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 2rcv_1_F DATA FIRST_RESID 2 DATA SEQUENCE AYELPELPYA YDALEPHIDK ETMTIHHTKH HNTYVTNLNK AVEGNTALAN DATA SEQUENCE KSVEELVADL DSVPENIRTA VRNNGGGHAN HKLFWTLLSP NGGGEPTGAL DATA SEQUENCE AEEINSVFGS FDKFKEQFAA AAAGRFGSGW AWLVVNNGKL EITSTPNQDS DATA SEQUENCE PLSEGKTPIL GLDVWEHAYY LNYQNRRPDY ISAFWNVVNW DEVARLYSER 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.427 177.584 -0.262 0.000 1.274 2 A CA 0.000 51.890 52.037 -0.245 0.000 0.836 2 A CB 0.000 18.852 19.000 -0.247 0.000 0.831 3 Y N 1.397 121.702 120.300 0.009 0.000 2.304 3 Y HA 0.556 5.106 4.550 -0.000 0.000 0.327 3 Y C 0.896 176.766 175.900 -0.051 0.000 1.209 3 Y CA 0.374 58.481 58.100 0.010 0.000 1.299 3 Y CB 0.603 39.056 38.460 -0.012 0.000 1.249 3 Y HN 0.347 nan 8.280 nan 0.000 0.519 4 E N 1.346 121.631 120.200 0.140 0.000 2.369 4 E HA 0.332 4.682 4.350 -0.001 0.000 0.270 4 E C -1.701 174.915 176.600 0.027 0.000 0.909 4 E CA -1.386 55.036 56.400 0.036 0.000 0.775 4 E CB 2.551 32.277 29.700 0.043 0.000 1.270 4 E HN 0.367 nan 8.360 nan 0.000 0.445 5 L N 3.954 125.139 121.223 -0.062 0.000 2.418 5 L HA 0.228 4.568 4.340 -0.001 0.000 0.274 5 L C -2.117 174.791 176.870 0.064 0.000 1.135 5 L CA -0.915 53.857 54.840 -0.113 0.000 0.870 5 L CB 0.158 42.065 42.059 -0.254 0.000 1.154 5 L HN 0.340 nan 8.230 nan 0.000 0.462 6 P HA 0.128 nan 4.420 nan 0.000 0.276 6 P C -1.000 176.436 177.300 0.225 0.000 1.244 6 P CA -0.545 62.694 63.100 0.232 0.000 0.801 6 P CB 0.847 32.741 31.700 0.324 0.000 1.006 7 E N 1.045 121.294 120.200 0.081 0.000 2.319 7 E HA 0.264 4.614 4.350 -0.001 0.000 0.268 7 E C -0.344 176.116 176.600 -0.234 0.000 1.050 7 E CA -0.692 55.674 56.400 -0.057 0.000 0.878 7 E CB 0.559 30.213 29.700 -0.076 0.000 1.066 7 E HN 0.350 nan 8.360 nan 0.000 0.406 8 L N 4.618 125.513 121.223 -0.547 0.000 2.417 8 L HA 0.178 4.517 4.340 -0.001 0.000 0.268 8 L C -1.646 174.822 176.870 -0.669 0.000 1.158 8 L CA -1.630 52.750 54.840 -0.767 0.000 0.819 8 L CB 0.526 41.912 42.059 -1.122 0.000 1.112 8 L HN 0.561 nan 8.230 nan 0.000 0.458 9 P HA 0.011 nan 4.420 nan 0.000 0.245 9 P C -1.337 175.757 177.300 -0.343 0.000 1.212 9 P CA 0.704 63.555 63.100 -0.415 0.000 0.774 9 P CB 0.067 31.658 31.700 -0.182 0.000 0.999 10 Y N -4.023 116.190 120.300 -0.145 0.000 2.725 10 Y HA 0.735 5.284 4.550 -0.000 0.000 0.333 10 Y C -0.462 175.301 175.900 -0.228 0.000 1.242 10 Y CA -2.904 55.114 58.100 -0.137 0.000 1.059 10 Y CB 0.058 38.468 38.460 -0.082 0.000 1.306 10 Y HN -0.251 nan 8.280 nan 0.000 0.454 11 A N 0.182 123.041 122.820 0.064 0.000 2.366 11 A HA 0.287 4.606 4.320 -0.001 0.000 0.249 11 A C -0.026 177.576 177.584 0.030 0.000 1.084 11 A CA -0.362 51.640 52.037 -0.058 0.000 0.794 11 A CB -0.354 18.652 19.000 0.010 0.000 1.034 11 A HN 0.916 nan 8.150 nan 0.000 0.491 12 Y N -0.165 120.169 120.300 0.056 0.000 2.403 12 Y HA -0.174 4.375 4.550 -0.001 0.000 0.291 12 Y C 1.654 177.602 175.900 0.079 0.000 1.143 12 Y CA 1.353 59.489 58.100 0.059 0.000 1.257 12 Y CB 0.186 38.661 38.460 0.024 0.000 0.984 12 Y HN 0.788 nan 8.280 nan 0.000 0.550 13 D N -1.034 119.486 120.400 0.199 0.000 2.402 13 D HA 0.116 4.756 4.640 -0.001 0.000 0.216 13 D C 1.508 177.855 176.300 0.078 0.000 1.128 13 D CA 0.529 54.605 54.000 0.126 0.000 0.833 13 D CB -0.088 40.769 40.800 0.096 0.000 0.971 13 D HN 0.198 nan 8.370 nan 0.000 0.503 14 A N 0.528 123.393 122.820 0.074 0.000 2.119 14 A HA 0.076 4.396 4.320 -0.001 0.000 0.217 14 A C 2.038 179.601 177.584 -0.035 0.000 1.153 14 A CA 0.464 52.510 52.037 0.015 0.000 0.692 14 A CB -0.421 18.590 19.000 0.020 0.000 0.799 14 A HN 0.330 nan 8.150 nan 0.000 0.458 15 L N -0.147 121.066 121.223 -0.018 0.000 2.628 15 L HA 0.146 4.485 4.340 -0.001 0.000 0.229 15 L C 0.110 177.030 176.870 0.082 0.000 1.137 15 L CA -0.280 54.574 54.840 0.025 0.000 0.909 15 L CB -0.168 41.899 42.059 0.014 0.000 1.137 15 L HN 0.336 nan 8.230 nan 0.000 0.470 16 E N 2.243 122.456 120.200 0.021 0.000 2.404 16 E HA 0.041 4.391 4.350 -0.001 0.000 0.261 16 E C -1.414 175.058 176.600 -0.215 0.000 1.074 16 E CA -1.223 55.147 56.400 -0.050 0.000 0.917 16 E CB 0.779 30.467 29.700 -0.021 0.000 0.965 16 E HN 0.011 nan 8.360 nan 0.000 0.433 17 P HA -0.020 nan 4.420 nan 0.000 0.255 17 P C 0.490 177.701 177.300 -0.149 0.000 1.248 17 P CA 0.570 63.534 63.100 -0.227 0.000 0.807 17 P CB 0.293 31.880 31.700 -0.189 0.000 1.150 18 H N 0.793 119.946 119.070 0.137 0.000 2.321 18 H HA 0.085 4.640 4.556 -0.000 0.000 0.300 18 H C 1.068 176.598 175.328 0.337 0.000 1.087 18 H CA 0.934 57.117 56.048 0.225 0.000 1.319 18 H CB -0.043 29.808 29.762 0.147 0.000 1.379 18 H HN 0.239 nan 8.280 nan 0.000 0.501 19 I N 3.045 123.826 120.570 0.352 0.000 2.478 19 I HA 0.047 4.217 4.170 -0.001 0.000 0.287 19 I C -0.395 175.857 176.117 0.226 0.000 1.042 19 I CA -0.975 60.546 61.300 0.369 0.000 1.067 19 I CB 2.311 40.557 38.000 0.410 0.000 1.233 19 I HN 0.076 nan 8.210 nan 0.000 0.431 20 D N 6.583 127.088 120.400 0.175 0.000 2.399 20 D HA -0.008 4.632 4.640 -0.001 0.000 0.241 20 D C 0.835 177.214 176.300 0.131 0.000 1.133 20 D CA -0.401 53.660 54.000 0.102 0.000 0.890 20 D CB 1.384 42.212 40.800 0.047 0.000 1.201 20 D HN 0.697 nan 8.370 nan 0.000 0.432 21 K N 1.357 121.817 120.400 0.101 0.000 2.147 21 K HA -0.223 4.096 4.320 -0.001 0.000 0.205 21 K C 1.188 177.830 176.600 0.071 0.000 1.049 21 K CA 1.067 57.424 56.287 0.116 0.000 0.936 21 K CB -0.105 32.454 32.500 0.099 0.000 0.722 21 K HN 0.237 nan 8.250 nan 0.000 0.446 22 E N 1.141 121.369 120.200 0.047 0.000 2.051 22 E HA -0.116 4.234 4.350 -0.001 0.000 0.192 22 E C 2.111 178.738 176.600 0.046 0.000 0.991 22 E CA 2.045 58.456 56.400 0.019 0.000 0.799 22 E CB -0.643 29.067 29.700 0.018 0.000 0.748 22 E HN 0.345 nan 8.360 nan 0.000 0.449 23 T N 0.905 115.522 114.554 0.105 0.000 2.708 23 T HA -0.143 4.207 4.350 -0.001 0.000 0.266 23 T C 1.722 176.581 174.700 0.265 0.000 1.037 23 T CA 1.373 63.577 62.100 0.174 0.000 1.146 23 T CB -0.133 68.858 68.868 0.205 0.000 0.865 23 T HN 0.054 nan 8.240 nan 0.000 0.435 24 M N 1.327 121.091 119.600 0.273 0.000 2.106 24 M HA -0.100 4.380 4.480 -0.001 0.000 0.259 24 M C 2.507 178.884 176.300 0.128 0.000 1.068 24 M CA 1.636 57.129 55.300 0.321 0.000 1.100 24 M CB -1.912 30.902 32.600 0.356 0.000 1.351 24 M HN 0.260 nan 8.290 nan 0.000 0.404 25 T N 1.200 115.654 114.554 -0.166 0.000 2.674 25 T HA -0.071 4.279 4.350 -0.001 0.000 0.265 25 T C 1.990 176.573 174.700 -0.195 0.000 1.039 25 T CA 1.375 63.120 62.100 -0.591 0.000 1.150 25 T CB -0.283 68.256 68.868 -0.548 0.000 0.864 25 T HN 0.310 nan 8.240 nan 0.000 0.427 26 I N 0.082 120.634 120.570 -0.029 0.000 2.252 26 I HA -0.172 3.997 4.170 -0.001 0.000 0.245 26 I C 2.477 178.723 176.117 0.215 0.000 1.102 26 I CA 1.391 62.713 61.300 0.037 0.000 1.385 26 I CB -0.469 37.563 38.000 0.055 0.000 1.064 26 I HN 0.397 nan 8.210 nan 0.000 0.414 27 H N -0.326 118.898 119.070 0.256 0.000 2.352 27 H HA -0.260 4.296 4.556 -0.001 