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 2whf_1_A DATA FIRST_RESID 6 DATA SEQUENCE SHEFQLATAE TWPNPWPMYR ALRDHDPVHH VVPPQRPEYD YYVLSRHADV DATA SEQUENCE WSAARDHQTF SSAQGLTVNY GELEMIGLHD TPPMVMQDPP VHTEFRKLVS DATA SEQUENCE RGFTPRQVET VEPTVRKFVV ERLEKLRANG GGDIVTELFK PLPSMVVAHY DATA SEQUENCE LGVPEEDWTQ FDGWTQAIVA ANAVXXXXXG ALDAVGSMMA YFTGLIERRR DATA SEQUENCE TEPADDAISH LVAAGVGADG DTAGTLSILA FTFTMVTGGN DTVTGMLGGS DATA SEQUENCE MPLLHRRPDQ RRLLLDDPEG IPDAVEELLR LTSPVQGLAR TTTRDVTIGD DATA SEQUENCE TTIPAGRRVL LLYGSANRDE RQYGPDAAEL DVTRCPRNIL TFSHGAHHCL DATA SEQUENCE GAAAARMQCR VALTELLARC PDFEVAESRI VWSGGSYVRR PLSVPFRVT 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.547 174.600 -0.089 0.000 1.055 6 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 6 S CB 0.000 63.157 63.200 -0.071 0.000 0.593 7 H N 1.194 120.234 119.070 -0.051 0.000 2.586 7 H HA 0.238 4.794 4.556 -0.000 0.000 0.273 7 H C 0.187 175.503 175.328 -0.019 0.000 0.997 7 H CA -0.119 55.911 56.048 -0.030 0.000 1.177 7 H CB 0.603 30.371 29.762 0.009 0.000 1.471 7 H HN 0.575 nan 8.280 nan 0.000 0.538 8 E N 1.227 121.465 120.200 0.064 0.000 2.313 8 E HA 0.047 4.397 4.350 0.000 0.000 0.276 8 E C -0.672 175.935 176.600 0.012 0.000 1.031 8 E CA -0.613 55.815 56.400 0.048 0.000 0.857 8 E CB 0.295 30.014 29.700 0.031 0.000 1.040 8 E HN 0.055 nan 8.360 nan 0.000 0.408 9 F N 4.466 124.382 119.950 -0.057 0.000 2.608 9 F HA 0.068 4.595 4.527 -0.000 0.000 0.380 9 F C 0.072 175.859 175.800 -0.022 0.000 1.083 9 F CA 0.820 58.793 58.000 -0.044 0.000 1.266 9 F CB 0.219 39.194 39.000 -0.042 0.000 1.076 9 F HN 0.497 nan 8.300 nan 0.000 0.574 10 Q N 5.560 124.650 119.800 -1.184 0.000 2.426 10 Q HA 0.458 4.798 4.340 0.000 0.000 0.278 10 Q C -1.840 173.507 176.000 -1.088 0.000 1.007 10 Q CA -1.181 54.123 55.803 -0.833 0.000 0.850 10 Q CB 1.544 30.030 28.738 -0.420 0.000 1.427 10 Q HN 0.690 nan 8.270 nan 0.000 0.391 11 L N 1.960 122.808 121.223 -0.625 0.000 2.453 11 L HA 0.451 4.791 4.340 0.000 0.000 0.272 11 L C 0.602 177.123 176.870 -0.581 0.000 1.182 11 L CA -0.171 54.371 54.840 -0.496 0.000 0.858 11 L CB 0.675 42.587 42.059 -0.245 0.000 1.120 11 L HN 0.863 nan 8.230 nan 0.000 0.474 12 A N 2.685 125.037 122.820 -0.779 0.000 2.406 12 A HA 0.506 4.826 4.320 0.000 0.000 0.243 12 A C 0.344 177.422 177.584 -0.843 0.000 1.082 12 A CA 0.173 51.550 52.037 -1.100 0.000 0.786 12 A CB 0.235 17.864 19.000 -2.285 0.000 1.029 12 A HN 0.788 nan 8.150 nan 0.000 0.495 13 T N -2.977 111.124 114.554 -0.756 0.000 2.864 13 T HA 0.632 4.982 4.350 0.000 0.000 0.289 13 T C 1.031 175.560 174.700 -0.285 0.000 1.082 13 T CA -0.021 61.846 62.100 -0.389 0.000 1.009 13 T CB 1.164 69.893 68.868 -0.232 0.000 1.234 13 T HN 1.445 nan 8.240 nan 0.000 0.526 14 A N 0.136 122.972 122.820 0.026 0.000 1.986 14 A HA 0.086 4.407 4.320 0.000 0.000 0.220 14 A C 2.432 180.092 177.584 0.126 0.000 1.171 14 A CA 2.473 54.646 52.037 0.228 0.000 0.640 14 A CB -1.776 17.357 19.000 0.222 0.000 0.811 14 A HN 1.225 nan 8.150 nan 0.000 0.451 15 E N -0.849 119.345 120.200 -0.010 0.000 2.274 15 E HA -0.061 4.289 4.350 0.000 0.000 0.194 15 E C 1.835 178.357 176.600 -0.129 0.000 0.996 15 E CA 1.790 58.168 56.400 -0.036 0.000 0.840 15 E CB -1.160 28.507 29.700 -0.055 0.000 0.772 15 E HN 0.926 nan 8.360 nan 0.000 0.491 16 T N -5.082 109.313 114.554 -0.264 0.000 3.054 16 T HA 0.059 4.409 4.350 0.000 0.000 0.255 16 T C 1.539 175.951 174.700 -0.479 0.000 1.035 16 T CA 0.171 62.041 62.100 -0.383 0.000 0.941 16 T CB -0.624 67.969 68.868 -0.458 0.000 1.026 16 T HN 0.570 nan 8.240 nan 0.000 0.533 17 W N 2.157 123.185 121.300 -0.454 0.000 2.421 17 W HA 0.082 4.742 4.660 -0.000 0.000 0.270 17 W C -1.125 174.747 176.519 -1.078 0.000 1.233 17 W CA -0.189 56.707 57.345 -0.748 0.000 1.226 17 W CB -0.794 28.238 29.460 -0.714 0.000 1.121 17 W HN 0.345 nan 8.180 nan 0.000 0.579 18 P HA -0.166 nan 4.420 nan 0.000 0.217 18 P C 0.395 177.400 177.300 -0.491 0.000 1.150 18 P CA 1.781 64.589 63.100 -0.487 0.000 0.832 18 P CB 0.098 31.745 31.700 -0.088 0.000 0.787 19 N N -2.007 116.340 118.700 -0.587 0.000 2.687 19 N HA 0.159 4.899 4.740 0.000 0.000 0.275 19 N C -2.310 172.630 175.510 -0.950 0.000 1.789 19 N CA -1.679 50.917 53.050 -0.757 0.000 0.806 19 N CB 0.053 38.328 38.487 -0.355 0.000 1.256 19 N HN -0.143 nan 8.380 nan 0.000 0.500 20 P HA 0.054 nan 4.420 nan 0.000 0.237 20 P C 0.720 177.389 177.300 -1.051 0.000 1.178 20 P CA 0.483 62.880 63.100 -1.172 0.000 0.766 20 P CB -0.086 30.848 31.700 -1.277 0.000 0.876 21 W N 0.426 121.457 121.300 -0.449 0.000 2.388 21 W HA -0.007 4.653 4.660 0.000 0.000 0.294 21 W C -0.682 175.733 176.519 -0.173 0.000 1.212 21 W CA 0.203 57.372 57.345 -0.293 0.000 1.271 21 W CB -2.490 26.901 29.460 -0.114 0.000 1.126 21 W HN 0.109 nan 8.180 nan 0.000 0.535 22 P HA -0.215 nan 4.420 nan 0.000 0.217 22 P C 1.805 179.068 177.300 -0.062 0.000 1.151 22 P CA 1.658 64.716 63.100 -0.069 0.000 0.828 22 P CB -0.278 31.240 31.700 -0.304 0.000 0.788 23 M N -1.800 117.691 119.600 -0.181 0.000 2.067 23 M HA -0.219 4.261 4.480 0.000 0.000 0.260 23 M C 1.698 178.104 176.300 0.175 0.000 1.069 23 M CA 1.981 57.251 55.300 -0.050 0.000 1.117 23 M CB -0.630 31.872 32.600 -0.163 0.000 1.334 23 M HN -0.122 nan 8.290 nan 0.000 0.407 24 Y N 0.445 120.791 120.300 0.076 0.000 2.165 24 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 24 Y C 2.737 178.697 175.900 0.100 0.000 1.155 24 Y CA 1.254 59.431 58.100 0.129 0.000 1.164 24 Y CB -1.231 37.354 38.460 0.208 0.000 0.978 24 Y HN 0.320 nan 8.280 nan 0.000 0.513 25 R N 0.369 121.027 120.500 0.264 0.000 2.092 25 R HA -0.063 4.277 4.340 0.000 0.000 0.231 25 R C 2.298 178.641 176.300 0.071 0.000 1.119 25 R CA 1.103 57.295 56.100 0.154 0.000 0.970 25 R CB -0.605 29.780 30.300 0.142 0.000 0.864 25 R HN 0.324 nan 8.270 nan 0.000 0.440 26 A N 1.007 123.898 122.820 0.118 0.000 1.902 26 A HA -0.118 4.202 4.320 0.000 0.000 0.217 26 A C 2.406 180.019 177.584 0.047 0.000 1.181 26 A CA 1.052 53.154 52.037 0.108 0.000 0.623 26 A CB -0.519 18.623 19.000 0.238 0.000 0.818 26 A HN 0.267 nan 8.150 nan 0.000 0.443 27 L N -1.069 120.197 121.223 0.071 0.000 1.994 27 L HA -0.218 4.122 4.340 0.000 0.000 0.208 27 L C 2.904 179.788 176.870 0.023 0.000 1.071 27 L CA 1.695 56.553 54.840 0.029 0.000 0.745 27 L CB -0.548 41.539 42.059 0.047 0.000 0.892 27 L HN 0.352 nan 8.230 nan 0.000 0.431 28 R N -0.129 120.390 120.500 0.031 0.000 2.091 28 R HA -0.178 4.162 4.340 0.000 0.000 0.238 28 R C 1.838 178.118 176.300 -0.032 0.000 1.136 28 R CA 1.713 57.824 56.100 0.019 0.000 0.959 28 R CB -0.376 29.949 30.300 0.041 0.000 0.856 28 R HN 0.427 nan 8.270 nan 0.000 0.437 29 D N -1.175 119.144 120.400 -0.136 0.000 2.183 29 D HA -0.041 4.599 4.640 0.000 0.000 0.205 29 D C 1.376 177.531 176.300 -0.243 0.000 0.962 29 D CA 1.281 55.115 54.000 -0.278 0.000 0.849 29 D CB 0.017 40.495 40.800 -0.537 0.000 0.978 29 D HN 0.470 nan 8.370 nan 0.000 0.488 30 H N -1.690 117.413 119.070 0.055 0.000 2.885 30 H HA 0.241 4.797 4.556 0.000 0.000 0.260 30 H C -0.276 175.091 175.328 0.065 0.000 0.985 30 H CA 0.004 56.083 56.048 0.051 0.000 1.210 30 H CB 1.279 31.067 29.762 0.043 0.000 1.466 30 H HN -0.158 nan 8.280 nan 0.000 0.493 31 D N -0.259 120.230 120.400 0.148 0.000 3.036 31 D HA 0.045 4.685 4.640 0.000 0.000 0.244 31 D C -2.147 174.231 176.300 0.131 0.000 1.337 31 D CA -1.377 52.719 54.000 0.159 0.000 0.829 31 D CB 0.803 41.742 40.800 0.231 0.000 1.478 31 D HN -0.002 nan 8.370 nan 0.000 0.570 32 P HA -0.050 nan 4.420 nan 0.000 0.222 32 P C 0.417 177.778 177.300 0.101 0.000 1.147 32 P CA 0.479 63.628 63.100 0.082 0.000 0.790 32 P CB 0.530 32.268 31.700 0.063 0.000 0.780 33 V N 0.915 120.910 119.914 0.134 0.000 2.235 33 V HA 0.187 4.307 4.120 0.000 0.000 0.266 33 V C -0.261 175.980 176.094 0.246 0.000 1.055 33 V CA -0.762 61.641 62.300 0.172 0.000 0.844 33 V CB -0.293 31.609 31.823 0.131 0.000 1.097 33 V HN 0.078 nan 8.190 nan 0.000 0.453 34 H N 2.674 121.801 119.070 0.095 0.000 2.604 34 H HA 0.363 4.919 4.556 0.000 0.000 0.306 34 H C -0.051 175.198 175.328 -0.132 0.000 1.075 34 H CA -0.146 55.898 56.048 -0.007 0.000 1.357 34 H CB 0.525 30.232 29.762 -0.092 0.000 1.426 34 H HN 0.695 nan 8.280 nan 0.000 0.470 35 H N 5.411 123.970 119.070 -0.852 0.000 2.723 35 H HA 0.320 4.876 4.556 0.000 0.000 0.294 35 H C -0.846 173.809 175.328 -1.122 0.000 1.079 35 H CA -0.859 54.506 56.048 -1.139 0.000 1.411 35 H CB 0.561 29.821 29.762 -0.837 0.000 1.439 35 H HN 0.365 nan 8.280 nan 0.000 0.474 36 V N 7.003 126.285 119.914 -1.053 0.000 2.350 36 V HA 0.102 4.222 4.120 0.000 0.000 0.276 36 V C -0.097 175.513 176.094 -0.807 0.000 1.028 36 V CA -0.657 61.095 62.300 -0.913 0.000 0.860 36 V CB 1.271 32.408 31.823 -1.143 0.000 0.990 36 V HN 0.512 nan 8.190 nan 0.000 0.453 37 V N 7.388 126.952 119.914 -0.583 0.000 2.284 37 V HA 0.307 4.427 4.120 0.000 0.000 0.274 37 V C -2.341 173.660 176.094 -0.155 0.000 1.023 37 V CA -1.869 60.204 62.300 -0.378 0.000 0.808 37 V CB 1.272 32.853 31.823 -0.404 0.000 1.035 37 V HN 0.737 nan 8.190 nan 0.000 0.445 38 P HA 0.138 nan 4.420 nan 0.000 0.261 38 P C -1.993 175.310 177.300 0.004 0.000 1.203 38 P CA -0.880 62.242 63.100 0.037 0.000 0.767 38 P CB 0.414 32.196 31.700 0.137 0.000 0.785 39 P HA -0.217 nan 4.420 nan 0.000 0.216 39 P C 1.497 178.789 177.300 -0.013 0.000 1.150 39 P CA 1.911 65.001 63.100 -0.016 0.000 0.843 39 P CB -0.304 31.388 31.700 -0.015 0.000 0.787 40 Q N -1.032 118.763 119.800 -0.008 0.000 2.403 40 Q HA 0.109 4.449 4.340 0.000 0.000 0.203 40 Q C 1.133 177.113 176.000 -0.034 0.000 0.932 40 Q CA 0.737 56.529 55.803 -0.019 0.000 0.945 40 Q CB -0.483 28.243 28.738 -0.020 0.000 1.045 40 Q HN -0.047 nan 8.270 nan 0.000 0.511 41 R N -0.329 120.159 120.500 -0.020 0.000 2.714 41 R HA 0.155 4.495 4.340 0.000 0.000 0.214 41 R C -2.609 173.714 176.300 0.038 0.000 1.474 41 R CA -1.448 54.630 56.100 -0.037 0.000 1.435 41 R CB 0.953 31.196 30.300 -0.096 0.000 1.517 41 R HN 0.265 nan 8.270 nan 0.000 0.748 42 P HA -0.105 nan 4.420 nan 0.000 0.222 42 P C 0.397 177.741 177.300 0.073 0.000 1.147 42 P CA 0.911 64.027 63.100 0.027 0.000 0.790 42 P CB 0.613 32.311 31.700 -0.004 0.000 0.780 43 E N -1.031 119.225 120.200 0.093 0.000 2.209 43 E HA -0.165 4.185 4.350 0.000 0.000 0.196 43 E C 0.755 177.478 176.600 0.205 0.000 0.993 43 E CA 1.010 57.484 56.400 0.124 0.000 0.819 43 E CB -0.781 29.002 29.700 0.137 0.000 0.745 43 E HN 0.359 nan 8.360 nan 0.000 0.477 44 Y N 1.680 121.997 120.300 0.028 0.000 2.746 44 Y HA 0.085 4.635 4.550 0.000 0.000 0.312 44 Y C -0.053 176.065 175.900 0.364 0.000 1.117 44 Y CA -1.449 56.751 58.100 0.165 0.000 1.324 44 Y CB -0.710 37.915 38.460 0.275 0.000 1.173 44 Y HN 0.019 nan 8.280 nan 0.000 0.529 45 D N -0.079 120.507 120.400 0.310 0.000 2.382 45 D HA 0.070 4.710 4.640 0.000 0.000 0.240 45 D C -0.149 176.422 176.300 0.451 0.000 1.146 45 D CA 0.268 54.404 54.000 0.226 0.000 0.897 45 D CB 1.062 41.927 40.800 0.108 0.000 1.197 45 D HN 0.349 nan 8.370 nan 0.000 0.432 46 Y N -2.235 118.161 120.300 0.160 0.000 2.744 46 Y HA 0.609 5.159 4.550 -0.000 0.000 0.330 46 Y C -1.694 174.200 175.900 -0.009 0.000 1.263 46 Y CA -1.498 56.721 58.100 0.198 0.000 1.065 46 Y CB 0.909 39.468 38.460 0.164 0.000 1.306 46 Y HN 0.289 nan 8.280 nan 0.000 0.459 47 Y N 0.060 120.506 120.300 0.244 0.000 2.549 47 Y HA 0.735 5.285 4.550 -0.000 0.000 0.339 47 Y C -0.800 175.156 175.900 0.094 0.000 1.053 47 Y CA -1.272 56.872 58.100 0.074 0.000 1.105 47 Y CB 2.483 40.982 38.460 0.064 0.000 1.258 47 Y HN 0.487 nan 8.280 nan 0.000 0.478 48 V N 3.783 123.769 119.914 0.121 0.000 2.577 48 V HA 0.383 4.503 4.120 0.000 0.000 0.303 48 V C -0.796 175.331 176.094 0.056 0.000 1.042 48 V CA -0.930 61.389 62.300 0.031 0.000 0.872 48 V CB 1.685 33.379 31.823 -0.215 0.000 0.998 48 V HN 0.529 nan 8.190 nan 0.000 0.423 49 L N 3.946 125.178 121.223 0.016 0.000 2.282 49 L HA 0.517 4.857 4.340 0.000 0.000 0.288 49 L C 0.926 177.777 176.870 -0.031 0.000 1.033 49 L CA -0.055 54.782 54.840 -0.005 0.000 0.807 49 L CB 1.938 43.965 42.059 -0.053 0.000 1.209 49 L HN 0.847 nan 8.230 nan 0.000 0.423 50 S N 1.003 116.699 115.700 -0.006 0.000 2.589 50 S HA 0.251 4.721 4.470 0.000 0.000 0.235 50 S C 0.693 175.305 174.600 0.020 0.000 1.051 50 S CA -0.593 57.593 58.200 -0.022 0.000 0.978 50 S CB 0.343 63.543 63.200 -0.001 0.000 0.929 50 S HN 0.527 nan 8.310 nan 0.000 0.523 51 R N 1.060 121.585 120.500 0.040 0.000 2.500 51 R HA 0.367 4.707 4.340 0.000 0.000 0.275 51 R C 1.104 177.467 176.300 0.105 0.000 1.051 51 R CA -0.536 55.608 56.100 0.074 0.000 1.088 51 R CB 0.348 30.685 30.300 0.062 0.000 1.063 51 R HN 0.263 nan 8.270 nan 0.000 0.511 52 H N 2.122 121.213 119.070 0.035 0.000 2.319 52 H HA -0.153 4.403 4.556 0.000 0.000 0.299 52 H C 1.534 176.907 175.328 0.074 0.000 1.092 52 H CA 2.397 58.475 56.048 0.050 0.000 1.302 52 H CB 0.294 30.029 29.762 -0.044 0.000 1.373 52 H HN 0.750 nan 8.280 nan 0.000 0.497 53 A N 0.902 123.820 122.820 0.163 0.000 1.908 53 A HA -0.180 4.140 4.320 0.000 0.000 0.218 53 A C 2.152 179.806 177.584 0.117 0.000 1.181 53 A CA 1.919 54.036 52.037 0.132 0.000 0.627 53 A CB -0.305 18.747 19.000 0.087 0.000 0.818 53 A HN 0.472 nan 8.150 nan 0.000 0.445 54 D N -0.566 119.877 120.400 0.071 0.000 2.137 54 D HA -0.040 4.600 4.640 0.000 0.000 0.202 54 D C 2.093 178.383 176.300 -0.017 0.000 0.970 54 D CA 1.266 55.285 54.000 0.031 0.000 0.837 54 D CB -0.383 40.427 40.800 0.017 0.000 0.981 54 D HN 0.223 nan 8.370 nan 0.000 0.475 55 V N 0.896 120.809 119.914 -0.002 0.000 2.358 55 V HA -0.165 3.955 4.120 0.000 0.000 0.246 55 V C 2.174 178.304 176.094 0.060 0.000 1.047 55 V CA 1.086 63.379 62.300 -0.013 0.000 1.035 55 V CB -0.399 31.447 31.823 0.038 0.000 0.658 55 V HN 0.380 nan 8.190 nan 0.000 0.452 56 W N 0.604 121.815 121.300 -0.149 0.000 2.355 56 W HA -0.240 4.420 4.660 0.001 0.000 0.309 56 W C 2.797 179.361 176.519 0.074 0.000 1.206 56 W CA 2.184 59.472 57.345 -0.096 0.000 1.284 56 W CB -0.338 28.961 29.460 -0.268 0.000 1.145 56 W HN 0.371 nan 8.180 nan 0.000 0.502 57 S N 0.639 116.454 115.700 0.191 0.000 2.356 57 S HA -0.166 4.304 4.470 0.000 0.000 0.223 57 S C 2.101 176.700 174.600 -0.003 0.000 1.032 57 S CA 2.096 60.360 58.200 0.106 0.000 1.005 57 S CB -0.678 62.601 63.200 0.131 0.000 0.867 57 S HN 0.266 nan 8.310 nan 0.000 0.449 58 A N 1.294 124.026 122.820 -0.147 0.000 1.933 58 A HA 0.211 4.531 4.320 0.000 0.000 0.218 58 A C 2.458 179.901 177.584 -0.236 0.000 1.175 58 A CA 1.854 53.592 52.037 -0.499 0.000 0.628 58 A CB -1.349 16.984 19.000 -1.111 0.000 0.814 58 A HN 0.766 nan 8.150 nan 0.000 0.444 59 A N -0.044 122.702 122.820 -0.123 0.000 1.877 59 A HA -0.158 4.162 4.320 0.000 0.000 0.216 59 A C 2.195 179.739 177.584 -0.065 0.000 1.186 59 A CA 2.069 54.091 52.037 -0.025 0.000 0.620 59 A CB -0.442 18.589 19.000 0.051 0.000 0.822 59 A HN 0.510 nan 8.150 nan 0.000 0.443 60 R N 0.387 120.783 120.500 -0.172 0.000 2.092 60 R HA -0.107 4.233 4.340 0.000 0.000 0.231 60 R C 0.122 176.367 176.300 -0.092 0.000 1.119 60 R CA 1.453 57.398 56.100 -0.258 0.000 0.970 60 R CB -0.337 29.765 30.300 -0.330 0.000 0.864 60 R HN 0.349 nan 8.270 nan 0.000 0.440 61 D N 0.596 120.989 120.400 -0.012 0.000 2.558 61 D HA -0.020 4.620 4.640 0.000 0.000 0.221 61 D C 0.397 176.717 176.300 0.033 0.000 1.143 61 D CA -0.167 53.823 54.000 -0.017 0.000 1.010 61 D CB -0.023 40.869 40.800 0.153 0.000 1.068 61 D HN 0.502 nan 8.370 nan 0.000 0.511 62 H N 0.529 119.635 119.070 0.060 0.000 2.457 62 H HA -0.035 4.521 4.556 0.000 0.000 0.294 62 H C 1.550 176.897 175.328 0.032 0.000 1.064 62 H CA 1.009 57.092 56.048 0.060 0.000 1.330 62 H CB -0.119 29.652 29.762 0.016 0.000 1.395 62 H HN 0.286 nan 8.280 nan 0.000 0.541 63 Q N 0.275 119.941 119.800 -0.223 0.000 2.084 63 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 63 Q C 1.811 177.746 176.000 -0.108 0.000 0.978 63 Q CA 2.149 57.892 55.803 -0.099 0.000 0.844 63 Q CB 0.117 28.754 28.738 -0.169 0.000 0.898 63 Q HN 0.562 nan 8.270 nan 0.000 0.426 64 T N -0.395 114.053 114.554 -0.177 0.000 2.976 64 T HA 0.040 4.390 4.350 0.000 0.000 0.257 64 T C -0.091 174.294 174.700 -0.524 0.000 1.051 64 T CA 0.588 62.456 62.100 -0.386 0.000 1.141 64 T CB 0.112 68.649 68.868 -0.553 0.000 0.881 64 T HN 0.008 nan 8.240 nan 0.000 0.461 65 F N 2.242 122.175 119.950 -0.028 0.000 2.310 65 F HA 0.507 5.034 4.527 0.000 0.000 0.365 65 F C 0.499 176.302 175.800 0.005 0.000 1.080 65 F CA -1.081 56.910 58.000 -0.015 0.000 1.187 65 F CB 0.779 39.770 39.000 -0.016 0.000 1.465 65 F HN -0.081 nan 8.300 nan 0.000 0.496 66 S N 0.890 116.653 115.700 0.104 0.000 2.565 66 S HA 0.217 4.687 4.470 0.000 0.000 0.274 66 S C 1.085 175.708 174.600 0.039 0.000 1.309 66 S CA -0.449 57.794 58.200 0.072 0.000 1.043 66 S CB 0.930 64.149 63.200 0.033 0.000 0.939 66 S HN 0.525 nan 8.310 nan 0.000 0.504 67 S N 3.671 119.374 115.700 0.005 0.000 2.575 67 S HA 0.162 4.633 4.470 0.000 0.000 0.215 67 S C 1.767 176.330 174.600 -0.061 0.000 0.966 67 S CA 0.292 58.444 58.200 -0.080 0.000 0.911 67 S CB 0.020 63.077 63.200 -0.238 0.000 0.780 67 S HN 0.827 nan 8.310 nan 0.000 0.514 68 A N 0.908 123.717 122.820 -0.018 0.000 2.168 68 A HA 0.010 4.331 4.320 0.000 0.000 0.215 68 A C 1.855 179.434 177.584 -0.009 0.000 1.152 68 A CA 0.818 52.850 52.037 -0.010 0.000 0.716 68 A CB -0.070 