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 2pgz_1_E DATA FIRST_RESID -5 DATA SEQUENCE DDDDKLHSQA NLMRLKSDLF NXXXXYPGPT KDDPLTVTLG FTLQDIVKAD DATA SEQUENCE SSTNEVDLVY YEQQRWKLNS LMWDPNEYGN ITDFRTSAAD IWTPDITAYS DATA SEQUENCE STRPVQVLSP QIAVVTHDGS VMFIPAQRLS FMcDPTGVDS EEGATcAVKF DATA SEQUENCE GSWVYSGFEI DLKTDTDQVD LSSYYASSKY EILSATQTRQ VQHYSCCPEP DATA SEQUENCE YIDVNLVVKF RER 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 -5 D HA 0.000 nan 4.640 nan 0.000 0.175 -5 D C 0.000 176.318 176.300 0.031 0.000 2.045 -5 D CA 0.000 54.015 54.000 0.025 0.000 0.868 -5 D CB 0.000 40.810 40.800 0.017 0.000 0.688 -4 D N 1.364 121.779 120.400 0.025 0.000 2.355 -4 D HA -0.017 4.623 4.640 0.000 0.000 0.218 -4 D C 0.928 177.245 176.300 0.028 0.000 1.004 -4 D CA 0.454 54.467 54.000 0.022 0.000 0.880 -4 D CB 0.201 41.006 40.800 0.009 0.000 0.911 -4 D HN 0.301 nan 8.370 nan 0.000 0.528 -3 D N 1.159 121.587 120.400 0.048 0.000 2.178 -3 D HA -0.129 4.512 4.640 0.000 0.000 0.201 -3 D C 1.475 177.910 176.300 0.226 0.000 0.980 -3 D CA 0.739 54.788 54.000 0.082 0.000 0.842 -3 D CB 0.077 40.952 40.800 0.125 0.000 0.948 -3 D HN 0.300 nan 8.370 nan 0.000 0.472 -2 D N 1.069 121.573 120.400 0.173 0.000 2.104 -2 D HA -0.138 4.502 4.640 0.000 0.000 0.194 -2 D C 1.946 178.322 176.300 0.128 0.000 0.994 -2 D CA 0.957 55.049 54.000 0.154 0.000 0.830 -2 D CB -0.014 40.828 40.800 0.069 0.000 0.959 -2 D HN 0.282 nan 8.370 nan 0.000 0.452 -1 K N 0.307 120.750 120.400 0.073 0.000 2.097 -1 K HA -0.053 4.267 4.320 0.000 0.000 0.205 -1 K C 2.107 178.723 176.600 0.027 0.000 1.050 -1 K CA 0.155 56.469 56.287 0.044 0.000 0.938 -1 K CB 0.040 32.556 32.500 0.026 0.000 0.718 -1 K HN 0.042 nan 8.250 nan 0.000 0.442 0 L N 0.970 122.193 121.223 -0.002 0.000 2.131 0 L HA -0.171 4.169 4.340 0.000 0.000 0.210 0 L C 1.864 178.670 176.870 -0.106 0.000 1.092 0 L CA 1.985 56.781 54.840 -0.074 0.000 0.759 0 L CB -0.820 41.159 42.059 -0.134 0.000 0.903 0 L HN 0.279 nan 8.230 nan 0.000 0.435 1 H N -1.233 117.834 119.070 -0.004 0.000 2.363 1 H HA -0.101 4.455 4.556 0.000 0.000 0.301 1 H C 2.470 177.796 175.328 -0.003 0.000 1.074 1 H CA 1.737 57.782 56.048 -0.005 0.000 1.354 1 H CB 0.166 29.926 29.762 -0.004 0.000 1.397 1 H HN 0.419 nan 8.280 nan 0.000 0.516 2 S N 0.494 116.269 115.700 0.124 0.000 2.368 2 S HA -0.236 4.235 4.470 0.000 0.000 0.225 2 S C 1.953 176.574 174.600 0.034 0.000 1.030 2 S CA 1.280 59.523 58.200 0.072 0.000 0.999 2 S CB -0.188 63.048 63.200 0.059 0.000 0.844 2 S HN 0.470 nan 8.310 nan 0.000 0.459 3 Q N 1.131 120.940 119.800 0.016 0.000 2.050 3 Q HA -0.025 4.315 4.340 0.000 0.000 0.202 3 Q C 2.700 178.685 176.000 -0.024 0.000 0.980 3 Q CA 1.564 57.361 55.803 -0.011 0.000 0.840 3 Q CB -0.604 28.124 28.738 -0.017 0.000 0.898 3 Q HN 0.789 nan 8.270 nan 0.000 0.424 4 A N 1.486 124.294 122.820 -0.019 0.000 1.902 4 A HA -0.222 4.098 4.320 0.000 0.000 0.217 4 A C 1.802 179.384 177.584 -0.004 0.000 1.181 4 A CA 1.551 53.575 52.037 -0.022 0.000 0.623 4 A CB -0.528 18.454 19.000 -0.030 0.000 0.818 4 A HN 0.304 nan 8.150 nan 0.000 0.443 5 N N -0.285 118.431 118.700 0.026 0.000 2.120 5 N HA -0.142 4.599 4.740 0.000 0.000 0.188 5 N C 1.631 177.130 175.510 -0.017 0.000 1.024 5 N CA 1.585 54.666 53.050 0.051 0.000 0.852 5 N CB -0.486 38.048 38.487 0.079 0.000 1.003 5 N HN 0.432 nan 8.380 nan 0.000 0.424 6 L N 1.057 122.236 121.223 -0.073 0.000 2.027 6 L HA 0.048 4.389 4.340 0.000 0.000 0.206 6 L C 2.151 178.870 176.870 -0.252 0.000 1.074 6 L CA 1.343 56.069 54.840 -0.190 0.000 0.745 6 L CB -0.646 41.339 42.059 -0.124 0.000 0.898 6 L HN 0.079 nan 8.230 nan 0.000 0.433 7 M N -0.882 118.628 119.600 -0.151 0.000 2.149 7 M HA -0.236 4.244 4.480 0.000 0.000 0.261 7 M C 2.435 178.644 176.300 -0.151 0.000 1.064 7 M CA 1.972 57.189 55.300 -0.138 0.000 1.102 7 M CB -0.370 32.183 32.600 -0.078 0.000 1.369 7 M HN 0.238 nan 8.290 nan 0.000 0.408 8 R N 0.565 121.002 120.500 -0.105 0.000 2.075 8 R HA -0.162 4.178 4.340 0.000 0.000 0.232 8 R C 2.093 178.315 176.300 -0.130 0.000 1.126 8 R CA 1.302 57.373 56.100 -0.048 0.000 0.963 8 R CB -0.341 29.992 30.300 0.055 0.000 0.858 8 R HN 0.269 nan 8.270 nan 0.000 0.435 9 L N 1.452 122.476 121.223 -0.331 0.000 1.994 9 L HA -0.159 4.181 4.340 0.000 0.000 0.208 9 L C 1.795 178.168 176.870 -0.829 0.000 1.071 9 L CA 1.946 56.268 54.840 -0.864 0.000 0.745 9 L CB -0.373 40.922 42.059 -1.273 0.000 0.892 9 L HN 0.094 nan 8.230 nan 0.000 0.431 10 K N -1.009 118.916 120.400 -0.791 0.000 2.103 10 K HA -0.169 4.151 4.320 0.000 0.000 0.207 10 K C 2.347 178.675 176.600 -0.454 0.000 1.048 10 K CA 1.457 57.277 56.287 -0.779 0.000 0.930 10 K CB -0.360 31.846 32.500 -0.489 0.000 0.716 10 K HN 0.441 nan 8.250 nan 0.000 0.444 11 S N 1.220 116.758 115.700 -0.269 0.000 2.368 11 S HA -0.154 4.316 4.470 0.000 0.000 0.224 11 S C 1.480 176.002 174.600 -0.129 0.000 1.029 11 S CA 1.435 59.561 58.200 -0.123 0.000 0.988 11 S CB -0.133 63.022 63.200 -0.075 0.000 0.838 11 S HN 0.200 nan 8.310 nan 0.000 0.462 12 D N 0.921 121.209 120.400 -0.186 0.000 2.183 12 D HA 0.024 4.665 4.640 0.000 0.000 0.203 12 D C 1.951 178.151 176.300 -0.167 0.000 0.969 12 D CA 0.755 54.684 54.000 -0.119 0.000 0.842 12 D CB -0.174 40.602 40.800 -0.039 0.000 0.957 12 D HN 0.397 nan 8.370 nan 0.000 0.484 13 L N -0.467 120.527 121.223 -0.381 0.000 2.095 13 L HA 0.003 4.343 4.340 0.000 0.000 0.204 13 L C 1.173 177.897 176.870 -0.243 0.000 1.080 13 L CA 0.641 55.235 54.840 -0.411 0.000 0.759 13 L CB -0.160 41.462 42.059 -0.730 0.000 0.914 13 L HN -0.082 nan 8.230 nan 0.000 0.439 14 F N 0.244 120.186 119.950 -0.014 0.000 2.980 14 F HA 0.232 4.759 4.527 0.000 0.000 0.299 14 F C 0.330 176.142 175.800 0.019 0.000 1.211 14 F CA -0.532 57.480 58.000 0.020 0.000 1.328 14 F CB -0.369 38.636 39.000 0.009 0.000 1.154 14 F HN 0.128 nan 8.300 nan 0.000 0.528 21 P HA 0.418 nan 4.420 nan 0.000 0.256 21 P C 0.416 177.357 177.300 -0.599 0.000 1.384 21 P CA 0.988 63.869 63.100 -0.365 0.000 0.879 21 P CB 0.180 31.752 31.700 -0.213 0.000 1.403 22 G N 1.899 109.820 108.800 -1.465 0.000 2.746 22 G HA2 -0.113 3.848 3.960 0.000 0.000 0.685 22 G HA3 -0.113 3.848 3.960 0.000 0.000 0.685 22 G C -3.148 171.056 174.900 -1.161 0.000 1.350 22 G CA -0.805 43.363 45.100 -1.553 0.000 0.837 22 G HN 0.193 nan 8.290 nan 0.000 0.564 23 P HA 0.488 nan 4.420 nan 0.000 0.274 23 P C 0.297 177.458 177.300 -0.232 0.000 1.237 23 P CA 0.673 63.494 63.100 -0.466 0.000 0.793 23 P CB 1.320 32.712 31.700 -0.514 0.000 0.977 24 T N -3.175 111.319 114.554 -0.101 0.000 2.812 24 T HA 0.330 4.680 4.350 0.000 0.000 0.294 24 T C 0.955 175.665 174.700 0.018 0.000 1.159 24 T CA -0.832 61.270 62.100 0.002 0.000 1.008 24 T CB 1.535 70.395 68.868 -0.014 0.000 1.289 24 T HN 0.250 nan 8.240 nan 0.000 0.514 25 K N -0.189 120.233 120.400 0.036 0.000 2.147 25 K HA -0.117 4.203 4.320 0.000 0.000 0.205 25 K C 1.076 177.663 176.600 -0.022 0.000 1.049 25 K CA 1.684 57.977 56.287 0.009 0.000 0.936 25 K CB -0.169 32.307 32.500 -0.041 0.000 0.722 25 K HN 0.515 nan 8.250 nan 0.000 0.446 26 D N 0.139 120.527 120.400 -0.021 0.000 2.289 26 D HA -0.079 4.561 4.640 0.000 0.000 0.207 26 D C -0.012 