0.000 0.299 27 H C 2.435 178.053 175.328 0.482 0.000 1.097 27 H CA 1.849 58.152 56.048 0.426 0.000 1.311 27 H CB 0.123 30.236 29.762 0.586 0.000 1.377 27 H HN 0.388 nan 8.280 nan 0.000 0.504 28 H N -0.541 118.716 119.070 0.312 0.000 2.329 28 H HA -0.079 4.477 4.556 -0.001 0.000 0.306 28 H C 2.242 177.644 175.328 0.123 0.000 1.062 28 H CA 1.747 57.904 56.048 0.182 0.000 1.364 28 H CB 0.081 29.786 29.762 -0.094 0.000 1.409 28 H HN 0.489 nan 8.280 nan 0.000 0.519 29 T N -1.404 113.135 114.554 -0.025 0.000 3.055 29 T HA 0.032 4.382 4.350 -0.001 0.000 0.265 29 T C 1.527 176.134 174.700 -0.155 0.000 1.111 29 T CA 0.409 62.422 62.100 -0.145 0.000 1.118 29 T CB 0.268 69.082 68.868 -0.089 0.000 0.909 29 T HN 0.116 nan 8.240 nan 0.000 0.501 30 K N 0.128 120.440 120.400 -0.146 0.000 2.324 30 K HA 0.252 4.572 4.320 -0.001 0.000 0.222 30 K C 2.328 178.724 176.600 -0.341 0.000 1.107 30 K CA 0.558 56.684 56.287 -0.269 0.000 0.873 30 K CB -0.743 31.535 32.500 -0.370 0.000 1.270 30 K HN 0.338 nan 8.250 nan 0.000 0.456 31 H N 0.702 119.657 119.070 -0.191 0.000 2.270 31 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 31 H C 2.215 177.310 175.328 -0.388 0.000 1.077 31 H CA 1.856 57.678 56.048 -0.377 0.000 1.294 31 H CB -0.357 29.169 29.762 -0.394 0.000 1.371 31 H HN 0.434 nan 8.280 nan 0.000 0.491 32 H N 0.621 119.657 119.070 -0.057 0.000 2.353 32 H HA -0.105 4.451 4.556 -0.000 0.000 0.300 32 H C 2.396 177.710 175.328 -0.023 0.000 1.090 32 H CA 0.749 56.826 56.048 0.048 0.000 1.327 32 H CB 0.211 30.166 29.762 0.322 0.000 1.383 32 H HN 0.303 nan 8.280 nan 0.000 0.508 33 N N -0.352 118.291 118.700 -0.095 0.000 2.149 33 N HA -0.146 4.594 4.740 -0.001 0.000 0.188 33 N C 1.461 176.881 175.510 -0.150 0.000 1.019 33 N CA 1.709 54.645 53.050 -0.190 0.000 0.857 33 N CB -0.011 38.351 38.487 -0.209 0.000 0.997 33 N HN 0.307 nan 8.380 nan 0.000 0.426 34 T N 0.059 114.486 114.554 -0.212 0.000 2.788 34 T HA -0.103 4.247 4.350 -0.001 0.000 0.268 34 T C 1.337 175.951 174.700 -0.143 0.000 1.044 34 T CA 0.999 62.963 62.100 -0.226 0.000 1.139 34 T CB -0.316 68.347 68.868 -0.342 0.000 0.867 34 T HN 0.306 nan 8.240 nan 0.000 0.454 35 Y N 1.039 121.344 120.300 0.008 0.000 2.181 35 Y HA -0.070 4.479 4.550 -0.000 0.000 0.288 35 Y C 2.561 178.458 175.900 -0.005 0.000 1.146 35 Y CA -0.117 58.005 58.100 0.037 0.000 1.164 35 Y CB -1.171 37.350 38.460 0.103 0.000 0.982 35 Y HN 0.021 nan 8.280 nan 0.000 0.515 36 V N -0.796 119.163 119.914 0.074 0.000 2.295 36 V HA -0.301 3.819 4.120 -0.001 0.000 0.246 36 V C 2.232 178.308 176.094 -0.029 0.000 1.049 36 V CA 2.365 64.599 62.300 -0.110 0.000 1.024 36 V CB -1.163 30.504 31.823 -0.261 0.000 0.648 36 V HN 0.417 nan 8.190 nan 0.000 0.447 37 T N 0.513 115.049 114.554 -0.030 0.000 2.684 37 T HA -0.188 4.161 4.350 -0.001 0.000 0.267 37 T C 1.822 176.534 174.700 0.018 0.000 1.036 37 T CA 1.817 63.907 62.100 -0.017 0.000 1.148 37 T CB -0.392 68.451 68.868 -0.042 0.000 0.863 37 T HN 0.420 nan 8.240 nan 0.000 0.436 38 N N 1.015 119.737 118.700 0.036 0.000 2.331 38 N HA 0.013 4.752 4.740 -0.001 0.000 0.180 38 N C 1.697 177.256 175.510 0.080 0.000 1.019 38 N CA 0.427 53.514 53.050 0.062 0.000 0.881 38 N CB -0.450 38.089 38.487 0.085 0.000 0.972 38 N HN 0.231 nan 8.380 nan 0.000 0.435 39 L N 1.546 122.822 121.223 0.088 0.000 2.027 39 L HA 0.016 4.356 4.340 -0.001 0.000 0.206 39 L C 1.521 178.471 176.870 0.134 0.000 1.074 39 L CA 1.619 56.513 54.840 0.091 0.000 0.745 39 L CB -0.793 41.289 42.059 0.037 0.000 0.898 39 L HN 0.017 nan 8.230 nan 0.000 0.433 40 N N 0.168 118.950 118.700 0.137 0.000 2.205 40 N HA -0.188 4.552 4.740 -0.001 0.000 0.186 40 N C 1.704 177.264 175.510 0.084 0.000 1.015 40 N CA 1.375 54.506 53.050 0.135 0.000 0.862 40 N CB -0.150 38.389 38.487 0.086 0.000 0.986 40 N HN 0.501 nan 8.380 nan 0.000 0.429 41 K N 0.480 120.919 120.400 0.064 0.000 2.167 41 K HA 0.118 4.438 4.320 -0.001 0.000 0.203 41 K C 2.012 178.644 176.600 0.054 0.000 1.052 41 K CA 0.875 57.191 56.287 0.048 0.000 0.956 41 K CB 0.017 32.539 32.500 0.037 0.000 0.735 41 K HN 0.083 nan 8.250 nan 0.000 0.451 42 A N 1.304 124.164 122.820 0.067 0.000 1.969 42 A HA -0.092 4.227 4.320 -0.001 0.000 0.218 42 A C 2.159 179.785 177.584 0.070 0.000 1.169 42 A CA 1.564 53.640 52.037 0.065 0.000 0.635 42 A CB -0.394 18.648 19.000 0.071 0.000 0.810 42 A HN 0.201 nan 8.150 nan 0.000 0.445 43 V N -2.032 117.937 119.914 0.091 0.000 3.647 43 V HA 0.186 4.306 4.120 -0.001 0.000 0.279 43 V C 0.577 176.709 176.094 0.064 0.000 1.314 43 V CA 0.277 62.633 62.300 0.093 0.000 1.125 43 V CB -0.948 30.968 31.823 0.155 0.000 0.907 43 V HN 0.510 nan 8.190 nan 0.000 0.434 44 E N 1.452 121.683 120.200 0.052 0.000 2.529 44 E HA 0.279 4.629 4.350 -0.001 0.000 0.259 44 E C 1.454 178.067 176.600 0.023 0.000 0.966 44 E CA 1.062 57.480 56.400 0.030 0.000 0.937 44 E CB 0.077 29.793 29.700 0.026 0.000 0.923 44 E HN 0.772 nan 8.360 nan 0.000 0.468 45 G N 4.229 113.037 108.800 0.013 0.000 2.212 45 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.266 45 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.266 45 G C 0.331 175.239 174.900 0.013 0.000 0.978 45 G CA 0.360 45.466 45.100 0.010 0.000 0.632 45 G HN 0.656 nan 8.290 nan 0.000 0.537 46 N N 1.106 119.818 118.700 0.020 0.000 2.402 46 N HA 0.297 5.037 4.740 -0.001 0.000 0.252 46 N C 1.484 177.004 175.510 0.018 0.000 1.118 46 N CA 0.790 53.854 53.050 0.023 0.000 0.945 46 N CB 0.654 39.162 38.487 0.035 0.000 1.147 46 N HN 0.191 nan 8.380 nan 0.000 0.495 47 T N 2.229 116.791 114.554 0.013 0.000 2.821 47 T HA -0.069 4.281 4.350 -0.001 0.000 0.267 47 T C 1.799 176.506 174.700 0.012 0.000 1.046 47 T CA 1.292 63.397 62.100 0.008 0.000 1.139 47 T CB 0.003 68.874 68.868 0.006 0.000 0.871 47 T HN 0.647 nan 8.240 nan 0.000 0.454 48 A N 1.099 123.929 122.820 0.017 0.000 2.019 48 A HA 0.099 4.418 4.320 -0.001 0.000 0.219 48 A C 2.032 179.633 177.584 0.028 0.000 1.164 48 A CA 1.034 53.083 52.037 0.020 0.000 0.644 48 A CB -0.567 18.445 19.000 0.020 0.000 0.805 48 A HN 0.520 nan 8.150 nan 0.000 0.449 49 L N -1.682 119.562 121.223 0.036 0.000 2.640 49 L HA 0.193 4.533 4.340 -0.001 0.000 0.230 49 L C 2.589 179.490 176.870 0.052 0.000 1.123 49 L CA 0.435 55.309 54.840 0.057 0.000 0.900 49 L CB -0.177 41.929 42.059 0.077 0.000 1.146 49 L HN 0.337 nan 8.230 nan 0.000 0.484 50 A N 1.708 124.540 122.820 0.019 0.000 1.908 50 A HA -0.181 4.139 4.320 -0.001 0.000 0.218 50 A C 1.493 179.062 177.584 -0.025 0.000 1.181 50 A CA 1.810 53.838 52.037 -0.016 0.000 0.627 50 A CB -0.551 18.438 19.000 -0.019 0.000 0.818 50 A HN 0.610 nan 8.150 nan 0.000 0.445 51 N N -0.020 118.680 118.700 0.000 0.000 2.994 51 N HA 0.193 4.933 4.740 -0.001 0.000 0.306 51 N C -0.792 174.736 175.510 0.030 0.000 1.348 51 N CA 0.013 53.065 53.050 0.004 0.000 1.109 51 N CB 0.224 38.713 38.487 0.004 0.000 1.415 51 N HN 0.354 nan 8.380 nan 0.000 0.529 52 K N 0.078 120.513 120.400 0.058 0.000 2.464 52 K HA 0.269 4.588 4.320 -0.001 0.000 