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 3bkc_1_H DATA FIRST_RESID 2 DATA SEQUENCE VTLKESGPGL LKPSQTLSLT cSFSGFSIRT SKVSWIRQPS GKGLEWLAHI DATA SEQUENCE YWDDDKRYNP SLESRLTISK DTSRDMVFMK VDTADTATYY cARRGFYGFD DATA SEQUENCE YWGQGTTLTV SSAKTTAPSV YPLAPVCGDT TGSSVTLGcL VKGYFPEPVT DATA SEQUENCE LTWNSGSLSS GVHTFPAVLQ SDLYTLSSSV TVTSSTWPSE SITcNVAHPA DATA SEQUENCE SSTKVDKKIV PR 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.016 176.094 -0.129 0.000 1.182 2 V CA 0.000 62.163 62.300 -0.228 0.000 1.235 2 V CB 0.000 31.252 31.823 -0.951 0.000 1.184 3 T N 2.860 117.427 114.554 0.021 0.000 2.900 3 T HA 0.896 5.204 4.350 -0.071 0.000 0.295 3 T C -1.100 173.622 174.700 0.037 0.000 1.044 3 T CA -0.822 61.306 62.100 0.046 0.000 0.995 3 T CB 2.066 70.957 68.868 0.038 0.000 1.072 3 T HN 0.525 nan 8.240 nan 0.000 0.473 4 L N 1.665 122.875 121.223 -0.022 0.000 2.385 4 L HA 0.680 4.977 4.340 -0.071 0.000 0.273 4 L C -0.377 176.397 176.870 -0.159 0.000 0.990 4 L CA -0.999 53.702 54.840 -0.232 0.000 0.821 4 L CB 2.226 44.133 42.059 -0.254 0.000 1.279 4 L HN 0.751 nan 8.230 nan 0.000 0.412 5 K N 2.468 122.735 120.400 -0.221 0.000 2.545 5 K HA 0.427 4.705 4.320 -0.071 0.000 0.252 5 K C -1.035 175.509 176.600 -0.094 0.000 0.948 5 K CA -0.562 55.663 56.287 -0.103 0.000 0.827 5 K CB 1.882 34.346 32.500 -0.060 0.000 1.128 5 K HN 0.524 nan 8.250 nan 0.000 0.429 6 E N 1.371 121.565 120.200 -0.010 0.000 2.283 6 E HA 0.221 4.529 4.350 -0.071 0.000 0.278 6 E C -0.838 175.816 176.600 0.090 0.000 1.027 6 E CA -0.272 56.186 56.400 0.097 0.000 0.843 6 E CB 1.527 31.350 29.700 0.206 0.000 1.062 6 E HN 0.571 nan 8.360 nan 0.000 0.401 7 S N 0.562 116.326 115.700 0.108 0.000 2.570 7 S HA 0.940 5.367 4.470 -0.071 0.000 0.286 7 S C -0.055 174.573 174.600 0.047 0.000 1.099 7 S CA -0.606 57.634 58.200 0.065 0.000 0.913 7 S CB 2.157 65.389 63.200 0.052 0.000 1.085 7 S HN 0.628 nan 8.310 nan 0.000 0.480 8 G N 0.271 109.078 108.800 0.012 0.000 2.606 8 G HA2 0.641 4.558 3.960 -0.071 0.000 0.300 8 G HA3 0.641 4.558 3.960 -0.071 0.000 0.300 8 G C -2.505 172.380 174.900 -0.025 0.000 1.360 8 G CA -0.863 44.218 45.100 -0.033 0.000 0.783 8 G HN 0.561 nan 8.290 nan 0.000 0.484 9 P HA 0.140 nan 4.420 nan 0.000 0.231 9 P C 1.564 178.863 177.300 -0.003 0.000 1.168 9 P CA 1.652 64.739 63.100 -0.023 0.000 0.779 9 P CB 0.449 32.128 31.700 -0.035 0.000 0.844 10 G N 0.558 109.357 108.800 -0.001 0.000 3.078 10 G HA2 -0.261 3.656 3.960 -0.071 0.000 0.227 10 G HA3 -0.261 3.656 3.960 -0.071 0.000 0.227 10 G C -0.056 174.874 174.900 0.050 0.000 1.306 10 G CA 0.406 45.519 45.100 0.021 0.000 0.841 10 G HN 0.393 nan 8.290 nan 0.000 0.530 11 L N 0.444 121.704 121.223 0.061 0.000 2.408 11 L HA 0.823 5.121 4.340 -0.071 0.000 0.268 11 L C -0.230 176.685 176.870 0.076 0.000 0.986 11 L CA -0.902 54.007 54.840 0.116 0.000 0.820 11 L CB 2.138 44.310 42.059 0.188 0.000 1.303 11 L HN 0.232 nan 8.230 nan 0.000 0.411 12 L N 1.656 122.921 121.223 0.070 0.000 2.376 12 L HA 0.546 4.843 4.340 -0.071 0.000 0.258 12 L C -0.571 176.311 176.870 0.020 0.000 1.013 12 L CA -0.949 53.908 54.840 0.028 0.000 0.822 12 L CB 2.771 44.826 42.059 -0.007 0.000 1.388 12 L HN 0.514 nan 8.230 nan 0.000 0.413 13 K N 1.339 121.736 120.400 -0.005 0.000 2.154 13 K HA 0.360 4.638 4.320 -0.071 0.000 0.264 13 K C -2.434 174.147 176.600 -0.033 0.000 1.008 13 K CA -1.584 54.685 56.287 -0.030 0.000 0.937 13 K CB 0.354 32.834 32.500 -0.033 0.000 1.002 13 K HN 0.203 nan 8.250 nan 0.000 0.469 14 P HA -0.122 nan 4.420 nan 0.000 0.267 14 P C 0.129 177.409 177.300 -0.034 0.000 1.200 14 P CA 0.552 63.629 63.100 -0.037 0.000 0.772 14 P CB 0.749 32.424 31.700 -0.043 0.000 0.855 15 S N -0.471 115.210 115.700 -0.032 0.000 2.261 15 S HA -0.234 4.194 4.470 -0.071 0.000 0.247 15 S C 0.364 174.943 174.600 -0.035 0.000 1.195 15 S CA 0.656 58.837 58.200 -0.032 0.000 1.464 15 S CB -2.218 60.964 63.200 -0.030 0.000 1.835 15 S HN 0.580 nan 8.310 nan 0.000 0.598 16 Q N 1.661 121.439 119.800 -0.036 0.000 2.492 16 Q HA 0.458 4.755 4.340 -0.071 0.000 0.238 16 Q C -0.150 175.819 176.000 -0.051 0.000 1.045 16 Q CA 0.720 56.499 55.803 -0.040 0.000 0.934 16 Q CB 0.330 29.047 28.738 -0.035 0.000 1.276 16 Q HN 0.467 nan 8.270 nan 0.000 0.521 17 T N 1.829 116.348 114.554 -0.058 0.000 2.767 17 T HA 0.293 4.600 4.350 -0.071 0.000 0.288 17 T C -0.600 174.043 174.700 -0.095 0.000 0.963 17 T CA -0.595 61.460 62.100 -0.075 0.000 1.019 17 T CB 0.426 69.251 68.868 -0.071 0.000 0.923 17 T HN 0.246 nan 8.240 nan 0.000 0.468 18 L N 4.060 125.206 121.223 -0.128 0.000 2.313 18 L HA 0.435 4.732 4.340 -0.071 0.000 0.282 18 L C -0.186 176.566 176.870 -0.197 0.000 1.092 18 L CA 0.328 55.058 54.840 -0.184 0.000 0.831 18 L CB 0.524 42.422 42.059 -0.268 0.000 1.159 18 L HN 0.511 nan 8.230 nan 0.000 0.442 19 S N 6.549 122.146 115.700 -0.172 0.000 2.498 19 S HA 0.621 5.049 4.470 -0.071 0.000 0.324 19 S C -0.423 174.080 174.600 -0.161 0.000 1.071 19 S CA -0.537 57.572 58.200 -0.151 0.000 1.113 19 S CB 0.638 63.781 63.200 -0.095 0.000 0.976 19 S HN 0.524 nan 8.310 nan 0.000 0.462 20 L N 2.735 123.814 121.223 -0.241 0.000 2.331 20 L HA 0.630 4.928 4.340 -0.071 0.000 0.275 20 L C 0.057 176.957 176.870 0.050 0.000 1.022 20 L CA -0.538 54.160 54.840 -0.237 0.000 0.812 20 L CB 1.795 43.411 42.059 -0.737 0.000 1.257 20 L HN 0.452 nan 8.230 nan 0.000 0.435 21 T N 0.487 115.166 114.554 0.209 0.000 2.841 21 T HA 0.274 4.582 4.350 -0.071 0.000 0.283 21 T C -1.005 173.866 174.700 0.286 0.000 1.000 21 T CA -0.389 61.889 62.100 0.297 0.000 0.977 21 T CB 1.661 70.679 68.868 0.251 0.000 0.979 21 T HN 0.612 nan 8.240 nan 0.000 0.446 22 c N 3.476 122.158 118.600 0.137 0.000 2.281 22 c HA 0.681 5.209 4.570 -0.071 0.000 0.323 22 c C 0.159 174.035 174.090 -0.357 0.000 1.270 22 c CA -0.384 55.819 56.329 -0.211 0.000 1.559 22 c CB -0.868 41.319 42.510 -0.538 0.000 2.239 22 c HN 0.892 nan 8.230 nan 0.000 0.488 23 S N 5.561 121.060 115.700 -0.335 0.000 2.429 23 S HA 0.658 5.086 4.470 -0.071 0.000 0.302 23 S C -0.800 173.578 174.600 -0.369 0.000 1.115 23 S CA -0.192 57.865 58.200 -0.238 0.000 1.095 23 S CB 0.399 63.536 63.200 -0.106 0.000 0.987 23 S HN 0.633 nan 8.310 nan 0.000 0.474 24 F N 1.966 121.840 119.950 -0.126 0.000 2.425 24 F HA 0.676 5.164 4.527 -0.065 0.000 0.331 24 F C 0.958 176.654 175.800 -0.173 0.000 1.085 24 F CA -0.400 57.520 58.000 -0.132 0.000 1.028 24 F CB 1.697 40.540 39.000 -0.262 0.000 1.177 24 F HN 0.599 nan 8.300 nan 0.000 0.487 25 S N -0.345 115.407 115.700 0.086 0.000 2.625 25 S HA 0.679 5.106 4.470 -0.071 0.000 0.271 25 S C 0.144 174.809 174.600 0.108 0.000 1.161 25 S CA -0.413 57.798 58.200 0.018 0.000 0.820 25 S CB 1.374 64.579 63.200 0.008 0.000 1.137 25 S HN 1.627 nan 8.310 nan 0.000 0.470 26 G N 0.031 108.867 108.800 0.061 0.000 2.184 26 G HA2 -0.090 3.828 3.960 -0.071 0.000 0.264 26 G HA3 -0.090 3.828 3.960 -0.071 0.000 0.264 26 G C -0.113 174.901 174.900 0.190 0.000 0.975 26 G CA 1.029 46.187 45.100 0.097 0.000 0.642 26 G HN 2.133 nan 8.290 nan 0.000 0.536 27 F N -1.509 118.404 119.950 -0.062 0.000 2.770 27 F HA 0.759 5.242 4.527 -0.072 0.000 0.313 27 F C -0.744 175.009 175.800 -0.078 0.000 1.154 27 F CA -1.050 56.900 58.000 -0.084 0.000 0.923 27 F CB 0.991 39.913 39.000 -0.130 0.000 1.301 27 F HN 0.452 nan 8.300 nan 0.000 0.449 28 S N 2.373 117.859 