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 2qu0_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKSNV KAAWGKVGGN AGAYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGE KVAAALTKAV GHLDDLPGTL SDLSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHSLLVTLA CHLPNDFTPA VHASLDKFLA NVSTVLTSKY 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 0.000 176.104 176.094 0.017 0.000 1.182 1 V CA 0.000 62.307 62.300 0.012 0.000 1.235 1 V CB 0.000 31.833 31.823 0.016 0.000 1.184 2 L N 3.233 124.469 121.223 0.022 0.000 2.296 2 L HA 0.773 5.113 4.340 0.000 0.000 0.286 2 L C 0.483 177.360 176.870 0.010 0.000 1.023 2 L CA -0.162 54.691 54.840 0.022 0.000 0.812 2 L CB 1.679 43.758 42.059 0.033 0.000 1.223 2 L HN 0.871 nan 8.230 nan 0.000 0.421 3 S N 1.612 117.315 115.700 0.005 0.000 2.600 3 S HA 0.275 4.745 4.470 0.000 0.000 0.265 3 S C 1.292 175.890 174.600 -0.003 0.000 1.325 3 S CA -0.072 58.128 58.200 0.000 0.000 1.002 3 S CB 1.579 64.778 63.200 -0.002 0.000 0.921 3 S HN 0.718 nan 8.310 nan 0.000 0.554 4 A N 1.880 124.698 122.820 -0.004 0.000 1.986 4 A HA -0.003 4.317 4.320 0.000 0.000 0.220 4 A C 2.383 179.961 177.584 -0.011 0.000 1.171 4 A CA 2.119 54.152 52.037 -0.007 0.000 0.640 4 A CB -1.717 17.279 19.000 -0.006 0.000 0.811 4 A HN 1.352 nan 8.150 nan 0.000 0.451 5 A N 0.166 122.980 122.820 -0.009 0.000 1.858 5 A HA -0.208 4.112 4.320 0.000 0.000 0.216 5 A C 1.803 179.379 177.584 -0.014 0.000 1.190 5 A CA 1.804 53.834 52.037 -0.011 0.000 0.617 5 A CB -0.663 18.331 19.000 -0.010 0.000 0.827 5 A HN 0.505 nan 8.150 nan 0.000 0.443 6 D N -0.016 120.378 120.400 -0.011 0.000 2.133 6 D HA -0.170 4.470 4.640 0.000 0.000 0.195 6 D C 1.894 178.176 176.300 -0.030 0.000 0.997 6 D CA 1.562 55.556 54.000 -0.010 0.000 0.840 6 D CB -0.314 40.490 40.800 0.007 0.000 0.947 6 D HN 0.509 nan 8.370 nan 0.000 0.452 7 K N 0.581 120.961 120.400 -0.033 0.000 2.026 7 K HA -0.046 4.274 4.320 0.000 0.000 0.208 7 K C 2.413 178.977 176.600 -0.060 0.000 1.048 7 K CA 0.913 57.166 56.287 -0.057 0.000 0.929 7 K CB -0.101 32.376 32.500 -0.038 0.000 0.713 7 K HN -0.029 nan 8.250 nan 0.000 0.439 8 S N 1.322 117.001 115.700 -0.036 0.000 2.368 8 S HA -0.127 4.343 4.470 0.000 0.000 0.225 8 S C 1.649 176.234 174.600 -0.026 0.000 1.030 8 S CA 1.392 59.575 58.200 -0.027 0.000 0.999 8 S CB -0.376 62.814 63.200 -0.017 0.000 0.844 8 S HN 0.363 nan 8.310 nan 0.000 0.459 9 N N 0.511 119.196 118.700 -0.026 0.000 2.120 9 N HA -0.079 4.661 4.740 0.000 0.000 0.188 9 N C 1.576 177.071 175.510 -0.024 0.000 1.024 9 N CA 1.141 54.181 53.050 -0.018 0.000 0.852 9 N CB -0.109 38.367 38.487 -0.019 0.000 1.003 9 N HN 0.126 nan 8.380 nan 0.000 0.424 10 V N 1.544 121.411 119.914 -0.078 0.000 2.453 10 V HA -0.155 3.965 4.120 0.000 0.000 0.247 10 V C 2.142 178.172 176.094 -0.108 0.000 1.048 10 V CA 1.343 63.545 62.300 -0.163 0.000 1.049 10 V CB -0.305 31.263 31.823 -0.424 0.000 0.672 10 V HN 0.252 nan 8.190 nan 0.000 0.457 11 K N 0.521 120.868 120.400 -0.088 0.000 2.057 11 K HA -0.109 4.211 4.320 0.000 0.000 0.207 11 K C 2.240 178.858 176.600 0.030 0.000 1.049 11 K CA 1.669 57.934 56.287 -0.036 0.000 0.931 11 K CB -0.545 31.930 32.500 -0.042 0.000 0.714 11 K HN 0.480 nan 8.250 nan 0.000 0.440 12 A N 1.215 124.050 122.820 0.025 0.000 1.930 12 A HA 0.060 4.380 4.320 0.000 0.000 0.215 12 A C 2.374 180.002 177.584 0.074 0.000 1.176 12 A CA 1.493 53.554 52.037 0.039 0.000 0.632 12 A CB -0.381 18.634 19.000 0.024 0.000 0.819 12 A HN 0.282 nan 8.150 nan 0.000 0.445 13 A N -1.036 121.848 122.820 0.107 0.000 1.845 13 A HA -0.175 4.145 4.320 0.000 0.000 0.215 13 A C 2.174 179.895 177.584 0.229 0.000 1.195 13 A CA 1.300 53.438 52.037 0.169 0.000 0.616 13 A CB -1.085 18.038 19.000 0.205 0.000 0.832 13 A HN 0.789 nan 8.150 nan 0.000 0.443 14 W N 0.570 121.872 121.300 0.004 0.000 2.335 14 W HA -0.192 4.468 4.660 -0.000 0.000 0.311 14 W C 2.268 178.790 176.519 0.005 0.000 1.213 14 W CA 1.476 58.827 57.345 0.010 0.000 1.274 14 W CB -0.474 28.960 29.460 -0.042 0.000 1.148 14 W HN 0.438 nan 8.180 nan 0.000 0.498 15 G N 0.938 109.807 108.800 0.115 0.000 2.599 15 G HA2 -0.373 3.587 3.960 0.000 0.000 0.219 15 G HA3 -0.373 3.587 3.960 0.000 0.000 0.219 15 G C 1.468 176.339 174.900 -0.048 0.000 1.193 15 G CA 1.605 46.709 45.100 0.007 0.000 0.778 15 G HN 0.263 nan 8.290 nan 0.000 0.589 16 K N -0.184 120.212 120.400 -0.008 0.000 2.209 16 K HA 0.024 4.344 4.320 0.000 0.000 0.204 16 K C 2.546 179.116 176.600 -0.050 0.000 1.048 16 K CA 0.756 57.036 56.287 -0.011 0.000 0.940 16 K CB -0.149 32.371 32.500 0.033 0.000 0.729 16 K HN 0.253 nan 8.250 nan 0.000 0.451 17 V N 0.840 120.685 119.914 -0.114 0.000 2.392 17 V HA -0.209 3.911 4.120 0.000 0.000 0.249 17 V C 1.643 177.560 176.094 -0.296 0.000 1.059 17 V CA 1.590 63.763 62.300 -0.211 0.000 1.051 17 V CB -1.387 30.146 31.823 -0.483 0.000 0.658 17 V HN 0.660 