18.936 19.000 0.010 0.000 0.794 68 A HN 0.282 nan 8.150 nan 0.000 0.465 69 Q N -0.893 118.895 119.800 -0.020 0.000 2.247 69 Q HA 0.339 4.679 4.340 0.000 0.000 0.211 69 Q C 0.654 176.620 176.000 -0.057 0.000 0.861 69 Q CA 0.747 56.538 55.803 -0.020 0.000 0.949 69 Q CB 0.628 29.360 28.738 -0.010 0.000 1.115 69 Q HN 0.764 nan 8.270 nan 0.000 0.507 70 G N 0.043 108.796 108.800 -0.079 0.000 2.381 70 G HA2 -0.107 3.853 3.960 0.000 0.000 0.672 70 G HA3 -0.107 3.853 3.960 0.000 0.000 0.672 70 G C -0.507 174.301 174.900 -0.154 0.000 1.324 70 G CA -0.806 44.226 45.100 -0.112 0.000 0.975 70 G HN 0.107 nan 8.290 nan 0.000 0.593 71 L N 0.639 121.744 121.223 -0.197 0.000 2.906 71 L HA 0.320 4.660 4.340 0.000 0.000 0.255 71 L C 1.617 178.259 176.870 -0.379 0.000 1.166 71 L CA 0.546 55.240 54.840 -0.243 0.000 0.977 71 L CB 0.394 42.319 42.059 -0.224 0.000 1.313 71 L HN 0.910 nan 8.230 nan 0.000 0.549 72 T N -3.227 111.096 114.554 -0.386 0.000 2.937 72 T HA 0.298 4.648 4.350 0.000 0.000 0.283 72 T C 1.051 175.581 174.700 -0.283 0.000 1.012 72 T CA -0.183 61.648 62.100 -0.449 0.000 0.997 72 T CB 1.886 70.544 68.868 -0.350 0.000 1.136 72 T HN -0.106 nan 8.240 nan 0.000 0.551 73 V N -1.223 118.574 119.914 -0.194 0.000 3.573 73 V HA 0.269 4.389 4.120 0.000 0.000 0.270 73 V C 0.789 176.615 176.094 -0.447 0.000 1.221 73 V CA -0.033 61.990 62.300 -0.461 0.000 1.163 73 V CB -1.373 29.916 31.823 -0.889 0.000 0.847 73 V HN 0.827 nan 8.190 nan 0.000 0.468 74 N N 1.142 119.693 118.700 -0.249 0.000 2.420 74 N HA 0.191 4.931 4.740 0.000 0.000 0.249 74 N C -0.834 174.535 175.510 -0.236 0.000 1.033 74 N CA -0.370 52.619 53.050 -0.101 0.000 0.944 74 N CB 0.532 39.054 38.487 0.058 0.000 1.113 74 N HN 0.470 nan 8.380 nan 0.000 0.502 75 Y N 1.378 121.491 120.300 -0.311 0.000 2.457 75 Y HA 0.168 4.718 4.550 0.000 0.000 0.341 75 Y C 1.899 177.725 175.900 -0.123 0.000 1.240 75 Y CA 1.149 59.039 58.100 -0.351 0.000 1.437 75 Y CB 0.633 38.652 38.460 -0.735 0.000 1.328 75 Y HN 0.744 nan 8.280 nan 0.000 0.588 76 G N 0.903 109.749 108.800 0.077 0.000 2.189 76 G HA2 -0.412 3.548 3.960 0.000 0.000 0.267 76 G HA3 -0.412 3.548 3.960 0.000 0.000 0.267 76 G C 1.191 176.122 174.900 0.052 0.000 0.975 76 G CA 0.715 45.864 45.100 0.081 0.000 0.644 76 G HN 0.776 nan 8.290 nan 0.000 0.537 77 E N -0.512 119.695 120.200 0.012 0.000 2.086 77 E HA -0.229 4.121 4.350 0.000 0.000 0.205 77 E C 2.432 179.032 176.600 0.001 0.000 1.027 77 E CA 1.740 58.136 56.400 -0.007 0.000 0.830 77 E CB -0.194 29.468 29.700 -0.063 0.000 0.751 77 E HN 0.539 nan 8.360 nan 0.000 0.456 78 L N 1.299 122.523 121.223 0.001 0.000 2.017 78 L HA -0.163 4.177 4.340 0.000 0.000 0.208 78 L C 2.347 179.236 176.870 0.032 0.000 1.073 78 L CA 1.839 56.689 54.840 0.016 0.000 0.745 78 L CB -0.449 41.630 42.059 0.035 0.000 0.894 78 L HN 0.135 nan 8.230 nan 0.000 0.432 79 E N -0.995 119.224 120.200 0.032 0.000 2.152 79 E HA -0.225 4.125 4.350 0.000 0.000 0.192 79 E C 2.147 178.761 176.600 0.024 0.000 0.983 79 E CA 1.082 57.498 56.400 0.026 0.000 0.818 79 E CB -0.199 29.507 29.700 0.011 0.000 0.758 79 E HN 0.501 nan 8.360 nan 0.000 0.467 80 M N 0.886 120.504 119.600 0.030 0.000 2.117 80 M HA -0.126 4.355 4.480 0.000 0.000 0.262 80 M C 2.166 178.479 176.300 0.022 0.000 1.065 80 M CA 1.390 56.709 55.300 0.032 0.000 1.114 80 M CB -0.105 32.522 32.600 0.046 0.000 1.361 80 M HN 0.103 nan 8.290 nan 0.000 0.408 81 I N -3.199 117.379 120.570 0.015 0.000 2.876 81 I HA 0.239 4.409 4.170 0.000 0.000 0.264 81 I C 1.153 177.265 176.117 -0.009 0.000 1.204 81 I CA 0.924 62.226 61.300 0.003 0.000 1.485 81 I CB -0.699 37.301 38.000 -0.001 0.000 1.103 81 I HN 0.485 nan 8.210 nan 0.000 0.446 82 G N 2.481 111.282 108.800 0.002 0.000 2.203 82 G HA2 -0.178 3.782 3.960 0.000 0.000 0.231 82 G HA3 -0.178 3.782 3.960 0.000 0.000 0.231 82 G C -0.015 174.883 174.900 -0.003 0.000 1.058 82 G CA 0.046 45.148 45.100 0.002 0.000 0.781 82 G HN 0.281 nan 8.290 nan 0.000 0.496 83 L N 0.174 121.402 121.223 0.008 0.000 2.857 83 L HA 0.354 4.694 4.340 0.000 0.000 0.249 83 L C 1.840 178.715 176.870 0.007 0.000 1.172 83 L CA 0.614 55.446 54.840 -0.013 0.000 0.980 83 L CB -0.498 41.544 42.059 -0.030 0.000 1.299 83 L HN 0.562 nan 8.230 nan 0.000 0.535 84 H N -0.169 118.882 119.070 -0.030 0.000 2.326 84 H HA -0.129 4.427 4.556 0.000 0.000 0.301 84 H C 1.449 176.762 175.328 -0.026 0.000 1.081 84 H CA 2.305 58.338 56.048 -0.024 0.000 1.334 84 H CB 0.471 30.223 29.762 -0.016 0.000 1.385 84 H HN 0.224 nan 8.280 nan 0.000 0.504 85 D N -0.423 119.911 120.400 -0.111 0.000 2.117 85 D HA -0.048 4.592 4.640 0.000 0.000 0.198 85 D C 0.386 176.574 176.300 -0.188 0.000 0.982 85 D CA 1.587 55.483 54.000 -0.173 0.000 0.828 85 D CB -0.131 40.674 40.800 0.008 0.000 0.967 85 D HN 0.322 nan 8.370 nan 0.000 0.464 86 T N 2.749 117.226 114.554 -0.128 0.000 3.327 86 T HA 0.275 4.625 4.350 0.000 0.000 0.373 86 T C -2.583 172.048 174.700 -0.116 0.000 1.589 86 T CA -1.237 60.793 62.100 -0.117 0.000 1.497 86 T CB 1.973 70.793 68.868 -0.079 0.000 1.032 86 T HN 0.000 nan 8.240 nan 0.000 0.640 87 P HA 0.343 nan 4.420 nan 0.000 0.275 87 P C -2.653 174.589 177.300 -0.097 0.000 1.228 87 P CA -1.558 61.482 63.100 -0.100 0.000 0.786 87 P CB 0.363 32.003 31.700 -0.099 0.000 0.927 88 P HA 0.096 nan 4.420 nan 0.000 0.274 88 P C 1.250 178.536 177.300 -0.024 0.000 1.256 88 P CA -0.294 62.782 63.100 -0.040 0.000 0.795 88 P CB 0.543 32.254 31.700 0.019 0.000 1.038 89 M N 0.747 120.351 119.600 0.007 0.000 2.279 89 M HA -0.094 4.386 4.480 0.000 0.000 0.264 89 M C 1.284 177.744 176.300 0.265 0.000 1.062 89 M CA 2.108 57.477 55.300 0.115 0.000 1.099 89 M CB -1.287 31.416 32.600 0.171 0.000 1.394 89 M HN 0.053 nan 8.290 nan 0.000 0.426 90 V N -1.960 118.040 119.914 0.144 0.000 3.305 90 V HA 0.043 4.163 4.120 0.000 0.000 0.269 90 V C 1.424 177.431 176.094 -0.144 0.000 1.157 90 V CA 0.976 63.279 62.300 0.005 0.000 1.157 90 V CB -0.938 30.869 31.823 -0.027 0.000 0.772 90 V HN 0.642 nan 8.190 nan 0.000 0.498 91 M N 0.133 119.710 119.600 -0.039 0.000 2.692 91 M HA 0.413 4.893 4.480 0.000 0.000 0.372 91 M C -0.106 176.188 176.300 -0.011 0.000 1.192 91 M CA 0.193 55.456 55.300 -0.061 0.000 0.928 91 M CB 0.764 33.330 32.600 -0.056 0.000 1.366 91 M HN 0.365 nan 8.290 nan 0.000 0.517 92 Q N 0.521 120.362 119.800 0.068 0.000 2.309 92 Q HA 0.362 4.702 4.340 0.000 0.000 0.264 92 Q C -1.051 175.013 176.000 0.106 0.000 1.008 92 Q CA -0.788 55.066 55.803 0.085 0.000 0.853 92 Q CB 2.250 31.059 28.738 0.120 0.000 1.314 92 Q HN 0.094 nan 8.270 nan 0.000 0.448 93 D N 1.979 122.412 120.400 0.055 0.000 2.277 93 D HA 0.349 4.989 4.640 0.000 0.000 0.250 93 D C -2.395 173.897 176.300 -0.014 0.000 1.032 93 D CA -1.830 52.176 54.000 0.010 0.000 0.947 93 D CB 0.854 41.680 40.800 0.043 0.000 1.159 93 D HN 0.151 nan 8.370 nan 0.000 0.460 94 P HA 0.103 nan 4.420 nan 0.000 0.268 94 P C -1.640 175.646 177.300 -0.023 0.000 1.205 94 P CA -0.781 62.258 63.100 -0.101 0.000 0.771 94 P CB 0.219 31.733 31.700 -0.310 0.000 0.858 95 P HA -0.014 nan 4.420 nan 0.000 0.235 95 P C 1.205 178.510 177.300 0.008 0.000 1.177 95 P CA 0.495 63.594 63.100 -0.002 0.000 0.785 95 P CB 0.093 31.795 31.700 0.004 0.000 0.885 96 V N 0.979 120.903 119.914 0.018 0.000 2.324 96 V HA -0.283 3.837 4.120 0.000 0.000 0.250 96 V C 2.710 178.828 176.094 0.041 0.000 1.060 96 V CA 2.530 64.842 62.300 0.020 0.000 1.042 96 V CB -1.697 30.134 31.823 0.012 0.000 0.650 96 V HN 0.279 nan 8.190 nan 0.000 0.450 97 H N -0.056 118.980 119.070 -0.056 0.000 2.457 97 H HA -0.117 4.439 4.556 0.000 0.000 0.294 97 H C 2.200 177.503 175.328 -0.041 0.000 1.064 97 H CA 1.954 57.967 56.048 -0.058 0.000 1.330 97 H CB -0.130 29.558 29.762 -0.123 0.000 1.395 97 H HN 0.398 nan 8.280 nan 0.000 0.541 98 T N 0.032 114.536 114.554 -0.083 0.000 2.674 98 T HA -0.177 4.173 4.350 0.000 0.000 0.265 98 T C 1.797 176.414 174.700 -0.138 0.000 1.039 98 T CA 1.622 63.641 62.100 -0.135 0.000 1.150 98 T CB -0.236 68.599 68.868 -0.055 0.000 0.864 98 T HN 0.368 nan 8.240 nan 0.000 0.427 99 E N 0.659 120.819 120.200 -0.067 0.000 2.051 99 E HA -0.065 4.285 4.350 0.000 0.000 0.192 99 E C 1.786 178.352 176.600 -0.057 0.000 0.991 99 E CA 1.057 57.425 56.400 -0.052 0.000 0.799 99 E CB -0.566 29.123 29.700 -0.018 0.000 0.748 99 E HN 0.506 nan 8.360 nan 0.000 0.449 100 F N 0.882 120.726 119.950 -0.177 0.000 2.102 100 F HA -0.153 4.374 4.527 0.000 0.000 0.298 100 F C 2.480 178.127 175.800 -0.256 0.000 1.105 100 F CA 2.016 59.902 58.000 -0.191 0.000 1.239 100 F CB -0.185 38.716 39.000 -0.165 0.000 0.991 100 F HN -0.013 nan 8.300 nan 0.000 0.474 101 R N 1.083 121.498 120.500 -0.141 0.000 2.091 101 R HA -0.233 