115.700 -0.356 0.000 2.433 28 S HA 0.494 4.922 4.470 -0.071 0.000 0.310 28 S C 1.013 175.383 174.600 -0.383 0.000 1.097 28 S CA -0.703 57.255 58.200 -0.403 0.000 1.103 28 S CB 0.365 63.474 63.200 -0.151 0.000 0.992 28 S HN 0.735 nan 8.310 nan 0.000 0.469 29 I N 4.414 124.674 120.570 -0.515 0.000 2.151 29 I HA -0.216 3.912 4.170 -0.071 0.000 0.243 29 I C 2.748 178.815 176.117 -0.084 0.000 1.080 29 I CA 1.352 62.476 61.300 -0.293 0.000 1.339 29 I CB -0.187 37.626 38.000 -0.312 0.000 1.039 29 I HN 0.719 nan 8.210 nan 0.000 0.409 30 R N 0.170 120.622 120.500 -0.079 0.000 2.066 30 R HA -0.149 4.149 4.340 -0.071 0.000 0.232 30 R C 2.251 178.521 176.300 -0.050 0.000 1.131 30 R CA 2.093 58.181 56.100 -0.021 0.000 0.955 30 R CB -0.198 30.088 30.300 -0.022 0.000 0.851 30 R HN 0.249 nan 8.270 nan 0.000 0.432 31 T N -0.060 114.460 114.554 -0.057 0.000 2.896 31 T HA -0.090 4.217 4.350 -0.071 0.000 0.263 31 T C 1.808 176.476 174.700 -0.054 0.000 1.050 31 T CA 1.475 63.540 62.100 -0.058 0.000 1.140 31 T CB -0.074 68.770 68.868 -0.039 0.000 0.877 31 T HN 0.470 nan 8.240 nan 0.000 0.457 32 S N 1.033 116.729 115.700 -0.006 0.000 2.436 32 S HA 0.050 4.477 4.470 -0.071 0.000 0.228 32 S C 0.971 175.567 174.600 -0.007 0.000 1.014 32 S CA 0.426 58.619 58.200 -0.013 0.000 0.950 32 S CB -0.350 62.894 63.200 0.074 0.000 0.784 32 S HN 0.507 nan 8.310 nan 0.000 0.504 33 K N 0.603 121.004 120.400 0.002 0.000 3.160 33 K HA -0.151 4.127 4.320 -0.071 0.000 0.280 33 K C 0.629 177.392 176.600 0.273 0.000 1.154 33 K CA 0.523 56.826 56.287 0.027 0.000 0.822 33 K CB -2.509 29.762 32.500 -0.381 0.000 1.239 33 K HN 0.618 nan 8.250 nan 0.000 0.489 34 V N -3.073 116.945 119.914 0.173 0.000 4.037 34 V HA 0.479 4.557 4.120 -0.071 0.000 0.263 34 V C 0.701 176.911 176.094 0.192 0.000 0.880 34 V CA 0.079 62.480 62.300 0.169 0.000 0.823 34 V CB 1.203 33.008 31.823 -0.029 0.000 1.171 34 V HN 0.169 nan 8.190 nan 0.000 0.378 35 S N -2.324 113.396 115.700 0.033 0.000 2.567 35 S HA 0.524 4.952 4.470 -0.071 0.000 0.270 35 S C -1.886 172.589 174.600 -0.209 0.000 1.152 35 S CA -0.488 57.792 58.200 0.133 0.000 0.835 35 S CB 1.389 64.940 63.200 0.585 0.000 1.115 35 S HN 0.734 nan 8.310 nan 0.000 0.459 36 W N 1.632 122.903 121.300 -0.047 0.000 2.573 36 W HA 0.786 5.400 4.660 -0.076 0.000 0.326 36 W C -0.536 175.929 176.519 -0.091 0.000 1.049 36 W CA -0.376 56.937 57.345 -0.054 0.000 1.220 36 W CB 0.888 30.341 29.460 -0.012 0.000 1.373 36 W HN 0.369 nan 8.180 nan 0.000 0.507 37 I N 3.613 124.338 120.570 0.258 0.000 2.619 37 I HA 0.488 4.615 4.170 -0.071 0.000 0.292 37 I C -0.236 176.038 176.117 0.262 0.000 1.100 37 I CA -1.242 60.191 61.300 0.222 0.000 1.043 37 I CB 1.986 40.096 38.000 0.183 0.000 1.239 37 I HN 0.442 nan 8.210 nan 0.000 0.420 38 R N 4.251 124.817 120.500 0.109 0.000 2.888 38 R HA 0.727 5.025 4.340 -0.071 0.000 0.266 38 R C -1.266 175.037 176.300 0.004 0.000 1.020 38 R CA -0.945 55.081 56.100 -0.123 0.000 0.963 38 R CB 1.990 31.896 30.300 -0.658 0.000 1.197 38 R HN 0.589 nan 8.270 nan 0.000 0.481 39 Q N 1.605 121.370 119.800 -0.060 0.000 2.414 39 Q HA 0.382 4.679 4.340 -0.071 0.000 0.256 39 Q C -2.581 173.398 176.000 -0.035 0.000 0.974 39 Q CA -2.113 53.710 55.803 0.034 0.000 0.723 39 Q CB 2.276 31.120 28.738 0.178 0.000 1.281 39 Q HN 0.440 nan 8.270 nan 0.000 0.470 40 P HA -0.033 nan 4.420 nan 0.000 0.266 40 P C -0.606 176.708 177.300 0.024 0.000 1.193 40 P CA 0.200 63.296 63.100 -0.006 0.000 0.770 40 P CB 0.823 32.528 31.700 0.007 0.000 0.836 41 S N 1.880 117.603 115.700 0.038 0.000 2.552 41 S HA 0.257 4.685 4.470 -0.071 0.000 0.289 41 S C 1.493 176.123 174.600 0.051 0.000 1.304 41 S CA 1.135 59.367 58.200 0.054 0.000 1.063 41 S CB -0.810 62.436 63.200 0.077 0.000 0.848 41 S HN 0.893 nan 8.310 nan 0.000 0.499 42 G N 3.018 111.849 108.800 0.052 0.000 2.296 42 G HA2 -0.236 3.682 3.960 -0.071 0.000 0.282 42 G HA3 -0.236 3.682 3.960 -0.071 0.000 0.282 42 G C 0.073 174.997 174.900 0.040 0.000 1.014 42 G CA 0.543 45.670 45.100 0.046 0.000 0.812 42 G HN 0.526 nan 8.290 nan 0.000 0.508 43 K N -0.991 119.433 120.400 0.041 0.000 2.261 43 K HA 0.718 4.995 4.320 -0.071 0.000 0.242 43 K C 0.924 177.550 176.600 0.044 0.000 1.083 43 K CA -0.183 56.127 56.287 0.038 0.000 0.880 43 K CB 1.174 33.695 32.500 0.036 0.000 1.353 43 K HN 0.248 nan 8.250 nan 0.000 0.486 44 G N 0.139 108.966 108.800 0.046 0.000 2.543 44 G HA2 0.520 4.437 3.960 -0.071 0.000 0.267 44 G HA3 0.520 4.437 3.960 -0.071 0.000 0.267 44 G C -0.569 174.376 174.900 0.076 0.000 1.406 44 G CA -0.675 44.457 45.100 0.053 0.000 1.048 44 G HN 0.271 nan 8.290 nan 0.000 0.548 45 L N -0.165 121.115 121.223 0.095 0.000 2.325 45 L HA 0.488 4.785 4.340 -0.071 0.000 0.279 45 L C 0.079 177.046 176.870 0.162 0.000 1.054 45 L CA -0.363 54.563 54.840 0.144 0.000 0.804 45 L CB 1.736 43.894 42.059 0.164 0.000 1.200 45 L HN 0.553 nan 8.230 nan 0.000 0.436 46 E N 2.237 122.542 120.200 0.174 0.000 2.216 46 E HA 0.143 4.450 4.350 -0.071 0.000 0.260 46 E C -1.577 175.169 176.600 0.245 0.000 0.880 46 E CA -0.784 55.728 56.400 0.187 0.000 0.765 46 E CB 1.251 31.019 29.700 0.113 0.000 1.174 46 E HN 0.494 nan 8.360 nan 0.000 0.417 47 W N 6.467 127.845 121.300 0.130 0.000 2.216 47 W HA 0.197 4.815 4.660 -0.068 0.000 0.326 47 W C -0.434 176.179 176.519 0.156 0.000 1.319 47 W CA -0.067 57.364 57.345 0.143 0.000 1.213 47 W CB 0.606 30.157 29.460 0.153 0.000 1.171 47 W HN 0.667 nan 8.180 nan 0.000 0.557 48 L N 4.216 124.997 121.223 -0.735 0.000 2.453 48 L HA 0.543 4.840 4.340 -0.071 0.000 0.190 48 L C 0.774 176.991 176.870 -1.088 0.000 1.093 48 L CA 0.309 54.779 54.840 -0.617 0.000 0.834 48 L CB -0.586 41.363 42.059 -0.184 0.000 1.090 48 L HN 0.520 nan 8.230 nan 0.000 0.489 49 A N -1.430 120.688 122.820 -1.170 0.000 2.605 49 A HA 0.610 4.887 4.320 -0.071 0.000 0.294 49 A C -1.973 175.567 177.584 -0.074 0.000 1.062 49 A CA -0.346 51.298 52.037 -0.656 0.000 0.682 49 A CB 1.114 19.947 19.000 -0.278 0.000 1.278 49 A HN 0.277 nan 8.150 nan 0.000 0.410 50 H N -0.058 119.041 119.070 0.049 0.000 2.771 50 H HA 0.767 5.280 4.556 -0.071 0.000 0.361 50 H C -1.546 173.717 175.328 -0.109 0.000 1.108 50 H CA -0.388 55.726 56.048 0.110 0.000 1.201 50 H CB 1.404 31.294 29.762 0.214 0.000 1.681 50 H HN 0.761 nan 8.280 nan 0.000 0.534 51 I N 5.587 125.841 120.570 -0.526 0.000 2.436 51 I HA 0.313 4.440 4.170 -0.071 0.000 0.289 51 I C -1.167 174.682 176.117 -0.447 0.000 1.010 51 I CA -0.618 60.488 61.300 -0.323 0.000 1.098 51 I CB 0.619 38.553 38.000 -0.110 0.000 1.266 51 I HN 0.616 nan 8.210 nan 0.000 0.434 52 Y N 6.075 126.331 120.300 -0.074 0.000 2.334 52 Y HA 0.126 4.634 4.550 -0.069 0.000 0.325 52 Y C 1.209 177.075 175.900 -0.057 0.000 1.308 52 Y CA -0.208 57.881 58.100 -0.019 0.000 1.389 52 Y CB 0.380 38.818 38.460 -0.037 0.000 1.328 52 Y HN 0.626 nan 8.280 nan 0.000 0.532 53 W N 0.900 122.327 121.300 0.211 0.000 2.350 53 W HA -0.180 4.438 4.660 -0.072 0.000 0.289 53 W C 0.568 177.142 176.519 0.091 0.000 1.215 53 W CA 1.561 58.970 57.345 0.106 0.000 1.236 53 W CB -0.618 28.904 29.460 0.103 0.000 1.130 53 W HN 0.687 nan 8.180 nan 0.000 0.541 54 D N 0.257 120.138 120.400 -0.865 0.000 2.319 54 D HA -0.051 4.546 4.640 -0.071 0.000 0.230 54 D C 0.363 176.481 176.300 -0.304 0.000 1.094 54 D CA 0.885 54.385 54.000 -0.833 0.000 0.856 54 D CB -0.802 