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 1yr0_1_B DATA FIRST_RESID 4 DATA SEQUENCE SVELRDATVD DLSGIXEIYN DAVVNTTAIW NEVVVDLENR KDWFAARTSR DATA SEQUENCE GFPVIVAILD GKVAGYASYG DWRAFDGYRH TREHSVYVHK DARGHGIGKR DATA SEQUENCE LXQALIDHAG GNDVHVLIAA IEAENTASIR LHESLGFRVV GRFSEVGTKF DATA SEQUENCE GRWLDLTCXE LKL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.579 174.600 -0.034 0.000 1.055 4 S CA 0.000 58.176 58.200 -0.040 0.000 1.107 4 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 5 V N 4.258 124.163 119.914 -0.015 0.000 2.604 5 V HA 0.685 4.807 4.120 0.003 0.000 0.305 5 V C -0.169 175.937 176.094 0.019 0.000 1.043 5 V CA -0.597 61.705 62.300 0.004 0.000 0.888 5 V CB 1.798 33.631 31.823 0.018 0.000 0.995 5 V HN 0.872 nan 8.190 nan 0.000 0.429 6 E N 3.438 123.654 120.200 0.027 0.000 2.234 6 E HA 0.634 4.986 4.350 0.003 0.000 0.266 6 E C -1.913 174.716 176.600 0.048 0.000 0.877 6 E CA -0.733 55.687 56.400 0.034 0.000 0.758 6 E CB 1.815 31.531 29.700 0.027 0.000 1.170 6 E HN 0.475 nan 8.360 nan 0.000 0.415 7 L N 4.614 125.870 121.223 0.055 0.000 2.322 7 L HA 0.612 4.954 4.340 0.003 0.000 0.279 7 L C 0.001 176.913 176.870 0.070 0.000 1.036 7 L CA -0.117 54.765 54.840 0.071 0.000 0.807 7 L CB 1.356 43.461 42.059 0.077 0.000 1.226 7 L HN 0.649 nan 8.230 nan 0.000 0.433 8 R N -0.155 120.392 120.500 0.078 0.000 2.747 8 R HA 0.536 4.878 4.340 0.003 0.000 0.272 8 R C -1.550 174.803 176.300 0.089 0.000 1.032 8 R CA -1.039 55.106 56.100 0.076 0.000 0.896 8 R CB 0.795 31.132 30.300 0.061 0.000 1.253 8 R HN 0.271 nan 8.270 nan 0.000 0.461 9 D N 0.586 121.039 120.400 0.089 0.000 2.414 9 D HA 0.298 4.940 4.640 0.003 0.000 0.242 9 D C -0.016 176.349 176.300 0.109 0.000 1.129 9 D CA 0.387 54.449 54.000 0.105 0.000 0.885 9 D CB 1.395 42.256 40.800 0.103 0.000 1.198 9 D HN 0.627 nan 8.370 nan 0.000 0.437 10 A N 1.674 124.580 122.820 0.142 0.000 2.287 10 A HA 0.587 4.909 4.320 0.003 0.000 0.273 10 A C 0.568 178.201 177.584 0.081 0.000 1.091 10 A CA -0.322 51.765 52.037 0.082 0.000 0.817 10 A CB 0.564 19.609 19.000 0.075 0.000 1.069 10 A HN 0.605 nan 8.150 nan 0.000 0.492 11 T N -2.832 111.658 114.554 -0.106 0.000 2.864 11 T HA 0.446 4.798 4.350 0.003 0.000 0.289 11 T C 0.772 175.180 174.700 -0.485 0.000 1.082 11 T CA 0.017 62.048 62.100 -0.115 0.000 1.009 11 T CB 0.661 69.516 68.868 -0.022 0.000 1.234 11 T HN 0.511 nan 8.240 nan 0.000 0.526 12 V N 1.196 120.900 119.914 -0.350 0.000 2.568 12 V HA -0.133 3.988 4.120 0.003 0.000 0.253 12 V C 2.206 178.155 176.094 -0.242 0.000 1.072 12 V CA 2.014 64.097 62.300 -0.362 0.000 1.084 12 V CB -0.849 30.931 31.823 -0.072 0.000 0.676 12 V HN 0.858 nan 8.190 nan 0.000 0.469 13 D N 0.202 120.507 120.400 -0.158 0.000 2.263 13 D HA -0.138 4.504 4.640 0.003 0.000 0.208 13 D C 1.487 177.717 176.300 -0.117 0.000 0.971 13 D CA 1.157 55.094 54.000 -0.105 0.000 0.867 13 D CB -0.136 40.627 40.800 -0.062 0.000 0.929 13 D HN 0.506 nan 8.370 nan 0.000 0.492 14 D N 0.295 120.595 120.400 -0.165 0.000 2.349 14 D HA 0.034 4.676 4.640 0.003 0.000 0.215 14 D C 2.312 178.509 176.300 -0.172 0.000 1.016 14 D CA -0.071 53.846 54.000 -0.139 0.000 0.870 14 D CB 0.345 41.070 40.800 -0.124 0.000 0.917 14 D HN 0.256 nan 8.370 nan 0.000 0.524 15 L N 1.309 122.396 121.223 -0.226 0.000 2.079 15 L HA -0.213 4.128 4.340 0.003 0.000 0.210 15 L C 2.650 179.428 176.870 -0.154 0.000 1.081 15 L CA 1.375 56.087 54.840 -0.213 0.000 0.752 15 L CB -0.603 41.336 42.059 -0.200 0.000 0.896 15 L HN 0.086 nan 8.230 nan 0.000 0.433 16 S N -0.317 115.319 115.700 -0.107 0.000 2.399 16 S HA -0.116 4.356 4.470 0.003 0.000 0.231 16 S C 2.011 176.578 174.600 -0.056 0.000 1.022 16 S CA 1.017 59.174 58.200 -0.072 0.000 0.983 16 S CB -0.845 62.327 63.200 -0.046 0.000 0.803 16 S HN 0.439 nan 8.310 nan 0.000 0.480 17 G N 1.230 109.998 108.800 -0.053 0.000 2.464 17 G HA2 0.223 4.185 3.960 0.003 0.000 0.217 17 G HA3 0.223 4.185 3.960 0.003 0.000 0.217 17 G C 0.759 175.646 174.900 -0.023 0.000 1.138 17 G CA 0.112 45.208 45.100 -0.007 0.000 0.793 17 G HN 0.509 nan 8.290 nan 0.000 0.539 21 I N 1.401 121.994 120.570 0.039 0.000 2.226 21 I HA -0.199 3.973 4.170 0.003 0.000 0.245 21 I C 2.373 178.500 176.117 0.017 0.000 1.100 21 I CA 1.596 62.921 61.300 0.042 0.000 1.374 21 I CB -0.331 37.815 38.000 0.243 0.000 1.057 21 I HN 0.272 nan 8.210 nan 0.000 0.413 22 Y N 2.316 122.552 120.300 -0.107 0.000 2.114 22 Y HA -0.283 4.269 4.550 0.003 0.000 0.284 22 Y C 2.439 178.239 175.900 -0.167 0.000 1.143 22 Y CA 1.820 59.779 58.100 -0.236 0.000 1.135 22 Y CB -0.347 37.911 38.460 -0.337 0.000 0.980 22 Y HN 0.163 nan 8.280 nan 0.000 0.499 23 N N 0.562 119.247 118.700 -0.025 0.000 2.289 23 N HA -0.168 4.573 4.740 0.003 0.000 0.184 23 N C 1.276 176.716 175.510 -0.117 0.000 1.016 23 N CA 1.484 54.488 53.050 -0.077 0.000 0.872 23 N CB -0.431 38.062 38.487 0.010 0.000 0.973 23 N HN 0.499 nan 8.380 nan 0.000 0.433 24 D N 0.666 121.001 120.400 -0.108 0.000 2.117 24 D HA -0.019 4.623 4.640 0.003 0.000 0.198 24 D C 1.778 178.023 176.300 -0.092 0.000 0.982 24 D CA 0.886 54.827 54.000 -0.098 0.000 0.828 24 D CB -0.161 40.557 40.800 -0.136 0.000 0.967 24 D HN 0.210 nan 8.370 nan 0.000 0.464 25 A N 0.541 123.281 122.820 -0.133 0.000 1.969 25 A HA -0.095 4.227 4.320 0.003 0.000 0.218 25 A C 2.498 180.014 177.584 -0.114 0.000 1.169 25 A CA 0.837 52.820 52.037 -0.089 0.000 0.635 