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 1avb_1_A DATA FIRST_RESID 1 DATA SEQUENCE SNDASFNVET FNKTNLILQG DATVSSEGHL LLTNVKGNEE DSMGRAFYSA DATA SEQUENCE PIQINDRTID NLASFSTNFT FRINAKNIEN SAYGLAFALV PVGSRPKLKG DATA SEQUENCE RYLGLFNTTN YDRDAHTVAV VFDTVSNRIE IDVNSIRPIA TEScNFGHNN DATA SEQUENCE GEKAEVRITY DSPKNDLRVS LLYPSSEEKc HVSATVPLEK EVEDWVSVGF DATA SEQUENCE SATSGSKKET TETHNVLSWS FSSNFI 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.476 174.600 -0.207 0.000 1.055 1 S CA 0.000 57.895 58.200 -0.508 0.000 1.107 1 S CB 0.000 62.524 63.200 -1.127 0.000 0.593 2 N N 0.660 119.280 118.700 -0.134 0.000 2.371 2 N HA 0.444 5.184 4.740 -0.000 0.000 0.291 2 N C -2.022 173.624 175.510 0.227 0.000 1.053 2 N CA -0.488 52.620 53.050 0.097 0.000 0.870 2 N CB 1.958 40.555 38.487 0.182 0.000 1.503 2 N HN 0.601 nan 8.380 nan 0.000 0.485 3 D N 0.970 121.495 120.400 0.209 0.000 2.228 3 D HA 0.727 5.367 4.640 -0.000 0.000 0.247 3 D C -0.520 175.893 176.300 0.188 0.000 0.995 3 D CA -0.296 53.829 54.000 0.210 0.000 0.903 3 D CB 2.237 43.131 40.800 0.156 0.000 1.205 3 D HN 0.555 nan 8.370 nan 0.000 0.459 4 A N 0.455 123.388 122.820 0.189 0.000 2.589 4 A HA 0.679 4.999 4.320 -0.000 0.000 0.296 4 A C -0.929 176.759 177.584 0.173 0.000 1.062 4 A CA -0.602 51.565 52.037 0.216 0.000 0.686 4 A CB 1.581 20.765 19.000 0.306 0.000 1.282 4 A HN 0.560 nan 8.150 nan 0.000 0.404 5 S N 0.015 115.788 115.700 0.122 0.000 2.570 5 S HA 0.948 5.418 4.470 -0.000 0.000 0.270 5 S C -0.910 173.678 174.600 -0.020 0.000 1.149 5 S CA -0.524 57.648 58.200 -0.047 0.000 0.837 5 S CB 1.353 64.500 63.200 -0.089 0.000 1.124 5 S HN 1.988 nan 8.310 nan 0.000 0.465 6 F N -0.816 119.021 119.950 -0.189 0.000 2.678 6 F HA 0.660 5.187 4.527 -0.000 0.000 0.308 6 F C -1.180 174.470 175.800 -0.251 0.000 1.118 6 F CA -0.927 56.909 58.000 -0.274 0.000 0.959 6 F CB 1.427 40.076 39.000 -0.585 0.000 1.305 6 F HN 0.808 nan 8.300 nan 0.000 0.443 7 N N 1.938 120.666 118.700 0.047 0.000 2.504 7 N HA 0.495 5.235 4.740 -0.000 0.000 0.280 7 N C -2.153 173.371 175.510 0.025 0.000 1.052 7 N CA -0.451 52.594 53.050 -0.008 0.000 0.887 7 N CB 2.168 40.644 38.487 -0.018 0.000 1.323 7 N HN 0.595 nan 8.380 nan 0.000 0.509 8 V N 4.220 124.137 119.914 0.006 0.000 2.304 8 V HA 0.180 4.300 4.120 -0.000 0.000 0.269 8 V C 1.031 177.061 176.094 -0.107 0.000 1.036 8 V CA -0.254 61.977 62.300 -0.115 0.000 0.840 8 V CB 1.008 32.627 31.823 -0.339 0.000 1.036 8 V HN 0.730 nan 8.190 nan 0.000 0.466 9 E N 2.587 122.756 120.200 -0.051 0.000 2.250 9 E HA 0.036 4.386 4.350 -0.000 0.000 0.192 9 E C 0.507 177.120 176.600 0.021 0.000 0.986 9 E CA 0.845 57.247 56.400 0.003 0.000 0.849 9 E CB 0.513 30.228 29.700 0.024 0.000 0.797 9 E HN 0.772 nan 8.360 nan 0.000 0.482 10 T N -1.253 113.295 114.554 -0.010 0.000 3.071 10 T HA 0.429 4.779 4.350 -0.000 0.000 0.311 10 T C -0.471 174.247 174.700 0.030 0.000 1.042 10 T CA -0.812 61.338 62.100 0.082 0.000 1.028 10 T CB 0.658 69.593 68.868 0.111 0.000 1.068 10 T HN -0.183 nan 8.240 nan 0.000 0.451 11 F N 2.623 122.683 119.950 0.182 0.000 2.496 11 F HA 0.467 4.994 4.527 -0.000 0.000 0.344 11 F C 1.268 177.138 175.800 0.118 0.000 1.155 11 F CA 0.242 58.342 58.000 0.167 0.000 1.302 11 F CB 0.632 39.732 39.000 0.167 0.000 1.159 11 F HN 0.654 nan 8.300 nan 0.000 0.595 12 N N 1.587 120.464 118.700 0.294 0.000 2.406 12 N HA 0.074 4.814 4.740 -0.000 0.000 0.283 12 N C 0.135 175.749 175.510 0.173 0.000 1.074 12 N CA -0.536 52.622 53.050 0.180 0.000 0.916 12 N CB 1.757 40.311 38.487 0.113 0.000 1.639 12 N HN 0.706 nan 8.380 nan 0.000 0.485 13 K N 0.930 121.405 120.400 0.125 0.000 2.360 13 K HA -0.034 4.286 4.320 -0.000 0.000 0.201 13 K C 0.924 177.563 176.600 0.064 0.000 1.046 13 K CA 1.492 57.836 56.287 0.095 0.000 0.945 13 K CB -0.104 32.431 32.500 0.059 0.000 0.750 13 K HN 0.362 nan 8.250 nan 0.000 0.464 14 T N 2.121 116.707 114.554 0.053 0.000 2.737 14 T HA -0.203 4.147 4.350 -0.000 0.000 0.269 14 T C 1.182 175.880 174.700 -0.004 0.000 1.040 14 T CA 1.864 63.977 62.100 0.022 0.000 1.142 14 T CB -0.544 68.337 68.868 0.022 0.000 0.861 14 T HN 0.764 nan 8.240 nan 0.000 0.456 15 N N 0.450 119.155 118.700 0.008 0.000 2.321 15 N HA 0.315 5.055 4.740 -0.000 0.000 0.242 15 N C -0.355 175.112 175.510 -0.071 0.000 1.141 15 N CA -0.261 52.745 53.050 -0.074 0.000 0.864 15 N CB 0.133 38.581 38.487 -0.064 0.000 1.100 15 N HN 0.285 nan 8.380 nan 0.000 0.510 16 L N 0.545 121.780 121.223 0.019 0.000 2.333 16 L HA 0.572 4.912 4.340 -0.000 0.000 0.263 16 L C -0.561 176.336 176.870 0.044 0.000 1.014 16 L CA -1.195 53.692 54.840 0.077 0.000 0.820 16 L CB 2.561 44.718 42.059 0.163 0.000 1.352 16 L HN 0.073 nan 8.230 nan 0.000 0.421 17 I N 3.013 123.630 120.570 0.079 0.000 2.330 17 I HA 0.324 4.493 4.170 -0.000 0.000 0.286 17 I C -0.595 175.565 176.117 0.071 0.000 1.025 17 I CA -0.240 61.109 61.300 0.082 0.000 1.197 17 I CB 1.071 39.157 38.000 0.144 0.000 1.358 17 I HN 0.272 nan 8.210 nan 0.000 0.467 18 L N 7.030 128.270 121.223 0.029 0.000 2.307 18 L HA 0.495 4.835 4.340 -0.000 0.000 0.282 18 L C -0.234 176.635 176.870 -0.003 0.000 1.051 18 L CA -0.450 54.384 54.840 -0.009 0.000 0.804 18 L CB 1.167 43.217 42.059 -0.015 0.000 1.197 18 L HN 0.568 nan 8.230 nan 0.000 0.431 19 Q N 1.334 121.119 119.800 -0.025 0.000 2.423 19 Q HA 0.611 4.951 4.340 -0.000 0.000 0.278 19 Q C 0.315 176.295 176.000 -0.034 0.000 1.097 19 Q CA -0.286 55.511 55.803 -0.009 0.000 0.809 19 Q CB 2.645 31.403 28.738 0.034 0.000 1.391 19 Q HN 0.809 nan 8.270 nan 0.000 0.428 20 G N 1.842 110.627 108.800 -0.024 0.000 2.556 20 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.283 20 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.283 20 G C -0.088 174.795 174.900 -0.030 0.000 1.177 20 G CA 0.391 45.473 45.100 -0.029 0.000 0.978 20 G HN 0.739 nan 8.290 nan 0.000 0.554 21 D N 1.990 122.370 120.400 -0.033 0.000 2.339 21 D HA 0.430 5.070 4.640 -0.000 0.000 0.217 21 D C 1.438 177.714 176.300 -0.039 0.000 1.050 21 D CA 0.870 54.854 54.000 -0.027 0.000 0.856 21 D CB -0.132 40.658 40.800 -0.015 0.000 0.922 21 D HN 0.861 nan 8.370 nan 0.000 0.518 22 A N 1.137 123.921 122.820 -0.060 0.000 2.520 22 A HA 0.409 4.729 4.320 -0.000 0.000 0.245 22 A C 0.860 178.407 177.584 -0.062 0.000 1.072 22 A CA 0.253 52.240 52.037 -0.083 0.000 0.761 22 A CB 0.053 18.980 19.000 -0.121 0.000 1.004 22 A HN 0.192 nan 8.150 nan 0.000 0.499 23 T N -1.446 113.070 114.554 -0.065 0.000 2.816 23 T HA 0.610 4.960 4.350 -0.000 0.000 0.299 23 T C -0.940 173.733 174.700 -0.045 0.000 1.230 23 T CA -0.704 61.373 62.100 -0.039 0.000 1.007 23 T CB 1.103 69.957 68.868 -0.022 0.000 1.289 23 T HN 0.741 nan 8.240 nan 0.000 0.508 24 V N 2.642 122.552 119.914 -0.007 0.000 2.417 24 V HA 0.631 4.750 4.120 -0.000 0.000 0.291 24 V C 0.810 176.922 176.094 0.030 0.000 1.024 24 V CA -0.634 61.681 62.300 0.024 0.000 0.861 24 V CB 1.432 33.308 31.823 0.088 0.000 0.985 24 V HN 1.247 nan 8.190 nan 0.000 0.436 25 S N 3.261 118.980 115.700 0.031 0.000 2.624 25 S HA 0.141 4.610 4.470 -0.000 0.000 0.263 25 S C 1.451 176.052 174.600 0.002 0.000 1.287 25 S CA 0.126 58.330 58.200 0.006 0.000 0.990 25 S CB 1.154 64.346 63.200 -0.014 0.000 0.950 25 S HN 0.987 nan 8.310 nan 0.000 0.561 26 S N 0.037 115.726 115.700 -0.018 0.000 2.447 26 S HA -0.085 4.385 4.470 -0.000 0.000 0.233 26 S C 1.054 175.630 174.600 -0.040 0.000 1.006 26 S CA 0.950 59.140 58.200 -0.016 0.000 0.957 26 S CB -0.696 62.494 63.200 -0.017 0.000 0.773 26 S HN 0.783 nan 8.310 nan 0.000 0.507 27 E N 1.331 121.465 120.200 -0.109 0.000 2.511 27 E HA 0.312 4.661 4.350 -0.000 0.000 0.196 27 E C 1.182 177.683 176.600 -0.165 0.000 1.066 27 E CA 0.478 56.752 56.400 -0.210 0.000 0.871 27 E CB -0.521 28.909 29.700 -0.451 0.000 0.863 27 E HN 0.658 nan 8.360 nan 0.000 0.520 28 G N 1.068 109.866 108.800 -0.004 0.000 2.212 28 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.255 28 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.255 