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 2z4k_1_G DATA FIRST_RESID 2 DATA SEQUENCE RRRVIGQRKI LPDPKFGSEL LAKFVNILMV DGKKSTAESI VYSALETLAQ DATA SEQUENCE RSGKSELEAF EVALENVRPT VEVKSRRVGG STYQVPVEVR PVRRNALAMR DATA SEQUENCE WIVEAARKRG DKSMALRLAN ELSDAAENKG TAVKKREDVH RMAEANKAFA 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.301 176.300 0.002 0.000 0.893 2 R CA 0.000 56.101 56.100 0.002 0.000 0.921 2 R CB 0.000 30.301 30.300 0.001 0.000 0.687 3 R N 1.230 121.731 120.500 0.002 0.000 2.115 3 R HA 0.023 4.363 4.340 0.000 0.000 0.230 3 R C 0.148 176.449 176.300 0.002 0.000 1.111 3 R CA 0.859 56.960 56.100 0.002 0.000 0.976 3 R CB -0.158 30.143 30.300 0.001 0.000 0.870 3 R HN 0.090 nan 8.270 nan 0.000 0.445 4 R N 1.043 121.544 120.500 0.002 0.000 2.502 4 R HA -0.045 4.295 4.340 0.000 0.000 0.292 4 R C -0.529 175.773 176.300 0.003 0.000 0.998 4 R CA 0.439 56.541 56.100 0.002 0.000 1.056 4 R CB 0.583 30.884 30.300 0.002 0.000 0.939 4 R HN 0.046 nan 8.270 nan 0.000 0.411 5 V N 4.954 124.869 119.914 0.003 0.000 2.294 5 V HA 0.259 4.379 4.120 0.000 0.000 0.258 5 V C 0.827 176.923 176.094 0.003 0.000 1.080 5 V CA -0.808 61.494 62.300 0.003 0.000 1.128 5 V CB -0.775 31.050 31.823 0.003 0.000 1.323 5 V HN 0.672 nan 8.190 nan 0.000 0.498 6 I N 1.700 122.272 120.570 0.003 0.000 3.563 6 I HA 0.813 4.983 4.170 0.000 0.000 0.087 6 I C 1.542 177.661 176.117 0.003 0.000 1.027 6 I CA 1.340 62.641 61.300 0.003 0.000 1.292 6 I CB -1.220 36.781 38.000 0.003 0.000 1.151 6 I HN 0.674 nan 8.210 nan 0.000 0.479 7 G N -1.678 107.124 108.800 0.003 0.000 2.198 7 G HA2 0.126 4.086 3.960 0.000 0.000 0.057 7 G HA3 0.126 4.086 3.960 0.000 0.000 0.057 7 G C -1.221 173.681 174.900 0.003 0.000 0.803 7 G CA -0.256 44.846 45.100 0.003 0.000 1.140 7 G HN 0.533 nan 8.290 nan 0.000 0.405 8 Q N 1.064 120.866 119.800 0.004 0.000 2.320 8 Q HA 0.425 4.765 4.340 0.000 0.000 0.268 8 Q C -0.493 175.511 176.000 0.006 0.000 1.023 8 Q CA -0.610 55.196 55.803 0.005 0.000 0.744 8 Q CB 1.901 30.642 28.738 0.005 0.000 1.246 8 Q HN 0.599 nan 8.270 nan 0.000 0.462 9 R N 3.161 123.664 120.500 0.006 0.000 2.343 9 R HA 0.034 4.374 4.340 0.000 0.000 0.326 9 R C -0.209 176.096 176.300 0.009 0.000 1.055 9 R CA -0.186 55.917 56.100 0.006 0.000 0.961 9 R CB 0.369 30.672 30.300 0.005 0.000 0.978 9 R HN 0.268 nan 8.270 nan 0.000 0.443 10 K N 4.706 125.111 120.400 0.009 0.000 2.437 10 K HA -0.035 4.285 4.320 0.000 0.000 0.277 10 K C -0.709 175.899 176.600 0.013 0.000 1.073 10 K CA 0.299 56.593 56.287 0.012 0.000 1.105 10 K CB 0.113 32.620 32.500 0.011 0.000 0.881 10 K HN 0.396 nan 8.250 nan 0.000 0.475 11 I N 4.263 124.843 120.570 0.017 0.000 2.577 11 I HA 0.152 4.322 4.170 0.000 0.000 0.300 11 I C 0.079 176.210 176.117 0.023 0.000 0.990 11 I CA -0.766 60.546 61.300 0.019 0.000 1.283 11 I CB 0.871 38.885 38.000 0.022 0.000 1.411 11 I HN 0.408 nan 8.210 nan 0.000 0.515 12 L N 7.276 128.514 121.223 0.025 0.000 2.410 12 L HA 0.308 4.648 4.340 0.000 0.000 0.273 12 L C -1.892 175.001 176.870 0.039 0.000 1.144 12 L CA -1.322 53.535 54.840 0.029 0.000 0.863 12 L CB 0.397 42.474 42.059 0.029 0.000 1.140 12 L HN 0.457 nan 8.230 nan 0.000 0.463 13 P HA -0.051 nan 4.420 nan 0.000 0.267 13 P C -0.377 176.965 177.300 0.071 0.000 1.201 13 P CA -0.295 62.835 63.100 0.051 0.000 0.775 13 P CB 0.570 32.297 31.700 0.046 0.000 0.854 14 D N 2.707 123.160 120.400 0.089 0.000 2.533 14 D HA -0.056 4.584 4.640 0.000 0.000 0.236 14 D C -1.101 175.298 176.300 0.165 0.000 1.137 14 D CA -0.994 53.093 54.000 0.145 0.000 0.867 14 D CB 0.862 41.759 40.800 0.161 0.000 1.170 14 D HN 0.217 nan 8.370 nan 0.000 0.474 15 P HA -0.136 nan 4.420 nan 0.000 0.213 15 P C 1.269 178.593 177.300 0.041 0.000 1.170 15 P CA 0.937 64.104 63.100 0.111 0.000 0.889 15 P CB 0.179 31.954 31.700 0.125 0.000 0.782 16 K N -1.847 118.566 120.400 0.022 0.000 2.442 16 K HA -0.073 4.247 4.320 0.000 0.000 0.198 16 K C 0.977 177.311 176.600 -0.443 0.000 1.044 16 K CA 1.041 57.138 56.287 -0.317 0.000 0.948 16 K CB -0.084 31.931 32.500 -0.808 0.000 0.762 16 K HN 0.097 nan 8.250 nan 0.000 0.472 17 F N -2.041 117.879 119.950 -0.049 0.000 1.939 17 F HA 0.288 4.815 4.527 0.000 0.000 0.225 17 F C 1.016 176.807 175.800 -0.015 0.000 1.213 17 F CA 0.185 58.165 58.000 -0.033 0.000 1.303 17 F CB 0.735 39.723 39.000 -0.020 0.000 1.808 17 F HN -0.062 nan 8.300 nan 0.000 0.329 18 G N 0.689 109.631 108.800 0.236 0.000 2.334 18 G HA2 0.160 4.120 3.960 0.000 0.000 0.222 18 G HA3 0.160 4.120 3.960 0.000 0.000 0.222 18 G C -0.867 174.087 174.900 0.090 0.000 1.077 18 G CA -0.158 45.014 45.100 0.120 0.000 0.861 18 G HN 0.522 nan 8.290 nan 0.000 0.508 19 S N -0.498 115.248 115.700 0.077 0.000 2.530 19 S HA 0.602 5.072 4.470 0.000 0.000 0.322 19 S C 0.850 175.466 174.600 0.027 0.000 1.085 19 S CA -0.390 57.830 58.200 0.033 0.000 1.096 19 S CB 2.180 65.373 63.200 -0.012 0.000 0.988 19 S HN 0.233 nan 8.310 nan 0.000 0.466 20 E N 1.896 122.116 120.200 0.035 0.000 2.070 20 E HA -0.222 4.128 4.350 0.000 0.000 0.197 20 E C 1.930 178.557 176.600 0.045 0.000 1.004 20 E CA 1.831 58.253 56.400 0.038 0.000 0.805 20 E CB -0.646 29.075 29.700 0.034 0.000 0.744 20 E HN 0.864 nan 