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 1ydz_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 L N 3.860 125.103 121.223 0.035 0.000 2.319 2 L HA 0.635 4.979 4.340 0.007 0.000 0.280 2 L C 1.219 178.109 176.870 0.032 0.000 1.099 2 L CA -0.390 54.480 54.840 0.051 0.000 0.828 2 L CB 1.489 43.601 42.059 0.088 0.000 1.150 2 L HN 1.072 nan 8.230 nan 0.000 0.442 3 S N 3.350 119.066 115.700 0.026 0.000 2.601 3 S HA 0.319 4.793 4.470 0.007 0.000 0.271 3 S C -1.859 172.749 174.600 0.013 0.000 1.305 3 S CA -1.239 56.970 58.200 0.015 0.000 1.022 3 S CB 1.516 64.722 63.200 0.010 0.000 0.940 3 S HN 0.391 nan 8.310 nan 0.000 0.525 4 P HA -0.077 nan 4.420 nan 0.000 0.216 4 P C 1.476 178.776 177.300 -0.000 0.000 1.150 4 P CA 1.894 64.996 63.100 0.003 0.000 0.843 4 P CB -0.187 31.514 31.700 0.002 0.000 0.787 5 A N -0.349 122.471 122.820 -0.000 0.000 1.930 5 A HA -0.199 4.125 4.320 0.007 0.000 0.217 5 A C 2.031 179.612 177.584 -0.004 0.000 1.175 5 A CA 1.852 53.887 52.037 -0.003 0.000 0.627 5 A CB -1.240 17.758 19.000 -0.003 0.000 0.815 5 A HN 0.091 nan 8.150 nan 0.000 0.443 6 D N 0.220 120.621 120.400 0.002 0.000 2.084 6 D HA -0.129 4.515 4.640 0.007 0.000 0.196 6 D C 1.914 178.203 176.300 -0.017 0.000 0.985 6 D CA 1.430 55.433 54.000 0.006 0.000 0.826 6 D CB -0.308 40.511 40.800 0.031 0.000 0.978 6 D HN 0.479 nan 8.370 nan 0.000 0.456 7 K N 0.408 120.802 120.400 -0.010 0.000 2.074 7 K HA -0.120 4.204 4.320 0.007 0.000 0.209 7 K C 2.197 178.766 176.600 -0.052 0.000 1.048 7 K CA 1.151 57.417 56.287 -0.035 0.000 0.926 7 K CB -0.660 31.835 32.500 -0.009 0.000 0.713 7 K HN 0.073 nan 8.250 nan 0.000 0.444 8 T N 1.861 116.398 114.554 -0.028 0.000 2.708 8 T HA -0.095 4.260 4.350 0.007 0.000 0.266 8 T C 1.715 176.401 174.700 -0.024 0.000 1.037 8 T CA 1.347 63.434 62.100 -0.022 0.000 1.146 8 T CB -0.250 68.612 68.868 -0.011 0.000 0.865 8 T HN 0.215 nan 8.240 nan 0.000 0.435 9 N N 0.918 119.604 118.700 -0.023 0.000 2.104 9 N HA -0.086 4.658 4.740 0.007 0.000 0.190 9 N C 1.972 177.468 175.510 -0.024 0.000 1.024 9 N CA 0.853 53.894 53.050 -0.016 0.000 0.853 9 N CB -0.782 37.699 38.487 -0.011 0.000 1.008 9 N HN 0.209 nan 8.380 nan 0.000 0.424 10 V N 1.315 121.176 119.914 -0.087 0.000 2.255 10 V HA -0.241 3.883 4.120 0.007 0.000 0.247 10 V C 2.315 178.354 176.094 -0.092 0.000 1.051 10 V CA 1.616 63.800 62.300 -0.193 0.000 1.018 10 V CB -0.448 31.080 31.823 -0.492 0.000 0.641 10 V HN 0.252 nan 8.190 nan 0.000 0.445 11 K N -0.021 120.332 120.400 -0.079 0.000 2.032 11 K HA -0.186 4.138 4.320 0.007 0.000 0.209 11 K C 2.271 178.899 176.600 0.047 0.000 1.048 11 K CA 1.701 57.982 56.287 -0.009 0.000 0.927 11 K CB -0.613 31.875 32.500 -0.020 0.000 0.712 11 K HN 0.478 nan 8.250 nan 0.000 0.441 12 A N 1.078 123.915 122.820 0.028 0.000 1.841 12 A HA -0.222 4.102 4.320 0.007 0.000 0.216 12 A C 2.332 179.959 177.584 0.070 0.000 1.199 12 A CA 2.314 54.375 52.037 0.040 0.000 0.621 12 A CB -1.318 17.698 19.000 0.027 0.000 0.835 12 A HN 0.393 nan 8.150 nan 0.000 0.445 13 A N -1.545 121.328 122.820 0.089 0.000 1.852 13 A HA -0.284 4.040 4.320 0.007 0.000 0.217 13 A C 2.199 179.886 177.584 0.171 0.000 1.215 13 A CA 1.806 53.927 52.037 0.140 0.000 0.641 13 A CB -1.291 17.808 19.000 0.166 0.000 0.838 13 A HN 0.859 nan 8.150 nan 0.000 0.450 14 W N 0.677 121.978 121.300 0.002 0.000 2.425 14 W HA -0.086 4.579 4.660 0.008 0.000 0.277 14 W C 2.149 178.673 176.519 0.010 0.000 1.231 14 W CA 1.283 58.635 57.345 0.011 0.000 1.248 14 W CB -0.452 28.988 29.460 -0.032 0.000 1.117 14 W HN 0.431 nan 8.180 nan 0.000 0.568 15 G N 1.172 110.051 108.800 0.131 0.000 2.442 15 G HA2 -0.297 3.667 3.960 0.007 0.000 0.219 15 G HA3 -0.297 3.667 3.960 0.007 0.000 0.219 15 G C 1.601 176.489 174.900 -0.019 0.000 1.141 15 G CA 0.899 46.031 45.100 0.053 0.000 0.763 15 G HN 0.085 nan 8.290 nan 0.000 0.554 16 K N 0.514 120.906 120.400 -0.014 0.000 2.025 16 K HA 0.023 4.347 4.320 0.007 0.000 0.207 16 K C 2.609 179.165 176.600 -0.073 0.000 1.049 16 K CA 0.788 57.066 56.287 -0.015 0.000 0.933 16 K CB -1.211 31.306 32.500 0.028 0.000 0.714 16 K HN 0.269 nan 8.250 nan 0.000 0.438 17 V N 1.314 121.106 119.914 -0.202 0.000 2.317 17 V HA -0.281 3.843 4.120 0.007 0.000 0.251 17 V C 2.007 177.861 176.094 -0.401 0.000 1.065 17 V CA 1.923 63.974 62.300 -0.415 0.000 1.049 17 V CB -1.628 29.607 31.823 -0.980 0.000 0.651 17 V HN 0.570 nan 8.190 nan 0.000 0.450 18 G N 0.331 108.918 108.800 -0.355 0.000 2.684 18 G HA2 -0.397 3.567 3.960 0.007 0.000 0.342 18 G HA3 -0.397 3.567 3.960 0.007 0.000 0.342 18 G C 1.181 175.866 174.900 -0.358 0.000 1.316 18 G CA 1.270 46.211 45.100 -0.264 0.000 0.994 18 G HN 1.255 nan 8.290 nan 0.000 0.541 19 A N -0.617 121.948 122.820 -0.426 0.000 2.259 19 A HA 0.113 4.437 4.320 0.007 0.000 0.212 19 A C 1.636 178.810 