484 177.235 177.584 0.225 0.000 1.159 69 A CA -0.432 51.733 52.037 0.213 0.000 0.799 69 A CB 0.907 20.063 19.000 0.261 0.000 1.194 69 A HN 0.613 nan 8.150 nan 0.000 0.479 70 S N 0.882 116.735 115.700 0.256 0.000 2.638 70 S HA 0.983 5.457 4.470 0.006 0.000 0.274 70 S C -0.202 174.549 174.600 0.251 0.000 1.157 70 S CA -0.259 57.997 58.200 0.094 0.000 0.826 70 S CB 1.558 64.856 63.200 0.164 0.000 1.139 70 S HN 2.233 nan 8.310 nan 0.000 0.474 71 G N -0.603 108.270 108.800 0.122 0.000 2.441 71 G HA2 0.499 4.462 3.960 0.006 0.000 0.294 71 G HA3 0.499 4.462 3.960 0.006 0.000 0.294 71 G C -2.501 172.519 174.900 0.201 0.000 1.393 71 G CA -0.722 44.564 45.100 0.311 0.000 0.796 71 G HN 0.986 nan 8.290 nan 0.000 0.494 72 L N 0.949 122.189 121.223 0.028 0.000 2.296 72 L HA 0.856 5.200 4.340 0.006 0.000 0.286 72 L C 0.327 177.075 176.870 -0.203 0.000 1.023 72 L CA -0.752 53.887 54.840 -0.334 0.000 0.812 72 L CB 1.106 42.711 42.059 -0.757 0.000 1.223 72 L HN 1.101 nan 8.230 nan 0.000 0.421 73 A N 5.501 128.252 122.820 -0.115 0.000 2.273 73 A HA 0.702 5.026 4.320 0.006 0.000 0.315 73 A C -1.047 176.479 177.584 -0.097 0.000 1.256 73 A CA -0.537 51.490 52.037 -0.017 0.000 0.851 73 A CB 0.869 19.978 19.000 0.182 0.000 1.172 73 A HN 0.483 nan 8.150 nan 0.000 0.508 74 V N 3.471 123.312 119.914 -0.122 0.000 2.370 74 V HA 0.157 4.280 4.120 0.006 0.000 0.279 74 V C 0.478 176.532 176.094 -0.067 0.000 1.029 74 V CA -0.334 61.894 62.300 -0.121 0.000 0.870 74 V CB 1.209 32.938 31.823 -0.155 0.000 0.984 74 V HN 0.958 nan 8.190 nan 0.000 0.451 75 D N 3.128 123.494 120.400 -0.056 0.000 2.092 75 D HA -0.158 4.486 4.640 0.006 0.000 0.193 75 D C 2.012 178.296 176.300 -0.028 0.000 0.994 75 D CA 1.285 55.265 54.000 -0.032 0.000 0.828 75 D CB 0.022 40.803 40.800 -0.033 0.000 0.963 75 D HN 0.371 nan 8.370 nan 0.000 0.450 76 V N 0.482 120.375 119.914 -0.036 0.000 2.867 76 V HA -0.116 4.008 4.120 0.006 0.000 0.260 76 V C 1.611 177.695 176.094 -0.018 0.000 1.099 76 V CA 1.041 63.325 62.300 -0.026 0.000 1.122 76 V CB -0.208 31.597 31.823 -0.030 0.000 0.708 76 V HN 0.197 nan 8.190 nan 0.000 0.490 77 L N 0.197 121.406 121.223 -0.023 0.000 2.653 77 L HA 0.396 4.739 4.340 0.006 0.000 0.231 77 L C 1.609 178.478 176.870 -0.003 0.000 1.153 77 L CA 0.624 55.458 54.840 -0.011 0.000 0.933 77 L CB -0.439 41.605 42.059 -0.025 0.000 1.175 77 L HN 0.463 nan 8.230 nan 0.000 0.473 78 G N 0.415 109.212 108.800 -0.004 0.000 2.179 78 G HA2 -0.249 3.715 3.960 0.006 0.000 0.257 78 G HA3 -0.249 3.715 3.960 0.006 0.000 0.257 78 G C 0.929 175.834 174.900 0.009 0.000 1.010 78 G CA 0.349 45.452 45.100 0.004 0.000 0.736 78 G HN 0.688 nan 8.290 nan 0.000 0.513 79 G N -2.119 106.682 108.800 0.001 0.000 2.179 79 G HA2 0.252 4.216 3.960 0.006 0.000 0.220 79 G HA3 0.252 4.216 3.960 0.006 0.000 0.220 79 G C 0.853 175.756 174.900 0.005 0.000 0.990 79 G CA 1.047 46.154 45.100 0.012 0.000 0.646 79 G HN 2.248 nan 8.290 nan 0.000 0.517 80 A N 0.866 123.683 122.820 -0.006 0.000 2.406 80 A HA 0.678 5.002 4.320 0.006 0.000 0.243 80 A C -0.041 177.445 177.584 -0.163 0.000 1.082 80 A CA -0.142 51.883 52.037 -0.020 0.000 0.786 80 A CB 0.588 19.605 19.000 0.028 0.000 1.029 80 A HN 0.101 nan 8.150 nan 0.000 0.495 81 P HA 0.021 nan 4.420 nan 0.000 0.221 81 P C 1.192 178.527 177.300 0.058 0.000 1.150 81 P CA 1.520 64.551 63.100 -0.115 0.000 0.800 81 P CB -0.147 31.372 31.700 -0.300 0.000 0.787 82 G N 1.659 110.475 108.800 0.026 0.000 2.561 82 G HA2 -0.358 3.605 3.960 0.006 0.000 0.289 82 G HA3 -0.358 3.605 3.960 0.006 0.000 0.289 82 G C 0.917 175.831 174.900 0.023 0.000 1.169 82 G CA 0.471 45.630 45.100 0.098 0.000 0.980 82 G HN 0.412 nan 8.290 nan 0.000 0.550 83 I N -1.934 118.362 120.570 -0.457 0.000 3.001 83 I HA 0.230 4.404 4.170 0.006 0.000 0.268 83 I C 1.773 177.547 176.117 -0.572 0.000 1.267 83 I CA 1.240 62.100 61.300 -0.733 0.000 1.472 83 I CB -0.235 37.105 38.000 -1.101 0.000 1.089 83 I HN 0.360 nan 8.210 nan 0.000 0.468 84 Y N 0.803 121.118 120.300 0.025 0.000 2.583 84 Y HA 0.325 4.878 4.550 0.006 0.000 0.294 84 Y C 2.310 178.320 175.900 0.184 0.000 1.170 84 Y CA -0.314 57.844 58.100 0.097 0.000 1.265 84 Y CB -0.529 37.986 38.460 0.091 0.000 1.119 84 Y HN 0.093 nan 8.280 nan 0.000 0.522 85 S N 0.615 116.470 115.700 0.258 0.000 2.368 85 S HA -0.245 4.229 4.470 0.006 0.000 0.225 