0.253 52 K C -0.422 176.288 176.600 0.185 0.000 0.933 52 K CA -0.702 55.645 56.287 0.101 0.000 0.801 52 K CB 2.207 34.770 32.500 0.106 0.000 1.271 52 K HN 0.317 nan 8.250 nan 0.000 0.430 53 S N 0.397 116.192 115.700 0.159 0.000 2.603 53 S HA 0.060 4.530 4.470 -0.001 0.000 0.268 53 S C 1.220 175.937 174.600 0.195 0.000 1.317 53 S CA -0.765 57.563 58.200 0.213 0.000 1.012 53 S CB 1.537 64.805 63.200 0.113 0.000 0.926 53 S HN 0.438 nan 8.310 nan 0.000 0.539 54 V N 1.582 121.588 119.914 0.154 0.000 2.392 54 V HA -0.164 3.956 4.120 -0.001 0.000 0.249 54 V C 2.236 178.284 176.094 -0.077 0.000 1.059 54 V CA 2.532 64.769 62.300 -0.106 0.000 1.051 54 V CB -1.129 30.535 31.823 -0.265 0.000 0.658 54 V HN 0.963 nan 8.190 nan 0.000 0.455 55 E N 0.334 120.502 120.200 -0.053 0.000 2.051 55 E HA -0.212 4.138 4.350 -0.001 0.000 0.192 55 E C 2.168 178.742 176.600 -0.045 0.000 0.991 55 E CA 1.918 58.277 56.400 -0.068 0.000 0.799 55 E CB -0.288 29.379 29.700 -0.054 0.000 0.748 55 E HN 0.752 nan 8.360 nan 0.000 0.449 56 E N -0.075 120.121 120.200 -0.006 0.000 2.150 56 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 56 E C 1.915 178.518 176.600 0.003 0.000 0.985 56 E CA 0.401 56.802 56.400 0.002 0.000 0.814 56 E CB -0.049 29.666 29.700 0.024 0.000 0.752 56 E HN 0.090 nan 8.360 nan 0.000 0.466 57 L N 0.562 121.793 121.223 0.014 0.000 2.027 57 L HA -0.142 4.198 4.340 -0.001 0.000 0.206 57 L C 2.180 179.040 176.870 -0.017 0.000 1.074 57 L CA 1.374 56.224 54.840 0.016 0.000 0.745 57 L CB -0.209 41.869 42.059 0.032 0.000 0.898 57 L HN -0.054 nan 8.230 nan 0.000 0.433 58 V N -0.245 119.640 119.914 -0.049 0.000 2.548 58 V HA -0.178 3.942 4.120 -0.001 0.000 0.249 58 V C 2.714 178.768 176.094 -0.068 0.000 1.055 58 V CA 1.218 63.477 62.300 -0.069 0.000 1.065 58 V CB -1.199 30.557 31.823 -0.111 0.000 0.681 58 V HN 0.556 nan 8.190 nan 0.000 0.462 59 A N -0.714 122.069 122.820 -0.062 0.000 2.024 59 A HA -0.204 4.116 4.320 -0.001 0.000 0.220 59 A C 1.496 179.056 177.584 -0.040 0.000 1.164 59 A CA 1.856 53.858 52.037 -0.058 0.000 0.643 59 A CB -0.155 18.816 19.000 -0.048 0.000 0.806 59 A HN 0.529 nan 8.150 nan 0.000 0.451 60 D N -0.103 120.282 120.400 -0.026 0.000 2.517 60 D HA 0.213 4.852 4.640 -0.001 0.000 0.263 60 D C 0.345 176.641 176.300 -0.007 0.000 1.233 60 D CA -0.391 53.600 54.000 -0.015 0.000 0.849 60 D CB 0.355 41.150 40.800 -0.007 0.000 1.261 60 D HN 0.015 nan 8.370 nan 0.000 0.516 61 L N 1.199 122.416 121.223 -0.011 0.000 2.456 61 L HA -0.062 4.278 4.340 -0.001 0.000 0.224 61 L C 1.759 178.632 176.870 0.005 0.000 1.148 61 L CA 1.100 55.939 54.840 -0.002 0.000 0.825 61 L CB -0.549 41.508 42.059 -0.004 0.000 0.937 61 L HN 0.429 nan 8.230 nan 0.000 0.450 62 D N -0.352 120.049 120.400 0.002 0.000 2.178 62 D HA -0.131 4.508 4.640 -0.001 0.000 0.202 62 D C 2.067 178.372 176.300 0.009 0.000 0.974 62 D CA 1.344 55.347 54.000 0.005 0.000 0.841 62 D CB 0.485 41.286 40.800 0.003 0.000 0.953 62 D HN 0.385 nan 8.370 nan 0.000 0.478 63 S N -0.510 115.196 115.700 0.009 0.000 2.555 63 S HA 0.006 4.476 4.470 -0.001 0.000 0.230 63 S C 0.907 175.517 174.600 0.018 0.000 0.978 63 S CA -0.208 58.000 58.200 0.013 0.000 0.934 63 S CB 0.016 63.224 63.200 0.013 0.000 0.766 63 S HN -0.070 nan 8.310 nan 0.000 0.533 64 V N 3.718 123.644 119.914 0.019 0.000 2.498 64 V HA 0.342 4.462 4.120 -0.001 0.000 0.279 64 V C -2.342 173.765 176.094 0.023 0.000 1.048 64 V CA -2.142 60.173 62.300 0.024 0.000 0.967 64 V CB 0.729 32.568 31.823 0.026 0.000 0.988 64 V HN 0.175 nan 8.190 nan 0.000 0.473 65 P HA -0.030 nan 4.420 nan 0.000 0.260 65 P C 0.912 178.226 177.300 0.023 0.000 1.172 65 P CA 0.376 63.490 63.100 0.022 0.000 0.760 65 P CB 0.445 32.159 31.700 0.024 0.000 0.773 66 E N 4.222 124.434 120.200 0.020 0.000 2.219 66 E HA -0.330 4.020 4.350 -0.001 0.000 0.198 66 E C 1.482 178.095 176.600 0.023 0.000 0.998 66 E CA 1.340 57.752 56.400 0.020 0.000 0.818 66 E CB -0.110 29.601 29.700 0.017 0.000 0.741 66 E HN 0.446 nan 8.360 nan 0.000 0.477 67 N N 1.185 119.899 118.700 0.023 0.000 2.396 67 N HA -0.161 4.578 4.740 -0.001 0.000 0.180 67 N C 1.722 177.250 175.510 0.029 0.000 1.028 67 N CA 1.477 54.542 53.050 0.024 0.000 0.893 67 N CB -0.215 38.286 38.487 0.022 0.000 0.967 67 N HN 0.533 nan 8.380 nan 0.000 0.440 68 I N -4.275 116.314 120.570 0.032 0.000 4.225 68 I HA 0.342 4.512 4.170 -0.001 0.000 0.327 68 I C 2.015 178.155 176.117 0.038 0.000 1.422 68 I CA -0.642 60.680 61.300 0.037 0.000 1.150 68 I CB 0.208 38.232 38.000 0.041 0.000 1.192 68 I HN -0.178 nan 8.210 nan 0.000 0.440 69 R N 1.731 122.251 120.500 0.033 0.000 2.083 69 R HA -0.126 4.214 4.340 -0.001 0.000 0.237 69 R C 1.879 178.199 176.300 0.034 0.000 1.137 69 R CA 2.644 58.762 56.100 0.030 0.000 0.951 69 R CB -0.331 29.984 30.300 0.025 0.000 0.851 69 R HN 0.378 nan 8.270 nan 0.000 0.434 70 T N 0.432 115.009 114.554 0.039 0.000 2.746 70 T HA -0.095 4.255 4.350 -0.001 0.000 0.267 70 T C 1.761 176.496 174.700 0.058 0.000 1.039 70 T CA 1.267 63.395 62.100 0.048 0.000 1.142 70 T CB -0.273 68.625 68.868 0.050 0.000 0.866 70 T HN 0.478 nan 8.240 nan 0.000 0.444 71 A N 0.901 123.755 122.820 0.058 0.000 1.902 71 A HA -0.057 4.263 4.320 -0.001 0.000 0.217 71 A C 2.551 180.173 177.584 0.064 0.000 1.181 71 A CA 1.390 53.468 52.037 0.068 0.000 0.623 71 A CB -0.908 18.130 19.000 0.063 0.000 0.818 71 A HN 0.375 nan 8.150 nan 0.000 0.443 72 V N -0.141 119.802 119.914 0.049 0.000 2.453 72 V HA -0.198 3.922 4.120 -0.001 0.000 0.247 72 V C 2.594 178.699 176.094 0.017 0.000 1.048 72 V CA 2.051 64.372 62.300 0.034 0.000 1.049 72 V CB -0.815 31.026 31.823 0.032 0.000 0.672 72 V HN 0.683 nan 8.190 nan 0.000 0.457 73 R N 0.578 121.092 120.500 0.023 0.000 2.083 73 R HA -0.189 4.151 4.340 -0.001 0.000 0.237 73 R C 2.201 178.513 176.300 0.020 0.000 1.137 73 R CA 2.156 58.264 56.100 0.014 0.000 0.951 73 R CB -0.234 30.083 30.300 0.028 0.000 0.851 73 R HN 0.516 nan 8.270 nan 0.000 0.434 74 N N 0.457 119.189 118.700 0.054 0.000 2.135 74 N HA -0.100 4.640 4.740 -0.001 0.000 0.186 74 N C 1.251 176.773 175.510 0.020 0.000 1.027 74 N CA 1.319 54.416 53.050 0.078 0.000 0.849 74 N CB -0.394 38.181 38.487 0.146 0.000 1.002 74 N HN 0.336 nan 8.380 nan 0.000 0.425 75 N N 0.078 118.818 118.700 0.066 0.000 2.368 75 N HA 0.018 4.758 4.740 -0.001 0.000 0.176 75 N C 1.761 177.283 175.510 0.021 0.000 1.021 75 N CA 0.733 53.841 53.050 0.096 0.000 0.888 75 N CB -0.179 38.408 38.487 0.167 0.000 0.995 75 N HN 0.239 nan 8.380 nan 0.000 0.437 76 G N 0.720 109.513 108.800 -0.013 0.000 2.402 76 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.216 76 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.216 76 G C 1.569 176.416 174.900 -0.088 0.000 1.162 76 G CA 1.003 46.068 45.100 -0.059 0.000 0.777 76 G HN 0.368 nan 8.290 nan 0.000 0.539 77 G N 0.927 109.663 108.800 -0.106 0.000 2.421 77 G HA2 0.040 4.000 3.960 -0.001 0.000 0.216 77 G HA3 0.040 4.000 3.960 -0.001 0.000 0.216 77 G C 1.818 176.581 174.900 -0.227 0.000 1.171 77 G CA 1.401 46.406 45.100 -0.159 0.000 0.775 77 G HN 0.576 nan 8.290 nan 0.000 0.543 78 G N 0.078 108.680 108.800 -0.331 0.000 2.476 78 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.218 78 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.218 78 G C 1.660 176.491 174.900 -0.115 0.000 1.164 78 G CA 1.589 46.316 45.100 -0.621 0.000 0.768 78 G HN 0.549 nan 8.290 nan 0.000 0.560 79 H N 1.288 120.310 119.070 -0.081 0.000 2.326 79 H HA 0.170 4.726 4.556 -0.000 0.000 0.301 79 H C 2.706 178.040 175.328 0.010 0.000 1.081 79 H CA 1.814 57.934 56.048 0.120 0.000 1.334 79 H CB -0.614 29.208 29.762 0.099 0.000 1.385 79 H HN 0.268 nan 8.280 nan 0.000 0.504 80 A N 0.862 123.563 122.820 -0.198 0.000 1.883 80 A HA -0.237 4.083 4.320 -0.001 0.000 0.217 80 A C 2.313 179.718 177.584 -0.298 0.000 1.186 80 A CA 1.870 53.735 52.037 -0.287 0.000 0.624 80 A CB -0.554 18.300 19.000 -0.244 0.000 0.822 80 A HN 0.565 nan 8.150 nan 0.000 0.444 81 N N -0.439 118.031 118.700 -0.385 0.000 2.084 81 N HA -0.150 4.590 4.740 -0.001 0.000 0.190 81 N C 1.548 176.674 175.510 -0.639 0.000 1.030 81 N CA 1.931 54.584 53.050 -0.660 0.000 0.849 81 N CB -0.743 37.013 38.487 -1.218 0.000 1.012 81 N HN 0.738 nan 8.380 nan 0.000 0.423 82 H N 0.609 119.383 119.070 -0.493 0.000 2.389 82 H HA 0.063 4.619 4.556 -0.000 0.000 0.299 82 H C 2.043 176.964 175.328 -0.679 0.000 1.081 82 H CA 1.191 56.832 56.048 -0.678 0.000 1.345 82 H CB 0.073 29.280 29.762 -0.925 0.000 1.393 82 H HN 0.196 nan 8.280 nan 0.000 0.520 83 K N 0.501 120.785 120.400 -0.194 0.000 2.063 83 K HA -0.181 4.139 4.320 -0.001 0.000 0.208 83 K C 2.012 178.634 176.600 0.037 0.000 1.048 83 K CA 1.407 57.752 56.287 0.097 0.000 0.928 83 K CB -0.211 32.281 32.500 -0.014 0.000 0.713 83 K HN 0.177 nan 8.250 nan 0.000 0.442 84 L N 0.497 121.690 121.223 -0.051 0.000 2.027 84 L HA -0.095 4.245 4.340 -0.001 0.000 0.206 84 L C 2.050 178.982 176.870 0.102 0.000 1.074 84 L CA 1.537 56.395 54.840 0.031 0.000 0.745 84 L CB -0.793 41.279 42.059 0.021 0.000 0.898 84 L HN 0.190 nan 8.230 nan 0.000 0.433 85 F N -0.256 119.593 119.950 -0.168 0.000 2.087 85 F HA -0.288 4.239 4.527 -0.001 0.000 0.299 85 F C 1.955 177.777 175.800 0.037 0.000 1.100 85 F CA 1.992 59.921 58.000 -0.117 0.000 1.226 85 F CB -0.914 37.912 39.000 -0.290 0.000 0.983 85 F HN 0.216 nan 8.300 nan 0.000 0.479 86 W N 0.050 121.468 121.300 0.196 0.000 2.342 86 W HA -0.238 4.422 4.660 -0.000 0.000 0.297 86 W C 2.653 179.229 176.519 0.096 0.000 1.213 86 W CA 1.247 58.653 57.345 0.102 0.000 1.251 86 W CB -1.256 28.276 29.460 0.120 0.000 1.136 86 W HN 0.127 nan 8.180 nan 0.000 0.526 87 T N -1.208 113.511 114.554 0.276 0.000 3.072 87 T HA -0.039 4.311 4.350 -0.001 0.000 0.266 87 T C 1.357 176.129 174.700 0.120 0.000 1.127 87 T CA 0.736 62.947 62.100 0.185 0.000 1.107 87 T CB -0.423 68.527 68.868 0.137 0.000 0.910 87 T HN 0.180 nan 8.240 nan 0.000 0.513 88 L N 0.161 121.428 121.223 0.074 0.000 2.592 88 L HA 0.450 4.789 4.340 -0.001 0.000 0.227 88 L C 0.312 177.113 176.870 -0.115 0.000 1.127 88 L CA -0.072 54.759 54.840 -0.015 0.000 0.884 88 L CB -0.052 42.031 42.059 0.039 0.000 1.065 88 L HN 0.251 nan 8.230 nan 0.000 0.457 89 L N -1.332 119.856 121.223 -0.058 0.000 2.330 89 L HA 0.620 4.960 4.340 -0.001 0.000 0.271 89 L C -0.138 176.647 176.870 -0.141 0.000 1.013 89 L CA -0.400 54.345 54.840 -0.157 0.000 0.816 89 L CB 1.935 43.888 42.059 -0.177 0.000 1.287 89 L HN -0.164 nan 8.230 nan 0.000 0.435 90 S N 0.550 116.093 115.700 -0.263 0.000 2.543 90 S HA 0.447 4.916 4.470 -0.001 0.000 0.274 90 S C -2.426 172.040 174.600 -0.223 0.000 1.149 90 S CA -0.838 57.225 58.200 -0.228 0.000 0.866 90 S CB 2.079 65.237 63.200 -0.070 0.000 1.111 90 S HN 0.438 nan 8.310 nan 0.000 0.457 91 P HA 0.091 nan 4.420 nan 0.000 0.233 91 P C 0.097 177.377 177.300 -0.034 0.000 1.167 91 P CA 0.616 63.658 63.100 -0.097 0.000 0.770 91 P CB -0.050 31.610 31.700 -0.066 0.000 0.837 92 N N -0.292 118.388 118.700 -0.033 0.000 2.234 92 N HA 0.118 4.858 4.740 -0.001 0.000 0.227 92 N C 1.105 176.607 175.510 -0.014 0.000 1.151 92 N CA 0.074 53.120 53.050 -0.007 0.000 0.865 92 N CB 0.817 39.309 38.487 0.007 0.000 1.066 92 N HN 0.113 nan 8.380 nan 0.000 0.515 93 G N -0.442 108.327 108.800 -0.051 0.000 2.494 93 G HA2 0.556 4.516 3.960 -0.001 0.000 0.270 93 G HA3 0.556 4.516 3.960 -0.001 0.000 0.270 93 G C 0.564 175.445 174.900 -0.031 0.000 1.423 93 G CA 0.306 45.364 45.100 -0.069 0.000 1.055 93 G HN 0.327 nan 8.290 nan 0.000 0.536 94 G N -2.446 106.341 108.800 -0.022 0.000 2.587 94 G HA2 0.476 4.436 3.960 -0.001 0.000 0.212 94 G HA3 0.476 4.436 3.960 -0.001 0.000 0.212 94 G C 0.956 175.989 174.900 0.222 0.000 1.327 94 G CA 0.539 45.688 45.100 0.081 0.000 0.898 94 G HN 2.790 nan 8.290 nan 0.000 0.551 95 G N -1.097 107.802 108.800 0.164 0.000 2.562 95 G HA2 0.212 4.171 3.960 -0.001 0.000 0.250 95 G HA3 0.212 4.171 3.960 -0.001 0.000 0.250 95 G C -0.130 174.757 174.900 -0.021 0.000 1.269 95 G CA 1.220 46.366 45.100 0.077 0.000 0.919 95 G HN 1.699 nan 8.290 nan 0.000 0.574 96 E N 0.455 120.444 120.200 -0.353 0.000 2.392 96 E HA 0.552 4.902 4.350 -0.001 0.000 0.269 96 E C -2.686 173.200 176.600 -1.190 0.000 0.924 96 E CA -1.826 53.925 56.400 -1.081 0.000 0.784 96 E CB 2.113 31.269 29.700 -0.907 0.000 1.292 96 E HN 0.365 nan 8.360 nan 0.000 0.447 97 P HA 0.030 nan 4.420 nan 0.000 0.271 97 P C -0.643 176.302 177.300 -0.591 0.000 1.233 97 P CA 0.057 62.490 63.100 -1.111 0.000 0.789 97 P CB 0.561 31.528 31.700 -1.222 0.000 0.951 98 T N -3.032 111.325 114.554 -0.329 0.000 2.778 98 T HA 0.674 5.023 4.350 -0.001 0.000 0.293 98 T C 0.467 175.089 174.700 -0.130 0.000 1.144 98 T CA -0.161 61.814 62.100 -0.207 0.000 1.010 98 T CB 1.082 69.869 68.868 -0.136 0.000 1.325 98 T HN 0.696 nan 8.240 nan 0.000 0.515 99 G N 0.826 109.574 108.800 -0.087 0.000 2.594 99 G HA2 0.006 3.966 3.960 -0.001 0.000 0.297 99 G HA3 0.006 3.966 3.960 -0.001 0.000 0.297 99 G C 1.238 176.117 174.900 -0.036 0.000 1.273 99 G CA 1.175 46.249 45.100 -0.043 0.000 0.974 99 G HN 1.844 nan 8.290 nan 0.000 0.552 100 A N -1.452 121.378 122.820 0.016 0.000 1.933 100 A HA 0.178 4.498 4.320 -0.001 0.000 0.218 100 A C 2.600 180.196 177.584 0.021 0.000 1.175 100 A CA 2.734 54.806 52.037 0.057 0.000 0.628 100 A CB -0.374 18.709 19.000 0.138 0.000 0.814 100 A HN 1.656 nan 8.150 nan 0.000 0.444 101 L N -0.102 121.109 121.223 -0.020 0.000 2.012 101 L HA -0.114 4.226 4.340 -0.001 0.000 0.210 101 L C 2.685 179.398 176.870 -0.262 0.000 1.073 101 L CA 2.348 57.061 54.840 -0.211 0.000 0.748 101 L CB -0.850 41.127 42.059 -0.136 0.000 0.891 101 L HN 0.341 nan 8.230 nan 0.000 0.431 102 A N -0.893 121.786 122.820 -0.235 0.000 1.902 102 A HA -0.234 4.086 4.320 -0.001 0.000 0.217 102 A C 2.148 179.629 177.584 -0.171 0.000 1.181 102 A CA 1.865 53.739 52.037 -0.270 0.000 0.623 102 A CB -0.654 18.181 19.000 -0.275 0.000 0.818 102 A HN 0.644 nan 8.150 nan 0.000 0.443 103 E N -0.906 119.226 120.200 -0.114 0.000 2.077 103 E HA -0.216 4.134 4.350 -0.001 0.000 0.193 103 E C 2.071 178.634 176.600 -0.061 0.000 0.989 103 E CA 1.269 57.629 56.400 -0.068 0.000 0.800 103 E CB -0.099 29.580 29.700 -0.034 0.000 0.746 103 E HN 0.658 nan 8.360 nan 0.000 0.452 104 E N 1.128 121.278 120.200 -0.084 0.000 2.072 104 E HA -0.122 4.228 4.350 -0.001 0.000 0.191 104 E C 1.871 178.424 176.600 -0.078 0.000 0.985 104 E CA 0.856 57.205 56.400 -0.085 0.000 0.801 104 E CB -0.118 29.486 29.700 -0.160 0.000 0.750 104 E HN 0.215 nan 8.360 nan 0.000 0.452 105 I N 0.867 121.378 120.570 -0.098 0.000 2.226 105 I HA -0.278 3.892 4.170 -0.001 0.000 0.245 105 I C 1.750 177.953 176.117 0.143 0.000 1.100 105 I CA 0.952 62.286 61.300 0.058 0.000 1.374 105 I CB -0.360 37.544 38.000 -0.161 0.000 1.057 105 I HN 0.145 nan 8.210 nan 0.000 0.413 106 N N 0.088 118.803 118.700 0.026 0.000 2.188 106 N HA -0.158 4.582 4.740 -0.001 0.000 0.184 106 N C 1.993 177.518 175.510 0.025 0.000 1.018 106 N CA 1.421 54.495 53.050 0.040 0.000 0.858 106 N CB -0.315 38.167 38.487 -0.008 0.000 0.989 106 N HN 0.224 nan 8.380 nan 0.000 0.426 107 S N 0.091 115.784 115.700 -0.013 0.000 2.371 107 S HA -0.006 4.464 4.470 -0.001 0.000 0.224 107 S C 1.975 176.526 174.600 -0.081 0.000 1.029 107 S CA 0.735 58.913 58.200 -0.036 0.000 0.978 107 S CB -0.113 63.066 63.200 -0.036 0.000 0.833 107 S HN 0.042 nan 8.310 nan 0.000 0.466 108 V N 0.424 120.243 119.914 -0.157 0.000 2.407 108 V HA 0.063 4.182 4.120 -0.001 0.000 0.245 108 V C 1.741 177.533 176.094 -0.503 0.000 1.041 108 V CA 1.563 63.627 62.300 -0.393 0.000 1.040 108 V CB -0.703 30.730 31.823 -0.651 0.000 0.671 108 V HN 0.546 nan 8.190 nan 0.000 0.455 109 F N -0.258 119.732 119.950 0.065 0.000 2.731 109 F HA 0.516 5.042 4.527 -0.001 0.000 0.298 109 F C 1.898 177.733 175.800 0.057 0.000 1.106 109 F CA 0.820 58.876 58.000 0.094 0.000 1.329 109 F CB 0.468 39.579 39.000 0.184 0.000 1.100 109 F HN 0.245 nan 8.300 nan 0.000 0.592 110 G N 0.246 109.140 108.800 0.158 0.000 2.397 110 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.211 110 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.211 110 G C 0.267 175.220 174.900 0.088 0.000 1.077 110 G CA 0.054 45.211 45.100 0.095 0.000 0.649 110 G HN 0.754 nan 8.290 nan 0.000 0.511 111 S N -1.489 114.289 115.700 0.129 0.000 2.615 111 S HA 0.582 5.052 4.470 -0.001 0.000 0.268 111 S C 0.230 174.915 174.600 0.142 0.000 1.146 111 S CA 0.397 58.654 58.200 0.096 0.000 0.818 111 S CB 0.779 64.008 63.200 0.048 0.000 1.111 111 S HN 1.341 nan 8.310 nan 0.000 0.465 112 F N 1.773 121.677 119.950 -0.077 0.000 2.171 112 F HA 0.049 4.575 4.527 -0.001 0.000 0.300 112 F C 1.678 177.409 175.800 -0.116 0.000 1.090 112 F CA 1.955 59.877 58.000 -0.131 0.000 1.293 112 F CB -0.597 38.251 39.000 -0.253 0.000 1.013 112 F HN 0.690 nan 8.300 nan 0.000 0.486 113 D N 0.422 120.691 120.400 -0.219 0.000 2.144 113 D HA -0.168 4.472 4.640 -0.001 0.000 0.199 113 D C 2.182 178.316 176.300 -0.277 0.000 0.984 113 D CA 1.316 55.108 54.000 -0.345 0.000 0.834 113 D CB -0.260 40.432 40.800 -0.179 0.000 0.955 113 D HN 0.360 nan 8.370 nan 0.000 0.465 114 K N -0.209 120.123 120.400 -0.113 0.000 2.097 114 K HA -0.093 4.226 4.320 -0.001 0.000 0.205 114 K C 2.022 178.573 176.600 -0.081 0.000 1.050 114 K CA 0.384 56.643 56.287 -0.047 0.000 0.938 114 K CB -0.194 32.346 32.500 0.067 0.000 0.718 114 K HN 0.094 nan 8.250 nan 0.000 0.442 115 F N 2.546 122.354 119.950 -0.237 0.000 2.102 115 F HA -0.179 4.347 4.527 -0.001 0.000 0.298 115 F C 1.753 177.310 175.800 -0.405 0.000 1.105 115 F CA 1.547 59.273 58.000 -0.457 0.000 1.239 115 F CB -0.032 38.667 39.000 -0.501 0.000 0.991 115 F HN -0.187 nan 8.300 nan 0.000 0.474 116 K N 0.280 120.151 120.400 -0.880 0.000 2.057 116 K HA -0.187 4.132 4.320 -0.001 0.000 0.207 116 K C 1.981 178.320 176.600 -0.436 0.000 1.049 116 K CA 1.937 57.620 56.287 -1.006 0.000 0.931 116 K CB -0.327 31.333 32.500 -1.401 0.000 0.714 116 K HN 0.458 nan 8.250 nan 0.000 0.440 117 E N 0.817 120.816 120.200 -0.333 0.000 2.077 117 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 117 E C 2.188 178.719 176.600 -0.114 0.000 0.989 117 E CA 1.111 57.414 56.400 -0.162 0.000 0.800 117 E CB -0.009 29.618 29.700 -0.121 0.000 0.746 117 E HN 0.347 nan 8.360 nan 0.000 0.452 118 Q N -0.152 119.558 119.800 -0.150 0.000 2.079 118 Q HA -0.140 4.200 4.340 -0.001 0.000 0.200 118 Q C 2.001 177.942 176.000 -0.098 0.000 0.974 118 Q CA 1.057 56.809 55.803 -0.086 0.000 0.840 118 Q CB -0.149 28.577 28.738 -0.021 0.000 0.898 118 Q HN 0.238 nan 8.270 nan 0.000 0.430 119 F N 1.036 120.758 119.950 -0.380 0.000 2.113 119 F HA -0.161 4.366 4.527 -0.001 0.000 0.297 119 F C 2.173 177.916 175.800 -0.095 0.000 1.103 119 F CA 1.307 59.151 58.000 -0.260 0.000 1.248 119 F CB -0.218 38.553 39.000 -0.382 0.000 0.999 119 F HN 0.002 nan 8.300 nan 0.000 0.475 120 A N 0.209 123.127 122.820 0.163 0.000 1.933 120 A HA -0.078 4.241 4.320 -0.001 0.000 0.218 120 A C 2.354 179.898 177.584 -0.066 0.000 1.175 120 A CA 1.658 53.745 52.037 0.084 0.000 0.628 120 A CB -1.481 17.606 19.000 0.145 0.000 0.814 120 A HN 0.483 nan 8.150 nan 0.000 0.444 121 A N -0.153 122.626 122.820 -0.068 0.000 1.898 121 A HA 0.188 4.508 4.320 -0.001 0.000 0.216 121 A C 2.495 180.014 177.584 -0.108 0.000 1.181 121 A CA 1.978 53.972 52.037 -0.071 0.000 0.620 121 A CB -0.954 18.018 19.000 -0.045 0.000 0.819 121 A HN 1.012 nan 8.150 nan 0.000 0.442 122 A N -0.170 122.553 122.820 -0.162 0.000 1.898 122 A HA 0.197 4.517 4.320 -0.001 0.000 0.216 122 A C 2.494 179.923 177.584 -0.259 0.000 1.181 122 A CA 1.998 53.919 52.037 -0.194 0.000 0.620 122 A CB -0.965 17.891 19.000 -0.241 0.000 0.819 122 A HN 1.008 nan 8.150 nan 0.000 0.442 123 A N -0.238 122.355 122.820 -0.378 0.000 1.898 123 A HA 0.211 4.531 4.320 -0.001 0.000 0.216 123 A C 2.449 179.890 177.584 -0.237 0.000 1.181 123 A CA 1.950 53.760 52.037 -0.378 0.000 0.620 123 A CB -0.882 17.846 19.000 -0.455 0.000 0.819 123 A HN 1.025 nan 8.150 nan 0.000 0.442 124 A N -0.756 121.958 122.820 -0.177 0.000 2.014 124 A HA 0.249 4.569 4.320 -0.001 0.000 0.218 124 A C 2.225 179.764 177.584 -0.075 0.000 1.163 124 A CA 1.497 53.461 52.037 -0.122 0.000 0.652 124 A CB -0.972 17.973 19.000 -0.091 0.000 0.808 124 A HN 0.693 nan 8.150 nan 0.000 0.449 125 G N -0.730 108.027 108.800 -0.072 0.000 2.572 125 G HA2 0.015 3.975 3.960 -0.001 0.000 0.216 125 G HA3 0.015 3.975 3.960 -0.001 0.000 0.216 125 G C 0.938 175.838 174.900 0.001 0.000 1.133 125 G CA 0.196 45.281 45.100 -0.026 0.000 0.791 125 G HN 0.436 nan 8.290 nan 0.000 0.538 126 R N 0.526 120.999 120.500 -0.044 0.000 2.345 126 R HA 0.198 4.538 4.340 -0.001 0.000 0.331 126 R C -1.112 175.188 176.300 -0.000 0.000 1.067 126 R CA -1.405 54.677 56.100 -0.031 0.000 0.962 126 R CB -0.981 29.259 30.300 -0.100 0.000 0.987 126 R HN -0.007 nan 8.270 nan 0.000 0.451 127 F N 5.291 125.186 119.950 -0.092 0.000 2.438 127 F HA 0.480 5.007 4.527 -0.001 0.000 0.356 127 F C 1.173 