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 1rz9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MATFYEVIVR VPFDVEEHLP GISDSFVDWV TGQIWELPPE SDLNLTLVEQ DATA SEQUENCE PQLTVADRIR RVFLYEWNKF SKQESKFFVQ FEKGSEYFHL HTLVETSGIS DATA SEQUENCE SMVLGRYVSQ IRAQLVKVVF QGIEPQINDW VAITKVKKGG ANKVVDSGYI DATA SEQUENCE PAYLLPKVQP ELQWAWTNLD EYKLAALNLE ERKRLVAQFL AES 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 0.000 176.263 176.300 -0.061 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 A N 1.965 124.750 122.820 -0.058 0.000 2.354 2 A HA 0.619 4.939 4.320 -0.000 0.000 0.281 2 A C -0.279 177.095 177.584 -0.350 0.000 1.174 2 A CA 0.174 52.079 52.037 -0.220 0.000 0.828 2 A CB -0.371 18.584 19.000 -0.076 0.000 1.099 2 A HN 0.627 nan 8.150 nan 0.000 0.516 3 T N -0.092 114.111 114.554 -0.585 0.000 2.856 3 T HA 0.794 5.144 4.350 -0.000 0.000 0.283 3 T C -0.647 173.552 174.700 -0.834 0.000 1.008 3 T CA -0.487 61.326 62.100 -0.479 0.000 0.997 3 T CB 0.923 69.620 68.868 -0.286 0.000 0.992 3 T HN 0.294 nan 8.240 nan 0.000 0.454 4 F N 0.214 120.072 119.950 -0.154 0.000 2.588 4 F HA 0.570 5.097 4.527 -0.000 0.000 0.314 4 F C -0.411 175.286 175.800 -0.171 0.000 1.069 4 F CA -1.375 56.528 58.000 -0.163 0.000 0.931 4 F CB 1.610 40.583 39.000 -0.045 0.000 1.260 4 F HN 0.594 nan 8.300 nan 0.000 0.465 5 Y N 0.312 120.721 120.300 0.180 0.000 2.376 5 Y HA 0.429 4.979 4.550 -0.000 0.000 0.325 5 Y C -0.072 175.848 175.900 0.034 0.000 1.199 5 Y CA -0.787 57.366 58.100 0.088 0.000 1.206 5 Y CB 1.629 40.167 38.460 0.129 0.000 1.229 5 Y HN 0.527 nan 8.280 nan 0.000 0.480 6 E N 1.726 122.020 120.200 0.157 0.000 2.191 6 E HA 0.507 4.857 4.350 -0.000 0.000 0.263 6 E C -2.029 174.565 176.600 -0.010 0.000 0.881 6 E CA -0.602 55.814 56.400 0.026 0.000 0.757 6 E CB 1.473 31.130 29.700 -0.072 0.000 1.147 6 E HN 0.401 nan 8.360 nan 0.000 0.414 7 V N 6.666 126.550 119.914 -0.050 0.000 2.376 7 V HA 0.365 4.485 4.120 -0.000 0.000 0.287 7 V C -0.045 175.938 176.094 -0.184 0.000 1.015 7 V CA -0.609 61.643 62.300 -0.079 0.000 0.834 7 V CB 1.245 33.073 31.823 0.008 0.000 1.001 7 V HN 0.708 nan 8.190 nan 0.000 0.428 8 I N 5.300 125.768 120.570 -0.170 0.000 2.331 8 I HA 0.444 4.614 4.170 -0.000 0.000 0.292 8 I C -0.482 175.593 176.117 -0.071 0.000 0.998 8 I CA -0.546 60.650 61.300 -0.173 0.000 1.267 8 I CB 1.733 39.586 38.000 -0.244 0.000 1.386 8 I HN 0.269 nan 8.210 nan 0.000 0.476 9 V N 6.720 126.637 119.914 0.006 0.000 2.448 9 V HA 0.427 4.547 4.120 -0.000 0.000 0.295 9 V C 0.024 176.292 176.094 0.290 0.000 1.025 9 V CA -0.951 61.408 62.300 0.099 0.000 0.859 9 V CB 1.681 33.529 31.823 0.042 0.000 0.988 9 V HN 0.621 nan 8.190 nan 0.000 0.431 10 R N 3.207 123.917 120.500 0.350 0.000 2.390 10 R HA 0.440 4.780 4.340 -0.000 0.000 0.291 10 R C -0.716 175.820 176.300 0.393 0.000 1.070 10 R CA -0.510 55.784 56.100 0.324 0.000 1.014 10 R CB 1.184 31.494 30.300 0.016 0.000 1.007 10 R HN 0.455 nan 8.270 nan 0.000 0.466 11 V N 5.191 125.375 119.914 0.449 0.000 2.353 11 V HA 0.166 4.286 4.120 -0.000 0.000 0.264 11 V C -1.897 174.462 176.094 0.443 0.000 1.049 11 V CA -1.763 60.810 62.300 0.454 0.000 0.896 11 V CB 1.074 33.201 31.823 0.505 0.000 1.025 11 V HN 0.527 nan 8.190 nan 0.000 0.475 12 P HA 0.061 nan 4.420 nan 0.000 0.244 12 P C 0.939 178.139 177.300 -0.167 0.000 1.723 12 P CA -0.063 63.036 63.100 -0.002 0.000 1.110 12 P CB -0.443 31.089 31.700 -0.279 0.000 1.972 13 F N -0.916 118.942 119.950 -0.154 0.000 2.202 13 F HA -0.101 4.426 4.527 -0.000 0.000 0.301 13 F C 0.786 176.462 175.800 -0.206 0.000 1.082 13 F CA 0.365 58.281 58.000 -0.141 0.000 1.313 13 F CB -0.692 38.289 39.000 -0.031 0.000 1.024 13 F HN 0.036 nan 8.300 nan 0.000 0.495 14 D N 1.223 120.962 120.400 -1.102 0.000 2.249 14 D HA 0.186 4.826 4.640 -0.000 0.000 0.246 14 D C 1.261 177.378 176.300 -0.305 0.000 1.114 14 D CA -0.094 53.528 54.000 -0.630 0.000 0.854 14 D CB 1.917 42.291 40.800 -0.711 0.000 1.132 14 D HN 0.050 nan 8.370 nan 0.000 0.461 15 V N 3.503 123.361 119.914 -0.092 0.000 2.232 15 V HA -0.270 3.850 4.120 -0.000 0.000 0.241 15 V C 1.978 178.058 176.094 -0.022 0.000 1.036 15 V CA 2.022 64.334 62.300 0.020 0.000 0.993 15 V CB -1.305 30.566 31.823 0.079 0.000 0.639 15 V HN 0.769 nan 8.190 nan 0.000 0.459 16 E N -0.183 120.010 120.200 -0.011 0.000 2.051 16 E HA -0.272 4.078 4.350 -0.000 0.000 0.192 16 E C 2.158 178.749 176.600 -0.014 0.000 0.991 16 E CA 1.582 57.973 56.400 -0.014 0.000 0.799 16 E CB -0.577 29.121 29.700 -0.004 0.000 0.748 16 E HN 0.656 nan 8.360 nan 0.000 0.449 17 E N 0.321 120.530 120.200 0.015 0.000 2.118 17 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 17 E C 1.771 178.402 176.600 0.053 0.000 0.992 17 E CA 1.394 57.832 56.400 0.063 0.000 0.804 17 E CB -0.049 29.732 29.700 0.134 0.000 0.741 17 E HN 0.529 nan 8.360 nan 0.000 0.458 18 H N -1.659 117.277 119.070 -0.223 0.000 2.481 18 H HA 0.199 4.755 4.556 -0.000 0.000 0.291 18 H C 0.232 175.381 175.328 -0.298 0.000 1.009 18 H CA 0.263 56.148 56.048 -0.271 0.000 1.282 18 H CB 0.317 29.866 29.762 -0.356 0.000 1.457 18 H HN -0.098 nan 8.280 nan 0.000 0.525 19 L N 3.404 124.533 121.223 -0.157 0.000 2.709 19 L HA 0.305 4.645 4.340 -0.000 0.000 0.236 19 L C -2.462 174.319 176.870 -0.148 0.000 1.266 19 L CA -1.572 53.122 54.840 -0.244 0.000 0.987 19 L CB 0.660 42.475 42.059 -0.406 0.000 1.306 19 L HN -0.013 nan 8.230 nan 0.000 0.467 20 P HA 0.210 nan 4.420 nan 0.000 0.271 20 P C 0.896 178.156 177.300 -0.067 0.000 1.233 20 P CA 0.672 63.730 63.100 -0.070 0.000 0.764 20 P CB 1.487 33.151 31.700 -0.060 0.000 0.825 21 G N 3.057 111.829 108.800 -0.047 0.000 2.253 21 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.209 21 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.209 21 G C 0.033 174.911 174.900 -0.038 0.000 0.997 21 G CA -0.179 44.898 45.100 -0.039 0.000 0.640 21 G HN 0.579 nan 8.290 nan 0.000 0.496 22 I N 3.175 123.712 120.570 -0.055 0.000 2.813 22 I HA 0.504 4.674 4.170 -0.000 0.000 0.287 22 I C 1.294 177.434 176.117 0.037 0.000 1.196 22 I CA 0.454 61.725 61.300 -0.048 0.000 1.421 22 I CB 0.979 38.910 38.000 -0.115 0.000 1.365 22 I HN 0.631 nan 8.210 nan 0.000 0.591 23 S N 4.356 120.095 115.700 0.065 0.000 2.640 23 S HA 0.240 4.710 4.470 -0.000 0.000 0.262 23 S C 0.684 175.372 174.600 0.147 0.000 1.232 23 S CA -0.161 58.091 58.200 0.087 0.000 0.988 23 S CB 0.606 63.849 63.200 0.071 0.000 1.034 23 S HN 0.687 nan 8.310 nan 0.000 0.569 24 D N 0.643 121.110 120.400 0.113 0.000 2.183 24 D HA 0.002 4.642 4.640 -0.000 0.000 0.205 24 D C 2.352 178.732 176.300 0.133 0.000 0.962 24 D CA 1.515 55.581 54.000 0.111 0.000 0.849 24 D CB -0.717 40.123 40.800 0.066 0.000 0.978 24 D HN 0.676 nan 8.370 nan 0.000 0.488 25 S N 0.375 116.151 115.700 0.126 