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 3cy5_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKSNI QAAWGKVGGH AADYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGA KVANALTKAV GHLDDLPGAL SELSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHSLLVTLA SHLPNDFTPA VHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.101 176.094 0.011 0.000 1.182 1 V CA 0.000 62.303 62.300 0.006 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 2 L N 2.583 123.818 121.223 0.020 0.000 2.485 2 L HA 0.320 4.660 4.340 -0.000 0.000 0.275 2 L C 0.961 177.843 176.870 0.019 0.000 1.207 2 L CA 1.136 55.993 54.840 0.028 0.000 0.855 2 L CB 1.238 43.328 42.059 0.051 0.000 1.114 2 L HN 0.557 nan 8.230 nan 0.000 0.485 3 S N 2.099 117.808 115.700 0.015 0.000 2.603 3 S HA 0.304 4.774 4.470 -0.000 0.000 0.268 3 S C 1.049 175.652 174.600 0.005 0.000 1.317 3 S CA -0.265 57.940 58.200 0.008 0.000 1.012 3 S CB 1.621 64.824 63.200 0.005 0.000 0.926 3 S HN 0.707 nan 8.310 nan 0.000 0.539 4 A N 2.421 125.241 122.820 0.001 0.000 1.940 4 A HA 0.098 4.418 4.320 -0.000 0.000 0.219 4 A C 2.403 179.984 177.584 -0.006 0.000 1.176 4 A CA 1.870 53.905 52.037 -0.004 0.000 0.631 4 A CB -1.688 17.310 19.000 -0.004 0.000 0.814 4 A HN 1.393 nan 8.150 nan 0.000 0.446 5 A N 0.107 122.924 122.820 -0.004 0.000 1.883 5 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 5 A C 1.835 179.414 177.584 -0.008 0.000 1.186 5 A CA 1.981 54.014 52.037 -0.006 0.000 0.624 5 A CB -0.619 18.378 19.000 -0.005 0.000 0.822 5 A HN 0.487 nan 8.150 nan 0.000 0.444 6 D N -0.364 120.035 120.400 -0.002 0.000 2.097 6 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 6 D C 1.971 178.262 176.300 -0.014 0.000 0.984 6 D CA 1.421 55.421 54.000 0.001 0.000 0.826 6 D CB -0.307 40.506 40.800 0.022 0.000 0.973 6 D HN 0.499 nan 8.370 nan 0.000 0.460 7 K N 0.652 121.043 120.400 -0.015 0.000 2.032 7 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 7 K C 2.283 178.853 176.600 -0.049 0.000 1.048 7 K CA 1.628 57.892 56.287 -0.037 0.000 0.927 7 K CB -0.186 32.300 32.500 -0.023 0.000 0.712 7 K HN 0.094 nan 8.250 nan 0.000 0.441 8 S N 0.541 116.223 115.700 -0.030 0.000 2.406 8 S HA -0.112 4.357 4.470 -0.000 0.000 0.228 8 S C 1.648 176.234 174.600 -0.023 0.000 1.020 8 S CA 1.220 59.405 58.200 -0.025 0.000 0.965 8 S CB -0.359 62.832 63.200 -0.015 0.000 0.798 8 S HN 0.289 nan 8.310 nan 0.000 0.488 9 N N 1.086 119.771 118.700 -0.025 0.000 2.084 9 N HA -0.045 4.695 4.740 -0.000 0.000 0.190 9 N C 1.595 177.088 175.510 -0.029 0.000 1.030 9 N CA 1.604 54.640 53.050 -0.023 0.000 0.849 9 N CB -0.227 38.245 38.487 -0.025 0.000 1.012 9 N HN 0.308 nan 8.380 nan 0.000 0.423 10 I N 1.663 122.191 120.570 -0.071 0.000 2.163 10 I HA -0.249 3.921 4.170 -0.000 0.000 0.243 10 I C 2.220 178.271 176.117 -0.110 0.000 1.085 10 I CA 1.461 62.666 61.300 -0.159 0.000 1.347 10 I CB -1.432 36.345 38.000 -0.370 0.000 1.044 10 I HN 0.275 nan 8.210 nan 0.000 0.408 11 Q N 0.443 120.192 119.800 -0.085 0.000 2.084 11 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 11 Q C 2.415 178.437 176.000 0.037 0.000 0.978 11 Q CA 1.888 57.675 55.803 -0.025 0.000 0.844 11 Q CB -0.191 28.528 28.738 -0.032 0.000 0.898 11 Q HN 0.571 nan 8.270 nan 0.000 0.426 12 A N 1.058 123.892 122.820 0.025 0.000 1.898 12 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 12 A C 2.299 179.925 177.584 0.070 0.000 1.181 12 A CA 1.485 53.545 52.037 0.039 0.000 0.620 12 A CB -0.683 18.331 19.000 0.023 0.000 0.819 12 A HN 0.389 nan 8.150 nan 0.000 0.442 13 A N -1.478 121.397 122.820 0.092 0.000 1.877 13 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 13 A C 2.167 179.871 177.584 0.200 0.000 1.186 13 A CA 1.355 53.481 52.037 0.148 0.000 0.620 13 A CB -0.909 18.194 19.000 0.171 0.000 0.822 13 A HN 0.820 nan 8.150 nan 0.000 0.443 14 W N 0.568 121.865 121.300 -0.006 0.000 2.436 14 W HA -0.081 4.579 4.660 -0.000 0.000 0.284 14 W C 2.118 178.641 176.519 0.006 0.000 1.225 14 W CA 1.083 58.429 57.345 0.002 0.000 1.271 14 W CB -0.202 29.221 29.460 -0.061 0.000 1.114 14 W HN 0.425 nan 8.180 nan 0.000 0.559 15 G N 1.020 109.885 108.800 0.108 0.000 2.418 15 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 15 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 15 G C 1.602 176.487 174.900 -0.025 0.000 1.158 15 G CA 0.771 45.885 45.100 0.023 0.000 0.771 15 G HN 0.046 nan 8.290 nan 0.000 0.545 16 K N 0.454 120.856 120.400 0.005 0.000 2.026 16 K HA -0.023 4.297 4.320 -0.000 0.000 0.208 16 K C 2.645 179.236 176.600 -0.015 0.000 1.048 16 K CA 0.877 57.173 56.287 0.015 0.000 0.929 16 K CB -1.118 31.418 32.500 0.059 0.000 0.713 16 K HN 0.260 nan 8.250 nan 0.000 0.439 17 V N 0.815 120.670 119.914 -0.098 0.000 2.278 17 V HA -0.272 3.848 4.120 -0.000 0.000 0.251 17 V C 1.899 177.794 176.094 -0.331 0.000 1.062 17 V CA 2.025 64.172 62.300 -0.255 0.000 1.038 17 V CB -1.440 29.997 31.823 -0.644 0.000 0.646 17 V HN 0.644 nan 8.190 nan 0.000 0.447 18 