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 1y7z_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.104 176.094 0.016 0.000 1.182 1 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1 V CB 0.000 31.823 31.823 0.000 0.000 1.184 2 L N 4.754 125.995 121.223 0.029 0.000 2.418 2 L HA 0.395 4.739 4.340 0.007 0.000 0.274 2 L C 1.006 177.890 176.870 0.023 0.000 1.135 2 L CA 0.383 55.248 54.840 0.041 0.000 0.870 2 L CB 1.272 43.375 42.059 0.073 0.000 1.154 2 L HN 0.869 nan 8.230 nan 0.000 0.462 3 S N 3.512 119.222 115.700 0.017 0.000 2.645 3 S HA 0.364 4.839 4.470 0.007 0.000 0.266 3 S C -1.864 172.739 174.600 0.005 0.000 1.258 3 S CA -1.211 56.993 58.200 0.008 0.000 0.990 3 S CB 1.258 64.460 63.200 0.003 0.000 0.967 3 S HN 0.378 nan 8.310 nan 0.000 0.556 4 P HA 0.032 nan 4.420 nan 0.000 0.217 4 P C 1.527 178.823 177.300 -0.007 0.000 1.150 4 P CA 1.717 64.814 63.100 -0.003 0.000 0.832 4 P CB -0.250 31.448 31.700 -0.004 0.000 0.787 5 A N 0.016 122.833 122.820 -0.006 0.000 1.877 5 A HA -0.230 4.094 4.320 0.007 0.000 0.216 5 A C 2.050 179.628 177.584 -0.011 0.000 1.186 5 A CA 2.056 54.087 52.037 -0.008 0.000 0.620 5 A CB -1.475 17.521 19.000 -0.008 0.000 0.822 5 A HN 0.080 nan 8.150 nan 0.000 0.443 6 D N -0.038 120.359 120.400 -0.006 0.000 2.092 6 D HA -0.152 4.492 4.640 0.007 0.000 0.193 6 D C 1.940 178.225 176.300 -0.025 0.000 0.994 6 D CA 1.576 55.574 54.000 -0.003 0.000 0.828 6 D CB -0.313 40.498 40.800 0.018 0.000 0.963 6 D HN 0.512 nan 8.370 nan 0.000 0.450 7 K N 0.051 120.437 120.400 -0.022 0.000 2.103 7 K HA -0.086 4.239 4.320 0.007 0.000 0.207 7 K C 2.182 178.747 176.600 -0.060 0.000 1.048 7 K CA 1.150 57.408 56.287 -0.048 0.000 0.930 7 K CB -0.235 32.250 32.500 -0.025 0.000 0.716 7 K HN 0.090 nan 8.250 nan 0.000 0.444 8 T N 1.487 116.020 114.554 -0.035 0.000 2.701 8 T HA -0.093 4.261 4.350 0.007 0.000 0.263 8 T C 1.599 176.283 174.700 -0.027 0.000 1.040 8 T CA 1.320 63.404 62.100 -0.027 0.000 1.147 8 T CB -0.271 68.587 68.868 -0.016 0.000 0.865 8 T HN 0.190 nan 8.240 nan 0.000 0.426 9 N N 1.022 119.707 118.700 -0.025 0.000 2.061 9 N HA -0.091 4.653 4.740 0.007 0.000 0.193 9 N C 1.969 177.467 175.510 -0.020 0.000 1.030 9 N CA 0.855 53.895 53.050 -0.016 0.000 0.856 9 N CB -0.972 37.506 38.487 -0.015 0.000 1.023 9 N HN 0.173 nan 8.380 nan 0.000 0.424 10 V N 1.530 121.400 119.914 -0.074 0.000 2.261 10 V HA -0.228 3.896 4.120 0.007 0.000 0.246 10 V C 2.172 178.213 176.094 -0.087 0.000 1.047 10 V CA 1.613 63.818 62.300 -0.158 0.000 1.015 10 V CB -0.387 31.174 31.823 -0.437 0.000 0.642 10 V HN 0.343 nan 8.190 nan 0.000 0.446 11 K N -0.012 120.337 120.400 -0.085 0.000 2.103 11 K HA -0.149 4.176 4.320 0.007 0.000 0.207 11 K C 2.271 178.899 176.600 0.045 0.000 1.048 11 K CA 1.432 57.710 56.287 -0.015 0.000 0.930 11 K CB -0.414 32.068 32.500 -0.031 0.000 0.716 11 K HN 0.496 nan 8.250 nan 0.000 0.444 12 A N 1.722 124.559 122.820 0.028 0.000 1.845 12 A HA -0.147 4.177 4.320 0.007 0.000 0.215 12 A C 2.438 180.061 177.584 0.065 0.000 1.195 12 A CA 1.960 54.020 52.037 0.038 0.000 0.616 12 A CB -0.985 18.030 19.000 0.024 0.000 0.832 12 A HN 0.321 nan 8.150 nan 0.000 0.443 13 A N -1.700 121.174 122.820 0.089 0.000 1.892 13 A HA -0.250 4.074 4.320 0.007 0.000 0.218 13 A C 2.177 179.853 177.584 0.153 0.000 1.188 13 A CA 1.585 53.701 52.037 0.132 0.000 0.631 13 A CB -1.021 18.083 19.000 0.174 0.000 0.822 13 A HN 0.838 nan 8.150 nan 0.000 0.447 14 W N 0.563 121.860 121.300 -0.005 0.000 2.425 14 W HA -0.085 4.580 4.660 0.009 0.000 0.277 14 W C 2.124 178.646 176.519 0.005 0.000 1.231 14 W CA 1.147 58.493 57.345 0.002 0.000 1.248 14 W CB -0.316 29.118 29.460 -0.043 0.000 1.117 14 W HN 0.424 nan 8.180 nan 0.000 0.568 15 G N 0.879 109.731 108.800 0.087 0.000 2.440 15 G HA2 -0.279 3.685 3.960 0.007 0.000 0.218 15 G HA3 -0.279 3.685 3.960 0.007 0.000 0.218 15 G C 1.601 176.471 174.900 -0.050 0.000 1.154 15 G CA 0.725 45.836 45.100 0.019 0.000 0.767 15 G HN 0.062 nan 8.290 nan 0.000 0.552 16 K N 0.294 120.669 120.400 -0.041 0.000 2.217 16 K HA 0.073 4.397 4.320 0.007 0.000 0.202 16 K C 2.597 179.142 176.600 -0.092 0.000 1.051 16 K CA 0.371 56.637 56.287 -0.036 0.000 0.952 16 K CB -0.449 32.059 32.500 0.012 0.000 0.736 16 K HN 0.281 nan 8.250 nan 0.000 0.453 17 V N 0.888 120.658 119.914 -0.240 0.000 2.255 17 V HA -0.233 3.891 4.120 0.007 0.000 0.247 17 V C 1.854 177.725 176.094 -0.371 0.000 1.051 17 V CA 1.941 63.992 62.300 -0.416 0.000 1.018 17 V CB -1.234 30.005 31.823 -0.973 0.000 0.641 17 V HN 0.603 nan 8.190 nan 0.000 0.445 18 G N 0.102 108.691 108.800 -0.351 0.000 2.651 18 G HA2 -0.360 3.604 3.960 0.007 0.000 0.315 18 G HA3 -0.360 3.604 3.960 0.007 0.000 0.315 18 G C 1.077 175.784 174.900 -0.322 0.000 1.258 18 G CA 0.780 45.725 45.100 -0.258 0.000 1.002 18 G HN 1.279 nan 8.290 nan 0.000 0.551 