8.360 nan 0.000 0.451 21 L N -0.514 120.741 121.223 0.054 0.000 1.971 21 L HA -0.203 4.137 4.340 0.000 0.000 0.215 21 L C 2.594 179.530 176.870 0.109 0.000 1.072 21 L CA 1.495 56.393 54.840 0.097 0.000 0.758 21 L CB -0.912 41.226 42.059 0.132 0.000 0.889 21 L HN 0.021 nan 8.230 nan 0.000 0.433 22 L N 0.121 121.334 121.223 -0.016 0.000 2.079 22 L HA -0.205 4.135 4.340 0.000 0.000 0.210 22 L C 2.982 179.834 176.870 -0.030 0.000 1.081 22 L CA 1.280 55.987 54.840 -0.221 0.000 0.752 22 L CB -0.491 41.296 42.059 -0.454 0.000 0.896 22 L HN 0.491 nan 8.230 nan 0.000 0.433 23 A N -0.112 122.718 122.820 0.017 0.000 1.841 23 A HA -0.317 4.003 4.320 0.000 0.000 0.216 23 A C 2.316 179.938 177.584 0.064 0.000 1.199 23 A CA 2.192 54.256 52.037 0.046 0.000 0.621 23 A CB -0.625 18.404 19.000 0.048 0.000 0.835 23 A HN 0.354 nan 8.150 nan 0.000 0.445 24 K N -1.660 118.783 120.400 0.073 0.000 2.218 24 K HA -0.188 4.132 4.320 0.000 0.000 0.205 24 K C 1.693 178.339 176.600 0.077 0.000 1.046 24 K CA 1.568 57.891 56.287 0.061 0.000 0.933 24 K CB -0.330 32.204 32.500 0.057 0.000 0.728 24 K HN 0.460 nan 8.250 nan 0.000 0.454 25 F N 0.761 120.706 119.950 -0.008 0.000 2.134 25 F HA -0.226 4.301 4.527 0.000 0.000 0.299 25 F C 1.917 177.692 175.800 -0.041 0.000 1.097 25 F CA 1.631 59.633 58.000 0.003 0.000 1.264 25 F CB -0.354 38.667 39.000 0.035 0.000 1.001 25 F HN -0.056 nan 8.300 nan 0.000 0.479 26 V N -0.257 119.698 119.914 0.068 0.000 2.407 26 V HA -0.262 3.858 4.120 0.000 0.000 0.248 26 V C 1.968 178.003 176.094 -0.098 0.000 1.055 26 V CA 2.396 64.668 62.300 -0.046 0.000 1.049 26 V CB -0.978 30.822 31.823 -0.039 0.000 0.662 26 V HN 0.443 nan 8.190 nan 0.000 0.455 27 N N 0.641 119.302 118.700 -0.065 0.000 2.270 27 N HA -0.035 4.705 4.740 0.000 0.000 0.181 27 N C 1.873 177.323 175.510 -0.101 0.000 1.016 27 N CA 1.853 54.866 53.050 -0.062 0.000 0.870 27 N CB -0.159 38.310 38.487 -0.030 0.000 0.979 27 N HN 0.453 nan 8.380 nan 0.000 0.431 28 I N 1.432 121.908 120.570 -0.156 0.000 2.286 28 I HA -0.165 4.005 4.170 0.000 0.000 0.248 28 I C 2.319 178.302 176.117 -0.223 0.000 1.115 28 I CA 0.779 61.965 61.300 -0.190 0.000 1.392 28 I CB -0.903 36.942 38.000 -0.258 0.000 1.065 28 I HN 0.120 nan 8.210 nan 0.000 0.418 29 L N -0.360 120.678 121.223 -0.308 0.000 2.270 29 L HA 0.048 4.388 4.340 0.000 0.000 0.210 29 L C 1.564 178.352 176.870 -0.137 0.000 1.104 29 L CA 0.176 54.866 54.840 -0.250 0.000 0.804 29 L CB 0.229 42.097 42.059 -0.319 0.000 0.937 29 L HN 0.137 nan 8.230 nan 0.000 0.450 30 M N 0.224 119.754 119.600 -0.116 0.000 2.228 30 M HA 0.153 4.633 4.480 0.000 0.000 0.303 30 M C -0.749 175.518 176.300 -0.054 0.000 1.099 30 M CA 0.614 55.872 55.300 -0.069 0.000 1.171 30 M CB 0.917 33.485 32.600 -0.053 0.000 1.412 30 M HN -0.008 nan 8.290 nan 0.000 0.447 31 V N 2.720 122.613 119.914 -0.036 0.000 3.147 31 V HA 0.268 4.388 4.120 0.000 0.000 0.299 31 V C -1.180 174.904 176.094 -0.017 0.000 1.302 31 V CA -0.284 62.000 62.300 -0.027 0.000 1.015 31 V CB 2.132 33.940 31.823 -0.026 0.000 1.086 31 V HN 1.022 nan 8.190 nan 0.000 0.437 32 D N 3.584 123.976 120.400 -0.014 0.000 2.882 32 D HA -0.170 4.470 4.640 0.000 0.000 0.229 32 D C 1.112 177.408 176.300 -0.007 0.000 1.167 32 D CA 2.395 56.389 54.000 -0.009 0.000 0.759 32 D CB -1.303 39.493 40.800 -0.007 0.000 1.088 32 D HN 1.919 nan 8.370 nan 0.000 0.425 33 G N -0.367 108.428 108.800 -0.009 0.000 2.168 33 G HA2 -0.408 3.552 3.960 0.000 0.000 0.257 33 G HA3 -0.408 3.552 3.960 0.000 0.000 0.257 33 G C 0.233 175.131 174.900 -0.003 0.000 0.997 33 G CA 0.672 45.768 45.100 -0.006 0.000 0.708 33 G HN 0.496 nan 8.290 nan 0.000 0.520 34 K N 0.205 120.601 120.400 -0.005 0.000 2.222 34 K HA 0.316 4.636 4.320 0.000 0.000 0.243 34 K C 1.307 177.906 176.600 -0.002 0.000 1.160 34 K CA -0.247 56.039 56.287 -0.001 0.000 1.090 34 K CB 0.796 33.295 32.500 -0.002 0.000 1.694 34 K HN 0.246 nan 8.250 nan 0.000 0.361 35 K N 1.097 121.499 120.400 0.003 0.000 2.362 35 K HA -0.140 4.180 4.320 0.000 0.000 0.200 35 K C 1.820 178.430 176.600 0.017 0.000 1.046 35 K CA 1.403 57.693 56.287 0.006 0.000 0.952 35 K CB 0.240 32.747 32.500 0.012 0.000 0.753 35 K HN 0.479 nan 8.250 nan 0.000 0.466 36 S N -0.690 115.024 115.700 0.022 0.000 2.325 36 S HA -0.098 4.372 4.470 0.000 0.000 0.214 36 S C 1.939 176.559 174.600 0.034 0.000 1.031 36 S CA 1.398 59.620 58.200 0.037 0.000 0.972 36 S CB -0.718 62.502 63.200 0.033 0.000 0.908 36 S HN 0.196 nan 8.310 nan 0.000 0.453 37 T N 3.219 117.786 114.554 0.021 0.000 2.680 37 T HA -0.144 4.206 4.350 0.000 0.000 0.268 37 T C 2.125 176.830 174.700 0.008 0.000 1.033 37 T CA 1.799 63.910 62.100 0.017 0.000 1.152 37 T CB -1.114 67.758 68.868 0.008 0.000 0.859 37 T HN 0.661 nan 8.240 nan 0.000 0.452 38 A N 1.734 124.549 122.820 -0.008 0.000 1.841 38 A HA -0.198 4.122 4.320 0.000 0.000 0.216 38 A C 2.223 179.775 177.584 -0.053 0.000 1.199 38 A CA 1.985 54.001 52.037 -0.035 0.000 0.621 38 A CB -0.815 18.156 19.000 -0.049 0.000 0.835 38 A HN 0.618 nan 8.150 nan 0.000 0.445 39 E N 0.045 120.220 120.200 -0.042 0.000 2.086 39 E HA -0.189 4.161 4.350 0.000 0.000 0.200 39 E C 2.289 178.893 176.600 0.006 0.000 1.012 39 E CA 1.629 57.980 