G N -0.048 108.536 108.800 -0.360 0.000 2.634 18 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.309 18 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.309 18 G C 0.967 175.655 174.900 -0.354 0.000 1.265 18 G CA 0.404 45.335 45.100 -0.282 0.000 0.998 18 G HN 1.134 nan 8.290 nan 0.000 0.551 19 G N -1.092 107.491 108.800 -0.361 0.000 2.776 19 G HA2 0.149 4.109 3.960 -0.000 0.000 0.209 19 G HA3 0.149 4.109 3.960 -0.000 0.000 0.209 19 G C 1.166 175.774 174.900 -0.487 0.000 1.145 19 G CA 1.372 46.248 45.100 -0.373 0.000 0.791 19 G HN 0.763 nan 8.290 nan 0.000 0.530 20 H N 0.292 119.058 119.070 -0.507 0.000 2.548 20 H HA 0.187 4.743 4.556 -0.000 0.000 0.268 20 H C 2.674 177.436 175.328 -0.943 0.000 0.975 20 H CA 0.526 56.077 56.048 -0.827 0.000 1.195 20 H CB -0.016 28.975 29.762 -1.284 0.000 1.397 20 H HN 0.380 nan 8.280 nan 0.000 0.572 21 A N 1.644 124.111 122.820 -0.588 0.000 1.896 21 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 21 A C 2.729 180.217 177.584 -0.161 0.000 1.206 21 A CA 2.379 54.150 52.037 -0.443 0.000 0.647 21 A CB -0.987 17.823 19.000 -0.316 0.000 0.828 21 A HN 0.445 nan 8.150 nan 0.000 0.455 22 A N -0.644 122.105 122.820 -0.119 0.000 1.902 22 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 22 A C 1.817 179.388 177.584 -0.022 0.000 1.181 22 A CA 1.947 53.964 52.037 -0.033 0.000 0.623 22 A CB -0.644 18.333 19.000 -0.038 0.000 0.818 22 A HN 0.513 nan 8.150 nan 0.000 0.443 23 D N -1.099 119.252 120.400 -0.081 0.000 2.117 23 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 23 D C 1.703 178.083 176.300 0.134 0.000 0.987 23 D CA 1.318 55.316 54.000 -0.003 0.000 0.829 23 D CB -0.386 40.395 40.800 -0.033 0.000 0.961 23 D HN 0.541 nan 8.370 nan 0.000 0.460 24 Y N 0.951 121.203 120.300 -0.081 0.000 2.293 24 Y HA 0.049 4.599 4.550 -0.000 0.000 0.291 24 Y C 2.607 178.522 175.900 0.025 0.000 1.137 24 Y CA 0.558 58.622 58.100 -0.061 0.000 1.202 24 Y CB -1.175 37.219 38.460 -0.109 0.000 0.990 24 Y HN -0.042 nan 8.280 nan 0.000 0.537 25 G N -0.348 108.571 108.800 0.199 0.000 2.402 25 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.216 25 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.216 25 G C 1.959 176.918 174.900 0.099 0.000 1.162 25 G CA 1.005 46.198 45.100 0.156 0.000 0.777 25 G HN 0.435 nan 8.290 nan 0.000 0.539 26 A N 0.697 123.572 122.820 0.091 0.000 1.933 26 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 26 A C 2.126 179.753 177.584 0.072 0.000 1.175 26 A CA 2.012 54.094 52.037 0.076 0.000 0.628 26 A CB -0.421 18.613 19.000 0.057 0.000 0.814 26 A HN 0.491 nan 8.150 nan 0.000 0.444 27 E N -0.048 120.209 120.200 0.095 0.000 2.031 27 E HA -0.119 4.230 4.350 -0.000 0.000 0.193 27 E C 2.158 178.781 176.600 0.038 0.000 0.994 27 E CA 1.097 57.550 56.400 0.088 0.000 0.800 27 E CB -0.307 29.467 29.700 0.122 0.000 0.752 27 E HN 0.500 nan 8.360 nan 0.000 0.447 28 A N 1.058 123.901 122.820 0.038 0.000 1.948 28 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 28 A C 2.219 179.749 177.584 -0.091 0.000 1.177 28 A CA 1.404 53.437 52.037 -0.007 0.000 0.636 28 A CB -0.729 18.294 19.000 0.038 0.000 0.815 28 A HN 0.343 nan 8.150 nan 0.000 0.449 29 L N -1.118 120.030 121.223 -0.126 0.000 2.056 29 L HA -0.188 4.151 4.340 -0.000 0.000 0.207 29 L C 2.662 179.269 176.870 -0.439 0.000 1.078 29 L CA 1.779 56.391 54.840 -0.379 0.000 0.749 29 L CB -0.465 41.443 42.059 -0.251 0.000 0.901 29 L HN 0.588 nan 8.230 nan 0.000 0.433 30 E N 0.415 120.573 120.200 -0.070 0.000 2.051 30 E HA -0.229 4.120 4.350 -0.000 0.000 0.192 30 E C 2.366 178.987 176.600 0.036 0.000 0.991 30 E CA 1.091 57.549 56.400 0.096 0.000 0.799 30 E CB 0.115 29.903 29.700 0.147 0.000 0.748 30 E HN 0.357 nan 8.360 nan 0.000 0.449 31 R N 0.032 120.517 120.500 -0.024 0.000 2.081 31 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 31 R C 2.549 178.819 176.300 -0.049 0.000 1.131 31 R CA 1.631 57.705 56.100 -0.043 0.000 0.960 31 R CB -0.349 29.916 30.300 -0.058 0.000 0.856 31 R HN 0.341 nan 8.270 nan 0.000 0.436 32 M N 0.213 119.769 119.600 -0.072 0.000 2.065 32 M HA -0.208 4.272 4.480 -0.000 0.000 0.259 32 M C 1.525 177.870 176.300 0.075 0.000 1.071 32 M CA 1.903 57.214 55.300 0.020 0.000 1.109 32 M CB -0.133 32.360 32.600 -0.178 0.000 1.313 32 M HN 0.008 nan 8.290 nan 0.000 0.408 33 F N 0.752 120.753 119.950 0.084 0.000 2.120 33 F HA -0.226 4.301 4.527 -0.000 0.000 0.300 33 F C 2.181 178.005 175.800 0.040 0.000 1.095 33 F CA 1.441 59.483 58.000 0.070 0.000 1.249 33 F CB -1.205 37.814 39.000 0.032 0.000 0.995 33 F HN 0.188 nan 8.300 nan 0.000 0.480 34 L N -1.558 119.769 121.223 0.173 0.000 2.095 34 L HA -0.128 4.212 4.340 -0.000 0.000 0.204 34 L C 2.451 179.280 176.870 -0.070 0.000 1.080 34 L CA 1.033 55.906 54.840 0.055 0.000 0.759 34 L CB -0.736 41.341 42.059 0.029 0.000 0.914 34 L HN 0.007 nan 8.230 nan 0.000 0.439 35 S N -0.644 114.925 115.700 -0.218 0.000 2.387 35 S HA -0.000 4.469 4.470 -0.000 0.000 0.226 35 