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 3cd9_1_A DATA FIRST_RESID 3 DATA SEQUENCE KGEELFTGVV PILVELDGDV NGHKFSVSGE GEGDATYGKL TLKFISTTGK DATA SEQUENCE LPVPWPTLVT TLXXXVQCFS RYPDHMKRHD FFKSAMPEGY VQERTISFKD DATA SEQUENCE DGNYKTRAEV KFEGDTLVNR IELKGIDFKE DGNILGHKLE YNYNESNVYI DATA SEQUENCE MADKQKNGIK ANFKTRHNIE DGSVQLADHY QQNTPIGDGP VLLPDNHYLS DATA SEQUENCE TCSALSKDPN EKRDHMVLLE FVTAAGIT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.590 176.600 -0.017 0.000 0.988 3 K CA 0.000 56.268 56.287 -0.031 0.000 0.838 3 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 4 G N 2.184 110.982 108.800 -0.002 0.000 2.442 4 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.219 4 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.219 4 G C 1.485 176.482 174.900 0.161 0.000 1.141 4 G CA 1.918 47.057 45.100 0.065 0.000 0.763 4 G HN 0.857 nan 8.290 nan 0.000 0.554 5 E N 0.685 120.935 120.200 0.084 0.000 2.204 5 E HA -0.135 4.214 4.350 -0.002 0.000 0.195 5 E C 1.906 178.600 176.600 0.157 0.000 0.990 5 E CA 1.261 57.732 56.400 0.117 0.000 0.821 5 E CB -0.390 29.309 29.700 -0.001 0.000 0.750 5 E HN 0.570 nan 8.360 nan 0.000 0.477 6 E N 0.829 121.069 120.200 0.068 0.000 2.268 6 E HA -0.095 4.254 4.350 -0.002 0.000 0.195 6 E C 1.930 178.519 176.600 -0.018 0.000 0.995 6 E CA 0.725 57.137 56.400 0.020 0.000 0.836 6 E CB -0.110 29.577 29.700 -0.022 0.000 0.763 6 E HN 0.397 nan 8.360 nan 0.000 0.491 7 L N -0.385 120.803 121.223 -0.057 0.000 2.465 7 L HA -0.046 4.293 4.340 -0.002 0.000 0.224 7 L C 0.975 177.615 176.870 -0.383 0.000 1.145 7 L CA 0.599 55.247 54.840 -0.319 0.000 0.834 7 L CB 0.039 41.733 42.059 -0.608 0.000 0.944 7 L HN 0.110 nan 8.230 nan 0.000 0.451 8 F N -1.735 118.237 119.950 0.035 0.000 2.683 8 F HA 0.058 4.584 4.527 -0.001 0.000 0.306 8 F C 2.188 178.034 175.800 0.077 0.000 1.102 8 F CA 0.103 58.155 58.000 0.087 0.000 1.244 8 F CB -0.128 38.889 39.000 0.028 0.000 1.029 8 F HN -0.019 nan 8.300 nan 0.000 0.545 9 T N -2.553 112.092 114.554 0.151 0.000 2.962 9 T HA 0.179 4.528 4.350 -0.002 0.000 0.270 9 T C 1.235 175.995 174.700 0.099 0.000 1.088 9 T CA 0.873 63.032 62.100 0.099 0.000 1.127 9 T CB -0.246 68.652 68.868 0.051 0.000 0.883 9 T HN 0.195 nan 8.240 nan 0.000 0.493 10 G N 0.384 109.250 108.800 0.109 0.000 3.075 10 G HA2 0.567 4.526 3.960 -0.002 0.000 0.253 10 G HA3 0.567 4.526 3.960 -0.002 0.000 0.253 10 G C -1.090 173.903 174.900 0.157 0.000 1.353 10 G CA -0.797 44.371 45.100 0.113 0.000 1.051 10 G HN 0.219 nan 8.290 nan 0.000 0.553 11 V N 0.195 120.185 119.914 0.126 0.000 2.488 11 V HA 0.364 4.483 4.120 -0.002 0.000 0.277 11 V C -0.077 176.080 176.094 0.106 0.000 1.046 11 V CA -0.250 62.119 62.300 0.115 0.000 0.986 11 V CB 0.995 32.858 31.823 0.067 0.000 0.989 11 V HN 0.369 nan 8.190 nan 0.000 0.475 12 V N 7.815 127.812 119.914 0.138 0.000 2.448 12 V HA 0.419 4.538 4.120 -0.002 0.000 0.295 12 V C -2.238 173.891 176.094 0.059 0.000 1.025 12 V CA -1.930 60.467 62.300 0.161 0.000 0.859 12 V CB 2.135 34.174 31.823 0.360 0.000 0.988 12 V HN 0.735 nan 8.190 nan 0.000 0.431 13 P HA 0.390 nan 4.420 nan 0.000 0.271 13 P C -0.879 176.410 177.300 -0.019 0.000 1.218 13 P CA 0.028 63.119 63.100 -0.014 0.000 0.780 13 P CB 0.947 32.648 31.700 0.000 0.000 0.901 14 I N 2.510 123.036 120.570 -0.073 0.000 2.545 14 I HA 0.405 4.574 4.170 -0.002 0.000 0.292 14 I C -0.119 175.965 176.117 -0.055 0.000 1.040 14 I CA -0.893 60.370 61.300 -0.063 0.000 1.068 14 I CB 1.779 39.705 38.000 -0.124 0.000 1.251 14 I HN 0.062 nan 8.210 nan 0.000 0.424 15 L N 6.251 127.461 121.223 -0.022 0.000 2.365 15 L HA 0.714 5.053 4.340 -0.002 0.000 0.273 15 L C -0.964 175.931 176.870 0.041 0.000 1.000 15 L CA -0.959 53.880 54.840 -0.003 0.000 0.819 15 L CB 2.267 44.326 42.059 0.001 0.000 1.284 15 L HN 0.242 nan 8.230 nan 0.000 0.418 16 V N 1.837 121.803 119.914 0.087 0.000 2.588 16 V HA 0.531 4.651 4.120 -0.002 0.000 0.304 16 V C -0.696 175.491 176.094 0.156 0.000 1.042 16 V CA -0.640 61.757 62.300 0.162 0.000 0.877 16 V CB 2.192 34.221 31.823 0.343 0.000 0.996 16 V HN 0.638 nan 8.190 nan 0.000 0.425 17 E N 4.238 124.508 120.200 0.115 0.000 2.265 17 E HA 0.521 4.870 4.350 -0.002 0.000 0.262 17 E C -1.395 175.242 176.600 0.063 0.000 0.889 17 E CA -0.398 56.056 56.400 0.090 0.000 0.789 17 E CB 3.070 32.803 29.700 0.055 0.000 1.221 17 E HN 0.645 nan 8.360 nan 0.000 0.414 18 L N 2.567 123.822 121.223 0.053 0.000 2.362 18 L HA 0.516 4.855 4.340 -0.002 0.000 0.275 18 L C -1.177 175.638 176.870 -0.092 0.000 0.998 18 L CA -0.556 54.277 54.840 -0.012 0.000 0.820 18 L CB 1.465 43.527 42.059 0.005 0.000 1.270 18 L HN 0.228 nan 8.230 nan 0.000 0.415 19 D N 3.912 124.219 120.400 -0.155 0.000 2.278 19 D HA 0.600 5.239 4.640 -0.002 0.000 0.245 19 D C -0.374 175.671 176.300 -0.426 0.000 1.052 19 D CA -0.073 53.774 54.000 -0.255 0.000 0.834 19 D CB 2.258 42.965 40.800 -0.154 0.000 1.194 19 D HN 0.739 nan 8.370 nan 0.000 0.481 20 G N 0.552 108.868 108.800 -0.807 0.000 2.519 20 G HA2 0.469 4.428 3.960 -0.002 0.000 0.307 20 G HA3 0.469 4.428 3.960 -0.002 0.000 0.307 20 G C -1.398 173.068 174.900 -0.724 0.000 1.266 20 G CA -0.476 43.955 45.100 -1.114 0.000 0.970 20 G HN 0.292 nan 8.290 nan 0.000 0.481 21 D N 0.863 121.081 120.400 -0.303 0.000 2.479 21 D HA 0.360 4.999 4.640 -0.002 0.000 0.246 21 D C -1.223 175.132 176.300 0.091 0.000 1.336 21 D CA -0.264 53.714 54.000 -0.037 0.000 0.967 21 D CB 1.844 42.620 40.800 -0.039 0.000 1.275 21 D HN 0.166 nan 8.370 nan 0.000 0.577 22 V N 4.584 124.629 119.914 0.218 0.000 2.350 22 V HA 0.303 4.422 4.120 -0.002 0.000 0.285 22 V C 0.296 176.532 176.094 0.237 0.000 1.014 22 V CA -0.789 61.620 62.300 0.182 0.000 0.831 22 V CB 1.050 32.886 31.823 0.023 0.000 1.000 22 V HN 0.665 nan 8.190 nan 0.000 0.433 23 N N 4.204 123.049 118.700 0.242 0.000 2.721 23 N HA -0.220 4.519 4.740 -0.002 0.000 0.249 23 N C 1.197 176.762 175.510 0.091 0.000 1.072 23 N CA 1.769 54.948 53.050 0.215 0.000 0.710 23 N CB -1.019 37.637 38.487 0.281 0.000 0.993 23 N HN 1.416 nan 8.380 nan 0.000 0.547 24 G N -2.206 106.624 108.800 0.050 0.000 2.205 24 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.261 24 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.261 24 G C -0.144 174.689 174.900 -0.112 0.000 0.980 24 G CA 0.471 45.536 45.100 -0.057 0.000 0.632 24 G HN 0.713 nan 8.290 nan 0.000 0.533 25 H N 1.823 120.924 119.070 0.053 0.000 2.864 25 H HA 0.482 5.037 4.556 -0.002 0.000 0.281 25 H C 0.508 175.927 175.328 0.151 0.000 1.093 25 H CA 0.082 56.172 56.048 0.070 0.000 1.453 25 H CB 0.708 30.487 29.762 0.029 0.000 1.462 25 H HN 0.088 nan 8.280 nan 0.000 0.480 26 K N 4.526 125.043 120.400 0.194 0.000 2.143 26 K HA 0.353 4.672 4.320 -0.002 0.000 0.272 26 K C -0.523 176.217 176.600 0.232 0.000 1.001 26 K CA -0.487 55.873 56.287 0.122 0.000 0.915 26 K CB 1.333 33.846 32.500 0.023 0.000 1.047 26 K HN 0.572 nan 8.250 nan 0.000 0.458 27 F N -2.397 117.530 119.950 -0.038 0.000 2.686 27 F HA 0.588 5.114 4.527 -0.001 0.000 0.311 27 F C -0.885 174.889 175.800 -0.044 0.000 1.128 27 F CA -0.983 56.986 58.000 -0.051 0.000 0.946 27 F CB 1.559 40.499 39.000 -0.099 0.000 1.336 27 F HN 0.223 nan 8.300 nan 0.000 0.457 28 S N 0.815 116.564 115.700 0.082 0.000 2.549 28 S HA 0.811 5.280 4.470 -0.002 0.000 0.280 28 S C -1.495 173.196 174.600 0.152 0.000 1.109 28 S CA -0.769 57.439 58.200 0.014 0.000 0.905 28 S CB 2.188 65.394 63.200 0.010 0.000 1.081 28 S HN 0.632 nan 8.310 nan 0.000 0.477 29 V N 2.019 122.024 119.914 0.151 0.000 2.638 29 V HA 0.609 4.728 4.120 -0.002 0.000 0.306 29 V C -0.536 175.702 176.094 0.240 0.000 1.052 29 V CA -0.576 61.883 62.300 0.264 0.000 0.885 29 V CB 2.112 34.133 31.823 0.331 0.000 0.999 29 V HN 0.861 nan 8.190 nan 0.000 0.424 30 S N 2.422 118.281 115.700 0.264 0.000 2.473 30 