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 1ow2_1_B DATA FIRST_RESID 4 DATA SEQUENCE EHVILLNAQG VPTGTLEKYA AHTADTRLHL AFSSWLFNAK GQLLVTRRAL DATA SEQUENCE SKKAWPGVWT NSVAGHPQLG ESNEDAVIRR CRYELGVEIT PPESIYPDFR DATA SEQUENCE YRATDPSGIV ENEVCPVFAA RTTSALQIND DEVMDYQWCD LADVLHGIDA DATA SEQUENCE TPWAFSPWMV MQATNREARK RLSAFTQLKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.580 176.600 -0.033 0.000 1.382 4 E CA 0.000 56.347 56.400 -0.088 0.000 0.976 4 E CB 0.000 29.637 29.700 -0.105 0.000 0.812 5 H N 0.883 119.936 119.070 -0.028 0.000 2.943 5 H HA 0.806 5.362 4.556 -0.001 0.000 0.323 5 H C -0.737 174.553 175.328 -0.064 0.000 1.296 5 H CA -0.543 55.475 56.048 -0.050 0.000 1.155 5 H CB 1.197 30.938 29.762 -0.035 0.000 1.882 5 H HN 0.345 nan 8.280 nan 0.000 0.553 6 V N -0.823 119.142 119.914 0.085 0.000 2.960 6 V HA 0.504 4.624 4.120 -0.001 0.000 0.315 6 V C -0.304 175.884 176.094 0.156 0.000 1.087 6 V CA -1.120 61.193 62.300 0.022 0.000 0.982 6 V CB 2.111 33.731 31.823 -0.339 0.000 1.039 6 V HN 0.591 nan 8.190 nan 0.000 0.437 7 I N 3.439 124.119 120.570 0.184 0.000 2.312 7 I HA 0.396 4.565 4.170 -0.001 0.000 0.290 7 I C -0.056 176.137 176.117 0.125 0.000 1.008 7 I CA -0.231 61.157 61.300 0.146 0.000 1.226 7 I CB 1.184 39.276 38.000 0.155 0.000 1.371 7 I HN 0.600 nan 8.210 nan 0.000 0.468 8 L N 7.093 128.357 121.223 0.068 0.000 2.397 8 L HA 0.384 4.723 4.340 -0.001 0.000 0.271 8 L C -0.141 176.755 176.870 0.042 0.000 1.148 8 L CA -0.174 54.700 54.840 0.057 0.000 0.825 8 L CB 0.570 42.638 42.059 0.014 0.000 1.117 8 L HN 0.352 nan 8.230 nan 0.000 0.456 9 L N 2.557 123.799 121.223 0.031 0.000 2.370 9 L HA 0.466 4.806 4.340 -0.001 0.000 0.266 9 L C 0.047 176.915 176.870 -0.003 0.000 1.002 9 L CA -0.731 54.117 54.840 0.013 0.000 0.818 9 L CB 1.785 43.849 42.059 0.007 0.000 1.325 9 L HN 0.718 nan 8.230 nan 0.000 0.418 10 N N 1.236 119.933 118.700 -0.004 0.000 2.381 10 N HA 0.264 5.004 4.740 -0.001 0.000 0.289 10 N C 1.069 176.570 175.510 -0.016 0.000 1.288 10 N CA -0.150 52.894 53.050 -0.009 0.000 0.960 10 N CB 0.746 39.229 38.487 -0.006 0.000 1.116 10 N HN 0.645 nan 8.380 nan 0.000 0.557 11 A N -0.115 122.696 122.820 -0.015 0.000 1.884 11 A HA -0.231 4.088 4.320 -0.001 0.000 0.219 11 A C 1.179 178.753 177.584 -0.017 0.000 1.197 11 A CA 1.438 53.464 52.037 -0.018 0.000 0.637 11 A CB -1.100 17.892 19.000 -0.013 0.000 0.827 11 A HN 0.789 nan 8.150 nan 0.000 0.450 12 Q N -1.281 118.513 119.800 -0.010 0.000 2.540 12 Q HA 0.327 4.667 4.340 -0.001 0.000 0.256 12 Q C 0.740 176.735 176.000 -0.008 0.000 1.084 12 Q CA 0.071 55.871 55.803 -0.007 0.000 0.956 12 Q CB 0.041 28.778 28.738 -0.001 0.000 1.303 12 Q HN 0.408 nan 8.270 nan 0.000 0.509 13 G N 0.583 109.380 108.800 -0.005 0.000 3.455 13 G HA2 0.309 4.268 3.960 -0.001 0.000 0.250 13 G HA3 0.309 4.268 3.960 -0.001 0.000 0.250 13 G C -0.419 174.485 174.900 0.008 0.000 1.071 13 G CA -0.267 44.830 45.100 -0.005 0.000 1.812 13 G HN 0.226 nan 8.290 nan 0.000 0.643 14 V N 0.945 120.863 119.914 0.007 0.000 2.417 14 V HA 0.312 4.431 4.120 -0.001 0.000 0.291 14 V C -2.138 173.964 176.094 0.014 0.000 1.024 14 V CA -2.324 59.983 62.300 0.012 0.000 0.861 14 V CB 2.251 34.079 31.823 0.008 0.000 0.985 14 V HN 0.106 nan 8.190 nan 0.000 0.436 15 P HA 0.151 nan 4.420 nan 0.000 0.265 15 P C 0.649 177.955 177.300 0.010 0.000 1.193 15 P CA 0.262 63.375 63.100 0.022 0.000 0.765 15 P CB 0.570 32.286 31.700 0.028 0.000 0.823 16 T N -0.660 113.897 114.554 0.006 0.000 3.041 16 T HA 0.545 4.894 4.350 -0.001 0.000 0.276 16 T C 0.596 175.289 174.700 -0.012 0.000 0.948 16 T CA 0.310 62.408 62.100 -0.003 0.000 0.885 16 T CB -0.030 68.835 68.868 -0.005 0.000 1.175 16 T HN 0.601 nan 8.240 nan 0.000 0.529 17 G N 1.096 109.887 108.800 -0.015 0.000 2.356 17 G HA2 0.414 4.374 3.960 -0.001 0.000 0.266 17 G HA3 0.414 4.374 3.960 -0.001 0.000 0.266 17 G C -1.038 173.834 174.900 -0.046 0.000 1.312 17 G CA -0.084 44.995 45.100 -0.036 0.000 0.922 17 G HN 0.953 nan 8.290 nan 0.000 0.480 18 T N -2.008 112.496 114.554 -0.083 0.000 2.901 18 T HA 0.818 5.168 4.350 -0.001 0.000 0.293 18 T C -0.930 173.725 174.700 -0.076 0.000 1.084 18 T CA -0.760 61.277 62.100 -0.105 0.000 1.008 18 T CB 2.245 70.923 68.868 -0.318 0.000 1.170 18 T HN 1.330 nan 8.240 nan 0.000 0.509 19 L N 0.990 122.189 121.223 -0.040 0.000 2.505 19 L HA 0.438 4.777 4.340 -0.001 0.000 0.266 19 L C -0.308 176.564 176.870 0.004 0.000 0.954 19 L CA -0.754 54.063 54.840 -0.037 0.000 0.852 19 L CB 2.022 44.033 42.059 -0.079 0.000 1.282 19 L HN 0.900 nan 8.230 nan 0.000 0.403 20 E N 3.969 124.182 120.200 0.022 0.000 2.608 20 E HA -0.142 4.208 4.350 -0.001 0.000 0.259 20 E C 0.468 177.077 176.600 0.015 0.000 0.951 20 E CA 0.493 56.922 56.400 0.048 0.000 0.945 20 E CB 1.131 30.859 29.700 0.047 0.000 0.916 20 E HN 0.619 nan 8.360 nan 0.000 0.477 21 K N 4.094 124.499 120.400 0.009 0.000 2.001 21 K HA -0.266 4.053 4.320 -0.001 0.000 0.214 21 K C 1.920 178.582 176.600 0.104 0.000 1.050 21 K CA 1.843 58.117 56.287 -0.022 0.000 0.934 21 K CB -0.339 32.119 32.500 -0.070 0.000 0.718 21 K HN 0.586 nan 8.250 nan 0.000 0.443 22 Y N 0.581 120.883 120.300 0.004 0.000 2.070 22 Y HA -0.298 4.251 4.550 -0.001 0.000 0.280 22 Y C 2.075 177.992 175.900 0.029 0.000 1.148 22 Y CA 2.027 60.141 58.100 0.024 0.000 1.125 22 Y CB -0.576 37.884 38.460 0.000 0.000 0.975 22 Y HN 0.196 nan 8.280 nan 0.000 0.492 23 A N 0.269 123.200 122.820 0.184 0.000 1.986 23 A HA -0.192 4.127 4.320 -0.001 0.000 0.220 23 A C 2.312 179.857 177.584 -0.065 0.000 1.171 23 A CA 1.907 53.984 52.037 0.068 0.000 0.640 23 A CB -1.480 17.562 19.000 0.069 0.000 0.811 23 A HN 0.630 nan 8.150 nan 0.000 0.451 24 A N -1.273 121.472 122.820 -0.126 0.000 2.067 24 A HA 0.022 4.342 4.320 -0.001 0.000 0.219 24 A C 0.647 177.951 177.584 -0.467 0.000 1.158 24 A CA 0.824 52.666 52.037 -0.325 0.000 0.661 24 A CB -0.453 18.237 19.000 -0.517 0.000 0.801 24 A HN 0.631 nan 8.150 nan 0.000 0.452 25 H N -0.113 118.829 119.070 -0.214 0.000 2.673 25 H HA 0.472 5.027 4.556 -0.001 0.000 0.293 25 H C 0.565 175.786 175.328 -0.178 0.000 1.065 25 H CA 0.404 56.354 56.048 -0.163 0.000 1.236 25 H CB 0.989 30.655 29.762 -0.161 0.000 1.389 25 H HN 0.396 nan 8.280 nan 0.000 0.481 26 T N -1.311 113.216 