19 A N -0.712 121.885 122.820 -0.372 0.000 2.248 19 A HA 0.154 4.478 4.320 0.007 0.000 0.210 19 A C 1.667 178.903 177.584 -0.580 0.000 1.174 19 A CA 1.947 53.726 52.037 -0.430 0.000 0.750 19 A CB -0.517 18.233 19.000 -0.416 0.000 0.780 19 A HN 0.716 nan 8.150 nan 0.000 0.478 20 H N -1.345 117.451 119.070 -0.457 0.000 2.551 20 H HA 0.289 4.849 4.556 0.007 0.000 0.271 20 H C 2.263 177.069 175.328 -0.869 0.000 0.984 20 H CA 0.605 56.228 56.048 -0.707 0.000 1.164 20 H CB -0.103 29.008 29.762 -1.084 0.000 1.437 20 H HN 0.534 nan 8.280 nan 0.000 0.550 21 A N 1.319 123.808 122.820 -0.551 0.000 1.927 21 A HA -0.184 4.141 4.320 0.007 0.000 0.220 21 A C 2.752 180.261 177.584 -0.125 0.000 1.185 21 A CA 1.829 53.647 52.037 -0.365 0.000 0.639 21 A CB -1.187 17.717 19.000 -0.160 0.000 0.820 21 A HN 0.460 nan 8.150 nan 0.000 0.451 22 G N -0.296 108.441 108.800 -0.106 0.000 2.440 22 G HA2 -0.224 3.740 3.960 0.007 0.000 0.218 22 G HA3 -0.224 3.740 3.960 0.007 0.000 0.218 22 G C 1.390 176.288 174.900 -0.003 0.000 1.154 22 G CA 1.035 46.119 45.100 -0.027 0.000 0.767 22 G HN 0.729 nan 8.290 nan 0.000 0.552 23 E N -0.318 119.858 120.200 -0.041 0.000 2.106 23 E HA -0.104 4.250 4.350 0.007 0.000 0.192 23 E C 2.211 178.917 176.600 0.177 0.000 0.984 23 E CA 0.843 57.273 56.400 0.051 0.000 0.806 23 E CB -0.228 29.512 29.700 0.066 0.000 0.750 23 E HN 0.499 nan 8.360 nan 0.000 0.458 24 Y N 1.016 121.261 120.300 -0.091 0.000 2.263 24 Y HA 0.027 4.582 4.550 0.007 0.000 0.292 24 Y C 2.584 178.483 175.900 -0.003 0.000 1.130 24 Y CA 0.736 58.776 58.100 -0.101 0.000 1.179 24 Y CB -1.288 37.076 38.460 -0.159 0.000 0.998 24 Y HN 0.074 nan 8.280 nan 0.000 0.532 25 G N 0.065 108.972 108.800 0.177 0.000 2.433 25 G HA2 -0.228 3.736 3.960 0.007 0.000 0.216 25 G HA3 -0.228 3.736 3.960 0.007 0.000 0.216 25 G C 2.008 176.958 174.900 0.083 0.000 1.186 25 G CA 1.501 46.676 45.100 0.126 0.000 0.779 25 G HN 0.437 nan 8.290 nan 0.000 0.543 26 A N 0.636 123.507 122.820 0.084 0.000 1.908 26 A HA -0.106 4.218 4.320 0.007 0.000 0.218 26 A C 2.191 179.821 177.584 0.077 0.000 1.181 26 A CA 2.179 54.266 52.037 0.082 0.000 0.627 26 A CB -0.519 18.527 19.000 0.076 0.000 0.818 26 A HN 0.523 nan 8.150 nan 0.000 0.445 27 E N -0.306 119.948 120.200 0.090 0.000 2.106 27 E HA -0.070 4.284 4.350 0.007 0.000 0.192 27 E C 2.094 178.712 176.600 0.029 0.000 0.984 27 E CA 0.887 57.333 56.400 0.077 0.000 0.806 27 E CB -0.242 29.510 29.700 0.087 0.000 0.750 27 E HN 0.543 nan 8.360 nan 0.000 0.458 28 A N 0.984 123.817 122.820 0.021 0.000 1.933 28 A HA -0.129 4.195 4.320 0.007 0.000 0.218 28 A C 2.158 179.681 177.584 -0.103 0.000 1.175 28 A CA 0.983 53.010 52.037 -0.017 0.000 0.628 28 A CB -0.545 18.468 19.000 0.022 0.000 0.814 28 A HN 0.292 nan 8.150 nan 0.000 0.444 29 L N -0.934 120.199 121.223 -0.149 0.000 2.027 29 L HA -0.188 4.156 4.340 0.007 0.000 0.206 29 L C 2.680 179.236 176.870 -0.525 0.000 1.074 29 L CA 1.791 56.366 54.840 -0.441 0.000 0.745 29 L CB -0.539 41.345 42.059 -0.292 0.000 0.898 29 L HN 0.559 nan 8.230 nan 0.000 0.433 30 E N 0.487 120.614 120.200 -0.121 0.000 2.085 30 E HA -0.260 4.094 4.350 0.007 0.000 0.194 30 E C 2.350 178.960 176.600 0.016 0.000 0.994 30 E CA 1.328 57.768 56.400 0.066 0.000 0.801 30 E CB 0.094 29.886 29.700 0.152 0.000 0.743 30 E HN 0.378 nan 8.360 nan 0.000 0.453 31 R N -0.151 120.330 120.500 -0.032 0.000 2.092 31 R HA -0.086 4.258 4.340 0.007 0.000 0.231 31 R C 2.511 178.806 176.300 -0.008 0.000 1.119 31 R CA 1.461 57.549 56.100 -0.021 0.000 0.970 31 R CB -0.264 30.021 30.300 -0.024 0.000 0.864 31 R HN 0.328 nan 8.270 nan 0.000 0.440 32 M N 0.033 119.590 119.600 -0.073 0.000 2.099 32 M HA -0.141 4.343 4.480 0.007 0.000 0.262 32 M C 1.312 177.660 176.300 0.080 0.000 1.067 32 M CA 1.723 57.042 55.300 0.031 0.000 1.124 32 M CB 0.001 32.513 32.600 -0.147 0.000 1.353 32 M HN 0.013 nan 8.290 nan 0.000 0.410 33 F N 0.777 120.777 119.950 0.083 0.000 2.126 33 F HA -0.192 4.338 4.527 0.006 0.000 0.299 33 F C 2.137 177.958 175.800 0.036 0.000 1.096 33 F CA 1.274 59.306 58.000 0.053 0.000 1.255 33 F CB -1.154 37.852 39.000 0.009 0.000 0.997 33 F HN 0.158 nan 8.300 nan 0.000 0.479 34 L N -1.359 119.965 121.223 0.169 0.000 2.095 34 L HA -0.130 4.214 4.340 0.007 0.000 0.204 34 L C 2.359 179.191 176.870 -0.063 0.000 1.080 34 L CA 1.147 56.018 54.840 0.053 0.000 0.759 34 L CB -0.648 41.428 42.059 0.029 0.000 0.914 34 L HN 0.020 nan 8.230 nan 0.000 0.439 35 S N -0.770 114.816 115.700 -0.190 0.000 2.414 35 S HA 0.048 4.523 4.470 0.007 0.000 0.227 35 S C 0.395 174.533 174.600 -0.771 0.000 1.022 35 S CA 0.739 58.595 58.200 -0.574 0.000 0.958 35 S CB 0.034 62.684 63.200 -0.916 0.000 0.797 35 S HN 0.206 nan 8.310 nan 0.000 0.493 36 F N 1.453 121.454 119.950 0.084 0.000 2.550 36 F HA 0.366 4.897 4.527 0.008 0.000 0.348 36 F C -2.092 