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 2qss_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKGNV KAAWGKVGGH AAEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGA KVAAALTKAV EHLDDLPGAL SELSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHSLLVTLA SHLPSDFTPA 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 62.306 62.300 0.009 0.000 1.235 1 V CB 0.000 31.827 31.823 0.006 0.000 1.184 2 L N 4.714 125.955 121.223 0.029 0.000 2.455 2 L HA 0.356 5.064 4.340 0.614 0.000 0.272 2 L C 0.995 177.875 176.870 0.017 0.000 1.174 2 L CA 0.580 55.440 54.840 0.034 0.000 0.869 2 L CB 1.350 43.441 42.059 0.054 0.000 1.130 2 L HN 0.932 nan 8.230 nan 0.000 0.474 3 S N 2.465 118.172 115.700 0.011 0.000 2.614 3 S HA 0.291 5.129 4.470 0.614 0.000 0.265 3 S C 1.177 175.776 174.600 -0.001 0.000 1.303 3 S CA -0.198 58.004 58.200 0.003 0.000 1.000 3 S CB 1.557 64.757 63.200 -0.000 0.000 0.935 3 S HN 0.687 nan 8.310 nan 0.000 0.551 4 A N 1.694 124.512 122.820 -0.004 0.000 1.940 4 A HA 0.093 4.781 4.320 0.614 0.000 0.219 4 A C 2.405 179.982 177.584 -0.011 0.000 1.176 4 A CA 1.942 53.974 52.037 -0.008 0.000 0.631 4 A CB -1.715 17.280 19.000 -0.008 0.000 0.814 4 A HN 1.375 nan 8.150 nan 0.000 0.446 5 A N -0.059 122.755 122.820 -0.010 0.000 1.902 5 A HA -0.181 4.507 4.320 0.614 0.000 0.217 5 A C 1.799 179.374 177.584 -0.015 0.000 1.181 5 A CA 1.812 53.842 52.037 -0.012 0.000 0.623 5 A CB -0.550 18.443 19.000 -0.011 0.000 0.818 5 A HN 0.478 nan 8.150 nan 0.000 0.443 6 D N -0.030 120.364 120.400 -0.011 0.000 2.097 6 D HA -0.140 4.869 4.640 0.614 0.000 0.195 6 D C 1.924 178.207 176.300 -0.029 0.000 0.989 6 D CA 1.478 55.472 54.000 -0.010 0.000 0.827 6 D CB -0.297 40.509 40.800 0.010 0.000 0.966 6 D HN 0.502 nan 8.370 nan 0.000 0.456 7 K N 0.373 120.755 120.400 -0.030 0.000 2.032 7 K HA -0.106 4.583 4.320 0.614 0.000 0.209 7 K C 2.238 178.802 176.600 -0.061 0.000 1.048 7 K CA 1.279 57.533 56.287 -0.055 0.000 0.927 7 K CB -0.423 32.055 32.500 -0.037 0.000 0.712 7 K HN 0.112 nan 8.250 nan 0.000 0.441 8 G N 1.451 110.228 108.800 -0.037 0.000 2.446 8 G HA2 -0.313 4.015 3.960 0.614 0.000 0.217 8 G HA3 -0.313 4.015 3.960 0.614 0.000 0.217 8 G C 1.156 176.040 174.900 -0.027 0.000 1.168 8 G CA 1.345 46.428 45.100 -0.028 0.000 0.771 8 G HN 0.362 nan 8.290 nan 0.000 0.551 9 N N -0.179 118.504 118.700 -0.029 0.000 2.120 9 N HA -0.100 5.009 4.740 0.614 0.000 0.188 9 N C 2.224 177.717 175.510 -0.028 0.000 1.024 9 N CA 1.051 54.087 53.050 -0.023 0.000 0.852 9 N CB -0.109 38.362 38.487 -0.025 0.000 1.003 9 N HN 0.187 nan 8.380 nan 0.000 0.424 10 V N 1.552 121.417 119.914 -0.081 0.000 2.295 10 V HA -0.236 4.252 4.120 0.614 0.000 0.246 10 V C 1.991 178.022 176.094 -0.105 0.000 1.049 10 V CA 1.676 63.871 62.300 -0.174 0.000 1.024 10 V CB -0.381 31.184 31.823 -0.431 0.000 0.648 10 V HN 0.280 nan 8.190 nan 0.000 0.447 11 K N 0.269 120.619 120.400 -0.084 0.000 2.057 11 K HA -0.069 4.619 4.320 0.614 0.000 0.206 11 K C 2.284 178.919 176.600 0.057 0.000 1.050 11 K CA 1.430 57.709 56.287 -0.014 0.000 0.935 11 K CB -0.411 32.070 32.500 -0.032 0.000 0.715 11 K HN 0.467 nan 8.250 nan 0.000 0.439 12 A N 1.456 124.298 122.820 0.036 0.000 1.898 12 A HA -0.049 4.639 4.320 0.614 0.000 0.216 12 A C 2.371 180.003 177.584 0.080 0.000 1.181 12 A CA 1.648 53.714 52.037 0.047 0.000 0.620 12 A CB -0.659 18.357 19.000 0.028 0.000 0.819 12 A HN 0.308 nan 8.150 nan 0.000 0.442 13 A N -1.504 121.378 122.820 0.104 0.000 1.902 13 A HA -0.184 4.504 4.320 0.614 0.000 0.217 13 A C 2.144 179.854 177.584 0.209 0.000 1.181 13 A CA 1.276 53.406 52.037 0.155 0.000 0.623 13 A CB -0.878 18.231 19.000 0.181 0.000 0.818 13 A HN 0.815 nan 8.150 nan 0.000 0.443 14 W N 0.589 121.891 121.300 0.003 0.000 2.402 14 W HA -0.117 4.908 4.660 0.607 0.000 0.286 14 W C 2.161 178.692 176.519 0.021 0.000 1.221 14 W CA 1.193 58.547 57.345 0.015 0.000 1.257 14 W CB -0.265 29.172 29.460 -0.038 0.000 1.120 14 W HN 0.431 nan 8.180 nan 0.000 0.551 15 G N 0.819 109.688 108.800 0.115 0.000 2.440 15 G HA2 -0.283 4.046 3.960 0.614 0.000 0.218 15 G HA3 -0.283 4.046 3.960 0.614 0.000 0.218 15 G C 1.564 176.450 174.900 -0.022 0.000 1.154 15 G CA 0.781 45.896 45.100 0.026 0.000 0.767 15 G HN 0.022 nan 8.290 nan 0.000 0.552 16 K N 0.327 120.733 120.400 0.010 0.000 2.148 16 K HA 0.042 4.731 4.320 0.614 0.000 0.204 16 K C 2.607 179.205 176.600 -0.003 0.000 1.050 16 K CA 0.452 56.752 56.287 0.021 0.000 0.942 16 K CB -0.784 31.753 32.500 0.062 0.000 0.724 16 K HN 0.290 nan 8.250 nan 0.000 0.446 17 V N 0.518 120.374 119.914 -0.097 0.000 2.407 17 V HA -0.186 4.303 4.120 0.614 0.000 0.248 17 V C 1.865 177.801 176.094 -0.262 0.000 1.055 17 V CA 1.644 63.823 62.300 -0.202 0.000 1.049 17 V CB -1.172 30.277 31.823 -0.624 0.000 0.662 17 V HN 0.568 nan 8.190 nan 0.000 0.455 18 G N 0.474 109.106 108.800 -0.279 0.000 