S C 0.237 174.412 174.600 -0.707 0.000 1.026 35 S CA 0.990 58.826 58.200 -0.608 0.000 0.972 35 S CB -0.001 62.573 63.200 -1.043 0.000 0.814 35 S HN 0.186 nan 8.310 nan 0.000 0.477 36 F N 0.347 120.352 119.950 0.092 0.000 2.691 36 F HA 0.407 4.934 4.527 -0.000 0.000 0.371 36 F C -2.340 173.542 175.800 0.137 0.000 1.159 36 F CA -2.473 55.586 58.000 0.097 0.000 1.174 36 F CB 1.068 40.117 39.000 0.081 0.000 1.419 36 F HN -0.083 nan 8.300 nan 0.000 0.514 37 P HA -0.178 nan 4.420 nan 0.000 0.218 37 P C 1.840 179.270 177.300 0.216 0.000 1.148 37 P CA 1.839 65.056 63.100 0.197 0.000 0.822 37 P CB -0.037 31.738 31.700 0.125 0.000 0.784 38 T N -3.446 111.242 114.554 0.222 0.000 2.849 38 T HA -0.204 4.146 4.350 -0.000 0.000 0.270 38 T C 1.739 176.611 174.700 0.285 0.000 1.066 38 T CA 2.070 64.295 62.100 0.208 0.000 1.130 38 T CB -1.850 67.125 68.868 0.178 0.000 0.864 38 T HN 0.252 nan 8.240 nan 0.000 0.481 39 T N -0.237 114.527 114.554 0.349 0.000 2.995 39 T HA 0.086 4.436 4.350 -0.000 0.000 0.269 39 T C 1.825 176.887 174.700 0.604 0.000 1.091 39 T CA 0.626 62.995 62.100 0.449 0.000 1.128 39 T CB -0.434 68.638 68.868 0.340 0.000 0.891 39 T HN 0.459 nan 8.240 nan 0.000 0.492 40 K N 1.340 122.010 120.400 0.451 0.000 2.211 40 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 40 K C 2.606 179.315 176.600 0.182 0.000 1.047 40 K CA 1.746 58.165 56.287 0.220 0.000 0.935 40 K CB -0.519 32.016 32.500 0.058 0.000 0.728 40 K HN 0.684 nan 8.250 nan 0.000 0.452 41 T N -1.938 112.718 114.554 0.171 0.000 3.051 41 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 41 T C 1.545 176.195 174.700 -0.083 0.000 1.127 41 T CA 0.813 62.928 62.100 0.025 0.000 1.107 41 T CB -0.327 68.516 68.868 -0.042 0.000 0.898 41 T HN 0.197 nan 8.240 nan 0.000 0.517 42 Y N 0.192 120.497 120.300 0.008 0.000 2.516 42 Y HA 0.329 4.879 4.550 -0.000 0.000 0.291 42 Y C 0.604 176.196 175.900 -0.514 0.000 1.131 42 Y CA 0.036 57.992 58.100 -0.240 0.000 1.281 42 Y CB 0.090 38.378 38.460 -0.285 0.000 1.013 42 Y HN 0.271 nan 8.280 nan 0.000 0.554 43 F N 0.127 120.051 119.950 -0.044 0.000 2.679 43 F HA 0.318 4.845 4.527 -0.000 0.000 0.354 43 F C -1.859 173.808 175.800 -0.222 0.000 1.423 43 F CA -1.947 55.840 58.000 -0.356 0.000 1.141 43 F CB 0.669 39.215 39.000 -0.756 0.000 1.168 43 F HN -0.111 nan 8.300 nan 0.000 0.530 44 P HA -0.126 nan 4.420 nan 0.000 0.229 44 P C 0.879 178.285 177.300 0.176 0.000 1.160 44 P CA 1.392 64.555 63.100 0.106 0.000 0.777 44 P CB -0.277 31.463 31.700 0.066 0.000 0.814 45 H N -3.838 115.286 119.070 0.091 0.000 2.551 45 H HA 0.197 4.753 4.556 -0.000 0.000 0.266 45 H C 0.196 175.730 175.328 0.342 0.000 0.977 45 H CA -0.520 55.630 56.048 0.171 0.000 1.163 45 H CB -0.570 29.286 29.762 0.157 0.000 1.381 45 H HN -0.063 nan 8.280 nan 0.000 0.581 46 F N 2.217 122.006 119.950 -0.268 0.000 2.385 46 F HA 0.171 4.698 4.527 -0.000 0.000 0.336 46 F C 0.397 176.113 175.800 -0.140 0.000 1.100 46 F CA -1.958 55.906 58.000 -0.228 0.000 1.116 46 F CB 1.061 39.893 39.000 -0.280 0.000 1.166 46 F HN 0.128 nan 8.300 nan 0.000 0.511 47 D N 3.542 123.935 120.400 -0.012 0.000 2.358 47 D HA 0.108 4.748 4.640 -0.000 0.000 0.258 47 D C 0.362 176.634 176.300 -0.048 0.000 1.223 47 D CA 0.350 54.327 54.000 -0.037 0.000 0.886 47 D CB 0.558 41.319 40.800 -0.064 0.000 1.120 47 D HN 0.524 nan 8.370 nan 0.000 0.482 48 L N 2.718 123.907 121.223 -0.057 0.000 2.667 48 L HA 0.091 4.431 4.340 -0.000 0.000 0.232 48 L C 0.979 177.833 176.870 -0.026 0.000 1.138 48 L CA -0.275 54.500 54.840 -0.108 0.000 0.921 48 L CB -0.079 41.807 42.059 -0.287 0.000 1.180 48 L HN 0.313 nan 8.230 nan 0.000 0.487 49 S N -1.867 113.830 115.700 -0.006 0.000 2.585 49 S HA 0.062 4.532 4.470 -0.000 0.000 0.273 49 S C 0.079 174.715 174.600 0.061 0.000 1.339 49 S CA -0.486 57.736 58.200 0.036 0.000 1.028 49 S CB 0.604 63.819 63.200 0.024 0.000 0.906 49 S HN 0.309 nan 8.310 nan 0.000 0.528 50 H N 1.261 120.342 119.070 0.019 0.000 3.140 50 H HA 0.320 4.876 4.556 -0.000 0.000 0.316 50 H C 1.669 177.007 175.328 0.016 0.000 0.986 50 H CA 1.774 57.837 56.048 0.025 0.000 1.397 50 H CB -0.358 29.416 29.762 0.020 0.000 1.377 50 H HN 1.284 nan 8.280 nan 0.000 0.585 51 G N 3.452 111.895 108.800 -0.594 0.000 2.153 51 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.252 51 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.252 51 G C 0.422 175.214 174.900 -0.180 0.000 0.994 51 G CA 0.629 45.476 45.100 -0.422 0.000 0.698 51 G HN 1.089 nan 8.290 nan 0.000 0.521 52 S N -0.452 115.171 115.700 -0.129 0.000 2.568 52 S HA 0.619 5.089 4.470 -0.000 0.000 0.282 52 S C 1.811 176.341 174.600 -0.118 0.000 1.338 52 S CA 0.549 58.687 58.200 -0.105 0.000 1.045 52 S CB 1.624 64.765 63.200 -0.098 0.000 0.873 52 S HN 1.736 nan 8.310 nan 0.000 0.516 53 A N 2.488 125.236 122.820 -0.119 0.000 1.969 53 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 53 A C 2.309 179.792 177.584 -0.168 0.000 1.169 53 A CA 1.526 53.493 52.037 -0.116 