0.000 2.428 25 S HA -0.253 4.217 4.470 -0.000 0.000 0.240 25 S C 1.936 176.666 174.600 0.217 0.000 1.036 25 S CA 0.784 59.062 58.200 0.130 0.000 1.009 25 S CB -0.765 62.487 63.200 0.087 0.000 0.803 25 S HN 0.294 nan 8.310 nan 0.000 0.486 26 F N 3.021 123.049 119.950 0.131 0.000 2.074 26 F HA 0.044 4.571 4.527 -0.000 0.000 0.293 26 F C 2.249 178.219 175.800 0.283 0.000 1.116 26 F CA 1.165 59.311 58.000 0.243 0.000 1.212 26 F CB -0.771 38.338 39.000 0.182 0.000 0.998 26 F HN 0.067 nan 8.300 nan 0.000 0.471 27 V N 0.902 120.788 119.914 -0.047 0.000 2.469 27 V HA -0.304 3.816 4.120 -0.000 0.000 0.251 27 V C 2.066 178.088 176.094 -0.121 0.000 1.064 27 V CA 2.173 64.369 62.300 -0.173 0.000 1.066 27 V CB -0.876 30.946 31.823 -0.002 0.000 0.667 27 V HN 0.349 nan 8.190 nan 0.000 0.461 28 D N -1.224 119.172 120.400 -0.007 0.000 2.149 28 D HA -0.169 4.471 4.640 -0.000 0.000 0.201 28 D C 1.735 178.053 176.300 0.030 0.000 0.972 28 D CA 1.261 55.268 54.000 0.011 0.000 0.835 28 D CB -0.224 40.606 40.800 0.049 0.000 0.966 28 D HN 0.668 nan 8.370 nan 0.000 0.476 29 W N 2.767 123.992 121.300 -0.125 0.000 2.333 29 W HA -0.260 4.399 4.660 -0.000 0.000 0.316 29 W C 2.195 178.627 176.519 -0.144 0.000 1.215 29 W CA 2.572 59.851 57.345 -0.111 0.000 1.278 29 W CB -0.735 28.681 29.460 -0.072 0.000 1.154 29 W HN -0.091 nan 8.180 nan 0.000 0.486 30 V N -0.892 118.691 119.914 -0.551 0.000 2.568 30 V HA -0.265 3.855 4.120 -0.000 0.000 0.253 30 V C 1.717 177.558 176.094 -0.423 0.000 1.072 30 V CA 2.657 64.504 62.300 -0.755 0.000 1.084 30 V CB -1.665 29.767 31.823 -0.651 0.000 0.676 30 V HN 0.280 nan 8.190 nan 0.000 0.469 31 T N 1.173 115.565 114.554 -0.270 0.000 2.852 31 T HA 0.146 4.496 4.350 -0.000 0.000 0.256 31 T C 1.564 176.183 174.700 -0.134 0.000 1.038 31 T CA 1.137 63.139 62.100 -0.162 0.000 1.141 31 T CB -0.611 68.194 68.868 -0.105 0.000 0.869 31 T HN 0.683 nan 8.240 nan 0.000 0.439 32 G N 1.531 110.261 108.800 -0.116 0.000 3.356 32 G HA2 0.239 4.199 3.960 -0.000 0.000 0.239 32 G HA3 0.239 4.199 3.960 -0.000 0.000 0.239 32 G C -0.060 174.768 174.900 -0.120 0.000 1.252 32 G CA -0.043 45.009 45.100 -0.079 0.000 1.611 32 G HN 0.270 nan 8.290 nan 0.000 0.580 33 Q N 0.528 120.225 119.800 -0.172 0.000 2.350 33 Q HA 0.353 4.693 4.340 -0.000 0.000 0.255 33 Q C -0.892 174.999 176.000 -0.182 0.000 0.951 33 Q CA -0.589 55.078 55.803 -0.227 0.000 0.751 33 Q CB 0.959 29.494 28.738 -0.340 0.000 1.296 33 Q HN 0.062 nan 8.270 nan 0.000 0.453 34 I N 3.056 123.519 120.570 -0.180 0.000 2.331 34 I HA 0.343 4.513 4.170 -0.000 0.000 0.292 34 I C -0.232 175.785 176.117 -0.167 0.000 0.998 34 I CA -0.578 60.664 61.300 -0.096 0.000 1.267 34 I CB 0.448 38.414 38.000 -0.055 0.000 1.386 34 I HN 0.598 nan 8.210 nan 0.000 0.476 35 W N 5.057 126.287 121.300 -0.116 0.000 2.376 35 W HA 0.428 5.088 4.660 -0.000 0.000 0.322 35 W C 0.200 176.712 176.519 -0.010 0.000 1.160 35 W CA -0.249 57.021 57.345 -0.125 0.000 1.218 35 W CB 0.869 30.154 29.460 -0.292 0.000 1.205 35 W HN 0.390 nan 8.180 nan 0.000 0.559 36 E N 2.715 123.073 120.200 0.263 0.000 2.246 36 E HA 0.306 4.656 4.350 -0.000 0.000 0.266 36 E C -1.115 175.695 176.600 0.350 0.000 0.880 36 E CA -0.990 55.551 56.400 0.235 0.000 0.762 36 E CB 1.863 31.630 29.700 0.112 0.000 1.180 36 E HN 0.214 nan 8.360 nan 0.000 0.416 37 L N 4.693 126.088 121.223 0.285 0.000 2.433 37 L HA 0.222 4.561 4.340 -0.000 0.000 0.275 37 L C -2.015 174.919 176.870 0.107 0.000 1.128 37 L CA -1.579 53.383 54.840 0.202 0.000 0.875 37 L CB -0.096 42.022 42.059 0.098 0.000 1.171 37 L HN 0.238 nan 8.230 nan 0.000 0.463 38 P HA 0.064 nan 4.420 nan 0.000 0.269 38 P C -1.968 175.339 177.300 0.012 0.000 1.217 38 P CA -0.947 62.182 63.100 0.048 0.000 0.783 38 P CB 0.159 31.881 31.700 0.037 0.000 0.898 39 P HA -0.255 nan 4.420 nan 0.000 0.216 39 P C 1.258 178.551 177.300 -0.012 0.000 1.167 39 P CA 1.632 64.734 63.100 0.003 0.000 0.914 39 P CB -0.262 31.443 31.700 0.007 0.000 0.793 40 E N -0.063 120.126 120.200 -0.018 0.000 2.472 40 E HA -0.041 4.309 4.350 -0.000 0.000 0.200 40 E C 0.522 177.091 176.600 -0.053 0.000 1.046 40 E CA 0.654 57.036 56.400 -0.031 0.000 0.871 40 E CB -0.872 28.811 29.700 -0.028 0.000 0.806 40 E HN 0.174 nan 8.360 nan 0.000 0.533 41 S N 1.763 117.422 115.700 -0.068 0.000 2.633 41 S HA 0.157 4.627 4.470 -0.000 0.000 0.257 41 S C 0.625 175.178 174.600 -0.079 0.000 1.265 41 S CA 0.278 58.414 58.200 -0.106 0.000 0.980 41 S CB 0.465 63.578 63.200 -0.144 0.000 1.017 41 S HN 0.526 nan 8.310 nan 0.000 0.577 42 D N -1.456 118.890 120.400 -0.091 0.000 2.672 42 D HA 0.051 4.691 4.640 -0.000 0.000 0.321 42 D C -0.413 175.847 176.300 -0.066 0.000 1.496 42 D CA -0.194 53.768 54.000 -0.063 0.000 0.901 42 D CB -1.046 39.721 40.800 -0.055 0.000 1.441 42 D HN 0.296 nan 8.370 nan 0.000 0.423 43 L N 1.004 122.172 121.223 -0.091 0.000 2.436 43 L HA 0.265 4.605 4.340 -0.000 0.000 0.265 43 L C 0.858 177.704 176.870 -0.041 0.000 1.168 43 L CA -0.507 54.282 54.840 -0.084 0.000 0.815 43 L CB 0.635 42.610 42.059 -0.140 0.000 1.109 43 L HN -0.038 nan 8.230 nan 0.000 0.462 44 N N 2.557 121.239 118.700 -0.029 0.000 2.448 44 N HA 0.034 4.774 4.740 -0.000 0.000 0.250 44 N C 0.808 176.326 175.510 0.013 0.000 1.136 44 N CA 0.184 53.228 53.050 -0.009 0.000 0.953 44 N CB 0.742 39.221 38.487 -0.014 0.000 1.251 44 N HN 0.628 nan 8.380 nan 0.000 0.502 45 L N 2.764 124.009 121.223 0.037 0.000 2.189 45 L HA -0.195 4.145 4.340 -0.000 0.000 0.214 45 L C 1.545 178.445 176.870 0.050 0.000 1.097 45 L CA 1.180 56.065 54.840 0.075 0.000 0.764 45 L CB -0.078 42.038 42.059 0.095 0.000 0.900 45 L HN 0.483 nan 8.230 nan 0.000 0.436 46 T N -0.186 114.384 114.554 0.027 0.000 2.929 46 T HA -0.122 4.228 4.350 -0.000 0.000 0.271 46 T C 1.471 176.175 174.700 0.006 0.000 1.085 46 T CA 0.878 62.987 62.100 0.015 0.000 1.125 46 T CB -0.106 68.766 68.868 0.007 0.000 0.874 46 T HN 0.296 nan 8.240 nan 0.000 0.494 47 L N 1.214 122.439 121.223 0.003 0.000 2.685 47 L HA 0.261 4.601 4.340 -0.000 0.000 0.233 47 L C -0.321 176.544 176.870 -0.008 0.000 1.173 47 L CA -0.133 54.702 54.840 -0.009 0.000 0.961 47 L CB 0.373 42.420 42.059 -0.020 0.000 1.217 47 L HN 0.013 nan 8.230 nan 0.000 0.478 48 V N 0.861 120.777 119.914 0.004 0.000 2.275 48 V HA 0.143 4.263 4.120 -0.000 0.000 0.272 48 V C 0.213 176.266 176.094 -0.070 0.000 1.028 48 V CA -0.772 61.522 62.300 -0.010 0.000 0.810 48 V CB 0.989 32.854 31.823 0.069 0.000 1.043 48 V HN 0.195 nan 8.190 nan 0.000 0.453 49 E N 4.711 124.858 120.200 -0.089 0.000 2.175 49 E HA -0.061 4.289 4.350 -0.000 0.000 0.247 49 E C 0.982 177.458 176.600 -0.208 0.000 1.259 49 E CA 0.172 56.493 56.400 -0.132 0.000 0.969 49 E CB 0.352 29.945 29.700 -0.177 0.000 1.051 49 E HN 0.658 nan 8.360 nan 0.000 0.448 50 Q N 1.979 