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 1y67_1_C DATA FIRST_RESID 2 DATA SEQUENCE AYTLPQLPYA YDALEPHIDA RTMEIHHTKH HQTYVDNANK ALEGTEFADL DATA SEQUENCE PVEQLIQQLD RVPADKKGAL RNNAGGHANH SMFWQIMGXX XXXXXXNQPS DATA SEQUENCE GELLDAINSA FGSFDAFKQK FEDAAKTRFG SGWAWLVVKD GKLDVVSTAN DATA SEQUENCE QDNPLMGEAI AGVSGTPILG VDVWEHAYYL NYQNRRPDYL AAFWNVVNWD DATA SEQUENCE EVSKRYAAAK LV 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 0.000 177.543 177.584 -0.068 0.000 1.274 2 A CA 0.000 51.921 52.037 -0.193 0.000 0.836 2 A CB 0.000 18.731 19.000 -0.448 0.000 0.831 3 Y N 1.510 121.814 120.300 0.007 0.000 2.468 3 Y HA 0.673 5.223 4.550 -0.000 0.000 0.342 3 Y C 0.573 176.431 175.900 -0.070 0.000 1.021 3 Y CA -0.670 57.417 58.100 -0.022 0.000 1.079 3 Y CB 1.631 39.988 38.460 -0.172 0.000 1.226 3 Y HN 0.501 nan 8.280 nan 0.000 0.460 4 T N -0.564 114.072 114.554 0.138 0.000 2.907 4 T HA 0.554 4.903 4.350 -0.000 0.000 0.292 4 T C -1.050 173.653 174.700 0.005 0.000 1.043 4 T CA -0.950 61.175 62.100 0.042 0.000 1.003 4 T CB 1.604 70.508 68.868 0.059 0.000 1.084 4 T HN 0.462 nan 8.240 nan 0.000 0.483 5 L N 4.079 125.259 121.223 -0.071 0.000 2.477 5 L HA 0.375 4.715 4.340 -0.000 0.000 0.272 5 L C -1.954 174.939 176.870 0.038 0.000 1.157 5 L CA -1.208 53.552 54.840 -0.134 0.000 0.889 5 L CB -0.102 41.808 42.059 -0.249 0.000 1.158 5 L HN 0.543 nan 8.230 nan 0.000 0.473 6 P HA 0.099 nan 4.420 nan 0.000 0.275 6 P C -1.301 176.123 177.300 0.206 0.000 1.228 6 P CA -0.409 62.816 63.100 0.207 0.000 0.786 6 P CB 0.514 32.396 31.700 0.303 0.000 0.927 7 Q N 0.956 120.802 119.800 0.076 0.000 2.352 7 Q HA 0.219 4.558 4.340 -0.000 0.000 0.260 7 Q C -0.056 175.819 176.000 -0.208 0.000 0.976 7 Q CA -0.687 55.088 55.803 -0.048 0.000 0.881 7 Q CB 0.120 28.814 28.738 -0.072 0.000 1.235 7 Q HN 0.294 nan 8.270 nan 0.000 0.419 8 L N 3.978 124.896 121.223 -0.509 0.000 2.483 8 L HA 0.036 4.376 4.340 -0.000 0.000 0.275 8 L C -1.446 175.055 176.870 -0.614 0.000 1.220 8 L CA -1.118 53.286 54.840 -0.726 0.000 0.833 8 L CB 0.088 41.545 42.059 -1.003 0.000 1.102 8 L HN 0.611 nan 8.230 nan 0.000 0.490 9 P HA 0.041 nan 4.420 nan 0.000 0.245 9 P C -1.559 175.523 177.300 -0.362 0.000 1.212 9 P CA 0.624 63.448 63.100 -0.459 0.000 0.774 9 P CB 0.033 31.576 31.700 -0.262 0.000 0.999 10 Y N -3.855 116.365 120.300 -0.133 0.000 2.725 10 Y HA 0.726 5.276 4.550 -0.000 0.000 0.333 10 Y C -0.362 175.410 175.900 -0.212 0.000 1.242 10 Y CA -2.863 55.162 58.100 -0.126 0.000 1.059 10 Y CB 0.032 38.447 38.460 -0.075 0.000 1.306 10 Y HN -0.210 nan 8.280 nan 0.000 0.454 11 A N 0.159 123.016 122.820 0.062 0.000 2.346 11 A HA 0.314 4.634 4.320 -0.000 0.000 0.252 11 A C -0.005 177.590 177.584 0.017 0.000 1.089 11 A CA -0.248 51.744 52.037 -0.074 0.000 0.797 11 A CB -0.270 18.719 19.000 -0.019 0.000 1.047 11 A HN 0.810 nan 8.150 nan 0.000 0.494 12 Y N 0.324 120.656 120.300 0.053 0.000 2.315 12 Y HA -0.161 4.389 4.550 -0.000 0.000 0.288 12 Y C 1.876 177.817 175.900 0.068 0.000 1.154 12 Y CA 1.985 60.118 58.100 0.054 0.000 1.229 12 Y CB -0.218 38.260 38.460 0.030 0.000 0.980 12 Y HN 0.770 nan 8.280 nan 0.000 0.540 13 D N -1.266 119.244 120.400 0.183 0.000 2.340 13 D HA 0.146 4.786 4.640 -0.000 0.000 0.217 13 D C 1.672 178.004 176.300 0.054 0.000 1.081 13 D CA 0.634 54.699 54.000 0.108 0.000 0.842 13 D CB -0.434 40.414 40.800 0.081 0.000 0.934 13 D HN 0.162 nan 8.370 nan 0.000 0.511 14 A N 0.395 123.240 122.820 0.041 0.000 2.067 14 A HA 0.065 4.385 4.320 -0.000 0.000 0.219 14 A C 1.975 179.502 177.584 -0.095 0.000 1.158 14 A CA 0.544 52.560 52.037 -0.036 0.000 0.661 14 A CB -0.441 18.527 19.000 -0.053 0.000 0.801 14 A HN 0.354 nan 8.150 nan 0.000 0.452 15 L N -0.131 121.049 121.223 -0.072 0.000 2.667 15 L HA 0.156 4.496 4.340 -0.000 0.000 0.232 15 L C -0.036 176.860 176.870 0.043 0.000 1.138 15 L CA -0.396 54.430 54.840 -0.024 0.000 0.921 15 L CB -0.115 41.924 42.059 -0.034 0.000 1.180 15 L HN 0.214 nan 8.230 nan 0.000 0.487 16 E N 2.293 122.488 120.200 -0.008 0.000 2.398 16 E HA 0.044 4.393 4.350 -0.000 0.000 0.263 16 E C -1.470 174.990 176.600 -0.234 0.000 1.046 16 E CA -1.007 55.352 56.400 -0.069 0.000 0.908 16 E CB 0.890 30.569 29.700 -0.034 0.000 0.963 16 E HN 0.030 nan 8.360 nan 0.000 0.431 17 P HA 0.048 nan 4.420 nan 0.000 0.257 17 P C 0.557 177.765 177.300 -0.153 0.000 1.281 17 P CA 0.410 63.369 63.100 -0.235 0.000 0.826 17 P CB 0.258 31.843 31.700 -0.193 0.000 1.237 18 H N 0.515 119.666 119.070 0.136 0.000 2.357 18 H HA 0.122 4.678 4.556 -0.000 0.000 0.301 18 H C 1.009 176.547 175.328 0.350 0.000 1.082 18 H CA 0.884 57.071 56.048 0.232 0.000 1.342 18 H CB 0.072 29.922 29.762 0.147 0.000 1.389 18 H HN 0.226 nan 8.280 nan 0.000 0.511 19 I N 3.034 123.814 120.570 0.351 0.000 2.499 19 I HA 0.060 4.230 4.170 -0.000 0.000 0.288 19 I C -0.414 175.832 176.117 0.216 0.000 1.048 19 I CA -1.028 60.489 61.300 0.361 0.000 1.062 19 I CB 2.400 40.656 38.000 0.427 0.000 1.238 19 I HN 0.057 nan 8.210 nan 0.000 0.426 20 D N 5.632 126.134 120.400 0.171 0.000 2.372 20 D HA 0.096 4.736 4.640 -0.000 0.000 0.243 20 D C 0.975 177.351 176.300 0.126 0.000 1.121 20 D CA -0.366 53.694 54.000 0.100 0.000 0.898 20 D CB 1.915 42.744 40.800 0.048 0.000 1.202 20 D HN 0.611 nan 8.370 nan 0.000 0.428 21 A N 2.664 125.543 122.820 0.099 0.000 1.940 21 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 21 A C 2.258 179.878 177.584 0.060 0.000 1.176 21 A CA 1.618 53.726 52.037 0.117 0.000 0.631 21 A CB -0.588 18.477 19.000 0.108 0.000 0.814 21 A HN 0.726 nan 8.150 nan 0.000 0.446 22 R N -0.942 119.581 120.500 0.039 0.000 2.073 22 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 22 R C 2.190 178.505 176.300 0.026 0.000 1.134 22 R CA 2.019 58.122 56.100 0.005 0.000 0.952 22 R CB -0.613 29.694 30.300 0.011 0.000 0.850 22 R HN 0.472 nan 8.270 nan 0.000 0.433 23 T N 1.361 115.970 114.554 0.091 0.000 2.708 23 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 23 T C 1.855 176.706 174.700 0.250 0.000 1.037 23 T CA 1.510 63.708 62.100 0.164 0.000 1.146 23 T CB -0.075 68.910 68.868 0.195 0.000 0.865 23 T HN 0.159 nan 8.240 nan 0.000 0.435 24 M N 1.020 120.766 119.600 0.243 0.000 2.082 24 M HA -0.113 4.367 4.480 -0.000 0.000 0.258 24 M C 2.320 178.635 176.300 0.025 0.000 1.069 24 M CA 1.597 57.058 55.300 0.269 0.000 1.102 24 M CB -1.155 31.634 32.600 0.315 0.000 1.336 24 M HN 0.390 nan 8.290 nan 0.000 0.404 25 E N 0.544 120.534 120.200 -0.349 0.000 2.031 25 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 25 E C 2.027 178.484 176.600 -0.238 0.000 0.994 25 E CA 1.291 57.206 56.400 -0.808 0.000 0.800 25 E CB -0.050 29.152 29.700 -0.831 0.000 0.752 25 E HN 0.481 nan 8.360 nan 0.000 0.447 26 I N 0.032 120.568 120.570 -0.056 0.000 2.179 26 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 26 I C 2.551 178.805 176.117 0.227 0.000 1.088 26 I CA 1.526 62.850 61.300 0.040 0.000 1.357 26 I CB -0.491 37.547 38.000 0.062 0.000 1.051 26 I HN 0.305 nan 8.210 nan 0.000 0.409 27 H N -0.410 118.817 119.070 0.261 0.000 2.352 27 H HA -0.264 4.292 4.556 -0.000 0.000 0.299 27 H C 2.446 178.085 175.328 0.518 0.000 