2.685 18 G HA2 -0.378 3.951 3.960 0.614 0.000 0.329 18 G HA3 -0.378 3.951 3.960 0.614 0.000 0.329 18 G C 1.096 175.813 174.900 -0.305 0.000 1.271 18 G CA 0.592 45.559 45.100 -0.222 0.000 1.003 18 G HN 0.980 nan 8.290 nan 0.000 0.549 19 G N -1.089 107.505 108.800 -0.345 0.000 2.848 19 G HA2 0.235 4.563 3.960 0.614 0.000 0.208 19 G HA3 0.235 4.563 3.960 0.614 0.000 0.208 19 G C 1.036 175.586 174.900 -0.584 0.000 1.152 19 G CA 1.228 46.071 45.100 -0.428 0.000 0.789 19 G HN 0.775 nan 8.290 nan 0.000 0.531 20 H N -0.084 118.674 119.070 -0.519 0.000 2.529 20 H HA 0.331 5.255 4.556 0.613 0.000 0.277 20 H C 2.401 177.183 175.328 -0.910 0.000 1.004 20 H CA 0.315 55.876 56.048 -0.813 0.000 1.167 20 H CB 0.407 29.368 29.762 -1.335 0.000 1.445 20 H HN 0.357 nan 8.280 nan 0.000 0.554 21 A N 1.584 124.085 122.820 -0.532 0.000 1.873 21 A HA -0.217 4.471 4.320 0.614 0.000 0.218 21 A C 2.663 180.159 177.584 -0.148 0.000 1.193 21 A CA 2.035 53.843 52.037 -0.382 0.000 0.629 21 A CB -0.812 18.053 19.000 -0.225 0.000 0.826 21 A HN 0.421 nan 8.150 nan 0.000 0.447 22 A N -0.674 122.078 122.820 -0.113 0.000 1.908 22 A HA -0.212 4.477 4.320 0.614 0.000 0.218 22 A C 2.085 179.650 177.584 -0.033 0.000 1.181 22 A CA 1.921 53.935 52.037 -0.038 0.000 0.627 22 A CB -0.602 18.374 19.000 -0.041 0.000 0.818 22 A HN 0.717 nan 8.150 nan 0.000 0.445 23 E N -1.299 118.841 120.200 -0.099 0.000 2.077 23 E HA -0.227 4.492 4.350 0.614 0.000 0.193 23 E C 1.712 178.379 176.600 0.110 0.000 0.989 23 E CA 1.475 57.856 56.400 -0.031 0.000 0.800 23 E CB -0.263 29.389 29.700 -0.081 0.000 0.746 23 E HN 0.682 nan 8.360 nan 0.000 0.452 24 Y N 0.053 120.307 120.300 -0.077 0.000 2.314 24 Y HA 0.053 4.970 4.550 0.612 0.000 0.293 24 Y C 2.479 178.386 175.900 0.012 0.000 1.129 24 Y CA 0.898 58.959 58.100 -0.065 0.000 1.201 24 Y CB -1.176 37.222 38.460 -0.104 0.000 0.999 24 Y HN 0.158 nan 8.280 nan 0.000 0.541 25 G N -0.253 108.660 108.800 0.188 0.000 2.418 25 G HA2 -0.188 4.141 3.960 0.614 0.000 0.217 25 G HA3 -0.188 4.141 3.960 0.614 0.000 0.217 25 G C 1.970 176.922 174.900 0.087 0.000 1.158 25 G CA 1.143 46.327 45.100 0.140 0.000 0.771 25 G HN 0.435 nan 8.290 nan 0.000 0.545 26 A N 0.695 123.563 122.820 0.080 0.000 1.902 26 A HA -0.022 4.666 4.320 0.614 0.000 0.217 26 A C 2.160 179.784 177.584 0.065 0.000 1.181 26 A CA 2.021 54.098 52.037 0.066 0.000 0.623 26 A CB -0.447 18.582 19.000 0.050 0.000 0.818 26 A HN 0.498 nan 8.150 nan 0.000 0.443 27 E N -0.098 120.158 120.200 0.093 0.000 2.106 27 E HA -0.082 4.636 4.350 0.614 0.000 0.192 27 E C 2.082 178.704 176.600 0.038 0.000 0.984 27 E CA 0.964 57.419 56.400 0.091 0.000 0.806 27 E CB -0.260 29.521 29.700 0.135 0.000 0.750 27 E HN 0.517 nan 8.360 nan 0.000 0.458 28 A N 1.173 124.011 122.820 0.030 0.000 1.902 28 A HA -0.147 4.541 4.320 0.614 0.000 0.217 28 A C 2.206 179.732 177.584 -0.097 0.000 1.181 28 A CA 1.145 53.173 52.037 -0.015 0.000 0.623 28 A CB -0.680 18.333 19.000 0.022 0.000 0.818 28 A HN 0.320 nan 8.150 nan 0.000 0.443 29 L N -0.842 120.296 121.223 -0.143 0.000 2.012 29 L HA -0.237 4.472 4.340 0.614 0.000 0.210 29 L C 2.704 179.294 176.870 -0.466 0.000 1.073 29 L CA 1.979 56.565 54.840 -0.424 0.000 0.748 29 L CB -0.533 41.354 42.059 -0.286 0.000 0.891 29 L HN 0.612 nan 8.230 nan 0.000 0.431 30 E N 0.375 120.521 120.200 -0.089 0.000 2.058 30 E HA -0.251 4.468 4.350 0.614 0.000 0.194 30 E C 2.367 178.995 176.600 0.046 0.000 0.997 30 E CA 1.272 57.725 56.400 0.089 0.000 0.801 30 E CB 0.068 29.856 29.700 0.147 0.000 0.746 30 E HN 0.356 nan 8.360 nan 0.000 0.450 31 R N -0.067 120.428 120.500 -0.009 0.000 2.096 31 R HA -0.120 4.588 4.340 0.614 0.000 0.235 31 R C 2.537 178.839 176.300 0.003 0.000 1.127 31 R CA 1.560 57.651 56.100 -0.014 0.000 0.968 31 R CB -0.326 29.954 30.300 -0.034 0.000 0.861 31 R HN 0.364 nan 8.270 nan 0.000 0.440 32 M N 0.074 119.657 119.600 -0.029 0.000 2.086 32 M HA -0.170 4.678 4.480 0.614 0.000 0.261 32 M C 1.379 177.771 176.300 0.154 0.000 1.067 32 M CA 1.798 57.152 55.300 0.089 0.000 1.116 32 M CB -0.035 32.489 32.600 -0.126 0.000 1.348 32 M HN 0.005 nan 8.290 nan 0.000 0.407 33 F N 0.714 120.725 119.950 0.102 0.000 2.134 33 F HA -0.155 4.500 4.527 0.212 0.000 0.299 33 F C 2.112 177.939 175.800 0.045 0.000 1.097 33 F CA 1.244 59.292 58.000 0.079 0.000 1.264 33 F CB -1.085 37.937 39.000 0.036 0.000 1.001 33 F HN 0.158 nan 8.300 nan 0.000 0.479 34 L N -1.475 119.857 121.223 0.181 0.000 2.095 34 L HA -0.127 4.581 4.340 0.614 0.000 0.204 34 L C 2.357 179.188 176.870 -0.064 0.000 1.080 34 L CA 1.087 55.961 54.840 0.058 0.000 0.759 34 L CB -0.732 41.344 42.059 0.028 0.000 0.914 34 L HN 0.003 nan 8.230 nan 0.000 0.439 35 S N -0.709 114.869 115.700 -0.203 0.000 2.414 35 S HA 0.046 4.885 4.470 0.614 0.000 0.227 35 S C 0.266 174.396 174.600 -0.783 0.000 1.022 35 S CA 0.776 58.616 58.200 -0.600 