S HA 0.835 5.304 4.470 -0.002 0.000 0.307 30 S C 0.186 174.934 174.600 0.246 0.000 1.094 30 S CA -0.479 57.846 58.200 0.208 0.000 1.070 30 S CB 1.773 65.050 63.200 0.129 0.000 1.019 30 S HN 1.108 nan 8.310 nan 0.000 0.480 31 G N 1.647 110.571 108.800 0.206 0.000 2.519 31 G HA2 0.717 4.676 3.960 -0.002 0.000 0.307 31 G HA3 0.717 4.676 3.960 -0.002 0.000 0.307 31 G C -1.471 173.357 174.900 -0.119 0.000 1.266 31 G CA -0.679 44.406 45.100 -0.025 0.000 0.970 31 G HN 0.590 nan 8.290 nan 0.000 0.481 32 E N -0.543 119.509 120.200 -0.246 0.000 2.356 32 E HA 0.691 5.040 4.350 -0.002 0.000 0.275 32 E C -0.039 176.411 176.600 -0.249 0.000 0.904 32 E CA -0.740 55.551 56.400 -0.182 0.000 0.757 32 E CB 2.700 32.327 29.700 -0.121 0.000 1.232 32 E HN 0.920 nan 8.360 nan 0.000 0.442 33 G N 1.397 110.077 108.800 -0.200 0.000 2.441 33 G HA2 0.331 4.290 3.960 -0.002 0.000 0.225 33 G HA3 0.331 4.290 3.960 -0.002 0.000 0.225 33 G C -1.645 173.142 174.900 -0.188 0.000 1.200 33 G CA -0.567 44.409 45.100 -0.206 0.000 0.947 33 G HN 0.586 nan 8.290 nan 0.000 0.484 34 E N -1.350 118.715 120.200 -0.226 0.000 2.412 34 E HA 0.618 4.967 4.350 -0.002 0.000 0.279 34 E C -0.621 175.748 176.600 -0.385 0.000 0.984 34 E CA -0.914 55.338 56.400 -0.247 0.000 0.788 34 E CB 1.872 31.487 29.700 -0.141 0.000 1.277 34 E HN 1.233 nan 8.360 nan 0.000 0.455 35 G N 0.455 108.935 108.800 -0.532 0.000 2.542 35 G HA2 0.472 4.431 3.960 -0.002 0.000 0.311 35 G HA3 0.472 4.431 3.960 -0.002 0.000 0.311 35 G C -1.539 173.290 174.900 -0.118 0.000 1.298 35 G CA -0.463 44.178 45.100 -0.765 0.000 0.973 35 G HN 0.430 nan 8.290 nan 0.000 0.487 36 D N 1.493 121.945 120.400 0.088 0.000 2.405 36 D HA 0.423 5.062 4.640 -0.002 0.000 0.264 36 D C 1.203 177.694 176.300 0.318 0.000 1.240 36 D CA -0.131 54.026 54.000 0.262 0.000 0.893 36 D CB 1.187 42.147 40.800 0.266 0.000 1.198 36 D HN 0.372 nan 8.370 nan 0.000 0.514 37 A N 1.779 124.843 122.820 0.406 0.000 2.070 37 A HA -0.125 4.194 4.320 -0.002 0.000 0.220 37 A C 1.980 179.626 177.584 0.103 0.000 1.159 37 A CA 1.487 53.695 52.037 0.284 0.000 0.656 37 A CB -0.342 18.810 19.000 0.254 0.000 0.800 37 A HN 0.498 nan 8.150 nan 0.000 0.453 38 T N -1.182 113.367 114.554 -0.009 0.000 2.803 38 T HA -0.172 4.177 4.350 -0.002 0.000 0.269 38 T C 0.872 175.239 174.700 -0.554 0.000 1.052 38 T CA 1.849 63.740 62.100 -0.349 0.000 1.136 38 T CB -0.397 68.119 68.868 -0.587 0.000 0.864 38 T HN 0.708 nan 8.240 nan 0.000 0.467 39 Y N -0.469 119.913 120.300 0.136 0.000 2.557 39 Y HA 0.475 5.024 4.550 -0.002 0.000 0.247 39 Y C 1.624 177.641 175.900 0.195 0.000 1.164 39 Y CA -0.759 57.430 58.100 0.149 0.000 1.218 39 Y CB 0.011 38.568 38.460 0.161 0.000 1.210 39 Y HN 0.188 nan 8.280 nan 0.000 0.529 40 G N 1.485 110.424 108.800 0.232 0.000 2.283 40 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.280 40 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.280 40 G C 0.147 175.145 174.900 0.163 0.000 1.029 40 G CA 0.519 45.735 45.100 0.193 0.000 0.840 40 G HN 0.375 nan 8.290 nan 0.000 0.505 41 K N -0.255 120.225 120.400 0.134 0.000 2.206 41 K HA 0.728 5.047 4.320 -0.002 0.000 0.264 41 K C -0.136 176.341 176.600 -0.205 0.000 0.967 41 K CA -0.903 55.310 56.287 -0.123 0.000 0.844 41 K CB 0.647 33.167 32.500 0.034 0.000 1.099 41 K HN 0.152 nan 8.250 nan 0.000 0.441 42 L N 3.398 124.410 121.223 -0.352 0.000 2.362 42 L HA 0.440 4.779 4.340 -0.002 0.000 0.275 42 L C -0.566 176.115 176.870 -0.314 0.000 0.998 42 L CA -0.773 53.877 54.840 -0.318 0.000 0.820 42 L CB 2.246 44.160 42.059 -0.242 0.000 1.270 42 L HN 0.754 nan 8.230 nan 0.000 0.415 43 T N 1.663 116.056 114.554 -0.268 0.000 2.847 43 T HA 0.775 5.124 4.350 -0.002 0.000 0.291 43 T C -0.722 173.834 174.700 -0.241 0.000 0.998 43 T CA -0.612 61.354 62.100 -0.224 0.000 0.967 43 T CB 1.001 69.761 68.868 -0.179 0.000 0.954 43 T HN 0.325 nan 8.240 nan 0.000 0.441 44 L N 2.293 123.360 121.223 -0.261 0.000 2.422 44 L HA 0.649 4.988 4.340 -0.002 0.000 0.264 44 L C -0.477 176.089 176.870 -0.507 0.000 0.984 44 L CA -0.978 53.601 54.840 -0.434 0.000 0.819 44 L CB 2.800 44.551 42.059 -0.513 0.000 1.330 44 L HN 0.632 nan 8.230 nan 0.000 0.410 45 K N 2.478 122.531 120.400 -0.578 0.000 2.413 45 K HA 0.621 4.940 4.320 -0.002 0.000 0.257 45 K C -1.708 174.561 176.600 -0.552 0.000 0.946 45 K CA -0.428 55.601 56.287 -0.430 0.000 0.823 45 K CB 1.137 33.509 32.500 -0.214 0.000 1.109 45 K HN 0.277 nan 8.250 nan 0.000 0.427 46 F N 4.516 124.423 119.950 -0.072 0.000 2.450 46 F HA 0.528 5.054 4.527 -0.001 0.000 0.332 46 F C 0.078 175.891 175.800 0.022 0.000 1.093 46 F CA -0.797 57.197 58.000 -0.009 0.000 1.003 46 F CB 1.313 40.315 39.000 0.004 0.000 1.151 46 F HN 0.238 nan 8.300 nan 0.000 0.474 47 I N 1.327 122.112 120.570 0.357 0.000 2.498 47 I HA 0.245 4.414 4.170 -0.002 0.000 0.290 47 I C -0.388 176.001 176.117 0.455 0.000 1.032 47 I CA -0.774 60.739 61.300 0.355 0.000 1.073 47 I CB 2.206 40.318 38.000 0.186 0.000 1.251 47 I HN 0.501 nan 8.210 nan 0.000 0.426 48 S N 2.680 118.684 115.700 0.507 0.000 2.474 48 S HA 0.198 4.667 4.470 -0.002 0.000 0.276 48 S C 0.971 175.700 174.600 0.214 0.000 1.227 48 S CA -0.068 58.334 58.200 0.336 0.000 1.050 48 S CB 0.421 63.766 63.200 0.243 0.000 0.939 48 S HN 0.810 nan 8.310 nan 0.000 0.490 49 T N 1.127 115.783 114.554 0.170 0.000 2.990 49 T HA 0.169 4.518 4.350 -0.002 0.000 0.250 49 T C 1.157 175.910 174.700 0.090 0.000 1.041 49 T CA 0.621 62.792 62.100 0.118 0.000 1.010 49 T CB -0.104 68.825 68.868 0.102 0.000 1.003 49 T HN 0.682 nan 8.240 nan 0.000 0.499 50 T N -0.360 114.252 114.554 0.095 0.000 1.559 50 T HA 0.601 4.950 4.350 -0.002 0.000 0.177 50 T C 1.166 175.914 174.700 0.080 0.000 0.688 50 T CA 0.086 62.230 62.100 0.075 0.000 1.094 50 T CB -0.203 68.701 68.868 0.059 0.000 3.358 50 T HN 0.328 nan 8.240 nan 0.000 0.413 51 G N 1.675 110.531 108.800 0.094 0.000 2.484 51 G HA2 0.430 4.389 3.960 -0.002 0.000 0.235 51 G HA3 0.430 4.389 3.960 -0.002 0.000 0.235 51 G C 0.245 175.186 174.900 0.069 0.000 1.282 51 G CA -0.077 45.077 45.100 0.090 0.000 0.857 51 G HN 0.963 nan 8.290 nan 0.000 0.571 52 K N 2.617 123.034 120.400 0.029 0.000 2.504 52 K HA 0.063 4.383 4.320 -0.002 0.000 0.278 52 K C 0.869 177.403 176.600 -0.111 0.000 1.025 52 K CA 0.012 56.280 56.287 -0.031 0.000 1.093 52 K CB -0.194 32.286 32.500 -0.033 0.000 0.873 52 K HN 0.563 nan 8.250 nan 0.000 0.483 53 L N 5.126 126.221 121.223 -0.214 0.000 2.745 53 L HA -0.007 4.332 4.340 -0.002 0.000 0.273 53 L C -0.895 175.731 176.870 -0.406 0.000 1.156 53 L CA -0.704 53.850 54.840 -0.476 0.000 0.982 53 L CB 0.943 42.630 42.059 -0.621 0.000 1.295 53 L HN 0.739 nan 8.230 nan 0.000 0.483 54 P HA 0.011 nan 4.420 nan 0.000 0.249 54 P C -0.112 176.825 177.300 -0.606 0.000 1.229 54 P CA 0.425 63.243 63.100 -0.470 0.000 0.788 54 P CB 0.272 31.669 31.700 -0.505 0.000 1.072 55 V N -4.853 114.668 119.914 -0.656 0.000 3.040 55 V HA 0.723 4.842 4.120 -0.002 0.000 0.312 55 V C -3.250 172.588 176.094 -0.426 0.000 1.115 55 V CA -3.284 58.629 62.300 -0.646 0.000 0.998 55 V CB 1.593 33.069 31.823 -0.578 0.000 1.042 55 V HN -0.344 nan 8.190 nan 0.000 0.433 56 P HA 0.249 nan 4.420 nan 0.000 0.276 56 P C -0.058 177.217 177.300 -0.041 0.000 1.230 56 P CA 0.134 63.194 63.100 -0.068 0.000 0.776 56 P CB 0.468 32.155 31.700 -0.022 0.000 0.888 57 W N 4.090 125.432 121.300 0.071 0.000 2.304 57 W HA -0.174 4.485 4.660 -0.002 0.000 0.315 57 W C -0.643 175.928 176.519 0.087 0.000 1.233 57 W CA 1.461 58.864 57.345 0.095 0.000 1.261 57 W CB -2.405 27.198 29.460 0.238 0.000 1.150 57 W HN 0.544 nan 8.180 nan 0.000 0.494 58 P HA -0.195 nan 4.420 nan 0.000 0.219 58 P C 1.550 178.965 177.300 0.191 0.000 1.146 58 P CA 2.702 65.974 63.100 0.287 0.000 0.808 58 P CB -0.563 31.273 31.700 0.227 0.000 0.779 59 T N -3.991 110.583 