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 1nf8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSGIPEITAY PLPTAQQLPA NLARWSLEPR RAVLLVHAMQ RYFLRPLPES DATA SEQUENCE LRAGLVANAA RLRRWCVEQG VQIAYTAQPG SMTEEQRGLL KDFWGPGMRA DATA SEQUENCE SPADREVVEE LAPGPDDWLL TKWRYSAFFH SDLLQRMRAA GRDQLVLCGV DATA SEQUENCE YAHVGVLIST VDAYSNDIQP FLVADAIADF SEAHHRMALE YAASRCAMVV DATA SEQUENCE TTDEVLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.399 176.300 0.164 0.000 1.140 1 M CA 0.000 55.359 55.300 0.099 0.000 0.988 1 M CB 0.000 32.649 32.600 0.081 0.000 1.302 2 S N -0.598 115.216 115.700 0.191 0.000 2.419 2 S HA 0.049 4.519 4.470 -0.000 0.000 0.233 2 S C 1.654 176.505 174.600 0.418 0.000 1.016 2 S CA 1.753 60.139 58.200 0.310 0.000 0.974 2 S CB -0.086 63.239 63.200 0.208 0.000 0.786 2 S HN 1.045 nan 8.310 nan 0.000 0.492 3 G N 0.863 109.820 108.800 0.261 0.000 2.205 3 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.261 3 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.261 3 G C 0.054 175.103 174.900 0.249 0.000 0.980 3 G CA 0.297 45.538 45.100 0.235 0.000 0.632 3 G HN 0.618 nan 8.290 nan 0.000 0.533 4 I N 3.562 124.232 120.570 0.166 0.000 2.325 4 I HA 0.325 4.495 4.170 -0.000 0.000 0.291 4 I C -1.017 174.915 176.117 -0.309 0.000 1.019 4 I CA -2.000 59.190 61.300 -0.184 0.000 1.302 4 I CB 1.209 39.126 38.000 -0.137 0.000 1.401 4 I HN 0.005 nan 8.210 nan 0.000 0.485 5 P HA 0.167 nan 4.420 nan 0.000 0.276 5 P C -0.784 176.372 177.300 -0.240 0.000 1.261 5 P CA -0.577 62.340 63.100 -0.304 0.000 0.800 5 P CB 0.643 32.160 31.700 -0.305 0.000 1.066 6 E N 0.672 120.798 120.200 -0.123 0.000 2.417 6 E HA 0.143 4.493 4.350 -0.000 0.000 0.261 6 E C 0.045 176.616 176.600 -0.048 0.000 1.000 6 E CA 0.324 56.682 56.400 -0.070 0.000 0.919 6 E CB 0.196 29.877 29.700 -0.032 0.000 0.955 6 E HN 0.352 nan 8.360 nan 0.000 0.455 7 I N 2.530 123.091 120.570 -0.015 0.000 2.339 7 I HA 0.113 4.283 4.170 -0.000 0.000 0.290 7 I C 0.440 176.612 176.117 0.091 0.000 0.994 7 I CA -0.428 60.909 61.300 0.061 0.000 1.191 7 I CB 1.487 39.551 38.000 0.107 0.000 1.343 7 I HN 0.149 nan 8.210 nan 0.000 0.458 8 T N 5.378 120.008 114.554 0.126 0.000 2.845 8 T HA 0.440 4.790 4.350 -0.000 0.000 0.288 8 T C 0.390 175.206 174.700 0.193 0.000 0.980 8 T CA -0.433 61.742 62.100 0.126 0.000 1.071 8 T CB 1.332 70.262 68.868 0.104 0.000 0.941 8 T HN 0.693 nan 8.240 nan 0.000 0.487 9 A N 3.209 126.102 122.820 0.121 0.000 2.531 9 A HA 0.481 4.801 4.320 -0.000 0.000 0.236 9 A C -0.455 177.231 177.584 0.170 0.000 1.062 9 A CA 0.108 52.193 52.037 0.080 0.000 0.760 9 A CB -0.534 18.482 19.000 0.027 0.000 0.995 9 A HN 0.897 nan 8.150 nan 0.000 0.501 10 Y N -0.297 120.025 120.300 0.036 0.000 2.581 10 Y HA 0.708 5.258 4.550 -0.000 0.000 0.337 10 Y C -3.122 172.778 175.900 0.000 0.000 1.108 10 Y CA -2.955 55.155 58.100 0.017 0.000 1.033 10 Y CB 0.390 38.862 38.460 0.020 0.000 1.318 10 Y HN 0.452 nan 8.280 nan 0.000 0.459 11 P HA 0.306 nan 4.420 nan 0.000 0.275 11 P C -0.672 176.628 177.300 -0.001 0.000 1.227 11 P CA -0.292 62.807 63.100 -0.001 0.000 0.781 11 P CB 0.906 32.623 31.700 0.028 0.000 0.906 12 L N 4.824 125.999 121.223 -0.081 0.000 2.456 12 L HA 0.214 4.554 4.340 -0.000 0.000 0.272 12 L C -1.617 175.223 176.870 -0.049 0.000 1.189 12 L CA -1.640 53.157 54.840 -0.071 0.000 0.846 12 L CB -0.340 41.699 42.059 -0.033 0.000 1.111 12 L HN 0.300 nan 8.230 nan 0.000 0.475 13 P HA 0.107 nan 4.420 nan 0.000 0.271 13 P C -0.479 176.813 177.300 -0.013 0.000 1.218 13 P CA -0.423 62.650 63.100 -0.045 0.000 0.780 13 P CB 0.751 32.421 31.700 -0.050 0.000 0.901 14 T N -1.911 112.637 114.554 -0.010 0.000 2.881 14 T HA 0.483 4.833 4.350 -0.000 0.000 0.278 14 T C 1.468 176.166 174.700 -0.004 0.000 0.982 14 T CA -0.177 61.919 62.100 -0.007 0.000 0.989 14 T CB 0.854 69.717 68.868 -0.008 0.000 1.058 14 T HN 0.333 nan 8.240 nan 0.000 0.529 15 A N 0.468 123.285 122.820 -0.005 0.000 1.940 15 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 15 A C 2.256 179.837 177.584 -0.005 0.000 1.176 15 A CA 1.665 53.699 52.037 -0.004 0.000 0.631 15 A CB -1.100 17.895 19.000 -0.008 0.000 0.814 15 A HN 0.823 nan 8.150 nan 0.000 0.446 16 Q N -0.519 119.277 119.800 -0.007 0.000 2.369 16 Q HA -0.045 4.295 4.340 -0.000 0.000 0.206 16 Q C 1.692 177.687 176.000 -0.009 0.000 0.963 16 Q CA 1.248 57.046 55.803 -0.008 0.000 0.894 16 Q CB -0.080 28.653 28.738 -0.009 0.000 0.965 16 Q HN 0.815 nan 8.270 nan 0.000 0.475 17 Q N -0.612 119.183 119.800 -0.008 0.000 2.319 17 Q HA 0.198 4.538 4.340 -0.000 0.000 0.202 17 Q C -0.364 175.632 176.000 -0.006 0.000 0.896 17 Q CA -0.156 55.642 55.803 -0.009 0.000 0.942 17 Q CB 0.541 29.272 28.738 -0.012 0.000 1.083 17 Q HN 0.297 nan 8.270 nan 0.000 0.510 18 L N 2.838 124.060 121.223 -0.001 0.000 2.417 18 L HA 0.270 4.609 4.340 -0.000 0.000 0.268 18 L C -1.822 175.046 176.870 -0.004 0.000 1.158 18 L CA -1.913 52.930 54.840 0.006 0.000 0.819 18 L CB -0.168 41.897 42.059 0.011 0.000 1.112 18 L HN -0.018 nan 8.230 nan 0.000 0.458 19 P HA 0.169 nan 4.420 nan 0.000 0.274 19 P C -0.804 176.479 177.300 -0.027 0.000 1.231 19 P CA -0.561 62.529 63.100 -0.018 0.000 0.790 19 P CB 0.756 32.446 31.700 -0.017 0.000 0.951 20 A N 2.799 125.597 122.820 -0.038 0.000 2.488 20 A HA 0.108 4.428 4.320 -0.000 0.000 0.249 20 A C 0.484 178.027 177.584 -0.068 0.000 1.083 20 A CA -0.213 51.795 52.037 -0.048 0.000 0.768 20 A CB -0.664 18.306 19.000 -0.050 0.000 1.017 20 A HN 0.518 nan 8.150 nan 0.000 0.496 21 N N 1.806 120.460 118.700 -0.077 0.000 2.520 21 N HA 0.212 4.952 4.740 -0.000 0.000 0.273 21 N C 0.872 176.293 175.510 -0.149 0.000 1.155 21 N CA -0.132 52.847 53.050 -0.119 0.000 0.967 21 N CB 1.293 39.707 38.487 -0.122 0.000 1.092 21 N HN 0.623 nan 8.380 nan 0.000 0.457 22 L N 0.610 121.718 121.223 -0.191 0.000 2.354 22 L HA 0.207 4.547 4.340 -0.000 0.000 0.212 22 L C 1.243 177.943 176.870 -0.283 0.000 1.091 22 L CA 0.223 54.945 54.840 -0.197 0.000 0.828 22 L CB -0.182 41.772 42.059 -0.174 0.000 0.973 22 L HN 0.453 nan 8.230 nan 0.000 0.461 23 A N 0.291 122.845 122.820 -0.444 0.000 2.296 23 A HA 0.397 4.717 4.320 -0.000 0.000 0.264 23 A C 0.582 177.828 177.584 -0.564 0.000 1.097 23 A CA -0.175 51.417 52.037 -0.742 0.000 0.811 23 A CB 0.353 18.433 19.000 -1.534 0.000 1.072 23 A HN 0.183 nan 8.150 nan 0.000 0.495 24 R N -0.150 119.979 120.500 -0.618 0.000 2.668 24 R HA 0.088 4.428 4.340 -0.000 0.000 0.435 24 R C -1.218 175.040 176.300 -0.069 0.000 1.059 24 R CA -0.291 55.660 56.100 -0.249 0.000 1.073 24 R CB 0.069 30.291 30.300 -0.130 0.000 1.401 24 R HN 0.750 nan 8.270 nan 0.000 0.590 25 W N 0.712 122.041 121.300 0.047 0.000 2.184 25 W HA 0.352 5.012 4.660 0.000 0.000 0.338 25 W C 0.740 177.435 176.519 0.293 0.000 1.257 25 W CA -0.592 56.829 57.345 0.127 0.000 1.243 25 W CB 0.623 30.093 29.460 0.016 0.000 1.122 25 W HN -0.133 nan 8.180 nan 0.000 0.585 26 S N 2.107 118.157 115.700 0.584 0.000 2.594 26 S HA 0.410 4.880 4.470 -0.000 0.000 0.296 26 S C -1.207 173.546 174.600 0.255 0.000 1.124 26 S CA -0.738 57.698 58.200 0.393 0.000 1.011 26 S CB 0.613 63.946 63.200 0.221 0.000 1.016 26 S HN 0.315 nan 8.310 nan 0.000 0.485 27 L N 5.242 126.395 121.223 -0.116 0.000 2.418 27 L HA 0.401 4.741 4.340 -0.000 0.000 0.274 27 L C -0.314 176.493 176.870 -0.105 0.000 1.135 27 L CA 0.909 55.473 54.840 -0.459 0.000 0.870 27 L CB 0.244 41.826 42.059 -0.794 0.000 1.154 27 L HN 0.684 nan 8.230 nan 0.000 0.462 28 E N 6.867 127.038 120.200 -0.048 0.000 2.155 28 E HA 0.263 4.613 4.350 -0.000 0.000 0.264 28 E C -2.000 174.588 176.600 -0.020 0.000 0.886 28 E CA -1.730 54.669 56.400 -0.001 0.000 0.752 28 E CB 1.228 30.940 29.700 0.021 0.000 1.133 28 E HN 0.462 nan 8.360 nan 0.000 0.414 29 P HA -0.291 nan 4.420 nan 0.000 0.218 29 P C 1.271 178.520 177.300 -0.086 0.000 1.154 29 P CA 1.558 64.600 63.100 -0.097 0.000 0.872 29 P CB 0.058 31.637 31.700 -0.201 0.000 0.790 30 R N -0.302 120.161 120.500 -0.061 0.000 2.237 30 R HA -0.017 4.322 4.340 -0.000 0.000 0.219 30 R C 1.849 178.135 176.300 -0.023 0.000 1.080 30 R CA 1.168 57.240 56.100 -0.047 0.000 0.995 30 R CB -0.587 29.694 30.300 -0.031 0.000 0.875 30 R HN 0.175 nan 8.270 nan 0.000 0.462 31 R N 0.313 120.807 120.500 -0.010 0.000 2.290 31 R HA 0.271 4.611 4.340 -0.000 0.000 0.197 31 R C 0.179 176.490 176.300 0.019 0.000 0.913 31 R CA 0.367 56.475 56.100 0.014 0.000 1.040 31 R CB 0.852 31.170 30.300 0.030 0.000 0.992 31 R HN 0.199 nan 8.270 nan 0.000 0.500 32 A N 0.650 123.465 122.820 -0.008 0.000 2.337 32 A HA 0.623 4.943 4.320 -0.000 0.000 0.331 32 A C -0.631 176.924 177.584 -0.048 0.000 1.137 32 A CA -0.507 51.529 52.037 -0.000 0.000 0.807 32 A CB 1.525 20.520 19.000 -0.008 0.000 1.250 32 A HN -0.035 nan 8.150 nan 0.000 0.468 33 V N 1.707 121.605 119.914 -0.027 0.000 2.555 33 V HA 0.411 4.531 4.120 -0.000 0.000 0.302 33 V C -0.716 175.346 176.094 -0.053 0.000 1.038 33 V CA -0.538 61.702 62.300 -0.100 0.000 0.887 33 V CB 1.505 33.285 31.823 -0.071 0.000 0.991 33 V HN 0.806 nan 8.190 nan 0.000 0.434 34 L N 5.586 126.744 121.223 -0.108 0.000 2.257 34 L HA 0.564 4.904 4.340 -0.000 0.000 0.290 34 L C -0.690 176.103 176.870 -0.129 0.000 1.044 34 L CA -0.086 54.706 54.840 -0.080 0.000 0.810 34 L CB 1.050 43.057 42.059 -0.085 0.000 1.193 34 L HN 0.611 nan 8.230 nan 0.000 0.425 35 L N 6.683 127.863 121.223 -0.071 0.000 2.255 35 L HA 0.406 4.746 4.340 -0.000 0.000 0.289 35 L C -0.642 176.171 176.870 -0.095 0.000 1.046 35 L CA -0.009 54.786 54.840 -0.076 0.000 0.816 35 L CB 1.243 43.299 42.059 -0.005 0.000 1.197 35 L HN 0.425 nan 8.230 nan 0.000 0.427 36 V N 5.514 125.297 119.914 -0.218 0.000 2.322 36 V HA 0.145 4.265 4.120 -0.000 0.000 0.258 36 V C 0.208 176.257 176.094 -0.074 0.000 1.074 36 V CA -0.549 61.621 62.300 -0.216 0.000 0.909 36 V CB -0.086 31.409 31.823 -0.548 0.000 1.090 36 V HN 0.621 nan 8.190 nan 0.000 0.486 37 H N 5.535 124.544 119.070 -0.102 0.000 2.761 37 H HA 0.423 4.979 4.556 -0.000 0.000 0.284 37 H C 0.856 176.118 175.328 -0.110 0.000 1.105 37 H CA 0.540 56.529 56.048 -0.098 0.000 1.352 37 H CB 0.955 30.645 29.762 -0.121 0.000 1.423 37 H HN 0.891 nan 8.280 nan 0.000 0.464 38 A N 5.891 128.510 122.820 -0.334 0.000 2.822 38 A HA -0.189 4.131 4.320 -0.000 0.000 0.287 38 A C 0.738 178.337 177.584 0.025 0.000 1.479 38 A CA 0.756 52.669 52.037 -0.205 0.000 0.779 38 A CB -1.847 16.852 19.000 -0.500 0.000 1.022 38 A HN 0.674 nan 8.150 nan 0.000 0.532 39 M N 0.626 120.261 119.600 0.059 0.000 3.663 39 M HA 0.103 4.583 4.480 -0.000 0.000 0.198 39 M C 0.680 177.050 176.300 0.118 0.000 1.365 39 M CA 0.742 56.098 55.300 0.093 0.000 1.595 39 M CB -1.109 31.549 32.600 0.097 0.000 1.120 39 M HN 0.607 nan 8.290 nan 0.000 0.522 40 Q N -0.306 119.591 119.800 0.161 0.000 2.227 40 Q HA 0.299 4.639 4.340 -0.000 0.000 0.245 40 Q C 0.977 177.026 176.000 0.080 0.000 0.926 40 Q CA -0.484 55.378 55.803 0.099 0.000 0.895 40 Q CB 1.678 30.457 28.738 0.068 0.000 1.230 40 Q HN 0.390 nan 8.270 nan 0.000 0.450 41 R N 0.566 121.088 120.500 0.038 0.000 2.103 41 R HA -0.258 4.082 4.340 -0.000 0.000 0.242 41 R C 1.941 178.266 176.300 0.042 0.000 1.142 41 R CA 1.859 57.981 56.100 0.037 0.000 0.960 41 R CB -0.381 29.931 30.300 0.020 0.000 0.858 41 R HN 0.656 nan 8.270 nan 0.000 0.439 42 Y N 0.461 120.667 120.300 -0.158 0.000 2.165 42 Y HA -0.233 4.317 4.550 -0.000 0.000 0.286 42 Y C 1.660 177.468 175.900 -0.153 0.000 1.155 42 Y CA 1.547 59.509 58.100 -0.229 0.000 1.164 42 Y CB -0.146 38.049 38.460 -0.442 0.000 0.978 42 Y HN -0.093 nan 8.280 nan 0.000 0.513 43 F N -0.585 119.472 119.950 0.179 0.000 2.558 43 F HA -0.019 4.508 4.527 -0.000 0.000 0.298 43 F C 1.804 177.646 175.800 0.069 0.000 1.119 43 F CA 0.705 58.772 58.000 0.111 0.000 1.451 43 F CB -0.352 38.636 39.000 -0.021 0.000 1.091 43 F HN 0.064 nan 8.300 nan 0.000 0.563 44 L N -1.186 120.146 121.223 0.181 0.000 2.416 44 L HA 0.063 4.403 4.340 -0.000 0.000 0.216 44 L C 2.356 179.277 176.870 0.086 0.000 1.098 44 L CA 0.299 55.217 54.840 0.130 0.000 0.840 44 L CB -0.418 41.694 42.059 0.089 0.000 0.981 44 L HN -0.015 nan 8.230 nan 0.000 0.462 45 R N 0.858 121.379 120.500 0.035 0.000 2.105 45 R HA -0.159 4.181 4.340 -0.000 0.000 0.239 45 R C -0.295 176.009 176.300 0.007 0.000 1.135 45 R CA 1.518 57.618 56.100 -0.001 0.000 0.967 45 R CB -1.274 28.996 30.300 -0.050 0.000 0.861 45 R HN 0.322 nan 8.270 nan 0.000 0.442 46 P HA -0.077 nan 4.420 nan 0.000 0.225 46 P C -0.109 177.229 177.300 0.064 0.000 1.148 46 P CA 0.895 64.008 63.100 0.023 0.000 0.779 46 P CB 0.076 31.792 31.700 0.028 0.000 0.780 47 L N 1.210 122.495 121.223 0.103 0.000 2.380 47 L HA 0.237 4.577 4.340 -0.000 0.000 0.273 47 L C -1.886 175.018 176.870 0.055 0.000 1.138 47 L CA -2.295 52.607 54.840 0.104 0.000 0.832 47 L CB -0.201 41.926 42.059 0.115 0.000 1.124 47 L HN -0.155 nan 8.230 nan 0.000 0.454 48 P HA -0.008 nan 4.420 nan 0.000 0.269 48 P C 0.264 177.571 177.300 0.012 0.000 1.215 48 P CA -0.208 62.907 63.100 0.024 0.000 0.780 48 P CB 0.800 32.514 31.700 0.023 0.000 0.898 49 E N 2.148 122.353 120.200 0.008 0.000 2.118 49 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 49 E C 1.690 178.287 176.600 -0.005 0.000 0.992 49 E CA 2.202 58.605 56.400 0.005 0.000 0.804 49 E CB -0.709 28.993 29.700 0.005 0.000 0.741 49 E HN 0.448 nan 8.360 nan 0.000 0.458 50 S N -0.066 115.626 115.700 -0.014 0.000 2.368 50 S HA -0.181 4.289 4.470 -0.000 0.000 0.225 50 S C 1.976 176.547 174.600 -0.049 0.000 1.030 50 S CA 1.148 59.332 58.200 -0.027 0.000 0.999 50 S CB -0.586 62.597 63.200 -0.029 0.000 0.844 50 S HN 0.324 nan 8.310 nan 0.000 0.459 51 L N 1.942 123.124 121.223 -0.068 0.000 2.072 51 L HA 0.175 4.515 4.340 -0.000 0.000 0.205 51 L C 2.714 179.557 176.870 -0.045 0.000 1.079 51 L CA 1.619 56.393 54.840 -0.110 0.000 0.752 51 L CB -0.830 41.134 42.059 -0.159 0.000 0.906 51 L HN 0.276 nan 8.230 nan 0.000 0.436 52 R N -0.471 120.024 120.500 -0.008 0.000 2.083 52 R HA -0.197 4.143 4.340 -0.000 0.000 0.237 52 R C 2.118 178.423 176.300 0.007 0.000 1.137 52 R CA 1.627 57.736 56.100 0.015 0.000 0.951 52 R CB -0.431 29.883 30.300 0.024 0.000 0.851 52 R HN 0.509 nan 8.270 nan 0.000 0.434 53 A N 0.076 122.895 122.820 -0.002 0.000 1.902 53 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 53 A C 2.350 179.932 177.584 -0.004 0.000 1.181 53 A CA 1.743 53.780 52.037 -0.000 0.000 0.623 53 A CB -1.154 17.844 19.000 -0.004 0.000 0.818 53 A HN 0.592 nan 8.150 nan 0.000 0.443 54 G N -0.146 108.644 108.800 -0.016 