4.108 4.340 0.000 0.000 0.238 101 R C 2.362 178.518 176.300 -0.239 0.000 1.136 101 R CA 2.135 58.072 56.100 -0.271 0.000 0.959 101 R CB -0.567 29.400 30.300 -0.554 0.000 0.856 101 R HN 0.348 nan 8.270 nan 0.000 0.437 102 K N 0.190 120.467 120.400 -0.206 0.000 2.057 102 K HA -0.130 4.190 4.320 0.000 0.000 0.207 102 K C 1.955 178.443 176.600 -0.188 0.000 1.049 102 K CA 1.677 57.868 56.287 -0.160 0.000 0.931 102 K CB -0.099 32.328 32.500 -0.121 0.000 0.714 102 K HN 0.292 nan 8.250 nan 0.000 0.440 103 L N 0.394 121.465 121.223 -0.254 0.000 2.072 103 L HA -0.108 4.232 4.340 0.000 0.000 0.205 103 L C 2.465 179.136 176.870 -0.333 0.000 1.079 103 L CA 0.591 55.264 54.840 -0.279 0.000 0.752 103 L CB -0.334 41.532 42.059 -0.322 0.000 0.906 103 L HN 0.085 nan 8.230 nan 0.000 0.436 104 V N -0.143 119.483 119.914 -0.479 0.000 2.667 104 V HA -0.185 3.935 4.120 0.000 0.000 0.252 104 V C 2.581 178.641 176.094 -0.058 0.000 1.065 104 V CA 1.752 63.796 62.300 -0.426 0.000 1.083 104 V CB 0.017 31.381 31.823 -0.764 0.000 0.692 104 V HN 0.637 nan 8.190 nan 0.000 0.468 105 S N -0.156 115.501 115.700 -0.073 0.000 2.507 105 S HA -0.153 4.317 4.470 0.000 0.000 0.235 105 S C 1.881 176.498 174.600 0.030 0.000 0.988 105 S CA 0.890 59.129 58.200 0.065 0.000 0.944 105 S CB -0.603 62.572 63.200 -0.043 0.000 0.762 105 S HN 0.679 nan 8.310 nan 0.000 0.526 106 R N 0.808 121.212 120.500 -0.159 0.000 2.193 106 R HA 0.037 4.377 4.340 0.000 0.000 0.229 106 R C 2.149 178.119 176.300 -0.550 0.000 1.110 106 R CA 0.984 56.839 56.100 -0.409 0.000 0.988 106 R CB -0.581 29.351 30.300 -0.614 0.000 0.871 106 R HN 0.578 nan 8.270 nan 0.000 0.458 107 G N -0.636 108.009 108.800 -0.258 0.000 3.141 107 G HA2 -0.001 3.959 3.960 0.000 0.000 0.218 107 G HA3 -0.001 3.959 3.960 0.000 0.000 0.218 107 G C 0.017 174.723 174.900 -0.325 0.000 1.170 107 G CA -0.176 44.791 45.100 -0.222 0.000 0.769 107 G HN 0.114 nan 8.290 nan 0.000 0.546 108 F N 1.760 121.746 119.950 0.060 0.000 2.584 108 F HA 0.321 4.848 4.527 -0.000 0.000 0.328 108 F C 0.596 176.442 175.800 0.077 0.000 1.407 108 F CA -0.866 57.229 58.000 0.158 0.000 1.145 108 F CB 0.930 39.982 39.000 0.088 0.000 1.440 108 F HN 0.013 nan 8.300 nan 0.000 0.580 109 T N -3.227 111.423 114.554 0.160 0.000 2.927 109 T HA 0.458 4.808 4.350 0.000 0.000 0.286 109 T C -2.127 172.637 174.700 0.107 0.000 1.040 109 T CA -2.353 59.808 62.100 0.103 0.000 1.010 109 T CB 2.135 71.025 68.868 0.036 0.000 1.177 109 T HN -0.168 nan 8.240 nan 0.000 0.546 110 P HA -0.090 nan 4.420 nan 0.000 0.216 110 P C 1.672 179.010 177.300 0.065 0.000 1.150 110 P CA 0.958 64.102 63.100 0.074 0.000 0.843 110 P CB -0.015 31.717 31.700 0.052 0.000 0.787 111 R N 0.215 120.743 120.500 0.047 0.000 2.096 111 R HA -0.249 4.091 4.340 0.000 0.000 0.240 111 R C 2.059 178.382 176.300 0.038 0.000 1.139 111 R CA 1.980 58.101 56.100 0.035 0.000 0.952 111 R CB -0.542 29.773 30.300 0.025 0.000 0.854 111 R HN 0.137 nan 8.270 nan 0.000 0.436 112 Q N -0.113 119.701 119.800 0.024 0.000 2.167 112 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 112 Q C 2.110 178.143 176.000 0.055 0.000 0.970 112 Q CA 1.757 57.546 55.803 -0.023 0.000 0.855 112 Q CB -0.081 28.489 28.738 -0.279 0.000 0.911 112 Q HN 0.473 nan 8.270 nan 0.000 0.438 113 V N -2.121 117.874 119.914 0.134 0.000 2.453 113 V HA -0.163 3.957 4.120 0.000 0.000 0.247 113 V C 1.636 177.760 176.094 0.051 0.000 1.048 113 V CA 1.577 63.970 62.300 0.156 0.000 1.049 113 V CB -0.496 31.437 31.823 0.184 0.000 0.672 113 V HN 0.210 nan 8.190 nan 0.000 0.457 114 E N 1.608 121.834 120.200 0.043 0.000 2.072 114 E HA -0.159 4.191 4.350 0.000 0.000 0.191 114 E C 2.407 179.001 176.600 -0.009 0.000 0.985 114 E CA 2.012 58.424 56.400 0.020 0.000 0.801 114 E CB -0.409 29.308 29.700 0.027 0.000 0.750 114 E HN 0.885 nan 8.360 nan 0.000 0.452 115 T N -1.270 113.277 114.554 -0.011 0.000 2.962 115 T HA -0.063 4.288 4.350 0.000 0.000 0.270 115 T C 1.877 176.485 174.700 -0.152 0.000 1.088 115 T CA 0.727 62.811 62.100 -0.026 0.000 1.127 115 T CB 0.049 68.961 68.868 0.073 0.000 0.883 115 T HN 0.038 nan 8.240 nan 0.000 0.493 116 V N 0.724 120.432 119.914 -0.343 0.000 3.590 116 V HA 0.193 4.313 4.120 0.000 0.000 0.265 116 V C 2.366 178.370 176.094 -0.150 0.000 1.239 116 V CA 0.863 62.900 62.300 -0.437 0.000 1.117 116 V CB -0.077 31.217 31.823 -0.882 0.000 0.818 116 V HN 0.589 nan 8.190 nan 0.000 0.451 117 E N 0.929 121.083 120.200 -0.078 0.000 2.077 117 E HA -0.183 4.167 4.350 0.000 0.000 0.193 117 E C -0.499 176.106 176.600 0.008 0.000 0.989 117 E CA 1.661 58.052 56.400 -0.015 0.000 0.800 117 E CB -0.563 29.140 29.700 0.006 0.000 0.746 117 E HN 0.523 nan 8.360 nan 0.000 0.452 118 P HA -0.078 nan 4.420 nan 0.000 0.218 118 P C 1.055 178.382 177.300 0.045 0.000 1.149 118 P CA 1.397 64.511 63.100 0.024 0.000 0.817 118 P CB 0.008 31.717 31.700 0.015 0.000 0.785 119 T N -0.997 113.584 114.554 0.045 0.000 2.812 119 T HA -0.068 4.282 4.350 0.000 0.000 0.264 119 T C 1.833 176.609 174.700 0.127 0.000 1.042 119 T CA 0.966 63.123 62.100 0.096 0.000 1.140 119 T CB -0.882 68.064 68.868 0.130 0.000 0.870 119 T HN -0.118 nan 8.240 nan 0.000 0.445 120 V N 1.526 121.490 119.914 0.083 0.000 2.295 120 V HA -0.187 3.933 4.120 0.000 0.000 0.246 120 V C 2.616 178.798 176.094 0.147 0.000 1.049 120 V CA 1.864 64.229 62.300 0.108 0.000 1.024 120 V CB -0.556 31.304 31.823 0.061 0.000 0.648 120 V HN 0.358 nan 8.190 nan 0.000 0.447 121 R N 0.335 120.895 120.500 0.099 0.000 2.073 121 R HA -0.226 4.114 4.340 0.000 0.000 0.234 121 R C 2.401 178.757 176.300 0.093 0.000 1.134 121 R CA 2.151 58.302 56.100 0.084 0.000 0.952 121 R CB -0.297 30.037 30.300 0.056 0.000 0.850 121 R HN 0.487 nan 8.270 nan 0.000 0.433 122 K N -0.415 120.047 120.400 0.104 0.000 2.044 122 K HA -0.226 4.094 4.320 0.000 0.000 0.210 122 K C 1.870 178.552 176.600 0.137 0.000 1.049 122 K CA 2.014 58.362 56.287 0.103 0.000 0.927 122 K CB -0.376 32.187 32.500 0.106 0.000 0.713 122 K HN 0.188 nan 8.250 nan 0.000 0.443 123 F N 0.636 120.610 119.950 0.040 0.000 2.146 123 F HA -0.155 4.372 4.527 0.000 0.000 0.298 123 F C 1.823 177.637 175.800 0.023 0.000 1.096 123 F CA 1.139 59.162 58.000 0.038 0.000 1.275 123 F CB -0.290 38.745 39.000 0.058 0.000 1.008 123 F HN -0.166 nan 8.300 nan 0.000 0.480 124 V N -0.324 119.656 119.914 0.110 0.000 2.255 124 V HA -0.336 3.784 4.120 0.000 0.000 0.247 124 V C 2.410 178.451 176.094 -0.088 0.000 1.051 124 V CA 1.839 64.138 62.300 -0.002 0.000 1.018 124 V CB -0.910 30.961 31.823 0.079 0.000 0.641 124 V HN 0.258 nan 8.190 nan 0.000 0.445 125 V N -0.245 119.647 119.914 -0.036 0.000 2.255 125 V HA -0.329 3.791 4.120 0.000 0.000 0.247 125 V C 2.417 178.457 176.094 -0.089 0.000 1.051 125 V CA 2.394 64.668 62.300 -0.043 0.000 1.018 125 V CB -0.728 31.090 31.823 -0.008 0.000 0.641 125 V HN 0.620 nan 8.190 nan 0.000 0.445 126 E N -0.410 119.719 120.200 -0.118 0.000 2.070 126 E HA -0.238 4.112 4.350 0.000 0.000 0.197 126 E C 2.498 178.967 176.600 -0.218 0.000 1.004 126 E CA 1.270 57.579 56.400 -0.152 0.000 0.805 126 E CB -0.156 29.455 29.700 -0.149 0.000 0.744 126 E HN 0.399 nan 8.360 nan 0.000 0.451 127 R N 0.240 120.526 120.500 -0.357 0.000 2.093 127 R HA 0.006 4.346 4.340 0.000 0.000 0.224 127 R C 2.426 178.597 176.300 -0.214 0.000 1.101 127 R CA 0.624 56.517 56.100 -0.346 0.000 0.979 127 R CB -0.623 29.361 30.300 -0.526 0.000 0.877 127 R HN 0.266 nan 8.270 nan 0.000 0.441 128 L N 0.962 122.080 121.223 -0.175 0.000 2.141 128 L HA -0.127 4.213 4.340 0.000 0.000 0.209 128 L C 2.245 179.090 176.870 -0.042 0.000 1.094 128 L CA 1.107 55.888 54.840 -0.099 0.000 0.763 128 L CB -0.226 41.792 42.059 -0.068 0.000 0.908 128 L HN 0.083 nan 8.230 nan 0.000 0.437 129 E N 0.188 120.354 120.200 -0.056 0.000 2.107 129 E HA -0.174 4.176 4.350 0.000 0.000 0.191 129 E C 2.131 178.711 176.600 -0.034 0.000 0.982 129 E CA 0.929 57.310 56.400 -0.032 0.000 0.809 129 E CB 0.063 29.743 29.700 -0.033 0.000 0.756 129 E HN 0.257 nan 8.360 nan 0.000 0.459 130 K N 0.656 121.021 120.400 -0.058 0.000 2.057 130 K HA -0.052 4.268 4.320 0.000 0.000 0.207 130 K C 2.233 178.814 176.600 -0.032 0.000 1.049 130 K CA 0.639 56.895 56.287 -0.052 0.000 0.931 130 K CB -0.379 32.075 32.500 -0.076 0.000 0.714 130 K HN 0.041 nan 8.250 nan 0.000 0.440 131 L N 0.020 121.229 121.223 -0.024 0.000 2.017 131 L HA -0.269 4.071 4.340 0.000 0.000 0.208 131 L C 2.894 179.787 176.870 0.039 0.000 1.073 131 L CA 1.945 56.804 54.840 0.032 0.000 0.745 131 L CB -0.583 41.536 42.059 0.100 0.000 0.894 131 L HN 0.255 nan 8.230 nan 0.000 0.432 132 R N 0.182 120.705 120.500 0.038 0.000 2.083 132 R HA -0.132 4.208 4.340 0.000 0.000 0.237 132 R C 2.299 