0.000 0.958 35 S CB 0.051 62.675 63.200 -0.959 0.000 0.797 35 S HN 0.194 nan 8.310 nan 0.000 0.493 36 F N 0.454 120.467 119.950 0.105 0.000 2.660 36 F HA 0.408 5.223 4.527 0.481 0.000 0.352 36 F C -2.390 173.500 175.800 0.150 0.000 1.257 36 F CA -2.445 55.620 58.000 0.109 0.000 1.200 36 F CB 0.963 40.022 39.000 0.098 0.000 1.473 36 F HN -0.088 nan 8.300 nan 0.000 0.561 37 P HA -0.192 nan 4.420 nan 0.000 0.218 37 P C 1.870 179.299 177.300 0.214 0.000 1.146 37 P CA 1.904 65.119 63.100 0.192 0.000 0.813 37 P CB -0.042 31.726 31.700 0.112 0.000 0.778 38 T N -3.372 111.317 114.554 0.224 0.000 2.778 38 T HA -0.223 4.496 4.350 0.614 0.000 0.269 38 T C 1.729 176.603 174.700 0.289 0.000 1.050 38 T CA 2.146 64.371 62.100 0.208 0.000 1.137 38 T CB -1.924 67.057 68.868 0.188 0.000 0.860 38 T HN 0.253 nan 8.240 nan 0.000 0.468 39 T N -0.220 114.559 114.554 0.375 0.000 2.962 39 T HA 0.062 4.780 4.350 0.614 0.000 0.270 39 T C 1.809 176.890 174.700 0.636 0.000 1.088 39 T CA 0.751 63.158 62.100 0.511 0.000 1.127 39 T CB -0.460 68.668 68.868 0.432 0.000 0.883 39 T HN 0.465 nan 8.240 nan 0.000 0.493 40 K N 1.283 121.935 120.400 0.421 0.000 2.280 40 K HA -0.064 4.625 4.320 0.614 0.000 0.202 40 K C 2.534 179.223 176.600 0.148 0.000 1.047 40 K CA 1.626 58.014 56.287 0.168 0.000 0.942 40 K CB -0.370 32.134 32.500 0.005 0.000 0.739 40 K HN 0.680 nan 8.250 nan 0.000 0.457 41 T N -2.266 112.363 114.554 0.126 0.000 3.113 41 T HA -0.084 4.635 4.350 0.614 0.000 0.263 41 T C 1.454 176.034 174.700 -0.201 0.000 1.143 41 T CA 0.570 62.637 62.100 -0.055 0.000 1.090 41 T CB -0.249 68.543 68.868 -0.127 0.000 0.922 41 T HN 0.151 nan 8.240 nan 0.000 0.521 42 Y N 0.347 120.632 120.300 -0.024 0.000 2.516 42 Y HA 0.338 5.233 4.550 0.575 0.000 0.291 42 Y C 0.521 176.054 175.900 -0.612 0.000 1.131 42 Y CA -0.134 57.785 58.100 -0.302 0.000 1.281 42 Y CB 0.032 38.265 38.460 -0.378 0.000 1.013 42 Y HN 0.276 nan 8.280 nan 0.000 0.554 43 F N 0.163 120.057 119.950 -0.093 0.000 2.679 43 F HA 0.333 5.208 4.527 0.580 0.000 0.354 43 F C -1.774 173.872 175.800 -0.256 0.000 1.423 43 F CA -2.261 55.489 58.000 -0.417 0.000 1.141 43 F CB 0.485 39.016 39.000 -0.781 0.000 1.168 43 F HN -0.118 nan 8.300 nan 0.000 0.530 44 P HA -0.160 nan 4.420 nan 0.000 0.226 44 P C 0.759 178.145 177.300 0.143 0.000 1.153 44 P CA 1.530 64.675 63.100 0.075 0.000 0.777 44 P CB -0.284 31.442 31.700 0.044 0.000 0.794 45 H N -4.297 114.806 119.070 0.056 0.000 2.539 45 H HA 0.248 5.175 4.556 0.617 0.000 0.269 45 H C 0.278 175.803 175.328 0.329 0.000 0.980 45 H CA -0.637 55.496 56.048 0.142 0.000 1.152 45 H CB -0.473 29.361 29.762 0.121 0.000 1.407 45 H HN -0.079 nan 8.280 nan 0.000 0.564 46 F N 2.158 121.946 119.950 -0.270 0.000 2.379 46 F HA 0.178 5.075 4.527 0.617 0.000 0.332 46 F C 0.466 176.188 175.800 -0.130 0.000 1.096 46 F CA -1.977 55.895 58.000 -0.213 0.000 1.105 46 F CB 1.052 39.897 39.000 -0.257 0.000 1.189 46 F HN 0.136 nan 8.300 nan 0.000 0.515 47 D N 3.267 123.679 120.400 0.019 0.000 2.358 47 D HA 0.103 5.111 4.640 0.614 0.000 0.258 47 D C 0.399 176.678 176.300 -0.034 0.000 1.223 47 D CA 0.293 54.279 54.000 -0.022 0.000 0.886 47 D CB 0.508 41.276 40.800 -0.054 0.000 1.120 47 D HN 0.501 nan 8.370 nan 0.000 0.482 48 L N 2.771 123.965 121.223 -0.048 0.000 2.653 48 L HA 0.089 4.798 4.340 0.614 0.000 0.231 48 L C 1.051 177.909 176.870 -0.022 0.000 1.153 48 L CA -0.333 54.451 54.840 -0.094 0.000 0.933 48 L CB -0.276 41.608 42.059 -0.291 0.000 1.175 48 L HN 0.294 nan 8.230 nan 0.000 0.473 49 S N -1.723 113.974 115.700 -0.005 0.000 2.584 49 S HA 0.003 4.842 4.470 0.614 0.000 0.270 49 S C 0.129 174.768 174.600 0.065 0.000 1.346 49 S CA -0.502 57.720 58.200 0.036 0.000 1.018 49 S CB 0.410 63.625 63.200 0.025 0.000 0.899 49 S HN 0.343 nan 8.310 nan 0.000 0.542 50 H N 1.034 120.117 119.070 0.023 0.000 3.125 50 H HA 0.342 5.262 4.556 0.607 0.000 0.310 50 H C 1.597 176.937 175.328 0.020 0.000 0.980 50 H CA 1.574 57.641 56.048 0.031 0.000 1.422 50 H CB -0.437 29.340 29.762 0.025 0.000 1.432 50 H HN 1.250 nan 8.280 nan 0.000 0.577 51 G N 3.360 111.820 108.800 -0.566 0.000 2.159 51 G HA2 -0.320 4.008 3.960 0.614 0.000 0.256 51 G HA3 -0.320 4.008 3.960 0.614 0.000 0.256 51 G C 0.373 175.159 174.900 -0.190 0.000 0.977 51 G CA 0.502 45.339 45.100 -0.438 0.000 0.652 51 G HN 1.147 nan 8.290 nan 0.000 0.531 52 S N -0.138 115.483 115.700 -0.132 0.000 2.560 52 S HA 0.622 5.461 4.470 0.614 0.000 0.284 52 S C 1.818 176.343 174.600 -0.126 0.000 1.327 52 S CA 0.562 58.696 58.200 -0.110 0.000 1.055 52 S CB 1.679 64.817 63.200 -0.103 0.000 0.868 52 S HN 1.771 nan 8.310 nan 0.000 0.506 53 A N 2.896 125.642 122.820 -0.123 0.000 1.940 53 A HA -0.159 4.529 4.320 0.614 0.000 0.219 53 A C 2.327 179.803 177.584 -0.180 0.000 1.176 53 A CA 1.847 53.812 52.037 -0.122 0.000 0.631 53 A CB -0.987 17.954 19.000 -0.098 