56.400 -0.082 0.000 0.812 39 E CB -0.298 29.475 29.700 0.123 0.000 0.743 39 E HN 0.587 nan 8.360 nan 0.000 0.453 40 S N 0.561 116.319 115.700 0.096 0.000 2.402 40 S HA -0.156 4.314 4.470 0.000 0.000 0.233 40 S C 1.986 176.639 174.600 0.089 0.000 1.030 40 S CA 0.961 59.238 58.200 0.128 0.000 1.003 40 S CB -0.173 63.077 63.200 0.084 0.000 0.813 40 S HN 0.228 nan 8.310 nan 0.000 0.477 41 I N 0.586 121.174 120.570 0.031 0.000 2.400 41 I HA -0.062 4.108 4.170 0.000 0.000 0.248 41 I C 2.112 178.236 176.117 0.010 0.000 1.109 41 I CA 0.525 61.840 61.300 0.026 0.000 1.425 41 I CB -0.437 37.570 38.000 0.013 0.000 1.094 41 I HN 0.126 nan 8.210 nan 0.000 0.425 42 V N 0.740 120.608 119.914 -0.077 0.000 2.282 42 V HA -0.318 3.802 4.120 0.000 0.000 0.249 42 V C 2.295 178.302 176.094 -0.146 0.000 1.057 42 V CA 2.134 64.354 62.300 -0.134 0.000 1.032 42 V CB -0.911 30.707 31.823 -0.343 0.000 0.645 42 V HN 0.320 nan 8.190 nan 0.000 0.447 43 Y N 1.123 121.467 120.300 0.074 0.000 2.373 43 Y HA -0.118 4.432 4.550 0.000 0.000 0.293 43 Y C 2.836 178.774 175.900 0.064 0.000 1.129 43 Y CA 0.916 59.062 58.100 0.075 0.000 1.226 43 Y CB -1.010 37.510 38.460 0.100 0.000 1.000 43 Y HN 0.418 nan 8.280 nan 0.000 0.549 44 S N -0.169 115.640 115.700 0.181 0.000 2.368 44 S HA -0.144 4.326 4.470 0.000 0.000 0.224 44 S C 2.169 176.826 174.600 0.096 0.000 1.029 44 S CA 0.921 59.195 58.200 0.123 0.000 0.988 44 S CB -0.700 62.554 63.200 0.091 0.000 0.838 44 S HN 0.314 nan 8.310 nan 0.000 0.462 45 A N 0.763 123.633 122.820 0.085 0.000 2.081 45 A HA 0.406 4.726 4.320 0.000 0.000 0.214 45 A C 2.058 179.682 177.584 0.068 0.000 1.158 45 A CA 0.614 52.694 52.037 0.073 0.000 0.724 45 A CB -0.547 18.500 19.000 0.078 0.000 0.826 45 A HN 0.471 nan 8.150 nan 0.000 0.463 46 L N -0.495 120.770 121.223 0.070 0.000 2.156 46 L HA -0.036 4.304 4.340 0.000 0.000 0.208 46 L C 1.912 178.828 176.870 0.077 0.000 1.095 46 L CA 1.832 56.700 54.840 0.046 0.000 0.770 46 L CB -0.239 41.837 42.059 0.030 0.000 0.914 46 L HN 0.262 nan 8.230 nan 0.000 0.439 47 E N -1.071 119.194 120.200 0.108 0.000 2.122 47 E HA -0.042 4.308 4.350 0.000 0.000 0.190 47 E C 2.116 178.757 176.600 0.069 0.000 0.977 47 E CA 1.321 57.779 56.400 0.098 0.000 0.820 47 E CB -0.582 29.181 29.700 0.105 0.000 0.770 47 E HN 0.424 nan 8.360 nan 0.000 0.462 48 T N 2.067 116.659 114.554 0.064 0.000 2.833 48 T HA -0.114 4.236 4.350 0.000 0.000 0.269 48 T C 1.978 176.705 174.700 0.044 0.000 1.054 48 T CA 1.109 63.239 62.100 0.050 0.000 1.135 48 T CB -0.098 68.799 68.868 0.049 0.000 0.869 48 T HN 0.132 nan 8.240 nan 0.000 0.466 49 L N 0.436 121.687 121.223 0.046 0.000 2.221 49 L HA 0.378 4.718 4.340 0.000 0.000 0.202 49 L C 2.586 179.478 176.870 0.038 0.000 1.074 49 L CA 0.897 55.760 54.840 0.039 0.000 0.795 49 L CB -0.496 41.586 42.059 0.039 0.000 0.960 49 L HN 0.161 nan 8.230 nan 0.000 0.458 50 A N -0.397 122.450 122.820 0.044 0.000 2.125 50 A HA -0.246 4.074 4.320 0.000 0.000 0.219 50 A C 2.221 179.831 177.584 0.043 0.000 1.156 50 A CA 1.798 53.862 52.037 0.046 0.000 0.671 50 A CB -0.619 18.417 19.000 0.061 0.000 0.794 50 A HN 0.738 nan 8.150 nan 0.000 0.459 51 Q N -0.374 119.450 119.800 0.041 0.000 2.033 51 Q HA -0.121 4.219 4.340 0.000 0.000 0.196 51 Q C 2.247 178.264 176.000 0.028 0.000 0.970 51 Q CA 0.996 56.820 55.803 0.035 0.000 0.828 51 Q CB -0.108 28.651 28.738 0.034 0.000 0.895 51 Q HN 0.678 nan 8.270 nan 0.000 0.440 52 R N 0.511 121.028 120.500 0.027 0.000 2.080 52 R HA -0.127 4.213 4.340 0.000 0.000 0.236 52 R C 2.639 178.951 176.300 0.020 0.000 1.137 52 R CA 1.854 57.968 56.100 0.022 0.000 0.943 52 R CB -0.532 29.781 30.300 0.022 0.000 0.846 52 R HN 0.377 nan 8.270 nan 0.000 0.431 53 S N -0.598 115.115 115.700 0.022 0.000 2.474 53 S HA -0.019 4.451 4.470 0.000 0.000 0.235 53 S C 1.791 176.403 174.600 0.020 0.000 0.997 53 S CA 0.942 59.153 58.200 0.019 0.000 0.949 53 S CB -0.104 63.108 63.200 0.019 0.000 0.766 53 S HN 0.629 nan 8.310 nan 0.000 0.517 54 G N 2.320 111.134 108.800 0.023 0.000 2.562 54 G HA2 -0.406 3.554 3.960 0.000 0.000 0.241 54 G HA3 -0.406 3.554 3.960 0.000 0.000 0.241 54 G C 0.191 175.108 174.900 0.027 0.000 1.120 54 G CA 0.674 45.788 45.100 0.023 0.000 0.673 54 G HN 0.970 nan 8.290 nan 0.000 0.519 55 K N 1.211 121.627 120.400 0.026 0.000 2.219 55 K HA 0.600 4.920 4.320 0.000 0.000 0.258 55 K C 0.642 177.265 176.600 0.039 0.000 1.008 55 K CA 0.196 56.501 56.287 0.029 0.000 0.928 55 K CB 0.957 33.471 32.500 0.023 0.000 0.983 55 K HN 0.298 nan 8.250 nan 0.000 0.484 56 S N 0.754 116.482 115.700 0.046 0.000 2.542 56 S HA -0.084 4.386 4.470 0.000 0.000 0.287 56 S C 0.719 175.348 174.600 0.047 0.000 1.315 56 S CA 0.001 58.240 58.200 0.065 0.000 1.037 56 S CB 0.278 63.521 63.200 0.073 0.000 0.822 56 S HN 0.689 nan 8.310 nan 0.000 0.513 57 E N 2.688 122.914 120.200 0.044 0.000 2.049 57 E HA -0.195 4.155 4.350 0.000 0.000 0.198 57 E C 1.890 178.462 176.600 -0.046 0.000 1.007 57 E CA 2.056 58.438 56.400 -0.030 0.000 0.809 57 E CB -0.536 29.086 29.700 -0.129 0.000 0.749 57 E HN 0.759 nan 8.360 nan 0.000 0.450 58 L N -0.334 120.820 121.223 -0.115 0.000 2.187 58 L HA -0.123 4.217 4.340 0.000 0.000 0.213 58 L C 1.869 