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 1a4u_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDLTNKNVIF VAALGGIGLD TSRELVKRNL KNFVILDRVE NPTALAELKA DATA SEQUENCE INPKVNITFH TYDVTVPVAE SKKLLKKIFD QLKTVDILIN GAGILDDHQI DATA SEQUENCE ERTIAINFTG LVNTTTAILD FWDKRKGGPG GIIANICSVT GFNAIHQVPV DATA SEQUENCE YSASKAAVVS FTNSLAKLAP ITGVTAYSIN PGITRTPLVH TFNSWLDVEP DATA SEQUENCE RVAELLLSHP TQTSEQCGQN FVKAIEANKN GAIWKLDLGT LEAIEWTKHW DATA SEQUENCE DSHI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.612 32.600 0.019 0.000 1.302 2 D N 4.409 124.811 120.400 0.003 0.000 2.316 2 D HA 0.338 5.109 4.640 0.218 0.000 0.245 2 D C 0.432 176.735 176.300 0.005 0.000 1.171 2 D CA -0.040 53.960 54.000 0.001 0.000 0.856 2 D CB 0.997 41.797 40.800 0.000 0.000 1.090 2 D HN 0.862 nan 8.370 nan 0.000 0.476 3 L N 2.499 123.723 121.223 0.002 0.000 2.552 3 L HA 0.022 4.493 4.340 0.218 0.000 0.227 3 L C 0.886 177.757 176.870 0.002 0.000 1.146 3 L CA 0.354 55.197 54.840 0.005 0.000 0.858 3 L CB -0.231 41.825 42.059 -0.004 0.000 0.969 3 L HN 0.308 nan 8.230 nan 0.000 0.451 4 T N 1.076 115.629 114.554 -0.001 0.000 2.871 4 T HA -0.027 4.454 4.350 0.218 0.000 0.296 4 T C 0.750 175.454 174.700 0.007 0.000 0.998 4 T CA 0.287 62.386 62.100 -0.001 0.000 1.162 4 T CB 0.029 68.896 68.868 -0.002 0.000 0.947 4 T HN 0.428 nan 8.240 nan 0.000 0.536 5 N N 0.279 118.985 118.700 0.009 0.000 2.741 5 N HA -0.154 4.716 4.740 0.218 0.000 0.251 5 N C -0.401 175.123 175.510 0.024 0.000 1.112 5 N CA 0.529 53.589 53.050 0.016 0.000 0.750 5 N CB -0.331 38.164 38.487 0.014 0.000 1.119 5 N HN 0.349 nan 8.380 nan 0.000 0.561 6 K N 1.026 121.442 120.400 0.028 0.000 2.098 6 K HA 0.323 4.774 4.320 0.218 0.000 0.261 6 K C 0.021 176.655 176.600 0.057 0.000 0.987 6 K CA -0.367 55.944 56.287 0.040 0.000 0.916 6 K CB 0.565 33.090 32.500 0.042 0.000 1.039 6 K HN 0.079 nan 8.250 nan 0.000 0.455 7 N N 0.876 119.613 118.700 0.060 0.000 2.425 7 N HA 0.290 5.161 4.740 0.218 0.000 0.268 7 N C -1.001 174.564 175.510 0.090 0.000 0.991 7 N CA -0.372 52.714 53.050 0.060 0.000 0.931 7 N CB 1.313 39.807 38.487 0.011 0.000 1.130 7 N HN 0.090 nan 8.380 nan 0.000 0.493 8 V N 3.315 123.315 119.914 0.144 0.000 2.604 8 V HA 0.529 4.780 4.120 0.218 0.000 0.305 8 V C 0.081 176.261 176.094 0.144 0.000 1.043 8 V CA -0.750 61.664 62.300 0.192 0.000 0.888 8 V CB 2.120 34.127 31.823 0.307 0.000 0.995 8 V HN 0.464 nan 8.190 nan 0.000 0.429 9 I N 4.463 125.076 120.570 0.071 0.000 2.378 9 I HA 0.447 4.747 4.170 0.218 0.000 0.291 9 I C -1.341 174.824 176.117 0.079 0.000 0.992 9 I CA -0.408 60.877 61.300 -0.025 0.000 1.154 9 I CB 1.700 39.621 38.000 -0.131 0.000 1.315 9 I HN 0.470 nan 8.210 nan 0.000 0.448 10 F N 7.435 127.303 119.950 -0.137 0.000 2.496 10 F HA 0.452 5.110 4.527 0.219 0.000 0.341 10 F C -0.548 175.216 175.800 -0.060 0.000 1.134 10 F CA -1.095 56.881 58.000 -0.041 0.000 0.968 10 F CB 1.318 40.322 39.000 0.007 0.000 1.205 10 F HN -0.015 nan 8.300 nan 0.000 0.436 11 V N 6.544 126.751 119.914 0.487 0.000 2.432 11 V HA 0.512 4.763 4.120 0.218 0.000 0.271 11 V C 0.638 176.956 176.094 0.373 0.000 1.046 11 V CA 0.165 62.660 62.300 0.325 0.000 0.945 11 V CB 0.526 32.517 31.823 0.280 0.000 0.992 11 V HN 1.125 nan 8.190 nan 0.000 0.471 12 A N 4.365 127.282 122.820 0.162 0.000 3.002 12 A HA -0.098 4.353 4.320 0.218 0.000 0.272 12 A C 1.516 178.992 177.584 -0.180 0.000 1.421 12 A CA 0.772 52.851 52.037 0.070 0.000 0.766 12 A CB -1.668 17.425 19.000 0.156 0.000 1.034 12 A HN 1.736 nan 8.150 nan 0.000 0.541 13 A N -0.737 121.771 122.820 -0.519 0.000 2.014 13 A HA 0.276 4.727 4.320 0.218 0.000 0.218 13 A C 1.613 178.915 177.584 -0.471 0.000 1.163 13 A CA 1.518 52.875 52.037 -1.134 0.000 0.652 13 A CB -0.276 18.118 19.000 -1.009 0.000 0.808 13 A HN 1.150 nan 8.150 nan 0.000 0.449 14 L N -0.354 120.749 121.223 -0.201 0.000 2.627 14 L HA 0.232 4.703 4.340 0.218 0.000 0.232 14 L C 1.008 177.849 176.870 -0.048 0.000 1.150 14 L CA -0.040 54.747 54.840 -0.087 0.000 0.917 14 L CB -0.376 41.668 42.059 -0.025 0.000 1.104 14 L HN 0.368 nan 8.230 nan 0.000 0.445 15 G N -1.337 107.435 108.800 -0.047 0.000 2.481 15 G HA2 0.533 4.624 3.960 0.218 0.000 0.315 15 G HA3 0.533 4.624 3.960 0.218 0.000 0.315 15 G C 0.406 175.327 174.900 0.035 0.000 1.231 15 G CA 0.082 45.187 45.100 0.008 0.000 0.968 15 G HN 0.188 nan 8.290 nan 0.000 0.482 16 G N 1.359 110.191 108.800 0.052 0.000 2.684 16 G HA2 -0.286 3.805 3.960 0.218 0.000 0.332 16 G HA3 -0.286 3.805 3.960 0.218 0.000 0.332 16 G C 1.415 176.365 174.900 0.084 0.000 1.306 16 G CA 1.319 46.464 45.100 0.076 0.000 1.002 16 G HN 1.633 nan 8.290 nan 0.000 0.545 17 I N 1.156 121.802 120.570 0.127 0.000 2.916 17 I HA 0.086 4.387 4.170 0.218 0.000 0.267 17 I C 2.347 178.553 176.117 0.147 0.000 1.263 17 I CA 2.556 63.949 61.300 0.154 0.000 1.471 17 I CB -2.025 36.110 38.000 0.226 0.000 1.089 17 I HN 0.674 nan 8.210 nan 0.000 0.468 18 G N 1.778 110.653 108.800 0.126 0.000 2.422 18 G HA2 -0.245 3.845 3.960 0.218 0.000 0.218 18 G HA3 -0.245 3.845 3.960 0.218 0.000 0.218 18 G C 1.585 176.426 174.900 -0.099 0.000 1.146 18 G CA 0.908 46.030 45.100 0.035 0.000 0.769 18 G HN 0.453 nan 8.290 nan 0.000 0.547 19 L N 0.690 121.883 121.223 -0.051 0.000 2.027 19 L HA 0.048 4.519 4.340 0.218 0.000 0.206 19 L C 2.024 178.883 176.870 -0.019 0.000 1.074 19 L CA 1.950 56.764 54.840 -0.045 0.000 0.745 19 L CB -0.477 41.570 42.059 -0.020 0.000 0.898 19 L HN 0.090 nan 8.230 nan 0.000 0.433 20 D N -1.409 118.995 120.400 0.007 0.000 2.219 20 D HA -0.124 4.646 4.640 0.218 0.000 0.205 20 D C 1.812 178.110 176.300 -0.003 0.000 0.970 20 D CA 1.533 55.541 54.000 0.013 0.000 0.851 20 D CB 0.327 41.151 40.800 0.039 0.000 0.943 20 D HN 0.408 nan 8.370 nan 0.000 0.488 21 T N -0.202 114.342 114.554 -0.017 0.000 2.896 21 T HA -0.054 4.427 4.350 0.218 0.000 0.263 21 T C 2.184 176.840 174.700 -0.073 0.000 1.050 21 T CA 0.696 62.731 62.100 -0.109 0.000 1.140 21 T CB 0.032 68.689 68.868 -0.350 0.000 0.877 21 T HN -0.011 nan 8.240 nan 0.000 0.457 22 S N 1.145 116.837 115.700 -0.013 0.000 2.368 22 S HA -0.043 4.558 4.470 0.218 0.000 0.225 22 S C 2.186 176.718 174.600 -0.114 0.000 1.030 22 S CA 0.871 59.060 58.200 -0.018 0.000 0.999 22 S CB -0.150 63.089 63.200 0.066 0.000 0.844 22 S HN 0.433 nan 8.310 nan 0.000 0.459 23 R N 1.011 121.473 120.500 -0.063 0.000 2.091 23 R HA -0.060 4.411 4.340 0.218 0.000 0.238 23 R C 2.208 178.458 176.300 -0.083 0.000 1.136 23 R CA 1.182 57.245 56.100 -0.062 0.000 0.959 23 R CB -0.221 30.060 30.300 -0.032 0.000 0.856 23 R HN 0.322 nan 8.270 nan 0.000 0.437 24 E N 0.730 120.884 120.200 -0.077 0.000 2.107 24 E HA -0.100 4.380 4.350 0.218 0.000 0.191 24 E C 2.142 178.675 176.600 -0.111 0.000 0.982 24 E CA 0.741 57.097 56.400 -0.073 0.000 0.809 24 E CB -0.076 29.597 29.700 -0.045 0.000 0.756 24 E HN 0.337 nan 8.360 nan 0.000 0.459 25 L N 0.802 121.924 121.223 -0.169 0.000 2.017 25 L HA -0.163 4.307 4.340 0.218 0.000 0.208 25 L C 2.594 179.292 176.870 -0.286 0.000 1.073 25 L CA 1.290 55.989 54.840 -0.236 0.000 0.745 25 L CB -0.621 41.235 42.059 -0.338 0.000 0.894 25 L HN 0.074 nan 8.230 nan 0.000 0.432 26 V N -3.045 116.658 119.914 -0.352 0.000 2.688 26 V HA -0.246 4.005 4.120 0.218 0.000 0.256 26 V C 2.087 178.095 176.094 -0.144 0.000 1.084 26 V CA 1.518 63.652 62.300 -0.277 0.000 1.103 26 V CB -0.874 30.819 31.823 -0.218 0.000 0.688 26 V HN 0.408 nan 8.190 nan 0.000 0.480 27 K N 0.064 120.394 120.400 -0.116 0.000 2.439 27 K HA 0.033 4.484 4.320 0.218 0.000 0.197 27 K C 1.944 178.507 176.600 -0.063 0.000 1.041 27 K CA 0.590 56.834 56.287 -0.072 0.000 0.970 27 K CB -0.093 32.372 32.500 -0.058 0.000 0.773 27 K HN 0.299 nan 8.250 nan 0.000 0.479 28 R N 1.149 121.603 120.500 -0.078 0.000 2.319 28 R HA 0.089 4.559 4.340 0.218 0.000 0.204 28 R C -0.435 175.838 176.300 -0.045 0.000 0.954 28 R CA 0.092 56.158 56.100 -0.057 0.000 1.066 28 R CB -0.397 29.868 30.300 -0.059 0.000 0.991 28 R HN 0.160 nan 8.270 nan 0.000 0.486 29 N N 0.518 119.190 118.700 -0.047 0.000 2.746 29 N HA -0.198 4.673 4.740 0.218 0.000 0.250 29 N C -0.923 174.576 175.510 -0.019 0.000 1.055 29 N CA 0.676 53.709 53.050 -0.029 0.000 0.699 29 N CB -1.324 37.153 38.487 -0.018 0.000 0.919 29 N HN 0.245 nan 8.380 nan 0.000 0.548 30 L N 0.145 121.351 121.223 -0.028 0.000 2.464 30 L HA 0.131 4.602 4.340 0.218 0.000 0.264 30 L C 1.956 178.840 176.870 0.024 0.000 1.199 30 L CA -0.011 54.829 54.840 0.000 0.000 0.818 30 L CB 0.577 42.635 42.059 -0.001 0.000 1.102 30 L HN 0.163 nan 8.230 nan 0.000 0.473 31 K N 0.840 121.263 120.400 0.038 0.000 2.044 31 K HA 0.057 4.508 4.320 0.218 0.000 0.204 31 K C 0.151 176.785 176.600 0.057 0.000 1.045 31 K CA 0.816 57.126 56.287 0.038 0.000 0.951 31 K CB 0.345 32.864 32.500 0.031 0.000 0.738 31 K HN 0.595 nan 8.250 nan 0.000 0.443 32 N N -0.182 