114.554 0.034 0.000 3.113 59 T HA 0.009 4.358 4.350 -0.002 0.000 0.263 59 T C 1.390 176.315 174.700 0.374 0.000 1.143 59 T CA 0.733 62.897 62.100 0.106 0.000 1.090 59 T CB -0.899 67.971 68.868 0.003 0.000 0.922 59 T HN 0.081 nan 8.240 nan 0.000 0.521 60 L N 0.075 121.461 121.223 0.273 0.000 2.616 60 L HA 0.270 4.609 4.340 -0.002 0.000 0.229 60 L C 2.428 179.399 176.870 0.169 0.000 1.110 60 L CA -0.136 54.839 54.840 0.224 0.000 0.884 60 L CB -0.003 42.128 42.059 0.120 0.000 1.115 60 L HN 0.100 nan 8.230 nan 0.000 0.481 61 V N 0.668 120.704 119.914 0.204 0.000 2.252 61 V HA -0.338 3.781 4.120 -0.002 0.000 0.249 61 V C 2.806 178.962 176.094 0.103 0.000 1.056 61 V CA 2.821 65.166 62.300 0.075 0.000 1.022 61 V CB -0.971 30.839 31.823 -0.022 0.000 0.641 61 V HN 0.682 nan 8.190 nan 0.000 0.445 62 T N -3.235 111.478 114.554 0.265 0.000 2.867 62 T HA -0.183 4.166 4.350 -0.002 0.000 0.268 62 T C 1.726 176.580 174.700 0.257 0.000 1.057 62 T CA 1.932 64.200 62.100 0.280 0.000 1.136 62 T CB -0.583 68.565 68.868 0.467 0.000 0.874 62 T HN 0.474 nan 8.240 nan 0.000 0.466 63 T N 1.927 116.633 114.554 0.254 0.000 2.809 63 T HA 0.277 4.626 4.350 -0.002 0.000 0.260 63 T C 1.002 175.775 174.700 0.121 0.000 1.039 63 T CA 0.388 62.608 62.100 0.200 0.000 1.141 63 T CB -0.365 68.616 68.868 0.188 0.000 0.869 63 T HN 0.299 nan 8.240 nan 0.000 0.437 69 Q N 0.388 120.126 119.800 -0.102 0.000 2.500 69 Q HA -0.070 4.269 4.340 -0.002 0.000 0.213 69 Q C 2.147 177.769 176.000 -0.630 0.000 0.974 69 Q CA 1.673 57.167 55.803 -0.515 0.000 0.918 69 Q CB -0.013 28.094 28.738 -1.051 0.000 0.980 69 Q HN 1.127 nan 8.270 nan 0.000 0.505 70 C N -1.220 117.883 119.300 -0.329 0.000 2.409 70 C HA -0.068 4.391 4.460 -0.002 0.000 0.288 70 C C 1.652 176.194 174.990 -0.746 0.000 1.395 70 C CA -0.116 58.618 59.018 -0.473 0.000 1.792 70 C CB -1.395 26.056 27.740 -0.480 0.000 1.847 70 C HN 0.267 nan 8.230 nan 0.000 0.534 71 F N 2.055 121.906 119.950 -0.164 0.000 2.732 71 F HA 0.220 4.746 4.527 -0.002 0.000 0.303 71 F C 1.560 177.329 175.800 -0.050 0.000 1.110 71 F CA -0.073 57.891 58.000 -0.059 0.000 1.355 71 F CB -0.537 38.477 39.000 0.023 0.000 1.081 71 F HN 0.032 nan 8.300 nan 0.000 0.565 72 S N 0.970 116.683 115.700 0.022 0.000 2.560 72 S HA 0.051 4.521 4.470 -0.002 0.000 0.284 72 S C 0.557 175.213 174.600 0.093 0.000 1.327 72 S CA -0.533 57.685 58.200 0.029 0.000 1.055 72 S CB 0.490 63.684 63.200 -0.010 0.000 0.868 72 S HN 0.273 nan 8.310 nan 0.000 0.506 73 R N 2.096 122.622 120.500 0.043 0.000 2.242 73 R HA 0.153 4.492 4.340 -0.002 0.000 0.334 73 R C -1.507 174.776 176.300 -0.029 0.000 1.071 73 R CA -0.163 55.962 56.100 0.042 0.000 0.922 73 R CB 0.083 30.400 30.300 0.028 0.000 1.023 73 R HN 0.566 nan 8.270 nan 0.000 0.458 74 Y N 6.479 126.743 120.300 -0.059 0.000 2.383 74 Y HA 0.273 4.822 4.550 -0.001 0.000 0.344 74 Y C -1.713 174.125 175.900 -0.103 0.000 0.986 74 Y CA -2.308 55.738 58.100 -0.089 0.000 1.175 74 Y CB 1.165 39.571 38.460 -0.090 0.000 1.152 74 Y HN 0.594 nan 8.280 nan 0.000 0.511 75 P HA -0.095 nan 4.420 nan 0.000 0.266 75 P C 0.547 177.822 177.300 -0.042 0.000 1.193 75 P CA 0.348 63.420 63.100 -0.046 0.000 0.770 75 P CB 0.850 32.493 31.700 -0.095 0.000 0.836 76 D N 1.427 121.846 120.400 0.032 0.000 2.133 76 D HA -0.280 4.359 4.640 -0.002 0.000 0.192 76 D C 1.557 177.879 176.300 0.037 0.000 1.001 76 D CA 1.553 55.576 54.000 0.038 0.000 0.844 76 D CB -0.246 40.591 40.800 0.063 0.000 0.944 76 D HN 0.587 nan 8.370 nan 0.000 0.447 77 H N -0.647 118.438 119.070 0.025 0.000 2.545 77 H HA -0.005 4.550 4.556 -0.002 0.000 0.282 77 H C 1.305 176.670 175.328 0.061 0.000 1.020 77 H CA 0.724 56.790 56.048 0.030 0.000 1.243 77 H CB -0.358 29.421 29.762 0.028 0.000 1.377 77 H HN 0.337 nan 8.280 nan 0.000 0.581 78 M N 0.322 119.713 119.600 -0.349 0.000 2.333 78 M HA 0.141 4.620 4.480 -0.002 0.000 0.257 78 M C 1.527 177.836 176.300 0.014 0.000 1.078 78 M CA -0.059 55.182 55.300 -0.099 0.000 1.005 78 M CB 0.584 33.063 32.600 -0.202 0.000 1.444 78 M HN 0.029 nan 8.290 nan 0.000 0.496 79 K N 1.237 121.599 120.400 -0.062 0.000 2.280 79 K HA -0.127 4.192 4.320 -0.002 0.000 0.202 79 K C 1.895 178.360 176.600 -0.225 0.000 1.047 79 K CA 0.998 57.217 56.287 -0.113 0.000 0.942 79 K CB -0.119 32.336 32.500 -0.077 0.000 0.739 79 K HN 0.450 nan 8.250 nan 0.000 0.457 80 R N 0.231 120.554 120.500 -0.294 0.000 2.328 80 R HA -0.079 4.261 4.340 -0.002 0.000 0.207 80 R C 0.584 176.595 176.300 -0.481 0.000 1.056 80 R CA 1.125 56.995 56.100 -0.384 0.000 1.016 80 R CB -0.183 29.878 30.300 -0.397 0.000 0.872 80 R HN 0.308 nan 8.270 nan 0.000 0.471 81 H N -0.021 118.949 119.070 -0.167 0.000 2.549 81 H HA 0.116 4.672 4.556 -0.001 0.000 0.279 81 H C -0.431 174.714 175.328 -0.306 0.000 1.018 81 H CA -0.291 55.652 56.048 -0.175 0.000 1.175 81 H CB 0.312 29.939 29.762 -0.225 0.000 1.485 81 H HN 0.188 nan 8.280 nan 0.000 0.543 82 D N 0.971 121.071 120.400 -0.500 0.000 2.494 82 D HA -0.054 4.585 4.640 -0.002 0.000 0.217 82 D C 1.051 177.139 176.300 -0.353 0.000 1.153 82 D CA -0.498 53.012 54.000 -0.816 0.000 0.954 82 D CB -0.412 39.759 40.800 -1.049 0.000 1.034 82 D HN 0.073 nan 8.370 nan 0.000 0.518 83 F N 3.240 122.956 119.950 -0.390 0.000 2.126 83 F HA -0.178 4.349 4.527 -0.001 0.000 0.299 83 F C 1.211 176.805 175.800 -0.344 0.000 1.096 83 F CA 1.461 59.224 58.000 -0.394 0.000 1.255 83 F CB -0.245 38.421 39.000 -0.558 0.000 0.997 83 F HN 0.215 nan 8.300 nan 0.000 0.479 84 F N 1.083 120.893 119.950 -0.233 0.000 2.069 84 F HA -0.174 4.352 4.527 -0.002 0.000 0.298 84 F C 2.409 178.061 175.800 -0.246 0.000 1.113 84 F CA 1.915 59.754 58.000 -0.268 0.000 1.214 84 F CB -1.032 37.912 39.000 -0.094 0.000 0.978 84 F HN -0.139 nan 8.300 nan 0.000 0.474 85 K N 0.184 120.493 120.400 -0.152 0.000 2.155 85 K HA -0.110 4.209 4.320 -0.002 0.000 0.203 85 K C 2.283 178.830 176.600 -0.087 0.000 1.052 85 K CA 1.407 57.574 56.287 -0.200 0.000 0.948 85 K CB -0.422 31.876 32.500 -0.337 0.000 0.728 85 K HN 0.319 nan 8.250 nan 0.000 0.448 86 S N 1.024 116.599 115.700 -0.209 0.000 2.419 86 S HA -0.103 4.366 4.470 -0.002 0.000 0.233 86 S C 2.103 176.590 174.600 -0.187 0.000 1.016 86 S CA 0.992 59.078 58.200 -0.190 0.000 0.974 86 S CB -0.164 62.902 63.200 -0.223 0.000 0.786 86 S HN 0.271 nan 8.310 nan 0.000 0.492 87 A N 1.008 123.659 122.820 -0.282 0.000 2.206 87 A HA 0.373 4.692 4.320 -0.002 0.000 0.211 87 A C 1.017 178.604 177.584 0.006 0.000 1.158 87 A CA 0.268 52.199 52.037 -0.177 0.000 0.761 87 A CB -0.357 18.497 19.000 -0.243 0.000 0.801 87 A HN 0.507 nan 8.150 nan 0.000 0.473 88 M N -0.173 119.473 119.600 0.077 0.000 2.342 88 M HA 0.250 4.729 4.480 -0.002 0.000 0.332 88 M C -1.745 174.606 176.300 0.084 0.000 1.166 88 M CA -2.456 52.955 55.300 0.185 0.000 1.086 88 M CB 0.423 33.287 32.600 0.440 0.000 1.541 88 M HN -0.055 nan 8.290 nan 0.000 0.462 89 P HA 0.026 nan 4.420 nan 0.000 0.240 89 P C 0.431 177.824 177.300 0.155 0.000 1.190 89 P CA 0.887 64.082 63.100 0.157 0.000 0.781 89 P CB 0.269 31.950 31.700 -0.032 0.000 0.931 90 E N 0.401 120.647 120.200 0.078 0.000 2.153 90 E HA 0.145 4.494 4.350 -0.002 0.000 0.194 90 E C 1.384 178.012 176.600 0.047 0.000 0.988 90 E CA 1.230 57.663 56.400 0.055 0.000 0.811 90 E CB -0.722 29.001 29.700 0.038 0.000 0.746 90 E HN 0.330 nan 8.360 nan 0.000 0.466 91 G N -0.535 108.291 108.800 0.045 0.000 2.610 91 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.304 91 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.304 91 G C -1.125 173.802 174.900 0.044 0.000 1.309 91 G CA -0.535 44.543 45.100 -0.037 0.000 0.906 91 G HN 0.282 nan 8.290 nan 0.000 0.521 92 Y N -3.074 117.279 120.300 0.089 0.000 2.588 92 Y HA 0.770 5.319 4.550 -0.002 0.000 0.343 92 Y C -0.100 175.884 175.900 0.140 0.000 1.065 92 Y CA -1.611 56.573 58.100 