121.685 119.800 -0.157 0.000 2.096 50 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 50 Q C -0.675 175.237 176.000 -0.147 0.000 0.982 50 Q CA 1.438 57.141 55.803 -0.167 0.000 0.850 50 Q CB -0.793 27.941 28.738 -0.006 0.000 0.901 50 Q HN 0.362 nan 8.270 nan 0.000 0.422 51 P HA -0.185 nan 4.420 nan 0.000 0.215 51 P C 1.045 178.234 177.300 -0.184 0.000 1.157 51 P CA 1.369 64.375 63.100 -0.157 0.000 0.874 51 P CB 0.045 31.671 31.700 -0.123 0.000 0.790 52 Q N -0.916 118.746 119.800 -0.229 0.000 2.020 52 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 52 Q C 2.107 178.050 176.000 -0.095 0.000 0.982 52 Q CA 1.148 56.815 55.803 -0.228 0.000 0.838 52 Q CB -1.581 26.716 28.738 -0.736 0.000 0.899 52 Q HN 0.096 nan 8.270 nan 0.000 0.423 53 L N 0.343 121.523 121.223 -0.072 0.000 2.089 53 L HA -0.247 4.093 4.340 -0.000 0.000 0.213 53 L C 1.831 178.539 176.870 -0.271 0.000 1.079 53 L CA 2.181 56.865 54.840 -0.260 0.000 0.758 53 L CB -1.027 40.539 42.059 -0.822 0.000 0.891 53 L HN 0.265 nan 8.230 nan 0.000 0.433 54 T N -1.349 113.158 114.554 -0.078 0.000 2.788 54 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 54 T C 1.906 176.510 174.700 -0.161 0.000 1.044 54 T CA 1.598 63.722 62.100 0.039 0.000 1.139 54 T CB -0.329 68.406 68.868 -0.221 0.000 0.867 54 T HN 0.255 nan 8.240 nan 0.000 0.454 55 V N 1.597 121.418 119.914 -0.154 0.000 2.302 55 V HA -0.053 4.067 4.120 -0.000 0.000 0.243 55 V C 2.933 179.035 176.094 0.013 0.000 1.036 55 V CA 1.431 63.756 62.300 0.041 0.000 1.020 55 V CB -1.320 30.627 31.823 0.207 0.000 0.657 55 V HN 0.490 nan 8.190 nan 0.000 0.453 56 A N 0.285 122.973 122.820 -0.219 0.000 1.917 56 A HA -0.373 3.947 4.320 -0.000 0.000 0.219 56 A C 1.991 179.357 177.584 -0.363 0.000 1.182 56 A CA 2.598 54.345 52.037 -0.483 0.000 0.633 56 A CB -0.852 17.226 19.000 -1.537 0.000 0.819 56 A HN 0.642 nan 8.150 nan 0.000 0.448 57 D N -1.325 118.960 120.400 -0.191 0.000 2.084 57 D HA -0.193 4.447 4.640 -0.000 0.000 0.194 57 D C 2.174 178.418 176.300 -0.093 0.000 0.990 57 D CA 1.583 55.531 54.000 -0.088 0.000 0.826 57 D CB -0.049 40.984 40.800 0.388 0.000 0.971 57 D HN 0.266 nan 8.370 nan 0.000 0.453 58 R N 0.341 120.885 120.500 0.072 0.000 2.096 58 R HA -0.097 4.243 4.340 -0.000 0.000 0.240 58 R C 2.308 178.617 176.300 0.015 0.000 1.139 58 R CA 1.292 57.478 56.100 0.143 0.000 0.952 58 R CB -0.849 29.714 30.300 0.439 0.000 0.854 58 R HN 0.349 nan 8.270 nan 0.000 0.436 59 I N 0.078 120.641 120.570 -0.012 0.000 2.068 59 I HA -0.414 3.756 4.170 -0.000 0.000 0.238 59 I C 2.667 178.734 176.117 -0.083 0.000 1.046 59 I CA 2.036 63.314 61.300 -0.036 0.000 1.306 59 I CB -0.468 37.522 38.000 -0.017 0.000 1.023 59 I HN 0.287 nan 8.210 nan 0.000 0.399 60 R N 0.924 121.270 120.500 -0.256 0.000 2.119 60 R HA -0.226 4.114 4.340 -0.000 0.000 0.246 60 R C 2.480 178.621 176.300 -0.265 0.000 1.146 60 R CA 1.775 57.641 56.100 -0.391 0.000 0.962 60 R CB -0.159 29.659 30.300 -0.804 0.000 0.863 60 R HN 0.341 nan 8.270 nan 0.000 0.442 61 R N -0.371 120.000 120.500 -0.214 0.000 2.075 61 R HA -0.104 4.236 4.340 -0.000 0.000 0.230 61 R C 2.385 178.678 176.300 -0.012 0.000 1.140 61 R CA 1.778 57.804 56.100 -0.123 0.000 0.928 61 R CB -0.607 29.645 30.300 -0.079 0.000 0.834 61 R HN 0.087 nan 8.270 nan 0.000 0.429 62 V N 1.100 121.026 119.914 0.018 0.000 2.324 62 V HA -0.293 3.827 4.120 -0.000 0.000 0.250 62 V C 1.995 178.160 176.094 0.119 0.000 1.060 62 V CA 1.979 64.329 62.300 0.084 0.000 1.042 62 V CB -0.604 31.243 31.823 0.041 0.000 0.650 62 V HN 0.241 nan 8.190 nan 0.000 0.450 63 F N 0.310 120.226 119.950 -0.058 0.000 2.026 63 F HA -0.223 4.304 4.527 -0.000 0.000 0.296 63 F C 2.158 177.941 175.800 -0.027 0.000 1.133 63 F CA 2.009 59.980 58.000 -0.048 0.000 1.188 63 F CB -0.324 38.611 39.000 -0.109 0.000 0.968 63 F HN 0.004 nan 8.300 nan 0.000 0.476 64 L N -0.909 120.419 121.223 0.174 0.000 2.013 64 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 64 L C 2.411 179.313 176.870 0.054 0.000 1.073 64 L CA 1.880 56.731 54.840 0.018 0.000 0.753 64 L CB -1.230 40.674 42.059 -0.258 0.000 0.890 64 L HN 0.320 nan 8.230 nan 0.000 0.432 65 Y N 1.326 121.579 120.300 -0.078 0.000 2.053 65 Y HA -0.349 4.201 4.550 -0.000 0.000 0.277 65 Y C 2.606 178.402 175.900 -0.173 0.000 1.159 65 Y CA 2.179 60.223 58.100 -0.094 0.000 1.125 65 Y CB -0.424 37.980 38.460 -0.093 0.000 0.969 65 Y HN 0.117 nan 8.280 nan 0.000 0.492 66 E N 0.207 120.191 120.200 -0.361 0.000 2.160 66 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 66 E C 2.115 178.210 176.600 -0.843 0.000 0.991 66 E CA 1.596 57.593 56.400 -0.671 0.000 0.810 66 E CB -0.827 28.634 29.700 -0.398 0.000 0.742 66 E HN 0.721 nan 8.360 nan 0.000 0.466 67 W N 1.249 122.137 121.300 -0.687 0.000 2.379 67 W HA -0.126 4.534 4.660 -0.000 0.000 0.307 67 W C 1.329 177.584 176.519 -0.440 0.000 1.200 67 W CA 1.686 58.695 57.345 -0.559 0.000 1.297 67 W CB -0.748 28.478 29.460 -0.390 0.000 1.140 67 W HN 0.122 nan 8.180 nan 0.000 0.507 68 N N 0.335 118.993 118.700 -0.070 0.000 2.348 68 N HA -0.198 4.542 4.740 -0.000 0.000 0.185 68 N C 1.646 176.977 175.510 -0.297 0.000 1.019 68 N CA 0.966 53.975 53.050 -0.069 0.000 0.880 68 N CB -0.100 38.407 38.487 0.033 0.000 0.965 68 N HN 0.032 nan 8.380 nan 0.000 0.437 69 K N 0.613 120.665 120.400 -0.580 0.000 2.097 69 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 69 K C 1.591 177.883 176.600 -0.513 0.000 1.050 69 K CA 1.071 56.987 56.287 -0.618 0.000 0.938 69 K CB -0.301 31.665 32.500 -0.890 0.000 0.718 69 K HN 0.328 nan 8.250 nan 0.000 0.442 70 F N 1.394 121.013 119.950 -0.553 0.000 2.123 70 F HA -0.141 4.386 4.527 -0.000 0.000 0.289 70 F C 2.715 178.227 175.800 -0.480 0.000 1.099 70 F CA 0.641 58.235 58.000 -0.678 0.000 1.234 70 F CB -0.635 37.702 39.000 -1.105 0.000 1.034 70 F HN -0.010 nan 8.300 nan 0.000 0.479 71 S N -0.107 115.403 115.700 -0.318 0.000 2.462 71 S HA -0.221 4.249 4.470 -0.000 0.000 0.243 71 S C 0.928 175.498 174.600 -0.050 0.000 1.003 71 S CA 0.854 58.974 58.200 -0.133 0.000 0.970 71 S CB -0.522 62.692 63.200 0.024 0.000 0.762 71 S HN 0.300 nan 8.310 nan 0.000 0.510 72 K N 0.813 121.160 120.400 -0.088 0.000 3.088 72 K HA -0.202 4.118 4.320 -0.000 0.000 0.273 72 K C 0.138 176.735 176.600 -0.005 0.000 1.111 72 K CA 1.610 57.866 56.287 -0.053 0.000 0.803 72 K CB -2.309 30.170 32.500 -0.036 0.000 1.226 72 K HN 1.029 nan 8.250 nan 0.000 0.485 73 Q N -2.368 117.447 119.800 0.025 0.000 2.832 73 Q HA 0.413 4.752 4.340 -0.000 0.000 0.322 73 Q C -1.201 174.871 176.000 0.121 0.000 0.842 73 Q CA -1.126 54.719 55.803 0.070 0.000 0.780 73 Q CB 0.804 29.590 28.738 0.081 0.000 1.411 73 Q HN -0.125 nan 8.270 nan 0.000 0.490 74 E N 1.435 121.718 120.200 0.139 0.000 1.924 74 E HA 0.261 4.611 4.350 -0.000 