176.282 176.300 -0.010 0.000 0.966 26 D CA 0.946 54.933 54.000 -0.021 0.000 0.868 26 D CB 0.217 41.006 40.800 -0.019 0.000 0.943 26 D HN 0.156 nan 8.370 nan 0.000 0.514 27 D N 0.106 120.502 120.400 -0.008 0.000 2.735 27 D HA 0.154 4.795 4.640 0.000 0.000 0.291 27 D C -2.691 173.603 176.300 -0.009 0.000 1.205 27 D CA -1.817 52.185 54.000 0.003 0.000 0.777 27 D CB 1.237 42.049 40.800 0.020 0.000 1.234 27 D HN -0.080 nan 8.370 nan 0.000 0.520 28 P HA 0.347 nan 4.420 nan 0.000 0.278 28 P C -0.598 176.694 177.300 -0.013 0.000 1.258 28 P CA -0.780 62.312 63.100 -0.012 0.000 0.811 28 P CB 1.710 33.426 31.700 0.026 0.000 1.063 29 L N -0.375 120.831 121.223 -0.028 0.000 2.371 29 L HA 0.641 4.982 4.340 0.000 0.000 0.262 29 L C -1.044 175.849 176.870 0.039 0.000 1.006 29 L CA -0.380 54.458 54.840 -0.002 0.000 0.818 29 L CB 2.332 44.349 42.059 -0.070 0.000 1.354 29 L HN 0.213 nan 8.230 nan 0.000 0.415 30 T N 2.643 117.246 114.554 0.083 0.000 2.779 30 T HA 0.527 4.877 4.350 0.000 0.000 0.280 30 T C -0.687 174.111 174.700 0.163 0.000 0.987 30 T CA -0.314 61.844 62.100 0.098 0.000 0.966 30 T CB 1.579 70.493 68.868 0.077 0.000 0.933 30 T HN 0.347 nan 8.240 nan 0.000 0.442 31 V N 4.006 124.010 119.914 0.151 0.000 2.370 31 V HA 0.397 4.517 4.120 0.000 0.000 0.283 31 V C 0.432 176.607 176.094 0.134 0.000 1.023 31 V CA -0.719 61.701 62.300 0.199 0.000 0.857 31 V CB 1.612 33.532 31.823 0.162 0.000 0.985 31 V HN 0.940 nan 8.190 nan 0.000 0.443 32 T N 7.046 121.679 114.554 0.132 0.000 2.806 32 T HA 0.659 5.010 4.350 0.000 0.000 0.290 32 T C -0.278 174.435 174.700 0.022 0.000 0.966 32 T CA -0.176 61.961 62.100 0.061 0.000 1.060 32 T CB 0.634 69.526 68.868 0.040 0.000 0.927 32 T HN 0.346 nan 8.240 nan 0.000 0.485 33 L N 2.197 123.398 121.223 -0.036 0.000 2.342 33 L HA 0.867 5.207 4.340 0.000 0.000 0.271 33 L C 0.471 177.215 176.870 -0.211 0.000 1.008 33 L CA -0.896 53.846 54.840 -0.164 0.000 0.818 33 L CB 2.176 44.122 42.059 -0.187 0.000 1.296 33 L HN 0.795 nan 8.230 nan 0.000 0.427 34 G N 1.226 109.792 108.800 -0.389 0.000 2.746 34 G HA2 0.661 4.622 3.960 0.000 0.000 0.297 34 G HA3 0.661 4.622 3.960 0.000 0.000 0.297 34 G C -1.768 172.815 174.900 -0.528 0.000 1.426 34 G CA -0.336 44.593 45.100 -0.285 0.000 0.989 34 G HN 0.216 nan 8.290 nan 0.000 0.520 35 F N 0.621 120.480 119.950 -0.151 0.000 2.469 35 F HA 0.575 5.102 4.527 0.001 0.000 0.332 35 F C 0.612 176.369 175.800 -0.073 0.000 1.103 35 F CA -0.575 57.325 58.000 -0.166 0.000 0.979 35 F CB 2.920 41.725 39.000 -0.325 0.000 1.137 35 F HN 0.223 nan 8.300 nan 0.000 0.463 36 T N 4.738 119.378 114.554 0.144 0.000 2.874 36 T HA 0.326 4.676 4.350 0.000 0.000 0.321 36 T C -0.788 173.941 174.700 0.049 0.000 1.075 36 T CA -0.398 61.739 62.100 0.062 0.000 0.966 36 T CB 0.481 69.359 68.868 0.018 0.000 1.001 36 T HN 0.322 nan 8.240 nan 0.000 0.476 37 L N 3.863 125.143 121.223 0.095 0.000 2.281 37 L HA 0.366 4.706 4.340 0.000 0.000 0.285 37 L C 1.205 178.183 176.870 0.180 0.000 1.074 37 L CA 0.390 55.329 54.840 0.165 0.000 0.817 37 L CB 0.963 43.114 42.059 0.154 0.000 1.168 37 L HN 0.645 nan 8.230 nan 0.000 0.434 38 Q N 1.928 121.752 119.800 0.040 0.000 2.324 38 Q HA 0.130 4.471 4.340 0.000 0.000 0.207 38 Q C -0.575 175.250 176.000 -0.292 0.000 0.928 38 Q CA 0.444 56.165 55.803 -0.137 0.000 0.890 38 Q CB 0.653 29.227 28.738 -0.273 0.000 1.001 38 Q HN 0.785 nan 8.270 nan 0.000 0.517 39 D N -0.997 119.347 120.400 -0.095 0.000 2.836 39 D HA 0.265 4.905 4.640 0.000 0.000 0.215 39 D C -1.559 174.829 176.300 0.147 0.000 1.255 39 D CA -0.402 53.521 54.000 -0.128 0.000 0.822 39 D CB 1.456 42.186 40.800 -0.116 0.000 1.656 39 D HN 0.074 nan 8.370 nan 0.000 0.511 40 I N 3.886 124.618 120.570 0.270 0.000 2.291 40 I HA 0.147 4.317 4.170 0.000 0.000 0.290 40 I C 1.389 177.633 176.117 0.213 0.000 1.050 40 I CA -0.497 60.892 61.300 0.148 0.000 1.245 40 I CB 1.447 39.431 38.000 -0.026 0.000 1.405 40 I HN 0.272 nan 8.210 nan 0.000 0.478 41 V N 5.098 125.088 119.914 0.127 0.000 2.446 41 V HA -0.013 4.108 4.120 0.000 0.000 0.244 41 V C 0.790 176.997 176.094 0.189 0.000 1.039 41 V CA 1.229 63.611 62.300 0.136 0.000 1.045 41 V CB -0.362 31.499 31.823 0.064 0.000 0.681 41 V HN 0.688 nan 8.190 nan 0.000 0.459 42 K N -0.367 120.110 120.400 0.129 0.000 2.525 42 K HA 0.663 4.983 4.320 0.000 0.000 0.254 42 K C -1.620 174.989 176.600 0.015 0.000 0.934 42 K CA -0.321 56.043 56.287 0.129 0.000 0.802 42 K CB 2.206 34.750 32.500 0.073 0.000 1.295 42 K HN 0.156 nan 8.250 nan 0.000 0.433 43 A N 2.902 125.750 122.820 0.046 0.000 2.335 43 A HA 0.364 4.684 4.320 0.000 0.000 0.304 43 A C -1.536 176.069 177.584 0.034 0.000 1.118 43 A CA -0.598 51.416 52.037 -0.039 0.000 0.757 43 A CB 1.238 20.171 19.000 -0.112 0.000 1.188 43 A HN 0.676 nan 8.150 nan 0.000 0.460 44 D N 2.498 122.894 120.400 -0.008 0.000 2.460 44 D HA 0.262 4.903 4.640 0.000 0.000 0.232 44 D C 1.194 177.491 176.300 -0.007 0.000 1.079 44 D CA 0.276 54.279 54.000 0.004 0.000 0.864 44 D CB 1.287 42.082 40.800 -0.008 0.000 1.048 44 D HN 0.424 nan 8.370 nan 0.000 0.523 45 S N 1.411 117.118 115.700 0.012 0.000 2.561 45 S HA -0.124 4.347 4.470 0.000 0.000 0.225 45 S C 1.695 176.293 174.600 -0.003 0.000 0.977 45 S CA 0.764 58.965 58.200 0.003 0.000 0.926 45 S CB -0.134 63.075 63.200 0.015 0.000 0.769 45 S HN 0.337 nan 8.310 nan 0.000 0.533 46 S N 1.530 117.230 115.700 -0.000 0.000 2.470 46 S HA -0.026 4.444 4.470 0.000 0.000 0.225 46 S C 1.661 176.255 174.600 -0.010 0.000 1.006 46 S CA 0.894 59.093 58.200 -0.003 0.000 0.934 46 S CB -0.713 62.488 63.200 0.002 0.000 0.778 46 S HN 0.760 nan 8.310 nan 0.000 0.517 47 T N -2.611 111.932 114.554 -0.017 0.000 3.016 47 T HA 0.293 4.643 4.350 0.000 0.000 0.271 47 T C 0.059 174.735 174.700 -0.041 0.000 0.968 47 T CA -0.188 61.897 62.100 -0.024 0.000 0.891 47 T CB -0.406 68.448 68.868 -0.023 0.000 1.149 47 T HN 0.205 nan 8.240 nan 0.000 0.524 48 N N 2.200 120.871 118.700 -0.048 0.000 2.714 48 N HA -0.126 4.614 4.740 0.000 0.000 0.253 48 N C -0.988 174.446 175.510 -0.127 0.000 1.024 48 N CA 0.855 53.860 53.050 -0.076 0.000 0.726 48 N CB -1.279 37.172 38.487 -0.061 0.000 0.908 48 N HN 0.768 nan 8.380 nan 0.000 0.542 49 E N -0.676 119.444 120.200 -0.133 0.000 2.222 49 E HA 0.661 5.011 4.350 0.000 0.000 0.267 49 E C -0.543 175.923 176.600 -0.224 0.000 0.884 49 E CA -0.872 55.413 56.400 -0.190 0.000 0.764 49 E CB 2.316 31.955 29.700 -0.101 0.000 1.169 49 E HN -0.033 nan 8.360 nan 0.000 0.413 50 V N 2.253 121.934 119.914 -0.389 0.000 2.769 50 V HA 0.313 4.433 4.120 0.000 0.000 0.312 50 V C -1.057 174.978 176.094 -0.099 0.000 1.061 50 V CA -0.917 61.203 62.300 -0.300 0.000 0.931 50 V CB 2.209 33.775 31.823 -0.429 0.000 1.010 50 V HN 0.639 nan 8.190 nan 0.000 0.433 51 D N 3.829 124.225 120.400 -0.005 0.000 2.344 51 D HA 0.617 5.257 4.640 0.000 0.000 0.239 51 D C -0.608 175.759 176.300 0.112 0.000 1.064 51 D CA -0.047 54.005 54.000 0.088 0.000 0.829 51 D CB 1.645 42.474 40.800 0.048 0.000 1.129 51 D HN 0.283 nan 8.370 nan 0.000 0.506 52 L N 1.282 122.621 121.223 0.193 0.000 2.334 52 L HA 0.653 4.993 4.340 0.000 0.000 0.273 52 L C -0.390 176.539 176.870 0.099 0.000 1.013 52 