nan 8.190 nan 0.000 0.455 18 G N 0.353 108.980 108.800 -0.288 0.000 2.602 18 G HA2 -0.307 3.653 3.960 0.000 0.000 0.306 18 G HA3 -0.307 3.653 3.960 0.000 0.000 0.306 18 G C 0.926 175.643 174.900 -0.305 0.000 1.301 18 G CA 0.271 45.225 45.100 -0.242 0.000 0.974 18 G HN 1.056 nan 8.290 nan 0.000 0.547 19 G N -0.183 108.475 108.800 -0.236 0.000 2.916 19 G HA2 0.127 4.087 3.960 0.000 0.000 0.205 19 G HA3 0.127 4.087 3.960 0.000 0.000 0.205 19 G C 0.996 175.706 174.900 -0.317 0.000 1.163 19 G CA 1.118 46.078 45.100 -0.234 0.000 0.821 19 G HN 0.571 nan 8.290 nan 0.000 0.515 20 N N 0.483 118.898 118.700 -0.475 0.000 2.268 20 N HA 0.220 4.960 4.740 0.000 0.000 0.204 20 N C 2.006 176.981 175.510 -0.891 0.000 1.124 20 N CA 0.445 53.048 53.050 -0.744 0.000 0.838 20 N CB 0.481 38.303 38.487 -1.109 0.000 0.994 20 N HN 0.236 nan 8.380 nan 0.000 0.489 21 A N 0.725 123.187 122.820 -0.597 0.000 1.865 21 A HA -0.077 4.243 4.320 0.000 0.000 0.217 21 A C 2.300 179.743 177.584 -0.235 0.000 1.191 21 A CA 2.004 53.754 52.037 -0.478 0.000 0.623 21 A CB -1.202 17.565 19.000 -0.388 0.000 0.826 21 A HN 0.327 nan 8.150 nan 0.000 0.444 22 G N -0.884 107.811 108.800 -0.175 0.000 2.432 22 G HA2 0.044 4.004 3.960 0.000 0.000 0.219 22 G HA3 0.044 4.004 3.960 0.000 0.000 0.219 22 G C 1.693 176.540 174.900 -0.089 0.000 1.135 22 G CA 1.422 46.474 45.100 -0.080 0.000 0.767 22 G HN 0.836 nan 8.290 nan 0.000 0.550 23 A N 0.310 123.006 122.820 -0.206 0.000 1.908 23 A HA -0.032 4.288 4.320 0.000 0.000 0.218 23 A C 2.238 179.826 177.584 0.006 0.000 1.181 23 A CA 1.651 53.585 52.037 -0.170 0.000 0.627 23 A CB -0.541 18.250 19.000 -0.348 0.000 0.818 23 A HN 0.381 nan 8.150 nan 0.000 0.445 24 Y N -0.361 119.875 120.300 -0.107 0.000 2.365 24 Y HA 0.122 4.672 4.550 -0.000 0.000 0.293 24 Y C 2.755 178.669 175.900 0.023 0.000 1.119 24 Y CA -0.049 58.008 58.100 -0.071 0.000 1.203 24 Y CB -1.446 36.948 38.460 -0.109 0.000 1.026 24 Y HN 0.287 nan 8.280 nan 0.000 0.549 25 G N -0.158 108.760 108.800 0.196 0.000 2.432 25 G HA2 -0.161 3.799 3.960 0.000 0.000 0.219 25 G HA3 -0.161 3.799 3.960 0.000 0.000 0.219 25 G C 1.914 176.877 174.900 0.104 0.000 1.135 25 G CA 1.005 46.197 45.100 0.153 0.000 0.767 25 G HN 0.434 nan 8.290 nan 0.000 0.550 26 A N 0.718 123.599 122.820 0.101 0.000 1.873 26 A HA -0.000 4.320 4.320 0.000 0.000 0.215 26 A C 2.132 179.790 177.584 0.122 0.000 1.186 26 A CA 1.967 54.070 52.037 0.109 0.000 0.616 26 A CB -0.419 18.635 19.000 0.091 0.000 0.823 26 A HN 0.460 nan 8.150 nan 0.000 0.442 27 E N -0.180 120.102 120.200 0.136 0.000 2.047 27 E HA -0.074 4.276 4.350 0.000 0.000 0.191 27 E C 2.179 178.819 176.600 0.067 0.000 0.987 27 E CA 0.980 57.459 56.400 0.131 0.000 0.799 27 E CB -0.304 29.494 29.700 0.163 0.000 0.752 27 E HN 0.492 nan 8.360 nan 0.000 0.449 28 A N 1.386 124.243 122.820 0.062 0.000 1.896 28 A HA -0.262 4.058 4.320 0.000 0.000 0.220 28 A C 2.224 179.775 177.584 -0.056 0.000 1.206 28 A CA 1.870 53.916 52.037 0.015 0.000 0.647 28 A CB -1.040 17.991 19.000 0.051 0.000 0.828 28 A HN 0.358 nan 8.150 nan 0.000 0.455 29 L N -1.245 119.933 121.223 -0.076 0.000 1.989 29 L HA -0.245 4.095 4.340 0.000 0.000 0.211 29 L C 2.773 179.437 176.870 -0.343 0.000 1.071 29 L CA 2.011 56.676 54.840 -0.291 0.000 0.749 29 L CB -0.638 41.346 42.059 -0.123 0.000 0.890 29 L HN 0.549 nan 8.230 nan 0.000 0.431 30 E N 0.187 120.397 120.200 0.016 0.000 2.049 30 E HA -0.274 4.076 4.350 0.000 0.000 0.198 30 E C 2.364 179.001 176.600 0.062 0.000 1.007 30 E CA 1.598 58.094 56.400 0.160 0.000 0.809 30 E CB 0.043 29.823 29.700 0.134 0.000 0.749 30 E HN 0.385 nan 8.360 nan 0.000 0.450 31 R N -0.010 120.484 120.500 -0.010 0.000 2.096 31 R HA -0.127 4.213 4.340 0.000 0.000 0.235 31 R C 2.504 178.784 176.300 -0.033 0.000 1.127 31 R CA 1.603 57.681 56.100 -0.036 0.000 0.968 31 R CB -0.343 29.926 30.300 -0.052 0.000 0.861 31 R HN 0.313 nan 8.270 nan 0.000 0.440 32 M N 0.181 119.760 119.600 -0.035 0.000 2.065 32 M HA -0.194 4.286 4.480 0.000 0.000 0.259 32 M C 1.363 177.741 176.300 0.128 0.000 1.069 32 M CA 1.824 57.166 55.300 0.069 0.000 1.110 32 M CB -0.102 32.442 32.600 -0.094 0.000 1.328 32 M HN 0.009 nan 8.290 nan 0.000 0.405 33 F N 0.900 120.912 119.950 0.104 0.000 2.091 33 F HA -0.225 4.303 4.527 0.000 0.000 0.299 33 F C 2.177 177.993 175.800 0.028 0.000 1.103 33 F CA 1.547 59.593 58.000 0.077 0.000 1.228 33 F CB -1.192 37.828 39.000 0.034 0.000 0.984 33 F HN 0.176 nan 8.300 nan 0.000 0.477 34 L N -1.564 119.763 121.223 0.172 0.000 2.109 34 L HA -0.157 4.183 4.340 0.000 0.000 0.207 34 L C 2.471 179.297 176.870 -0.073 0.000 1.086 34 L CA 1.092 55.955 54.840 0.037 0.000 0.760 34 L CB -0.651 41.402 42.059 -0.010 0.000 0.910 34 L HN 0.024 nan 8.230 nan 0.000 0.437 35 S N -0.815 114.756 115.700 -0.215 0.000 2.387 35 S HA 0.023 4.493 4.470 0.000 0.000 0.226 35 S C 0.274 174.489 174.600 -0.642 0.000 1.026 35 S CA 0.861 58.723 58.200 -0.562 0.000 0.972 35 S CB 0.027 62.641 63.200 -0.977 0.000 0.814 35 S HN 0.201 nan 8.310 nan 0.000 0.477 36 F N 0.468 120.469 119.950 0.083 0.000 2.564 36 F HA 0.416 4.943 4.527 -0.000 0.000 0.368 36 F C -2.253 173.619 175.800 0.121 0.000 1.127 36 F CA -2.401 55.650 58.000 0.085 0.000 1.170 36 F CB 0.928 39.972 39.000 0.073 0.000 1.397 36 F HN -0.076 nan 8.300 nan 0.000 0.493 37 P HA -0.220 nan 4.420 nan 0.000 0.217 37 P C 1.853 179.274 177.300 0.201 0.000 1.148 37 P CA 2.102 65.309 63.100 0.180 0.000 0.834 37 P CB -0.011 31.755 31.700 0.109 0.000 0.783 38 T N -4.137 110.537 114.554 0.200 0.000 2.929 38 T HA -0.155 4.195 4.350 0.000 0.000 0.271 38 T C 1.622 176.465 174.700 0.238 0.000 1.085 38 T CA 1.862 64.065 62.100 0.171 0.000 1.125 38 T CB -1.697 67.255 68.868 0.140 0.000 0.874 38 T HN 0.231 nan 8.240 nan 0.000 0.494 39 T N 0.026 114.774 114.554 0.323 0.000 2.951 39 T HA 0.093 4.443 4.350 0.000 0.000 0.268 39 T C 1.810 176.874 174.700 0.606 0.000 1.073 39 T CA 0.552 62.916 62.100 0.439 0.000 1.134 39 T CB -0.404 68.662 68.868 0.330 0.000 0.884 39 T HN 0.424 nan 8.240 nan 0.000 0.479 40 K N 1.499 122.200 120.400 0.502 0.000 2.286 40 K HA -0.105 4.215 4.320 0.000 0.000 0.203 40 K C 2.389 179.129 176.600 0.234 0.000 1.045 40 K CA 1.734 58.211 56.287 0.317 0.000 0.935 40 K CB -0.495 32.052 32.500 0.079 0.000 0.737 40 K HN 0.684 nan 8.250 nan 0.000 0.460 41 T N -2.481 112.160 114.554 0.145 0.000 3.160 41 T HA -0.050 4.300 4.350 0.000 0.000 0.257 41 T C 1.222 175.800 174.700 -0.202 0.000 1.147 41 T CA 0.425 62.490 62.100 -0.058 0.000 1.064 41 T CB -0.196 68.581 68.868 -0.152 0.000 0.949 41 T HN 0.165 nan 8.240 nan 0.000 0.526 42 Y N 0.267 120.530 120.300 -0.062 0.000 2.466 42 Y HA 0.423 4.973 4.550 0.000 0.000 0.272 42 Y C 0.237 175.735 175.900 -0.669 0.000 1.169 42 Y CA -0.850 57.042 58.100 -0.346 0.000 1.285 42 Y CB 0.127 38.314 38.460 -0.455 0.000 1.078 42 Y HN 0.267 nan 8.280 nan 0.000 0.523 43 F N 0.152 120.051 119.950 -0.084 0.000 2.577 43 F HA 0.347 4.874 4.527 0.000 0.000 0.342 43 F C -1.901 173.740 175.800 -0.266 0.000 1.479 43 F CA -2.140 55.598 58.000 -0.438 0.000 1.110 43 F CB 0.643 39.170 39.000 -0.787 0.000 1.306 43 F HN -0.125 nan 8.300 nan 0.000 0.554 44 P HA -0.157 nan 4.420 nan 0.000 0.223 44 P C 0.794 178.180 177.300 0.144 0.000 1.151 44 P CA 1.516 64.667 63.100 0.086 0.000 0.787 44 P CB -0.300 31.446 31.700 0.077 0.000 0.788 45 H N -3.812 115.325 119.070 0.112 0.000 2.536 45 H HA 0.340 4.896 4.556 -0.000 0.000 0.276 45 H C 0.357 175.922 175.328 0.396 0.000 1.019 45 H CA -0.622 55.539 56.048 0.188 0.000 1.159 45 H CB -0.962 28.896 29.762 0.161 0.000 1.373 45 H HN 0.067 nan 8.280 nan 0.000 0.584 46 F N 0.827 120.647 119.950 -0.218 0.000 2.483 46 F HA 0.197 4.724 4.527 -0.000 0.000 0.329 46 F C 0.120 175.844 175.800 -0.128 0.000 1.064 46 F CA -1.578 56.309 58.000 -0.189 0.000 0.986 46 F CB 1.455 40.297 39.000 -0.263 0.000 1.218 46 F HN 0.125 nan 8.300 nan 0.000 0.484 47 D N 2.410 122.797 120.400 -0.021 0.000 2.317 47 D HA 0.235 4.875 4.640 0.000 0.000 0.234 47 D C -0.021 176.236 176.300 -0.072 0.000 1.112 47 D CA -0.048 53.923 54.000 -0.048 0.000 0.840 47 D CB 1.091 41.851 40.800 -0.066 0.000 1.078 47 D HN 0.429 nan 8.370 nan 0.000 0.486 48 L N 2.456 123.625 121.223 -0.091 0.000 2.653 48 L HA 0.137 4.477 4.340 0.000 0.000 0.231 48 L C 0.838 177.666 176.870 -0.071 0.000 1.153 48 L CA -0.196 54.543 54.840 -0.167 0.000 0.933 48 L CB -0.190 41.654 42.059 -0.358 0.000 1.175 48 L HN 0.275 nan 8.230 nan 0.000 0.473 49 S N -2.423 113.264 115.700 -0.022 0.000 2.661 49 S HA 0.206 4.676 4.470 0.000 0.000 0.265 49 S C -0.025 174.639 174.600 0.107 0.000 1.225 49 S CA -0.688 57.531 58.200 0.031 0.000 0.986 49 S CB 0.729 63.943 63.200 0.024 0.000 1.008 49 S HN 0.090 nan 8.310 nan 0.000 0.565 50 H N 0.216 119.287 119.070 0.002 0.000 2.848 50 H HA 0.391 4.947 4.556 -0.000 0.000 0.341 50 H C 1.608 176.937 175.328 0.002 0.000 1.060 50 H CA 0.841 56.897 56.048 0.013 0.000 1.444 50 H CB 0.030 29.801 29.762 0.015 0.000 1.446 50 H HN 0.997 nan 8.280 nan 0.000 0.583 51 G N 2.905 111.672 108.800 -0.054 0.000 2.220 51 G HA2 -0.332 3.628 3.960 0.000 0.000 0.269 51 G HA3 -0.332 3.628 3.960 0.000 0.000 0.269 51 G C 0.596 175.462 174.900 -0.056 0.000 0.977 51 G CA 0.774 45.792 45.100 -0.136 0.000 0.634 51 G HN 0.973 nan 8.290 nan 0.000 0.539 52 S N 0.726 116.414 115.700 -0.019 0.000 3.225 52 S HA 0.299 4.769 4.470 0.000 0.000 0.378 52 S C 2.112 176.661 174.600 -0.085 0.000 1.190 52 S CA 0.947 59.113 58.200 -0.057 0.000 1.104 52 S CB 0.226 63.386 63.200 -0.067 0.000 0.795 52 S HN 1.934 nan 8.310 nan 0.000 0.517 53 A N 5.529 128.295 122.820 -0.091 0.000 1.969 53 A HA -0.286 4.035 4.320 0.000 0.000 0.223 53 A C 2.208 179.708 177.584 -0.141 0.000 1.218 53 A CA 2.412 54.392 52.037 -0.095 0.000 