114.554 -0.046 0.000 2.550 26 T HA 0.580 4.929 4.350 -0.001 0.000 0.256 26 T C 1.303 175.983 174.700 -0.033 0.000 0.866 26 T CA -0.226 61.837 62.100 -0.061 0.000 1.163 26 T CB 0.530 69.360 68.868 -0.063 0.000 1.460 26 T HN 0.297 nan 8.240 nan 0.000 0.498 27 A N -0.297 122.503 122.820 -0.033 0.000 2.218 27 A HA 0.269 4.589 4.320 -0.001 0.000 0.209 27 A C 0.901 178.477 177.584 -0.013 0.000 1.168 27 A CA 0.436 52.461 52.037 -0.021 0.000 0.804 27 A CB -0.437 18.549 19.000 -0.023 0.000 0.834 27 A HN 0.710 nan 8.150 nan 0.000 0.482 28 D N 0.564 120.951 120.400 -0.021 0.000 2.772 28 D HA 0.115 4.755 4.640 -0.001 0.000 0.272 28 D C -0.498 175.785 176.300 -0.029 0.000 1.314 28 D CA 0.141 54.129 54.000 -0.021 0.000 0.835 28 D CB 0.256 41.042 40.800 -0.023 0.000 1.080 28 D HN 0.091 nan 8.370 nan 0.000 0.482 29 T N 1.289 115.829 114.554 -0.023 0.000 2.871 29 T HA 0.057 4.406 4.350 -0.001 0.000 0.296 29 T C 0.961 175.649 174.700 -0.020 0.000 0.998 29 T CA 0.170 62.251 62.100 -0.032 0.000 1.162 29 T CB 1.083 69.961 68.868 0.016 0.000 0.947 29 T HN -0.036 nan 8.240 nan 0.000 0.536 30 R N 1.542 122.032 120.500 -0.016 0.000 2.531 30 R HA 0.321 4.660 4.340 -0.001 0.000 0.273 30 R C 0.148 176.464 176.300 0.025 0.000 1.070 30 R CA -1.003 55.094 56.100 -0.004 0.000 1.112 30 R CB 0.397 30.690 30.300 -0.013 0.000 1.049 30 R HN 0.430 nan 8.270 nan 0.000 0.508 31 L N 4.651 125.851 121.223 -0.038 0.000 2.601 31 L HA -0.048 4.292 4.340 -0.001 0.000 0.277 31 L C -0.106 176.749 176.870 -0.024 0.000 1.219 31 L CA 1.168 55.947 54.840 -0.102 0.000 0.915 31 L CB -0.154 41.850 42.059 -0.091 0.000 1.160 31 L HN 0.633 nan 8.230 nan 0.000 0.494 32 H N 3.109 122.139 119.070 -0.067 0.000 2.990 32 H HA 0.416 4.971 4.556 -0.001 0.000 0.343 32 H C -1.338 174.005 175.328 0.025 0.000 1.270 32 H CA -1.377 54.660 56.048 -0.020 0.000 1.118 32 H CB 0.990 30.734 29.762 -0.030 0.000 1.861 32 H HN 0.521 nan 8.280 nan 0.000 0.544 33 L N 1.014 122.380 121.223 0.238 0.000 2.371 33 L HA 0.618 4.957 4.340 -0.001 0.000 0.272 33 L C -0.101 176.940 176.870 0.286 0.000 1.124 33 L CA 0.331 55.283 54.840 0.186 0.000 0.816 33 L CB 0.679 42.845 42.059 0.179 0.000 1.129 33 L HN 0.958 nan 8.230 nan 0.000 0.448 34 A N 3.237 126.162 122.820 0.176 0.000 2.529 34 A HA 0.855 5.175 4.320 -0.001 0.000 0.296 34 A C -1.473 176.239 177.584 0.213 0.000 1.205 34 A CA -0.360 51.736 52.037 0.098 0.000 0.671 34 A CB 1.100 20.040 19.000 -0.100 0.000 1.301 34 A HN 0.725 nan 8.150 nan 0.000 0.450 35 F N -1.781 118.174 119.950 0.009 0.000 2.662 35 F HA 0.877 5.404 4.527 -0.001 0.000 0.312 35 F C -0.513 175.333 175.800 0.077 0.000 1.113 35 F CA -0.675 57.407 58.000 0.136 0.000 0.951 35 F CB 1.492 40.604 39.000 0.187 0.000 1.344 35 F HN 0.680 nan 8.300 nan 0.000 0.462 36 S N 1.004 116.917 115.700 0.355 0.000 2.547 36 S HA 0.735 5.205 4.470 -0.001 0.000 0.281 36 S C -1.595 173.293 174.600 0.480 0.000 1.118 36 S CA -0.376 57.962 58.200 0.231 0.000 0.947 36 S CB 1.683 64.974 63.200 0.152 0.000 1.053 36 S HN 0.930 nan 8.310 nan 0.000 0.482 37 S N 2.747 118.667 115.700 0.366 0.000 2.538 37 S HA 0.695 5.164 4.470 -0.001 0.000 0.288 37 S C -2.000 172.752 174.600 0.252 0.000 1.108 37 S CA -0.527 57.912 58.200 0.399 0.000 0.971 37 S CB 0.496 63.899 63.200 0.337 0.000 1.041 37 S HN 0.649 nan 8.310 nan 0.000 0.483 38 W N 4.694 126.040 121.300 0.078 0.000 2.329 38 W HA 0.563 5.223 4.660 -0.000 0.000 0.312 38 W C -0.607 175.924 176.519 0.020 0.000 1.054 38 W CA -0.641 56.709 57.345 0.008 0.000 1.245 38 W CB 0.514 30.005 29.460 0.051 0.000 1.255 38 W HN 0.340 nan 8.180 nan 0.000 0.436 39 L N 4.109 125.386 121.223 0.090 0.000 2.309 39 L HA 0.589 4.928 4.340 -0.001 0.000 0.282 39 L C -0.739 176.210 176.870 0.131 0.000 1.036 39 L CA -0.864 54.074 54.840 0.163 0.000 0.806 39 L CB 0.747 42.877 42.059 0.118 0.000 1.220 39 L HN 0.152 nan 8.230 nan 0.000 0.429 40 F N 1.136 121.245 119.950 0.263 0.000 2.532 40 F HA 0.369 4.896 4.527 -0.000 0.000 0.321 40 F C 0.387 176.349 175.800 0.270 0.000 1.089 40 F CA -1.109 57.097 58.000 0.344 0.000 0.926 40 F CB 1.475 40.661 39.000 0.309 0.000 1.168 40 F HN 0.493 nan 8.300 nan 0.000 0.459 41 N N 1.133 119.966 118.700 0.222 0.000 2.405 41 N HA 0.436 5.175 4.740 -0.001 0.000 0.269 41 N C 0.858 176.364 175.510 -0.005 0.000 1.249 41 N CA -0.121 52.847 53.050 -0.137 0.000 0.974 41 N CB 0.074 38.031 38.487 -0.884 0.000 1.204 41 N HN 0.605 nan 8.380 nan 0.000 0.565 42 A N 0.019 122.802 122.820 -0.062 0.000 1.948 42 A HA -0.230 4.089 4.320 -0.001 0.000 0.220 42 A C 1.842 179.419 177.584 -0.012 0.000 1.177 42 A CA 1.807 53.833 52.037 -0.018 0.000 0.636 42 A CB -0.865 18.110 19.000 -0.042 0.000 0.815 42 A HN 0.759 nan 8.150 nan 0.000 0.449 43 K N -1.879 118.487 120.400 -0.056 0.000 2.362 43 K HA 0.124 4.444 4.320 -0.001 0.000 0.200 43 K C 1.245 177.875 176.600 0.049 0.000 1.046 43 K CA 0.763 57.036 56.287 -0.024 0.000 0.952 43 K CB -0.174 32.287 32.500 -0.064 0.000 0.753 43 K HN 0.794 nan 8.250 nan 0.000 0.466 44 G N 0.487 109.360 108.800 0.121 0.000 2.176 44 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.232 44 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.232 44 G C -0.357 174.779 174.900 0.393 0.000 0.986 44 G CA -0.240 45.014 45.100 0.256 0.000 0.643 44 G HN 0.325 nan 8.290 nan 0.000 0.522 45 Q N -0.223 119.731 119.800 0.257 0.000 2.352 45 Q HA 0.565 4.905 4.340 -0.001 0.000 0.260 45 Q C 0.212 176.419 176.000 0.345 0.000 0.976 45 Q CA -0.455 55.520 55.803 0.288 0.000 0.881 45 Q CB 1.703 30.595 28.738 0.257 0.000 1.235 45 Q HN 0.402 nan 8.270 nan 0.000 0.419 46 L N 3.188 124.469 121.223 0.097 0.000 2.331 46 L HA 0.231 4.571 4.340 -0.001 0.000 0.278 46 L C -1.028 175.814 176.870 -0.047 0.000 1.106 46 L CA -0.420 54.231 54.840 -0.315 0.000 0.824 46 L CB 0.645 42.431 42.059 -0.454 0.000 1.142 46 L HN 0.526 nan 8.230 nan 0.000 0.443 47 L N 6.447 127.514 121.223 -0.260 0.000 2.361 47 L HA 0.424 4.764 4.340 -0.001 0.000 0.278 47 L C -0.688 175.942 176.870 -0.399 0.000 1.113 47 L CA 0.406 54.830 54.840 -0.694 0.000 0.849 47 L CB 0.842 42.307 42.059 -0.990 0.000 1.155 47 L HN 0.447 nan 8.230 nan 0.000 0.452 48 V N 4.320 124.077 119.914 -0.261 0.000 2.581 48 V HA 0.704 4.824 4.120 -0.001 0.000 0.303 48 V C 0.277 176.431 176.094 0.100 0.000 1.041 