85 S C 2.381 177.242 174.600 0.436 0.000 1.030 85 S CA 1.383 59.779 58.200 0.327 0.000 0.999 85 S CB -0.294 63.096 63.200 0.315 0.000 0.844 85 S HN 0.634 nan 8.310 nan 0.000 0.459 86 A N 1.141 124.159 122.820 0.329 0.000 1.930 86 A HA 0.007 4.331 4.320 0.006 0.000 0.217 86 A C 1.848 179.578 177.584 0.243 0.000 1.175 86 A CA 1.047 53.244 52.037 0.267 0.000 0.627 86 A CB -0.127 18.994 19.000 0.203 0.000 0.815 86 A HN 0.209 nan 8.150 nan 0.000 0.443 87 R N -1.633 119.024 120.500 0.262 0.000 2.552 87 R HA 0.150 4.494 4.340 0.006 0.000 0.314 87 R C 0.924 177.371 176.300 0.244 0.000 1.041 87 R CA -0.281 55.947 56.100 0.213 0.000 1.076 87 R CB -0.672 29.733 30.300 0.176 0.000 1.290 87 R HN 0.669 nan 8.270 nan 0.000 0.563 88 Y N 1.983 122.397 120.300 0.189 0.000 2.114 88 Y HA -0.271 4.283 4.550 0.007 0.000 0.282 88 Y C 1.965 177.936 175.900 0.118 0.000 1.165 88 Y CA 2.161 60.368 58.100 0.179 0.000 1.148 88 Y CB -0.047 38.572 38.460 0.265 0.000 0.972 88 Y HN 0.069 nan 8.280 nan 0.000 0.504 89 S N -0.226 115.458 115.700 -0.027 0.000 2.634 89 S HA 0.510 4.983 4.470 0.006 0.000 0.221 89 S C 0.926 175.490 174.600 -0.059 0.000 0.952 89 S CA 0.258 58.377 58.200 -0.135 0.000 0.930 89 S CB -0.590 62.581 63.200 -0.048 0.000 0.780 89 S HN 0.967 nan 8.310 nan 0.000 0.498 90 G N 1.708 110.500 108.800 -0.013 0.000 2.416 90 G HA2 -0.161 3.803 3.960 0.006 0.000 0.203 90 G HA3 -0.161 3.803 3.960 0.006 0.000 0.203 90 G C -0.071 174.842 174.900 0.022 0.000 1.227 90 G CA -0.011 45.087 45.100 -0.004 0.000 1.041 90 G HN 0.188 nan 8.290 nan 0.000 0.546 91 E N 1.081 121.287 120.200 0.012 0.000 2.274 91 E HA 0.096 4.450 4.350 0.006 0.000 0.194 91 E C 1.783 178.395 176.600 0.020 0.000 0.996 91 E CA 1.652 58.063 56.400 0.018 0.000 0.840 91 E CB -0.103 29.603 29.700 0.010 0.000 0.772 91 E HN 0.593 nan 8.360 nan 0.000 0.491 92 D N -0.453 119.955 120.400 0.015 0.000 2.328 92 D HA 0.143 4.787 4.640 0.006 0.000 0.221 92 D C 0.172 176.485 176.300 0.023 0.000 1.072 92 D CA -0.096 53.913 54.000 0.016 0.000 0.850 92 D CB -0.445 40.359 40.800 0.008 0.000 0.922 92 D HN 0.034 nan 8.370 nan 0.000 0.516 93 A N 0.850 123.690 122.820 0.034 0.000 2.540 93 A HA 0.455 4.779 4.320 0.006 0.000 0.239 93 A C 0.822 178.432 177.584 0.042 0.000 1.061 93 A CA 0.303 52.368 52.037 0.047 0.000 0.758 93 A CB -0.096 18.951 19.000 0.078 0.000 0.991 93 A HN 0.372 nan 8.150 nan 0.000 0.502 94 T N -0.929 113.645 114.554 0.033 0.000 2.887 94 T HA 0.499 4.853 4.350 0.006 0.000 0.292 94 T C 0.191 174.893 174.700 0.002 0.000 1.087 94 T CA -0.386 61.728 62.100 0.025 0.000 1.009 94 T CB 1.235 70.115 68.868 0.021 0.000 1.203 94 T HN 0.386 nan 8.240 nan 0.000 0.518 95 D N 0.028 120.424 120.400 -0.008 0.000 2.123 95 D HA -0.106 4.538 4.640 0.006 0.000 0.196 95 D C 1.928 178.175 176.300 -0.089 0.000 0.992 95 D CA 1.520 55.474 54.000 -0.075 0.000 0.833 95 D CB -0.221 40.570 40.800 -0.015 0.000 0.954 95 D HN 0.656 nan 8.370 nan 0.000 0.455 96 Q N 0.941 120.728 119.800 -0.021 0.000 2.079 96 Q HA -0.078 4.266 4.340 0.006 0.000 0.200 96 Q C 1.857 177.867 176.000 0.016 0.000 0.974 96 Q CA 1.451 57.255 55.803 0.001 0.000 0.840 96 Q CB 0.054 28.802 28.738 0.018 0.000 0.898 96 Q HN 0.119 nan 8.270 nan 0.000 0.430 97 K N -0.286 120.125 120.400 0.019 0.000 2.057 97 K HA -0.106 4.217 4.320 0.006 0.000 0.207 97 K C 1.839 178.482 176.600 0.071 0.000 1.049 97 K CA 1.228 57.536 56.287 0.035 0.000 0.931 97 K CB -0.083 32.433 32.500 0.026 0.000 0.714 97 K HN 0.241 nan 8.250 nan 0.000 0.440 98 N N 1.299 120.042 118.700 0.072 0.000 2.084 98 N HA -0.158 4.586 4.740 0.006 0.000 0.190 98 N C 1.877 177.562 175.510 0.292 0.000 1.030 98 N CA 1.267 54.440 53.050 0.204 0.000 0.849 98 N CB -0.343 38.166 38.487 0.037 0.000 1.012 98 N HN 0.168 nan 8.380 nan 0.000 0.423 99 L N 0.040 121.301 121.223 0.062 0.000 2.141 99 L HA 0.049 4.393 4.340 0.006 0.000 0.209 99 L C 2.199 179.191 176.870 0.203 0.000 1.094 99 L CA 1.581 56.542 54.840 0.201 0.000 0.763 99 L CB -1.141 40.980 42.059 0.103 0.000 0.908 99 L HN -0.082 nan 8.230 nan 0.000 0.437 100 Q N 0.824 120.706 119.800 0.137 0.000 2.119 100 Q HA -0.204 4.139 4.340 0.006 0.000 0.201 100 Q C 2.338 178.420 176.000 0.136 0.000 0.972 100 Q CA 1.978 57.848 55.803 0.111 0.000 0.847 100 Q CB -0.296 28.484 28.738 0.070 0.000 0.903 100 Q HN 0.697 nan 8.270 nan 0.000 0.433 