178.595 176.300 -0.006 0.000 1.137 132 R CA 1.782 57.892 56.100 0.017 0.000 0.951 132 R CB -1.834 28.480 30.300 0.024 0.000 0.851 132 R HN 0.512 nan 8.270 nan 0.000 0.434 133 A N 1.312 124.127 122.820 -0.008 0.000 1.978 133 A HA -0.162 4.158 4.320 0.000 0.000 0.220 133 A C 1.820 179.394 177.584 -0.017 0.000 1.170 133 A CA 1.509 53.538 52.037 -0.013 0.000 0.636 133 A CB -0.256 18.735 19.000 -0.015 0.000 0.810 133 A HN 0.592 nan 8.150 nan 0.000 0.448 134 N N -0.824 117.866 118.700 -0.017 0.000 2.398 134 N HA 0.123 4.863 4.740 0.000 0.000 0.188 134 N C 1.167 176.660 175.510 -0.028 0.000 1.122 134 N CA 0.992 54.030 53.050 -0.020 0.000 0.866 134 N CB 0.188 38.665 38.487 -0.017 0.000 0.970 134 N HN 0.634 nan 8.380 nan 0.000 0.462 135 G N -0.140 108.638 108.800 -0.036 0.000 2.166 135 G HA2 -0.165 3.795 3.960 0.000 0.000 0.260 135 G HA3 -0.165 3.795 3.960 0.000 0.000 0.260 135 G C 0.518 175.357 174.900 -0.101 0.000 0.986 135 G CA 0.793 45.855 45.100 -0.063 0.000 0.683 135 G HN 0.815 nan 8.290 nan 0.000 0.527 136 G N -2.653 106.106 108.800 -0.068 0.000 2.315 136 G HA2 0.651 4.611 3.960 0.000 0.000 0.296 136 G HA3 0.651 4.611 3.960 0.000 0.000 0.296 136 G C 0.433 175.356 174.900 0.038 0.000 1.289 136 G CA 0.946 46.008 45.100 -0.063 0.000 0.996 136 G HN 2.529 nan 8.290 nan 0.000 0.487 137 G N -1.310 107.548 108.800 0.098 0.000 2.345 137 G HA2 0.495 4.455 3.960 0.000 0.000 0.285 137 G HA3 0.495 4.455 3.960 0.000 0.000 0.285 137 G C -1.937 173.004 174.900 0.070 0.000 1.297 137 G CA 0.429 45.559 45.100 0.051 0.000 0.875 137 G HN 1.138 nan 8.290 nan 0.000 0.506 138 D N 0.339 120.731 120.400 -0.013 0.000 2.365 138 D HA 0.246 4.886 4.640 0.000 0.000 0.237 138 D C 1.460 177.653 176.300 -0.179 0.000 1.190 138 D CA -0.439 53.524 54.000 -0.062 0.000 0.867 138 D CB 1.125 41.885 40.800 -0.066 0.000 1.050 138 D HN 0.380 nan 8.370 nan 0.000 0.491 139 I N 3.769 124.151 120.570 -0.314 0.000 2.614 139 I HA -0.210 3.960 4.170 0.000 0.000 0.258 139 I C 1.561 177.230 176.117 -0.746 0.000 1.189 139 I CA 0.552 61.423 61.300 -0.716 0.000 1.462 139 I CB 0.476 37.718 38.000 -1.264 0.000 1.092 139 I HN 0.242 nan 8.210 nan 0.000 0.442 140 V N 0.886 120.569 119.914 -0.384 0.000 2.255 140 V HA -0.270 3.850 4.120 0.000 0.000 0.243 140 V C 2.615 178.637 176.094 -0.119 0.000 1.038 140 V CA 2.427 64.625 62.300 -0.171 0.000 1.008 140 V CB -1.204 30.582 31.823 -0.060 0.000 0.645 140 V HN 0.601 nan 8.190 nan 0.000 0.449 141 T N -1.477 113.010 114.554 -0.110 0.000 2.788 141 T HA -0.184 4.166 4.350 0.000 0.000 0.268 141 T C 1.580 176.238 174.700 -0.070 0.000 1.044 141 T CA 1.393 63.452 62.100 -0.068 0.000 1.139 141 T CB -0.301 68.533 68.868 -0.056 0.000 0.867 141 T HN 0.439 nan 8.240 nan 0.000 0.454 142 E N 0.162 120.282 120.200 -0.134 0.000 2.371 142 E HA 0.239 4.589 4.350 0.000 0.000 0.194 142 E C 1.509 178.015 176.600 -0.156 0.000 1.012 142 E CA 0.397 56.714 56.400 -0.139 0.000 0.860 142 E CB 0.352 29.949 29.700 -0.171 0.000 0.811 142 E HN 0.472 nan 8.360 nan 0.000 0.502 143 L N -2.357 118.765 121.223 -0.168 0.000 1.998 143 L HA 0.122 4.463 4.340 0.000 0.000 0.194 143 L C 1.084 178.051 176.870 0.162 0.000 1.198 143 L CA 0.401 55.198 54.840 -0.072 0.000 1.134 143 L CB -0.382 41.481 42.059 -0.328 0.000 2.366 143 L HN -0.199 nan 8.230 nan 0.000 0.504 144 F N 1.313 121.241 119.950 -0.036 0.000 2.407 144 F HA 0.109 4.636 4.527 -0.000 0.000 0.299 144 F C 2.365 178.151 175.800 -0.024 0.000 1.097 144 F CA 1.278 59.255 58.000 -0.040 0.000 1.422 144 F CB -0.707 38.239 39.000 -0.091 0.000 1.067 144 F HN 0.225 nan 8.300 nan 0.000 0.539 145 K N 0.914 121.404 120.400 0.149 0.000 2.029 145 K HA -0.020 4.300 4.320 0.000 0.000 0.205 145 K C -0.668 175.963 176.600 0.052 0.000 1.042 145 K CA 0.793 57.121 56.287 0.069 0.000 0.949 145 K CB -1.056 31.460 32.500 0.028 0.000 0.740 145 K HN -0.001 nan 8.250 nan 0.000 0.442 146 P HA -0.169 nan 4.420 nan 0.000 0.218 146 P C 1.575 178.831 177.300 -0.074 0.000 1.149 146 P CA 0.886 64.006 63.100 0.033 0.000 0.817 146 P CB -0.045 31.759 31.700 0.173 0.000 0.785 147 L N 1.932 123.196 121.223 0.068 0.000 1.971 147 L HA -0.078 4.262 4.340 0.000 0.000 0.215 147 L C -0.841 175.969 176.870 -0.101 0.000 1.072 147 L CA 2.915 57.742 54.840 -0.023 0.000 0.758 147 L CB -2.539 39.651 42.059 0.219 0.000 0.889 147 L HN 0.004 nan 8.230 nan 0.000 0.433 148 P HA -0.127 nan 4.420 nan 0.000 0.222 148 P C 1.895 179.140 177.300 -0.093 0.000 1.147 148 P CA 1.529 64.597 63.100 -0.053 0.000 0.790 148 P CB -0.127 31.556 31.700 -0.029 0.000 0.780 149 S N -0.764 114.859 115.700 -0.127 0.000 2.383 149 S HA -0.100 4.370 4.470 0.000 0.000 0.227 149 S C 1.917 176.393 174.600 -0.206 0.000 1.026 149 S CA 1.074 59.195 58.200 -0.131 0.000 0.981 149 S CB -0.788 62.313 63.200 -0.165 0.000 0.818 149 S HN -0.004 nan 8.310 nan 0.000 0.472 150 M N 0.433 119.807 119.600 -0.377 0.000 2.159 150 M HA -0.056 4.424 4.480 0.000 0.000 0.263 150 M C 2.059 177.957 176.300 -0.671 0.000 1.063 150 M CA 1.198 56.041 55.300 -0.761 0.000 1.110 150 M CB -0.436 31.776 32.600 -0.647 0.000 1.374 150 M HN 0.192 nan 8.290 nan 0.000 0.411 151 V N -0.526 119.218 119.914 -0.283 0.000 2.379 151 V HA -0.169 3.951 4.120 0.000 0.000 0.245 151 V C 2.353 178.513 176.094 0.110 0.000 1.044 151 V CA 1.317 63.587 62.300 -0.049 0.000 1.036 151 V CB -0.522 31.324 31.823 0.038 0.000 0.664 151 V HN 0.261 nan 8.190 nan 0.000 0.453 152 V N 0.547 120.485 119.914 0.040 0.000 2.332 152 V HA -0.294 3.826 4.120 0.000 0.000 0.248 152 V C 2.753 178.878 176.094 0.053 0.000 1.055 152 V CA 2.109 64.475 62.300 0.109 0.000 1.038 152 V CB -1.166 30.725 31.823 0.113 0.000 0.651 152 V HN 0.562 nan 8.190 nan 0.000 0.450 153 A N -0.781 121.957 122.820 -0.138 0.000 1.883 153 A HA -0.324 3.996 4.320 0.000 0.000 0.217 153 A C 2.251 179.701 177.584 -0.222 0.000 1.186 153 A CA 2.159 53.905 52.037 -0.486 0.000 0.624 153 A CB -0.993 17.402 19.000 -1.009 0.000 0.822 153 A HN 0.737 nan 8.150 nan 0.000 0.444 154 H N -2.100 116.798 119.070 -0.286 0.000 2.319 154 H HA -0.213 4.343 4.556 0.000 0.000 0.299 154 H C 1.819 177.072 175.328 -0.126 0.000 1.092 154 H CA 2.332 58.338 56.048 -0.071 0.000 1.302 154 H CB -0.191 29.502 29.762 -0.115 0.000 1.373 154 H HN 0.592 nan 8.280 nan 0.000 0.497 155 Y N 0.400 120.616 120.300 -0.139 0.000 2.509 155 Y HA -0.038 4.512 4.550 -0.000 0.000 0.293 155 Y C 2.464 178.275 175.900 -0.147 0.000 1.133 155 Y CA 0.535 58.494 58.100 -0.235 0.000 1.283 155 Y CB 0.175 38.540 38.460 -0.158 0.000 1.001 155 Y HN 0.166 nan 8.280 nan 0.000 0.555 156 L N -1.328 119.922 121.223 0.045 0.000 2.592 156 L HA 0.223 4.563 4.340 0.000 0.000 0.227 156 L C 1.512 178.456 176.870 0.123 0.000 1.127 156 L CA 0.506 55.408 54.840 0.104 0.000 0.884 156 L CB -0.352 41.758 42.059 0.086 0.000 1.065 156 L HN 0.324 nan 8.230 nan 0.000 0.457 157 G N 0.973 109.778 108.800 0.009 0.000 2.249 157 G HA2 -0.254 3.706 3.960 0.000 0.000 0.273 157 G HA3 -0.254 3.706 3.960 0.000 0.000 0.273 157 G C 0.195 175.170 174.900 0.124 0.000 1.036 157 G CA 0.139 45.255 45.100 0.026 0.000 0.824 157 G HN 0.134 nan 8.290 nan 0.000 0.504 158 V N 1.320 121.330 119.914 0.158 0.000 2.470 158 V HA 0.267 4.387 4.120 0.000 0.000 0.276 158 V C -1.121 175.162 176.094 0.315 0.000 1.040 158 V CA -1.140 61.281 62.300 0.202 0.000 1.008 158 V CB 1.074 32.874 31.823 -0.039 0.000 0.990 158 V HN 0.167 nan 8.190 nan 0.000 0.477 159 P HA 0.021 nan 4.420 nan 0.000 0.266 159 P C 0.903 178.062 177.300 -0.235 0.000 1.195 159 P CA 0.164 63.268 63.100 0.008 0.000 0.768 159 P CB 0.641 32.343 31.700 0.003 0.000 0.838 160 E N 2.692 122.511 120.200 -0.634 0.000 2.160 160 E HA -0.275 4.075 4.350 0.000 0.000 0.195 160 E C 1.534 177.654 176.600 -0.800 0.000 0.991 160 E CA 1.314 56.831 56.400 -1.471 0.000 0.810 160 E CB 0.015 28.985 29.700 -1.216 0.000 0.742 160 E HN 0.603 nan 8.360 nan 0.000 0.466 161 E N -0.156 119.812 120.200 -0.387 0.000 2.333 161 E HA -0.209 4.141 4.350 0.000 0.000 0.198 161 E C 0.637 177.173 176.600 -0.107 0.000 1.007 161 E CA 1.294 57.576 56.400 -0.196 0.000 0.845 161 E CB 0.049 29.678 29.700 -0.119 0.000 0.766 161 E HN 0.213 nan 8.360 nan 0.000 0.507 162 D N -0.763 119.596 120.400 -0.070 0.000 2.395 162 D HA 0.015 4.655 4.640 0.000 0.000 0.213 162 D C 0.621 176.950 176.300 0.049 0.000 1.110 162 D CA -0.151 53.836 54.000 -0.021 0.000 0.835 162 D CB -0.139 40.670 40.800 0.016 0.000 0.965 162 D HN 0.292 nan 8.370 nan 0.000 0.505 163 W N 1.614 122.839 121.300 -0.126 0.000 2.388 163 W HA -0.076 4.584 4.660 -0.000 0.000 0.294 163 W C 2.121 178.570 176.519 -0.118 0.000 1.212 163 W CA 0.752 58.048 57.345 -0.082 0.000 1.271 163 W CB -1.249 28.174 29.460 -0.063 0.000 1.126 163 W