0.000 0.261 74 E C -0.891 175.852 176.600 0.238 0.000 1.088 74 E CA -0.081 56.430 56.400 0.186 0.000 0.909 74 E CB 0.971 30.764 29.700 0.154 0.000 1.112 74 E HN 0.430 nan 8.360 nan 0.000 0.425 75 S N 3.393 119.285 115.700 0.321 0.000 2.498 75 S HA 0.054 4.524 4.470 -0.000 0.000 0.281 75 S C 0.460 175.306 174.600 0.410 0.000 1.265 75 S CA -0.280 58.144 58.200 0.372 0.000 1.071 75 S CB 0.533 64.033 63.200 0.501 0.000 0.894 75 S HN 0.135 nan 8.310 nan 0.000 0.491 76 K N 3.523 124.117 120.400 0.323 0.000 2.448 76 K HA 0.271 4.591 4.320 -0.000 0.000 0.278 76 K C -0.096 176.758 176.600 0.425 0.000 1.009 76 K CA 0.237 56.690 56.287 0.277 0.000 0.995 76 K CB -0.053 32.628 32.500 0.303 0.000 0.917 76 K HN 0.592 nan 8.250 nan 0.000 0.481 77 F N -0.174 119.920 119.950 0.240 0.000 2.869 77 F HA 0.733 5.260 4.527 -0.000 0.000 0.325 77 F C -1.265 174.636 175.800 0.169 0.000 1.184 77 F CA -1.823 56.275 58.000 0.163 0.000 0.951 77 F CB 1.191 40.253 39.000 0.104 0.000 1.421 77 F HN 0.260 nan 8.300 nan 0.000 0.501 78 F N 1.740 121.874 119.950 0.306 0.000 3.588 78 F HA 0.564 5.091 4.527 -0.000 0.000 0.396 78 F C -2.056 173.898 175.800 0.256 0.000 1.213 78 F CA -0.669 57.434 58.000 0.172 0.000 1.387 78 F CB 0.739 39.651 39.000 -0.145 0.000 2.059 78 F HN 0.485 nan 8.300 nan 0.000 0.754 79 V N 5.115 125.055 119.914 0.043 0.000 2.509 79 V HA 0.439 4.559 4.120 -0.000 0.000 0.284 79 V C -0.363 175.780 176.094 0.082 0.000 1.047 79 V CA -0.339 62.016 62.300 0.091 0.000 0.952 79 V CB 1.611 33.480 31.823 0.077 0.000 0.988 79 V HN 0.711 nan 8.190 nan 0.000 0.469 80 Q N 4.382 124.299 119.800 0.195 0.000 2.309 80 Q HA 0.417 4.757 4.340 -0.000 0.000 0.270 80 Q C -1.378 174.888 176.000 0.444 0.000 1.023 80 Q CA -0.523 55.413 55.803 0.222 0.000 0.758 80 Q CB 1.564 30.390 28.738 0.146 0.000 1.247 80 Q HN 0.775 nan 8.270 nan 0.000 0.455 81 F N 3.649 123.786 119.950 0.312 0.000 2.472 81 F HA 0.296 4.822 4.527 -0.000 0.000 0.364 81 F C -0.154 175.753 175.800 0.179 0.000 1.090 81 F CA -0.146 58.034 58.000 0.300 0.000 1.188 81 F CB 0.673 39.854 39.000 0.302 0.000 1.105 81 F HN 0.595 nan 8.300 nan 0.000 0.536 82 E N 5.176 125.519 120.200 0.238 0.000 2.299 82 E HA 0.284 4.634 4.350 -0.000 0.000 0.265 82 E C -1.279 175.070 176.600 -0.418 0.000 0.911 82 E CA -1.255 55.091 56.400 -0.090 0.000 0.789 82 E CB 2.621 32.366 29.700 0.074 0.000 1.246 82 E HN 0.430 nan 8.360 nan 0.000 0.427 83 K N 1.264 121.392 120.400 -0.453 0.000 2.535 83 K HA 0.495 4.815 4.320 -0.000 0.000 0.253 83 K C -0.789 175.492 176.600 -0.531 0.000 0.953 83 K CA -0.386 55.469 56.287 -0.721 0.000 0.863 83 K CB 1.316 33.390 32.500 -0.710 0.000 1.111 83 K HN 0.653 nan 8.250 nan 0.000 0.431 84 G N 0.565 109.048 108.800 -0.528 0.000 2.938 84 G HA2 0.161 4.121 3.960 -0.000 0.000 0.258 84 G HA3 0.161 4.121 3.960 -0.000 0.000 0.258 84 G C 0.719 175.463 174.900 -0.260 0.000 1.356 84 G CA -0.317 44.631 45.100 -0.253 0.000 1.052 84 G HN 0.591 nan 8.290 nan 0.000 0.550 85 S N -1.130 114.479 115.700 -0.150 0.000 2.402 85 S HA -0.097 4.373 4.470 -0.000 0.000 0.229 85 S C 1.760 176.245 174.600 -0.192 0.000 1.021 85 S CA 1.900 60.010 58.200 -0.150 0.000 0.974 85 S CB -0.055 63.090 63.200 -0.092 0.000 0.800 85 S HN 0.515 nan 8.310 nan 0.000 0.484 86 E N 0.710 120.761 120.200 -0.249 0.000 2.057 86 E HA 0.249 4.599 4.350 -0.000 0.000 0.191 86 E C -0.104 176.236 176.600 -0.433 0.000 0.959 86 E CA 0.707 56.817 56.400 -0.484 0.000 0.828 86 E CB 0.269 29.470 29.700 -0.832 0.000 0.800 86 E HN 0.762 nan 8.360 nan 0.000 0.460 87 Y N -3.629 116.648 120.300 -0.039 0.000 2.779 87 Y HA 0.400 4.950 4.550 -0.000 0.000 0.340 87 Y C -1.095 174.631 175.900 -0.289 0.000 1.252 87 Y CA -2.382 55.637 58.100 -0.135 0.000 1.072 87 Y CB -0.233 38.436 38.460 0.348 0.000 1.343 87 Y HN -0.226 nan 8.280 nan 0.000 0.450 88 F N 1.977 121.953 119.950 0.044 0.000 2.518 88 F HA 0.474 5.001 4.527 -0.000 0.000 0.359 88 F C 0.295 176.224 175.800 0.215 0.000 1.118 88 F CA 0.670 58.627 58.000 -0.071 0.000 1.287 88 F CB 0.309 39.328 39.000 0.031 0.000 1.132 88 F HN 0.644 nan 8.300 nan 0.000 0.587 89 H N 0.514 119.931 119.070 0.579 0.000 3.042 89 H HA 0.422 4.977 4.556 -0.000 0.000 0.345 89 H C -1.398 174.264 175.328 0.555 0.000 1.052 89 H CA -1.197 55.154 56.048 0.507 0.000 1.311 89 H CB 0.007 30.004 29.762 0.391 0.000 1.810 89 H HN 0.559 nan 8.280 nan 0.000 0.505 90 L N 3.527 125.081 121.223 0.551 0.000 2.369 90 L HA 0.174 4.514 4.340 -0.000 0.000 0.279 90 L C -0.228 176.826 176.870 0.306 0.000 1.108 90 L CA -0.223 54.847 54.840 0.383 0.000 0.852 90 L CB -0.030 42.062 42.059 0.055 0.000 1.169 90 L HN 0.686 nan 8.230 nan 0.000 0.452 91 H N 1.814 121.021 119.070 0.229 0.000 2.782 91 H HA 0.249 4.805 4.556 -0.000 0.000 0.285 91 H C -0.304 175.070 175.328 0.077 0.000 1.093 91 H CA -0.024 56.115 56.048 0.153 0.000 1.410 91 H CB 0.707 30.599 29.762 0.217 0.000 1.439 91 H HN 0.428 nan 8.280 nan 0.000 0.469 92 T N 5.296 119.855 114.554 0.008 0.000 2.797 92 T HA 0.440 4.790 4.350 -0.000 0.000 0.279 92 T C -0.047 174.657 174.700 0.007 0.000 0.991 92 T CA -0.778 61.272 62.100 -0.083 0.000 0.979 92 T CB 0.870 69.471 68.868 -0.445 0.000 0.943 92 T HN 0.346 nan 8.240 nan 0.000 0.444 93 L N 4.001 125.281 121.223 0.095 0.000 2.345 93 L HA 0.571 4.911 4.340 -0.000 0.000 0.274 93 L C -0.218 176.761 176.870 0.182 0.000 0.999 93 L CA -1.009 53.898 54.840 0.112 0.000 0.849 93 L CB 1.307 43.385 42.059 0.032 0.000 1.220 93 L HN 0.479 nan 8.230 nan 0.000 0.422 94 V N 0.170 120.181 119.914 0.162 0.000 2.769 94 V HA 0.551 4.671 4.120 -0.000 0.000 0.312 94 V C -0.091 176.205 176.094 0.336 0.000 1.058 94 V CA -0.916 61.459 62.300 0.126 0.000 0.952 94 V CB 1.769 33.180 31.823 -0.687 0.000 1.019 94 V HN 0.798 nan 8.190 nan 0.000 0.445 95 E N 0.884 121.256 120.200 0.286 0.000 2.289 95 E HA 0.217 4.567 4.350 -0.000 0.000 0.278 95 E C 1.035 177.650 176.600 0.025 0.000 1.032 95 E CA 0.155 56.462 56.400 -0.155 0.000 0.854 95 E CB 1.495 31.042 29.700 -0.254 0.000 1.046 95 E HN 0.915 nan 8.360 nan 0.000 0.409 96 T N 0.959 115.355 114.554 -0.263 0.000 2.778 96 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 96 T C 0.839 175.592 174.700 0.088 0.000 1.050 96 T CA 0.841 62.803 62.100 -0.229 0.000 1.137 96 T CB -0.564 67.942 68.868 -0.603 0.000 0.860 96 T HN 0.385 nan 8.240 nan 0.000 0.468 97 S N 1.828 117.541 115.700 0.021 0.000 3.448 97 S HA 0.349 4.819 4.470 -0.000 0.000 0.408 97 S C 1.526 176.200 174.600 0.124 0.000 1.128 97 S CA 0.452 58.687 58.200 0.058 0.000 1.339 97 S CB -0.848 62.374 63.200 0.037 0.000 0.915 97 S HN 1.168 nan 8.310 nan 0.000 0.546 98 G N 2.519 111.377 108.800 0.098 0.000 2.211 98 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.201 98 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.201 