0.000 2.421 54 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.216 54 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.216 54 G C 1.505 176.403 174.900 -0.003 0.000 1.171 54 G CA 1.201 46.291 45.100 -0.017 0.000 0.775 54 G HN 0.540 nan 8.290 nan 0.000 0.543 55 L N 0.877 122.100 121.223 0.001 0.000 1.989 55 L HA -0.025 4.315 4.340 -0.000 0.000 0.211 55 L C 2.808 179.691 176.870 0.022 0.000 1.071 55 L CA 1.702 56.554 54.840 0.020 0.000 0.749 55 L CB -0.635 41.441 42.059 0.028 0.000 0.890 55 L HN 0.070 nan 8.230 nan 0.000 0.431 56 V N 0.121 120.048 119.914 0.021 0.000 2.548 56 V HA -0.180 3.940 4.120 -0.000 0.000 0.249 56 V C 2.785 178.894 176.094 0.024 0.000 1.055 56 V CA 1.336 63.652 62.300 0.027 0.000 1.065 56 V CB -1.200 30.640 31.823 0.029 0.000 0.681 56 V HN 0.624 nan 8.190 nan 0.000 0.462 57 A N 0.495 123.325 122.820 0.017 0.000 1.898 57 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 57 A C 2.085 179.678 177.584 0.015 0.000 1.181 57 A CA 1.966 54.012 52.037 0.015 0.000 0.620 57 A CB -0.587 18.418 19.000 0.009 0.000 0.819 57 A HN 0.562 nan 8.150 nan 0.000 0.442 58 N N 0.374 119.081 118.700 0.012 0.000 2.188 58 N HA -0.054 4.686 4.740 -0.000 0.000 0.184 58 N C 1.845 177.362 175.510 0.013 0.000 1.018 58 N CA 1.474 54.529 53.050 0.008 0.000 0.858 58 N CB -0.549 37.942 38.487 0.008 0.000 0.989 58 N HN 0.454 nan 8.380 nan 0.000 0.426 59 A N 0.788 123.619 122.820 0.018 0.000 1.930 59 A HA 0.073 4.393 4.320 -0.000 0.000 0.217 59 A C 2.313 179.913 177.584 0.028 0.000 1.175 59 A CA 1.737 53.785 52.037 0.019 0.000 0.627 59 A CB -0.639 18.373 19.000 0.020 0.000 0.815 59 A HN 0.303 nan 8.150 nan 0.000 0.443 60 A N -0.212 122.628 122.820 0.034 0.000 1.898 60 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 60 A C 2.239 179.852 177.584 0.048 0.000 1.181 60 A CA 1.286 53.349 52.037 0.043 0.000 0.620 60 A CB -0.439 18.585 19.000 0.040 0.000 0.819 60 A HN 0.517 nan 8.150 nan 0.000 0.442 61 R N -1.151 119.373 120.500 0.040 0.000 2.083 61 R HA -0.141 4.199 4.340 -0.000 0.000 0.237 61 R C 2.113 178.460 176.300 0.078 0.000 1.137 61 R CA 1.530 57.659 56.100 0.048 0.000 0.951 61 R CB -0.660 29.653 30.300 0.021 0.000 0.851 61 R HN 0.479 nan 8.270 nan 0.000 0.434 62 L N 1.291 122.544 121.223 0.051 0.000 2.017 62 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 62 L C 2.523 179.474 176.870 0.135 0.000 1.073 62 L CA 1.747 56.630 54.840 0.073 0.000 0.745 62 L CB -0.468 41.604 42.059 0.021 0.000 0.894 62 L HN 0.032 nan 8.230 nan 0.000 0.432 63 R N -0.681 119.864 120.500 0.076 0.000 2.081 63 R HA -0.205 4.135 4.340 -0.000 0.000 0.235 63 R C 2.564 178.907 176.300 0.073 0.000 1.131 63 R CA 1.657 57.789 56.100 0.055 0.000 0.960 63 R CB -0.317 30.001 30.300 0.031 0.000 0.856 63 R HN 0.363 nan 8.270 nan 0.000 0.436 64 R N -0.468 120.084 120.500 0.087 0.000 2.081 64 R HA -0.212 4.128 4.340 -0.000 0.000 0.235 64 R C 2.028 178.389 176.300 0.102 0.000 1.131 64 R CA 2.015 58.160 56.100 0.075 0.000 0.960 64 R CB -0.581 29.763 30.300 0.073 0.000 0.856 64 R HN 0.425 nan 8.270 nan 0.000 0.436 65 W N 0.732 122.014 121.300 -0.030 0.000 2.335 65 W HA -0.262 4.398 4.660 -0.000 0.000 0.311 65 W C 2.128 178.618 176.519 -0.048 0.000 1.213 65 W CA 1.522 58.846 57.345 -0.036 0.000 1.274 65 W CB -0.580 28.858 29.460 -0.036 0.000 1.148 65 W HN 0.135 nan 8.180 nan 0.000 0.498 66 C N -0.519 118.861 119.300 0.133 0.000 2.413 66 C HA -0.199 4.260 4.460 -0.000 0.000 0.276 66 C C 2.768 177.625 174.990 -0.222 0.000 1.248 66 C CA 1.328 60.292 59.018 -0.090 0.000 1.742 66 C CB -1.374 26.397 27.740 0.052 0.000 2.017 66 C HN 0.261 nan 8.230 nan 0.000 0.481 67 V N 0.564 120.399 119.914 -0.131 0.000 2.358 67 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 67 V C 2.293 178.279 176.094 -0.180 0.000 1.047 67 V CA 1.906 64.126 62.300 -0.133 0.000 1.035 67 V CB -0.688 31.094 31.823 -0.069 0.000 0.658 67 V HN 0.598 nan 8.190 nan 0.000 0.452 68 E N -0.411 119.664 120.200 -0.209 0.000 2.204 68 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 68 E C 2.070 178.475 176.600 -0.325 0.000 0.990 68 E CA 0.840 57.103 56.400 -0.227 0.000 0.821 68 E CB -0.017 29.561 29.700 -0.202 0.000 0.750 68 E HN 0.531 nan 8.360 nan 0.000 0.477 69 Q N -0.995 118.501 119.800 -0.506 0.000 2.319 69 Q HA 0.094 4.434 4.340 -0.000 0.000 0.202 69 Q C 1.004 176.783 176.000 -0.369 0.000 0.896 69 Q CA 0.678 56.144 55.803 -0.562 0.000 0.942 69 Q CB 1.524 29.609 28.738 -1.089 0.000 1.083 69 Q HN 0.381 nan 8.270 nan 0.000 0.510 70 G N 0.778 109.406 108.800 -0.287 0.000 2.137 70 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.237 70 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.237 70 G C 0.128 174.907 174.900 -0.201 0.000 1.002 70 G CA 0.220 45.198 45.100 -0.203 0.000 0.702 70 G HN 0.198 nan 8.290 nan 0.000 0.515 71 V N 0.903 120.674 119.914 -0.238 0.000 2.555 71 V HA 0.399 4.519 4.120 -0.000 0.000 0.286 71 V C 0.922 176.888 176.094 -0.214 0.000 1.044 71 V CA 0.062 62.244 62.300 -0.196 0.000 1.026 71 V CB 1.621 33.347 31.823 -0.161 0.000 0.981 71 V HN 0.579 nan 8.190 nan 0.000 0.480 72 Q N 4.887 124.527 119.800 -0.266 0.000 2.297 72 Q HA 0.208 4.548 4.340 -0.000 0.000 0.267 72 Q C -0.688 175.046 176.000 -0.443 0.000 1.006 72 Q CA 0.147 55.693 55.803 -0.429 0.000 0.896 72 Q CB 0.542 28.886 28.738 -0.657 0.000 1.186 72 Q HN 0.537 nan 8.270 nan 0.000 0.392 73 I N 3.032 123.358 120.570 -0.407 0.000 2.396 73 I HA 0.642 4.812 4.170 -0.000 0.000 0.292 73 I C -0.241 175.675 176.117 -0.334 0.000 0.999 73 I CA -0.625 60.486 61.300 -0.316 0.000 1.310 73 I CB 0.482 38.377 38.000 -0.175 0.000 1.404 73 I HN 0.747 nan 8.210 nan 0.000 0.496 74 A N 6.340 128.998 122.820 -0.270 0.000 2.422 74 A HA 0.744 5.064 4.320 -0.000 0.000 0.302 74 A C -1.708 175.778 177.584 -0.163 0.000 1.041 74 A CA -0.465 51.548 52.037 -0.041 0.000 0.708 74 A CB 1.054 20.121 19.000 0.112 0.000 1.257 74 A HN 0.516 nan 8.150 nan 0.000 0.414 75 Y N 0.773 121.098 120.300 0.042 0.000 2.377 75 Y HA 0.606 5.156 4.550 -0.000 0.000 0.339 75 Y C 1.031 176.915 175.900 -0.026 0.000 1.011 75 Y CA -0.154 57.947 58.100 0.001 0.000 1.093 75 Y CB 2.346 40.803 38.460 -0.004 0.000 1.201 75 Y HN 0.718 nan 8.280 nan 0.000 0.455 76 T N -0.031 114.552 114.554 0.047 0.000 2.855 76 T HA 0.943 5.293 4.350 -0.000 0.000 0.281 76 T C -0.668 173.988 174.700 -0.074 0.000 1.007 76 T CA -0.754 61.312 62.100 -0.057 0.000 1.009 76 T CB 1.622 70.382 68.868 -0.179 0.000 0.983 76 T HN 0.896 nan 8.240 nan 0.000 0.455 77 A N 2.606 125.369 122.820 -0.094 0.000 2.517 77 A HA 0.586 4.906 4.320 -0.000 0.000 0.297 77 A C -0.527 176.957 177.584 -0.167 0.000 1.050 77 A CA -0.984 51.002 52.037 -0.085 0.000 0.694 77 A CB 1.387 20.354 19.000 -0.056 0.000 1.277 77 A HN 0.846 nan 8.150 nan 0.000 0.400 78 Q N 2.641 122.355 119.800 -0.143 0.000 2.364 78 Q HA 0.190 4.530 4.340 -0.000 0.000 0.267 78 Q C -1.354 174.500 176.000 -0.244 0.000 0.999 78 Q CA -1.547 54.119 55.803 -0.228 0.000 0.886 78 Q CB 1.116 29.787 28.738 -0.113 0.000 1.243 78 Q HN 0.558 nan 8.270 nan 0.000 0.415 79 P HA -0.070 nan 4.420 nan 0.000 0.222 79 P C 0.272 177.480 177.300 -0.153 0.000 1.153 79 P CA 1.183 64.145 63.100 -0.229 0.000 0.798 79 P CB 0.265 31.809 31.700 -0.261 0.000 0.796 80 G N -0.447 