1.097 27 H CA 1.897 58.215 56.048 0.451 0.000 1.311 27 H CB 0.098 30.246 29.762 0.643 0.000 1.377 27 H HN 0.392 nan 8.280 nan 0.000 0.504 28 H N -0.615 118.657 119.070 0.336 0.000 2.294 28 H HA -0.088 4.468 4.556 -0.000 0.000 0.306 28 H C 2.267 177.683 175.328 0.148 0.000 1.065 28 H CA 1.801 57.968 56.048 0.197 0.000 1.343 28 H CB 0.063 29.746 29.762 -0.133 0.000 1.396 28 H HN 0.497 nan 8.280 nan 0.000 0.506 29 T N -1.409 113.110 114.554 -0.059 0.000 3.055 29 T HA 0.037 4.387 4.350 -0.000 0.000 0.265 29 T C 1.545 176.157 174.700 -0.146 0.000 1.111 29 T CA 0.358 62.359 62.100 -0.166 0.000 1.118 29 T CB 0.266 69.075 68.868 -0.098 0.000 0.909 29 T HN 0.152 nan 8.240 nan 0.000 0.501 30 K N 0.215 120.539 120.400 -0.126 0.000 2.267 30 K HA 0.239 4.559 4.320 -0.000 0.000 0.213 30 K C 2.326 178.736 176.600 -0.317 0.000 1.060 30 K CA 0.600 56.742 56.287 -0.243 0.000 0.935 30 K CB -0.652 31.652 32.500 -0.327 0.000 1.096 30 K HN 0.369 nan 8.250 nan 0.000 0.468 31 H N 0.666 119.629 119.070 -0.178 0.000 2.276 31 H HA -0.078 4.478 4.556 -0.000 0.000 0.301 31 H C 2.221 177.316 175.328 -0.389 0.000 1.073 31 H CA 1.718 57.544 56.048 -0.369 0.000 1.311 31 H CB -0.292 29.232 29.762 -0.397 0.000 1.379 31 H HN 0.423 nan 8.280 nan 0.000 0.494 32 H N 0.436 119.468 119.070 -0.063 0.000 2.353 32 H HA -0.164 4.392 4.556 -0.000 0.000 0.300 32 H C 2.502 177.819 175.328 -0.019 0.000 1.090 32 H CA 1.196 57.257 56.048 0.022 0.000 1.327 32 H CB 0.424 30.391 29.762 0.341 0.000 1.383 32 H HN 0.176 nan 8.280 nan 0.000 0.508 33 Q N 0.273 120.037 119.800 -0.061 0.000 2.112 33 Q HA -0.130 4.210 4.340 -0.000 0.000 0.206 33 Q C 2.210 178.137 176.000 -0.121 0.000 0.987 33 Q CA 2.427 58.141 55.803 -0.149 0.000 0.858 33 Q CB -0.392 28.239 28.738 -0.177 0.000 0.905 33 Q HN 0.373 nan 8.270 nan 0.000 0.420 34 T N -0.170 114.264 114.554 -0.199 0.000 2.746 34 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 34 T C 1.116 175.744 174.700 -0.120 0.000 1.039 34 T CA 1.450 63.418 62.100 -0.220 0.000 1.142 34 T CB -0.408 68.248 68.868 -0.354 0.000 0.866 34 T HN 0.336 nan 8.240 nan 0.000 0.444 35 Y N 1.114 121.439 120.300 0.043 0.000 2.181 35 Y HA -0.069 4.481 4.550 -0.000 0.000 0.288 35 Y C 2.577 178.528 175.900 0.085 0.000 1.146 35 Y CA -0.261 57.892 58.100 0.088 0.000 1.164 35 Y CB -1.302 37.236 38.460 0.131 0.000 0.982 35 Y HN 0.013 nan 8.280 nan 0.000 0.515 36 V N 0.313 120.327 119.914 0.167 0.000 2.255 36 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 36 V C 1.962 178.085 176.094 0.048 0.000 1.051 36 V CA 2.234 64.533 62.300 -0.001 0.000 1.018 36 V CB -0.612 31.115 31.823 -0.159 0.000 0.641 36 V HN 0.310 nan 8.190 nan 0.000 0.445 37 D N 0.135 120.543 120.400 0.015 0.000 2.097 37 D HA -0.130 4.510 4.640 -0.000 0.000 0.195 37 D C 2.065 178.386 176.300 0.034 0.000 0.989 37 D CA 1.227 55.230 54.000 0.004 0.000 0.827 37 D CB -0.450 40.335 40.800 -0.026 0.000 0.966 37 D HN 0.367 nan 8.370 nan 0.000 0.456 38 N N 0.470 119.209 118.700 0.065 0.000 2.216 38 N HA -0.027 4.713 4.740 -0.000 0.000 0.183 38 N C 1.690 177.265 175.510 0.108 0.000 1.017 38 N CA 1.006 54.107 53.050 0.084 0.000 0.861 38 N CB -0.289 38.263 38.487 0.109 0.000 0.986 38 N HN 0.107 nan 8.380 nan 0.000 0.428 39 A N 1.578 124.495 122.820 0.162 0.000 1.877 39 A HA -0.143 4.176 4.320 -0.000 0.000 0.216 39 A C 2.058 179.697 177.584 0.090 0.000 1.186 39 A CA 1.371 53.529 52.037 0.201 0.000 0.620 39 A CB -0.536 18.704 19.000 0.400 0.000 0.822 39 A HN 0.208 nan 8.150 nan 0.000 0.443 40 N N -0.154 118.573 118.700 0.044 0.000 2.104 40 N HA -0.179 4.560 4.740 -0.000 0.000 0.190 40 N C 1.679 177.169 175.510 -0.033 0.000 1.024 40 N CA 1.772 54.787 53.050 -0.058 0.000 0.853 40 N CB -0.366 38.094 38.487 -0.044 0.000 1.008 40 N HN 0.670 nan 8.380 nan 0.000 0.424 41 K N 0.673 121.074 120.400 0.001 0.000 2.057 41 K HA 0.000 4.320 4.320 -0.000 0.000 0.207 41 K C 1.867 178.473 176.600 0.011 0.000 1.049 41 K CA 1.293 57.583 56.287 0.005 0.000 0.931 41 K CB -0.113 32.395 32.500 0.014 0.000 0.714 41 K HN 0.126 nan 8.250 nan 0.000 0.440 42 A N 0.633 123.468 122.820 0.025 0.000 1.969 42 A HA -0.057 4.262 4.320 -0.000 0.000 0.218 42 A C 1.965 179.561 177.584 0.020 0.000 1.169 42 A CA 1.053 53.107 52.037 0.029 0.000 0.635 42 A CB -0.408 18.621 19.000 0.048 0.000 0.810 42 A HN 0.323 nan 8.150 nan 0.000 0.445 43 L N -0.215 121.008 121.223 -0.000 0.000 2.395 43 L HA 0.007 4.346 4.340 -0.000 0.000 0.218 43 L C 0.403 177.272 176.870 -0.002 0.000 1.130 43 L CA -0.014 54.821 54.840 -0.007 0.000 0.826 43 L CB -0.249 41.755 42.059 -0.091 0.000 0.941 43 L HN 0.395 nan 8.230 nan 0.000 0.451 44 E N 0.168 120.361 120.200 -0.010 0.000 2.415 44 E HA 0.120 4.469 4.350 -0.000 0.000 0.263 44 E C 1.073 177.680 176.600 0.012 0.000 0.995 44 E CA 0.653 57.049 56.400 -0.006 0.000 0.915 44 E CB 0.469 30.164 29.700 -0.008 0.000 0.951 44 E HN 0.320 nan 8.360 nan 0.000 0.449 45 G N 2.924 111.732 108.800 0.012 0.000 2.225 45 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.254 45 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.254 45 G C 0.566 175.490 174.900 0.040 0.000 0.988 45 G CA 0.498 45.610 45.100 0.021 0.000 0.625 45 G HN 0.680 nan 8.290 nan 0.000 0.527 46 T N -1.173 113.420 114.554 0.065 0.000 2.874 46 T HA 0.575 4.925 4.350 -0.000 0.000 0.281 46 T C 1.094 175.841 174.700 0.080 0.000 0.994 46 T CA 0.479 62.659 62.100 0.133 0.000 1.015 46 T CB 1.560 70.571 68.868 0.239 0.000 1.028 46 T HN 0.669 nan 8.240 nan 0.000 0.523 47 E N -0.108 120.110 120.200 0.031 0.000 2.403 47 E HA 0.159 4.509 4.350 -0.000 0.000 0.188 47 E C -0.132 176.250 176.600 -0.363 0.000 1.056 47 E CA -0.099 56.178 56.400 -0.205 0.000 0.892 47 E CB -0.398 29.110 29.700 -0.321 0.000 1.049 47 E HN 0.687 nan 8.360 nan 0.000 0.465 48 F N 0.033 119.979 119.950 -0.008 0.000 2.682 48 F HA 0.435 4.961 4.527 -0.000 0.000 0.308 48 F C 2.094 177.881 175.800 -0.021 0.000 1.093 48 F CA -0.112 57.888 58.000 0.000 0.000 1.244 48 F CB 0.681 39.690 39.000 0.015 0.000 1.052 48 F HN 0.162 nan 8.300 nan 0.000 0.573 49 A N 0.536 123.398 122.820 0.071 0.000 2.019 49 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 49 A C 1.869 179.430 177.584 -0.038 0.000 1.164 49 A CA 2.059 54.074 52.037 -0.037 0.000 0.644 49 A CB -0.585 18.379 19.000 -0.059 0.000 0.805 49 A HN 0.408 nan 8.150 nan 0.000 0.449 50 D N -0.722 119.683 120.400 0.009 0.000 2.340 50 D HA 0.095 4.734 4.640 -0.000 0.000 0.220 50 D C 0.547 176.896 176.300 0.080 0.000 1.039 50 D CA -0.071 53.947 54.000 0.029 0.000 0.866 50 D CB -0.457 40.347 40.800 0.006 0.000 0.913 50 D HN 0.398 nan 8.370 nan 0.000 0.523 51 L N 1.064 122.361 121.223 0.124 0.000 2.397 51 L HA 0.266 4.605 4.340 -0.000 0.000 0.271 51 L C -1.972 175.036 176.870 0.230 0.000 1.148 51 L CA -1.787 53.152 54.840 0.165 0.000 0.825 51 L CB 0.517 42.702 42.059 0.210 0.000 1.117 51 L HN -0.250 nan 8.230 nan 0.000 0.456 52 P HA -0.073 nan 4.420 nan 0.000 0.266 52 P C 0.693 178.092 177.300 0.164 0.000 1.195 52 P CA -0.013 63.185 63.100 0.165 0.000 0.768 52 P CB 0.812 32.564 31.700 0.087 0.000 0.838 53 V N 2.997 122.971 119.914 0.101 0.000 2.469 53 V HA -0.274 