39.193 40.800 -1.342 0.000 0.915 54 D HN 0.199 nan 8.370 nan 0.000 0.517 55 D N -0.796 119.528 120.400 -0.127 0.000 2.911 55 D HA -0.162 4.435 4.640 -0.071 0.000 0.199 55 D C -0.973 175.336 176.300 0.014 0.000 1.041 55 D CA 0.931 54.920 54.000 -0.020 0.000 1.013 55 D CB -1.067 39.730 40.800 -0.005 0.000 1.093 55 D HN 0.250 nan 8.370 nan 0.000 0.431 56 D N 0.861 121.260 120.400 -0.002 0.000 2.472 56 D HA 0.277 4.874 4.640 -0.071 0.000 0.237 56 D C 0.462 176.920 176.300 0.264 0.000 1.141 56 D CA 0.774 54.830 54.000 0.093 0.000 0.875 56 D CB 0.562 41.352 40.800 -0.017 0.000 1.192 56 D HN 0.257 nan 8.370 nan 0.000 0.450 57 K N 1.676 122.201 120.400 0.208 0.000 2.464 57 K HA 0.539 4.817 4.320 -0.071 0.000 0.253 57 K C -0.413 176.259 176.600 0.119 0.000 0.933 57 K CA -0.953 55.388 56.287 0.091 0.000 0.801 57 K CB 2.316 34.800 32.500 -0.027 0.000 1.271 57 K HN 0.121 nan 8.250 nan 0.000 0.430 58 R N 1.626 122.158 120.500 0.054 0.000 2.795 58 R HA 0.483 4.780 4.340 -0.071 0.000 0.275 58 R C -1.202 175.096 176.300 -0.004 0.000 0.981 58 R CA -0.872 55.340 56.100 0.187 0.000 0.917 58 R CB 1.165 31.701 30.300 0.393 0.000 1.202 58 R HN 0.568 nan 8.270 nan 0.000 0.469 59 Y N -0.335 120.157 120.300 0.319 0.000 2.512 59 Y HA 0.291 4.798 4.550 -0.072 0.000 0.348 59 Y C 0.513 176.515 175.900 0.171 0.000 0.990 59 Y CA -0.819 57.336 58.100 0.092 0.000 1.033 59 Y CB 1.842 40.336 38.460 0.056 0.000 1.259 59 Y HN 0.558 nan 8.280 nan 0.000 0.461 60 N N 3.753 122.490 118.700 0.062 0.000 2.434 60 N HA 0.041 4.739 4.740 -0.071 0.000 0.268 60 N C -1.891 173.738 175.510 0.198 0.000 1.256 60 N CA -1.065 52.124 53.050 0.231 0.000 0.914 60 N CB 0.866 39.400 38.487 0.078 0.000 1.088 60 N HN 0.319 nan 8.380 nan 0.000 0.478 61 P HA -0.195 nan 4.420 nan 0.000 0.217 61 P C 1.064 178.417 177.300 0.088 0.000 1.148 61 P CA 1.116 64.300 63.100 0.141 0.000 0.828 61 P CB 0.122 31.902 31.700 0.133 0.000 0.783 62 S N -1.507 114.247 115.700 0.090 0.000 2.453 62 S HA -0.034 4.394 4.470 -0.071 0.000 0.231 62 S C 1.560 176.182 174.600 0.037 0.000 1.005 62 S CA 0.909 59.145 58.200 0.060 0.000 0.949 62 S CB -1.118 62.121 63.200 0.066 0.000 0.774 62 S HN 0.125 nan 8.310 nan 0.000 0.510 63 L N 0.385 121.629 121.223 0.034 0.000 2.858 63 L HA 0.386 4.684 4.340 -0.071 0.000 0.251 63 L C 2.232 179.081 176.870 -0.035 0.000 1.149 63 L CA 0.095 54.938 54.840 0.005 0.000 0.955 63 L CB -0.068 41.999 42.059 0.014 0.000 1.289 63 L HN 0.254 nan 8.230 nan 0.000 0.542 64 E N 1.180 121.357 120.200 -0.038 0.000 2.086 64 E HA -0.296 4.011 4.350 -0.071 0.000 0.200 64 E C 2.179 178.637 176.600 -0.238 0.000 1.012 64 E CA 2.054 58.356 56.400 -0.163 0.000 0.812 64 E CB 0.129 29.780 29.700 -0.081 0.000 0.743 64 E HN 0.505 nan 8.360 nan 0.000 0.453 65 S N -0.200 115.420 115.700 -0.132 0.000 2.442 65 S HA -0.132 4.296 4.470 -0.071 0.000 0.236 65 S C 1.768 176.296 174.600 -0.121 0.000 1.007 65 S CA 0.970 59.097 58.200 -0.121 0.000 0.965 65 S CB -0.173 62.985 63.200 -0.070 0.000 0.773 65 S HN 0.252 nan 8.310 nan 0.000 0.504 66 R N -0.043 120.392 120.500 -0.108 0.000 2.334 66 R HA 0.435 4.733 4.340 -0.071 0.000 0.212 66 R C -0.244 175.995 176.300 -0.101 0.000 0.897 66 R CA -0.032 56.015 56.100 -0.089 0.000 1.056 66 R CB 0.134 30.400 30.300 -0.057 0.000 1.046 66 R HN 0.368 nan 8.270 nan 0.000 0.513 67 L N 0.847 121.983 121.223 -0.144 0.000 2.309 67 L HA 0.404 4.702 4.340 -0.071 0.000 0.282 67 L C -0.399 176.401 176.870 -0.117 0.000 1.036 67 L CA -0.432 54.352 54.840 -0.092 0.000 0.806 67 L CB 2.130 44.196 42.059 0.011 0.000 1.220 67 L HN -0.096 nan 8.230 nan 0.000 0.429 68 T N 3.690 118.261 114.554 0.028 0.000 2.890 68 T HA 0.462 4.769 4.350 -0.071 0.000 0.295 68 T C -0.488 174.341 174.700 0.215 0.000 0.993 68 T CA -0.288 61.896 62.100 0.139 0.000 0.979 68 T CB 1.776 70.671 68.868 0.045 0.000 0.967 68 T HN 0.361 nan 8.240 nan 0.000 0.441 69 I N 3.635 124.411 120.570 0.344 0.000 2.385 69 I HA 0.663 4.790 4.170 -0.071 0.000 0.294 69 I C 0.122 176.370 176.117 0.217 0.000 0.988 69 I CA 0.126 61.559 61.300 0.223 0.000 1.265 69 I CB 0.805 38.879 38.000 0.124 0.000 1.388 69 I HN 0.848 nan 8.210 nan 0.000 0.480 70 S N 6.222 122.084 115.700 0.270 0.000 2.776 70 S HA 0.748 5.175 4.470 -0.071 0.000 0.292 70 S C -1.119 173.692 174.600 0.352 0.000 1.187 70 S CA -0.898 57.467 58.200 0.274 0.000 0.834 70 S CB 2.061 65.411 63.200 0.250 0.000 1.199 70 S HN 0.756 nan 8.310 nan 0.000 0.514 71 K N -0.660 119.940 120.400 0.334 0.000 2.548 71 K HA 0.668 4.946 4.320 -0.071 0.000 0.282 71 K C -2.336 174.460 176.600 0.327 0.000 1.006 71 K CA -0.739 55.712 56.287 0.274 0.000 0.892 71 K CB 1.749 34.313 32.500 0.107 0.000 1.499 71 K HN 0.473 nan 8.250 nan 0.000 0.433 72 D N 1.510 122.067 120.400 0.261 0.000 2.375 72 D HA 0.113 4.711 4.640 -0.071 0.000 0.259 72 D C 0.505 176.864 176.300 0.098 0.000 1.235 72 D CA -0.353 53.783 54.000 0.227 0.000 0.924 72 D CB 1.543 42.555 40.800 0.352 0.000 1.143 72 D HN 0.695 nan 8.370 nan 0.000 0.529 73 T N -0.243 114.353 114.554 0.070 0.000 2.759 73 T HA -0.216 4.091 4.350 -0.071 0.000 0.269 73 T C 1.880 176.585 174.700 0.009 0.000 1.042 73 T CA 1.692 63.806 62.100 0.024 0.000 1.140 73 T CB -0.285 68.612 68.868 0.047 0.000 0.864 73 T HN 0.267 nan 8.240 nan 0.000 0.455 74 S N 2.030 117.750 115.700 0.034 0.000 2.399 74 S HA -0.075 4.352 4.470 -0.071 0.000 0.231 74 S C 2.095 176.707 174.600 0.019 0.000 1.022 74 S CA 0.524 58.738 58.200 0.024 0.000 0.983 74 S CB -0.500 62.721 63.200 0.035 0.000 0.803 74 S HN 0.597 nan 8.310 nan 0.000 0.480 75 R N 0.579 121.104 120.500 0.042 0.000 2.317 75 R HA 0.171 4.469 4.340 -0.071 0.000 0.208 75 R C -0.289 176.017 176.300 0.010 0.000 0.914 75 R CA 0.500 56.625 56.100 0.042 0.000 1.060 75 R CB -0.169 30.191 30.300 0.101 0.000 1.015 75 R HN 0.287 nan 8.270 nan 0.000 0.498 76 D N 0.532 120.920 120.400 -0.020 0.000 2.746 76 D HA -0.151 4.447 4.640 -0.071 0.000 0.236 76 D C -0.943 175.389 176.300 0.053 0.000 1.129 76 D CA 1.116 55.084 54.000 -0.053 0.000 0.691 76 D CB -0.577 40.163 40.800 -0.100 0.000 1.077 76 D HN 0.185 nan 8.370 nan 0.000 0.432 77 M N -0.454 119.136 119.600 -0.017 0.000 2.518 77 M HA 0.559 4.996 4.480 -0.071 0.000 0.300 77 M C -0.438 175.655 176.300 -0.345 0.000 1.175 77 M CA -1.024 54.172 55.300 -0.174 0.000 0.890 77 M CB 2.723 35.127 32.600 -0.326 0.000 1.710 77 M HN -0.220 nan 8.290 nan 0.000 0.453 78 V N 2.124 121.840 119.914 -0.331 0.000 2.769 78 V HA 0.646 4.724 4.120 -0.071 0.000 0.312 78 V C -1.140 174.771 176.094 -0.306 0.000 1.061 78 V CA -0.545 61.620 62.300 -0.226 0.000 0.931 78 V CB 2.268 34.140 31.823 0.082 0.000 1.010 78 V HN 0.663 nan 8.190 nan 0.000 0.433 79 F N 3.050 123.219 119.950 0.365 0.000 2.593 79 F HA 0.831 5.314 4.527 -0.074 0.000 0.320 79 F C -0.119 175.789 175.800 0.180 0.000 1.060 79 F CA -0.837 57.324 58.000 0.269 0.000 0.940 79 F CB 2.161 41.230 39.000 0.114 0.000 1.268 79 F HN 0.400 nan 8.300 nan 0.000 0.475 80 M N 2.922 122.504 119.600 -0.030 0.000 2.326 80 M HA 0.392 4.829 4.480 -0.071 0.000 0.292 80 M C -1.536 174.598 176.300 -0.278 0.000 1.081 80 M CA -0.487 54.597 55.300 -0.359 0.000 0.919 80 M CB 2.014 33.896 32.600 -1.196 0.000 1.634 80 M HN 0.546 nan 8.290 nan 0.000 0.451 81 K N 3.676 123.978 120.400 -0.163 0.000 2.267 81 K HA 0.930 5.207 4.320 -0.071 0.000 0.246 81 K C -1.769 174.742 176.600 -0.148 0.000 0.954 81 K CA -0.706 55.489 56.287 -0.153 0.000 0.824 81 K CB 1.838 34.283 32.500 -0.092 0.000 1.167 81 K HN 0.835 nan 8.250 nan 0.000 0.431 82 V N -1.098 118.795 119.914 -0.035 0.000 3.174 82 V HA 0.468 4.545 4.120 -0.071 0.000 0.280 82 V C -1.766 174.318 176.094 -0.017 0.000 1.554 82 V CA -1.018 61.268 62.300 -0.024 0.000 1.016 82 V CB 1.607 33.413 31.823 -0.029 0.000 1.197 82 V HN 0.933 nan 8.190 nan 0.000 0.453 83 D N 0.684 121.080 120.400 -0.006 0.000 2.732 83 D HA 0.595 5.192 4.640 -0.071 0.000 0.292 83 D C 1.148 177.449 176.300 0.000 0.000 1.135 83 D CA 0.456 54.450 54.000 -0.010 0.000 1.071 83 D CB 2.259 43.051 40.800 -0.013 0.000 1.457 83 D HN 0.692 nan 8.370 nan 0.000 0.547 84 T N -0.017 114.530 114.554 -0.011 0.000 2.685 84 T HA -0.176 4.131 4.350 -0.071 0.000 0.268 84 T C 1.595 176.302 174.700 0.011 0.000 1.034 84 T CA 2.070 64.165 62.100 -0.009 0.000 1.149 84 T CB -0.432 68.419 68.868 -0.027 0.000 0.860 84 T HN 0.477 nan 8.240 nan 0.000 0.449 85 A N 1.369 124.197 122.820 0.013 0.000 2.172 85 A HA -0.083 4.195 4.320 -0.071 0.000 0.216 85 A C 1.791 179.401 177.584 0.043 0.000 1.154 85 A CA 1.146 53.197 52.037 0.023 0.000 0.701 85 A CB -0.264 18.747 19.000 0.019 0.000 0.789 85 A HN 0.413 nan 8.150 nan 0.000 0.465 86 D N -0.256 120.181 120.400 0.062 0.000 2.340 86 D HA 0.014 4.612 4.640 -0.071 0.000 0.220 86 D C -0.053 176.349 176.300 0.170 0.000 1.039 86 D CA 0.408 54.482 54.000 0.122 0.000 0.866 86 D CB -0.067 40.804 40.800 0.117 0.000 0.913 86 D HN 0.195 nan 8.370 nan 0.000 0.523 87 T N 1.633 116.253 114.554 0.110 0.000 2.817 87 T HA 0.419 4.726 4.350 -0.071 0.000 0.295 87 T C 0.202 174.956 174.700 0.090 0.000 0.958 87 T CA 0.033 62.205 62.100 0.121 0.000 1.157 87 T CB 0.818 69.739 68.868 0.088 0.000 0.898 87 T HN 0.143 nan 8.240 nan 0.000 0.536 88 A N 3.282 126.169 122.820 0.111 0.000 2.567 88 A HA 0.611 4.889 4.320 -0.071 0.000 0.291 88 A C -0.300 177.259 177.584 -0.041 0.000 1.048 88 A CA -1.018 50.987 52.037 -0.054 0.000 0.661 88 A CB 0.831 19.636 19.000 -0.325 0.000 1.288 88 A HN 0.530 nan 8.150 nan 0.000 0.424 89 T N 1.585 116.047 114.554 -0.152 0.000 2.780 89 T HA 0.529 4.836 4.350 -0.071 0.000 0.294 89 T C -1.052 173.403 174.700 -0.409 0.000 0.949 89 T CA 0.728 62.701 62.100 -0.211 0.000 1.074 89 T CB -0.215 68.481 68.868 -0.287 0.000 0.910 89 T HN 0.322 nan 8.240 nan 0.000 0.501 90 Y N 2.316 122.497 120.300 -0.198 0.000 2.335 90 Y HA 0.443 4.944 4.550 -0.082 0.000 0.339 90 Y C -0.330 175.542 175.900 -0.046 0.000 0.987 90 Y CA -0.993 57.087 58.100 -0.033 0.000 1.140 90 Y CB 0.821 39.312 38.460 0.051 0.000 1.173 90 Y HN 0.565 nan 8.280 nan 0.000 0.486 91 Y N 1.755 122.278 120.300 0.372 0.000 2.360 91 Y HA 0.412 4.927 4.550 -0.058 0.000 0.337 91 Y C 0.062 175.969 175.900 0.012 0.000 1.039 91 Y CA -1.233 57.009 58.100 0.237 0.000 1.109 91 Y CB 1.304 39.944 38.460 0.299 0.000 1.201 91 Y HN 0.597 nan 8.280 nan 0.000 0.458 92 c N 3.479 121.982 118.600 -0.163 0.000 2.369 92 c HA 0.895 5.423 4.570 -0.071 0.000 0.358 92 c C -0.043 173.779 174.090 -0.447 0.000 1.274 92 c CA -0.328 55.593 56.329 -0.681 0.000 1.935 92 c CB -1.430 40.585 42.510 -0.824 0.000 2.431 92 c HN 0.859 nan 8.230 nan 0.000 0.545 93 A N 6.451 128.922 122.820 -0.582 0.000 2.381 93 A HA 0.682 4.960 4.320 -0.071 0.000 0.299 93 A C -0.501 176.985 177.584 -0.163 0.000 1.049 93 A CA -0.580 51.037 52.037 -0.700 0.000 0.715 93 A CB 0.736 18.625 19.000 -1.852 0.000 1.222 93 A HN 0.960 nan 8.150 nan 0.000 0.428 94 R N 1.128 121.676 120.500 0.080 0.000 2.390 94 R HA 0.382 4.679 4.340 -0.071 0.000 0.291 94 R C -0.278 176.188 176.300 0.277 0.000 1.070 94 R CA -0.507 55.712 56.100 0.199 0.000 1.014 94 R CB 0.547 30.941 30.300 0.156 0.000 1.007 94 R HN 0.628 nan 8.270 nan 0.000 0.466 95 R N 2.829 123.461 120.500 0.218 0.000 2.825 95 R HA 0.251 4.549 4.340 -0.071 0.000 0.261 95 R C -0.353 175.990 176.300 0.072 0.000 1.341 95 R CA 0.040 56.188 56.100 0.079 0.000 1.353 95 R CB 0.607 30.953 30.300 0.077 0.000 1.191 95 R HN 0.787 nan 8.270 nan 0.000 0.590 96 G N 1.742 110.552 108.800 0.017 0.000 2.588 96 G HA2 0.507 4.424 3.960 -0.071 0.000 0.281 96 G HA3 0.507 4.424 3.960 -0.071 0.000 0.281 96 G C -0.762 174.153 174.900 0.025 0.000 1.236 96 G CA -0.447 44.578 45.100 -0.124 0.000 0.969 96 G HN 0.507 nan 8.290 nan 0.000 0.504 97 F N -3.276 116.687 119.950 0.023 0.000 2.741 97 F HA 0.551 5.036 4.527 -0.070 0.000 0.311 97 F C -1.619 174.237 175.800 0.093 0.000 1.149 97 F CA -1.875 56.150 58.000 0.042 0.000 0.930 97 F CB 1.429 40.437 39.000 0.013 0.000 1.312 97 F HN 0.534 nan 8.300 nan 0.000 0.450 98 Y N 1.901 122.358 120.300 0.262 0.000 2.313 98 Y HA 0.507 5.015 4.550 -0.071 0.000 0.332 98 Y C 1.096 177.134 175.900 0.229 0.000 1.071 98 Y CA 0.033 58.224 58.100 0.150 0.000 1.169 98 Y CB 1.452 39.960 38.460 0.080 0.000 1.192 98 Y HN 1.206 nan 8.280 nan 0.000 0.487 99 G N 4.766 113.185 108.800 -0.636 0.000 2.243 99 G HA2 -0.366 3.551 3.960 -0.071 0.000 0.276 99 G HA3 -0.366 3.551 3.960 -0.071 0.000 0.276 99 G C 0.004 174.866 174.900 -0.063 0.000 0.997 99 G CA 0.431 45.195 45.100 -0.561 0.000 0.693 99 G HN 0.514 nan 8.290 nan 0.000 0.529 100 F N 2.239 122.230 119.950 0.069 0.000 2.662 100 F HA 0.249 4.736 4.527 -0.066 0.000 0.343 100 F C 1.673 177.552 175.800 0.130 0.000 1.302 100 F CA -0.757 57.260 58.000 0.028 0.000 1.142 100 F CB 0.325 39.293 39.000 -0.054 0.000 1.524 100 F HN 0.254 nan 8.300 nan 0.000 0.668 101 D N 0.558 121.093 120.400 0.225 0.000 2.234 101 D HA -0.140 4.458 4.640 -0.071 0.000 0.205 101 D C -0.112 176.164 176.300 -0.041 0.000 0.962 101 D CA 1.029 55.074 54.000 0.076 0.000 0.855 101 D CB -0.313 40.492 40.800 0.009 0.000 0.951 101 D HN 0.338 nan 8.370 nan 0.000 0.500 102 Y N -1.709 118.693 120.300 0.169 0.000 2.457 102 Y HA 0.444 4.951 4.550 -0.072 0.000 0.343 102 Y C -0.993 175.002 175.900 0.158 0.000 0.994 102 Y CA -1.304 56.908 58.100 0.188 0.000 1.031 102 Y CB 1.646 40.154 38.460 0.081 0.000 1.246 102 Y HN -0.244 nan 8.280 nan 0.000 0.449 103 W N 1.007 122.384 121.300 0.128 0.000 2.844 103 W HA 0.682 5.296 4.660 -0.076 0.000 0.340 103 W C 0.303 176.857 176.519 0.058 0.000 1.093 103 W CA -1.156 56.205 57.345 0.026 0.000 1.212 103 W CB 1.625 31.024 29.460 -0.100 0.000 1.422 103 W HN 0.684 nan 8.180 nan 0.000 0.515 104 G N 0.504 109.460 108.800 0.259 0.000 2.651 104 G HA2 0.070 3.987 3.960 -0.071 0.000 0.260 104 G HA3 0.070 3.987 3.960 -0.071 0.000 0.260 104 G C 0.452 175.545 174.900 0.322 0.000 1.216 104 G CA -0.343 44.881 45.100 0.206 0.000 0.913 104 G HN 0.639 nan 8.290 nan 0.000 0.535 105 Q N -0.661 119.272 119.800 0.221 0.000 2.226 105 Q HA 0.180 4.478 4.340 -0.071 0.000 0.204 105 Q C 1.269 177.425 176.000 0.260 0.000 0.975 105 Q CA 1.089 57.020 55.803 0.214 0.000 0.866 105 Q CB -0.256 28.553 28.738 0.118 0.000 0.915 105 Q HN 1.238 nan 8.270 nan 0.000 0.440 106 G N -0.542 108.380 108.800 0.204 0.000 2.690 106 G HA2 -0.197 3.721 3.960 -0.071 0.000 0.686 106 G HA3 -0.197 3.721 3.960 -0.071 0.000 0.686 106 G C -0.746 174.157 174.900 0.006 0.000 1.277 106 G CA -0.237 44.840 45.100 -0.038 0.000 0.799 106 G HN 0.145 nan 8.290 nan 0.000 0.613 107 T N 0.455 115.021 114.554 0.020 0.000 2.824 107 T HA 0.718 5.026 4.350 -0.071 0.000 0.282 107 T C 0.397 175.139 174.700 0.069 0.000 0.993 107 T CA 0.416 62.548 62.100 0.053 0.000 