0.000 0.814 53 A HN 0.954 nan 8.150 nan 0.000 0.446 54 Q N -0.729 118.885 119.800 -0.309 0.000 2.079 54 Q HA -0.103 4.606 4.340 0.614 0.000 0.200 54 Q C 2.136 177.822 176.000 -0.523 0.000 0.974 54 Q CA 1.628 57.061 55.803 -0.616 0.000 0.840 54 Q CB -0.275 27.784 28.738 -1.131 0.000 0.898 54 Q HN 0.511 nan 8.270 nan 0.000 0.430 55 V N 1.164 120.917 119.914 -0.269 0.000 2.427 55 V HA -0.269 4.220 4.120 0.614 0.000 0.248 55 V C 2.225 178.353 176.094 0.056 0.000 1.051 55 V CA 1.873 64.192 62.300 0.032 0.000 1.048 55 V CB -0.489 31.403 31.823 0.116 0.000 0.666 55 V HN 0.320 nan 8.190 nan 0.000 0.456 56 K N 0.440 120.828 120.400 -0.021 0.000 2.026 56 K HA -0.137 4.551 4.320 0.614 0.000 0.208 56 K C 2.174 178.784 176.600 0.017 0.000 1.048 56 K CA 1.728 58.010 56.287 -0.008 0.000 0.929 56 K CB -0.630 31.845 32.500 -0.042 0.000 0.713 56 K HN 0.460 nan 8.250 nan 0.000 0.439 57 G N -0.488 108.313 108.800 0.001 0.000 2.422 57 G HA2 -0.284 4.044 3.960 0.614 0.000 0.218 57 G HA3 -0.284 4.044 3.960 0.614 0.000 0.218 57 G C 1.331 176.302 174.900 0.119 0.000 1.146 57 G CA 1.200 46.321 45.100 0.035 0.000 0.769 57 G HN 0.451 nan 8.290 nan 0.000 0.547 58 H N 0.562 119.682 119.070 0.083 0.000 2.428 58 H HA 0.068 4.989 4.556 0.607 0.000 0.296 58 H C 2.666 178.092 175.328 0.163 0.000 1.062 58 H CA 1.542 57.719 56.048 0.216 0.000 1.350 58 H CB -0.382 29.648 29.762 0.446 0.000 1.403 58 H HN 0.230 nan 8.280 nan 0.000 0.533 59 G N -0.203 108.661 108.800 0.107 0.000 2.422 59 G HA2 -0.256 4.072 3.960 0.614 0.000 0.218 59 G HA3 -0.256 4.072 3.960 0.614 0.000 0.218 59 G C 1.864 176.777 174.900 0.021 0.000 1.146 59 G CA 0.777 45.904 45.100 0.046 0.000 0.769 59 G HN 0.563 nan 8.290 nan 0.000 0.547 60 A N 0.735 123.570 122.820 0.024 0.000 1.930 60 A HA 0.061 4.750 4.320 0.614 0.000 0.217 60 A C 2.308 179.906 177.584 0.024 0.000 1.175 60 A CA 1.855 53.908 52.037 0.025 0.000 0.627 60 A CB -0.272 18.741 19.000 0.021 0.000 0.815 60 A HN 0.380 nan 8.150 nan 0.000 0.443 61 K N -0.429 119.965 120.400 -0.010 0.000 2.025 61 K HA -0.039 4.650 4.320 0.614 0.000 0.207 61 K C 1.862 178.444 176.600 -0.030 0.000 1.049 61 K CA 1.323 57.601 56.287 -0.014 0.000 0.933 61 K CB -0.374 32.114 32.500 -0.020 0.000 0.714 61 K HN 0.264 nan 8.250 nan 0.000 0.438 62 V N 1.633 121.480 119.914 -0.111 0.000 2.287 62 V HA -0.295 4.193 4.120 0.614 0.000 0.248 62 V C 2.382 178.515 176.094 0.065 0.000 1.053 62 V CA 2.131 64.407 62.300 -0.041 0.000 1.027 62 V CB -0.767 31.017 31.823 -0.065 0.000 0.646 62 V HN 0.385 nan 8.190 nan 0.000 0.447 63 A N -0.013 122.875 122.820 0.113 0.000 1.908 63 A HA -0.168 4.520 4.320 0.614 0.000 0.218 63 A C 2.417 180.147 177.584 0.243 0.000 1.181 63 A CA 2.265 54.449 52.037 0.244 0.000 0.627 63 A CB -0.837 18.290 19.000 0.211 0.000 0.818 63 A HN 0.605 nan 8.150 nan 0.000 0.445 64 A N -0.375 122.532 122.820 0.145 0.000 1.972 64 A HA 0.192 4.881 4.320 0.614 0.000 0.219 64 A C 2.451 180.098 177.584 0.105 0.000 1.169 64 A CA 1.953 54.068 52.037 0.130 0.000 0.635 64 A CB -0.856 18.196 19.000 0.086 0.000 0.810 64 A HN 1.035 nan 8.150 nan 0.000 0.446 65 A N -0.241 122.624 122.820 0.076 0.000 1.898 65 A HA 0.023 4.712 4.320 0.614 0.000 0.216 65 A C 2.144 179.739 177.584 0.019 0.000 1.181 65 A CA 1.344 53.406 52.037 0.043 0.000 0.620 65 A CB -0.519 18.500 19.000 0.031 0.000 0.819 65 A HN 0.461 nan 8.150 nan 0.000 0.442 66 L N -0.799 120.433 121.223 0.014 0.000 2.056 66 L HA -0.156 4.552 4.340 0.614 0.000 0.207 66 L C 2.807 179.530 176.870 -0.245 0.000 1.078 66 L CA 1.740 56.516 54.840 -0.107 0.000 0.749 66 L CB -1.002 40.956 42.059 -0.169 0.000 0.901 66 L HN 0.336 nan 8.230 nan 0.000 0.433 67 T N -0.430 114.094 114.554 -0.051 0.000 2.665 67 T HA -0.282 4.437 4.350 0.614 0.000 0.268 67 T C 1.925 176.644 174.700 0.032 0.000 1.035 67 T CA 1.657 63.785 62.100 0.046 0.000 1.151 67 T CB -0.167 68.908 68.868 0.345 0.000 0.862 67 T HN 0.241 nan 8.240 nan 0.000 0.438 68 K N 0.867 121.317 120.400 0.083 0.000 2.044 68 K HA -0.135 4.554 4.320 0.614 0.000 0.210 68 K C 2.505 179.221 176.600 0.193 0.000 1.049 68 K CA 1.427 57.801 56.287 0.146 0.000 0.927 68 K CB -0.350 32.196 32.500 0.076 0.000 0.713 68 K HN 0.304 nan 8.250 nan 0.000 0.443 69 A N 0.614 123.490 122.820 0.094 0.000 1.877 69 A HA -0.120 4.569 4.320 0.614 0.000 0.216 69 A C 2.243 179.906 177.584 0.131 0.000 1.186 69 A CA 1.707 53.832 52.037 0.146 0.000 0.620 69 A CB -0.700 18.400 19.000 0.166 0.000 0.822 69 A HN 0.185 nan 8.150 nan 0.000 0.443 70 V N 0.389 120.265 119.914 -0.063 0.000 2.469 70 V HA -0.265 4.224 4.120 0.614 0.000 0.251 70 V C 2.138 178.158 176.094 -0.123 0.000 1.064 70 V CA 2.242 64.386 62.300 -0.259 0.000 1.066 70 V CB -0.857 30.658 31.823 -0.514 0.000 0.667 70 V HN 0.650 nan 8.190 nan 0.000 0.461 71 E N -1.207 118.960 120.200 -0.054 0.000 2.511 71 E HA -0.049 4.670 4.350 0.614 0.000 0.196 71 