25 A CB -0.606 18.346 19.000 -0.080 0.000 0.810 25 A HN 0.128 nan 8.150 nan 0.000 0.445 26 V N -0.435 119.327 119.914 -0.252 0.000 2.343 26 V HA -0.214 3.908 4.120 0.003 0.000 0.247 26 V C 2.497 178.557 176.094 -0.058 0.000 1.051 26 V CA 2.129 64.301 62.300 -0.213 0.000 1.036 26 V CB -0.429 31.227 31.823 -0.279 0.000 0.654 26 V HN 0.396 nan 8.190 nan 0.000 0.451 27 V N -0.036 119.866 119.914 -0.021 0.000 2.599 27 V HA 0.020 4.142 4.120 0.003 0.000 0.245 27 V C 1.439 177.617 176.094 0.140 0.000 1.046 27 V CA 1.386 63.722 62.300 0.060 0.000 1.065 27 V CB -0.416 31.416 31.823 0.016 0.000 0.703 27 V HN 0.582 nan 8.190 nan 0.000 0.464 28 N N 0.370 119.121 118.700 0.084 0.000 2.204 28 N HA 0.126 4.868 4.740 0.003 0.000 0.219 28 N C 0.444 176.007 175.510 0.087 0.000 1.151 28 N CA 0.609 53.691 53.050 0.053 0.000 0.867 28 N CB 1.333 39.812 38.487 -0.012 0.000 1.043 28 N HN 0.673 nan 8.380 nan 0.000 0.516 29 T N -3.213 111.462 114.554 0.200 0.000 2.754 29 T HA 0.302 4.654 4.350 0.003 0.000 0.296 29 T C 0.698 175.574 174.700 0.295 0.000 1.205 29 T CA -0.501 61.718 62.100 0.199 0.000 1.009 29 T CB 1.638 70.578 68.868 0.120 0.000 1.368 29 T HN -0.039 nan 8.240 nan 0.000 0.509 30 T N -2.219 112.487 114.554 0.254 0.000 3.092 30 T HA 0.482 4.834 4.350 0.003 0.000 0.258 30 T C 1.984 176.907 174.700 0.372 0.000 1.031 30 T CA 0.392 62.650 62.100 0.262 0.000 0.925 30 T CB -0.246 68.765 68.868 0.238 0.000 1.036 30 T HN 0.878 nan 8.240 nan 0.000 0.544 31 A N 1.697 124.661 122.820 0.241 0.000 1.972 31 A HA 0.335 4.657 4.320 0.003 0.000 0.219 31 A C 0.976 178.683 177.584 0.206 0.000 1.169 31 A CA 0.556 52.704 52.037 0.185 0.000 0.635 31 A CB -0.417 18.678 19.000 0.158 0.000 0.810 31 A HN 0.667 nan 8.150 nan 0.000 0.446 32 I N -1.315 119.386 120.570 0.218 0.000 2.389 32 I HA 0.199 4.371 4.170 0.003 0.000 0.288 32 I C -1.016 175.288 176.117 0.311 0.000 0.999 32 I CA -0.649 60.745 61.300 0.156 0.000 1.129 32 I CB 1.487 39.429 38.000 -0.096 0.000 1.288 32 I HN 0.257 nan 8.210 nan 0.000 0.444 33 W N 6.821 128.089 121.300 -0.053 0.000 1.611 33 W HA 0.321 4.982 4.660 0.002 0.000 0.395 33 W C 0.338 176.804 176.519 -0.088 0.000 0.698 33 W CA -0.537 56.759 57.345 -0.082 0.000 1.845 33 W CB -0.694 28.741 29.460 -0.043 0.000 1.818 33 W HN 0.416 nan 8.180 nan 0.000 0.270 34 N N 0.285 119.017 118.700 0.054 0.000 2.504 34 N HA 0.080 4.822 4.740 0.003 0.000 0.268 34 N C -0.507 174.952 175.510 -0.085 0.000 1.184 34 N CA -0.347 52.700 53.050 -0.006 0.000 0.875 34 N CB 1.534 40.045 38.487 0.040 0.000 1.630 34 N HN 0.194 nan 8.380 nan 0.000 0.486 35 E N 0.674 120.825 120.200 -0.083 0.000 2.624 35 E HA 0.237 4.588 4.350 0.003 0.000 0.210 35 E C -0.665 175.910 176.600 -0.041 0.000 0.997 35 E CA -0.128 56.219 56.400 -0.088 0.000 0.999 35 E CB 1.199 30.831 29.700 -0.114 0.000 1.040 35 E HN 0.247 nan 8.360 nan 0.000 0.469 36 V N 2.706 122.608 119.914 -0.019 0.000 2.334 36 V HA 0.161 4.283 4.120 0.003 0.000 0.281 36 V C 0.385 176.495 176.094 0.027 0.000 1.016 36 V CA -1.042 61.261 62.300 0.005 0.000 0.832 36 V CB 1.119 32.952 31.823 0.016 0.000 0.999 36 V HN 0.054 nan 8.190 nan 0.000 0.439 37 V N 4.842 124.768 119.914 0.020 0.000 2.843 37 V HA 0.611 4.733 4.120 0.003 0.000 0.305 37 V C 0.338 176.468 176.094 0.060 0.000 1.065 37 V CA -0.179 62.146 62.300 0.042 0.000 1.116 37 V CB 1.203 33.038 31.823 0.019 0.000 0.968 37 V HN 0.776 nan 8.190 nan 0.000 0.487 38 V N 1.305 121.272 119.914 0.089 0.000 2.975 38 V HA 0.823 4.945 4.120 0.003 0.000 0.318 38 V C -0.257 175.837 176.094 0.001 0.000 1.077 38 V CA -0.505 61.816 62.300 0.035 0.000 1.000 38 V CB 1.622 33.439 31.823 -0.010 0.000 1.066 38 V HN 1.126 nan 8.190 nan 0.000 0.452 39 D N 1.200 121.591 120.400 -0.015 0.000 2.440 39 D HA 0.297 4.939 4.640 0.003 0.000 0.258 39 D C 0.811 177.090 176.300 -0.036 0.000 1.092 39 D CA -0.779 53.210 54.000 -0.019 0.000 1.016 39 D CB 1.171 41.966 40.800 -0.009 0.000 1.141 39 D HN 0.498 nan 8.370 nan 0.000 0.552 40 L N -0.046 121.159 121.223 -0.031 0.000 2.043 40 L HA -0.153 4.189 4.340 0.003 0.000 0.212 40 L C 2.060 178.919 176.870 -0.018 0.000 1.075 40 L CA 2.105 56.924 54.840 -0.036 0.000 0.752 40 L CB -0.895 41.146 42.059 -0.029 0.000 0.891 40 L HN 0.739 nan 8.230 nan 0.000 0.432 41 E N -0.920 119.276 120.200 -0.006 0.000 2.118 41 E HA -0.286 4.066 4.350 0.003 0.000 0.195 41 E C 2.058 178.670 176.600 0.019 0.000 0.992 41 E CA 1.234 57.640 56.400 0.010 0.000 0.804 41 E CB -0.271 29.434 29.700 0.008 0.000 0.741 41 E HN 0.647 nan 8.360 nan 0.000 0.458 42 N N 0.546 119.247 118.700 0.002 0.000 2.142 42 N HA -0.156 4.586 4.740 0.003 0.000 0.186 42 N C 1.702 177.223 175.510 0.019 0.000 1.023 42 N CA 0.925 53.977 53.050 0.003 0.000 0.852 42 N CB -0.027 38.441 38.487 -0.030 0.000 0.998 42 N HN 0.085 nan 8.380 nan 0.000 0.424 43 R N 1.157 121.639 120.500 -0.030 0.000 2.148 43 R HA 0.043 4.385 4.340 0.003 0.000 0.223 43 R C 2.044 178.465 176.300 0.202 0.000 1.088 43 R CA 0.550 56.654 56.100 0.007 0.000 0.985 43 R CB -0.275 29.934 30.300 -0.151 0.000 0.880 43 R HN 0.399 nan 8.270 nan 0.000 0.451 44 K N 0.442 120.915 120.400 0.123 0.000 2.097 44 K HA -0.101 4.221 4.320 0.003 0.000 0.205 44 K C 1.417 178.128 176.600 0.184 0.000 1.050 44 K CA 1.296 57.679 56.287 0.159 0.000 0.938 44 K CB 0.038 32.588 32.500 0.084 0.000 0.718 44 K HN 0.087 nan 8.250 nan 0.000 0.442 45 D N -0.037 120.446 120.400 0.139 