178.793 176.870 0.090 0.000 1.100 58 L CA 1.667 56.493 54.840 -0.024 0.000 0.765 58 L CB -0.614 41.398 42.059 -0.078 0.000 0.904 58 L HN 0.034 nan 8.230 nan 0.000 0.437 59 E N 1.490 121.719 120.200 0.047 0.000 2.051 59 E HA -0.059 4.291 4.350 0.000 0.000 0.189 59 E C 2.439 179.054 176.600 0.026 0.000 0.979 59 E CA 1.007 57.427 56.400 0.034 0.000 0.803 59 E CB -0.226 29.489 29.700 0.026 0.000 0.761 59 E HN 0.600 nan 8.360 nan 0.000 0.451 60 A N 0.988 123.828 122.820 0.035 0.000 2.066 60 A HA -0.118 4.202 4.320 0.000 0.000 0.218 60 A C 1.863 179.460 177.584 0.022 0.000 1.157 60 A CA 0.632 52.681 52.037 0.021 0.000 0.670 60 A CB -0.516 18.501 19.000 0.028 0.000 0.804 60 A HN 0.272 nan 8.150 nan 0.000 0.453 61 F N 0.733 120.609 119.950 -0.122 0.000 2.053 61 F HA -0.074 4.453 4.527 0.000 0.000 0.292 61 F C 2.233 177.945 175.800 -0.148 0.000 1.125 61 F CA 1.979 59.871 58.000 -0.181 0.000 1.193 61 F CB -0.306 38.542 39.000 -0.252 0.000 0.996 61 F HN 0.242 nan 8.300 nan 0.000 0.470 62 E N 0.580 120.658 120.200 -0.203 0.000 2.058 62 E HA -0.177 4.173 4.350 0.000 0.000 0.194 62 E C 2.389 178.851 176.600 -0.230 0.000 0.997 62 E CA 1.638 57.872 56.400 -0.277 0.000 0.801 62 E CB -0.630 29.026 29.700 -0.073 0.000 0.746 62 E HN 0.338 nan 8.360 nan 0.000 0.450 63 V N 1.440 121.275 119.914 -0.133 0.000 2.282 63 V HA -0.328 3.792 4.120 0.000 0.000 0.249 63 V C 2.593 178.616 176.094 -0.119 0.000 1.057 63 V CA 2.029 64.272 62.300 -0.095 0.000 1.032 63 V CB -0.988 30.805 31.823 -0.051 0.000 0.645 63 V HN 0.363 nan 8.190 nan 0.000 0.447 64 A N -0.682 122.043 122.820 -0.158 0.000 1.940 64 A HA -0.181 4.139 4.320 0.000 0.000 0.219 64 A C 2.077 179.557 177.584 -0.173 0.000 1.176 64 A CA 1.914 53.863 52.037 -0.147 0.000 0.631 64 A CB -0.459 18.445 19.000 -0.161 0.000 0.814 64 A HN 0.453 nan 8.150 nan 0.000 0.446 65 L N -0.317 120.738 121.223 -0.280 0.000 2.179 65 L HA -0.040 4.300 4.340 0.000 0.000 0.208 65 L C 2.170 178.950 176.870 -0.149 0.000 1.096 65 L CA 1.611 56.300 54.840 -0.251 0.000 0.779 65 L CB -0.724 41.106 42.059 -0.382 0.000 0.922 65 L HN 0.447 nan 8.230 nan 0.000 0.443 66 E N -0.266 119.856 120.200 -0.129 0.000 2.284 66 E HA -0.232 4.118 4.350 0.000 0.000 0.200 66 E C 1.440 178.019 176.600 -0.035 0.000 1.008 66 E CA 1.149 57.505 56.400 -0.073 0.000 0.829 66 E CB -0.163 29.501 29.700 -0.060 0.000 0.744 66 E HN 0.599 nan 8.360 nan 0.000 0.491 67 N N 0.006 118.686 118.700 -0.033 0.000 2.428 67 N HA -0.035 4.705 4.740 0.000 0.000 0.181 67 N C 1.339 176.865 175.510 0.027 0.000 1.028 67 N CA 0.663 53.715 53.050 0.005 0.000 0.877 67 N CB 0.424 38.913 38.487 0.004 0.000 1.064 67 N HN -0.000 nan 8.380 nan 0.000 0.434 68 V N 1.958 121.880 119.914 0.015 0.000 3.544 68 V HA 0.102 4.222 4.120 0.000 0.000 0.304 68 V C 0.579 176.658 176.094 -0.025 0.000 1.256 68 V CA 0.335 62.677 62.300 0.070 0.000 1.232 68 V CB -1.213 30.666 31.823 0.093 0.000 1.065 68 V HN 0.084 nan 8.190 nan 0.000 0.423 69 R N 2.881 123.361 120.500 -0.032 0.000 2.230 69 R HA 0.307 4.647 4.340 0.000 0.000 0.337 69 R C -2.466 173.843 176.300 0.015 0.000 1.063 69 R CA -1.561 54.498 56.100 -0.069 0.000 0.935 69 R CB 1.121 31.391 30.300 -0.049 0.000 1.121 69 R HN 0.271 nan 8.270 nan 0.000 0.486 70 P HA 0.020 nan 4.420 nan 0.000 0.279 70 P C -0.038 177.422 177.300 0.268 0.000 1.239 70 P CA -0.132 63.024 63.100 0.092 0.000 0.789 70 P CB 1.953 33.664 31.700 0.018 0.000 0.933 71 T N 0.749 115.618 114.554 0.525 0.000 2.985 71 T HA 0.249 4.599 4.350 0.000 0.000 0.254 71 T C 0.411 175.187 174.700 0.126 0.000 1.021 71 T CA 0.164 62.367 62.100 0.172 0.000 0.957 71 T CB -0.141 68.748 68.868 0.034 0.000 1.047 71 T HN 0.365 nan 8.240 nan 0.000 0.511 72 V N -0.328 119.726 119.914 0.234 0.000 3.216 72 V HA 0.906 5.026 4.120 0.000 0.000 0.302 72 V C -1.800 174.441 176.094 0.245 0.000 1.286 72 V CA -1.189 61.202 62.300 0.152 0.000 1.048 72 V CB 2.028 33.873 31.823 0.037 0.000 1.081 72 V HN 0.502 nan 8.190 nan 0.000 0.442 73 E N 0.716 121.012 120.200 0.160 0.000 2.389 73 E HA 0.577 4.927 4.350 0.000 0.000 0.281 73 E C -1.220 175.443 176.600 0.104 0.000 1.072 73 E CA -0.987 55.505 56.400 0.152 0.000 0.845 73 E CB 2.080 31.873 29.700 0.156 0.000 1.239 73 E HN 1.802 nan 8.360 nan 0.000 0.434 74 V N 0.178 120.147 119.914 0.092 0.000 2.775 74 V HA 0.605 4.725 4.120 0.000 0.000 0.299 74 V C -0.160 175.967 176.094 0.056 0.000 1.062 74 V CA -0.409 61.934 62.300 0.071 0.000 1.063 74 V CB 1.267 33.129 31.823 0.064 0.000 0.994 74 V HN 0.670 nan 8.190 nan 0.000 0.483 75 K N 2.783 123.209 120.400 0.043 0.000 2.426 75 K HA 0.398 4.718 4.320 0.000 0.000 0.254 75 K C -0.297 176.311 176.600 0.014 0.000 0.936 75 K CA -0.222 56.084 56.287 0.031 0.000 0.801 75 K CB 1.915 34.435 32.500 0.032 0.000 1.139 75 K HN 1.014 nan 8.250 nan 0.000 0.424 76 S N 3.038 118.744 115.700 0.009 0.000 2.549 76 S HA 0.136 4.606 4.470 0.000 0.000 0.286 76 S C -0.162 174.431 174.600 -0.011 0.000 1.314 76 S CA 0.150 58.347 58.200 -0.005 0.000 1.062 76 S CB 0.264 63.462 63.200 -0.004 0.000 0.865 76 S HN 0.521 nan 8.310 nan 0.000 0.498 77 R N 3.159 123.644 120.500 -0.025 0.000 2.797 77 R HA 0.280 4.620 4.340 0.000 0.000 0.274 77 R C -0.945 175.321 