E C 0.401 176.783 176.600 -0.364 0.000 1.066 71 E CA 0.386 56.691 56.400 -0.158 0.000 0.871 71 E CB 0.044 29.666 29.700 -0.130 0.000 0.863 71 E HN 0.760 nan 8.360 nan 0.000 0.520 72 H N -0.739 118.323 119.070 -0.013 0.000 2.790 72 H HA 0.207 5.131 4.556 0.614 0.000 0.232 72 H C 0.850 176.184 175.328 0.009 0.000 1.313 72 H CA -0.140 55.908 56.048 -0.000 0.000 1.011 72 H CB 0.259 30.023 29.762 0.004 0.000 2.105 72 H HN -0.016 nan 8.280 nan 0.000 0.580 73 L N -0.127 121.130 121.223 0.056 0.000 2.275 73 L HA -0.102 4.606 4.340 0.614 0.000 0.215 73 L C 1.106 178.006 176.870 0.050 0.000 1.119 73 L CA 0.977 55.850 54.840 0.055 0.000 0.790 73 L CB 0.119 42.173 42.059 -0.008 0.000 0.919 73 L HN 0.394 nan 8.230 nan 0.000 0.443 74 D N -0.613 119.810 120.400 0.037 0.000 2.317 74 D HA -0.091 4.917 4.640 0.614 0.000 0.211 74 D C 0.434 176.758 176.300 0.039 0.000 0.966 74 D CA 1.001 55.019 54.000 0.030 0.000 0.876 74 D CB 0.050 40.861 40.800 0.018 0.000 0.927 74 D HN 0.204 nan 8.370 nan 0.000 0.519 75 D N -0.277 120.160 120.400 0.062 0.000 2.714 75 D HA 0.124 5.133 4.640 0.614 0.000 0.264 75 D C 1.038 177.363 176.300 0.042 0.000 1.231 75 D CA -0.220 53.808 54.000 0.046 0.000 0.802 75 D CB 0.056 40.883 40.800 0.045 0.000 1.319 75 D HN -0.148 nan 8.370 nan 0.000 0.528 76 L N 1.598 122.840 121.223 0.031 0.000 2.017 76 L HA 0.029 4.737 4.340 0.614 0.000 0.208 76 L C -0.598 176.253 176.870 -0.032 0.000 1.073 76 L CA 1.116 55.961 54.840 0.008 0.000 0.745 76 L CB -1.233 40.826 42.059 0.000 0.000 0.894 76 L HN 0.303 nan 8.230 nan 0.000 0.432 77 P HA -0.161 nan 4.420 nan 0.000 0.216 77 P C 1.597 178.867 177.300 -0.051 0.000 1.153 77 P CA 1.842 64.912 63.100 -0.050 0.000 0.858 77 P CB -0.204 31.471 31.700 -0.041 0.000 0.789 78 G N 0.042 108.818 108.800 -0.040 0.000 2.433 78 G HA2 -0.248 4.080 3.960 0.614 0.000 0.216 78 G HA3 -0.248 4.080 3.960 0.614 0.000 0.216 78 G C 1.698 176.548 174.900 -0.083 0.000 1.186 78 G CA 1.045 46.116 45.100 -0.048 0.000 0.779 78 G HN 0.319 nan 8.290 nan 0.000 0.543 79 A N 0.339 123.094 122.820 -0.109 0.000 1.908 79 A HA 0.092 4.781 4.320 0.614 0.000 0.218 79 A C 2.012 179.515 177.584 -0.135 0.000 1.181 79 A CA 1.128 53.044 52.037 -0.202 0.000 0.627 79 A CB -0.324 18.552 19.000 -0.207 0.000 0.818 79 A HN 0.359 nan 8.150 nan 0.000 0.445 80 L N 0.535 121.704 121.223 -0.090 0.000 2.984 80 L HA 0.086 4.795 4.340 0.614 0.000 0.246 80 L C 2.100 178.937 176.870 -0.057 0.000 1.268 80 L CA 0.407 55.205 54.840 -0.070 0.000 1.054 80 L CB 0.011 42.022 42.059 -0.081 0.000 1.393 80 L HN 0.559 nan 8.230 nan 0.000 0.532 81 S N -0.067 115.600 115.700 -0.056 0.000 2.343 81 S HA -0.192 4.646 4.470 0.614 0.000 0.219 81 S C 1.716 176.299 174.600 -0.028 0.000 1.033 81 S CA 1.103 59.275 58.200 -0.047 0.000 1.014 81 S CB -0.012 63.160 63.200 -0.046 0.000 0.915 81 S HN 0.402 nan 8.310 nan 0.000 0.435 82 E N 1.744 121.936 120.200 -0.015 0.000 2.085 82 E HA -0.017 4.702 4.350 0.614 0.000 0.194 82 E C 2.239 178.865 176.600 0.043 0.000 0.994 82 E CA 1.064 57.469 56.400 0.008 0.000 0.801 82 E CB -0.734 28.974 29.700 0.013 0.000 0.743 82 E HN 0.586 nan 8.360 nan 0.000 0.453 83 L N 0.508 121.767 121.223 0.060 0.000 2.141 83 L HA -0.123 4.586 4.340 0.614 0.000 0.209 83 L C 2.620 179.602 176.870 0.186 0.000 1.094 83 L CA 0.965 55.897 54.840 0.153 0.000 0.763 83 L CB -0.378 41.749 42.059 0.113 0.000 0.908 83 L HN 0.101 nan 8.230 nan 0.000 0.437 84 S N -0.018 115.710 115.700 0.045 0.000 2.355 84 S HA -0.248 4.591 4.470 0.614 0.000 0.222 84 S C 1.672 176.275 174.600 0.004 0.000 1.031 84 S CA 1.863 60.056 58.200 -0.012 0.000 0.993 84 S CB -0.147 62.997 63.200 -0.093 0.000 0.859 84 S HN 0.472 nan 8.310 nan 0.000 0.453 85 D N 0.304 120.703 120.400 -0.000 0.000 2.123 85 D HA -0.110 4.899 4.640 0.614 0.000 0.196 85 D C 1.928 178.269 176.300 0.069 0.000 0.992 85 D CA 1.092 55.097 54.000 0.009 0.000 0.833 85 D CB -0.308 40.481 40.800 -0.017 0.000 0.954 85 D HN 0.353 nan 8.370 nan 0.000 0.455 86 L N -0.276 120.994 121.223 0.078 0.000 2.017 86 L HA -0.138 4.570 4.340 0.614 0.000 0.208 86 L C 1.944 178.815 176.870 0.001 0.000 1.073 86 L CA 1.979 56.841 54.840 0.038 0.000 0.745 86 L CB -0.698 41.370 42.059 0.016 0.000 0.894 86 L HN 0.141 nan 8.230 nan 0.000 0.432 87 H N -1.012 118.099 119.070 0.068 0.000 2.363 87 H HA 0.105 5.024 4.556 0.605 0.000 0.301 87 H C 2.065 177.450 175.328 0.095 0.000 1.074 87 H CA 1.444 57.559 56.048 0.111 0.000 1.354 87 H CB -0.229 29.674 29.762 0.234 0.000 1.397 87 H HN 0.495 nan 8.280 nan 0.000 0.516 88 A N -0.569 122.326 122.820 0.125 0.000 1.903 88 A HA -0.096 4.593 4.320 0.614 0.000 0.213 88 A C 1.962 179.590 177.584 0.074 0.000 1.185 88 A CA 1.558 53.591 52.037 -0.007 0.000 0.628 88 A CB -0.389 18.361 19.000 -0.417 0.000 0.830 88 A HN 0.490 nan 8.150 nan 0.000 0.446 89 H N -0.675 118.388 119.070 -0.012 0.000 2.344 89 H