177.584 -0.684 0.000 1.178 19 A CA 1.920 53.648 52.037 -0.515 0.000 0.734 19 A CB -0.541 18.178 19.000 -0.468 0.000 0.774 19 A HN 0.747 nan 8.150 nan 0.000 0.481 20 H N -1.486 117.273 119.070 -0.518 0.000 2.549 20 H HA 0.363 4.923 4.556 0.007 0.000 0.279 20 H C 2.113 176.821 175.328 -1.033 0.000 1.018 20 H CA 0.476 56.069 56.048 -0.758 0.000 1.175 20 H CB -0.122 29.080 29.762 -0.933 0.000 1.485 20 H HN 0.510 nan 8.280 nan 0.000 0.543 21 A N 1.573 123.972 122.820 -0.702 0.000 1.903 21 A HA -0.198 4.126 4.320 0.007 0.000 0.219 21 A C 2.723 180.194 177.584 -0.189 0.000 1.191 21 A CA 1.958 53.690 52.037 -0.508 0.000 0.638 21 A CB -1.223 17.612 19.000 -0.275 0.000 0.823 21 A HN 0.484 nan 8.150 nan 0.000 0.451 22 G N -0.894 107.819 108.800 -0.145 0.000 2.418 22 G HA2 -0.196 3.768 3.960 0.007 0.000 0.217 22 G HA3 -0.196 3.768 3.960 0.007 0.000 0.217 22 G C 1.432 176.317 174.900 -0.026 0.000 1.158 22 G CA 0.940 46.012 45.100 -0.046 0.000 0.771 22 G HN 0.675 nan 8.290 nan 0.000 0.545 23 E N -0.427 119.726 120.200 -0.078 0.000 2.077 23 E HA -0.144 4.210 4.350 0.007 0.000 0.193 23 E C 2.275 178.972 176.600 0.162 0.000 0.989 23 E CA 0.956 57.365 56.400 0.015 0.000 0.800 23 E CB -0.185 29.519 29.700 0.006 0.000 0.746 23 E HN 0.493 nan 8.360 nan 0.000 0.452 24 Y N 0.423 120.654 120.300 -0.114 0.000 2.133 24 Y HA -0.054 4.500 4.550 0.007 0.000 0.287 24 Y C 2.636 178.520 175.900 -0.026 0.000 1.134 24 Y CA 0.924 58.953 58.100 -0.118 0.000 1.133 24 Y CB -1.416 36.937 38.460 -0.180 0.000 0.987 24 Y HN 0.050 nan 8.280 nan 0.000 0.502 25 G N 0.205 109.117 108.800 0.186 0.000 2.553 25 G HA2 -0.335 3.629 3.960 0.007 0.000 0.218 25 G HA3 -0.335 3.629 3.960 0.007 0.000 0.218 25 G C 2.020 176.959 174.900 0.065 0.000 1.195 25 G CA 2.178 47.351 45.100 0.122 0.000 0.779 25 G HN 0.489 nan 8.290 nan 0.000 0.577 26 A N 0.476 123.335 122.820 0.065 0.000 1.884 26 A HA -0.200 4.124 4.320 0.007 0.000 0.219 26 A C 2.221 179.834 177.584 0.048 0.000 1.197 26 A CA 2.370 54.440 52.037 0.055 0.000 0.637 26 A CB -0.679 18.352 19.000 0.051 0.000 0.827 26 A HN 0.533 nan 8.150 nan 0.000 0.450 27 E N -0.641 119.600 120.200 0.069 0.000 2.077 27 E HA -0.115 4.239 4.350 0.007 0.000 0.193 27 E C 2.206 178.807 176.600 0.002 0.000 0.989 27 E CA 0.957 57.390 56.400 0.055 0.000 0.800 27 E CB -0.233 29.508 29.700 0.068 0.000 0.746 27 E HN 0.576 nan 8.360 nan 0.000 0.452 28 A N 0.662 123.479 122.820 -0.005 0.000 1.969 28 A HA -0.116 4.208 4.320 0.007 0.000 0.218 28 A C 2.122 179.632 177.584 -0.123 0.000 1.169 28 A CA 0.839 52.850 52.037 -0.045 0.000 0.635 28 A CB -0.438 18.563 19.000 0.001 0.000 0.810 28 A HN 0.242 nan 8.150 nan 0.000 0.445 29 L N -0.912 120.215 121.223 -0.160 0.000 2.072 29 L HA -0.156 4.188 4.340 0.007 0.000 0.205 29 L C 2.617 179.169 176.870 -0.530 0.000 1.079 29 L CA 1.683 56.275 54.840 -0.414 0.000 0.752 29 L CB -0.426 41.453 42.059 -0.299 0.000 0.906 29 L HN 0.578 nan 8.230 nan 0.000 0.436 30 E N 0.413 120.519 120.200 -0.157 0.000 2.110 30 E HA -0.249 4.105 4.350 0.007 0.000 0.193 30 E C 2.353 178.947 176.600 -0.010 0.000 0.988 30 E CA 1.119 57.533 56.400 0.024 0.000 0.804 30 E CB 0.111 29.872 29.700 0.102 0.000 0.745 30 E HN 0.335 nan 8.360 nan 0.000 0.458 31 R N -0.190 120.265 120.500 -0.075 0.000 2.090 31 R HA -0.054 4.290 4.340 0.007 0.000 0.228 31 R C 2.492 178.718 176.300 -0.123 0.000 1.110 31 R CA 1.460 57.506 56.100 -0.089 0.000 0.973 31 R CB -0.165 30.079 30.300 -0.094 0.000 0.869 31 R HN 0.325 nan 8.270 nan 0.000 0.440 32 M N -0.244 119.258 119.600 -0.162 0.000 2.156 32 M HA -0.117 4.367 4.480 0.007 0.000 0.264 32 M C 1.221 177.535 176.300 0.023 0.000 1.067 32 M CA 1.608 56.874 55.300 -0.056 0.000 1.131 32 M CB 0.006 32.545 32.600 -0.102 0.000 1.368 32 M HN 0.003 nan 8.290 nan 0.000 0.416 33 F N 0.865 120.837 119.950 0.037 0.000 2.154 33 F HA -0.219 4.311 4.527 0.006 0.000 0.301 33 F C 2.210 178.014 175.800 0.005 0.000 1.087 33 F CA 1.302 59.318 58.000 0.027 0.000 1.274 33 F CB -1.195 37.798 39.000 -0.013 0.000 1.009 33 F HN 0.181 nan 8.300 nan 0.000 0.485 34 L N -1.177 120.124 121.223 0.130 0.000 2.068 34 L HA -0.165 4.179 4.340 0.007 0.000 0.204 34 L C 2.360 179.189 176.870 -0.069 0.000 1.076 34 L CA 1.257 56.114 54.840 0.028 0.000 0.753 34 L CB -0.410 41.646 42.059 -0.005 0.000 0.910 34 L HN 0.042 nan 8.230 nan 0.000 0.439 35 S N -0.816 114.745 115.700 -0.231 0.000 2.425 35 S HA 0.040 4.514 4.470 0.007 0.000 0.225 35 S C 0.335 174.610 174.600 -0.541 0.000 1.024 35 S CA 0.597 58.488 58.200 -0.516 0.000 0.951 35 S CB 0.025 62.723 63.200 -0.836 0.000 0.796 35 S HN 0.262 nan 8.310 nan 0.000 0.498 36 F N 1.387 121.396 119.950 0.097 0.000 2.622 36 F HA 0.371 4.902 4.527 0.007 0.000 0.338 36 F C -2.153 173.736 175.800 0.149 0.000 1.334 36 F CA -2.197 55.867 58.000 0.108 0.000 1.179 36 F CB 