0.667 53 A CB -0.884 18.065 19.000 -0.085 0.000 0.826 53 A HN 0.974 nan 8.150 nan 0.000 0.472 54 Q N -0.894 118.751 119.800 -0.259 0.000 2.050 54 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 54 Q C 2.279 178.025 176.000 -0.423 0.000 0.980 54 Q CA 1.741 57.229 55.803 -0.524 0.000 0.840 54 Q CB -0.449 27.711 28.738 -0.964 0.000 0.898 54 Q HN 0.582 nan 8.270 nan 0.000 0.424 55 V N 1.932 121.717 119.914 -0.215 0.000 2.261 55 V HA -0.272 3.848 4.120 0.000 0.000 0.246 55 V C 2.229 178.382 176.094 0.099 0.000 1.047 55 V CA 1.711 64.056 62.300 0.075 0.000 1.015 55 V CB -0.706 31.211 31.823 0.156 0.000 0.642 55 V HN 0.292 nan 8.190 nan 0.000 0.446 56 K N 0.802 121.222 120.400 0.032 0.000 2.052 56 K HA -0.244 4.076 4.320 0.000 0.000 0.215 56 K C 2.266 178.891 176.600 0.042 0.000 1.053 56 K CA 2.016 58.318 56.287 0.025 0.000 0.934 56 K CB -1.257 31.234 32.500 -0.015 0.000 0.717 56 K HN 0.566 nan 8.250 nan 0.000 0.450 57 G N 0.832 109.650 108.800 0.030 0.000 2.459 57 G HA2 -0.330 3.630 3.960 0.000 0.000 0.217 57 G HA3 -0.330 3.630 3.960 0.000 0.000 0.217 57 G C 1.513 176.505 174.900 0.153 0.000 1.183 57 G CA 1.538 46.674 45.100 0.061 0.000 0.776 57 G HN 0.424 nan 8.290 nan 0.000 0.552 58 H N 0.821 119.965 119.070 0.122 0.000 2.389 58 H HA 0.026 4.582 4.556 0.000 0.000 0.299 58 H C 2.711 178.144 175.328 0.175 0.000 1.081 58 H CA 1.721 57.908 56.048 0.231 0.000 1.345 58 H CB -0.630 29.384 29.762 0.421 0.000 1.393 58 H HN 0.247 nan 8.280 nan 0.000 0.520 59 G N 0.615 109.485 108.800 0.118 0.000 2.469 59 G HA2 -0.278 3.682 3.960 0.000 0.000 0.219 59 G HA3 -0.278 3.682 3.960 0.000 0.000 0.219 59 G C 1.463 176.378 174.900 0.024 0.000 1.150 59 G CA 1.020 46.149 45.100 0.049 0.000 0.763 59 G HN 0.460 nan 8.290 nan 0.000 0.561 60 E N 0.783 121.002 120.200 0.031 0.000 2.268 60 E HA -0.063 4.287 4.350 0.000 0.000 0.195 60 E C 2.382 179.003 176.600 0.036 0.000 0.995 60 E CA 0.670 57.085 56.400 0.026 0.000 0.836 60 E CB -0.095 29.618 29.700 0.021 0.000 0.763 60 E HN 0.463 nan 8.360 nan 0.000 0.491 61 K N 0.673 121.083 120.400 0.017 0.000 2.021 61 K HA 0.005 4.325 4.320 0.000 0.000 0.205 61 K C 2.418 179.019 176.600 0.002 0.000 1.047 61 K CA 0.649 56.948 56.287 0.020 0.000 0.943 61 K CB -0.587 31.932 32.500 0.031 0.000 0.725 61 K HN -0.020 nan 8.250 nan 0.000 0.439 62 V N 2.359 122.221 119.914 -0.088 0.000 2.219 62 V HA -0.312 3.808 4.120 0.000 0.000 0.248 62 V C 2.633 178.781 176.094 0.090 0.000 1.053 62 V CA 2.336 64.623 62.300 -0.022 0.000 1.009 62 V CB -1.125 30.661 31.823 -0.061 0.000 0.636 62 V HN 0.362 nan 8.190 nan 0.000 0.445 63 A N 0.111 123.015 122.820 0.141 0.000 1.892 63 A HA -0.234 4.086 4.320 0.000 0.000 0.218 63 A C 2.445 180.205 177.584 0.294 0.000 1.188 63 A CA 2.762 54.978 52.037 0.298 0.000 0.631 63 A CB -1.082 18.052 19.000 0.223 0.000 0.822 63 A HN 0.711 nan 8.150 nan 0.000 0.447 64 A N -0.471 122.451 122.820 0.170 0.000 1.948 64 A HA 0.075 4.395 4.320 0.000 0.000 0.220 64 A C 2.467 180.141 177.584 0.151 0.000 1.177 64 A CA 2.400 54.526 52.037 0.148 0.000 0.636 64 A CB -0.916 18.142 19.000 0.095 0.000 0.815 64 A HN 1.148 nan 8.150 nan 0.000 0.449 65 A N -0.571 122.326 122.820 0.128 0.000 1.898 65 A HA 0.119 4.439 4.320 0.000 0.000 0.214 65 A C 2.145 179.785 177.584 0.093 0.000 1.183 65 A CA 1.202 53.301 52.037 0.104 0.000 0.622 65 A CB -0.498 18.555 19.000 0.088 0.000 0.824 65 A HN 0.448 nan 8.150 nan 0.000 0.444 66 L N -0.604 120.670 121.223 0.085 0.000 2.046 66 L HA -0.175 4.165 4.340 0.000 0.000 0.208 66 L C 2.791 179.636 176.870 -0.042 0.000 1.077 66 L CA 1.776 56.603 54.840 -0.021 0.000 0.747 66 L CB -1.021 40.929 42.059 -0.182 0.000 0.896 66 L HN 0.328 nan 8.230 nan 0.000 0.432 67 T N -0.509 114.182 114.554 0.228 0.000 2.653 67 T HA -0.302 4.048 4.350 0.000 0.000 0.268 67 T C 1.945 176.715 174.700 0.117 0.000 1.035 67 T CA 1.726 64.013 62.100 0.312 0.000 1.154 67 T CB -0.164 68.930 68.868 0.377 0.000 0.862 67 T HN 0.242 nan 8.240 nan 0.000 0.441 68 K N 0.603 121.072 120.400 0.115 0.000 2.057 68 K HA -0.049 4.271 4.320 0.000 0.000 0.207 68 K C 2.572 179.240 176.600 0.113 0.000 1.049 68 K CA 1.168 57.523 56.287 0.114 0.000 0.931 68 K CB -0.315 32.278 32.500 0.155 0.000 0.714 68 K HN 0.299 nan 8.250 nan 0.000 0.440 69 A N 0.647 123.532 122.820 0.108 0.000 1.883 69 A HA -0.155 4.165 4.320 0.000 0.000 0.217 69 A C 2.239 179.855 177.584 0.053 0.000 1.186 69 A CA 1.835 53.953 52.037 0.135 0.000 0.624 69 A CB -0.819 18.295 19.000 0.191 0.000 0.822 69 A HN 0.167 nan 8.150 nan 0.000 0.444 70 V N 0.091 119.955 119.914 -0.084 0.000 2.332 70 V HA -0.238 3.882 4.120 0.000 0.000 0.248 70 V C 2.812 178.807 176.094 -0.165 0.000 1.055 70 V CA 2.010 64.171 62.300 -0.231 0.000 1.038 70 V CB -1.562 30.095 31.823 -0.276 0.000 0.651 70 V HN 0.652 nan 8.190 nan 0.000 0.450 71 G N -1.165 107.519 108.800 -0.192 0.000 2.485 71 G HA2 -0.257 