0.000 2.144 45 D HA -0.172 4.470 4.640 0.003 0.000 0.200 45 D C 1.533 177.912 176.300 0.133 0.000 0.978 45 D CA 0.774 54.836 54.000 0.105 0.000 0.833 45 D CB -0.252 40.595 40.800 0.079 0.000 0.961 45 D HN 0.301 nan 8.370 nan 0.000 0.470 46 W N 1.017 122.319 121.300 0.004 0.000 2.355 46 W HA -0.228 4.435 4.660 0.004 0.000 0.309 46 W C 2.075 178.628 176.519 0.057 0.000 1.206 46 W CA 1.018 58.366 57.345 0.005 0.000 1.284 46 W CB -0.674 28.751 29.460 -0.058 0.000 1.145 46 W HN -0.098 nan 8.180 nan 0.000 0.502 47 F N 1.475 121.412 119.950 -0.022 0.000 2.134 47 F HA -0.122 4.407 4.527 0.004 0.000 0.299 47 F C 2.257 177.905 175.800 -0.254 0.000 1.097 47 F CA 2.547 60.386 58.000 -0.268 0.000 1.264 47 F CB -1.061 37.941 39.000 0.003 0.000 1.001 47 F HN -0.043 nan 8.300 nan 0.000 0.479 48 A N 0.276 122.995 122.820 -0.168 0.000 1.898 48 A HA -0.005 4.317 4.320 0.003 0.000 0.216 48 A C 2.435 179.846 177.584 -0.288 0.000 1.181 48 A CA 1.655 53.545 52.037 -0.244 0.000 0.620 48 A CB -1.528 17.427 19.000 -0.075 0.000 0.819 48 A HN 0.476 nan 8.150 nan 0.000 0.442 49 A N -0.312 122.366 122.820 -0.237 0.000 1.902 49 A HA -0.165 4.157 4.320 0.003 0.000 0.217 49 A C 2.225 179.631 177.584 -0.297 0.000 1.181 49 A CA 1.538 53.445 52.037 -0.216 0.000 0.623 49 A CB -0.434 18.486 19.000 -0.133 0.000 0.818 49 A HN 0.391 nan 8.150 nan 0.000 0.443 50 R N -0.484 119.763 120.500 -0.420 0.000 2.073 50 R HA -0.072 4.270 4.340 0.003 0.000 0.234 50 R C 2.230 178.283 176.300 -0.412 0.000 1.134 50 R CA 1.851 57.734 56.100 -0.360 0.000 0.952 50 R CB -1.679 28.288 30.300 -0.554 0.000 0.850 50 R HN 0.573 nan 8.270 nan 0.000 0.433 51 T N 0.835 115.063 114.554 -0.544 0.000 2.720 51 T HA -0.149 4.203 4.350 0.003 0.000 0.268 51 T C 1.944 176.438 174.700 -0.344 0.000 1.037 51 T CA 1.849 63.660 62.100 -0.480 0.000 1.144 51 T CB -0.304 68.210 68.868 -0.590 0.000 0.864 51 T HN 0.259 nan 8.240 nan 0.000 0.444 52 S N 0.642 116.147 115.700 -0.324 0.000 2.383 52 S HA -0.102 4.370 4.470 0.003 0.000 0.229 52 S C 1.959 176.374 174.600 -0.308 0.000 1.030 52 S CA 0.850 58.894 58.200 -0.260 0.000 1.002 52 S CB -0.155 62.916 63.200 -0.216 0.000 0.829 52 S HN 0.274 nan 8.310 nan 0.000 0.467 53 R N 0.193 120.412 120.500 -0.468 0.000 2.313 53 R HA 0.166 4.508 4.340 0.003 0.000 0.199 53 R C 1.579 177.473 176.300 -0.677 0.000 0.958 53 R CA 0.699 56.372 56.100 -0.712 0.000 1.047 53 R CB -0.819 28.681 30.300 -1.333 0.000 0.955 53 R HN 0.552 nan 8.270 nan 0.000 0.481 54 G N 1.213 109.772 108.800 -0.401 0.000 2.143 54 G HA2 -0.266 3.696 3.960 0.003 0.000 0.248 54 G HA3 -0.266 3.696 3.960 0.003 0.000 0.248 54 G C -0.175 174.707 174.900 -0.031 0.000 0.991 54 G CA -0.171 44.827 45.100 -0.171 0.000 0.689 54 G HN 0.167 nan 8.290 nan 0.000 0.522 55 F N 1.988 121.835 119.950 -0.171 0.000 2.412 55 F HA 0.452 4.981 4.527 0.003 0.000 0.348 55 F C -0.872 174.637 175.800 -0.484 0.000 1.102 55 F CA -3.060 54.736 58.000 -0.342 0.000 1.196 55 F CB 0.720 39.532 39.000 -0.313 0.000 1.144 55 F HN -0.054 nan 8.300 nan 0.000 0.541 56 P HA 0.261 nan 4.420 nan 0.000 0.278 56 P C -1.050 176.081 177.300 -0.282 0.000 1.238 56 P CA -0.182 62.591 63.100 -0.545 0.000 0.794 56 P CB 1.916 32.993 31.700 -1.039 0.000 0.955 57 V N 4.470 124.335 119.914 -0.081 0.000 2.462 57 V HA 0.355 4.477 4.120 0.003 0.000 0.288 57 V C 0.186 176.382 176.094 0.171 0.000 1.020 57 V CA -0.354 62.024 62.300 0.130 0.000 0.857 57 V CB 1.286 33.260 31.823 0.251 0.000 1.013 57 V HN 0.421 nan 8.190 nan 0.000 0.431 58 I N 5.501 126.189 120.570 0.197 0.000 2.441 58 I HA 0.673 4.845 4.170 0.003 0.000 0.295 58 I C -0.198 176.059 176.117 0.233 0.000 0.994 58 I CA -1.041 60.364 61.300 0.175 0.000 1.144 58 I CB 2.185 40.264 38.000 0.132 0.000 1.314 58 I HN 0.487 nan 8.210 nan 0.000 0.445 59 V N 2.402 122.426 119.914 0.184 0.000 2.769 59 V HA 0.909 5.031 4.120 0.003 0.000 0.312 59 V C -0.072 176.108 176.094 0.143 0.000 1.058 59 V CA -0.731 61.683 62.300 0.190 0.000 0.952 59 V CB 1.659 33.565 31.823 0.137 0.000 1.019 59 V HN 0.787 nan 8.190 nan 0.000 0.445 60 A N 4.815 127.723 122.820 0.146 0.000 2.258 60 A HA 0.795 5.116 4.320 0.003 0.000 0.316 60 A C -0.480 177.157 177.584 0.088 0.000 1.279 60 A CA -0.569 51.533 52.037 0.109 0.000 0.876 60 A CB 0.279 19.348 19.000 0.114 0.000 1.170 60 A HN 0.711 nan 8.150 nan 0.000 0.520 61 I N 3.350 123.957 120.570 0.061 0.000 2.331 61 I HA 0.371 4.543 4.170 0.003 0.000 0.292 61 I C -0.560 175.569 176.117 0.020 0.000 0.998 61 I CA -0.561 60.763 61.300 0.039 0.000 1.267 61 I CB 1.054 39.072 38.000 0.030 0.000 1.386 61 I HN 0.565 nan 8.210 nan 0.000 0.476 62 L N 6.782 128.009 121.223 0.007 0.000 2.404 62 L HA 0.432 4.774 4.340 0.003 0.000 0.272 62 L C -0.143 176.710 176.870 -0.028 0.000 0.980 62 L CA 0.109 54.939 54.840 -0.016 0.000 0.836 62 L CB 1.091 43.137 42.059 -0.021 0.000 1.238 62 L HN 0.659 nan 8.230 nan 0.000 0.408 63 D N 4.111 124.494 120.400 -0.028 0.000 2.800 63 D HA -0.137 4.505 4.640 0.003 0.000 0.232 63 D C 1.145 177.433 176.300 -0.021 0.000 1.137 63 D CA 1.947 55.930 54.000 -0.028 0.000 0.718 63 D CB -0.949 39.829 40.800 -0.037 0.000 1.084 63 D HN 1.463 nan 8.370 nan 0.000 0.432 64 G N -0.919 107.873 108.800 -0.014 0.000 2.196 64 G HA2 -0.350 3.612 3.960 0.003 0.000 0.268 64 G HA3 -0.350 3.612 3.960 0.003 0.000 0.268 64 G C 0.359 175.253 174.900 -0.010 0.000 0.975 64 G CA 0.955 46.049 45.100 -0.009 0.000 