0.000 0.635 53 A CB -0.832 18.111 19.000 -0.095 0.000 0.810 53 A HN 0.947 nan 8.150 nan 0.000 0.445 54 Q N -0.671 118.952 119.800 -0.294 0.000 2.083 54 Q HA -0.069 4.271 4.340 -0.000 0.000 0.198 54 Q C 2.092 177.833 176.000 -0.431 0.000 0.969 54 Q CA 1.492 56.950 55.803 -0.576 0.000 0.838 54 Q CB -0.224 27.831 28.738 -1.140 0.000 0.900 54 Q HN 0.482 nan 8.270 nan 0.000 0.436 55 V N 1.360 121.153 119.914 -0.202 0.000 2.427 55 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 55 V C 2.240 178.379 176.094 0.074 0.000 1.051 55 V CA 1.869 64.216 62.300 0.078 0.000 1.048 55 V CB -0.510 31.395 31.823 0.138 0.000 0.666 55 V HN 0.324 nan 8.190 nan 0.000 0.456 56 K N 0.581 120.977 120.400 -0.007 0.000 2.009 56 K HA -0.170 4.149 4.320 -0.000 0.000 0.210 56 K C 2.175 178.791 176.600 0.027 0.000 1.049 56 K CA 1.967 58.253 56.287 -0.001 0.000 0.929 56 K CB -0.726 31.752 32.500 -0.036 0.000 0.714 56 K HN 0.445 nan 8.250 nan 0.000 0.440 57 G N -0.504 108.305 108.800 0.016 0.000 2.418 57 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 57 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 57 G C 1.351 176.327 174.900 0.128 0.000 1.158 57 G CA 1.277 46.406 45.100 0.047 0.000 0.771 57 G HN 0.499 nan 8.290 nan 0.000 0.545 58 H N 0.636 119.772 119.070 0.109 0.000 2.423 58 H HA 0.034 4.590 4.556 -0.000 0.000 0.297 58 H C 2.658 178.087 175.328 0.169 0.000 1.075 58 H CA 1.632 57.820 56.048 0.232 0.000 1.342 58 H CB -0.374 29.668 29.762 0.467 0.000 1.395 58 H HN 0.251 nan 8.280 nan 0.000 0.530 59 G N -0.255 108.620 108.800 0.126 0.000 2.422 59 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 59 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 59 G C 1.887 176.810 174.900 0.039 0.000 1.146 59 G CA 0.763 45.901 45.100 0.064 0.000 0.769 59 G HN 0.567 nan 8.290 nan 0.000 0.547 60 A N 0.800 123.641 122.820 0.036 0.000 1.930 60 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 60 A C 2.309 179.912 177.584 0.032 0.000 1.175 60 A CA 1.915 53.972 52.037 0.033 0.000 0.627 60 A CB -0.307 18.708 19.000 0.026 0.000 0.815 60 A HN 0.385 nan 8.150 nan 0.000 0.443 61 K N -0.426 119.973 120.400 -0.002 0.000 2.025 61 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 61 K C 1.866 178.451 176.600 -0.025 0.000 1.049 61 K CA 1.419 57.697 56.287 -0.014 0.000 0.933 61 K CB -0.374 32.104 32.500 -0.037 0.000 0.714 61 K HN 0.296 nan 8.250 nan 0.000 0.438 62 V N 1.456 121.314 119.914 -0.094 0.000 2.343 62 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 62 V C 2.362 178.508 176.094 0.087 0.000 1.051 62 V CA 2.092 64.377 62.300 -0.024 0.000 1.036 62 V CB -0.736 31.061 31.823 -0.044 0.000 0.654 62 V HN 0.366 nan 8.190 nan 0.000 0.451 63 A N 0.401 123.309 122.820 0.147 0.000 1.898 63 A HA -0.269 4.051 4.320 -0.000 0.000 0.216 63 A C 2.072 179.834 177.584 0.297 0.000 1.181 63 A CA 2.165 54.389 52.037 0.311 0.000 0.620 63 A CB -0.880 18.285 19.000 0.276 0.000 0.819 63 A HN 0.603 nan 8.150 nan 0.000 0.442 64 N N 0.429 119.233 118.700 0.173 0.000 2.061 64 N HA -0.165 4.575 4.740 -0.000 0.000 0.193 64 N C 1.720 177.306 175.510 0.127 0.000 1.030 64 N CA 2.230 55.367 53.050 0.145 0.000 0.856 64 N CB -0.375 38.167 38.487 0.092 0.000 1.023 64 N HN 0.376 nan 8.380 nan 0.000 0.424 65 A N 0.190 123.064 122.820 0.091 0.000 1.933 65 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 65 A C 2.310 179.914 177.584 0.033 0.000 1.175 65 A CA 1.075 53.145 52.037 0.056 0.000 0.628 65 A CB -0.709 18.314 19.000 0.038 0.000 0.814 65 A HN 0.386 nan 8.150 nan 0.000 0.444 66 L N -0.935 120.300 121.223 0.019 0.000 2.156 66 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 66 L C 2.736 179.454 176.870 -0.254 0.000 1.095 66 L CA 1.519 56.280 54.840 -0.131 0.000 0.770 66 L CB -0.848 41.013 42.059 -0.329 0.000 0.914 66 L HN 0.334 nan 8.230 nan 0.000 0.439 67 T N -0.402 114.166 114.554 0.024 0.000 2.674 67 T HA -0.250 4.100 4.350 -0.000 0.000 0.265 67 T C 1.911 176.663 174.700 0.086 0.000 1.039 67 T CA 1.441 63.636 62.100 0.159 0.000 1.150 67 T CB -0.134 68.966 68.868 0.388 0.000 0.864 67 T HN 0.225 nan 8.240 nan 0.000 0.427 68 K N 1.028 121.497 120.400 0.116 0.000 2.034 68 K HA -0.190 4.130 4.320 -0.000 0.000 0.214 68 K C 2.519 179.255 176.600 0.227 0.000 1.051 68 K CA 1.586 57.973 56.287 0.167 0.000 0.931 68 K CB -0.419 32.146 32.500 0.109 0.000 0.715 68 K HN 0.295 nan 8.250 nan 0.000 0.446 69 A N 0.683 123.577 122.820 0.123 0.000 1.865 69 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 69 A C 2.266 179.942 177.584 0.153 0.000 1.191 69 A CA 1.911 54.045 52.037 0.161 0.000 0.623 69 A CB -0.875 18.220 19.000 0.158 0.000 0.826 69 A HN 0.204 nan 8.150 nan 0.000 0.444 70 V N -0.072 119.823 119.914 -0.032 0.000 2.439 70 V HA -0.253 3.867 4.120 -0.000 0.000 0.253 70 V C 2.525 178.561 176.094 -0.097 0.000 1.074 70 V CA 2.021 64.179 62.300 -0.238 0.000 1.076 70 V CB -1.211 30.354 31.823 -0.430 0.000 0.664 70 V HN 0.667 nan 8.190 nan 0.000 0.461 71 G N -2.116 