108.258 108.800 -0.159 0.000 2.712 80 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.686 80 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.686 80 G C 0.045 174.904 174.900 -0.069 0.000 1.321 80 G CA -0.354 44.661 45.100 -0.142 0.000 0.813 80 G HN 0.139 nan 8.290 nan 0.000 0.599 81 S N -0.636 115.028 115.700 -0.060 0.000 3.559 81 S HA -0.223 4.247 4.470 -0.000 0.000 0.369 81 S C 1.012 175.632 174.600 0.034 0.000 0.987 81 S CA 1.759 59.953 58.200 -0.011 0.000 1.187 81 S CB -1.203 61.992 63.200 -0.008 0.000 0.914 81 S HN 0.895 nan 8.310 nan 0.000 0.480 82 M N 1.887 121.522 119.600 0.057 0.000 2.249 82 M HA 0.073 4.553 4.480 -0.000 0.000 0.340 82 M C 1.442 177.807 176.300 0.109 0.000 1.166 82 M CA 0.415 55.795 55.300 0.134 0.000 1.115 82 M CB 0.237 32.947 32.600 0.185 0.000 1.606 82 M HN 0.552 nan 8.290 nan 0.000 0.448 83 T N -1.359 113.265 114.554 0.117 0.000 2.748 83 T HA 0.044 4.394 4.350 -0.000 0.000 0.304 83 T C 0.958 175.704 174.700 0.078 0.000 1.041 83 T CA -0.466 61.681 62.100 0.080 0.000 1.033 83 T CB 0.815 69.722 68.868 0.065 0.000 0.995 83 T HN 0.839 nan 8.240 nan 0.000 0.536 84 E N 0.250 120.484 120.200 0.057 0.000 2.097 84 E HA -0.270 4.080 4.350 -0.000 0.000 0.196 84 E C 2.005 178.636 176.600 0.051 0.000 1.000 84 E CA 1.760 58.191 56.400 0.052 0.000 0.804 84 E CB -0.159 29.563 29.700 0.037 0.000 0.740 84 E HN 0.878 nan 8.360 nan 0.000 0.454 85 E N -0.114 120.110 120.200 0.040 0.000 2.077 85 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 85 E C 2.245 178.862 176.600 0.029 0.000 0.989 85 E CA 1.332 57.748 56.400 0.027 0.000 0.800 85 E CB 0.025 29.731 29.700 0.010 0.000 0.746 85 E HN 0.382 nan 8.360 nan 0.000 0.452 86 Q N -0.196 119.632 119.800 0.047 0.000 2.084 86 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 86 Q C 2.251 178.339 176.000 0.146 0.000 0.978 86 Q CA 1.358 57.200 55.803 0.065 0.000 0.844 86 Q CB -0.061 28.786 28.738 0.181 0.000 0.898 86 Q HN -0.009 nan 8.270 nan 0.000 0.426 87 R N 0.239 120.827 120.500 0.146 0.000 2.092 87 R HA -0.056 4.284 4.340 -0.000 0.000 0.231 87 R C 1.123 177.498 176.300 0.125 0.000 1.119 87 R CA 1.421 57.615 56.100 0.158 0.000 0.970 87 R CB -0.870 29.511 30.300 0.134 0.000 0.864 87 R HN 0.352 nan 8.270 nan 0.000 0.440 88 G N 0.148 108.999 108.800 0.085 0.000 2.652 88 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.318 88 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.318 88 G C 0.663 175.602 174.900 0.066 0.000 1.295 88 G CA 0.574 45.710 45.100 0.059 0.000 0.999 88 G HN 0.332 nan 8.290 nan 0.000 0.548 89 L N 1.110 122.367 121.223 0.057 0.000 2.610 89 L HA 0.209 4.548 4.340 -0.000 0.000 0.232 89 L C 2.693 179.652 176.870 0.149 0.000 1.149 89 L CA -0.007 54.873 54.840 0.067 0.000 0.872 89 L CB -0.413 41.679 42.059 0.055 0.000 0.992 89 L HN 0.398 nan 8.230 nan 0.000 0.447 90 L N -0.004 121.339 121.223 0.200 0.000 2.191 90 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 90 L C 2.631 179.715 176.870 0.357 0.000 1.103 90 L CA 0.780 55.859 54.840 0.399 0.000 0.769 90 L CB -0.441 41.841 42.059 0.372 0.000 0.908 90 L HN 0.224 nan 8.230 nan 0.000 0.438 91 K N 1.149 121.662 120.400 0.188 0.000 2.113 91 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 91 K C 1.316 177.932 176.600 0.026 0.000 1.047 91 K CA 1.979 58.337 56.287 0.118 0.000 0.928 91 K CB -0.297 32.242 32.500 0.065 0.000 0.716 91 K HN 0.306 nan 8.250 nan 0.000 0.446 92 D N -1.442 118.909 120.400 -0.081 0.000 2.224 92 D HA -0.038 4.602 4.640 -0.000 0.000 0.205 92 D C 1.023 176.976 176.300 -0.577 0.000 0.965 92 D CA 1.088 54.886 54.000 -0.335 0.000 0.852 92 D CB 0.039 40.552 40.800 -0.478 0.000 0.947 92 D HN 0.285 nan 8.370 nan 0.000 0.494 93 F N -2.479 117.333 119.950 -0.230 0.000 2.653 93 F HA 0.246 4.773 4.527 -0.000 0.000 0.288 93 F C 0.592 176.011 175.800 -0.636 0.000 1.121 93 F CA -0.239 57.387 58.000 -0.625 0.000 1.384 93 F CB 0.432 38.770 39.000 -1.102 0.000 1.115 93 F HN -0.046 nan 8.300 nan 0.000 0.599 94 W N 0.214 121.680 121.300 0.277 0.000 2.304 94 W HA 0.524 5.184 4.660 -0.000 0.000 0.326 94 W C 1.033 177.669 176.519 0.195 0.000 0.920 94 W CA 0.044 57.545 57.345 0.260 0.000 1.518 94 W CB -0.016 29.640 29.460 0.325 0.000 1.112 94 W HN 0.138 nan 8.180 nan 0.000 0.528 95 G N 2.524 111.489 108.800 0.276 0.000 2.645 95 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.246 95 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.246 95 G C -1.242 173.774 174.900 0.193 0.000 1.322 95 G CA -0.020 45.194 45.100 0.190 0.000 0.898 95 G HN -0.034 nan 8.290 nan 0.000 0.573 96 P HA 0.215 nan 4.420 nan 0.000 0.229 96 P C 1.370 178.725 177.300 0.092 0.000 1.160 96 P CA 2.335 65.500 63.100 0.107 0.000 0.777 96 P CB -0.203 31.541 31.700 0.074 0.000 0.814 97 G N 0.916 109.781 108.800 0.108 0.000 2.725 97 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.220 97 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.220 97 G C -0.067 174.689 174.900 -0.240 0.000 1.357 97 G CA -0.141 44.958 45.100 -0.002 0.000 0.866 97 G HN 0.501 nan 8.290 nan 0.000 0.548 98 M N -0.137 119.033 119.600 -0.716 0.000 2.219 98 M HA 0.624 5.104 4.480 -0.000 0.000 0.307 98 M C 0.720 176.814 176.300 -0.343 0.000 1.116 98 M CA -0.088 54.698 55.300 -0.857 0.000 1.181 98 M CB 0.462 32.238 32.600 -1.373 0.000 1.410 98 M HN 0.592 nan 8.290 nan 0.000 0.454 99 R N 1.762 122.129 120.500 -0.223 0.000 2.528 99 R HA 0.471 4.811 4.340 -0.000 0.000 0.271 99 R C -0.259 175.969 176.300 -0.119 0.000 1.056 99 R CA -0.187 55.844 56.100 -0.115 0.000 1.117 99 R CB 0.512 30.780 30.300 -0.054 0.000 1.085 99 R HN 0.895 nan 8.270 nan 0.000 0.530 100 A N 1.323 124.097 122.820 -0.078 0.000 3.074 100 A HA 0.186 4.506 4.320 -0.000 0.000 0.251 100 A C -0.017 177.535 177.584 -0.052 0.000 1.695 100 A CA -0.216 51.780 52.037 -0.069 0.000 1.343 100 A CB -0.709 18.262 19.000 -0.047 0.000 1.078 100 A HN 0.634 nan 8.150 nan 0.000 0.644 101 S N -0.998 114.668 115.700 -0.056 0.000 2.542 101 S HA 0.663 5.133 4.470 -0.000 0.000 0.293 101 S C -2.395 172.181 174.600 -0.040 0.000 1.089 101 S CA -1.380 56.798 58.200 -0.038 0.000 0.961 101 S CB 1.964 65.149 63.200 -0.025 0.000 1.062 101 S HN 0.046 nan 8.310 nan 0.000 0.483 102 P HA -0.074 nan 4.420 nan 0.000 0.216 102 P C 1.601 178.886 177.300 -0.024 0.000 1.150 102 P CA 1.995 65.076 63.100 -0.031 0.000 0.843 102 P CB -0.163 31.522 31.700 -0.024 0.000 0.787 103 A N -0.637 122.175 122.820 -0.014 0.000 2.024 103 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 103 A C 1.844 179.432 177.584 0.006 0.000 1.164 103 A CA 2.229 54.265 52.037 -0.002 0.000 0.643 103 A CB -1.080 17.923 19.000 0.005 0.000 0.806 103 A HN 0.120 nan 8.150 nan 0.000 0.451 104 D N -1.515 118.880 120.400 -0.008 0.000 2.369 104 D HA 0.003 4.643 4.640 -0.000 0.000 0.231 104 D C 2.164 178.426 176.300 -0.064 0.000 0.967 104 D CA 1.320 55.315 54.000 -0.008 0.000 0.905 104 D CB -0.210 40.553 40.800 -0.061 0.000 1.044 104 D HN 0.663 nan 8.370 nan 0.000 0.487 105 R N 0.790 121.239 120.500 -0.085 0.000 2.280 105 R HA 0.164 4.503 4.340 -0.000 0.000 0.195 105 R C 0.274 176.534 176.300 -0.068 0.000 0.935 105 R CA 0.053 56.090 56.100 -0.104 0.000 1.033 105 R CB 0.132 30.362 30.300 -0.116 0.000 0.964 105 R HN -0.025 nan 8.270 nan 