101 K N -0.747 119.756 120.400 0.173 0.000 2.097 101 K HA -0.161 4.162 4.320 0.006 0.000 0.206 101 K C 1.857 178.644 176.600 0.312 0.000 1.049 101 K CA 1.255 57.642 56.287 0.167 0.000 0.933 101 K CB -0.201 32.321 32.500 0.037 0.000 0.717 101 K HN 0.271 nan 8.250 nan 0.000 0.442 102 L N 1.522 123.013 121.223 0.446 0.000 2.044 102 L HA -0.090 4.254 4.340 0.006 0.000 0.205 102 L C 1.730 178.698 176.870 0.164 0.000 1.075 102 L CA 1.294 56.338 54.840 0.340 0.000 0.747 102 L CB -0.472 41.720 42.059 0.220 0.000 0.903 102 L HN 0.255 nan 8.230 nan 0.000 0.435 103 L N -0.513 120.789 121.223 0.133 0.000 2.331 103 L HA -0.449 3.895 4.340 0.006 0.000 0.245 103 L C 2.534 179.449 176.870 0.075 0.000 1.126 103 L CA 2.244 57.138 54.840 0.091 0.000 0.834 103 L CB -1.452 40.656 42.059 0.082 0.000 0.982 103 L HN 0.376 nan 8.230 nan 0.000 0.432 104 E N -0.216 120.035 120.200 0.085 0.000 2.077 104 E HA -0.083 4.270 4.350 0.006 0.000 0.193 104 E C 1.027 177.664 176.600 0.062 0.000 0.989 104 E CA 1.271 57.707 56.400 0.060 0.000 0.800 104 E CB -0.197 29.534 29.700 0.052 0.000 0.746 104 E HN 0.480 nan 8.360 nan 0.000 0.452 108 D N 1.467 121.865 120.400 -0.002 0.000 2.424 108 D HA 0.129 4.773 4.640 0.006 0.000 0.220 108 D C -0.438 175.855 176.300 -0.013 0.000 1.150 108 D CA 0.193 54.189 54.000 -0.008 0.000 0.831 108 D CB 1.054 41.851 40.800 -0.004 0.000 0.981 108 D HN -0.094 nan 8.370 nan 0.000 0.500 109 V N 3.000 122.905 119.914 -0.016 0.000 2.455 109 V HA 0.164 4.288 4.120 0.006 0.000 0.273 109 V C -1.869 174.206 176.094 -0.032 0.000 1.045 109 V CA -1.341 60.945 62.300 -0.023 0.000 0.976 109 V CB 1.000 32.807 31.823 -0.026 0.000 0.993 109 V HN -0.079 nan 8.190 nan 0.000 0.475 110 P HA 0.076 nan 4.420 nan 0.000 0.269 110 P C 0.460 177.730 177.300 -0.050 0.000 1.217 110 P CA -0.155 62.922 63.100 -0.038 0.000 0.783 110 P CB 0.588 32.268 31.700 -0.033 0.000 0.898 111 D N 0.681 121.046 120.400 -0.057 0.000 2.218 111 D HA -0.145 4.499 4.640 0.006 0.000 0.204 111 D C 0.951 177.205 176.300 -0.076 0.000 0.976 111 D CA 1.304 55.258 54.000 -0.076 0.000 0.853 111 D CB -0.337 40.414 40.800 -0.082 0.000 0.939 111 D HN 0.535 nan 8.370 nan 0.000 0.481 112 D N -0.450 119.914 120.400 -0.060 0.000 2.328 112 D HA -0.062 4.582 4.640 0.006 0.000 0.226 112 D C 0.850 177.119 176.300 -0.052 0.000 1.066 112 D CA 0.218 54.185 54.000 -0.055 0.000 0.861 112 D CB -0.304 40.470 40.800 -0.044 0.000 0.912 112 D HN 0.168 nan 8.370 nan 0.000 0.521 113 Q N -0.214 119.554 119.800 -0.055 0.000 2.135 113 Q HA 0.284 4.628 4.340 0.006 0.000 0.222 113 Q C 0.581 176.544 176.000 -0.062 0.000 0.808 113 Q CA -0.213 55.560 55.803 -0.050 0.000 1.049 113 Q CB 0.859 29.574 28.738 -0.039 0.000 1.168 113 Q HN 0.187 nan 8.270 nan 0.000 0.483 114 R N 0.459 120.912 120.500 -0.079 0.000 2.466 114 R HA 0.120 4.463 4.340 0.006 0.000 0.279 114 R C -0.287 175.940 176.300 -0.122 0.000 0.976 114 R CA -0.094 55.949 56.100 -0.095 0.000 1.081 114 R CB 0.319 30.557 30.300 -0.103 0.000 1.215 114 R HN 0.153 nan 8.270 nan 0.000 0.546 115 Q N 0.729 120.463 119.800 -0.109 0.000 2.392 115 Q HA 0.368 4.712 4.340 0.006 0.000 0.262 115 Q C -0.285 175.637 176.000 -0.129 0.000 1.003 115 Q CA 0.319 56.047 55.803 -0.126 0.000 0.888 115 Q CB 1.162 29.845 28.738 -0.091 0.000 1.260 115 Q HN 0.288 nan 8.270 nan 0.000 0.435 116 A N 1.843 124.568 122.820 -0.158 0.000 2.599 116 A HA 0.845 5.169 4.320 0.006 0.000 0.290 116 A C -1.477 176.054 177.584 -0.088 0.000 1.101 116 A CA -0.770 51.188 52.037 -0.132 0.000 0.674 116 A CB 1.823 20.727 19.000 -0.160 0.000 1.277 116 A HN 0.608 nan 8.150 nan 0.000 0.419 117 R N 0.389 120.816 120.500 -0.122 0.000 2.522 117 R HA 0.568 4.911 4.340 0.006 0.000 0.283 117 R C -1.982 174.073 176.300 -0.407 0.000 1.074 117 R CA -0.500 55.496 56.100 -0.174 0.000 0.925 117 R CB 0.914 31.101 30.300 -0.189 0.000 1.205 117 R HN 0.554 nan 8.270 nan 0.000 0.436 118 F N 2.415 122.089 119.950 -0.461 0.000 2.389 118 F HA 0.309 4.839 4.527 0.005 0.000 0.337 118 F C 0.386 175.793 175.800 -0.655 0.000 1.112 118 F CA 0.409 57.989 58.000 -0.699 0.000 1.192 118 F CB 0.935 39.176 39.000 -1.264 0.000 1.185 118 F HN 0.498 nan 8.300 nan 0.000 0.552 119 H N 0.296 119.267 119.070 -0.165 0.000 2.572 119 H HA 0.529 5.089 4.556 0.007 0.000 0.359 119 H C -1.114 174.113 175.328 -0.170 0.000 1.134 119 H CA -0.683 55.220 56.048 -0.241 0.000 1.187 119 H CB 1.861 31.238 29.762 -0.641 0.000 1.597 119 H HN 0.725 nan 8.280 nan 0.000 0.524 120 C N 3.930 123.283 119.300 0.088 0.000 2.482 120 C HA 0.705 5.169 4.460 0.006 0.000 0.317 120 C C -1.163 173.853 174.990 0.042 0.000 1.197 120 C CA -0.354 58.696 59.018 0.052 0.000 1.432 120 C CB -0.143 27.612 27.740 0.024 0.000 2.062 120 C HN 0.648 nan 8.230 nan 0.000 0.471 121 V N 7.258 127.199 119.914 0.046 0.000 2.448 121 V HA 0.521 4.645 4.120 0.006 0.000 0.295 121 V C -0.235 175.901 176.094 0.071 0.000 1.025 121 V CA -0.333 62.028 62.300 0.101 0.000 0.859 121 V CB 1.532 33.440 31.823 0.142 0.000 0.988 121 V HN 0.799 nan 8.190 nan 0.000 0.431 122 L N 5.081 126.335 121.223 0.051 0.000 2.334 122 L HA 0.780 5.124 4.340 0.006 0.000 0.276 122 L C -0.700 176.199 176.870 0.047 0.000 1.014 122 L CA -0.831 54.028 54.840 0.032 0.000 0.815 122 L CB 2.110 44.165 42.059 -0.008 0.000 1.268 122 L HN 0.331 nan 8.230 nan 0.000 0.428 123 V N 1.876 121.822 119.914 0.054 0.000 2.735 123 V HA 0.389 4.513 4.120 0.006 0.000 0.310 123 V C -1.465 174.689 176.094 0.100 0.000 1.061 123 V CA -0.703 61.636 62.300 0.064 0.000 0.913 123 V CB 2.400 34.248 31.823 0.042 0.000 1.005 123 V HN 0.541 nan 8.190 nan 0.000 0.428 124 Y N 4.804 125.086 120.300 -0.029 0.000 2.350 124 Y HA 0.781 5.334 4.550 0.006 0.000 0.338 124 Y C -1.374 174.507 175.900 -0.033 0.000 0.961 124 Y CA -0.869 57.211 58.100 -0.033 0.000 1.100 124 Y CB 1.590 40.024 38.460 -0.043 0.000 1.179 124 Y HN 0.502 nan 8.280 nan 0.000 0.454 125 L N 7.178 128.040 121.223 -0.601 0.000 2.333 125 L HA 0.531 4.875 4.340 0.006 0.000 0.280 125 L C 0.933 177.355 176.870 -0.747 0.000 1.004 125 L CA -0.263 54.271 54.840 -0.510 0.000 0.820 125 L CB 1.849 43.731 42.059 -0.293 0.000 1.247 125 L HN 0.741 nan 8.230 nan 0.000 0.416 126 R N 1.606 121.803 120.500 -0.506 0.000 2.092 126 R HA 0.015 4.358 4.340 0.006 0.000 0.231 126 R C 0.047 176.321 176.300 -0.042 0.000 1.119 126 R CA 1.139 57.108 56.100 -0.217 0.000 0.970 126 R CB -0.103 30.244 30.300 0.079 0.000 0.864 126 R HN 0.710 nan 8.270 nan 0.000 0.440 127 H N -4.278 114.715 119.070 -0.128 0.000 2.990 127 H HA 0.401 4.961 4.556 0.006 0.000 0.343 127 H C 0.291 175.572 175.328 -0.079 0.000 1.270 127 H CA -0.237 55.758 56.048 -0.087 0.000 1.118 127 H CB 1.193 30.926 29.762 -0.048 0.000 1.861 127 H HN -0.077 nan 8.280 nan 0.000 0.544 128 A N 0.708 123.531 122.820 0.006 0.000 1.927 128 A HA -0.203 4.121 4.320 0.006 0.000 0.220 128 A C 1.332 178.863 177.584 -0.088 0.000 1.185 128 A CA 1.969 53.982 52.037 -0.041 0.000 0.639 128 A CB -0.642 18.365 19.000 0.011 0.000 0.820 128 A HN 0.750 nan 8.150 nan 0.000 0.451 129 E N 0.165 120.346 120.200 -0.033 0.000 2.437 129 E HA 0.035 4.388 4.350 0.006 0.000 0.195 129 E C -0.678 175.783 176.600 -0.231 0.000 1.029 129 E CA -0.374 56.001 56.400 -0.042 0.000 0.948 129 E CB -0.028 29.730 29.700 0.098 0.000 1.082 129 E HN 0.471 nan 8.360 nan 0.000 0.456 130 D N 2.798 122.757 120.400 -0.736 0.000 2.502 130 D HA -0.059 4.584 4.640 0.006 0.000 0.249 130 D C -1.227 174.954 176.300 -0.200 0.000 1.188 130 D CA -1.234 52.403 54.000 -0.605 0.000 0.890 130 D CB 1.057 41.529 40.800 -0.547 0.000 1.140 130 D HN 0.054 nan 8.370 nan 0.000 0.505 131 P HA 0.000 nan 4.420 nan 0.000 0.236 131 P C 0.057 177.347 177.300 -0.017 0.000 1.177 131 P CA 0.502 63.587 63.100 -0.025 0.000 0.773 131 P CB 0.203 31.910 31.700 0.012 0.000 0.878 132 T N -2.710 111.833 114.554 -0.018 0.000 3.658 132 T HA 0.335 4.689 4.350 0.006 0.000 0.245 132 T C -2.690 172.015 174.700 0.009 0.000 1.292 132 T CA -1.948 60.155 62.100 0.005 0.000 1.598 132 T CB 0.306 69.188 68.868 0.023 0.000 0.861 132 T HN -0.025 nan 8.240 nan 0.000 0.663 133 P HA 0.218 nan 4.420 nan 0.000 0.270 133 P C -0.064 177.270 177.300 0.057 0.000 1.223 133 P CA -0.526 62.580 63.100 0.009 0.000 0.785 133 P CB 1.079 32.768 31.700 -0.018 0.000 0.923 134 L N 1.422 122.713 121.223 0.112 0.000 2.319 134 L HA 0.288 4.632 4.340 0.006 0.000 0.280 134 L C 0.082 176.995 176.870 0.072 0.000 1.099 134 L CA -0.541 54.352 54.840 0.090 0.000 0.828 134 L CB 0.783 42.900 42.059 0.097 0.000 1.150 134 L HN 0.093 nan 8.230 nan 0.000 0.442 135 V N 2.954 122.901 119.914 0.054 0.000 2.482 135 V HA 0.378 4.502 4.120 0.006 0.000 0.295 135 V C -0.388 175.748 176.094 0.069 0.000 