176.897 175.800 -0.127 0.000 1.099 127 F CA 1.434 59.378 58.000 -0.093 0.000 1.185 127 F CB 0.676 39.633 39.000 -0.071 0.000 1.115 127 F HN 0.891 nan 8.300 nan 0.000 0.526 128 G N 3.289 111.693 108.800 -0.661 0.000 2.527 128 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.227 128 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.227 128 G C -0.859 173.746 174.900 -0.490 0.000 1.291 128 G CA -0.477 44.302 45.100 -0.535 0.000 0.904 128 G HN 0.834 nan 8.290 nan 0.000 0.577 129 S N 0.362 115.692 115.700 -0.617 0.000 2.586 129 S HA 0.814 5.284 4.470 -0.001 0.000 0.274 129 S C 0.731 174.937 174.600 -0.657 0.000 1.281 129 S CA 0.823 58.423 58.200 -0.999 0.000 1.035 129 S CB 1.217 63.253 63.200 -1.940 0.000 0.962 129 S HN 2.263 nan 8.310 nan 0.000 0.512 130 G N 0.542 109.034 108.800 -0.513 0.000 2.323 130 G HA2 0.442 4.401 3.960 -0.001 0.000 0.291 130 G HA3 0.442 4.401 3.960 -0.001 0.000 0.291 130 G C -2.614 172.228 174.900 -0.096 0.000 1.278 130 G CA -0.909 44.176 45.100 -0.026 0.000 0.860 130 G HN 0.547 nan 8.290 nan 0.000 0.504 131 W N -0.190 121.008 121.300 -0.169 0.000 2.936 131 W HA 0.769 5.428 4.660 -0.001 0.000 0.338 131 W C 0.118 176.227 176.519 -0.682 0.000 1.121 131 W CA -0.241 56.778 57.345 -0.543 0.000 1.209 131 W CB 2.457 31.399 29.460 -0.863 0.000 1.420 131 W HN 0.914 nan 8.180 nan 0.000 0.516 132 A N 1.743 124.187 122.820 -0.625 0.000 2.324 132 A HA 0.907 5.227 4.320 -0.001 0.000 0.330 132 A C -1.861 175.385 177.584 -0.564 0.000 1.165 132 A CA -0.498 51.159 52.037 -0.633 0.000 0.813 132 A CB 0.558 18.981 19.000 -0.962 0.000 1.197 132 A HN 0.668 nan 8.150 nan 0.000 0.484 133 W N 0.849 122.174 121.300 0.042 0.000 3.033 133 W HA 0.579 5.238 4.660 -0.001 0.000 0.336 133 W C -0.903 175.890 176.519 0.456 0.000 1.173 133 W CA -0.656 56.873 57.345 0.307 0.000 1.185 133 W CB 1.978 31.547 29.460 0.182 0.000 1.425 133 W HN 0.550 nan 8.180 nan 0.000 0.536 134 L N 4.351 126.066 121.223 0.819 0.000 2.325 134 L HA 0.825 5.165 4.340 -0.001 0.000 0.281 134 L C -0.597 176.560 176.870 0.478 0.000 1.004 134 L CA -0.909 54.327 54.840 0.660 0.000 0.823 134 L CB 0.775 43.221 42.059 0.645 0.000 1.236 134 L HN 0.360 nan 8.230 nan 0.000 0.415 135 V N 2.900 123.037 119.914 0.372 0.000 3.155 135 V HA 0.770 4.890 4.120 -0.001 0.000 0.313 135 V C -1.092 175.136 176.094 0.223 0.000 1.162 135 V CA -0.778 61.665 62.300 0.238 0.000 1.048 135 V CB 2.143 34.042 31.823 0.127 0.000 1.092 135 V HN 0.399 nan 8.190 nan 0.000 0.447 136 V N 2.763 122.777 119.914 0.168 0.000 2.304 136 V HA 0.481 4.600 4.120 -0.001 0.000 0.278 136 V C -0.419 175.734 176.094 0.097 0.000 1.018 136 V CA -0.212 62.188 62.300 0.166 0.000 0.814 136 V CB 0.674 32.604 31.823 0.178 0.000 1.021 136 V HN 0.975 nan 8.190 nan 0.000 0.440 137 N N 4.809 123.564 118.700 0.092 0.000 2.501 137 N HA 0.316 5.056 4.740 -0.001 0.000 0.245 137 N C 0.386 175.924 175.510 0.047 0.000 0.974 137 N CA -0.129 52.955 53.050 0.056 0.000 0.941 137 N CB 0.329 38.850 38.487 0.056 0.000 1.122 137 N HN 0.537 nan 8.380 nan 0.000 0.507 138 N N 3.169 121.887 118.700 0.030 0.000 2.754 138 N HA -0.176 4.564 4.740 -0.001 0.000 0.248 138 N C 0.517 176.044 175.510 0.029 0.000 1.093 138 N CA 1.283 54.346 53.050 0.022 0.000 0.699 138 N CB -1.331 37.167 38.487 0.019 0.000 1.016 138 N HN 0.992 nan 8.380 nan 0.000 0.552 139 G N -1.056 107.767 108.800 0.039 0.000 2.148 139 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.254 139 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.254 139 G C -0.092 174.862 174.900 0.090 0.000 0.981 139 G CA 0.947 46.075 45.100 0.048 0.000 0.670 139 G HN 0.539 nan 8.290 nan 0.000 0.528 140 K N -0.237 120.219 120.400 0.094 0.000 2.316 140 K HA 0.669 4.989 4.320 -0.001 0.000 0.251 140 K C 0.185 176.863 176.600 0.130 0.000 0.934 140 K CA -0.949 55.395 56.287 0.094 0.000 0.802 140 K CB 2.057 34.588 32.500 0.052 0.000 1.171 140 K HN 0.106 nan 8.250 nan 0.000 0.426 141 L N 2.905 124.203 121.223 0.126 0.000 2.331 141 L HA 0.263 4.603 4.340 -0.001 0.000 0.278 141 L C 0.007 177.005 176.870 0.213 0.000 1.106 141 L CA 0.203 55.160 54.840 0.194 0.000 0.824 141 L CB 0.525 42.702 42.059 0.197 0.000 1.142 141 L HN 0.605 nan 8.230 nan 0.000 0.443 142 E N 3.767 124.162 120.200 0.326 0.000 2.390 142 E HA 0.522 4.871 4.350 -0.001 0.000 0.277 142 E C -1.271 175.597 176.600 0.446 0.000 0.939 142 E CA -0.777 55.829 56.400 0.344 0.000 0.769 142 E CB 2.993 32.819 29.700 0.209 0.000 1.251 142 E HN 0.392 nan 8.360 nan 0.000 0.450 143 I N 1.853 122.692 120.570 0.447 0.000 2.377 143 I HA 0.373 4.542 4.170 -0.001 0.000 0.293 143 I C 0.050 176.325 176.117 0.264 0.000 0.987 143 I CA -0.186 61.353 61.300 0.399 0.000 1.185 143 I CB 1.693 39.910 38.000 0.362 0.000 1.341 143 I HN 0.642 nan 8.210 nan 0.000 0.455 144 T N 1.529 116.240 114.554 0.263 0.000 2.778 144 T HA 0.735 5.084 4.350 -0.001 0.000 0.293 144 T C -0.602 174.229 174.700 0.218 0.000 1.144 144 T CA -0.791 61.437 62.100 0.212 0.000 1.010 144 T CB 1.926 70.925 68.868 0.217 0.000 1.325 144 T HN 0.574 nan 8.240 nan 0.000 0.515 145 S N -0.024 115.798 115.700 0.204 0.000 2.541 145 S HA 0.782 5.252 4.470 -0.001 0.000 0.271 145 S C -0.692 174.057 174.600 0.249 0.000 1.133 145 S CA -0.378 57.928 58.200 0.175 0.000 0.876 145 S CB 1.594 64.798 63.200 0.007 0.000 1.105 145 S HN 1.517 nan 8.310 nan 0.000 0.470 146 T N 0.116 114.869 114.554 0.332 0.000 2.907 146 T HA 0.802 5.152 4.350 -0.001 0.000 0.292 146 T C -3.251 171.594 174.700 0.242 0.000 1.043 146 T CA -2.052 60.231 62.100 0.305 0.000 1.003 146 T CB 1.757 70.883 68.868 0.430 0.000 1.084 146 T HN 0.553 nan 8.240 nan 0.000 0.483 147 P HA 0.298 nan 4.420 nan 0.000 0.284 147 P C 0.062 177.477 177.300 0.192 0.000 1.258 147 P CA -0.058 63.110 63.100 0.114 0.000 0.824 147 P CB 0.722 32.462 31.700 0.067 0.000 1.038 148 N N 0.578 119.358 118.700 0.134 0.000 1.347 148 N HA -0.255 4.484 4.740 -0.001 0.000 0.141 148 N C 0.523 176.487 175.510 0.757 0.000 0.677 148 N CA 1.231 54.499 53.050 0.365 0.000 1.016 148 N CB -1.258 37.386 38.487 0.261 0.000 1.268 148 N HN 0.550 nan 8.380 nan 0.000 0.487 149 Q N 1.301 121.402 119.800 0.501 0.000 2.175 149 Q HA 0.249 4.589 4.340 -0.001 0.000 0.225 149 Q C -1.219 174.851 176.000 0.116 0.000 0.837 149 Q CA 0.179 56.159 55.803 0.295 0.000 1.032 149 Q CB 0.105 28.883 28.738 0.065 0.000 1.137 149 Q HN 0.375 nan 8.270 nan 0.000 0.483 150 D N 1.071 121.571 120.400 0.166 0.000 2.423 150 D HA 0.077 4.717 4.640 -0.001 0.000 0.238 150 D C -0.089 176.218 176.300 0.010 0.000 1.142 150 D CA 0.462 54.505 54.000 0.072 0.000 0.884 150 D CB 0.994 41.850 40.800 0.094 0.000 1.199 150 D HN -0.099 nan 8.370 nan 0.000 0.438 151 S N 0.865 116.487 115.700 -0.130 0.000 2.513 151 S HA 0.469 4.939 4.470 -0.001 0.000 0.299 151 S C -2.092 172.277 174.600 -0.384 0.000 1.087 151 S CA -1.712 56.277 58.200 -0.352 0.000 1.012 151 S CB 1.677 64.655 63.200 -0.371 0.000 1.044 151 S HN -0.001 nan 8.310 nan 0.000 0.485 152 P HA 0.031 nan 4.420 nan 0.000 