0.648 64 G HN 0.490 nan 8.290 nan 0.000 0.538 65 K N -0.218 120.174 120.400 -0.014 0.000 2.221 65 K HA 0.637 4.959 4.320 0.003 0.000 0.243 65 K C 0.135 176.738 176.600 0.004 0.000 0.968 65 K CA -0.927 55.350 56.287 -0.015 0.000 0.846 65 K CB 2.228 34.701 32.500 -0.045 0.000 1.141 65 K HN 0.055 nan 8.250 nan 0.000 0.434 66 V N 2.279 122.208 119.914 0.025 0.000 2.405 66 V HA 0.078 4.200 4.120 0.003 0.000 0.264 66 V C 1.037 177.193 176.094 0.104 0.000 1.048 66 V CA 0.158 62.502 62.300 0.072 0.000 0.966 66 V CB 0.449 32.321 31.823 0.083 0.000 1.015 66 V HN 0.903 nan 8.190 nan 0.000 0.477 67 A N 4.112 126.997 122.820 0.108 0.000 2.348 67 A HA 0.700 5.022 4.320 0.003 0.000 0.224 67 A C 0.950 178.664 177.584 0.217 0.000 1.227 67 A CA 0.590 52.707 52.037 0.134 0.000 0.885 67 A CB 0.174 19.223 19.000 0.081 0.000 0.933 67 A HN 1.095 nan 8.150 nan 0.000 0.506 68 G N -1.414 107.523 108.800 0.230 0.000 2.387 68 G HA2 0.510 4.472 3.960 0.003 0.000 0.294 68 G HA3 0.510 4.472 3.960 0.003 0.000 0.294 68 G C -1.225 173.875 174.900 0.333 0.000 1.509 68 G CA -0.039 45.212 45.100 0.252 0.000 0.806 68 G HN 1.040 nan 8.290 nan 0.000 0.546 69 Y N -1.559 118.862 120.300 0.201 0.000 2.638 69 Y HA 0.905 5.456 4.550 0.002 0.000 0.335 69 Y C -0.504 175.561 175.900 0.274 0.000 1.155 69 Y CA -1.018 57.212 58.100 0.217 0.000 1.046 69 Y CB 1.364 39.952 38.460 0.214 0.000 1.303 69 Y HN 1.687 nan 8.280 nan 0.000 0.460 70 A N 1.407 124.432 122.820 0.342 0.000 2.612 70 A HA 0.864 5.186 4.320 0.003 0.000 0.293 70 A C -1.174 176.613 177.584 0.338 0.000 1.075 70 A CA -0.020 52.149 52.037 0.221 0.000 0.680 70 A CB 1.541 20.622 19.000 0.134 0.000 1.279 70 A HN 1.551 nan 8.150 nan 0.000 0.411 71 S N -0.894 114.988 115.700 0.303 0.000 2.615 71 S HA 0.796 5.268 4.470 0.003 0.000 0.268 71 S C -1.800 172.925 174.600 0.209 0.000 1.146 71 S CA -0.123 58.199 58.200 0.203 0.000 0.818 71 S CB 1.053 64.471 63.200 0.364 0.000 1.111 71 S HN 1.906 nan 8.310 nan 0.000 0.465 72 Y N -0.634 119.690 120.300 0.040 0.000 2.615 72 Y HA 0.912 5.464 4.550 0.003 0.000 0.341 72 Y C -0.001 175.640 175.900 -0.433 0.000 1.089 72 Y CA -0.433 57.624 58.100 -0.071 0.000 1.049 72 Y CB 0.994 39.437 38.460 -0.029 0.000 1.296 72 Y HN 0.998 nan 8.280 nan 0.000 0.470 73 G N 0.040 108.711 108.800 -0.215 0.000 2.650 73 G HA2 0.264 4.225 3.960 0.003 0.000 0.310 73 G HA3 0.264 4.225 3.960 0.003 0.000 0.310 73 G C -1.796 172.935 174.900 -0.283 0.000 1.270 73 G CA -1.051 43.559 45.100 -0.815 0.000 0.810 73 G HN 0.610 nan 8.290 nan 0.000 0.493 74 D N -0.543 119.847 120.400 -0.016 0.000 2.506 74 D HA 0.065 4.707 4.640 0.003 0.000 0.234 74 D C 0.092 176.488 176.300 0.160 0.000 1.143 74 D CA 0.163 54.245 54.000 0.135 0.000 0.871 74 D CB 1.716 42.605 40.800 0.148 0.000 1.190 74 D HN 0.403 nan 8.370 nan 0.000 0.459 75 W N 3.010 124.291 121.300 -0.031 0.000 2.728 75 W HA 0.075 4.737 4.660 0.003 0.000 0.270 75 W C 0.002 176.435 176.519 -0.144 0.000 1.150 75 W CA 0.345 57.651 57.345 -0.065 0.000 1.518 75 W CB 0.566 30.006 29.460 -0.033 0.000 1.069 75 W HN 0.092 nan 8.180 nan 0.000 0.590 76 R N 0.852 121.111 120.500 -0.402 0.000 2.532 76 R HA 0.495 4.837 4.340 0.003 0.000 0.297 76 R C -0.650 175.486 176.300 -0.273 0.000 0.984 76 R CA -0.270 55.435 56.100 -0.658 0.000 0.884 76 R CB 1.187 30.576 30.300 -1.518 0.000 1.182 76 R HN -0.007 nan 8.270 nan 0.000 0.442 77 A N 4.302 126.980 122.820 -0.236 0.000 3.026 77 A HA 0.409 4.731 4.320 0.003 0.000 0.272 77 A C -0.806 176.410 177.584 -0.613 0.000 1.782 77 A CA 0.299 52.150 52.037 -0.309 0.000 1.451 77 A CB -0.797 17.994 19.000 -0.348 0.000 1.081 77 A HN 0.536 nan 8.150 nan 0.000 0.611 78 F N -0.653 119.345 119.950 0.080 0.000 2.628 78 F HA 0.237 4.766 4.527 0.003 0.000 0.309 78 F C 0.847 176.782 175.800 0.224 0.000 1.108 78 F CA -0.905 57.205 58.000 0.183 0.000 0.971 78 F CB 1.518 40.704 39.000 0.309 0.000 1.279 78 F HN 0.350 nan 8.300 nan 0.000 0.441 79 D N 1.902 122.478 120.400 0.293 0.000 2.190 79 D HA -0.140 4.502 4.640 0.003 0.000 0.200 79 D C 2.095 178.484 176.300 0.148 0.000 0.992 79 D CA 1.778 55.881 54.000 0.171 0.000 0.854 79 D CB 0.131 40.998 40.800 0.112 0.000 0.936 79 D HN 0.824 nan 8.370 nan 0.000 0.462 80 G N -1.292 107.607 108.800 0.164 0.000 2.559 80 G HA2 -0.223 3.739 3.960 0.003 0.000 0.216 80 G HA3 -0.223 3.739 3.960 0.003 0.000 0.216 80 G C 0.770 175.610 174.900 -0.100 0.000 1.126 80 G CA 0.250 45.337 45.100 -0.022 0.000 0.778 80 G HN 0.334 nan 8.290 nan 0.000 0.543 81 Y N -0.122 120.264 120.300 0.143 0.000 2.571 81 Y HA 0.308 4.860 4.550 0.003 0.000 0.275 81 Y C 2.304 178.269 175.900 0.107 0.000 1.179 81 Y CA -0.780 57.427 58.100 0.178 0.000 1.242 81 Y CB 0.192 38.806 38.460 0.257 0.000 1.126 81 Y HN 0.030 nan 8.280 nan 0.000 0.524 82 R N -0.187 120.359 120.500 0.077 0.000 2.153 82 R HA -0.200 4.142 4.340 0.003 0.000 0.252 82 R C 0.613 176.829 176.300 -0.140 0.000 1.158 82 R CA 1.673 57.713 56.100 -0.101 0.000 0.975 82 R CB -0.345 29.729 30.300 -0.376 0.000 0.871 82 R HN 0.499 nan 8.270 nan 0.000 0.450 83 H N -0.761 118.420 119.070 0.185 0.000 2.524 83 H HA 0.205 4.763 4.556 0.003 0.000 0.280 83 H C -0.043 175.387 175.328 0.170 0.000 1.018 83 H CA 0.322 56.468 56.048 0.163 0.000 1.165 83 H CB 0.497 30.339 29.762 0.132 0.000 1.411 83 H HN -0.014 nan 8.280 nan 0.000 0.569 84 T N 2.536 117.253 114.554 0.272 0.000 2.824 84 T HA 0.497 4.849 4.350 0.003 0.000 