0.967 107 T CB 1.194 70.110 68.868 0.080 0.000 0.960 107 T HN 0.929 nan 8.240 nan 0.000 0.441 108 T N 4.956 119.543 114.554 0.055 0.000 2.845 108 T HA 0.545 4.853 4.350 -0.071 0.000 0.288 108 T C -0.572 174.193 174.700 0.108 0.000 0.980 108 T CA -0.432 61.717 62.100 0.082 0.000 1.071 108 T CB 0.777 69.676 68.868 0.051 0.000 0.941 108 T HN 0.499 nan 8.240 nan 0.000 0.487 109 L N 3.546 124.875 121.223 0.176 0.000 2.333 109 L HA 0.609 4.907 4.340 -0.071 0.000 0.280 109 L C -0.435 176.528 176.870 0.156 0.000 1.004 109 L CA -0.002 54.921 54.840 0.138 0.000 0.820 109 L CB 1.781 43.915 42.059 0.126 0.000 1.247 109 L HN 0.568 nan 8.230 nan 0.000 0.416 110 T N 4.563 119.205 114.554 0.147 0.000 2.786 110 T HA 0.539 4.847 4.350 -0.071 0.000 0.283 110 T C -0.719 174.085 174.700 0.173 0.000 0.992 110 T CA -0.383 61.832 62.100 0.192 0.000 0.954 110 T CB 1.392 70.429 68.868 0.281 0.000 0.934 110 T HN 0.336 nan 8.240 nan 0.000 0.440 111 V N 3.321 123.303 119.914 0.113 0.000 2.350 111 V HA 0.753 4.831 4.120 -0.071 0.000 0.276 111 V C 0.134 176.224 176.094 -0.007 0.000 1.028 111 V CA -0.350 61.981 62.300 0.052 0.000 0.860 111 V CB 1.231 33.069 31.823 0.024 0.000 0.990 111 V HN 0.920 nan 8.190 nan 0.000 0.453 112 S N 2.611 118.272 115.700 -0.065 0.000 2.537 112 S HA 0.364 4.792 4.470 -0.071 0.000 0.271 112 S C 0.672 175.118 174.600 -0.257 0.000 1.148 112 S CA 0.086 58.132 58.200 -0.257 0.000 0.868 112 S CB 2.145 64.957 63.200 -0.646 0.000 1.115 112 S HN 0.888 nan 8.310 nan 0.000 0.461 113 S N 2.086 117.633 115.700 -0.255 0.000 2.593 113 S HA 0.401 4.829 4.470 -0.071 0.000 0.217 113 S C 0.826 175.280 174.600 -0.243 0.000 0.966 113 S CA 0.182 58.266 58.200 -0.193 0.000 0.914 113 S CB -0.256 62.864 63.200 -0.134 0.000 0.776 113 S HN 1.098 nan 8.310 nan 0.000 0.523 114 A N 1.957 124.507 122.820 -0.450 0.000 2.462 114 A HA 0.403 4.681 4.320 -0.071 0.000 0.243 114 A C 0.384 177.841 177.584 -0.211 0.000 1.076 114 A CA -0.389 51.398 52.037 -0.416 0.000 0.773 114 A CB 0.209 18.789 19.000 -0.700 0.000 1.010 114 A HN 0.489 nan 8.150 nan 0.000 0.493 115 K N 0.719 121.093 120.400 -0.044 0.000 2.120 115 K HA 0.304 4.582 4.320 -0.071 0.000 0.245 115 K C 0.129 176.855 176.600 0.209 0.000 1.024 115 K CA -0.194 56.140 56.287 0.078 0.000 0.906 115 K CB 0.381 32.914 32.500 0.055 0.000 1.051 115 K HN 0.689 nan 8.250 nan 0.000 0.491 116 T N 2.059 116.759 114.554 0.242 0.000 2.866 116 T HA 0.021 4.329 4.350 -0.071 0.000 0.293 116 T C -0.284 174.564 174.700 0.247 0.000 1.005 116 T CA 0.413 62.686 62.100 0.287 0.000 1.162 116 T CB 0.053 69.031 68.868 0.183 0.000 0.968 116 T HN 0.420 nan 8.240 nan 0.000 0.530 117 T N 2.781 117.526 114.554 0.318 0.000 3.011 117 T HA 0.585 4.892 4.350 -0.071 0.000 0.303 117 T C 0.089 174.918 174.700 0.214 0.000 0.997 117 T CA -0.717 61.517 62.100 0.222 0.000 1.007 117 T CB 1.404 70.381 68.868 0.182 0.000 1.017 117 T HN 0.766 nan 8.240 nan 0.000 0.443 118 A N 5.155 128.067 122.820 0.153 0.000 2.425 118 A HA 0.659 4.937 4.320 -0.071 0.000 0.242 118 A C -2.128 175.438 177.584 -0.031 0.000 1.077 118 A CA -1.113 50.966 52.037 0.071 0.000 0.781 118 A CB -0.270 18.779 19.000 0.082 0.000 1.020 118 A HN 0.526 nan 8.150 nan 0.000 0.494 119 P HA 0.231 nan 4.420 nan 0.000 0.276 119 P C -0.564 176.654 177.300 -0.136 0.000 1.244 119 P CA -0.283 62.756 63.100 -0.101 0.000 0.801 119 P CB 0.887 32.442 31.700 -0.241 0.000 1.006 120 S N 0.387 115.980 115.700 -0.179 0.000 2.438 120 S HA 0.341 4.768 4.470 -0.071 0.000 0.293 120 S C -0.048 174.152 174.600 -0.666 0.000 1.141 120 S CA -0.541 57.420 58.200 -0.397 0.000 1.080 120 S CB 0.346 63.324 63.200 -0.370 0.000 0.978 120 S HN 0.162 nan 8.310 nan 0.000 0.479 121 V N 5.067 124.623 119.914 -0.596 0.000 2.370 121 V HA 0.439 4.516 4.120 -0.071 0.000 0.283 121 V C -1.310 174.530 176.094 -0.423 0.000 1.023 121 V CA -0.646 61.380 62.300 -0.457 0.000 0.857 121 V CB 0.555 32.225 31.823 -0.255 0.000 0.985 121 V HN 0.756 nan 8.190 nan 0.000 0.443 122 Y N 5.961 126.260 120.300 -0.002 0.000 2.350 122 Y HA 0.537 5.046 4.550 -0.068 0.000 0.338 122 Y C -2.290 173.624 175.900 0.022 0.000 0.961 122 Y CA -3.387 54.721 58.100 0.015 0.000 1.100 122 Y CB 2.017 40.491 38.460 0.025 0.000 1.179 122 Y HN 0.429 nan 8.280 nan 0.000 0.454 123 P HA 0.252 nan 4.420 nan 0.000 0.280 123 P C -0.914 176.473 177.300 0.145 0.000 1.244 123 P CA -0.122 63.069 63.100 0.151 0.000 0.784 123 P CB 1.362 33.146 31.700 0.139 0.000 0.913 124 L N 2.550 123.851 121.223 0.130 0.000 2.324 124 L HA 0.590 4.888 4.340 -0.071 0.000 0.274 124 L C 0.595 177.480 176.870 0.024 0.000 1.012 124 L CA -0.799 54.092 54.840 0.085 0.000 0.859 124 L CB 1.309 43.421 42.059 0.089 0.000 1.224 124 L HN 0.351 nan 8.230 nan 0.000 0.429 125 A N 4.727 127.567 122.820 0.034 0.000 2.279 125 A HA 0.860 5.137 4.320 -0.071 0.000 0.303 125 A C -2.377 175.209 177.584 0.004 0.000 1.108 125 A CA -1.506 50.528 52.037 -0.005 0.000 0.830 125 A CB 0.329 19.426 19.000 0.161 0.000 1.106 125 A HN 0.397 nan 8.150 nan 0.000 0.493 126 P HA 0.211 nan 4.420 nan 0.000 0.269 126 P C -0.001 177.341 177.300 0.069 0.000 1.217 126 P CA -0.190 62.926 63.100 0.026 0.000 0.783 126 P CB 0.127 31.860 31.700 0.055 0.000 0.898 127 V N -0.661 119.281 119.914 0.047 0.000 2.814 127 V HA -0.065 4.013 4.120 -0.071 0.000 0.307 127 V C 0.445 176.577 176.094 0.064 0.000 1.089 127 V CA -0.531 61.797 62.300 0.047 0.000 1.212 127 V CB -0.994 30.848 31.823 0.031 0.000 0.912 127 V HN 0.613 nan 8.190 nan 0.000 0.497 128 C N 4.987 124.322 119.300 0.059 0.000 3.946 128 C HA 0.527 4.944 4.460 -0.071 0.000 0.538 128 C C 1.647 176.666 174.990 0.049 0.000 1.047 128 C CA 0.390 59.443 59.018 0.059 0.000 1.063 128 C CB -2.774 24.993 27.740 0.045 0.000 1.372 128 C HN 1.312 nan 8.230 nan 0.000 0.632 129 G N -0.152 108.682 108.800 0.056 0.000 4.073 129 G HA2 -0.045 3.872 3.960 -0.071 0.000 0.183 129 G HA3 -0.045 3.872 3.960 -0.071 0.000 0.183 129 G C 0.087 175.017 174.900 0.049 0.000 0.873 129 G CA -0.241 44.885 45.100 0.044 0.000 0.937 129 G HN 0.418 nan 8.290 nan 0.000 0.344 130 D N 2.498 122.931 120.400 0.055 0.000 2.934 130 D HA 0.258 4.855 4.640 -0.071 0.000 0.237 130 D C 0.863 177.206 176.300 0.072 0.000 1.158 130 D CA 0.899 54.929 54.000 0.050 0.000 0.971 130 D CB 0.201 41.022 40.800 0.035 0.000 1.123 130 D HN 0.422 nan 8.370 nan 0.000 0.467 131 T N -2.552 112.053 114.554 0.084 0.000 3.533 131 T HA 0.196 4.504 4.350 -0.071 0.000 0.275 131 T C 0.341 175.080 174.700 0.066 0.000 1.000 131 T CA -0.591 61.570 62.100 0.102 0.000 1.015 131 T CB 0.083 69.048 68.868 0.161 0.000 1.153 131 T HN -0.065 nan 8.240 nan 0.000 0.504 132 T N -0.470 114.113 114.554 0.047 0.000 2.952 132 T HA 0.828 5.136 4.350 -0.071 0.000 0.286 132 T C 0.693 175.411 174.700 0.029 0.000 1.024 132 T CA -0.250 61.870 62.100 0.033 0.000 1.029 132 T CB 1.275 70.158 68.868 0.025 0.000 1.094 132 T HN 1.299 nan 8.240 nan 0.000 0.515 133 G N 0.820 109.634 108.800 0.023 0.000 2.756 133 G HA2 -0.114 3.804 3.960 -0.071 0.000 0.678 133 G HA3 -0.114 3.804 3.960 -0.071 0.000 0.678 133 G C 0.622 175.535 174.900 0.022 0.000 1.349 133 G CA 0.023 45.135 45.100 0.020 0.000 0.847 133 G HN 1.520 nan 8.290 nan 0.000 0.548 134 S N -1.361 114.349 115.700 0.017 0.000 2.496 134 S HA 0.450 4.877 4.470 -0.071 0.000 0.224 134 S C 1.232 175.843 174.600 0.018 0.000 0.996 134 S CA 