0.991 40.052 39.000 0.102 0.000 1.471 36 F HN -0.063 nan 8.300 nan 0.000 0.576 37 P HA -0.196 nan 4.420 nan 0.000 0.227 37 P C 1.534 178.947 177.300 0.187 0.000 1.145 37 P CA 1.511 64.723 63.100 0.187 0.000 0.769 37 P CB -0.129 31.637 31.700 0.110 0.000 0.769 38 T N -3.458 111.226 114.554 0.218 0.000 3.043 38 T HA -0.065 4.289 4.350 0.007 0.000 0.263 38 T C 1.732 176.576 174.700 0.240 0.000 1.094 38 T CA 1.490 63.691 62.100 0.170 0.000 1.127 38 T CB -1.488 67.460 68.868 0.133 0.000 0.905 38 T HN 0.200 nan 8.240 nan 0.000 0.490 39 T N 0.232 115.004 114.554 0.365 0.000 2.977 39 T HA 0.027 4.381 4.350 0.007 0.000 0.271 39 T C 1.756 176.840 174.700 0.640 0.000 1.105 39 T CA 0.621 63.033 62.100 0.520 0.000 1.116 39 T CB -0.490 68.661 68.868 0.472 0.000 0.878 39 T HN 0.460 nan 8.240 nan 0.000 0.509 40 K N 1.361 121.987 120.400 0.377 0.000 2.288 40 K HA -0.030 4.294 4.320 0.007 0.000 0.201 40 K C 2.504 179.139 176.600 0.058 0.000 1.048 40 K CA 1.460 57.796 56.287 0.082 0.000 0.956 40 K CB -0.476 31.973 32.500 -0.085 0.000 0.746 40 K HN 0.669 nan 8.250 nan 0.000 0.461 41 T N -1.764 112.784 114.554 -0.011 0.000 3.155 41 T HA -0.112 4.242 4.350 0.007 0.000 0.264 41 T C 1.133 175.649 174.700 -0.307 0.000 1.160 41 T CA 0.736 62.720 62.100 -0.194 0.000 1.075 41 T CB -0.264 68.424 68.868 -0.300 0.000 0.921 41 T HN 0.168 nan 8.240 nan 0.000 0.533 42 Y N -0.325 119.957 120.300 -0.029 0.000 2.467 42 Y HA 0.474 5.028 4.550 0.007 0.000 0.250 42 Y C 0.215 175.803 175.900 -0.521 0.000 1.155 42 Y CA -1.373 56.569 58.100 -0.263 0.000 1.249 42 Y CB 0.461 38.714 38.460 -0.344 0.000 1.146 42 Y HN 0.271 nan 8.280 nan 0.000 0.524 43 F N 0.268 120.175 119.950 -0.072 0.000 2.619 43 F HA 0.339 4.871 4.527 0.007 0.000 0.382 43 F C -1.853 173.827 175.800 -0.200 0.000 1.466 43 F CA -1.899 55.904 58.000 -0.327 0.000 1.137 43 F CB 0.706 39.243 39.000 -0.771 0.000 1.205 43 F HN -0.148 nan 8.300 nan 0.000 0.525 44 P HA -0.190 nan 4.420 nan 0.000 0.221 44 P C 1.083 178.491 177.300 0.179 0.000 1.150 44 P CA 1.620 64.788 63.100 0.113 0.000 0.800 44 P CB -0.102 31.651 31.700 0.087 0.000 0.787 45 H N -2.416 116.730 119.070 0.127 0.000 2.533 45 H HA 0.266 4.826 4.556 0.007 0.000 0.271 45 H C 0.317 175.845 175.328 0.333 0.000 1.000 45 H CA -0.646 55.512 56.048 0.183 0.000 1.149 45 H CB -1.203 28.658 29.762 0.166 0.000 1.375 45 H HN 0.141 nan 8.280 nan 0.000 0.582 46 F N 0.926 120.673 119.950 -0.339 0.000 2.497 46 F HA 0.218 4.748 4.527 0.005 0.000 0.331 46 F C 0.330 176.045 175.800 -0.142 0.000 1.060 46 F CA -1.423 56.420 58.000 -0.262 0.000 0.989 46 F CB 1.576 40.423 39.000 -0.254 0.000 1.245 46 F HN -0.016 nan 8.300 nan 0.000 0.486 47 D N 2.320 122.771 120.400 0.085 0.000 2.428 47 D HA 0.225 4.869 4.640 0.007 0.000 0.221 47 D C 0.139 176.467 176.300 0.047 0.000 1.123 47 D CA 0.008 54.022 54.000 0.022 0.000 0.869 47 D CB 0.569 41.356 40.800 -0.021 0.000 1.032 47 D HN 0.407 nan 8.370 nan 0.000 0.506 48 L N 2.441 123.670 121.223 0.009 0.000 2.611 48 L HA 0.097 4.441 4.340 0.007 0.000 0.229 48 L C 1.185 178.075 176.870 0.033 0.000 1.137 48 L CA -0.258 54.566 54.840 -0.027 0.000 0.901 48 L CB -0.419 41.508 42.059 -0.222 0.000 1.098 48 L HN 0.308 nan 8.230 nan 0.000 0.456 49 S N -1.221 114.501 115.700 0.036 0.000 2.579 49 S HA -0.028 4.446 4.470 0.007 0.000 0.275 49 S C 0.146 174.793 174.600 0.079 0.000 1.345 49 S CA -0.422 57.812 58.200 0.056 0.000 1.031 49 S CB 0.457 63.679 63.200 0.036 0.000 0.892 49 S HN 0.362 nan 8.310 nan 0.000 0.529 50 H N 1.799 120.888 119.070 0.032 0.000 3.070 50 H HA 0.350 4.911 4.556 0.007 0.000 0.313 50 H C 1.558 176.904 175.328 0.031 0.000 0.997 50 H CA 1.518 57.587 56.048 0.035 0.000 1.438 50 H CB -0.359 29.418 29.762 0.025 0.000 1.455 50 H HN 1.283 nan 8.280 nan 0.000 0.575 51 G N 3.730 112.148 108.800 -0.638 0.000 2.176 51 G HA2 -0.302 3.662 3.960 0.007 0.000 0.252 51 G HA3 -0.302 3.662 3.960 0.007 0.000 0.252 51 G C 0.316 175.107 174.900 -0.183 0.000 1.024 51 G CA 0.468 45.280 45.100 -0.479 0.000 0.755 51 G HN 1.068 nan 8.290 nan 0.000 0.507 52 S N -0.679 114.959 115.700 -0.102 0.000 2.572 52 S HA 0.660 5.134 4.470 0.007 0.000 0.279 52 S C 1.746 176.313 174.600 -0.057 0.000 1.341 52 S CA 0.525 58.691 58.200 -0.057 0.000 1.043 52 S CB 1.789 64.975 63.200 -0.024 0.000 0.887 52 S HN 1.724 nan 8.310 nan 0.000 0.516 53 A N 2.371 125.149 122.820 -0.070 0.000 1.969 53 A HA -0.071 4.253 4.320 0.007 0.000 0.218 53 A C 2.312 179.836 177.584 -0.101 0.000 1.169 53 A CA 1.399 53.394 52.037 -0.070 0.000 0.635 53 A CB -0.844 18.112 19.000 -0.073 0.000 0.810 53 A HN 0.941 nan 8.150 nan 0.000 0.445 54 Q N -0.615 119.076 119.800 -0.183 0.000 2.079 54 Q HA -0.102 4.242 4.340 0.007 0.000 0.200 54 Q C 2.099 178.026 176.000 -0.122 0.000 0.974 54 Q CA 1.701 57.248 55.803 -0.428 0.000 0.840 54 Q CB -0.188 