173.786 175.800 0.131 0.000 1.219 36 F CA -2.149 55.906 58.000 0.091 0.000 1.203 36 F CB 1.257 40.305 39.000 0.081 0.000 1.436 36 F HN -0.042 nan 8.300 nan 0.000 0.541 37 P HA -0.164 nan 4.420 nan 0.000 0.225 37 P C 1.594 179.010 177.300 0.192 0.000 1.148 37 P CA 1.424 64.635 63.100 0.186 0.000 0.779 37 P CB -0.195 31.568 31.700 0.106 0.000 0.780 38 T N -2.945 111.731 114.554 0.203 0.000 3.007 38 T HA -0.118 4.237 4.350 0.007 0.000 0.270 38 T C 1.710 176.548 174.700 0.231 0.000 1.107 38 T CA 1.829 64.032 62.100 0.171 0.000 1.118 38 T CB -1.679 67.279 68.868 0.150 0.000 0.889 38 T HN 0.255 nan 8.240 nan 0.000 0.506 39 T N 0.043 114.795 114.554 0.331 0.000 2.995 39 T HA 0.063 4.417 4.350 0.007 0.000 0.269 39 T C 1.767 176.809 174.700 0.569 0.000 1.091 39 T CA 0.524 62.903 62.100 0.466 0.000 1.128 39 T CB -0.446 68.663 68.868 0.403 0.000 0.891 39 T HN 0.468 nan 8.240 nan 0.000 0.492 40 K N 1.444 122.075 120.400 0.386 0.000 2.362 40 K HA -0.048 4.276 4.320 0.007 0.000 0.200 40 K C 2.573 179.265 176.600 0.153 0.000 1.046 40 K CA 1.449 57.861 56.287 0.209 0.000 0.952 40 K CB -0.485 32.022 32.500 0.010 0.000 0.753 40 K HN 0.683 nan 8.250 nan 0.000 0.466 41 T N -1.616 112.978 114.554 0.067 0.000 2.929 41 T HA -0.175 4.179 4.350 0.007 0.000 0.271 41 T C 1.442 175.973 174.700 -0.281 0.000 1.085 41 T CA 0.966 62.972 62.100 -0.156 0.000 1.125 41 T CB -0.310 68.389 68.868 -0.282 0.000 0.874 41 T HN 0.216 nan 8.240 nan 0.000 0.494 42 Y N -0.170 120.151 120.300 0.035 0.000 2.466 42 Y HA 0.437 4.992 4.550 0.008 0.000 0.272 42 Y C 0.466 176.052 175.900 -0.523 0.000 1.169 42 Y CA -0.903 57.048 58.100 -0.247 0.000 1.285 42 Y CB 0.148 38.386 38.460 -0.371 0.000 1.078 42 Y HN 0.250 nan 8.280 nan 0.000 0.523 43 F N -0.042 119.887 119.950 -0.035 0.000 2.818 43 F HA 0.330 4.861 4.527 0.007 0.000 0.369 43 F C -1.651 174.089 175.800 -0.101 0.000 1.327 43 F CA -2.185 55.663 58.000 -0.252 0.000 1.211 43 F CB 0.387 39.040 39.000 -0.578 0.000 1.036 43 F HN -0.119 nan 8.300 nan 0.000 0.510 44 P HA -0.229 nan 4.420 nan 0.000 0.219 44 P C 1.151 178.574 177.300 0.205 0.000 1.146 44 P CA 1.768 64.947 63.100 0.132 0.000 0.808 44 P CB -0.166 31.577 31.700 0.073 0.000 0.779 45 H N -2.621 116.510 119.070 0.102 0.000 2.539 45 H HA 0.245 4.805 4.556 0.007 0.000 0.267 45 H C 0.411 175.952 175.328 0.355 0.000 0.982 45 H CA -0.621 55.534 56.048 0.178 0.000 1.146 45 H CB -1.283 28.579 29.762 0.168 0.000 1.382 45 H HN 0.154 nan 8.280 nan 0.000 0.577 46 F N 1.143 120.949 119.950 -0.239 0.000 2.483 46 F HA 0.211 4.741 4.527 0.006 0.000 0.329 46 F C 0.238 175.961 175.800 -0.128 0.000 1.064 46 F CA -1.435 56.431 58.000 -0.223 0.000 0.986 46 F CB 1.637 40.496 39.000 -0.235 0.000 1.218 46 F HN -0.010 nan 8.300 nan 0.000 0.484 47 D N 2.669 123.071 120.400 0.004 0.000 2.396 47 D HA 0.209 4.854 4.640 0.007 0.000 0.225 47 D C 0.081 176.367 176.300 -0.024 0.000 1.121 47 D CA -0.037 53.949 54.000 -0.024 0.000 0.853 47 D CB 0.662 41.431 40.800 -0.051 0.000 1.043 47 D HN 0.419 nan 8.370 nan 0.000 0.500 48 L N 2.632 123.825 121.223 -0.050 0.000 2.629 48 L HA 0.110 4.454 4.340 0.007 0.000 0.230 48 L C 1.000 177.859 176.870 -0.018 0.000 1.151 48 L CA -0.307 54.466 54.840 -0.111 0.000 0.924 48 L CB -0.592 41.270 42.059 -0.329 0.000 1.137 48 L HN 0.334 nan 8.230 nan 0.000 0.457 49 S N -1.713 113.988 115.700 0.001 0.000 2.579 49 S HA 0.017 4.491 4.470 0.007 0.000 0.275 49 S C 0.083 174.723 174.600 0.067 0.000 1.345 49 S CA -0.514 57.710 58.200 0.039 0.000 1.031 49 S CB 0.572 63.785 63.200 0.022 0.000 0.892 49 S HN 0.331 nan 8.310 nan 0.000 0.529 50 H N 1.231 120.319 119.070 0.031 0.000 3.070 50 H HA 0.364 4.924 4.556 0.007 0.000 0.313 50 H C 1.571 176.917 175.328 0.030 0.000 0.997 50 H CA 1.443 57.515 56.048 0.039 0.000 1.438 50 H CB -0.409 29.372 29.762 0.032 0.000 1.455 50 H HN 1.247 nan 8.280 nan 0.000 0.575 51 G N 3.490 111.910 108.800 -0.633 0.000 2.143 51 G HA2 -0.308 3.656 3.960 0.007 0.000 0.249 51 G HA3 -0.308 3.656 3.960 0.007 0.000 0.249 51 G C 0.345 175.129 174.900 -0.193 0.000 0.981 51 G CA 0.443 45.256 45.100 -0.479 0.000 0.665 51 G HN 1.113 nan 8.290 nan 0.000 0.528 52 S N -0.283 115.346 115.700 -0.119 0.000 2.549 52 S HA 0.618 5.092 4.470 0.007 0.000 0.286 52 S C 1.722 176.271 174.600 -0.086 0.000 1.314 52 S CA 0.581 58.730 58.200 -0.085 0.000 1.062 52 S CB 1.738 64.897 63.200 -0.069 0.000 0.865 52 S HN 1.741 nan 8.310 nan 0.000 0.498 53 A N 2.818 125.582 122.820 -0.094 0.000 2.015 53 A HA -0.073 4.251 4.320 0.007 0.000 0.219 53 A C 2.302 179.812 177.584 -0.124 0.000 1.163 53 A CA 1.333 53.317 52.037 -0.087 0.000 0.646 53 A CB -0.744 18.210 19.000 -0.077 0.000 0.806 53 A HN 0.943 nan 8.150 nan 0.000 0.448 54 Q N -0.645 119.020 119.800 -0.226 0.000 2.079 54 Q HA -0.098 4.246 4.340 0.007 0.000 0.200 54 Q C 2.105 177.933 176.000 -0.287 