98 G C -0.117 174.828 174.900 0.075 0.000 0.997 98 G CA -0.439 44.703 45.100 0.070 0.000 0.652 98 G HN 0.598 nan 8.290 nan 0.000 0.500 99 I N 2.675 123.347 120.570 0.169 0.000 2.476 99 I HA 0.370 4.540 4.170 -0.000 0.000 0.281 99 I C 0.554 176.826 176.117 0.258 0.000 1.040 99 I CA -0.833 60.582 61.300 0.192 0.000 1.094 99 I CB 1.129 39.254 38.000 0.208 0.000 1.219 99 I HN 0.320 nan 8.210 nan 0.000 0.450 100 S N 2.940 118.707 115.700 0.111 0.000 2.531 100 S HA 0.099 4.569 4.470 -0.000 0.000 0.279 100 S C 1.328 175.949 174.600 0.034 0.000 1.305 100 S CA -0.284 57.970 58.200 0.089 0.000 1.058 100 S CB 1.628 64.836 63.200 0.014 0.000 0.899 100 S HN 0.643 nan 8.310 nan 0.000 0.493 101 S N 2.278 118.036 115.700 0.097 0.000 2.423 101 S HA -0.207 4.263 4.470 -0.000 0.000 0.238 101 S C 1.654 176.193 174.600 -0.101 0.000 1.028 101 S CA 1.691 59.879 58.200 -0.021 0.000 1.000 101 S CB -0.601 62.649 63.200 0.084 0.000 0.797 101 S HN 0.782 nan 8.310 nan 0.000 0.487 102 M N 1.361 120.912 119.600 -0.081 0.000 2.374 102 M HA 0.069 4.549 4.480 -0.000 0.000 0.264 102 M C 1.299 177.490 176.300 -0.183 0.000 1.067 102 M CA 1.284 56.518 55.300 -0.110 0.000 1.103 102 M CB -0.102 32.448 32.600 -0.085 0.000 1.402 102 M HN 0.254 nan 8.290 nan 0.000 0.444 103 V N -3.549 116.218 119.914 -0.244 0.000 3.330 103 V HA 0.218 4.338 4.120 -0.000 0.000 0.309 103 V C 1.514 177.283 176.094 -0.541 0.000 1.481 103 V CA -0.148 61.895 62.300 -0.428 0.000 1.068 103 V CB -0.842 30.651 31.823 -0.549 0.000 0.935 103 V HN 0.331 nan 8.190 nan 0.000 0.453 104 L N 3.447 124.465 121.223 -0.342 0.000 1.933 104 L HA 0.084 4.424 4.340 -0.000 0.000 0.220 104 L C 2.501 179.235 176.870 -0.227 0.000 1.078 104 L CA 2.996 57.677 54.840 -0.265 0.000 0.773 104 L CB -1.429 40.400 42.059 -0.383 0.000 0.890 104 L HN 0.348 nan 8.230 nan 0.000 0.434 105 G N -0.490 108.190 108.800 -0.200 0.000 2.532 105 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.222 105 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.222 105 G C 1.485 176.283 174.900 -0.170 0.000 1.102 105 G CA 1.008 46.022 45.100 -0.144 0.000 0.742 105 G HN 0.564 nan 8.290 nan 0.000 0.577 106 R N -0.966 119.353 120.500 -0.303 0.000 2.193 106 R HA 0.068 4.408 4.340 -0.000 0.000 0.213 106 R C 1.858 177.999 176.300 -0.265 0.000 1.055 106 R CA 0.653 56.563 56.100 -0.315 0.000 0.995 106 R CB -0.340 29.687 30.300 -0.454 0.000 0.893 106 R HN 0.570 nan 8.270 nan 0.000 0.459 107 Y N 0.182 120.295 120.300 -0.313 0.000 2.343 107 Y HA -0.039 4.511 4.550 -0.000 0.000 0.294 107 Y C 2.502 178.329 175.900 -0.121 0.000 1.122 107 Y CA -0.053 57.778 58.100 -0.449 0.000 1.173 107 Y CB 0.216 38.191 38.460 -0.809 0.000 1.077 107 Y HN -0.245 nan 8.280 nan 0.000 0.542 108 V N 0.253 120.235 119.914 0.113 0.000 2.469 108 V HA -0.307 3.813 4.120 -0.000 0.000 0.251 108 V C 2.223 178.352 176.094 0.058 0.000 1.064 108 V CA 2.316 64.689 62.300 0.122 0.000 1.066 108 V CB -0.733 31.155 31.823 0.110 0.000 0.667 108 V HN 0.499 nan 8.190 nan 0.000 0.461 109 S N -1.154 114.559 115.700 0.020 0.000 2.515 109 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 109 S C 1.720 176.343 174.600 0.039 0.000 0.987 109 S CA 0.634 58.838 58.200 0.006 0.000 0.936 109 S CB -0.136 63.053 63.200 -0.018 0.000 0.766 109 S HN 0.621 nan 8.310 nan 0.000 0.528 110 Q N 0.781 120.628 119.800 0.078 0.000 2.165 110 Q HA 0.275 4.615 4.340 -0.000 0.000 0.197 110 Q C 2.207 178.274 176.000 0.111 0.000 0.952 110 Q CA 0.730 56.603 55.803 0.118 0.000 0.848 110 Q CB -0.242 28.625 28.738 0.215 0.000 0.931 110 Q HN 0.586 nan 8.270 nan 0.000 0.470 111 I N 0.690 121.327 120.570 0.113 0.000 2.233 111 I HA -0.232 3.938 4.170 -0.000 0.000 0.243 111 I C 2.753 178.899 176.117 0.049 0.000 1.093 111 I CA 0.863 62.190 61.300 0.044 0.000 1.380 111 I CB -0.325 37.656 38.000 -0.031 0.000 1.067 111 I HN 0.129 nan 8.210 nan 0.000 0.413 112 R N 1.574 122.089 120.500 0.025 0.000 2.112 112 R HA -0.259 4.080 4.340 -0.000 0.000 0.242 112 R C 2.342 178.704 176.300 0.105 0.000 1.137 112 R CA 2.102 58.186 56.100 -0.027 0.000 0.944 112 R CB -0.419 29.800 30.300 -0.136 0.000 0.857 112 R HN 0.375 nan 8.270 nan 0.000 0.435 113 A N 0.415 123.290 122.820 0.092 0.000 1.986 113 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 113 A C 2.054 179.694 177.584 0.093 0.000 1.171 113 A CA 1.807 53.908 52.037 0.107 0.000 0.640 113 A CB -0.513 18.531 19.000 0.074 0.000 0.811 113 A HN 0.496 nan 8.150 nan 0.000 0.451 114 Q N -0.276 119.565 119.800 0.068 0.000 2.083 114 Q HA 0.031 4.371 4.340 -0.000 0.000 0.198 114 Q C 1.902 177.921 176.000 0.031 0.000 0.969 114 Q CA 1.264 57.090 55.803 0.039 0.000 0.838 114 Q CB -0.406 28.342 28.738 0.017 0.000 0.900 114 Q HN 0.661 nan 8.270 nan 0.000 0.436 115 L N -0.730 120.530 121.223 0.062 0.000 1.970 115 L HA -0.235 4.104 4.340 -0.000 0.000 0.212 115 L C 2.254 179.094 176.870 -0.049 0.000 1.071 115 L CA 1.412 56.263 54.840 0.017 0.000 0.751 115 L CB -0.873 41.282 42.059 0.159 0.000 0.889 115 L HN 0.134 nan 8.230 nan 0.000 0.432 116 V N 0.083 120.082 119.914 0.142 0.000 2.231 116 V HA -0.397 3.723 4.120 -0.000 0.000 0.250 116 V C 2.557 178.671 176.094 0.033 0.000 1.058 116 V CA 2.349 64.734 62.300 0.140 0.000 1.022 116 V CB -0.670 31.292 31.823 0.232 0.000 0.640 116 V HN 0.459 nan 8.190 nan 0.000 0.445 117 K N -0.614 119.801 120.400 0.026 0.000 2.097 117 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 117 K C 1.908 178.479 176.600 -0.048 0.000 1.049 117 K CA 1.706 57.990 56.287 -0.004 0.000 0.933 117 K CB -0.064 32.438 32.500 0.004 0.000 0.717 117 K HN 0.371 nan 8.250 nan 0.000 0.442 118 V N -0.133 119.737 119.914 -0.074 0.000 2.326 118 V HA -0.157 3.963 4.120 -0.000 0.000 0.237 118 V C 2.231 178.215 176.094 -0.183 0.000 1.044 118 V CA 1.172 63.403 62.300 -0.116 0.000 1.035 118 V CB -0.179 31.586 31.823 -0.096 0.000 0.675 118 V HN 0.069 nan 8.190 nan 0.000 0.470 119 V N -0.368 119.396 119.914 -0.249 0.000 2.261 119 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 119 V C 1.847 177.806 176.094 -0.226 0.000 1.047 119 V CA 2.138 64.238 62.300 -0.333 0.000 1.015 119 V CB -0.707 30.767 31.823 -0.582 0.000 0.642 119 V HN 0.524 nan 8.190 nan 0.000 0.446 120 F N -0.394 119.482 119.950 -0.123 0.000 2.660 120 F HA 0.320 4.847 4.527 -0.000 0.000 0.297 120 F C 0.819 176.466 175.800 -0.254 0.000 1.132 120 F CA -0.481 57.338 58.000 -0.302 0.000 1.372 120 F CB -0.473 38.345 39.000 -0.303 0.000 1.003 120 F HN 0.166 nan 8.300 nan 0.000 0.524 121 Q N 0.827 120.604 119.800 -0.037 0.000 2.437 121 Q HA -0.236 4.104 4.340 -0.000 0.000 0.354 121 Q C 1.213 177.201 176.000 -0.021 0.000 1.402 121 Q CA 0.535 56.312 55.803 -0.043 0.000 1.020 121 Q CB -1.675 27.031 28.738 -0.053 0.000 1.220 121 Q HN 0.796 nan 8.270 nan 0.000 0.368 