176.300 -0.056 0.000 1.652 77 R CA -0.367 55.715 56.100 -0.029 0.000 1.175 77 R CB 0.384 30.674 30.300 -0.016 0.000 1.283 77 R HN 0.539 nan 8.270 nan 0.000 0.513 78 R N 3.367 123.832 120.500 -0.057 0.000 2.605 78 R HA 0.219 4.559 4.340 0.000 0.000 0.271 78 R C -0.998 175.246 176.300 -0.094 0.000 1.418 78 R CA 0.109 56.160 56.100 -0.082 0.000 1.102 78 R CB -0.171 30.093 30.300 -0.059 0.000 1.131 78 R HN 0.294 nan 8.270 nan 0.000 0.554 79 V N 0.553 120.382 119.914 -0.141 0.000 2.638 79 V HA 0.448 4.569 4.120 0.000 0.000 0.306 79 V C 0.881 176.850 176.094 -0.209 0.000 1.052 79 V CA -0.477 61.744 62.300 -0.131 0.000 0.885 79 V CB 1.933 33.709 31.823 -0.079 0.000 0.999 79 V HN 0.820 nan 8.190 nan 0.000 0.424 80 G N 2.977 111.689 108.800 -0.147 0.000 2.182 80 G HA2 0.124 4.084 3.960 0.000 0.000 0.248 80 G HA3 0.124 4.084 3.960 0.000 0.000 0.248 80 G C 1.078 175.874 174.900 -0.173 0.000 1.042 80 G CA 0.424 45.431 45.100 -0.155 0.000 0.775 80 G HN 2.433 nan 8.290 nan 0.000 0.501 81 G N -1.811 106.904 108.800 -0.141 0.000 2.168 81 G HA2 0.174 4.134 3.960 0.000 0.000 0.257 81 G HA3 0.174 4.134 3.960 0.000 0.000 0.257 81 G C 0.548 175.356 174.900 -0.153 0.000 0.997 81 G CA 1.544 46.573 45.100 -0.119 0.000 0.708 81 G HN 2.634 nan 8.290 nan 0.000 0.520 82 S N -1.561 113.993 115.700 -0.243 0.000 2.536 82 S HA 0.668 5.138 4.470 0.000 0.000 0.271 82 S C -0.315 174.105 174.600 -0.300 0.000 1.134 82 S CA 0.313 58.345 58.200 -0.281 0.000 0.897 82 S CB 1.811 64.760 63.200 -0.419 0.000 1.094 82 S HN 1.505 nan 8.310 nan 0.000 0.473 83 T N 0.934 115.395 114.554 -0.155 0.000 3.414 83 T HA 0.290 4.640 4.350 0.000 0.000 0.304 83 T C -0.391 174.292 174.700 -0.028 0.000 1.241 83 T CA -0.409 61.636 62.100 -0.093 0.000 1.076 83 T CB -1.145 67.696 68.868 -0.044 0.000 1.134 83 T HN 0.623 nan 8.240 nan 0.000 0.759 84 Y N 2.206 122.358 120.300 -0.247 0.000 2.496 84 Y HA 0.101 4.651 4.550 0.000 0.000 0.334 84 Y C 1.156 176.807 175.900 -0.414 0.000 1.080 84 Y CA -1.283 56.519 58.100 -0.498 0.000 1.355 84 Y CB 0.703 38.740 38.460 -0.705 0.000 1.193 84 Y HN 0.362 nan 8.280 nan 0.000 0.523 85 Q N 4.040 123.703 119.800 -0.228 0.000 2.369 85 Q HA 0.161 4.501 4.340 0.000 0.000 0.247 85 Q C -0.794 175.161 176.000 -0.074 0.000 1.083 85 Q CA -0.184 55.563 55.803 -0.093 0.000 0.905 85 Q CB 0.981 29.717 28.738 -0.003 0.000 1.305 85 Q HN 0.432 nan 8.270 nan 0.000 0.465 86 V N 7.049 126.943 119.914 -0.032 0.000 2.350 86 V HA 0.295 4.415 4.120 0.000 0.000 0.276 86 V C -1.830 174.304 176.094 0.067 0.000 1.028 86 V CA -1.544 60.784 62.300 0.046 0.000 0.860 86 V CB 1.373 33.218 31.823 0.038 0.000 0.990 86 V HN 0.567 nan 8.190 nan 0.000 0.453 87 P HA 0.467 nan 4.420 nan 0.000 0.276 87 P C -0.873 176.465 177.300 0.065 0.000 1.252 87 P CA -0.190 62.957 63.100 0.078 0.000 0.802 87 P CB 2.476 34.225 31.700 0.082 0.000 1.035 88 V N 0.113 120.064 119.914 0.061 0.000 3.177 88 V HA 0.173 4.293 4.120 0.000 0.000 0.287 88 V C -1.487 174.637 176.094 0.050 0.000 1.465 88 V CA -0.777 61.552 62.300 0.048 0.000 1.020 88 V CB 2.227 34.076 31.823 0.044 0.000 1.152 88 V HN 0.436 nan 8.190 nan 0.000 0.448 89 E N 2.860 123.081 120.200 0.036 0.000 2.344 89 E HA 0.402 4.752 4.350 0.000 0.000 0.270 89 E C -0.151 176.472 176.600 0.038 0.000 1.021 89 E CA -0.075 56.346 56.400 0.035 0.000 0.887 89 E CB 1.192 30.902 29.700 0.017 0.000 0.997 89 E HN 0.885 nan 8.360 nan 0.000 0.429 90 V N 1.223 121.166 119.914 0.048 0.000 2.555 90 V HA 0.351 4.471 4.120 0.000 0.000 0.286 90 V C 0.436 176.539 176.094 0.015 0.000 1.044 90 V CA -1.055 61.265 62.300 0.033 0.000 1.026 90 V CB 0.820 32.663 31.823 0.034 0.000 0.981 90 V HN 0.458 nan 8.190 nan 0.000 0.480 91 R N 6.124 126.629 120.500 0.007 0.000 2.924 91 R HA 0.184 4.524 4.340 0.000 0.000 0.272 91 R C -1.065 175.230 176.300 -0.008 0.000 1.012 91 R CA -0.533 55.568 56.100 0.001 0.000 1.171 91 R CB -0.442 29.858 30.300 0.000 0.000 1.086 91 R HN 0.651 nan 8.270 nan 0.000 0.489 92 P HA -0.181 nan 4.420 nan 0.000 0.211 92 P C 0.954 178.240 177.300 -0.024 0.000 1.179 92 P CA 1.398 64.489 63.100 -0.015 0.000 0.910 92 P CB -0.049 31.645 31.700 -0.009 0.000 0.785 93 V N 1.122 121.025 119.914 -0.018 0.000 2.278 93 V HA -0.273 3.847 4.120 0.000 0.000 0.251 93 V C 3.052 179.123 176.094 -0.038 0.000 1.062 93 V CA 2.337 64.624 62.300 -0.021 0.000 1.038 93 V CB -1.388 30.428 31.823 -0.011 0.000 0.646 93 V HN 0.113 nan 8.190 nan 0.000 0.447 94 R N -0.108 120.368 120.500 -0.039 0.000 2.094 94 R HA -0.242 4.098 4.340 0.000 0.000 0.239 94 R C 2.572 178.806 176.300 -0.109 0.000 1.137 94 R CA 2.247 58.311 56.100 -0.061 0.000 0.943 94 R CB -0.382 29.894 30.300 -0.040 0.000 0.850 94 R HN 0.446 nan 8.270 nan 0.000 0.433 95 R N 0.215 120.657 120.500 -0.097 0.000 2.159 95 R HA -0.233 4.107 4.340 0.000 0.000 0.249 95 R C 1.875 178.060 176.300 -0.191 0.000 1.136 95 R CA 2.633 58.651 56.100 -0.137 0.000 0.951 95 R CB -0.322 29.931 30.300 -0.078 0.000 0.876 95 R HN 0.344 nan 8.270 nan 0.000 0.440 96 N N -0.136 118.486 118.700 -0.130 0.000 2.084 96 N HA -0.124 4.616 4.740 0.000 0.000 0.190 96 N C 1.591 177.021 175.510 -0.135 0.000 1.030 96 N CA 1.526 54.503 53.050 -0.121 0.000 0.849 96 N CB -0.412 