106.667 108.800 -0.030 0.000 2.920 71 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.208 71 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.208 71 G C 0.521 175.239 174.900 -0.303 0.000 1.159 71 G CA 0.063 45.084 45.100 -0.131 0.000 0.784 71 G HN 0.676 nan 8.290 nan 0.000 0.535 72 H N -0.596 118.474 119.070 0.001 0.000 2.674 72 H HA 0.325 4.881 4.556 -0.000 0.000 0.235 72 H C 1.326 176.664 175.328 0.017 0.000 1.330 72 H CA -0.437 55.616 56.048 0.008 0.000 1.052 72 H CB 0.509 30.277 29.762 0.010 0.000 1.954 72 H HN 0.092 nan 8.280 nan 0.000 0.566 73 L N -0.230 121.041 121.223 0.079 0.000 2.376 73 L HA -0.072 4.268 4.340 -0.000 0.000 0.219 73 L C 1.078 177.983 176.870 0.059 0.000 1.133 73 L CA 0.852 55.737 54.840 0.075 0.000 0.816 73 L CB 0.149 42.227 42.059 0.031 0.000 0.933 73 L HN 0.376 nan 8.230 nan 0.000 0.449 74 D N -0.658 119.772 120.400 0.049 0.000 2.249 74 D HA -0.075 4.565 4.640 -0.000 0.000 0.205 74 D C 0.449 176.776 176.300 0.045 0.000 0.962 74 D CA 1.027 55.050 54.000 0.038 0.000 0.860 74 D CB 0.141 40.956 40.800 0.025 0.000 0.955 74 D HN 0.135 nan 8.370 nan 0.000 0.505 75 D N -0.231 120.212 120.400 0.072 0.000 2.517 75 D HA 0.166 4.806 4.640 -0.000 0.000 0.263 75 D C 0.965 177.291 176.300 0.044 0.000 1.233 75 D CA -0.183 53.849 54.000 0.054 0.000 0.849 75 D CB 0.169 41.001 40.800 0.054 0.000 1.261 75 D HN -0.123 nan 8.370 nan 0.000 0.516 76 L N 1.611 122.850 121.223 0.026 0.000 2.072 76 L HA 0.075 4.415 4.340 -0.000 0.000 0.205 76 L C -0.641 176.202 176.870 -0.045 0.000 1.079 76 L CA 0.849 55.687 54.840 -0.004 0.000 0.752 76 L CB -1.042 41.012 42.059 -0.008 0.000 0.906 76 L HN 0.264 nan 8.230 nan 0.000 0.436 77 P HA -0.152 nan 4.420 nan 0.000 0.215 77 P C 1.585 178.851 177.300 -0.056 0.000 1.153 77 P CA 1.762 64.830 63.100 -0.054 0.000 0.853 77 P CB -0.164 31.511 31.700 -0.042 0.000 0.788 78 G N -0.075 108.697 108.800 -0.047 0.000 2.404 78 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.215 78 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.215 78 G C 1.628 176.468 174.900 -0.100 0.000 1.174 78 G CA 0.895 45.962 45.100 -0.054 0.000 0.780 78 G HN 0.333 nan 8.290 nan 0.000 0.537 79 A N -0.051 122.679 122.820 -0.151 0.000 2.014 79 A HA 0.338 4.658 4.320 -0.000 0.000 0.218 79 A C 1.861 179.334 177.584 -0.186 0.000 1.163 79 A CA 0.569 52.431 52.037 -0.292 0.000 0.652 79 A CB -0.122 18.554 19.000 -0.540 0.000 0.808 79 A HN 0.333 nan 8.150 nan 0.000 0.449 80 L N -0.667 120.486 121.223 -0.116 0.000 3.017 80 L HA 0.183 4.523 4.340 -0.000 0.000 0.255 80 L C 1.871 178.706 176.870 -0.059 0.000 1.247 80 L CA 0.009 54.801 54.840 -0.081 0.000 1.038 80 L CB 0.201 42.210 42.059 -0.084 0.000 1.380 80 L HN 0.316 nan 8.230 nan 0.000 0.548 81 S N 0.934 116.598 115.700 -0.060 0.000 2.368 81 S HA -0.237 4.233 4.470 -0.000 0.000 0.226 81 S C 1.802 176.387 174.600 -0.025 0.000 1.044 81 S CA 2.066 60.239 58.200 -0.046 0.000 1.062 81 S CB 0.112 63.285 63.200 -0.047 0.000 0.931 81 S HN 0.584 nan 8.310 nan 0.000 0.440 82 E N 0.213 120.407 120.200 -0.010 0.000 2.152 82 E HA -0.019 4.330 4.350 -0.000 0.000 0.192 82 E C 2.171 178.803 176.600 0.052 0.000 0.983 82 E CA 0.893 57.302 56.400 0.014 0.000 0.818 82 E CB -0.172 29.539 29.700 0.019 0.000 0.758 82 E HN 0.476 nan 8.360 nan 0.000 0.467 83 L N 0.755 122.018 121.223 0.067 0.000 2.109 83 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 83 L C 2.442 179.427 176.870 0.191 0.000 1.086 83 L CA 0.648 55.588 54.840 0.168 0.000 0.760 83 L CB -0.233 41.897 42.059 0.119 0.000 0.910 83 L HN 0.069 nan 8.230 nan 0.000 0.437 84 S N -0.143 115.582 115.700 0.042 0.000 2.359 84 S HA -0.252 4.218 4.470 -0.000 0.000 0.224 84 S C 1.569 176.168 174.600 -0.001 0.000 1.035 84 S CA 1.790 59.977 58.200 -0.021 0.000 1.018 84 S CB -0.356 62.797 63.200 -0.079 0.000 0.876 84 S HN 0.475 nan 8.310 nan 0.000 0.448 85 D N 1.076 121.483 120.400 0.011 0.000 2.104 85 D HA -0.113 4.527 4.640 -0.000 0.000 0.194 85 D C 1.911 178.253 176.300 0.071 0.000 0.994 85 D CA 0.784 54.798 54.000 0.024 0.000 0.830 85 D CB -0.318 40.480 40.800 -0.004 0.000 0.959 85 D HN 0.186 nan 8.370 nan 0.000 0.452 86 L N -0.165 121.102 121.223 0.074 0.000 2.012 86 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 86 L C 1.972 178.829 176.870 -0.022 0.000 1.073 86 L CA 2.056 56.910 54.840 0.024 0.000 0.748 86 L CB -0.725 41.333 42.059 -0.002 0.000 0.891 86 L HN 0.196 nan 8.230 nan 0.000 0.431 87 H N -1.348 117.754 119.070 0.054 0.000 2.384 87 H HA 0.187 4.743 4.556 -0.000 0.000 0.300 87 H C 1.988 177.333 175.328 0.028 0.000 1.057 87 H CA 1.228 57.335 56.048 0.099 0.000 1.370 87 H CB -0.233 29.655 29.762 0.211 0.000 1.417 87 H HN 0.477 nan 8.280 nan 0.000 0.527 88 A N 0.083 122.873 122.820 -0.051 0.000 1.844 88 A HA -0.132 4.187 4.320 -0.000 0.000 0.212 88 A C 2.132 179.671 177.584 -0.075 0.000 1.221 88 A CA 1.390 53.152 52.037 -0.458 0.000 0.607 88 A CB -0.734 17.790 19.000 -0.795 0.000 0.878 88 A HN 0.523 nan 