3.845 4.120 -0.000 0.000 0.251 53 V C 1.565 177.636 176.094 -0.038 0.000 1.064 53 V CA 2.145 64.435 62.300 -0.017 0.000 1.066 53 V CB -0.797 30.773 31.823 -0.422 0.000 0.667 53 V HN 0.516 nan 8.190 nan 0.000 0.461 54 E N -0.410 119.752 120.200 -0.063 0.000 2.268 54 E HA -0.176 4.173 4.350 -0.000 0.000 0.195 54 E C 2.215 178.798 176.600 -0.029 0.000 0.995 54 E CA 1.103 57.459 56.400 -0.073 0.000 0.836 54 E CB -0.160 29.494 29.700 -0.077 0.000 0.763 54 E HN 0.722 nan 8.360 nan 0.000 0.491 55 Q N -0.290 119.521 119.800 0.020 0.000 2.123 55 Q HA 0.003 4.342 4.340 -0.000 0.000 0.196 55 Q C 2.135 178.176 176.000 0.068 0.000 0.958 55 Q CA 0.482 56.312 55.803 0.045 0.000 0.841 55 Q CB -0.098 28.682 28.738 0.070 0.000 0.915 55 Q HN 0.218 nan 8.270 nan 0.000 0.455 56 L N 1.877 123.164 121.223 0.106 0.000 2.013 56 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 56 L C 2.172 179.052 176.870 0.016 0.000 1.073 56 L CA 1.679 56.584 54.840 0.107 0.000 0.753 56 L CB -0.487 41.689 42.059 0.195 0.000 0.890 56 L HN 0.351 nan 8.230 nan 0.000 0.432 57 I N -3.107 117.461 120.570 -0.004 0.000 2.916 57 I HA -0.199 3.971 4.170 -0.000 0.000 0.267 57 I C 1.791 177.873 176.117 -0.058 0.000 1.263 57 I CA 1.092 62.364 61.300 -0.046 0.000 1.471 57 I CB -0.629 37.324 38.000 -0.079 0.000 1.089 57 I HN 0.402 nan 8.210 nan 0.000 0.468 58 Q N 0.858 120.634 119.800 -0.040 0.000 2.425 58 Q HA 0.075 4.415 4.340 -0.000 0.000 0.204 58 Q C 0.732 176.719 176.000 -0.023 0.000 0.933 58 Q CA 0.428 56.210 55.803 -0.035 0.000 0.939 58 Q CB 0.259 28.983 28.738 -0.022 0.000 1.044 58 Q HN 0.685 nan 8.270 nan 0.000 0.513 59 Q N -0.096 119.685 119.800 -0.032 0.000 2.129 59 Q HA 0.214 4.554 4.340 -0.000 0.000 0.274 59 Q C 0.829 176.741 176.000 -0.147 0.000 0.854 59 Q CA -0.138 55.638 55.803 -0.044 0.000 1.123 59 Q CB 0.737 29.497 28.738 0.037 0.000 1.226 59 Q HN 0.287 nan 8.270 nan 0.000 0.454 60 L N 0.907 122.060 121.223 -0.117 0.000 2.376 60 L HA -0.155 4.184 4.340 -0.000 0.000 0.219 60 L C 1.577 178.376 176.870 -0.118 0.000 1.133 60 L CA 0.928 55.686 54.840 -0.136 0.000 0.816 60 L CB -0.129 41.880 42.059 -0.083 0.000 0.933 60 L HN 0.402 nan 8.230 nan 0.000 0.449 61 D N -0.322 120.030 120.400 -0.080 0.000 2.317 61 D HA -0.154 4.486 4.640 -0.000 0.000 0.211 61 D C 1.863 178.136 176.300 -0.046 0.000 0.966 61 D CA 0.688 54.659 54.000 -0.049 0.000 0.876 61 D CB -0.109 40.678 40.800 -0.022 0.000 0.927 61 D HN 0.291 nan 8.370 nan 0.000 0.519 62 R N 0.540 120.993 120.500 -0.079 0.000 2.290 62 R HA 0.164 4.504 4.340 -0.000 0.000 0.197 62 R C 0.838 177.074 176.300 -0.107 0.000 0.913 62 R CA 0.028 56.126 56.100 -0.003 0.000 1.040 62 R CB 0.648 31.045 30.300 0.162 0.000 0.992 62 R HN 0.201 nan 8.270 nan 0.000 0.500 63 V N 0.169 119.848 119.914 -0.393 0.000 3.003 63 V HA 0.328 4.448 4.120 -0.000 0.000 0.305 63 V C -2.332 173.700 176.094 -0.104 0.000 1.078 63 V CA -2.439 59.603 62.300 -0.430 0.000 1.083 63 V CB 0.430 31.937 31.823 -0.527 0.000 1.039 63 V HN -0.104 nan 8.190 nan 0.000 0.481 64 P HA 0.187 nan 4.420 nan 0.000 0.265 64 P C 0.651 177.947 177.300 -0.007 0.000 1.187 64 P CA 0.651 63.761 63.100 0.017 0.000 0.766 64 P CB 0.721 32.445 31.700 0.040 0.000 0.820 65 A N 3.734 126.556 122.820 0.002 0.000 1.933 65 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 65 A C 1.699 179.284 177.584 0.003 0.000 1.175 65 A CA 1.826 53.862 52.037 -0.001 0.000 0.628 65 A CB -1.005 17.998 19.000 0.005 0.000 0.814 65 A HN 0.683 nan 8.150 nan 0.000 0.444 66 D N -0.965 119.441 120.400 0.009 0.000 2.371 66 D HA -0.107 4.533 4.640 -0.000 0.000 0.221 66 D C 1.011 177.319 176.300 0.014 0.000 0.986 66 D CA 0.757 54.765 54.000 0.013 0.000 0.899 66 D CB -0.107 40.703 40.800 0.016 0.000 0.902 66 D HN 0.287 nan 8.370 nan 0.000 0.530 67 K N 0.474 120.878 120.400 0.007 0.000 2.360 67 K HA 0.072 4.391 4.320 -0.000 0.000 0.196 67 K C 1.852 178.451 176.600 -0.002 0.000 1.049 67 K CA -0.137 56.154 56.287 0.006 0.000 1.049 67 K CB 0.577 33.079 32.500 0.003 0.000 0.881 67 K HN 0.180 nan 8.250 nan 0.000 0.542 68 K N 1.214 121.607 120.400 -0.012 0.000 2.026 68 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 68 K C 1.977 178.578 176.600 0.003 0.000 1.048 68 K CA 1.691 57.965 56.287 -0.021 0.000 0.929 68 K CB -0.261 32.224 32.500 -0.025 0.000 0.713 68 K HN 0.143 nan 8.250 nan 0.000 0.439 69 G N 0.482 109.293 108.800 0.018 0.000 2.459 69 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 69 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 69 G C 1.592 176.524 174.900 0.053 0.000 1.183 69 G CA 1.059 46.180 45.100 0.036 0.000 0.776 69 G HN 0.458 nan 8.290 nan 0.000 0.552 70 A N 0.274 123.127 122.820 0.054 0.000 1.933 70 A HA 0.123 4.442 4.320 -0.000 0.000 0.218 70 A C 2.457 180.089 177.584 0.081 0.000 1.175 70 A CA 1.281 53.363 52.037 0.075 0.000 0.628 70 A CB -0.343 18.697 19.000 0.067 0.000 0.814 70 A HN 0.368 nan 8.150 nan 0.000 0.444 71 L N -1.232 120.024 121.223 0.055 0.000 2.072 71 L HA -0.126 4.213 4.340 -0.000 0.000 0.205 71 L C 2.755 179.652 176.870 0.045 0.000 1.079 71 L CA 1.504 56.378 54.840 0.057 0.000 0.752 71 L CB -0.461 41.607 42.059 0.016 0.000 0.906 71 L HN 0.489 nan 8.230 nan 0.000 0.436 72 R N 0.495 121.010 120.500 0.026 0.000 2.094 72 R HA -0.205 4.135 4.340 -0.000 0.000 0.239 72 R C 2.074 178.392 176.300 0.030 0.000 1.137 72 R CA 2.142 58.252 56.100 0.018 0.000 0.943 72 R CB -0.141 30.172 30.300 0.021 0.000 0.850 72 R HN 0.370 nan 8.270 nan 0.000 0.433 73 N N 0.335 119.073 118.700 0.063 0.000 2.135 73 N HA -0.098 4.642 4.740 -0.000 0.000 0.186 73 N C 1.273 176.799 175.510 0.026 0.000 1.027 73 N CA 1.377 54.477 53.050 0.083 0.000 0.849 73 N CB -0.362 38.217 38.487 0.153 0.000 1.002 73 N HN 0.368 nan 8.380 nan 0.000 0.425 74 N N 0.592 119.352 118.700 0.100 0.000 2.368 74 N HA 0.082 4.822 4.740 -0.000 0.000 0.178 74 N C 1.625 177.218 175.510 0.137 0.000 1.021 74 N CA 0.729 53.880 53.050 0.168 0.000 0.875 74 N CB -0.106 38.533 38.487 0.253 0.000 1.020 74 N HN 0.131 nan 8.380 nan 0.000 0.433 75 A N 1.217 124.122 122.820 0.141 0.000 1.930 75 A HA 0.034 4.353 4.320 -0.000 0.000 0.217 75 A C 2.325 179.910 177.584 0.002 0.000 1.175 75 A CA 1.831 53.953 52.037 0.142 0.000 0.627 75 A CB -1.153 17.956 19.000 0.182 0.000 0.815 75 A HN 0.338 nan 8.150 nan 0.000 0.443 76 G N -0.275 108.495 108.800 -0.050 0.000 2.459 76 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.217 76 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.217 76 G C 1.584 176.351 174.900 -0.222 0.000 1.183 76 G CA 1.324 46.343 45.100 -0.135 0.000 0.776 76 G HN 0.712 nan 8.290 nan 0.000 0.552 77 G N 0.025 108.628 108.800 -0.328 0.000 2.476 77 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.218 77 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.218 77 G C 1.651 176.489 174.900 -0.103 0.000 1.164 77 G CA 1.568 46.309 45.100 -0.598 0.000 0.768 77 G HN 0.568 nan 8.290 nan 0.000 0.560 78 H N 1.304 120.334 119.070 -0.066 0.000 2.321 78 H HA 0.152 4.708 4.556 -0.000 0.000 0.300 78 H C 2.671 177.961 175.328 -0.062 0.000 1.087 78 H CA 1.808 57.897 56.048 0.068 0.000 1.319 78 H CB -0.531 29.240 