118.565 118.700 0.077 0.000 2.249 32 N HA 0.149 5.020 4.740 0.218 0.000 0.296 32 N C -1.930 173.699 175.510 0.199 0.000 1.051 32 N CA -0.448 52.662 53.050 0.101 0.000 0.815 32 N CB 1.693 40.208 38.487 0.046 0.000 1.487 32 N HN -0.034 nan 8.380 nan 0.000 0.475 33 F N 2.771 122.733 119.950 0.019 0.000 2.434 33 F HA 0.393 5.050 4.527 0.218 0.000 0.355 33 F C -1.007 174.819 175.800 0.044 0.000 1.115 33 F CA -0.861 57.163 58.000 0.039 0.000 1.010 33 F CB 0.756 39.784 39.000 0.046 0.000 1.234 33 F HN 0.065 nan 8.300 nan 0.000 0.439 34 V N 7.739 127.521 119.914 -0.220 0.000 2.350 34 V HA 0.373 4.624 4.120 0.218 0.000 0.276 34 V C 0.226 176.074 176.094 -0.411 0.000 1.028 34 V CA -0.565 61.590 62.300 -0.242 0.000 0.860 34 V CB 1.205 32.943 31.823 -0.142 0.000 0.990 34 V HN 0.535 nan 8.190 nan 0.000 0.453 35 I N 6.210 126.553 120.570 -0.378 0.000 2.336 35 I HA 0.417 4.718 4.170 0.218 0.000 0.292 35 I C -0.453 175.479 176.117 -0.309 0.000 0.991 35 I CA -0.242 60.855 61.300 -0.338 0.000 1.227 35 I CB 1.272 39.150 38.000 -0.203 0.000 1.366 35 I HN 0.361 nan 8.210 nan 0.000 0.466 36 L N 6.215 127.303 121.223 -0.224 0.000 2.316 36 L HA 0.575 5.046 4.340 0.218 0.000 0.280 36 L C -0.910 175.930 176.870 -0.050 0.000 1.006 36 L CA -0.359 54.352 54.840 -0.216 0.000 0.836 36 L CB 1.248 43.202 42.059 -0.175 0.000 1.221 36 L HN 0.538 nan 8.230 nan 0.000 0.418 37 D N 1.212 121.529 120.400 -0.139 0.000 2.596 37 D HA 0.230 5.001 4.640 0.218 0.000 0.234 37 D C 0.264 176.627 176.300 0.104 0.000 1.181 37 D CA -0.592 53.454 54.000 0.077 0.000 0.856 37 D CB 3.011 43.951 40.800 0.232 0.000 1.498 37 D HN 0.337 nan 8.370 nan 0.000 0.446 38 R N 0.958 121.515 120.500 0.095 0.000 2.090 38 R HA 0.069 4.540 4.340 0.218 0.000 0.228 38 R C -0.104 176.275 176.300 0.132 0.000 1.110 38 R CA 0.858 57.001 56.100 0.072 0.000 0.973 38 R CB 0.277 30.588 30.300 0.018 0.000 0.869 38 R HN 0.210 nan 8.270 nan 0.000 0.440 39 V N 2.070 122.079 119.914 0.158 0.000 2.555 39 V HA 0.204 4.455 4.120 0.218 0.000 0.302 39 V C -0.482 175.698 176.094 0.144 0.000 1.038 39 V CA -0.756 61.622 62.300 0.130 0.000 0.887 39 V CB 1.811 33.671 31.823 0.062 0.000 0.991 39 V HN 0.206 nan 8.190 nan 0.000 0.434 40 E N 3.322 123.545 120.200 0.038 0.000 2.373 40 E HA 0.153 4.633 4.350 0.218 0.000 0.267 40 E C -0.343 176.122 176.600 -0.225 0.000 1.032 40 E CA -0.094 56.156 56.400 -0.251 0.000 0.889 40 E CB 0.599 30.157 29.700 -0.237 0.000 0.984 40 E HN 0.494 nan 8.360 nan 0.000 0.425 41 N N 3.950 122.449 118.700 -0.336 0.000 2.727 41 N HA 0.141 5.011 4.740 0.218 0.000 0.252 41 N C -2.149 173.230 175.510 -0.219 0.000 1.283 41 N CA -1.907 51.024 53.050 -0.199 0.000 0.782 41 N CB 0.965 39.376 38.487 -0.125 0.000 1.199 41 N HN 0.201 nan 8.380 nan 0.000 0.520 42 P HA -0.128 nan 4.420 nan 0.000 0.216 42 P C 1.094 178.329 177.300 -0.108 0.000 1.153 42 P CA 1.392 64.398 63.100 -0.158 0.000 0.858 42 P CB 0.291 31.919 31.700 -0.121 0.000 0.789 43 T N 0.597 115.101 114.554 -0.084 0.000 2.643 43 T HA -0.121 4.360 4.350 0.218 0.000 0.264 43 T C 2.134 176.802 174.700 -0.053 0.000 1.045 43 T CA 1.928 63.994 62.100 -0.058 0.000 1.155 43 T CB -1.113 67.728 68.868 -0.045 0.000 0.863 43 T HN 0.105 nan 8.240 nan 0.000 0.420 44 A N 1.127 123.912 122.820 -0.057 0.000 1.908 44 A HA -0.064 4.387 4.320 0.218 0.000 0.218 44 A C 2.283 179.844 177.584 -0.037 0.000 1.181 44 A CA 1.399 53.411 52.037 -0.043 0.000 0.627 44 A CB -0.929 18.044 19.000 -0.045 0.000 0.818 44 A HN 0.366 nan 8.150 nan 0.000 0.445 45 L N -0.417 120.765 121.223 -0.068 0.000 2.046 45 L HA -0.092 4.379 4.340 0.218 0.000 0.208 45 L C 2.805 179.658 176.870 -0.029 0.000 1.077 45 L CA 2.097 56.904 54.840 -0.055 0.000 0.747 45 L CB -0.765 41.218 42.059 -0.126 0.000 0.896 45 L HN 0.370 nan 8.230 nan 0.000 0.432 46 A N -1.140 121.655 122.820 -0.042 0.000 1.902 46 A HA -0.264 4.187 4.320 0.218 0.000 0.217 46 A C 2.324 179.899 177.584 -0.015 0.000 1.181 46 A CA 1.782 53.802 52.037 -0.028 0.000 0.623 46 A CB -0.665 18.314 19.000 -0.035 0.000 0.818 46 A HN 0.586 nan 8.150 nan 0.000 0.443 47 E N -0.122 120.069 120.200 -0.015 0.000 2.077 47 E HA -0.156 4.325 4.350 0.218 0.000 0.193 47 E C 1.964 178.564 176.600 -0.001 0.000 0.989 47 E CA 1.023 57.417 56.400 -0.009 0.000 0.800 47 E CB -0.201 29.492 29.700 -0.011 0.000 0.746 47 E HN 0.624 nan 8.360 nan 0.000 0.452 48 L N 0.496 121.726 121.223 0.011 0.000 2.017 48 L HA -0.201 4.270 4.340 0.218 0.000 0.208 48 L C 2.664 179.550 176.870 0.027 0.000 1.073 48 L CA 1.474 56.331 54.840 0.028 0.000 0.745 48 L CB -0.327 41.782 42.059 0.083 0.000 0.894 48 L HN 0.090 nan 8.230 nan 0.000 0.432 49 K N -0.134 120.284 120.400 0.029 0.000 2.097 49 K HA -0.150 4.301 4.320 0.218 0.000 0.206 49 K C 2.124 178.729 176.600 0.009 0.000 1.049 49 K CA 1.350 57.651 56.287 0.025 0.000 0.933 49 K CB -0.215 32.295 32.500 0.018 0.000 0.717 49 K HN 0.297 nan 8.250 nan 0.000 0.442 50 A N 0.925 123.746 122.820 0.002 0.000 2.015 50 A HA -0.090 4.361 4.320 0.218 0.000 0.219 50 A C 2.004 179.585 177.584 -0.006 0.000 1.163 50 A CA 1.031 53.066 52.037 -0.003 0.000 0.646 50 A CB -0.453 18.543 19.000 -0.006 0.000 0.806 50 A HN 0.172 nan 8.150 nan 0.000 0.448 51 I N -0.852 119.713 120.570 -0.007 0.000 2.252 51 I HA -0.123 4.178 4.170 0.218 0.000 0.245 51 I C 0.669 176.776 176.117 -0.016 0.000 1.102 51 I CA 1.003 62.294 61.300 -0.015 0.000 1.385 51 I CB -0.006 37.980 38.000 -0.023 0.000 1.064 51 I HN 0.289 nan 8.210 nan 0.000 0.414 52 N N 0.128 118.820 118.700 -0.014 0.000 2.685 52 N HA 0.159 5.029 4.740 0.218 0.000 0.252 52 N C -2.079 173.430 175.510 -0.002 0.000 1.261 52 N CA -1.514 51.528 53.050 -0.013 0.000 0.768 52 N CB 1.032 39.502 38.487 -0.028 0.000 1.304 52 N HN -0.138 nan 8.380 nan 0.000 0.536 53 P HA -0.153 nan 4.420 nan 0.000 0.223 53 P C 1.071 178.377 177.300 0.010 0.000 1.144 53 P CA 0.850 63.954 63.100 0.007 0.000 0.783 53 P CB 0.616 32.318 31.700 0.003 0.000 0.771 54 K N 0.310 120.713 120.400 0.005 0.000 2.148 54 K HA -0.015 4.436 4.320 0.218 0.000 0.204 54 K C 0.407 177.016 176.600 0.015 0.000 1.050 54 K CA 0.540 56.831 56.287 0.007 0.000 0.942 54 K CB -0.058 32.443 32.500 0.001 0.000 0.724 54 K HN -0.054 nan 8.250 nan 0.000 0.446 55 V N 2.706 122.631 119.914 0.018 0.000 2.530 55 V HA -0.001 4.249 4.120 0.218 0.000 0.282 55 V C -0.134 175.995 176.094 0.058 0.000 1.048 55 V CA -0.663 61.658 62.300 0.037 0.000 0.997 55 V CB 1.018 32.859 31.823 0.030 0.000 0.987 55 V HN 0.280 nan 8.190 nan 0.000 0.477 56 N N 4.780 123.520 118.700 0.067 0.000 2.401 56 N HA 0.323 5.194 4.740 0.218 0.000 0.255 56 N C -0.838 174.733 175.510 0.102 0.000 1.110 56 N CA 0.009 53.098 53.050 0.065 0.000 0.949 56 N CB 0.268 38.783 38.487 0.048 0.000 1.110 56 N HN 0.612 nan 8.380 nan 0.000 0.490 57 I N 2.461 123.091 120.570 0.100 0.000 2.339 57 I HA 0.275 4.576 4.170 0.218 0.000 0.290 57 I C 0.135 176.283 176.117 0.052 0.000 0.994 57 I CA -0.577 60.798 61.300 0.125 0.000 1.191 57 I CB 1.545 39.650 38.000 0.176 0.000 1.343 57 I HN 0.509 nan 8.210 nan 0.000 0.458 58 T N 3.196 117.759 114.554 0.014 0.000 2.876 58 T HA 0.610 5.091 4.350 0.218 0.000 0.289 58 T C -0.910 173.759 174.700 -0.050 0.000 1.014 58 T CA -0.680 61.398 62.100 -0.038 0.000 0.986 58 T CB 1.921 70.758 68.868 -0.052 0.000 1.021 58 T HN 0.282 nan 8.240 nan 0.000 0.458 59 F N 2.582 122.373 119.950 -0.265 0.000 2.495 59 F HA 0.621 5.279 4.527 0.218 0.000 0.327 59 F C -0.667 174.910 175.800 -0.372 0.000 1.103 59 F CA -0.676 57.187 58.000 -0.228 0.000 0.949 59 F CB 1.474 40.383 39.000 -0.152 0.000 1.142 59 F HN 0.715 nan 8.300 nan 0.000 0.457 60 H N 3.324 121.875 119.070 -0.865 0.000 2.667 60 H HA 0.220 4.907 4.556 0.218 0.000 0.353 60 H C -0.616 174.226 175.328 -0.809 0.000 1.072 60 H CA -0.773 54.931 56.048 -0.572 0.000 1.214 60 H CB 2.126 31.677 29.762 -0.352 0.000 1.600 60 H HN 0.507 nan 8.280 nan 0.000 0.527 61 T N 3.190 117.588 114.554 -0.260 0.000 2.888 61 T HA 0.085 4.566 4.350 0.218 0.000 0.301 61 T C -0.671 174.050 174.700 0.035 0.000 1.001 61 T CA 0.549 62.598 62.100 -0.084 0.000 1.147 61 T CB -0.275 68.653 68.868 0.099 0.000 0.931 61 T HN 0.353 nan 8.240 nan 0.000 0.541 62 Y N 2.826 123.048 120.300 -0.130 0.000 2.399 62 Y HA 0.352 5.033 4.550 0.217 0.000 0.327 62 Y C -1.515 174.360 175.900 -0.042 0.000 1.111 62 Y CA -1.744 56.302 58.100 -0.089 0.000 1.047 62 Y CB 1.541 39.926 38.460 -0.125 0.000 1.259 62 Y HN 0.509 nan 8.280 nan 0.000 0.434 63 D N 5.011 125.140 120.400 -0.452 0.000 2.441 63 D HA 0.225 4.995 4.640 0.218 0.000 0.231 63 D C 1.044 176.909 176.300 -0.726 0.000 1.073 63 D CA -0.199 53.546 54.000 -0.425 0.000 0.850 63 D CB 1.587 42.268 40.800 -0.199 0.000 1.062 63 D HN 0.495 nan 8.370 nan 0.000 0.524 64 V N 2.167 121.678 119.914 -0.672 0.000 2.828 64 V HA -0.174 4.077 4.120 0.218 0.000 0.260 64 V C 1.763 177.689 176.094 -0.280 0.000 