HA 0.160 5.085 4.556 0.615 0.000 0.307 89 H C 2.085 177.432 175.328 0.031 0.000 1.057 89 H CA 1.776 57.839 56.048 0.025 0.000 1.373 89 H CB 0.027 29.790 29.762 0.002 0.000 1.421 89 H HN 0.355 nan 8.280 nan 0.000 0.532 90 K N 0.083 120.513 120.400 0.051 0.000 2.005 90 K HA -0.015 4.673 4.320 0.614 0.000 0.206 90 K C 1.837 178.407 176.600 -0.050 0.000 1.044 90 K CA 1.361 57.636 56.287 -0.019 0.000 0.942 90 K CB 0.014 32.522 32.500 0.012 0.000 0.727 90 K HN 0.297 nan 8.250 nan 0.000 0.439 91 L N 0.537 121.741 121.223 -0.031 0.000 2.418 91 L HA 0.103 4.812 4.340 0.614 0.000 0.218 91 L C 0.142 177.062 176.870 0.083 0.000 1.125 91 L CA -0.078 54.752 54.840 -0.016 0.000 0.835 91 L CB 0.014 42.021 42.059 -0.086 0.000 0.953 91 L HN 0.178 nan 8.230 nan 0.000 0.454 92 R N 0.118 120.677 120.500 0.099 0.000 3.333 92 R HA -0.128 4.580 4.340 0.614 0.000 0.256 92 R C -0.651 175.805 176.300 0.260 0.000 1.010 92 R CA 0.198 56.394 56.100 0.160 0.000 0.680 92 R CB -2.843 27.511 30.300 0.090 0.000 1.102 92 R HN 0.090 nan 8.270 nan 0.000 0.440 93 V N 1.601 121.671 119.914 0.259 0.000 2.479 93 V HA -0.009 4.480 4.120 0.614 0.000 0.281 93 V C 1.306 177.555 176.094 0.258 0.000 1.031 93 V CA -0.344 62.066 62.300 0.183 0.000 1.038 93 V CB 1.036 32.876 31.823 0.030 0.000 0.981 93 V HN 0.193 nan 8.190 nan 0.000 0.478 94 D N 7.732 128.275 120.400 0.238 0.000 2.520 94 D HA 0.013 5.022 4.640 0.614 0.000 0.243 94 D C -1.415 175.020 176.300 0.225 0.000 1.160 94 D CA -1.335 52.792 54.000 0.211 0.000 0.877 94 D CB 1.747 42.669 40.800 0.203 0.000 1.150 94 D HN 0.263 nan 8.370 nan 0.000 0.494 95 P HA -0.149 nan 4.420 nan 0.000 0.218 95 P C 1.573 179.013 177.300 0.233 0.000 1.146 95 P CA 0.427 63.697 63.100 0.283 0.000 0.813 95 P CB 0.307 32.089 31.700 0.138 0.000 0.778 96 V N 0.176 120.163 119.914 0.122 0.000 2.490 96 V HA -0.235 4.253 4.120 0.614 0.000 0.250 96 V C 2.027 178.120 176.094 -0.001 0.000 1.061 96 V CA 1.784 64.113 62.300 0.048 0.000 1.064 96 V CB -1.145 30.689 31.823 0.020 0.000 0.670 96 V HN 0.198 nan 8.190 nan 0.000 0.461 97 N N -0.178 118.507 118.700 -0.025 0.000 2.309 97 N HA -0.108 5.001 4.740 0.614 0.000 0.182 97 N C 1.633 176.994 175.510 -0.249 0.000 1.018 97 N CA 1.270 54.213 53.050 -0.179 0.000 0.876 97 N CB -0.368 37.934 38.487 -0.309 0.000 0.972 97 N HN 0.480 nan 8.380 nan 0.000 0.434 98 F N 1.699 121.590 119.950 -0.098 0.000 2.186 98 F HA -0.029 4.890 4.527 0.653 0.000 0.299 98 F C 2.206 177.954 175.800 -0.086 0.000 1.090 98 F CA 0.939 58.882 58.000 -0.096 0.000 1.307 98 F CB -0.060 38.880 39.000 -0.099 0.000 1.019 98 F HN -0.040 nan 8.300 nan 0.000 0.489 99 K N 0.214 120.659 120.400 0.075 0.000 2.148 99 K HA -0.102 4.587 4.320 0.614 0.000 0.204 99 K C 1.969 178.530 176.600 -0.065 0.000 1.050 99 K CA 1.080 57.371 56.287 0.006 0.000 0.942 99 K CB -0.306 32.179 32.500 -0.024 0.000 0.724 99 K HN 0.309 nan 8.250 nan 0.000 0.446 100 L N 0.417 121.526 121.223 -0.189 0.000 2.044 100 L HA -0.153 4.556 4.340 0.614 0.000 0.205 100 L C 2.396 179.218 176.870 -0.079 0.000 1.075 100 L CA 0.558 55.185 54.840 -0.355 0.000 0.747 100 L CB -0.454 41.268 42.059 -0.563 0.000 0.903 100 L HN 0.149 nan 8.230 nan 0.000 0.435 101 L N -0.554 120.623 121.223 -0.076 0.000 2.093 101 L HA -0.126 4.582 4.340 0.614 0.000 0.208 101 L C 2.536 179.420 176.870 0.023 0.000 1.085 101 L CA 1.623 56.441 54.840 -0.037 0.000 0.755 101 L CB -0.434 41.564 42.059 -0.101 0.000 0.904 101 L HN 0.064 nan 8.230 nan 0.000 0.435 102 S N -1.370 114.358 115.700 0.046 0.000 2.355 102 S HA -0.243 4.596 4.470 0.614 0.000 0.222 102 S C 1.933 176.607 174.600 0.123 0.000 1.031 102 S CA 1.336 59.585 58.200 0.081 0.000 0.993 102 S CB -0.555 62.693 63.200 0.080 0.000 0.859 102 S HN 0.766 nan 8.310 nan 0.000 0.453 103 H N 1.711 120.812 119.070 0.051 0.000 2.352 103 H HA -0.004 4.912 4.556 0.600 0.000 0.299 103 H C 2.076 177.459 175.328 0.091 0.000 1.097 103 H CA 1.984 58.083 56.048 0.085 0.000 1.311 103 H CB -0.458 29.359 29.762 0.091 0.000 1.377 103 H HN 0.224 nan 8.280 nan 0.000 0.504 104 S N -0.031 115.670 115.700 0.002 0.000 2.382 104 S HA -0.107 4.731 4.470 0.614 0.000 0.228 104 S C 2.285 176.832 174.600 -0.088 0.000 1.027 104 S CA 1.228 59.391 58.200 -0.061 0.000 0.991 104 S CB -0.273 62.956 63.200 0.050 0.000 0.823 104 S HN 0.360 nan 8.310 nan 0.000 0.469 105 L N 0.969 122.183 121.223 -0.015 0.000 2.056 105 L HA -0.079 4.629 4.340 0.614 0.000 0.207 105 L C 2.232 179.101 176.870 -0.003 0.000 1.078 105 L CA 1.011 55.873 54.840 0.036 0.000 0.749 105 L CB -0.525 41.603 42.059 0.115 0.000 0.901 105 L HN 0.292 nan 8.230 nan 0.000 0.433 106 L N -1.178 120.034 121.223 -0.019 0.000 2.046 106 L HA -0.203 4.505 4.340 0.614 0.000 0.208 106 L C 2.556 179.218 176.870 -0.347 0.000 1.077 106 L CA 0.889 55.694 54.840 -0.060 0.000 0.747 106 L CB -0.626 41.471 42.059 0.064 0.000 0.896 106 L HN 