38.042 38.487 -0.055 0.000 1.012 96 N HN 0.339 nan 8.380 nan 0.000 0.423 97 A N 1.338 124.087 122.820 -0.118 0.000 1.849 97 A HA -0.159 4.161 4.320 0.000 0.000 0.217 97 A C 2.213 179.659 177.584 -0.230 0.000 1.202 97 A CA 1.385 53.353 52.037 -0.115 0.000 0.629 97 A CB -1.164 17.785 19.000 -0.086 0.000 0.834 97 A HN 0.236 nan 8.150 nan 0.000 0.447 98 L N -0.869 120.134 121.223 -0.367 0.000 2.021 98 L HA -0.303 4.037 4.340 0.000 0.000 0.215 98 L C 3.151 179.344 176.870 -1.129 0.000 1.074 98 L CA 1.438 55.830 54.840 -0.747 0.000 0.760 98 L CB -0.733 40.811 42.059 -0.858 0.000 0.889 98 L HN 0.504 nan 8.230 nan 0.000 0.433 99 A N -0.179 122.152 122.820 -0.815 0.000 1.865 99 A HA -0.273 4.047 4.320 0.000 0.000 0.217 99 A C 2.307 179.770 177.584 -0.201 0.000 1.191 99 A CA 2.183 53.905 52.037 -0.524 0.000 0.623 99 A CB -0.573 18.234 19.000 -0.321 0.000 0.826 99 A HN 0.371 nan 8.150 nan 0.000 0.444 100 M N -1.596 117.946 119.600 -0.097 0.000 2.108 100 M HA -0.180 4.300 4.480 0.000 0.000 0.261 100 M C 2.475 178.810 176.300 0.059 0.000 1.066 100 M CA 1.963 57.355 55.300 0.153 0.000 1.107 100 M CB -0.427 32.329 32.600 0.261 0.000 1.356 100 M HN 0.482 nan 8.290 nan 0.000 0.406 101 R N -0.040 120.427 120.500 -0.054 0.000 2.070 101 R HA -0.186 4.154 4.340 0.000 0.000 0.233 101 R C 2.068 178.464 176.300 0.161 0.000 1.137 101 R CA 1.946 58.046 56.100 -0.000 0.000 0.945 101 R CB -0.164 30.135 30.300 -0.002 0.000 0.845 101 R HN 0.375 nan 8.270 nan 0.000 0.430 102 W N 0.984 122.280 121.300 -0.006 0.000 2.315 102 W HA -0.174 4.486 4.660 0.000 0.000 0.323 102 W C 2.118 178.641 176.519 0.006 0.000 1.233 102 W CA 0.606 57.946 57.345 -0.009 0.000 1.267 102 W CB -1.209 28.241 29.460 -0.017 0.000 1.160 102 W HN 0.140 nan 8.180 nan 0.000 0.474 103 I N -0.165 120.573 120.570 0.280 0.000 2.145 103 I HA -0.368 3.803 4.170 0.000 0.000 0.244 103 I C 2.180 178.394 176.117 0.161 0.000 1.075 103 I CA 1.795 63.220 61.300 0.209 0.000 1.332 103 I CB -1.166 36.982 38.000 0.247 0.000 1.033 103 I HN -0.212 nan 8.210 nan 0.000 0.410 104 V N 0.346 120.324 119.914 0.107 0.000 2.244 104 V HA -0.280 3.840 4.120 0.000 0.000 0.244 104 V C 2.370 178.475 176.094 0.019 0.000 1.042 104 V CA 1.990 64.290 62.300 0.000 0.000 1.006 104 V CB -0.687 31.028 31.823 -0.181 0.000 0.641 104 V HN 0.393 nan 8.190 nan 0.000 0.446 105 E N -0.166 120.057 120.200 0.038 0.000 2.160 105 E HA -0.225 4.125 4.350 0.000 0.000 0.195 105 E C 2.182 178.800 176.600 0.031 0.000 0.991 105 E CA 1.357 57.778 56.400 0.035 0.000 0.810 105 E CB -0.224 29.513 29.700 0.060 0.000 0.742 105 E HN 0.611 nan 8.360 nan 0.000 0.466 106 A N 0.528 123.379 122.820 0.051 0.000 1.935 106 A HA 0.124 4.444 4.320 0.000 0.000 0.214 106 A C 2.251 179.855 177.584 0.034 0.000 1.178 106 A CA 1.058 53.114 52.037 0.033 0.000 0.640 106 A CB -0.279 18.746 19.000 0.042 0.000 0.825 106 A HN 0.298 nan 8.150 nan 0.000 0.447 107 A N 0.535 123.386 122.820 0.050 0.000 1.877 107 A HA -0.156 4.164 4.320 0.000 0.000 0.216 107 A C 2.173 179.776 177.584 0.031 0.000 1.186 107 A CA 1.497 53.564 52.037 0.049 0.000 0.620 107 A CB -0.507 18.538 19.000 0.075 0.000 0.822 107 A HN 0.531 nan 8.150 nan 0.000 0.443 108 R N -0.632 119.881 120.500 0.020 0.000 2.117 108 R HA -0.097 4.243 4.340 0.000 0.000 0.243 108 R C 1.042 177.347 176.300 0.008 0.000 1.143 108 R CA 1.369 57.474 56.100 0.009 0.000 0.968 108 R CB -0.186 30.113 30.300 -0.002 0.000 0.863 108 R HN 0.094 nan 8.270 nan 0.000 0.444 109 K N 1.069 121.474 120.400 0.007 0.000 2.827 109 K HA 0.097 4.417 4.320 0.000 0.000 0.222 109 K C 0.497 177.100 176.600 0.005 0.000 1.114 109 K CA 0.093 56.382 56.287 0.003 0.000 1.206 109 K CB 0.147 32.645 32.500 -0.003 0.000 1.035 109 K HN 0.076 nan 8.250 nan 0.000 0.464 110 R N -1.075 119.432 120.500 0.011 0.000 2.317 110 R HA 0.029 4.369 4.340 0.000 0.000 0.208 110 R C 0.948 177.254 176.300 0.010 0.000 0.914 110 R CA 0.633 56.741 56.100 0.013 0.000 1.060 110 R CB 0.224 30.536 30.300 0.020 0.000 1.015 110 R HN 0.451 nan 8.270 nan 0.000 0.498 111 G N 1.533 110.338 108.800 0.008 0.000 2.200 111 G HA2 -0.370 3.591 3.960 0.000 0.000 0.268 111 G HA3 -0.370 3.591 3.960 0.000 0.000 0.268 111 G C -0.076 174.830 174.900 0.009 0.000 0.986 111 G CA 1.113 46.217 45.100 0.007 0.000 0.677 111 G HN 0.395 nan 8.290 nan 0.000 0.532 112 D N -0.456 119.951 120.400 0.012 0.000 2.181 112 D HA 0.362 5.002 4.640 0.000 0.000 0.262 112 D C 1.878 178.185 176.300 0.013 0.000 1.222 112 D CA 0.108 54.116 54.000 0.013 0.000 0.993 112 D CB 0.316 41.127 40.800 0.018 0.000 1.160 112 D HN -0.015 nan 8.370 nan 0.000 0.528 113 K N -0.470 119.939 120.400 0.014 0.000 2.017 113 K HA 0.172 4.492 4.320 0.000 0.000 0.207 113 K C 0.430 177.038 176.600 0.014 0.000 1.035 113 K CA 0.768 57.063 56.287 0.013 0.000 0.947 113 K CB -0.207 32.302 32.500 0.014 0.000 0.749 113 K HN 0.169 nan 8.250 nan 0.000 0.443 114 S N 0.182 115.893 115.700 0.018 0.000 2.566 114 S HA 0.171 4.641 4.470 0.000 0.000 0.298 114 S C 0.708 175.321 174.600 0.022 0.000 1.083 114 S CA -0.578 57.633 58.200 0.019 0.000 0.978 114 S CB 1.918 65.131 63.200 0.021 0.000 1.073 114 S HN 0.160 nan 8.310 nan 0.000 0.491 115 M N 3.534 123.146 119.600 0.020 