122 G N 0.196 108.997 108.800 0.003 0.000 2.296 122 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.282 122 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.282 122 G C 0.094 175.000 174.900 0.011 0.000 1.014 122 G CA 0.426 45.535 45.100 0.015 0.000 0.812 122 G HN 0.507 nan 8.290 nan 0.000 0.508 123 I N 0.125 120.700 120.570 0.008 0.000 2.355 123 I HA 0.342 4.512 4.170 -0.000 0.000 0.288 123 I C 0.317 176.404 176.117 -0.049 0.000 0.999 123 I CA -1.707 59.566 61.300 -0.044 0.000 1.163 123 I CB 1.488 39.415 38.000 -0.121 0.000 1.316 123 I HN 0.114 nan 8.210 nan 0.000 0.454 124 E N 8.767 128.938 120.200 -0.049 0.000 2.159 124 E HA 0.239 4.589 4.350 -0.000 0.000 0.272 124 E C -2.353 174.115 176.600 -0.219 0.000 1.138 124 E CA -1.576 54.787 56.400 -0.061 0.000 0.915 124 E CB 0.478 30.184 29.700 0.010 0.000 1.028 124 E HN 0.244 nan 8.360 nan 0.000 0.423 125 P HA -0.048 nan 4.420 nan 0.000 0.263 125 P C -0.598 176.461 177.300 -0.402 0.000 1.195 125 P CA 0.103 62.844 63.100 -0.599 0.000 0.762 125 P CB 0.537 31.597 31.700 -1.067 0.000 0.799 126 Q N 2.841 122.467 119.800 -0.290 0.000 2.800 126 Q HA 0.125 4.465 4.340 -0.000 0.000 0.261 126 Q C -0.190 175.683 176.000 -0.212 0.000 1.093 126 Q CA 0.409 56.089 55.803 -0.205 0.000 0.943 126 Q CB -0.770 27.859 28.738 -0.181 0.000 1.591 126 Q HN 0.409 nan 8.270 nan 0.000 0.429 127 I N 0.068 120.530 120.570 -0.181 0.000 2.509 127 I HA 0.153 4.323 4.170 -0.000 0.000 0.293 127 I C 0.178 176.353 176.117 0.095 0.000 1.020 127 I CA -0.926 60.328 61.300 -0.077 0.000 1.088 127 I CB 1.519 39.452 38.000 -0.113 0.000 1.267 127 I HN -0.092 nan 8.210 nan 0.000 0.430 128 N N 5.670 124.450 118.700 0.134 0.000 2.431 128 N HA 0.102 4.842 4.740 -0.000 0.000 0.265 128 N C -0.889 174.750 175.510 0.214 0.000 1.184 128 N CA 0.460 53.612 53.050 0.170 0.000 0.943 128 N CB -0.041 38.538 38.487 0.153 0.000 1.080 128 N HN 0.532 nan 8.380 nan 0.000 0.477 129 D N 2.087 122.618 120.400 0.219 0.000 2.812 129 D HA -0.197 4.443 4.640 -0.000 0.000 0.237 129 D C 0.533 176.953 176.300 0.201 0.000 1.162 129 D CA 0.210 54.308 54.000 0.163 0.000 0.740 129 D CB -0.949 39.918 40.800 0.111 0.000 1.000 129 D HN 0.737 nan 8.370 nan 0.000 0.416 130 W N -0.625 120.703 121.300 0.046 0.000 3.077 130 W HA 0.285 4.945 4.660 -0.000 0.000 0.245 130 W C -0.336 176.226 176.519 0.073 0.000 1.316 130 W CA 0.013 57.384 57.345 0.044 0.000 1.537 130 W CB -0.071 29.421 29.460 0.054 0.000 1.131 130 W HN 0.044 nan 8.180 nan 0.000 0.695 131 V N 1.941 121.643 119.914 -0.353 0.000 2.658 131 V HA 0.527 4.647 4.120 -0.000 0.000 0.259 131 V C -0.059 175.917 176.094 -0.197 0.000 0.933 131 V CA -0.816 61.250 62.300 -0.389 0.000 0.871 131 V CB 0.061 31.451 31.823 -0.721 0.000 1.062 131 V HN 0.112 nan 8.190 nan 0.000 0.479 132 A N 4.597 127.357 122.820 -0.100 0.000 2.318 132 A HA 0.883 5.203 4.320 -0.000 0.000 0.324 132 A C -0.370 177.179 177.584 -0.058 0.000 1.170 132 A CA -0.565 51.434 52.037 -0.063 0.000 0.810 132 A CB 0.857 19.840 19.000 -0.028 0.000 1.198 132 A HN 0.658 nan 8.150 nan 0.000 0.484 133 I N 2.211 122.754 120.570 -0.044 0.000 2.416 133 I HA 0.107 4.277 4.170 -0.000 0.000 0.288 133 I C 0.343 176.434 176.117 -0.043 0.000 1.051 133 I CA -0.028 61.250 61.300 -0.036 0.000 1.375 133 I CB 1.178 39.154 38.000 -0.040 0.000 1.407 133 I HN 0.580 nan 8.210 nan 0.000 0.516 134 T N 7.005 121.532 114.554 -0.045 0.000 2.769 134 T HA 0.126 4.476 4.350 -0.000 0.000 0.293 134 T C 0.281 174.961 174.700 -0.033 0.000 0.931 134 T CA -0.455 61.614 62.100 -0.052 0.000 1.139 134 T CB 0.092 68.912 68.868 -0.080 0.000 0.881 134 T HN 0.341 nan 8.240 nan 0.000 0.532 135 K N 2.498 122.879 120.400 -0.031 0.000 2.168 135 K HA 0.398 4.718 4.320 -0.000 0.000 0.239 135 K C 1.279 177.867 176.600 -0.019 0.000 0.999 135 K CA -0.887 55.388 56.287 -0.021 0.000 0.900 135 K CB 1.184 33.672 32.500 -0.020 0.000 1.111 135 K HN 0.184 nan 8.250 nan 0.000 0.452 136 V N 0.353 120.261 119.914 -0.009 0.000 2.667 136 V HA -0.190 3.930 4.120 -0.000 0.000 0.252 136 V C 0.661 176.752 176.094 -0.005 0.000 1.065 136 V CA 1.554 63.850 62.300 -0.007 0.000 1.083 136 V CB -0.767 31.057 31.823 0.003 0.000 0.692 136 V HN 0.899 nan 8.190 nan 0.000 0.468 137 K N -1.468 118.930 120.400 -0.005 0.000 2.809 137 K HA 0.362 4.682 4.320 -0.000 0.000 0.293 137 K C -0.999 175.599 176.600 -0.003 0.000 1.061 137 K CA -1.026 55.260 56.287 -0.001 0.000 0.837 137 K CB 0.753 33.255 32.500 0.003 0.000 1.524 137 K HN -0.226 nan 8.250 nan 0.000 0.370 138 K N 0.624 121.025 120.400 0.000 0.000 2.382 138 K HA 0.317 4.637 4.320 -0.000 0.000 0.286 138 K C 0.821 177.420 176.600 -0.002 0.000 1.062 138 K CA 1.630 57.916 56.287 -0.001 0.000 1.000 138 K CB -0.277 32.225 32.500 0.004 0.000 0.954 138 K HN 0.939 nan 8.250 nan 0.000 0.470 139 G N 2.343 111.139 108.800 -0.007 0.000 2.176 139 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.232 139 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.232 139 G C 0.490 175.385 174.900 -0.009 0.000 0.986 139 G CA -0.124 44.971 45.100 -0.008 0.000 0.643 139 G HN 0.960 nan 8.290 nan 0.000 0.522 140 G N -0.177 108.618 108.800 -0.008 0.000 2.557 140 G HA2 0.804 4.764 3.960 -0.000 0.000 0.292 140 G HA3 0.804 4.764 3.960 -0.000 0.000 0.292 140 G C 0.421 175.316 174.900 -0.009 0.000 1.237 140 G CA 0.436 45.533 45.100 -0.005 0.000 0.978 140 G HN 1.448 nan 8.290 nan 0.000 0.498 141 A N -0.375 122.443 122.820 -0.003 0.000 2.248 141 A HA 0.565 4.885 4.320 -0.000 0.000 0.316 141 A C 0.412 177.998 177.584 0.003 0.000 1.101 141 A CA -0.807 51.227 52.037 -0.005 0.000 0.875 141 A CB 0.416 19.418 19.000 0.004 0.000 1.207 141 A HN 0.589 nan 8.150 nan 0.000 0.504 142 N N 1.161 119.860 118.700 -0.002 0.000 2.374 142 N HA -0.063 4.677 4.740 -0.000 0.000 0.269 142 N C 1.004 176.568 175.510 0.091 0.000 1.310 142 N CA 0.363 53.424 53.050 0.017 0.000 0.877 142 N CB 0.771 39.221 38.487 -0.062 0.000 1.096 142 N HN 0.765 nan 8.380 nan 0.000 0.484 143 K N 2.393 122.830 120.400 0.061 0.000 2.001 143 K HA -0.214 4.106 4.320 -0.000 0.000 0.223 143 K C -0.017 176.618 176.600 0.058 0.000 1.055 143 K CA 1.469 57.777 56.287 0.036 0.000 0.965 143 K CB -0.139 32.344 32.500 -0.028 0.000 0.730 143 K HN 0.378 nan 8.250 nan 0.000 0.449 144 V N 0.444 120.418 119.914 0.101 0.000 3.683 144 V HA -0.160 3.960 4.120 -0.000 0.000 0.493 144 V C -0.592 175.491 176.094 -0.017 0.000 0.682 144 V CA 0.583 62.910 62.300 0.044 0.000 2.008 144 V CB -0.674 31.165 31.823 0.026 0.000 2.427 144 V HN 0.263 nan 8.190 nan 0.000 0.505 145 V N 4.129 124.024 119.914 -0.032 0.000 3.103 145 V HA 0.970 5.090 4.120 -0.000 0.000 0.318 145 V C 0.084 176.262 176.094 0.140 0.000 1.114 145 V CA -0.100 62.198 62.300 -0.004 0.000 1.020 145 V CB 2.062 33.781 31.823 -0.173 0.000 1.085 