1.414 59.624 58.200 0.017 0.000 0.927 134 S CB -0.033 63.174 63.200 0.011 0.000 0.774 134 S HN 2.327 nan 8.310 nan 0.000 0.524 135 S N -0.103 115.607 115.700 0.016 0.000 2.599 135 S HA 0.785 5.213 4.470 -0.071 0.000 0.294 135 S C -1.011 173.598 174.600 0.014 0.000 1.094 135 S CA -0.688 57.518 58.200 0.009 0.000 0.931 135 S CB 1.948 65.145 63.200 -0.005 0.000 1.093 135 S HN 0.486 nan 8.310 nan 0.000 0.488 136 V N 1.379 121.293 119.914 0.001 0.000 2.709 136 V HA 0.745 4.823 4.120 -0.071 0.000 0.308 136 V C -1.025 175.006 176.094 -0.104 0.000 1.062 136 V CA -0.115 62.176 62.300 -0.015 0.000 0.901 136 V CB 2.231 34.093 31.823 0.065 0.000 1.003 136 V HN 1.142 nan 8.190 nan 0.000 0.425 137 T N 7.823 122.302 114.554 -0.125 0.000 2.792 137 T HA 0.661 4.969 4.350 -0.071 0.000 0.280 137 T C -0.552 174.005 174.700 -0.238 0.000 0.990 137 T CA -0.232 61.769 62.100 -0.165 0.000 0.960 137 T CB 1.027 69.848 68.868 -0.078 0.000 0.939 137 T HN 0.545 nan 8.240 nan 0.000 0.439 138 L N 1.733 122.756 121.223 -0.334 0.000 2.303 138 L HA 0.956 5.254 4.340 -0.071 0.000 0.266 138 L C 0.645 177.425 176.870 -0.150 0.000 1.011 138 L CA -1.017 53.617 54.840 -0.344 0.000 0.818 138 L CB 2.027 43.746 42.059 -0.567 0.000 1.326 138 L HN 0.775 nan 8.230 nan 0.000 0.435 139 G N -0.888 107.947 108.800 0.058 0.000 2.766 139 G HA2 0.572 4.489 3.960 -0.071 0.000 0.288 139 G HA3 0.572 4.489 3.960 -0.071 0.000 0.288 139 G C -2.189 172.958 174.900 0.412 0.000 1.408 139 G CA -0.417 44.853 45.100 0.284 0.000 0.852 139 G HN 0.654 nan 8.290 nan 0.000 0.487 140 c N 0.339 119.146 118.600 0.346 0.000 2.642 140 c HA 0.717 5.244 4.570 -0.071 0.000 0.344 140 c C -1.273 172.890 174.090 0.122 0.000 1.110 140 c CA -0.706 55.709 56.329 0.144 0.000 1.298 140 c CB 0.254 42.684 42.510 -0.134 0.000 1.827 140 c HN 0.834 nan 8.230 nan 0.000 0.467 141 L N 6.657 127.951 121.223 0.120 0.000 2.313 141 L HA 0.795 5.092 4.340 -0.071 0.000 0.283 141 L C -0.746 176.155 176.870 0.051 0.000 1.013 141 L CA -0.008 54.913 54.840 0.136 0.000 0.816 141 L CB 1.786 43.977 42.059 0.221 0.000 1.236 141 L HN 0.533 nan 8.230 nan 0.000 0.419 142 V N 5.635 125.581 119.914 0.053 0.000 2.284 142 V HA 0.457 4.534 4.120 -0.071 0.000 0.274 142 V C -0.158 176.021 176.094 0.141 0.000 1.023 142 V CA -0.652 61.648 62.300 0.001 0.000 0.808 142 V CB 0.869 32.668 31.823 -0.040 0.000 1.035 142 V HN 0.738 nan 8.190 nan 0.000 0.445 143 K N 2.786 123.230 120.400 0.073 0.000 2.270 143 K HA 0.654 4.932 4.320 -0.071 0.000 0.255 143 K C 0.685 177.362 176.600 0.129 0.000 0.936 143 K CA 0.157 56.526 56.287 0.136 0.000 0.809 143 K CB 1.737 34.339 32.500 0.171 0.000 1.131 143 K HN 0.852 nan 8.250 nan 0.000 0.427 144 G N 3.090 111.957 108.800 0.111 0.000 2.204 144 G HA2 -0.256 3.661 3.960 -0.071 0.000 0.244 144 G HA3 -0.256 3.661 3.960 -0.071 0.000 0.244 144 G C -0.778 174.189 174.900 0.112 0.000 1.062 144 G CA 0.706 45.847 45.100 0.069 0.000 0.798 144 G HN 0.635 nan 8.290 nan 0.000 0.496 145 Y N -1.937 118.389 120.300 0.044 0.000 2.496 145 Y HA 0.886 5.379 4.550 -0.095 0.000 0.331 145 Y C -0.460 175.598 175.900 0.262 0.000 1.140 145 Y CA -3.140 54.957 58.100 -0.005 0.000 1.166 145 Y CB 1.448 39.712 38.460 -0.325 0.000 1.249 145 Y HN 0.364 nan 8.280 nan 0.000 0.479 146 F N 3.284 123.382 119.950 0.246 0.000 2.635 146 F HA 0.628 5.175 4.527 0.033 0.000 0.314 146 F C -2.943 173.116 175.800 0.431 0.000 1.119 146 F CA -2.248 55.944 58.000 0.321 0.000 1.000 146 F CB 2.354 41.448 39.000 0.156 0.000 1.278 146 F HN 0.446 nan 8.300 nan 0.000 0.446 147 P HA 0.261 nan 4.420 nan 0.000 0.321 147 P C -0.985 176.286 177.300 -0.049 0.000 1.304 147 P CA -0.295 62.389 63.100 -0.693 0.000 0.759 147 P CB 1.035 32.258 31.700 -0.794 0.000 1.385 148 E N 0.155 120.170 120.200 -0.308 0.000 2.390 148 E HA 0.246 4.553 4.350 -0.071 0.000 0.261 148 E C -1.729 174.804 176.600 -0.112 0.000 1.076 148 E CA -0.870 55.391 56.400 -0.233 0.000 0.905 148 E CB -0.201 29.232 29.700 -0.446 0.000 0.984 148 E HN 0.426 nan 8.360 nan 0.000 0.427 149 P HA 0.327 nan 4.420 nan 0.000 0.292 149 P C -0.847 176.438 177.300 -0.025 0.000 1.304 149 P CA -0.619 62.450 63.100 -0.053 0.000 0.848 149 P CB 1.154 32.811 31.700 -0.072 0.000 1.260 150 V N -3.336 116.501 119.914 -0.129 0.000 2.919 150 V HA 0.838 4.915 4.120 -0.071 0.000 0.316 150 V C -0.161 175.851 176.094 -0.137 0.000 1.077 150 V CA -0.728 61.453 62.300 -0.199 0.000 0.977 150 V CB 1.103 32.646 31.823 -0.468 0.000 1.039 150 V HN 0.759 nan 8.190 nan 0.000 0.441 151 T N 1.815 116.293 114.554 -0.127 0.000 2.771 151 T HA 0.724 5.031 4.350 -0.071 0.000 0.281 151 T C -0.737 173.883 174.700 -0.133 0.000 0.982 151 T CA -0.436 61.601 62.100 -0.106 0.000 0.978 151 T CB 1.257 70.075 68.868 -0.083 0.000 0.930 151 T HN 1.017 nan 8.240 nan 0.000 0.447 152 L N 3.879 125.025 121.223 -0.129 0.000 2.362 152 L HA 0.784 5.082 4.340 -0.071 0.000 0.275 152 L C -0.216 176.551 176.870 -0.172 0.000 0.998 152 L CA -0.299 54.428 54.840 -0.188 0.000 0.820 152 L CB 1.937 43.877 42.059 -0.199 0.000 1.270 152 L HN 1.117 nan 8.230 nan 0.000 0.415 153 T N -0.726 113.688 114.554 -0.234 0.000 2.887 153 T HA 0.585 4.893 4.350 -0.071 0.000 0.292 153 T C -1.350 173.176 174.700 -0.290 0.000 1.087 153 T CA -0.659 61.353 62.100 -0.147 0.000 1.009 153 T CB 1.243 70.078 68.868 -0.055 0.000 1.203 153 T HN 0.537 nan 8.240 nan 0.000 0.518 154 W N 0.707 121.993 121.300 -0.024 0.000 2.587 154 W HA 0.561 5.181 4.660 -0.067 0.000 0.324 154 W C -0.047 176.466 176.519 -0.010 0.000 1.040 154 W CA -0.381 56.954 57.345 -0.018 0.000 1.222 154 W CB 0.957 30.401 29.460 -0.026 0.000 1.381 154 W HN 0.798 nan 8.180 nan 0.000 0.483 155 N N 1.916 120.750 118.700 0.224 0.000 2.714 155 N HA -0.241 4.456 4.740 -0.071 0.000 0.252 155 N C 0.261 175.820 175.510 0.083 0.000 1.014 155 N CA 1.609 54.742 53.050 0.138 0.000 0.735 155 N CB -1.598 36.975 38.487 0.142 0.000 0.924 155 N HN 0.542 nan 8.380 nan 0.000 0.540 156 S N -2.950 112.778 115.700 0.047 0.000 3.473 156 S HA -0.181 4.247 4.470 -0.071 0.000 0.339 156 S C 1.443 176.057 174.600 0.024 0.000 1.148 156 S CA 1.914 60.124 58.200 0.016 0.000 0.969 156 S CB -1.549 61.657 63.200 0.011 0.000 0.936 156 S HN 1.637 nan 8.310 nan 0.000 0.530 157 G N -0.424 108.406 108.800 0.051 0.000 2.213 157 G HA2 -0.319 3.599 3.960 -0.071 0.000 0.226 157 G HA3 -0.319 3.599 3.960 -0.071 0.000 0.226 157 G C 0.982 175.914 174.900 0.052 0.000 0.992 157 G CA 0.870 45.999 45.100 0.050 0.000 0.632 157 G HN 1.610 nan 8.290 nan 0.000 0.511 158 S N -0.792 114.941 115.700 0.055 0.000 2.402 158 S HA 0.262 4.690 4.470 -0.071 0.000 0.229 158 S C 1.105 175.733 174.600 0.047 0.000 1.021 158 S CA 1.323 59.550 58.200 0.044 0.000 0.974 158 S CB 0.117 63.342 63.200 0.042 0.000 0.800 158 S HN 1.041 nan 8.310 nan 0.000 0.484 159 L N 2.857 124.126 121.223 0.077 0.000 2.270 159 L HA 0.519 4.817 4.340 -0.071 0.000 0.286 159 L C 0.722 177.624 176.870 0.053 0.000 1.059 159 L CA 0.018 54.890 54.840 0.053 0.000 0.839 159 L CB 0.893 42.994 42.059 0.070 0.000 1.221 159 L HN 0.388 nan 8.230 nan 0.000 0.431 160 S N -0.057 115.647 115.700 0.006 0.000 2.663 160 S HA 0.269 4.697 4.470 -0.071 0.000 0.247 160 S C 0.731 175.299 174.600 -0.054 0.000 1.074 160 S CA -0.241 57.958 58.200 -0.000 0.000 0.955 160 S CB 0.071 63.275 63.200 0.008 0.000 0.901 160 S HN 0.445 nan 8.310 nan 0.000 0.505 