0.000 0.489 106 E N 1.529 121.699 120.200 -0.049 0.000 2.392 106 E HA 0.052 4.402 4.350 -0.000 0.000 0.264 106 E C -0.549 176.034 176.600 -0.029 0.000 1.024 106 E CA -0.254 56.119 56.400 -0.045 0.000 0.903 106 E CB 1.465 31.143 29.700 -0.037 0.000 0.963 106 E HN -0.027 nan 8.360 nan 0.000 0.432 107 V N 3.854 123.740 119.914 -0.046 0.000 2.655 107 V HA -0.051 4.069 4.120 -0.000 0.000 0.300 107 V C 0.452 176.541 176.094 -0.008 0.000 1.044 107 V CA -0.272 62.016 62.300 -0.020 0.000 1.095 107 V CB 0.669 32.438 31.823 -0.090 0.000 0.952 107 V HN 0.467 nan 8.190 nan 0.000 0.485 108 V N 3.614 123.545 119.914 0.029 0.000 2.763 108 V HA 0.143 4.263 4.120 -0.000 0.000 0.306 108 V C 1.560 177.665 176.094 0.018 0.000 1.059 108 V CA 0.024 62.339 62.300 0.025 0.000 1.138 108 V CB 0.470 32.317 31.823 0.040 0.000 0.940 108 V HN 0.991 nan 8.190 nan 0.000 0.489 109 E N 2.371 122.575 120.200 0.008 0.000 2.204 109 E HA -0.273 4.077 4.350 -0.000 0.000 0.195 109 E C 1.367 177.976 176.600 0.016 0.000 0.990 109 E CA 1.805 58.206 56.400 0.002 0.000 0.821 109 E CB -0.180 29.519 29.700 -0.002 0.000 0.750 109 E HN 0.910 nan 8.360 nan 0.000 0.477 110 E N 0.665 120.881 120.200 0.027 0.000 2.409 110 E HA 0.036 4.385 4.350 -0.000 0.000 0.198 110 E C 1.266 177.899 176.600 0.054 0.000 1.024 110 E CA 0.576 56.997 56.400 0.034 0.000 0.861 110 E CB -0.034 29.686 29.700 0.033 0.000 0.788 110 E HN 0.278 nan 8.360 nan 0.000 0.521 111 L N 0.210 121.477 121.223 0.075 0.000 3.110 111 L HA 0.375 4.715 4.340 -0.000 0.000 0.266 111 L C 0.006 176.957 176.870 0.134 0.000 1.257 111 L CA -0.788 54.136 54.840 0.141 0.000 1.038 111 L CB 0.377 42.552 42.059 0.194 0.000 1.395 111 L HN -0.032 nan 8.230 nan 0.000 0.566 112 A N 1.253 124.091 122.820 0.031 0.000 2.573 112 A HA 0.224 4.544 4.320 -0.000 0.000 0.250 112 A C -2.097 175.426 177.584 -0.103 0.000 1.049 112 A CA -0.577 51.424 52.037 -0.061 0.000 0.767 112 A CB -0.714 18.262 19.000 -0.040 0.000 0.965 112 A HN 0.076 nan 8.150 nan 0.000 0.514 113 P HA 0.284 nan 4.420 nan 0.000 0.268 113 P C 0.590 177.830 177.300 -0.100 0.000 1.208 113 P CA 0.391 63.273 63.100 -0.363 0.000 0.777 113 P CB 0.732 32.014 31.700 -0.698 0.000 0.875 114 G N 2.075 110.879 108.800 0.005 0.000 2.461 114 G HA2 0.381 4.341 3.960 -0.000 0.000 0.329 114 G HA3 0.381 4.341 3.960 -0.000 0.000 0.329 114 G C -1.728 173.180 174.900 0.013 0.000 1.170 114 G CA -1.357 43.749 45.100 0.009 0.000 0.935 114 G HN 0.271 nan 8.290 nan 0.000 0.492 115 P HA -0.068 nan 4.420 nan 0.000 0.221 115 P C 0.425 177.750 177.300 0.043 0.000 1.145 115 P CA 0.987 64.099 63.100 0.020 0.000 0.795 115 P CB 0.433 32.140 31.700 0.012 0.000 0.775 116 D N -0.668 119.754 120.400 0.037 0.000 2.339 116 D HA 0.028 4.667 4.640 -0.000 0.000 0.217 116 D C 0.127 176.460 176.300 0.054 0.000 1.050 116 D CA 0.398 54.424 54.000 0.043 0.000 0.856 116 D CB -0.034 40.768 40.800 0.004 0.000 0.922 116 D HN 0.191 nan 8.370 nan 0.000 0.518 117 D N -0.018 120.431 120.400 0.081 0.000 2.264 117 D HA 0.039 4.679 4.640 -0.000 0.000 0.249 117 D C 0.477 176.934 176.300 0.263 0.000 1.070 117 D CA -0.299 53.765 54.000 0.106 0.000 0.912 117 D CB 0.732 41.677 40.800 0.241 0.000 1.193 117 D HN -0.049 nan 8.370 nan 0.000 0.427 118 W N 1.533 122.890 121.300 0.095 0.000 2.266 118 W HA 0.262 4.922 4.660 -0.000 0.000 0.317 118 W C 0.110 176.690 176.519 0.100 0.000 1.310 118 W CA -0.572 56.813 57.345 0.066 0.000 1.207 118 W CB -0.206 29.272 29.460 0.030 0.000 1.199 118 W HN 0.094 nan 8.180 nan 0.000 0.544 119 L N 5.760 127.139 121.223 0.261 0.000 2.295 119 L HA 0.446 4.786 4.340 -0.000 0.000 0.281 119 L C -0.265 176.652 176.870 0.079 0.000 1.018 119 L CA -0.608 54.320 54.840 0.147 0.000 0.841 119 L CB 0.298 42.394 42.059 0.062 0.000 1.218 119 L HN 0.128 nan 8.230 nan 0.000 0.424 120 L N 2.263 123.528 121.223 0.071 0.000 2.334 120 L HA 0.575 4.915 4.340 -0.000 0.000 0.273 120 L C 0.197 177.037 176.870 -0.049 0.000 1.013 120 L CA -0.579 54.268 54.840 0.012 0.000 0.816 120 L CB 2.190 44.260 42.059 0.017 0.000 1.278 120 L HN 0.429 nan 8.230 nan 0.000 0.431 121 T N 1.512 116.018 114.554 -0.081 0.000 2.817 121 T HA 0.202 4.552 4.350 -0.000 0.000 0.293 121 T C -0.167 174.354 174.700 -0.298 0.000 0.964 121 T CA -0.412 61.543 62.100 -0.243 0.000 1.085 121 T CB 1.069 69.754 68.868 -0.305 0.000 0.921 121 T HN 0.397 nan 8.240 nan 0.000 0.502 122 K N 2.276 122.447 120.400 -0.382 0.000 2.240 122 K HA 0.285 4.605 4.320 -0.000 0.000 0.271 122 K C -0.448 175.931 176.600 -0.368 0.000 1.018 122 K CA -0.595 55.542 56.287 -0.250 0.000 0.874 122 K CB 0.637 33.028 32.500 -0.182 0.000 1.098 122 K HN 0.714 nan 8.250 nan 0.000 0.458 123 W N 3.105 124.479 121.300 0.124 0.000 2.952 123 W HA 0.223 4.883 4.660 -0.000 0.000 0.251 123 W C 0.737 177.299 176.519 0.071 0.000 1.144 123 W CA -0.453 56.974 57.345 0.135 0.000 1.551 123 W CB 0.619 30.220 29.460 0.234 0.000 0.978 123 W HN 0.326 nan 8.180 nan 0.000 0.648 124 R N -1.243 119.424 120.500 0.277 0.000 3.045 124 R HA 0.211 4.551 4.340 -0.000 0.000 0.245 124 R C 0.801 177.149 176.300 0.081 0.000 1.333 124 R CA -0.823 55.267 56.100 -0.017 0.000 1.036 124 R CB -0.593 29.439 30.300 -0.446 0.000 1.340 124 R HN -0.168 nan 8.270 nan 0.000 0.488 125 Y N 0.455 120.726 120.300 -0.049 0.000 2.128 125 Y HA -0.073 4.477 4.550 -0.000 0.000 0.284 125 Y C 1.536 177.471 175.900 0.059 0.000 1.154 125 Y CA 0.901 58.981 58.100 -0.032 0.000 1.149 125 Y CB -0.688 37.725 38.460 -0.078 0.000 0.976 125 Y HN 0.265 nan 8.280 nan 0.000 0.505 126 S N 0.300 116.149 115.700 0.249 0.000 2.499 126 S HA 0.440 4.910 4.470 -0.000 0.000 0.275 126 S C 1.299 176.103 174.600 0.340 0.000 1.257 126 S CA -0.088 58.298 58.200 0.309 0.000 1.050 126 S CB 0.938 64.352 63.200 0.356 0.000 0.937 126 S HN 0.366 nan 8.310 nan 0.000 0.490 127 A N 4.934 127.928 122.820 0.290 0.000 2.076 127 A HA 0.002 4.322 4.320 -0.000 0.000 0.220 127 A C 1.282 178.904 177.584 0.062 0.000 1.160 127 A CA 1.347 53.455 52.037 0.119 0.000 0.653 127 A CB -0.662 18.337 19.000 -0.002 0.000 0.801 127 A HN 0.869 nan 8.150 nan 0.000 0.455 128 F N -2.061 118.013 119.950 0.208 0.000 2.615 128 F HA 0.210 4.737 4.527 -0.000 0.000 0.297 128 F C 0.764 176.700 175.800 0.226 0.000 1.124 128 F CA -0.278 57.833 58.000 0.185 0.000 1.451 128 F CB -0.220 38.872 39.000 0.153 0.000 1.103 128 F HN 0.219 nan 8.300 nan 0.000 0.569 129 F N 1.517 121.651 119.950 0.307 0.000 2.533 129 F HA 0.113 4.639 4.527 -0.000 0.000 0.378 129 F C 1.141 177.148 175.800 0.345 0.000 1.070 129 F CA -0.052 58.092 58.000 0.241 0.000 1.172 129 F CB -0.628 38.440 39.000 0.113 0.000 1.085 129 F HN 0.209 nan 8.300 nan 0.000 0.552 130 H N 2.329 121.203 119.070 -0.328 0.000 2.820 130 H HA -0.209 4.347 4.556 -0.000 0.000 0.295 130 H C 0.143 175.559 175.328 0.148 0.000 1.187 130 H CA 0.306 56.235 56.048 -0.199 0.000 1.144 130 H CB -1.276 28.257 29.762 -0.381 0.000 1.354 130 H HN 0.560 nan 8.280 nan 0.000 0.395 131 S N 0.086 115.929 115.700 0.238 0.000 2.715 131 S HA 0.323 4.793 4.470 -0.000 0.000 0.307 131 S C 0.480 175.122 174.600 0.070 0.000 1.119 131 S CA -0.381 57.919 58.200 0.167 0.000 0.937 131 S CB 2.412 65.690 63.200 0.130 0.000 1.150 131 S HN 0.273 nan 8.310 nan 0.000 0.521 132 D N 0.084 120.487 120.400 0.006 0.000 