1.101 64 V CA 2.110 64.095 62.300 -0.525 0.000 1.123 64 V CB -1.688 30.004 31.823 -0.219 0.000 0.704 64 V HN 0.670 nan 8.190 nan 0.000 0.493 65 T N -0.658 113.763 114.554 -0.222 0.000 3.148 65 T HA 0.168 4.649 4.350 0.218 0.000 0.253 65 T C 0.719 175.349 174.700 -0.116 0.000 1.134 65 T CA 0.488 62.507 62.100 -0.135 0.000 1.051 65 T CB -0.769 68.043 68.868 -0.094 0.000 0.959 65 T HN 0.890 nan 8.240 nan 0.000 0.525 66 V N -0.583 119.247 119.914 -0.141 0.000 3.051 66 V HA 0.488 4.739 4.120 0.218 0.000 0.306 66 V C -2.468 173.598 176.094 -0.045 0.000 1.083 66 V CA -2.335 59.918 62.300 -0.077 0.000 1.104 66 V CB -0.228 31.562 31.823 -0.055 0.000 1.027 66 V HN 0.039 nan 8.190 nan 0.000 0.483 67 P HA 0.202 nan 4.420 nan 0.000 0.270 67 P C 1.002 178.305 177.300 0.005 0.000 1.223 67 P CA -0.244 62.845 63.100 -0.018 0.000 0.785 67 P CB 0.578 32.270 31.700 -0.015 0.000 0.923 68 V N 1.407 121.320 119.914 -0.001 0.000 2.392 68 V HA -0.300 3.950 4.120 0.218 0.000 0.249 68 V C 2.334 178.442 176.094 0.024 0.000 1.059 68 V CA 2.624 64.933 62.300 0.015 0.000 1.051 68 V CB -1.602 30.220 31.823 -0.003 0.000 0.658 68 V HN 0.695 nan 8.190 nan 0.000 0.455 69 A N -0.441 122.385 122.820 0.011 0.000 1.940 69 A HA -0.259 4.192 4.320 0.218 0.000 0.219 69 A C 2.166 179.767 177.584 0.029 0.000 1.176 69 A CA 2.052 54.096 52.037 0.011 0.000 0.631 69 A CB -0.468 18.532 19.000 0.000 0.000 0.814 69 A HN 0.521 nan 8.150 nan 0.000 0.446 70 E N -0.012 120.210 120.200 0.037 0.000 2.072 70 E HA -0.074 4.407 4.350 0.218 0.000 0.191 70 E C 2.346 178.998 176.600 0.088 0.000 0.985 70 E CA 1.402 57.834 56.400 0.055 0.000 0.801 70 E CB -0.227 29.504 29.700 0.053 0.000 0.750 70 E HN 0.529 nan 8.360 nan 0.000 0.452 71 S N 0.063 115.834 115.700 0.119 0.000 2.383 71 S HA -0.097 4.504 4.470 0.218 0.000 0.227 71 S C 1.698 176.331 174.600 0.055 0.000 1.026 71 S CA 0.952 59.232 58.200 0.135 0.000 0.981 71 S CB -0.098 63.212 63.200 0.183 0.000 0.818 71 S HN 0.197 nan 8.310 nan 0.000 0.472 72 K N 1.112 121.562 120.400 0.083 0.000 2.097 72 K HA -0.062 4.389 4.320 0.218 0.000 0.205 72 K C 2.213 178.899 176.600 0.143 0.000 1.050 72 K CA 0.926 57.301 56.287 0.147 0.000 0.938 72 K CB -0.088 32.455 32.500 0.071 0.000 0.718 72 K HN 0.208 nan 8.250 nan 0.000 0.442 73 K N 0.961 121.401 120.400 0.068 0.000 2.026 73 K HA -0.165 4.285 4.320 0.218 0.000 0.208 73 K C 2.141 178.740 176.600 -0.001 0.000 1.048 73 K CA 1.060 57.373 56.287 0.043 0.000 0.929 73 K CB -0.091 32.426 32.500 0.028 0.000 0.713 73 K HN -0.008 nan 8.250 nan 0.000 0.439 74 L N 1.491 122.686 121.223 -0.047 0.000 2.027 74 L HA -0.113 4.358 4.340 0.218 0.000 0.206 74 L C 1.921 178.647 176.870 -0.240 0.000 1.074 74 L CA 1.501 56.246 54.840 -0.157 0.000 0.745 74 L CB -0.407 41.527 42.059 -0.208 0.000 0.898 74 L HN 0.228 nan 8.230 nan 0.000 0.433 75 L N -0.355 120.738 121.223 -0.218 0.000 2.083 75 L HA -0.250 4.220 4.340 0.218 0.000 0.209 75 L C 2.662 179.334 176.870 -0.329 0.000 1.083 75 L CA 1.720 56.374 54.840 -0.311 0.000 0.752 75 L CB -0.632 41.249 42.059 -0.296 0.000 0.899 75 L HN 0.383 nan 8.230 nan 0.000 0.433 76 K N 0.858 121.192 120.400 -0.109 0.000 2.063 76 K HA -0.265 4.185 4.320 0.218 0.000 0.208 76 K C 2.226 178.819 176.600 -0.011 0.000 1.048 76 K CA 1.668 57.983 56.287 0.047 0.000 0.928 76 K CB -0.010 32.623 32.500 0.222 0.000 0.713 76 K HN 0.102 nan 8.250 nan 0.000 0.442 77 K N 0.638 120.999 120.400 -0.064 0.000 2.057 77 K HA -0.128 4.323 4.320 0.218 0.000 0.207 77 K C 2.034 178.560 176.600 -0.123 0.000 1.049 77 K CA 1.575 57.816 56.287 -0.076 0.000 0.931 77 K CB -0.085 32.354 32.500 -0.103 0.000 0.714 77 K HN 0.177 nan 8.250 nan 0.000 0.440 78 I N -0.009 120.420 120.570 -0.235 0.000 2.252 78 I HA -0.227 4.074 4.170 0.218 0.000 0.245 78 I C 1.823 177.783 176.117 -0.261 0.000 1.102 78 I CA 1.091 62.212 61.300 -0.299 0.000 1.385 78 I CB -0.191 37.535 38.000 -0.458 0.000 1.064 78 I HN 0.092 nan 8.210 nan 0.000 0.414 79 F N 1.035 120.796 119.950 -0.316 0.000 2.365 79 F HA -0.203 4.455 4.527 0.218 0.000 0.300 79 F C 2.066 177.803 175.800 -0.104 0.000 1.090 79 F CA 1.270 59.125 58.000 -0.243 0.000 1.408 79 F CB -0.330 38.431 39.000 -0.398 0.000 1.060 79 F HN 0.092 nan 8.300 nan 0.000 0.534 80 D N -0.698 119.745 120.400 0.071 0.000 2.183 80 D HA -0.112 4.659 4.640 0.218 0.000 0.203 80 D C 2.193 178.511 176.300 0.029 0.000 0.969 80 D CA 0.916 54.952 54.000 0.060 0.000 0.842 80 D CB -0.093 40.732 40.800 0.042 0.000 0.957 80 D HN 0.219 nan 8.370 nan 0.000 0.484 81 Q N -0.422 119.373 119.800 -0.008 0.000 2.204 81 Q HA 0.134 4.605 4.340 0.218 0.000 0.198 81 Q C 2.273 178.261 176.000 -0.019 0.000 0.946 81 Q CA 0.390 56.187 55.803 -0.009 0.000 0.859 81 Q CB 0.397 29.128 28.738 -0.012 0.000 0.946 81 Q HN 0.354 nan 8.270 nan 0.000 0.474 82 L N -0.261 120.927 121.223 -0.059 0.000 2.463 82 L HA 0.050 4.521 4.340 0.218 0.000 0.219 82 L C 0.867 177.727 176.870 -0.017 0.000 1.088 82 L CA 0.195 54.995 54.840 -0.066 0.000 0.849 82 L CB 0.099 42.063 42.059 -0.159 0.000 1.012 82 L HN 0.046 nan 8.230 nan 0.000 0.468 83 K N -0.696 119.722 120.400 0.030 0.000 4.378 83 K HA -0.200 4.251 4.320 0.218 0.000 0.416 83 K C 0.715 177.433 176.600 0.197 0.000 0.469 83 K CA 2.133 58.491 56.287 0.117 0.000 1.807 83 K CB -1.717 30.834 32.500 0.084 0.000 0.965 83 K HN 0.560 nan 8.250 nan 0.000 0.530 84 T N -1.636 112.978 114.554 0.101 0.000 2.903 84 T HA 0.715 5.195 4.350 0.218 0.000 0.299 84 T C -0.449 174.249 174.700 -0.004 0.000 1.093 84 T CA -0.717 61.482 62.100 0.165 0.000 1.002 84 T CB 2.951 71.911 68.868 0.153 0.000 1.127 84 T HN -0.048 nan 8.240 nan 0.000 0.488 85 V N 2.295 122.289 119.914 0.133 0.000 2.569 85 V HA 0.353 4.604 4.120 0.218 0.000 0.301 85 V C -0.061 176.274 176.094 0.402 0.000 1.044 85 V CA -0.680 61.670 62.300 0.083 0.000 0.874 85 V CB 1.879 33.533 31.823 -0.281 0.000 1.002 85 V HN 1.060 nan 8.190 nan 0.000 0.424 86 D N 3.506 124.035 120.400 0.215 0.000 2.201 86 D HA 0.211 4.982 4.640 0.218 0.000 0.209 86 D C 0.275 176.648 176.300 0.121 0.000 0.961 86 D CA 1.382 55.448 54.000 0.110 0.000 0.861 86 D CB 1.068 41.904 40.800 0.060 0.000 0.997 86 D HN 0.401 nan 8.370 nan 0.000 0.486 87 I N 0.629 121.347 120.570 0.247 0.000 2.686 87 I HA 0.239 4.540 4.170 0.218 0.000 0.295 87 I C -1.329 174.974 176.117 0.310 0.000 1.114 87 I CA -1.026 60.434 61.300 0.267 0.000 1.038 87 I CB 3.112 41.206 38.000 0.157 0.000 1.238 87 I HN -0.221 nan 8.210 nan 0.000 0.420 88 L N 6.960 128.381 121.223 0.329 0.000 2.356 88 L HA 0.670 5.140 4.340 0.218 0.000 0.277 88 L C -1.343 175.566 176.870 0.065 0.000 0.996 88 L CA -0.079 54.857 54.840 0.160 0.000 0.822 88 L CB 1.398 43.528 42.059 0.119 0.000 1.256 88 L HN 0.430 nan 8.230 nan 0.000 0.413 89 I N 5.124 125.678 120.570 -0.026 0.000 2.382 89 I HA 0.371 4.671 4.170 0.218 0.000 0.286 89 I C -0.512 175.583 176.117 -0.037 0.000 1.002 89 I CA -0.515 60.697 61.300 -0.146 0.000 1.135 89 I CB 1.225 38.853 38.000 -0.619 0.000 1.288 89 I HN 0.556 nan 8.210 nan 0.000 0.448 90 N N 5.620 124.351 118.700 0.052 0.000 2.500 90 N HA 0.266 5.137 4.740 0.218 0.000 0.236 90 N C 0.592 176.214 175.510 0.187 0.000 1.022 90 N CA 0.003 53.135 53.050 0.135 0.000 0.935 90 N CB 1.867 40.430 38.487 0.126 0.000 1.147 90 N HN 0.871 nan 8.380 nan 0.000 0.512 91 G N 0.008 108.986 108.800 0.297 0.000 3.735 91 G HA2 0.287 4.378 3.960 0.218 0.000 0.283 91 G HA3 0.287 4.378 3.960 0.218 0.000 0.283 91 G C 0.400 175.464 174.900 0.274 0.000 1.007 91 G CA -0.171 45.146 45.100 0.362 0.000 0.821 91 G HN 0.585 nan 8.290 nan 0.000 0.505 92 A N 0.077 123.020 122.820 0.204 0.000 2.425 92 A HA 0.752 5.203 4.320 0.218 0.000 0.249 92 A C 0.649 178.308 177.584 0.125 0.000 1.084 92 A CA 0.543 52.666 52.037 0.143 0.000 0.781 92 A CB 0.579 19.638 19.000 0.099 0.000 1.019 92 A HN 1.202 nan 8.150 nan 0.000 0.490 93 G N -0.357 108.512 108.800 0.115 0.000 2.579 93 G HA2 0.524 4.614 3.960 0.218 0.000 0.292 93 G HA3 0.524 4.614 3.960 0.218 0.000 0.292 93 G C -1.500 173.476 174.900 0.127 0.000 1.484 93 G CA -0.289 44.887 45.100 0.127 0.000 0.813 93 G HN 1.212 nan 8.290 nan 0.000 0.515 94 I N 0.172 120.838 120.570 0.159 0.000 2.752 94 I HA 0.703 5.003 4.170 0.218 0.000 0.295 94 I C -1.720 174.496 176.117 0.165 0.000 1.219 94 I CA -1.240 60.136 61.300 0.126 0.000 1.030 94 I CB 2.229 40.287 38.000 0.095 0.000 1.259 94 I HN 0.529 nan 8.210 nan 0.000 0.423 95 L N 6.809 128.033 121.223 0.002 0.000 2.388 95 L HA 0.584 5.055 4.340 0.218 0.000 0.267 95 L C -1.878 174.938 176.870 -0.089 0.000 0.995 95 L CA -0.057 54.653 54.840 -0.218 0.000 0.864 95 L CB 0.787 42.423 42.059 -0.705 0.000 1.216 95 L HN 0.587 nan 8.230 nan 0.000 0.430 96 D N 2.529 122.931 120.400 0.003 0.000 2.266 96 D HA 0.072 4.843 4.640 0.218 0.000 0.218 96 D C -0.340 176.025 176.300 0.109 0.000 1.311 96 D CA -0.299 53.725 54.000 0.040 0.000 0.918 