0.140 0.000 1.038 92 Y CB 1.077 39.680 38.460 0.239 0.000 1.297 92 Y HN 0.724 nan 8.280 nan 0.000 0.467 93 V N 2.664 122.798 119.914 0.366 0.000 2.509 93 V HA 0.347 4.466 4.120 -0.002 0.000 0.284 93 V C -0.449 175.860 176.094 0.359 0.000 1.047 93 V CA -0.450 62.012 62.300 0.271 0.000 0.952 93 V CB 1.253 33.178 31.823 0.170 0.000 0.988 93 V HN 0.844 nan 8.190 nan 0.000 0.469 94 Q N 3.670 123.661 119.800 0.319 0.000 2.325 94 Q HA 0.492 4.831 4.340 -0.002 0.000 0.270 94 Q C -1.011 175.097 176.000 0.181 0.000 1.020 94 Q CA -0.493 55.481 55.803 0.286 0.000 0.785 94 Q CB 1.628 30.603 28.738 0.394 0.000 1.259 94 Q HN 0.813 nan 8.270 nan 0.000 0.452 95 E N 3.293 123.566 120.200 0.122 0.000 2.222 95 E HA 0.556 4.905 4.350 -0.002 0.000 0.267 95 E C -1.022 175.625 176.600 0.077 0.000 0.884 95 E CA -0.815 55.642 56.400 0.095 0.000 0.764 95 E CB 2.106 31.850 29.700 0.072 0.000 1.169 95 E HN 0.433 nan 8.360 nan 0.000 0.413 96 R N 0.979 121.540 120.500 0.101 0.000 2.771 96 R HA 0.516 4.855 4.340 -0.002 0.000 0.274 96 R C -1.028 175.333 176.300 0.102 0.000 0.987 96 R CA -0.862 55.295 56.100 0.095 0.000 0.908 96 R CB 2.394 32.779 30.300 0.142 0.000 1.213 96 R HN 0.387 nan 8.270 nan 0.000 0.468 97 T N 2.659 117.267 114.554 0.090 0.000 2.786 97 T HA 0.492 4.841 4.350 -0.002 0.000 0.283 97 T C 0.008 174.668 174.700 -0.067 0.000 0.992 97 T CA -0.490 61.645 62.100 0.058 0.000 0.954 97 T CB 0.763 69.678 68.868 0.078 0.000 0.934 97 T HN 0.310 nan 8.240 nan 0.000 0.440 98 I N 2.790 123.277 120.570 -0.138 0.000 2.354 98 I HA 0.306 4.475 4.170 -0.002 0.000 0.286 98 I C 0.092 175.918 176.117 -0.485 0.000 1.007 98 I CA -0.624 60.387 61.300 -0.482 0.000 1.167 98 I CB 1.405 39.055 38.000 -0.582 0.000 1.320 98 I HN 0.486 nan 8.210 nan 0.000 0.458 99 S N 6.383 121.788 115.700 -0.492 0.000 2.420 99 S HA 0.478 4.947 4.470 -0.002 0.000 0.313 99 S C -0.379 173.952 174.600 -0.447 0.000 1.079 99 S CA -0.476 57.516 58.200 -0.347 0.000 1.104 99 S CB 0.170 63.242 63.200 -0.215 0.000 0.969 99 S HN 0.254 nan 8.310 nan 0.000 0.471 100 F N 2.959 122.785 119.950 -0.206 0.000 2.445 100 F HA 0.265 4.790 4.527 -0.003 0.000 0.359 100 F C 0.958 176.686 175.800 -0.120 0.000 1.101 100 F CA -0.616 57.302 58.000 -0.138 0.000 1.177 100 F CB 0.558 39.499 39.000 -0.097 0.000 1.110 100 F HN 0.384 nan 8.300 nan 0.000 0.522 101 K N 3.983 124.412 120.400 0.048 0.000 2.484 101 K HA -0.079 4.240 4.320 -0.002 0.000 0.280 101 K C 0.127 176.740 176.600 0.021 0.000 1.013 101 K CA 0.285 56.577 56.287 0.008 0.000 1.029 101 K CB 0.188 32.691 32.500 0.006 0.000 0.902 101 K HN 0.721 nan 8.250 nan 0.000 0.481 102 D N 1.846 122.238 120.400 -0.014 0.000 2.911 102 D HA -0.214 4.425 4.640 -0.002 0.000 0.227 102 D C -0.437 175.846 176.300 -0.027 0.000 1.164 102 D CA 1.372 55.360 54.000 -0.019 0.000 0.782 102 D CB -0.485 40.311 40.800 -0.006 0.000 1.094 102 D HN 0.704 nan 8.370 nan 0.000 0.425 103 D N -2.155 118.212 120.400 -0.055 0.000 3.103 103 D HA 0.530 5.169 4.640 -0.002 0.000 0.337 103 D C 0.625 176.726 176.300 -0.333 0.000 1.356 103 D CA 0.258 54.184 54.000 -0.123 0.000 0.951 103 D CB 0.566 41.357 40.800 -0.015 0.000 1.438 103 D HN 0.007 nan 8.370 nan 0.000 0.562 104 G N -0.374 107.898 108.800 -0.879 0.000 2.508 104 G HA2 0.442 4.401 3.960 -0.002 0.000 0.278 104 G HA3 0.442 4.401 3.960 -0.002 0.000 0.278 104 G C -0.338 174.030 174.900 -0.887 0.000 1.389 104 G CA -0.332 43.960 45.100 -1.346 0.000 1.050 104 G HN 0.599 nan 8.290 nan 0.000 0.522 105 N N -1.795 116.574 118.700 -0.550 0.000 2.242 105 N HA 0.291 5.030 4.740 -0.002 0.000 0.292 105 N C -1.936 173.821 175.510 0.412 0.000 1.125 105 N CA -0.636 52.409 53.050 -0.008 0.000 0.783 105 N CB 1.933 40.398 38.487 -0.036 0.000 1.558 105 N HN 0.275 nan 8.380 nan 0.000 0.472 106 Y N 0.377 120.890 120.300 0.356 0.000 2.342 106 Y HA 0.428 4.977 4.550 -0.001 0.000 0.334 106 Y C 0.381 176.366 175.900 0.142 0.000 1.067 106 Y CA -0.835 57.439 58.100 0.289 0.000 1.128 106 Y CB 1.299 39.945 38.460 0.310 0.000 1.200 106 Y HN 0.293 nan 8.280 nan 0.000 0.464 107 K N 1.961 122.531 120.400 0.283 0.000 2.323 107 K HA 0.529 4.848 4.320 -0.002 0.000 0.259 107 K C -0.661 176.021 176.600 0.138 0.000 0.947 107 K CA -0.671 55.719 56.287 0.172 0.000 0.819 107 K CB 1.721 34.296 32.500 0.125 0.000 1.109 107 K HN 0.764 nan 8.250 nan 0.000 0.429 108 T N 0.103 114.734 114.554 0.129 0.000 2.863 108 T HA 0.503 4.852 4.350 -0.002 0.000 0.285 108 T C -0.558 174.199 174.700 0.096 0.000 1.009 108 T CA -1.005 61.158 62.100 0.105 0.000 0.989 108 T CB 1.847 70.795 68.868 0.134 0.000 1.004 108 T HN 0.555 nan 8.240 nan 0.000 0.455 109 R N 1.468 122.014 120.500 0.076 0.000 2.502 109 R HA 0.705 5.044 4.340 -0.002 0.000 0.300 109 R C -1.466 174.879 176.300 0.076 0.000 0.984 109 R CA -0.578 55.569 56.100 0.078 0.000 0.882 109 R CB 1.424 31.761 30.300 0.062 0.000 1.180 109 R HN 0.998 nan 8.270 nan 0.000 0.444 110 A N 3.625 126.505 122.820 0.100 0.000 2.454 110 A HA 0.534 4.853 4.320 -0.002 0.000 0.302 110 A C -1.238 176.402 177.584 0.093 0.000 1.079 110 A CA -0.755 51.338 52.037 0.094 0.000 0.731 110 A CB 1.768 20.840 19.000 0.119 0.000 1.299 110 A HN 0.753 nan 8.150 nan 0.000 0.413 111 E N 0.802 121.032 120.200 0.050 0.000 2.165 111 E HA 0.503 4.852 4.350 -0.002 0.000 0.266 111 E C -1.408 175.158 176.600 -0.057 0.000 0.889 111 E CA -0.647 55.760 56.400 0.013 0.000 0.756 111 E CB 2.217 31.926 29.700 0.014 0.000 1.131 111 E HN 0.347 nan 8.360 nan 0.000 0.411 112 V N 4.432 124.229 119.914 -0.196 0.000 2.409 112 V HA 0.446 4.565 4.120 -0.002 0.000 0.291 112 V C -0.145 175.730 176.094 -0.365 0.000 1.020 112 V CA -0.533 61.570 62.300 -0.328 0.000 0.848 112 V CB 0.932 32.413 31.823 -0.571 0.000 0.990 112 V HN 0.687 nan 8.190 nan 0.000 0.430 113 K N 3.320 123.583 120.400 -0.228 0.000 2.615 113 K HA 0.586 4.905 4.320 -0.002 0.000 0.291 113 K C -1.635 174.876 176.600 -0.149 0.000 1.017 113 K CA -0.934 55.274 56.287 -0.132 0.000 0.882 113 K CB 1.414 33.889 32.500 -0.042 0.000 1.522 113 K HN 0.200 nan 8.250 nan 0.000 0.412 114 F N 1.461 121.388 119.950 -0.037 0.000 2.412 114 F HA 0.243 4.769 4.527 -0.001 0.000 0.348 114 F C 0.333 176.118 175.800 -0.025 0.000 1.102 114 F CA 0.061 58.040 58.000 -0.034 0.000 1.196 114 F CB 1.145 40.109 39.000 -0.059 0.000 1.144 114 F HN 0.305 nan 8.300 nan 0.000 0.541 115 E N 2.910 123.197 120.200 0.144 0.000 2.149 115 E HA 0.365 4.714 4.350 -0.002 0.000 0.255 115 E C 0.709 177.377 176.600 0.113 0.000 0.888 115 E CA -0.001 56.456 56.400 0.096 0.000 0.742 115 E CB 1.147 30.874 29.700 0.045 0.000 1.164 115 E HN 0.821 nan 8.360 nan 0.000 0.422 116 G N 4.806 113.665 108.800 0.098 0.000 2.591 116 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.298 116 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.298 116 G C 0.523 175.495 174.900 0.120 0.000 1.195 116 G CA 0.422 45.564 45.100 0.071 0.000 0.989 116 G HN 0.528 nan 8.290 nan 0.000 0.551 117 D N 1.308 121.769 120.400 0.103 0.000 2.349 117 D HA 0.183 4.822 4.640 -0.002 0.000 0.224 117 D C 1.027 177.491 176.300 0.272 0.000 1.029 117 D CA 1.320 55.397 54.000 0.128 0.000 0.879 117 D CB 0.029 40.862 40.800 0.056 0.000 0.906 117 D HN 0.335 nan 8.370 nan 0.000 0.528 118 T N 1.709 116.406 114.554 0.238 0.000 2.797 118 T HA 0.238 4.587 4.350 -0.002 0.000 0.279 118 T C -0.125 174.532 174.700 -0.070 0.000 0.991 118 T CA -0.676 61.485 62.100 0.102 0.000 0.979 118 T CB 2.147 71.041 68.868 0.044 0.000 0.943 118 T HN -0.103 nan 8.240 nan 0.000 0.444 119 L N 5.452 126.520 121.223 -0.258 0.000 2.281 119 L HA 0.522 4.861 4.340 -0.002 0.000 0.285 119 L C -0.900 175.864 176.870 -0.177 0.000 1.074 119 L CA -0.136 54.400 54.840 -0.507 0.000 0.817 119 L CB 0.428 42.250 42.059 -0.396 0.000 1.168 119 L HN 0.397 nan 8.230 nan 0.000 0.434 120 V N 5.438 125.250 119.914 -0.170 0.000 