29.762 0.015 0.000 1.379 78 H HN 0.272 nan 8.280 nan 0.000 0.501 79 A N 0.677 123.336 122.820 -0.268 0.000 1.902 79 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 79 A C 2.288 179.677 177.584 -0.326 0.000 1.181 79 A CA 1.729 53.564 52.037 -0.338 0.000 0.623 79 A CB -0.453 18.384 19.000 -0.271 0.000 0.818 79 A HN 0.543 nan 8.150 nan 0.000 0.443 80 N N -0.322 118.138 118.700 -0.401 0.000 2.058 80 N HA -0.138 4.602 4.740 -0.000 0.000 0.191 80 N C 1.560 176.690 175.510 -0.632 0.000 1.037 80 N CA 1.929 54.564 53.050 -0.692 0.000 0.848 80 N CB -0.801 36.926 38.487 -1.267 0.000 1.021 80 N HN 0.714 nan 8.380 nan 0.000 0.422 81 H N 0.204 118.971 119.070 -0.507 0.000 2.387 81 H HA 0.117 4.673 4.556 -0.000 0.000 0.299 81 H C 2.194 177.105 175.328 -0.695 0.000 1.090 81 H CA 1.423 57.057 56.048 -0.691 0.000 1.332 81 H CB -0.216 28.984 29.762 -0.936 0.000 1.386 81 H HN 0.107 nan 8.280 nan 0.000 0.516 82 S N 0.235 115.810 115.700 -0.210 0.000 2.359 82 S HA -0.254 4.216 4.470 -0.000 0.000 0.224 82 S C 2.171 176.779 174.600 0.012 0.000 1.035 82 S CA 1.584 59.824 58.200 0.067 0.000 1.018 82 S CB -0.280 62.895 63.200 -0.042 0.000 0.876 82 S HN 0.423 nan 8.310 nan 0.000 0.448 83 M N 0.105 119.667 119.600 -0.063 0.000 2.099 83 M HA -0.111 4.369 4.480 -0.000 0.000 0.262 83 M C 1.934 178.291 176.300 0.095 0.000 1.067 83 M CA 1.583 56.898 55.300 0.026 0.000 1.124 83 M CB -0.285 32.338 32.600 0.039 0.000 1.353 83 M HN 0.306 nan 8.290 nan 0.000 0.410 84 F N 0.494 120.342 119.950 -0.169 0.000 2.063 84 F HA -0.264 4.262 4.527 -0.000 0.000 0.298 84 F C 1.490 177.309 175.800 0.031 0.000 1.109 84 F CA 1.981 59.910 58.000 -0.118 0.000 1.212 84 F CB -1.040 37.768 39.000 -0.320 0.000 0.973 84 F HN 0.310 nan 8.300 nan 0.000 0.480 85 W N 0.206 121.599 121.300 0.155 0.000 2.342 85 W HA -0.198 4.461 4.660 -0.000 0.000 0.297 85 W C 2.465 179.021 176.519 0.062 0.000 1.213 85 W CA 0.864 58.248 57.345 0.065 0.000 1.251 85 W CB -0.800 28.695 29.460 0.059 0.000 1.136 85 W HN 0.079 nan 8.180 nan 0.000 0.526 86 Q N 0.057 120.003 119.800 0.244 0.000 2.245 86 Q HA -0.110 4.230 4.340 -0.000 0.000 0.201 86 Q C 1.851 177.917 176.000 0.109 0.000 0.955 86 Q CA 1.125 57.023 55.803 0.158 0.000 0.870 86 Q CB -0.251 28.559 28.738 0.120 0.000 0.945 86 Q HN 0.493 nan 8.270 nan 0.000 0.461 87 I N -3.277 117.338 120.570 0.074 0.000 3.793 87 I HA 0.151 4.321 4.170 -0.000 0.000 0.315 87 I C 0.382 176.424 176.117 -0.125 0.000 1.275 87 I CA 0.427 61.720 61.300 -0.013 0.000 1.214 87 I CB -0.009 38.008 38.000 0.029 0.000 1.018 87 I HN -0.095 nan 8.210 nan 0.000 0.439 88 M N 0.674 120.237 119.600 -0.061 0.000 2.598 88 M HA 0.788 5.267 4.480 -0.000 0.000 0.317 88 M C 0.265 176.531 176.300 -0.057 0.000 1.201 88 M CA -0.438 54.769 55.300 -0.155 0.000 0.971 88 M CB 2.023 34.513 32.600 -0.184 0.000 1.657 88 M HN 0.238 nan 8.290 nan 0.000 0.470 99 Q N 1.932 121.591 119.800 -0.236 0.000 2.462 99 Q HA 0.648 4.988 4.340 -0.000 0.000 0.285 99 Q C -2.729 172.629 176.000 -1.070 0.000 1.035 99 Q CA -1.717 53.481 55.803 -1.008 0.000 0.799 99 Q CB 2.356 30.481 28.738 -1.022 0.000 1.452 99 Q HN 0.304 nan 8.270 nan 0.000 0.404 100 P HA 0.138 nan 4.420 nan 0.000 0.274 100 P C -0.819 176.155 177.300 -0.543 0.000 1.256 100 P CA -0.185 62.405 63.100 -0.849 0.000 0.795 100 P CB 1.131 32.262 31.700 -0.948 0.000 1.038 101 S N -2.125 113.401 115.700 -0.290 0.000 2.732 101 S HA 0.761 5.231 4.470 -0.000 0.000 0.293 101 S C 0.449 174.970 174.600 -0.131 0.000 1.159 101 S CA -0.005 58.072 58.200 -0.205 0.000 0.847 101 S CB 0.991 64.108 63.200 -0.139 0.000 1.169 101 S HN 0.903 nan 8.310 nan 0.000 0.501 102 G N 1.817 110.561 108.800 -0.094 0.000 2.550 102 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.277 102 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.277 102 G C 0.675 175.553 174.900 -0.037 0.000 1.190 102 G CA 0.936 46.008 45.100 -0.047 0.000 0.971 102 G HN 1.364 nan 8.290 nan 0.000 0.559 103 E N -0.022 120.189 120.200 0.017 0.000 2.106 103 E HA 0.005 4.355 4.350 -0.000 0.000 0.192 103 E C 2.595 179.211 176.600 0.027 0.000 0.984 103 E CA 1.648 58.089 56.400 0.068 0.000 0.806 103 E CB -0.123 29.667 29.700 0.151 0.000 0.750 103 E HN 0.645 nan 8.360 nan 0.000 0.458 104 L N 0.798 121.999 121.223 -0.036 0.000 2.056 104 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 104 L C 2.279 178.973 176.870 -0.293 0.000 1.078 104 L CA 1.327 56.003 54.840 -0.273 0.000 0.749 104 L CB -0.512 41.449 42.059 -0.164 0.000 0.901 104 L HN 0.293 nan 8.230 nan 0.000 0.433 105 L N -0.318 120.759 121.223 -0.243 0.000 2.017 105 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 105 L C 2.050 178.822 176.870 -0.164 0.000 1.073 105 L CA 1.938 56.621 54.840 -0.262 0.000 0.745 105 L CB -1.007 40.887 42.059 -0.275 0.000 0.894 105 L HN 0.311 nan 8.230 nan 0.000 0.432 106 D N 0.039 120.370 120.400 -0.115 0.000 2.123 106 D HA -0.192 4.448 4.640 -0.000 0.000 0.196 106 D C 2.183 178.442 176.300 -0.069 0.000 0.992 106 D CA 1.638 55.597 54.000 -0.068 0.000 0.833 106 D CB -0.297 40.483 40.800 -0.033 0.000 0.954 106 D HN 0.521 nan 8.370 nan 0.000 0.455 107 A N 0.456 123.213 122.820 -0.106 0.000 1.930 107 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 107 A C 2.371 179.877 177.584 -0.130 0.000 1.175 107 A CA 0.687 52.649 52.037 -0.126 0.000 0.627 107 A CB -0.593 18.260 19.000 -0.245 0.000 0.815 107 A HN 0.185 nan 8.150 nan 0.000 0.443 108 I N 0.012 120.505 120.570 -0.127 0.000 2.252 108 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 108 I C 2.070 178.255 176.117 0.113 0.000 1.102 108 I CA 0.992 62.315 61.300 0.039 0.000 1.385 108 I CB -0.381 37.568 38.000 -0.085 0.000 1.064 108 I HN 0.285 nan 8.210 nan 0.000 0.414 109 N N 0.216 118.928 118.700 0.020 0.000 2.120 109 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 109 N C 2.007 177.523 175.510 0.009 0.000 1.024 109 N CA 1.492 54.560 53.050 0.030 0.000 0.852 109 N CB -0.441 38.042 38.487 -0.006 0.000 1.003 109 N HN 0.179 nan 8.380 nan 0.000 0.424 110 S N 0.187 115.868 115.700 -0.032 0.000 2.356 110 S HA -0.018 4.452 4.470 -0.000 0.000 0.223 110 S C 1.913 176.447 174.600 -0.110 0.000 1.032 110 S CA 1.356 59.523 58.200 -0.055 0.000 1.005 110 S CB -0.229 62.939 63.200 -0.053 0.000 0.867 110 S HN 0.425 nan 8.310 nan 0.000 0.449 111 A N -0.430 122.261 122.820 -0.216 0.000 1.897 111 A HA 0.205 4.525 4.320 -0.000 0.000 0.215 111 A C 1.466 178.709 177.584 -0.569 0.000 1.181 111 A CA 1.113 52.846 52.037 -0.507 0.000 0.620 111 A CB -0.450 18.029 19.000 -0.869 0.000 0.821 111 A HN 0.612 nan 8.150 nan 0.000 0.443 112 F N -2.297 117.686 119.950 0.056 0.000 2.728 112 F HA 0.417 4.944 4.527 -0.000 0.000 0.314 112 F C 1.839 177.673 175.800 0.056 0.000 1.094 112 F CA 0.308 58.360 58.000 0.086 0.000 1.217 112 F CB 0.587 39.687 39.000 0.167 0.000 1.056 112 F HN 0.383 nan 8.300 nan 0.000 0.577 113 G N 0.591 109.487 108.800 0.160 0.000 2.454 113 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.225 113 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.225 113 G C 0.340 175.295 174.900 0.092 0.000 1.138 113 G CA 0.244 45.403 45.100 0.098 0.000 0.667 113 G HN 0.819 