1.026 135 V CA -0.480 61.861 62.300 0.067 0.000 0.856 135 V CB 1.717 33.585 31.823 0.075 0.000 1.001 135 V HN 0.865 nan 8.190 nan 0.000 0.424 136 C N 4.186 123.518 119.300 0.054 0.000 2.634 136 C HA 0.918 5.381 4.460 0.006 0.000 0.313 136 C C -0.350 174.676 174.990 0.059 0.000 1.198 136 C CA -0.658 58.361 59.018 0.002 0.000 1.605 136 C CB 1.551 29.251 27.740 -0.066 0.000 2.196 136 C HN 1.134 nan 8.230 nan 0.000 0.486 137 H N -0.743 118.330 119.070 0.005 0.000 2.946 137 H HA 0.869 5.429 4.556 0.006 0.000 0.365 137 H C -0.484 174.852 175.328 0.013 0.000 1.197 137 H CA -0.482 55.576 56.048 0.017 0.000 1.131 137 H CB 1.520 31.310 29.762 0.046 0.000 1.849 137 H HN 0.948 nan 8.280 nan 0.000 0.555 138 G N -0.194 108.700 108.800 0.156 0.000 2.733 138 G HA2 0.521 4.485 3.960 0.006 0.000 0.297 138 G HA3 0.521 4.485 3.960 0.006 0.000 0.297 138 G C -1.364 173.641 174.900 0.175 0.000 1.422 138 G CA -0.491 44.667 45.100 0.097 0.000 0.942 138 G HN 1.071 nan 8.290 nan 0.000 0.510 139 S N -0.473 115.320 115.700 0.154 0.000 2.627 139 S HA 0.825 5.299 4.470 0.006 0.000 0.283 139 S C -2.021 172.713 174.600 0.223 0.000 1.127 139 S CA -0.863 57.392 58.200 0.090 0.000 0.863 139 S CB 2.612 65.771 63.200 -0.068 0.000 1.121 139 S HN 1.255 nan 8.310 nan 0.000 0.479 140 W N 2.866 124.142 121.300 -0.040 0.000 2.957 140 W HA 0.524 5.187 4.660 0.004 0.000 0.327 140 W C -3.240 173.374 176.519 0.157 0.000 1.039 140 W CA -2.018 55.378 57.345 0.086 0.000 1.257 140 W CB 1.545 31.100 29.460 0.159 0.000 1.238 140 W HN 0.612 nan 8.180 nan 0.000 0.406 141 P HA 0.685 nan 4.420 nan 0.000 0.281 141 P C -0.112 177.042 177.300 -0.242 0.000 1.249 141 P CA 0.298 63.392 63.100 -0.010 0.000 0.810 141 P CB 2.568 34.260 31.700 -0.014 0.000 1.008 142 G N -0.117 108.404 108.800 -0.466 0.000 2.570 142 G HA2 0.528 4.492 3.960 0.006 0.000 0.310 142 G HA3 0.528 4.492 3.960 0.006 0.000 0.310 142 G C -1.932 172.557 174.900 -0.685 0.000 1.266 142 G CA -0.459 44.069 45.100 -0.952 0.000 0.825 142 G HN 0.388 nan 8.290 nan 0.000 0.483 143 V N 0.922 120.425 119.914 -0.684 0.000 2.760 143 V HA 0.437 4.560 4.120 0.006 0.000 0.309 143 V C -0.588 175.311 176.094 -0.326 0.000 1.077 143 V CA -0.820 61.269 62.300 -0.351 0.000 0.910 143 V CB 1.857 33.579 31.823 -0.169 0.000 1.008 143 V HN 0.624 nan 8.190 nan 0.000 0.424 144 I N 3.628 124.067 120.570 -0.219 0.000 2.471 144 I HA 0.236 4.410 4.170 0.006 0.000 0.286 144 I C 1.177 177.232 176.117 -0.102 0.000 1.079 144 I CA 0.322 61.544 61.300 -0.131 0.000 1.398 144 I CB 1.044 38.986 38.000 -0.095 0.000 1.403 144 I HN 0.884 nan 8.210 nan 0.000 0.530 145 T N 4.170 118.689 114.554 -0.058 0.000 2.726 145 T HA 0.277 4.631 4.350 0.006 0.000 0.294 145 T C 1.105 175.779 174.700 -0.044 0.000 1.013 145 T CA -0.320 61.739 62.100 -0.068 0.000 0.996 145 T CB 1.214 70.074 68.868 -0.014 0.000 1.016 145 T HN 0.602 nan 8.240 nan 0.000 0.529 146 R N -0.083 120.387 120.500 -0.050 0.000 2.265 146 R HA 0.220 4.564 4.340 0.006 0.000 0.194 146 R C 0.091 176.390 176.300 -0.002 0.000 0.931 146 R CA 0.296 56.380 56.100 -0.027 0.000 1.032 146 R CB 0.313 30.589 30.300 -0.041 0.000 0.980 146 R HN 0.628 nan 8.270 nan 0.000 0.497 147 E N 0.251 120.453 120.200 0.003 0.000 2.356 147 E HA 0.330 4.684 4.350 0.006 0.000 0.275 147 E C -2.734 173.889 176.600 0.039 0.000 0.904 147 E CA -2.508 53.904 56.400 0.021 0.000 0.757 147 E CB 2.044 31.751 29.700 0.012 0.000 1.232 147 E HN -0.175 nan 8.360 nan 0.000 0.442 148 P HA 0.341 nan 4.420 nan 0.000 0.271 148 P C -1.267 176.072 177.300 0.066 0.000 1.218 148 P CA -0.266 62.875 63.100 0.069 0.000 0.780 148 P CB 0.681 32.421 31.700 0.066 0.000 0.901 149 A N 1.654 124.524 122.820 0.083 0.000 2.459 149 A HA 0.770 5.094 4.320 0.006 0.000 0.296 149 A C -0.164 177.474 177.584 0.090 0.000 1.039 149 A CA -0.051 52.035 52.037 0.082 0.000 0.698 149 A CB 1.105 20.162 19.000 0.094 0.000 1.261 149 A HN 0.888 nan 8.150 nan 0.000 0.405 150 G N 0.543 109.389 108.800 0.076 0.000 2.692 150 G HA2 0.291 4.255 3.960 0.006 0.000 0.686 150 G HA3 0.291 4.255 3.960 0.006 0.000 0.686 150 G C 0.260 175.204 174.900 0.073 0.000 1.243 150 G CA 0.473 45.619 45.100 0.076 0.000 0.782 150 G HN 2.227 nan 8.290 nan 0.000 0.625 151 T N -1.078 113.517 114.554 0.067 0.000 3.043 151 T HA 0.586 4.940 4.350 0.006 0.000 0.272 151 T C 1.360 176.103 174.700 0.072 