48 V CA -0.181 62.060 62.300 -0.098 0.000 0.907 48 V CB 2.003 33.804 31.823 -0.038 0.000 0.994 48 V HN 0.953 nan 8.190 nan 0.000 0.442 49 T N 1.870 116.472 114.554 0.080 0.000 2.916 49 T HA 0.668 5.018 4.350 -0.001 0.000 0.292 49 T C -0.617 173.926 174.700 -0.261 0.000 1.064 49 T CA -0.927 61.165 62.100 -0.014 0.000 1.011 49 T CB 1.992 70.792 68.868 -0.113 0.000 1.152 49 T HN 0.563 nan 8.240 nan 0.000 0.510 50 R N 0.944 121.036 120.500 -0.680 0.000 2.288 50 R HA 0.403 4.743 4.340 -0.001 0.000 0.326 50 R C -0.104 175.926 176.300 -0.450 0.000 0.959 50 R CA -0.718 54.805 56.100 -0.962 0.000 0.834 50 R CB 0.725 30.032 30.300 -1.656 0.000 1.157 50 R HN 0.646 nan 8.270 nan 0.000 0.470 51 R N 1.983 122.320 120.500 -0.271 0.000 2.638 51 R HA 0.015 4.355 4.340 -0.001 0.000 0.268 51 R C 0.268 176.499 176.300 -0.116 0.000 1.006 51 R CA 0.351 56.385 56.100 -0.110 0.000 1.088 51 R CB 0.423 30.739 30.300 0.026 0.000 0.950 51 R HN 0.591 nan 8.270 nan 0.000 0.419 52 A N 3.118 125.895 122.820 -0.071 0.000 2.448 52 A HA 0.026 4.346 4.320 -0.001 0.000 0.239 52 A C 1.326 178.891 177.584 -0.032 0.000 1.080 52 A CA -0.257 51.744 52.037 -0.060 0.000 0.779 52 A CB 0.166 19.143 19.000 -0.037 0.000 1.026 52 A HN 0.850 nan 8.150 nan 0.000 0.499 53 L N 1.165 122.369 121.223 -0.032 0.000 2.362 53 L HA -0.127 4.212 4.340 -0.001 0.000 0.219 53 L C 2.301 179.174 176.870 0.005 0.000 1.134 53 L CA 1.510 56.340 54.840 -0.016 0.000 0.807 53 L CB -0.337 41.710 42.059 -0.020 0.000 0.927 53 L HN 0.897 nan 8.230 nan 0.000 0.447 54 S N -2.482 113.225 115.700 0.012 0.000 2.548 54 S HA 0.088 4.558 4.470 -0.001 0.000 0.215 54 S C 0.815 175.447 174.600 0.052 0.000 0.976 54 S CA -0.392 57.826 58.200 0.031 0.000 0.908 54 S CB -0.021 63.195 63.200 0.027 0.000 0.781 54 S HN 0.046 nan 8.310 nan 0.000 0.519 55 K N 2.594 123.025 120.400 0.052 0.000 2.489 55 K HA 0.128 4.447 4.320 -0.001 0.000 0.278 55 K C 0.992 177.633 176.600 0.068 0.000 1.000 55 K CA 0.035 56.366 56.287 0.073 0.000 1.012 55 K CB 0.636 33.194 32.500 0.096 0.000 0.903 55 K HN 0.301 nan 8.250 nan 0.000 0.485 56 K N 1.076 121.510 120.400 0.056 0.000 2.097 56 K HA -0.060 4.260 4.320 -0.001 0.000 0.205 56 K C 0.148 176.747 176.600 -0.002 0.000 1.050 56 K CA 1.030 57.322 56.287 0.008 0.000 0.938 56 K CB 0.265 32.715 32.500 -0.083 0.000 0.718 56 K HN 0.608 nan 8.250 nan 0.000 0.442 57 A N 0.177 123.045 122.820 0.080 0.000 2.342 57 A HA 0.330 4.650 4.320 -0.001 0.000 0.323 57 A C -0.898 176.943 177.584 0.428 0.000 1.125 57 A CA -0.602 51.538 52.037 0.172 0.000 0.785 57 A CB 0.246 19.464 19.000 0.364 0.000 1.221 57 A HN 0.456 nan 8.150 nan 0.000 0.463 58 W N 0.947 122.344 121.300 0.161 0.000 6.840 58 W HA -0.127 4.533 4.660 -0.001 0.000 0.413 58 W C -2.177 174.385 176.519 0.071 0.000 1.605 58 W CA 0.368 57.794 57.345 0.136 0.000 1.122 58 W CB -1.984 27.603 29.460 0.212 0.000 2.811 58 W HN 0.523 nan 8.180 nan 0.000 1.578 59 P HA 0.168 nan 4.420 nan 0.000 0.269 59 P C 1.017 178.340 177.300 0.038 0.000 1.209 59 P CA 1.677 64.825 63.100 0.079 0.000 0.776 59 P CB 0.658 32.377 31.700 0.033 0.000 0.876 60 G N 0.877 109.661 108.800 -0.028 0.000 2.187 60 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.261 60 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.261 60 G C -0.004 174.821 174.900 -0.126 0.000 1.000 60 G CA 0.035 45.075 45.100 -0.101 0.000 0.718 60 G HN 0.529 nan 8.290 nan 0.000 0.519 61 V N -0.257 119.613 119.914 -0.074 0.000 2.532 61 V HA 0.601 4.720 4.120 -0.001 0.000 0.295 61 V C 0.512 176.499 176.094 -0.178 0.000 1.041 61 V CA -0.917 61.355 62.300 -0.047 0.000 0.926 61 V CB 1.198 33.086 31.823 0.108 0.000 0.992 61 V HN 0.307 nan 8.190 nan 0.000 0.457 62 W N 3.016 124.261 121.300 -0.092 0.000 2.238 62 W HA 0.530 5.188 4.660 -0.002 0.000 0.321 62 W C 0.729 177.151 176.519 -0.162 0.000 1.293 62 W CA 0.610 57.899 57.345 -0.093 0.000 1.204 62 W CB 1.114 30.547 29.460 -0.045 0.000 1.167 62 W HN 0.660 nan 8.180 nan 0.000 0.553 63 T N 1.585 116.167 114.554 0.045 0.000 2.645 63 T HA 0.286 4.635 4.350 -0.001 0.000 0.300 63 T C -0.447 174.073 174.700 -0.300 0.000 1.210 63 T CA -0.894 61.055 62.100 -0.251 0.000 1.034 63 T CB 0.305 68.911 68.868 -0.436 0.000 1.537 63 T HN 0.474 nan 8.240 nan 0.000 0.492 64 N N 0.277 118.653 118.700 -0.540 0.000 2.327 64 N HA 0.300 5.039 4.740 -0.001 0.000 0.257 64 N C 1.277 176.502 175.510 -0.475 0.000 1.281 64 N CA 0.128 52.675 53.050 -0.838 0.000 0.942 64 N CB 0.328 37.726 38.487 -1.815 0.000 1.199 64 N HN 0.395 nan 8.380 nan 0.000 0.532 65 S N -1.179 114.247 115.700 -0.457 0.000 2.359 65 S HA -0.087 4.382 4.470 -0.001 0.000 0.224 65 S C 0.727 175.238 174.600 -0.149 0.000 1.035 65 S CA 0.943 58.987 58.200 -0.260 0.000 1.018 65 S CB -0.293 62.786 63.200 -0.201 0.000 0.876 65 S HN 0.511 nan 8.310 nan 0.000 0.448 66 V N -0.660 119.195 119.914 -0.099 0.000 3.147 66 V HA 0.725 4.845 4.120 -0.001 0.000 0.299 66 V C -1.827 174.233 176.094 -0.056 0.000 1.302 66 V CA -0.210 62.074 62.300 -0.027 0.000 1.015 66 V CB 1.823 33.679 31.823 0.056 0.000 1.086 66 V HN 0.471 nan 8.190 nan 0.000 0.437 67 A N 2.934 125.637 122.820 -0.196 0.000 2.606 67 A HA 1.068 5.387 4.320 -0.001 0.000 0.293 67 A C -0.214 176.853 177.584 -0.863 0.000 1.082 67 A CA 0.098 51.795 52.037 -0.567 0.000 0.685 67 A CB 1.769 20.477 19.000 -0.488 0.000 1.284 67 A HN 2.362 nan 8.150 nan 0.000 0.408 68 G N -0.589 107.281 108.800 -1.550 0.000 2.348 68 G HA2 0.546 4.506 3.960 -0.001 0.000 0.296 68 G HA3 0.546 4.506 3.960 -0.001 0.000 0.296 68 G C -1.956 172.316 174.900 -1.047 0.000 1.258 68 G CA -0.670 43.755 45.100 -1.125 0.000 0.868 68 G HN 1.040 nan 8.290 nan 0.000 0.488 69 H N 0.772 119.825 119.070 -0.028 0.000 2.800 69 H HA 0.512 5.067 4.556 -0.001 0.000 0.322 69 H C -2.478 172.984 175.328 0.222 0.000 0.979 69 H CA -1.350 54.777 56.048 0.132 0.000 1.277 69 H CB 1.877 31.674 29.762 0.058 0.000 1.484 69 H HN 0.236 nan 8.280 nan 0.000 0.512 70 P HA -0.023 nan 4.420 nan 0.000 0.269 70 P C -0.254 177.123 177.300 0.128 0.000 1.209 70 P CA -0.150 63.071 63.100 0.203 0.000 0.776 70 P CB 0.874 32.678 31.700 0.174 0.000 0.876 71 Q N 1.089 120.919 119.800 0.050 0.000 2.252 71 Q HA 0.365 4.705 4.340 -0.001 0.000 0.256 71 Q C -0.285 175.845 176.000 0.216 0.000 1.020 71 Q CA -1.243 