0.066 nan 8.230 nan 0.000 0.432 107 V N -0.274 119.419 119.914 -0.370 0.000 2.282 107 V HA -0.329 4.160 4.120 0.614 0.000 0.249 107 V C 2.584 178.459 176.094 -0.365 0.000 1.057 107 V CA 2.497 64.560 62.300 -0.395 0.000 1.032 107 V CB -0.883 30.714 31.823 -0.376 0.000 0.645 107 V HN 0.503 nan 8.190 nan 0.000 0.447 108 T N 0.294 114.686 114.554 -0.269 0.000 2.708 108 T HA -0.140 4.578 4.350 0.614 0.000 0.266 108 T C 1.875 176.377 174.700 -0.330 0.000 1.037 108 T CA 1.656 63.616 62.100 -0.234 0.000 1.146 108 T CB -0.301 68.496 68.868 -0.118 0.000 0.865 108 T HN 0.299 nan 8.240 nan 0.000 0.435 109 L N 0.717 121.752 121.223 -0.312 0.000 2.027 109 L HA -0.044 4.664 4.340 0.614 0.000 0.206 109 L C 3.101 179.667 176.870 -0.507 0.000 1.074 109 L CA 1.151 55.817 54.840 -0.290 0.000 0.745 109 L CB -0.744 41.306 42.059 -0.015 0.000 0.898 109 L HN 0.235 nan 8.230 nan 0.000 0.433 110 A N -0.709 121.522 122.820 -0.982 0.000 1.917 110 A HA -0.294 4.394 4.320 0.614 0.000 0.219 110 A C 2.553 179.813 177.584 -0.539 0.000 1.182 110 A CA 2.362 53.730 52.037 -1.116 0.000 0.633 110 A CB -0.813 17.434 19.000 -1.256 0.000 0.819 110 A HN 0.403 nan 8.150 nan 0.000 0.448 111 S N -1.592 113.811 115.700 -0.495 0.000 2.368 111 S HA -0.174 4.665 4.470 0.614 0.000 0.224 111 S C 1.948 176.252 174.600 -0.493 0.000 1.029 111 S CA 1.374 59.289 58.200 -0.475 0.000 0.988 111 S CB -0.505 62.359 63.200 -0.560 0.000 0.838 111 S HN 0.734 nan 8.310 nan 0.000 0.462 112 H N -0.260 118.586 119.070 -0.373 0.000 2.525 112 H HA 0.310 5.232 4.556 0.610 0.000 0.275 112 H C 0.334 175.547 175.328 -0.192 0.000 0.984 112 H CA 0.610 56.461 56.048 -0.328 0.000 1.264 112 H CB 0.228 29.617 29.762 -0.621 0.000 1.432 112 H HN 0.330 nan 8.280 nan 0.000 0.549 113 L N 2.634 123.817 121.223 -0.067 0.000 2.999 113 L HA 0.180 4.889 4.340 0.614 0.000 0.263 113 L C -1.641 175.252 176.870 0.039 0.000 1.320 113 L CA -1.073 53.780 54.840 0.021 0.000 0.913 113 L CB 1.278 43.388 42.059 0.086 0.000 1.296 113 L HN -0.033 nan 8.230 nan 0.000 0.546 114 P HA -0.048 nan 4.420 nan 0.000 0.223 114 P C 1.167 178.510 177.300 0.072 0.000 1.151 114 P CA 0.905 64.013 63.100 0.013 0.000 0.787 114 P CB 0.548 32.227 31.700 -0.034 0.000 0.788 115 S N -0.261 115.476 115.700 0.061 0.000 2.478 115 S HA 0.001 4.839 4.470 0.614 0.000 0.222 115 S C 1.360 176.009 174.600 0.082 0.000 1.008 115 S CA 0.665 58.903 58.200 0.063 0.000 0.928 115 S CB -0.327 62.898 63.200 0.042 0.000 0.781 115 S HN 0.231 nan 8.310 nan 0.000 0.518 116 D N -0.002 120.464 120.400 0.110 0.000 2.366 116 D HA 0.105 5.114 4.640 0.614 0.000 0.205 116 D C -0.059 176.329 176.300 0.147 0.000 1.022 116 D CA 0.233 54.301 54.000 0.112 0.000 0.868 116 D CB 0.090 40.957 40.800 0.111 0.000 0.953 116 D HN 0.312 nan 8.370 nan 0.000 0.514 117 F N 3.190 123.154 119.950 0.023 0.000 2.606 117 F HA 0.103 4.999 4.527 0.616 0.000 0.347 117 F C 0.854 176.685 175.800 0.052 0.000 1.207 117 F CA -0.611 57.407 58.000 0.029 0.000 1.306 117 F CB -0.283 38.708 39.000 -0.015 0.000 1.657 117 F HN -0.287 nan 8.300 nan 0.000 0.606 118 T N 0.618 115.142 114.554 -0.051 0.000 2.766 118 T HA 0.223 4.942 4.350 0.614 0.000 0.295 118 T C -1.577 173.061 174.700 -0.104 0.000 1.024 118 T CA -1.437 60.644 62.100 -0.032 0.000 1.018 118 T CB 1.092 69.947 68.868 -0.021 0.000 1.002 118 T HN 0.130 nan 8.240 nan 0.000 0.532 119 P HA -0.050 nan 4.420 nan 0.000 0.215 119 P C 1.668 178.908 177.300 -0.101 0.000 1.153 119 P CA 1.590 64.661 63.100 -0.048 0.000 0.853 119 P CB -0.326 31.360 31.700 -0.023 0.000 0.788 120 A N -0.799 121.973 122.820 -0.079 0.000 1.902 120 A HA -0.142 4.547 4.320 0.614 0.000 0.217 120 A C 2.330 179.859 177.584 -0.091 0.000 1.181 120 A CA 1.702 53.696 52.037 -0.073 0.000 0.623 120 A CB -1.629 17.343 19.000 -0.047 0.000 0.818 120 A HN 0.035 nan 8.150 nan 0.000 0.443 121 V N -0.550 119.288 119.914 -0.128 0.000 2.358 121 V HA -0.271 4.218 4.120 0.614 0.000 0.246 121 V C 2.396 178.343 176.094 -0.244 0.000 1.047 121 V CA 2.179 64.386 62.300 -0.155 0.000 1.035 121 V CB -1.027 30.708 31.823 -0.147 0.000 0.658 121 V HN 0.858 nan 8.190 nan 0.000 0.452 122 H N 0.306 118.996 119.070 -0.633 0.000 2.319 122 H HA -0.222 4.702 4.556 0.614 0.000 0.297 122 H C 2.244 177.448 175.328 -0.206 0.000 1.097 122 H CA 1.609 57.232 56.048 -0.707 0.000 1.285 122 H CB 0.084 29.433 29.762 -0.688 0.000 1.368 122 H HN 0.419 nan 8.280 nan 0.000 0.495 123 A N 0.102 122.869 122.820 -0.089 0.000 1.902 123 A HA -0.160 4.528 4.320 0.614 0.000 0.217 123 A C 2.603 180.193 177.584 0.009 0.000 1.181 123 A CA 1.711 53.703 52.037 -0.075 0.000 0.623 123 A CB -0.734 18.204 19.000 -0.102 0.000 0.818 123 A HN 0.507 nan 8.150 nan 0.000 0.443 124 S N -0.050 115.651 115.700 0.002 0.000 2.368 124 S HA -0.097 4.742 4.470 0.614 0.000 0.225 124 S C 1.827 176.493 174.600 0.110 0.000 1.030 124 S CA 1.466 59.687 58.200 0.035 