28.019 28.738 -0.885 0.000 0.898 54 Q HN 0.514 nan 8.270 nan 0.000 0.430 55 V N 0.773 120.731 119.914 0.072 0.000 2.453 55 V HA -0.209 3.915 4.120 0.007 0.000 0.247 55 V C 2.119 178.311 176.094 0.162 0.000 1.048 55 V CA 1.445 63.894 62.300 0.248 0.000 1.049 55 V CB -0.409 31.556 31.823 0.236 0.000 0.672 55 V HN 0.261 nan 8.190 nan 0.000 0.457 56 K N 0.362 120.800 120.400 0.064 0.000 1.991 56 K HA -0.164 4.160 4.320 0.007 0.000 0.212 56 K C 2.261 178.899 176.600 0.062 0.000 1.049 56 K CA 1.710 58.021 56.287 0.039 0.000 0.932 56 K CB -0.779 31.719 32.500 -0.004 0.000 0.717 56 K HN 0.509 nan 8.250 nan 0.000 0.441 57 G N 0.083 108.916 108.800 0.055 0.000 2.491 57 G HA2 -0.339 3.625 3.960 0.007 0.000 0.218 57 G HA3 -0.339 3.625 3.960 0.007 0.000 0.218 57 G C 1.360 176.350 174.900 0.151 0.000 1.180 57 G CA 1.650 46.792 45.100 0.069 0.000 0.774 57 G HN 0.426 nan 8.290 nan 0.000 0.562 58 H N 0.927 120.083 119.070 0.142 0.000 2.387 58 H HA 0.013 4.572 4.556 0.005 0.000 0.299 58 H C 2.695 178.129 175.328 0.177 0.000 1.090 58 H CA 1.700 57.898 56.048 0.251 0.000 1.332 58 H CB -0.640 29.412 29.762 0.484 0.000 1.386 58 H HN 0.253 nan 8.280 nan 0.000 0.516 59 G N 0.321 109.184 108.800 0.104 0.000 2.440 59 G HA2 -0.354 3.610 3.960 0.007 0.000 0.218 59 G HA3 -0.354 3.610 3.960 0.007 0.000 0.218 59 G C 1.757 176.658 174.900 0.003 0.000 1.154 59 G CA 0.957 46.072 45.100 0.025 0.000 0.767 59 G HN 0.459 nan 8.290 nan 0.000 0.552 60 K N 0.464 120.879 120.400 0.025 0.000 2.009 60 K HA -0.108 4.216 4.320 0.007 0.000 0.210 60 K C 2.519 179.132 176.600 0.021 0.000 1.049 60 K CA 1.617 57.919 56.287 0.025 0.000 0.929 60 K CB -0.211 32.306 32.500 0.028 0.000 0.714 60 K HN 0.195 nan 8.250 nan 0.000 0.440 61 K N 0.000 120.405 120.400 0.007 0.000 2.059 61 K HA -0.189 4.135 4.320 0.007 0.000 0.212 61 K C 1.936 178.528 176.600 -0.014 0.000 1.050 61 K CA 2.075 58.368 56.287 0.010 0.000 0.927 61 K CB -0.178 32.353 32.500 0.051 0.000 0.714 61 K HN 0.036 nan 8.250 nan 0.000 0.447 62 V N 0.639 120.495 119.914 -0.097 0.000 2.379 62 V HA -0.204 3.920 4.120 0.007 0.000 0.245 62 V C 2.268 178.395 176.094 0.056 0.000 1.044 62 V CA 1.790 64.064 62.300 -0.044 0.000 1.036 62 V CB -0.850 30.906 31.823 -0.113 0.000 0.664 62 V HN 0.381 nan 8.190 nan 0.000 0.453 63 A N 0.689 123.573 122.820 0.106 0.000 1.884 63 A HA -0.339 3.985 4.320 0.007 0.000 0.219 63 A C 1.957 179.699 177.584 0.263 0.000 1.197 63 A CA 2.543 54.734 52.037 0.257 0.000 0.637 63 A CB -0.900 18.214 19.000 0.191 0.000 0.827 63 A HN 0.540 nan 8.150 nan 0.000 0.450 64 D N -0.205 120.288 120.400 0.155 0.000 2.123 64 D HA -0.043 4.601 4.640 0.007 0.000 0.196 64 D C 2.215 178.564 176.300 0.082 0.000 0.992 64 D CA 1.594 55.667 54.000 0.122 0.000 0.833 64 D CB -0.489 40.359 40.800 0.081 0.000 0.954 64 D HN 0.464 nan 8.370 nan 0.000 0.455 65 A N 0.650 123.503 122.820 0.055 0.000 1.877 65 A HA -0.133 4.191 4.320 0.007 0.000 0.216 65 A C 2.351 179.921 177.584 -0.023 0.000 1.186 65 A CA 0.915 52.963 52.037 0.018 0.000 0.620 65 A CB -0.833 18.180 19.000 0.023 0.000 0.822 65 A HN 0.206 nan 8.150 nan 0.000 0.443 66 L N -0.513 120.681 121.223 -0.049 0.000 2.013 66 L HA -0.227 4.117 4.340 0.007 0.000 0.212 66 L C 2.859 179.542 176.870 -0.312 0.000 1.073 66 L CA 2.074 56.777 54.840 -0.229 0.000 0.753 66 L CB -1.169 40.667 42.059 -0.372 0.000 0.890 66 L HN 0.420 nan 8.230 nan 0.000 0.432 67 T N -0.839 113.638 114.554 -0.129 0.000 2.684 67 T HA -0.240 4.114 4.350 0.007 0.000 0.267 67 T C 1.651 176.382 174.700 0.053 0.000 1.036 67 T CA 1.972 64.088 62.100 0.027 0.000 1.148 67 T CB -0.428 68.608 68.868 0.279 0.000 0.863 67 T HN 0.290 nan 8.240 nan 0.000 0.436 68 N N 1.170 119.912 118.700 0.070 0.000 2.244 68 N HA 0.001 4.745 4.740 0.007 0.000 0.183 68 N C 1.813 177.424 175.510 0.169 0.000 1.016 68 N CA 1.131 54.251 53.050 0.116 0.000 0.866 68 N CB -0.357 38.130 38.487 -0.001 0.000 0.980 68 N HN 0.385 nan 8.380 nan 0.000 0.430 69 A N -0.469 122.396 122.820 0.074 0.000 2.014 69 A HA 0.001 4.325 4.320 0.007 0.000 0.218 69 A C 2.159 179.883 177.584 0.233 0.000 1.163 69 A CA 1.148 53.257 52.037 0.121 0.000 0.652 69 A CB -0.393 18.626 19.000 0.032 0.000 0.808 69 A HN 0.177 nan 8.150 nan 0.000 0.449 70 V N -0.533 119.449 119.914 0.113 0.000 2.407 70 V HA -0.097 4.027 4.120 0.007 0.000 0.245 70 V C 2.884 178.995 176.094 0.029 0.000 1.041 70 V CA 1.546 63.838 62.300 -0.013 0.000 1.040 70 V CB -1.134 30.542 31.823 -0.244 0.000 0.671 70 V HN 0.525 nan 8.190 nan 0.000 0.455 71 A N -0.491 122.372 122.820 0.070 0.000 2.121 71 A HA -0.150 4.174 4.320 0.007 0.000 0.218 71 A C 1.516 178.956 177.584 -0.240 0.000 1.154 71 A CA 1.344 53.344 52.037 -0.061 0.000 0.679 71 A CB -0.605 18.359 19.000 -0.059 0.000 0.795 71 A HN 0.749 nan 8.150 nan 0.000 0.458 72 H N -2.035 117.053 119.070 0.029 