96 D CB 1.125 41.958 40.800 0.055 0.000 1.530 96 D HN 0.372 nan 8.370 nan 0.000 0.514 97 D N 0.521 121.001 120.400 0.133 0.000 2.371 97 D HA 0.025 4.796 4.640 0.218 0.000 0.234 97 D C 1.227 177.754 176.300 0.379 0.000 1.049 97 D CA 0.511 54.665 54.000 0.255 0.000 0.907 97 D CB 0.042 41.024 40.800 0.304 0.000 0.891 97 D HN 0.581 nan 8.370 nan 0.000 0.531 98 H N -0.658 118.498 119.070 0.144 0.000 2.551 98 H HA 0.183 4.869 4.556 0.218 0.000 0.266 98 H C 0.313 175.702 175.328 0.101 0.000 0.964 98 H CA 0.220 56.334 56.048 0.110 0.000 1.180 98 H CB 0.694 30.500 29.762 0.073 0.000 1.408 98 H HN 0.064 nan 8.280 nan 0.000 0.563 99 Q N 1.214 121.150 119.800 0.226 0.000 2.706 99 Q HA 0.168 4.638 4.340 0.218 0.000 0.250 99 Q C 0.610 176.695 176.000 0.140 0.000 1.120 99 Q CA -0.271 55.622 55.803 0.150 0.000 0.972 99 Q CB 1.222 30.030 28.738 0.117 0.000 1.173 99 Q HN 0.445 nan 8.270 nan 0.000 0.522 100 I N 0.204 120.864 120.570 0.150 0.000 2.099 100 I HA -0.332 3.969 4.170 0.218 0.000 0.239 100 I C 1.762 177.935 176.117 0.093 0.000 1.066 100 I CA 1.458 62.839 61.300 0.135 0.000 1.324 100 I CB 0.127 38.219 38.000 0.154 0.000 1.037 100 I HN 0.479 nan 8.210 nan 0.000 0.401 101 E N 0.400 120.646 120.200 0.075 0.000 2.058 101 E HA -0.261 4.220 4.350 0.218 0.000 0.194 101 E C 2.239 178.865 176.600 0.043 0.000 0.997 101 E CA 1.295 57.725 56.400 0.050 0.000 0.801 101 E CB -0.162 29.560 29.700 0.037 0.000 0.746 101 E HN 0.226 nan 8.360 nan 0.000 0.450 102 R N -0.189 120.341 120.500 0.050 0.000 2.096 102 R HA -0.112 4.359 4.340 0.218 0.000 0.235 102 R C 2.106 178.438 176.300 0.054 0.000 1.127 102 R CA 1.789 57.915 56.100 0.043 0.000 0.968 102 R CB -0.328 30.001 30.300 0.048 0.000 0.861 102 R HN 0.114 nan 8.270 nan 0.000 0.440 103 T N 0.764 115.364 114.554 0.077 0.000 2.708 103 T HA -0.105 4.376 4.350 0.218 0.000 0.266 103 T C 1.707 176.451 174.700 0.074 0.000 1.037 103 T CA 1.639 63.794 62.100 0.092 0.000 1.146 103 T CB -0.101 68.838 68.868 0.119 0.000 0.865 103 T HN 0.201 nan 8.240 nan 0.000 0.435 104 I N 1.053 121.665 120.570 0.071 0.000 2.315 104 I HA -0.110 4.191 4.170 0.218 0.000 0.248 104 I C 2.867 179.018 176.117 0.056 0.000 1.117 104 I CA 0.918 62.272 61.300 0.090 0.000 1.404 104 I CB -0.436 37.617 38.000 0.088 0.000 1.071 104 I HN 0.178 nan 8.210 nan 0.000 0.419 105 A N 0.941 123.770 122.820 0.014 0.000 1.933 105 A HA -0.133 4.317 4.320 0.218 0.000 0.218 105 A C 2.273 179.841 177.584 -0.026 0.000 1.175 105 A CA 1.490 53.510 52.037 -0.029 0.000 0.628 105 A CB -0.593 18.389 19.000 -0.029 0.000 0.814 105 A HN 0.375 nan 8.150 nan 0.000 0.444 106 I N -0.623 119.951 120.570 0.006 0.000 2.339 106 I HA -0.122 4.179 4.170 0.218 0.000 0.245 106 I C 1.896 178.033 176.117 0.034 0.000 1.096 106 I CA 0.765 62.072 61.300 0.010 0.000 1.408 106 I CB -0.281 37.735 38.000 0.027 0.000 1.092 106 I HN 0.229 nan 8.210 nan 0.000 0.423 107 N N 0.148 118.880 118.700 0.053 0.000 2.270 107 N HA -0.112 4.758 4.740 0.218 0.000 0.181 107 N C 1.407 176.979 175.510 0.103 0.000 1.016 107 N CA 1.269 54.347 53.050 0.046 0.000 0.870 107 N CB 0.031 38.506 38.487 -0.020 0.000 0.979 107 N HN 0.243 nan 8.380 nan 0.000 0.431 108 F N 1.056 120.949 119.950 -0.094 0.000 2.534 108 F HA 0.185 4.840 4.527 0.213 0.000 0.274 108 F C 2.030 177.734 175.800 -0.160 0.000 0.917 108 F CA 0.673 58.595 58.000 -0.130 0.000 1.145 108 F CB -0.750 38.178 39.000 -0.120 0.000 1.145 108 F HN -0.182 nan 8.300 nan 0.000 0.746 109 T N 0.626 115.002 114.554 -0.298 0.000 2.665 109 T HA -0.125 4.356 4.350 0.218 0.000 0.268 109 T C 2.103 176.660 174.700 -0.239 0.000 1.035 109 T CA 1.762 63.609 62.100 -0.422 0.000 1.151 109 T CB -1.246 67.439 68.868 -0.305 0.000 0.862 109 T HN 0.422 nan 8.240 nan 0.000 0.438 110 G N 1.092 109.817 108.800 -0.126 0.000 2.418 110 G HA2 -0.152 3.938 3.960 0.218 0.000 0.217 110 G HA3 -0.152 3.938 3.960 0.218 0.000 0.217 110 G C 1.538 176.413 174.900 -0.041 0.000 1.158 110 G CA 0.732 45.783 45.100 -0.081 0.000 0.771 110 G HN 0.486 nan 8.290 nan 0.000 0.545 111 L N 0.400 121.608 121.223 -0.025 0.000 2.056 111 L HA -0.030 4.441 4.340 0.218 0.000 0.207 111 L C 2.873 179.713 176.870 -0.050 0.000 1.078 111 L CA 0.980 55.831 54.840 0.018 0.000 0.749 111 L CB -0.140 41.956 42.059 0.060 0.000 0.901 111 L HN 0.099 nan 8.230 nan 0.000 0.433 112 V N 0.346 120.110 119.914 -0.249 0.000 2.358 112 V HA -0.253 3.998 4.120 0.218 0.000 0.246 112 V C 2.273 178.272 176.094 -0.158 0.000 1.047 112 V CA 1.883 63.911 62.300 -0.452 0.000 1.035 112 V CB -0.818 30.568 31.823 -0.729 0.000 0.658 112 V HN 0.511 nan 8.190 nan 0.000 0.452 113 N N 0.041 118.666 118.700 -0.125 0.000 2.142 113 N HA -0.118 4.753 4.740 0.218 0.000 0.186 113 N C 1.940 177.468 175.510 0.029 0.000 1.023 113 N CA 1.872 54.894 53.050 -0.047 0.000 0.852 113 N CB -0.569 37.884 38.487 -0.057 0.000 0.998 113 N HN 0.434 nan 8.380 nan 0.000 0.424 114 T N 0.109 114.702 114.554 0.064 0.000 2.746 114 T HA -0.080 4.401 4.350 0.218 0.000 0.267 114 T C 1.867 176.614 174.700 0.079 0.000 1.039 114 T CA 1.501 63.666 62.100 0.109 0.000 1.142 114 T CB -0.492 68.472 68.868 0.161 0.000 0.866 114 T HN 0.281 nan 8.240 nan 0.000 0.444 115 T N 1.775 116.396 114.554 0.111 0.000 2.746 115 T HA -0.102 4.378 4.350 0.218 0.000 0.267 115 T C 2.288 177.072 174.700 0.140 0.000 1.039 115 T CA 1.575 63.773 62.100 0.162 0.000 1.142 115 T CB -0.639 68.424 68.868 0.324 0.000 0.866 115 T HN 0.391 nan 8.240 nan 0.000 0.444 116 T N 1.861 116.489 114.554 0.124 0.000 2.788 116 T HA -0.005 4.476 4.350 0.218 0.000 0.268 116 T C 2.346 177.075 174.700 0.050 0.000 1.044 116 T CA 1.081 63.235 62.100 0.090 0.000 1.139 116 T CB -0.445 68.457 68.868 0.056 0.000 0.867 116 T HN 0.424 nan 8.240 nan 0.000 0.454 117 A N 1.045 123.895 122.820 0.050 0.000 1.873 117 A HA 0.056 4.507 4.320 0.218 0.000 0.215 117 A C 2.270 179.910 177.584 0.094 0.000 1.186 117 A CA 1.079 53.150 52.037 0.057 0.000 0.616 117 A CB -0.766 18.279 19.000 0.073 0.000 0.823 117 A HN 0.510 nan 8.150 nan 0.000 0.442 118 I N -0.395 120.202 120.570 0.046 0.000 2.493 118 I HA -0.140 4.160 4.170 0.218 0.000 0.254 118 I C 1.783 177.893 176.117 -0.011 0.000 1.160 118 I CA 0.552 61.835 61.300 -0.029 0.000 1.445 118 I CB 0.043 37.843 38.000 -0.333 0.000 1.086 118 I HN 0.192 nan 8.210 nan 0.000 0.433 119 L N 0.333 121.586 121.223 0.050 0.000 2.353 119 L HA -0.239 4.231 4.340 0.218 0.000 0.220 119 L C 1.826 178.697 176.870 0.002 0.000 1.133 119 L CA 1.652 56.551 54.840 0.099 0.000 0.798 119 L CB -1.353 40.763 42.059 0.095 0.000 0.922 119 L HN 0.304 nan 8.230 nan 0.000 0.445 120 D N -0.585 119.735 120.400 -0.134 0.000 2.219 120 D HA -0.172 4.598 4.640 0.218 0.000 0.205 120 D C 1.838 177.809 176.300 -0.549 0.000 0.970 120 D CA 1.120 54.888 54.000 -0.386 0.000 0.851 120 D CB 0.116 40.546 40.800 -0.618 0.000 0.943 120 D HN 0.315 nan 8.370 nan 0.000 0.488 121 F N -2.262 117.499 119.950 -0.315 0.000 2.678 121 F HA 0.178 4.835 4.527 0.218 0.000 0.291 121 F C 1.478 177.208 175.800 -0.116 0.000 1.123 121 F CA -0.302 57.422 58.000 -0.460 0.000 1.395 121 F CB -0.041 38.200 39.000 -1.264 0.000 1.121 121 F HN 0.007 nan 8.300 nan 0.000 0.592 122 W N 0.170 121.477 121.300 0.013 0.000 2.907 122 W HA 0.191 4.980 4.660 0.216 0.000 0.271 122 W C 0.455 176.982 176.519 0.014 0.000 1.253 122 W CA -0.253 57.118 57.345 0.043 0.000 1.501 122 W CB -0.527 28.990 29.460 0.095 0.000 1.047 122 W HN -0.271 nan 8.180 nan 0.000 0.610 123 D N 1.935 122.459 120.400 0.208 0.000 2.502 123 D HA -0.087 4.683 4.640 0.218 0.000 0.249 123 D C 1.465 177.805 176.300 0.066 0.000 1.188 123 D CA 0.621 54.683 54.000 0.104 0.000 0.890 123 D CB 1.018 41.845 40.800 0.045 0.000 1.140 123 D HN 0.233 nan 8.370 nan 0.000 0.505 124 K N 3.540 123.969 120.400 0.048 0.000 2.209 124 K HA -0.126 4.325 4.320 0.218 0.000 0.204 124 K C 1.608 178.216 176.600 0.015 0.000 1.048 124 K CA 0.938 57.241 56.287 0.026 0.000 0.940 124 K CB 0.072 32.578 32.500 0.010 0.000 0.729 124 K HN 0.234 nan 8.250 nan 0.000 0.451 125 R N 0.894 121.401 120.500 0.012 0.000 2.189 125 R HA 0.025 4.495 4.340 0.218 0.000 0.223 125 R C 1.181 177.478 176.300 -0.004 0.000 1.092 125 R CA 1.175 57.276 56.100 0.002 0.000 0.989 125 R CB -0.026 30.274 30.300 0.001 0.000 0.876 125 R HN 0.214 nan 8.270 nan 0.000 0.457 126 K N -0.587 119.809 120.400 -0.005 0.000 2.437 126 K HA 0.144 4.595 4.320 0.218 0.000 0.205 126 K C 0.442 177.036 176.600 -0.011 0.000 1.026 126 K CA 0.385 56.660 56.287 -0.021 0.000 1.153 126 K CB 1.283 33.755 32.500 -0.047 0.000 0.863 126 K HN 0.299 nan 8.250 nan 0.000 0.502 127 G N 0.971 109.773 108.800 0.004 0.000 2.159 127 G HA2 -0.251 3.839 3.960 0.218 0.000 0.256 127 G HA3 -0.251 3.839 3.960 0.218 0.000 0.256 127 G C 0.433 175.351 174.900 0.031 0.000 0.977 127 G CA -0.129 44.978 45.100 0.013 0.000 0.652 127 G HN 0.493 nan 8.290 nan 0.000 0.531 