2.495 120 V HA 0.395 4.514 4.120 -0.002 0.000 0.298 120 V C -0.123 175.941 176.094 -0.050 0.000 1.031 120 V CA -0.863 61.397 62.300 -0.066 0.000 0.871 120 V CB 1.943 33.740 31.823 -0.043 0.000 0.988 120 V HN 0.793 nan 8.190 nan 0.000 0.432 121 N N 4.124 122.828 118.700 0.008 0.000 2.518 121 N HA 0.384 5.123 4.740 -0.002 0.000 0.254 121 N C -0.643 174.895 175.510 0.046 0.000 0.979 121 N CA -0.482 52.587 53.050 0.032 0.000 0.930 121 N CB 0.954 39.493 38.487 0.087 0.000 1.152 121 N HN 0.588 nan 8.380 nan 0.000 0.505 122 R N 3.428 123.945 120.500 0.029 0.000 2.295 122 R HA 0.550 4.890 4.340 -0.002 0.000 0.324 122 R C -0.478 175.842 176.300 0.035 0.000 0.968 122 R CA -0.545 55.573 56.100 0.030 0.000 0.837 122 R CB 1.109 31.419 30.300 0.017 0.000 1.133 122 R HN 0.512 nan 8.270 nan 0.000 0.450 123 I N 0.681 121.269 120.570 0.030 0.000 2.545 123 I HA 0.227 4.396 4.170 -0.002 0.000 0.292 123 I C -0.312 175.798 176.117 -0.012 0.000 1.040 123 I CA -0.803 60.513 61.300 0.025 0.000 1.068 123 I CB 2.537 40.559 38.000 0.036 0.000 1.251 123 I HN 0.286 nan 8.210 nan 0.000 0.424 124 E N 5.477 125.670 120.200 -0.012 0.000 2.158 124 E HA 0.593 4.942 4.350 -0.002 0.000 0.271 124 E C -0.965 175.607 176.600 -0.046 0.000 0.911 124 E CA -0.735 55.638 56.400 -0.046 0.000 0.767 124 E CB 2.668 32.352 29.700 -0.026 0.000 1.120 124 E HN 0.527 nan 8.360 nan 0.000 0.405 125 L N 2.336 123.493 121.223 -0.111 0.000 2.341 125 L HA 0.751 5.090 4.340 -0.002 0.000 0.278 125 L C -0.835 175.971 176.870 -0.107 0.000 1.005 125 L CA -0.773 54.001 54.840 -0.110 0.000 0.818 125 L CB 1.581 43.523 42.059 -0.194 0.000 1.259 125 L HN 0.370 nan 8.230 nan 0.000 0.418 126 K N 3.300 123.694 120.400 -0.010 0.000 2.502 126 K HA 0.697 5.016 4.320 -0.002 0.000 0.254 126 K C -0.765 175.941 176.600 0.176 0.000 0.947 126 K CA -0.320 55.996 56.287 0.050 0.000 0.834 126 K CB 1.953 34.488 32.500 0.060 0.000 1.112 126 K HN 0.665 nan 8.250 nan 0.000 0.427 127 G N 4.660 113.604 108.800 0.239 0.000 2.416 127 G HA2 0.689 4.648 3.960 -0.002 0.000 0.324 127 G HA3 0.689 4.648 3.960 -0.002 0.000 0.324 127 G C -0.737 174.440 174.900 0.463 0.000 1.194 127 G CA -0.766 44.660 45.100 0.543 0.000 0.922 127 G HN 0.712 nan 8.290 nan 0.000 0.467 128 I N -1.378 119.453 120.570 0.435 0.000 3.074 128 I HA 0.679 4.848 4.170 -0.002 0.000 0.310 128 I C -0.501 175.659 176.117 0.072 0.000 1.153 128 I CA -1.043 60.407 61.300 0.251 0.000 0.993 128 I CB 2.695 40.772 38.000 0.129 0.000 1.237 128 I HN 0.456 nan 8.210 nan 0.000 0.443 129 D N 0.755 121.181 120.400 0.044 0.000 3.090 129 D HA -0.190 4.449 4.640 -0.002 0.000 0.215 129 D C -0.543 175.652 176.300 -0.175 0.000 1.140 129 D CA 1.102 55.056 54.000 -0.078 0.000 0.937 129 D CB -1.412 39.303 40.800 -0.143 0.000 1.108 129 D HN 0.442 nan 8.370 nan 0.000 0.420 130 F N 1.033 120.998 119.950 0.025 0.000 2.418 130 F HA 0.233 4.759 4.527 -0.002 0.000 0.341 130 F C 1.649 177.439 175.800 -0.017 0.000 1.120 130 F CA 0.041 58.033 58.000 -0.013 0.000 1.232 130 F CB 0.688 39.667 39.000 -0.035 0.000 1.175 130 F HN -0.409 nan 8.300 nan 0.000 0.569 131 K N 2.573 123.056 120.400 0.139 0.000 2.234 131 K HA 0.092 4.411 4.320 -0.002 0.000 0.282 131 K C 0.732 177.368 176.600 0.060 0.000 1.039 131 K CA -0.563 55.765 56.287 0.068 0.000 0.928 131 K CB 1.057 33.575 32.500 0.030 0.000 1.039 131 K HN 0.521 nan 8.250 nan 0.000 0.470 132 E N 1.406 121.633 120.200 0.044 0.000 2.118 132 E HA -0.220 4.129 4.350 -0.002 0.000 0.195 132 E C 0.611 177.210 176.600 -0.002 0.000 0.992 132 E CA 1.557 57.972 56.400 0.026 0.000 0.804 132 E CB 0.002 29.722 29.700 0.033 0.000 0.741 132 E HN 0.592 nan 8.360 nan 0.000 0.458 133 D N 0.041 120.441 120.400 0.001 0.000 2.559 133 D HA 0.167 4.806 4.640 -0.002 0.000 0.234 133 D C 0.334 176.627 176.300 -0.011 0.000 1.226 133 D CA -0.063 53.933 54.000 -0.008 0.000 0.830 133 D CB -0.004 40.796 40.800 0.000 0.000 1.028 133 D HN 0.058 nan 8.370 nan 0.000 0.492 134 G N -0.363 108.429 108.800 -0.012 0.000 2.621 134 G HA2 -0.012 3.947 3.960 -0.002 0.000 0.271 134 G HA3 -0.012 3.947 3.960 -0.002 0.000 0.271 134 G C 1.039 175.912 174.900 -0.044 0.000 1.236 134 G CA -0.488 44.605 45.100 -0.011 0.000 0.958 134 G HN 0.130 nan 8.290 nan 0.000 0.512 135 N N -0.747 117.929 118.700 -0.041 0.000 2.381 135 N HA -0.078 4.661 4.740 -0.002 0.000 0.182 135 N C 1.968 177.387 175.510 -0.153 0.000 1.025 135 N CA 0.676 53.688 53.050 -0.063 0.000 0.888 135 N CB 0.004 38.476 38.487 -0.025 0.000 0.965 135 N HN 0.379 nan 8.380 nan 0.000 0.438 136 I N 0.567 121.007 120.570 -0.217 0.000 2.405 136 I HA -0.053 4.116 4.170 -0.002 0.000 0.236 136 I C 2.151 177.955 176.117 -0.522 0.000 1.071 136 I CA 0.480 61.535 61.300 -0.408 0.000 1.398 136 I CB -0.416 37.256 38.000 -0.547 0.000 1.162 136 I HN -0.066 nan 8.210 nan 0.000 0.432 137 L N 0.366 121.345 121.223 -0.407 0.000 2.191 137 L HA -0.099 4.240 4.340 -0.002 0.000 0.212 137 L C 2.215 178.868 176.870 -0.362 0.000 1.103 137 L CA 1.291 55.873 54.840 -0.431 0.000 0.769 137 L CB -0.987 40.927 42.059 -0.241 0.000 0.908 137 L HN 0.427 nan 8.230 nan 0.000 0.438 138 G N -2.832 105.832 108.800 -0.228 0.000 2.920 138 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.208 138 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.208 138 G C 0.318 175.202 174.900 -0.027 0.000 1.159 138 G CA -0.240 44.802 45.100 -0.097 0.000 0.784 138 G HN 0.537 nan 8.290 nan 0.000 0.535 139 H N -0.372 118.630 119.070 -0.114 0.000 2.672 139 H HA -0.109 4.446 4.556 -0.002 0.000 0.325 139 H C 0.680 175.978 175.328 -0.050 0.000 1.158 139 H CA 1.283 57.272 56.048 -0.097 0.000 1.134 139 H CB -1.214 28.488 29.762 -0.100 0.000 1.553 139 H HN 0.495 nan 8.280 nan 0.000 0.419 140 K N 0.577 120.989 120.400 0.020 0.000 2.399 140 K HA 0.282 4.601 4.320 -0.002 0.000 0.204 140 K C 0.742 177.366 176.600 0.039 0.000 1.023 140 K CA -0.031 56.273 56.287 0.029 0.000 1.127 140 K CB 1.159 33.664 32.500 0.008 0.000 0.856 140 K HN 0.147 nan 8.250 nan 0.000 0.514 141 L N 1.969 123.221 121.223 0.048 0.000 2.307 141 L HA 0.239 4.578 4.340 -0.002 0.000 0.282 141 L C 0.349 177.286 176.870 0.111 0.000 1.051 141 L CA -0.633 54.249 54.840 0.070 0.000 0.804 141 L CB 1.145 43.232 42.059 0.047 0.000 1.197 141 L HN 0.083 nan 8.230 nan 0.000 0.431 142 E N 1.154 121.421 120.200 0.111 0.000 2.398 142 E HA -0.049 4.300 4.350 -0.002 0.000 0.263 142 E C -0.993 175.718 176.600 0.186 0.000 1.046 142 E CA -0.147 56.333 56.400 0.134 0.000 0.908 142 E CB 0.728 30.488 29.700 0.099 0.000 0.963 142 E HN 0.339 nan 8.360 nan 0.000 0.431 143 Y N 4.622 124.976 120.300 0.091 0.000 2.570 143 Y HA 0.076 4.625 4.550 -0.002 0.000 0.336 143 Y C -0.726 175.241 175.900 0.111 0.000 1.284 143 Y CA -0.196 57.969 58.100 0.108 0.000 1.761 143 Y CB -0.816 37.690 38.460 0.077 0.000 1.724 143 Y HN 0.506 nan 8.280 nan 0.000 0.455 144 N N 1.023 119.670 118.700 -0.088 0.000 3.179 144 N HA 0.240 4.979 4.740 -0.002 0.000 0.250 144 N C -2.309 173.251 175.510 0.083 0.000 1.507 144 N CA -0.998 52.022 53.050 -0.049 0.000 0.883 144 N CB 0.740 39.245 38.487 0.030 0.000 1.435 144 N HN 0.126 nan 8.380 nan 0.000 0.532 145 Y N -0.307 119.975 120.300 -0.031 0.000 2.544 145 Y HA 0.411 4.961 4.550 -0.000 0.000 0.347 145 Y C -0.668 175.239 175.900 0.012 0.000 1.089 145 Y CA -0.710 57.402 58.100 0.019 0.000 1.230 145 Y CB 0.524 38.993 38.460 0.016 0.000 1.101 145 Y HN 0.599 nan 8.280 nan 0.000 0.641 146 N N 1.908 120.597 118.700 -0.018 0.000 2.715 146 N HA 0.045 4.784 4.740 -0.002 0.000 0.254 146 N C -1.100 174.402 175.510 -0.013 0.000 1.306 146 N CA 0.346 53.395 53.050 -0.002 0.000 0.956 146 N CB 0.118 38.594 38.487 -0.018 0.000 1.296 146 N HN 0.328 nan 8.380 nan 0.000 0.512 147 E N -1.188 119.043 120.200 0.051 0.000 2.466 147 E HA 0.181 4.530 4.350 -0.002 0.000 0.308 147 E C -0.929 175.690 176.600 