8.150 nan 0.000 0.451 89 H N -0.263 118.763 119.070 -0.073 0.000 2.363 89 H HA 0.006 4.562 4.556 -0.000 0.000 0.301 89 H C 1.520 176.873 175.328 0.042 0.000 1.074 89 H CA 1.624 57.684 56.048 0.020 0.000 1.354 89 H CB 0.154 29.915 29.762 -0.002 0.000 1.397 89 H HN 0.250 nan 8.280 nan 0.000 0.516 90 K N 0.434 120.879 120.400 0.075 0.000 2.099 90 K HA 0.058 4.378 4.320 -0.000 0.000 0.203 90 K C 2.425 179.013 176.600 -0.019 0.000 1.047 90 K CA 0.338 56.636 56.287 0.019 0.000 0.963 90 K CB -0.043 32.492 32.500 0.059 0.000 0.759 90 K HN 0.294 nan 8.250 nan 0.000 0.451 91 L N 0.724 121.951 121.223 0.007 0.000 2.477 91 L HA 0.138 4.478 4.340 -0.000 0.000 0.220 91 L C -0.112 176.836 176.870 0.130 0.000 1.106 91 L CA -0.125 54.729 54.840 0.022 0.000 0.851 91 L CB 0.061 42.100 42.059 -0.032 0.000 0.994 91 L HN 0.100 nan 8.230 nan 0.000 0.462 92 R N 0.223 120.831 120.500 0.179 0.000 3.333 92 R HA -0.126 4.214 4.340 -0.000 0.000 0.256 92 R C -0.582 175.955 176.300 0.395 0.000 1.010 92 R CA 0.169 56.446 56.100 0.294 0.000 0.680 92 R CB -2.884 27.506 30.300 0.149 0.000 1.102 92 R HN 0.078 nan 8.270 nan 0.000 0.440 93 V N 1.408 121.589 119.914 0.445 0.000 2.521 93 V HA 0.004 4.124 4.120 -0.000 0.000 0.286 93 V C 1.285 177.643 176.094 0.440 0.000 1.034 93 V CA -0.312 62.229 62.300 0.401 0.000 1.045 93 V CB 1.155 33.120 31.823 0.237 0.000 0.974 93 V HN 0.177 nan 8.190 nan 0.000 0.480 94 D N 7.084 127.684 120.400 0.332 0.000 2.450 94 D HA 0.075 4.714 4.640 -0.000 0.000 0.247 94 D C -1.471 175.001 176.300 0.287 0.000 1.162 94 D CA -1.601 52.547 54.000 0.248 0.000 0.879 94 D CB 1.844 42.766 40.800 0.203 0.000 1.163 94 D HN 0.246 nan 8.370 nan 0.000 0.472 95 P HA -0.184 nan 4.420 nan 0.000 0.218 95 P C 1.510 178.942 177.300 0.221 0.000 1.146 95 P CA 0.941 64.207 63.100 0.275 0.000 0.813 95 P CB 0.078 31.851 31.700 0.122 0.000 0.778 96 V N -2.132 117.852 119.914 0.116 0.000 2.626 96 V HA -0.225 3.895 4.120 -0.000 0.000 0.252 96 V C 1.639 177.728 176.094 -0.008 0.000 1.067 96 V CA 2.002 64.324 62.300 0.038 0.000 1.081 96 V CB -1.755 30.066 31.823 -0.004 0.000 0.686 96 V HN 0.062 nan 8.190 nan 0.000 0.468 97 N N -0.069 118.626 118.700 -0.008 0.000 2.289 97 N HA -0.033 4.707 4.740 -0.000 0.000 0.184 97 N C 1.540 176.913 175.510 -0.228 0.000 1.016 97 N CA 1.579 54.536 53.050 -0.154 0.000 0.872 97 N CB -0.332 38.001 38.487 -0.256 0.000 0.973 97 N HN 0.573 nan 8.380 nan 0.000 0.433 98 F N 1.466 121.364 119.950 -0.087 0.000 2.186 98 F HA -0.042 4.485 4.527 -0.000 0.000 0.299 98 F C 2.178 177.932 175.800 -0.077 0.000 1.090 98 F CA 0.948 58.899 58.000 -0.082 0.000 1.307 98 F CB -0.038 38.915 39.000 -0.078 0.000 1.019 98 F HN -0.089 nan 8.300 nan 0.000 0.489 99 K N 0.298 120.748 120.400 0.083 0.000 2.097 99 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 99 K C 1.996 178.566 176.600 -0.049 0.000 1.049 99 K CA 1.240 57.535 56.287 0.014 0.000 0.933 99 K CB -0.415 32.070 32.500 -0.024 0.000 0.717 99 K HN 0.298 nan 8.250 nan 0.000 0.442 100 L N 0.550 121.664 121.223 -0.181 0.000 2.017 100 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 100 L C 2.451 179.290 176.870 -0.053 0.000 1.073 100 L CA 0.610 55.247 54.840 -0.339 0.000 0.745 100 L CB -0.494 41.194 42.059 -0.617 0.000 0.894 100 L HN 0.159 nan 8.230 nan 0.000 0.432 101 L N -0.573 120.606 121.223 -0.072 0.000 2.056 101 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 101 L C 2.596 179.482 176.870 0.025 0.000 1.078 101 L CA 1.664 56.479 54.840 -0.041 0.000 0.749 101 L CB -0.560 41.420 42.059 -0.131 0.000 0.901 101 L HN 0.064 nan 8.230 nan 0.000 0.433 102 S N -1.092 114.634 115.700 0.044 0.000 2.353 102 S HA -0.308 4.162 4.470 -0.000 0.000 0.222 102 S C 1.964 176.645 174.600 0.135 0.000 1.035 102 S CA 1.602 59.852 58.200 0.084 0.000 1.025 102 S CB -0.643 62.607 63.200 0.083 0.000 0.902 102 S HN 0.773 nan 8.310 nan 0.000 0.440 103 H N 1.531 120.644 119.070 0.071 0.000 2.353 103 H HA -0.044 4.512 4.556 -0.000 0.000 0.298 103 H C 2.164 177.559 175.328 0.112 0.000 1.103 103 H CA 2.023 58.136 56.048 0.109 0.000 1.293 103 H CB -0.519 29.321 29.762 0.131 0.000 1.372 103 H HN 0.245 nan 8.280 nan 0.000 0.501 104 S N -0.041 115.675 115.700 0.026 0.000 2.370 104 S HA -0.138 4.332 4.470 -0.000 0.000 0.226 104 S C 2.358 176.912 174.600 -0.076 0.000 1.033 104 S CA 1.293 59.461 58.200 -0.053 0.000 1.011 104 S CB -0.388 62.837 63.200 0.041 0.000 0.852 104 S HN 0.350 nan 8.310 nan 0.000 0.457 105 L N 1.092 122.317 121.223 0.004 0.000 2.012 105 L HA -0.134 4.205 4.340 -0.000 0.000 0.210 105 L C 2.275 179.170 176.870 0.042 0.000 1.073 105 L CA 1.153 56.031 54.840 0.063 0.000 0.748 105 L CB -0.569 41.570 42.059 0.133 0.000 0.891 105 L HN 0.302 nan 8.230 nan 0.000 0.431 106 L N -1.291 119.950 121.223 0.030 0.000 2.042 106 L HA -0.223 4.116 4.340 -0.000 0.000 0.210 106 L C 2.537 179.245 176.870 -0.269 0.000 1.076 106 L CA 0.950 55.793 54.840 0.006 0.000 0.749 106 L CB -0.704 41.421 42.059 0.111 0.000 0.893 