3.703 3.960 0.000 0.000 0.221 71 G HA3 -0.257 3.703 3.960 0.000 0.000 0.221 71 G C 1.012 175.575 174.900 -0.562 0.000 1.115 71 G CA 1.278 46.127 45.100 -0.418 0.000 0.751 71 G HN 0.724 nan 8.290 nan 0.000 0.567 72 H N -1.270 117.806 119.070 0.010 0.000 2.750 72 H HA 0.346 4.903 4.556 0.000 0.000 0.252 72 H C 1.819 177.157 175.328 0.018 0.000 1.176 72 H CA -0.648 55.409 56.048 0.014 0.000 0.987 72 H CB 0.416 30.189 29.762 0.020 0.000 1.810 72 H HN 0.118 nan 8.280 nan 0.000 0.630 73 L N 0.414 121.683 121.223 0.077 0.000 2.149 73 L HA -0.341 3.999 4.340 0.000 0.000 0.223 73 L C 1.562 178.474 176.870 0.070 0.000 1.089 73 L CA 1.549 56.431 54.840 0.070 0.000 0.800 73 L CB -0.237 41.827 42.059 0.008 0.000 0.897 73 L HN 0.482 nan 8.230 nan 0.000 0.443 74 D N -0.806 119.631 120.400 0.062 0.000 2.269 74 D HA -0.095 4.545 4.640 0.000 0.000 0.208 74 D C 0.470 176.794 176.300 0.041 0.000 0.963 74 D CA 1.064 55.092 54.000 0.046 0.000 0.864 74 D CB -0.007 40.815 40.800 0.037 0.000 0.936 74 D HN 0.341 nan 8.370 nan 0.000 0.505 75 D N -0.231 120.202 120.400 0.054 0.000 2.363 75 D HA 0.159 4.799 4.640 0.000 0.000 0.258 75 D C 0.871 177.190 176.300 0.030 0.000 1.259 75 D CA -0.234 53.782 54.000 0.027 0.000 0.921 75 D CB 0.397 41.198 40.800 0.001 0.000 1.201 75 D HN -0.139 nan 8.370 nan 0.000 0.524 76 L N 2.800 124.040 121.223 0.028 0.000 2.102 76 L HA 0.193 4.533 4.340 0.000 0.000 0.202 76 L C -0.672 176.191 176.870 -0.013 0.000 1.076 76 L CA 0.254 55.106 54.840 0.019 0.000 0.761 76 L CB -1.207 40.859 42.059 0.012 0.000 0.921 76 L HN 0.294 nan 8.230 nan 0.000 0.444 77 P HA -0.255 nan 4.420 nan 0.000 0.219 77 P C 1.575 178.857 177.300 -0.029 0.000 1.159 77 P CA 2.321 65.402 63.100 -0.033 0.000 0.944 77 P CB -0.312 31.371 31.700 -0.028 0.000 0.792 78 G N -1.742 107.041 108.800 -0.028 0.000 2.552 78 G HA2 -0.317 3.643 3.960 0.000 0.000 0.216 78 G HA3 -0.317 3.643 3.960 0.000 0.000 0.216 78 G C 1.731 176.609 174.900 -0.037 0.000 1.240 78 G CA 1.962 47.040 45.100 -0.037 0.000 0.796 78 G HN 0.336 nan 8.290 nan 0.000 0.568 79 T N 0.138 114.669 114.554 -0.039 0.000 2.849 79 T HA 0.010 4.360 4.350 0.000 0.000 0.270 79 T C 2.175 176.879 174.700 0.007 0.000 1.066 79 T CA 1.253 63.336 62.100 -0.027 0.000 1.130 79 T CB -0.179 68.695 68.868 0.009 0.000 0.864 79 T HN 0.168 nan 8.240 nan 0.000 0.481 80 L N 0.098 121.320 121.223 -0.001 0.000 2.664 80 L HA 0.298 4.638 4.340 0.000 0.000 0.233 80 L C 2.564 179.431 176.870 -0.004 0.000 1.113 80 L CA 0.049 54.890 54.840 0.001 0.000 0.896 80 L CB -0.213 41.832 42.059 -0.024 0.000 1.163 80 L HN 0.171 nan 8.230 nan 0.000 0.497 81 S N 1.237 116.929 115.700 -0.013 0.000 2.399 81 S HA -0.286 4.184 4.470 0.000 0.000 0.235 81 S C 1.315 175.915 174.600 0.000 0.000 1.063 81 S CA 2.558 60.749 58.200 -0.015 0.000 1.070 81 S CB -0.128 63.062 63.200 -0.016 0.000 0.904 81 S HN 0.555 nan 8.310 nan 0.000 0.456 82 D N 0.237 120.645 120.400 0.013 0.000 2.277 82 D HA 0.090 4.730 4.640 0.000 0.000 0.208 82 D C 1.650 177.974 176.300 0.040 0.000 0.962 82 D CA 0.517 54.532 54.000 0.023 0.000 0.865 82 D CB -0.076 40.739 40.800 0.025 0.000 0.939 82 D HN 0.371 nan 8.370 nan 0.000 0.510 83 L N 0.275 121.535 121.223 0.062 0.000 2.375 83 L HA 0.020 4.360 4.340 0.000 0.000 0.215 83 L C 1.952 178.924 176.870 0.169 0.000 1.108 83 L CA 0.397 55.319 54.840 0.136 0.000 0.830 83 L CB -0.020 42.142 42.059 0.172 0.000 0.959 83 L HN -0.009 nan 8.230 nan 0.000 0.457 84 S N -0.750 114.979 115.700 0.049 0.000 2.387 84 S HA -0.199 4.271 4.470 0.000 0.000 0.226 84 S C 1.478 176.067 174.600 -0.018 0.000 1.026 84 S CA 1.287 59.473 58.200 -0.024 0.000 0.972 84 S CB -0.321 62.831 63.200 -0.080 0.000 0.814 84 S HN 0.390 nan 8.310 nan 0.000 0.477 85 D N 1.182 121.587 120.400 0.009 0.000 2.117 85 D HA -0.064 4.576 4.640 0.000 0.000 0.197 85 D C 1.852 178.172 176.300 0.033 0.000 0.987 85 D CA 0.744 54.764 54.000 0.032 0.000 0.829 85 D CB -0.166 40.656 40.800 0.037 0.000 0.961 85 D HN 0.234 nan 8.370 nan 0.000 0.460 86 L N -0.689 120.530 121.223 -0.007 0.000 2.072 86 L HA -0.049 4.291 4.340 0.000 0.000 0.205 86 L C 1.772 178.565 176.870 -0.128 0.000 1.079 86 L CA 1.750 56.536 54.840 -0.089 0.000 0.752 86 L CB -0.302 41.668 42.059 -0.148 0.000 0.906 86 L HN 0.129 nan 8.230 nan 0.000 0.436 87 H N -1.205 117.872 119.070 0.013 0.000 2.403 87 H HA 0.113 4.669 4.556 0.000 0.000 0.298 87 H C 2.008 177.328 175.328 -0.014 0.000 1.059 87 H CA 1.192 57.266 56.048 0.043 0.000 1.363 87 H CB -0.045 29.819 29.762 0.170 0.000 1.410 87 H HN 0.497 nan 8.280 nan 0.000 0.528 88 A N 0.196 122.981 122.820 -0.058 0.000 1.865 88 A HA -0.128 4.192 4.320 0.000 0.000 0.216 88 A C 2.028 179.665 177.584 0.088 0.000 1.315 88 A CA 1.465 53.284 52.037 -0.363 0.000 0.605 88 A CB -0.895 17.646 19.000 -0.766 0.000 0.984 88 A HN 0.450 nan 8.150 nan 0.000 0.470 89 H N 0.067 119.133 119.070 -0.007 