0.000 0.990 151 T CA 1.223 63.361 62.100 0.064 0.000 0.897 151 T CB 0.649 69.549 68.868 0.053 0.000 1.111 151 T HN 1.919 nan 8.240 nan 0.000 0.529 152 G N 0.187 109.034 108.800 0.078 0.000 2.616 152 G HA2 0.528 4.491 3.960 0.006 0.000 0.268 152 G HA3 0.528 4.491 3.960 0.006 0.000 0.268 152 G C 0.780 175.743 174.900 0.107 0.000 1.213 152 G CA 0.056 45.207 45.100 0.085 0.000 0.926 152 G HN 0.990 nan 8.290 nan 0.000 0.523 153 G N -0.676 108.202 108.800 0.131 0.000 2.552 153 G HA2 0.264 4.228 3.960 0.006 0.000 0.265 153 G HA3 0.264 4.228 3.960 0.006 0.000 0.265 153 G C -0.052 175.021 174.900 0.287 0.000 1.234 153 G CA 0.902 46.117 45.100 0.193 0.000 0.944 153 G HN 2.147 nan 8.290 nan 0.000 0.568 154 F N -3.366 116.600 119.950 0.027 0.000 2.877 154 F HA 0.687 5.218 4.527 0.007 0.000 0.319 154 F C 1.102 176.915 175.800 0.022 0.000 1.174 154 F CA 0.280 58.288 58.000 0.015 0.000 0.903 154 F CB 0.679 39.678 39.000 -0.001 0.000 1.357 154 F HN 2.441 nan 8.300 nan 0.000 0.472 155 G N 0.881 109.714 108.800 0.055 0.000 2.611 155 G HA2 -0.369 3.595 3.960 0.006 0.000 0.301 155 G HA3 -0.369 3.595 3.960 0.006 0.000 0.301 155 G C -0.107 174.680 174.900 -0.189 0.000 1.233 155 G CA 0.772 45.785 45.100 -0.145 0.000 0.993 155 G HN 1.088 nan 8.290 nan 0.000 0.553 156 Y N 2.042 122.365 120.300 0.038 0.000 2.471 156 Y HA 0.175 4.728 4.550 0.006 0.000 0.286 156 Y C 2.403 178.404 175.900 0.169 0.000 1.188 156 Y CA 0.688 58.864 58.100 0.128 0.000 1.286 156 Y CB 0.041 38.589 38.460 0.147 0.000 1.072 156 Y HN 0.359 nan 8.280 nan 0.000 0.517 157 D N 0.919 121.427 120.400 0.179 0.000 2.133 157 D HA -0.166 4.477 4.640 0.006 0.000 0.195 157 D C -0.582 175.845 176.300 0.213 0.000 0.997 157 D CA 1.393 55.503 54.000 0.182 0.000 0.840 157 D CB -1.328 39.501 40.800 0.048 0.000 0.947 157 D HN 0.267 nan 8.370 nan 0.000 0.452 158 P HA -0.043 nan 4.420 nan 0.000 0.225 158 P C 1.322 178.717 177.300 0.158 0.000 1.148 158 P CA 0.850 64.035 63.100 0.142 0.000 0.779 158 P CB -0.141 31.622 31.700 0.105 0.000 0.780 159 I N -7.407 113.280 120.570 0.196 0.000 3.974 159 I HA 0.348 4.522 4.170 0.006 0.000 0.334 159 I C -0.214 176.011 176.117 0.179 0.000 1.437 159 I CA -0.425 60.974 61.300 0.166 0.000 1.113 159 I CB -0.061 38.028 38.000 0.149 0.000 1.063 159 I HN -0.295 nan 8.210 nan 0.000 0.400 160 F N 2.568 122.543 119.950 0.042 0.000 2.293 160 F HA 0.495 5.027 4.527 0.008 0.000 0.370 160 F C -0.538 175.238 175.800 -0.040 0.000 1.090 160 F CA -1.392 56.572 58.000 -0.061 0.000 1.133 160 F CB 0.778 39.744 39.000 -0.057 0.000 1.360 160 F HN -0.002 nan 8.300 nan 0.000 0.489 161 F N 5.978 125.654 119.950 -0.457 0.000 2.412 161 F HA 0.521 5.048 4.527 0.000 0.000 0.348 161 F C -0.756 174.701 175.800 -0.572 0.000 1.102 161 F CA -0.466 57.317 58.000 -0.362 0.000 1.196 161 F CB 0.886 39.730 39.000 -0.260 0.000 1.144 161 F HN 0.087 nan 8.300 nan 0.000 0.541 162 V N 9.181 128.580 119.914 -0.857 0.000 2.293 162 V HA 0.193 4.317 4.120 0.006 0.000 0.275 162 V C -1.808 173.898 176.094 -0.646 0.000 1.021 162 V CA -1.300 60.619 62.300 -0.634 0.000 0.815 162 V CB 1.029 32.663 31.823 -0.315 0.000 1.025 162 V HN 0.685 nan 8.190 nan 0.000 0.448 163 P HA -0.188 nan 4.420 nan 0.000 0.216 163 P C 1.883 179.111 177.300 -0.120 0.000 1.150 163 P CA 1.835 64.850 63.100 -0.143 0.000 0.843 163 P CB 0.210 31.900 31.700 -0.017 0.000 0.787 164 S N -1.234 114.412 115.700 -0.089 0.000 2.423 164 S HA -0.117 4.357 4.470 0.006 0.000 0.231 164 S C 1.592 176.168 174.600 -0.040 0.000 1.014 164 S CA 0.994 59.179 58.200 -0.024 0.000 0.965 164 S CB -0.737 62.486 63.200 0.038 0.000 0.785 164 S HN 0.110 nan 8.310 nan 0.000 0.495 165 E N 0.646 120.782 120.200 -0.106 0.000 2.431 165 E HA 0.243 4.596 4.350 0.006 0.000 0.200 165 E C 1.422 177.930 176.600 -0.153 0.000 0.995 165 E CA 0.569 56.913 56.400 -0.094 0.000 0.915 165 E CB -0.236 29.431 29.700 -0.055 0.000 0.930 165 E HN 0.643 nan 8.360 nan 0.000 0.496 166 G N 2.749 111.377 108.800 -0.287 0.000 2.179 166 G HA2 -0.327 3.637 3.960 0.006 0.000 0.257 166 G HA3 -0.327 3.637 3.960 0.006 0.000 0.257 166 G C 0.185 174.948 174.900 -0.229 0.000 1.010 166 G CA 1.331 46.320 45.100 -0.186 0.000 0.736 166 G HN 0.377 nan 8.290 nan 0.000 0.513 167 K N -1.904 118.155 120.400 -0.570 0.000 2.578 167 K HA 0.717 5.040 4.320 0.006 0.000 0.287 167 K C 0.044 176.430 