0.000 2.475 72 H HA 0.273 4.834 4.556 0.008 0.000 0.276 72 H C 1.230 176.588 175.328 0.049 0.000 1.126 72 H CA 0.128 56.195 56.048 0.032 0.000 1.023 72 H CB 0.150 29.927 29.762 0.025 0.000 1.669 72 H HN 0.123 nan 8.280 nan 0.000 0.573 73 V N 0.298 120.290 119.914 0.129 0.000 2.527 73 V HA -0.284 3.840 4.120 0.007 0.000 0.255 73 V C 1.394 177.553 176.094 0.107 0.000 1.081 73 V CA 2.276 64.663 62.300 0.145 0.000 1.092 73 V CB 0.024 31.890 31.823 0.072 0.000 0.673 73 V HN 0.552 nan 8.190 nan 0.000 0.470 74 D N -0.840 119.604 120.400 0.072 0.000 2.333 74 D HA 0.024 4.668 4.640 0.007 0.000 0.208 74 D C 0.641 176.973 176.300 0.054 0.000 0.984 74 D CA 1.014 55.044 54.000 0.050 0.000 0.873 74 D CB 0.293 41.108 40.800 0.026 0.000 0.935 74 D HN 0.660 nan 8.370 nan 0.000 0.521 75 D N -0.050 120.399 120.400 0.081 0.000 2.945 75 D HA 0.110 4.754 4.640 0.007 0.000 0.340 75 D C 1.374 177.713 176.300 0.065 0.000 1.240 75 D CA -0.096 53.945 54.000 0.069 0.000 0.749 75 D CB 0.128 40.975 40.800 0.079 0.000 1.217 75 D HN -0.219 nan 8.370 nan 0.000 0.514 76 M N 0.111 119.736 119.600 0.041 0.000 2.086 76 M HA 0.011 4.495 4.480 0.007 0.000 0.261 76 M C -0.762 175.521 176.300 -0.028 0.000 1.067 76 M CA 1.506 56.807 55.300 0.003 0.000 1.116 76 M CB -1.452 31.130 32.600 -0.029 0.000 1.348 76 M HN 0.160 nan 8.290 nan 0.000 0.407 77 P HA -0.149 nan 4.420 nan 0.000 0.217 77 P C 0.619 177.905 177.300 -0.024 0.000 1.151 77 P CA 1.540 64.619 63.100 -0.034 0.000 0.849 77 P CB -0.209 31.475 31.700 -0.026 0.000 0.787 78 N N -0.988 117.705 118.700 -0.011 0.000 2.173 78 N HA -0.029 4.715 4.740 0.007 0.000 0.184 78 N C 1.784 177.276 175.510 -0.030 0.000 1.025 78 N CA 1.199 54.245 53.050 -0.007 0.000 0.852 78 N CB -0.848 37.646 38.487 0.012 0.000 0.998 78 N HN -0.017 nan 8.380 nan 0.000 0.427 79 A N 0.437 123.228 122.820 -0.048 0.000 1.972 79 A HA -0.014 4.310 4.320 0.007 0.000 0.219 79 A C 1.426 178.946 177.584 -0.107 0.000 1.169 79 A CA 1.100 53.055 52.037 -0.137 0.000 0.635 79 A CB -0.504 18.347 19.000 -0.248 0.000 0.810 79 A HN 0.270 nan 8.150 nan 0.000 0.446 80 L N -0.192 120.989 121.223 -0.070 0.000 2.818 80 L HA 0.151 4.495 4.340 0.007 0.000 0.243 80 L C 2.045 178.897 176.870 -0.030 0.000 1.185 80 L CA 0.542 55.349 54.840 -0.055 0.000 0.988 80 L CB -0.076 41.938 42.059 -0.074 0.000 1.292 80 L HN 0.359 nan 8.230 nan 0.000 0.519 81 S N 1.724 117.410 115.700 -0.023 0.000 2.372 81 S HA -0.334 4.140 4.470 0.007 0.000 0.227 81 S C 2.157 176.767 174.600 0.017 0.000 1.044 81 S CA 1.775 59.973 58.200 -0.004 0.000 1.050 81 S CB -0.200 63.000 63.200 0.000 0.000 0.901 81 S HN 0.474 nan 8.310 nan 0.000 0.447 82 A N 0.999 123.832 122.820 0.021 0.000 1.929 82 A HA 0.197 4.521 4.320 0.007 0.000 0.216 82 A C 2.253 179.880 177.584 0.071 0.000 1.176 82 A CA 1.385 53.447 52.037 0.042 0.000 0.628 82 A CB -0.809 18.211 19.000 0.034 0.000 0.816 82 A HN 0.540 nan 8.150 nan 0.000 0.444 83 L N -0.064 121.208 121.223 0.082 0.000 2.093 83 L HA -0.042 4.302 4.340 0.007 0.000 0.208 83 L C 2.475 179.485 176.870 0.233 0.000 1.085 83 L CA 2.230 57.175 54.840 0.176 0.000 0.755 83 L CB -0.489 41.648 42.059 0.129 0.000 0.904 83 L HN 0.305 nan 8.230 nan 0.000 0.435 84 S N -0.936 114.816 115.700 0.087 0.000 2.436 84 S HA -0.093 4.381 4.470 0.007 0.000 0.228 84 S C 1.472 176.079 174.600 0.011 0.000 1.014 84 S CA 0.658 58.877 58.200 0.032 0.000 0.950 84 S CB -0.202 62.972 63.200 -0.043 0.000 0.784 84 S HN 0.453 nan 8.310 nan 0.000 0.504 85 D N 1.788 122.210 120.400 0.036 0.000 2.084 85 D HA -0.065 4.579 4.640 0.007 0.000 0.196 85 D C 2.011 178.326 176.300 0.025 0.000 0.985 85 D CA 0.758 54.785 54.000 0.045 0.000 0.826 85 D CB -0.518 40.342 40.800 0.100 0.000 0.978 85 D HN 0.277 nan 8.370 nan 0.000 0.456 86 L N 0.665 121.925 121.223 0.062 0.000 1.990 86 L HA -0.227 4.117 4.340 0.007 0.000 0.213 86 L C 2.010 178.871 176.870 -0.014 0.000 1.072 86 L CA 2.051 56.905 54.840 0.024 0.000 0.755 86 L CB -0.864 41.205 42.059 0.017 0.000 0.889 86 L HN 0.065 nan 8.230 nan 0.000 0.432 87 H N -0.486 118.597 119.070 0.021 0.000 2.428 87 H HA 0.160 4.718 4.556 0.005 0.000 0.296 87 H C 2.129 177.469 175.328 0.021 0.000 1.062 87 H CA 1.289 57.379 56.048 0.070 0.000 1.350 87 H CB -0.328 29.553 29.762 0.198 0.000 1.403 87 H HN 0.551 nan 8.280 nan 0.000 0.533 88 A N 0.290 123.103 122.820 -0.012 0.000 1.874 88 A HA -0.103 4.221 4.320 0.007 0.000 0.214 88 A C 1.414 178.724 177.584 -0.458 0.000 1.189 88 A CA 1.290 53.143 52.037 -0.306 0.000 0.615 88 A CB -0.113 18.602 19.000 -0.475 0.000 0.830 88 A HN 0.445 nan 8.150 nan 0.000 0.443 89 H N -1.652 117.380 119.070 -0.063 0.000 2.654 89 H HA 0.205 4.763 4.556 0.004 0.000 0.264 89 H C 1.657 176.944 175.328 -0.068 0.000 0.954 89 H CA 1.068 57.069 56.048 -0.080 0.000 1.199 89 H CB 0.425 30.156 29.762 -0.052 0.000 