nan 8.290 nan 0.000 0.512 114 S N -1.441 114.339 115.700 0.133 0.000 2.587 114 S HA 0.625 5.095 4.470 -0.000 0.000 0.269 114 S C 0.268 174.958 174.600 0.150 0.000 1.154 114 S CA 0.376 58.638 58.200 0.104 0.000 0.824 114 S CB 1.056 64.286 63.200 0.051 0.000 1.118 114 S HN 1.282 nan 8.310 nan 0.000 0.462 115 F N 1.763 121.680 119.950 -0.055 0.000 2.134 115 F HA 0.018 4.545 4.527 -0.000 0.000 0.299 115 F C 1.662 177.396 175.800 -0.110 0.000 1.097 115 F CA 2.044 59.984 58.000 -0.100 0.000 1.264 115 F CB -0.542 38.323 39.000 -0.226 0.000 1.001 115 F HN 0.692 nan 8.300 nan 0.000 0.479 116 D N 0.402 120.652 120.400 -0.249 0.000 2.144 116 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 116 D C 2.396 178.515 176.300 -0.301 0.000 0.984 116 D CA 1.454 55.234 54.000 -0.367 0.000 0.834 116 D CB -0.625 40.059 40.800 -0.194 0.000 0.955 116 D HN 0.386 nan 8.370 nan 0.000 0.465 117 A N 0.636 123.373 122.820 -0.138 0.000 1.873 117 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 117 A C 2.101 179.611 177.584 -0.123 0.000 1.186 117 A CA 1.090 53.085 52.037 -0.070 0.000 0.616 117 A CB -1.029 18.003 19.000 0.052 0.000 0.823 117 A HN 0.271 nan 8.150 nan 0.000 0.442 118 F N 1.109 120.893 119.950 -0.276 0.000 2.065 118 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 118 F C 2.069 177.614 175.800 -0.426 0.000 1.112 118 F CA 2.341 60.001 58.000 -0.567 0.000 1.212 118 F CB -0.378 38.265 39.000 -0.594 0.000 0.975 118 F HN 0.122 nan 8.300 nan 0.000 0.476 119 K N -0.088 119.699 120.400 -1.022 0.000 2.074 119 K HA -0.287 4.033 4.320 -0.000 0.000 0.209 119 K C 2.274 178.599 176.600 -0.458 0.000 1.048 119 K CA 1.949 57.569 56.287 -1.112 0.000 0.926 119 K CB -0.484 31.153 32.500 -1.438 0.000 0.713 119 K HN 0.526 nan 8.250 nan 0.000 0.444 120 Q N 0.956 120.540 119.800 -0.360 0.000 2.084 120 Q HA -0.150 4.189 4.340 -0.000 0.000 0.202 120 Q C 1.858 177.780 176.000 -0.130 0.000 0.978 120 Q CA 1.322 57.019 55.803 -0.176 0.000 0.844 120 Q CB 0.240 28.895 28.738 -0.139 0.000 0.898 120 Q HN 0.136 nan 8.270 nan 0.000 0.426 121 K N -0.151 120.146 120.400 -0.172 0.000 2.057 121 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 121 K C 1.925 178.469 176.600 -0.092 0.000 1.049 121 K CA 1.021 57.248 56.287 -0.099 0.000 0.931 121 K CB -0.386 32.078 32.500 -0.061 0.000 0.714 121 K HN 0.229 nan 8.250 nan 0.000 0.440 122 F N 2.653 122.384 119.950 -0.365 0.000 2.102 122 F HA -0.160 4.366 4.527 -0.000 0.000 0.298 122 F C 2.183 177.903 175.800 -0.133 0.000 1.105 122 F CA 1.518 59.369 58.000 -0.248 0.000 1.239 122 F CB 0.018 38.779 39.000 -0.397 0.000 0.991 122 F HN 0.066 nan 8.300 nan 0.000 0.474 123 E N -0.288 119.970 120.200 0.096 0.000 2.110 123 E HA -0.277 4.073 4.350 -0.000 0.000 0.193 123 E C 2.014 178.540 176.600 -0.123 0.000 0.988 123 E CA 1.339 57.731 56.400 -0.012 0.000 0.804 123 E CB -0.438 29.319 29.700 0.095 0.000 0.745 123 E HN 0.541 nan 8.360 nan 0.000 0.458 124 D N 0.487 120.829 120.400 -0.096 0.000 2.097 124 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 124 D C 1.996 178.225 176.300 -0.117 0.000 0.989 124 D CA 1.322 55.269 54.000 -0.088 0.000 0.827 124 D CB 0.107 40.875 40.800 -0.054 0.000 0.966 124 D HN 0.101 nan 8.370 nan 0.000 0.456 125 A N 1.151 123.880 122.820 -0.151 0.000 1.908 125 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 125 A C 2.443 179.880 177.584 -0.245 0.000 1.181 125 A CA 2.494 54.428 52.037 -0.171 0.000 0.627 125 A CB -0.840 18.049 19.000 -0.185 0.000 0.818 125 A HN 0.375 nan 8.150 nan 0.000 0.445 126 A N -0.596 122.001 122.820 -0.372 0.000 1.930 126 A HA -0.112 4.207 4.320 -0.000 0.000 0.217 126 A C 2.119 179.547 177.584 -0.260 0.000 1.175 126 A CA 1.698 53.498 52.037 -0.394 0.000 0.627 126 A CB -0.346 18.333 19.000 -0.534 0.000 0.815 126 A HN 0.538 nan 8.150 nan 0.000 0.443 127 K N -0.563 119.718 120.400 -0.199 0.000 2.103 127 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 127 K C 1.910 178.462 176.600 -0.081 0.000 1.052 127 K CA 1.628 57.833 56.287 -0.137 0.000 0.945 127 K CB -0.214 32.222 32.500 -0.106 0.000 0.722 127 K HN 0.691 nan 8.250 nan 0.000 0.443 128 T N -1.002 113.510 114.554 -0.070 0.000 3.113 128 T HA 0.032 4.382 4.350 -0.000 0.000 0.256 128 T C 0.869 175.573 174.700 0.006 0.000 1.131 128 T CA -0.161 61.928 62.100 -0.019 0.000 1.074 128 T CB -0.012 68.843 68.868 -0.022 0.000 0.944 128 T HN -0.121 nan 8.240 nan 0.000 0.516 129 R N 1.719 122.193 120.500 -0.043 0.000 2.345 129 R HA 0.299 4.639 4.340 -0.000 0.000 0.331 129 R C -1.057 175.239 176.300 -0.006 0.000 1.067 129 R CA -1.883 54.197 56.100 -0.034 0.000 0.962 129 R CB -1.595 28.640 30.300 -0.108 0.000 0.987 129 R HN 0.358 nan 8.270 nan 0.000 0.451 130 F N 5.153 125.045 119.950 -0.098 0.000 2.420 130 F HA 0.486 5.013 4.527 -0.000 0.000 0.352 130 F C 1.183 176.905 175.800 -0.130 0.000 1.108 130 F CA 1.381 59.322 58.000 -0.098 0.000 1.162 130 F CB 0.725 39.681 39.000 -0.074 0.000 1.118 130 F HN 0.871 nan 8.300 nan 0.000 0.510 131 G N 3.294 111.694 108.800 -0.666 0.000 2.499 131 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.232 131 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.232 131 G C -0.776 173.831 174.900 -0.488 0.000 1.251 131 G CA -0.432 44.344 45.100 -0.539 0.000 0.917 131 G HN 0.815 nan 8.290 nan 0.000 0.580 132 S N 0.566 115.904 115.700 -0.603 0.000 2.586 132 S HA 0.790 5.260 4.470 -0.000 0.000 0.274 132 S C 0.752 174.969 174.600 -0.637 0.000 1.281 132 S CA 0.909 58.523 58.200 -0.976 0.000 1.035 132 S CB 1.146 63.225 63.200 -1.867 0.000 0.962 132 S HN 2.235 nan 8.310 nan 0.000 0.512 133 G N 0.779 109.274 108.800 -0.508 0.000 2.336 133 G HA2 0.434 4.393 3.960 -0.000 0.000 0.286 133 G HA3 0.434 4.393 3.960 -0.000 0.000 0.286 133 G C -2.593 172.236 174.900 -0.119 0.000 1.269 133 G CA -0.866 44.228 45.100 -0.011 0.000 0.873 133 G HN 0.555 nan 8.290 nan 0.000 0.494 134 W N -0.231 120.966 121.300 -0.172 0.000 3.033 134 W HA 0.772 5.432 4.660 -0.000 0.000 0.336 134 W C 0.061 176.186 176.519 -0.657 0.000 1.173 134 W CA -0.117 56.907 57.345 -0.535 0.000 1.185 134 W CB 2.450 31.433 29.460 -0.794 0.000 1.425 134 W HN 0.944 nan 8.180 nan 0.000 0.536 135 A N 1.514 123.944 122.820 -0.650 0.000 2.337 135 A HA 0.926 5.245 4.320 -0.000 0.000 0.329 135 A C -1.988 175.217 177.584 -0.631 0.000 1.146 135 A CA -0.567 51.081 52.037 -0.649 0.000 0.800 135 A CB 0.687 19.162 19.000 -0.875 0.000 1.220 135 A HN 0.649 nan 8.150 nan 0.000 0.472 136 W N 0.814 122.143 121.300 0.048 0.000 2.936 136 W HA 0.567 5.226 4.660 -0.001 0.000 0.338 136 W C -0.813 176.013 176.519 0.511 0.000 1.121 136 W CA -0.631 56.912 57.345 0.330 0.000 1.209 136 W CB 1.898 31.478 29.460 0.199 0.000 1.420 136 W HN 0.528 nan 8.180 nan 0.000 0.516 137 L N 4.796 126.547 121.223 0.880 0.000 2.265 137 L HA 0.726 5.066 4.340 -0.000 0.000 0.289 137 L C -0.372 176.792 176.870 0.490 0.000 1.033 137 L CA -0.841 54.412 54.840 0.688 0.000 0.814 137 L CB 0.317 42.750 42.059 0.623 0.000 1.203 137 L HN 0.316 nan 8.230 nan 0.000 0.423 138 V N 3.395 123.548 119.914 0.398 0.000 2.919 138 V HA 0.753 4.872 4.120 -0.000 0.000 0.316 138 V C -0.558 175.675 176.094 0.231 