HN -0.051 nan 8.180 nan 0.000 0.535 164 T N -0.229 114.370 114.554 0.075 0.000 2.708 164 T HA -0.274 4.076 4.350 0.000 0.000 0.266 164 T C 1.751 176.321 174.700 -0.216 0.000 1.037 164 T CA 1.864 63.934 62.100 -0.049 0.000 1.146 164 T CB -0.353 68.493 68.868 -0.036 0.000 0.865 164 T HN 0.210 nan 8.240 nan 0.000 0.435 165 Q N -0.342 119.268 119.800 -0.318 0.000 2.084 165 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 165 Q C 2.052 177.271 176.000 -1.301 0.000 0.978 165 Q CA 1.378 56.785 55.803 -0.660 0.000 0.844 165 Q CB -0.262 28.133 28.738 -0.572 0.000 0.898 165 Q HN 0.554 nan 8.270 nan 0.000 0.426 166 F N 1.317 120.590 119.950 -1.130 0.000 2.186 166 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 166 F C 1.688 177.193 175.800 -0.492 0.000 1.090 166 F CA 1.941 59.375 58.000 -0.943 0.000 1.307 166 F CB -0.331 38.380 39.000 -0.483 0.000 1.019 166 F HN 0.187 nan 8.300 nan 0.000 0.489 167 D N -0.244 119.915 120.400 -0.401 0.000 2.178 167 D HA -0.105 4.535 4.640 0.000 0.000 0.201 167 D C 2.479 178.579 176.300 -0.332 0.000 0.980 167 D CA 1.471 55.258 54.000 -0.354 0.000 0.842 167 D CB -0.666 40.025 40.800 -0.182 0.000 0.948 167 D HN 0.354 nan 8.370 nan 0.000 0.472 168 G N 0.016 108.594 108.800 -0.370 0.000 2.446 168 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 168 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 168 G C 1.226 176.071 174.900 -0.091 0.000 1.168 168 G CA 0.879 45.839 45.100 -0.232 0.000 0.771 168 G HN 0.277 nan 8.290 nan 0.000 0.551 169 W N 1.123 122.323 121.300 -0.168 0.000 2.358 169 W HA 0.011 4.671 4.660 0.000 0.000 0.303 169 W C 2.738 179.109 176.519 -0.247 0.000 1.208 169 W CA 1.279 58.527 57.345 -0.162 0.000 1.274 169 W CB -1.617 27.758 29.460 -0.141 0.000 1.138 169 W HN 0.132 nan 8.180 nan 0.000 0.515 170 T N 0.976 115.395 114.554 -0.225 0.000 2.652 170 T HA -0.217 4.133 4.350 0.000 0.000 0.267 170 T C 1.861 176.452 174.700 -0.182 0.000 1.039 170 T CA 1.955 63.857 62.100 -0.330 0.000 1.153 170 T CB -0.271 68.275 68.868 -0.537 0.000 0.863 170 T HN 0.028 nan 8.240 nan 0.000 0.428 171 Q N 0.754 120.469 119.800 -0.141 0.000 2.124 171 Q HA 0.049 4.389 4.340 0.000 0.000 0.202 171 Q C 2.686 178.663 176.000 -0.039 0.000 0.977 171 Q CA 1.473 57.228 55.803 -0.081 0.000 0.850 171 Q CB -0.891 27.807 28.738 -0.066 0.000 0.901 171 Q HN 0.583 nan 8.270 nan 0.000 0.429 172 A N 1.023 123.835 122.820 -0.012 0.000 1.883 172 A HA -0.178 4.142 4.320 0.000 0.000 0.217 172 A C 2.225 179.818 177.584 0.016 0.000 1.186 172 A CA 1.424 53.474 52.037 0.022 0.000 0.624 172 A CB -0.758 18.280 19.000 0.064 0.000 0.822 172 A HN 0.319 nan 8.150 nan 0.000 0.444 173 I N -0.539 120.024 120.570 -0.012 0.000 2.252 173 I HA -0.202 3.968 4.170 0.000 0.000 0.245 173 I C 2.355 178.449 176.117 -0.039 0.000 1.102 173 I CA 1.071 62.353 61.300 -0.030 0.000 1.385 173 I CB -0.304 37.592 38.000 -0.173 0.000 1.064 173 I HN 0.158 nan 8.210 nan 0.000 0.414 174 V N 1.064 120.936 119.914 -0.069 0.000 2.343 174 V HA -0.318 3.802 4.120 0.000 0.000 0.247 174 V C 2.718 178.811 176.094 -0.000 0.000 1.051 174 V CA 2.054 64.326 62.300 -0.045 0.000 1.036 174 V CB -1.084 30.702 31.823 -0.062 0.000 0.654 174 V HN 0.501 nan 8.190 nan 0.000 0.451 175 A N 0.129 122.952 122.820 0.005 0.000 1.858 175 A HA -0.135 4.185 4.320 0.000 0.000 0.216 175 A C 2.420 180.030 177.584 0.043 0.000 1.190 175 A CA 2.152 54.205 52.037 0.026 0.000 0.617 175 A CB -0.917 18.096 19.000 0.022 0.000 0.827 175 A HN 0.595 nan 8.150 nan 0.000 0.443 176 A N -0.370 122.478 122.820 0.046 0.000 2.019 176 A HA -0.186 4.134 4.320 0.000 0.000 0.219 176 A C 1.844 179.472 177.584 0.073 0.000 1.164 176 A CA 2.019 54.093 52.037 0.062 0.000 0.644 176 A CB -0.656 18.388 19.000 0.072 0.000 0.805 176 A HN 0.659 nan 8.150 nan 0.000 0.449 177 N N -1.128 117.615 118.700 0.071 0.000 2.325 177 N HA 0.237 4.977 4.740 0.000 0.000 0.182 177 N C 1.446 177.010 175.510 0.090 0.000 1.088 177 N CA 0.951 54.051 53.050 0.083 0.000 0.879 177 N CB -0.115 38.416 38.487 0.073 0.000 0.983 177 N HN 0.293 nan 8.380 nan 0.000 0.471 178 A N 0.656 123.530 122.820 0.089 0.000 1.826 178 A HA 0.329 4.649 4.320 0.000 0.000 0.214 178 A C 1.419 179.091 177.584 0.147 0.000 1.212 178 A CA 1.553 53.658 52.037 0.115 0.000 0.605 178 A CB -1.309 17.753 19.000 0.103 0.000 0.861 178 A HN 0.200 nan 8.150 nan 0.000 0.447 186 A N 0.576 123.439 122.820 0.072 0.000 3.106 186 A HA 0.596 4.916 4.320 0.000 0.000 0.227 186 A C 1.267 178.897 177.584 0.077 0.000 0.920 186 A CA -0.175 51.909 52.037 0.079 0.000 1.088 186 A CB -0.390 18.668 19.000 0.097 0.000 1.233 186 A HN 0.159 nan 8.150 nan 0.000 0.503 187 L N -0.876 120.380 121.223 0.054 0.000 2.083 187 L HA -0.146 4.194 4.340 0.000 0.000 0.209 187 L C 1.947 178.831 176.870 0.023 0.000 1.083 187 L CA 1.289 56.152 54.840 0.038 0.000 0.752 187 L CB -0.201 41.872 42.059 0.025 0.000 0.899 187 L HN 0.389 nan 8.230 nan 0.000 0.433 188 D N 0.182 120.597 120.400 0.025 0.000 2.097 188 D HA -0.164 4.476 4.640 0.000 0.000 0.195 188 D C 2.233 178.516 176.300 -0.028 0.000 0.989 188 D CA 1.573 55.578 54.000 0.008 0.000 0.827 188 D CB -0.019 40.802 40.800 0.035 0.000 0.966 188 D HN 0.300 nan 8.370 nan 0.000 0.456 189 A N 0.524 123.354 122.820 0.017 0.000 1.902 189 A HA -0.148 4.172 4.320 0.000 0.000 0.217 189 A C 2.547 180.101 177.584 -0.050 0.000 1.181 189 A CA 1.448 53.482 52.037 -0.005 0.000 0.623 189 A CB -0.781 18.290 19.000 0.118 0.000 0.818 189 A HN 0.155 nan 8.150 nan 0.000 0.443 190 V N -0.060 119.895 119.914 0.069 0.000 2.332 190 V HA -0.204 3.916 4.120 0.000 0.000 0.248 190 V C 2.773 178.882 176.094 0.025 0.000 1.055 190 V CA 2.051 64.440 62.300 0.147 0.000 1.038 190 V CB -1.517 30.394 31.823 0.147 0.000 0.651 190 V HN 0.610 nan 8.190 nan 0.000 0.450 191 G N -1.002 107.771 108.800 -0.044 0.000 2.403 191 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 191 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 191 G C 1.841 176.640 174.900 -0.169 0.000 1.154 191 G CA 0.988 46.045 45.100 -0.071 0.000 0.784 191 G HN 0.487 nan 8.290 nan 0.000 0.538 192 S N 0.004 115.502 115.700 -0.337 0.000 2.370 192 S HA -0.121 4.349 4.470 0.000 0.000 0.226 192 S C 2.241 176.319 174.600 -0.869 0.000 1.033 192 S CA 1.554 59.355 58.200 -0.665 0.000 1.011 192 S CB -0.248 62.272 63.200 -1.132 0.000 0.852 192 S HN 0.423 nan 8.310 nan 0.000 0.457 193 M N -0.035 119.155 119.600 -0.682 0.000 2.156 193 M HA -0.029 4.451 4.480 0.000 0.000 0.264 193 M C 1.816 178.235 176.300 0.198 0.000 1.067 193 M CA 1.289 56.468 55.300 -0.202 0.000 1.131 193 M CB -0.089 32.637 32.600 0.210 0.000 1.368 193 M HN 0.210 nan 8.290 nan 0.000 0.416 194 M N 0.092 119.768 119.600 0.127 0.000 2.229 194 M HA -0.008 4.472 4.480 0.000 0.000 0.264 194 M C 2.182 178.555 176.300 0.122 0.000 1.063 194 M CA 1.651 57.055 55.300 0.173 0.000 1.114 194 M CB -1.093 31.567 32.600 0.101 0.000 1.387 194 M HN 0.397 nan 8.290 nan 0.000 0.420 195 A N -1.543 121.293 122.820 0.027 0.000 1.898 195 A HA -0.202 4.118 4.320 0.000 0.000 0.216 195 A C 2.185 179.791 177.584 0.037 0.000 1.181 195 A CA 1.382 53.429 52.037 0.017 0.000 0.620 195 A CB -1.093 17.894 19.000 -0.022 0.000 0.819 195 A HN 0.531 nan 8.150 nan 0.000 0.442 196 Y N -0.708 119.523 120.300 -0.115 0.000 2.133 196 Y HA -0.187 4.363 4.550 0.000 0.000 0.287 196 Y C 1.920 177.745 175.900 -0.125 0.000 1.134 196 Y CA 2.012 60.038 58.100 -0.123 0.000 1.133 196 Y CB -0.407 37.956 38.460 -0.162 0.000 0.987 196 Y HN 0.259 nan 8.280 nan 0.000 0.502 197 F N 0.346 120.435 119.950 0.232 0.000 2.234 197 F HA -0.174 4.353 4.527 0.000 0.000 0.299 197 F C 2.720 178.544 175.800 0.039 0.000 1.087 197 F CA 1.767 59.854 58.000 0.145 0.000 1.340 197 F CB -1.206 37.947 39.000 0.256 0.000 1.031 197 F HN 0.191 nan 8.300 nan 0.000 0.500 198 T N -2.534 112.129 114.554 0.181 0.000 2.720 198 T HA -0.132 4.218 4.350 0.000 0.000 0.268 198 T C 2.423 177.136 174.700 0.021 0.000 1.037 198 T CA 1.293 63.452 62.100 0.097 0.000 1.144 198 T CB -1.316 67.594 68.868 0.069 0.000 0.864 198 T HN 0.296 nan 8.240 nan 0.000 0.444 199 G N 1.502 110.269 108.800 -0.055 0.000 2.421 199 G HA2 -0.102 3.858 3.960 0.000 0.000 0.216 199 G HA3 -0.102 3.858 3.960 0.000 0.000 0.216 199 G C 1.468 176.281 174.900 -0.145 0.000 1.171 199 G CA 0.936 45.965 45.100 -0.118 0.000 0.775 199 G HN 0.462 nan 8.290 nan 0.000 0.543 200 L N 0.784 121.870 121.223 -0.228 0.000 2.083 200 L HA 0.077 4.417 4.340 0.000 0.000 0.209 200 L C 2.708 179.578 176.870 -0.001 0.000 1.083 200 L CA 1.229 55.974 54.840 -0.159 0.000 0.752 200 L CB -0.400 41.547 42.059 -0.186 0.000 0.899 200 L HN 0.283 nan 8.230 nan 0.000 0.433 201 I N -0.625 119.985 120.570 0.067 0.000 