L CA -1.226 53.728 54.840 0.190 0.000 0.816 52 L CB 1.897 44.141 42.059 0.308 0.000 1.278 52 L HN -0.021 nan 8.230 nan 0.000 0.431 53 V N 2.476 122.426 119.914 0.060 0.000 2.448 53 V HA 0.541 4.661 4.120 0.000 0.000 0.295 53 V C -0.998 175.089 176.094 -0.012 0.000 1.025 53 V CA -0.541 61.709 62.300 -0.084 0.000 0.859 53 V CB 1.358 33.133 31.823 -0.079 0.000 0.988 53 V HN 0.687 nan 8.190 nan 0.000 0.431 54 Y N 2.353 122.678 120.300 0.041 0.000 2.670 54 Y HA 0.713 5.263 4.550 0.000 0.000 0.334 54 Y C -1.480 174.517 175.900 0.161 0.000 1.185 54 Y CA -2.023 56.090 58.100 0.022 0.000 1.053 54 Y CB 1.257 39.783 38.460 0.109 0.000 1.298 54 Y HN 0.491 nan 8.280 nan 0.000 0.459 55 Y N 0.876 121.311 120.300 0.225 0.000 2.328 55 Y HA 0.359 4.910 4.550 0.001 0.000 0.337 55 Y C 0.001 175.960 175.900 0.097 0.000 1.008 55 Y CA -1.000 57.150 58.100 0.083 0.000 1.129 55 Y CB 1.772 40.233 38.460 0.001 0.000 1.185 55 Y HN 0.644 nan 8.280 nan 0.000 0.476 56 E N 4.607 124.886 120.200 0.132 0.000 2.073 56 E HA 0.060 4.411 4.350 0.000 0.000 0.269 56 E C -0.880 175.542 176.600 -0.296 0.000 0.917 56 E CA -0.579 55.662 56.400 -0.265 0.000 0.757 56 E CB 0.911 30.480 29.700 -0.219 0.000 1.111 56 E HN 0.629 nan 8.360 nan 0.000 0.410 57 Q N 4.033 123.645 119.800 -0.313 0.000 2.296 57 Q HA 0.095 4.435 4.340 0.000 0.000 0.262 57 Q C -0.984 174.917 176.000 -0.165 0.000 0.981 57 Q CA 0.105 55.790 55.803 -0.196 0.000 0.905 57 Q CB 0.862 29.517 28.738 -0.138 0.000 1.186 57 Q HN 0.587 nan 8.270 nan 0.000 0.399 58 Q N 3.335 123.120 119.800 -0.025 0.000 2.340 58 Q HA 0.501 4.841 4.340 0.000 0.000 0.268 58 Q C -1.018 175.127 176.000 0.242 0.000 1.031 58 Q CA -0.767 55.137 55.803 0.168 0.000 0.804 58 Q CB 2.461 31.421 28.738 0.370 0.000 1.286 58 Q HN 0.377 nan 8.270 nan 0.000 0.448 59 R N 2.831 123.488 120.500 0.263 0.000 2.621 59 R HA 0.527 4.867 4.340 0.000 0.000 0.284 59 R C -2.109 174.395 176.300 0.339 0.000 0.998 59 R CA -0.340 55.830 56.100 0.117 0.000 0.895 59 R CB 1.405 31.698 30.300 -0.012 0.000 1.195 59 R HN 0.825 nan 8.270 nan 0.000 0.450 60 W N 2.410 123.736 121.300 0.043 0.000 3.018 60 W HA 0.616 5.277 4.660 0.000 0.000 0.352 60 W C -1.602 174.918 176.519 0.001 0.000 1.230 60 W CA -0.980 56.392 57.345 0.044 0.000 1.162 60 W CB 1.025 30.559 29.460 0.123 0.000 1.483 60 W HN 0.496 nan 8.180 nan 0.000 0.584 61 K N 1.626 122.113 120.400 0.145 0.000 2.482 61 K HA 0.639 4.959 4.320 0.000 0.000 0.251 61 K C -1.899 174.714 176.600 0.022 0.000 0.936 61 K CA -0.639 55.633 56.287 -0.026 0.000 0.791 61 K CB 1.677 34.140 32.500 -0.061 0.000 1.213 61 K HN 0.736 nan 8.250 nan 0.000 0.428 62 L N 4.160 125.353 121.223 -0.050 0.000 2.356 62 L HA 0.332 4.672 4.340 0.000 0.000 0.277 62 L C 0.812 177.627 176.870 -0.092 0.000 0.996 62 L CA -1.059 53.711 54.840 -0.116 0.000 0.822 62 L CB 1.679 43.602 42.059 -0.225 0.000 1.256 62 L HN 0.727 nan 8.230 nan 0.000 0.413 63 N N 0.856 119.511 118.700 -0.075 0.000 2.137 63 N HA -0.180 4.561 4.740 0.000 0.000 0.190 63 N C 1.763 177.264 175.510 -0.015 0.000 1.017 63 N CA 1.719 54.746 53.050 -0.038 0.000 0.859 63 N CB -0.062 38.415 38.487 -0.018 0.000 1.002 63 N HN 0.730 nan 8.380 nan 0.000 0.428 64 S N -0.177 115.505 115.700 -0.030 0.000 2.507 64 S HA 0.035 4.506 4.470 0.000 0.000 0.235 64 S C 1.578 176.213 174.600 0.058 0.000 0.988 64 S CA 0.410 58.621 58.200 0.018 0.000 0.944 64 S CB -0.232 62.980 63.200 0.020 0.000 0.762 64 S HN 0.261 nan 8.310 nan 0.000 0.526 65 L N 0.365 121.618 121.223 0.050 0.000 2.728 65 L HA 0.410 4.750 4.340 0.000 0.000 0.238 65 L C 0.360 177.343 176.870 0.188 0.000 1.143 65 L CA -0.199 54.724 54.840 0.138 0.000 0.937 65 L CB -0.101 42.027 42.059 0.115 0.000 1.225 65 L HN 0.257 nan 8.230 nan 0.000 0.507 66 M N 0.471 120.127 119.600 0.093 0.000 2.233 66 M HA 0.235 4.715 4.480 0.000 0.000 0.350 66 M C -0.751 175.688 176.300 0.233 0.000 1.176 66 M CA 0.114 55.431 55.300 0.029 0.000 1.150 66 M CB 0.650 33.233 32.600 -0.030 0.000 1.530 66 M HN 0.127 nan 8.290 nan 0.000 0.459 67 W N 1.204 122.542 121.300 0.062 0.000 3.118 67 W HA 0.522 5.182 4.660 0.001 0.000 0.328 67 W C -1.774 174.847 176.519 0.169 0.000 1.239 67 W CA -1.034 56.375 57.345 0.106 0.000 1.176 67 W CB 0.527 29.998 29.460 0.017 0.000 1.433 67 W HN 0.416 nan 8.180 nan 0.000 0.562 68 D N 2.778 123.410 120.400 0.386 0.000 2.316 68 D HA 0.309 4.950 4.640 0.000 0.000 0.245 68 D C -1.435 175.123 176.300 0.430 0.000 1.171 68 D CA -2.411 51.738 54.000 0.249 0.000 0.856 68 D CB 1.904 42.810 40.800 0.178 0.000 1.090 68 D HN 0.068 nan 8.370 nan 0.000 0.476 69 P HA -0.133 nan 4.420 nan 0.000 0.216 69 P C 0.896 178.328 177.300 0.220 0.000 1.150 69 P CA 0.836 64.107 63.100 0.286 0.000 0.843 69 P CB 0.286 31.958 31.700 -0.046 0.000 0.787 70 N N -0.365 118.401 118.700 0.111 0.000 2.364 70 N HA -0.147 4.593 4.740 0.000 0.000 0.183 70 N C 1.426 176.953 175.510 0.028 0.000 1.022 70 N CA 1.011 54.093 53.050 0.054 0.000 0.883 70 N CB -0.448 38.051 38.487 0.020 0.000 0.965 70 N HN 0.400 nan 8.380 nan 0.000 0.438 71 E N -0.940 119.286 120.200 0.045 0.000 2.371 71 E HA -0.051 4.299 4.350 0.000 0.000 0.194 71 E C -0.121 176.227 176.600 -0.419 0.000 1.012 71 E CA 0.519 56.810 56.400 -0.182 0.000 0.860 71 E CB 0.146 29.713 29.700 -0.223 0.000 0.811 71 E HN 0.452 nan 8.360 nan 0.000 0.502 72 Y N -0.275 120.056 120.300 0.050 0.000 2.577 72 Y HA 0.308 4.859 4.550 0.000 0.000 0.307 72 Y C 0.795 176.704 175.900 0.015 0.000 0.940 72 Y CA -0.401 57.697 58.100 -0.003 0.000 1.132 72 Y CB 1.202 39.609 38.460 -0.087 0.000 1.184 72 Y HN -0.009 nan 8.280 nan 0.000 0.611 73 G N 1.583 110.439 108.800 0.094 0.000 2.341 73 G HA2 -0.386 3.574 3.960 0.000 0.000 0.292 73 G HA3 -0.386 3.574 3.960 0.000 0.000 0.292 73 G C 0.438 175.391 174.900 0.087 0.000 1.021 73 G CA 0.713 45.852 45.100 0.066 0.000 0.905 73 G HN 0.768 nan 8.290 nan 0.000 0.508 74 N N -2.101 116.666 118.700 0.111 0.000 2.741 74 N HA -0.183 4.558 4.740 0.000 0.000 0.250 74 N C 0.585 176.173 175.510 0.131 0.000 1.115 74 N CA 1.328 54.434 53.050 0.093 0.000 0.724 74 N CB -1.012 37.499 38.487 0.040 0.000 1.090 74 N HN 0.698 nan 8.380 nan 0.000 0.558 75 I N 1.494 122.190 120.570 0.211 0.000 2.587 75 I HA -0.040 4.130 4.170 0.000 0.000 0.284 75 I C 1.904 178.293 176.117 0.454 0.000 1.134 75 I CA 0.687 62.148 61.300 0.268 0.000 1.410 75 I CB 0.755 38.871 38.000 0.194 0.000 1.392 75 I HN 0.172 nan 8.210 nan 0.000 0.545 76 T N 0.260 115.015 114.554 0.335 0.000 2.971 76 T HA 0.229 4.580 4.350 0.000 0.000 0.252 76 T C -0.107 174.836 174.700 0.405 0.000 1.022 76 T CA -0.188 62.059 62.100 0.245 0.000 0.980 76 T CB -0.143 68.751 68.868 0.044 0.000 1.044 76 T HN 0.732 nan 8.240 nan 0.000 0.501 77 D N 0.470 121.149 120.400 0.465 0.000 2.622 77 D HA 0.569 5.209 4.640 0.000 0.000 0.255 77 D C -0.975 175.557 176.300 0.386 0.000 1.246 77 D CA -1.138 53.083 54.000 0.369 0.000 0.795 77 D CB 0.990 41.868 40.800 0.129 0.000 1.369 77 D HN 0.286 nan 8.370 nan 0.000 0.425 78 F N -2.372 117.693 119.950 0.191 0.000 2.686 78 F HA 0.811 5.339 4.527 0.001 0.000 0.311 78 F C -1.226 174.621 175.800 0.078 0.000 1.128 78 F CA -1.329 56.720 58.000 0.082 0.000 0.946 78 F CB 1.373 