176.600 -0.356 0.000 1.010 167 K CA -0.436 55.695 56.287 -0.260 0.000 0.889 167 K CB 0.517 32.995 32.500 -0.037 0.000 1.514 167 K HN 0.506 nan 8.250 nan 0.000 0.424 168 T N -2.244 112.299 114.554 -0.018 0.000 2.828 168 T HA 0.353 4.707 4.350 0.006 0.000 0.290 168 T C 1.406 176.165 174.700 0.097 0.000 1.019 168 T CA -0.062 62.071 62.100 0.054 0.000 1.031 168 T CB 1.261 70.225 68.868 0.160 0.000 1.001 168 T HN 0.692 nan 8.240 nan 0.000 0.531 169 A N 1.223 124.163 122.820 0.199 0.000 1.978 169 A HA 0.122 4.445 4.320 0.006 0.000 0.220 169 A C 2.589 180.300 177.584 0.212 0.000 1.170 169 A CA 1.843 54.062 52.037 0.302 0.000 0.636 169 A CB -1.495 17.737 19.000 0.387 0.000 0.810 169 A HN 1.285 nan 8.150 nan 0.000 0.448 170 A N -0.597 122.322 122.820 0.164 0.000 2.066 170 A HA -0.051 4.273 4.320 0.006 0.000 0.218 170 A C 1.761 179.408 177.584 0.104 0.000 1.157 170 A CA 1.303 53.414 52.037 0.123 0.000 0.670 170 A CB -0.327 18.740 19.000 0.112 0.000 0.804 170 A HN 0.642 nan 8.150 nan 0.000 0.453 171 E N -0.516 119.746 120.200 0.102 0.000 2.442 171 E HA 0.146 4.499 4.350 0.006 0.000 0.195 171 E C -0.241 176.402 176.600 0.073 0.000 1.030 171 E CA -0.315 56.133 56.400 0.080 0.000 0.869 171 E CB 0.002 29.746 29.700 0.073 0.000 0.857 171 E HN 0.559 nan 8.360 nan 0.000 0.505 172 L N 1.917 123.195 121.223 0.092 0.000 2.417 172 L HA 0.093 4.437 4.340 0.006 0.000 0.268 172 L C 1.072 177.983 176.870 0.068 0.000 1.158 172 L CA -0.509 54.383 54.840 0.087 0.000 0.819 172 L CB 0.499 42.637 42.059 0.131 0.000 1.112 172 L HN 0.068 nan 8.230 nan 0.000 0.458 173 T N -0.832 113.751 114.554 0.048 0.000 2.802 173 T HA 0.113 4.467 4.350 0.006 0.000 0.305 173 T C 1.256 175.975 174.700 0.031 0.000 1.053 173 T CA -0.401 61.721 62.100 0.036 0.000 1.058 173 T CB 0.688 69.569 68.868 0.023 0.000 0.988 173 T HN 0.567 nan 8.240 nan 0.000 0.539 174 R N 0.510 121.024 120.500 0.024 0.000 2.091 174 R HA -0.136 4.207 4.340 0.006 0.000 0.238 174 R C 2.496 178.790 176.300 -0.010 0.000 1.136 174 R CA 1.908 58.015 56.100 0.013 0.000 0.959 174 R CB -0.444 29.861 30.300 0.009 0.000 0.856 174 R HN 0.905 nan 8.270 nan 0.000 0.437 175 E N 1.306 121.500 120.200 -0.010 0.000 2.072 175 E HA -0.204 4.150 4.350 0.006 0.000 0.191 175 E C 1.637 178.219 176.600 -0.031 0.000 0.985 175 E CA 1.224 57.611 56.400 -0.023 0.000 0.801 175 E CB 0.149 29.840 29.700 -0.015 0.000 0.750 175 E HN 0.388 nan 8.360 nan 0.000 0.452 176 E N 0.500 120.693 120.200 -0.012 0.000 2.110 176 E HA -0.195 4.159 4.350 0.006 0.000 0.193 176 E C 2.089 178.670 176.600 -0.033 0.000 0.988 176 E CA 0.982 57.377 56.400 -0.008 0.000 0.804 176 E CB -0.027 29.687 29.700 0.024 0.000 0.745 176 E HN 0.128 nan 8.360 nan 0.000 0.458 177 K N 0.879 121.262 120.400 -0.029 0.000 2.025 177 K HA -0.139 4.184 4.320 0.006 0.000 0.207 177 K C 2.323 178.783 176.600 -0.233 0.000 1.049 177 K CA 1.570 57.802 56.287 -0.092 0.000 0.933 177 K CB -0.068 32.427 32.500 -0.009 0.000 0.714 177 K HN 0.098 nan 8.250 nan 0.000 0.438 178 S N 0.071 115.675 115.700 -0.160 0.000 2.442 178 S HA -0.080 4.394 4.470 0.006 0.000 0.236 178 S C 2.033 176.514 174.600 -0.198 0.000 1.007 178 S CA 0.906 58.997 58.200 -0.182 0.000 0.965 178 S CB -0.162 62.968 63.200 -0.117 0.000 0.773 178 S HN 0.383 nan 8.310 nan 0.000 0.504 179 A N 1.858 124.578 122.820 -0.168 0.000 2.014 179 A HA 0.307 4.631 4.320 0.006 0.000 0.218 179 A C 2.176 179.642 177.584 -0.197 0.000 1.163 179 A CA 1.119 53.070 52.037 -0.144 0.000 0.652 179 A CB -0.578 18.370 19.000 -0.088 0.000 0.808 179 A HN 0.968 nan 8.150 nan 0.000 0.449 180 I N -3.692 116.689 120.570 -0.314 0.000 4.526 180 I HA 0.213 4.387 4.170 0.006 0.000 0.330 180 I C 0.781 176.361 176.117 -0.895 0.000 1.323 180 I CA 0.275 61.331 61.300 -0.407 0.000 1.218 180 I CB 0.047 37.929 38.000 -0.197 0.000 1.233 180 I HN 0.154 nan 8.210 nan 0.000 0.430 181 S N 1.903 116.954 115.700 -1.081 0.000 2.600 181 S HA 0.054 4.528 4.470 0.006 0.000 0.265 181 S C 1.572 175.800 174.600 -0.620 0.000 1.325 181 S CA 0.379 57.702 58.200 -1.462 0.000 1.002 181 S CB 0.228 62.808 63.200 -1.033 0.000 0.921 181 S HN 0.537 nan 8.310 nan 0.000 0.554 182 H N 1.447 120.302 119.070 -0.358 0.000 2.357 182 H HA -0.180 4.380 4.556 0.006 0.000 0.296 182 H C 2.050 177.284 175.328 -0.157 0.000 1.108 182 H CA 2.143 58.123 56.048 -0.113 0.000 1.273 182 