128 G N 0.071 108.898 108.800 0.045 0.000 2.606 128 G HA2 0.551 4.641 3.960 0.218 0.000 0.252 128 G HA3 0.551 4.641 3.960 0.218 0.000 0.252 128 G C -0.432 174.515 174.900 0.079 0.000 1.206 128 G CA -0.151 45.005 45.100 0.093 0.000 0.861 128 G HN 0.182 nan 8.290 nan 0.000 0.561 129 P HA 0.178 nan 4.420 nan 0.000 0.255 129 P C 1.002 178.250 177.300 -0.087 0.000 1.248 129 P CA 0.953 64.063 63.100 0.017 0.000 0.807 129 P CB 0.219 31.948 31.700 0.047 0.000 1.150 130 G N -0.870 107.869 108.800 -0.102 0.000 2.698 130 G HA2 0.247 4.338 3.960 0.218 0.000 0.225 130 G HA3 0.247 4.338 3.960 0.218 0.000 0.225 130 G C -0.273 174.162 174.900 -0.775 0.000 1.345 130 G CA -0.599 44.361 45.100 -0.233 0.000 0.871 130 G HN 0.629 nan 8.290 nan 0.000 0.540 131 G N -1.927 106.374 108.800 -0.832 0.000 2.428 131 G HA2 0.656 4.746 3.960 0.218 0.000 0.304 131 G HA3 0.656 4.746 3.960 0.218 0.000 0.304 131 G C -1.535 172.927 174.900 -0.729 0.000 1.303 131 G CA -0.179 44.026 45.100 -1.492 0.000 0.825 131 G HN 1.328 nan 8.290 nan 0.000 0.484 132 I N 0.464 120.678 120.570 -0.593 0.000 2.498 132 I HA 0.514 4.815 4.170 0.218 0.000 0.290 132 I C -0.673 175.468 176.117 0.039 0.000 1.032 132 I CA -0.727 60.484 61.300 -0.147 0.000 1.073 132 I CB 2.256 40.236 38.000 -0.033 0.000 1.251 132 I HN 0.242 nan 8.210 nan 0.000 0.426 133 I N 5.005 125.556 120.570 -0.032 0.000 2.436 133 I HA 0.565 4.866 4.170 0.218 0.000 0.289 133 I C -0.149 175.758 176.117 -0.351 0.000 1.010 133 I CA -0.632 60.653 61.300 -0.025 0.000 1.098 133 I CB 2.027 40.073 38.000 0.076 0.000 1.266 133 I HN 0.603 nan 8.210 nan 0.000 0.434 134 A N 6.018 128.666 122.820 -0.287 0.000 2.267 134 A HA 0.581 5.032 4.320 0.218 0.000 0.315 134 A C -0.715 176.808 177.584 -0.102 0.000 1.297 134 A CA -0.659 51.144 52.037 -0.390 0.000 0.865 134 A CB 0.274 19.217 19.000 -0.094 0.000 1.165 134 A HN 0.668 nan 8.150 nan 0.000 0.513 135 N N 2.139 120.796 118.700 -0.072 0.000 2.425 135 N HA 0.362 5.232 4.740 0.218 0.000 0.268 135 N C -0.675 174.865 175.510 0.051 0.000 0.991 135 N CA -0.154 52.915 53.050 0.032 0.000 0.931 135 N CB 1.443 39.965 38.487 0.059 0.000 1.130 135 N HN 0.596 nan 8.380 nan 0.000 0.493 136 I N 2.435 123.062 120.570 0.095 0.000 2.322 136 I HA 0.150 4.450 4.170 0.218 0.000 0.292 136 I C 0.671 176.827 176.117 0.065 0.000 1.060 136 I CA -0.336 61.025 61.300 0.101 0.000 1.309 136 I CB 0.130 38.276 38.000 0.242 0.000 1.415 136 I HN 0.430 nan 8.210 nan 0.000 0.492 137 C N 3.330 122.639 119.300 0.014 0.000 2.369 137 C HA 0.683 5.274 4.460 0.218 0.000 0.070 137 C C 0.701 175.642 174.990 -0.081 0.000 2.339 137 C CA -0.177 58.813 59.018 -0.046 0.000 1.698 137 C CB 1.128 28.829 27.740 -0.066 0.000 2.625 137 C HN 0.794 nan 8.230 nan 0.000 0.323 138 S N -1.087 114.505 115.700 -0.180 0.000 2.680 138 S HA 0.216 4.817 4.470 0.218 0.000 0.284 138 S C 0.055 174.369 174.600 -0.476 0.000 1.055 138 S CA 0.129 58.208 58.200 -0.203 0.000 0.849 138 S CB 0.501 63.638 63.200 -0.106 0.000 1.068 138 S HN 1.211 nan 8.310 nan 0.000 0.453 139 V N 1.541 121.189 119.914 -0.442 0.000 2.867 139 V HA 0.024 4.275 4.120 0.218 0.000 0.260 139 V C 2.301 178.113 176.094 -0.470 0.000 1.099 139 V CA 2.305 64.184 62.300 -0.702 0.000 1.122 139 V CB -2.101 29.604 31.823 -0.197 0.000 0.708 139 V HN 1.147 nan 8.190 nan 0.000 0.490 140 T N -1.931 112.480 114.554 -0.239 0.000 3.051 140 T HA 0.067 4.547 4.350 0.218 0.000 0.269 140 T C 1.788 176.412 174.700 -0.125 0.000 1.127 140 T CA 1.145 63.188 62.100 -0.096 0.000 1.107 140 T CB -0.463 68.419 68.868 0.024 0.000 0.898 140 T HN 0.616 nan 8.240 nan 0.000 0.517 141 G N -0.126 108.516 108.800 -0.264 0.000 2.572 141 G HA2 0.161 4.252 3.960 0.218 0.000 0.216 141 G HA3 0.161 4.252 3.960 0.218 0.000 0.216 141 G C 0.899 175.920 174.900 0.202 0.000 1.133 141 G CA 0.057 45.084 45.100 -0.122 0.000 0.791 141 G HN 0.494 nan 8.290 nan 0.000 0.538 142 F N 0.787 120.833 119.950 0.159 0.000 2.188 142 F HA 0.279 4.936 4.527 0.217 0.000 0.289 142 F C 0.565 176.437 175.800 0.121 0.000 1.082 142 F CA -0.481 57.660 58.000 0.235 0.000 1.282 142 F CB -0.684 38.431 39.000 0.191 0.000 1.060 142 F HN -0.027 nan 8.300 nan 0.000 0.493 143 N N -0.769 118.089 118.700 0.265 0.000 2.480 143 N HA 0.549 5.420 4.740 0.218 0.000 0.289 143 N C -0.858 174.711 175.510 0.098 0.000 1.073 143 N CA -0.295 52.845 53.050 0.150 0.000 0.885 143 N CB 2.014 40.584 38.487 0.139 0.000 1.421 143 N HN 0.132 nan 8.380 nan 0.000 0.503 144 A N 1.807 124.677 122.820 0.085 0.000 2.406 144 A HA 0.372 4.823 4.320 0.218 0.000 0.243 144 A C 0.019 177.659 177.584 0.094 0.000 1.082 144 A CA -0.057 52.025 52.037 0.074 0.000 0.786 144 A CB 0.072 19.110 19.000 0.064 0.000 1.029 144 A HN 0.747 nan 8.150 nan 0.000 0.495 145 I N 2.815 123.421 120.570 0.060 0.000 2.310 145 I HA 0.128 4.429 4.170 0.218 0.000 0.287 145 I C 1.452 177.557 176.117 -0.019 0.000 1.073 145 I CA -0.336 60.958 61.300 -0.012 0.000 1.216 145 I CB 0.520 38.508 38.000 -0.020 0.000 1.415 145 I HN 0.934 nan 8.210 nan 0.000 0.480 146 H N 4.384 123.486 119.070 0.054 0.000 2.518 146 H HA -0.178 4.508 4.556 0.218 0.000 0.292 146 H C 1.011 176.397 175.328 0.096 0.000 1.068 146 H CA 0.969 57.049 56.048 0.054 0.000 1.275 146 H CB -0.152 29.640 29.762 0.049 0.000 1.375 146 H HN 0.570 nan 8.280 nan 0.000 0.563 147 Q N 1.164 120.892 119.800 -0.120 0.000 2.311 147 Q HA 0.043 4.514 4.340 0.218 0.000 0.203 147 Q C 1.101 177.185 176.000 0.140 0.000 0.954 147 Q CA 1.082 56.911 55.803 0.044 0.000 0.885 147 Q CB 0.605 29.328 28.738 -0.025 0.000 0.963 147 Q HN 0.515 nan 8.270 nan 0.000 0.471 148 V N -2.904 117.065 119.914 0.091 0.000 2.361 148 V HA 0.321 4.572 4.120 0.218 0.000 0.252 148 V C -2.252 173.897 176.094 0.091 0.000 0.986 148 V CA -1.495 60.873 62.300 0.114 0.000 1.033 148 V CB 0.721 32.563 31.823 0.033 0.000 1.282 148 V HN -0.037 nan 8.190 nan 0.000 0.514 149 P HA -0.086 nan 4.420 nan 0.000 0.218 149 P C 1.547 178.777 177.300 -0.117 0.000 1.149 149 P CA 1.243 64.291 63.100 -0.085 0.000 0.817 149 P CB 0.551 32.097 31.700 -0.256 0.000 0.785 150 V N -0.745 119.104 119.914 -0.109 0.000 2.323 150 V HA -0.234 4.016 4.120 0.218 0.000 0.244 150 V C 2.687 178.783 176.094 0.003 0.000 1.041 150 V CA 1.666 63.925 62.300 -0.070 0.000 1.025 150 V CB -1.643 30.172 31.823 -0.013 0.000 0.656 150 V HN -0.023 nan 8.190 nan 0.000 0.451 151 Y N 1.615 121.883 120.300 -0.054 0.000 2.097 151 Y HA -0.265 4.417 4.550 0.220 0.000 0.282 151 Y C 2.777 178.630 175.900 -0.079 0.000 1.152 151 Y CA 2.056 60.120 58.100 -0.061 0.000 1.136 151 Y CB -0.424 37.987 38.460 -0.082 0.000 0.975 151 Y HN 0.187 nan 8.280 nan 0.000 0.498 152 S N 0.494 116.196 115.700 0.004 0.000 2.370 152 S HA -0.248 4.352 4.470 0.218 0.000 0.226 152 S C 2.241 176.741 174.600 -0.166 0.000 1.033 152 S CA 1.201 59.347 58.200 -0.091 0.000 1.011 152 S CB -0.888 62.324 63.200 0.020 0.000 0.852 152 S HN 0.666 nan 8.310 nan 0.000 0.457 153 A N 1.737 124.475 122.820 -0.137 0.000 1.898 153 A HA -0.099 4.351 4.320 0.218 0.000 0.216 153 A C 2.373 179.822 177.584 -0.224 0.000 1.181 153 A CA 1.954 53.901 52.037 -0.150 0.000 0.620 153 A CB -0.987 17.937 19.000 -0.127 0.000 0.819 153 A HN 0.630 nan 8.150 nan 0.000 0.442 154 S N -0.416 115.145 115.700 -0.231 0.000 2.399 154 S HA -0.147 4.453 4.470 0.218 0.000 0.231 154 S C 1.820 176.205 174.600 -0.358 0.000 1.022 154 S CA 1.383 59.424 58.200 -0.264 0.000 0.983 154 S CB -0.214 62.895 63.200 -0.152 0.000 0.803 154 S HN 0.431 nan 8.310 nan 0.000 0.480 155 K N 1.726 121.894 120.400 -0.386 0.000 2.167 155 K HA 0.287 4.738 4.320 0.218 0.000 0.203 155 K C 2.475 178.922 176.600 -0.255 0.000 1.052 155 K CA 1.111 57.186 56.287 -0.353 0.000 0.956 155 K CB -1.039 31.194 32.500 -0.445 0.000 0.735 155 K HN 0.501 nan 8.250 nan 0.000 0.451 156 A N 1.556 124.248 122.820 -0.213 0.000 1.972 156 A HA -0.077 4.373 4.320 0.218 0.000 0.219 156 A C 2.386 179.851 177.584 -0.200 0.000 1.169 156 A CA 1.900 53.869 52.037 -0.114 0.000 0.635 156 A CB -0.489 18.483 19.000 -0.047 0.000 0.810 156 A HN 0.274 nan 8.150 nan 0.000 0.446 157 A N -0.514 122.075 122.820 -0.385 0.000 1.877 157 A HA -0.019 4.432 4.320 0.218 0.000 0.216 157 A C 2.180 179.502 177.584 -0.436 0.000 1.186 157 A CA 1.840 53.493 52.037 -0.640 0.000 0.620 157 A CB -0.880 17.189 19.000 -1.552 0.000 0.822 157 A HN 0.423 nan 8.150 nan 0.000 0.443 158 V N -0.488 119.231 119.914 -0.325 0.000 2.548 158 V HA -0.169 4.081 4.120 0.218 0.000 0.249 158 V C 2.492 178.574 176.094 -0.020 0.000 1.055 158 V CA 1.620 63.881 62.300 -0.065 0.000 1.065 158 V CB -0.523 31.277 31.823 -0.037 0.000 0.681 158 V HN 0.355 nan 8.190 nan 0.000 0.462 159 V N -0.089 119.762 119.914 -0.105 0.000 2.427 159 V HA -0.233 4.017 4.120 0.218 0.000 0.248 159 V C 2.676 178.626 176.094 -0.240 0.000 1.051 159 V CA 2.352 64.568 62.300 -0.141 0.000 1.048 159 V CB -0.415 31.331 