40.369 39.000 -0.006 0.000 1.336 78 F HN 0.182 nan 8.300 nan 0.000 0.457 79 R N 0.695 121.358 120.500 0.272 0.000 2.474 79 R HA 0.759 5.100 4.340 0.000 0.000 0.295 79 R C -0.884 175.597 176.300 0.302 0.000 0.980 79 R CA -0.588 55.612 56.100 0.167 0.000 0.934 79 R CB 1.720 32.088 30.300 0.113 0.000 1.101 79 R HN 0.900 nan 8.270 nan 0.000 0.469 80 T N 0.280 114.960 114.554 0.211 0.000 2.923 80 T HA 0.254 4.604 4.350 0.000 0.000 0.311 80 T C -0.903 173.842 174.700 0.075 0.000 1.183 80 T CA -0.551 61.680 62.100 0.219 0.000 1.020 80 T CB 1.181 70.308 68.868 0.432 0.000 1.165 80 T HN 0.516 nan 8.240 nan 0.000 0.482 81 S N 2.359 118.076 115.700 0.028 0.000 2.563 81 S HA 0.258 4.728 4.470 0.000 0.000 0.294 81 S C 1.694 176.241 174.600 -0.088 0.000 1.279 81 S CA 0.298 58.483 58.200 -0.025 0.000 1.069 81 S CB 0.131 63.308 63.200 -0.038 0.000 0.828 81 S HN 0.905 nan 8.310 nan 0.000 0.497 82 A N 4.946 127.682 122.820 -0.140 0.000 2.070 82 A HA 0.099 4.419 4.320 0.000 0.000 0.220 82 A C 2.310 179.770 177.584 -0.207 0.000 1.159 82 A CA 1.646 53.509 52.037 -0.290 0.000 0.656 82 A CB -1.088 17.555 19.000 -0.595 0.000 0.800 82 A HN 1.261 nan 8.150 nan 0.000 0.453 83 A N -0.172 122.564 122.820 -0.139 0.000 2.067 83 A HA -0.105 4.215 4.320 0.000 0.000 0.219 83 A C 1.510 179.014 177.584 -0.133 0.000 1.158 83 A CA 1.552 53.521 52.037 -0.112 0.000 0.661 83 A CB -0.345 18.608 19.000 -0.078 0.000 0.801 83 A HN 0.427 nan 8.150 nan 0.000 0.452 84 D N -0.306 119.979 120.400 -0.191 0.000 2.347 84 D HA 0.101 4.742 4.640 0.000 0.000 0.215 84 D C 0.830 176.911 176.300 -0.365 0.000 0.976 84 D CA 0.876 54.661 54.000 -0.359 0.000 0.884 84 D CB -0.019 40.461 40.800 -0.534 0.000 0.915 84 D HN 0.735 nan 8.370 nan 0.000 0.526 85 I N -4.818 115.671 120.570 -0.136 0.000 3.042 85 I HA 0.477 4.647 4.170 0.000 0.000 0.310 85 I C -0.768 175.454 176.117 0.175 0.000 1.117 85 I CA -1.546 59.798 61.300 0.074 0.000 1.003 85 I CB 1.712 39.822 38.000 0.183 0.000 1.228 85 I HN -0.248 nan 8.210 nan 0.000 0.443 86 W N 3.699 125.100 121.300 0.169 0.000 2.216 86 W HA 0.525 5.185 4.660 0.000 0.000 0.326 86 W C -0.312 176.261 176.519 0.090 0.000 1.319 86 W CA 0.651 58.087 57.345 0.153 0.000 1.213 86 W CB 0.915 30.566 29.460 0.318 0.000 1.171 86 W HN 0.767 nan 8.180 nan 0.000 0.557 87 T N 4.784 118.771 114.554 -0.945 0.000 2.906 87 T HA 0.572 4.922 4.350 0.000 0.000 0.295 87 T C -2.621 170.970 174.700 -1.848 0.000 1.061 87 T CA -2.204 59.198 62.100 -1.163 0.000 1.000 87 T CB 1.707 70.237 68.868 -0.563 0.000 1.103 87 T HN 0.329 nan 8.240 nan 0.000 0.486 88 P HA 0.220 nan 4.420 nan 0.000 0.275 88 P C -0.276 176.804 177.300 -0.367 0.000 1.228 88 P CA -0.204 62.341 63.100 -0.925 0.000 0.786 88 P CB 0.574 31.980 31.700 -0.489 0.000 0.927 89 D N 2.535 122.887 120.400 -0.080 0.000 3.038 89 D HA 0.039 4.679 4.640 0.000 0.000 0.243 89 D C 0.169 176.577 176.300 0.179 0.000 1.245 89 D CA -0.251 53.795 54.000 0.077 0.000 0.871 89 D CB -0.541 40.378 40.800 0.198 0.000 1.089 89 D HN 0.080 nan 8.370 nan 0.000 0.464 90 I N 1.267 121.917 120.570 0.133 0.000 2.517 90 I HA 0.111 4.282 4.170 0.000 0.000 0.285 90 I C 0.523 176.790 176.117 0.250 0.000 1.106 90 I CA 0.209 61.630 61.300 0.202 0.000 1.402 90 I CB 0.208 38.300 38.000 0.154 0.000 1.399 90 I HN -0.012 nan 8.210 nan 0.000 0.535 91 T N 5.094 119.826 114.554 0.298 0.000 2.893 91 T HA 0.619 4.970 4.350 0.000 0.000 0.293 91 T C 0.018 174.797 174.700 0.132 0.000 1.027 91 T CA -0.599 61.661 62.100 0.266 0.000 0.988 91 T CB 2.054 71.130 68.868 0.346 0.000 1.043 91 T HN 0.689 nan 8.240 nan 0.000 0.461 92 A N 1.532 124.344 122.820 -0.014 0.000 2.440 92 A HA 0.462 4.782 4.320 0.000 0.000 0.251 92 A C 0.085 177.666 177.584 -0.004 0.000 1.089 92 A CA -0.104 51.663 52.037 -0.450 0.000 0.779 92 A CB -0.039 18.664 19.000 -0.495 0.000 1.022 92 A HN 0.897 nan 8.150 nan 0.000 0.492 93 Y N 1.193 121.409 120.300 -0.140 0.000 2.523 93 Y HA 0.071 4.621 4.550 0.000 0.000 0.279 93 Y C 1.756 177.687 175.900 0.052 0.000 1.139 93 Y CA 0.604 58.747 58.100 0.071 0.000 1.296 93 Y CB 0.019 38.514 38.460 0.057 0.000 1.045 93 Y HN 0.721 nan 8.280 nan 0.000 0.538 94 S N -1.511 114.267 115.700 0.130 0.000 2.902 94 S HA 0.217 4.687 4.470 0.000 0.000 0.250 94 S C 0.216 174.893 174.600 0.128 0.000 1.046 94 S CA -0.480 57.795 58.200 0.126 0.000 1.069 94 S CB -0.576 62.706 63.200 0.136 0.000 0.967 94 S HN 0.138 nan 8.310 nan 0.000 0.530 95 S N 1.435 117.187 115.700 0.088 0.000 2.584 95 S HA 0.381 4.851 4.470 0.000 0.000 0.270 95 S C 0.993 175.636 174.600 0.073 0.000 1.346 95 S CA 0.398 58.658 58.200 0.100 0.000 1.018 95 S CB 0.825 64.061 63.200 0.059 0.000 0.899 95 S HN 0.687 nan 8.310 nan 0.000 0.542 96 T N -1.687 112.906 114.554 0.065 0.000 3.004 96 T HA 0.381 4.731 4.350 0.000 0.000 0.266 96 T C 0.338 175.049 174.700 0.019 0.000 0.986 96 T CA -0.566 61.552 62.100 0.031 0.000 0.902 96 T CB -0.119 68.759 68.868 0.015 0.000 1.118 96 T HN 0.695 nan 8.240 nan 0.000 0.522 97 R N 1.060 121.576 120.500 0.027 0.000 2.740 97 R HA 0.560 4.900 4.340 0.000 0.000 0.273 97 R C -3.218 173.090 176.300 0.013 0.000 0.998 97 R CA -2.107 54.002 56.100 0.015 0.000 0.900 97 R CB 0.976 31.288 30.300 0.020 0.000 1.223 97 R HN 0.032 nan 8.270 nan 0.000 0.466 98 P HA 0.010 nan 4.420 nan 0.000 0.266 98 P C -0.306 177.002 177.300 0.013 0.000 1.195 98 P CA -0.278 62.818 63.100 -0.006 0.000 0.768 98 P CB 0.462 32.153 31.700 -0.016 0.000 0.838 99 V N 3.724 123.653 119.914 0.025 0.000 2.763 99 V HA -0.058 4.062 4.120 0.000 0.000 0.306 99 V C 0.726 176.828 176.094 0.012 0.000 1.059 99 V CA 0.508 62.831 62.300 0.038 0.000 1.138 99 V CB -0.085 31.782 31.823 0.073 0.000 0.940 99 V HN 0.512 nan 8.190 nan 0.000 0.489 100 Q N 2.648 122.446 119.800 -0.004 0.000 2.307 100 Q HA 0.499 4.839 4.340 0.000 0.000 0.262 100 Q C -1.012 174.969 176.000 -0.032 0.000 0.961 100 Q CA -0.619 55.174 55.803 -0.015 0.000 0.882 100 Q CB 2.207 30.934 28.738 -0.019 0.000 1.264 100 Q HN 0.589 nan 8.270 nan 0.000 0.446 101 V N 4.721 124.623 119.914 -0.021 0.000 2.432 101 V HA 0.135 4.255 4.120 0.000 0.000 0.275 101 V C 0.695 176.768 176.094 -0.034 0.000 1.043 101 V CA 0.026 62.310 62.300 -0.027 0.000 0.925 101 V CB 1.012 32.836 31.823 0.001 0.000 0.985 101 V HN 0.792 nan 8.190 nan 0.000 0.466 102 L N 3.721 124.913 121.223 -0.052 0.000 2.693 102 L HA 0.254 4.594 4.340 0.000 0.000 0.235 102 L C 0.770 177.607 176.870 -0.055 0.000 1.127 102 L CA 0.192 55.003 54.840 -0.048 0.000 0.914 102 L CB 0.479 42.511 42.059 -0.046 0.000 1.193 102 L HN 0.771 nan 8.230 nan 0.000 0.502 103 S N -1.347 114.313 115.700 -0.067 0.000 2.599 103 S HA 0.696 5.167 4.470 0.000 0.000 0.294 103 S C -2.851 171.731 174.600 -0.030 0.000 1.094 103 S CA -1.568 56.585 58.200 -0.078 0.000 0.931 103 S CB 1.700 64.808 63.200 -0.154 0.000 1.093 103 S HN -0.236 nan 8.310 nan 0.000 0.488 104 P HA 0.157 nan 4.420 nan 0.000 0.268 104 P C -0.788 176.572 177.300 0.100 0.000 1.205 104 P CA -0.111 63.006 63.100 0.029 0.000 0.771 104 P CB 0.114 31.826 31.700 0.019 0.000 0.858 105 Q N 2.672 122.547 119.800 0.125 0.000 3.026 105 Q HA 0.304 4.644 4.340 0.000 0.000 0.258 105 Q C -0.179 175.912 176.000 0.152 0.000 