54.568 55.803 0.012 0.000 0.913 71 Q CB 0.479 29.106 28.738 -0.185 0.000 1.286 71 Q HN 0.273 nan 8.270 nan 0.000 0.480 72 L N 1.081 122.612 121.223 0.513 0.000 2.578 72 L HA 0.121 4.461 4.340 -0.001 0.000 0.279 72 L C 1.210 178.155 176.870 0.126 0.000 1.227 72 L CA 2.332 57.318 54.840 0.243 0.000 0.900 72 L CB -0.450 41.681 42.059 0.119 0.000 1.144 72 L HN 0.933 nan 8.230 nan 0.000 0.496 73 G N 2.612 111.459 108.800 0.078 0.000 2.184 73 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.264 73 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.264 73 G C 0.298 175.220 174.900 0.036 0.000 0.975 73 G CA 0.462 45.590 45.100 0.047 0.000 0.642 73 G HN 0.770 nan 8.290 nan 0.000 0.536 74 E N 0.890 121.116 120.200 0.043 0.000 2.204 74 E HA 0.607 4.957 4.350 -0.001 0.000 0.276 74 E C 0.807 177.407 176.600 0.001 0.000 0.974 74 E CA -0.051 56.356 56.400 0.012 0.000 0.815 74 E CB 0.954 30.656 29.700 0.004 0.000 1.119 74 E HN 0.427 nan 8.360 nan 0.000 0.393 75 S N 2.642 118.325 115.700 -0.028 0.000 2.617 75 S HA 0.119 4.588 4.470 -0.001 0.000 0.269 75 S C 0.764 175.306 174.600 -0.098 0.000 1.292 75 S CA -0.288 57.891 58.200 -0.035 0.000 1.010 75 S CB 1.030 64.208 63.200 -0.037 0.000 0.944 75 S HN 0.722 nan 8.310 nan 0.000 0.536 76 N N 1.080 119.738 118.700 -0.071 0.000 2.094 76 N HA -0.181 4.558 4.740 -0.001 0.000 0.191 76 N C 1.359 176.558 175.510 -0.518 0.000 1.023 76 N CA 1.757 54.711 53.050 -0.160 0.000 0.857 76 N CB -0.218 38.333 38.487 0.105 0.000 1.013 76 N HN 0.695 nan 8.380 nan 0.000 0.426 77 E N 0.635 120.580 120.200 -0.425 0.000 2.107 77 E HA -0.100 4.249 4.350 -0.001 0.000 0.191 77 E C 1.190 177.548 176.600 -0.405 0.000 0.982 77 E CA 0.818 56.899 56.400 -0.532 0.000 0.809 77 E CB -0.007 29.524 29.700 -0.281 0.000 0.756 77 E HN 0.297 nan 8.360 nan 0.000 0.459 78 D N 0.159 120.398 120.400 -0.268 0.000 2.224 78 D HA -0.048 4.592 4.640 -0.001 0.000 0.205 78 D C 1.780 177.916 176.300 -0.274 0.000 0.965 78 D CA 1.098 54.973 54.000 -0.208 0.000 0.852 78 D CB -0.190 40.539 40.800 -0.119 0.000 0.947 78 D HN 0.179 nan 8.370 nan 0.000 0.494 79 A N 0.807 123.397 122.820 -0.383 0.000 1.865 79 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 79 A C 2.545 179.634 177.584 -0.825 0.000 1.191 79 A CA 1.543 53.278 52.037 -0.504 0.000 0.623 79 A CB -0.952 17.711 19.000 -0.561 0.000 0.826 79 A HN 0.138 nan 8.150 nan 0.000 0.444 80 V N 0.141 119.303 119.914 -1.253 0.000 2.282 80 V HA -0.328 3.791 4.120 -0.001 0.000 0.249 80 V C 2.446 178.360 176.094 -0.300 0.000 1.057 80 V CA 2.303 64.065 62.300 -0.895 0.000 1.032 80 V CB -0.719 30.683 31.823 -0.702 0.000 0.645 80 V HN 0.578 nan 8.190 nan 0.000 0.447 81 I N -0.538 119.875 120.570 -0.262 0.000 2.202 81 I HA -0.248 3.921 4.170 -0.001 0.000 0.242 81 I C 2.744 178.833 176.117 -0.046 0.000 1.091 81 I CA 1.903 63.135 61.300 -0.114 0.000 1.368 81 I CB -0.434 37.502 38.000 -0.106 0.000 1.058 81 I HN 0.229 nan 8.210 nan 0.000 0.410 82 R N 0.707 121.172 120.500 -0.058 0.000 2.091 82 R HA -0.190 4.149 4.340 -0.001 0.000 0.238 82 R C 2.420 178.777 176.300 0.095 0.000 1.136 82 R CA 1.457 57.563 56.100 0.009 0.000 0.959 82 R CB -0.068 30.223 30.300 -0.015 0.000 0.856 82 R HN 0.086 nan 8.270 nan 0.000 0.437 83 R N 0.185 120.768 120.500 0.138 0.000 2.115 83 R HA -0.015 4.324 4.340 -0.001 0.000 0.226 83 R C 2.193 178.605 176.300 0.186 0.000 1.100 83 R CA 0.973 57.226 56.100 0.255 0.000 0.980 83 R CB -1.202 29.364 30.300 0.443 0.000 0.875 83 R HN 0.360 nan 8.270 nan 0.000 0.445 84 C N -0.328 119.044 119.300 0.120 0.000 2.440 84 C HA 0.001 4.460 4.460 -0.001 0.000 0.278 84 C C 2.606 177.629 174.990 0.055 0.000 1.295 84 C CA 0.428 59.490 59.018 0.073 0.000 1.738 84 C CB -0.614 27.158 27.740 0.054 0.000 1.987 84 C HN 0.456 nan 8.230 nan 0.000 0.492 85 R N -0.678 119.864 120.500 0.070 0.000 2.062 85 R HA -0.140 4.200 4.340 -0.001 0.000 0.231 85 R C 2.259 178.611 176.300 0.086 0.000 1.136 85 R CA 1.815 57.954 56.100 0.065 0.000 0.948 85 R CB -0.607 29.733 30.300 0.067 0.000 0.845 85 R HN 0.630 nan 8.270 nan 0.000 0.430 86 Y N 1.752 122.059 120.300 0.012 0.000 2.145 86 Y HA -0.197 4.353 4.550 -0.001 0.000 0.286 86 Y C 1.715 177.617 175.900 0.003 0.000 1.145 86 Y CA 1.708 59.815 58.100 0.011 0.000 1.148 86 Y CB 0.043 38.515 38.460 0.021 0.000 0.981 86 Y HN 0.066 nan 8.280 nan 0.000 0.507 87 E N -0.842 119.295 120.200 -0.105 0.000 2.190 87 E HA 0.047 4.396 4.350 -0.001 0.000 0.191 87 E C 1.582 178.078 176.600 -0.173 0.000 0.978 87 E CA 0.973 57.250 56.400 -0.205 0.000 0.839 87 E CB 0.168 29.847 29.700 -0.035 0.000 0.787 87 E HN 0.442 nan 8.360 nan 0.000 0.473 88 L N -1.175 119.983 121.223 -0.109 0.000 2.920 88 L HA 0.322 4.662 4.340 -0.001 0.000 0.257 88 L C 1.179 177.997 176.870 -0.086 0.000 1.150 88 L CA 0.107 54.877 54.840 -0.117 0.000 0.959 88 L CB 0.785 42.783 42.059 -0.102 0.000 1.321 88 L HN 0.173 nan 8.230 nan 0.000 0.555 89 G N 1.665 110.429 108.800 -0.059 0.000 2.233 89 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.270 89 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.270 89 G C 0.030 174.928 174.900 -0.004 0.000 1.011 89 G CA 0.718 45.801 45.100 -0.028 0.000 0.762 89 G HN 0.200 nan 8.290 nan 0.000 0.511 90 V N 0.080 119.997 119.914 0.005 0.000 2.483 90 V HA 0.613 4.732 4.120 -0.001 0.000 0.295 90 V C 0.113 176.232 176.094 0.041 0.000 1.035 90 V CA -1.101 61.217 62.300 0.030 0.000 0.896 90 V CB 1.660 33.510 31.823 0.045 0.000 0.986 90 V HN 0.296 nan 8.190 nan 0.000 0.447 91 E N 5.729 125.956 120.200 0.045 0.000 2.349 91 E HA 0.479 4.828 4.350 -0.001 0.000 0.265 91 E C -0.267 176.370 176.600 0.061 0.000 1.064 91 E CA -0.055 56.372 56.400 0.044 0.000 0.886 91 E CB 1.932 31.654 29.700 0.036 0.000 1.036 91 E HN 0.752 nan 8.360 nan 0.000 0.413 92 I N -2.935 117.669 120.570 0.058 0.000 3.264 92 I HA 0.500 4.669 4.170 -0.001 0.000 0.315 92 I C 0.172 176.335 176.117 0.076 0.000 1.154 92 I CA -1.100 60.249 61.300 0.081 0.000 0.962 92 I CB 1.995 40.044 38.000 0.082 0.000 1.265 92 I HN 0.350 nan 8.210 nan 0.000 0.463 93 T N -0.597 114.022 114.554 0.109 0.000 2.828 93 T HA 0.441 4.790 4.350 -0.001 0.000 0.290 93 T C -2.574 172.184 174.700 0.097 0.000 1.019 93 T CA -1.478 60.686 62.100 0.106 0.000 1.031 93 T CB 0.243 69.199 68.868 0.147 0.000 1.001 