H CB -0.695 29.079 29.762 0.020 0.000 1.367 182 H HN 0.784 nan 8.280 nan 0.000 0.498 183 R N 1.232 121.247 120.500 -0.808 0.000 2.075 183 R HA -0.014 4.329 4.340 0.006 0.000 0.226 183 R C 2.794 178.895 176.300 -0.331 0.000 1.114 183 R CA 1.097 56.871 56.100 -0.542 0.000 0.972 183 R CB -0.496 29.448 30.300 -0.593 0.000 0.869 183 R HN 0.411 nan 8.270 nan 0.000 0.437 184 G N 0.514 109.105 108.800 -0.348 0.000 2.440 184 G HA2 -0.300 3.664 3.960 0.006 0.000 0.218 184 G HA3 -0.300 3.664 3.960 0.006 0.000 0.218 184 G C 1.227 176.001 174.900 -0.209 0.000 1.154 184 G CA 0.684 45.630 45.100 -0.256 0.000 0.767 184 G HN 0.408 nan 8.290 nan 0.000 0.552 185 Q N 0.230 119.901 119.800 -0.215 0.000 2.020 185 Q HA -0.006 4.337 4.340 0.006 0.000 0.202 185 Q C 3.037 178.951 176.000 -0.143 0.000 0.982 185 Q CA 1.373 57.081 55.803 -0.157 0.000 0.838 185 Q CB -0.314 28.348 28.738 -0.127 0.000 0.899 185 Q HN 0.466 nan 8.270 nan 0.000 0.423 186 A N 0.851 123.586 122.820 -0.141 0.000 1.933 186 A HA -0.172 4.152 4.320 0.006 0.000 0.218 186 A C 2.056 179.563 177.584 -0.128 0.000 1.175 186 A CA 1.188 53.153 52.037 -0.120 0.000 0.628 186 A CB -0.575 18.376 19.000 -0.082 0.000 0.814 186 A HN 0.344 nan 8.150 nan 0.000 0.444 187 L N -0.281 120.856 121.223 -0.144 0.000 2.056 187 L HA -0.084 4.260 4.340 0.006 0.000 0.207 187 L C 2.126 178.903 176.870 -0.155 0.000 1.078 187 L CA 2.188 56.941 54.840 -0.145 0.000 0.749 187 L CB -0.490 41.482 42.059 -0.144 0.000 0.901 187 L HN 0.326 nan 8.230 nan 0.000 0.433 188 K N -0.786 119.529 120.400 -0.141 0.000 2.097 188 K HA -0.091 4.233 4.320 0.006 0.000 0.205 188 K C 2.062 178.583 176.600 -0.131 0.000 1.050 188 K CA 1.443 57.653 56.287 -0.128 0.000 0.938 188 K CB -0.245 32.191 32.500 -0.106 0.000 0.718 188 K HN 0.320 nan 8.250 nan 0.000 0.442 189 L N 0.531 121.676 121.223 -0.131 0.000 2.046 189 L HA -0.195 4.149 4.340 0.006 0.000 0.208 189 L C 2.343 179.128 176.870 -0.141 0.000 1.077 189 L CA 0.615 55.378 54.840 -0.127 0.000 0.747 189 L CB -0.365 41.612 42.059 -0.137 0.000 0.896 189 L HN 0.159 nan 8.230 nan 0.000 0.432 190 L N -0.271 120.858 121.223 -0.156 0.000 2.046 190 L HA -0.205 4.139 4.340 0.006 0.000 0.208 190 L C 2.339 179.031 176.870 -0.297 0.000 1.077 190 L CA 1.682 56.411 54.840 -0.184 0.000 0.747 190 L CB -0.365 41.597 42.059 -0.161 0.000 0.896 190 L HN 0.102 nan 8.230 nan 0.000 0.432 191 L N -0.741 120.273 121.223 -0.348 0.000 2.042 191 L HA -0.253 4.091 4.340 0.006 0.000 0.210 191 L C 2.307 178.968 176.870 -0.348 0.000 1.076 191 L CA 1.757 56.269 54.840 -0.546 0.000 0.749 191 L CB -0.839 40.978 42.059 -0.403 0.000 0.893 191 L HN 0.357 nan 8.230 nan 0.000 0.432 192 D N 0.009 120.301 120.400 -0.180 0.000 2.123 192 D HA -0.190 4.454 4.640 0.006 0.000 0.196 192 D C 2.145 178.393 176.300 -0.087 0.000 0.992 192 D CA 1.446 55.393 54.000 -0.089 0.000 0.833 192 D CB 0.129 40.887 40.800 -0.069 0.000 0.954 192 D HN 0.266 nan 8.370 nan 0.000 0.455 193 A N -0.099 122.648 122.820 -0.121 0.000 1.933 193 A HA -0.084 4.240 4.320 0.006 0.000 0.218 193 A C 2.389 179.903 177.584 -0.117 0.000 1.175 193 A CA 0.983 52.962 52.037 -0.097 0.000 0.628 193 A CB -0.810 18.135 19.000 -0.091 0.000 0.814 193 A HN 0.359 nan 8.150 nan 0.000 0.444 194 L N -1.175 119.913 121.223 -0.226 0.000 2.017 194 L HA -0.189 4.154 4.340 0.006 0.000 0.208 194 L C 2.782 179.660 176.870 0.014 0.000 1.073 194 L CA 1.733 56.422 54.840 -0.252 0.000 0.745 194 L CB -0.354 41.357 42.059 -0.579 0.000 0.894 194 L HN 0.367 nan 8.230 nan 0.000 0.432 195 R N 0.834 121.409 120.500 0.124 0.000 2.096 195 R HA -0.137 4.207 4.340 0.006 0.000 0.235 195 R C 1.458 177.809 176.300 0.085 0.000 1.127 195 R CA 1.769 58.008 56.100 0.231 0.000 0.968 195 R CB -0.477 29.981 30.300 0.263 0.000 0.861 195 R HN 0.369 nan 8.270 nan 0.000 0.440 196 N N -0.422 118.300 118.700 0.037 0.000 2.322 196 N HA 0.166 4.910 4.740 0.006 0.000 0.194 196 N C 0.056 175.575 175.510 0.014 0.000 1.126 196 N CA 0.390 53.452 53.050 0.019 0.000 0.845 196 N CB 0.874 39.365 38.487 0.007 0.000 0.976 196 N HN 0.284 nan 8.380 nan 0.000 0.475 197 G N 0.000 108.808 108.800 0.014 0.000 5.446 197 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 197 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 197 G CA 0.000 45.110 45.100 0.016 0.000 0.502 197 G HN 0.000 nan 8.290 nan 0.000 0.925