0.000 2.256 89 H HA -0.028 4.528 4.556 -0.000 0.000 0.299 89 H C 2.046 177.409 175.328 0.059 0.000 1.071 89 H CA 2.304 58.389 56.048 0.062 0.000 1.280 89 H CB -0.215 29.566 29.762 0.032 0.000 1.370 89 H HN 0.344 nan 8.280 nan 0.000 0.490 90 K N -0.334 119.959 120.400 -0.179 0.000 2.002 90 K HA -0.085 4.235 4.320 0.000 0.000 0.209 90 K C 2.349 178.885 176.600 -0.108 0.000 1.048 90 K CA 1.654 57.803 56.287 -0.229 0.000 0.930 90 K CB -0.153 32.252 32.500 -0.158 0.000 0.714 90 K HN 0.286 nan 8.250 nan 0.000 0.438 91 L N -0.515 120.683 121.223 -0.041 0.000 2.477 91 L HA 0.083 4.423 4.340 0.000 0.000 0.220 91 L C 0.312 177.262 176.870 0.133 0.000 1.106 91 L CA -0.005 54.840 54.840 0.008 0.000 0.851 91 L CB 0.257 42.284 42.059 -0.053 0.000 0.994 91 L HN 0.133 nan 8.230 nan 0.000 0.462 92 R N -0.265 120.347 120.500 0.188 0.000 3.525 92 R HA -0.136 4.204 4.340 0.000 0.000 0.276 92 R C -0.574 175.950 176.300 0.375 0.000 1.116 92 R CA 0.179 56.463 56.100 0.306 0.000 0.745 92 R CB -2.380 28.047 30.300 0.212 0.000 1.185 92 R HN 0.018 nan 8.270 nan 0.000 0.454 93 V N 1.079 121.171 119.914 0.297 0.000 2.599 93 V HA -0.010 4.110 4.120 0.000 0.000 0.300 93 V C 1.089 177.331 176.094 0.248 0.000 1.034 93 V CA 0.047 62.375 62.300 0.047 0.000 1.115 93 V CB 0.945 32.650 31.823 -0.197 0.000 0.934 93 V HN 0.225 nan 8.190 nan 0.000 0.485 94 D N 6.942 127.446 120.400 0.173 0.000 2.417 94 D HA 0.083 4.723 4.640 0.000 0.000 0.250 94 D C -1.509 174.902 176.300 0.185 0.000 1.166 94 D CA -1.573 52.535 54.000 0.179 0.000 0.881 94 D CB 1.903 42.794 40.800 0.152 0.000 1.164 94 D HN 0.255 nan 8.370 nan 0.000 0.467 95 P HA -0.153 nan 4.420 nan 0.000 0.219 95 P C 1.539 178.987 177.300 0.247 0.000 1.146 95 P CA 0.813 64.153 63.100 0.400 0.000 0.808 95 P CB 0.018 31.877 31.700 0.266 0.000 0.779 96 V N -2.355 117.621 119.914 0.104 0.000 2.594 96 V HA -0.250 3.870 4.120 0.000 0.000 0.253 96 V C 1.626 177.691 176.094 -0.048 0.000 1.069 96 V CA 2.033 64.346 62.300 0.022 0.000 1.082 96 V CB -2.026 29.790 31.823 -0.012 0.000 0.680 96 V HN 0.068 nan 8.190 nan 0.000 0.469 97 N N 0.141 118.780 118.700 -0.102 0.000 2.381 97 N HA 0.006 4.746 4.740 0.000 0.000 0.182 97 N C 1.496 176.813 175.510 -0.321 0.000 1.025 97 N CA 1.392 54.292 53.050 -0.251 0.000 0.888 97 N CB -0.339 37.934 38.487 -0.356 0.000 0.965 97 N HN 0.522 nan 8.380 nan 0.000 0.438 98 F N 1.552 121.434 119.950 -0.113 0.000 2.186 98 F HA -0.032 4.495 4.527 -0.000 0.000 0.299 98 F C 2.112 177.849 175.800 -0.105 0.000 1.090 98 F CA 0.939 58.867 58.000 -0.121 0.000 1.307 98 F CB -0.103 38.822 39.000 -0.125 0.000 1.019 98 F HN -0.080 nan 8.300 nan 0.000 0.489 99 K N 0.139 120.573 120.400 0.057 0.000 2.209 99 K HA -0.106 4.214 4.320 0.000 0.000 0.204 99 K C 1.907 178.478 176.600 -0.047 0.000 1.048 99 K CA 1.087 57.373 56.287 -0.002 0.000 0.940 99 K CB -0.292 32.186 32.500 -0.037 0.000 0.729 99 K HN 0.334 nan 8.250 nan 0.000 0.451 100 L N 0.125 121.262 121.223 -0.145 0.000 2.127 100 L HA -0.083 4.257 4.340 0.000 0.000 0.203 100 L C 2.306 179.171 176.870 -0.009 0.000 1.080 100 L CA 0.280 54.985 54.840 -0.225 0.000 0.768 100 L CB -0.331 41.387 42.059 -0.569 0.000 0.924 100 L HN 0.088 nan 8.230 nan 0.000 0.444 101 L N -0.685 120.508 121.223 -0.049 0.000 2.141 101 L HA -0.114 4.226 4.340 0.000 0.000 0.209 101 L C 2.508 179.394 176.870 0.027 0.000 1.094 101 L CA 1.458 56.285 54.840 -0.022 0.000 0.763 101 L CB -0.291 41.719 42.059 -0.082 0.000 0.908 101 L HN 0.072 nan 8.230 nan 0.000 0.437 102 S N -1.218 114.508 115.700 0.044 0.000 2.356 102 S HA -0.259 4.211 4.470 0.000 0.000 0.223 102 S C 1.919 176.590 174.600 0.119 0.000 1.032 102 S CA 1.424 59.663 58.200 0.065 0.000 1.005 102 S CB -0.540 62.694 63.200 0.056 0.000 0.867 102 S HN 0.746 nan 8.310 nan 0.000 0.449 103 H N 1.513 120.613 119.070 0.050 0.000 2.319 103 H HA 0.021 4.577 4.556 0.000 0.000 0.299 103 H C 2.277 177.650 175.328 0.075 0.000 1.092 103 H CA 1.946 58.042 56.048 0.081 0.000 1.302 103 H CB -0.648 29.179 29.762 0.109 0.000 1.373 103 H HN 0.200 nan 8.280 nan 0.000 0.497 104 S N -0.320 115.393 115.700 0.021 0.000 2.374 104 S HA -0.175 4.295 4.470 0.000 0.000 0.227 104 S C 2.266 176.820 174.600 -0.077 0.000 1.037 104 S CA 1.368 59.535 58.200 -0.056 0.000 1.024 104 S CB -0.473 62.742 63.200 0.025 0.000 0.861 104 S HN 0.408 nan 8.310 nan 0.000 0.456 105 L N 0.717 121.934 121.223 -0.011 0.000 2.072 105 L HA -0.027 4.313 4.340 0.000 0.000 0.205 105 L C 2.076 178.941 176.870 -0.008 0.000 1.079 105 L CA 0.986 55.848 54.840 0.037 0.000 0.752 105 L CB -0.217 41.901 42.059 0.098 0.000 0.906 105 L HN 0.311 nan 8.230 nan 0.000 0.436 106 L N -1.542 119.659 121.223 -0.037 0.000 2.017 106 L HA -0.230 4.110 4.340 0.000 0.000 0.208 106 L C 2.451 179.096 176.870 -0.374 0.000 1.073 106 L CA 1.066 55.840 54.840 -0.110 0.000 0.745 106 L CB -0.640 41.430 42.059 0.018 0.000 0.894 