161 S N 1.267 116.926 115.700 -0.069 0.000 2.580 161 S HA 0.560 4.987 4.470 -0.071 0.000 0.274 161 S C 1.169 175.677 174.600 -0.153 0.000 1.329 161 S CA 0.297 58.439 58.200 -0.097 0.000 1.036 161 S CB 0.734 63.892 63.200 -0.070 0.000 0.919 161 S HN 1.268 nan 8.310 nan 0.000 0.515 162 G N 1.007 109.689 108.800 -0.196 0.000 2.148 162 G HA2 -0.220 3.698 3.960 -0.071 0.000 0.254 162 G HA3 -0.220 3.698 3.960 -0.071 0.000 0.254 162 G C -0.013 174.665 174.900 -0.370 0.000 0.981 162 G CA 0.069 45.015 45.100 -0.257 0.000 0.670 162 G HN 0.664 nan 8.290 nan 0.000 0.528 163 V N 2.184 121.874 119.914 -0.373 0.000 2.439 163 V HA 0.553 4.631 4.120 -0.071 0.000 0.282 163 V C 0.058 175.866 176.094 -0.476 0.000 1.039 163 V CA -0.776 61.328 62.300 -0.327 0.000 0.913 163 V CB 1.496 33.250 31.823 -0.115 0.000 0.983 163 V HN 0.354 nan 8.190 nan 0.000 0.460 164 H N 2.270 121.287 119.070 -0.088 0.000 2.646 164 H HA 0.419 4.931 4.556 -0.072 0.000 0.328 164 H C -0.494 174.654 175.328 -0.299 0.000 0.998 164 H CA -0.411 55.480 56.048 -0.262 0.000 1.225 164 H CB 1.935 31.479 29.762 -0.364 0.000 1.457 164 H HN 0.520 nan 8.280 nan 0.000 0.505 165 T N 4.975 119.418 114.554 -0.186 0.000 2.772 165 T HA 0.322 4.629 4.350 -0.071 0.000 0.288 165 T C 0.062 174.640 174.700 -0.203 0.000 0.994 165 T CA -0.491 61.574 62.100 -0.058 0.000 0.951 165 T CB 0.124 69.014 68.868 0.037 0.000 0.933 165 T HN 0.184 nan 8.240 nan 0.000 0.447 166 F N 3.848 123.864 119.950 0.110 0.000 2.385 166 F HA 0.420 4.902 4.527 -0.074 0.000 0.336 166 F C -1.715 174.131 175.800 0.076 0.000 1.100 166 F CA -2.531 55.520 58.000 0.084 0.000 1.116 166 F CB 0.320 39.366 39.000 0.077 0.000 1.166 166 F HN 0.328 nan 8.300 nan 0.000 0.511 167 P HA 0.067 nan 4.420 nan 0.000 0.265 167 P C -0.744 176.663 177.300 0.178 0.000 1.187 167 P CA -0.167 63.024 63.100 0.152 0.000 0.766 167 P CB 0.348 32.123 31.700 0.126 0.000 0.820 168 A N 3.022 125.935 122.820 0.155 0.000 2.483 168 A HA 0.339 4.616 4.320 -0.071 0.000 0.238 168 A C -0.133 177.584 177.584 0.222 0.000 1.070 168 A CA 0.056 52.210 52.037 0.194 0.000 0.770 168 A CB 0.027 19.114 19.000 0.144 0.000 1.008 168 A HN 0.383 nan 8.150 nan 0.000 0.497 169 V N 2.996 123.047 119.914 0.229 0.000 2.540 169 V HA 0.348 4.425 4.120 -0.071 0.000 0.302 169 V C -0.385 175.776 176.094 0.111 0.000 1.035 169 V CA -0.589 61.811 62.300 0.167 0.000 0.873 169 V CB 1.501 33.378 31.823 0.091 0.000 0.992 169 V HN 0.837 nan 8.190 nan 0.000 0.428 170 L N 4.434 125.647 121.223 -0.016 0.000 2.290 170 L HA 0.576 4.874 4.340 -0.071 0.000 0.284 170 L C -0.232 176.530 176.870 -0.181 0.000 1.078 170 L CA 0.807 55.447 54.840 -0.333 0.000 0.815 170 L CB 0.926 42.724 42.059 -0.435 0.000 1.162 170 L HN 0.825 nan 8.230 nan 0.000 0.435 171 Q N 2.714 122.399 119.800 -0.191 0.000 2.268 171 Q HA 0.356 4.654 4.340 -0.071 0.000 0.266 171 Q C -0.257 175.665 176.000 -0.130 0.000 1.006 171 Q CA -0.446 55.286 55.803 -0.118 0.000 0.824 171 Q CB 1.834 30.530 28.738 -0.069 0.000 1.306 171 Q HN 0.737 nan 8.270 nan 0.000 0.424 172 S N 3.336 118.968 115.700 -0.113 0.000 3.614 172 S HA -0.200 4.227 4.470 -0.071 0.000 0.360 172 S C -0.203 174.305 174.600 -0.154 0.000 1.023 172 S CA 1.188 59.322 58.200 -0.110 0.000 1.114 172 S CB -1.016 62.138 63.200 -0.077 0.000 0.907 172 S HN 1.012 nan 8.310 nan 0.000 0.470 173 D N -2.095 118.179 120.400 -0.209 0.000 2.792 173 D HA -0.177 4.421 4.640 -0.071 0.000 0.192 173 D C -0.058 176.028 176.300 -0.357 0.000 1.007 173 D CA 1.928 55.747 54.000 -0.302 0.000 1.020 173 D CB -0.891 39.736 40.800 -0.289 0.000 1.089 173 D HN 0.646 nan 8.370 nan 0.000 0.438 174 L N -0.626 120.437 121.223 -0.266 0.000 2.301 174 L HA 0.541 4.839 4.340 -0.071 0.000 0.264 174 L C -0.113 176.548 176.870 -0.348 0.000 1.016 174 L CA -1.125 53.590 54.840 -0.209 0.000 0.821 174 L CB 1.296 43.295 42.059 -0.099 0.000 1.346 174 L HN -0.188 nan 8.230 nan 0.000 0.429 175 Y N -0.373 119.736 120.300 -0.319 0.000 2.310 175 Y HA 0.443 4.952 4.550 -0.069 0.000 0.326 175 Y C 0.239 175.861 175.900 -0.464 0.000 1.151 175 Y CA -0.259 57.514 58.100 -0.546 0.000 1.195 175 Y CB 1.880 39.675 38.460 -1.108 0.000 1.210 175 Y HN 0.378 nan 8.280 nan 0.000 0.483 176 T N 4.749 119.310 114.554 0.011 0.000 2.861 176 T HA 0.600 4.908 4.350 -0.071 0.000 0.287 176 T C -1.370 173.456 174.700 0.210 0.000 1.003 176 T CA -0.697 61.483 62.100 0.133 0.000 0.977 176 T CB 1.275 70.198 68.868 0.091 0.000 0.996 176 T HN 0.547 nan 8.240 nan 0.000 0.448 177 L N 2.214 123.597 121.223 0.266 0.000 2.376 177 L HA 0.910 5.208 4.340 -0.071 0.000 0.258 177 L C -0.943 176.041 176.870 0.190 0.000 1.013 177 L CA -0.451 54.529 54.840 0.234 0.000 0.822 177 L CB 2.111 44.318 42.059 0.248 0.000 1.388 177 L HN 0.823 nan 8.230 nan 0.000 0.413 178 S N 1.159 116.996 115.700 0.228 0.000 2.588 178 S HA 0.819 5.247 4.470 -0.071 0.000 0.275 178 S C -1.019 173.818 174.600 0.394 0.000 1.130 178 S CA -0.647 57.699 58.200 0.243 0.000 0.855 178 S CB 1.734 65.032 63.200 0.165 0.000 1.116 178 S HN 0.776 nan 8.310 nan 0.000 0.472 179 S N 0.594 116.527 115.700 0.389 0.000 2.541 179 S HA 0.798 5.226 4.470 -0.071 0.000 0.271 179 S C -0.970 173.951 174.600 0.536 0.000 1.133 179 S CA -0.313 58.178 58.200 0.485 0.000 0.876 179 S CB 1.463 64.918 63.200 0.426 0.000 1.105 179 S HN 1.570 nan 8.310 nan 0.000 0.470 180 S N 2.190 118.160 115.700 0.451 0.000 2.532 180 S HA 0.856 5.283 4.470 -0.071 0.000 0.301 180 S C -0.957 173.578 174.600 -0.108 0.000 1.083 180 S CA -0.703 57.630 58.200 0.221 0.000 1.025 180 S CB 1.558 64.911 63.200 0.254 0.000 1.056 180 S HN 1.050 nan 8.310 nan 0.000 0.494 181 V N 1.785 121.405 119.914 -0.489 0.000 2.709 181 V HA 0.735 4.813 4.120 -0.071 0.000 0.308 181 V C -1.026 174.801 176.094 -0.445 0.000 1.062 181 V CA -0.106 61.784 62.300 -0.683 0.000 0.901 181 V CB 2.256 33.249 31.823 -1.383 0.000 1.003 181 V HN 1.136 nan 8.190 nan 0.000 0.425 182 T N 6.167 120.535 114.554 -0.310 0.000 2.792 182 T HA 0.691 4.998 4.350 -0.071 0.000 0.280 182 T C -0.489 174.107 174.700 -0.173 0.000 0.990 182 T CA -0.246 61.737 62.100 -0.195 0.000 0.960 182 T CB 1.316 70.119 68.868 -0.109 0.000 0.939 182 T HN 1.057 nan 8.240 nan 0.000 0.439 183 V N 0.626 120.461 119.914 -0.132 0.000 3.158 183 V HA 0.890 4.968 4.120 -0.071 0.000 0.311 183 V C 0.326 176.406 176.094 -0.023 0.000 1.181 183 V CA -1.248 61.007 62.300 -0.075 0.000 1.054 183 V CB 1.343 33.132 31.823 -0.057 0.000 1.085 183 V HN 0.875 nan 8.190 nan 0.000 0.446 184 T N -1.449 113.105 114.554 0.001 0.000 2.918 184 T HA 0.200 4.507 4.350 -0.071 0.000 0.302 184 T C 1.176 175.907 174.700 0.052 0.000 1.045 184 T CA 0.704 62.815 62.100 0.019 0.000 1.114 184 T CB 1.058 69.935 68.868 0.015 0.000 0.965 184 T HN 1.052 nan 8.240 nan 0.000 0.540 185 S N 1.141 116.873 115.700 0.052 0.000 2.419 185 S HA -0.134 4.294 4.470 -0.071 0.000 0.235 185 S C 2.074 176.721 174.600 0.079 0.000 1.019 185 S CA 1.452 59.700 58.200 0.080 0.000 0.982 185 S CB -0.828 62.407 63.200 0.059 0.000 0.789 185 S HN 0.959 nan 8.310 nan 0.000 0.490 186 S N -0.928 114.803 115.700 0.052 0.000 2.593 186 S HA 0.080 4.508 4.470 -0.071 0.000 0.217 186 S C 1.459 176.086 174.600 0.044 0.000 0.966 186 S CA 0.650 58.871 58.200 0.035 0.000 0.914 186 S CB -0.233 62.979 63.200 0.020 0.000 0.776 186 S HN 0.418 nan 8.310 nan 0.000 0.523 187 T N 0.368 114.968 114.554 