0.282 84 T C 0.267 175.079 174.700 0.185 0.000 0.993 84 T CA -0.856 61.385 62.100 0.235 0.000 0.967 84 T CB 2.072 71.183 68.868 0.405 0.000 0.960 84 T HN 0.090 nan 8.240 nan 0.000 0.441 85 R N 1.850 122.366 120.500 0.026 0.000 2.686 85 R HA 0.445 4.787 4.340 0.003 0.000 0.283 85 R C -0.667 175.632 176.300 -0.000 0.000 0.978 85 R CA -0.844 55.238 56.100 -0.029 0.000 0.897 85 R CB 2.175 32.284 30.300 -0.318 0.000 1.192 85 R HN 0.716 nan 8.270 nan 0.000 0.457 86 E N 3.292 123.549 120.200 0.095 0.000 2.156 86 E HA 0.157 4.509 4.350 0.003 0.000 0.279 86 E C -0.545 176.163 176.600 0.180 0.000 0.965 86 E CA -0.527 55.943 56.400 0.116 0.000 0.789 86 E CB 0.694 30.501 29.700 0.178 0.000 1.098 86 E HN 0.575 nan 8.360 nan 0.000 0.397 87 H N 1.187 120.299 119.070 0.071 0.000 2.525 87 H HA 0.604 5.161 4.556 0.003 0.000 0.340 87 H C -1.125 174.236 175.328 0.056 0.000 1.168 87 H CA -0.952 55.173 56.048 0.129 0.000 1.247 87 H CB 1.543 31.395 29.762 0.151 0.000 1.568 87 H HN 0.251 nan 8.280 nan 0.000 0.536 88 S N 0.901 116.588 115.700 -0.022 0.000 2.540 88 S HA 0.492 4.964 4.470 0.003 0.000 0.275 88 S C -0.915 173.532 174.600 -0.255 0.000 1.123 88 S CA -0.760 57.298 58.200 -0.237 0.000 0.907 88 S CB 1.965 65.157 63.200 -0.013 0.000 1.081 88 S HN 0.528 nan 8.310 nan 0.000 0.476 89 V N 3.129 122.708 119.914 -0.558 0.000 2.577 89 V HA 0.539 4.661 4.120 0.003 0.000 0.303 89 V C -1.837 173.821 176.094 -0.727 0.000 1.042 89 V CA -0.640 61.401 62.300 -0.433 0.000 0.872 89 V CB 1.328 33.034 31.823 -0.195 0.000 0.998 89 V HN 0.907 nan 8.190 nan 0.000 0.423 90 Y N 2.849 122.951 120.300 -0.330 0.000 2.391 90 Y HA 0.741 5.293 4.550 0.002 0.000 0.341 90 Y C -0.198 175.629 175.900 -0.122 0.000 0.965 90 Y CA -1.063 56.874 58.100 -0.272 0.000 1.067 90 Y CB 2.229 40.425 38.460 -0.439 0.000 1.199 90 Y HN 0.356 nan 8.280 nan 0.000 0.450 91 V N 2.908 122.880 119.914 0.098 0.000 2.495 91 V HA 0.205 4.327 4.120 0.003 0.000 0.298 91 V C -0.017 176.171 176.094 0.156 0.000 1.031 91 V CA -1.008 61.367 62.300 0.126 0.000 0.871 91 V CB 1.321 33.192 31.823 0.081 0.000 0.988 91 V HN 0.756 nan 8.190 nan 0.000 0.432 92 H N 5.003 124.140 119.070 0.112 0.000 3.001 92 H HA 0.017 4.575 4.556 0.003 0.000 0.334 92 H C 1.397 176.767 175.328 0.070 0.000 1.034 92 H CA 0.726 56.832 56.048 0.097 0.000 1.420 92 H CB 1.064 30.883 29.762 0.095 0.000 1.405 92 H HN 0.832 nan 8.280 nan 0.000 0.593 93 K N 3.284 123.655 120.400 -0.049 0.000 2.160 93 K HA -0.160 4.162 4.320 0.003 0.000 0.206 93 K C 0.094 176.809 176.600 0.193 0.000 1.047 93 K CA 1.851 58.170 56.287 0.053 0.000 0.930 93 K CB 0.217 32.688 32.500 -0.049 0.000 0.720 93 K HN 0.446 nan 8.250 nan 0.000 0.450 94 D N 0.385 121.055 120.400 0.450 0.000 2.395 94 D HA 0.157 4.799 4.640 0.003 0.000 0.226 94 D C 0.204 176.607 176.300 0.172 0.000 1.146 94 D CA 0.262 54.407 54.000 0.241 0.000 0.830 94 D CB 1.111 42.020 40.800 0.182 0.000 0.958 94 D HN 0.420 nan 8.370 nan 0.000 0.501 95 A N 0.473 123.413 122.820 0.199 0.000 2.592 95 A HA 0.152 4.474 4.320 0.003 0.000 0.290 95 A C 0.600 178.262 177.584 0.130 0.000 0.998 95 A CA -0.434 51.731 52.037 0.213 0.000 0.983 95 A CB 0.708 19.828 19.000 0.199 0.000 1.240 95 A HN -0.136 nan 8.150 nan 0.000 0.535 96 R N -0.626 119.877 120.500 0.004 0.000 2.637 96 R HA 0.502 4.843 4.340 0.003 0.000 0.269 96 R C 1.204 177.329 176.300 -0.293 0.000 1.089 96 R CA 0.418 56.473 56.100 -0.076 0.000 1.177 96 R CB -0.015 30.261 30.300 -0.039 0.000 1.091 96 R HN 1.059 nan 8.270 nan 0.000 0.540 97 G N 0.653 109.326 108.800 -0.212 0.000 2.148 97 G HA2 -0.242 3.720 3.960 0.003 0.000 0.254 97 G HA3 -0.242 3.720 3.960 0.003 0.000 0.254 97 G C 0.269 174.997 174.900 -0.285 0.000 0.981 97 G CA 0.323 45.272 45.100 -0.252 0.000 0.670 97 G HN 0.666 nan 8.290 nan 0.000 0.528 98 H N -0.540 118.544 119.070 0.023 0.000 2.672 98 H HA 0.374 4.930 4.556 0.001 0.000 0.277 98 H C 2.039 177.379 175.328 0.020 0.000 1.074 98 H CA 0.385 56.446 56.048 0.021 0.000 1.173 98 H CB 0.480 30.256 29.762 0.023 0.000 1.558 98 H HN 1.294 nan 8.280 nan 0.000 0.539 99 G N 1.433 110.289 108.800 0.095 0.000 2.162 99 G HA2 -0.314 3.648 3.960 0.003 0.000 0.260 99 G HA3 -0.314 3.648 3.960 0.003 0.000 0.260 99 G C 1.340 176.279 174.900 0.064 0.000 0.976 99 G CA 0.579 45.717 45.100 0.064 0.000 0.655 99 G HN 0.445 nan 8.290 nan 0.000 0.533 100 I N 0.873 121.495 120.570 0.087 0.000 2.208 100 I HA -0.101 4.071 4.170 0.003 0.000 0.245 100 I C 3.033 179.180 176.117 0.050 0.000 1.097 100 I CA 1.676 63.023 61.300 0.080 0.000 1.363 100 I CB -0.618 37.446 38.000 0.107 0.000 1.051 100 I HN 0.288 nan 8.210 nan 0.000 0.413 101 G N 0.969 109.786 108.800 0.028 0.000 2.491 101 G HA2 -0.324 3.638 3.960 0.003 0.000 0.218 101 G HA3 -0.324 3.638 3.960 0.003 0.000 0.218 101 G C 1.717 176.603 174.900 -0.023 0.000 1.180 101 G CA 1.058 46.152 45.100 -0.009 0.000 0.774 101 G HN 0.329 nan 8.290 nan 0.000 0.562 102 K N 0.218 120.609 120.400 -0.015 0.000 2.097 102 K HA -0.020 4.302 4.320 0.003 0.000 0.205 102 K C 2.711 179.315 176.600 0.006 0.000 1.050 102 K CA 0.759 57.035 56.287 -0.017 0.000 0.938 102 K CB -0.118 32.379 32.500 -0.005 0.000 0.718 102 K HN 0.210 nan 8.250 nan 0.000 0.442 103 R N 0.392 120.907 120.500 0.024 0.000 2.092 103 R HA 0.002 4.344 4.340 0.003 0.000 0.231 103 R C 1.108 177.436 176.300 0.046 0.000 1.119 103 R CA 0.527 56.649 56.100 0.037 0.000 0.970 103 R CB -0.285 30.043 30.300 0.046 0.000 0.864 103 R HN 0.142 nan 8.270 nan 0.000 0.440 107 A N 1.206 124.072 122.820 0.077 0.000 1.933 107 A HA -0.007 4.315 4.320 0.003 0.000 0.218 107 A C 1.761 179.436 177.584 0.151 0.000 1.175 107 A CA 1.539 53.640 52.037 0.106 0.000 0.628 107 A CB -0.620 18.442 19.000 0.103 0.000 0.814 107 A HN 0.378 nan 8.150 nan 0.000 0.444 108 L N -0.752 120.562 121.223 0.151 0.000 2.109 108 L HA -0.121 4.221 4.340 0.003 0.000 0.207 108 L C 2.439 179.435 176.870 0.211 0.000 1.086 108 L CA 0.994 55.973 54.840 0.232 0.000 0.760 108 L CB -0.507 41.694 42.059 0.237 0.000 0.910 108 L HN 0.362 nan 8.230 nan 0.000 0.437 109 I N 0.010 120.634 120.570 0.091 0.000 2.226 109 I HA -0.300 3.872 4.170 0.003 0.000 0.245 109 I C 2.100 178.251 176.117 0.058 0.000 1.100 109 I CA 1.228 62.542 61.300 0.024 0.000 1.374 109 I CB -0.371 37.619 38.000 -0.016 0.000 1.057 109 I HN 0.273 nan 8.210 nan 0.000 0.413 110 D N -0.384 120.069 120.400 0.089 0.000 2.117 110 D HA -0.227 4.415 4.640 0.003 0.000 0.197 110 D C 2.059 178.433 176.300 0.124 0.000 0.987 110 D CA 1.282 55.333 54.000 0.085 0.000 0.829 110 D CB -0.501 40.349 40.800 0.083 0.000 0.961 110 D HN 0.409 nan 8.370 nan 0.000 0.460 111 H N 0.887 120.030 119.070 0.122 0.000 2.357 111 H HA 0.042 4.600 4.556 0.003 0.000 0.301 111 H C 1.875 177.330 175.328 0.212 0.000 1.082 111 H CA 1.594 57.745 56.048 0.171 0.000 1.342 111 H CB 0.117 30.006 29.762 0.212 0.000 1.389 111 H HN 0.048 nan 8.280 nan 0.000 0.511 112 A N 0.563 123.607 122.820 0.374 0.000 1.883 112 A HA -0.120 4.202 4.320 0.003 0.000 0.217 112 A C 2.805 180.423 177.584 0.056 0.000 1.186 112 A CA 1.675 53.809 52.037 0.162 0.000 0.624 112 A CB -1.385 17.553 19.000 -0.104 0.000 0.822 112 A HN 0.553 nan 8.150 nan 0.000 0.444 113 G N -1.023 107.792 108.800 0.025 0.000 2.462 113 G HA2 0.069 4.031 3.960 0.003 0.000 0.220 113 G HA3 0.069 4.031 3.960 0.003 0.000 0.220 113 G C 1.210 176.110 174.900 0.000 0.000 1.121 113 G CA 1.198 46.298 45.100 -0.001 0.000 0.758 113 G HN 0.851 nan 8.290 nan 0.000 0.559 114 G N -0.551 108.239 108.800 -0.016 0.000 3.233 114 G HA2 0.113 4.075 3.960 0.003 0.000 0.234 114 G HA3 0.113 4.075 3.960 0.003 0.000 0.234 114 G C 0.737 175.603 174.900 -0.057 0.000 1.137 114 G CA -0.012 45.061 45.100 -0.045 0.000 0.763 114 G HN 0.373 nan 8.290 nan 0.000 0.549 115 N N 0.880 119.576 118.700 -0.007 0.000 2.401 115 N HA 0.120 4.862 4.740 0.003 0.000 0.264 115 N C 0.193 175.787 175.510 0.140 0.000 1.238 115 N CA -0.230 52.859 53.050 0.065 0.000 0.889 115 N CB 0.026 38.617 38.487 0.173 0.000 1.196 115 N HN 0.015 nan 8.380 nan 0.000 0.511 116 D N -0.609 119.852 120.400 0.103 0.000 2.772 116 D HA -0.168 4.474 4.640 0.003 0.000 0.233 116 D C -1.276 175.152 176.300 0.213 0.000 1.143 116 D CA 0.562 54.645 54.000 0.140 0.000 0.700 116 D CB -1.140 39.767 40.800 0.178 0.000 1.076 116 D HN 0.059 nan 8.370 nan 0.000 0.430 117 V N 1.483 121.481 119.914 0.139 0.000 2.370 117 V HA 0.198 4.320 4.120 0.003 0.000 0.279 117 V C 1.397 177.549 176.094 0.097 0.000 1.029 117 V CA -0.372 61.996 62.300 0.113 0.000 0.870 117 V CB 1.577 33.373 31.823 -0.045 0.000 0.984 117 V HN 0.345 nan 8.190 nan 0.000 0.451 118 H N 3.898 122.989 119.070 0.034 0.000 2.431 118 H HA 0.267 4.825 4.556 0.003 0.000 0.295 118 H C -0.052 175.245 175.328 -0.052 0.000 1.038 118 H CA 0.845 56.880 56.048 -0.022 0.000 1.360 118 H CB 1.126 30.881 29.762 -0.011 0.000 1.433 118 H HN 0.422 nan 8.280 nan 0.000 0.536 119 V N 2.085 121.943 119.914 -0.094 0.000 2.760 119 V HA 0.275 4.397 4.120 0.003 0.000 0.309 119 V C -0.551 175.444 176.094 -0.164 0.000 1.077 119 V CA -0.743 61.437 62.300 -0.200 0.000 0.910 119 V CB 2.654 34.390 31.823 -0.145 0.000 1.008 119 V HN 0.129 nan 8.190 nan 0.000 0.424 120 L N 5.091 126.194 121.223 -0.199 0.000 2.307 120 L HA 0.610 4.952 4.340 0.003 0.000 0.284 120 L C -1.001 175.886 176.870 0.028 0.000 1.023 120 L CA -0.588 54.196 54.840 -0.095 0.000 0.810 120 L CB 1.748 43.747 42.059 -0.100 0.000 1.231 120 L HN 0.405 nan 8.230 nan 0.000 0.423 121 I N 2.689 123.258 120.570 -0.003 0.000 2.474 121 I HA 0.566 4.738 4.170 0.003 0.000 0.294 121 I C 0.146 176.274 176.117 0.019 0.000 1.005 121 I CA -0.520 60.688 61.300 -0.154 0.000 1.113 121 I CB 1.785 39.288 38.000 -0.829 0.000 1.289 121 I HN 0.561 nan 8.210 nan 0.000 0.436 122 A N 4.861 127.659 122.820 -0.035 0.000 2.331 122 A HA 0.864 5.186 4.320 0.003 0.000 0.320 122 A C -0.390 177.040 177.584 -0.257 0.000 1.138 122 A CA -0.603 51.277 52.037 -0.262 0.000 0.790 122 A CB 1.401 20.097 19.000 -0.507 0.000 1.206 122 A HN 0.805 nan 8.150 nan 0.000 0.470 123 A N 3.276 125.933 122.820 -0.271 0.000 2.316 123 A HA 0.669 4.990 4.320 0.003 0.000 0.324 123 A C -0.540 176.872 177.584 -0.288 0.000 1.375 123 A CA -0.228 51.675 52.037 -0.223 0.000 0.882 123 A CB -0.278 18.593 19.000 -0.216 0.000 1.152 123 A HN 0.707 nan 8.150 nan 0.000 0.512 124 I N 1.314 121.746 120.570 -0.231 0.000 2.441 124 I HA 0.279 4.451 4.170 0.003 0.000 0.295 124 I C 0.350 176.458 176.117 -0.014 0.000 0.994 124 I CA -0.822 60.372 61.300 -0.177 0.000 1.144 124 I CB 1.780 39.635 38.000 -0.243 0.000 1.314 124 I HN 0.537 nan 8.210 nan 0.000 0.445 125 E N 4.170 124.431 120.200 0.103 0.000 2.417 125 E HA 0.024 4.376 4.350 0.003 0.000 0.261 125 E C 0.880 177.580 176.600 0.167 0.000 1.000 125 E CA 0.155 56.732 56.400 0.295 0.000 0.919 125 E CB 1.346 31.258 