1.446 89 H HN 0.518 nan 8.280 nan 0.000 0.516 90 K N 0.806 121.214 120.400 0.013 0.000 2.313 90 K HA 0.122 4.446 4.320 0.007 0.000 0.215 90 K C 1.959 178.530 176.600 -0.048 0.000 1.109 90 K CA -0.047 56.231 56.287 -0.016 0.000 0.895 90 K CB 0.298 32.785 32.500 -0.022 0.000 1.234 90 K HN 0.021 nan 8.250 nan 0.000 0.463 91 L N 1.078 122.252 121.223 -0.081 0.000 2.017 91 L HA -0.024 4.320 4.340 0.007 0.000 0.208 91 L C 0.663 177.529 176.870 -0.007 0.000 1.073 91 L CA 1.028 55.810 54.840 -0.097 0.000 0.745 91 L CB -0.201 41.719 42.059 -0.231 0.000 0.894 91 L HN 0.349 nan 8.230 nan 0.000 0.432 92 R N -0.415 120.088 120.500 0.005 0.000 3.267 92 R HA -0.142 4.202 4.340 0.007 0.000 0.254 92 R C -0.849 175.568 176.300 0.196 0.000 0.993 92 R CA -0.237 55.873 56.100 0.015 0.000 0.670 92 R CB -1.532 28.733 30.300 -0.058 0.000 1.125 92 R HN 0.056 nan 8.270 nan 0.000 0.434 93 V N 1.291 121.340 119.914 0.225 0.000 2.508 93 V HA 0.016 4.140 4.120 0.007 0.000 0.281 93 V C 1.068 177.384 176.094 0.370 0.000 1.041 93 V CA -0.182 62.133 62.300 0.024 0.000 1.016 93 V CB 1.311 33.020 31.823 -0.190 0.000 0.984 93 V HN 0.252 nan 8.190 nan 0.000 0.478 94 D N 6.869 127.459 120.400 0.318 0.000 2.458 94 D HA 0.040 4.684 4.640 0.007 0.000 0.243 94 D C -1.529 174.869 176.300 0.163 0.000 1.146 94 D CA -1.192 52.985 54.000 0.295 0.000 0.877 94 D CB 1.888 42.857 40.800 0.282 0.000 1.176 94 D HN 0.263 nan 8.370 nan 0.000 0.461 95 P HA -0.178 nan 4.420 nan 0.000 0.217 95 P C 1.370 178.731 177.300 0.101 0.000 1.148 95 P CA 0.741 63.816 63.100 -0.042 0.000 0.834 95 P CB 0.264 31.768 31.700 -0.327 0.000 0.783 96 V N -1.131 118.809 119.914 0.044 0.000 2.809 96 V HA -0.197 3.927 4.120 0.007 0.000 0.256 96 V C 1.695 177.782 176.094 -0.011 0.000 1.080 96 V CA 1.775 64.081 62.300 0.010 0.000 1.102 96 V CB -1.605 30.211 31.823 -0.011 0.000 0.705 96 V HN 0.171 nan 8.190 nan 0.000 0.475 97 N N 0.426 119.126 118.700 0.001 0.000 2.244 97 N HA -0.090 4.654 4.740 0.007 0.000 0.183 97 N C 1.590 176.989 175.510 -0.185 0.000 1.016 97 N CA 1.206 54.191 53.050 -0.109 0.000 0.866 97 N CB -0.364 38.039 38.487 -0.140 0.000 0.980 97 N HN 0.436 nan 8.380 nan 0.000 0.430 98 F N 1.228 121.118 119.950 -0.100 0.000 2.171 98 F HA -0.096 4.435 4.527 0.006 0.000 0.300 98 F C 2.165 177.914 175.800 -0.085 0.000 1.090 98 F CA 1.049 58.988 58.000 -0.101 0.000 1.293 98 F CB -0.099 38.816 39.000 -0.142 0.000 1.013 98 F HN -0.105 nan 8.300 nan 0.000 0.486 99 K N 0.269 120.707 120.400 0.063 0.000 2.097 99 K HA -0.128 4.196 4.320 0.007 0.000 0.206 99 K C 1.926 178.498 176.600 -0.046 0.000 1.049 99 K CA 1.113 57.399 56.287 -0.002 0.000 0.933 99 K CB -0.305 32.168 32.500 -0.045 0.000 0.717 99 K HN 0.258 nan 8.250 nan 0.000 0.442 100 L N 0.237 121.367 121.223 -0.155 0.000 2.131 100 L HA -0.084 4.260 4.340 0.007 0.000 0.206 100 L C 2.289 179.173 176.870 0.022 0.000 1.087 100 L CA 0.656 55.344 54.840 -0.253 0.000 0.767 100 L CB -0.387 41.305 42.059 -0.612 0.000 0.917 100 L HN 0.217 nan 8.230 nan 0.000 0.441 101 L N -0.461 120.749 121.223 -0.022 0.000 2.017 101 L HA -0.210 4.134 4.340 0.007 0.000 0.208 101 L C 2.732 179.638 176.870 0.059 0.000 1.073 101 L CA 1.446 56.284 54.840 -0.003 0.000 0.745 101 L CB -0.109 41.899 42.059 -0.086 0.000 0.894 101 L HN 0.257 nan 8.230 nan 0.000 0.432 102 S N -1.048 114.697 115.700 0.074 0.000 2.365 102 S HA -0.313 4.161 4.470 0.007 0.000 0.225 102 S C 1.792 176.484 174.600 0.154 0.000 1.039 102 S CA 1.737 60.003 58.200 0.110 0.000 1.033 102 S CB -0.561 62.701 63.200 0.104 0.000 0.887 102 S HN 0.623 nan 8.310 nan 0.000 0.447 103 H N 0.702 119.826 119.070 0.089 0.000 2.289 103 H HA -0.122 4.438 4.556 0.006 0.000 0.296 103 H C 2.269 177.662 175.328 0.108 0.000 1.091 103 H CA 1.856 57.977 56.048 0.121 0.000 1.274 103 H CB -0.980 28.878 29.762 0.161 0.000 1.364 103 H HN 0.376 nan 8.280 nan 0.000 0.490 104 C N 0.069 119.395 119.300 0.044 0.000 2.413 104 C HA -0.113 4.351 4.460 0.007 0.000 0.277 104 C C 2.869 177.813 174.990 -0.078 0.000 1.265 104 C CA 0.813 59.797 59.018 -0.056 0.000 1.752 104 C CB -1.250 26.528 27.740 0.063 0.000 1.998 104 C HN 0.574 nan 8.230 nan 0.000 0.489 105 L N 0.244 121.469 121.223 0.002 0.000 2.046 105 L HA -0.085 4.259 4.340 0.007 0.000 0.208 105 L C 2.274 179.148 176.870 0.007 0.000 1.077 105 L CA 1.816 56.688 54.840 0.052 0.000 0.747 105 L CB -1.237 40.899 42.059 0.128 0.000 0.896 105 L HN 0.342 nan 8.230 nan 0.000 0.432 106 L N -2.095 119.113 121.223 -0.025 0.000 2.109 106 L HA -0.149 4.195 4.340 0.007 0.000 0.207 106 L C 2.404 179.065 176.870 -0.348 0.000 1.086 106 L CA 0.332 55.115 54.840 -0.096 0.000 0.760 106 L CB -0.386 41.697 42.059 0.040 0.000 0.910 106 L HN 0.022 nan 8.230 nan 0.000 0.437 107 V N -0.572 119.133 119.914 -0.348 0.000 2.255 107 V HA -0.323 3.801 4.120 0.007 0.000 