0.222 152 P C 1.217 178.343 177.300 -0.290 0.000 1.147 152 P CA 0.726 63.563 63.100 -0.437 0.000 0.790 152 P CB 0.049 31.393 31.700 -0.593 0.000 0.780 153 L N -1.159 119.874 121.223 -0.316 0.000 2.127 153 L HA -0.164 4.175 4.340 -0.001 0.000 0.211 153 L C 2.018 178.805 176.870 -0.139 0.000 1.089 153 L CA 1.375 56.092 54.840 -0.205 0.000 0.757 153 L CB -0.914 41.022 42.059 -0.205 0.000 0.899 153 L HN -0.013 nan 8.230 nan 0.000 0.434 154 S N -0.670 114.948 115.700 -0.138 0.000 2.515 154 S HA -0.095 4.375 4.470 -0.001 0.000 0.231 154 S C 1.334 175.894 174.600 -0.067 0.000 0.987 154 S CA 0.789 58.937 58.200 -0.087 0.000 0.936 154 S CB -0.134 63.020 63.200 -0.076 0.000 0.766 154 S HN 0.506 nan 8.310 nan 0.000 0.528 155 E N 0.038 120.191 120.200 -0.078 0.000 2.501 155 E HA 0.303 4.652 4.350 -0.001 0.000 0.201 155 E C 0.949 177.522 176.600 -0.046 0.000 1.016 155 E CA 0.095 56.463 56.400 -0.052 0.000 0.920 155 E CB 0.596 30.266 29.700 -0.049 0.000 1.023 155 E HN 0.418 nan 8.360 nan 0.000 0.474 156 G N 2.221 110.987 108.800 -0.057 0.000 2.132 156 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.228 156 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.228 156 G C -0.051 174.823 174.900 -0.044 0.000 1.000 156 G CA 0.127 45.201 45.100 -0.044 0.000 0.693 156 G HN 0.132 nan 8.290 nan 0.000 0.515 157 K N -0.085 120.274 120.400 -0.069 0.000 2.221 157 K HA 0.683 5.002 4.320 -0.001 0.000 0.243 157 K C -0.484 176.062 176.600 -0.090 0.000 0.968 157 K CA -0.581 55.670 56.287 -0.061 0.000 0.846 157 K CB 1.626 34.085 32.500 -0.068 0.000 1.141 157 K HN 0.043 nan 8.250 nan 0.000 0.434 158 T N 3.534 118.060 114.554 -0.048 0.000 2.809 158 T HA 0.294 4.644 4.350 -0.001 0.000 0.296 158 T C -2.622 172.066 174.700 -0.020 0.000 1.015 158 T CA -1.707 60.364 62.100 -0.049 0.000 0.954 158 T CB 1.269 70.133 68.868 -0.006 0.000 0.950 158 T HN 0.230 nan 8.240 nan 0.000 0.450 159 P HA 0.300 nan 4.420 nan 0.000 0.276 159 P C 0.619 178.000 177.300 0.134 0.000 1.230 159 P CA -0.425 62.678 63.100 0.005 0.000 0.776 159 P CB 0.511 32.071 31.700 -0.232 0.000 0.888 160 I N 0.172 120.887 120.570 0.241 0.000 4.288 160 I HA 0.447 4.616 4.170 -0.001 0.000 0.331 160 I C -0.320 175.953 176.117 0.260 0.000 1.322 160 I CA 0.068 61.508 61.300 0.232 0.000 1.149 160 I CB 0.495 38.644 38.000 0.250 0.000 1.112 160 I HN 0.077 nan 8.210 nan 0.000 0.403 161 L N 1.520 122.965 121.223 0.370 0.000 2.526 161 L HA 0.903 5.242 4.340 -0.001 0.000 0.263 161 L C -0.901 176.309 176.870 0.567 0.000 0.943 161 L CA -0.215 54.849 54.840 0.373 0.000 0.859 161 L CB 1.988 44.221 42.059 0.290 0.000 1.313 161 L HN 0.157 nan 8.230 nan 0.000 0.406 162 G N 3.355 112.448 108.800 0.489 0.000 2.667 162 G HA2 0.633 4.593 3.960 -0.001 0.000 0.298 162 G HA3 0.633 4.593 3.960 -0.001 0.000 0.298 162 G C -2.547 172.471 174.900 0.197 0.000 1.377 162 G CA -0.604 44.647 45.100 0.253 0.000 0.964 162 G HN 0.716 nan 8.290 nan 0.000 0.493 163 L N 1.151 122.278 121.223 -0.159 0.000 2.406 163 L HA 0.588 4.928 4.340 -0.001 0.000 0.272 163 L C -1.015 175.305 176.870 -0.917 0.000 0.980 163 L CA -0.867 53.621 54.840 -0.588 0.000 0.831 163 L CB 2.006 43.601 42.059 -0.773 0.000 1.253 163 L HN 0.477 nan 8.230 nan 0.000 0.406 164 D N 3.323 122.815 120.400 -1.512 0.000 2.339 164 D HA 0.220 4.860 4.640 -0.001 0.000 0.256 164 D C 0.556 176.361 176.300 -0.825 0.000 1.214 164 D CA 0.181 52.998 54.000 -1.971 0.000 0.877 164 D CB 1.183 40.714 40.800 -2.115 0.000 1.111 164 D HN 0.407 nan 8.370 nan 0.000 0.478 165 V N 1.551 121.073 119.914 -0.653 0.000 3.085 165 V HA 0.399 4.519 4.120 -0.001 0.000 0.345 165 V C 0.076 176.090 176.094 -0.134 0.000 1.397 165 V CA -1.035 61.137 62.300 -0.214 0.000 1.165 165 V CB -1.090 30.597 31.823 -0.228 0.000 1.153 165 V HN 0.269 nan 8.190 nan 0.000 0.495 166 W N 1.452 122.389 121.300 -0.604 0.000 2.170 166 W HA 0.383 5.043 4.660 -0.001 0.000 0.336 166 W C 1.578 177.648 176.519 -0.748 0.000 1.283 166 W CA 0.007 56.955 57.345 -0.661 0.000 1.224 166 W CB 0.585 29.443 29.460 -1.003 0.000 1.132 166 W HN 0.253 nan 8.180 nan 0.000 0.571 167 E N 0.367 120.252 120.200 -0.525 0.000 2.204 167 E HA -0.277 4.072 4.350 -0.001 0.000 0.195 167 E C 1.947 178.120 176.600 -0.711 0.000 0.990 167 E CA 1.555 57.449 56.400 -0.843 0.000 0.821 167 E CB -0.258 29.084 29.700 -0.597 0.000 0.750 167 E HN 0.633 nan 8.360 nan 0.000 0.477 168 H N -0.632 118.206 119.070 -0.387 0.000 2.518 168 H HA 0.095 4.651 4.556 -0.000 0.000 0.289 168 H C 1.778 176.812 175.328 -0.491 0.000 1.051 168 H CA 0.801 56.603 56.048 -0.410 0.000 1.280 168 H CB -0.013 29.390 29.762 -0.599 0.000 1.380 168 H HN 0.119 nan 8.280 nan 0.000 0.566 169 A N 0.889 123.435 122.820 -0.457 0.000 2.119 169 A HA -0.047 4.272 4.320 -0.001 0.000 0.216 169 A C 1.356 178.796 177.584 -0.241 0.000 1.152 169 A CA 0.851 52.717 52.037 -0.286 0.000 0.708 169 A CB -0.533 18.343 19.000 -0.206 0.000 0.805 169 A HN 0.771 nan 8.150 nan 0.000 0.460 170 Y N -7.507 112.555 120.300 -0.397 0.000 2.710 170 Y HA 0.365 4.914 4.550 -0.000 0.000 0.278 170 Y C 1.290 177.156 175.900 -0.056 0.000 1.014 170 Y CA -0.742 57.136 58.100 -0.371 0.000 1.227 170 Y CB -0.344 37.469 38.460 -1.077 0.000 1.408 170 Y HN -0.003 nan 8.280 nan 0.000 0.580 171 Y N 1.684 121.754 120.300 -0.383 0.000 2.274 171 Y HA -0.108 4.442 4.550 -0.001 0.000 0.290 171 Y C 1.997 177.866 175.900 -0.051 0.000 1.145 171 Y CA 1.954 59.933 58.100 -0.201 0.000 1.203 171 Y CB -0.064 38.226 38.460 -0.284 0.000 0.984 171 Y HN 0.244 nan 8.280 nan 0.000 0.533 172 L N -0.337 120.907 121.223 0.035 0.000 2.083 172 L HA -0.239 4.100 4.340 -0.001 0.000 0.209 172 L C 2.250 179.072 176.870 -0.080 0.000 1.083 172 L CA 1.659 56.500 54.840 0.001 0.000 0.752 172 L CB -0.415 41.662 42.059 0.030 0.000 0.899 172 L HN 0.311 nan 8.230 nan 0.000 0.433 173 N N -1.351 117.287 118.700 -0.104 0.000 2.368 173 N HA -0.053 4.687 4.740 -0.001 0.000 0.178 173 N C 1.185 176.396 175.510 -0.498 0.000 1.076 173 N CA 0.486 53.355 53.050 -0.303 0.000 0.889 173 N CB 0.697 38.959 38.487 -0.376 0.000 1.040 173 N HN 0.263 nan 8.380 nan 0.000 0.463 174 Y N 0.487 120.761 120.300 -0.044 0.000 2.432 174 Y HA 0.242 4.791 4.550 -0.000 0.000 0.252 174 Y C 0.925 176.725 175.900 -0.167 0.000 1.097 174 Y CA -0.356 57.721 58.100 -0.039 0.000 1.250 174 Y CB 0.507 39.002 38.460 0.058 0.000 1.245 174 Y HN -0.161 nan 8.280 nan 0.000 0.522 175 Q N 0.529 120.123 119.800 -0.343 0.000 1.802 175 Q HA -0.361 3.979 4.340 -0.001 0.000 0.387 175 Q C 1.364 177.069 176.000 -0.492 0.000 0.822 175 Q CA 1.978 57.144 55.803 -1.061 0.000 0.840 175 Q CB -1.326 27.036 28.738 -0.626 0.000 3.553 175 Q HN 0.541 nan 8.270 nan 0.000 0.735 176 N N 0.954 119.557 118.700 -0.162 0.000 2.512 176 N HA -0.124 4.616 4.740 -0.001 0.000 0.183 176 N C -0.002 175.576 175.510 0.113 0.000 1.073 176 N CA 0.987 54.118 53.050 0.135 0.000 0.911 176 N CB -0.119 38.435 38.487 0.111 0.000 0.964 176 N HN 0.353 nan 8.380 nan 0.000 0.447 177 R N 1.497 122.041 120.500 