0.000 1.077 138 V CA -0.794 61.659 62.300 0.256 0.000 0.977 138 V CB 1.898 33.817 31.823 0.159 0.000 1.039 138 V HN 0.394 nan 8.190 nan 0.000 0.441 139 V N 2.795 122.818 119.914 0.182 0.000 2.370 139 V HA 0.659 4.778 4.120 -0.000 0.000 0.283 139 V C -0.110 176.045 176.094 0.101 0.000 1.023 139 V CA -0.315 62.088 62.300 0.171 0.000 0.857 139 V CB 1.087 33.026 31.823 0.192 0.000 0.985 139 V HN 1.047 nan 8.190 nan 0.000 0.443 140 K N 3.727 124.180 120.400 0.089 0.000 2.545 140 K HA 0.456 4.776 4.320 -0.000 0.000 0.252 140 K C -0.409 176.216 176.600 0.043 0.000 0.948 140 K CA -0.259 56.061 56.287 0.055 0.000 0.827 140 K CB 0.891 33.425 32.500 0.057 0.000 1.128 140 K HN 0.605 nan 8.250 nan 0.000 0.429 141 D N 3.950 124.367 120.400 0.028 0.000 2.723 141 D HA -0.184 4.455 4.640 -0.000 0.000 0.236 141 D C 0.626 176.941 176.300 0.024 0.000 1.138 141 D CA 1.699 55.711 54.000 0.020 0.000 0.676 141 D CB -1.381 39.428 40.800 0.016 0.000 1.069 141 D HN 1.107 nan 8.370 nan 0.000 0.430 142 G N -0.577 108.242 108.800 0.032 0.000 2.175 142 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.265 142 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.265 142 G C 0.271 175.218 174.900 0.078 0.000 0.979 142 G CA 1.128 46.254 45.100 0.043 0.000 0.663 142 G HN 0.528 nan 8.290 nan 0.000 0.533 143 K N -0.367 120.073 120.400 0.067 0.000 2.259 143 K HA 0.680 5.000 4.320 -0.000 0.000 0.252 143 K C 0.415 177.056 176.600 0.068 0.000 0.936 143 K CA -0.932 55.384 56.287 0.048 0.000 0.810 143 K CB 1.764 34.267 32.500 0.004 0.000 1.143 143 K HN 0.117 nan 8.250 nan 0.000 0.427 144 L N 1.895 123.135 121.223 0.029 0.000 2.397 144 L HA 0.283 4.623 4.340 -0.000 0.000 0.271 144 L C -0.196 176.725 176.870 0.086 0.000 1.148 144 L CA 0.108 55.000 54.840 0.086 0.000 0.825 144 L CB 0.597 42.697 42.059 0.068 0.000 1.117 144 L HN 0.669 nan 8.230 nan 0.000 0.456 145 D N 0.835 121.428 120.400 0.321 0.000 2.609 145 D HA 0.458 5.098 4.640 -0.000 0.000 0.239 145 D C -1.470 175.167 176.300 0.562 0.000 1.229 145 D CA -0.251 53.999 54.000 0.416 0.000 0.808 145 D CB 2.526 43.464 40.800 0.229 0.000 1.448 145 D HN 0.037 nan 8.370 nan 0.000 0.433 146 V N 1.892 122.133 119.914 0.547 0.000 2.417 146 V HA 0.707 4.827 4.120 -0.000 0.000 0.291 146 V C 0.107 176.376 176.094 0.292 0.000 1.024 146 V CA -0.527 62.041 62.300 0.445 0.000 0.861 146 V CB 1.180 33.225 31.823 0.371 0.000 0.985 146 V HN 0.511 nan 8.190 nan 0.000 0.436 147 V N 1.994 122.079 119.914 0.285 0.000 3.160 147 V HA 1.016 5.136 4.120 -0.000 0.000 0.310 147 V C -0.397 175.843 176.094 0.243 0.000 1.181 147 V CA -0.590 61.846 62.300 0.227 0.000 1.047 147 V CB 2.150 34.104 31.823 0.219 0.000 1.068 147 V HN 0.918 nan 8.190 nan 0.000 0.441 148 S N 0.331 116.152 115.700 0.202 0.000 2.632 148 S HA 0.945 5.415 4.470 -0.000 0.000 0.289 148 S C -0.383 174.381 174.600 0.272 0.000 1.115 148 S CA 0.004 58.330 58.200 0.209 0.000 0.889 148 S CB 1.976 65.189 63.200 0.022 0.000 1.116 148 S HN 2.055 nan 8.310 nan 0.000 0.486 149 T N -1.143 113.619 114.554 0.346 0.000 2.916 149 T HA 0.844 5.194 4.350 -0.000 0.000 0.292 149 T C -0.071 174.770 174.700 0.236 0.000 1.055 149 T CA -0.724 61.559 62.100 0.306 0.000 1.009 149 T CB 1.219 70.339 68.868 0.420 0.000 1.118 149 T HN 1.312 nan 8.240 nan 0.000 0.497 150 A N 2.308 125.230 122.820 0.171 0.000 2.340 150 A HA 0.681 5.001 4.320 -0.000 0.000 0.268 150 A C 0.900 178.607 177.584 0.205 0.000 1.100 150 A CA -0.447 51.662 52.037 0.119 0.000 0.803 150 A CB -0.587 18.454 19.000 0.069 0.000 1.043 150 A HN 1.041 nan 8.150 nan 0.000 0.488 151 N N 0.065 118.861 118.700 0.159 0.000 1.241 151 N HA -0.193 4.546 4.740 -0.000 0.000 0.135 151 N C 0.169 176.151 175.510 0.787 0.000 0.723 151 N CA 1.748 55.031 53.050 0.387 0.000 0.950 151 N CB -0.670 37.980 38.487 0.271 0.000 1.215 151 N HN 0.763 nan 8.380 nan 0.000 0.520 152 Q N 1.893 122.002 119.800 0.516 0.000 2.189 152 Q HA 0.247 4.586 4.340 -0.000 0.000 0.221 152 Q C -0.872 175.191 176.000 0.104 0.000 0.848 152 Q CA 0.022 55.991 55.803 0.277 0.000 1.007 152 Q CB -0.111 28.628 28.738 0.001 0.000 1.116 152 Q HN 0.420 nan 8.270 nan 0.000 0.481 153 D N 1.778 122.277 120.400 0.164 0.000 2.400 153 D HA 0.067 4.707 4.640 -0.000 0.000 0.238 153 D C 0.080 176.395 176.300 0.025 0.000 1.157 153 D CA 0.511 54.554 54.000 0.073 0.000 0.889 153 D CB 0.667 41.525 40.800 0.096 0.000 1.199 153 D HN -0.054 nan 8.370 nan 0.000 0.436 154 N N 1.074 119.691 118.700 -0.140 0.000 2.260 154 N HA 0.226 4.966 4.740 -0.000 0.000 0.293 154 N C -2.401 172.859 175.510 -0.417 0.000 1.058 154 N CA -1.943 50.854 53.050 -0.421 0.000 0.824 154 N CB 2.409 40.619 38.487 -0.462 0.000 1.551 154 N HN -0.165 nan 8.380 nan 0.000 0.475 155 P HA -0.032 nan 4.420 nan 0.000 0.220 155 P C 1.457 178.602 177.300 -0.258 0.000 1.144 155 P CA 0.898 63.780 63.100 -0.364 0.000 0.800 155 P CB 0.364 31.818 31.700 -0.409 0.000 0.772 156 L N -2.067 118.975 121.223 -0.301 0.000 2.265 156 L HA -0.125 4.215 4.340 -0.000 0.000 0.215 156 L C 2.285 179.072 176.870 -0.137 0.000 1.117 156 L CA 1.240 55.962 54.840 -0.196 0.000 0.782 156 L CB -0.752 41.183 42.059 -0.205 0.000 0.914 156 L HN 0.036 nan 8.230 nan 0.000 0.441 157 M N -0.769 118.746 119.600 -0.142 0.000 2.476 157 M HA 0.098 4.578 4.480 -0.000 0.000 0.262 157 M C 1.064 177.323 176.300 -0.068 0.000 1.079 157 M CA 0.738 55.982 55.300 -0.093 0.000 1.104 157 M CB -0.287 32.262 32.600 -0.085 0.000 1.409 157 M HN 0.346 nan 8.290 nan 0.000 0.467 158 G N 0.544 109.300 108.800 -0.072 0.000 2.707 158 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.686 158 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.686 158 G C -0.029 174.851 174.900 -0.033 0.000 1.315 158 G CA -0.185 44.887 45.100 -0.047 0.000 0.832 158 G HN 0.397 nan 8.290 nan 0.000 0.573 159 E N -0.092 120.097 120.200 -0.019 0.000 2.110 159 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 159 E C 2.842 179.441 176.600 -0.003 0.000 0.988 159 E CA 1.743 58.139 56.400 -0.007 0.000 0.804 159 E CB -0.214 29.486 29.700 0.000 0.000 0.745 159 E HN 0.927 nan 8.360 nan 0.000 0.458 160 A N 0.617 123.434 122.820 -0.005 0.000 1.902 160 A HA -0.158 4.161 4.320 -0.000 0.000 0.217 160 A C 2.027 179.611 177.584 -0.001 0.000 1.181 160 A CA 1.188 53.224 52.037 -0.002 0.000 0.623 160 A CB -0.319 18.678 19.000 -0.004 0.000 0.818 160 A HN 0.247 nan 8.150 nan 0.000 0.443 161 I N -1.299 119.267 120.570 -0.007 0.000 2.364 161 I HA -0.025 4.145 4.170 -0.000 0.000 0.241 161 I C 2.743 178.862 176.117 0.004 0.000 1.082 161 I CA 0.910 62.207 61.300 -0.004 0.000 1.401 161 I CB -0.172 37.819 38.000 -0.015 0.000 1.126 161 I HN 0.271 nan 8.210 nan 0.000 0.429 162 A N -0.044 122.772 122.820 -0.006 0.000 2.123 162 A HA 0.253 4.572 4.320 -0.000 0.000 0.214 162 A C 1.965 179.564 177.584 0.026 0.000 1.152 162 A CA 1.061 53.101 52.037 0.005 0.000 0.728 162 A CB -0.546 18.434 19.000 -0.033 0.000 0.814 162 A HN 0.604 nan 8.150 nan 0.000 0.464 163 G N -1.781 107.029 108.800 0.018 0.000 2.253 163 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.251 163 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.251 163 G C 0.491 