0.000 0.974 54 Q CA 1.621 57.137 55.803 -0.477 0.000 0.840 54 Q CB -0.186 27.988 28.738 -0.940 0.000 0.898 54 Q HN 0.515 nan 8.270 nan 0.000 0.430 55 V N 0.969 120.835 119.914 -0.080 0.000 2.379 55 V HA -0.237 3.888 4.120 0.007 0.000 0.245 55 V C 2.008 178.191 176.094 0.148 0.000 1.044 55 V CA 1.617 64.024 62.300 0.177 0.000 1.036 55 V CB -0.369 31.576 31.823 0.203 0.000 0.664 55 V HN 0.273 nan 8.190 nan 0.000 0.453 56 K N 0.350 120.781 120.400 0.051 0.000 2.032 56 K HA -0.143 4.181 4.320 0.007 0.000 0.209 56 K C 2.279 178.916 176.600 0.063 0.000 1.048 56 K CA 1.633 57.945 56.287 0.042 0.000 0.927 56 K CB -0.770 31.730 32.500 0.000 0.000 0.712 56 K HN 0.542 nan 8.250 nan 0.000 0.441 57 G N 0.410 109.241 108.800 0.051 0.000 2.446 57 G HA2 -0.326 3.638 3.960 0.007 0.000 0.217 57 G HA3 -0.326 3.638 3.960 0.007 0.000 0.217 57 G C 1.339 176.329 174.900 0.151 0.000 1.168 57 G CA 1.463 46.606 45.100 0.072 0.000 0.771 57 G HN 0.374 nan 8.290 nan 0.000 0.551 58 H N 0.801 119.961 119.070 0.149 0.000 2.387 58 H HA 0.022 4.581 4.556 0.006 0.000 0.299 58 H C 2.671 178.114 175.328 0.192 0.000 1.090 58 H CA 1.780 57.984 56.048 0.260 0.000 1.332 58 H CB -0.571 29.493 29.762 0.504 0.000 1.386 58 H HN 0.239 nan 8.280 nan 0.000 0.516 59 G N 0.558 109.419 108.800 0.102 0.000 2.440 59 G HA2 -0.315 3.649 3.960 0.007 0.000 0.218 59 G HA3 -0.315 3.649 3.960 0.007 0.000 0.218 59 G C 1.736 176.644 174.900 0.014 0.000 1.154 59 G CA 0.808 45.928 45.100 0.034 0.000 0.767 59 G HN 0.408 nan 8.290 nan 0.000 0.552 60 K N 0.415 120.833 120.400 0.031 0.000 2.026 60 K HA -0.094 4.230 4.320 0.007 0.000 0.208 60 K C 2.551 179.169 176.600 0.031 0.000 1.048 60 K CA 1.460 57.768 56.287 0.034 0.000 0.929 60 K CB -0.192 32.329 32.500 0.034 0.000 0.713 60 K HN 0.156 nan 8.250 nan 0.000 0.439 61 K N 0.210 120.619 120.400 0.014 0.000 2.044 61 K HA -0.153 4.172 4.320 0.007 0.000 0.210 61 K C 1.998 178.593 176.600 -0.009 0.000 1.049 61 K CA 1.721 58.019 56.287 0.017 0.000 0.927 61 K CB -0.189 32.336 32.500 0.042 0.000 0.713 61 K HN -0.022 nan 8.250 nan 0.000 0.443 62 V N 0.752 120.607 119.914 -0.099 0.000 2.295 62 V HA -0.272 3.852 4.120 0.007 0.000 0.246 62 V C 2.228 178.353 176.094 0.052 0.000 1.049 62 V CA 2.006 64.276 62.300 -0.050 0.000 1.024 62 V CB -0.768 30.980 31.823 -0.125 0.000 0.648 62 V HN 0.433 nan 8.190 nan 0.000 0.447 63 A N 0.137 123.017 122.820 0.100 0.000 1.873 63 A HA -0.310 4.014 4.320 0.007 0.000 0.218 63 A C 1.978 179.702 177.584 0.233 0.000 1.193 63 A CA 2.334 54.516 52.037 0.241 0.000 0.629 63 A CB -0.843 18.281 19.000 0.207 0.000 0.826 63 A HN 0.538 nan 8.150 nan 0.000 0.447 64 D N -0.089 120.398 120.400 0.145 0.000 2.133 64 D HA -0.103 4.541 4.640 0.007 0.000 0.195 64 D C 2.194 178.553 176.300 0.099 0.000 0.997 64 D CA 1.730 55.805 54.000 0.125 0.000 0.840 64 D CB -0.446 40.405 40.800 0.085 0.000 0.947 64 D HN 0.452 nan 8.370 nan 0.000 0.452 65 A N 0.274 123.135 122.820 0.068 0.000 1.930 65 A HA -0.096 4.228 4.320 0.007 0.000 0.217 65 A C 2.353 179.938 177.584 0.001 0.000 1.175 65 A CA 0.802 52.861 52.037 0.037 0.000 0.627 65 A CB -0.660 18.361 19.000 0.035 0.000 0.815 65 A HN 0.220 nan 8.150 nan 0.000 0.443 66 L N -0.849 120.356 121.223 -0.030 0.000 2.046 66 L HA -0.158 4.187 4.340 0.007 0.000 0.208 66 L C 2.796 179.512 176.870 -0.258 0.000 1.077 66 L CA 1.727 56.459 54.840 -0.180 0.000 0.747 66 L CB -0.983 40.880 42.059 -0.326 0.000 0.896 66 L HN 0.346 nan 8.230 nan 0.000 0.432 67 T N -0.419 114.074 114.554 -0.101 0.000 2.652 67 T HA -0.243 4.111 4.350 0.007 0.000 0.267 67 T C 1.671 176.404 174.700 0.055 0.000 1.039 67 T CA 2.069 64.192 62.100 0.039 0.000 1.153 67 T CB -0.376 68.669 68.868 0.296 0.000 0.863 67 T HN 0.314 nan 8.240 nan 0.000 0.428 68 N N 1.110 119.866 118.700 0.093 0.000 2.223 68 N HA -0.046 4.698 4.740 0.007 0.000 0.185 68 N C 1.778 177.416 175.510 0.214 0.000 1.016 68 N CA 1.349 54.496 53.050 0.163 0.000 0.863 68 N CB -0.325 38.214 38.487 0.087 0.000 0.983 68 N HN 0.375 nan 8.380 nan 0.000 0.429 69 A N -0.323 122.563 122.820 0.110 0.000 1.929 69 A HA 0.012 4.336 4.320 0.007 0.000 0.216 69 A C 2.342 180.054 177.584 0.212 0.000 1.176 69 A CA 1.214 53.344 52.037 0.154 0.000 0.628 69 A CB -0.674 18.382 19.000 0.092 0.000 0.816 69 A HN 0.170 nan 8.150 nan 0.000 0.444 70 V N 0.034 119.994 119.914 0.077 0.000 2.343 70 V HA -0.244 3.880 4.120 0.007 0.000 0.247 70 V C 3.052 179.123 176.094 -0.039 0.000 1.051 70 V CA 1.892 64.126 62.300 -0.111 0.000 1.036 70 V CB -1.231 30.407 31.823 -0.308 0.000 0.654 70 V HN 0.591 nan 8.190 nan 0.000 0.451 71 A N -0.466 122.355 122.820 0.002 0.000 1.940 71 A HA -0.213 4.111 4.320 0.007 0.000 0.219 71 A C 1.580 178.993 177.584 -0.285 0.000 1.176 71 A CA 1.883 53.859 52.037 -0.102 0.000 0.631 71 A CB -0.591 18.371 19.000 -0.063 0.000 0.814 71 A HN 0.756 nan 8.150 