0.072 0.000 4.860 177 R HA 0.136 4.476 4.340 -0.001 0.000 0.191 177 R C 1.415 177.656 176.300 -0.098 0.000 1.936 177 R CA -0.210 55.910 56.100 0.034 0.000 1.609 177 R CB -0.106 30.251 30.300 0.096 0.000 1.392 177 R HN 0.278 nan 8.270 nan 0.000 0.844 178 R N 1.455 121.818 120.500 -0.229 0.000 2.117 178 R HA -0.127 4.212 4.340 -0.001 0.000 0.243 178 R C -0.861 175.233 176.300 -0.343 0.000 1.143 178 R CA 1.462 57.214 56.100 -0.579 0.000 0.968 178 R CB -0.532 29.448 30.300 -0.533 0.000 0.863 178 R HN 0.223 nan 8.270 nan 0.000 0.444 179 P HA -0.112 nan 4.420 nan 0.000 0.216 179 P C 0.288 177.510 177.300 -0.130 0.000 1.150 179 P CA 1.310 64.331 63.100 -0.132 0.000 0.837 179 P CB -0.028 31.633 31.700 -0.065 0.000 0.786 180 D N -2.149 118.180 120.400 -0.118 0.000 2.224 180 D HA -0.162 4.477 4.640 -0.001 0.000 0.205 180 D C 1.770 177.868 176.300 -0.337 0.000 0.965 180 D CA 0.942 54.893 54.000 -0.082 0.000 0.852 180 D CB -0.684 40.176 40.800 0.101 0.000 0.947 180 D HN 0.237 nan 8.370 nan 0.000 0.494 181 Y N 1.500 121.301 120.300 -0.833 0.000 2.184 181 Y HA -0.067 4.483 4.550 -0.000 0.000 0.290 181 Y C 2.074 177.654 175.900 -0.533 0.000 1.129 181 Y CA 0.996 58.408 58.100 -1.146 0.000 1.144 181 Y CB -0.480 37.325 38.460 -1.092 0.000 0.995 181 Y HN -0.145 nan 8.280 nan 0.000 0.513 182 I N -0.533 119.699 120.570 -0.563 0.000 2.208 182 I HA -0.320 3.850 4.170 -0.001 0.000 0.245 182 I C 2.797 178.714 176.117 -0.335 0.000 1.097 182 I CA 1.726 62.711 61.300 -0.525 0.000 1.363 182 I CB -0.670 37.160 38.000 -0.284 0.000 1.051 182 I HN 0.272 nan 8.210 nan 0.000 0.413 183 S N 0.571 116.198 115.700 -0.122 0.000 2.368 183 S HA -0.175 4.295 4.470 -0.001 0.000 0.225 183 S C 2.216 176.855 174.600 0.065 0.000 1.030 183 S CA 1.433 59.694 58.200 0.103 0.000 0.999 183 S CB -0.211 63.049 63.200 0.101 0.000 0.844 183 S HN 0.476 nan 8.310 nan 0.000 0.459 184 A N 0.559 123.361 122.820 -0.030 0.000 1.972 184 A HA 0.013 4.333 4.320 -0.001 0.000 0.219 184 A C 1.912 179.450 177.584 -0.077 0.000 1.169 184 A CA 1.467 53.541 52.037 0.060 0.000 0.635 184 A CB -1.024 18.115 19.000 0.231 0.000 0.810 184 A HN 0.682 nan 8.150 nan 0.000 0.446 185 F N -0.255 119.421 119.950 -0.457 0.000 2.120 185 F HA -0.228 4.299 4.527 -0.001 0.000 0.300 185 F C 1.823 177.325 175.800 -0.495 0.000 1.095 185 F CA 1.492 59.145 58.000 -0.580 0.000 1.249 185 F CB -0.740 37.721 39.000 -0.899 0.000 0.995 185 F HN 0.433 nan 8.300 nan 0.000 0.480 186 W N 0.798 121.928 121.300 -0.283 0.000 2.364 186 W HA -0.215 4.445 4.660 0.000 0.000 0.281 186 W C 2.014 178.379 176.519 -0.257 0.000 1.219 186 W CA 0.816 57.995 57.345 -0.277 0.000 1.220 186 W CB -0.720 28.714 29.460 -0.045 0.000 1.127 186 W HN -0.006 nan 8.180 nan 0.000 0.556 187 N N 0.195 118.794 118.700 -0.169 0.000 2.494 187 N HA -0.077 4.663 4.740 -0.001 0.000 0.182 187 N C 1.424 176.699 175.510 -0.392 0.000 1.076 187 N CA 1.609 54.462 53.050 -0.329 0.000 0.908 187 N CB -0.070 37.960 38.487 -0.761 0.000 0.967 187 N HN 0.280 nan 8.380 nan 0.000 0.449 188 V N -3.295 116.376 119.914 -0.405 0.000 3.432 188 V HA 0.289 4.409 4.120 -0.001 0.000 0.298 188 V C 0.627 176.477 176.094 -0.407 0.000 1.464 188 V CA -0.323 61.782 62.300 -0.325 0.000 1.046 188 V CB -0.035 31.657 31.823 -0.217 0.000 0.887 188 V HN -0.261 nan 8.190 nan 0.000 0.441 189 V N 2.797 122.359 119.914 -0.587 0.000 2.585 189 V HA 0.081 4.201 4.120 -0.001 0.000 0.296 189 V C 0.672 176.395 176.094 -0.619 0.000 1.035 189 V CA 0.489 62.316 62.300 -0.788 0.000 1.084 189 V CB 0.532 31.635 31.823 -1.200 0.000 0.953 189 V HN 0.721 nan 8.190 nan 0.000 0.483 190 N N 3.668 122.079 118.700 -0.481 0.000 2.719 190 N HA 0.133 4.873 4.740 -0.001 0.000 0.243 190 N C 0.529 175.886 175.510 -0.255 0.000 1.104 190 N CA -0.464 52.433 53.050 -0.255 0.000 0.981 190 N CB 0.246 38.662 38.487 -0.118 0.000 1.290 190 N HN 0.746 nan 8.380 nan 0.000 0.513 191 W N 1.587 122.854 121.300 -0.054 0.000 2.525 191 W HA -0.065 4.595 4.660 0.000 0.000 0.259 191 W C 1.467 177.962 176.519 -0.039 0.000 1.253 191 W CA -0.212 57.095 57.345 -0.063 0.000 1.262 191 W CB 0.296 29.683 29.460 -0.123 0.000 1.122 191 W HN 0.532 nan 8.180 nan 0.000 0.607 192 D N -0.059 120.430 120.400 0.149 0.000 2.183 192 D HA -0.160 4.480 4.640 -0.001 0.000 0.203 192 D C 1.877 178.232 176.300 0.092 0.000 0.969 192 D CA 1.313 55.376 54.000 0.105 0.000 0.842 192 D CB -0.205 40.636 40.800 0.069 0.000 0.957 192 D HN 0.158 nan 8.370 nan 0.000 0.484 193 E N 0.495 120.733 120.200 0.064 0.000 2.107 193 E HA -0.077 4.273 4.350 -0.001 0.000 0.191 193 E C 2.010 178.661 176.600 0.086 0.000 0.982 193 E CA 0.479 56.916 56.400 0.061 0.000 0.809 193 E CB -0.117 29.606 29.700 0.038 0.000 0.756 193 E HN -0.013 nan 8.360 nan 0.000 0.459 194 V N 0.958 120.924 119.914 0.087 0.000 2.343 194 V HA -0.248 3.872 4.120 -0.001 0.000 0.247 194 V C 2.397 178.614 176.094 0.204 0.000 1.051 194 V CA 1.821 64.207 62.300 0.143 0.000 1.036 194 V CB -1.019 30.906 31.823 0.169 0.000 0.654 194 V HN 0.430 nan 8.190 nan 0.000 0.451 195 A N -0.070 122.872 122.820 0.203 0.000 1.933 195 A HA -0.251 4.069 4.320 -0.001 0.000 0.218 195 A C 2.426 180.126 177.584 0.194 0.000 1.175 195 A CA 2.026 54.186 52.037 0.205 0.000 0.628 195 A CB -0.559 18.530 19.000 0.149 0.000 0.814 195 A HN 0.485 nan 8.150 nan 0.000 0.444 196 R N -0.327 120.254 120.500 0.136 0.000 2.075 196 R HA -0.037 4.303 4.340 -0.001 0.000 0.232 196 R C 1.940 178.299 176.300 0.099 0.000 1.126 196 R CA 1.425 57.583 56.100 0.098 0.000 0.963 196 R CB -0.361 29.984 30.300 0.074 0.000 0.858 196 R HN 0.536 nan 8.270 nan 0.000 0.435 197 L N -0.392 120.905 121.223 0.123 0.000 2.093 197 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 197 L C 2.409 179.365 176.870 0.143 0.000 1.085 197 L CA 1.148 56.058 54.840 0.117 0.000 0.755 197 L CB -0.659 41.477 42.059 0.128 0.000 0.904 197 L HN 0.270 nan 8.230 nan 0.000 0.435 198 Y N 1.297 121.637 120.300 0.067 0.000 2.145 198 Y HA -0.295 4.254 4.550 -0.001 0.000 0.286 198 Y C 2.963 178.889 175.900 0.044 0.000 1.145 198 Y CA 1.447 59.585 58.100 0.064 0.000 1.148 198 Y CB -0.482 38.022 38.460 0.073 0.000 0.981 198 Y HN 0.254 nan 8.280 nan 0.000 0.507 199 S N -0.383 115.269 115.700 -0.079 0.000 2.400 199 S HA -0.227 4.243 4.470 -0.001 0.000 0.232 199 S C 1.697 176.205 174.600 -0.153 0.000 1.025 199 S CA 1.639 59.733 58.200 -0.177 0.000 0.993 199 S CB -0.599 62.584 63.200 -0.028 0.000 0.808 199 S HN 0.705 nan 8.310 nan 0.000 0.478 200 E N 0.932 121.086 120.200 -0.075 0.000 2.299 200 E HA 0.116 4.465 4.350 -0.001 0.000 0.193 200 E C 1.465 178.027 176.600 -0.064 0.000 0.998 200 E CA 0.616 56.985 56.400 -0.052 0.000 0.851 200 E CB -0.064 29.629 29.700 -0.012 0.000 0.795 200 E HN 0.741 nan 8.360 nan 0.000 0.492 201 R N 0.000 120.451 120.500 -0.082 0.000 2.786 201 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 201 R CA 0.000 56.064 56.100 -0.060 0.000 0.921 201 R CB 0.000 30.305 30.300 0.009 0.000 0.687 201 R HN 0.000 nan 8.270 nan 0.000 0.535