175.408 174.900 0.028 0.000 0.998 163 G CA 0.859 45.975 45.100 0.026 0.000 0.621 163 G HN 1.841 nan 8.290 nan 0.000 0.524 164 V N -2.172 117.755 119.914 0.021 0.000 3.167 164 V HA 1.013 5.133 4.120 -0.000 0.000 0.310 164 V C -0.040 176.047 176.094 -0.013 0.000 1.207 164 V CA 0.246 62.560 62.300 0.022 0.000 1.059 164 V CB 1.650 33.505 31.823 0.054 0.000 1.079 164 V HN 1.736 nan 8.190 nan 0.000 0.446 165 S N -0.838 114.855 115.700 -0.011 0.000 2.685 165 S HA 1.052 5.522 4.470 -0.000 0.000 0.282 165 S C -0.039 174.543 174.600 -0.031 0.000 1.159 165 S CA -0.188 57.990 58.200 -0.037 0.000 0.833 165 S CB 1.246 64.433 63.200 -0.023 0.000 1.151 165 S HN 2.978 nan 8.310 nan 0.000 0.485 166 G N -0.166 108.606 108.800 -0.046 0.000 2.392 166 G HA2 0.275 4.235 3.960 -0.000 0.000 0.677 166 G HA3 0.275 4.235 3.960 -0.000 0.000 0.677 166 G C -0.936 173.924 174.900 -0.068 0.000 1.334 166 G CA -0.520 44.565 45.100 -0.024 0.000 0.961 166 G HN 1.059 nan 8.290 nan 0.000 0.616 167 T N 3.350 117.888 114.554 -0.026 0.000 2.733 167 T HA 0.605 4.955 4.350 -0.000 0.000 0.294 167 T C -2.384 172.314 174.700 -0.003 0.000 0.956 167 T CA -0.724 61.352 62.100 -0.041 0.000 0.987 167 T CB 1.624 70.488 68.868 -0.006 0.000 0.920 167 T HN 0.444 nan 8.240 nan 0.000 0.470 168 P HA 0.289 nan 4.420 nan 0.000 0.276 168 P C 0.605 177.995 177.300 0.149 0.000 1.230 168 P CA -0.450 62.680 63.100 0.049 0.000 0.776 168 P CB 0.493 32.098 31.700 -0.158 0.000 0.888 169 I N -0.024 120.698 120.570 0.253 0.000 4.288 169 I HA 0.441 4.610 4.170 -0.000 0.000 0.331 169 I C -0.263 176.007 176.117 0.256 0.000 1.322 169 I CA 0.031 61.472 61.300 0.235 0.000 1.149 169 I CB 0.464 38.617 38.000 0.255 0.000 1.112 169 I HN 0.086 nan 8.210 nan 0.000 0.403 170 L N 1.365 122.805 121.223 0.360 0.000 2.505 170 L HA 0.929 5.268 4.340 -0.000 0.000 0.259 170 L C -0.955 176.256 176.870 0.567 0.000 0.952 170 L CA -0.211 54.846 54.840 0.360 0.000 0.840 170 L CB 2.091 44.289 42.059 0.232 0.000 1.358 170 L HN 0.143 nan 8.230 nan 0.000 0.409 171 G N 2.285 111.376 108.800 0.485 0.000 2.706 171 G HA2 0.618 4.578 3.960 -0.000 0.000 0.297 171 G HA3 0.618 4.578 3.960 -0.000 0.000 0.297 171 G C -2.264 172.773 174.900 0.229 0.000 1.403 171 G CA -0.531 44.707 45.100 0.230 0.000 0.954 171 G HN 0.745 nan 8.290 nan 0.000 0.500 172 V N 1.022 120.848 119.914 -0.147 0.000 2.540 172 V HA 0.580 4.700 4.120 -0.000 0.000 0.302 172 V C -1.183 174.313 176.094 -0.996 0.000 1.035 172 V CA -0.852 61.089 62.300 -0.598 0.000 0.873 172 V CB 1.885 33.117 31.823 -0.986 0.000 0.992 172 V HN 0.753 nan 8.190 nan 0.000 0.428 173 D N 4.140 123.593 120.400 -1.578 0.000 2.317 173 D HA 0.238 4.878 4.640 -0.000 0.000 0.252 173 D C 0.542 176.316 176.300 -0.877 0.000 1.174 173 D CA 0.189 52.955 54.000 -2.057 0.000 0.866 173 D CB 1.800 41.276 40.800 -2.206 0.000 1.127 173 D HN 0.533 nan 8.370 nan 0.000 0.467 174 V N 1.595 121.085 119.914 -0.708 0.000 3.176 174 V HA 0.384 4.504 4.120 -0.000 0.000 0.332 174 V C 0.158 176.137 176.094 -0.191 0.000 1.414 174 V CA -0.938 61.207 62.300 -0.258 0.000 1.133 174 V CB -1.065 30.601 31.823 -0.263 0.000 1.088 174 V HN 0.268 nan 8.190 nan 0.000 0.473 175 W N 1.672 122.583 121.300 -0.649 0.000 2.231 175 W HA 0.267 4.926 4.660 -0.001 0.000 0.341 175 W C 1.596 177.634 176.519 -0.802 0.000 1.298 175 W CA 0.411 57.334 57.345 -0.703 0.000 1.266 175 W CB 0.265 29.096 29.460 -1.048 0.000 1.172 175 W HN 0.288 nan 8.180 nan 0.000 0.568 176 E N 0.650 120.513 120.200 -0.562 0.000 2.160 176 E HA -0.297 4.053 4.350 -0.000 0.000 0.195 176 E C 2.039 178.207 176.600 -0.720 0.000 0.991 176 E CA 1.680 57.565 56.400 -0.858 0.000 0.810 176 E CB -0.267 29.069 29.700 -0.607 0.000 0.742 176 E HN 0.641 nan 8.360 nan 0.000 0.466 177 H N -0.765 118.073 119.070 -0.386 0.000 2.489 177 H HA 0.058 4.614 4.556 -0.000 0.000 0.293 177 H C 1.793 176.832 175.328 -0.481 0.000 1.066 177 H CA 0.912 56.716 56.048 -0.406 0.000 1.305 177 H CB -0.046 29.361 29.762 -0.591 0.000 1.386 177 H HN 0.132 nan 8.280 nan 0.000 0.551 178 A N 0.915 123.411 122.820 -0.539 0.000 2.119 178 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 178 A C 1.460 178.880 177.584 -0.274 0.000 1.152 178 A CA 0.937 52.781 52.037 -0.322 0.000 0.708 178 A CB -0.560 18.265 19.000 -0.290 0.000 0.805 178 A HN 0.766 nan 8.150 nan 0.000 0.460 179 Y N -7.337 112.723 120.300 -0.400 0.000 2.648 179 Y HA 0.377 4.927 4.550 -0.000 0.000 0.270 179 Y C 1.416 177.296 175.900 -0.034 0.000 1.043 179 Y CA -0.685 57.194 58.100 -0.369 0.000 1.238 179 Y CB -0.284 37.589 38.460 -0.978 0.000 1.385 179 Y HN 0.006 nan 8.280 nan 0.000 0.569 180 Y N 1.654 121.751 120.300 -0.337 0.000 2.224 180 Y HA -0.111 4.438 4.550 -0.000 0.000 0.289 180 Y C 2.025 177.902 175.900 -0.040 0.000 1.146 180 Y CA 2.028 60.018 58.100 -0.184 0.000 1.182 180 Y CB -0.103 38.198 38.460 -0.264 0.000 0.983 180 Y HN 0.218 nan 8.280 nan 0.000 0.524 181 L N -0.545 120.710 121.223 0.054 0.000 2.083 181 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 181 L C 1.950 178.781 176.870 -0.065 0.000 1.083 181 L CA 1.712 56.561 54.840 0.015 0.000 0.752 181 L CB -0.418 41.664 42.059 0.039 0.000 0.899 181 L HN 0.209 nan 8.230 nan 0.000 0.433 182 N N -1.377 117.274 118.700 -0.082 0.000 2.415 182 N HA -0.064 4.676 4.740 -0.000 0.000 0.174 182 N C 1.228 176.461 175.510 -0.462 0.000 1.048 182 N CA 0.836 53.721 53.050 -0.276 0.000 0.895 182 N CB 0.297 38.581 38.487 -0.339 0.000 1.036 182 N HN 0.240 nan 8.380 nan 0.000 0.449 183 Y N -0.413 119.865 120.300 -0.036 0.000 2.432 183 Y HA 0.288 4.837 4.550 -0.000 0.000 0.252 183 Y C 0.740 176.538 175.900 -0.169 0.000 1.097 183 Y CA -0.417 57.663 58.100 -0.033 0.000 1.250 183 Y CB 0.432 38.933 38.460 0.068 0.000 1.245 183 Y HN -0.195 nan 8.280 nan 0.000 0.522 184 Q N 0.494 120.088 119.800 -0.343 0.000 1.802 184 Q HA -0.362 3.978 4.340 -0.000 0.000 0.387 184 Q C 1.314 177.012 176.000 -0.502 0.000 0.822 184 Q CA 1.902 57.052 55.803 -1.088 0.000 0.840 184 Q CB -1.313 27.018 28.738 -0.678 0.000 3.553 184 Q HN 0.538 nan 8.270 nan 0.000 0.735 185 N N 1.018 119.612 118.700 -0.176 0.000 2.520 185 N HA -0.142 4.598 4.740 -0.000 0.000 0.185 185 N C -0.020 175.559 175.510 0.115 0.000 1.068 185 N CA 1.115 54.248 53.050 0.139 0.000 0.911 185 N CB -0.149 38.401 38.487 0.105 0.000 0.961 185 N HN 0.370 nan 8.380 nan 0.000 0.446 186 R N 1.479 122.020 120.500 0.068 0.000 4.556 186 R HA 0.160 4.500 4.340 -0.000 0.000 0.197 186 R C 1.354 177.584 176.300 -0.116 0.000 1.791 186 R CA -0.244 55.870 56.100 0.022 0.000 1.526 186 R CB 0.015 30.365 30.300 0.084 0.000 1.410 186 R HN 0.260 nan 8.270 nan 0.000 0.826 187 R N 1.597 121.941 120.500 -0.261 0.000 2.103 187 R HA -0.126 4.214 4.340 -0.000 0.000 0.242 187 R C -0.856 175.212 176.300 -0.387 0.000 1.142 187 R CA 1.526 57.252 56.100 -0.624 0.000 0.960 187 R CB -0.606 29.338 30.300 -0.593 0.000 0.858 187 R HN 0.233 nan 8.270 nan 0.000 0.439 188 P HA -0.123 nan 4.420 nan 0.000 0.216 188 P C 0.371 177.565 177.300 -0.176 0.000 1.150 188 P CA 1.344 64.340 63.100 -0.173 0.000 0.837 188 P CB -0.061 31.582 31.700 -0.095 0.000 0.786 189 D N -1.954 118.349 120.400 -0.161 