0.032 0.000 0.933 147 E CA -1.032 55.410 56.400 0.069 0.000 0.800 147 E CB 0.478 30.211 29.700 0.055 0.000 1.434 147 E HN 0.335 nan 8.360 nan 0.000 0.389 148 S N 1.863 117.582 115.700 0.031 0.000 2.585 148 S HA 0.570 5.039 4.470 -0.002 0.000 0.277 148 S C 0.053 174.586 174.600 -0.111 0.000 1.241 148 S CA -1.024 57.168 58.200 -0.014 0.000 1.041 148 S CB 0.859 64.081 63.200 0.036 0.000 0.987 148 S HN 0.369 nan 8.310 nan 0.000 0.512 149 N N 1.321 119.917 118.700 -0.173 0.000 2.422 149 N HA 0.349 5.088 4.740 -0.002 0.000 0.266 149 N C -1.142 174.046 175.510 -0.536 0.000 1.007 149 N CA -0.489 52.323 53.050 -0.397 0.000 0.941 149 N CB 1.514 39.547 38.487 -0.757 0.000 1.115 149 N HN 0.497 nan 8.380 nan 0.000 0.492 150 V N 4.151 123.767 119.914 -0.496 0.000 2.353 150 V HA 0.170 4.289 4.120 -0.002 0.000 0.264 150 V C -0.507 175.404 176.094 -0.304 0.000 1.049 150 V CA -0.528 61.509 62.300 -0.438 0.000 0.896 150 V CB -0.798 30.682 31.823 -0.573 0.000 1.025 150 V HN 0.449 nan 8.190 nan 0.000 0.475 151 Y N 5.369 125.723 120.300 0.089 0.000 2.404 151 Y HA 0.497 5.046 4.550 -0.002 0.000 0.344 151 Y C 0.420 176.326 175.900 0.010 0.000 0.995 151 Y CA -0.323 57.813 58.100 0.059 0.000 1.201 151 Y CB 0.606 39.102 38.460 0.060 0.000 1.151 151 Y HN 0.450 nan 8.280 nan 0.000 0.517 152 I N 4.204 124.769 120.570 -0.009 0.000 2.493 152 I HA 0.544 4.713 4.170 -0.002 0.000 0.298 152 I C -0.490 175.588 176.117 -0.064 0.000 0.998 152 I CA -0.555 60.680 61.300 -0.108 0.000 1.137 152 I CB 1.401 39.202 38.000 -0.331 0.000 1.310 152 I HN 0.384 nan 8.210 nan 0.000 0.445 153 M N 3.551 123.129 119.600 -0.036 0.000 2.501 153 M HA 0.631 5.110 4.480 -0.002 0.000 0.293 153 M C -0.125 176.142 176.300 -0.055 0.000 1.192 153 M CA -1.034 54.261 55.300 -0.010 0.000 0.886 153 M CB 1.668 34.280 32.600 0.020 0.000 1.710 153 M HN 0.705 nan 8.290 nan 0.000 0.457 154 A N 0.409 123.211 122.820 -0.030 0.000 2.498 154 A HA 0.466 4.785 4.320 -0.002 0.000 0.239 154 A C 0.027 177.570 177.584 -0.069 0.000 1.068 154 A CA 0.107 52.106 52.037 -0.064 0.000 0.766 154 A CB -0.036 18.957 19.000 -0.013 0.000 1.003 154 A HN 0.946 nan 8.150 nan 0.000 0.497 155 D N 1.482 121.816 120.400 -0.109 0.000 2.434 155 D HA 0.246 4.885 4.640 -0.002 0.000 0.275 155 D C 0.785 177.050 176.300 -0.059 0.000 1.172 155 D CA -0.279 53.675 54.000 -0.076 0.000 0.916 155 D CB 0.396 41.135 40.800 -0.101 0.000 1.041 155 D HN 0.533 nan 8.370 nan 0.000 0.501 156 K N 1.148 121.532 120.400 -0.028 0.000 2.148 156 K HA -0.154 4.165 4.320 -0.002 0.000 0.204 156 K C 1.738 178.336 176.600 -0.004 0.000 1.050 156 K CA 0.670 56.950 56.287 -0.012 0.000 0.942 156 K CB 0.264 32.764 32.500 0.001 0.000 0.724 156 K HN 0.433 nan 8.250 nan 0.000 0.446 157 Q N 1.497 121.295 119.800 -0.004 0.000 2.112 157 Q HA -0.187 4.152 4.340 -0.002 0.000 0.206 157 Q C 0.979 176.981 176.000 0.004 0.000 0.987 157 Q CA 1.672 57.476 55.803 0.003 0.000 0.858 157 Q CB 0.170 28.912 28.738 0.005 0.000 0.905 157 Q HN 0.162 nan 8.270 nan 0.000 0.420 158 K N 0.036 120.433 120.400 -0.006 0.000 2.397 158 K HA 0.046 4.365 4.320 -0.002 0.000 0.202 158 K C -0.014 176.586 176.600 0.001 0.000 1.022 158 K CA 0.161 56.447 56.287 -0.002 0.000 1.141 158 K CB 0.325 32.819 32.500 -0.010 0.000 0.857 158 K HN 0.207 nan 8.250 nan 0.000 0.514 159 N N 0.689 119.388 118.700 -0.001 0.000 2.740 159 N HA -0.176 4.563 4.740 -0.002 0.000 0.248 159 N C -0.530 174.993 175.510 0.022 0.000 1.062 159 N CA 1.038 54.104 53.050 0.025 0.000 0.704 159 N CB -0.919 37.603 38.487 0.057 0.000 0.968 159 N HN 0.489 nan 8.380 nan 0.000 0.547 160 G N -1.105 107.617 108.800 -0.129 0.000 2.871 160 G HA2 0.728 4.687 3.960 -0.002 0.000 0.282 160 G HA3 0.728 4.687 3.960 -0.002 0.000 0.282 160 G C -0.673 173.866 174.900 -0.603 0.000 1.212 160 G CA -0.273 44.561 45.100 -0.443 0.000 0.812 160 G HN 0.618 nan 8.290 nan 0.000 0.547 161 I N -2.836 117.272 120.570 -0.770 0.000 3.074 161 I HA 0.837 5.006 4.170 -0.002 0.000 0.310 161 I C -1.161 174.741 176.117 -0.359 0.000 1.153 161 I CA -1.183 59.782 61.300 -0.558 0.000 0.993 161 I CB 2.618 40.180 38.000 -0.730 0.000 1.237 161 I HN 0.310 nan 8.210 nan 0.000 0.443 162 K N 2.128 122.388 120.400 -0.233 0.000 2.385 162 K HA 0.916 5.235 4.320 -0.002 0.000 0.248 162 K C -1.217 175.314 176.600 -0.115 0.000 0.955 162 K CA -0.918 55.251 56.287 -0.197 0.000 0.816 162 K CB 2.470 34.903 32.500 -0.111 0.000 1.250 162 K HN 0.877 nan 8.250 nan 0.000 0.434 163 A N 1.744 124.501 122.820 -0.106 0.000 2.587 163 A HA 0.591 4.910 4.320 -0.002 0.000 0.293 163 A C -1.755 175.924 177.584 0.158 0.000 1.087 163 A CA -0.909 51.175 52.037 0.079 0.000 0.692 163 A CB 1.363 20.460 19.000 0.161 0.000 1.291 163 A HN 0.890 nan 8.150 nan 0.000 0.407 164 N N -0.328 118.565 118.700 0.322 0.000 2.308 164 N HA 0.776 5.515 4.740 -0.002 0.000 0.283 164 N C -1.127 174.671 175.510 0.481 0.000 1.105 164 N CA -0.364 52.877 53.050 0.318 0.000 0.840 164 N CB 2.303 40.960 38.487 0.284 0.000 1.633 164 N HN 1.030 nan 8.380 nan 0.000 0.476 165 F N -1.873 118.184 119.950 0.178 0.000 2.741 165 F HA 0.578 5.104 4.527 -0.002 0.000 0.311 165 F C -1.662 174.216 175.800 0.130 0.000 1.149 165 F CA -1.106 56.977 58.000 0.137 0.000 0.930 165 F CB 1.430 40.437 39.000 0.011 0.000 1.312 165 F HN 0.228 nan 8.300 nan 0.000 0.450 166 K N 1.353 121.904 120.400 0.251 0.000 2.244 166 K HA 0.641 4.960 4.320 -0.002 0.000 0.260 166 K C -0.893 175.806 176.600 0.164 0.000 0.951 166 K CA -0.828 55.544 56.287 0.142 0.000 0.826 166 K CB 2.284 34.832 32.500 0.080 0.000 1.108 166 K HN 0.848 nan 8.250 nan 0.000 0.433 167 T N 0.004 114.633 114.554 0.124 0.000 2.918 167 T HA 0.540 4.889 4.350 -0.002 0.000 0.286 167 T C -0.232 174.325 174.700 -0.239 0.000 1.026 167 T CA -1.104 60.973 62.100 -0.038 0.000 1.031 167 T CB 1.364 70.257 68.868 0.042 0.000 1.046 167 T HN 0.464 nan 8.240 nan 0.000 0.479 168 R N 1.682 121.925 120.500 -0.430 0.000 2.451 168 R HA 0.361 4.700 4.340 -0.002 0.000 0.307 168 R C -0.822 175.161 176.300 -0.529 0.000 0.965 168 R CA -0.816 55.076 56.100 -0.347 0.000 0.865 168 R CB 1.097 31.299 30.300 -0.164 0.000 1.174 168 R HN 0.692 nan 8.270 nan 0.000 0.455 169 H N 1.993 121.028 119.070 -0.058 0.000 2.504 169 H HA 0.216 4.771 4.556 -0.002 0.000 0.322 169 H C -0.246 175.064 175.328 -0.029 0.000 1.055 169 H CA -0.923 55.081 56.048 -0.073 0.000 1.231 169 H CB 1.249 31.015 29.762 0.007 0.000 1.417 169 H HN 0.328 nan 8.280 nan 0.000 0.472 170 N N 2.938 121.668 118.700 0.050 0.000 2.454 170 N HA 0.046 4.785 4.740 -0.002 0.000 0.260 170 N C 0.323 175.875 175.510 0.069 0.000 1.218 170 N CA 0.198 53.275 53.050 0.045 0.000 0.904 170 N CB 0.756 39.262 38.487 0.032 0.000 1.065 170 N HN 0.463 nan 8.380 nan 0.000 0.462 171 I N 1.252 121.855 120.570 0.055 0.000 2.577 171 I HA 0.049 4.218 4.170 -0.002 0.000 0.300 171 I C 1.891 178.034 176.117 0.044 0.000 0.990 171 I CA -0.529 60.801 61.300 0.050 0.000 1.283 171 I CB 1.115 39.139 38.000 0.040 0.000 1.411 171 I HN 0.606 nan 8.210 nan 0.000 0.515 172 E N 2.717 122.943 120.200 0.043 0.000 2.265 172 E HA -0.246 4.103 4.350 -0.002 0.000 0.196 172 E C 0.581 177.200 176.600 0.031 0.000 0.996 172 E CA 1.292 57.716 56.400 0.041 0.000 0.832 172 E CB -0.243 29.482 29.700 0.041 0.000 0.756 172 E HN 0.780 nan 8.360 nan 0.000 0.491 173 D N -0.107 120.309 120.400 0.027 0.000 2.340 173 D HA 0.066 4.705 4.640 -0.002 0.000 0.220 173 D C 1.366 177.678 176.300 0.020 0.000 1.039 173 D CA 0.679 54.691 54.000 0.021 0.000 0.866 173 D CB 0.375 41.186 40.800 0.018 0.000 0.913 173 D HN 0.363 nan 8.370 nan 0.000 0.523 174 G N -0.717 108.096 108.800 0.023 0.000 2.213 174 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.236 174 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.236 174 G C 0.494 175.404 174.900 0.017 0.000 0.991 174 G CA 0.345 45.456 