0.000 0.999 124 S CB -0.466 62.735 63.200 0.002 0.000 0.844 124 S HN 0.500 nan 8.310 nan 0.000 0.459 125 L N 1.138 122.438 121.223 0.128 0.000 2.083 125 L HA -0.164 4.544 4.340 0.614 0.000 0.209 125 L C 2.407 179.450 176.870 0.289 0.000 1.083 125 L CA 1.503 56.497 54.840 0.256 0.000 0.752 125 L CB -0.574 41.647 42.059 0.270 0.000 0.899 125 L HN 0.301 nan 8.230 nan 0.000 0.433 126 D N 0.160 120.701 120.400 0.234 0.000 2.117 126 D HA -0.200 4.808 4.640 0.614 0.000 0.197 126 D C 2.159 178.541 176.300 0.136 0.000 0.987 126 D CA 1.381 55.502 54.000 0.202 0.000 0.829 126 D CB 0.160 41.076 40.800 0.195 0.000 0.961 126 D HN 0.094 nan 8.370 nan 0.000 0.460 127 K N -0.774 119.699 120.400 0.122 0.000 2.057 127 K HA -0.124 4.564 4.320 0.614 0.000 0.207 127 K C 2.092 178.763 176.600 0.119 0.000 1.049 127 K CA 0.889 57.230 56.287 0.091 0.000 0.931 127 K CB -0.393 32.151 32.500 0.073 0.000 0.714 127 K HN 0.231 nan 8.250 nan 0.000 0.440 128 F N 2.208 122.164 119.950 0.009 0.000 2.069 128 F HA -0.184 4.713 4.527 0.617 0.000 0.298 128 F C 1.784 177.576 175.800 -0.013 0.000 1.113 128 F CA 1.399 59.392 58.000 -0.012 0.000 1.214 128 F CB -0.449 38.542 39.000 -0.016 0.000 0.978 128 F HN -0.126 nan 8.300 nan 0.000 0.474 129 L N 0.033 121.139 121.223 -0.194 0.000 2.083 129 L HA -0.154 4.554 4.340 0.614 0.000 0.209 129 L C 2.810 179.567 176.870 -0.188 0.000 1.083 129 L CA 1.093 55.755 54.840 -0.297 0.000 0.752 129 L CB -1.265 40.762 42.059 -0.053 0.000 0.899 129 L HN 0.286 nan 8.230 nan 0.000 0.433 130 A N 0.293 123.064 122.820 -0.082 0.000 1.933 130 A HA -0.198 4.490 4.320 0.614 0.000 0.218 130 A C 2.030 179.544 177.584 -0.116 0.000 1.175 130 A CA 1.911 53.909 52.037 -0.066 0.000 0.628 130 A CB -0.479 18.511 19.000 -0.017 0.000 0.814 130 A HN 0.414 nan 8.150 nan 0.000 0.444 131 N N -0.013 118.612 118.700 -0.126 0.000 2.171 131 N HA -0.076 5.033 4.740 0.614 0.000 0.184 131 N C 1.630 177.024 175.510 -0.195 0.000 1.021 131 N CA 1.375 54.352 53.050 -0.121 0.000 0.854 131 N CB -0.627 37.828 38.487 -0.053 0.000 0.994 131 N HN 0.213 nan 8.380 nan 0.000 0.426 132 V N 0.894 120.621 119.914 -0.311 0.000 2.287 132 V HA -0.231 4.258 4.120 0.614 0.000 0.248 132 V C 2.166 178.078 176.094 -0.303 0.000 1.053 132 V CA 1.712 63.808 62.300 -0.339 0.000 1.027 132 V CB -0.695 30.820 31.823 -0.512 0.000 0.646 132 V HN 0.288 nan 8.190 nan 0.000 0.447 133 S N -0.616 114.913 115.700 -0.285 0.000 2.368 133 S HA -0.209 4.630 4.470 0.614 0.000 0.225 133 S C 2.070 176.395 174.600 -0.459 0.000 1.030 133 S CA 1.918 59.880 58.200 -0.396 0.000 0.999 133 S CB -0.450 62.639 63.200 -0.185 0.000 0.844 133 S HN 0.687 nan 8.310 nan 0.000 0.459 134 T N 2.211 116.601 114.554 -0.274 0.000 2.684 134 T HA -0.079 4.639 4.350 0.614 0.000 0.267 134 T C 1.952 176.517 174.700 -0.225 0.000 1.036 134 T CA 1.361 63.334 62.100 -0.211 0.000 1.148 134 T CB -0.463 68.328 68.868 -0.128 0.000 0.863 134 T HN 0.185 nan 8.240 nan 0.000 0.436 135 V N 1.512 121.296 119.914 -0.217 0.000 2.295 135 V HA -0.103 4.385 4.120 0.614 0.000 0.246 135 V C 2.385 178.334 176.094 -0.242 0.000 1.049 135 V CA 1.497 63.683 62.300 -0.190 0.000 1.024 135 V CB -0.650 31.081 31.823 -0.153 0.000 0.648 135 V HN 0.455 nan 8.190 nan 0.000 0.447 136 L N 0.669 121.687 121.223 -0.342 0.000 2.549 136 L HA -0.057 4.652 4.340 0.614 0.000 0.229 136 L C 1.874 178.466 176.870 -0.464 0.000 1.158 136 L CA 1.516 56.123 54.840 -0.388 0.000 0.842 136 L CB -0.660 41.111 42.059 -0.479 0.000 0.952 136 L HN 0.577 nan 8.230 nan 0.000 0.452 137 T N -5.611 108.654 114.554 -0.482 0.000 3.228 137 T HA 0.088 4.806 4.350 0.614 0.000 0.278 137 T C 1.181 175.750 174.700 -0.218 0.000 1.014 137 T CA 0.252 62.145 62.100 -0.346 0.000 0.904 137 T CB 0.214 68.895 68.868 -0.312 0.000 1.110 137 T HN 0.215 nan 8.240 nan 0.000 0.541 138 S N 0.260 115.814 115.700 -0.245 0.000 2.557 138 S HA 0.358 5.196 4.470 0.614 0.000 0.223 138 S C 0.272 174.771 174.600 -0.168 0.000 0.969 138 S CA -0.624 57.496 58.200 -0.134 0.000 0.927 138 S CB -0.059 63.075 63.200 -0.110 0.000 0.806 138 S HN 0.191 nan 8.310 nan 0.000 0.489 139 K N 0.904 121.043 120.400 -0.435 0.000 2.541 139 K HA 0.417 5.105 4.320 0.614 0.000 0.250 139 K C -1.367 174.872 176.600 -0.603 0.000 0.950 139 K CA -0.401 55.675 56.287 -0.351 0.000 0.805 139 K CB 1.660 34.022 32.500 -0.230 0.000 1.166 139 K HN 0.159 nan 8.250 nan 0.000 0.430 140 Y N 1.527 121.850 120.300 0.038 0.000 2.917 140 Y HA 0.264 5.181 4.550 0.611 0.000 0.177 140 Y C 0.434 176.409 175.900 0.126 0.000 0.935 140 Y CA 0.148 58.297 58.100 0.082 0.000 1.653 140 Y CB 0.050 38.545 38.460 0.059 0.000 1.223 140 Y HN 0.547 nan 8.280 nan 0.000 0.443 141 R N 0.000 120.639 120.500 0.232 0.000 2.786 141 R HA 0.000 4.709 4.340 0.614 0.000 0.208 141 R CA 0.000 56.199 56.100 0.165 0.000 0.921 141 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535