nan 0.000 0.446 72 H N -1.888 117.194 119.070 0.020 0.000 2.490 72 H HA 0.352 4.915 4.556 0.012 0.000 0.285 72 H C 1.060 176.410 175.328 0.037 0.000 1.127 72 H CA -0.014 56.048 56.048 0.023 0.000 0.993 72 H CB 0.200 29.975 29.762 0.020 0.000 1.653 72 H HN 0.123 nan 8.280 nan 0.000 0.557 73 V N 0.232 120.205 119.914 0.097 0.000 2.546 73 V HA -0.257 3.867 4.120 0.007 0.000 0.254 73 V C 1.337 177.482 176.094 0.086 0.000 1.076 73 V CA 2.124 64.490 62.300 0.110 0.000 1.087 73 V CB 0.026 31.868 31.823 0.032 0.000 0.674 73 V HN 0.582 nan 8.190 nan 0.000 0.470 74 D N -0.775 119.661 120.400 0.060 0.000 2.323 74 D HA -0.018 4.627 4.640 0.007 0.000 0.209 74 D C 0.847 177.181 176.300 0.056 0.000 0.973 74 D CA 1.012 55.039 54.000 0.045 0.000 0.874 74 D CB 0.182 40.996 40.800 0.024 0.000 0.930 74 D HN 0.522 nan 8.370 nan 0.000 0.521 75 D N -0.497 119.954 120.400 0.086 0.000 2.992 75 D HA 0.143 4.787 4.640 0.007 0.000 0.372 75 D C 1.451 177.791 176.300 0.067 0.000 1.374 75 D CA -0.106 53.939 54.000 0.076 0.000 0.769 75 D CB 0.047 40.908 40.800 0.102 0.000 1.215 75 D HN -0.162 nan 8.370 nan 0.000 0.473 76 M N 0.131 119.764 119.600 0.055 0.000 2.082 76 M HA -0.087 4.397 4.480 0.007 0.000 0.258 76 M C -0.775 175.513 176.300 -0.021 0.000 1.069 76 M CA 1.893 57.206 55.300 0.021 0.000 1.102 76 M CB -1.224 31.377 32.600 0.002 0.000 1.336 76 M HN 0.110 nan 8.290 nan 0.000 0.404 77 P HA -0.138 nan 4.420 nan 0.000 0.216 77 P C 0.615 177.897 177.300 -0.029 0.000 1.150 77 P CA 1.550 64.631 63.100 -0.033 0.000 0.843 77 P CB -0.179 31.506 31.700 -0.024 0.000 0.787 78 N N -1.126 117.562 118.700 -0.020 0.000 2.220 78 N HA -0.002 4.742 4.740 0.007 0.000 0.182 78 N C 1.759 177.231 175.510 -0.063 0.000 1.023 78 N CA 1.044 54.078 53.050 -0.027 0.000 0.856 78 N CB -0.736 37.746 38.487 -0.008 0.000 0.997 78 N HN -0.055 nan 8.380 nan 0.000 0.429 79 A N 0.211 122.975 122.820 -0.092 0.000 2.019 79 A HA -0.030 4.294 4.320 0.007 0.000 0.219 79 A C 1.417 178.921 177.584 -0.133 0.000 1.164 79 A CA 1.097 53.008 52.037 -0.211 0.000 0.644 79 A CB -0.420 18.392 19.000 -0.312 0.000 0.805 79 A HN 0.272 nan 8.150 nan 0.000 0.449 80 L N 0.119 121.296 121.223 -0.077 0.000 2.910 80 L HA 0.073 4.418 4.340 0.007 0.000 0.252 80 L C 2.185 179.036 176.870 -0.031 0.000 1.195 80 L CA 0.495 55.303 54.840 -0.053 0.000 1.003 80 L CB 0.016 42.037 42.059 -0.064 0.000 1.328 80 L HN 0.470 nan 8.230 nan 0.000 0.540 81 S N 1.248 116.931 115.700 -0.028 0.000 2.368 81 S HA -0.329 4.145 4.470 0.007 0.000 0.226 81 S C 2.217 176.824 174.600 0.010 0.000 1.044 81 S CA 1.463 59.658 58.200 -0.009 0.000 1.062 81 S CB -0.392 62.804 63.200 -0.007 0.000 0.931 81 S HN 0.407 nan 8.310 nan 0.000 0.440 82 A N 1.662 124.491 122.820 0.015 0.000 1.883 82 A HA 0.028 4.353 4.320 0.007 0.000 0.217 82 A C 2.354 179.973 177.584 0.059 0.000 1.186 82 A CA 1.786 53.843 52.037 0.034 0.000 0.624 82 A CB -1.003 18.014 19.000 0.029 0.000 0.822 82 A HN 0.509 nan 8.150 nan 0.000 0.444 83 L N -0.199 121.066 121.223 0.071 0.000 2.093 83 L HA -0.118 4.226 4.340 0.007 0.000 0.208 83 L C 2.826 179.808 176.870 0.188 0.000 1.085 83 L CA 1.982 56.913 54.840 0.152 0.000 0.755 83 L CB -0.366 41.763 42.059 0.117 0.000 0.904 83 L HN 0.326 nan 8.230 nan 0.000 0.435 84 S N -0.722 115.019 115.700 0.068 0.000 2.382 84 S HA -0.189 4.285 4.470 0.007 0.000 0.228 84 S C 1.563 176.168 174.600 0.008 0.000 1.027 84 S CA 1.276 59.495 58.200 0.031 0.000 0.991 84 S CB -0.332 62.855 63.200 -0.021 0.000 0.823 84 S HN 0.457 nan 8.310 nan 0.000 0.469 85 D N 1.302 121.700 120.400 -0.004 0.000 2.078 85 D HA -0.068 4.576 4.640 0.007 0.000 0.193 85 D C 1.992 178.246 176.300 -0.076 0.000 0.990 85 D CA 0.719 54.687 54.000 -0.053 0.000 0.827 85 D CB -0.646 40.190 40.800 0.061 0.000 0.975 85 D HN 0.199 nan 8.370 nan 0.000 0.451 86 L N 0.831 122.063 121.223 0.015 0.000 1.997 86 L HA -0.260 4.084 4.340 0.007 0.000 0.216 86 L C 2.112 178.921 176.870 -0.102 0.000 1.074 86 L CA 2.071 56.895 54.840 -0.025 0.000 0.763 86 L CB -0.935 41.119 42.059 -0.008 0.000 0.890 86 L HN 0.119 nan 8.230 nan 0.000 0.434 87 H N -0.665 118.400 119.070 -0.008 0.000 2.321 87 H HA 0.001 4.560 4.556 0.005 0.000 0.300 87 H C 2.147 177.369 175.328 -0.177 0.000 1.087 87 H CA 1.737 57.814 56.048 0.048 0.000 1.319 87 H CB -0.497 29.431 29.762 0.277 0.000 1.379 87 H HN 0.536 nan 8.280 nan 0.000 0.501 88 A N 0.284 122.955 122.820 -0.247 0.000 1.898 88 A HA -0.154 4.170 4.320 0.007 0.000 0.216 88 A C 1.427 178.652 177.584 -0.599 0.000 1.181 88 A CA 1.693 53.277 52.037 -0.755 0.000 0.620 88 A CB -0.179 18.421 19.000 -0.666 0.000 0.819 88 A HN 0.472 nan 8.150 nan 0.000 0.442 89 H N -1.876 117.093 119.070 -0.168 0.000 2.750 89 H HA 0.209 4.767 4.556 0.003 0.000 0.263 89 H C 1.694 176.956 175.328 -0.110 0.000 0.964 89 H CA 1.140 57.111 56.048 -0.127 0.000 1.205 