28 G C -0.440 174.728 174.900 0.447 0.000 1.062 28 G CA 0.023 45.237 45.100 0.190 0.000 0.815 28 G HN 0.490 nan 8.290 nan 0.000 0.497 29 H N -1.604 117.570 119.070 0.172 0.000 2.529 29 H HA 0.548 5.104 4.556 -0.000 0.000 0.348 29 H C -0.277 175.002 175.328 -0.082 0.000 1.152 29 H CA -1.196 54.928 56.048 0.126 0.000 1.202 29 H CB 2.135 31.932 29.762 0.058 0.000 1.562 29 H HN 0.171 nan 8.280 nan 0.000 0.515 30 L N 4.006 125.039 121.223 -0.317 0.000 2.261 30 L HA 0.217 4.557 4.340 -0.000 0.000 0.289 30 L C -1.103 175.578 176.870 -0.315 0.000 1.059 30 L CA -0.087 54.420 54.840 -0.556 0.000 0.816 30 L CB -0.005 41.292 42.059 -1.271 0.000 1.191 30 L HN 0.454 nan 8.230 nan 0.000 0.431 31 L N 6.948 128.065 121.223 -0.176 0.000 2.272 31 L HA 0.235 4.575 4.340 -0.000 0.000 0.284 31 L C 1.043 177.842 176.870 -0.119 0.000 1.045 31 L CA -0.356 54.420 54.840 -0.107 0.000 0.842 31 L CB 0.845 42.876 42.059 -0.046 0.000 1.224 31 L HN 0.760 nan 8.230 nan 0.000 0.430 32 L N 1.579 122.722 121.223 -0.133 0.000 2.093 32 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 32 L C 1.280 178.114 176.870 -0.061 0.000 1.085 32 L CA 1.110 55.871 54.840 -0.132 0.000 0.755 32 L CB -0.305 41.646 42.059 -0.179 0.000 0.904 32 L HN 0.731 nan 8.230 nan 0.000 0.435 33 T N -3.834 110.731 114.554 0.019 0.000 2.930 33 T HA 0.344 4.694 4.350 -0.000 0.000 0.290 33 T C -0.054 174.665 174.700 0.031 0.000 1.052 33 T CA -1.037 61.093 62.100 0.051 0.000 1.017 33 T CB 1.295 70.261 68.868 0.164 0.000 1.137 33 T HN -0.131 nan 8.240 nan 0.000 0.511 34 N N 1.159 119.874 118.700 0.025 0.000 2.357 34 N HA 0.083 4.823 4.740 -0.000 0.000 0.257 34 N C 1.323 176.838 175.510 0.008 0.000 1.250 34 N CA 0.101 53.158 53.050 0.012 0.000 0.862 34 N CB 1.157 39.651 38.487 0.013 0.000 1.066 34 N HN 0.706 nan 8.380 nan 0.000 0.468 35 V N -0.690 119.224 119.914 -0.000 0.000 3.643 35 V HA 0.202 4.322 4.120 -0.000 0.000 0.280 35 V C 0.430 176.522 176.094 -0.004 0.000 1.351 35 V CA 0.454 62.751 62.300 -0.005 0.000 1.073 35 V CB -0.554 31.266 31.823 -0.005 0.000 0.863 35 V HN 0.660 nan 8.190 nan 0.000 0.436 36 K N -0.323 120.076 120.400 -0.001 0.000 2.469 36 K HA 0.786 5.106 4.320 -0.000 0.000 0.254 36 K C 0.339 176.940 176.600 0.001 0.000 0.939 36 K CA -0.240 56.047 56.287 -0.001 0.000 0.812 36 K CB 2.147 34.646 32.500 -0.002 0.000 1.301 36 K HN 0.654 nan 8.250 nan 0.000 0.433 37 G N 2.165 110.965 108.800 0.001 0.000 2.509 37 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.259 37 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.259 37 G C -0.880 174.023 174.900 0.005 0.000 1.169 37 G CA 0.025 45.126 45.100 0.003 0.000 0.953 37 G HN 0.911 nan 8.290 nan 0.000 0.563 38 N N 1.705 120.409 118.700 0.008 0.000 2.415 38 N HA 0.244 4.983 4.740 -0.000 0.000 0.250 38 N C 0.912 176.433 175.510 0.017 0.000 1.127 38 N CA 0.248 53.305 53.050 0.012 0.000 0.945 38 N CB 0.221 38.716 38.487 0.013 0.000 1.196 38 N HN 0.620 nan 8.380 nan 0.000 0.499 39 E N 1.834 122.046 120.200 0.020 0.000 2.474 39 E HA 0.004 4.353 4.350 -0.000 0.000 0.194 39 E C -0.472 176.155 176.600 0.045 0.000 1.041 39 E CA 0.188 56.605 56.400 0.029 0.000 0.874 39 E CB 0.422 30.134 29.700 0.020 0.000 0.914 39 E HN 0.650 nan 8.360 nan 0.000 0.498 40 E N 1.718 121.942 120.200 0.040 0.000 2.351 40 E HA -0.041 4.308 4.350 -0.000 0.000 0.266 40 E C -0.488 176.151 176.600 0.064 0.000 1.031 40 E CA 0.025 56.456 56.400 0.053 0.000 0.911 40 E CB 0.339 30.064 29.700 0.041 0.000 0.986 40 E HN -0.001 nan 8.360 nan 0.000 0.446 41 D N 1.176 121.634 120.400 0.097 0.000 2.945 41 D HA -0.176 4.464 4.640 -0.000 0.000 0.225 41 D C -0.472 175.868 176.300 0.066 0.000 1.158 41 D CA 0.985 55.042 54.000 0.094 0.000 0.805 41 D CB -0.943 39.898 40.800 0.068 0.000 1.098 41 D HN 0.283 nan 8.370 nan 0.000 0.426 42 S N -0.371 115.371 115.700 0.071 0.000 2.576 42 S HA 0.499 4.969 4.470 -0.000 0.000 0.276 42 S C -0.053 174.569 174.600 0.035 0.000 1.339 42 S CA -0.273 57.956 58.200 0.047 0.000 1.039 42 S CB 0.724 63.956 63.200 0.054 0.000 0.902 42 S HN 0.307 nan 8.310 nan 0.000 0.516 43 M N 3.873 123.474 119.600 0.001 0.000 2.365 43 M HA 0.593 5.073 4.480 -0.000 0.000 0.287 43 M C -0.857 175.413 176.300 -0.049 0.000 1.154 43 M CA -0.249 55.032 55.300 -0.031 0.000 0.941 43 M CB 1.287 33.868 32.600 -0.032 0.000 1.704 43 M HN 0.838 nan 8.290 nan 0.000 0.479 44 G N 4.329 113.078 108.800 -0.084 0.000 2.704 44 G HA2 0.830 4.790 3.960 -0.000 0.000 0.293 44 G HA3 0.830 4.790 3.960 -0.000 0.000 0.293 44 G C -1.866 172.942 174.900 -0.153 0.000 1.421 44 G CA -0.766 44.274 45.100 -0.100 0.000 0.870 44 G HN 0.743 nan 8.290 nan 0.000 0.492 45 R N -0.720 119.673 120.500 -0.179 0.000 2.774 45 R HA 0.839 5.179 4.340 -0.000 0.000 0.272 45 R C -1.227 174.823 176.300 -0.417 0.000 1.000 45 R CA -1.004 54.899 56.100 -0.329 0.000 0.906 45 R CB 2.584 32.739 30.300 -0.242 0.000 1.227 45 R HN 1.027 nan 8.270 nan 0.000 0.468 46 A N 1.783 124.155 122.820 -0.748 0.000 2.513 46 A HA 0.736 5.056 4.320 -0.000 0.000 0.296 46 A C -1.659 175.450 177.584 -0.792 0.000 1.052 46 A CA -0.604 51.119 52.037 -0.523 0.000 0.714 46 A CB 0.956 19.810 19.000 -0.244 0.000 1.279 46 A HN 0.495 nan 8.150 nan 0.000 0.397 47 F N 0.325 120.311 119.950 0.060 0.000 2.603 47 F HA 0.549 5.076 4.527 -0.000 0.000 0.317 47 F C -0.210 175.706 175.800 0.193 0.000 1.066 47 F CA -0.823 57.238 58.000 0.101 0.000 0.941 47 F CB 1.332 40.329 39.000 -0.004 0.000 1.291 47 F HN 0.633 nan 8.300 nan 0.000 0.472 48 Y N 0.818 121.286 120.300 0.280 0.000 2.511 48 Y HA 0.087 4.637 4.550 -0.000 0.000 0.332 48 Y C 1.490 177.384 175.900 -0.010 0.000 1.177 48 Y CA 0.229 58.305 58.100 -0.039 0.000 1.422 48 Y CB 1.196 39.385 38.460 -0.452 0.000 1.271 48 Y HN 0.664 nan 8.280 nan 0.000 0.550 49 S N 3.320 118.690 115.700 -0.551 0.000 2.442 49 S HA 0.018 4.488 4.470 -0.000 0.000 0.236 49 S C 0.362 174.748 174.600 -0.357 0.000 1.007 49 S CA 0.789 58.751 58.200 -0.397 0.000 0.965 49 S CB -0.473 62.511 63.200 -0.361 0.000 0.773 49 S HN 0.729 nan 8.310 nan 0.000 0.504 50 A N 2.013 124.531 122.820 -0.504 0.000 2.276 50 A HA 0.655 4.975 4.320 -0.000 0.000 0.316 50 A C -2.680 174.977 177.584 0.121 0.000 1.229 50 A CA -1.754 50.214 52.037 -0.116 0.000 0.851 50 A CB 0.454 19.446 19.000 -0.014 0.000 1.165 50 A HN 0.127 nan 8.150 nan 0.000 0.513 51 P HA 0.203 nan 4.420 nan 0.000 0.269 51 P C -0.642 176.916 177.300 0.431 0.000 1.215 51 P CA 0.037 63.289 63.100 0.253 0.000 0.780 51 P CB 0.441 32.281 31.700 0.233 0.000 0.898 52 I N 1.990 122.757 120.570 0.329 0.000 2.378 52 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 52 I C 0.478 176.594 176.117 -0.001 0.000 0.992 52 I CA -0.591 60.834 61.300 0.209 0.000 1.154 52 I CB 1.121 39.182 38.000 0.102 0.000 1.315 52 I HN 0.404 nan 8.210 nan 0.000 0.448 53 Q N 4.935 124.497 119.800 -0.397 0.000 2.296 53 Q HA 0.243 4.583 4.340 -0.000 0.000 0.262 53 Q C -0.001 175.838 176.000 -0.268 0.000 0.981 53 Q CA -0.176 55.064 55.803 -0.939 0.000 0.905 53 Q CB 1.282 29.210 28.738 -1.350 0.000 1.186 53 Q HN 0.516 nan 8.270 nan 0.000 0.399 54 I N 2.636 123.073 120.570 -0.222 0.000 3.445 54 I HA 0.078 4.247 4.170 -0.000 0.000 0.288 54 I C 0.374 176.506 176.117 0.024 0.000 1.198 54 I CA 0.728 61.980 61.300 -0.081 0.000 1.417 54 I CB -0.313 37.667 38.000 -0.034 0.000 1.205 54 I HN 0.657 nan 8.210 nan 0.000 0.448 55 N N 1.372 120.101 118.700 0.049 0.000 2.448 55 N HA 0.129 4.869 4.740 -0.000 0.000 0.279 55 N C -1.302 174.273 175.510 0.109 0.000 1.025 55 N CA -0.275 52.856 53.050 0.135 0.000 0.898 55 N CB 1.474 40.007 38.487 0.076 0.000 1.303 55 N HN -0.119 nan 8.380 nan 0.000 0.495 56 D N 2.933 123.432 120.400 0.165 0.000 2.473 56 D HA 0.228 4.868 4.640 -0.000 0.000 0.226 56 D C 1.133 177.443 176.300 0.017 0.000 1.089 56 D CA -0.383 53.591 54.000 -0.044 0.000 0.883 56 D CB 0.702 41.265 40.800 -0.396 0.000 1.029 56 D HN 0.464 nan 8.370 nan 0.000 0.517 57 R N 0.939 121.462 120.500 