0.000 2.144 189 D HA -0.176 4.464 4.640 -0.000 0.000 0.200 189 D C 1.845 177.899 176.300 -0.411 0.000 0.978 189 D CA 1.040 54.962 54.000 -0.130 0.000 0.833 189 D CB -0.905 39.940 40.800 0.076 0.000 0.961 189 D HN 0.217 nan 8.370 nan 0.000 0.470 190 Y N 1.510 121.232 120.300 -0.963 0.000 2.181 190 Y HA -0.115 4.435 4.550 -0.000 0.000 0.288 190 Y C 2.038 177.620 175.900 -0.529 0.000 1.146 190 Y CA 1.193 58.582 58.100 -1.185 0.000 1.164 190 Y CB -0.521 37.289 38.460 -1.084 0.000 0.982 190 Y HN -0.099 nan 8.280 nan 0.000 0.515 191 L N -0.096 120.747 121.223 -0.632 0.000 2.093 191 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 191 L C 2.808 179.445 176.870 -0.389 0.000 1.085 191 L CA 1.072 55.545 54.840 -0.612 0.000 0.755 191 L CB -0.943 40.863 42.059 -0.421 0.000 0.904 191 L HN 0.345 nan 8.230 nan 0.000 0.435 192 A N 0.076 122.794 122.820 -0.170 0.000 1.902 192 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 192 A C 2.510 180.122 177.584 0.046 0.000 1.181 192 A CA 1.652 53.724 52.037 0.058 0.000 0.623 192 A CB -0.653 18.387 19.000 0.067 0.000 0.818 192 A HN 0.384 nan 8.150 nan 0.000 0.443 193 A N -1.410 121.387 122.820 -0.039 0.000 1.969 193 A HA 0.004 4.324 4.320 -0.000 0.000 0.218 193 A C 1.966 179.494 177.584 -0.092 0.000 1.169 193 A CA 1.410 53.469 52.037 0.038 0.000 0.635 193 A CB -0.685 18.457 19.000 0.237 0.000 0.810 193 A HN 0.652 nan 8.150 nan 0.000 0.445 194 F N -0.405 119.301 119.950 -0.406 0.000 2.126 194 F HA -0.207 4.319 4.527 -0.000 0.000 0.299 194 F C 1.864 177.428 175.800 -0.393 0.000 1.096 194 F CA 1.586 59.289 58.000 -0.496 0.000 1.255 194 F CB -0.567 37.954 39.000 -0.798 0.000 0.997 194 F HN 0.431 nan 8.300 nan 0.000 0.479 195 W N 0.858 122.063 121.300 -0.159 0.000 2.341 195 W HA -0.256 4.404 4.660 -0.000 0.000 0.283 195 W C 2.171 178.567 176.519 -0.205 0.000 1.215 195 W CA 0.852 58.108 57.345 -0.149 0.000 1.211 195 W CB -0.759 28.706 29.460 0.007 0.000 1.131 195 W HN -0.005 nan 8.180 nan 0.000 0.552 196 N N 0.286 118.904 118.700 -0.137 0.000 2.309 196 N HA -0.114 4.626 4.740 -0.000 0.000 0.182 196 N C 1.583 176.905 175.510 -0.313 0.000 1.018 196 N CA 1.951 54.816 53.050 -0.308 0.000 0.876 196 N CB -0.365 37.599 38.487 -0.872 0.000 0.972 196 N HN 0.277 nan 8.380 nan 0.000 0.434 197 V N -2.650 117.027 119.914 -0.395 0.000 3.578 197 V HA 0.253 4.373 4.120 -0.000 0.000 0.290 197 V C 0.783 176.595 176.094 -0.470 0.000 1.376 197 V CA -0.255 61.832 62.300 -0.354 0.000 1.083 197 V CB -0.142 31.523 31.823 -0.263 0.000 0.911 197 V HN -0.242 nan 8.190 nan 0.000 0.433 198 V N 3.326 122.871 119.914 -0.616 0.000 2.599 198 V HA 0.127 4.246 4.120 -0.000 0.000 0.300 198 V C 0.664 176.420 176.094 -0.564 0.000 1.034 198 V CA 0.436 62.283 62.300 -0.755 0.000 1.115 198 V CB 0.449 31.667 31.823 -1.008 0.000 0.934 198 V HN 0.622 nan 8.190 nan 0.000 0.485 199 N N 4.157 122.584 118.700 -0.455 0.000 2.602 199 N HA 0.128 4.868 4.740 -0.000 0.000 0.238 199 N C 0.458 175.819 175.510 -0.247 0.000 1.084 199 N CA -0.227 52.678 53.050 -0.242 0.000 0.952 199 N CB 0.323 38.749 38.487 -0.102 0.000 1.244 199 N HN 0.703 nan 8.380 nan 0.000 0.512 200 W N 1.605 122.892 121.300 -0.021 0.000 2.425 200 W HA -0.037 4.622 4.660 -0.000 0.000 0.277 200 W C 1.457 177.967 176.519 -0.014 0.000 1.231 200 W CA -0.110 57.219 57.345 -0.027 0.000 1.248 200 W CB 0.339 29.750 29.460 -0.081 0.000 1.117 200 W HN 0.419 nan 8.180 nan 0.000 0.568 201 D N 0.225 120.725 120.400 0.167 0.000 2.104 201 D HA -0.223 4.417 4.640 -0.000 0.000 0.194 201 D C 1.853 178.209 176.300 0.093 0.000 0.994 201 D CA 1.734 55.800 54.000 0.110 0.000 0.830 201 D CB -0.468 40.377 40.800 0.074 0.000 0.959 201 D HN 0.154 nan 8.370 nan 0.000 0.452 202 E N 0.456 120.694 120.200 0.063 0.000 2.072 202 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 202 E C 1.984 178.631 176.600 0.078 0.000 0.985 202 E CA 0.602 57.037 56.400 0.057 0.000 0.801 202 E CB -0.160 29.562 29.700 0.036 0.000 0.750 202 E HN 0.042 nan 8.360 nan 0.000 0.452 203 V N 0.325 120.282 119.914 0.071 0.000 2.343 203 V HA -0.248 3.871 4.120 -0.000 0.000 0.247 203 V C 2.385 178.606 176.094 0.212 0.000 1.051 203 V CA 1.917 64.296 62.300 0.131 0.000 1.036 203 V CB -0.715 31.171 31.823 0.105 0.000 0.654 203 V HN 0.240 nan 8.190 nan 0.000 0.451 204 S N -0.679 115.151 115.700 0.217 0.000 2.368 204 S HA -0.240 4.230 4.470 -0.000 0.000 0.225 204 S C 2.051 176.766 174.600 0.193 0.000 1.030 204 S CA 1.823 60.154 58.200 0.218 0.000 0.999 204 S CB -0.309 62.989 63.200 0.164 0.000 0.844 204 S HN 0.616 nan 8.310 nan 0.000 0.459 205 K N 1.095 121.576 120.400 0.134 0.000 2.032 205 K HA -0.116 4.203 4.320 -0.000 0.000 0.209 205 K C 2.259 178.916 176.600 0.095 0.000 1.048 205 K CA 1.226 57.570 56.287 0.095 0.000 0.927 205 K CB -0.113 32.430 32.500 0.072 0.000 0.712 205 K HN 0.201 nan 8.250 nan 0.000 0.441 206 R N -0.766 119.806 120.500 0.119 0.000 2.096 206 R HA -0.168 4.171 4.340 -0.000 0.000 0.235 206 R C 2.379 178.766 176.300 0.145 0.000 1.127 206 R CA 1.625 57.795 56.100 0.116 0.000 0.968 206 R CB -0.489 29.887 30.300 0.127 0.000 0.861 206 R HN 0.318 nan 8.270 nan 0.000 0.440 207 Y N 1.281 121.623 120.300 0.070 0.000 2.181 207 Y HA -0.217 4.333 4.550 -0.001 0.000 0.288 207 Y C 2.214 178.140 175.900 0.043 0.000 1.146 207 Y CA 1.209 59.347 58.100 0.064 0.000 1.164 207 Y CB -0.496 38.008 38.460 0.073 0.000 0.982 207 Y HN 0.046 nan 8.280 nan 0.000 0.515 208 A N 0.431 123.204 122.820 -0.080 0.000 1.902 208 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 208 A C 2.451 179.953 177.584 -0.138 0.000 1.181 208 A CA 2.031 53.971 52.037 -0.161 0.000 0.623 208 A CB -1.490 17.490 19.000 -0.034 0.000 0.818 208 A HN 0.601 nan 8.150 nan 0.000 0.443 209 A N -0.276 122.506 122.820 -0.062 0.000 1.930 209 A HA 0.215 4.534 4.320 -0.000 0.000 0.217 209 A C 2.456 180.003 177.584 -0.061 0.000 1.175 209 A CA 1.886 53.896 52.037 -0.044 0.000 0.627 209 A CB -0.902 18.094 19.000 -0.007 0.000 0.815 209 A HN 1.053 nan 8.150 nan 0.000 0.443 210 A N -0.268 122.512 122.820 -0.065 0.000 2.015 210 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 210 A C 2.034 179.558 177.584 -0.100 0.000 1.163 210 A CA 1.528 53.535 52.037 -0.051 0.000 0.646 210 A CB -0.357 18.654 19.000 0.018 0.000 0.806 210 A HN 0.514 nan 8.150 nan 0.000 0.448 211 K N -0.605 119.668 120.400 -0.211 0.000 2.211 211 K HA -0.007 4.313 4.320 -0.000 0.000 0.203 211 K C -0.278 176.253 176.600 -0.114 0.000 1.050 211 K CA 0.520 56.681 56.287 -0.210 0.000 0.945 211 K CB -0.289 32.009 32.500 -0.337 0.000 0.732 211 K HN 0.434 nan 8.250 nan 0.000 0.451 212 L N 2.189 123.356 121.223 -0.094 0.000 2.358 212 L HA 0.078 4.418 4.340 -0.000 0.000 0.274 212 L C -0.067 176.778 176.870 -0.040 0.000 1.136 212 L CA -0.349 54.457 54.840 -0.058 0.000 0.970 212 L CB 0.223 42.252 42.059 -0.050 0.000 1.314 212 L HN -0.161 nan 8.230 nan 0.000 0.427 213 V N 0.000 119.894 119.914 -0.034 0.000 2.409 213 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 213 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 213 V CB 0.000 31.813 31.823 -0.016 0.000 1.184 213 V HN 0.000 nan 8.190 nan 0.000 0.556