2.615 132 D HA 0.106 4.746 4.640 -0.000 0.000 0.236 132 D C 1.120 177.369 176.300 -0.085 0.000 1.233 132 D CA -0.461 53.513 54.000 -0.043 0.000 0.829 132 D CB 0.062 40.808 40.800 -0.090 0.000 1.024 132 D HN 0.322 nan 8.370 nan 0.000 0.490 133 L N 0.283 121.476 121.223 -0.050 0.000 1.994 133 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 133 L C 1.957 178.864 176.870 0.062 0.000 1.071 133 L CA 1.435 56.225 54.840 -0.083 0.000 0.745 133 L CB -0.827 41.037 42.059 -0.325 0.000 0.892 133 L HN 0.210 nan 8.230 nan 0.000 0.431 134 L N -0.447 120.927 121.223 0.252 0.000 2.017 134 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 134 L C 2.506 179.450 176.870 0.124 0.000 1.073 134 L CA 1.868 56.896 54.840 0.313 0.000 0.745 134 L CB -0.784 41.462 42.059 0.311 0.000 0.894 134 L HN 0.428 nan 8.230 nan 0.000 0.432 135 Q N -0.660 119.167 119.800 0.046 0.000 2.096 135 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 135 Q C 2.314 178.274 176.000 -0.067 0.000 0.982 135 Q CA 1.892 57.685 55.803 -0.016 0.000 0.850 135 Q CB -0.333 28.378 28.738 -0.045 0.000 0.901 135 Q HN 0.447 nan 8.270 nan 0.000 0.422 136 R N -0.175 120.222 120.500 -0.173 0.000 2.066 136 R HA -0.011 4.329 4.340 -0.000 0.000 0.232 136 R C 2.331 178.589 176.300 -0.070 0.000 1.131 136 R CA 1.523 57.407 56.100 -0.360 0.000 0.955 136 R CB -0.282 29.390 30.300 -1.046 0.000 0.851 136 R HN 0.335 nan 8.270 nan 0.000 0.432 137 M N 0.120 119.783 119.600 0.105 0.000 2.080 137 M HA -0.169 4.311 4.480 -0.000 0.000 0.260 137 M C 2.209 178.608 176.300 0.166 0.000 1.068 137 M CA 1.534 56.997 55.300 0.272 0.000 1.109 137 M CB -0.254 32.515 32.600 0.283 0.000 1.342 137 M HN -0.003 nan 8.290 nan 0.000 0.405 138 R N 0.481 121.043 120.500 0.103 0.000 2.083 138 R HA -0.070 4.270 4.340 -0.000 0.000 0.237 138 R C 2.208 178.542 176.300 0.057 0.000 1.137 138 R CA 1.837 57.977 56.100 0.067 0.000 0.951 138 R CB -1.443 28.881 30.300 0.040 0.000 0.851 138 R HN 0.439 nan 8.270 nan 0.000 0.434 139 A N 0.694 123.538 122.820 0.039 0.000 2.121 139 A HA 0.061 4.381 4.320 -0.000 0.000 0.218 139 A C 1.998 179.626 177.584 0.073 0.000 1.154 139 A CA 1.472 53.529 52.037 0.033 0.000 0.679 139 A CB -0.243 18.753 19.000 -0.007 0.000 0.795 139 A HN 0.332 nan 8.150 nan 0.000 0.458 140 A N -1.696 121.203 122.820 0.132 0.000 2.308 140 A HA 0.443 4.763 4.320 -0.000 0.000 0.217 140 A C 1.651 179.307 177.584 0.120 0.000 1.216 140 A CA 0.971 53.115 52.037 0.177 0.000 0.864 140 A CB -0.803 18.402 19.000 0.342 0.000 0.902 140 A HN 1.763 nan 8.150 nan 0.000 0.499 141 G N 0.113 108.969 108.800 0.094 0.000 2.249 141 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.273 141 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.273 141 G C 0.072 175.014 174.900 0.070 0.000 1.036 141 G CA 0.369 45.509 45.100 0.067 0.000 0.824 141 G HN 0.618 nan 8.290 nan 0.000 0.504 142 R N 0.205 120.765 120.500 0.100 0.000 2.387 142 R HA 0.475 4.815 4.340 -0.000 0.000 0.314 142 R C -0.277 176.079 176.300 0.093 0.000 0.958 142 R CA -0.216 55.937 56.100 0.089 0.000 0.846 142 R CB 1.184 31.545 30.300 0.102 0.000 1.147 142 R HN 0.320 nan 8.270 nan 0.000 0.447 143 D N 1.467 121.906 120.400 0.065 0.000 2.599 143 D HA 0.047 4.687 4.640 -0.000 0.000 0.249 143 D C -0.342 175.982 176.300 0.041 0.000 1.313 143 D CA -0.232 53.796 54.000 0.045 0.000 0.815 143 D CB 0.627 41.432 40.800 0.009 0.000 1.077 143 D HN 0.348 nan 8.370 nan 0.000 0.492 144 Q N 0.095 119.950 119.800 0.091 0.000 2.397 144 Q HA 0.618 4.958 4.340 -0.000 0.000 0.275 144 Q C -1.614 174.496 176.000 0.184 0.000 1.090 144 Q CA -1.157 54.742 55.803 0.160 0.000 0.809 144 Q CB 3.113 31.989 28.738 0.230 0.000 1.362 144 Q HN 0.086 nan 8.270 nan 0.000 0.431 145 L N 1.677 123.050 121.223 0.250 0.000 2.406 145 L HA 0.480 4.820 4.340 -0.000 0.000 0.272 145 L C -1.575 175.461 176.870 0.276 0.000 0.980 145 L CA -0.638 54.334 54.840 0.219 0.000 0.831 145 L CB 2.157 44.348 42.059 0.220 0.000 1.253 145 L HN 0.448 nan 8.230 nan 0.000 0.406 146 V N 6.155 126.185 119.914 0.193 0.000 2.370 146 V HA 0.483 4.603 4.120 -0.000 0.000 0.279 146 V C -0.285 175.870 176.094 0.102 0.000 1.029 146 V CA -0.440 61.966 62.300 0.176 0.000 0.870 146 V CB 1.297 33.185 31.823 0.108 0.000 0.984 146 V HN 0.534 nan 8.190 nan 0.000 0.451 147 L N 5.919 127.201 121.223 0.099 0.000 2.329 147 L HA 0.797 5.137 4.340 -0.000 0.000 0.279 147 L C -0.000 176.880 176.870 0.017 0.000 1.014 147 L CA -0.036 54.831 54.840 0.044 0.000 0.814 147 L CB 1.722 43.798 42.059 0.028 0.000 1.257 147 L HN 0.930 nan 8.230 nan 0.000 0.424 148 C N 0.313 119.612 119.300 -0.003 0.000 3.154 148 C HA 1.068 5.528 4.460 -0.000 0.000 0.312 148 C C 0.372 175.354 174.990 -0.013 0.000 1.349 148 C CA -0.056 58.955 59.018 -0.012 0.000 1.518 148 C CB 1.136 28.871 27.740 -0.008 0.000 1.934 148 C HN 1.330 nan 8.230 nan 0.000 0.462 149 G N -0.117 108.669 108.800 -0.022 0.000 2.342 149 G HA2 0.494 4.454 3.960 -0.000 0.000 0.220 149 G HA3 0.494 4.454 3.960 -0.000 0.000 0.220 149 G C -0.913 173.933 174.900 -0.089 0.000 1.243 149 G CA 0.452 45.540 45.100 -0.020 0.000 1.083 149 G HN 2.504 nan 8.290 nan 0.000 0.500 150 V N -3.079 116.746 119.914 -0.149 0.000 3.040 150 V HA 0.863 4.983 4.120 -0.000 0.000 0.312 150 V C -0.759 175.017 176.094 -0.529 0.000 1.115 150 V CA -1.576 60.494 62.300 -0.383 0.000 0.998 150 V CB 1.714 33.160 31.823 -0.629 0.000 1.042 150 V HN 1.181 nan 8.190 nan 0.000 0.433 151 Y N 1.729 121.849 120.300 -0.300 0.000 2.308 151 Y HA 0.711 5.261 4.550 -0.000 0.000 0.329 151 Y C 1.551 177.215 175.900 -0.393 0.000 1.111 151 Y CA 0.218 58.118 58.100 -0.333 0.000 1.179 151 Y CB 1.681 39.831 38.460 -0.516 0.000 1.201 151 Y HN 0.943 nan 8.280 nan 0.000 0.483 152 A N 2.426 125.148 122.820 -0.163 0.000 1.884 152 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 152 A C 1.951 179.409 177.584 -0.210 0.000 1.197 152 A CA 2.384 54.279 52.037 -0.237 0.000 0.637 152 A CB -1.034 17.759 19.000 -0.344 0.000 0.827 152 A HN 0.958 nan 8.150 nan 0.000 0.450 153 H N -1.507 117.391 119.070 -0.287 0.000 2.551 153 H HA 0.215 4.770 4.556 -0.000 0.000 0.266 153 H C 1.230 176.344 175.328 -0.356 0.000 0.977 153 H CA 1.166 57.047 56.048 -0.279 0.000 1.163 153 H CB -0.587 29.058 29.762 -0.194 0.000 1.381 153 H HN 0.284 nan 8.280 nan 0.000 0.581 154 V N 0.664 120.076 119.914 -0.837 0.000 3.793 154 V HA 0.196 4.316 4.120 -0.000 0.000 0.191 154 V C 2.802 178.544 176.094 -0.586 0.000 1.187 154 V CA 0.596 62.363 62.300 -0.889 0.000 1.444 154 V CB -0.759 30.434 31.823 -1.050 0.000 1.591 154 V HN 0.459 nan 8.190 nan 0.000 0.465 155 G N -0.294 108.219 108.800 -0.478 0.000 2.432 155 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.219 155 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.219 155 G C 1.561 176.123 174.900 -0.564 0.000 1.135 155 G CA 1.295 46.222 45.100 -0.289 0.000 0.767 155 G HN 0.260 nan 8.290 nan 0.000 0.550 156 V N 0.575 120.047 119.914 -0.737 0.000 2.295 156 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 156 V C 2.664 178.575 176.094 -0.306 0.000 1.049 156 V CA 1.705 63.639 62.300 -0.610 0.000 1.024 156 V CB -0.430 31.120 31.823 -0.456 0.000 0.648 156 V HN 0.367 nan 8.190 nan 0.000 0.447 157 L N -0.290 120.769 121.223 -0.274 0.000 2.056 157 