31.823 -0.129 0.000 0.666 159 V HN 0.662 nan 8.190 nan 0.000 0.456 160 S N -0.486 115.093 115.700 -0.201 0.000 2.355 160 S HA -0.198 4.402 4.470 0.218 0.000 0.222 160 S C 1.987 176.556 174.600 -0.051 0.000 1.031 160 S CA 1.610 59.704 58.200 -0.175 0.000 0.993 160 S CB -0.470 62.683 63.200 -0.079 0.000 0.859 160 S HN 0.525 nan 8.310 nan 0.000 0.453 161 F N 2.527 122.420 119.950 -0.094 0.000 2.126 161 F HA -0.066 4.589 4.527 0.214 0.000 0.299 161 F C 2.395 178.176 175.800 -0.032 0.000 1.096 161 F CA 2.160 60.153 58.000 -0.011 0.000 1.255 161 F CB -1.045 38.000 39.000 0.075 0.000 0.997 161 F HN 0.220 nan 8.300 nan 0.000 0.479 162 T N 0.073 114.599 114.554 -0.047 0.000 2.746 162 T HA -0.198 4.283 4.350 0.218 0.000 0.267 162 T C 1.727 176.310 174.700 -0.195 0.000 1.039 162 T CA 1.771 63.789 62.100 -0.137 0.000 1.142 162 T CB -0.591 68.253 68.868 -0.040 0.000 0.866 162 T HN 0.405 nan 8.240 nan 0.000 0.444 163 N N 0.606 119.183 118.700 -0.205 0.000 2.166 163 N HA -0.083 4.788 4.740 0.218 0.000 0.186 163 N C 2.071 177.470 175.510 -0.185 0.000 1.019 163 N CA 1.175 54.095 53.050 -0.217 0.000 0.856 163 N CB -0.060 38.239 38.487 -0.314 0.000 0.993 163 N HN 0.210 nan 8.380 nan 0.000 0.426 164 S N 0.931 116.508 115.700 -0.204 0.000 2.368 164 S HA -0.005 4.596 4.470 0.218 0.000 0.224 164 S C 1.971 176.433 174.600 -0.230 0.000 1.029 164 S CA 0.589 58.678 58.200 -0.185 0.000 0.988 164 S CB -0.199 62.901 63.200 -0.167 0.000 0.838 164 S HN 0.240 nan 8.310 nan 0.000 0.462 165 L N 1.181 122.191 121.223 -0.355 0.000 2.013 165 L HA -0.217 4.254 4.340 0.218 0.000 0.212 165 L C 2.800 179.573 176.870 -0.162 0.000 1.073 165 L CA 1.401 56.058 54.840 -0.305 0.000 0.753 165 L CB -0.722 41.121 42.059 -0.360 0.000 0.890 165 L HN 0.350 nan 8.230 nan 0.000 0.432 166 A N -0.205 122.532 122.820 -0.139 0.000 1.940 166 A HA -0.223 4.228 4.320 0.218 0.000 0.219 166 A C 2.256 179.797 177.584 -0.072 0.000 1.176 166 A CA 1.644 53.632 52.037 -0.083 0.000 0.631 166 A CB -0.344 18.613 19.000 -0.071 0.000 0.814 166 A HN 0.345 nan 8.150 nan 0.000 0.446 167 K N -0.592 119.757 120.400 -0.084 0.000 2.288 167 K HA 0.098 4.549 4.320 0.218 0.000 0.201 167 K C 1.294 177.861 176.600 -0.055 0.000 1.048 167 K CA 0.724 56.971 56.287 -0.065 0.000 0.956 167 K CB -0.190 32.270 32.500 -0.066 0.000 0.746 167 K HN 0.476 nan 8.250 nan 0.000 0.461 168 L N 0.111 121.296 121.223 -0.064 0.000 2.558 168 L HA 0.078 4.549 4.340 0.218 0.000 0.225 168 L C 2.257 179.106 176.870 -0.035 0.000 1.128 168 L CA -0.124 54.688 54.840 -0.047 0.000 0.868 168 L CB -0.300 41.725 42.059 -0.056 0.000 1.006 168 L HN 0.088 nan 8.230 nan 0.000 0.454 169 A N 1.584 124.381 122.820 -0.038 0.000 1.903 169 A HA -0.184 4.267 4.320 0.218 0.000 0.219 169 A C -0.157 177.414 177.584 -0.022 0.000 1.191 169 A CA 1.951 53.971 52.037 -0.029 0.000 0.638 169 A CB -1.802 17.181 19.000 -0.028 0.000 0.823 169 A HN 0.284 nan 8.150 nan 0.000 0.451 170 P HA -0.076 nan 4.420 nan 0.000 0.223 170 P C 1.058 178.350 177.300 -0.013 0.000 1.144 170 P CA 0.922 64.011 63.100 -0.018 0.000 0.783 170 P CB -0.039 31.651 31.700 -0.018 0.000 0.771 171 I N -1.666 118.896 120.570 -0.012 0.000 2.810 171 I HA -0.060 4.241 4.170 0.218 0.000 0.262 171 I C 2.106 178.223 176.117 0.000 0.000 1.131 171 I CA 1.533 62.829 61.300 -0.006 0.000 1.453 171 I CB -0.621 37.375 38.000 -0.006 0.000 1.161 171 I HN 0.002 nan 8.210 nan 0.000 0.444 172 T N -2.539 112.017 114.554 0.003 0.000 3.051 172 T HA 0.241 4.721 4.350 0.218 0.000 0.255 172 T C 1.697 176.407 174.700 0.018 0.000 1.085 172 T CA 0.657 62.769 62.100 0.020 0.000 1.109 172 T CB 0.515 69.402 68.868 0.033 0.000 0.921 172 T HN 0.449 nan 8.240 nan 0.000 0.488 173 G N 0.764 109.560 108.800 -0.007 0.000 2.179 173 G HA2 -0.220 3.871 3.960 0.218 0.000 0.260 173 G HA3 -0.220 3.871 3.960 0.218 0.000 0.260 173 G C 0.058 174.922 174.900 -0.061 0.000 0.977 173 G CA 0.047 45.128 45.100 -0.031 0.000 0.641 173 G HN 0.762 nan 8.290 nan 0.000 0.533 174 V N 2.704 122.603 119.914 -0.025 0.000 2.350 174 V HA 0.605 4.855 4.120 0.218 0.000 0.276 174 V C 0.964 177.039 176.094 -0.031 0.000 1.028 174 V CA 0.107 62.389 62.300 -0.030 0.000 0.860 174 V CB 1.061 32.947 31.823 0.106 0.000 0.990 174 V HN 0.628 nan 8.190 nan 0.000 0.453 175 T N 2.415 116.937 114.554 -0.053 0.000 2.902 175 T HA 0.890 5.370 4.350 0.218 0.000 0.280 175 T C -0.153 174.528 174.700 -0.031 0.000 0.992 175 T CA -0.285 61.804 62.100 -0.019 0.000 1.015 175 T CB 2.061 70.941 68.868 0.021 0.000 1.044 175 T HN 1.168 nan 8.240 nan 0.000 0.520 176 A N 1.042 123.847 122.820 -0.023 0.000 2.608 176 A HA 0.758 5.208 4.320 0.218 0.000 0.292 176 A C -1.743 175.824 177.584 -0.028 0.000 1.066 176 A CA -1.255 50.702 52.037 -0.134 0.000 0.676 176 A CB 1.072 19.998 19.000 -0.123 0.000 1.277 176 A HN 1.348 nan 8.150 nan 0.000 0.413 177 Y N -1.228 119.096 120.300 0.040 0.000 2.624 177 Y HA 0.790 5.470 4.550 0.217 0.000 0.334 177 Y C -0.200 175.742 175.900 0.070 0.000 1.155 177 Y CA -0.756 57.367 58.100 0.039 0.000 1.046 177 Y CB 0.886 39.422 38.460 0.125 0.000 1.316 177 Y HN 1.078 nan 8.280 nan 0.000 0.457 178 S N 2.164 118.019 115.700 0.259 0.000 2.549 178 S HA 0.782 5.383 4.470 0.218 0.000 0.297 178 S C -1.089 173.682 174.600 0.284 0.000 1.115 178 S CA -0.685 57.627 58.200 0.188 0.000 1.059 178 S CB 1.463 64.722 63.200 0.097 0.000 1.046 178 S HN 0.587 nan 8.310 nan 0.000 0.506 179 I N 3.098 123.745 120.570 0.129 0.000 2.354 179 I HA 0.347 4.647 4.170 0.218 0.000 0.286 179 I C -0.570 175.548 176.117 0.002 0.000 1.007 179 I CA -0.597 60.702 61.300 -0.002 0.000 1.167 179 I CB 0.876 38.595 38.000 -0.468 0.000 1.320 179 I HN 0.724 nan 8.210 nan 0.000 0.458 180 N N 8.392 127.139 118.700 0.079 0.000 2.706 180 N HA 0.345 5.215 4.740 0.218 0.000 0.240 180 N C -2.717 172.804 175.510 0.019 0.000 1.039 180 N CA -1.239 51.814 53.050 0.005 0.000 0.888 180 N CB 1.970 40.427 38.487 -0.049 0.000 1.128 180 N HN 0.208 nan 8.380 nan 0.000 0.512 181 P HA 0.161 nan 4.420 nan 0.000 0.275 181 P C 0.608 177.927 177.300 0.032 0.000 1.228 181 P CA -0.093 63.037 63.100 0.050 0.000 0.786 181 P CB 1.000 32.751 31.700 0.084 0.000 0.927 182 G N 2.163 110.996 108.800 0.055 0.000 2.509 182 G HA2 0.361 4.452 3.960 0.218 0.000 0.269 182 G HA3 0.361 4.452 3.960 0.218 0.000 0.269 182 G C -0.313 174.618 174.900 0.051 0.000 1.416 182 G CA -0.620 44.509 45.100 0.048 0.000 1.052 182 G HN 0.380 nan 8.290 nan 0.000 0.542 183 I N 1.295 121.896 120.570 0.053 0.000 2.662 183 I HA 0.172 4.473 4.170 0.218 0.000 0.285 183 I C 0.378 176.534 176.117 0.065 0.000 1.161 183 I CA 0.493 61.828 61.300 0.058 0.000 1.415 183 I CB -0.510 37.529 38.000 0.066 0.000 1.385 183 I HN 0.194 nan 8.210 nan 0.000 0.552 184 T N 6.492 121.088 114.554 0.070 0.000 2.906 184 T HA 0.454 4.934 4.350 0.218 0.000 0.295 184 T C 0.222 174.966 174.700 0.073 0.000 1.061 184 T CA -0.909 61.234 62.100 0.071 0.000 1.000 184 T CB 1.674 70.591 68.868 0.082 0.000 1.103 184 T HN 0.322 nan 8.240 nan 0.000 0.486 185 R N 1.786 122.324 120.500 0.063 0.000 3.657 185 R HA 0.332 4.803 4.340 0.218 0.000 0.220 185 R C 1.500 177.842 176.300 0.070 0.000 1.548 185 R CA -0.086 56.051 56.100 0.061 0.000 1.465 185 R CB -0.365 29.959 30.300 0.040 0.000 1.330 185 R HN 0.878 nan 8.270 nan 0.000 0.707 186 T N -3.257 111.347 114.554 0.083 0.000 3.056 186 T HA 0.228 4.708 4.350 0.218 0.000 0.243 186 T C -1.412 173.338 174.700 0.084 0.000 0.995 186 T CA -0.304 61.844 62.100 0.080 0.000 1.091 186 T CB -0.266 68.656 68.868 0.090 0.000 0.990 186 T HN 0.121 nan 8.240 nan 0.000 0.464 187 P HA 0.216 nan 4.420 nan 0.000 0.264 187 P C 1.271 178.632 177.300 0.100 0.000 1.229 187 P CA -0.078 63.087 63.100 0.109 0.000 0.780 187 P CB 0.658 32.454 31.700 0.159 0.000 0.808 188 L N 2.960 124.225 121.223 0.071 0.000 2.058 188 L HA -0.184 4.287 4.340 0.218 0.000 0.226 188 L C 1.322 178.226 176.870 0.058 0.000 1.089 188 L CA 1.912 56.785 54.840 0.055 0.000 0.799 188 L CB -0.311 41.769 42.059 0.034 0.000 0.900 188 L HN 0.261 nan 8.230 nan 0.000 0.442 189 V N -0.051 119.894 119.914 0.050 0.000 2.588 189 V HA 0.272 4.522 4.120 0.218 0.000 0.304 189 V C -0.373 175.733 176.094 0.020 0.000 1.042 189 V CA -0.890 61.415 62.300 0.008 0.000 0.877 189 V CB 1.584 33.377 31.823 -0.049 0.000 0.996 189 V HN 0.339 nan 8.190 nan 0.000 0.425 190 H N 3.432 122.471 119.070 -0.052 0.000 2.594 190 H HA 0.639 5.326 4.556 0.218 0.000 0.304 190 H C -1.121 174.021 175.328 -0.310 0.000 1.068 190 H CA -0.320 55.637 56.048 -0.152 0.000 1.308 190 H CB 1.461 31.142 29.762 -0.136 0.000 1.409 190 H HN 0.602 nan 8.280 nan 0.000 0.460 191 T N 6.178 120.447 114.554 -0.476 0.000 3.894 191 T HA 0.129 4.610 4.350 0.218 0.000 0.196 191 T C -1.038 173.461 174.700 -0.335 0.000 0.537 191 T CA -0.666 61.144 62.100 -0.483 0.000 0.894 191 T CB -1.105 67.573 68.868 -0.316 0.000 1.332 191 