1.388 105 Q CA 0.236 56.170 55.803 0.218 0.000 1.000 105 Q CB -0.452 28.360 28.738 0.125 0.000 1.634 105 Q HN 0.471 nan 8.270 nan 0.000 0.571 106 I N 0.334 121.044 120.570 0.234 0.000 2.619 106 I HA 0.622 4.792 4.170 0.000 0.000 0.292 106 I C -0.615 175.627 176.117 0.209 0.000 1.100 106 I CA -0.967 60.413 61.300 0.132 0.000 1.043 106 I CB 2.085 40.138 38.000 0.088 0.000 1.239 106 I HN 0.277 nan 8.210 nan 0.000 0.420 107 A N 5.111 127.987 122.820 0.094 0.000 2.350 107 A HA 0.919 5.240 4.320 0.000 0.000 0.318 107 A C -1.032 176.544 177.584 -0.014 0.000 1.132 107 A CA -0.627 51.460 52.037 0.084 0.000 0.811 107 A CB 1.771 20.747 19.000 -0.040 0.000 1.313 107 A HN 0.401 nan 8.150 nan 0.000 0.454 108 V N 0.952 120.818 119.914 -0.080 0.000 2.417 108 V HA 0.481 4.601 4.120 0.000 0.000 0.291 108 V C -0.524 175.403 176.094 -0.279 0.000 1.024 108 V CA -0.474 61.734 62.300 -0.153 0.000 0.861 108 V CB 1.334 33.096 31.823 -0.102 0.000 0.985 108 V HN 0.614 nan 8.190 nan 0.000 0.436 109 V N 3.896 123.534 119.914 -0.460 0.000 2.459 109 V HA 0.546 4.666 4.120 0.000 0.000 0.295 109 V C 0.283 176.185 176.094 -0.320 0.000 1.029 109 V CA -0.256 61.749 62.300 -0.493 0.000 0.874 109 V CB 1.962 33.320 31.823 -0.775 0.000 0.985 109 V HN 0.943 nan 8.190 nan 0.000 0.438 110 T N 2.199 116.603 114.554 -0.251 0.000 2.918 110 T HA 0.309 4.660 4.350 0.000 0.000 0.286 110 T C 1.112 175.417 174.700 -0.658 0.000 1.026 110 T CA -0.119 61.819 62.100 -0.270 0.000 1.031 110 T CB 1.197 69.906 68.868 -0.266 0.000 1.046 110 T HN 0.988 nan 8.240 nan 0.000 0.479 111 H N 0.656 119.078 119.070 -1.080 0.000 2.489 111 H HA -0.085 4.471 4.556 0.000 0.000 0.295 111 H C 1.397 176.174 175.328 -0.918 0.000 1.082 111 H CA 1.748 56.656 56.048 -1.899 0.000 1.295 111 H CB -0.111 28.677 29.762 -1.624 0.000 1.380 111 H HN 0.544 nan 8.280 nan 0.000 0.548 112 D N -0.031 119.718 120.400 -1.086 0.000 2.363 112 D HA 0.037 4.677 4.640 0.000 0.000 0.226 112 D C 1.660 177.732 176.300 -0.380 0.000 1.020 112 D CA 0.632 54.245 54.000 -0.645 0.000 0.892 112 D CB -0.471 39.978 40.800 -0.584 0.000 0.900 112 D HN 0.690 nan 8.370 nan 0.000 0.531 113 G N 0.239 108.821 108.800 -0.363 0.000 2.157 113 G HA2 -0.265 3.695 3.960 0.000 0.000 0.239 113 G HA3 -0.265 3.695 3.960 0.000 0.000 0.239 113 G C 0.288 175.053 174.900 -0.225 0.000 0.982 113 G CA 0.341 45.320 45.100 -0.201 0.000 0.650 113 G HN 0.813 nan 8.290 nan 0.000 0.527 114 S N -0.704 114.820 115.700 -0.293 0.000 2.586 114 S HA 0.759 5.229 4.470 0.000 0.000 0.274 114 S C -0.046 174.312 174.600 -0.403 0.000 1.281 114 S CA -0.212 57.797 58.200 -0.318 0.000 1.035 114 S CB 2.675 65.711 63.200 -0.274 0.000 0.962 114 S HN 1.093 nan 8.310 nan 0.000 0.512 115 V N 3.392 122.932 119.914 -0.623 0.000 2.604 115 V HA 0.595 4.715 4.120 0.000 0.000 0.305 115 V C -0.470 175.179 176.094 -0.741 0.000 1.043 115 V CA -0.708 61.132 62.300 -0.767 0.000 0.888 115 V CB 1.567 32.662 31.823 -1.212 0.000 0.995 115 V HN 1.009 nan 8.190 nan 0.000 0.429 116 M N 5.807 125.150 119.600 -0.428 0.000 2.181 116 M HA 0.708 5.189 4.480 0.000 0.000 0.323 116 M C -1.817 174.454 176.300 -0.048 0.000 1.004 116 M CA -0.371 54.791 55.300 -0.230 0.000 0.941 116 M CB 1.395 33.905 32.600 -0.150 0.000 1.579 116 M HN 0.575 nan 8.290 nan 0.000 0.427 117 F N 6.745 126.616 119.950 -0.132 0.000 2.557 117 F HA 0.671 5.199 4.527 0.001 0.000 0.316 117 F C -1.690 174.110 175.800 -0.000 0.000 1.141 117 F CA -1.296 56.695 58.000 -0.015 0.000 0.922 117 F CB 1.321 40.413 39.000 0.153 0.000 1.194 117 F HN 0.552 nan 8.300 nan 0.000 0.443 118 I N 8.326 128.616 120.570 -0.467 0.000 2.750 118 I HA 0.238 4.408 4.170 0.000 0.000 0.279 118 I C -2.441 173.340 176.117 -0.560 0.000 1.206 118 I CA -1.645 59.400 61.300 -0.426 0.000 1.101 118 I CB 0.974 38.830 38.000 -0.239 0.000 1.431 118 I HN 0.316 nan 8.210 nan 0.000 0.551 119 P HA 0.178 nan 4.420 nan 0.000 0.276 119 P C -0.202 176.964 177.300 -0.224 0.000 1.243 119 P CA -0.030 62.770 63.100 -0.501 0.000 0.768 119 P CB 1.327 32.746 31.700 -0.469 0.000 0.856 120 A N 4.513 127.225 122.820 -0.179 0.000 2.363 120 A HA 0.377 4.697 4.320 0.000 0.000 0.270 120 A C 0.089 177.600 177.584 -0.122 0.000 1.121 120 A CA -0.190 51.815 52.037 -0.053 0.000 0.800 120 A CB 0.228 19.206 19.000 -0.037 0.000 1.052 120 A HN 0.594 nan 8.150 nan 0.000 0.493 121 Q N 0.598 120.237 119.800 -0.269 0.000 2.389 121 Q HA 0.470 4.810 4.340 0.000 0.000 0.277 121 Q C -0.782 174.957 176.000 -0.435 0.000 1.082 121 Q CA -0.761 54.838 55.803 -0.340 0.000 0.810 121 Q CB 2.897 31.422 28.738 -0.354 0.000 1.374 121 Q HN 0.784 nan 8.270 nan 0.000 0.422 122 R N 2.022 122.390 120.500 -0.220 0.000 2.295 122 R HA 0.524 4.865 4.340 0.000 0.000 0.324 122 R C -1.645 174.625 176.300 -0.050 0.000 0.968 122 R CA -0.576 55.439 56.100 -0.143 0.000 0.837 122 R CB 0.735 30.995 30.300 -0.066 0.000 1.133 122 R HN 0.531 nan 8.270 nan 0.000 0.450 123 L N 2.943 124.188 121.223 0.036 0.000 2.356 123 L HA 0.453 4.793 4.340 0.000 0.000 0.277 123 L C -1.178 175.824 176.870 0.221 0.000 0.996 123 L CA 0.004 54.946 54.840 0.170 0.000 0.822 123 L CB 2.346 44.612 42.059 0.345 0.000 1.256 123 L HN 0.529 nan 8.230 nan 0.000 0.413 124 S N 5.387 121.194 115.700 0.178 0.000 2.457 124 S HA 0.748 5.218 4.470 0.000 0.000 0.289 124 S C -0.738 174.008 174.600 0.243 0.000 1.163 124 S CA -0.335 57.965 58.200 0.167 0.000 1.078 124 S CB 0.370 63.610 63.200 0.067 0.000 0.987 124 S HN 0.523 nan 8.310 nan 0.000 0.482 125 F N 0.078 120.028 119.950 0.001 0.000 2.664 125 F HA 0.671 5.198 4.527 0.000 0.000 0.317 125 F C -0.792 175.002 175.800 -0.010 0.000 1.108 125 F CA -1.656 56.337 58.000 -0.012 0.000 0.957 125 F CB 1.018 39.998 39.000 -0.033 0.000 1.365 125 F HN 0.257 nan 8.300 nan 0.000 0.475 126 M N 3.142 122.686 119.600 -0.093 0.000 2.307 126 M HA 0.335 4.815 4.480 0.000 0.000 0.346 126 M C -0.819 175.279 176.300 -0.337 0.000 1.552 126 M CA 0.109 55.308 55.300 -0.169 0.000 1.116 126 M CB 0.313 32.913 32.600 -0.001 0.000 1.889 126 M HN 0.710 nan 8.290 nan 0.000 0.460 127 c N 3.872 122.239 118.600 -0.388 0.000 2.931 127 c HA 0.356 4.927 4.570 0.000 0.000 0.370 127 c C -1.452 172.542 174.090 -0.160 0.000 1.071 127 c CA -0.923 55.211 56.329 -0.324 0.000 1.266 127 c CB 1.650 43.749 42.510 -0.685 0.000 1.691 127 c HN 0.863 nan 8.230 nan 0.000 0.511 128 D N 6.329 126.689 120.400 -0.067 0.000 2.396 128 D HA 0.421 5.062 4.640 0.000 0.000 0.225 128 D C -1.322 174.960 176.300 -0.030 0.000 1.121 128 D CA -1.830 52.144 54.000 -0.044 0.000 0.853 128 D CB 1.699 42.480 40.800 -0.032 0.000 1.043 128 D HN 0.535 nan 8.370 nan 0.000 0.500 129 P HA 0.027 nan 4.420 nan 0.000 0.249 129 P C -0.009 177.239 177.300 -0.086 0.000 1.241 129 P CA -0.143 62.936 63.100 -0.035 0.000 0.781 129 P CB -0.115 31.605 31.700 0.034 0.000 1.088 130 T N 0.870 115.387 114.554 -0.062 0.000 2.866 130 T HA 0.276 4.626 4.350 0.000 0.000 0.293 130 T C 1.518 176.164 174.700 -0.090 0.000 1.005 130 T CA 1.571 63.637 62.100 -0.057 0.000 1.162 130 T CB -0.187 68.657 68.868 -0.040 0.000 0.968 130 T HN 0.388 nan 8.240 nan 0.000 0.530 131 G N 2.152 110.906 108.800 -0.077 0.000 2.194 131 G HA2 -0.288 3.672 3.960 0.000 0.000 