93 T HN 0.480 nan 8.240 nan 0.000 0.531 94 P HA 0.189 nan 4.420 nan 0.000 0.260 94 P C -2.366 175.001 177.300 0.111 0.000 1.185 94 P CA -0.749 62.391 63.100 0.065 0.000 0.763 94 P CB -0.697 31.039 31.700 0.061 0.000 0.776 95 P HA -0.004 nan 4.420 nan 0.000 0.263 95 P C -0.151 177.319 177.300 0.283 0.000 1.195 95 P CA 0.367 63.548 63.100 0.134 0.000 0.762 95 P CB 0.382 32.016 31.700 -0.111 0.000 0.799 96 E N 2.516 122.925 120.200 0.349 0.000 2.249 96 E HA 0.231 4.581 4.350 -0.001 0.000 0.280 96 E C -0.499 176.285 176.600 0.307 0.000 1.016 96 E CA -0.657 55.938 56.400 0.325 0.000 0.830 96 E CB 0.734 30.642 29.700 0.346 0.000 1.081 96 E HN 0.264 nan 8.360 nan 0.000 0.395 97 S N 4.279 120.086 115.700 0.178 0.000 2.510 97 S HA 0.144 4.614 4.470 -0.001 0.000 0.279 97 S C 0.909 175.478 174.600 -0.051 0.000 1.284 97 S CA -0.380 57.767 58.200 -0.088 0.000 1.059 97 S CB 0.132 63.279 63.200 -0.088 0.000 0.901 97 S HN 0.584 nan 8.310 nan 0.000 0.491 98 I N 2.148 122.657 120.570 -0.101 0.000 4.456 98 I HA 0.470 4.640 4.170 -0.001 0.000 0.329 98 I C -0.594 175.525 176.117 0.004 0.000 1.313 98 I CA -0.292 60.984 61.300 -0.039 0.000 1.205 98 I CB 0.587 38.557 38.000 -0.051 0.000 1.179 98 I HN 0.587 nan 8.210 nan 0.000 0.419 99 Y N 3.958 124.162 120.300 -0.160 0.000 2.583 99 Y HA 0.437 4.987 4.550 -0.001 0.000 0.303 99 Y C -2.605 173.253 175.900 -0.071 0.000 1.108 99 Y CA -2.954 55.090 58.100 -0.092 0.000 1.252 99 Y CB 0.508 38.910 38.460 -0.096 0.000 1.114 99 Y HN -0.054 nan 8.280 nan 0.000 0.594 100 P HA -0.058 nan 4.420 nan 0.000 0.223 100 P C 0.597 177.930 177.300 0.054 0.000 1.151 100 P CA 1.444 64.545 63.100 0.002 0.000 0.787 100 P CB 0.396 32.102 31.700 0.009 0.000 0.788 101 D N -1.655 118.835 120.400 0.151 0.000 2.368 101 D HA -0.015 4.625 4.640 -0.001 0.000 0.218 101 D C 0.223 176.532 176.300 0.016 0.000 1.112 101 D CA -0.837 53.226 54.000 0.104 0.000 0.834 101 D CB -0.930 39.962 40.800 0.154 0.000 0.953 101 D HN 0.037 nan 8.370 nan 0.000 0.505 102 F N 2.452 122.156 119.950 -0.410 0.000 2.578 102 F HA 0.271 4.797 4.527 -0.001 0.000 0.376 102 F C 0.360 176.024 175.800 -0.226 0.000 1.085 102 F CA -0.189 57.410 58.000 -0.668 0.000 1.260 102 F CB 0.498 38.854 39.000 -1.074 0.000 1.095 102 F HN -0.208 nan 8.300 nan 0.000 0.573 103 R N 6.406 126.394 120.500 -0.854 0.000 2.533 103 R HA 0.322 4.661 4.340 -0.001 0.000 0.288 103 R C -2.022 173.844 176.300 -0.723 0.000 1.039 103 R CA -0.686 55.029 56.100 -0.641 0.000 0.909 103 R CB 1.800 31.920 30.300 -0.300 0.000 1.195 103 R HN 0.817 nan 8.270 nan 0.000 0.438 104 Y N 0.516 120.393 120.300 -0.704 0.000 2.571 104 Y HA 0.624 5.173 4.550 -0.001 0.000 0.341 104 Y C -1.725 174.060 175.900 -0.191 0.000 1.076 104 Y CA -1.156 56.681 58.100 -0.439 0.000 1.029 104 Y CB 1.602 39.819 38.460 -0.404 0.000 1.308 104 Y HN 0.557 nan 8.280 nan 0.000 0.461 105 R N 2.777 123.209 120.500 -0.113 0.000 2.628 105 R HA 0.933 5.272 4.340 -0.001 0.000 0.288 105 R C -1.885 174.545 176.300 0.216 0.000 0.980 105 R CA -0.746 55.296 56.100 -0.097 0.000 0.891 105 R CB 1.855 32.122 30.300 -0.056 0.000 1.188 105 R HN 1.223 nan 8.270 nan 0.000 0.450 106 A N 2.036 125.036 122.820 0.300 0.000 2.594 106 A HA 0.498 4.817 4.320 -0.001 0.000 0.296 106 A C -1.386 176.523 177.584 0.541 0.000 1.061 106 A CA -0.705 51.630 52.037 0.497 0.000 0.689 106 A CB 2.052 21.481 19.000 0.714 0.000 1.280 106 A HN 0.574 nan 8.150 nan 0.000 0.406 107 T N 2.279 117.073 114.554 0.399 0.000 2.797 107 T HA 0.535 4.884 4.350 -0.001 0.000 0.279 107 T C -0.372 174.346 174.700 0.031 0.000 0.991 107 T CA -0.396 61.804 62.100 0.168 0.000 0.979 107 T CB 1.125 70.042 68.868 0.083 0.000 0.943 107 T HN 0.797 nan 8.240 nan 0.000 0.444 108 D N 2.885 122.975 120.400 -0.517 0.000 2.387 108 D HA 0.208 4.847 4.640 -0.001 0.000 0.251 108 D C -1.906 174.090 176.300 -0.508 0.000 1.141 108 D CA -2.191 51.122 54.000 -1.145 0.000 0.987 108 D CB 1.010 40.543 40.800 -2.112 0.000 1.116 108 D HN 0.094 nan 8.370 nan 0.000 0.491 109 P HA -0.073 nan 4.420 nan 0.000 0.226 109 P C 0.893 178.100 177.300 -0.156 0.000 1.146 109 P CA 1.280 64.270 63.100 -0.183 0.000 0.773 109 P CB 0.176 31.801 31.700 -0.124 0.000 0.772 110 S N -2.211 113.368 115.700 -0.203 0.000 2.559 110 S HA 0.389 4.858 4.470 -0.001 0.000 0.226 110 S C 1.397 175.924 174.600 -0.122 0.000 1.000 110 S CA 0.437 58.557 58.200 -0.132 0.000 0.948 110 S CB -0.489 62.640 63.200 -0.118 0.000 0.870 110 S HN 0.227 nan 8.310 nan 0.000 0.497 111 G N 1.309 110.018 108.800 -0.152 0.000 2.179 111 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.220 111 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.220 111 G C -0.070 174.763 174.900 -0.111 0.000 0.990 111 G CA -0.048 44.988 45.100 -0.106 0.000 0.646 111 G HN 0.469 nan 8.290 nan 0.000 0.517 112 I N 1.832 122.299 120.570 -0.170 0.000 2.598 112 I HA 0.259 4.429 4.170 -0.001 0.000 0.284 112 I C 1.045 177.116 176.117 -0.077 0.000 1.140 112 I CA -0.204 61.023 61.300 -0.122 0.000 1.420 112 I CB 0.887 38.806 38.000 -0.134 0.000 1.387 112 I HN -0.087 nan 8.210 nan 0.000 0.553 113 V N 7.100 127.031 119.914 0.028 0.000 2.539 113 V HA 0.301 4.420 4.120 -0.001 0.000 0.292 113 V C 0.380 176.609 176.094 0.225 0.000 1.045 113 V CA -0.697 61.672 62.300 0.115 0.000 0.945 113 V CB 1.815 33.679 31.823 0.068 0.000 0.993 113 V HN 0.622 nan 8.190 nan 0.000 0.464 114 E N 3.212 123.605 120.200 0.322 0.000 2.187 114 E HA 0.378 4.727 4.350 -0.001 0.000 0.268 114 E C -1.158 175.363 176.600 -0.131 0.000 0.896 114 E CA -0.550 55.989 56.400 0.231 0.000 0.766 114 E CB 2.074 31.980 29.700 0.344 0.000 1.142 114 E HN 0.582 nan 8.360 nan 0.000 0.408 115 N N 3.210 121.748 118.700 -0.269 0.000 2.576 115 N HA 0.144 4.883 4.740 -0.001 0.000 0.269 115 N C -1.421 173.699 175.510 -0.650 0.000 1.058 115 N CA -0.131 52.674 53.050 -0.408 0.000 0.860 115 N CB 0.756 39.116 38.487 -0.211 0.000 1.249 115 N HN 0.326 nan 8.380 nan 0.000 0.525 116 E N 1.012 120.789 120.200 -0.704 0.000 2.367 116 E HA 0.370 4.720 4.350 -0.001 0.000 0.273 116 E C -0.853 175.505 176.600 -0.404 0.000 0.903 116 E CA -1.062 54.972 56.400 -0.609 0.000 0.764 116 E CB 2.407 31.777 29.700 -0.550 0.000 1.252 116 E HN 0.069 nan 8.360 nan 0.000 0.446 117 V N 1.402 121.164 119.914 -0.253 0.000 2.334 117 V HA 