106 L HN 0.079 nan 8.230 nan 0.000 0.432 107 V N -0.289 119.433 119.914 -0.320 0.000 2.332 107 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 107 V C 2.581 178.469 176.094 -0.344 0.000 1.055 107 V CA 2.471 64.552 62.300 -0.366 0.000 1.038 107 V CB -0.866 30.737 31.823 -0.367 0.000 0.651 107 V HN 0.508 nan 8.190 nan 0.000 0.450 108 T N 0.455 114.863 114.554 -0.244 0.000 2.708 108 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 108 T C 1.879 176.411 174.700 -0.279 0.000 1.037 108 T CA 1.625 63.600 62.100 -0.209 0.000 1.146 108 T CB -0.320 68.500 68.868 -0.080 0.000 0.865 108 T HN 0.319 nan 8.240 nan 0.000 0.435 109 L N 0.860 121.947 121.223 -0.228 0.000 2.046 109 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 109 L C 3.089 179.675 176.870 -0.474 0.000 1.077 109 L CA 1.211 55.934 54.840 -0.194 0.000 0.747 109 L CB -0.763 41.371 42.059 0.125 0.000 0.896 109 L HN 0.241 nan 8.230 nan 0.000 0.432 110 A N -0.742 121.483 122.820 -0.991 0.000 1.902 110 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 110 A C 2.562 179.807 177.584 -0.565 0.000 1.181 110 A CA 2.075 53.393 52.037 -1.198 0.000 0.623 110 A CB -0.727 17.499 19.000 -1.290 0.000 0.818 110 A HN 0.363 nan 8.150 nan 0.000 0.443 111 S N -1.496 113.894 115.700 -0.515 0.000 2.382 111 S HA -0.194 4.276 4.470 -0.000 0.000 0.228 111 S C 1.895 176.169 174.600 -0.544 0.000 1.027 111 S CA 1.554 59.449 58.200 -0.507 0.000 0.991 111 S CB -0.464 62.376 63.200 -0.600 0.000 0.823 111 S HN 0.735 nan 8.310 nan 0.000 0.469 112 H N -0.605 118.236 119.070 -0.381 0.000 2.582 112 H HA 0.343 4.898 4.556 -0.000 0.000 0.269 112 H C 0.359 175.575 175.328 -0.186 0.000 0.962 112 H CA 0.447 56.284 56.048 -0.351 0.000 1.230 112 H CB 0.273 29.609 29.762 -0.711 0.000 1.445 112 H HN 0.319 nan 8.280 nan 0.000 0.528 113 L N 2.905 124.098 121.223 -0.051 0.000 2.999 113 L HA 0.174 4.514 4.340 -0.000 0.000 0.263 113 L C -1.555 175.348 176.870 0.055 0.000 1.320 113 L CA -1.120 53.746 54.840 0.043 0.000 0.913 113 L CB 1.127 43.265 42.059 0.133 0.000 1.296 113 L HN -0.018 nan 8.230 nan 0.000 0.546 114 P HA -0.128 nan 4.420 nan 0.000 0.218 114 P C 0.770 178.113 177.300 0.071 0.000 1.149 114 P CA 1.277 64.383 63.100 0.010 0.000 0.817 114 P CB 0.262 31.941 31.700 -0.036 0.000 0.785 115 N N 0.168 118.903 118.700 0.060 0.000 2.216 115 N HA -0.082 4.657 4.740 -0.000 0.000 0.183 115 N C 1.113 176.673 175.510 0.083 0.000 1.017 115 N CA 1.074 54.162 53.050 0.062 0.000 0.861 115 N CB -0.422 38.091 38.487 0.042 0.000 0.986 115 N HN 0.201 nan 8.380 nan 0.000 0.428 116 D N -0.223 120.241 120.400 0.106 0.000 2.348 116 D HA -0.001 4.639 4.640 -0.000 0.000 0.211 116 D C -0.075 176.313 176.300 0.147 0.000 0.998 116 D CA 0.000 54.065 54.000 0.109 0.000 0.873 116 D CB -0.159 40.703 40.800 0.104 0.000 0.925 116 D HN 0.111 nan 8.370 nan 0.000 0.524 117 F N 2.905 122.870 119.950 0.026 0.000 2.640 117 F HA 0.084 4.611 4.527 0.000 0.000 0.354 117 F C 0.936 176.766 175.800 0.051 0.000 1.213 117 F CA -0.561 57.458 58.000 0.031 0.000 1.314 117 F CB -0.381 38.615 39.000 -0.007 0.000 1.679 117 F HN -0.271 nan 8.300 nan 0.000 0.622 118 T N 0.792 115.346 114.554 -0.000 0.000 2.766 118 T HA 0.191 4.541 4.350 -0.000 0.000 0.295 118 T C -1.544 173.132 174.700 -0.040 0.000 1.024 118 T CA -1.438 60.666 62.100 0.007 0.000 1.018 118 T CB 1.052 69.919 68.868 -0.001 0.000 1.002 118 T HN 0.132 nan 8.240 nan 0.000 0.532 119 P HA -0.066 nan 4.420 nan 0.000 0.216 119 P C 1.692 178.960 177.300 -0.054 0.000 1.153 119 P CA 1.626 64.726 63.100 -0.000 0.000 0.858 119 P CB -0.345 31.356 31.700 0.002 0.000 0.789 120 A N -0.724 122.066 122.820 -0.050 0.000 1.877 120 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 120 A C 2.359 179.898 177.584 -0.075 0.000 1.186 120 A CA 1.869 53.875 52.037 -0.053 0.000 0.620 120 A CB -1.666 17.314 19.000 -0.034 0.000 0.822 120 A HN 0.036 nan 8.150 nan 0.000 0.443 121 V N -0.468 119.377 119.914 -0.116 0.000 2.358 121 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 121 V C 2.384 178.313 176.094 -0.276 0.000 1.047 121 V CA 2.259 64.458 62.300 -0.169 0.000 1.035 121 V CB -1.063 30.658 31.823 -0.170 0.000 0.658 121 V HN 0.852 nan 8.190 nan 0.000 0.452 122 H N 0.315 119.025 119.070 -0.600 0.000 2.289 122 H HA -0.246 4.310 4.556 -0.000 0.000 0.296 122 H C 2.245 177.460 175.328 -0.189 0.000 1.091 122 H CA 1.716 57.398 56.048 -0.610 0.000 1.274 122 H CB 0.053 29.561 29.762 -0.423 0.000 1.364 122 H HN 0.424 nan 8.280 nan 0.000 0.490 123 A N -0.085 122.724 122.820 -0.018 0.000 1.902 123 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 123 A C 2.579 180.180 177.584 0.029 0.000 1.181 123 A CA 1.715 53.734 52.037 -0.030 0.000 0.623 123 A CB -0.655 18.300 19.000 -0.074 0.000 0.818 123 A HN 0.504 nan 8.150 nan 0.000 0.443 124 S N -0.133 115.576 115.700 0.015 0.000 2.383 124 S HA -0.049 4.421 4.470 -0.000 0.000 0.227 124 S C 1.787 176.451 174.600 0.106 0.000 1.026 124 S CA 1.322 59.546 58.200 0.040 