45.100 0.019 0.000 0.629 174 G HN 0.605 nan 8.290 nan 0.000 0.517 175 S N -1.336 114.375 115.700 0.019 0.000 2.632 175 S HA 0.728 5.197 4.470 -0.002 0.000 0.267 175 S C 0.133 174.746 174.600 0.021 0.000 1.193 175 S CA 0.430 58.641 58.200 0.017 0.000 1.003 175 S CB 1.507 64.718 63.200 0.018 0.000 1.073 175 S HN 1.431 nan 8.310 nan 0.000 0.553 176 V N 1.461 121.388 119.914 0.022 0.000 2.760 176 V HA 0.574 4.693 4.120 -0.002 0.000 0.309 176 V C -1.456 174.666 176.094 0.047 0.000 1.077 176 V CA -0.608 61.708 62.300 0.027 0.000 0.910 176 V CB 2.017 33.841 31.823 0.001 0.000 1.008 176 V HN 0.910 nan 8.190 nan 0.000 0.424 177 Q N 4.618 124.471 119.800 0.088 0.000 2.368 177 Q HA 0.509 4.848 4.340 -0.002 0.000 0.256 177 Q C -1.087 175.012 176.000 0.166 0.000 0.980 177 Q CA -0.211 55.677 55.803 0.142 0.000 0.887 177 Q CB 1.418 30.272 28.738 0.193 0.000 1.221 177 Q HN 0.793 nan 8.270 nan 0.000 0.458 178 L N 3.335 124.619 121.223 0.103 0.000 2.397 178 L HA 0.719 5.058 4.340 -0.002 0.000 0.271 178 L C -1.018 175.883 176.870 0.051 0.000 1.148 178 L CA 0.268 55.139 54.840 0.051 0.000 0.825 178 L CB 1.044 43.107 42.059 0.007 0.000 1.117 178 L HN 0.727 nan 8.230 nan 0.000 0.456 179 A N 4.480 127.288 122.820 -0.019 0.000 2.340 179 A HA 0.466 4.785 4.320 -0.002 0.000 0.297 179 A C -1.053 176.410 177.584 -0.202 0.000 1.195 179 A CA -0.741 51.125 52.037 -0.286 0.000 0.769 179 A CB 0.242 19.043 19.000 -0.332 0.000 1.163 179 A HN 0.715 nan 8.150 nan 0.000 0.472 180 D N 1.957 122.185 120.400 -0.287 0.000 2.277 180 D HA 0.332 4.971 4.640 -0.002 0.000 0.249 180 D C -0.726 175.371 176.300 -0.338 0.000 1.134 180 D CA 0.642 54.525 54.000 -0.195 0.000 0.863 180 D CB 0.833 41.541 40.800 -0.152 0.000 1.143 180 D HN 0.585 nan 8.370 nan 0.000 0.458 181 H N 1.245 120.058 119.070 -0.427 0.000 2.481 181 H HA 0.263 4.817 4.556 -0.002 0.000 0.333 181 H C -0.912 174.256 175.328 -0.267 0.000 1.066 181 H CA -0.548 55.184 56.048 -0.528 0.000 1.209 181 H CB 0.980 29.940 29.762 -1.336 0.000 1.445 181 H HN 0.319 nan 8.280 nan 0.000 0.488 182 Y N 2.244 122.464 120.300 -0.134 0.000 2.393 182 Y HA 0.389 4.938 4.550 -0.002 0.000 0.341 182 Y C -0.811 175.101 175.900 0.020 0.000 0.988 182 Y CA -0.764 57.310 58.100 -0.044 0.000 1.078 182 Y CB 1.550 39.986 38.460 -0.041 0.000 1.203 182 Y HN 0.654 nan 8.280 nan 0.000 0.453 183 Q N 4.678 124.148 119.800 -0.551 0.000 2.359 183 Q HA 0.504 4.843 4.340 -0.002 0.000 0.274 183 Q C -1.980 173.758 176.000 -0.437 0.000 1.074 183 Q CA -0.790 54.840 55.803 -0.288 0.000 0.810 183 Q CB 1.962 30.715 28.738 0.026 0.000 1.342 183 Q HN 0.813 nan 8.270 nan 0.000 0.427 184 Q N 2.514 122.170 119.800 -0.240 0.000 2.305 184 Q HA 0.507 4.846 4.340 -0.002 0.000 0.271 184 Q C -1.309 174.635 176.000 -0.094 0.000 1.046 184 Q CA -0.723 54.960 55.803 -0.200 0.000 0.798 184 Q CB 2.415 31.063 28.738 -0.151 0.000 1.286 184 Q HN 0.569 nan 8.270 nan 0.000 0.435 185 N N 1.497 120.096 118.700 -0.169 0.000 2.284 185 N HA 0.522 5.261 4.740 -0.002 0.000 0.300 185 N C -1.163 174.274 175.510 -0.121 0.000 1.047 185 N CA -0.359 52.626 53.050 -0.109 0.000 0.821 185 N CB 2.314 40.649 38.487 -0.254 0.000 1.337 185 N HN 0.603 nan 8.380 nan 0.000 0.482 186 T N -1.598 113.027 114.554 0.119 0.000 2.912 186 T HA 0.476 4.825 4.350 -0.002 0.000 0.299 186 T C -3.111 171.788 174.700 0.331 0.000 1.052 186 T CA -1.952 60.250 62.100 0.170 0.000 0.996 186 T CB 2.363 71.288 68.868 0.094 0.000 1.070 186 T HN 0.162 nan 8.240 nan 0.000 0.465 187 P HA 0.334 nan 4.420 nan 0.000 0.271 187 P C 0.521 177.923 177.300 0.170 0.000 1.218 187 P CA -0.503 62.754 63.100 0.261 0.000 0.780 187 P CB 1.049 32.859 31.700 0.184 0.000 0.901 188 I N 0.514 121.167 120.570 0.138 0.000 2.703 188 I HA 0.041 4.210 4.170 -0.002 0.000 0.259 188 I C 1.646 177.803 176.117 0.066 0.000 1.151 188 I CA 0.841 62.196 61.300 0.092 0.000 1.470 188 I CB -0.392 37.651 38.000 0.072 0.000 1.112 188 I HN 0.427 nan 8.210 nan 0.000 0.437 189 G N -0.112 108.724 108.800 0.060 0.000 2.537 189 G HA2 0.152 4.111 3.960 -0.002 0.000 0.297 189 G HA3 0.152 4.111 3.960 -0.002 0.000 0.297 189 G C -0.238 174.685 174.900 0.038 0.000 1.310 189 G CA -0.259 44.866 45.100 0.041 0.000 1.027 189 G HN 0.085 nan 8.290 nan 0.000 0.505 190 D N -0.459 119.956 120.400 0.026 0.000 2.424 190 D HA 0.171 4.811 4.640 -0.002 0.000 0.220 190 D C 1.224 177.533 176.300 0.015 0.000 1.150 190 D CA -0.010 54.004 54.000 0.023 0.000 0.831 190 D CB 0.714 41.525 40.800 0.018 0.000 0.981 190 D HN 0.390 nan 8.370 nan 0.000 0.500 191 G N 1.997 110.803 108.800 0.010 0.000 2.537 191 G HA2 0.419 4.378 3.960 -0.002 0.000 0.273 191 G HA3 0.419 4.378 3.960 -0.002 0.000 0.273 191 G C -2.160 172.741 174.900 0.001 0.000 1.189 191 G CA -0.782 44.318 45.100 0.000 0.000 0.881 191 G HN -0.087 nan 8.290 nan 0.000 0.535 192 P HA 0.317 nan 4.420 nan 0.000 0.271 192 P C -0.102 177.187 177.300 -0.018 0.000 1.218 192 P CA -0.214 62.884 63.100 -0.004 0.000 0.780 192 P CB 1.355 33.050 31.700 -0.009 0.000 0.901 193 V N -0.142 119.771 119.914 -0.002 0.000 3.046 193 V HA 0.553 4.672 4.120 -0.002 0.000 0.316 193 V C -0.293 175.807 176.094 0.010 0.000 1.104 193 V CA -1.293 60.992 62.300 -0.025 0.000 1.006 193 V CB 1.556 33.384 31.823 0.008 0.000 1.058 193 V HN 0.281 nan 8.190 nan 0.000 0.440 194 L N 2.457 123.673 121.223 -0.010 0.000 2.276 194 L HA 0.504 4.843 4.340 -0.002 0.000 0.286 194 L C -0.572 176.359 176.870 0.102 0.000 1.061 194 L CA -0.304 54.538 54.840 0.004 0.000 0.807 194 L CB 1.129 43.141 42.059 -0.078 0.000 1.177 194 L HN 0.502 nan 8.230 nan 0.000 0.429 195 L N 6.037 127.302 121.223 0.070 0.000 2.280 195 L HA 0.471 4.810 4.340 -0.002 0.000 0.287 195 L C -2.000 174.928 176.870 0.097 0.000 1.023 195 L CA -1.731 53.149 54.840 0.067 0.000 0.819 195 L CB 1.239 43.321 42.059 0.039 0.000 1.212 195 L HN 0.405 nan 8.230 nan 0.000 0.420 196 P HA 0.239 nan 4.420 nan 0.000 0.282 196 P C -1.019 176.414 177.300 0.223 0.000 1.259 196 P CA -0.637 62.632 63.100 0.281 0.000 0.826 196 P CB 1.254 33.158 31.700 0.339 0.000 1.064 197 D N 0.811 121.339 120.400 0.212 0.000 2.368 197 D HA 0.075 4.714 4.640 -0.002 0.000 0.240 197 D C 0.332 176.685 176.300 0.088 0.000 1.169 197 D CA 0.276 54.300 54.000 0.040 0.000 0.906 197 D CB 0.078 40.817 40.800 -0.101 0.000 1.187 197 D HN 0.246 nan 8.370 nan 0.000 0.435 198 N N 1.939 120.689 118.700 0.083 0.000 2.357 198 N HA 0.030 4.769 4.740 -0.002 0.000 0.257 198 N C 0.201 175.821 175.510 0.183 0.000 1.250 198 N CA 0.591 53.711 53.050 0.116 0.000 0.862 198 N CB 0.168 38.710 38.487 0.091 0.000 1.066 198 N HN 0.494 nan 8.380 nan 0.000 0.468 199 H N -0.771 118.341 119.070 0.069 0.000 2.883 199 H HA 0.382 4.937 4.556 -0.001 0.000 0.277 199 H C -1.378 174.043 175.328 0.156 0.000 1.451 199 H CA -0.873 55.207 56.048 0.054 0.000 1.157 199 H CB 0.664 30.365 29.762 -0.101 0.000 1.851 199 H HN 0.523 nan 8.280 nan 0.000 0.566 200 Y N -0.313 119.943 120.300 -0.073 0.000 2.581 200 Y HA 0.679 5.229 4.550 -0.000 0.000 0.345 200 Y C -1.634 174.147 175.900 -0.198 0.000 1.036 200 Y CA -1.484 56.451 58.100 -0.275 0.000 1.042 200 Y CB 1.590 39.759 38.460 -0.484 0.000 1.289 200 Y HN 0.494 nan 8.280 nan 0.000 0.471 201 L N 2.951 124.087 121.223 -0.145 0.000 2.272 201 L HA 0.436 4.775 4.340 -0.002 0.000 0.289 201 L C 0.131 176.952 176.870 -0.082 0.000 1.032 201 L CA -0.864 53.869 54.840 -0.178 0.000 0.810 201 L CB 1.727 43.673 42.059 -0.188 0.000 1.205 201 L HN 0.810 nan 8.230 nan 0.000 0.422 202 S N 2.236 117.908 115.700 -0.048 0.000 2.448 202 S HA 0.347 4.816 4.470 -0.002 0.000 0.279 202 S C -0.108 174.477 174.600 -0.026 0.000 1.195 202 S CA -0.342 57.875 58.200 0.029 0.000 1.051 202 S CB 0.117 63.362 63.200 0.076 0.000 0.948 202 S HN 0.590 nan 8.310 nan 0.000 0.493 203 T N 5.662 120.192 114.554 -0.040 0.000 2.815 203 T HA 0.425 