0.000 2.151 115 M HA -0.180 4.300 4.480 0.000 0.000 0.256 115 M C 1.934 178.255 176.300 0.035 0.000 1.072 115 M CA 2.749 58.063 55.300 0.023 0.000 1.090 115 M CB -1.372 31.238 32.600 0.016 0.000 1.294 115 M HN 0.842 nan 8.290 nan 0.000 0.415 116 A N 0.130 122.972 122.820 0.037 0.000 1.896 116 A HA -0.262 4.058 4.320 0.000 0.000 0.220 116 A C 2.397 180.010 177.584 0.050 0.000 1.206 116 A CA 2.436 54.502 52.037 0.048 0.000 0.647 116 A CB -1.536 17.492 19.000 0.047 0.000 0.828 116 A HN 0.696 nan 8.150 nan 0.000 0.455 117 L N -0.763 120.484 121.223 0.041 0.000 2.012 117 L HA -0.260 4.080 4.340 0.000 0.000 0.210 117 L C 2.971 179.865 176.870 0.040 0.000 1.073 117 L CA 2.036 56.899 54.840 0.038 0.000 0.748 117 L CB -0.351 41.726 42.059 0.030 0.000 0.891 117 L HN 0.478 nan 8.230 nan 0.000 0.431 118 R N -0.711 119.812 120.500 0.038 0.000 2.091 118 R HA -0.225 4.115 4.340 0.000 0.000 0.238 118 R C 2.115 178.448 176.300 0.055 0.000 1.136 118 R CA 1.432 57.556 56.100 0.040 0.000 0.959 118 R CB -0.796 29.524 30.300 0.033 0.000 0.856 118 R HN 0.246 nan 8.270 nan 0.000 0.437 119 L N 1.260 122.524 121.223 0.068 0.000 1.955 119 L HA -0.171 4.169 4.340 0.000 0.000 0.213 119 L C 2.506 179.434 176.870 0.096 0.000 1.072 119 L CA 2.185 57.087 54.840 0.103 0.000 0.755 119 L CB -0.891 41.243 42.059 0.124 0.000 0.888 119 L HN 0.221 nan 8.230 nan 0.000 0.432 120 A N -0.502 122.364 122.820 0.077 0.000 1.903 120 A HA -0.335 3.985 4.320 0.000 0.000 0.219 120 A C 2.071 179.687 177.584 0.052 0.000 1.191 120 A CA 2.531 54.606 52.037 0.063 0.000 0.638 120 A CB -1.258 17.774 19.000 0.054 0.000 0.823 120 A HN 0.756 nan 8.150 nan 0.000 0.451 121 N N -0.949 117.779 118.700 0.047 0.000 2.025 121 N HA -0.222 4.518 4.740 0.000 0.000 0.194 121 N C 1.885 177.419 175.510 0.040 0.000 1.044 121 N CA 1.421 54.493 53.050 0.038 0.000 0.851 121 N CB -0.236 38.271 38.487 0.033 0.000 1.036 121 N HN 0.530 nan 8.380 nan 0.000 0.422 122 E N 1.522 121.752 120.200 0.050 0.000 2.160 122 E HA -0.092 4.258 4.350 0.000 0.000 0.195 122 E C 1.880 178.512 176.600 0.053 0.000 0.991 122 E CA 0.880 57.312 56.400 0.054 0.000 0.810 122 E CB -0.258 29.484 29.700 0.071 0.000 0.742 122 E HN 0.351 nan 8.360 nan 0.000 0.466 123 L N -0.325 120.933 121.223 0.058 0.000 2.201 123 L HA -0.120 4.220 4.340 0.000 0.000 0.212 123 L C 2.356 179.234 176.870 0.015 0.000 1.105 123 L CA 1.125 55.988 54.840 0.037 0.000 0.775 123 L CB -0.257 41.831 42.059 0.048 0.000 0.913 123 L HN 0.058 nan 8.230 nan 0.000 0.440 124 S N -0.428 115.285 115.700 0.022 0.000 2.356 124 S HA -0.121 4.349 4.470 0.000 0.000 0.219 124 S C 1.473 176.080 174.600 0.011 0.000 1.036 124 S CA 0.960 59.169 58.200 0.015 0.000 0.965 124 S CB -0.193 63.018 63.200 0.019 0.000 0.864 124 S HN 0.378 nan 8.310 nan 0.000 0.471 125 D N 2.291 122.701 120.400 0.017 0.000 2.133 125 D HA -0.080 4.560 4.640 0.000 0.000 0.195 125 D C 2.004 178.312 176.300 0.013 0.000 0.997 125 D CA 1.353 55.362 54.000 0.015 0.000 0.840 125 D CB -0.405 40.406 40.800 0.019 0.000 0.947 125 D HN 0.389 nan 8.370 nan 0.000 0.452 126 A N 0.674 123.503 122.820 0.015 0.000 1.972 126 A HA 0.003 4.323 4.320 0.000 0.000 0.219 126 A C 2.138 179.720 177.584 -0.004 0.000 1.169 126 A CA 1.651 53.695 52.037 0.012 0.000 0.635 126 A CB -0.680 18.330 19.000 0.015 0.000 0.810 126 A HN 0.228 nan 8.150 nan 0.000 0.446 127 A N -0.071 122.742 122.820 -0.011 0.000 2.264 127 A HA 0.093 4.413 4.320 0.000 0.000 0.207 127 A C 1.003 178.582 177.584 -0.008 0.000 1.196 127 A CA 1.320 53.345 52.037 -0.019 0.000 0.778 127 A CB -0.297 18.692 19.000 -0.019 0.000 0.779 127 A HN 0.656 nan 8.150 nan 0.000 0.483 128 E N -1.185 119.015 120.200 -0.001 0.000 3.303 128 E HA 0.017 4.367 4.350 0.000 0.000 0.142 128 E C -0.668 175.936 176.600 0.007 0.000 0.921 128 E CA -0.237 56.165 56.400 0.003 0.000 1.460 128 E CB -2.045 27.657 29.700 0.003 0.000 1.036 128 E HN 0.373 nan 8.360 nan 0.000 0.407 129 N N 1.712 120.418 118.700 0.010 0.000 2.641 129 N HA -0.190 4.550 4.740 0.000 0.000 0.267 129 N C 0.248 175.764 175.510 0.010 0.000 1.087 129 N CA 0.988 54.046 53.050 0.014 0.000 0.731 129 N CB -0.556 37.941 38.487 0.016 0.000 0.886 129 N HN 0.238 nan 8.380 nan 0.000 0.547 130 K N -0.458 119.948 120.400 0.010 0.000 2.585 130 K HA 0.218 4.538 4.320 0.000 0.000 0.210 130 K C 0.999 177.605 176.600 0.009 0.000 1.504 130 K CA 0.926 57.218 56.287 0.008 0.000 1.029 130 K CB 0.732 33.237 32.500 0.009 0.000 1.332 130 K HN 0.368 nan 8.250 nan 0.000 0.569 131 G N 0.006 108.815 108.800 0.014 0.000 2.543 131 G HA2 0.205 4.165 3.960 0.000 0.000 0.290 131 G HA3 0.205 4.165 3.960 0.000 0.000 0.290 131 G C 0.619 175.524 174.900 0.010 0.000 1.310 131 G CA -0.052 45.058 45.100 0.017 0.000 1.025 131 G HN 0.036 nan 8.290 nan 0.000 0.502 132 T N 0.544 115.103 114.554 0.008 0.000 2.995 132 T HA 0.043 4.393 4.350 0.000 0.000 0.269 132 T C 2.628 177.319 174.700 -0.014 0.000 1.091 132 T CA 1.255 63.347 62.100 -0.014 0.000 1.128 132 T CB -0.123 68.735 68.868 -0.018 0.000 0.891 132 T HN 0.587 nan 8.240 nan 0.000 0.492 133 A N 2.134 124.980 122.820 0.043 0.000 1.835 133 A HA -0.079 4.241 4.320 0.000 0.000 0.215 133 A C 2.683 180.333 177.584 0.110 0.000 1.199 133 