0.000 0.981 124 S CB -0.400 62.803 63.200 0.006 0.000 0.818 124 S HN 0.505 nan 8.310 nan 0.000 0.472 125 L N 1.049 122.340 121.223 0.112 0.000 2.093 125 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 125 L C 2.329 179.357 176.870 0.263 0.000 1.085 125 L CA 1.275 56.250 54.840 0.226 0.000 0.755 125 L CB -0.500 41.685 42.059 0.210 0.000 0.904 125 L HN 0.269 nan 8.230 nan 0.000 0.435 126 D N 0.199 120.729 120.400 0.216 0.000 2.117 126 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 126 D C 2.160 178.532 176.300 0.120 0.000 0.987 126 D CA 1.313 55.424 54.000 0.186 0.000 0.829 126 D CB 0.202 41.119 40.800 0.194 0.000 0.961 126 D HN 0.104 nan 8.370 nan 0.000 0.460 127 K N -0.759 119.707 120.400 0.111 0.000 2.057 127 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 127 K C 2.021 178.680 176.600 0.097 0.000 1.049 127 K CA 0.927 57.263 56.287 0.080 0.000 0.931 127 K CB -0.331 32.210 32.500 0.069 0.000 0.714 127 K HN 0.207 nan 8.250 nan 0.000 0.440 128 F N 1.969 121.920 119.950 0.002 0.000 2.069 128 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 128 F C 1.686 177.472 175.800 -0.023 0.000 1.113 128 F CA 1.405 59.393 58.000 -0.020 0.000 1.214 128 F CB -0.388 38.594 39.000 -0.029 0.000 0.978 128 F HN -0.125 nan 8.300 nan 0.000 0.474 129 L N 0.048 121.099 121.223 -0.288 0.000 2.093 129 L HA -0.139 4.200 4.340 -0.000 0.000 0.208 129 L C 2.796 179.539 176.870 -0.212 0.000 1.085 129 L CA 1.050 55.670 54.840 -0.366 0.000 0.755 129 L CB -1.158 40.844 42.059 -0.094 0.000 0.904 129 L HN 0.303 nan 8.230 nan 0.000 0.435 130 A N -0.732 122.027 122.820 -0.101 0.000 1.930 130 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 130 A C 2.505 180.017 177.584 -0.119 0.000 1.175 130 A CA 1.918 53.910 52.037 -0.075 0.000 0.627 130 A CB -0.443 18.543 19.000 -0.023 0.000 0.815 130 A HN 0.360 nan 8.150 nan 0.000 0.443 131 S N -0.398 115.223 115.700 -0.132 0.000 2.355 131 S HA -0.116 4.354 4.470 -0.000 0.000 0.222 131 S C 1.917 176.402 174.600 -0.191 0.000 1.031 131 S CA 1.365 59.490 58.200 -0.124 0.000 0.993 131 S CB -0.489 62.675 63.200 -0.059 0.000 0.859 131 S HN 0.334 nan 8.310 nan 0.000 0.453 132 V N 1.948 121.678 119.914 -0.308 0.000 2.287 132 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 132 V C 2.450 178.370 176.094 -0.291 0.000 1.053 132 V CA 1.967 64.071 62.300 -0.326 0.000 1.027 132 V CB -1.006 30.517 31.823 -0.501 0.000 0.646 132 V HN 0.429 nan 8.190 nan 0.000 0.447 133 S N -0.341 115.195 115.700 -0.274 0.000 2.374 133 S HA -0.242 4.228 4.470 -0.000 0.000 0.227 133 S C 2.056 176.361 174.600 -0.491 0.000 1.037 133 S CA 2.087 60.053 58.200 -0.389 0.000 1.024 133 S CB -0.486 62.607 63.200 -0.177 0.000 0.861 133 S HN 0.710 nan 8.310 nan 0.000 0.456 134 T N 1.881 116.261 114.554 -0.290 0.000 2.777 134 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 134 T C 1.938 176.499 174.700 -0.231 0.000 1.040 134 T CA 1.208 63.175 62.100 -0.222 0.000 1.141 134 T CB -0.342 68.445 68.868 -0.134 0.000 0.868 134 T HN 0.215 nan 8.240 nan 0.000 0.444 135 V N 1.710 121.488 119.914 -0.227 0.000 2.307 135 V HA -0.057 4.063 4.120 -0.000 0.000 0.245 135 V C 2.435 178.380 176.094 -0.248 0.000 1.045 135 V CA 1.332 63.516 62.300 -0.194 0.000 1.024 135 V CB -0.709 31.022 31.823 -0.154 0.000 0.651 135 V HN 0.456 nan 8.190 nan 0.000 0.449 136 L N 0.890 121.908 121.223 -0.343 0.000 2.353 136 L HA -0.090 4.250 4.340 -0.000 0.000 0.220 136 L C 2.027 178.606 176.870 -0.484 0.000 1.133 136 L CA 1.763 56.368 54.840 -0.392 0.000 0.798 136 L CB -0.938 40.847 42.059 -0.457 0.000 0.922 136 L HN 0.588 nan 8.230 nan 0.000 0.445 137 T N -5.313 108.919 114.554 -0.536 0.000 3.214 137 T HA 0.105 4.454 4.350 -0.000 0.000 0.264 137 T C 1.350 175.871 174.700 -0.297 0.000 1.012 137 T CA 0.280 62.119 62.100 -0.435 0.000 0.901 137 T CB 0.284 68.990 68.868 -0.269 0.000 1.070 137 T HN 0.280 nan 8.240 nan 0.000 0.561 138 S N 0.557 116.084 115.700 -0.289 0.000 2.502 138 S HA 0.297 4.767 4.470 -0.000 0.000 0.215 138 S C 0.872 175.404 174.600 -0.113 0.000 1.009 138 S CA -0.430 57.686 58.200 -0.139 0.000 0.908 138 S CB -0.165 62.965 63.200 -0.116 0.000 0.801 138 S HN 0.380 nan 8.310 nan 0.000 0.505 139 K N 1.242 121.510 120.400 -0.220 0.000 3.122 139 K HA 0.392 4.712 4.320 -0.000 0.000 0.193 139 K C -1.381 175.173 176.600 -0.076 0.000 1.141 139 K CA -0.429 55.792 56.287 -0.109 0.000 0.975 139 K CB 0.364 32.811 32.500 -0.089 0.000 1.173 139 K HN 0.284 nan 8.250 nan 0.000 0.546 140 Y N 0.594 120.931 120.300 0.061 0.000 2.295 140 Y HA 0.220 4.770 4.550 -0.000 0.000 0.331 140 Y C 1.460 177.425 175.900 0.108 0.000 1.311 140 Y CA -0.714 57.434 58.100 0.080 0.000 1.430 140 Y CB 0.398 38.881 38.460 0.037 0.000 1.339 140 Y HN 0.184 nan 8.280 nan 0.000 0.552 141 R N 0.000 120.681 120.500 0.301 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.225 56.100 0.209 0.000 0.921 141 R CB 0.000 30.359 30.300 0.098 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535