4.774 4.350 -0.002 0.000 0.289 203 T C -0.779 173.930 174.700 0.015 0.000 1.000 203 T CA -0.505 61.568 62.100 -0.045 0.000 0.958 203 T CB 0.238 69.025 68.868 -0.134 0.000 0.944 203 T HN 0.653 nan 8.240 nan 0.000 0.442 204 C N 3.329 122.663 119.300 0.057 0.000 2.319 204 C HA 0.781 5.240 4.460 -0.002 0.000 0.323 204 C C 0.487 175.522 174.990 0.076 0.000 1.277 204 C CA -0.806 58.271 59.018 0.099 0.000 1.517 204 C CB 0.203 28.026 27.740 0.139 0.000 2.206 204 C HN 0.886 nan 8.230 nan 0.000 0.486 205 S N 1.561 117.287 115.700 0.042 0.000 2.513 205 S HA 0.898 5.367 4.470 -0.002 0.000 0.299 205 S C -0.530 174.078 174.600 0.013 0.000 1.087 205 S CA -0.484 57.674 58.200 -0.070 0.000 1.012 205 S CB 1.798 64.765 63.200 -0.388 0.000 1.044 205 S HN 1.025 nan 8.310 nan 0.000 0.485 206 A N 2.767 125.578 122.820 -0.015 0.000 2.381 206 A HA 0.753 5.072 4.320 -0.002 0.000 0.299 206 A C -1.084 176.479 177.584 -0.036 0.000 1.049 206 A CA -0.661 51.384 52.037 0.013 0.000 0.715 206 A CB 0.683 19.714 19.000 0.052 0.000 1.222 206 A HN 0.758 nan 8.150 nan 0.000 0.428 207 L N 2.279 123.459 121.223 -0.071 0.000 2.322 207 L HA 0.771 5.110 4.340 -0.002 0.000 0.279 207 L C 0.540 177.409 176.870 -0.002 0.000 1.036 207 L CA -0.438 54.314 54.840 -0.147 0.000 0.807 207 L CB 1.839 43.575 42.059 -0.540 0.000 1.226 207 L HN 0.921 nan 8.230 nan 0.000 0.433 208 S N 1.383 117.160 115.700 0.129 0.000 2.705 208 S HA 0.690 5.159 4.470 -0.002 0.000 0.280 208 S C -1.257 173.461 174.600 0.198 0.000 1.174 208 S CA -1.127 57.197 58.200 0.206 0.000 0.823 208 S CB 2.579 65.838 63.200 0.099 0.000 1.162 208 S HN 0.381 nan 8.310 nan 0.000 0.487 209 K N 1.030 121.498 120.400 0.113 0.000 2.316 209 K HA 0.458 4.777 4.320 -0.002 0.000 0.251 209 K C -1.633 175.075 176.600 0.180 0.000 0.934 209 K CA -0.525 55.818 56.287 0.093 0.000 0.802 209 K CB 1.811 34.285 32.500 -0.043 0.000 1.171 209 K HN 0.793 nan 8.250 nan 0.000 0.426 210 D N 3.692 124.288 120.400 0.326 0.000 2.325 210 D HA 0.106 4.745 4.640 -0.002 0.000 0.251 210 D C -1.417 174.900 176.300 0.029 0.000 1.196 210 D CA -1.936 52.101 54.000 0.061 0.000 0.866 210 D CB 1.137 41.860 40.800 -0.128 0.000 1.101 210 D HN 0.101 nan 8.370 nan 0.000 0.476 211 P HA -0.063 nan 4.420 nan 0.000 0.226 211 P C 0.059 177.350 177.300 -0.016 0.000 1.153 211 P CA 0.805 63.911 63.100 0.010 0.000 0.777 211 P CB 0.230 31.934 31.700 0.007 0.000 0.794 212 N N -0.718 117.955 118.700 -0.046 0.000 2.280 212 N HA 0.022 4.761 4.740 -0.002 0.000 0.192 212 N C 0.227 175.681 175.510 -0.092 0.000 1.109 212 N CA -0.100 52.916 53.050 -0.057 0.000 0.855 212 N CB 0.039 38.493 38.487 -0.054 0.000 0.974 212 N HN 0.048 nan 8.380 nan 0.000 0.482 213 E N 1.128 121.236 120.200 -0.153 0.000 2.115 213 E HA 0.179 4.528 4.350 -0.002 0.000 0.282 213 E C 0.052 176.579 176.600 -0.122 0.000 0.987 213 E CA -0.121 56.127 56.400 -0.254 0.000 0.797 213 E CB 0.831 30.105 29.700 -0.709 0.000 1.086 213 E HN -0.018 nan 8.360 nan 0.000 0.397 214 K N 2.777 123.140 120.400 -0.061 0.000 2.356 214 K HA 0.194 4.513 4.320 -0.002 0.000 0.195 214 K C 0.278 176.904 176.600 0.044 0.000 1.037 214 K CA 0.116 56.404 56.287 0.002 0.000 1.014 214 K CB 0.380 32.878 32.500 -0.003 0.000 0.815 214 K HN 0.307 nan 8.250 nan 0.000 0.507 215 R N 1.380 121.904 120.500 0.040 0.000 2.615 215 R HA 0.048 4.387 4.340 -0.002 0.000 0.270 215 R C -0.309 176.135 176.300 0.239 0.000 1.081 215 R CA -0.536 55.628 56.100 0.107 0.000 1.154 215 R CB 0.378 30.731 30.300 0.087 0.000 1.063 215 R HN -0.045 nan 8.270 nan 0.000 0.519 216 D N 1.622 122.172 120.400 0.251 0.000 2.401 216 D HA 0.038 4.677 4.640 -0.002 0.000 0.254 216 D C -0.719 175.900 176.300 0.532 0.000 1.192 216 D CA 0.612 54.824 54.000 0.354 0.000 0.885 216 D CB 0.224 41.198 40.800 0.290 0.000 1.147 216 D HN 0.558 nan 8.370 nan 0.000 0.478 217 H N 0.704 119.880 119.070 0.176 0.000 2.981 217 H HA 0.593 5.148 4.556 -0.001 0.000 0.327 217 H C -1.414 173.393 175.328 -0.868 0.000 1.342 217 H CA -1.251 54.654 56.048 -0.238 0.000 1.123 217 H CB 1.016 30.707 29.762 -0.118 0.000 1.851 217 H HN 0.283 nan 8.280 nan 0.000 0.531 218 M N 2.446 121.484 119.600 -0.937 0.000 2.271 218 M HA 0.531 5.010 4.480 -0.002 0.000 0.285 218 M C -2.080 174.147 176.300 -0.121 0.000 1.059 218 M CA -0.870 54.042 55.300 -0.647 0.000 0.940 218 M CB 2.094 34.184 32.600 -0.850 0.000 1.636 218 M HN 0.527 nan 8.290 nan 0.000 0.460 219 V N 5.246 125.155 119.914 -0.008 0.000 2.439 219 V HA 0.552 4.671 4.120 -0.002 0.000 0.282 219 V C -0.830 175.270 176.094 0.010 0.000 1.039 219 V CA -0.700 61.603 62.300 0.004 0.000 0.913 219 V CB 1.438 33.278 31.823 0.027 0.000 0.983 219 V HN 0.770 nan 8.190 nan 0.000 0.460 220 L N 6.332 127.548 121.223 -0.011 0.000 2.356 220 L HA 0.724 5.064 4.340 -0.002 0.000 0.277 220 L C -1.105 175.714 176.870 -0.085 0.000 0.996 220 L CA -0.422 54.410 54.840 -0.013 0.000 0.822 220 L CB 1.637 43.762 42.059 0.111 0.000 1.256 220 L HN 0.609 nan 8.230 nan 0.000 0.413 221 L N 4.571 125.733 121.223 -0.101 0.000 2.325 221 L HA 0.663 5.002 4.340 -0.002 0.000 0.281 221 L C -0.911 175.821 176.870 -0.229 0.000 1.004 221 L CA 0.152 54.886 54.840 -0.177 0.000 0.823 221 L CB 1.487 43.490 42.059 -0.093 0.000 1.236 221 L HN 0.817 nan 8.230 nan 0.000 0.415 222 E N 3.768 123.724 120.200 -0.408 0.000 2.292 222 E HA 0.525 4.874 4.350 -0.002 0.000 0.272 222 E C -1.884 174.368 176.600 -0.579 0.000 0.881 222 E CA -0.554 55.648 56.400 -0.330 0.000 0.754 222 E CB 1.385 30.963 29.700 -0.204 0.000 1.201 222 E HN 0.495 nan 8.360 nan 0.000 0.425 223 F N 2.650 122.586 119.950 -0.023 0.000 2.493 223 F HA 0.508 5.034 4.527 -0.002 0.000 0.329 223 F C -0.624 175.161 175.800 -0.025 0.000 1.126 223 F CA -0.784 57.212 58.000 -0.006 0.000 0.937 223 F CB 1.887 40.890 39.000 0.005 0.000 1.146 223 F HN 0.112 nan 8.300 nan 0.000 0.442 224 V N 2.208 122.193 119.914 0.119 0.000 2.525 224 V HA 0.609 4.728 4.120 -0.002 0.000 0.299 224 V C -0.661 175.428 176.094 -0.008 0.000 1.034 224 V CA -0.621 61.688 62.300 0.016 0.000 0.863 224 V CB 2.045 33.840 31.823 -0.048 0.000 0.999 224 V HN 0.802 nan 8.190 nan 0.000 0.423 225 T N 3.531 118.046 114.554 -0.064 0.000 2.879 225 T HA 0.698 5.047 4.350 -0.002 0.000 0.290 225 T C 0.067 174.609 174.700 -0.265 0.000 0.993 225 T CA -0.319 61.705 62.100 -0.127 0.000 0.975 225 T CB 1.793 70.620 68.868 -0.069 0.000 0.981 225 T HN 0.964 nan 8.240 nan 0.000 0.439 226 A N 2.398 124.954 122.820 -0.441 0.000 2.425 226 A HA 0.838 5.157 4.320 -0.002 0.000 0.249 226 A C 0.374 177.674 177.584 -0.474 0.000 1.084 226 A CA -0.189 51.488 52.037 -0.601 0.000 0.781 226 A CB -0.006 18.229 19.000 -1.276 0.000 1.019 226 A HN 1.249 nan 8.150 nan 0.000 0.490 227 A N 0.281 122.753 122.820 -0.579 0.000 2.557 227 A HA 0.811 5.130 4.320 -0.002 0.000 0.292 227 A C 0.647 177.838 177.584 -0.655 0.000 1.139 227 A CA -0.028 51.651 52.037 -0.597 0.000 0.665 227 A CB 0.153 18.756 19.000 -0.661 0.000 1.285 227 A HN 2.622 nan 8.150 nan 0.000 0.433 228 G N -1.413 107.197 108.800 -0.316 0.000 2.176 228 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.232 228 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.232 228 G C -0.109 174.832 174.900 0.068 0.000 0.986 228 G CA 0.289 45.409 45.100 0.033 0.000 0.643 228 G HN 1.096 nan 8.290 nan 0.000 0.522 229 I N 2.230 122.819 120.570 0.032 0.000 2.466 229 I HA 0.411 4.580 4.170 -0.002 0.000 0.289 229 I C 0.980 177.227 176.117 0.217 0.000 1.026 229 I CA -0.488 60.867 61.300 0.091 0.000 1.078 229 I CB 2.004 40.016 38.000 0.020 0.000 1.249 229 I HN 0.228 nan 8.210 nan 0.000 0.429 230 T N 0.000 114.632 114.554 0.130 0.000 3.816 230 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 230 T CA 0.000 62.119 62.100 0.032 0.000 1.349 230 T CB 0.000 68.871 68.868 0.004 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658