0.039 0.000 2.091 57 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 57 R C 1.958 178.273 176.300 0.025 0.000 1.136 57 R CA 1.889 58.015 56.100 0.043 0.000 0.959 57 R CB -0.640 29.690 30.300 0.050 0.000 0.856 57 R HN 0.537 nan 8.270 nan 0.000 0.437 58 T N -0.895 113.664 114.554 0.009 0.000 2.869 58 T HA -0.101 4.248 4.350 -0.000 0.000 0.270 58 T C 1.706 176.401 174.700 -0.007 0.000 1.082 58 T CA 1.158 63.258 62.100 -0.000 0.000 1.123 58 T CB -0.135 68.727 68.868 -0.009 0.000 0.856 58 T HN 0.230 nan 8.240 nan 0.000 0.499 59 I N 0.333 120.894 120.570 -0.015 0.000 4.082 59 I HA 0.208 4.378 4.170 -0.000 0.000 0.337 59 I C 0.278 176.412 176.117 0.027 0.000 1.352 59 I CA -0.096 61.200 61.300 -0.005 0.000 1.097 59 I CB -0.001 37.976 38.000 -0.038 0.000 1.048 59 I HN 0.123 nan 8.210 nan 0.000 0.393 60 D N 2.591 123.015 120.400 0.040 0.000 2.689 60 D HA -0.224 4.416 4.640 -0.000 0.000 0.237 60 D C -0.259 176.089 176.300 0.079 0.000 1.148 60 D CA 0.629 54.662 54.000 0.055 0.000 0.656 60 D CB -0.640 40.185 40.800 0.040 0.000 1.050 60 D HN 0.327 nan 8.370 nan 0.000 0.426 61 N N 0.257 119.030 118.700 0.121 0.000 2.242 61 N HA 0.623 5.363 4.740 -0.000 0.000 0.292 61 N C -1.608 174.079 175.510 0.295 0.000 1.125 61 N CA -0.652 52.511 53.050 0.188 0.000 0.783 61 N CB 1.669 40.286 38.487 0.216 0.000 1.558 61 N HN 0.209 nan 8.380 nan 0.000 0.472 62 L N 1.344 122.688 121.223 0.202 0.000 2.362 62 L HA 0.811 5.151 4.340 -0.000 0.000 0.271 62 L C -0.183 176.562 176.870 -0.210 0.000 1.002 62 L CA -0.847 54.045 54.840 0.087 0.000 0.818 62 L CB 1.684 43.800 42.059 0.095 0.000 1.298 62 L HN 0.744 nan 8.230 nan 0.000 0.420 63 A N 2.731 125.170 122.820 -0.636 0.000 2.340 63 A HA 0.622 4.942 4.320 -0.000 0.000 0.268 63 A C -0.231 177.243 177.584 -0.182 0.000 1.100 63 A CA -0.185 51.359 52.037 -0.822 0.000 0.803 63 A CB 0.740 19.053 19.000 -1.145 0.000 1.043 63 A HN 0.693 nan 8.150 nan 0.000 0.488 64 S N -0.204 115.406 115.700 -0.149 0.000 2.578 64 S HA 0.829 5.299 4.470 -0.000 0.000 0.301 64 S C -0.757 173.855 174.600 0.020 0.000 1.091 64 S CA -0.290 57.874 58.200 -0.059 0.000 1.032 64 S CB 0.953 64.055 63.200 -0.162 0.000 1.064 64 S HN 0.854 nan 8.310 nan 0.000 0.508 65 F N -0.716 119.204 119.950 -0.050 0.000 2.662 65 F HA 0.873 5.399 4.527 -0.000 0.000 0.312 65 F C -0.596 175.075 175.800 -0.214 0.000 1.113 65 F CA -0.936 56.924 58.000 -0.234 0.000 0.951 65 F CB 1.322 40.138 39.000 -0.307 0.000 1.344 65 F HN 0.463 nan 8.300 nan 0.000 0.462 66 S N 0.596 116.228 115.700 -0.112 0.000 2.548 66 S HA 0.723 5.193 4.470 -0.000 0.000 0.276 66 S C -1.523 173.014 174.600 -0.106 0.000 1.129 66 S CA -0.211 57.928 58.200 -0.101 0.000 0.931 66 S CB 1.817 64.931 63.200 -0.143 0.000 1.068 66 S HN 1.161 nan 8.310 nan 0.000 0.480 67 T N 3.744 118.333 114.554 0.058 0.000 3.032 67 T HA 0.576 4.926 4.350 -0.000 0.000 0.312 67 T C -1.856 172.963 174.700 0.199 0.000 1.078 67 T CA -0.672 61.539 62.100 0.185 0.000 1.028 67 T CB 0.756 69.877 68.868 0.421 0.000 1.091 67 T HN 0.640 nan 8.240 nan 0.000 0.457 68 N N 3.221 122.080 118.700 0.264 0.000 2.269 68 N HA 0.792 5.532 4.740 -0.000 0.000 0.304 68 N C -1.146 174.629 175.510 0.441 0.000 1.072 68 N CA -0.368 52.776 53.050 0.157 0.000 0.802 68 N CB 1.712 40.239 38.487 0.066 0.000 1.348 68 N HN 0.686 nan 8.380 nan 0.000 0.484 69 F N -1.984 118.129 119.950 0.273 0.000 2.693 69 F HA 0.652 5.179 4.527 -0.000 0.000 0.309 69 F C -0.596 175.287 175.800 0.138 0.000 1.129 69 F CA -1.097 57.090 58.000 0.311 0.000 0.948 69 F CB 1.040 40.304 39.000 0.441 0.000 1.315 69 F HN 0.253 nan 8.300 nan 0.000 0.447 70 T N 0.181 114.922 114.554 0.312 0.000 2.887 70 T HA 0.854 5.204 4.350 -0.000 0.000 0.288 70 T C -1.072 173.723 174.700 0.158 0.000 1.021 70 T CA -0.591 61.542 62.100 0.055 0.000 1.000 70 T CB 2.029 70.884 68.868 -0.023 0.000 1.034 70 T HN 1.169 nan 8.240 nan 0.000 0.467 71 F N -0.896 119.018 119.950 -0.060 0.000 2.664 71 F HA 0.864 5.391 4.527 -0.000 0.000 0.317 71 F C -0.852 174.896 175.800 -0.085 0.000 1.108 71 F CA -1.573 56.363 58.000 -0.106 0.000 0.957 71 F CB 1.887 40.801 39.000 -0.143 0.000 1.365 71 F HN 0.839 nan 8.300 nan 0.000 0.475 72 R N 2.287 122.951 120.500 0.273 0.000 2.533 72 R HA 0.648 4.988 4.340 -0.000 0.000 0.288 72 R C -2.209 174.215 176.300 0.206 0.000 1.039 72 R CA -0.548 55.665 56.100 0.189 0.000 0.909 72 R CB 1.768 32.108 30.300 0.067 0.000 1.195 72 R HN 0.911 nan 8.270 nan 0.000 0.438 73 I N 3.115 123.821 120.570 0.227 0.000 2.404 73 I HA 0.300 4.470 4.170 -0.000 0.000 0.293 73 I C -0.569 175.559 176.117 0.018 0.000 0.992 73 I CA -0.915 60.423 61.300 0.063 0.000 1.149 73 I CB 1.973 40.027 38.000 0.089 0.000 1.315 73 I HN 0.512 nan 8.210 nan 0.000 0.446 74 N N 5.102 123.760 118.700 -0.069 0.000 2.540 74 N HA 0.597 5.337 4.740 -0.000 0.000 0.275 74 N C -1.105 174.360 175.510 -0.076 0.000 1.053 74 N CA -0.276 52.746 53.050 -0.046 0.000 0.876 74 N CB 1.545 40.013 38.487 -0.032 0.000 1.284 74 N HN 0.696 nan 8.380 nan 0.000 0.518 75 A N 2.833 125.622 122.820 -0.051 0.000 2.306 75 A HA 0.375 4.695 4.320 -0.000 0.000 0.330 75 A C 1.147 178.711 177.584 -0.034 0.000 1.146 75 A CA -0.630 51.377 52.037 -0.050 0.000 0.827 75 A CB 0.971 19.950 19.000 -0.034 0.000 1.178 75 A HN 0.764 nan 8.150 nan 0.000 0.490 76 K N 0.275 120.655 120.400 -0.033 0.000 2.062 76 K HA -0.074 4.245 4.320 -0.000 0.000 0.205 76 K C -0.080 176.508 176.600 -0.020 0.000 1.051 76 K CA 1.291 57.563 56.287 -0.024 0.000 0.941 76 K CB 0.021 32.508 32.500 -0.022 0.000 0.719 76 K HN 0.641 nan 8.250 nan 0.000 0.440 77 N N 0.797 119.485 118.700 -0.020 0.000 2.576 77 N HA 0.086 4.826 4.740 -0.000 0.000 0.269 77 N C 0.425 175.928 175.510 -0.011 0.000 1.058 77 N CA -0.359 52.682 53.050 -0.015 0.000 0.860 77 N CB 1.177 39.655 38.487 -0.015 0.000 1.249 77 N HN 0.270 nan 8.380 nan 0.000 0.525 78 I N -0.588 119.978 120.570 -0.006 0.000 3.010 78 I HA -0.021 4.149 4.170 -0.000 0.000 0.271 78 I C 0.441 176.568 176.117 0.018 0.000 1.293 78 I CA 1.367 62.671 61.300 0.007 0.000 1.452 78 I CB 0.296 38.298 38.000 0.002 0.000 1.082 78 I HN 0.258 nan 8.210 nan 0.000 0.484 79 E N 0.561 120.766 120.200 0.008 0.000 2.476 79 E HA 0.127 4.477 4.350 -0.000 0.000 0.199 79 E C 0.621 177.223 176.600 0.003 0.000 1.021 79 E CA -0.014 56.393 56.400 0.012 0.000 0.907 79 E CB 0.338 30.043 29.700 0.008 0.000 0.974 79 E HN 0.359 nan 8.360 nan 0.000 0.489 80 N N 0.110 118.805 118.700 -0.009 0.000 2.387 80 N HA 0.059 4.799 4.740 -0.000 0.000 0.259 80 N C -0.999 174.480 175.510 -0.053 0.000 1.369 80 N CA 0.078 53.112 53.050 -0.027 0.000 0.867 80 N CB 0.828 39.300 38.487 -0.024 0.000 1.341 80 N HN 0.038 nan 8.380 nan 0.000 0.495 81 S N -0.171 115.502 115.700 -0.044 0.000 2.632 81 S HA 0.886 5.356 4.470 -0.000 0.000 0.271 81 S C 0.120 174.643 174.600 -0.129 0.000 1.260 81 S CA -0.511 57.647 58.200 -0.070 0.000 1.010 81 S CB 2.554 65.733 63.200 -0.035 0.000 0.965 81 S HN 0.216 nan 8.310 nan 0.000 0.534 82 A N 0.507 123.207 122.820 -0.201 0.000 2.610 82 A HA 0.709 5.029 4.320 -0.000 0.000 0.291 82 A C -1.054 176.448 177.584 -0.137 0.000 1.086 82 A CA -0.749 51.047 52.037 -0.402 0.000 0.677 82 A CB 0.326 18.631 19.000 -1.159 0.000 1.278 82 A HN 0.824 nan 8.150 nan 0.000 0.414 83 Y N 0.462 120.834 120.300 0.120 0.000 2.607 83 Y HA 0.522 5.072 4.550 -0.000 0.000 0.276 83 Y C 1.500 177.428 175.900 0.047 0.000 1.117 83 Y CA 0.713 58.848 58.100 0.058 0.000 1.273 83 Y CB 1.031 39.501 38.460 0.015 0.000 1.282 83 Y HN 1.410 nan 8.280 nan 0.000 0.514 84 G N -0.071 108.836 108.800 0.180 0.000 2.359 84 G HA2 0.264 4.224 3.960 -0.000 0.000 0.293 84 G HA3 0.264 4.224 3.960 -0.000 0.000 0.293 84 G C -2.383 172.412 174.900 -0.176 0.000 1.300 84 G CA -0.745 44.385 45.100 0.049 0.000 0.888 84 G HN 0.104 nan 8.290 nan 0.000 0.541 85 L N -0.295 120.859 121.223 -0.116 0.000 2.370 85 L HA 0.955 5.295 4.340 -0.000 0.000 0.266 85 L C -0.136 176.765 176.870 0.051 0.000 1.002 85 L CA -0.563 54.178 