106 L HN 0.080 nan 8.230 nan 0.000 0.432 107 V N -0.460 119.236 119.914 -0.363 0.000 2.282 107 V HA -0.341 3.779 4.120 0.000 0.000 0.249 107 V C 2.560 178.453 176.094 -0.336 0.000 1.057 107 V CA 2.495 64.566 62.300 -0.382 0.000 1.032 107 V CB -1.110 30.496 31.823 -0.362 0.000 0.645 107 V HN 0.501 nan 8.190 nan 0.000 0.447 108 T N 0.586 115.001 114.554 -0.232 0.000 2.635 108 T HA -0.211 4.139 4.350 0.000 0.000 0.267 108 T C 1.889 176.436 174.700 -0.255 0.000 1.040 108 T CA 1.936 63.933 62.100 -0.172 0.000 1.156 108 T CB -0.396 68.433 68.868 -0.064 0.000 0.863 108 T HN 0.304 nan 8.240 nan 0.000 0.430 109 L N 0.725 121.790 121.223 -0.264 0.000 2.017 109 L HA -0.102 4.238 4.340 0.000 0.000 0.208 109 L C 3.087 179.688 176.870 -0.448 0.000 1.073 109 L CA 1.287 55.969 54.840 -0.263 0.000 0.745 109 L CB -0.781 41.250 42.059 -0.048 0.000 0.894 109 L HN 0.267 nan 8.230 nan 0.000 0.432 110 A N -1.121 121.198 122.820 -0.835 0.000 2.076 110 A HA -0.288 4.032 4.320 0.000 0.000 0.220 110 A C 2.336 179.654 177.584 -0.443 0.000 1.160 110 A CA 1.869 53.343 52.037 -0.938 0.000 0.653 110 A CB -0.973 17.420 19.000 -1.011 0.000 0.801 110 A HN 0.654 nan 8.150 nan 0.000 0.455 111 C N -2.224 116.830 119.300 -0.410 0.000 2.926 111 C HA 0.318 4.778 4.460 0.000 0.000 0.272 111 C C 1.728 176.393 174.990 -0.542 0.000 1.249 111 C CA 0.355 59.126 59.018 -0.413 0.000 1.691 111 C CB -1.109 26.380 27.740 -0.419 0.000 1.983 111 C HN 0.649 nan 8.230 nan 0.000 0.615 112 H N -0.485 118.402 119.070 -0.305 0.000 3.058 112 H HA 0.328 4.883 4.556 -0.000 0.000 0.258 112 H C 0.141 175.396 175.328 -0.122 0.000 1.015 112 H CA 0.491 56.392 56.048 -0.245 0.000 1.210 112 H CB 0.518 29.993 29.762 -0.479 0.000 1.481 112 H HN 0.384 nan 8.280 nan 0.000 0.492 113 L N 2.405 123.612 121.223 -0.027 0.000 2.783 113 L HA 0.226 4.566 4.340 0.000 0.000 0.265 113 L C -1.835 175.065 176.870 0.050 0.000 1.398 113 L CA -1.192 53.672 54.840 0.040 0.000 0.802 113 L CB 1.508 43.621 42.059 0.091 0.000 1.126 113 L HN -0.096 nan 8.230 nan 0.000 0.529 114 P HA -0.179 nan 4.420 nan 0.000 0.216 114 P C 0.804 178.152 177.300 0.081 0.000 1.150 114 P CA 1.590 64.708 63.100 0.030 0.000 0.837 114 P CB 0.003 31.696 31.700 -0.011 0.000 0.786 115 N N 0.789 119.527 118.700 0.063 0.000 2.069 115 N HA -0.184 4.556 4.740 0.000 0.000 0.191 115 N C 1.024 176.585 175.510 0.083 0.000 1.031 115 N CA 1.862 54.950 53.050 0.063 0.000 0.852 115 N CB -1.485 37.029 38.487 0.046 0.000 1.018 115 N HN 0.162 nan 8.380 nan 0.000 0.423 116 D N -1.574 118.891 120.400 0.108 0.000 2.367 116 D HA 0.069 4.709 4.640 0.000 0.000 0.207 116 D C -0.434 175.958 176.300 0.154 0.000 1.034 116 D CA 0.008 54.075 54.000 0.112 0.000 0.861 116 D CB -0.178 40.684 40.800 0.103 0.000 0.943 116 D HN 0.206 nan 8.370 nan 0.000 0.515 117 F N 2.614 122.580 119.950 0.026 0.000 2.705 117 F HA 0.129 4.655 4.527 -0.000 0.000 0.355 117 F C 0.752 176.583 175.800 0.052 0.000 1.172 117 F CA -0.621 57.397 58.000 0.030 0.000 1.332 117 F CB -0.949 38.045 39.000 -0.009 0.000 1.621 117 F HN -0.229 nan 8.300 nan 0.000 0.605 118 T N 0.337 114.858 114.554 -0.054 0.000 2.855 118 T HA 0.083 4.433 4.350 0.000 0.000 0.314 118 T C -1.514 173.095 174.700 -0.152 0.000 1.077 118 T CA -1.254 60.811 62.100 -0.059 0.000 1.095 118 T CB 0.919 69.769 68.868 -0.031 0.000 0.987 118 T HN 0.137 nan 8.240 nan 0.000 0.546 119 P HA -0.034 nan 4.420 nan 0.000 0.218 119 P C 1.585 178.820 177.300 -0.109 0.000 1.148 119 P CA 1.391 64.449 63.100 -0.070 0.000 0.822 119 P CB -0.276 31.402 31.700 -0.036 0.000 0.784 120 A N -0.692 122.076 122.820 -0.087 0.000 1.873 120 A HA -0.136 4.184 4.320 0.000 0.000 0.215 120 A C 2.347 179.878 177.584 -0.088 0.000 1.186 120 A CA 1.644 53.636 52.037 -0.074 0.000 0.616 120 A CB -1.609 17.362 19.000 -0.048 0.000 0.823 120 A HN 0.022 nan 8.150 nan 0.000 0.442 121 V N -0.229 119.612 119.914 -0.122 0.000 2.343 121 V HA -0.309 3.811 4.120 0.000 0.000 0.247 121 V C 2.418 178.404 176.094 -0.180 0.000 1.051 121 V CA 2.352 64.575 62.300 -0.130 0.000 1.036 121 V CB -1.029 30.718 31.823 -0.125 0.000 0.654 121 V HN 0.862 nan 8.190 nan 0.000 0.451 122 H N 0.209 118.950 119.070 -0.548 0.000 2.289 122 H HA -0.239 4.317 4.556 -0.000 0.000 0.296 122 H C 2.266 177.486 175.328 -0.182 0.000 1.091 122 H CA 1.693 57.361 56.048 -0.632 0.000 1.274 122 H CB 0.018 29.360 29.762 -0.700 0.000 1.364 122 H HN 0.416 nan 8.280 nan 0.000 0.490 123 A N 0.229 123.013 122.820 -0.061 0.000 1.883 123 A HA -0.213 4.107 4.320 0.000 0.000 0.217 123 A C 2.631 180.228 177.584 0.023 0.000 1.186 123 A CA 2.053 54.051 52.037 -0.065 0.000 0.624 123 A CB -0.953 17.990 19.000 -0.094 0.000 0.822 123 A HN 0.535 nan 8.150 nan 0.000 0.444 124 S N -0.261 115.449 115.700 0.017 0.000 2.356 124 S HA -0.094 4.376 4.470 0.000 0.000 0.223 124 S C 1.863 176.531 174.600 0.113 0.000 1.032 124 S CA 1.425 59.650 58.200 0.043 