0.136 4.255 4.120 -0.001 0.000 0.267 117 V C -0.423 175.639 176.094 -0.053 0.000 1.040 117 V CA -0.470 61.744 62.300 -0.144 0.000 0.866 117 V CB 0.792 32.573 31.823 -0.071 0.000 1.019 117 V HN 0.780 nan 8.190 nan 0.000 0.468 118 C N 9.104 128.385 119.300 -0.032 0.000 3.188 118 C HA 0.464 4.924 4.460 -0.001 0.000 0.230 118 C C -2.393 172.714 174.990 0.194 0.000 1.239 118 C CA -2.087 57.007 59.018 0.126 0.000 1.494 118 C CB 0.401 28.268 27.740 0.213 0.000 1.798 118 C HN 0.687 nan 8.230 nan 0.000 0.458 119 P HA 0.112 nan 4.420 nan 0.000 0.265 119 P C -0.432 176.861 177.300 -0.013 0.000 1.193 119 P CA 0.688 63.801 63.100 0.023 0.000 0.765 119 P CB 0.816 32.537 31.700 0.035 0.000 0.823 120 V N 4.591 124.395 119.914 -0.182 0.000 2.483 120 V HA 0.449 4.568 4.120 -0.001 0.000 0.295 120 V C 0.164 176.087 176.094 -0.285 0.000 1.035 120 V CA -0.259 62.022 62.300 -0.031 0.000 0.896 120 V CB 0.698 32.555 31.823 0.057 0.000 0.986 120 V HN 0.355 nan 8.190 nan 0.000 0.447 121 F N 1.544 121.617 119.950 0.205 0.000 2.598 121 F HA 0.888 5.415 4.527 -0.001 0.000 0.327 121 F C 0.344 176.220 175.800 0.127 0.000 1.057 121 F CA -0.801 57.285 58.000 0.144 0.000 0.957 121 F CB 1.966 41.038 39.000 0.119 0.000 1.278 121 F HN 0.582 nan 8.300 nan 0.000 0.484 122 A N 0.681 123.609 122.820 0.179 0.000 2.414 122 A HA 0.979 5.299 4.320 -0.001 0.000 0.306 122 A C -1.323 176.108 177.584 -0.255 0.000 1.054 122 A CA -0.309 51.624 52.037 -0.174 0.000 0.724 122 A CB 1.404 20.002 19.000 -0.671 0.000 1.267 122 A HN 1.227 nan 8.150 nan 0.000 0.418 123 A N 1.530 124.205 122.820 -0.241 0.000 2.583 123 A HA 0.888 5.208 4.320 -0.001 0.000 0.289 123 A C -0.947 176.779 177.584 0.236 0.000 1.151 123 A CA -0.764 51.323 52.037 0.083 0.000 0.695 123 A CB 1.220 20.303 19.000 0.138 0.000 1.290 123 A HN 0.735 nan 8.150 nan 0.000 0.419 124 R N 0.728 121.442 120.500 0.356 0.000 2.514 124 R HA 0.547 4.887 4.340 -0.001 0.000 0.301 124 R C -0.387 176.048 176.300 0.226 0.000 0.962 124 R CA -0.202 56.102 56.100 0.341 0.000 0.882 124 R CB 1.826 32.317 30.300 0.318 0.000 1.143 124 R HN 0.951 nan 8.270 nan 0.000 0.452 125 T N -1.387 113.302 114.554 0.225 0.000 2.913 125 T HA 0.132 4.481 4.350 -0.001 0.000 0.297 125 T C 1.059 175.824 174.700 0.107 0.000 1.029 125 T CA -0.319 61.881 62.100 0.166 0.000 1.104 125 T CB 1.154 70.149 68.868 0.212 0.000 0.964 125 T HN 0.720 nan 8.240 nan 0.000 0.532 126 T N -2.198 112.405 114.554 0.081 0.000 3.209 126 T HA 0.432 4.782 4.350 -0.001 0.000 0.295 126 T C 0.335 175.059 174.700 0.040 0.000 0.977 126 T CA -0.030 62.102 62.100 0.052 0.000 0.922 126 T CB -0.397 68.500 68.868 0.049 0.000 1.152 126 T HN 1.052 nan 8.240 nan 0.000 0.527 127 S N 0.269 115.998 115.700 0.048 0.000 2.625 127 S HA 0.831 5.301 4.470 -0.001 0.000 0.271 127 S C -0.264 174.365 174.600 0.050 0.000 1.161 127 S CA -0.567 57.657 58.200 0.039 0.000 0.820 127 S CB 1.177 64.399 63.200 0.036 0.000 1.137 127 S HN 0.720 nan 8.310 nan 0.000 0.470 128 A N 0.874 123.719 122.820 0.041 0.000 2.386 128 A HA 0.588 4.908 4.320 -0.001 0.000 0.246 128 A C 0.048 177.662 177.584 0.051 0.000 1.089 128 A CA -0.439 51.629 52.037 0.052 0.000 0.790 128 A CB -0.447 18.578 19.000 0.041 0.000 1.042 128 A HN 0.838 nan 8.150 nan 0.000 0.497 129 L N -0.015 121.238 121.223 0.049 0.000 2.375 129 L HA 0.454 4.794 4.340 -0.001 0.000 0.271 129 L C 0.248 177.097 176.870 -0.035 0.000 1.107 129 L CA -0.134 54.688 54.840 -0.029 0.000 0.806 129 L CB 0.872 42.824 42.059 -0.178 0.000 1.146 129 L HN 0.760 nan 8.230 nan 0.000 0.447 130 Q N 2.707 122.472 119.800 -0.058 0.000 3.244 130 Q HA 0.353 4.692 4.340 -0.001 0.000 0.249 130 Q C -0.848 175.104 176.000 -0.080 0.000 0.951 130 Q CA -0.229 55.547 55.803 -0.046 0.000 0.740 130 Q CB 0.479 29.202 28.738 -0.025 0.000 1.334 130 Q HN 0.339 nan 8.270 nan 0.000 0.448 131 I N 1.677 122.190 120.570 -0.095 0.000 2.826 131 I HA -0.080 4.090 4.170 -0.001 0.000 0.295 131 I C 0.631 176.686 176.117 -0.103 0.000 1.213 131 I CA 0.425 61.657 61.300 -0.112 0.000 1.436 131 I CB 0.077 38.042 38.000 -0.059 0.000 1.348 131 I HN 0.545 nan 8.210 nan 0.000 0.570 132 N N 5.660 124.267 118.700 -0.155 0.000 2.406 132 N HA 0.045 4.785 4.740 -0.001 0.000 0.251 132 N C 0.335 175.763 175.510 -0.136 0.000 1.069 132 N CA -0.422 52.514 53.050 -0.190 0.000 0.947 132 N CB 0.768 39.030 38.487 -0.374 0.000 1.111 132 N HN 0.418 nan 8.380 nan 0.000 0.497 133 D N 1.385 121.732 120.400 -0.087 0.000 2.349 133 D HA -0.029 4.611 4.640 -0.001 0.000 0.224 133 D C 0.197 176.462 176.300 -0.059 0.000 1.029 133 D CA 0.305 54.268 54.000 -0.062 0.000 0.879 133 D CB 0.217 40.995 40.800 -0.036 0.000 0.906 133 D HN 0.389 nan 8.370 nan 0.000 0.528 134 D N 0.416 120.772 120.400 -0.073 0.000 2.348 134 D HA -0.064 4.575 4.640 -0.001 0.000 0.216 134 D C 1.313 177.596 176.300 -0.029 0.000 0.970 134 D CA 0.654 54.631 54.000 -0.037 0.000 0.889 134 D CB 0.372 41.163 40.800 -0.015 0.000 0.912 134 D HN 0.327 nan 8.370 nan 0.000 0.524 135 E N -0.387 119.771 120.200 -0.071 0.000 2.414 135 E HA 0.133 4.482 4.350 -0.001 0.000 0.208 135 E C 0.090 176.652 176.600 -0.063 0.000 0.820 135 E CA 0.266 56.635 56.400 -0.051 0.000 1.143 135 E CB 1.944 31.587 29.700 -0.095 0.000 1.150 135 E HN -0.037 nan 8.360 nan 0.000 0.540 136 V N 3.119 122.981 119.914 -0.087 0.000 2.577 136 V HA 0.231 4.350 4.120 -0.001 0.000 0.303 136 V C 0.681 176.719 176.094 -0.092 0.000 1.042 136 V CA -0.289 61.951 62.300 -0.099 0.000 0.872 136 V CB 1.691 33.455 31.823 -0.099 0.000 0.998 136 V HN 0.179 nan 8.190 nan 0.000 0.423 137 M N 0.283 119.799 119.600 -0.140 0.000 2.367 137 M HA 0.573 5.052 4.480 -0.001 0.000 0.256 137 M C -0.179 176.048 176.300 -0.122 0.000 1.091 137 M CA 0.603 55.832 55.300 -0.119 0.000 1.049 137 M CB 0.839 33.357 32.600 -0.137 0.000 1.406 137 M HN 0.526 nan 8.290 nan 0.000 0.498 138 D N 0.277 120.570 120.400 -0.177 0.000 2.663 138 D HA 0.393 5.032 4.640 -0.001 0.000 0.233 138 D C -1.977 174.279 176.300 -0.074 0.000 1.240 138 D CA -0.216 53.692 54.000 -0.154 0.000 0.774 138 D CB 1.966 42.627 40.800 -0.231 0.000 1.443 138 D HN 0.282 nan 8.370 nan 0.000 0.441 139 Y N -0.281 120.026 120.300 0.012 0.000 2.655 139 Y HA 0.782 5.332 4.550 -0.000 0.000 0.336 139 Y C -1.495 174.479 175.900 0.124 0.000 1.154 139 Y CA -0.873 