54.840 -0.165 0.000 0.818 85 L CB 1.921 43.807 42.059 -0.287 0.000 1.325 85 L HN 1.795 nan 8.230 nan 0.000 0.418 86 A N 3.010 125.868 122.820 0.064 0.000 2.515 86 A HA 0.627 4.947 4.320 -0.000 0.000 0.298 86 A C -1.772 175.918 177.584 0.178 0.000 1.059 86 A CA -0.439 51.689 52.037 0.152 0.000 0.698 86 A CB 1.338 20.365 19.000 0.046 0.000 1.289 86 A HN 0.640 nan 8.150 nan 0.000 0.404 87 F N 2.069 122.085 119.950 0.110 0.000 2.408 87 F HA 0.744 5.271 4.527 -0.000 0.000 0.344 87 F C 0.127 175.882 175.800 -0.075 0.000 1.112 87 F CA -0.106 57.801 58.000 -0.154 0.000 1.096 87 F CB 1.191 40.226 39.000 0.058 0.000 1.129 87 F HN 0.910 nan 8.300 nan 0.000 0.486 88 A N 6.475 128.706 122.820 -0.981 0.000 2.515 88 A HA 0.765 5.084 4.320 -0.000 0.000 0.296 88 A C -1.963 175.258 177.584 -0.604 0.000 1.094 88 A CA -0.832 50.865 52.037 -0.567 0.000 0.718 88 A CB 1.498 20.344 19.000 -0.255 0.000 1.307 88 A HN 0.770 nan 8.150 nan 0.000 0.408 89 L N 2.297 123.326 121.223 -0.325 0.000 2.319 89 L HA 0.647 4.987 4.340 -0.000 0.000 0.281 89 L C -0.357 176.399 176.870 -0.190 0.000 1.005 89 L CA -0.834 53.862 54.840 -0.240 0.000 0.828 89 L CB 1.198 43.180 42.059 -0.129 0.000 1.227 89 L HN 0.725 nan 8.230 nan 0.000 0.415 90 V N 1.669 121.429 119.914 -0.256 0.000 3.126 90 V HA 0.721 4.841 4.120 -0.000 0.000 0.314 90 V C -2.748 173.201 176.094 -0.242 0.000 1.138 90 V CA -2.742 59.396 62.300 -0.269 0.000 1.034 90 V CB 2.073 33.646 31.823 -0.417 0.000 1.075 90 V HN 0.425 nan 8.190 nan 0.000 0.442 91 P HA 0.227 nan 4.420 nan 0.000 0.271 91 P C -0.330 176.858 177.300 -0.187 0.000 1.216 91 P CA -0.007 63.020 63.100 -0.121 0.000 0.776 91 P CB 0.615 32.279 31.700 -0.059 0.000 0.881 92 V N 3.312 123.149 119.914 -0.129 0.000 2.599 92 V HA 0.206 4.326 4.120 -0.000 0.000 0.300 92 V C 1.697 177.706 176.094 -0.142 0.000 1.034 92 V CA 1.856 64.071 62.300 -0.141 0.000 1.115 92 V CB -0.424 31.351 31.823 -0.081 0.000 0.934 92 V HN 1.034 nan 8.190 nan 0.000 0.485 93 G N 3.760 112.464 108.800 -0.161 0.000 2.179 93 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 93 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 93 G C 0.397 175.222 174.900 -0.124 0.000 0.977 93 G CA 0.292 45.318 45.100 -0.123 0.000 0.641 93 G HN 1.298 nan 8.290 nan 0.000 0.533 94 S N -0.048 115.549 115.700 -0.171 0.000 2.579 94 S HA 0.659 5.129 4.470 -0.000 0.000 0.275 94 S C 0.500 175.032 174.600 -0.115 0.000 1.345 94 S CA -0.094 58.017 58.200 -0.148 0.000 1.031 94 S CB 1.547 64.635 63.200 -0.185 0.000 0.892 94 S HN 0.627 nan 8.310 nan 0.000 0.529 95 R N 1.043 121.496 120.500 -0.078 0.000 2.828 95 R HA 0.515 4.855 4.340 -0.000 0.000 0.264 95 R C -2.782 173.493 176.300 -0.043 0.000 1.022 95 R CA -2.389 53.686 56.100 -0.043 0.000 1.021 95 R CB 0.423 30.699 30.300 -0.040 0.000 1.163 95 R HN 0.422 nan 8.270 nan 0.000 0.494 96 P HA -0.036 nan 4.420 nan 0.000 0.267 96 P C -0.428 176.835 177.300 -0.061 0.000 1.200 96 P CA 0.187 63.266 63.100 -0.034 0.000 0.772 96 P CB 0.615 32.299 31.700 -0.026 0.000 0.855 97 K N 1.759 122.113 120.400 -0.078 0.000 2.660 97 K HA 0.434 4.753 4.320 -0.000 0.000 0.262 97 K C 0.600 177.146 176.600 -0.090 0.000 0.981 97 K CA -0.626 55.605 56.287 -0.094 0.000 1.532 97 K CB -0.454 31.982 32.500 -0.107 0.000 2.490 97 K HN 0.304 nan 8.250 nan 0.000 0.886 98 L N 1.845 122.995 121.223 -0.121 0.000 2.453 98 L HA 0.191 4.531 4.340 -0.000 0.000 0.261 98 L C 0.990 177.854 176.870 -0.009 0.000 1.179 98 L CA -0.170 54.596 54.840 -0.124 0.000 0.813 98 L CB 0.280 42.117 42.059 -0.369 0.000 1.110 98 L HN 0.313 nan 8.230 nan 0.000 0.466 99 K N 0.406 120.800 120.400 -0.010 0.000 2.761 99 K HA 0.556 4.876 4.320 -0.000 0.000 0.286 99 K C 0.648 177.199 176.600 -0.081 0.000 1.019 99 K CA -0.014 56.255 56.287 -0.031 0.000 1.070 99 K CB 0.180 32.660 32.500 -0.033 0.000 1.387 99 K HN 0.781 nan 8.250 nan 0.000 0.509 100 G N 1.014 109.628 108.800 -0.310 0.000 2.574 100 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.286 100 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.286 100 G C 0.643 174.893 174.900 -1.084 0.000 1.212 100 G CA 0.813 45.337 45.100 -0.961 0.000 0.979 100 G HN 0.767 nan 8.290 nan 0.000 0.557 101 R N -0.405 119.536 120.500 -0.931 0.000 2.241 101 R HA 0.016 4.355 4.340 -0.000 0.000 0.224 101 R C 2.090 178.182 176.300 -0.346 0.000 1.101 101 R CA 2.240 58.045 56.100 -0.491 0.000 0.995 101 R CB -0.409 29.672 30.300 -0.365 0.000 0.870 101 R HN 0.593 nan 8.270 nan 0.000 0.463 102 Y N 1.118 121.342 120.300 -0.127 0.000 2.583 102 Y HA 0.174 4.724 4.550 -0.000 0.000 0.293 102 Y C 1.130 177.060 175.900 0.050 0.000 1.157 102 Y CA 0.363 58.481 58.100 0.031 0.000 1.315 102 Y CB 0.031 38.498 38.460 0.011 0.000 1.021 102 Y HN -0.045 nan 8.280 nan 0.000 0.536 103 L N -0.714 120.537 121.223 0.047 0.000 4.555 103 L HA -0.371 3.969 4.340 -0.000 0.000 0.431 103 L C 1.481 178.327 176.870 -0.040 0.000 1.136 103 L CA 0.815 55.652 54.840 -0.006 0.000 0.972 103 L CB -2.048 40.033 42.059 0.037 0.000 1.999 103 L HN 0.467 nan 8.230 nan 0.000 0.900 104 G N -1.092 107.698 108.800 -0.017 0.000 2.162 104 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.260 104 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.260 104 G C 0.541 175.376 174.900 -0.109 0.000 0.976 104 G CA 0.483 45.550 45.100 -0.056 0.000 0.655 104 G HN 0.400 nan 8.290 nan 0.000 0.533 105 L N -2.117 118.997 121.223 -0.180 0.000 2.685 105 L HA 0.513 4.853 4.340 -0.000 0.000 0.235 105 L C 0.646 177.114 176.870 -0.670 0.000 1.070 105 L CA 0.042 54.593 54.840 -0.483 0.000 0.888 105 L CB 0.240 41.851 42.059 -0.746 0.000 1.203 105 L HN 0.123 nan 8.230 nan 0.000 0.499 106 F N 0.118 120.096 119.950 0.047 0.000 2.598 106 F HA 0.340 4.867 4.527 -0.000 0.000 0.327 106 F C 0.663 176.443 175.800 -0.033 0.000 1.057 106 F CA -0.976 57.055 58.000 0.053 0.000 0.957 106 F CB 0.945 40.035 39.000 0.149 0.000 1.278 106 F HN -0.103 nan 8.300 nan 0.000 0.484 107 N N -1.350 117.399 118.700 0.082 0.000 2.143 107 N HA 0.117 4.857 4.740 -0.000 0.000 0.229 107 N C -0.760 174.617 175.510 -0.220 0.000 1.294 107 N CA 0.047 52.951 53.050 -0.243 0.000 0.883 107 N CB 0.391 38.764 38.487 -0.191 0.000 1.148 107 N HN 0.624 nan 8.380 nan 0.000 0.511 108 T N -4.491 110.088 114.554 0.042 0.000 2.900 108 T HA 0.429 4.779 4.350 -0.000 0.000 0.303 108 T C 0.365 175.214 174.700 0.249 0.000 1.142 108 T CA -0.442 61.721 62.100 0.104 0.000 1.007 108 T CB 1.613 70.499 68.868 0.030 0.000 1.156 108 T HN -0.110 nan 8.240 nan 0.000 0.490 109 T N 1.432 116.107 114.554 0.203 0.000 2.894 109 T HA 0.063 4.412 4.350 -0.000 0.000 0.258 109 T C 1.178 175.881 174.700 0.006 0.000 1.043 109 T CA 0.711 62.865 62.100 0.090 0.000 1.141 109 T CB -0.387 68.514 68.868 0.055 0.000 0.873 109 T HN 0.843 nan 8.240 nan 0.000 0.449 110 N N 0.828 119.546 118.700 0.029 0.000 2.379 110 N HA 0.004 4.744 4.740 -0.000 0.000 0.260 110 N C -0.343 175.197 175.510 0.051 0.000 1.254 110 N CA -0.516 52.557 53.050 0.038 0.000 0.958 110 N CB 0.423 38.941 38.487 0.051 0.000 1.208 110 N HN 0.208 nan 8.380 nan 0.000 0.532 111 Y N -0.002 120.273 120.300 -0.042 0.000 2.717 111 Y HA -0.010 4.540 4.550 -0.000 0.000 0.330 111 Y C -0.496 175.391 175.900 -0.021 0.000 1.217 111 Y CA 0.575 58.652 58.100 -0.038 0.000 1.506 111 Y CB 0.302 38.746 38.460 -0.027 0.000 1.268 111 Y HN 0.599 nan 8.280 nan 0.000 0.561 112 D N 5.710 125.729 120.400 -0.635 0.000 2.358 112 D HA 0.175 4.815 4.640 -0.000 0.000 0.253 112 D C 0.514 176.386 176.300 -0.713 0.000 1.288 112 D CA -0.663 53.047 54.000 -0.483 0.000 0.950 112 D CB 0.612 41.280 40.800 -0.220 0.000 1.197 112 D HN 0.723 nan 8.370 nan 0.000 0.550 113 R N 1.905 121.963 120.500 -0.737 0.000 2.159 113 R HA -0.113 4.227 4.340 -0.000 0.000 0.237 113 R C 0.055 176.057 176.300 -0.496 0.000 1.131 113 R CA 0.914 56.721 56.100 -0.489 0.000 0.982 113 R CB -0.109 30.140 30.300 -0.085 0.000 0.868 113 R HN 0.216 nan 8.270 nan 0.000 0.453 114 D N 1.192 121.317 120.400 -0.459 0.000 2.347 114 D HA 0.047 4.686 4.640 -0.000 0.000 0.215 114 D C 1.727 177.654 176.300 -0.622 0.000 0.976 114 D CA 1.000 54.653 54.000 -0.580 0.000 0.884 114 D CB 0.224 40.874 40.800 -0.250 0.000 0.915 114 D HN 0.418 nan 8.370 nan 0.000 0.526 115 A N 0.285 122.849 122.820 -0.426 0.000 1.930 115 A HA -0.154 4.165 4.320 -0.000 0.000 0.217 115 A C 0.448 177.941 177.584 -0.151 0.000 1.175 115 A CA 0.897 52.807 52.037 -0.212 0.000 0.627 115 A CB -0.821 18.151 19.000 -0.045 0.000 0.815 115 A HN 0.440 nan 8.150 nan 0.000 0.443 116 H N -0.568 118.481 119.070 -0.034 0.000 2.626 116 H HA -0.120 4.436 4.556 -0.000 0.000 0.317 116 H C -0.674 174.637 175.328 -0.029 0.000 1.140 116 H CA 0.391 56.427 56.048 -0.020 0.000 1.134 116 H CB -2.025 27.720 29.762 -0.027 0.000 1.486 116 H HN 0.384 nan 8.280 nan 0.000 0.417 117 T N 0.551 115.155 114.554 0.083 0.000 2.881 117 T HA 0.546 4.896 4.350 -0.000 0.000 0.290 117 T C -0.123 174.662 174.700 0.142 0.000 1.000 117 T CA -0.718 61.398 62.100 0.027 0.000 0.978 117 T CB 2.417 71.194 68.868 -0.151 0.000 0.997 117 T HN 0.058 nan 8.240 nan 0.000 0.443 118 V N 2.279 122.246 119.914 0.089 0.000 2.604 118 V HA 0.932 5.051 4.120 -0.000 0.000 0.305 118 V C -0.330 175.836 176.094 0.120 0.000 1.043 118 V CA -0.634 61.756 62.300 0.149 0.000 0.888 118 V CB 1.652 33.548 31.823 0.122 0.000 0.995 118 V HN 1.129 nan 8.190 nan 0.000 0.429 119 A N 3.871 126.808 122.820 0.195 0.000 2.515 119 A HA 0.859 5.179 4.320 -0.000 0.000 0.298 119 A C -1.401 176.285 177.584 0.171 0.000 1.059 119 A CA -0.533 51.598 52.037 0.156 0.000 0.698 119 A CB 2.132 21.227 19.000 0.157 0.000 1.289 119 A HN 0.619 nan 8.150 nan 0.000 0.404 120 V N 2.366 122.390 119.914 0.184 0.000 2.334 120 V HA 0.431 4.551 4.120 -0.000 0.000 0.281 120 V C -0.329 175.690 176.094 -0.125 0.000 1.016 120 V CA -0.419 61.925 62.300 0.074 0.000 0.832 120 V CB 1.139 33.090 31.823 0.213 0.000 0.999 120 V HN 0.653 nan 8.190 nan 0.000 0.439 121 V N 5.510 125.295 119.914 -0.214 0.000 2.472 121 V HA 0.487 4.606 4.120 -0.000 0.000 0.290 121 V C -0.509 175.330 176.094 -0.425 0.000 1.037 121 V CA -0.488 61.682 62.300 -0.216 0.000 0.908 121 V CB 1.569 33.377 31.823 -0.024 0.000 0.985 121 V HN 0.682 nan 8.190 nan 0.000 0.454 122 F N 2.477 122.424 119.950 -0.005 0.000 2.291 122 F HA 0.336 4.863 4.527 -0.000 0.000 0.368 122 F C 0.492 176.125 175.800 -0.279 0.000 1.085 122 F CA -0.715 57.183 58.000 -0.170 0.000 1.165 122 F CB 0.609 39.352 39.000 -0.429 0.000 1.429 122 F HN 0.421 nan 8.300 nan 0.000 0.503 123 D N 2.030 122.486 120.400 0.094 0.000 2.352 123 D HA 0.031 4.671 4.640 -0.000 0.000 0.245 123 D C 1.312 177.748 176.300 0.226 0.000 1.224 123 D CA 0.134 54.219 54.000 0.141 0.000 0.879 123 D CB 1.173 42.073 40.800 0.167 0.000 1.057 123 D HN 0.578 nan 8.370 nan 0.000 0.491 124 T N 0.061 114.686 114.554 0.118 0.000 3.067 124 T HA -0.036 4.313 4.350 -0.000 0.000 0.261 124 T C 1.892 176.685 174.700 0.154 0.000 1.110 124 T CA 0.284 62.494 62.100 0.185 0.000 1.113 124 T CB 0.048 68.972 68.868 0.093 0.000 0.917 124 T HN 0.178 nan 8.240 nan 0.000 0.499 125 V N 2.657 122.633 119.914 0.103 0.000 2.323 125 V HA -0.084 4.036 4.120 -0.000 0.000 0.244 125 V C 2.976 179.124 176.094 0.090 0.000 1.041 125 V CA 1.958 64.291 62.300 0.055 0.000 1.025 125 V CB -0.613 31.236 31.823 0.044 0.000 0.656 125 V HN 0.749 nan 8.190 nan 0.000 0.451 126 S N -1.851 113.924 115.700 0.125 0.000 2.535 126 S HA 0.085 4.555 4.470 -0.000 0.000 0.214 126 S C 0.716 175.401 174.600 0.142 0.000 0.980 126 S CA -0.014 58.253 58.200 0.111 0.000 0.907 126 S CB -0.202 63.054 63.200 0.092 0.000 0.790 126 S HN 0.571 nan 8.310 nan 0.000 0.510 127 N N 1.886 120.735 118.700 0.249 0.000 2.726 127 N HA -0.116 4.624 4.740 -0.000 0.000 0.253 127 N C -0.821 174.781 175.510 0.153 0.000 1.059 127 N CA 0.700 53.907 53.050 0.262 0.000 0.701 127 N CB -0.806 37.741 38.487 0.101 0.000 0.899 127 N HN 0.664 nan 8.380 nan 0.000 0.548 128 R N -0.228 120.478 120.500 0.344 0.000 2.739 128 R HA 0.556 4.896 4.340 -0.000 0.000 0.271 128 R C -0.222 176.300 176.300 0.371 0.000 1.010 128 R CA -0.781 55.449 56.100 0.217 0.000 0.897 128 R CB 1.534 31.906 30.300 0.119 0.000 1.236 128 R HN 0.046 nan 8.270 nan 0.000 0.466 129 I N 1.915 122.628 120.570 0.239 0.000 2.353 129 I HA 0.259 4.429 4.170 -0.000 0.000 0.293 129 I C -0.227 175.915 176.117 0.041 0.000 0.992 129 I CA -0.205 61.190 61.300 0.158 0.000 1.268 129 I CB 1.445 39.529 38.000 0.139 0.000 1.387 129 I HN 0.438 nan 8.210 nan 0.000 0.478 130 E N 6.585 126.772 120.200 -0.021 0.000 2.266 130 E HA 0.540 4.890 4.350 -0.000 0.000 0.268 130 E C -1.041 175.554 176.600 -0.007 0.000 0.879 130 E CA -0.711 55.688 56.400 -0.002 0.000 0.762 130 E CB 3.002 32.709 29.700 0.013 0.000 1.199 130 E HN 0.450 nan 8.360 nan 0.000 0.422 131 I N 2.743 123.326 120.570 0.023 0.000 2.306 131 I HA 0.203 4.373 4.170 -0.000 0.000 0.288 131 I C -0.769 175.381 176.117 0.055 0.000 1.036 131 I CA -0.606 60.727 61.300 0.056 0.000 1.221 131 I CB 0.756 38.801 38.000 0.075 0.000 1.385 131 I HN 0.323 nan 8.210 nan 0.000 0.472 132 D N 6.342 126.789 120.400 0.080 0.000 2.233 132 D HA 0.342 4.982 4.640 -0.000 0.000 0.240 132 D C -0.464 175.915 176.300 0.132 0.000 1.074 132 D CA -0.107 53.923 54.000 0.051 0.000 0.838 132 D CB 2.531 43.352 40.800 0.035 0.000 1.124 132 D HN 0.053 nan 8.370 nan 0.000 0.475 133 V N 4.295 124.264 119.914 0.092 0.000 2.305 133 V HA 0.192 4.312 4.120 -0.000 0.000 0.275 133 V C 0.200 176.402 176.094 0.179 0.000 1.020 133 V CA -0.843 61.558 62.300 0.169 0.000 0.811 133 V CB 0.520 32.444 31.823 0.168 0.000 1.031 133 V HN 0.565 nan 8.190 nan 0.000 0.439 134 N N 2.074 120.900 118.700 0.209 0.000 2.725 134 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 134 N C -0.020 175.413 175.510 -0.128 0.000 1.103 134 N CA 1.577 54.681 53.050 0.090 0.000 0.707 134 N CB -0.560 37.825 38.487 -0.171 0.000 1.043 134 N HN 0.888 nan 8.380 nan 0.000 0.553 135 S N -0.972 114.464 115.700 -0.440 0.000 2.622 135 S HA 0.442 4.912 4.470 -0.000 0.000 0.275 135 S C 0.527 174.636 174.600 -0.818 0.000 1.112 135 S CA -0.524 57.374 58.200 -0.504 0.000 0.837 135 S CB 0.569 63.704 63.200 -0.107 0.000 1.082 135 S HN 0.219 nan 8.310 nan 0.000 0.456 136 I N 0.074 120.277 120.570 -0.612 0.000 3.684 136 I HA 0.469 4.639 4.170 -0.000 0.000 0.304 136 I C 0.588 176.565 176.117 -0.232 0.000 1.278 136 I CA -0.258 60.768 61.300 -0.456 0.000 1.272 136 I CB -0.046 37.750 38.000 -0.341 0.000 1.029 136 I HN 0.205 nan 8.210 nan 0.000 0.458 137 R N 3.519 123.912 120.500 -0.178 0.000 2.248 137 R HA 0.381 4.720 4.340 -0.000 0.000 0.337 137 R C -2.353 173.901 176.300 -0.077 0.000 1.106 137 R CA -1.867 54.176 56.100 -0.094 0.000 0.959 137 R CB -0.081 30.185 30.300 -0.058 0.000 1.075 137 R HN 0.139 nan 8.270 nan 0.000 0.480 138 P HA 0.013 nan 4.420 nan 0.000 0.266 138 P C 1.073 178.366 177.300 -0.012 0.000 1.195 138 P CA 0.084 63.167 63.100 -0.028 0.000 0.768 138 P CB 0.460 32.152 31.700 -0.013 0.000 0.838 139 I N -0.428 120.144 120.570 0.005 0.000 3.226 139 I HA 0.438 4.608 4.170 -0.000 0.000 0.277 139 I C 0.493 176.618 176.117 0.014 0.000 1.243 139 I CA 0.296 61.602 61.300 0.009 0.000 1.459 139 I CB 0.045 38.058 38.000 0.022 0.000 1.093 139 I HN 0.166 nan 8.210 nan 0.000 0.453 140 A N 0.912 123.743 122.820 0.018 0.000 2.577 140 A HA 0.702 5.022 4.320 -0.000 0.000 0.297 140 A C -0.279 177.314 177.584 0.016 0.000 1.060 140 A CA 0.111 52.159 52.037 0.019 0.000 0.697 140 A CB 1.038 20.056 19.000 0.031 0.000 1.281 140 A HN 0.346 nan 8.150 nan 0.000 0.402 141 T N -1.135 113.425 114.554 0.009 0.000 2.816 141 T HA 0.862 5.212 4.350 -0.000 0.000 0.299 141 T C -1.168 173.525 174.700 -0.012 0.000 1.230 141 T CA -0.572 61.532 62.100 0.008 0.000 1.007 141 T CB 2.058 70.935 68.868 0.014 0.000 1.289 141 T HN 0.726 nan 8.240 nan 0.000 0.508 142 E N 0.722 120.910 120.200 -0.020 0.000 2.354 142 E HA 0.427 4.777 4.350 -0.000 0.000 0.283 142 E C -0.897 