A CA 1.966 54.076 52.037 0.121 0.000 0.615 133 A CB -1.268 17.828 19.000 0.160 0.000 0.838 133 A HN 0.470 nan 8.150 nan 0.000 0.444 134 V N -0.925 119.034 119.914 0.075 0.000 2.392 134 V HA -0.300 3.820 4.120 0.000 0.000 0.249 134 V C 2.304 178.399 176.094 0.002 0.000 1.059 134 V CA 2.596 64.930 62.300 0.057 0.000 1.051 134 V CB -1.057 30.788 31.823 0.036 0.000 0.658 134 V HN 0.597 nan 8.190 nan 0.000 0.455 135 K N 1.799 122.181 120.400 -0.030 0.000 2.001 135 K HA -0.335 3.985 4.320 0.000 0.000 0.214 135 K C 2.256 178.772 176.600 -0.141 0.000 1.050 135 K CA 2.775 59.021 56.287 -0.068 0.000 0.934 135 K CB -0.526 31.934 32.500 -0.067 0.000 0.718 135 K HN 0.548 nan 8.250 nan 0.000 0.443 136 K N 1.346 121.600 120.400 -0.243 0.000 2.015 136 K HA -0.187 4.133 4.320 0.000 0.000 0.216 136 K C 2.383 178.693 176.600 -0.482 0.000 1.052 136 K CA 1.951 57.945 56.287 -0.489 0.000 0.937 136 K CB -0.476 31.473 32.500 -0.919 0.000 0.719 136 K HN 0.160 nan 8.250 nan 0.000 0.446 137 R N 1.014 121.314 120.500 -0.334 0.000 2.117 137 R HA -0.184 4.156 4.340 0.000 0.000 0.243 137 R C 1.767 177.955 176.300 -0.187 0.000 1.143 137 R CA 2.184 58.199 56.100 -0.142 0.000 0.968 137 R CB -0.329 30.039 30.300 0.113 0.000 0.863 137 R HN 0.511 nan 8.270 nan 0.000 0.444 138 E N 0.189 120.336 120.200 -0.088 0.000 2.077 138 E HA -0.170 4.180 4.350 0.000 0.000 0.193 138 E C 1.720 178.313 176.600 -0.011 0.000 0.989 138 E CA 1.395 57.789 56.400 -0.010 0.000 0.800 138 E CB -0.110 29.585 29.700 -0.008 0.000 0.746 138 E HN 0.504 nan 8.360 nan 0.000 0.452 139 D N 0.619 120.975 120.400 -0.073 0.000 2.117 139 D HA -0.109 4.531 4.640 0.000 0.000 0.198 139 D C 2.215 178.491 176.300 -0.041 0.000 0.982 139 D CA 0.936 54.897 54.000 -0.064 0.000 0.828 139 D CB 0.018 40.751 40.800 -0.110 0.000 0.967 139 D HN 0.036 nan 8.370 nan 0.000 0.464 140 V N 1.158 121.022 119.914 -0.084 0.000 2.295 140 V HA -0.239 3.882 4.120 0.000 0.000 0.246 140 V C 2.096 178.259 176.094 0.115 0.000 1.049 140 V CA 1.671 63.962 62.300 -0.015 0.000 1.024 140 V CB -0.781 31.022 31.823 -0.033 0.000 0.648 140 V HN 0.303 nan 8.190 nan 0.000 0.447 141 H N -0.927 118.171 119.070 0.048 0.000 2.521 141 H HA -0.081 4.475 4.556 0.000 0.000 0.286 141 H C 2.509 177.854 175.328 0.027 0.000 1.034 141 H CA 0.922 56.998 56.048 0.048 0.000 1.278 141 H CB 0.234 30.027 29.762 0.052 0.000 1.386 141 H HN 0.237 nan 8.280 nan 0.000 0.567 142 R N 0.002 120.583 120.500 0.136 0.000 2.161 142 R HA -0.059 4.281 4.340 0.000 0.000 0.213 142 R C 2.052 178.386 176.300 0.057 0.000 1.055 142 R CA 0.389 56.533 56.100 0.072 0.000 0.996 142 R CB 0.113 30.438 30.300 0.041 0.000 0.901 142 R HN 0.142 nan 8.270 nan 0.000 0.456 143 M N 0.794 120.431 119.600 0.062 0.000 2.065 143 M HA -0.022 4.458 4.480 0.000 0.000 0.259 143 M C 0.878 177.218 176.300 0.067 0.000 1.071 143 M CA 1.715 57.048 55.300 0.056 0.000 1.109 143 M CB -0.418 32.215 32.600 0.055 0.000 1.313 143 M HN 0.156 nan 8.290 nan 0.000 0.408 144 A N -0.636 122.234 122.820 0.083 0.000 2.407 144 A HA 0.216 4.536 4.320 0.000 0.000 0.257 144 A C 1.046 178.658 177.584 0.046 0.000 1.131 144 A CA 0.655 52.736 52.037 0.073 0.000 0.803 144 A CB -0.286 18.761 19.000 0.077 0.000 1.083 144 A HN 0.690 nan 8.150 nan 0.000 0.512 145 E N -2.499 117.716 120.200 0.026 0.000 4.429 145 E HA -0.323 4.027 4.350 0.000 0.000 0.185 145 E C 1.182 177.778 176.600 -0.005 0.000 1.272 145 E CA 3.352 59.753 56.400 0.001 0.000 2.340 145 E CB -1.858 27.841 29.700 -0.001 0.000 1.837 145 E HN 1.535 nan 8.360 nan 0.000 0.389 146 A N -0.098 122.728 122.820 0.010 0.000 2.248 146 A HA 0.032 4.352 4.320 0.000 0.000 0.210 146 A C 1.218 178.810 177.584 0.013 0.000 1.174 146 A CA 1.284 53.323 52.037 0.003 0.000 0.750 146 A CB -0.234 18.776 19.000 0.016 0.000 0.780 146 A HN 0.394 nan 8.150 nan 0.000 0.478 147 N N -1.628 117.091 118.700 0.032 0.000 2.036 147 N HA 0.028 4.768 4.740 0.000 0.000 0.228 147 N C 0.921 176.468 175.510 0.061 0.000 1.368 147 N CA 0.126 53.237 53.050 0.101 0.000 0.846 147 N CB 0.246 38.847 38.487 0.189 0.000 1.145 147 N HN 0.541 nan 8.380 nan 0.000 0.502 148 K N 1.615 122.011 120.400 -0.007 0.000 2.442 148 K HA 0.047 4.367 4.320 0.000 0.000 0.198 148 K C 1.738 178.284 176.600 -0.090 0.000 1.044 148 K CA 0.994 57.268 56.287 -0.021 0.000 0.948 148 K CB 0.136 32.618 32.500 -0.030 0.000 0.762 148 K HN 0.123 nan 8.250 nan 0.000 0.472 149 A N 0.556 123.240 122.820 -0.227 0.000 1.883 149 A HA -0.146 4.174 4.320 0.000 0.000 0.217 149 A C 1.716 179.074 177.584 -0.377 0.000 1.186 149 A CA 1.435 53.238 52.037 -0.389 0.000 0.624 149 A CB -0.776 17.823 19.000 -0.669 0.000 0.822 149 A HN 0.418 nan 8.150 nan 0.000 0.444 150 F N 0.227 120.118 119.950 -0.098 0.000 2.661 150 F HA 0.299 4.826 4.527 0.000 0.000 0.298 150 F C 1.731 177.509 175.800 -0.037 0.000 1.137 150 F CA -0.042 57.905 58.000 -0.089 0.000 1.454 150 F CB -0.357 38.571 39.000 -0.120 0.000 1.103 150 F HN 0.236 nan 8.300 nan 0.000 0.577 151 A N 0.000 122.881 122.820 0.102 0.000 2.254 151 A HA 0.000 4.320 4.320 0.000 0.000 0.244 151 A CA 0.000 52.078 52.037 0.068 0.000 0.836 151 A CB 0.000 19.026 19.000 0.044 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486