57.254 58.100 0.046 0.000 1.055 139 Y CB 1.307 39.662 38.460 -0.175 0.000 1.295 139 Y HN 0.131 nan 8.280 nan 0.000 0.465 140 Q N 0.902 120.768 119.800 0.110 0.000 2.315 140 Q HA 0.402 4.742 4.340 -0.001 0.000 0.273 140 Q C -2.345 173.606 176.000 -0.081 0.000 1.053 140 Q CA -0.850 54.931 55.803 -0.036 0.000 0.817 140 Q CB 1.906 30.585 28.738 -0.097 0.000 1.326 140 Q HN 0.813 nan 8.270 nan 0.000 0.423 141 W N 3.357 124.736 121.300 0.132 0.000 2.338 141 W HA 0.608 5.268 4.660 -0.001 0.000 0.307 141 W C -0.276 176.258 176.519 0.024 0.000 1.167 141 W CA -0.213 57.181 57.345 0.083 0.000 1.208 141 W CB 0.912 30.432 29.460 0.101 0.000 1.228 141 W HN 0.641 nan 8.180 nan 0.000 0.499 142 C N 0.153 119.602 119.300 0.248 0.000 3.340 142 C HA 0.460 4.920 4.460 -0.001 0.000 0.333 142 C C -0.780 174.284 174.990 0.123 0.000 1.464 142 C CA -1.197 57.900 59.018 0.131 0.000 1.337 142 C CB 1.138 28.897 27.740 0.032 0.000 1.740 142 C HN 0.419 nan 8.230 nan 0.000 0.450 143 D N 1.153 121.603 120.400 0.083 0.000 2.312 143 D HA 0.314 4.954 4.640 -0.001 0.000 0.252 143 D C 0.855 177.190 176.300 0.060 0.000 1.150 143 D CA -0.371 53.680 54.000 0.084 0.000 0.870 143 D CB 1.013 41.852 40.800 0.064 0.000 1.153 143 D HN 0.547 nan 8.370 nan 0.000 0.457 144 L N 3.653 124.938 121.223 0.103 0.000 2.013 144 L HA -0.255 4.084 4.340 -0.001 0.000 0.212 144 L C 1.996 178.853 176.870 -0.022 0.000 1.073 144 L CA 2.245 57.140 54.840 0.091 0.000 0.753 144 L CB -0.711 41.471 42.059 0.206 0.000 0.890 144 L HN 0.491 nan 8.230 nan 0.000 0.432 145 A N -1.050 121.738 122.820 -0.054 0.000 1.978 145 A HA -0.242 4.078 4.320 -0.001 0.000 0.220 145 A C 1.990 179.399 177.584 -0.292 0.000 1.170 145 A CA 1.981 53.889 52.037 -0.215 0.000 0.636 145 A CB -0.824 18.084 19.000 -0.154 0.000 0.810 145 A HN 0.600 nan 8.150 nan 0.000 0.448 146 D N -0.353 119.998 120.400 -0.082 0.000 2.097 146 D HA -0.080 4.560 4.640 -0.001 0.000 0.197 146 D C 2.144 178.416 176.300 -0.046 0.000 0.984 146 D CA 1.411 55.413 54.000 0.004 0.000 0.826 146 D CB -0.470 40.347 40.800 0.028 0.000 0.973 146 D HN 0.217 nan 8.370 nan 0.000 0.460 147 V N 1.419 121.280 119.914 -0.087 0.000 2.287 147 V HA -0.232 3.887 4.120 -0.001 0.000 0.248 147 V C 2.622 178.586 176.094 -0.217 0.000 1.053 147 V CA 1.284 63.490 62.300 -0.157 0.000 1.027 147 V CB -0.569 31.179 31.823 -0.126 0.000 0.646 147 V HN 0.202 nan 8.190 nan 0.000 0.447 148 L N -0.981 120.127 121.223 -0.192 0.000 2.201 148 L HA -0.159 4.181 4.340 -0.001 0.000 0.212 148 L C 2.382 179.162 176.870 -0.150 0.000 1.105 148 L CA 1.501 56.219 54.840 -0.202 0.000 0.775 148 L CB -0.850 41.085 42.059 -0.206 0.000 0.913 148 L HN 0.454 nan 8.230 nan 0.000 0.440 149 H N -0.476 118.545 119.070 -0.081 0.000 2.363 149 H HA -0.068 4.488 4.556 -0.001 0.000 0.301 149 H C 2.374 177.663 175.328 -0.065 0.000 1.074 149 H CA 0.751 56.763 56.048 -0.060 0.000 1.354 149 H CB -0.069 29.670 29.762 -0.039 0.000 1.397 149 H HN 0.342 nan 8.280 nan 0.000 0.516 150 G N 0.863 109.694 108.800 0.051 0.000 2.446 150 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.217 150 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.217 150 G C 1.654 176.580 174.900 0.042 0.000 1.168 150 G CA 1.003 46.142 45.100 0.065 0.000 0.771 150 G HN 0.290 nan 8.290 nan 0.000 0.551 151 I N 1.009 121.435 120.570 -0.240 0.000 2.163 151 I HA -0.156 4.013 4.170 -0.001 0.000 0.243 151 I C 2.291 178.357 176.117 -0.086 0.000 1.085 151 I CA 1.332 62.449 61.300 -0.306 0.000 1.347 151 I CB -0.210 37.535 38.000 -0.426 0.000 1.044 151 I HN 0.085 nan 8.210 nan 0.000 0.408 152 D N 1.003 121.375 120.400 -0.047 0.000 2.117 152 D HA -0.132 4.508 4.640 -0.001 0.000 0.197 152 D C 2.206 178.509 176.300 0.005 0.000 0.987 152 D CA 1.570 55.568 54.000 -0.003 0.000 0.829 152 D CB -0.169 40.652 40.800 0.036 0.000 0.961 152 D HN 0.361 nan 8.370 nan 0.000 0.460 153 A N 0.255 123.075 122.820 0.001 0.000 1.854 153 A HA -0.029 4.290 4.320 -0.001 0.000 0.214 153 A C 1.490 179.033 177.584 -0.069 0.000 1.192 153 A CA 1.798 53.830 52.037 -0.007 0.000 0.611 153 A CB -0.304 18.692 19.000 -0.006 0.000 0.832 153 A HN 0.301 nan 8.150 nan 0.000 0.442 154 T N -3.527 110.891 114.554 -0.227 0.000 3.410 154 T HA 0.443 4.793 4.350 -0.001 0.000 0.328 154 T C -2.135 172.068 174.700 -0.829 0.000 1.567 154 T CA -1.220 60.402 62.100 -0.797 0.000 1.626 154 T CB 1.399 69.537 68.868 -1.216 0.000 0.939 154 T HN 0.177 nan 8.240 nan 0.000 0.656 155 P HA -0.064 nan 4.420 nan 0.000 0.225 155 P C 1.509 178.786 177.300 -0.038 0.000 1.148 155 P CA 0.707 63.778 63.100 -0.048 0.000 0.779 155 P CB -0.203 31.514 31.700 0.028 0.000 0.780 156 W N -0.507 120.847 121.300 0.090 0.000 2.699 156 W HA 0.342 5.002 4.660 -0.001 0.000 0.249 156 W C 1.127 177.611 176.519 -0.058 0.000 1.280 156 W CA 0.351 57.718 57.345 0.036 0.000 1.345 156 W CB -1.407 28.068 29.460 0.025 0.000 1.128 156 W HN -0.066 nan 8.180 nan 0.000 0.642 157 A N 0.146 122.674 122.820 -0.487 0.000 2.302 157 A HA 0.337 4.656 4.320 -0.001 0.000 0.219 157 A C -0.390 176.660 177.584 -0.890 0.000 1.243 157 A CA 0.245 51.883 52.037 -0.665 0.000 0.856 157 A CB -0.801 17.469 19.000 -1.216 0.000 0.893 157 A HN 0.158 nan 8.150 nan 0.000 0.491 158 F N -1.546 118.352 119.950 -0.087 0.000 2.613 158 F HA 0.456 4.983 4.527 0.000 0.000 0.314 158 F C 0.716 176.371 175.800 -0.243 0.000 1.075 158 F CA -0.883 57.031 58.000 -0.144 0.000 0.945 158 F CB 1.193 40.066 39.000 -0.211 0.000 1.310 158 F HN -0.035 nan 8.300 nan 0.000 0.467 159 S N 2.425 117.929 115.700 -0.325 0.000 2.560 159 S HA 0.147 4.617 4.470 -0.001 0.000 0.284 159 S C -1.691 172.526 174.600 -0.639 0.000 1.327 159 S CA -0.804 56.900 58.200 -0.827 0.000 1.055 159 S CB 0.882 62.884 63.200 -1.997 0.000 0.868 159 S HN 0.479 nan 8.310 nan 0.000 0.506 160 P HA -0.024 nan 4.420 nan 0.000 0.223 160 P C 1.273 178.441 177.300 -0.221 0.000 1.151 160 P CA 1.066 64.063 63.100 -0.170 0.000 0.787 160 P CB -0.280 31.438 31.700 0.030 0.000 0.788 161 W N -0.087 120.946 121.300 -0.446 0.000 2.381 161 W HA -0.021 4.638 4.660 -0.001 0.000 0.301 161 W C 2.306 178.631 176.519 -0.323 0.000 1.205 161 W CA 0.806 57.824 57.345 -0.546 0.000 1.285 161 W CB -1.788 27.188 29.460 -0.805 0.000 1.133 161 W HN -0.207 nan 8.180 nan 0.000 0.521 162 M N 1.093 120.418 