89 H CB 0.342 30.059 29.762 -0.076 0.000 1.454 89 H HN 0.593 nan 8.280 nan 0.000 0.503 90 K N 0.770 121.151 120.400 -0.031 0.000 2.324 90 K HA 0.133 4.457 4.320 0.007 0.000 0.222 90 K C 1.845 178.388 176.600 -0.095 0.000 1.107 90 K CA 0.015 56.269 56.287 -0.055 0.000 0.873 90 K CB 0.214 32.681 32.500 -0.055 0.000 1.270 90 K HN -0.028 nan 8.250 nan 0.000 0.456 91 L N 1.158 122.295 121.223 -0.143 0.000 2.017 91 L HA -0.028 4.316 4.340 0.007 0.000 0.208 91 L C 0.678 177.510 176.870 -0.063 0.000 1.073 91 L CA 1.122 55.872 54.840 -0.150 0.000 0.745 91 L CB -0.455 41.423 42.059 -0.301 0.000 0.894 91 L HN 0.340 nan 8.230 nan 0.000 0.432 92 R N -0.454 119.995 120.500 -0.085 0.000 3.333 92 R HA -0.142 4.202 4.340 0.007 0.000 0.256 92 R C -0.564 175.819 176.300 0.140 0.000 1.010 92 R CA -0.156 55.899 56.100 -0.074 0.000 0.680 92 R CB -2.058 28.197 30.300 -0.077 0.000 1.102 92 R HN 0.117 nan 8.270 nan 0.000 0.440 93 V N 0.943 120.955 119.914 0.163 0.000 2.655 93 V HA -0.027 4.097 4.120 0.007 0.000 0.300 93 V C 1.268 177.511 176.094 0.249 0.000 1.044 93 V CA 0.019 62.259 62.300 -0.100 0.000 1.095 93 V CB 1.023 32.626 31.823 -0.367 0.000 0.952 93 V HN 0.216 nan 8.190 nan 0.000 0.485 94 D N 5.926 126.450 120.400 0.207 0.000 2.455 94 D HA 0.058 4.703 4.640 0.007 0.000 0.241 94 D C -1.580 174.842 176.300 0.204 0.000 1.138 94 D CA -1.276 52.881 54.000 0.262 0.000 0.877 94 D CB 1.896 42.842 40.800 0.244 0.000 1.187 94 D HN 0.265 nan 8.370 nan 0.000 0.451 95 P HA -0.160 nan 4.420 nan 0.000 0.218 95 P C 1.476 178.864 177.300 0.146 0.000 1.146 95 P CA 0.577 63.728 63.100 0.086 0.000 0.820 95 P CB 0.287 31.898 31.700 -0.149 0.000 0.778 96 V N -0.580 119.383 119.914 0.081 0.000 2.594 96 V HA -0.253 3.872 4.120 0.007 0.000 0.253 96 V C 1.740 177.840 176.094 0.010 0.000 1.069 96 V CA 1.999 64.320 62.300 0.035 0.000 1.082 96 V CB -1.514 30.325 31.823 0.026 0.000 0.680 96 V HN 0.187 nan 8.190 nan 0.000 0.469 97 N N -0.063 118.638 118.700 0.001 0.000 2.309 97 N HA -0.091 4.653 4.740 0.007 0.000 0.182 97 N C 1.568 176.961 175.510 -0.195 0.000 1.018 97 N CA 1.105 54.079 53.050 -0.125 0.000 0.876 97 N CB -0.311 38.047 38.487 -0.215 0.000 0.972 97 N HN 0.459 nan 8.380 nan 0.000 0.434 98 F N 1.430 121.307 119.950 -0.121 0.000 2.216 98 F HA -0.074 4.457 4.527 0.006 0.000 0.300 98 F C 1.955 177.687 175.800 -0.114 0.000 1.085 98 F CA 0.948 58.872 58.000 -0.127 0.000 1.326 98 F CB -0.103 38.796 39.000 -0.169 0.000 1.027 98 F HN -0.017 nan 8.300 nan 0.000 0.497 99 K N 0.314 120.740 120.400 0.043 0.000 2.148 99 K HA -0.106 4.218 4.320 0.007 0.000 0.204 99 K C 1.893 178.441 176.600 -0.087 0.000 1.050 99 K CA 1.169 57.443 56.287 -0.021 0.000 0.942 99 K CB -0.365 32.105 32.500 -0.051 0.000 0.724 99 K HN 0.327 nan 8.250 nan 0.000 0.446 100 L N 0.864 121.968 121.223 -0.197 0.000 2.044 100 L HA -0.105 4.240 4.340 0.007 0.000 0.205 100 L C 2.471 179.268 176.870 -0.122 0.000 1.075 100 L CA 0.832 55.451 54.840 -0.369 0.000 0.747 100 L CB -0.490 41.199 42.059 -0.617 0.000 0.903 100 L HN 0.184 nan 8.230 nan 0.000 0.435 101 L N -0.546 120.624 121.223 -0.088 0.000 2.056 101 L HA -0.189 4.155 4.340 0.007 0.000 0.207 101 L C 2.713 179.595 176.870 0.021 0.000 1.078 101 L CA 1.258 56.075 54.840 -0.038 0.000 0.749 101 L CB -0.081 41.933 42.059 -0.076 0.000 0.901 101 L HN 0.272 nan 8.230 nan 0.000 0.433 102 S N -1.063 114.658 115.700 0.035 0.000 2.353 102 S HA -0.299 4.175 4.470 0.007 0.000 0.222 102 S C 1.784 176.452 174.600 0.113 0.000 1.035 102 S CA 1.711 59.953 58.200 0.071 0.000 1.025 102 S CB -0.461 62.777 63.200 0.064 0.000 0.902 102 S HN 0.637 nan 8.310 nan 0.000 0.440 103 H N 0.460 119.549 119.070 0.031 0.000 2.319 103 H HA -0.100 4.460 4.556 0.007 0.000 0.299 103 H C 2.116 177.492 175.328 0.081 0.000 1.092 103 H CA 1.981 58.069 56.048 0.068 0.000 1.302 103 H CB -0.726 29.071 29.762 0.059 0.000 1.373 103 H HN 0.380 nan 8.280 nan 0.000 0.497 104 C N 0.004 119.316 119.300 0.019 0.000 2.419 104 C HA -0.043 4.422 4.460 0.007 0.000 0.283 104 C C 2.704 177.655 174.990 -0.064 0.000 1.373 104 C CA 0.464 59.457 59.018 -0.042 0.000 1.781 104 C CB -1.139 26.643 27.740 0.070 0.000 1.886 104 C HN 0.546 nan 8.230 nan 0.000 0.520 105 L N 0.142 121.362 121.223 -0.005 0.000 2.095 105 L HA 0.036 4.380 4.340 0.007 0.000 0.204 105 L C 2.299 179.180 176.870 0.018 0.000 1.080 105 L CA 1.565 56.436 54.840 0.051 0.000 0.759 105 L CB -0.959 41.170 42.059 0.116 0.000 0.914 105 L HN 0.296 nan 8.230 nan 0.000 0.439 106 L N -1.953 119.261 121.223 -0.014 0.000 1.994 106 L HA -0.223 4.122 4.340 0.007 0.000 0.208 106 L C 2.454 179.136 176.870 -0.314 0.000 1.071 106 L CA 0.999 55.805 54.840 -0.057 0.000 0.745 106 L CB -0.681 41.397 42.059 0.033 0.000 0.892 106 L HN 0.028 nan 8.230 nan 0.000 0.431 107 V N -0.227 119.488 119.914 -0.332 0.000 2.278 107 V HA -0.359 