175.674 176.600 -0.048 0.000 0.938 142 E CA -0.849 55.513 56.400 -0.065 0.000 0.777 142 E CB 2.383 31.990 29.700 -0.156 0.000 1.222 142 E HN 0.942 nan 8.360 nan 0.000 0.423 143 S N 0.373 116.037 115.700 -0.059 0.000 2.560 143 S HA 0.243 4.712 4.470 -0.000 0.000 0.284 143 S C 0.003 174.532 174.600 -0.119 0.000 1.327 143 S CA -0.534 57.627 58.200 -0.065 0.000 1.055 143 S CB 0.864 64.029 63.200 -0.058 0.000 0.868 143 S HN 0.556 nan 8.310 nan 0.000 0.506 144 c N 3.646 122.118 118.600 -0.214 0.000 2.727 144 c HA 0.401 4.971 4.570 -0.000 0.000 0.369 144 c C -0.469 173.230 174.090 -0.651 0.000 1.067 144 c CA -0.760 55.329 56.329 -0.400 0.000 1.273 144 c CB 0.278 42.518 42.510 -0.449 0.000 1.778 144 c HN 0.996 nan 8.230 nan 0.000 0.467 145 N N 4.312 122.793 118.700 -0.365 0.000 2.605 145 N HA 0.195 4.934 4.740 -0.000 0.000 0.258 145 N C 0.698 176.101 175.510 -0.178 0.000 1.156 145 N CA -0.154 52.758 53.050 -0.231 0.000 1.008 145 N CB -0.072 38.345 38.487 -0.117 0.000 1.354 145 N HN 0.679 nan 8.380 nan 0.000 0.509 146 F N 0.659 120.701 119.950 0.153 0.000 2.186 146 F HA 0.064 4.591 4.527 -0.000 0.000 0.299 146 F C 2.422 178.244 175.800 0.037 0.000 1.090 146 F CA 0.941 59.036 58.000 0.159 0.000 1.307 146 F CB -0.775 38.384 39.000 0.266 0.000 1.019 146 F HN 0.432 nan 8.300 nan 0.000 0.489 147 G N -1.129 107.798 108.800 0.211 0.000 2.440 147 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.218 147 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.218 147 G C 1.382 176.306 174.900 0.040 0.000 1.154 147 G CA 1.273 46.439 45.100 0.111 0.000 0.767 147 G HN 0.465 nan 8.290 nan 0.000 0.552 148 H N 0.466 119.498 119.070 -0.063 0.000 2.545 148 H HA 0.106 4.662 4.556 -0.000 0.000 0.282 148 H C 1.153 176.377 175.328 -0.172 0.000 1.020 148 H CA 1.048 57.035 56.048 -0.101 0.000 1.243 148 H CB 0.123 29.823 29.762 -0.104 0.000 1.377 148 H HN 0.274 nan 8.280 nan 0.000 0.581 149 N N 0.436 119.013 118.700 -0.206 0.000 2.416 149 N HA -0.035 4.705 4.740 -0.000 0.000 0.267 149 N C -0.760 174.611 175.510 -0.231 0.000 1.294 149 N CA -0.169 52.633 53.050 -0.413 0.000 0.891 149 N CB 0.066 37.851 38.487 -1.170 0.000 1.238 149 N HN 0.399 nan 8.380 nan 0.000 0.508 150 N N 0.660 119.293 118.700 -0.112 0.000 2.357 150 N HA -0.080 4.660 4.740 -0.000 0.000 0.257 150 N C 1.171 176.664 175.510 -0.028 0.000 1.250 150 N CA 1.397 54.427 53.050 -0.033 0.000 0.862 150 N CB 0.432 38.898 38.487 -0.035 0.000 1.066 150 N HN 0.413 nan 8.380 nan 0.000 0.468 151 G N 1.896 110.706 108.800 0.016 0.000 2.189 151 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.267 151 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.267 151 G C -0.081 174.843 174.900 0.039 0.000 0.975 151 G CA 0.225 45.338 45.100 0.021 0.000 0.644 151 G HN 0.653 nan 8.290 nan 0.000 0.537 152 E N 0.186 120.420 120.200 0.057 0.000 2.250 152 E HA 0.380 4.730 4.350 -0.000 0.000 0.269 152 E C 0.215 176.931 176.600 0.193 0.000 1.018 152 E CA -0.726 55.734 56.400 0.099 0.000 0.873 152 E CB 1.254 30.985 29.700 0.052 0.000 1.134 152 E HN 0.320 nan 8.360 nan 0.000 0.403 153 K N 0.932 121.396 120.400 0.106 0.000 2.249 153 K HA 0.411 4.731 4.320 -0.000 0.000 0.280 153 K C -1.044 175.425 176.600 -0.218 0.000 1.033 153 K CA -0.230 56.028 56.287 -0.049 0.000 0.946 153 K CB 0.841 33.305 32.500 -0.060 0.000 1.005 153 K HN 0.496 nan 8.250 nan 0.000 0.469 154 A N 4.404 126.804 122.820 -0.701 0.000 2.337 154 A HA 0.372 4.692 4.320 -0.000 0.000 0.329 154 A C -1.094 176.011 177.584 -0.799 0.000 1.146 154 A CA -0.749 50.582 52.037 -1.176 0.000 0.800 154 A CB 0.792 18.598 19.000 -1.990 0.000 1.220 154 A HN 0.821 nan 8.150 nan 0.000 0.472 155 E N 1.137 121.003 120.200 -0.557 0.000 2.133 155 E HA 0.507 4.857 4.350 -0.000 0.000 0.274 155 E C -1.157 175.219 176.600 -0.373 0.000 0.930 155 E CA -0.577 55.604 56.400 -0.365 0.000 0.770 155 E CB 2.026 31.594 29.700 -0.219 0.000 1.104 155 E HN 0.367 nan 8.360 nan 0.000 0.403 156 V N 3.538 123.185 119.914 -0.445 0.000 2.628 156 V HA 0.489 4.609 4.120 -0.000 0.000 0.306 156 V C -0.151 175.709 176.094 -0.389 0.000 1.045 156 V CA -0.849 61.183 62.300 -0.446 0.000 0.905 156 V CB 1.862 33.239 31.823 -0.743 0.000 0.997 156 V HN 0.614 nan 8.190 nan 0.000 0.436 157 R N 4.057 124.443 120.500 -0.190 0.000 2.502 157 R HA 0.716 5.055 4.340 -0.000 0.000 0.300 157 R C -1.483 174.797 176.300 -0.032 0.000 0.984 157 R CA -0.535 55.500 56.100 -0.107 0.000 0.882 157 R CB 2.216 32.475 30.300 -0.067 0.000 1.180 157 R HN 0.602 nan 8.270 nan 0.000 0.444 158 I N 2.193 122.761 120.570 -0.003 0.000 2.498 158 I HA 0.371 4.541 4.170 -0.000 0.000 0.290 158 I C -0.156 175.967 176.117 0.009 0.000 1.032 158 I CA -0.700 60.634 61.300 0.056 0.000 1.073 158 I CB 2.485 40.561 38.000 0.126 0.000 1.251 158 I HN 0.620 nan 8.210 nan 0.000 0.426 159 T N 1.897 116.425 114.554 -0.043 0.000 2.893 159 T HA 0.503 4.852 4.350 -0.000 0.000 0.293 159 T C -1.247 173.319 174.700 -0.225 0.000 1.027 159 T CA -0.780 61.227 62.100 -0.155 0.000 0.988 159 T CB 1.920 70.709 68.868 -0.131 0.000 1.043 159 T HN 0.392 nan 8.240 nan 0.000 0.461 160 Y N 2.007 121.934 120.300 -0.621 0.000 2.326 160 Y HA 0.532 5.082 4.550 -0.000 0.000 0.331 160 Y C -1.083 174.578 175.900 -0.398 0.000 0.962 160 Y CA -1.313 56.423 58.100 -0.607 0.000 1.167 160 Y CB 1.595 39.384 38.460 -1.119 0.000 1.148 160 Y HN 0.855 nan 8.280 nan 0.000 0.463 161 D N 3.446 123.376 120.400 -0.784 0.000 2.467 161 D HA 0.152 4.792 4.640 -0.000 0.000 0.220 161 D C 0.927 176.754 176.300 -0.788 0.000 1.103 161 D CA 0.255 53.906 54.000 -0.582 0.000 0.886 161 D CB 0.986 41.578 40.800 -0.348 0.000 1.025 161 D HN 0.583 nan 8.370 nan 0.000 0.514 162 S N 3.158 118.436 115.700 -0.703 0.000 2.365 162 S HA -0.134 4.336 4.470 -0.000 0.000 0.225 162 S C -0.696 173.760 174.600 -0.241 0.000 1.039 162 S CA 0.730 58.651 58.200 -0.466 0.000 1.033 162 S CB -1.243 61.894 63.200 -0.104 0.000 0.887 162 S HN 0.404 nan 8.310 nan 0.000 0.447 163 P HA -0.048 nan 4.420 nan 0.000 0.218 163 P C 0.934 178.171 177.300 -0.105 0.000 1.146 163 P CA 1.353 64.390 63.100 -0.105 0.000 0.813 163 P CB -0.082 31.563 31.700 -0.092 0.000 0.778 164 K N -2.154 118.151 120.400 -0.159 0.000 2.358 164 K HA 0.170 4.490 4.320 -0.000 0.000 0.200 164 K C -0.009 176.520 176.600 -0.119 0.000 1.030 164 K CA -0.047 56.167 56.287 -0.122 0.000 1.097 164 K CB -0.212 32.214 32.500 -0.124 0.000 0.862 164 K HN 0.021 nan 8.250 nan 0.000 0.534 165 N N 2.172 120.765 118.700 -0.178 0.000 2.735 165 N HA -0.189 4.550 4.740 -0.000 0.000 0.248 165 N C -1.022 174.458 175.510 -0.049 0.000 1.083 165 N CA 0.588 53.603 53.050 -0.058 0.000 0.703 165 N CB -0.635 37.890 38.487 0.064 0.000 1.005 165 N HN 0.226 nan 8.380 nan 0.000 0.550 166 D N 0.845 121.097 120.400 -0.247 0.000 2.329 166 D HA 0.405 5.045 4.640 -0.000 0.000 0.232 166 D C -1.047 175.206 176.300 -0.078 0.000 1.088 166 D CA -0.491 53.434 54.000 -0.126 0.000 0.835 166 D CB 0.821 41.534 40.800 -0.144 0.000 1.078 166 D HN 0.140 nan 8.370 nan 0.000 0.495 167 L N 4.719 126.007 121.223 0.109 0.000 2.287 167 L HA 0.531 4.871 4.340 -0.000 0.000 0.287 167 L C -0.728 176.197 176.870 0.091 0.000 1.022 167 L CA -0.291 54.653 54.840 0.173 0.000 0.814 167 L CB 0.818 43.026 42.059 0.248 0.000 1.217 167 L HN 0.356 nan 8.230 nan 0.000 0.420 168 R N 4.119 124.653 120.500 0.057 0.000 2.599 168 R HA 0.809 5.149 4.340 -0.000 0.000 0.295 168 R C -1.527 174.823 176.300 0.082 0.000 0.963 168 R CA -0.979 55.156 56.100 0.058 0.000 0.883 168 R CB 2.371 32.680 30.300 0.015 0.000 1.171 168 R HN 0.403 nan 8.270 nan 0.000 0.450 169 V N 1.408 121.390 119.914 0.113 0.000 2.588 169 V HA 0.434 4.553 4.120 -0.000 0.000 0.304 169 V C -0.512 175.673 176.094 0.150 0.000 1.042 169 V CA -0.695 61.689 62.300 0.141 0.000 0.877 169 V CB 2.080 34.009 31.823 0.176 0.000 0.996 169 V HN 0.766 nan 8.190 nan 0.000 0.425 170 S N 4.775 120.546 115.700 0.117 0.000 2.532 170 S HA 0.790 5.260 4.470 -0.000 0.000 0.299 170 S