119.600 -0.458 0.000 2.108 162 M HA -0.203 4.277 4.480 -0.001 0.000 0.261 162 M C 1.703 177.978 176.300 -0.043 0.000 1.066 162 M CA 2.352 57.508 55.300 -0.240 0.000 1.107 162 M CB -0.410 31.892 32.600 -0.497 0.000 1.356 162 M HN 0.042 nan 8.290 nan 0.000 0.406 163 V N 0.869 120.703 119.914 -0.132 0.000 2.307 163 V HA -0.297 3.823 4.120 -0.001 0.000 0.245 163 V C 2.382 178.466 176.094 -0.017 0.000 1.045 163 V CA 2.059 64.320 62.300 -0.067 0.000 1.024 163 V CB -0.695 31.104 31.823 -0.040 0.000 0.651 163 V HN 0.542 nan 8.190 nan 0.000 0.449 164 M N -0.558 119.039 119.600 -0.004 0.000 2.108 164 M HA -0.260 4.220 4.480 -0.001 0.000 0.261 164 M C 2.356 178.642 176.300 -0.023 0.000 1.066 164 M CA 1.993 57.329 55.300 0.059 0.000 1.107 164 M CB -0.506 32.229 32.600 0.225 0.000 1.356 164 M HN 0.327 nan 8.290 nan 0.000 0.406 165 Q N -0.273 119.413 119.800 -0.190 0.000 2.084 165 Q HA -0.113 4.227 4.340 -0.001 0.000 0.202 165 Q C 2.194 178.133 176.000 -0.101 0.000 0.978 165 Q CA 1.595 57.296 55.803 -0.171 0.000 0.844 165 Q CB -0.305 28.384 28.738 -0.082 0.000 0.898 165 Q HN 0.611 nan 8.270 nan 0.000 0.426 166 A N 0.745 123.530 122.820 -0.058 0.000 2.066 166 A HA -0.086 4.234 4.320 -0.001 0.000 0.218 166 A C 1.975 179.471 177.584 -0.147 0.000 1.157 166 A CA 1.429 53.359 52.037 -0.178 0.000 0.670 166 A CB -0.348 18.643 19.000 -0.015 0.000 0.804 166 A HN 0.442 nan 8.150 nan 0.000 0.453 167 T N -1.891 112.615 114.554 -0.080 0.000 3.122 167 T HA 0.103 4.452 4.350 -0.001 0.000 0.250 167 T C 0.464 175.117 174.700 -0.077 0.000 1.067 167 T CA -0.263 61.797 62.100 -0.066 0.000 0.966 167 T CB -0.485 68.371 68.868 -0.020 0.000 1.002 167 T HN 0.400 nan 8.240 nan 0.000 0.542 168 N N 2.348 120.974 118.700 -0.123 0.000 2.411 168 N HA 0.053 4.793 4.740 -0.001 0.000 0.259 168 N C 1.670 177.031 175.510 -0.248 0.000 1.103 168 N CA -0.338 52.579 53.050 -0.221 0.000 0.954 168 N CB 0.890 39.102 38.487 -0.459 0.000 1.085 168 N HN 0.353 nan 8.380 nan 0.000 0.485 169 R N 4.259 124.643 120.500 -0.193 0.000 2.096 169 R HA -0.209 4.130 4.340 -0.001 0.000 0.240 169 R C 0.421 176.609 176.300 -0.186 0.000 1.139 169 R CA 1.917 57.922 56.100 -0.160 0.000 0.952 169 R CB -0.224 30.006 30.300 -0.116 0.000 0.854 169 R HN 0.559 nan 8.270 nan 0.000 0.436 170 E N 1.216 121.280 120.200 -0.227 0.000 2.076 170 E HA 0.021 4.371 4.350 -0.001 0.000 0.190 170 E C 2.175 178.640 176.600 -0.224 0.000 0.979 170 E CA 1.224 57.503 56.400 -0.201 0.000 0.807 170 E CB -0.315 29.271 29.700 -0.190 0.000 0.761 170 E HN 0.526 nan 8.360 nan 0.000 0.454 171 A N 1.512 124.141 122.820 -0.319 0.000 1.908 171 A HA -0.251 4.069 4.320 -0.001 0.000 0.218 171 A C 2.173 179.578 177.584 -0.297 0.000 1.181 171 A CA 1.756 53.614 52.037 -0.298 0.000 0.627 171 A CB -0.486 18.321 19.000 -0.322 0.000 0.818 171 A HN 0.089 nan 8.150 nan 0.000 0.445 172 R N -0.561 119.769 120.500 -0.284 0.000 2.083 172 R HA -0.161 4.178 4.340 -0.001 0.000 0.237 172 R C 2.322 178.515 176.300 -0.178 0.000 1.137 172 R CA 2.009 57.959 56.100 -0.249 0.000 0.951 172 R CB -0.259 29.920 30.300 -0.201 0.000 0.851 172 R HN 0.557 nan 8.270 nan 0.000 0.434 173 K N -0.041 120.270 120.400 -0.149 0.000 2.057 173 K HA -0.159 4.161 4.320 -0.001 0.000 0.207 173 K C 2.212 178.754 176.600 -0.096 0.000 1.049 173 K CA 1.489 57.710 56.287 -0.110 0.000 0.931 173 K CB 0.031 32.472 32.500 -0.098 0.000 0.714 173 K HN 0.016 nan 8.250 nan 0.000 0.440 174 R N 0.376 120.816 120.500 -0.100 0.000 2.091 174 R HA -0.092 4.248 4.340 -0.001 0.000 0.238 174 R C 2.168 178.458 176.300 -0.016 0.000 1.136 174 R CA 1.470 57.542 56.100 -0.046 0.000 0.959 174 R CB -0.318 29.961 30.300 -0.035 0.000 0.856 174 R HN 0.176 nan 8.270 nan 0.000 0.437 175 L N 0.036 121.198 121.223 -0.101 0.000 2.131 175 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 175 L C 2.135 178.956 176.870 -0.081 0.000 1.092 175 L CA 1.239 56.026 54.840 -0.088 0.000 0.759 175 L CB -0.438 41.547 42.059 -0.123 0.000 0.903 175 L HN 0.207 nan 8.230 nan 0.000 0.435 176 S N 0.398 116.059 115.700 -0.066 0.000 2.399 176 S HA -0.175 4.294 4.470 -0.001 0.000 0.231 176 S C 2.256 176.802 174.600 -0.091 0.000 1.022 176 S CA 1.088 59.256 58.200 -0.054 0.000 0.983 176 S CB -0.390 62.775 63.200 -0.058 0.000 0.803 176 S HN 0.506 nan 8.310 nan 0.000 0.480 177 A N 0.890 123.644 122.820 -0.110 0.000 1.978 177 A HA -0.005 4.315 4.320 -0.001 0.000 0.220 177 A C 1.668 179.069 177.584 -0.303 0.000 1.170 177 A CA 1.168 53.093 52.037 -0.188 0.000 0.636 177 A CB -0.776 18.098 19.000 -0.211 0.000 0.810 177 A HN 0.492 nan 8.150 nan 0.000 0.448 178 F N 0.461 120.127 119.950 -0.472 0.000 2.780 178 F HA -0.010 4.516 4.527 -0.001 0.000 0.299 178 F C 2.528 178.052 175.800 -0.460 0.000 1.146 178 F CA 1.344 58.952 58.000 -0.653 0.000 1.428 178 F CB -0.187 37.964 39.000 -1.414 0.000 1.115 178 F HN 0.338 nan 8.300 nan 0.000 0.583 179 T N -2.671 111.817 114.554 -0.110 0.000 3.085 179 T HA -0.105 4.244 4.350 -0.001 0.000 0.263 179 T C 1.015 175.745 174.700 0.049 0.000 1.127 179 T CA -0.047 62.113 62.100 0.100 0.000 1.103 179 T CB -0.283 68.663 68.868 0.129 0.000 0.921 179 T HN 0.266 nan 8.240 nan 0.000 0.510 180 Q N 1.116 120.897 119.800 -0.031 0.000 2.361 180 Q HA 0.225 4.564 4.340 -0.001 0.000 0.276 180 Q C -0.197 175.796 176.000 -0.013 0.000 1.022 180 Q CA -0.361 55.422 55.803 -0.033 0.000 0.898 180 Q CB 0.549 29.241 28.738 -0.076 0.000 1.246 180 Q HN 0.572 nan 8.270 nan 0.000 0.410 181 L N 3.622 124.842 121.223 -0.005 0.000 2.467 181 L HA 0.174 4.514 4.340 -0.001 0.000 0.270 181 L C -0.537 176.321 176.870 -0.019 0.000 1.205 181 L CA 0.519 55.358 54.840 -0.002 0.000 0.828 181 L CB 0.406 42.463 42.059 -0.005 0.000 1.101 181 L HN 0.603 nan 8.230 nan 0.000 0.479 182 K N 5.053 125.445 120.400 -0.014 0.000 2.581 182 K HA 0.410 4.729 4.320 -0.001 0.000 0.249 182 K C -1.391 175.200 176.600 -0.014 0.000 0.966 182 K CA -0.555 55.720 56.287 -0.021 0.000 0.811 182 K CB 1.720 34.206 32.500 -0.023 0.000 1.223 182 K HN 0.491 nan 8.250 nan 0.000 0.438 183 L N 0.000 121.213 121.223 -0.017 0.000 2.949 183 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 183 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 183 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 183 L HN 0.000 nan 8.230 nan 0.000 0.502