0.247 107 V C 2.534 178.409 176.094 -0.364 0.000 1.051 107 V CA 2.482 64.549 62.300 -0.389 0.000 1.018 107 V CB -0.874 30.709 31.823 -0.400 0.000 0.641 107 V HN 0.458 nan 8.190 nan 0.000 0.445 108 T N 0.271 114.660 114.554 -0.275 0.000 2.746 108 T HA -0.098 4.256 4.350 0.007 0.000 0.267 108 T C 1.919 176.434 174.700 -0.307 0.000 1.039 108 T CA 1.265 63.223 62.100 -0.237 0.000 1.142 108 T CB -0.242 68.529 68.868 -0.161 0.000 0.866 108 T HN 0.193 nan 8.240 nan 0.000 0.444 109 L N 0.793 121.825 121.223 -0.319 0.000 1.989 109 L HA -0.146 4.198 4.340 0.007 0.000 0.211 109 L C 3.073 179.670 176.870 -0.455 0.000 1.071 109 L CA 1.898 56.559 54.840 -0.298 0.000 0.749 109 L CB -1.170 40.836 42.059 -0.089 0.000 0.890 109 L HN 0.281 nan 8.230 nan 0.000 0.431 110 A N -0.139 122.150 122.820 -0.885 0.000 1.940 110 A HA -0.156 4.168 4.320 0.007 0.000 0.219 110 A C 2.413 179.705 177.584 -0.486 0.000 1.176 110 A CA 1.749 53.142 52.037 -1.073 0.000 0.631 110 A CB -0.544 17.573 19.000 -1.471 0.000 0.814 110 A HN 0.454 nan 8.150 nan 0.000 0.446 111 A N -2.303 120.249 122.820 -0.446 0.000 2.119 111 A HA -0.057 4.267 4.320 0.007 0.000 0.217 111 A C 1.875 179.151 177.584 -0.513 0.000 1.153 111 A CA 1.325 53.110 52.037 -0.421 0.000 0.692 111 A CB -0.508 18.222 19.000 -0.451 0.000 0.799 111 A HN 0.666 nan 8.150 nan 0.000 0.458 112 H N -1.970 116.899 119.070 -0.335 0.000 2.885 112 H HA 0.344 4.904 4.556 0.007 0.000 0.260 112 H C -0.461 174.767 175.328 -0.167 0.000 0.985 112 H CA 0.385 56.252 56.048 -0.301 0.000 1.210 112 H CB 0.620 30.033 29.762 -0.581 0.000 1.466 112 H HN 0.336 nan 8.280 nan 0.000 0.493 113 L N 2.511 123.717 121.223 -0.027 0.000 2.551 113 L HA 0.231 4.575 4.340 0.007 0.000 0.248 113 L C -1.833 175.078 176.870 0.068 0.000 1.509 113 L CA -1.276 53.588 54.840 0.041 0.000 0.842 113 L CB 1.910 44.021 42.059 0.088 0.000 1.087 113 L HN -0.099 nan 8.230 nan 0.000 0.512 114 P HA -0.251 nan 4.420 nan 0.000 0.213 114 P C 1.533 178.886 177.300 0.089 0.000 1.170 114 P CA 1.896 65.026 63.100 0.049 0.000 0.898 114 P CB 0.441 32.142 31.700 0.001 0.000 0.787 115 A N 0.086 122.942 122.820 0.060 0.000 1.940 115 A HA -0.204 4.120 4.320 0.007 0.000 0.219 115 A C 2.094 179.721 177.584 0.072 0.000 1.176 115 A CA 1.990 54.060 52.037 0.056 0.000 0.631 115 A CB -1.237 17.785 19.000 0.037 0.000 0.814 115 A HN 0.169 nan 8.150 nan 0.000 0.446 116 E N -1.448 118.809 120.200 0.094 0.000 2.285 116 E HA 0.049 4.403 4.350 0.007 0.000 0.194 116 E C 0.439 177.125 176.600 0.143 0.000 0.997 116 E CA 0.135 56.598 56.400 0.103 0.000 0.845 116 E CB -0.180 29.587 29.700 0.111 0.000 0.782 116 E HN 0.557 nan 8.360 nan 0.000 0.491 117 F N 2.453 122.413 119.950 0.018 0.000 2.666 117 F HA 0.084 4.615 4.527 0.006 0.000 0.362 117 F C 0.513 176.340 175.800 0.046 0.000 1.190 117 F CA -0.322 57.691 58.000 0.021 0.000 1.328 117 F CB -0.494 38.497 39.000 -0.014 0.000 1.682 117 F HN -0.218 nan 8.300 nan 0.000 0.623 118 T N 0.982 115.452 114.554 -0.140 0.000 2.828 118 T HA 0.242 4.596 4.350 0.007 0.000 0.290 118 T C -1.472 173.102 174.700 -0.211 0.000 1.019 118 T CA -1.656 60.370 62.100 -0.123 0.000 1.031 118 T CB 1.555 70.390 68.868 -0.056 0.000 1.001 118 T HN 0.133 nan 8.240 nan 0.000 0.531 119 P HA -0.083 nan 4.420 nan 0.000 0.216 119 P C 1.459 178.687 177.300 -0.120 0.000 1.154 119 P CA 1.847 64.880 63.100 -0.110 0.000 0.865 119 P CB -0.236 31.424 31.700 -0.067 0.000 0.789 120 A N -1.171 121.594 122.820 -0.090 0.000 2.016 120 A HA -0.069 4.255 4.320 0.007 0.000 0.217 120 A C 2.235 179.779 177.584 -0.066 0.000 1.162 120 A CA 1.216 53.214 52.037 -0.066 0.000 0.662 120 A CB -1.421 17.553 19.000 -0.043 0.000 0.812 120 A HN 0.024 nan 8.150 nan 0.000 0.450 121 V N -0.584 119.267 119.914 -0.104 0.000 2.270 121 V HA -0.281 3.843 4.120 0.007 0.000 0.245 121 V C 2.365 178.393 176.094 -0.110 0.000 1.043 121 V CA 2.185 64.427 62.300 -0.096 0.000 1.014 121 V CB -1.196 30.563 31.823 -0.106 0.000 0.645 121 V HN 0.848 nan 8.190 nan 0.000 0.447 122 H N 0.451 119.238 119.070 -0.472 0.000 2.289 122 H HA -0.277 4.283 4.556 0.006 0.000 0.294 122 H C 2.241 177.495 175.328 -0.123 0.000 1.095 122 H CA 1.842 57.586 56.048 -0.506 0.000 1.256 122 H CB 0.011 29.381 29.762 -0.654 0.000 1.359 122 H HN 0.416 nan 8.280 nan 0.000 0.487 123 A N 0.096 122.931 122.820 0.024 0.000 1.883 123 A HA -0.200 4.124 4.320 0.007 0.000 0.217 123 A C 2.608 180.230 177.584 0.062 0.000 1.186 123 A CA 1.929 53.967 52.037 0.002 0.000 0.624 123 A CB -0.855 18.112 19.000 -0.056 0.000 0.822 123 A HN 0.552 nan 8.150 nan 0.000 0.444 124 S N 0.191 115.921 115.700 0.051 0.000 2.353 124 S HA -0.126 4.348 4.470 0.007 0.000 0.222 124 S C 1.841 176.524 174.600 0.139 0.000 1.035 124 S CA 1.531 59.773 58.200 0.069 0.000 1.025 124 S CB -0.577 62.641 63.200 0.030 0.000 0.902 124 S HN 0.488 