0.077 0.000 2.937 187 T HA 0.154 4.461 4.350 -0.071 0.000 0.260 187 T C -0.243 174.555 174.700 0.164 0.000 1.051 187 T CA 0.534 62.691 62.100 0.096 0.000 1.141 187 T CB -0.083 68.838 68.868 0.088 0.000 0.879 187 T HN 0.688 nan 8.240 nan 0.000 0.459 188 W N 2.402 123.694 121.300 -0.014 0.000 2.915 188 W HA 0.438 5.056 4.660 -0.069 0.000 0.337 188 W C -2.435 174.082 176.519 -0.002 0.000 1.102 188 W CA -2.165 55.176 57.345 -0.007 0.000 1.224 188 W CB 1.691 31.142 29.460 -0.015 0.000 1.416 188 W HN -0.228 nan 8.180 nan 0.000 0.503 189 P HA -0.007 nan 4.420 nan 0.000 0.257 189 P C 0.927 177.887 177.300 -0.567 0.000 1.325 189 P CA 0.662 62.881 63.100 -1.468 0.000 0.850 189 P CB 0.184 30.917 31.700 -1.612 0.000 1.324 190 S N -0.573 114.966 115.700 -0.269 0.000 2.382 190 S HA -0.124 4.304 4.470 -0.071 0.000 0.228 190 S C 0.788 175.337 174.600 -0.086 0.000 1.027 190 S CA 0.832 58.947 58.200 -0.141 0.000 0.991 190 S CB -0.671 62.485 63.200 -0.073 0.000 0.823 190 S HN 0.319 nan 8.310 nan 0.000 0.469 191 E N 1.015 121.197 120.200 -0.031 0.000 2.202 191 E HA 0.510 4.817 4.350 -0.071 0.000 0.272 191 E C -0.954 175.714 176.600 0.113 0.000 0.951 191 E CA -0.511 55.913 56.400 0.040 0.000 0.813 191 E CB 1.562 31.305 29.700 0.071 0.000 1.151 191 E HN 0.121 nan 8.360 nan 0.000 0.398 192 S N 2.101 117.870 115.700 0.115 0.000 2.505 192 S HA 0.285 4.712 4.470 -0.071 0.000 0.276 192 S C -0.392 174.342 174.600 0.223 0.000 1.274 192 S CA -0.289 58.009 58.200 0.163 0.000 1.053 192 S CB -0.024 63.240 63.200 0.108 0.000 0.919 192 S HN 0.352 nan 8.310 nan 0.000 0.490 193 I N 4.460 125.217 120.570 0.311 0.000 2.478 193 I HA 0.301 4.429 4.170 -0.071 0.000 0.287 193 I C -0.548 175.760 176.117 0.320 0.000 1.042 193 I CA -0.403 61.073 61.300 0.294 0.000 1.067 193 I CB 2.388 40.525 38.000 0.228 0.000 1.233 193 I HN 0.500 nan 8.210 nan 0.000 0.431 194 T N 4.241 118.975 114.554 0.300 0.000 2.848 194 T HA 0.194 4.502 4.350 -0.071 0.000 0.285 194 T C -0.712 174.039 174.700 0.085 0.000 0.995 194 T CA -0.364 61.848 62.100 0.186 0.000 0.970 194 T CB 1.721 70.648 68.868 0.098 0.000 0.976 194 T HN 0.607 nan 8.240 nan 0.000 0.441 195 c N 4.412 122.900 118.600 -0.186 0.000 2.499 195 c HA 0.456 4.983 4.570 -0.071 0.000 0.386 195 c C 0.042 173.913 174.090 -0.365 0.000 1.293 195 c CA -0.625 55.305 56.329 -0.666 0.000 1.884 195 c CB -1.724 40.352 42.510 -0.724 0.000 2.509 195 c HN 0.909 nan 8.230 nan 0.000 0.566 196 N N 3.970 122.451 118.700 -0.365 0.000 2.446 196 N HA 0.580 5.278 4.740 -0.071 0.000 0.265 196 N C -1.357 174.013 175.510 -0.235 0.000 0.975 196 N CA -0.521 52.395 53.050 -0.224 0.000 0.928 196 N CB 1.721 40.121 38.487 -0.145 0.000 1.160 196 N HN 0.431 nan 8.380 nan 0.000 0.495 197 V N 1.206 121.002 119.914 -0.196 0.000 2.444 197 V HA 0.761 4.839 4.120 -0.071 0.000 0.294 197 V C -0.372 175.635 176.094 -0.145 0.000 1.022 197 V CA -0.836 61.347 62.300 -0.194 0.000 0.850 197 V CB 1.321 33.010 31.823 -0.224 0.000 0.992 197 V HN 0.787 nan 8.190 nan 0.000 0.426 198 A N 3.234 125.977 122.820 -0.129 0.000 2.317 198 A HA 0.691 4.969 4.320 -0.071 0.000 0.327 198 A C -0.540 177.008 177.584 -0.060 0.000 1.178 198 A CA -0.477 51.508 52.037 -0.086 0.000 0.817 198 A CB 0.626 19.579 19.000 -0.079 0.000 1.189 198 A HN 0.983 nan 8.150 nan 0.000 0.489 199 H N 4.319 123.292 119.070 -0.161 0.000 2.736 199 H HA 0.269 4.778 4.556 -0.079 0.000 0.271 199 H C -2.207 173.059 175.328 -0.103 0.000 1.184 199 H CA -1.950 53.997 56.048 -0.167 0.000 1.378 199 H CB 1.532 31.189 29.762 -0.174 0.000 1.428 199 H HN 0.385 nan 8.280 nan 0.000 0.500 200 P HA -0.220 nan 4.420 nan 0.000 0.216 200 P C 1.411 178.522 177.300 -0.316 0.000 1.157 200 P CA 2.211 65.171 63.100 -0.234 0.000 0.880 200 P CB 0.206 31.795 31.700 -0.184 0.000 0.791 201 A N -0.202 122.293 122.820 -0.541 0.000 1.908 201 A HA -0.205 4.072 4.320 -0.071 0.000 0.218 201 A C 2.171 179.602 177.584 -0.255 0.000 1.181 201 A CA 2.501 54.301 52.037 -0.394 0.000 0.627 201 A CB -1.526 17.234 19.000 -0.399 0.000 0.818 201 A HN 0.375 nan 8.150 nan 0.000 0.445 202 S N -2.282 113.252 115.700 -0.276 0.000 2.605 202 S HA 0.281 4.708 4.470 -0.071 0.000 0.217 202 S C 0.675 175.265 174.600 -0.016 0.000 0.958 202 S CA 0.750 58.946 58.200 -0.007 0.000 0.919 202 S CB -0.227 63.104 63.200 0.219 0.000 0.780 202 S HN 0.692 nan 8.310 nan 0.000 0.507 203 S N 1.445 117.103 115.700 -0.070 0.000 3.587 203 S HA -0.140 4.287 4.470 -0.071 0.000 0.337 203 S C 0.373 174.958 174.600 -0.024 0.000 1.119 203 S CA 1.031 59.202 58.200 -0.048 0.000 0.976 203 S CB -2.172 61.008 63.200 -0.033 0.000 0.922 203 S HN 1.131 nan 8.310 nan 0.000 0.503 204 T N -1.033 113.516 114.554 -0.009 0.000 2.888 204 T HA 0.751 5.058 4.350 -0.071 0.000 0.284 204 T C -0.811 173.878 174.700 -0.018 0.000 1.017 204 T CA -0.831 61.269 62.100 0.000 0.000 1.022 204 T CB 2.073 70.956 68.868 0.025 0.000 1.013 204 T HN 0.218 nan 8.240 nan 0.000 0.465 205 K N 1.586 121.967 120.400 -0.031 0.000 2.601 205 K HA 0.586 4.864 4.320 -0.071 0.000 0.249 205 K C -1.079 175.490 176.600 -0.051 0.000 0.966 205 K CA -0.891 55.367 56.287 -0.048 0.000 0.827 205 K CB 2.333 34.807 32.500 -0.043 0.000 1.178 205 K HN 0.735 nan 8.250 nan 0.000 0.437 206 V N -1.086 118.785 119.914 -0.071 0.000 2.823 206 V HA 0.627 4.704 4.120 -0.071 0.000 0.312 206 V C -1.134 174.911 176.094 -0.082 0.000 1.072 206 V CA -0.756 61.503 62.300 -0.069 0.000 0.937 206 V CB 2.198 33.977 31.823 -0.074 0.000 1.013 206 V HN 0.556 nan 8.190 nan 0.000 0.430 207 D N 2.803 123.167 120.400 -0.060 0.000 2.256 207 D HA 0.559 5.157 4.640 -0.071 0.000 0.246 207 D C -0.780 175.495 176.300 -0.042 0.000 1.042 207 D CA -0.397 53.567 54.000 -0.060 0.000 0.841 207 D CB 2.135 42.917 40.800 -0.031 0.000 1.223 207 D HN 0.545 nan 8.370 nan 0.000 0.470 208 K N 1.717 122.088 120.400 -0.049 0.000 2.579 208 K HA 0.229 4.506 4.320 -0.071 0.000 0.250 208 K C -0.269 176.356 176.600 0.040 0.000 0.952 208 K CA -0.655 55.629 56.287 -0.004 0.000 0.857 208 K CB 2.695 35.187 32.500 -0.015 0.000 1.123 208 K HN 0.283 nan 8.250 nan 0.000 0.433 209 K N 3.480 123.928 120.400 0.080 0.000 2.350 209 K HA 0.156 4.434 4.320 -0.071 0.000 0.279 209 K C 0.057 176.768 176.600 0.185 0.000 1.027 209 K CA -0.464 55.907 56.287 0.139 0.000 0.969 209 K CB 0.506 33.083 32.500 0.128 0.000 0.954 209 K HN 0.365 nan 8.250 nan 0.000 0.474 210 I N 6.321 127.046 120.570 0.258 0.000 2.379 210 I HA 0.054 4.182 4.170 -0.071 0.000 0.290 210 I C 0.224 176.616 176.117 0.459 0.000 1.063 210 I CA -0.302 61.169 61.300 0.284 0.000 1.351 210 I CB 0.147 38.241 38.000 0.156 0.000 1.410 210 I HN 0.375 nan 8.210 nan 0.000 0.505 211 V N 6.134 126.271 119.914 0.372 0.000 2.628 211 V HA 0.686 4.764 4.120 -0.071 0.000 0.306 211 V C -2.552 173.778 176.094 0.392 0.000 1.045 211 V CA -2.362 60.145 62.300 0.346 0.000 0.905 211 V CB 1.561 33.487 31.823 0.173 0.000 0.997 211 V HN 0.490 nan 8.190 nan 0.000 0.436 212 P HA 0.185 nan 4.420 nan 0.000 0.264 212 P C -0.203 177.187 177.300 0.150 0.000 1.183 212 P CA 0.325 63.550 63.100 0.209 0.000 0.763 212 P CB 0.299 31.971 31.700 -0.047 0.000 0.807 213 R N 0.000 120.590 120.500 0.150 0.000 2.786 213 R HA 0.000 4.298 4.340 -0.071 0.000 0.208 213 R CA 0.000 56.158 56.100 0.096 0.000 0.921 213 R CB 0.000 30.354 30.300 0.089 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535