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 157 L C 2.182 178.966 176.870 -0.144 0.000 1.078 157 L CA 1.930 56.653 54.840 -0.196 0.000 0.749 157 L CB -0.518 41.388 42.059 -0.255 0.000 0.901 157 L HN 0.158 nan 8.230 nan 0.000 0.433 158 I N -1.085 119.395 120.570 -0.150 0.000 2.315 158 I HA -0.173 3.996 4.170 -0.000 0.000 0.248 158 I C 2.457 178.615 176.117 0.068 0.000 1.117 158 I CA 1.040 62.319 61.300 -0.035 0.000 1.404 158 I CB -1.498 36.514 38.000 0.018 0.000 1.071 158 I HN 0.224 nan 8.210 nan 0.000 0.419 159 S N 0.707 116.451 115.700 0.073 0.000 2.368 159 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 159 S C 2.062 176.812 174.600 0.250 0.000 1.030 159 S CA 1.849 60.186 58.200 0.228 0.000 0.999 159 S CB -0.322 62.975 63.200 0.162 0.000 0.844 159 S HN 0.491 nan 8.310 nan 0.000 0.459 160 T N 2.061 116.686 114.554 0.118 0.000 2.684 160 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 160 T C 1.929 176.717 174.700 0.147 0.000 1.036 160 T CA 1.304 63.477 62.100 0.122 0.000 1.148 160 T CB -0.508 68.393 68.868 0.054 0.000 0.863 160 T HN 0.186 nan 8.240 nan 0.000 0.436 161 V N 1.787 121.772 119.914 0.118 0.000 2.332 161 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 161 V C 2.484 178.667 176.094 0.149 0.000 1.055 161 V CA 1.851 64.245 62.300 0.157 0.000 1.038 161 V CB -0.532 31.360 31.823 0.116 0.000 0.651 161 V HN 0.428 nan 8.190 nan 0.000 0.450 162 D N -0.167 120.278 120.400 0.075 0.000 2.117 162 D HA -0.084 4.555 4.640 -0.000 0.000 0.198 162 D C 2.201 178.303 176.300 -0.330 0.000 0.982 162 D CA 1.463 55.401 54.000 -0.103 0.000 0.828 162 D CB -0.103 40.663 40.800 -0.057 0.000 0.967 162 D HN 0.366 nan 8.370 nan 0.000 0.464 163 A N -0.164 122.538 122.820 -0.197 0.000 1.883 163 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 163 A C 2.283 179.819 177.584 -0.080 0.000 1.186 163 A CA 1.692 53.637 52.037 -0.152 0.000 0.624 163 A CB -1.354 17.778 19.000 0.220 0.000 0.822 163 A HN 0.452 nan 8.150 nan 0.000 0.444 164 Y N 1.523 121.776 120.300 -0.080 0.000 2.114 164 Y HA -0.242 4.307 4.550 -0.000 0.000 0.282 164 Y C 2.640 178.498 175.900 -0.069 0.000 1.165 164 Y CA 1.930 59.993 58.100 -0.062 0.000 1.148 164 Y CB -0.529 37.950 38.460 0.033 0.000 0.972 164 Y HN 0.290 nan 8.280 nan 0.000 0.504 165 S N 0.440 116.066 115.700 -0.122 0.000 2.399 165 S HA -0.159 4.311 4.470 -0.000 0.000 0.231 165 S C 1.371 175.827 174.600 -0.240 0.000 1.022 165 S CA 1.175 59.254 58.200 -0.202 0.000 0.983 165 S CB -0.328 62.836 63.200 -0.060 0.000 0.803 165 S HN 0.546 nan 8.310 nan 0.000 0.480 166 N N 1.398 119.952 118.700 -0.244 0.000 2.362 166 N HA 0.014 4.754 4.740 -0.000 0.000 0.204 166 N C -0.767 174.629 175.510 -0.191 0.000 1.166 166 N CA 0.290 53.214 53.050 -0.210 0.000 0.831 166 N CB 0.067 38.406 38.487 -0.246 0.000 1.008 166 N HN 0.208 nan 8.380 nan 0.000 0.472 167 D N 0.356 120.600 120.400 -0.259 0.000 2.870 167 D HA -0.190 4.450 4.640 -0.000 0.000 0.228 167 D C -0.189 175.979 176.300 -0.220 0.000 1.147 167 D CA 0.721 54.566 54.000 -0.258 0.000 0.757 167 D CB -1.475 39.217 40.800 -0.181 0.000 1.091 167 D HN 0.423 nan 8.370 nan 0.000 0.429 168 I N 1.003 121.456 120.570 -0.195 0.000 2.321 168 I HA 0.077 4.247 4.170 -0.000 0.000 0.291 168 I C 0.933 176.915 176.117 -0.225 0.000 0.998 168 I CA -0.457 60.762 61.300 -0.135 0.000 1.227 168 I CB 1.054 39.052 38.000 -0.004 0.000 1.368 168 I HN -0.249 nan 8.210 nan 0.000 0.466 169 Q N 8.022 127.610 119.800 -0.354 0.000 2.286 169 Q HA 0.210 4.550 4.340 -0.000 0.000 0.265 169 Q C -2.329 173.495 176.000 -0.294 0.000 1.080 169 Q CA -1.512 53.879 55.803 -0.688 0.000 0.906 169 Q CB 0.406 28.648 28.738 -0.827 0.000 1.227 169 Q HN 0.304 nan 8.270 nan 0.000 0.409 170 P HA 0.268 nan 4.420 nan 0.000 0.290 170 P C -1.194 175.947 177.300 -0.265 0.000 1.275 170 P CA -0.507 62.575 63.100 -0.030 0.000 0.841 170 P CB 0.768 32.514 31.700 0.077 0.000 1.042 171 F N 1.819 121.852 119.950 0.139 0.000 2.434 171 F HA 0.357 4.884 4.527 -0.000 0.000 0.355 171 F C -0.191 175.653 175.800 0.074 0.000 1.115 171 F CA -0.796 57.275 58.000 0.119 0.000 1.010 171 F CB 1.146 40.205 39.000 0.098 0.000 1.234 171 F HN 0.065 nan 8.300 nan 0.000 0.439 172 L N 5.171 126.491 121.223 0.160 0.000 2.260 172 L HA 0.534 4.874 4.340 -0.000 0.000 0.289 172 L C -0.627 176.299 176.870 0.093 0.000 1.057 172 L CA -0.397 54.501 54.840 0.096 0.000 0.811 172 L CB 0.875 42.965 42.059 0.052 0.000 1.184 172 L HN 0.345 nan 8.230 nan 0.000 0.429 173 V N 7.204 127.162 119.914 0.074 0.000 2.356 173 V HA 0.231 4.351 4.120 -0.000 0.000 0.258 173 V C 1.494 177.629 176.094 0.067 0.000 1.065 173 V CA 0.346 62.681 62.300 0.058 0.000 0.935 173 V CB 0.028 31.870 31.823 0.032 0.000 1.061 173 V HN 1.014 nan 8.190 nan 0.000 0.484 174 A N 4.239 127.114 122.820 0.091 0.000 2.019 174 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 174 A C 1.591 179.317 177.584 0.236 0.000 1.164 174 A CA 1.748 53.884 52.037 0.166 0.000 0.644 174 A CB -0.186 18.895 19.000 0.134 0.000 0.805 174 A HN 0.893 nan 8.150 nan 0.000 0.449 175 D N -1.922 118.555 120.400 0.127 0.000 2.440 175 D HA 0.421 5.061 4.640 -0.000 0.000 0.216 175 D C 0.513 176.863 176.300 0.082 0.000 1.150 175 D CA 0.600 54.666 54.000 0.110 0.000 0.832 175 D CB -0.064 40.765 40.800 0.048 0.000 0.992 175 D HN 0.247 nan 8.370 nan 0.000 0.502 176 A N 0.974 123.837 122.820 0.072 0.000 2.637 176 A HA 0.491 4.811 4.320 -0.000 0.000 0.293 176 A C 0.506 178.110 177.584 0.034 0.000 1.216 176 A CA -0.608 51.455 52.037 0.043 0.000 0.956 176 A CB -0.488 18.524 19.000 0.020 0.000 1.174 176 A HN 0.446 nan 8.150 nan 0.000 0.525 177 I N -4.975 115.628 120.570 0.055 0.000 3.002 177 I HA 0.981 5.151 4.170 -0.000 0.000 0.310 177 I C -0.418 175.742 176.117 0.072 0.000 1.087 177 I CA -1.281 60.013 61.300 -0.010 0.000 1.017 177 I CB 2.288 40.207 38.000 -0.135 0.000 1.226 177 I HN 0.058 nan 8.210 nan 0.000 0.443 178 A N 1.924 124.763 122.820 0.032 0.000 2.583 178 A HA 0.851 5.171 4.320 -0.000 0.000 0.289 178 A C -1.748 175.980 177.584 0.239 0.000 1.151 178 A CA -0.338 51.826 52.037 0.212 0.000 0.695 178 A CB 1.988 21.108 19.000 0.200 0.000 1.290 178 A HN 0.839 nan 8.150 nan 0.000 0.419 179 D N -1.974 118.701 120.400 0.458 0.000 2.692 179 D HA 0.441 5.081 4.640 -0.000 0.000 0.303 179 D C -0.080 176.524 176.300 0.507 0.000 1.278 179 D CA -0.398 53.837 54.000 0.391 0.000 0.852 179 D CB 0.675 41.606 40.800 0.217 0.000 1.375 179 D HN 0.111 nan 8.370 nan 0.000 0.453 180 F N 0.584 120.564 119.950 0.050 0.000 2.365 180 F HA 0.088 4.615 4.527 -0.000 0.000 0.300 180 F C 1.402 177.236 175.800 0.057 0.000 1.090 180 F CA 0.703 58.657 58.000 -0.076 0.000 1.408 180 F CB -0.621 38.134 39.000 -0.408 0.000 1.060 180 F HN 0.287 nan 8.300 nan 0.000 0.534 181 S N -2.277 113.580 115.700 0.262 0.000 2.611 181 S HA 0.194 4.664 4.470 -0.000 0.000 0.270 181 S C 0.480 174.780 174.600 -0.501 0.000 1.131 181 S CA -0.575 57.633 58.200 0.014 0.000 0.826 181 S CB 1.259 64.569 63.200 0.183 0.000 1.095 181 S HN 0.064 nan 8.310 nan 0.000 0.461 182 E N 0.747 120.406 120.200 -0.901 0.000 2.085 182 E HA -0.122 4.227 4.350 -0.000 0.000 0.194 182 E C 2.082 178.469 176.600 -0.354 0.000 0.994 182 E CA 1.680 57.526 56.400 -0.923 0.000 0.801 182 E CB -0.475 