145 V HN 1.074 nan 8.190 nan 0.000 0.446 146 D N 0.031 120.540 120.400 0.181 0.000 2.385 146 D HA 0.303 4.943 4.640 -0.000 0.000 0.254 146 D C 0.994 177.478 176.300 0.306 0.000 1.053 146 D CA -0.004 54.151 54.000 0.258 0.000 0.992 146 D CB 1.770 42.672 40.800 0.169 0.000 1.145 146 D HN 0.457 nan 8.370 nan 0.000 0.523 147 S N 0.337 116.252 115.700 0.358 0.000 2.399 147 S HA -0.216 4.254 4.470 -0.000 0.000 0.235 147 S C 1.993 176.596 174.600 0.005 0.000 1.063 147 S CA 1.746 60.041 58.200 0.158 0.000 1.070 147 S CB -0.947 62.389 63.200 0.226 0.000 0.904 147 S HN 0.805 nan 8.310 nan 0.000 0.456 148 G N -0.082 108.782 108.800 0.108 0.000 2.485 148 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.221 148 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.221 148 G C 1.123 175.940 174.900 -0.139 0.000 1.115 148 G CA 1.063 46.186 45.100 0.040 0.000 0.751 148 G HN 0.603 nan 8.290 nan 0.000 0.567 149 Y N 1.259 121.495 120.300 -0.107 0.000 2.224 149 Y HA -0.095 4.455 4.550 -0.000 0.000 0.289 149 Y C 2.517 178.298 175.900 -0.199 0.000 1.146 149 Y CA 1.064 59.129 58.100 -0.058 0.000 1.182 149 Y CB -0.130 38.313 38.460 -0.029 0.000 0.983 149 Y HN 0.233 nan 8.280 nan 0.000 0.524 150 I N 1.320 121.615 120.570 -0.457 0.000 2.099 150 I HA -0.259 3.911 4.170 -0.000 0.000 0.239 150 I C -0.369 175.357 176.117 -0.652 0.000 1.066 150 I CA 1.722 62.558 61.300 -0.772 0.000 1.324 150 I CB -1.766 35.397 38.000 -1.395 0.000 1.037 150 I HN 0.175 nan 8.210 nan 0.000 0.401 151 P HA -0.076 nan 4.420 nan 0.000 0.225 151 P C 1.237 178.171 177.300 -0.609 0.000 1.156 151 P CA 1.566 64.387 63.100 -0.464 0.000 0.787 151 P CB 0.100 31.596 31.700 -0.340 0.000 0.802 152 A N -1.143 121.178 122.820 -0.830 0.000 1.929 152 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 152 A C 1.590 178.803 177.584 -0.619 0.000 1.176 152 A CA 1.244 52.873 52.037 -0.680 0.000 0.628 152 A CB -1.089 17.632 19.000 -0.466 0.000 0.816 152 A HN 0.161 nan 8.150 nan 0.000 0.444 153 Y N -2.044 117.963 120.300 -0.488 0.000 2.494 153 Y HA 0.330 4.880 4.550 -0.000 0.000 0.271 153 Y C 1.842 177.533 175.900 -0.349 0.000 1.113 153 Y CA -0.154 57.708 58.100 -0.397 0.000 1.240 153 Y CB 0.214 38.375 38.460 -0.498 0.000 1.268 153 Y HN 0.066 nan 8.280 nan 0.000 0.510 154 L N -0.591 120.471 121.223 -0.268 0.000 2.102 154 L HA -0.067 4.273 4.340 -0.000 0.000 0.202 154 L C 1.966 178.794 176.870 -0.070 0.000 1.076 154 L CA 0.958 55.717 54.840 -0.134 0.000 0.761 154 L CB -0.539 41.487 42.059 -0.054 0.000 0.921 154 L HN 0.185 nan 8.230 nan 0.000 0.444 155 L N 0.029 121.176 121.223 -0.127 0.000 2.046 155 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 155 L C -0.197 176.640 176.870 -0.056 0.000 1.077 155 L CA 1.350 56.155 54.840 -0.060 0.000 0.747 155 L CB -1.692 40.322 42.059 -0.075 0.000 0.896 155 L HN 0.195 nan 8.230 nan 0.000 0.432 156 P HA -0.148 nan 4.420 nan 0.000 0.220 156 P C -0.045 177.223 177.300 -0.054 0.000 1.144 156 P CA 1.051 64.110 63.100 -0.068 0.000 0.800 156 P CB -0.048 31.598 31.700 -0.091 0.000 0.772 157 K N 0.635 121.004 120.400 -0.052 0.000 2.448 157 K HA 0.173 4.493 4.320 -0.000 0.000 0.278 157 K C 0.222 176.793 176.600 -0.048 0.000 1.009 157 K CA 0.060 56.319 56.287 -0.047 0.000 0.995 157 K CB 0.182 32.653 32.500 -0.048 0.000 0.917 157 K HN -0.027 nan 8.250 nan 0.000 0.481 158 V N -0.470 119.414 119.914 -0.050 0.000 2.876 158 V HA 0.349 4.469 4.120 -0.000 0.000 0.312 158 V C -0.007 176.052 176.094 -0.058 0.000 1.085 158 V CA -1.279 60.989 62.300 -0.053 0.000 0.945 158 V CB 1.696 33.491 31.823 -0.046 0.000 1.017 158 V HN 0.699 nan 8.190 nan 0.000 0.428 159 Q N 3.546 123.310 119.800 -0.061 0.000 2.394 159 Q HA 0.122 4.462 4.340 -0.000 0.000 0.303 159 Q C -1.315 174.649 176.000 -0.060 0.000 1.117 159 Q CA -0.106 55.660 55.803 -0.062 0.000 0.966 159 Q CB 0.621 29.327 28.738 -0.054 0.000 1.275 159 Q HN 0.767 nan 8.270 nan 0.000 0.429 160 P HA -0.150 nan 4.420 nan 0.000 0.231 160 P C 0.746 177.980 177.300 -0.110 0.000 1.168 160 P CA 0.959 64.011 63.100 -0.080 0.000 0.779 160 P CB 0.246 31.897 31.700 -0.081 0.000 0.844 161 E N -0.066 120.068 120.200 -0.108 0.000 2.070 161 E HA -0.175 4.175 4.350 -0.000 0.000 0.197 161 E C 0.677 177.204 176.600 -0.122 0.000 1.004 161 E CA 0.552 56.877 56.400 -0.125 0.000 0.805 161 E CB -0.329 29.319 29.700 -0.087 0.000 0.744 161 E HN 0.110 nan 8.360 nan 0.000 0.451 162 L N 0.905 122.074 121.223 -0.090 0.000 2.380 162 L HA 0.054 4.394 4.340 -0.000 0.000 0.273 162 L C 0.421 177.243 176.870 -0.079 0.000 1.138 162 L CA 0.336 55.130 54.840 -0.075 0.000 0.832 162 L CB 1.504 43.524 42.059 -0.066 0.000 1.124 162 L HN 0.066 nan 8.230 nan 0.000 0.454 163 Q N 4.265 124.029 119.800 -0.060 0.000 2.586 163 Q HA 0.209 4.549 4.340 -0.000 0.000 0.243 163 Q C -0.441 175.645 176.000 0.143 0.000 0.846 163 Q CA 0.554 56.342 55.803 -0.025 0.000 0.959 163 Q CB 1.125 29.734 28.738 -0.215 0.000 1.227 163 Q HN 0.771 nan 8.270 nan 0.000 0.611 164 W N -1.115 120.080 121.300 -0.175 0.000 2.926 164 W HA 0.566 5.226 4.660 -0.000 0.000 0.361 164 W C -1.796 174.463 176.519 -0.433 0.000 1.195 164 W CA -0.260 56.850 57.345 -0.391 0.000 1.177 164 W CB 1.361 30.436 29.460 -0.642 0.000 1.453 164 W HN -0.107 nan 8.180 nan 0.000 0.571 165 A N 1.472 123.881 122.820 -0.685 0.000 2.612 165 A HA 0.850 5.170 4.320 -0.000 0.000 0.293 165 A C -2.033 175.244 177.584 -0.511 0.000 1.075 165 A CA -0.632 51.129 52.037 -0.460 0.000 0.680 165 A CB 1.631 20.403 19.000 -0.379 0.000 1.279 165 A HN 0.552 nan 8.150 nan 0.000 0.411 166 W N -0.798 120.425 121.300 -0.129 0.000 3.038 166 W HA 0.762 5.422 4.660 -0.000 0.000 0.347 166 W C -0.430 176.053 176.519 -0.060 0.000 1.219 166 W CA 0.041 57.427 57.345 0.069 0.000 1.142 166 W CB 1.952 31.573 29.460 0.269 0.000 1.484 166 W HN 1.167 nan 8.180 nan 0.000 0.586 167 T N 1.171 115.901 114.554 0.294 0.000 3.619 167 T HA -0.064 4.286 4.350 -0.000 0.000 0.445 167 T C -0.336 174.246 174.700 -0.196 0.000 1.406 167 T CA -0.473 61.587 62.100 -0.066 0.000 1.078 167 T CB -0.409 68.597 68.868 0.229 0.000 1.447 167 T HN 0.506 nan 8.240 nan 0.000 0.441 168 N N 4.297 122.630 118.700 -0.613 0.000 2.270 168 N HA 0.168 4.908 4.740 -0.000 0.000 0.198 168 N C 0.403 175.840 175.510 -0.120 0.000 1.117 168 N CA -0.278 52.597 53.050 -0.292 0.000 0.845 168 N CB 0.205 38.497 38.487 -0.325 0.000 0.980 168 N HN 0.595 nan 8.380 nan 0.000 0.486 169 L N 1.514 122.695 121.223 -0.071 0.000 2.282 169 L HA 0.148 4.488 4.340 -0.000 0.000 0.287 169 L C 0.291 177.235 176.870 0.123 0.000 1.075 169 L CA -0.269 54.611 54.840 0.068 0.000 0.839 169 L CB 0.564 42.692 42.059 0.115 0.000 1.219 169 L HN -0.037 nan 8.230 nan 0.000 0.434 170 D N 2.325 122.773 120.400 0.080 0.000 2.154 170 D HA -0.307 4.332 4.640 -0.000 0.000 