3.765 4.120 0.007 0.000 0.251 107 V C 2.572 178.467 176.094 -0.333 0.000 1.062 107 V CA 2.544 64.624 62.300 -0.367 0.000 1.038 107 V CB -0.939 30.677 31.823 -0.345 0.000 0.646 107 V HN 0.529 nan 8.190 nan 0.000 0.447 108 T N 0.131 114.549 114.554 -0.226 0.000 2.746 108 T HA -0.128 4.226 4.350 0.007 0.000 0.267 108 T C 1.863 176.432 174.700 -0.220 0.000 1.039 108 T CA 1.541 63.539 62.100 -0.170 0.000 1.142 108 T CB -0.270 68.548 68.868 -0.083 0.000 0.866 108 T HN 0.303 nan 8.240 nan 0.000 0.444 109 L N 0.668 121.757 121.223 -0.223 0.000 2.027 109 L HA -0.061 4.284 4.340 0.007 0.000 0.206 109 L C 3.130 179.760 176.870 -0.398 0.000 1.074 109 L CA 1.206 55.929 54.840 -0.195 0.000 0.745 109 L CB -0.793 41.277 42.059 0.018 0.000 0.898 109 L HN 0.250 nan 8.230 nan 0.000 0.433 110 A N 0.269 122.587 122.820 -0.838 0.000 1.892 110 A HA -0.257 4.067 4.320 0.007 0.000 0.218 110 A C 2.426 179.697 177.584 -0.522 0.000 1.188 110 A CA 2.061 53.438 52.037 -1.101 0.000 0.631 110 A CB -0.758 17.399 19.000 -1.404 0.000 0.822 110 A HN 0.439 nan 8.150 nan 0.000 0.447 111 A N -2.413 120.125 122.820 -0.469 0.000 2.119 111 A HA -0.062 4.263 4.320 0.007 0.000 0.217 111 A C 1.861 179.101 177.584 -0.574 0.000 1.153 111 A CA 1.370 53.125 52.037 -0.470 0.000 0.692 111 A CB -0.545 18.148 19.000 -0.512 0.000 0.799 111 A HN 0.703 nan 8.150 nan 0.000 0.458 112 H N -1.897 116.965 119.070 -0.347 0.000 2.855 112 H HA 0.330 4.890 4.556 0.008 0.000 0.259 112 H C 0.046 175.272 175.328 -0.169 0.000 0.972 112 H CA 0.232 56.087 56.048 -0.322 0.000 1.213 112 H CB 0.539 29.913 29.762 -0.647 0.000 1.451 112 H HN 0.275 nan 8.280 nan 0.000 0.484 113 L N 3.216 124.419 121.223 -0.032 0.000 2.892 113 L HA 0.181 4.526 4.340 0.007 0.000 0.251 113 L C -1.657 175.247 176.870 0.057 0.000 1.339 113 L CA -1.228 53.635 54.840 0.038 0.000 0.900 113 L CB 1.198 43.312 42.059 0.091 0.000 1.246 113 L HN -0.041 nan 8.230 nan 0.000 0.524 114 P HA -0.281 nan 4.420 nan 0.000 0.213 114 P C 1.531 178.880 177.300 0.083 0.000 1.176 114 P CA 1.978 65.100 63.100 0.036 0.000 0.919 114 P CB 0.396 32.092 31.700 -0.007 0.000 0.791 115 A N 0.006 122.860 122.820 0.058 0.000 1.908 115 A HA -0.221 4.104 4.320 0.007 0.000 0.218 115 A C 2.087 179.715 177.584 0.074 0.000 1.181 115 A CA 2.170 54.241 52.037 0.056 0.000 0.627 115 A CB -1.275 17.748 19.000 0.038 0.000 0.818 115 A HN 0.193 nan 8.150 nan 0.000 0.445 116 E N -1.531 118.726 120.200 0.096 0.000 2.299 116 E HA 0.060 4.414 4.350 0.007 0.000 0.193 116 E C 0.481 177.168 176.600 0.145 0.000 0.998 116 E CA 0.108 56.570 56.400 0.105 0.000 0.851 116 E CB -0.182 29.582 29.700 0.107 0.000 0.795 116 E HN 0.563 nan 8.360 nan 0.000 0.492 117 F N 2.495 122.455 119.950 0.017 0.000 2.705 117 F HA 0.096 4.627 4.527 0.006 0.000 0.355 117 F C 0.454 176.278 175.800 0.041 0.000 1.172 117 F CA -0.441 57.570 58.000 0.018 0.000 1.332 117 F CB -0.641 38.345 39.000 -0.023 0.000 1.621 117 F HN -0.193 nan 8.300 nan 0.000 0.605 118 T N -0.342 114.150 114.554 -0.103 0.000 2.813 118 T HA 0.210 4.564 4.350 0.007 0.000 0.297 118 T C -1.495 173.083 174.700 -0.203 0.000 1.036 118 T CA -1.478 60.564 62.100 -0.097 0.000 1.044 118 T CB 1.234 70.075 68.868 -0.044 0.000 0.993 118 T HN 0.075 nan 8.240 nan 0.000 0.535 119 P HA -0.052 nan 4.420 nan 0.000 0.216 119 P C 1.636 178.864 177.300 -0.120 0.000 1.153 119 P CA 1.651 64.690 63.100 -0.103 0.000 0.858 119 P CB -0.307 31.360 31.700 -0.055 0.000 0.789 120 A N -0.854 121.912 122.820 -0.090 0.000 1.930 120 A HA -0.121 4.203 4.320 0.007 0.000 0.217 120 A C 2.292 179.831 177.584 -0.075 0.000 1.175 120 A CA 1.577 53.572 52.037 -0.071 0.000 0.627 120 A CB -1.585 17.388 19.000 -0.046 0.000 0.815 120 A HN 0.042 nan 8.150 nan 0.000 0.443 121 V N -0.649 119.202 119.914 -0.105 0.000 2.453 121 V HA -0.247 3.877 4.120 0.007 0.000 0.247 121 V C 2.356 178.374 176.094 -0.127 0.000 1.048 121 V CA 2.084 64.326 62.300 -0.097 0.000 1.049 121 V CB -1.026 30.747 31.823 -0.082 0.000 0.672 121 V HN 0.855 nan 8.190 nan 0.000 0.457 122 H N 0.384 119.174 119.070 -0.468 0.000 2.321 122 H HA -0.180 4.380 4.556 0.007 0.000 0.300 122 H C 2.275 177.518 175.328 -0.142 0.000 1.087 122 H CA 1.461 57.193 56.048 -0.527 0.000 1.319 122 H CB 0.099 29.427 29.762 -0.723 0.000 1.379 122 H HN 0.408 nan 8.280 nan 0.000 0.501 123 A N 0.182 122.982 122.820 -0.034 0.000 1.883 123 A HA -0.186 4.138 4.320 0.007 0.000 0.217 123 A C 2.596 180.201 177.584 0.035 0.000 1.186 123 A CA 1.872 53.884 52.037 -0.042 0.000 0.624 123 A CB -0.838 18.113 19.000 -0.081 0.000 0.822 123 A HN 0.504 nan 8.150 nan 0.000 0.444 124 S N -0.178 115.542 115.700 0.034 0.000 2.356 124 S HA -0.093 4.381 4.470 0.007 0.000 0.223 124 S C 1.857 176.536 174.600 0.132 0.000 1.032 124 S CA 1.462 59.697 58.200 0.060 0.000 1.005 124 S CB -0.487 62.727 63.200 0.023 0.000 0.867 124 S