C -0.869 173.772 174.600 0.070 0.000 1.105 170 S CA -0.452 57.810 58.200 0.102 0.000 1.018 170 S CB 1.717 64.942 63.200 0.041 0.000 1.021 170 S HN 0.701 nan 8.310 nan 0.000 0.483 171 L N 3.941 125.214 121.223 0.084 0.000 2.388 171 L HA 0.867 5.207 4.340 -0.000 0.000 0.264 171 L C -1.939 174.904 176.870 -0.046 0.000 0.998 171 L CA -0.959 53.882 54.840 0.001 0.000 0.817 171 L CB 1.726 43.856 42.059 0.119 0.000 1.338 171 L HN 0.631 nan 8.230 nan 0.000 0.414 172 L N 3.584 124.707 121.223 -0.166 0.000 2.464 172 L HA 0.485 4.825 4.340 -0.000 0.000 0.266 172 L C -1.993 174.747 176.870 -0.216 0.000 0.965 172 L CA -0.025 54.747 54.840 -0.113 0.000 0.833 172 L CB 1.902 43.917 42.059 -0.073 0.000 1.296 172 L HN 0.503 nan 8.230 nan 0.000 0.405 173 Y N 6.750 127.021 120.300 -0.048 0.000 2.593 173 Y HA 0.421 4.971 4.550 -0.000 0.000 0.331 173 Y C -1.758 174.121 175.900 -0.035 0.000 0.986 173 Y CA -1.825 56.242 58.100 -0.055 0.000 1.262 173 Y CB 1.051 39.498 38.460 -0.021 0.000 1.098 173 Y HN 0.576 nan 8.280 nan 0.000 0.506 174 P HA -0.244 nan 4.420 nan 0.000 0.216 174 P C 1.596 178.932 177.300 0.061 0.000 1.150 174 P CA 2.288 65.416 63.100 0.046 0.000 0.843 174 P CB 0.296 32.003 31.700 0.013 0.000 0.787 175 S N -1.034 114.715 115.700 0.082 0.000 2.382 175 S HA -0.137 4.333 4.470 -0.000 0.000 0.228 175 S C 1.939 176.568 174.600 0.048 0.000 1.027 175 S CA 1.713 59.945 58.200 0.054 0.000 0.991 175 S CB -1.325 61.900 63.200 0.043 0.000 0.823 175 S HN 0.292 nan 8.310 nan 0.000 0.469 176 S N 0.173 115.916 115.700 0.072 0.000 2.505 176 S HA 0.307 4.776 4.470 -0.000 0.000 0.216 176 S C 0.372 175.012 174.600 0.068 0.000 1.018 176 S CA 0.188 58.429 58.200 0.069 0.000 0.911 176 S CB -0.303 62.949 63.200 0.087 0.000 0.818 176 S HN 0.529 nan 8.310 nan 0.000 0.497 177 E N 0.554 120.802 120.200 0.080 0.000 3.181 177 E HA -0.161 4.188 4.350 -0.000 0.000 0.293 177 E C -0.873 175.767 176.600 0.066 0.000 0.936 177 E CA 0.571 57.008 56.400 0.062 0.000 0.975 177 E CB -1.720 28.002 29.700 0.036 0.000 1.496 177 E HN 0.734 nan 8.360 nan 0.000 0.429 178 E N 0.884 121.145 120.200 0.102 0.000 2.313 178 E HA 0.279 4.629 4.350 -0.000 0.000 0.276 178 E C -0.123 176.547 176.600 0.117 0.000 1.031 178 E CA 0.149 56.605 56.400 0.092 0.000 0.857 178 E CB 0.978 30.736 29.700 0.096 0.000 1.040 178 E HN 0.050 nan 8.360 nan 0.000 0.408 179 K N 1.835 122.285 120.400 0.083 0.000 2.259 179 K HA 0.577 4.897 4.320 -0.000 0.000 0.249 179 K C -1.125 175.536 176.600 0.102 0.000 0.942 179 K CA -0.726 55.614 56.287 0.089 0.000 0.816 179 K CB 1.725 34.275 32.500 0.084 0.000 1.155 179 K HN 0.457 nan 8.250 nan 0.000 0.428 180 c N 1.305 119.975 118.600 0.116 0.000 2.797 180 c HA 0.581 5.151 4.570 -0.000 0.000 0.306 180 c C -1.122 173.056 174.090 0.147 0.000 1.207 180 c CA -0.881 55.496 56.329 0.080 0.000 1.507 180 c CB 0.831 43.388 42.510 0.080 0.000 2.028 180 c HN 1.104 nan 8.230 nan 0.000 0.475 181 H N -0.999 118.111 119.070 0.066 0.000 3.046 181 H HA 0.883 5.439 4.556 -0.000 0.000 0.361 181 H C -1.591 173.773 175.328 0.060 0.000 1.235 181 H CA -0.932 55.154 56.048 0.064 0.000 1.146 181 H CB 1.343 31.127 29.762 0.036 0.000 1.859 181 H HN 0.637 nan 8.280 nan 0.000 0.548 182 V N 1.819 121.809 119.914 0.127 0.000 3.023 182 V HA 0.680 4.800 4.120 -0.000 0.000 0.294 182 V C -1.335 174.829 176.094 0.116 0.000 1.324 182 V CA 0.314 62.660 62.300 0.077 0.000 0.979 182 V CB 2.099 33.938 31.823 0.025 0.000 1.093 182 V HN 1.471 nan 8.190 nan 0.000 0.434 183 S N 4.379 120.140 115.700 0.103 0.000 2.627 183 S HA 1.054 5.524 4.470 -0.000 0.000 0.283 183 S C -0.583 174.060 174.600 0.072 0.000 1.127 183 S CA -0.194 58.058 58.200 0.087 0.000 0.863 183 S CB 2.116 65.361 63.200 0.075 0.000 1.121 183 S HN 2.426 nan 8.310 nan 0.000 0.479 184 A N 0.511 123.375 122.820 0.073 0.000 2.597 184 A HA 0.722 5.041 4.320 -0.000 0.000 0.292 184 A C -0.728 176.902 177.584 0.078 0.000 1.057 184 A CA -0.802 51.276 52.037 0.068 0.000 0.674 184 A CB 0.975 20.018 19.000 0.072 0.000 1.278 184 A HN 0.823 nan 8.150 nan 0.000 0.416 185 T N 1.454 116.047 114.554 0.065 0.000 2.728 185 T HA 0.544 4.894 4.350 -0.000 0.000 0.296 185 T C -0.635 174.126 174.700 0.101 0.000 0.940 185 T CA -0.086 62.058 62.100 0.073 0.000 1.013 185 T CB 0.392 69.286 68.868 0.043 0.000 0.912 185 T HN 0.843 nan 8.240 nan 0.000 0.484 186 V N 7.009 127.020 119.914 0.162 0.000 2.488 186 V HA 0.351 4.471 4.120 -0.000 0.000 0.293 186 V C -2.350 173.875 176.094 0.218 0.000 1.027 186 V CA -2.010 60.391 62.300 0.168 0.000 0.862 186 V CB 2.031 33.952 31.823 0.163 0.000 1.008 186 V HN 0.658 nan 8.190 nan 0.000 0.428 187 P HA 0.271 nan 4.420 nan 0.000 0.266 187 P C 1.088 178.474 177.300 0.144 0.000 1.586 187 P CA -0.112 63.091 63.100 0.171 0.000 1.088 187 P CB 1.021 32.791 31.700 0.117 0.000 1.584 188 L N 2.412 123.713 121.223 0.129 0.000 2.021 188 L HA -0.235 4.105 4.340 -0.000 0.000 0.215 188 L C 2.618 179.524 176.870 0.061 0.000 1.074 188 L CA 1.999 56.844 54.840 0.008 0.000 0.760 188 L CB -0.693 41.238 42.059 -0.214 0.000 0.889 188 L HN 0.358 nan 8.230 nan 0.000 0.433 189 E N 0.922 121.177 120.200 0.093 0.000 2.267 189 E HA -0.254 4.096 4.350 -0.000 0.000 0.197 189 E C 1.594 178.243 176.600 0.081 0.000 0.998 189 E CA 1.404 57.853 56.400 0.082 0.000 0.830 189 E CB -0.185 29.571 29.700 0.093 0.000 0.751 189 E HN 0.529 nan 8.360 nan 0.000 0.491 190 K N -0.195 120.264 120.400 0.099 0.000 2.323 190 K HA 0.068 4.388 4.320 -0.000 0.000 0.197 190 K C 1.714 178.403 176.600 0.148 0.000 1.043 190 K CA 0.456 56.810 56.287 0.112 0.000 0.997 190 K CB 0.408 32.974 32.500 0.109 0.000 0.807 190 K HN 0.036 nan 8.250 nan 0.000 0.497 191 E N 0.586 120.874 120.200 0.147 0.000 2.364 191 E HA 0.009 4.359 4.350 -0.000 0.000 0.196 191 E C 0.915 177.633 176.600 0.197 0.000 0.990 191 E CA 0.378 56.890 56.400 0.186 0.000 0.886 191 E CB 0.717 30.521 29.700 0.172 0.000 0.866 191 E HN 0.110 nan 8.360 nan 0.000 0.493 192 V N -1.791 118.195 119.914 0.120 0.000 3.155 192 V HA 0.477 4.597 4.120 -0.000 0.000 0.313 192 V C 0.030 176.096 176.094 -0.046 0.000 1.162 192 V CA -1.177 61.167 62.300 0.074 0.000 1.048 192 V CB 2.005 33.850 31.823 0.037 0.000 1.092 192 V HN -0.178 nan 8.190 nan 0.000 0.447 193 E N 0.328 120.459 120.200 -0.115 0.000 2.369 193 E HA 0.151 4.501 4.350 -0.000 0.000 0.255 193 E C 0.145 176.736 176.600 -0.015 0.000 1.172 193 E CA -0.191 56.121 56.400 -0.147 0.000 0.932 193 E CB 0.645 30.251 29.700 -0.157 0.000 1.040 193 E HN 0.774 nan 8.360 nan 0.000 0.454 194 D N 0.406 120.829 120.400 0.038 0.000 2.158 194 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 194 D C -0.265 176.042 176.300 0.011 0.000 0.995 194 D CA 1.380 55.421 54.000 0.070 0.000 0.846 194 D CB 0.031 40.939 40.800 0.181 0.000 0.941 194 D HN 0.307 nan 8.370 nan 0.000 0.456 195 W N -0.491 120.809 121.300 -0.001 0.000 2.761 195 W HA 0.488 5.147 4.660 -0.000 0.000 0.340 195 W C -0.273 176.221 176.519 -0.042 0.000 1.072 195 W CA -0.931 56.417 57.345 0.006 0.000 1.215 195 W CB 1.419 30.879 29.460 0.001 0.000 1.420 195 W HN -0.293 nan 8.180 nan 0.000 0.519 196 V N -0.811 119.201 119.914 0.162 0.000 3.181 196 V HA 0.794 4.914 4.120 -0.000 0.000 0.308 196 V C -0.687 175.396 176.094 -0.017 0.000 1.214 196 V CA -1.151 61.158 62.300 0.016 0.000 1.053 196 V CB 1.759 33.550 31.823 -0.053 0.000 1.069 196 V HN 0.349 nan 8.190 nan 0.000 0.441 197 S N 1.173 116.783 115.700 -0.151 0.000 2.451 197 S HA 0.772 5.242 4.470 -0.000 0.000 0.301 197 S C -0.284 174.222 174.600 -0.155 0.000 1.116 197 S CA -0.345 57.751 58.200 -0.174 0.000 1.093 197 S CB 1.351 64.296 63.200 -0.424 0.000 1.017 197 S HN 1.564 nan 8.310 nan 0.000 0.482 198 V N 1.029 120.948 119.914 0.009 0.000 2.547 198 V HA 1.092 5.212 4.120 -0.000 0.000 0.299 198 V C 0.408 176.654 176.094 0.253 0.000 1.040 198 V CA -0.060 62.223 62.300 -0.027 0.000 0.913 198 V CB 0.811 32.531 31.823 -0.172 0.000 0.992 198 V HN 1.024 nan 8.190 nan 0.000 0.449 199 G N 