28.911 29.700 -0.524 0.000 0.743 182 E HN 0.752 nan 8.360 nan 0.000 0.453 183 A N 0.073 122.747 122.820 -0.243 0.000 1.898 183 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 183 A C 1.748 179.205 177.584 -0.212 0.000 1.181 183 A CA 1.805 53.719 52.037 -0.205 0.000 0.620 183 A CB -0.892 17.969 19.000 -0.232 0.000 0.819 183 A HN 0.373 nan 8.150 nan 0.000 0.442 184 H N -1.958 116.997 119.070 -0.192 0.000 2.319 184 H HA -0.184 4.371 4.556 -0.000 0.000 0.299 184 H C 2.032 177.297 175.328 -0.106 0.000 1.092 184 H CA 2.099 57.991 56.048 -0.259 0.000 1.302 184 H CB -0.302 29.215 29.762 -0.410 0.000 1.373 184 H HN 0.817 nan 8.280 nan 0.000 0.497 185 H N 0.212 119.264 119.070 -0.030 0.000 2.321 185 H HA -0.107 4.449 4.556 -0.000 0.000 0.300 185 H C 2.623 177.948 175.328 -0.006 0.000 1.087 185 H CA 1.385 57.440 56.048 0.011 0.000 1.319 185 H CB 0.201 29.984 29.762 0.035 0.000 1.379 185 H HN 0.137 nan 8.280 nan 0.000 0.501 186 R N 0.139 120.719 120.500 0.134 0.000 2.081 186 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 186 R C 2.225 178.553 176.300 0.048 0.000 1.131 186 R CA 1.907 58.046 56.100 0.064 0.000 0.960 186 R CB -0.065 30.223 30.300 -0.021 0.000 0.856 186 R HN 0.420 nan 8.270 nan 0.000 0.436 187 M N -0.088 119.518 119.600 0.009 0.000 2.175 187 M HA -0.074 4.405 4.480 -0.000 0.000 0.264 187 M C 2.484 178.823 176.300 0.065 0.000 1.063 187 M CA 1.555 56.864 55.300 0.015 0.000 1.119 187 M CB -0.315 32.261 32.600 -0.039 0.000 1.377 187 M HN 0.288 nan 8.290 nan 0.000 0.415 188 A N 1.118 123.971 122.820 0.055 0.000 1.908 188 A HA -0.134 4.185 4.320 -0.000 0.000 0.218 188 A C 2.144 179.773 177.584 0.074 0.000 1.181 188 A CA 1.444 53.507 52.037 0.042 0.000 0.627 188 A CB -0.964 18.030 19.000 -0.011 0.000 0.818 188 A HN 0.470 nan 8.150 nan 0.000 0.445 189 L N -0.925 120.350 121.223 0.088 0.000 2.083 189 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 189 L C 2.576 179.483 176.870 0.063 0.000 1.083 189 L CA 1.655 56.545 54.840 0.083 0.000 0.752 189 L CB -0.693 41.432 42.059 0.110 0.000 0.899 189 L HN 0.470 nan 8.230 nan 0.000 0.433 190 E N -0.716 119.521 120.200 0.061 0.000 2.077 190 E HA -0.253 4.096 4.350 -0.000 0.000 0.193 190 E C 2.060 178.678 176.600 0.030 0.000 0.989 190 E CA 1.354 57.771 56.400 0.029 0.000 0.800 190 E CB -0.169 29.542 29.700 0.018 0.000 0.746 190 E HN 0.378 nan 8.360 nan 0.000 0.452 191 Y N 1.169 121.444 120.300 -0.040 0.000 2.114 191 Y HA -0.262 4.288 4.550 0.000 0.000 0.284 191 Y C 2.267 178.124 175.900 -0.072 0.000 1.143 191 Y CA 1.580 59.649 58.100 -0.051 0.000 1.135 191 Y CB -0.532 37.904 38.460 -0.039 0.000 0.980 191 Y HN 0.007 nan 8.280 nan 0.000 0.499 192 A N 0.295 123.229 122.820 0.191 0.000 1.865 192 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 192 A C 2.403 179.970 177.584 -0.027 0.000 1.191 192 A CA 2.337 54.425 52.037 0.084 0.000 0.623 192 A CB -1.611 17.423 19.000 0.057 0.000 0.826 192 A HN 0.580 nan 8.150 nan 0.000 0.444 193 A N -0.275 122.524 122.820 -0.036 0.000 2.070 193 A HA -0.012 4.308 4.320 -0.000 0.000 0.220 193 A C 2.258 179.758 177.584 -0.140 0.000 1.159 193 A CA 2.190 54.177 52.037 -0.084 0.000 0.656 193 A CB -0.607 18.358 19.000 -0.058 0.000 0.800 193 A HN 1.084 nan 8.150 nan 0.000 0.453 194 S N -2.860 112.749 115.700 -0.152 0.000 2.539 194 S HA 0.254 4.724 4.470 -0.000 0.000 0.221 194 S C 1.400 175.850 174.600 -0.251 0.000 0.987 194 S CA -0.238 57.847 58.200 -0.192 0.000 0.929 194 S CB 0.277 63.370 63.200 -0.179 0.000 0.832 194 S HN 0.461 nan 8.310 nan 0.000 0.492 195 R N 0.185 120.514 120.500 -0.285 0.000 2.635 195 R HA 0.309 4.649 4.340 -0.000 0.000 0.241 195 R C 0.966 176.964 176.300 -0.502 0.000 0.941 195 R CA 1.050 56.937 56.100 -0.355 0.000 1.014 195 R CB 0.398 30.411 30.300 -0.478 0.000 1.517 195 R HN 0.616 nan 8.270 nan 0.000 0.594 196 C N -2.495 116.563 119.300 -0.403 0.000 4.202 196 C HA 0.807 5.267 4.460 -0.000 0.000 0.333 196 C C 0.304 175.258 174.990 -0.061 0.000 2.116 196 C CA -0.190 58.495 59.018 -0.555 0.000 1.592 196 C CB 0.034 27.594 27.740 -0.300 0.000 2.912 196 C HN 0.270 nan 8.230 nan 0.000 0.558 197 A N 1.074 123.902 122.820 0.013 0.000 2.601 197 A HA 0.797 5.117 4.320 -0.000 0.000 0.291 197 A C -1.113 176.462 177.584 -0.015 0.000 1.075 197 A CA -0.316 51.793 52.037 0.120 0.000 0.671 197 A CB 0.639 19.669 19.000 0.050 0.000 1.277 197 A HN 0.166 nan 8.150 nan 0.000 0.417 198 M N 1.717 121.279 119.600 -0.063 0.000 2.146 198 M HA 0.343 4.823 4.480 -0.000 0.000 0.357 198 M C -0.419 175.891 176.300 0.017 0.000 1.261 198 M CA -0.303 54.949 55.300 -0.081 0.000 1.106 198 M CB 0.522 33.080 32.600 -0.070 0.000 1.612 198 M HN 0.364 nan 8.290 nan 0.000 0.470 199 V N 5.339 125.265 119.914 0.020 0.000 2.407 199 V HA 0.622 4.742 4.120 -0.000 0.000 0.278 199 V C 0.125 176.258 176.094 0.065 0.000 1.037 199 V CA -0.604 61.726 62.300 0.049 0.000 0.900 199 V CB 1.425 33.266 31.823 0.031 0.000 0.983 199 V HN 0.747 nan 8.190 nan 0.000 0.459 200 V N 1.752 121.715 119.914 0.082 0.000 3.159 200 V HA 0.869 4.989 4.120 -0.000 0.000 0.308 200 V C -0.131 175.985 176.094 0.038 0.000 1.190 200 V CA -0.566 61.773 62.300 0.065 0.000 1.037 200 V CB 2.022 33.902 31.823 0.094 0.000 1.060 200 V HN 0.821 nan 8.190 nan 0.000 0.437 201 T N -1.749 112.809 114.554 0.007 0.000 2.927 201 T HA 0.378 4.728 4.350 -0.000 0.000 0.281 201 T C 1.089 175.760 174.700 -0.048 0.000 0.998 201 T CA 0.421 62.517 62.100 -0.007 0.000 1.019 201 T CB 1.168 70.030 68.868 -0.011 0.000 1.061 201 T HN 0.858 nan 8.240 nan 0.000 0.518 202 T N 1.154 115.678 114.554 -0.050 0.000 2.699 202 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 202 T C 1.432 176.044 174.700 -0.147 0.000 1.036 202 T CA 1.795 63.838 62.100 -0.095 0.000 1.147 202 T CB -0.603 68.229 68.868 -0.060 0.000 0.862 202 T HN 0.684 nan 8.240 nan 0.000 0.446 203 D N 1.021 121.358 120.400 -0.105 0.000 2.149 203 D HA -0.082 4.558 4.640 -0.000 0.000 0.198 203 D C 2.183 178.395 176.300 -0.147 0.000 0.990 203 D CA 0.984 54.915 54.000 -0.114 0.000 0.839 203 D CB -0.249 40.511 40.800 -0.068 0.000 0.948 203 D HN 0.557 nan 8.370 nan 0.000 0.460 204 E N 0.109 120.234 120.200 -0.126 0.000 2.106 204 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 204 E C 2.280 178.759 176.600 -0.202 0.000 0.984 204 E CA 0.393 56.724 56.400 -0.115 0.000 0.806 204 E CB 0.221 29.886 29.700 -0.058 0.000 0.750 204 E HN 0.089 nan 8.360 nan 0.000 0.458 205 V N 1.038 120.775 119.914 -0.295 0.000 2.358 205 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 205 V C 1.985 177.520 176.094 -0.931 0.000 1.047 205 V CA 1.224 63.192 62.300 -0.552 0.000 1.035 205 V CB -0.234 31.244 31.823 -0.574 0.000 0.658 205 V HN 0.201 nan 8.190 nan 0.000 0.452 206 L N -0.964 119.792 121.223 -0.779 0.000 2.552 206 L HA 0.167 4.507 4.340 -0.000 0.000 0.227 206 L C 0.617 177.304 176.870 -0.304 0.000 1.146 206 L CA 0.909 55.282 54.840 -0.777 0.000 0.858 206 L CB -0.912 40.900 42.059 -0.412 0.000 0.969 206 L HN 0.422 nan 8.230 nan 0.000 0.451 207 E N 0.000 120.059 120.200 -0.235 0.000 2.725 207 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 207 E CA 0.000 56.334 56.400 -0.110 0.000 0.976 207 E CB 0.000 29.686 29.700 -0.022 0.000 0.812 207 E HN 0.000 nan 8.360 nan 0.000 0.440