0.190 170 D C 1.376 177.694 176.300 0.030 0.000 1.003 170 D CA 1.602 55.634 54.000 0.054 0.000 0.849 170 D CB 0.181 41.002 40.800 0.035 0.000 0.942 170 D HN 0.664 nan 8.370 nan 0.000 0.446 171 E N -0.554 119.650 120.200 0.007 0.000 2.284 171 E HA -0.214 4.136 4.350 -0.000 0.000 0.200 171 E C 0.600 176.948 176.600 -0.420 0.000 1.008 171 E CA 1.026 57.308 56.400 -0.197 0.000 0.829 171 E CB 0.044 29.604 29.700 -0.233 0.000 0.744 171 E HN 0.460 nan 8.360 nan 0.000 0.491 172 Y N -1.409 118.889 120.300 -0.002 0.000 2.675 172 Y HA 0.259 4.809 4.550 -0.000 0.000 0.248 172 Y C 1.293 177.235 175.900 0.071 0.000 1.161 172 Y CA -0.482 57.629 58.100 0.018 0.000 1.203 172 Y CB 0.518 38.972 38.460 -0.011 0.000 1.262 172 Y HN -0.164 nan 8.280 nan 0.000 0.544 173 K N 0.118 120.607 120.400 0.149 0.000 2.211 173 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 173 K C 1.209 177.843 176.600 0.056 0.000 1.047 173 K CA 1.071 57.420 56.287 0.104 0.000 0.935 173 K CB 0.071 32.610 32.500 0.066 0.000 0.728 173 K HN 0.257 nan 8.250 nan 0.000 0.452 174 L N -0.684 120.558 121.223 0.032 0.000 2.298 174 L HA 0.100 4.440 4.340 -0.000 0.000 0.209 174 L C 2.227 179.096 176.870 -0.002 0.000 1.084 174 L CA 0.952 55.790 54.840 -0.003 0.000 0.816 174 L CB -1.113 40.934 42.059 -0.021 0.000 0.967 174 L HN 0.036 nan 8.230 nan 0.000 0.460 175 A N 0.168 123.015 122.820 0.045 0.000 2.172 175 A HA 0.039 4.359 4.320 -0.000 0.000 0.216 175 A C 2.486 180.117 177.584 0.079 0.000 1.154 175 A CA 1.189 53.267 52.037 0.068 0.000 0.701 175 A CB -0.301 18.782 19.000 0.139 0.000 0.789 175 A HN 0.329 nan 8.150 nan 0.000 0.465 176 A N 0.224 123.090 122.820 0.076 0.000 1.842 176 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 176 A C 1.544 179.000 177.584 -0.213 0.000 1.206 176 A CA 1.616 53.635 52.037 -0.029 0.000 0.630 176 A CB -0.526 18.426 19.000 -0.080 0.000 0.839 176 A HN 0.529 nan 8.150 nan 0.000 0.447 177 L N -0.515 120.540 121.223 -0.280 0.000 3.062 177 L HA 0.287 4.627 4.340 -0.000 0.000 0.255 177 L C -0.062 176.662 176.870 -0.242 0.000 1.274 177 L CA -0.236 54.367 54.840 -0.397 0.000 1.047 177 L CB -0.083 41.609 42.059 -0.612 0.000 1.402 177 L HN 0.347 nan 8.230 nan 0.000 0.550 178 N N 0.757 119.368 118.700 -0.148 0.000 2.609 178 N HA 0.242 4.982 4.740 -0.000 0.000 0.268 178 N C 0.739 176.206 175.510 -0.072 0.000 1.106 178 N CA -0.243 52.746 53.050 -0.102 0.000 0.823 178 N CB 1.591 40.033 38.487 -0.076 0.000 1.263 178 N HN 0.176 nan 8.380 nan 0.000 0.533 179 L N 1.382 122.561 121.223 -0.074 0.000 2.197 179 L HA -0.209 4.131 4.340 -0.000 0.000 0.215 179 L C 2.123 178.968 176.870 -0.042 0.000 1.095 179 L CA 1.269 56.076 54.840 -0.056 0.000 0.764 179 L CB -0.034 41.991 42.059 -0.056 0.000 0.897 179 L HN 0.528 nan 8.230 nan 0.000 0.436 180 E N 0.518 120.693 120.200 -0.042 0.000 2.016 180 E HA -0.234 4.116 4.350 -0.000 0.000 0.190 180 E C 1.943 178.525 176.600 -0.031 0.000 0.985 180 E CA 1.332 57.712 56.400 -0.034 0.000 0.802 180 E CB -0.038 29.642 29.700 -0.033 0.000 0.762 180 E HN 0.322 nan 8.360 nan 0.000 0.448 181 E N 0.665 120.845 120.200 -0.033 0.000 2.049 181 E HA -0.234 4.115 4.350 -0.000 0.000 0.198 181 E C 2.113 178.699 176.600 -0.024 0.000 1.007 181 E CA 1.877 58.258 56.400 -0.032 0.000 0.809 181 E CB -0.142 29.538 29.700 -0.032 0.000 0.749 181 E HN 0.195 nan 8.360 nan 0.000 0.450 182 R N 0.181 120.672 120.500 -0.015 0.000 2.113 182 R HA -0.203 4.137 4.340 -0.000 0.000 0.231 182 R C 2.604 178.898 176.300 -0.010 0.000 1.129 182 R CA 1.926 58.025 56.100 -0.003 0.000 0.915 182 R CB -0.580 29.717 30.300 -0.005 0.000 0.837 182 R HN 0.161 nan 8.270 nan 0.000 0.430 183 K N 0.801 121.190 120.400 -0.018 0.000 2.163 183 K HA -0.289 4.031 4.320 -0.000 0.000 0.210 183 K C 2.215 178.809 176.600 -0.009 0.000 1.048 183 K CA 1.909 58.187 56.287 -0.016 0.000 0.928 183 K CB -0.113 32.375 32.500 -0.020 0.000 0.716 183 K HN 0.089 nan 8.250 nan 0.000 0.459 184 R N 0.471 120.963 120.500 -0.014 0.000 2.075 184 R HA -0.114 4.226 4.340 -0.000 0.000 0.230 184 R C 2.394 178.692 176.300 -0.003 0.000 1.140 184 R CA 1.770 57.862 56.100 -0.013 0.000 0.928 184 R CB -0.385 29.901 30.300 -0.025 0.000 0.834 184 R HN 0.203 nan 8.270 nan 0.000 0.429 185 L N 0.508 121.725 121.223 -0.011 0.000 2.042 185 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 185 L C 2.506 179.412 176.870 0.060 0.000 1.076 185 L CA 1.068 55.909 54.840 0.001 0.000 0.749 185 L CB -0.425 41.611 42.059 -0.038 0.000 0.893 185 L HN 0.138 nan 8.230 nan 0.000 0.432 186 V N -0.003 119.934 119.914 0.039 0.000 2.392 186 V HA -0.319 3.801 4.120 -0.000 0.000 0.249 186 V C 2.661 178.815 176.094 0.099 0.000 1.059 186 V CA 1.863 64.197 62.300 0.056 0.000 1.051 186 V CB -0.881 30.944 31.823 0.004 0.000 0.658 186 V HN 0.503 nan 8.190 nan 0.000 0.455 187 A N -0.814 122.038 122.820 0.054 0.000 1.855 187 A HA -0.242 4.078 4.320 -0.000 0.000 0.213 187 A C 2.243 179.853 177.584 0.044 0.000 1.195 187 A CA 1.688 53.746 52.037 0.036 0.000 0.610 187 A CB -0.602 18.404 19.000 0.010 0.000 0.837 187 A HN 0.542 nan 8.150 nan 0.000 0.444 188 Q N -1.357 118.470 119.800 0.046 0.000 2.062 188 Q HA -0.275 4.065 4.340 -0.000 0.000 0.209 188 Q C 1.871 177.910 176.000 0.065 0.000 0.996 188 Q CA 2.439 58.267 55.803 0.040 0.000 0.859 188 Q CB -0.387 28.374 28.738 0.037 0.000 0.920 188 Q HN 0.617 nan 8.270 nan 0.000 0.415 189 F N 0.935 120.872 119.950 -0.022 0.000 2.065 189 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 189 F C 1.778 177.565 175.800 -0.022 0.000 1.112 189 F CA 1.731 59.721 58.000 -0.015 0.000 1.212 189 F CB -0.379 38.613 39.000 -0.014 0.000 0.975 189 F HN 0.103 nan 8.300 nan 0.000 0.476 190 L N -0.273 120.909 121.223 -0.068 0.000 2.349 190 L HA -0.184 4.156 4.340 -0.000 0.000 0.220 190 L C 2.530 179.294 176.870 -0.177 0.000 1.130 190 L CA 0.790 55.529 54.840 -0.167 0.000 0.791 190 L CB -1.218 40.826 42.059 -0.025 0.000 0.918 190 L HN 0.319 nan 8.230 nan 0.000 0.444 191 A N 0.855 123.597 122.820 -0.130 0.000 1.844 191 A HA -0.107 4.213 4.320 -0.000 0.000 0.212 191 A C 1.501 179.010 177.584 -0.125 0.000 1.221 191 A CA 0.462 52.440 52.037 -0.099 0.000 0.607 191 A CB -0.437 18.530 19.000 -0.055 0.000 0.878 191 A HN 0.512 nan 8.150 nan 0.000 0.451 192 E N 1.262 121.383 120.200 -0.130 0.000 2.778 192 E HA 0.266 4.616 4.350 -0.000 0.000 0.318 192 E C -0.202 176.286 176.600 -0.186 0.000 1.309 192 E CA 0.407 56.735 56.400 -0.119 0.000 1.419 192 E CB -0.735 28.924 29.700 -0.069 0.000 1.150 192 E HN 0.426 nan 8.360 nan 0.000 0.492 193 S N 0.000 115.591 115.700 -0.182 0.000 2.498 193 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 193 S CA 0.000 58.087 58.200 -0.189 0.000 1.107 193 S CB 0.000 62.994 63.200 -0.344 0.000 0.593 193 S HN 0.000 nan 8.310 nan 0.000 0.517