2.179 201 I HA -0.302 3.868 4.170 0.000 0.000 0.242 201 I C 2.487 178.622 176.117 0.030 0.000 1.088 201 I CA 1.548 62.896 61.300 0.080 0.000 1.357 201 I CB -0.317 37.749 38.000 0.110 0.000 1.051 201 I HN 0.324 nan 8.210 nan 0.000 0.409 202 E N 1.368 121.575 120.200 0.011 0.000 2.085 202 E HA -0.279 4.071 4.350 0.000 0.000 0.194 202 E C 2.283 178.874 176.600 -0.016 0.000 0.994 202 E CA 1.526 57.924 56.400 -0.003 0.000 0.801 202 E CB -0.206 29.488 29.700 -0.010 0.000 0.743 202 E HN 0.208 nan 8.360 nan 0.000 0.453 203 R N -0.277 120.205 120.500 -0.030 0.000 2.081 203 R HA -0.085 4.255 4.340 0.000 0.000 0.235 203 R C 1.838 178.122 176.300 -0.027 0.000 1.131 203 R CA 1.241 57.319 56.100 -0.035 0.000 0.960 203 R CB -0.037 30.230 30.300 -0.055 0.000 0.856 203 R HN 0.047 nan 8.270 nan 0.000 0.436 204 R N 0.586 121.075 120.500 -0.018 0.000 2.328 204 R HA -0.050 4.290 4.340 0.000 0.000 0.207 204 R C 1.935 178.218 176.300 -0.027 0.000 1.056 204 R CA 0.696 56.783 56.100 -0.022 0.000 1.016 204 R CB -0.433 29.863 30.300 -0.007 0.000 0.872 204 R HN 0.343 nan 8.270 nan 0.000 0.471 205 R N -0.245 120.244 120.500 -0.019 0.000 2.148 205 R HA -0.071 4.269 4.340 0.000 0.000 0.227 205 R C 1.528 177.812 176.300 -0.026 0.000 1.103 205 R CA 1.886 57.974 56.100 -0.020 0.000 0.983 205 R CB 0.052 30.344 30.300 -0.012 0.000 0.874 205 R HN 0.336 nan 8.270 nan 0.000 0.451 206 T N -3.965 110.572 114.554 -0.027 0.000 2.975 206 T HA 0.170 4.520 4.350 0.000 0.000 0.261 206 T C 0.503 175.183 174.700 -0.033 0.000 0.984 206 T CA -0.314 61.769 62.100 -0.028 0.000 0.911 206 T CB 0.574 69.428 68.868 -0.023 0.000 1.127 206 T HN 0.059 nan 8.240 nan 0.000 0.514 207 E N 2.948 123.126 120.200 -0.037 0.000 3.898 207 E HA 0.270 4.620 4.350 0.000 0.000 0.219 207 E C -2.810 173.759 176.600 -0.051 0.000 1.207 207 E CA -1.879 54.496 56.400 -0.041 0.000 1.240 207 E CB 1.176 30.855 29.700 -0.036 0.000 1.239 207 E HN 0.421 nan 8.360 nan 0.000 0.422 208 P HA 0.154 nan 4.420 nan 0.000 0.275 208 P C -0.513 176.722 177.300 -0.109 0.000 1.227 208 P CA 0.076 63.118 63.100 -0.096 0.000 0.781 208 P CB 1.670 33.301 31.700 -0.116 0.000 0.906 209 A N 2.328 125.070 122.820 -0.131 0.000 3.184 209 A HA 0.493 4.813 4.320 0.000 0.000 0.206 209 A C 0.442 177.896 177.584 -0.215 0.000 1.262 209 A CA -0.291 51.666 52.037 -0.133 0.000 0.891 209 A CB 0.072 19.017 19.000 -0.092 0.000 1.526 209 A HN 0.407 nan 8.150 nan 0.000 0.508 210 D N 0.681 120.990 120.400 -0.152 0.000 2.363 210 D HA 0.085 4.725 4.640 0.000 0.000 0.214 210 D C -0.297 176.017 176.300 0.022 0.000 1.093 210 D CA 0.067 54.012 54.000 -0.092 0.000 0.837 210 D CB 0.009 40.811 40.800 0.003 0.000 0.948 210 D HN 0.630 nan 8.370 nan 0.000 0.507 211 D N -0.265 120.090 120.400 -0.074 0.000 2.411 211 D HA 0.184 4.824 4.640 0.000 0.000 0.251 211 D C 1.156 177.500 176.300 0.072 0.000 1.201 211 D CA -0.540 53.414 54.000 -0.077 0.000 0.996 211 D CB 1.511 42.230 40.800 -0.135 0.000 1.101 211 D HN -0.117 nan 8.370 nan 0.000 0.504 212 A N 0.613 123.443 122.820 0.017 0.000 1.933 212 A HA -0.108 4.212 4.320 0.000 0.000 0.218 212 A C 2.368 179.988 177.584 0.060 0.000 1.175 212 A CA 0.939 53.011 52.037 0.060 0.000 0.628 212 A CB -0.697 18.414 19.000 0.185 0.000 0.814 212 A HN 0.649 nan 8.150 nan 0.000 0.444 213 I N -0.549 120.088 120.570 0.113 0.000 2.233 213 I HA -0.196 3.974 4.170 0.000 0.000 0.243 213 I C 2.699 178.837 176.117 0.035 0.000 1.093 213 I CA 1.333 62.697 61.300 0.106 0.000 1.380 213 I CB -0.366 37.739 38.000 0.175 0.000 1.067 213 I HN 0.242 nan 8.210 nan 0.000 0.413 214 S N -0.231 115.469 115.700 -0.001 0.000 2.365 214 S HA -0.250 4.220 4.470 0.000 0.000 0.225 214 S C 1.958 176.488 174.600 -0.116 0.000 1.039 214 S CA 1.312 59.464 58.200 -0.081 0.000 1.033 214 S CB -0.578 62.531 63.200 -0.152 0.000 0.887 214 S HN 0.441 nan 8.310 nan 0.000 0.447 215 H N 0.821 119.845 119.070 -0.076 0.000 2.353 215 H HA 0.031 4.587 4.556 0.000 0.000 0.300 215 H C 2.208 177.464 175.328 -0.120 0.000 1.090 215 H CA 1.200 57.190 56.048 -0.096 0.000 1.327 215 H CB -0.413 29.284 29.762 -0.108 0.000 1.383 215 H HN 0.304 nan 8.280 nan 0.000 0.508 216 L N -0.031 121.170 121.223 -0.036 0.000 2.046 216 L HA -0.165 4.175 4.340 0.000 0.000 0.208 216 L C 2.712 179.547 176.870 -0.058 0.000 1.077 216 L CA 0.711 55.480 54.840 -0.118 0.000 0.747 216 L CB -0.328 41.624 42.059 -0.178 0.000 0.896 216 L HN 0.053 nan 8.230 nan 0.000 0.432 217 V N -0.093 119.802 119.914 -0.031 0.000 2.307 217 V HA -0.266 3.854 4.120 0.000 0.000 0.245 217 V C 2.715 178.790 176.094 -0.032 0.000 1.045 217 V CA 1.747 64.035 62.300 -0.020 0.000 1.024 217 V CB -0.894 30.923 31.823 -0.009 0.000 0.651 217 V HN 0.483 nan 8.190 nan 0.000 0.449 218 A N -0.059 122.731 122.820 -0.050 0.000 2.024 218 A HA -0.075 4.245 4.320 0.000 0.000 0.220 218 A C 2.190 179.755 177.584 -0.032 0.000 1.164 218 A CA 1.897 53.903 52.037 -0.052 0.000 0.643 218 A CB -0.542 18.404 19.000 -0.090 0.000 0.806 218 A HN 0.610 nan 8.150 nan 0.000 0.451 219 A N -2.167 120.636 122.820 -0.029 0.000 2.251 219 A HA 0.429 4.750 4.320 0.000 0.000 0.209 219 A C 1.712 179.279 177.584 -0.028 0.000 1.187 219 A CA 1.149 53.169 52.037 -0.029 0.000 0.823 219 A CB -0.714 18.258 19.000 -0.047 0.000 0.846 219 A HN 1.830 nan 8.150 nan 0.000 0.486 220 G N -1.636 107.151 108.800 -0.023 0.000 2.176 220 G HA2 -0.191 3.769 3.960 0.000 0.000 0.232 220 G HA3 -0.191 3.769 3.960 0.000 0.000 0.232 220 G C 0.163 175.061 174.900 -0.003 0.000 0.986 220 G CA -0.031 45.062 45.100 -0.012 0.000 0.643 220 G HN 0.742 nan 8.290 nan 0.000 0.522 221 V N 0.895 120.805 119.914 -0.007 0.000 2.529 221 V HA 0.459 4.579 4.120 0.000 0.000 0.292 221 V C 1.900 178.013 176.094 0.033 0.000 1.028 221 V CA 1.565 63.876 62.300 0.018 0.000 1.074 221 V CB 0.555 32.387 31.823 0.015 0.000 0.958 221 V HN 1.949 nan 8.190 nan 0.000 0.481 222 G N 3.770 112.594 108.800 0.041 0.000 2.253 222 G HA2 -0.168 3.792 3.960 0.000 0.000 0.251 222 G HA3 -0.168 3.792 3.960 0.000 0.000 0.251 222 G C 0.544 175.459 174.900 0.024 0.000 0.998 222 G CA 0.258 45.381 45.100 0.039 0.000 0.621 222 G HN 1.508 nan 8.290 nan 0.000 0.524 223 A N 0.961 123.790 122.820 0.016 0.000 2.466 223 A HA 0.531 4.851 4.320 0.000 0.000 0.238 223 A C 0.995 178.585 177.584 0.009 0.000 1.074 223 A CA 1.320 53.362 52.037 0.009 0.000 0.774 223 A CB -0.256 18.746 19.000 0.003 0.000 1.015 223 A HN 2.140 nan 8.150 nan 0.000 0.498 224 D N -0.845 119.559 120.400 0.006 0.000 2.803 224 D HA 0.061 4.701 4.640 0.000 0.000 0.233 224 D C 0.777 177.081 176.300 0.007 0.000 1.182 224 D CA 1.519 55.523 54.000 0.005 0.000 0.726 224 D CB -1.823 38.979 40.800 0.003 0.000 0.987 224 D HN 2.215 nan 8.370 nan 0.000 0.412 225 G N 0.972 109.778 108.800 0.009 0.000 2.187 225 G HA2 -0.367 3.593 3.960 0.000 0.000 0.261 225 G HA3 -0.367 3.593 3.960 0.000 0.000 0.261 225 G C 0.104 175.011 174.900 0.012 0.000 1.000 225 G CA 0.247 45.353 45.100 0.010 0.000 0.718 225 G HN 0.964 nan 8.290 nan 0.000 0.519 226 D N 0.738 121.147 120.400 0.014 0.000 2.508 226 D HA 0.377 5.017 4.640 0.000 0.000 0.224 226 D C 1.958 178.271 176.300 0.022 0.000 1.171 226 D CA 0.708 54.718 54.000 0.017 0.000 1.006 226 D CB 0.009 40.820 40.800 0.019 0.000 1.073 226 D HN 0.294 nan 8.370 nan 0.000 0.513 227 T N 0.495 115.060 114.554 0.019 0.000 2.867 227 T HA -0.132 4.218 4.350 0.000 0.000 0.268 227 T C 1.934 176.648 174.700 0.023 0.000 1.057 227 T CA 0.885 62.998 62.100 0.022 0.000 1.136 227 T CB -0.207 68.671 68.868 0.017 0.000 0.874 227 T HN 0.235 nan 8.240 nan 0.000 0.466 228 A N 1.670 124.501 122.820 0.018 0.000 1.908 228 A HA 0.211 4.531 4.320 0.000 0.000 0.218 228 A C 2.729 180.330 177.584 0.029 0.000 1.181 228 A CA 1.781 53.826 52.037 0.013 0.000 0.627 228 A CB -1.657 17.346 19.000 0.004 0.000 0.818 228 A HN 0.644 nan 8.150 nan 0.000 0.445 229 G N -1.092 107.734 108.800 0.043 0.000 2.421 229 G HA2 -0.166 3.794 3.960 0.000 0.000 0.216 229 G HA3 -0.166 3.794 3.960 0.000 0.000 0.216 229 G C 1.585 176.540 174.900 0.091 0.000 1.171 229 G CA 1.662 46.806 45.100 0.073 0.000 0.775 229 G HN 0.432 nan 8.290 nan 0.000 0.543 230 T N 1.591 116.187 114.554 0.070 0.000 2.746 230 T HA -0.067 4.283 4.350 0.000 0.000 0.267 230 T C 2.452 177.205 174.700 0.089 0.000 1.039 230 T CA 1.091 63.239 62.100 0.081 0.000 1.142 230 T CB -0.258 68.647 68.868 0.062 0.000 0.866 230 T HN 0.172 nan 8.240 nan 0.000 0.444 231 L N 1.675 122.934 121.223 0.060 0.000 2.042 231 L HA -0.153 4.187 4.340 0.000 0.000 0.210 231 L C 2.927 179.827 176.870 0.050 0.000 1.076 231 L CA 1.575 56.441 54.840 0.044 0.000 0.749 231 L CB -0.896 41.170 42.059 0.012 0.000 0.893 231 L HN 0.388 nan 8.230 nan 0.000 0.432 232 S N 0.024 