0.236 131 G HA3 -0.288 3.672 3.960 0.000 0.000 0.236 131 G C 1.089 175.917 174.900 -0.119 0.000 0.987 131 G CA 0.162 45.208 45.100 -0.090 0.000 0.635 131 G HN 0.692 nan 8.290 nan 0.000 0.520 132 V N 2.103 121.932 119.914 -0.143 0.000 2.568 132 V HA -0.033 4.087 4.120 0.000 0.000 0.253 132 V C 1.951 178.036 176.094 -0.014 0.000 1.072 132 V CA 2.829 65.042 62.300 -0.145 0.000 1.084 132 V CB -0.159 31.607 31.823 -0.095 0.000 0.676 132 V HN 0.693 nan 8.190 nan 0.000 0.469 133 D N -0.283 120.117 120.400 -0.001 0.000 2.561 133 D HA 0.115 4.755 4.640 0.000 0.000 0.232 133 D C 0.393 176.689 176.300 -0.007 0.000 1.198 133 D CA 0.543 54.550 54.000 0.012 0.000 0.826 133 D CB 0.005 40.816 40.800 0.019 0.000 0.992 133 D HN 0.570 nan 8.370 nan 0.000 0.490 134 S N -1.751 113.935 115.700 -0.023 0.000 2.634 134 S HA 0.300 4.770 4.470 0.000 0.000 0.296 134 S C 0.909 175.493 174.600 -0.027 0.000 1.104 134 S CA -0.800 57.385 58.200 -0.025 0.000 0.920 134 S CB 2.651 65.831 63.200 -0.033 0.000 1.111 134 S HN -0.010 nan 8.310 nan 0.000 0.493 135 E N 0.585 120.773 120.200 -0.021 0.000 2.130 135 E HA -0.240 4.110 4.350 0.000 0.000 0.196 135 E C 1.058 177.642 176.600 -0.026 0.000 0.998 135 E CA 1.965 58.354 56.400 -0.019 0.000 0.806 135 E CB -0.141 29.550 29.700 -0.015 0.000 0.738 135 E HN 0.794 nan 8.360 nan 0.000 0.459 136 E N -0.222 119.957 120.200 -0.035 0.000 2.285 136 E HA 0.132 4.482 4.350 0.000 0.000 0.194 136 E C 0.982 177.540 176.600 -0.070 0.000 0.997 136 E CA 0.583 56.957 56.400 -0.043 0.000 0.845 136 E CB -0.115 29.561 29.700 -0.041 0.000 0.782 136 E HN 0.417 nan 8.360 nan 0.000 0.491 137 G N 0.503 109.249 108.800 -0.091 0.000 2.697 137 G HA2 -0.042 3.918 3.960 0.000 0.000 0.240 137 G HA3 -0.042 3.918 3.960 0.000 0.000 0.240 137 G C -0.125 174.626 174.900 -0.249 0.000 1.346 137 G CA -0.486 44.514 45.100 -0.168 0.000 0.887 137 G HN 0.640 nan 8.290 nan 0.000 0.569 138 A N -1.257 121.272 122.820 -0.486 0.000 2.330 138 A HA 0.938 5.259 4.320 0.000 0.000 0.329 138 A C 0.160 177.509 177.584 -0.392 0.000 1.135 138 A CA 0.576 52.312 52.037 -0.501 0.000 0.817 138 A CB 1.744 20.299 19.000 -0.743 0.000 1.269 138 A HN 1.598 nan 8.150 nan 0.000 0.469 139 T N 0.597 115.066 114.554 -0.142 0.000 2.841 139 T HA 0.561 4.911 4.350 0.000 0.000 0.285 139 T C -0.808 173.967 174.700 0.125 0.000 0.991 139 T CA -0.196 61.922 62.100 0.030 0.000 0.966 139 T CB 0.689 69.566 68.868 0.015 0.000 0.962 139 T HN 0.762 nan 8.240 nan 0.000 0.438 140 c N 2.021 120.778 118.600 0.262 0.000 3.154 140 c HA 1.035 5.605 4.570 0.000 0.000 0.312 140 c C -0.312 173.934 174.090 0.260 0.000 1.349 140 c CA -0.617 55.880 56.329 0.281 0.000 1.518 140 c CB 1.509 44.247 42.510 0.381 0.000 1.934 140 c HN 1.091 nan 8.230 nan 0.000 0.462 141 A N 0.274 123.261 122.820 0.278 0.000 2.574 141 A HA 0.861 5.181 4.320 0.000 0.000 0.297 141 A C -1.635 176.000 177.584 0.086 0.000 1.062 141 A CA -0.433 51.674 52.037 0.117 0.000 0.686 141 A CB 1.581 20.622 19.000 0.067 0.000 1.285 141 A HN 1.593 nan 8.150 nan 0.000 0.403 142 V N 1.718 121.544 119.914 -0.147 0.000 2.777 142 V HA 0.570 4.690 4.120 0.000 0.000 0.306 142 V C -1.157 174.750 176.094 -0.312 0.000 1.112 142 V CA -0.713 61.420 62.300 -0.279 0.000 0.917 142 V CB 1.971 33.395 31.823 -0.665 0.000 1.018 142 V HN 0.919 nan 8.190 nan 0.000 0.426 143 K N 5.581 125.814 120.400 -0.278 0.000 2.143 143 K HA 0.624 4.944 4.320 0.000 0.000 0.272 143 K C -1.450 174.762 176.600 -0.647 0.000 1.001 143 K CA -0.125 56.010 56.287 -0.255 0.000 0.915 143 K CB 1.533 33.995 32.500 -0.062 0.000 1.047 143 K HN 0.553 nan 8.250 nan 0.000 0.458 144 F N 0.244 119.957 119.950 -0.394 0.000 2.532 144 F HA 0.628 5.156 4.527 0.000 0.000 0.321 144 F C 0.702 176.230 175.800 -0.454 0.000 1.089 144 F CA -0.346 57.411 58.000 -0.404 0.000 0.926 144 F CB 2.525 41.491 39.000 -0.056 0.000 1.168 144 F HN 0.660 nan 8.300 nan 0.000 0.459 145 G N 0.315 108.939 108.800 -0.293 0.000 2.441 145 G HA2 0.362 4.322 3.960 0.000 0.000 0.294 145 G HA3 0.362 4.322 3.960 0.000 0.000 0.294 145 G C -1.603 173.495 174.900 0.331 0.000 1.393 145 G CA -0.905 44.229 45.100 0.056 0.000 0.796 145 G HN 0.604 nan 8.290 nan 0.000 0.494 146 S N -0.597 115.334 115.700 0.384 0.000 2.560 146 S HA 0.104 4.575 4.470 0.000 0.000 0.284 146 S C 1.014 175.935 174.600 0.534 0.000 1.327 146 S CA 0.035 58.498 58.200 0.439 0.000 1.055 146 S CB 0.261 63.718 63.200 0.428 0.000 0.868 146 S HN 0.566 nan 8.310 nan 0.000 0.506 147 W N 4.138 125.604 121.300 0.276 0.000 2.453 147 W HA -0.001 4.659 4.660 0.000 0.000 0.289 147 W C 1.351 177.922 176.519 0.087 0.000 1.215 147 W CA 1.450 58.897 57.345 0.169 0.000 1.297 147 W CB 0.068 29.595 29.460 0.112 0.000 1.113 147 W HN 0.722 nan 8.180 nan 0.000 0.551 148 V N -3.509 116.495 119.914 0.151 0.000 3.548 148 V HA 0.266 4.386 4.120 0.000 0.000 0.279 148 V C -0.563 175.444 176.094 -0.145 0.000 1.446 148 V CA -0.144 62.109 62.300 -0.079 0.000 1.023 148 V CB -0.780 30.952 31.823 -0.152 0.000 0.820 148 V HN -0.052 nan 8.190 nan 0.000 0.438 149 Y N 2.553 122.952 120.300 0.165 0.000 2.341 149 Y HA 0.719 5.269 4.550 0.000 0.000 0.337 149 Y C 1.085 177.049 175.900 0.107 0.000 1.014 149 Y CA -0.056 58.125 58.100 0.135 0.000 1.111 149 Y CB 1.707 40.256 38.460 0.148 0.000 1.194 149 Y HN 0.296 nan 8.280 nan 0.000 0.462 150 S N 0.822 116.615 115.700 0.156 0.000 2.641 150 S HA 0.291 4.761 4.470 0.000 0.000 0.261 150 S C 1.520 176.047 174.600 -0.121 0.000 1.257 150 S CA -0.218 57.870 58.200 -0.187 0.000 0.983 150 S CB 0.840 63.734 63.200 -0.510 0.000 0.990 150 S HN 0.919 nan 8.310 nan 0.000 0.572 151 G N -0.554 108.047 108.800 -0.332 0.000 2.559 151 G HA2 -0.009 3.951 3.960 0.000 0.000 0.216 151 G HA3 -0.009 3.951 3.960 0.000 0.000 0.216 151 G C 0.644 175.492 174.900 -0.086 0.000 1.126 151 G CA 0.148 45.128 45.100 -0.201 0.000 0.778 151 G HN 0.584 nan 8.290 nan 0.000 0.543 152 F N 0.582 120.495 119.950 -0.062 0.000 2.558 152 F HA 0.201 4.728 4.527 0.000 0.000 0.298 152 F C 2.341 178.140 175.800 -0.002 0.000 1.119 152 F CA 0.543 58.527 58.000 -0.026 0.000 1.451 152 F CB 0.154 39.138 39.000 -0.027 0.000 1.091 152 F HN 0.200 nan 8.300 nan 0.000 0.563 153 E N -0.692 119.623 120.200 0.192 0.000 2.256 153 E HA 0.272 4.623 4.350 0.000 0.000 0.198 153 E C 0.166 176.764 176.600 -0.004 0.000 0.908 153 E CA 0.455 56.916 56.400 0.102 0.000 0.915 153 E CB 0.763 30.586 29.700 0.206 0.000 0.890 153 E HN 0.079 nan 8.360 nan 0.000 0.484 154 I N 1.632 122.224 120.570 0.036 0.000 2.439 154 I HA 0.244 4.414 4.170 0.000 0.000 0.285 154 I C -1.035 175.115 176.117 0.055 0.000 1.021 154 I CA -0.904 60.410 61.300 0.024 0.000 1.091 154 I CB 1.744 39.770 38.000 0.044 0.000 1.242 154 I HN -0.053 nan 8.210 nan 0.000 0.439 155 D N 6.401 126.831 120.400 0.050 0.000 2.264 155 D HA 0.546 5.187 4.640 0.000 0.000 0.249 155 D C -0.807 175.532 176.300 0.065 0.000 1.070 155 D CA 0.050 54.080 54.000 0.050 0.000 0.912 155 D CB 1.271 42.098 40.800 0.046 0.000 1.193 155 D HN 0.294 nan 8.370 nan 0.000 0.427 156 L N 2.631 123.891 121.223 0.062 0.000 2.330 156 L HA 0.584 4.925 4.340 0.000 0.000 0.271 156 L C 0.119 177.021 176.870 0.053 0.000 1.013 156 L CA -0.788 