29.700 0.352 0.000 0.955 125 E HN 0.777 nan 8.360 nan 0.000 0.455 126 A N 5.963 128.893 122.820 0.184 0.000 1.958 126 A HA -0.224 4.097 4.320 0.003 0.000 0.221 126 A C 1.528 179.160 177.584 0.080 0.000 1.178 126 A CA 1.580 53.685 52.037 0.114 0.000 0.642 126 A CB -0.162 18.914 19.000 0.126 0.000 0.816 126 A HN 0.602 nan 8.150 nan 0.000 0.453 127 E N -0.025 120.228 120.200 0.089 0.000 2.481 127 E HA -0.029 4.323 4.350 0.003 0.000 0.195 127 E C 0.229 176.860 176.600 0.052 0.000 1.047 127 E CA -0.093 56.345 56.400 0.063 0.000 0.867 127 E CB -0.392 29.345 29.700 0.062 0.000 0.858 127 E HN 0.513 nan 8.360 nan 0.000 0.513 128 N N 1.965 120.699 118.700 0.058 0.000 2.671 128 N HA -0.006 4.735 4.740 0.003 0.000 0.274 128 N C 0.375 175.900 175.510 0.024 0.000 1.188 128 N CA 0.226 53.301 53.050 0.042 0.000 1.065 128 N CB 0.252 38.765 38.487 0.044 0.000 1.415 128 N HN -0.134 nan 8.380 nan 0.000 0.511 129 T N 0.928 115.496 114.554 0.023 0.000 2.788 129 T HA -0.134 4.218 4.350 0.003 0.000 0.268 129 T C 1.834 176.546 174.700 0.019 0.000 1.044 129 T CA 1.518 63.630 62.100 0.019 0.000 1.139 129 T CB -0.044 68.835 68.868 0.017 0.000 0.867 129 T HN 0.577 nan 8.240 nan 0.000 0.454 130 A N 1.146 123.976 122.820 0.017 0.000 1.883 130 A HA -0.124 4.197 4.320 0.003 0.000 0.217 130 A C 2.594 180.193 177.584 0.026 0.000 1.186 130 A CA 2.177 54.223 52.037 0.015 0.000 0.624 130 A CB -1.156 17.848 19.000 0.007 0.000 0.822 130 A HN 0.449 nan 8.150 nan 0.000 0.444 131 S N -0.565 115.153 115.700 0.029 0.000 2.356 131 S HA -0.113 4.359 4.470 0.003 0.000 0.223 131 S C 1.919 176.600 174.600 0.135 0.000 1.032 131 S CA 1.390 59.631 58.200 0.068 0.000 1.005 131 S CB -0.533 62.677 63.200 0.016 0.000 0.867 131 S HN 0.472 nan 8.310 nan 0.000 0.449 132 I N 1.348 121.940 120.570 0.036 0.000 2.163 132 I HA -0.204 3.968 4.170 0.003 0.000 0.243 132 I C 2.740 178.900 176.117 0.071 0.000 1.085 132 I CA 1.305 62.615 61.300 0.017 0.000 1.347 132 I CB -0.343 37.655 38.000 -0.003 0.000 1.044 132 I HN 0.273 nan 8.210 nan 0.000 0.408 133 R N 0.162 120.696 120.500 0.056 0.000 2.115 133 R HA -0.154 4.188 4.340 0.003 0.000 0.230 133 R C 2.255 178.588 176.300 0.056 0.000 1.111 133 R CA 1.083 57.214 56.100 0.051 0.000 0.976 133 R CB -0.593 29.726 30.300 0.032 0.000 0.870 133 R HN 0.287 nan 8.270 nan 0.000 0.445 134 L N 0.476 121.730 121.223 0.052 0.000 2.027 134 L HA -0.134 4.208 4.340 0.003 0.000 0.206 134 L C 1.822 178.674 176.870 -0.029 0.000 1.074 134 L CA 1.942 56.779 54.840 -0.005 0.000 0.745 134 L CB -0.627 41.400 42.059 -0.054 0.000 0.898 134 L HN 0.076 nan 8.230 nan 0.000 0.433 135 H N -0.048 118.982 119.070 -0.067 0.000 2.353 135 H HA -0.087 4.471 4.556 0.003 0.000 0.300 135 H C 2.155 177.576 175.328 0.154 0.000 1.090 135 H CA 1.892 57.884 56.048 -0.094 0.000 1.327 135 H CB -0.081 29.464 29.762 -0.362 0.000 1.383 135 H HN 0.490 nan 8.280 nan 0.000 0.508 136 E N 0.075 120.405 120.200 0.217 0.000 2.118 136 E HA -0.171 4.181 4.350 0.003 0.000 0.195 136 E C 2.181 178.856 176.600 0.126 0.000 0.992 136 E CA 1.360 57.861 56.400 0.169 0.000 0.804 136 E CB -0.104 29.658 29.700 0.102 0.000 0.741 136 E HN 0.513 nan 8.360 nan 0.000 0.458 137 S N 0.377 116.134 115.700 0.095 0.000 2.507 137 S HA -0.041 4.431 4.470 0.003 0.000 0.235 137 S C 1.596 176.237 174.600 0.069 0.000 0.988 137 S CA 0.543 58.780 58.200 0.061 0.000 0.944 137 S CB -0.033 63.189 63.200 0.036 0.000 0.762 137 S HN 0.181 nan 8.310 nan 0.000 0.526 138 L N 0.551 121.850 121.223 0.127 0.000 2.910 138 L HA 0.417 4.759 4.340 0.003 0.000 0.252 138 L C 1.581 178.512 176.870 0.102 0.000 1.195 138 L CA 0.244 55.164 54.840 0.133 0.000 1.003 138 L CB 0.143 42.319 42.059 0.194 0.000 1.328 138 L HN 0.556 nan 8.230 nan 0.000 0.540 139 G N -0.338 108.514 108.800 0.086 0.000 2.175 139 G HA2 -0.301 3.661 3.960 0.003 0.000 0.244 139 G HA3 -0.301 3.661 3.960 0.003 0.000 0.244 139 G C 0.184 175.055 174.900 -0.048 0.000 0.982 139 G CA -0.425 44.664 45.100 -0.018 0.000 0.641 139 G HN 0.152 nan 8.290 nan 0.000 0.527 140 F N 1.261 121.216 119.950 0.009 0.000 2.506 140 F HA 0.526 5.056 4.527 0.004 0.000 0.351 140 F C 1.216 177.019 175.800 0.006 0.000 1.136 140 F CA 0.250 58.263 58.000 0.020 0.000 1.298 140 F CB 0.657 39.720 39.000 0.105 0.000 1.145 140 F HN 0.166 nan 8.300 nan 0.000 0.593 141 R N 1.930 122.512 120.500 0.136 0.000 2.637 141 R HA 0.589 4.931 4.340 0.003 0.000 0.291 141 R C -1.587 174.757 176.300 0.072 0.000 0.963 141 R CA -0.774 55.367 56.100 0.069 0.000 0.901 141 R CB 1.482 31.785 30.300 0.005 0.000 1.160 141 R HN 0.486 nan 8.270 nan 0.000 0.457 142 V N 5.137 125.078 119.914 0.045 0.000 2.521 142 V HA -0.007 4.115 4.120 0.003 0.000 0.286 142 V C 1.206 177.304 176.094 0.006 0.000 1.034 142 V CA 0.071 62.385 62.300 0.022 0.000 1.045 142 V CB 1.293 33.122 31.823 0.009 0.000 0.974 142 V HN 0.723 nan 8.190 nan 0.000 0.480 143 V N 4.176 124.092 119.914 0.003 0.000 2.426 143 V HA 0.426 4.548 4.120 0.003 0.000 0.242 143 V C 1.075 177.145 176.094 -0.040 0.000 1.036 143 V CA 1.611 63.907 62.300 -0.006 0.000 1.044 143 V CB -0.060 31.773 31.823 0.016 0.000 0.688 143 V HN 1.039 nan 8.190 nan 0.000 0.462 144 G N -0.531 108.232 108.800 -0.062 0.000 2.441 144 G HA2 0.529 4.491 3.960 0.003 0.000 0.294 144 G HA3 0.529 4.491 3.960 0.003 0.000 0.294 144 G C -1.558 173.250 174.900 -0.153 0.000 1.393 144 G CA -0.789 44.222 45.100 -0.148 0.000 0.796 