T HN 0.534 nan 8.240 nan 0.000 0.505 192 F N 0.471 120.381 119.950 -0.065 0.000 2.440 192 F HA 0.725 5.384 4.527 0.219 0.000 0.328 192 F C 0.507 176.221 175.800 -0.143 0.000 1.070 192 F CA -1.429 56.507 58.000 -0.107 0.000 1.011 192 F CB 0.655 39.582 39.000 -0.121 0.000 1.226 192 F HN 0.071 nan 8.300 nan 0.000 0.491 193 N N 0.857 119.547 118.700 -0.017 0.000 2.444 193 N HA 0.214 5.085 4.740 0.218 0.000 0.271 193 N C -0.505 174.963 175.510 -0.071 0.000 1.069 193 N CA -0.312 52.560 53.050 -0.298 0.000 0.965 193 N CB 1.564 39.475 38.487 -0.961 0.000 1.092 193 N HN 0.788 nan 8.380 nan 0.000 0.476 194 S N 0.967 116.689 115.700 0.036 0.000 2.632 194 S HA 0.285 4.886 4.470 0.218 0.000 0.271 194 S C -0.211 174.581 174.600 0.321 0.000 1.260 194 S CA -0.934 57.376 58.200 0.184 0.000 1.010 194 S CB 0.904 64.204 63.200 0.167 0.000 0.965 194 S HN 0.605 nan 8.310 nan 0.000 0.534 195 W N 4.092 125.479 121.300 0.146 0.000 2.397 195 W HA 0.301 5.094 4.660 0.221 0.000 0.327 195 W C 0.448 177.049 176.519 0.137 0.000 1.421 195 W CA -0.588 56.851 57.345 0.157 0.000 1.288 195 W CB -0.676 28.851 29.460 0.113 0.000 1.312 195 W HN 0.747 nan 8.180 nan 0.000 0.559 196 L N 6.585 127.608 121.223 -0.333 0.000 3.976 196 L HA -0.416 4.055 4.340 0.218 0.000 0.418 196 L C 0.478 177.258 176.870 -0.150 0.000 1.177 196 L CA 0.982 55.559 54.840 -0.439 0.000 0.968 196 L CB -1.562 39.978 42.059 -0.865 0.000 1.933 196 L HN 0.590 nan 8.230 nan 0.000 0.976 197 D N -1.640 118.797 120.400 0.062 0.000 2.708 197 D HA -0.183 4.588 4.640 0.218 0.000 0.236 197 D C 1.285 177.620 176.300 0.059 0.000 1.146 197 D CA 1.042 55.107 54.000 0.108 0.000 0.662 197 D CB -1.059 39.788 40.800 0.079 0.000 1.059 197 D HN 0.553 nan 8.370 nan 0.000 0.428 198 V N -2.399 117.564 119.914 0.081 0.000 2.626 198 V HA -0.043 4.208 4.120 0.218 0.000 0.252 198 V C 0.928 177.077 176.094 0.093 0.000 1.067 198 V CA 1.717 64.072 62.300 0.092 0.000 1.081 198 V CB -0.049 31.877 31.823 0.171 0.000 0.686 198 V HN 0.203 nan 8.190 nan 0.000 0.468 199 E N 0.891 121.148 120.200 0.095 0.000 2.649 199 E HA 0.339 4.820 4.350 0.218 0.000 0.310 199 E C -2.249 174.386 176.600 0.059 0.000 1.036 199 E CA -1.782 54.661 56.400 0.072 0.000 0.772 199 E CB 1.529 31.271 29.700 0.071 0.000 1.513 199 E HN 0.229 nan 8.360 nan 0.000 0.384 200 P HA -0.037 nan 4.420 nan 0.000 0.234 200 P C 0.160 177.452 177.300 -0.013 0.000 1.167 200 P CA 0.423 63.532 63.100 0.016 0.000 0.763 200 P CB 0.251 31.960 31.700 0.016 0.000 0.835 201 R N -0.696 119.805 120.500 0.001 0.000 2.552 201 R HA 0.193 4.664 4.340 0.218 0.000 0.314 201 R C 1.609 177.905 176.300 -0.005 0.000 1.041 201 R CA -0.249 55.844 56.100 -0.012 0.000 1.076 201 R CB -0.096 30.207 30.300 0.005 0.000 1.290 201 R HN -0.031 nan 8.270 nan 0.000 0.563 202 V N 1.060 120.980 119.914 0.009 0.000 2.282 202 V HA -0.347 3.904 4.120 0.218 0.000 0.249 202 V C 2.502 178.624 176.094 0.047 0.000 1.057 202 V CA 2.428 64.767 62.300 0.065 0.000 1.032 202 V CB -0.593 31.334 31.823 0.172 0.000 0.645 202 V HN 0.487 nan 8.190 nan 0.000 0.447 203 A N -0.422 122.291 122.820 -0.177 0.000 1.865 203 A HA -0.297 4.154 4.320 0.218 0.000 0.217 203 A C 2.343 179.880 177.584 -0.079 0.000 1.191 203 A CA 2.066 53.928 52.037 -0.291 0.000 0.623 203 A CB -0.642 17.957 19.000 -0.668 0.000 0.826 203 A HN 0.629 nan 8.150 nan 0.000 0.444 204 E N 0.115 120.301 120.200 -0.022 0.000 2.070 204 E HA -0.225 4.255 4.350 0.218 0.000 0.197 204 E C 2.009 178.598 176.600 -0.019 0.000 1.004 204 E CA 1.680 58.075 56.400 -0.008 0.000 0.805 204 E CB -0.289 29.423 29.700 0.021 0.000 0.744 204 E HN 0.642 nan 8.360 nan 0.000 0.451 205 L N 0.537 121.771 121.223 0.019 0.000 2.027 205 L HA -0.182 4.288 4.340 0.218 0.000 0.206 205 L C 2.845 179.791 176.870 0.126 0.000 1.074 205 L CA 0.805 55.683 54.840 0.064 0.000 0.745 205 L CB -0.477 41.633 42.059 0.085 0.000 0.898 205 L HN 0.207 nan 8.230 nan 0.000 0.433 206 L N -0.263 121.029 121.223 0.115 0.000 2.079 206 L HA -0.236 4.235 4.340 0.218 0.000 0.210 206 L C 2.337 179.274 176.870 0.112 0.000 1.081 206 L CA 1.261 56.189 54.840 0.145 0.000 0.752 206 L CB -0.326 41.822 42.059 0.149 0.000 0.896 206 L HN 0.309 nan 8.230 nan 0.000 0.433 207 L N -1.292 119.933 121.223 0.004 0.000 2.610 207 L HA -0.054 4.417 4.340 0.218 0.000 0.232 207 L C 1.984 178.819 176.870 -0.058 0.000 1.149 207 L CA 0.151 54.953 54.840 -0.063 0.000 0.872 207 L CB -0.163 41.760 42.059 -0.227 0.000 0.992 207 L HN 0.100 nan 8.230 nan 0.000 0.447 208 S N -2.044 113.622 115.700 -0.056 0.000 2.593 208 S HA 0.117 4.718 4.470 0.218 0.000 0.217 208 S C 0.404 174.795 174.600 -0.348 0.000 0.966 208 S CA 0.010 58.100 58.200 -0.183 0.000 0.914 208 S CB -0.205 62.865 63.200 -0.218 0.000 0.776 208 S HN 0.366 nan 8.310 nan 0.000 0.523 209 H N 0.936 120.006 119.070 -0.001 0.000 2.797 209 H HA 0.348 5.035 4.556 0.219 0.000 0.362 209 H C -2.669 172.666 175.328 0.011 0.000 1.183 209 H CA -2.093 53.961 56.048 0.011 0.000 1.197 209 H CB 0.484 30.258 29.762 0.020 0.000 1.835 209 H HN -0.023 nan 8.280 nan 0.000 0.567 210 P HA -0.035 nan 4.420 nan 0.000 0.261 210 P C -0.019 177.330 177.300 0.082 0.000 1.183 210 P CA 0.344 63.496 63.100 0.088 0.000 0.761 210 P CB 0.433 32.182 31.700 0.082 0.000 0.785 211 T N 0.034 114.624 114.554 0.059 0.000 2.773 211 T HA 0.634 5.114 4.350 0.218 0.000 0.278 211 T C -0.450 174.280 174.700 0.050 0.000 1.011 211 T CA -0.772 61.361 62.100 0.055 0.000 1.014 211 T CB 1.734 70.629 68.868 0.045 0.000 1.293 211 T HN 0.576 nan 8.240 nan 0.000 0.554 212 Q N -0.415 119.417 119.800 0.052 0.000 2.484 212 Q HA 0.643 5.114 4.340 0.218 0.000 0.285 212 Q C -0.676 175.354 176.000 0.050 0.000 1.097 212 Q CA -1.105 54.729 55.803 0.051 0.000 0.802 212 Q CB 1.639 30.412 28.738 0.059 0.000 1.444 212 Q HN 0.846 nan 8.270 nan 0.000 0.429 213 T N -1.615 112.968 114.554 0.047 0.000 2.882 213 T HA 0.159 4.639 4.350 0.218 0.000 0.287 213 T C 0.860 175.594 174.700 0.057 0.000 1.014 213 T CA -0.036 62.091 62.100 0.046 0.000 1.049 213 T CB 1.430 70.321 68.868 0.037 0.000 1.001 213 T HN 0.651 nan 8.240 nan 0.000 0.525 214 S N 0.370 116.105 115.700 0.058 0.000 2.399 214 S HA -0.117 4.484 4.470 0.218 0.000 0.231 214 S C 1.791 176.432 174.600 0.068 0.000 1.022 214 S CA 1.532 59.774 58.200 0.069 0.000 0.983 214 S CB -0.596 62.641 63.200 0.062 0.000 0.803 214 S HN 0.834 nan 8.310 nan 0.000 0.480 215 E N 0.748 120.978 120.200 0.051 0.000 2.107 215 E HA -0.070 4.411 4.350 0.218 0.000 0.191 215 E C 2.336 178.966 176.600 0.050 0.000 0.982 215 E CA 0.931 57.357 56.400 0.044 0.000 0.809 215 E CB -0.138 29.580 29.700 0.030 0.000 0.756 215 E HN 0.549 nan 8.360 nan 0.000 0.459 216 Q N -0.301 119.530 119.800 0.050 0.000 2.084 216 Q HA -0.191 4.280 4.340 0.218 0.000 0.202 216 Q C 2.328 178.369 176.000 0.068 0.000 0.978 216 Q CA 1.355 57.188 55.803 0.050 0.000 0.844 216 Q CB -0.285 28.482 28.738 0.047 0.000 0.898 216 Q HN 0.379 nan 8.270 nan 0.000 0.426 217 C N -0.201 119.152 119.300 0.089 0.000 2.453 217 C HA -0.028 4.562 4.460 0.218 0.000 0.277 217 C C 2.716 177.814 174.990 0.180 0.000 1.262 217 C CA 1.132 60.226 59.018 0.127 0.000 1.718 217 C CB -1.229 26.597 27.740 0.143 0.000 2.031 217 C HN 0.714 nan 8.230 nan 0.000 0.480 218 G N -0.664 108.227 108.800 0.151 0.000 2.440 218 G HA2 -0.246 3.845 3.960 0.218 0.000 0.218 218 G HA3 -0.246 3.845 3.960 0.218 0.000 0.218 218 G C 1.602 176.574 174.900 0.120 0.000 1.154 218 G CA 0.987 46.171 45.100 0.139 0.000 0.767 218 G HN 0.755 nan 8.290 nan 0.000 0.552 219 Q N -0.024 119.821 119.800 0.076 0.000 2.079 219 Q HA -0.048 4.423 4.340 0.218 0.000 0.200 219 Q C 2.478 178.503 176.000 0.042 0.000 0.974 219 Q CA 1.077 56.906 55.803 0.043 0.000 0.840 219 Q CB -0.103 28.648 28.738 0.023 0.000 0.898 219 Q HN 0.327 nan 8.270 nan 0.000 0.430 220 N N -0.029 118.700 118.700 0.049 0.000 2.331 220 N HA -0.110 4.761 4.740 0.218 0.000 0.180 220 N C 1.359 176.864 175.510 -0.008 0.000 1.019 220 N CA 0.666 53.711 53.050 -0.008 0.000 0.881 220 N CB -0.134 38.351 38.487 -0.005 0.000 0.972 220 N HN 0.146 nan 8.380 nan 0.000 0.435 221 F N 1.834 121.745 119.950 -0.065 0.000 2.102 221 F HA -0.121 4.537 4.527 0.219 0.000 0.298 221 F C 2.159 177.902 175.800 -0.094 0.000 1.105 221 F CA 0.855 58.823 58.000 -0.054 0.000 1.239 221 F CB -0.543 38.475 39.000 0.030 0.000 0.991 221 F HN -0.228 nan 8.300 nan 0.000 0.474 222 V N 0.627 120.691 119.914 0.249 0.000 2.427 222 V HA -0.263 3.988 4.120 0.218 0.000 0.248 222 V C 2.467 178.554 176.094 -0.012 0.000 1.051 222 V CA 1.758 64.120 62.300 0.104 0.000 1.048 222 V CB -0.676 31.160 31.823 0.021 0.000 0.666 222 V HN 0.226 nan 8.190 nan 0.000 0.456 223 K N 0.443 120.797 120.400 -0.077 0.000 2.097 223 K HA -0.133 4.318 4.320 0.218 0.000 0.206 223 K C 2.315 178.706 176.600 -0.349 0.000 1.049 223 K CA 1.544 57.726 56.287 -0.174 0.000 0.933 223 K CB -0.463 31.932 32.500 -0.174 0.000 0.717 223 K HN 0.488 nan 8.250 nan 0.000 0.442 224 A N 1.611 124.122 122.820 -0.515 0.000 1.902 224 A HA -0.123 4.327 4.320 0.218 0.000 0.217 224 A C 2.176 179.390 177.584 -0.616 0.000 1.181 224 A CA 1.123 52.556 52.037 -1.006 0.000 0.623 224 A CB -0.514 17.746 19.000 -1.233 0.000 0.818 224 A HN 0.165 nan 8.150 nan 0.000 0.443 225 I N -0.363 120.067 120.570 -0.233 0.000 2.226 225 I HA -0.267 4.034 4.170 0.218 0.000 0.245 225 I C 2.427 178.509 176.117 -0.057 0.000 1.100 225 I CA 1.671 62.962 61.300 -0.015 0.000 1.374 225 I CB -0.440 37.660 38.000 0.166 0.000 1.057 225 I HN 0.446 nan 8.210 nan 0.000 0.413 226 E N 0.860 121.008 120.200 -0.086 0.000 2.150 226 E HA -0.156 4.325 4.350 0.218 0.000 0.193 226 E C 2.300 178.853 176.600 -0.079 0.000 0.985 226 E CA 1.028 57.391 56.400 -0.062 0.000 0.814 226 E CB -0.141 29.523 29.700 -0.060 0.000 0.752 226 E HN 0.500 nan 8.360 nan 0.000 0.466 227 A N 1.753 124.483 122.820 -0.151 0.000 1.972 227 A HA -0.231 4.220 4.320 0.218 0.000 0.219 227 A C 1.115 178.684 177.584 -0.025 0.000 1.169 227 A CA 0.908 52.895 52.037 -0.083 0.000 0.635 227 A CB -0.618 18.312 19.000 -0.116 0.000 0.810 227 A HN 0.478 nan 8.150 nan 0.000 0.446 228 N N -0.597 118.048 118.700 -0.092 0.000 2.686 228 N HA -0.147 4.724 4.740 0.218 0.000 0.261 228 N C -1.105 174.425 175.510 0.033 0.000 1.001 228 N CA 0.413 53.450 53.050 -0.020 0.000 0.764 228 N CB -0.593 37.922 38.487 0.046 0.000 0.898 228 N HN 0.499 nan 8.380 nan 0.000 0.544 229 K N 1.836 122.246 120.400 0.017 0.000 2.281 229 K HA 0.121 4.572 4.320 0.218 0.000 0.272 229 K C -0.188 176.473 176.600 0.103 0.000 1.048 229 K CA -0.679 55.645 56.287 0.063 0.000 0.898 229 K CB 0.983 33.525 32.500 0.069 0.000 1.128 229 K HN 0.278 nan 8.250 nan 0.000 0.460 230 N N 1.012 119.778 118.700 0.110 0.000 2.454 230 N HA 0.015 4.885 4.740 0.218 0.000 0.260 230 N C 0.990 176.523 175.510 0.038 0.000 1.218 230 N CA 1.661 54.784 53.050 0.121 0.000 0.904 230 N CB 0.430 38.952 38.487 0.058 0.000 1.065 230 N HN 0.780 nan 8.380 nan 0.000 0.462 231 G N 1.372 110.198 108.800 0.042 0.000 2.179 231 G HA2 -0.203 3.888 3.960 0.218 0.000 0.260 231 G HA3 -0.203 3.888 3.960 0.218 0.000 0.260 231 G C 0.237 175.067 174.900 -0.117 0.000 0.977 231 G CA 0.279 45.352 45.100 -0.045 0.000 0.641 231 G HN 0.971 nan 8.290 nan 0.000 0.533 232 A N -0.126 122.602 122.820 -0.153 0.000 2.425 232 A HA 0.670 5.120 4.320 0.218 0.000 0.249 232 A C 0.453 177.788 177.584 -0.414 0.000 1.084 232 A CA 0.256 52.000 52.037 -0.487 0.000 0.781 232 A CB 0.262 18.690 19.000 -0.954 0.000 1.019 232 A HN 0.852 nan 8.150 nan 0.000 0.490 233 I N 2.043 122.336 120.570 -0.461 0.000 2.503 233 I HA 0.147 4.448 4.170 0.218 0.000 0.277 233 I C -1.020 175.001 176.117 -0.158 0.000 1.078 233 I CA -0.050 61.136 61.300 -0.190 0.000 1.184 233 I CB 0.446 38.363 38.000 -0.138 0.000 1.353 233 I HN 0.702 nan 8.210 nan 0.000 0.490 234 W N 5.552 126.903 121.300 0.083 0.000 2.304 234 W HA 0.302 5.095 4.660 0.221 0.000 0.313 234 W C 0.615 177.215 176.519 0.135 0.000 1.323 234 W CA -0.559 56.821 57.345 0.057 0.000 1.223 234 W CB 0.690 30.137 29.460 -0.021 0.000 1.237 234 W HN 0.295 nan 8.180 nan 0.000 0.535 235 K N 4.661 125.303 120.400 0.403 0.000 2.293 235 K HA 0.373 4.823 4.320 0.218 0.000 0.267 235 K C -0.890 175.854 176.600 0.238 0.000 1.010 235 K CA -0.499 55.997 56.287 0.348 0.000 0.875 235 K CB 0.460 33.171 32.500 0.351 0.000 1.106 235 K HN 0.519 nan 8.250 nan 0.000 0.450 236 L N 4.406 125.730 121.223 0.168 0.000 2.360 236 L HA 0.336 4.807 4.340 0.218 0.000 0.265 236 L C -0.761 176.171 176.870 0.103 0.000 1.066 236 L CA -0.680 54.226 54.840 0.109 0.000 0.929 236 L CB 0.472 42.572 42.059 0.068 0.000 1.306 236 L HN 0.686 nan 8.230 nan 0.000 0.434 237 D N 3.115 123.579 120.400 0.107 0.000 2.646 237 D HA 0.470 5.241 4.640 0.218 0.000 0.245 237 D C 0.445 176.793 176.300 0.080 0.000 1.099 237 D CA -0.383 53.674 54.000 0.095 0.000 0.849 237 D CB 1.958 42.824 40.800 0.110 0.000 1.448 237 D HN 0.357 nan 8.370 nan 0.000 0.489 238 L N 3.118 124.383 121.223 0.070 0.000 3.678 238 L HA -0.262 4.208 4.340 0.218 0.000 0.425 238 L C 1.200 178.103 176.870 0.055 0.000 1.240 238 L CA 0.461 55.337 54.840 0.061 0.000 0.876 238 L CB -1.873 40.222 42.059 0.060 0.000 1.766 238 L HN 0.883 nan 8.230 nan 0.000 0.917 239 G N -1.099 107.735 108.800 0.056 0.000 2.189 239 G HA2 -0.333 3.758 3.960 0.218 0.000 0.267 239 G HA3 -0.333 3.758 3.960 0.218 0.000 0.267 239 G C 0.330 175.257 174.900 0.045 0.000 0.975 239 G CA 1.060 46.189 45.100 0.048 0.000 0.644 239 G HN 0.926 nan 8.290 nan 0.000 0.537 240 T N -2.329 112.257 114.554 0.054 0.000 2.950 240 T HA 0.759 5.239 4.350 0.218 0.000 0.288 240 T C -0.498 174.241 174.700 0.065 0.000 1.035 240 T CA -0.603 61.530 62.100 0.054 0.000 1.028 240 T CB 2.535 71.439 68.868 0.060 0.000 1.109 240 T HN 1.175 nan 8.240 nan 0.000 0.514 241 L N 1.078 122.338 121.223 0.063 0.000 2.343 241 L HA 0.705 5.176 4.340 0.218 0.000 0.278 241 L C -0.550 176.430 176.870 0.183 0.000 0.996 241 L CA -0.298 54.592 54.840 0.084 0.000 0.831 241 L CB 1.167 43.198 42.059 -0.047 0.000 1.232 241 L HN 0.985 nan 8.230 nan 0.000 0.413 242 E N 4.017 124.385 120.200 0.280 0.000 2.331 242 E HA 0.749 5.230 4.350 0.218 0.000 0.275 242 E C -1.705 175.060 176.600 0.274 0.000 0.895 242 E CA -0.973 55.585 56.400 0.263 0.000 0.753 242 E CB 2.072 31.859 29.700 0.145 0.000 1.216 242 E HN 0.789 nan 8.360 nan 0.000 0.434 243 A N 4.589 127.461 122.820 0.088 0.000 2.260 243 A HA 0.522 4.973 4.320 0.218 0.000 0.308 243 A C -0.045 177.447 177.584 -0.153 0.000 1.254 243 A CA -0.645 51.252 52.037 -0.234 0.000 0.874 243 A CB -0.179 18.464 19.000 -0.595 0.000 1.153 243 A HN 0.563 nan 8.150 nan 0.000 0.527 244 I N -0.327 120.148 120.570 -0.160 0.000 2.577 244 I HA 0.545 4.846 4.170 0.218 0.000 0.300 244 I C 0.249 176.282 176.117 -0.141 0.000 0.990 244 I CA -0.584 60.623 61.300 -0.154 0.000 1.283 244 I CB 1.229 39.083 38.000 -0.244 0.000 1.411 244 I HN 0.628 nan 8.210 nan 0.000 0.515 245 E N 5.811 125.945 120.200 -0.110 0.000 2.146 245 E HA 0.067 4.547 4.350 0.218 0.000 0.282 245 E C -1.477 175.106 176.600 -0.029 0.000 0.989 245 E CA -0.686 55.673 56.400 -0.069 0.000 0.799 245 E CB 0.940 30.590 29.700 -0.083 0.000 1.088 245 E HN 0.748 nan 8.360 nan 0.000 0.397 246 W N 4.949 126.140 121.300 -0.180 0.000 2.303 246 W HA 0.074 4.859 4.660 0.209 0.000 0.318 246 W C -0.520 175.917 176.519 -0.137 0.000 1.362 246 W CA -0.244 57.009 57.345 -0.154 0.000 1.234 246 W CB 1.059 30.449 29.460 -0.117 0.000 1.248 246 W HN 0.421 nan 8.180 nan 0.000 0.546 247 T N 6.794 120.998 114.554 -0.584 0.000 2.916 247 T HA 0.023 4.503 4.350 0.218 0.000 0.303 247 T C 0.338 174.767 174.700 -0.452 0.000 1.025 247 T CA -0.034 61.752 62.100 -0.523 0.000 1.142 247 T CB 0.663 69.137 68.868 -0.657 0.000 0.947 247 T HN 0.064 nan 8.240 nan 0.000 0.544 248 K N 2.836 123.032 120.400 -0.341 0.000 2.268 248 K HA 0.163 4.614 4.320 0.218 0.000 0.276 248 K C 0.564 177.015 176.600 -0.248 0.000 1.080 248 K CA -0.348 55.829 56.287 -0.182 0.000 0.910 248 K CB 0.559 32.997 32.500 -0.104 0.000 1.163 248 K HN 0.681 nan 8.250 nan 0.000 0.465 249 H N 0.517 119.611 119.070 0.041 0.000 2.639 249 H HA 0.032 4.716 4.556 0.213 0.000 0.267 249 H C -0.160 175.283 175.328 0.191 0.000 0.958 249 H CA 0.324 56.417 56.048 0.075 0.000 1.221 249 H CB 0.772 30.569 29.762 0.059 0.000 1.446 249 H HN 0.536 nan 8.280 nan 0.000 0.512 250 W N 1.237 122.586 121.300 0.082 0.000 3.372 250 W HA 0.352 5.032 4.660 0.033 0.000 0.315 250 W C -2.110 174.381 176.519 -0.046 0.000 1.223 250 W CA -0.683 56.675 57.345 0.021 0.000 1.202 250 W CB 1.527 31.010 29.460 0.038 0.000 1.367 250 W HN -0.263 nan 8.180 nan 0.000 0.531 251 D N 1.907 121.618 120.400 -1.149 0.000 2.646 251 D HA 0.223 4.993 4.640 0.218 0.000 0.245 251 D C 0.732 175.831 176.300 -2.002 0.000 1.099 251 D CA -0.003 53.244 54.000 -1.255 0.000 0.849 251 D CB 2.557 42.841 40.800 -0.860 0.000 1.448 251 D HN 0.420 nan 8.370 nan 0.000 0.489 252 S N 1.558 116.404 115.700 -1.424 0.000 2.470 252 S HA -0.051 4.550 4.470 0.218 0.000 0.225 252 S C 0.656 174.983 174.600 -0.455 0.000 1.006 252 S CA 0.634 58.291 58.200 -0.905 0.000 0.934 252 S CB -0.185 62.812 63.200 -0.337 0.000 0.778 252 S HN 0.784 nan 8.310 nan 0.000 0.517 253 H N 0.557 119.452 119.070 -0.291 0.000 3.237 253 H HA -0.121 4.556 4.556 0.201 0.000 0.231 253 H C 0.112 175.377 175.328 -0.105 0.000 1.148 253 H CA 1.024 56.969 56.048 -0.172 0.000 1.155 253 H CB -2.346 27.328 29.762 -0.146 0.000 1.210 253 H HN 0.791 nan 8.280 nan 0.000 0.317 254 I N 0.000 120.553 120.570 -0.029 0.000 2.984 254 I HA 0.000 4.301 4.170 0.218 0.000 0.288 254 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 254 I CB 0.000 38.009 38.000 0.015 0.000 1.214 254 I HN 0.000 nan 8.210 nan 0.000 0.494