nan 8.310 nan 0.000 0.440 125 L N 1.164 122.481 121.223 0.156 0.000 2.079 125 L HA -0.189 4.155 4.340 0.007 0.000 0.210 125 L C 2.437 179.476 176.870 0.282 0.000 1.081 125 L CA 1.542 56.529 54.840 0.245 0.000 0.752 125 L CB -0.655 41.556 42.059 0.252 0.000 0.896 125 L HN 0.312 nan 8.230 nan 0.000 0.433 126 D N 0.134 120.686 120.400 0.254 0.000 2.097 126 D HA -0.180 4.464 4.640 0.007 0.000 0.195 126 D C 2.186 178.579 176.300 0.156 0.000 0.989 126 D CA 1.286 55.421 54.000 0.224 0.000 0.827 126 D CB 0.192 41.127 40.800 0.224 0.000 0.966 126 D HN 0.108 nan 8.370 nan 0.000 0.456 127 K N -0.702 119.783 120.400 0.141 0.000 2.026 127 K HA -0.144 4.180 4.320 0.007 0.000 0.208 127 K C 2.139 178.811 176.600 0.121 0.000 1.048 127 K CA 1.106 57.456 56.287 0.105 0.000 0.929 127 K CB -0.404 32.153 32.500 0.096 0.000 0.713 127 K HN 0.231 nan 8.250 nan 0.000 0.439 128 F N 1.954 121.915 119.950 0.019 0.000 2.084 128 F HA -0.154 4.376 4.527 0.006 0.000 0.296 128 F C 1.893 177.686 175.800 -0.012 0.000 1.111 128 F CA 1.241 59.239 58.000 -0.003 0.000 1.224 128 F CB -0.303 38.694 39.000 -0.004 0.000 0.991 128 F HN -0.113 nan 8.300 nan 0.000 0.471 129 L N 0.179 121.401 121.223 -0.001 0.000 2.079 129 L HA -0.248 4.096 4.340 0.007 0.000 0.210 129 L C 2.793 179.575 176.870 -0.146 0.000 1.081 129 L CA 1.288 56.051 54.840 -0.129 0.000 0.752 129 L CB -1.217 40.888 42.059 0.077 0.000 0.896 129 L HN 0.366 nan 8.230 nan 0.000 0.433 130 A N -0.957 121.825 122.820 -0.063 0.000 1.902 130 A HA -0.197 4.127 4.320 0.007 0.000 0.217 130 A C 2.497 180.002 177.584 -0.132 0.000 1.181 130 A CA 2.034 54.033 52.037 -0.064 0.000 0.623 130 A CB -0.555 18.436 19.000 -0.014 0.000 0.818 130 A HN 0.365 nan 8.150 nan 0.000 0.443 131 S N -0.476 115.129 115.700 -0.158 0.000 2.368 131 S HA -0.129 4.345 4.470 0.007 0.000 0.225 131 S C 1.848 176.289 174.600 -0.265 0.000 1.030 131 S CA 1.593 59.683 58.200 -0.183 0.000 0.999 131 S CB -0.388 62.727 63.200 -0.141 0.000 0.844 131 S HN 0.418 nan 8.310 nan 0.000 0.459 132 V N 0.795 120.472 119.914 -0.396 0.000 2.719 132 V HA -0.024 4.100 4.120 0.007 0.000 0.252 132 V C 2.159 178.069 176.094 -0.307 0.000 1.065 132 V CA 1.319 63.387 62.300 -0.385 0.000 1.086 132 V CB -0.772 30.731 31.823 -0.533 0.000 0.700 132 V HN 0.345 nan 8.190 nan 0.000 0.467 133 S N 0.356 115.890 115.700 -0.275 0.000 2.406 133 S HA -0.137 4.337 4.470 0.007 0.000 0.228 133 S C 2.127 176.444 174.600 -0.471 0.000 1.020 133 S CA 1.700 59.680 58.200 -0.366 0.000 0.965 133 S CB -0.291 62.804 63.200 -0.175 0.000 0.798 133 S HN 0.705 nan 8.310 nan 0.000 0.488 134 T N 2.051 116.418 114.554 -0.311 0.000 2.746 134 T HA -0.049 4.305 4.350 0.007 0.000 0.267 134 T C 1.945 176.492 174.700 -0.256 0.000 1.039 134 T CA 1.153 63.096 62.100 -0.262 0.000 1.142 134 T CB -0.410 68.352 68.868 -0.176 0.000 0.866 134 T HN 0.196 nan 8.240 nan 0.000 0.444 135 V N 1.779 121.547 119.914 -0.243 0.000 2.261 135 V HA -0.091 4.033 4.120 0.007 0.000 0.246 135 V C 2.522 178.476 176.094 -0.234 0.000 1.047 135 V CA 1.375 63.555 62.300 -0.199 0.000 1.015 135 V CB -0.741 30.978 31.823 -0.173 0.000 0.642 135 V HN 0.443 nan 8.190 nan 0.000 0.446 136 L N 0.748 121.769 121.223 -0.336 0.000 2.349 136 L HA -0.122 4.222 4.340 0.007 0.000 0.220 136 L C 1.865 178.471 176.870 -0.439 0.000 1.130 136 L CA 1.995 56.588 54.840 -0.412 0.000 0.791 136 L CB -0.860 40.853 42.059 -0.577 0.000 0.918 136 L HN 0.620 nan 8.230 nan 0.000 0.444 137 T N -5.902 108.371 114.554 -0.469 0.000 3.200 137 T HA 0.080 4.434 4.350 0.007 0.000 0.284 137 T C 1.437 176.023 174.700 -0.190 0.000 1.009 137 T CA 0.344 62.215 62.100 -0.382 0.000 0.907 137 T CB 0.377 68.805 68.868 -0.732 0.000 1.120 137 T HN 0.256 nan 8.240 nan 0.000 0.534 138 S N 1.373 116.992 115.700 -0.134 0.000 2.446 138 S HA 0.136 4.610 4.470 0.007 0.000 0.225 138 S C 1.523 176.124 174.600 0.001 0.000 1.016 138 S CA 0.118 58.276 58.200 -0.070 0.000 0.943 138 S CB -0.306 62.844 63.200 -0.082 0.000 0.786 138 S HN 0.351 nan 8.310 nan 0.000 0.508 139 K N -0.120 120.284 120.400 0.007 0.000 2.500 139 K HA 0.332 4.656 4.320 0.007 0.000 0.206 139 K C 0.376 176.987 176.600 0.018 0.000 1.034 139 K CA -0.360 55.936 56.287 0.015 0.000 1.179 139 K CB -0.181 32.306 32.500 -0.022 0.000 0.884 139 K HN 0.393 nan 8.250 nan 0.000 0.493 140 F N 1.875 121.762 119.950 -0.106 0.000 2.186 140 F HA -0.153 4.378 4.527 0.006 0.000 0.299 140 F C 1.168 176.966 175.800 -0.003 0.000 1.090 140 F CA 1.152 59.106 58.000 -0.076 0.000 1.307 140 F CB 0.438 39.395 39.000 -0.072 0.000 1.019 140 F HN 0.047 nan 8.300 nan 0.000 0.489 141 R N 0.000 120.605 120.500 0.175 0.000 2.786 141 R HA 0.000 4.344 4.340 0.007 0.000 0.208 141 R CA 0.000 56.168 56.100 0.113 0.000 0.921 141 R CB 0.000 30.370 30.300 0.117 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535