HN 0.490 nan 8.310 nan 0.000 0.449 125 L N 1.095 122.414 121.223 0.160 0.000 2.083 125 L HA -0.182 4.162 4.340 0.007 0.000 0.209 125 L C 2.375 179.420 176.870 0.292 0.000 1.083 125 L CA 1.448 56.444 54.840 0.261 0.000 0.752 125 L CB -0.543 41.686 42.059 0.284 0.000 0.899 125 L HN 0.281 nan 8.230 nan 0.000 0.433 126 D N 0.086 120.631 120.400 0.242 0.000 2.097 126 D HA -0.199 4.446 4.640 0.007 0.000 0.195 126 D C 2.182 178.561 176.300 0.132 0.000 0.989 126 D CA 1.383 55.503 54.000 0.199 0.000 0.827 126 D CB 0.155 41.075 40.800 0.200 0.000 0.966 126 D HN 0.092 nan 8.370 nan 0.000 0.456 127 K N -0.873 119.600 120.400 0.122 0.000 2.057 127 K HA -0.134 4.190 4.320 0.007 0.000 0.207 127 K C 2.058 178.717 176.600 0.098 0.000 1.049 127 K CA 0.917 57.255 56.287 0.085 0.000 0.931 127 K CB -0.327 32.219 32.500 0.077 0.000 0.714 127 K HN 0.198 nan 8.250 nan 0.000 0.440 128 F N 1.845 121.798 119.950 0.005 0.000 2.075 128 F HA -0.168 4.363 4.527 0.006 0.000 0.297 128 F C 1.728 177.511 175.800 -0.028 0.000 1.113 128 F CA 1.382 59.373 58.000 -0.016 0.000 1.218 128 F CB -0.318 38.672 39.000 -0.016 0.000 0.984 128 F HN -0.120 nan 8.300 nan 0.000 0.472 129 L N -0.050 121.100 121.223 -0.122 0.000 2.083 129 L HA -0.163 4.181 4.340 0.007 0.000 0.209 129 L C 2.805 179.559 176.870 -0.193 0.000 1.083 129 L CA 1.058 55.762 54.840 -0.227 0.000 0.752 129 L CB -1.228 40.826 42.059 -0.008 0.000 0.899 129 L HN 0.278 nan 8.230 nan 0.000 0.433 130 A N -0.339 122.422 122.820 -0.099 0.000 1.877 130 A HA -0.207 4.117 4.320 0.007 0.000 0.216 130 A C 2.513 180.003 177.584 -0.157 0.000 1.186 130 A CA 2.187 54.167 52.037 -0.096 0.000 0.620 130 A CB -0.664 18.309 19.000 -0.045 0.000 0.822 130 A HN 0.390 nan 8.150 nan 0.000 0.443 131 S N -0.412 115.188 115.700 -0.167 0.000 2.368 131 S HA -0.132 4.342 4.470 0.007 0.000 0.225 131 S C 1.865 176.310 174.600 -0.258 0.000 1.030 131 S CA 1.384 59.477 58.200 -0.177 0.000 0.999 131 S CB -0.530 62.599 63.200 -0.118 0.000 0.844 131 S HN 0.332 nan 8.310 nan 0.000 0.459 132 V N 1.709 121.392 119.914 -0.385 0.000 2.343 132 V HA -0.171 3.953 4.120 0.007 0.000 0.247 132 V C 2.460 178.357 176.094 -0.328 0.000 1.051 132 V CA 1.898 63.956 62.300 -0.404 0.000 1.036 132 V CB -0.867 30.605 31.823 -0.585 0.000 0.654 132 V HN 0.435 nan 8.190 nan 0.000 0.451 133 S N -0.547 114.970 115.700 -0.306 0.000 2.368 133 S HA -0.202 4.272 4.470 0.007 0.000 0.225 133 S C 2.085 176.389 174.600 -0.494 0.000 1.030 133 S CA 1.944 59.910 58.200 -0.390 0.000 0.999 133 S CB -0.397 62.669 63.200 -0.223 0.000 0.844 133 S HN 0.683 nan 8.310 nan 0.000 0.459 134 T N 2.134 116.487 114.554 -0.335 0.000 2.708 134 T HA -0.070 4.284 4.350 0.007 0.000 0.266 134 T C 1.957 176.487 174.700 -0.283 0.000 1.037 134 T CA 1.323 63.251 62.100 -0.286 0.000 1.146 134 T CB -0.460 68.295 68.868 -0.188 0.000 0.865 134 T HN 0.178 nan 8.240 nan 0.000 0.435 135 V N 1.699 121.462 119.914 -0.252 0.000 2.287 135 V HA -0.124 4.000 4.120 0.007 0.000 0.248 135 V C 2.499 178.451 176.094 -0.237 0.000 1.053 135 V CA 1.494 63.673 62.300 -0.203 0.000 1.027 135 V CB -0.678 31.046 31.823 -0.165 0.000 0.646 135 V HN 0.460 nan 8.190 nan 0.000 0.447 136 L N 0.636 121.653 121.223 -0.344 0.000 2.265 136 L HA -0.104 4.241 4.340 0.007 0.000 0.215 136 L C 2.124 178.742 176.870 -0.421 0.000 1.117 136 L CA 1.951 56.557 54.840 -0.390 0.000 0.782 136 L CB -0.765 40.978 42.059 -0.526 0.000 0.914 136 L HN 0.639 nan 8.230 nan 0.000 0.441 137 T N -5.798 108.412 114.554 -0.573 0.000 3.132 137 T HA 0.057 4.411 4.350 0.007 0.000 0.274 137 T C 1.611 176.130 174.700 -0.301 0.000 1.011 137 T CA 0.344 62.029 62.100 -0.691 0.000 0.899 137 T CB 0.253 68.453 68.868 -1.114 0.000 1.089 137 T HN 0.264 nan 8.240 nan 0.000 0.543 138 S N 1.987 117.585 115.700 -0.169 0.000 2.423 138 S HA 0.031 4.506 4.470 0.007 0.000 0.231 138 S C 1.515 176.120 174.600 0.007 0.000 1.014 138 S CA 0.295 58.444 58.200 -0.085 0.000 0.965 138 S CB -0.439 62.708 63.200 -0.088 0.000 0.785 138 S HN 0.546 nan 8.310 nan 0.000 0.495 139 K N -0.235 120.201 120.400 0.061 0.000 2.437 139 K HA 0.304 4.628 4.320 0.007 0.000 0.205 139 K C 0.416 177.080 176.600 0.107 0.000 1.026 139 K CA -0.239 56.087 56.287 0.065 0.000 1.153 139 K CB -0.059 32.432 32.500 -0.014 0.000 0.863 139 K HN 0.412 nan 8.250 nan 0.000 0.502 140 Y N 1.792 122.052 120.300 -0.067 0.000 2.274 140 Y HA -0.220 4.334 4.550 0.006 0.000 0.290 140 Y C 1.095 177.007 175.900 0.021 0.000 1.145 140 Y CA 0.769 58.848 58.100 -0.034 0.000 1.203 140 Y CB 0.339 38.775 38.460 -0.040 0.000 0.984 140 Y HN 0.147 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.594 120.500 0.156 0.000 2.786 141 R HA 0.000 4.344 4.340 0.007 0.000 0.208 141 R CA 0.000 56.160 56.100 0.100 0.000 0.921 141 R CB 0.000 30.354 30.300 0.091 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535