54.093 54.840 0.068 0.000 0.816 156 L CB 1.506 43.611 42.059 0.077 0.000 1.287 156 L HN 0.517 nan 8.230 nan 0.000 0.435 157 K N -0.283 120.147 120.400 0.050 0.000 2.578 157 K HA 0.719 5.039 4.320 0.000 0.000 0.287 157 K C -1.322 175.295 176.600 0.027 0.000 1.010 157 K CA -0.864 55.445 56.287 0.037 0.000 0.889 157 K CB 2.031 34.551 32.500 0.033 0.000 1.514 157 K HN 0.521 nan 8.250 nan 0.000 0.424 158 T N -2.076 112.491 114.554 0.022 0.000 2.893 158 T HA 0.304 4.654 4.350 0.000 0.000 0.291 158 T C -0.222 174.483 174.700 0.009 0.000 1.028 158 T CA -0.739 61.368 62.100 0.012 0.000 0.995 158 T CB 1.576 70.457 68.868 0.022 0.000 1.051 158 T HN 0.500 nan 8.240 nan 0.000 0.470 159 D N 0.734 121.135 120.400 0.001 0.000 2.194 159 D HA 0.099 4.739 4.640 0.000 0.000 0.204 159 D C 0.811 177.113 176.300 0.004 0.000 0.964 159 D CA 1.182 55.182 54.000 0.000 0.000 0.846 159 D CB 0.420 41.216 40.800 -0.006 0.000 0.962 159 D HN 0.696 nan 8.370 nan 0.000 0.490 160 T N -0.197 114.360 114.554 0.006 0.000 2.894 160 T HA 0.186 4.536 4.350 0.000 0.000 0.309 160 T C -0.799 173.910 174.700 0.014 0.000 1.208 160 T CA -0.768 61.337 62.100 0.009 0.000 1.016 160 T CB 1.846 70.719 68.868 0.008 0.000 1.192 160 T HN -0.155 nan 8.240 nan 0.000 0.491 161 D N 1.886 122.294 120.400 0.013 0.000 2.339 161 D HA 0.060 4.700 4.640 0.000 0.000 0.217 161 D C 0.083 176.390 176.300 0.012 0.000 1.050 161 D CA 0.078 54.087 54.000 0.015 0.000 0.856 161 D CB 0.266 41.073 40.800 0.012 0.000 0.922 161 D HN 0.308 nan 8.370 nan 0.000 0.518 162 Q N 1.080 120.886 119.800 0.011 0.000 2.331 162 Q HA 0.283 4.623 4.340 0.000 0.000 0.257 162 Q C -0.145 175.864 176.000 0.015 0.000 0.957 162 Q CA -0.681 55.127 55.803 0.008 0.000 0.923 162 Q CB 2.239 30.980 28.738 0.006 0.000 1.212 162 Q HN 0.028 nan 8.270 nan 0.000 0.443 163 V N 2.561 122.482 119.914 0.012 0.000 2.763 163 V HA -0.089 4.032 4.120 0.000 0.000 0.306 163 V C 0.650 176.759 176.094 0.026 0.000 1.059 163 V CA 0.116 62.432 62.300 0.027 0.000 1.138 163 V CB 0.624 32.444 31.823 -0.003 0.000 0.940 163 V HN 0.632 nan 8.190 nan 0.000 0.489 164 D N 4.013 124.437 120.400 0.041 0.000 2.338 164 D HA 0.165 4.806 4.640 0.000 0.000 0.255 164 D C 0.429 176.756 176.300 0.046 0.000 1.237 164 D CA 0.179 54.202 54.000 0.038 0.000 0.883 164 D CB 0.913 41.737 40.800 0.039 0.000 1.087 164 D HN 0.461 nan 8.370 nan 0.000 0.485 165 L N 2.855 124.104 121.223 0.043 0.000 2.728 165 L HA 0.019 4.359 4.340 0.000 0.000 0.238 165 L C 2.083 179.010 176.870 0.096 0.000 1.143 165 L CA -0.067 54.815 54.840 0.070 0.000 0.937 165 L CB 0.114 42.181 42.059 0.013 0.000 1.225 165 L HN 0.329 nan 8.230 nan 0.000 0.507 166 S N -2.017 113.723 115.700 0.066 0.000 2.474 166 S HA -0.058 4.412 4.470 0.000 0.000 0.235 166 S C 1.514 176.154 174.600 0.068 0.000 0.997 166 S CA 0.785 59.022 58.200 0.062 0.000 0.949 166 S CB -0.044 63.183 63.200 0.046 0.000 0.766 166 S HN 0.279 nan 8.310 nan 0.000 0.517 167 S N 0.081 115.818 115.700 0.061 0.000 2.593 167 S HA 0.316 4.787 4.470 0.000 0.000 0.236 167 S C -0.238 174.387 174.600 0.042 0.000 0.991 167 S CA -0.724 57.494 58.200 0.030 0.000 0.963 167 S CB -0.249 62.925 63.200 -0.043 0.000 0.865 167 S HN 0.634 nan 8.310 nan 0.000 0.488 168 Y N 2.752 123.056 120.300 0.006 0.000 2.526 168 Y HA 0.124 4.674 4.550 0.000 0.000 0.330 168 Y C 0.103 176.060 175.900 0.095 0.000 1.156 168 Y CA -0.871 57.252 58.100 0.038 0.000 1.419 168 Y CB 0.095 38.574 38.460 0.032 0.000 1.250 168 Y HN 0.289 nan 8.280 nan 0.000 0.540 169 Y N 6.471 126.356 120.300 -0.691 0.000 2.677 169 Y HA 0.192 4.742 4.550 0.001 0.000 0.335 169 Y C 0.979 176.761 175.900 -0.197 0.000 1.162 169 Y CA -0.389 57.472 58.100 -0.397 0.000 1.483 169 Y CB 0.406 38.619 38.460 -0.411 0.000 1.209 169 Y HN 0.788 nan 8.280 nan 0.000 0.528 170 A N 3.607 126.239 122.820 -0.314 0.000 2.070 170 A HA -0.092 4.228 4.320 0.000 0.000 0.220 170 A C 1.750 179.074 177.584 -0.433 0.000 1.159 170 A CA 1.700 53.592 52.037 -0.242 0.000 0.656 170 A CB -0.277 18.652 19.000 -0.118 0.000 0.800 170 A HN 0.632 nan 8.150 nan 0.000 0.453 171 S N -0.432 114.649 115.700 -1.032 0.000 2.601 171 S HA 0.225 4.695 4.470 0.000 0.000 0.244 171 S C 0.523 174.709 174.600 -0.690 0.000 1.001 171 S CA -0.030 57.714 58.200 -0.760 0.000 0.984 171 S CB -0.057 62.818 63.200 -0.541 0.000 0.842 171 S HN 0.515 nan 8.310 nan 0.000 0.474 172 S N 1.847 117.183 115.700 -0.606 0.000 2.566 172 S HA 0.064 4.534 4.470 0.000 0.000 0.280 172 S C 1.431 176.018 174.600 -0.022 0.000 1.343 172 S CA -0.147 58.028 58.200 -0.041 0.000 1.036 172 S CB 0.409 63.677 63.200 0.113 0.000 0.866 172 S HN 0.210 nan 8.310 nan 0.000 0.526 173 K N 2.110 122.501 120.400 -0.015 0.000 2.280 173 K HA -0.053 4.267 4.320 0.000 0.000 0.202 173 K C -0.328 175.970 176.600 -0.503 0.000 1.047 173 K CA 1.261 57.384 56.287 -0.273 0.000 0.942 173 K CB -0.299 31.971 32.500 -0.384 0.000 0.739 173 K HN 0.654 nan 8.250 nan 0.000 0.457 174 Y N 1.103 121.516 120.300 0.188 0.000 2.376 174 Y HA 0.176 4.726 4.550 0.000 0.000 0.340 174 Y C 0.227 176.281 175.900 0.256 0.000 0.965 174 Y CA -1.501 56.744 58.100 0.242 0.000 1.078 174 Y CB 1.363 40.010 38.460 0.312 0.000 1.193 174 Y HN -0.008 nan 8.280 nan 0.000 0.452 175 E N 2.839 123.216 120.200 0.294 0.000 2.277 175 E HA 0.485 4.835 4.350 0.000 0.000 0.274 175 E C -1.015 175.631 176.600 0.077 0.000 1.022 175 E CA -0.752 55.742 56.400 0.155 0.000 0.853 175 E CB 1.320 31.072 29.700 0.088 0.000 1.086 175 E HN 0.364 nan 8.360 nan 0.000 0.397 176 I N 4.116 124.590 120.570 -0.160 0.000 2.342 176 I HA 0.048 4.219 4.170 0.000 0.000 0.291 176 I C 1.034 177.108 176.117 -0.071 0.000 1.010 176 I CA -0.396 60.801 61.300 -0.171 0.000 1.308 176 I CB 0.821 38.550 38.000 -0.452 0.000 1.400 176 I HN 0.806 nan 8.210 nan 0.000 0.488 177 L N 4.267 125.488 121.223 -0.003 0.000 2.168 177 L HA 0.060 4.400 4.340 0.000 0.000 0.203 177 L C 0.689 177.550 176.870 -0.015 0.000 1.078 177 L CA 0.653 55.490 54.840 -0.005 0.000 0.780 177 L CB -0.165 41.898 42.059 0.006 0.000 0.939 177 L HN 0.789 nan 8.230 nan 0.000 0.451 178 S N -1.239 114.455 115.700 -0.010 0.000 2.567 178 S HA 0.782 5.252 4.470 0.000 0.000 0.270 178 S C -1.038 173.550 174.600 -0.019 0.000 1.152 178 S CA -0.481 57.709 58.200 -0.017 0.000 0.835 178 S CB 2.447 65.644 63.200 -0.006 0.000 1.115 178 S HN 0.095 nan 8.310 nan 0.000 0.459 179 A N 1.452 124.253 122.820 -0.031 0.000 2.466 179 A HA 0.822 5.142 4.320 0.000 0.000 0.284 179 A C -0.279 177.283 177.584 -0.036 0.000 1.049 179 A CA -0.331 51.680 52.037 -0.043 0.000 0.760 179 A CB 1.021 19.980 19.000 -0.067 0.000 1.274 179 A HN 1.690 nan 8.150 nan 0.000 0.412 180 T N -0.082 114.449 114.554 -0.038 0.000 2.908 180 T HA 0.753 5.103 4.350 0.000 0.000 0.290 180 T C -0.720 173.956 174.700 -0.040 0.000 1.034 180 T CA -0.680 61.404 62.100 -0.026 0.000 1.010 180 T CB 1.636 70.496 68.868 -0.012 0.000 1.068 180 T HN 0.898 nan 8.240 nan 0.000 0.481 181 Q N 0.838 120.632 119.800 -0.010 0.000 2.337 181 Q HA 0.571 4.911 4.340 0.000 0.000 0.264 181 Q C -1.473 174.543 176.000 0.028 0.000 1.007 181 Q CA -0.853 54.955 55.803 0.009 0.000 0.727 181 Q CB 1.536 30.326 28.738 0.087 0.000 1.256 181 