2.665 111.330 108.800 -0.225 0.000 2.392 199 G HA2 0.520 4.480 3.960 -0.000 0.000 0.260 199 G HA3 0.520 4.480 3.960 -0.000 0.000 0.260 199 G C -1.790 172.334 174.900 -1.293 0.000 1.226 199 G CA -0.621 44.075 45.100 -0.674 0.000 0.913 199 G HN 0.757 nan 8.290 nan 0.000 0.483 200 F N -0.176 119.327 119.950 -0.745 0.000 2.620 200 F HA 0.878 5.405 4.527 -0.000 0.000 0.320 200 F C 0.458 175.917 175.800 -0.569 0.000 1.069 200 F CA -0.769 56.875 58.000 -0.594 0.000 0.953 200 F CB 2.552 41.196 39.000 -0.592 0.000 1.322 200 F HN 0.574 nan 8.300 nan 0.000 0.479 201 S N 0.443 116.037 115.700 -0.176 0.000 2.550 201 S HA 0.918 5.387 4.470 -0.000 0.000 0.270 201 S C -1.658 172.824 174.600 -0.195 0.000 1.145 201 S CA -0.288 57.793 58.200 -0.198 0.000 0.852 201 S CB 1.588 64.694 63.200 -0.157 0.000 1.119 201 S HN 1.160 nan 8.310 nan 0.000 0.465 202 A N 1.749 124.427 122.820 -0.237 0.000 2.604 202 A HA 0.850 5.169 4.320 -0.000 0.000 0.295 202 A C -0.731 176.676 177.584 -0.295 0.000 1.067 202 A CA -0.508 51.300 52.037 -0.382 0.000 0.683 202 A CB 1.424 20.035 19.000 -0.650 0.000 1.281 202 A HN 1.208 nan 8.150 nan 0.000 0.407 203 T N -1.349 113.042 114.554 -0.272 0.000 2.912 203 T HA 0.763 5.113 4.350 -0.000 0.000 0.299 203 T C -0.247 174.548 174.700 0.158 0.000 1.052 203 T CA -0.456 61.622 62.100 -0.037 0.000 0.996 203 T CB 1.641 70.500 68.868 -0.015 0.000 1.070 203 T HN 1.214 nan 8.240 nan 0.000 0.465 204 S N 0.791 116.643 115.700 0.253 0.000 2.593 204 S HA 0.727 5.196 4.470 -0.000 0.000 0.297 204 S C 0.934 175.713 174.600 0.299 0.000 1.112 204 S CA -0.275 58.108 58.200 0.305 0.000 1.043 204 S CB 0.524 63.852 63.200 0.214 0.000 1.054 204 S HN 1.222 nan 8.310 nan 0.000 0.516 205 G N 1.766 110.634 108.800 0.114 0.000 2.562 205 G HA2 0.157 4.117 3.960 -0.000 0.000 0.233 205 G HA3 0.157 4.117 3.960 -0.000 0.000 0.233 205 G C 0.794 175.776 174.900 0.136 0.000 1.266 205 G CA -0.170 44.934 45.100 0.008 0.000 0.852 205 G HN 0.783 nan 8.290 nan 0.000 0.581 206 S N 0.479 116.281 115.700 0.170 0.000 2.461 206 S HA 0.031 4.501 4.470 -0.000 0.000 0.228 206 S C 0.981 175.625 174.600 0.073 0.000 1.005 206 S CA 0.782 59.067 58.200 0.140 0.000 0.942 206 S CB 0.031 63.331 63.200 0.166 0.000 0.776 206 S HN 0.607 nan 8.310 nan 0.000 0.514 207 K N 0.667 121.093 120.400 0.043 0.000 2.221 207 K HA 0.548 4.868 4.320 -0.000 0.000 0.243 207 K C 1.100 177.708 176.600 0.013 0.000 0.968 207 K CA -0.419 55.883 56.287 0.025 0.000 0.846 207 K CB 0.743 33.252 32.500 0.016 0.000 1.141 207 K HN -0.051 nan 8.250 nan 0.000 0.434 208 K N 1.629 122.036 120.400 0.011 0.000 2.127 208 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 208 K C 1.615 178.214 176.600 -0.003 0.000 1.047 208 K CA 2.317 58.607 56.287 0.006 0.000 0.927 208 K CB -0.786 31.717 32.500 0.005 0.000 0.716 208 K HN 0.807 nan 8.250 nan 0.000 0.450 209 E N 0.588 120.785 120.200 -0.006 0.000 2.481 209 E HA -0.074 4.276 4.350 -0.000 0.000 0.195 209 E C 1.245 177.830 176.600 -0.024 0.000 1.047 209 E CA 1.495 57.887 56.400 -0.013 0.000 0.867 209 E CB -0.260 29.434 29.700 -0.010 0.000 0.858 209 E HN 0.605 nan 8.360 nan 0.000 0.513 210 T N -1.116 113.419 114.554 -0.032 0.000 3.092 210 T HA 0.095 4.445 4.350 -0.000 0.000 0.258 210 T C 0.798 175.463 174.700 -0.060 0.000 1.031 210 T CA 0.109 62.172 62.100 -0.063 0.000 0.925 210 T CB -0.282 68.525 68.868 -0.101 0.000 1.036 210 T HN 0.166 nan 8.240 nan 0.000 0.544 211 T N 0.761 115.299 114.554 -0.028 0.000 2.868 211 T HA 0.559 4.909 4.350 -0.000 0.000 0.292 211 T C -0.405 174.271 174.700 -0.039 0.000 1.028 211 T CA -0.695 61.398 62.100 -0.012 0.000 1.059 211 T CB 1.172 70.041 68.868 0.002 0.000 0.991 211 T HN 0.742 nan 8.240 nan 0.000 0.531 212 E N -0.278 119.888 120.200 -0.057 0.000 2.401 212 E HA 0.495 4.844 4.350 -0.000 0.000 0.280 212 E C -1.189 175.231 176.600 -0.299 0.000 1.039 212 E CA -1.257 55.044 56.400 -0.166 0.000 0.814 212 E CB 1.039 30.616 29.700 -0.205 0.000 1.275 212 E HN 0.745 nan 8.360 nan 0.000 0.448 213 T N -0.852 113.494 114.554 -0.346 0.000 2.943 213 T HA 0.594 4.944 4.350 -0.000 0.000 0.284 213 T C -0.706 173.643 174.700 -0.586 0.000 1.015 213 T CA -0.738 61.173 62.100 -0.316 0.000 1.042 213 T CB 0.849 69.643 68.868 -0.124 0.000 1.055 213 T HN 0.569 nan 8.240 nan 0.000 0.500 214 H N 0.709 119.741 119.070 -0.062 0.000 3.092 214 H HA 0.505 5.061 4.556 -0.000 0.000 0.308 214 H C -0.863 174.376 175.328 -0.148 0.000 1.047 214 H CA -0.783 55.199 56.048 -0.109 0.000 1.466 214 H CB 0.541 30.212 29.762 -0.152 0.000 1.597 214 H HN 0.454 nan 8.280 nan 0.000 0.512 215 N N 1.829 120.508 118.700 -0.035 0.000 2.362 215 N HA 0.384 5.124 4.740 -0.000 0.000 0.298 215 N C -0.751 174.669 175.510 -0.150 0.000 1.048 215 N CA -0.691 52.299 53.050 -0.100 0.000 0.858 215 N CB 2.506 40.972 38.487 -0.035 0.000 1.218 215 N HN 0.209 nan 8.380 nan 0.000 0.488 216 V N 3.076 122.795 119.914 -0.324 0.000 2.398 216 V HA 0.304 4.424 4.120 -0.000 0.000 0.286 216 V C 1.296 177.307 176.094 -0.138 0.000 1.026 216 V CA -0.496 61.602 62.300 -0.337 0.000 0.868 216 V CB 1.283 32.609 31.823 -0.830 0.000 0.982 216 V HN 0.570 nan 8.190 nan 0.000 0.443 217 L N 2.989 124.219 121.223 0.012 0.000 2.357 217 L HA 0.275 4.615 4.340 -0.000 0.000 0.211 217 L C 0.797 177.836 176.870 0.282 0.000 1.075 217 L CA 0.466 55.279 54.840 -0.045 0.000 0.830 217 L CB 0.177 42.086 42.059 -0.251 0.000 0.996 217 L HN 0.797 nan 8.230 nan 0.000 0.467 218 S N -2.271 113.660 115.700 0.384 0.000 2.565 218 S HA 0.568 5.038 4.470 -0.000 0.000 0.269 218 S C -2.075 172.847 174.600 0.537 0.000 1.153 218 S CA -0.704 57.686 58.200 0.318 0.000 0.835 218 S CB 2.439 65.749 63.200 0.183 0.000 1.122 218 S HN 0.184 nan 8.310 nan 0.000 0.462 219 W N 1.888 123.305 121.300 0.196 0.000 3.800 219 W HA 0.634 5.293 4.660 -0.000 0.000 0.299 219 W C -1.671 175.003 176.519 0.259 0.000 1.231 219 W CA -0.253 57.321 57.345 0.381 0.000 1.232 219 W CB 1.257 31.091 29.460 0.624 0.000 1.291 219 W HN 1.264 nan 8.180 nan 0.000 0.514 220 S N 4.608 120.413 115.700 0.175 0.000 2.548 220 S HA 0.887 5.357 4.470 -0.000 0.000 0.286 220 S C -1.528 172.871 174.600 -0.334 0.000 1.098 220 S CA -0.652 57.424 58.200 -0.207 0.000 0.930 220 S CB 2.683 65.835 63.200 -0.080 0.000 1.070 220 S HN 0.710 nan 8.310 nan 0.000 0.480 221 F N 0.851 120.207 119.950 -0.990 0.000 2.601 221 F HA 0.777 5.304 4.527 -0.000 0.000 0.309 221 F C -0.950 174.454 175.800 -0.660 0.000 1.089 221 F CA -0.158 57.347 58.000 -0.824 0.000 0.940 221 F CB 2.142 40.381 39.000 -1.268 0.000 1.273 221 F HN 0.819 nan 8.300 nan 0.000 0.450 222 S N 2.924 118.057 115.700 -0.944 0.000 2.603 222 S HA 0.641 5.111 4.470 -0.000 0.000 0.274 222 S C -1.666 172.564 174.600 -0.616 0.000 1.168 222 S CA -0.327 57.546 58.200 -0.546 0.000 0.963 222 S CB 0.950 63.967 63.200 -0.304 0.000 1.078 222 S HN 1.046 nan 8.310 nan 0.000 0.477 223 S N 3.703 119.234 115.700 -0.281 0.000 2.500 223 S HA 0.808 5.278 4.470 -0.000 0.000 0.301 223 S C -0.945 173.632 174.600 -0.037 0.000 1.092 223 S CA -0.844 57.288 58.200 -0.113 0.000 1.030 223 S CB 1.197 64.448 63.200 0.086 0.000 1.031 223 S HN 0.721 nan 8.310 nan 0.000 0.483 224 N N 0.389 119.044 118.700 -0.075 0.000 2.264 224 N HA 0.544 5.284 4.740 -0.000 0.000 0.288 224 N C -1.903 173.555 175.510 -0.088 0.000 1.094 224 N CA -0.550 52.491 53.050 -0.015 0.000 0.817 224 N CB 1.172 39.651 38.487 -0.012 0.000 1.604 224 N HN 0.548 nan 8.380 nan 0.000 0.473 225 F N 1.636 121.591 119.950 0.008 0.000 2.404 225 F HA 0.628 5.155 4.527 -0.000 0.000 0.345 225 F C 0.318 176.118 175.800 -0.001 0.000 1.110 225 F CA -0.218 57.785 58.000 0.005 0.000 1.130 225 F CB 0.621 39.620 39.000 -0.002 0.000 1.129 225 F HN 0.192 nan 8.300 nan 0.000 0.500 226 I N 0.000 120.652 120.570 0.136 0.000 2.984 226 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 226 I CA 0.000 61.345 61.300 0.075 0.000 1.566 226 I CB 0.000 38.010 38.000 0.017 0.000 1.214 226 I HN 0.000 nan 8.210 nan 0.000 0.494