144 G HN 0.165 nan 8.290 nan 0.000 0.494 145 R N -0.041 120.338 120.500 -0.203 0.000 2.451 145 R HA 0.625 4.966 4.340 0.003 0.000 0.307 145 R C -1.400 174.816 176.300 -0.140 0.000 0.965 145 R CA -0.695 55.354 56.100 -0.085 0.000 0.865 145 R CB 0.750 31.040 30.300 -0.016 0.000 1.174 145 R HN 0.265 nan 8.270 nan 0.000 0.455 146 F N 2.065 122.051 119.950 0.059 0.000 2.420 146 F HA 0.241 4.769 4.527 0.003 0.000 0.352 146 F C 0.992 176.829 175.800 0.061 0.000 1.108 146 F CA -0.114 57.921 58.000 0.059 0.000 1.162 146 F CB 1.899 40.945 39.000 0.077 0.000 1.118 146 F HN 0.372 nan 8.300 nan 0.000 0.510 147 S N 3.105 118.907 115.700 0.171 0.000 2.465 147 S HA 0.168 4.640 4.470 0.003 0.000 0.279 147 S C 0.180 174.783 174.600 0.005 0.000 1.201 147 S CA -0.427 57.816 58.200 0.071 0.000 1.053 147 S CB -0.208 62.992 63.200 0.000 0.000 0.953 147 S HN 0.752 nan 8.310 nan 0.000 0.488 148 E N 1.679 121.879 120.200 0.001 0.000 2.328 148 E HA -0.180 4.172 4.350 0.003 0.000 0.233 148 E C 0.755 177.298 176.600 -0.096 0.000 1.219 148 E CA 0.657 56.989 56.400 -0.113 0.000 0.717 148 E CB -2.360 26.990 29.700 -0.583 0.000 1.210 148 E HN 0.659 nan 8.360 nan 0.000 0.381 149 V N -3.094 116.890 119.914 0.116 0.000 3.406 149 V HA 0.237 4.359 4.120 0.003 0.000 0.263 149 V C 1.063 177.327 176.094 0.283 0.000 1.172 149 V CA 0.973 63.370 62.300 0.162 0.000 1.140 149 V CB 0.638 32.568 31.823 0.179 0.000 0.784 149 V HN 0.314 nan 8.190 nan 0.000 0.467 150 G N -1.099 107.843 108.800 0.237 0.000 2.630 150 G HA2 0.596 4.558 3.960 0.003 0.000 0.296 150 G HA3 0.596 4.558 3.960 0.003 0.000 0.296 150 G C -1.229 173.609 174.900 -0.104 0.000 1.285 150 G CA -0.158 44.928 45.100 -0.023 0.000 0.958 150 G HN 0.190 nan 8.290 nan 0.000 0.479 151 T N -0.647 113.761 114.554 -0.244 0.000 2.993 151 T HA 0.666 5.018 4.350 0.003 0.000 0.312 151 T C -1.194 173.258 174.700 -0.413 0.000 1.115 151 T CA -0.641 61.282 62.100 -0.294 0.000 1.027 151 T CB 1.454 70.145 68.868 -0.294 0.000 1.116 151 T HN 0.721 nan 8.240 nan 0.000 0.464 152 K N 3.063 123.187 120.400 -0.460 0.000 2.610 152 K HA 0.448 4.770 4.320 0.003 0.000 0.278 152 K C -0.946 175.383 176.600 -0.453 0.000 0.964 152 K CA -0.727 55.202 56.287 -0.598 0.000 0.859 152 K CB 0.757 32.724 32.500 -0.889 0.000 1.434 152 K HN 0.514 nan 8.250 nan 0.000 0.410 153 F N 0.867 120.721 119.950 -0.160 0.000 3.084 153 F HA -0.202 4.327 4.527 0.004 0.000 0.286 153 F C 0.923 176.631 175.800 -0.152 0.000 0.855 153 F CA 1.592 59.512 58.000 -0.134 0.000 1.091 153 F CB -2.128 36.801 39.000 -0.118 0.000 1.177 153 F HN 0.953 nan 8.300 nan 0.000 0.542 154 G N 0.210 108.959 108.800 -0.085 0.000 2.176 154 G HA2 -0.290 3.672 3.960 0.003 0.000 0.252 154 G HA3 -0.290 3.672 3.960 0.003 0.000 0.252 154 G C 0.239 175.010 174.900 -0.216 0.000 1.024 154 G CA 0.327 45.334 45.100 -0.155 0.000 0.755 154 G HN 0.941 nan 8.290 nan 0.000 0.507 155 R N -2.024 118.336 120.500 -0.233 0.000 2.774 155 R HA 0.624 4.966 4.340 0.003 0.000 0.272 155 R C -0.496 175.648 176.300 -0.259 0.000 1.000 155 R CA -1.499 54.459 56.100 -0.236 0.000 0.906 155 R CB 1.101 31.361 30.300 -0.068 0.000 1.227 155 R HN 0.120 nan 8.270 nan 0.000 0.468 156 W N 1.906 123.156 121.300 -0.083 0.000 2.190 156 W HA 0.371 5.033 4.660 0.003 0.000 0.330 156 W C -0.188 176.249 176.519 -0.138 0.000 1.299 156 W CA -0.566 56.716 57.345 -0.105 0.000 1.215 156 W CB 0.770 30.201 29.460 -0.049 0.000 1.147 156 W HN 0.185 nan 8.180 nan 0.000 0.563 157 L N 3.178 124.454 121.223 0.090 0.000 2.362 157 L HA 0.392 4.734 4.340 0.003 0.000 0.271 157 L C -0.583 176.336 176.870 0.081 0.000 1.002 157 L CA -1.146 53.641 54.840 -0.089 0.000 0.818 157 L CB 1.536 43.225 42.059 -0.617 0.000 1.298 157 L HN 0.247 nan 8.230 nan 0.000 0.420 158 D N 1.824 122.339 120.400 0.191 0.000 2.229 158 D HA 0.567 5.209 4.640 0.003 0.000 0.249 158 D C -0.941 175.630 176.300 0.451 0.000 1.027 158 D CA -0.196 53.972 54.000 0.280 0.000 0.923 158 D CB 2.335 43.243 40.800 0.181 0.000 1.174 158 D HN 0.089 nan 8.370 nan 0.000 0.443 159 L N 1.165 122.652 121.223 0.440 0.000 2.343 159 L HA 0.385 4.727 4.340 0.003 0.000 0.278 159 L C -0.689 176.354 176.870 0.288 0.000 0.996 159 L CA -0.158 54.890 54.840 0.346 0.000 0.831 159 L CB 1.645 43.828 42.059 0.206 0.000 1.232 159 L HN 0.202 nan 8.230 nan 0.000 0.413 160 T N 4.544 119.190 114.554 0.153 0.000 2.749 160 T HA 0.439 4.791 4.350 0.003 0.000 0.287 160 T C -0.161 174.563 174.700 0.040 0.000 0.970 160 T CA -0.178 61.975 62.100 0.088 0.000 0.980 160 T CB 0.321 69.207 68.868 0.030 0.000 0.924 160 T HN 0.649 nan 8.240 nan 0.000 0.456 164 L N 1.507 122.467 121.223 -0.439 0.000 2.441 164 L HA 0.482 4.824 4.340 0.003 0.000 0.270 164 L C -1.206 175.381 176.870 -0.472 0.000 0.973 164 L CA -0.368 54.046 54.840 -0.711 0.000 0.842 164 L CB 1.711 42.849 42.059 -1.535 0.000 1.239 164 L HN 0.644 nan 8.230 nan 0.000 0.406 165 K N 5.237 125.408 120.400 -0.381 0.000 2.234 165 K HA 0.550 4.872 4.320 0.003 0.000 0.282 165 K C -0.995 175.398 176.600 -0.345 0.000 1.039 165 K CA -0.460 55.586 56.287 -0.401 0.000 0.928 165 K CB 0.676 32.976 32.500 -0.333 0.000 1.039 165 K HN 0.745 nan 8.250 nan 0.000 0.470 166 L N 0.000 121.017 121.223 -0.344 0.000 2.949 166 L HA 0.000 4.342 4.340 0.003 0.000 0.249 166 L CA 0.000 54.719 54.840 -0.201 0.000 0.813 166 L CB 0.000 41.967 42.059 -0.154 0.000 0.961 166 L HN 0.000 nan 8.230 nan 0.000 0.502