Q HN 0.609 nan 8.270 nan 0.000 0.467 182 T N 2.177 116.746 114.554 0.024 0.000 2.841 182 T HA 0.357 4.707 4.350 0.000 0.000 0.285 182 T C -0.563 174.157 174.700 0.033 0.000 0.991 182 T CA -0.706 61.409 62.100 0.024 0.000 0.966 182 T CB 1.533 70.409 68.868 0.015 0.000 0.962 182 T HN 0.549 nan 8.240 nan 0.000 0.438 183 R N 2.775 123.294 120.500 0.033 0.000 2.489 183 R HA 0.169 4.509 4.340 0.000 0.000 0.287 183 R C -0.463 175.850 176.300 0.023 0.000 1.053 183 R CA 0.228 56.348 56.100 0.034 0.000 1.036 183 R CB 0.395 30.713 30.300 0.029 0.000 0.966 183 R HN 0.619 nan 8.270 nan 0.000 0.432 184 Q N 2.753 122.567 119.800 0.023 0.000 2.353 184 Q HA 0.403 4.744 4.340 0.000 0.000 0.268 184 Q C -1.282 174.707 176.000 -0.020 0.000 1.045 184 Q CA -1.063 54.743 55.803 0.005 0.000 0.811 184 Q CB 2.984 31.732 28.738 0.016 0.000 1.305 184 Q HN 0.357 nan 8.270 nan 0.000 0.447 185 V N 2.706 122.578 119.914 -0.069 0.000 2.417 185 V HA 0.300 4.421 4.120 0.000 0.000 0.291 185 V C -0.476 175.443 176.094 -0.291 0.000 1.024 185 V CA -0.821 61.374 62.300 -0.175 0.000 0.861 185 V CB 1.580 33.285 31.823 -0.197 0.000 0.985 185 V HN 0.664 nan 8.190 nan 0.000 0.436 186 Q N 4.000 123.592 119.800 -0.347 0.000 2.316 186 Q HA 0.550 4.890 4.340 0.000 0.000 0.264 186 Q C -1.088 174.513 176.000 -0.665 0.000 0.987 186 Q CA -0.546 54.993 55.803 -0.440 0.000 0.852 186 Q CB 2.436 30.990 28.738 -0.306 0.000 1.287 186 Q HN 0.722 nan 8.270 nan 0.000 0.448 187 H N 1.911 120.735 119.070 -0.411 0.000 2.495 187 H HA 0.451 5.007 4.556 0.000 0.000 0.348 187 H C -0.885 174.148 175.328 -0.492 0.000 1.113 187 H CA -0.362 55.492 56.048 -0.322 0.000 1.195 187 H CB 1.174 30.848 29.762 -0.147 0.000 1.521 187 H HN 0.505 nan 8.280 nan 0.000 0.509 188 Y N -0.277 120.123 120.300 0.167 0.000 2.485 188 Y HA 0.125 4.675 4.550 0.000 0.000 0.345 188 Y C 1.529 177.476 175.900 0.078 0.000 0.998 188 Y CA -0.757 57.397 58.100 0.090 0.000 1.059 188 Y CB 1.826 40.312 38.460 0.045 0.000 1.234 188 Y HN 0.534 nan 8.280 nan 0.000 0.461 189 S N 0.190 116.014 115.700 0.206 0.000 2.399 189 S HA -0.201 4.269 4.470 0.000 0.000 0.231 189 S C 1.959 176.623 174.600 0.108 0.000 1.022 189 S CA 1.574 59.846 58.200 0.120 0.000 0.983 189 S CB -0.489 62.762 63.200 0.084 0.000 0.803 189 S HN 0.945 nan 8.310 nan 0.000 0.480 190 C N 0.354 119.723 119.300 0.115 0.000 2.425 190 C HA 0.133 4.593 4.460 0.000 0.000 0.277 190 C C 1.140 176.190 174.990 0.100 0.000 1.280 190 C CA -1.260 57.806 59.018 0.080 0.000 1.744 190 C CB -1.651 26.115 27.740 0.044 0.000 1.989 190 C HN 0.479 nan 8.230 nan 0.000 0.491 191 C N 1.693 121.085 119.300 0.153 0.000 2.396 191 C HA 0.472 4.932 4.460 0.000 0.000 0.321 191 C C -0.730 174.372 174.990 0.187 0.000 1.233 191 C CA -0.718 58.406 59.018 0.177 0.000 1.440 191 C CB 1.416 29.293 27.740 0.229 0.000 2.110 191 C HN 0.398 nan 8.230 nan 0.000 0.473 192 P HA -0.103 nan 4.420 nan 0.000 0.217 192 P C 0.339 177.720 177.300 0.134 0.000 1.150 192 P CA 1.388 64.597 63.100 0.182 0.000 0.832 192 P CB 0.079 31.917 31.700 0.230 0.000 0.787 193 E N 2.512 122.733 120.200 0.036 0.000 2.344 193 E HA 0.162 4.512 4.350 0.000 0.000 0.270 193 E C -2.334 173.954 176.600 -0.520 0.000 1.021 193 E CA -2.502 53.587 56.400 -0.518 0.000 0.887 193 E CB -0.112 29.292 29.700 -0.492 0.000 0.997 193 E HN 0.226 nan 8.360 nan 0.000 0.429 194 P HA 0.119 nan 4.420 nan 0.000 0.275 194 P C -1.181 175.757 177.300 -0.603 0.000 1.228 194 P CA -0.078 62.757 63.100 -0.442 0.000 0.786 194 P CB 0.213 31.704 31.700 -0.348 0.000 0.927 195 Y N 1.606 121.784 120.300 -0.204 0.000 2.377 195 Y HA 0.412 4.962 4.550 0.000 0.000 0.339 195 Y C 0.564 176.420 175.900 -0.075 0.000 1.011 195 Y CA -0.742 57.311 58.100 -0.078 0.000 1.093 195 Y CB 1.546 40.030 38.460 0.040 0.000 1.201 195 Y HN 0.127 nan 8.280 nan 0.000 0.455 196 I N 3.053 123.699 120.570 0.128 0.000 2.474 196 I HA 0.405 4.575 4.170 0.000 0.000 0.294 196 I C -0.813 175.399 176.117 0.158 0.000 1.005 196 I CA -0.980 60.371 61.300 0.085 0.000 1.113 196 I CB 1.464 39.490 38.000 0.044 0.000 1.289 196 I HN 0.722 nan 8.210 nan 0.000 0.436 197 D N 3.626 124.096 120.400 0.117 0.000 2.579 197 D HA 0.612 5.252 4.640 0.000 0.000 0.257 197 D C -1.332 175.014 176.300 0.077 0.000 1.176 197 D CA -0.635 53.425 54.000 0.100 0.000 0.914 197 D CB 2.112 42.974 40.800 0.102 0.000 1.431 197 D HN 0.129 nan 8.370 nan 0.000 0.454 198 V N 1.105 121.074 119.914 0.092 0.000 2.409 198 V HA 0.428 4.548 4.120 0.000 0.000 0.291 198 V C -0.598 175.565 176.094 0.114 0.000 1.020 198 V CA -0.830 61.537 62.300 0.111 0.000 0.848 198 V CB 1.038 32.953 31.823 0.153 0.000 0.990 198 V HN 0.621 nan 8.190 nan 0.000 0.430 199 N N 4.176 122.909 118.700 0.056 0.000 2.420 199 N HA 0.339 5.079 4.740 0.000 0.000 0.249 199 N C -0.887 174.608 175.510 -0.025 0.000 1.033 199 N CA -0.370 52.691 53.050 0.018 0.000 0.944 199 N CB 1.203 39.698 38.487 0.013 0.000 1.113 199 N HN 0.583 nan 8.380 nan 0.000 0.502 200 L N 5.089 126.262 121.223 -0.083 0.000 2.260 200 L HA 0.491 4.831 4.340 0.000 0.000 0.289 200 L C -1.176 175.604 176.870 -0.149 0.000 1.057 200 L CA -0.378 54.333 54.840 -0.214 0.000 0.811 200 L CB 0.860 42.643 42.059 -0.460 0.000 1.184 200 L HN 0.277 nan 8.230 nan 0.000 0.429 201 V N 6.167 126.024 119.914 -0.095 0.000 2.409 201 V HA 0.531 4.651 4.120 0.000 0.000 0.291 201 V C -0.492 175.597 176.094 -0.010 0.000 1.020 201 V CA -0.638 61.648 62.300 -0.025 0.000 0.848 201 V CB 1.833 33.656 31.823 0.000 0.000 0.990 201 V HN 0.498 nan 8.190 nan 0.000 0.430 202 V N 5.487 125.435 119.914 0.055 0.000 2.487 202 V HA 0.490 4.611 4.120 0.000 0.000 0.298 202 V C -0.207 176.036 176.094 0.249 0.000 1.028 202 V CA -0.944 61.415 62.300 0.098 0.000 0.860 202 V CB 1.936 33.784 31.823 0.042 0.000 0.991 202 V HN 0.813 nan 8.190 nan 0.000 0.427 203 K N 5.726 126.239 120.400 0.188 0.000 2.235 203 K HA 0.774 5.094 4.320 0.000 0.000 0.266 203 K C -1.038 175.699 176.600 0.229 0.000 0.980 203 K CA -0.321 56.063 56.287 0.162 0.000 0.849 203 K CB 1.828 34.355 32.500 0.046 0.000 1.098 203 K HN 0.653 nan 8.250 nan 0.000 0.445 204 F N -0.213 119.734 119.950 -0.005 0.000 2.645 204 F HA 0.664 5.192 4.527 0.001 0.000 0.310 204 F C -1.007 174.833 175.800 0.068 0.000 1.102 204 F CA -1.345 56.667 58.000 0.019 0.000 0.952 204 F CB 1.504 40.515 39.000 0.018 0.000 1.326 204 F HN 0.488 nan 8.300 nan 0.000 0.456 205 R N 0.055 120.684 120.500 0.216 0.000 2.734 205 R HA 0.473 4.814 4.340 0.000 0.000 0.271 205 R C -1.699 174.772 176.300 0.286 0.000 1.021 205 R CA -1.064 55.117 56.100 0.136 0.000 0.893 205 R CB 1.727 32.042 30.300 0.026 0.000 1.244 205 R HN 0.748 nan 8.270 nan 0.000 0.464 206 E N 1.878 122.197 120.200 0.198 0.000 2.414 206 E HA 0.001 4.352 4.350 0.000 0.000 0.263 206 E C -0.120 176.487 176.600 0.012 0.000 1.000 206 E CA -0.049 56.385 56.400 0.056 0.000 0.914 206 E CB 0.875 30.584 29.700 0.014 0.000 0.948 206 E HN 0.435 nan 8.360 nan 0.000 0.444 207 R N 0.000 120.472 120.500 -0.046 0.000 2.786 207 R HA 0.000 4.340 4.340 0.000 0.000 0.208 207 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 207 R CB 0.000 30.286 30.300 -0.024 0.000 0.687 207 R HN 0.000 nan 8.270 nan 0.000 0.535