0.000 1.005 124 S CB -0.489 62.717 63.200 0.009 0.000 0.867 124 S HN 0.487 nan 8.310 nan 0.000 0.449 125 L N 1.180 122.488 121.223 0.140 0.000 1.989 125 L HA -0.211 4.129 4.340 0.000 0.000 0.211 125 L C 2.457 179.485 176.870 0.263 0.000 1.071 125 L CA 1.844 56.836 54.840 0.253 0.000 0.749 125 L CB -0.652 41.573 42.059 0.277 0.000 0.890 125 L HN 0.315 nan 8.230 nan 0.000 0.431 126 D N 0.026 120.558 120.400 0.221 0.000 2.133 126 D HA -0.230 4.410 4.640 0.000 0.000 0.195 126 D C 2.121 178.482 176.300 0.102 0.000 0.997 126 D CA 1.501 55.607 54.000 0.176 0.000 0.840 126 D CB 0.100 41.016 40.800 0.193 0.000 0.947 126 D HN 0.120 nan 8.370 nan 0.000 0.452 127 K N -0.986 119.473 120.400 0.098 0.000 2.147 127 K HA -0.126 4.194 4.320 0.000 0.000 0.205 127 K C 1.989 178.643 176.600 0.090 0.000 1.049 127 K CA 0.941 57.270 56.287 0.069 0.000 0.936 127 K CB -0.295 32.240 32.500 0.059 0.000 0.722 127 K HN 0.286 nan 8.250 nan 0.000 0.446 128 F N 1.391 121.333 119.950 -0.013 0.000 2.128 128 F HA -0.051 4.476 4.527 0.001 0.000 0.295 128 F C 1.603 177.372 175.800 -0.051 0.000 1.100 128 F CA 1.082 59.059 58.000 -0.039 0.000 1.260 128 F CB -0.267 38.701 39.000 -0.053 0.000 1.009 128 F HN -0.163 nan 8.300 nan 0.000 0.476 129 L N 0.173 121.165 121.223 -0.385 0.000 2.291 129 L HA -0.049 4.291 4.340 0.000 0.000 0.214 129 L C 2.708 179.404 176.870 -0.291 0.000 1.120 129 L CA 0.799 55.343 54.840 -0.493 0.000 0.799 129 L CB -1.012 40.928 42.059 -0.198 0.000 0.925 129 L HN 0.306 nan 8.230 nan 0.000 0.446 130 A N 0.452 123.172 122.820 -0.166 0.000 1.873 130 A HA -0.185 4.135 4.320 0.000 0.000 0.215 130 A C 2.028 179.518 177.584 -0.158 0.000 1.186 130 A CA 1.683 53.649 52.037 -0.119 0.000 0.616 130 A CB -0.492 18.476 19.000 -0.053 0.000 0.823 130 A HN 0.383 nan 8.150 nan 0.000 0.442 131 N N 0.419 119.028 118.700 -0.152 0.000 2.094 131 N HA -0.148 4.592 4.740 0.000 0.000 0.191 131 N C 1.611 176.993 175.510 -0.213 0.000 1.023 131 N CA 1.650 54.615 53.050 -0.140 0.000 0.857 131 N CB -0.795 37.652 38.487 -0.067 0.000 1.013 131 N HN 0.248 nan 8.380 nan 0.000 0.426 132 V N 0.658 120.370 119.914 -0.336 0.000 2.332 132 V HA -0.215 3.905 4.120 0.000 0.000 0.248 132 V C 2.257 178.147 176.094 -0.341 0.000 1.055 132 V CA 1.679 63.769 62.300 -0.351 0.000 1.038 132 V CB -0.746 30.776 31.823 -0.503 0.000 0.651 132 V HN 0.290 nan 8.190 nan 0.000 0.450 133 S N -0.376 115.126 115.700 -0.330 0.000 2.370 133 S HA -0.226 4.244 4.470 0.000 0.000 0.226 133 S C 2.081 176.420 174.600 -0.435 0.000 1.033 133 S CA 2.070 60.017 58.200 -0.422 0.000 1.011 133 S CB -0.460 62.607 63.200 -0.221 0.000 0.852 133 S HN 0.685 nan 8.310 nan 0.000 0.457 134 T N 1.704 116.097 114.554 -0.269 0.000 2.867 134 T HA -0.021 4.329 4.350 0.000 0.000 0.268 134 T C 1.829 176.400 174.700 -0.216 0.000 1.057 134 T CA 0.983 62.962 62.100 -0.201 0.000 1.136 134 T CB -0.211 68.582 68.868 -0.124 0.000 0.874 134 T HN 0.196 nan 8.240 nan 0.000 0.466 135 V N 1.141 120.918 119.914 -0.229 0.000 2.591 135 V HA 0.062 4.182 4.120 0.000 0.000 0.249 135 V C 2.232 178.170 176.094 -0.260 0.000 1.053 135 V CA 1.058 63.240 62.300 -0.196 0.000 1.068 135 V CB -0.458 31.276 31.823 -0.148 0.000 0.689 135 V HN 0.447 nan 8.190 nan 0.000 0.462 136 L N 0.758 121.736 121.223 -0.409 0.000 2.552 136 L HA -0.027 4.313 4.340 0.000 0.000 0.227 136 L C 1.967 178.484 176.870 -0.589 0.000 1.146 136 L CA 1.560 56.093 54.840 -0.511 0.000 0.858 136 L CB -0.414 41.190 42.059 -0.758 0.000 0.969 136 L HN 0.590 nan 8.230 nan 0.000 0.451 137 T N -6.291 107.946 114.554 -0.529 0.000 3.091 137 T HA 0.065 4.415 4.350 0.000 0.000 0.277 137 T C 1.570 176.128 174.700 -0.236 0.000 0.996 137 T CA 0.332 62.166 62.100 -0.444 0.000 0.897 137 T CB 0.298 69.025 68.868 -0.234 0.000 1.109 137 T HN 0.220 nan 8.240 nan 0.000 0.534 138 S N 1.903 117.482 115.700 -0.202 0.000 2.406 138 S HA 0.092 4.562 4.470 0.000 0.000 0.224 138 S C 1.435 176.001 174.600 -0.057 0.000 1.030 138 S CA -0.036 58.111 58.200 -0.088 0.000 0.958 138 S CB -0.396 62.752 63.200 -0.087 0.000 0.811 138 S HN 0.267 nan 8.310 nan 0.000 0.489 139 K N 1.348 121.677 120.400 -0.117 0.000 3.225 139 K HA 0.124 4.444 4.320 0.000 0.000 0.282 139 K C -0.444 176.142 176.600 -0.022 0.000 1.060 139 K CA -0.033 56.214 56.287 -0.066 0.000 1.186 139 K CB -0.594 31.865 32.500 -0.069 0.000 1.214 139 K HN 0.447 nan 8.250 nan 0.000 0.428 140 Y N 1.301 121.600 120.300 -0.001 0.000 2.477 140 Y HA -0.037 4.513 4.550 0.000 0.000 0.303 140 Y C 1.029 176.933 175.900 0.008 0.000 1.202 140 Y CA -0.714 57.397 58.100 0.018 0.000 1.282 140 Y CB -0.279 38.192 38.460 0.018 0.000 1.071 140 Y HN 0.224 nan 8.280 nan 0.000 0.510 141 R N 0.000 120.585 120.500 0.142 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.135 56.100 0.058 0.000 0.921 141 R CB 0.000 30.309 30.300 0.015 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535