115.754 115.700 0.051 0.000 2.402 232 S HA -0.131 4.339 4.470 0.000 0.000 0.229 232 S C 1.919 176.630 174.600 0.186 0.000 1.021 232 S CA 0.934 59.143 58.200 0.016 0.000 0.974 232 S CB -0.629 62.552 63.200 -0.032 0.000 0.800 232 S HN 0.396 nan 8.310 nan 0.000 0.484 233 I N 1.410 122.137 120.570 0.261 0.000 2.252 233 I HA -0.129 4.041 4.170 0.000 0.000 0.245 233 I C 2.449 178.732 176.117 0.277 0.000 1.102 233 I CA 1.108 62.604 61.300 0.327 0.000 1.385 233 I CB -0.526 37.609 38.000 0.224 0.000 1.064 233 I HN 0.271 nan 8.210 nan 0.000 0.414 234 L N 0.826 122.157 121.223 0.181 0.000 2.042 234 L HA -0.222 4.118 4.340 0.000 0.000 0.210 234 L C 2.877 179.837 176.870 0.148 0.000 1.076 234 L CA 1.481 56.409 54.840 0.147 0.000 0.749 234 L CB -0.782 41.350 42.059 0.122 0.000 0.893 234 L HN 0.249 nan 8.230 nan 0.000 0.432 235 A N -0.350 122.545 122.820 0.126 0.000 1.933 235 A HA -0.253 4.067 4.320 0.000 0.000 0.218 235 A C 2.171 179.872 177.584 0.194 0.000 1.175 235 A CA 1.409 53.508 52.037 0.104 0.000 0.628 235 A CB -0.784 18.225 19.000 0.014 0.000 0.814 235 A HN 0.420 nan 8.150 nan 0.000 0.444 236 F N 1.572 121.582 119.950 0.101 0.000 2.171 236 F HA -0.129 4.398 4.527 0.000 0.000 0.300 236 F C 2.331 178.199 175.800 0.113 0.000 1.090 236 F CA 2.150 60.246 58.000 0.160 0.000 1.293 236 F CB -0.744 38.452 39.000 0.327 0.000 1.013 236 F HN 0.198 nan 8.300 nan 0.000 0.486 237 T N 0.291 114.782 114.554 -0.105 0.000 2.788 237 T HA -0.212 4.138 4.350 0.000 0.000 0.268 237 T C 1.824 176.426 174.700 -0.163 0.000 1.044 237 T CA 1.698 63.605 62.100 -0.322 0.000 1.139 237 T CB -0.730 67.813 68.868 -0.542 0.000 0.867 237 T HN 0.286 nan 8.240 nan 0.000 0.454 238 F N 1.547 121.421 119.950 -0.126 0.000 2.186 238 F HA -0.105 4.422 4.527 0.000 0.000 0.299 238 F C 2.710 178.457 175.800 -0.088 0.000 1.090 238 F CA 1.052 59.014 58.000 -0.064 0.000 1.307 238 F CB -0.452 38.534 39.000 -0.024 0.000 1.019 238 F HN 0.073 nan 8.300 nan 0.000 0.489 239 T N 0.304 114.885 114.554 0.046 0.000 2.720 239 T HA -0.226 4.124 4.350 0.000 0.000 0.268 239 T C 2.071 176.684 174.700 -0.145 0.000 1.037 239 T CA 1.389 63.474 62.100 -0.025 0.000 1.144 239 T CB -0.152 68.730 68.868 0.022 0.000 0.864 239 T HN 0.103 nan 8.240 nan 0.000 0.444 240 M N 0.608 120.025 119.600 -0.306 0.000 2.132 240 M HA -0.013 4.467 4.480 0.000 0.000 0.263 240 M C 2.507 178.713 176.300 -0.157 0.000 1.065 240 M CA 1.109 56.248 55.300 -0.268 0.000 1.122 240 M CB -1.148 31.215 32.600 -0.396 0.000 1.365 240 M HN 0.146 nan 8.290 nan 0.000 0.411 241 V N 0.520 120.321 119.914 -0.189 0.000 2.358 241 V HA -0.214 3.906 4.120 0.000 0.000 0.246 241 V C 2.568 178.535 176.094 -0.211 0.000 1.047 241 V CA 2.234 64.409 62.300 -0.207 0.000 1.035 241 V CB -1.327 30.295 31.823 -0.335 0.000 0.658 241 V HN 0.605 nan 8.190 nan 0.000 0.452 242 T N -2.243 112.179 114.554 -0.220 0.000 3.023 242 T HA 0.046 4.396 4.350 0.000 0.000 0.266 242 T C 1.648 176.311 174.700 -0.062 0.000 1.093 242 T CA 1.210 63.231 62.100 -0.132 0.000 1.129 242 T CB 0.023 68.854 68.868 -0.063 0.000 0.899 242 T HN 0.472 nan 8.240 nan 0.000 0.491 243 G N 0.157 108.920 108.800 -0.061 0.000 2.850 243 G HA2 0.416 4.376 3.960 0.000 0.000 0.211 243 G HA3 0.416 4.376 3.960 0.000 0.000 0.211 243 G C 1.314 176.196 174.900 -0.029 0.000 1.124 243 G CA 0.177 45.259 45.100 -0.030 0.000 0.769 243 G HN 0.579 nan 8.290 nan 0.000 0.535 244 G N -0.180 108.590 108.800 -0.049 0.000 3.126 244 G HA2 0.121 4.081 3.960 0.000 0.000 0.224 244 G HA3 0.121 4.081 3.960 0.000 0.000 0.224 244 G C 1.036 175.915 174.900 -0.035 0.000 1.142 244 G CA -0.019 45.057 45.100 -0.039 0.000 0.759 244 G HN 0.220 nan 8.290 nan 0.000 0.550 245 N N 1.089 119.763 118.700 -0.044 0.000 2.765 245 N HA -0.031 4.709 4.740 0.000 0.000 0.230 245 N C 1.712 177.204 175.510 -0.030 0.000 1.022 245 N CA 1.074 54.096 53.050 -0.046 0.000 1.106 245 N CB -0.018 38.425 38.487 -0.074 0.000 1.527 245 N HN 0.244 nan 8.380 nan 0.000 0.507 246 D N 1.294 121.678 120.400 -0.026 0.000 2.178 246 D HA -0.139 4.501 4.640 0.000 0.000 0.201 246 D C 1.696 177.988 176.300 -0.013 0.000 0.980 246 D CA 1.851 55.843 54.000 -0.013 0.000 0.842 246 D CB -1.023 39.777 40.800 -0.000 0.000 0.948 246 D HN 0.346 nan 8.370 nan 0.000 0.472 247 T N -0.745 113.803 114.554 -0.010 0.000 2.674 247 T HA -0.149 4.202 4.350 0.000 0.000 0.265 247 T C 2.284 176.970 174.700 -0.022 0.000 1.039 247 T CA 1.653 63.747 62.100 -0.010 0.000 1.150 247 T CB -1.047 67.827 68.868 0.011 0.000 0.864 247 T HN 0.082 nan 8.240 nan 0.000 0.427 248 V N 2.135 122.038 119.914 -0.019 0.000 2.343 248 V HA -0.184 3.936 4.120 0.000 0.000 0.247 248 V C 3.052 179.097 176.094 -0.082 0.000 1.051 248 V CA 2.310 64.587 62.300 -0.039 0.000 1.036 248 V CB -1.394 30.413 31.823 -0.026 0.000 0.654 248 V HN 0.611 nan 8.190 nan 0.000 0.451 249 T N 0.260 114.785 114.554 -0.049 0.000 2.833 249 T HA -0.101 4.249 4.350 0.000 0.000 0.269 249 T C 1.885 176.545 174.700 -0.068 0.000 1.054 249 T CA 1.423 63.498 62.100 -0.040 0.000 1.135 249 T CB -0.523 68.352 68.868 0.012 0.000 0.869 249 T HN 0.629 nan 8.240 nan 0.000 0.466 250 G N 1.115 109.887 108.800 -0.046 0.000 2.402 250 G HA2 -0.155 3.805 3.960 0.000 0.000 0.216 250 G HA3 -0.155 3.805 3.960 0.000 0.000 0.216 250 G C 1.534 176.409 174.900 -0.042 0.000 1.162 250 G CA 0.701 45.791 45.100 -0.017 0.000 0.777 250 G HN 0.441 nan 8.290 nan 0.000 0.539 251 M N -0.043 119.505 119.600 -0.087 0.000 2.086 251 M HA 0.021 4.501 4.480 0.000 0.000 0.261 251 M C 2.462 178.640 176.300 -0.203 0.000 1.067 251 M CA 1.409 56.641 55.300 -0.113 0.000 1.116 251 M CB -0.204 32.335 32.600 -0.103 0.000 1.348 251 M HN 0.216 nan 8.290 nan 0.000 0.407 252 L N -0.501 120.498 121.223 -0.373 0.000 2.005 252 L HA -0.071 4.269 4.340 0.000 0.000 0.207 252 L C 2.729 179.175 176.870 -0.708 0.000 1.072 252 L CA 1.407 55.756 54.840 -0.819 0.000 0.744 252 L CB -1.439 39.713 42.059 -1.511 0.000 0.895 252 L HN 0.477 nan 8.230 nan 0.000 0.433 253 G N -0.475 108.106 108.800 -0.366 0.000 2.408 253 G HA2 -0.156 3.804 3.960 0.000 0.000 0.217 253 G HA3 -0.156 3.804 3.960 0.000 0.000 0.217 253 G C 1.575 176.480 174.900 0.010 0.000 1.150 253 G CA 0.688 45.794 45.100 0.010 0.000 0.776 253 G HN 0.493 nan 8.290 nan 0.000 0.542 254 G N 0.292 109.109 108.800 0.028 0.000 2.448 254 G HA2 -0.034 3.926 3.960 0.000 0.000 0.218 254 G HA3 -0.034 3.926 3.960 0.000 0.000 0.218 254 G C 1.975 176.957 174.900 0.135 0.000 1.135 254 G CA 1.165 46.377 45.100 0.187 0.000 0.784 254 G HN 0.396 nan 8.290 nan 0.000 0.543 255 S N 0.463 116.184 115.700 0.035 0.000 2.428 255 S HA -0.018 4.452 4.470 0.000 0.000 0.230 255 S C 2.444 177.113 174.600 0.115 0.000 1.014 255 S CA 0.643 58.867 58.200 0.040 0.000 0.957 255 S CB -0.142 63.035 63.200 -0.037 0.000 0.784 255 S HN 0.188 nan 8.310 nan 0.000 0.499 256 M N 1.350 121.030 119.600 0.133 0.000 2.080 256 M HA -0.036 4.444 4.480 0.000 0.000 0.260 256 M C -0.892 175.607 176.300 0.331 0.000 1.068 256 M CA 1.456 56.892 55.300 0.227 0.000 1.109 256 M CB -2.683 30.035 32.600 0.198 0.000 1.342 256 M HN 0.139 nan 8.290 nan 0.000 0.405 257 P HA -0.061 nan 4.420 nan 0.000 0.219 257 P C 1.991 179.453 177.300 0.270 0.000 1.150 257 P CA 1.109 64.384 63.100 0.293 0.000 0.814 257 P CB -0.208 31.652 31.700 0.266 0.000 0.787 258 L N -1.042 120.307 121.223 0.211 0.000 2.017 258 L HA -0.149 4.191 4.340 0.000 0.000 0.208 258 L C 2.726 179.683 176.870 0.145 0.000 1.073 258 L CA 1.424 56.351 54.840 0.144 0.000 0.745 258 L CB -1.031 41.083 42.059 0.091 0.000 0.894 258 L HN -0.082 nan 8.230 nan 0.000 0.432 259 L N -1.247 120.100 121.223 0.207 0.000 2.109 259 L HA -0.199 4.141 4.340 0.000 0.000 0.207 259 L C 2.652 179.648 176.870 0.211 0.000 1.086 259 L CA 0.898 55.873 54.840 0.226 0.000 0.760 259 L CB -0.659 41.603 42.059 0.338 0.000 0.910 259 L HN 0.296 nan 8.230 nan 0.000 0.437 260 H N 1.373 120.557 119.070 0.191 0.000 2.387 260 H HA -0.169 4.387 4.556 0.000 0.000 0.299 260 H C 2.264 177.575 175.328 -0.029 0.000 1.090 260 H CA 1.674 57.721 56.048 -0.003 0.000 1.332 260 H CB 0.095 29.913 29.762 0.094 0.000 1.386 260 H HN 0.226 nan 8.280 nan 0.000 0.516 261 R N -0.454 120.003 120.500 -0.071 0.000 2.313 261 R HA 0.101 4.441 4.340 0.000 0.000 0.199 261 R C -0.128 176.103 176.300 -0.116 0.000 0.958 261 R CA 0.245 56.262 56.100 -0.139 0.000 1.047 261 R CB 0.350 30.663 30.300 0.022 0.000 0.955 261 R HN 0.055 nan 8.270 nan 0.000 0.481 262 R N 1.086 121.533 120.500 -0.089 0.000 2.681 262 R HA 0.237 4.577 4.340 0.000 0.000 0.277 262 R C -2.246 174.020 176.300 -0.057 0.000 1.563 262 R CA -2.116 53.952 56.100 -0.053 0.000 1.673 262 R CB 1.326 31.619 30.300 -0.013 0.000 1.258 262 R HN 0.071 nan 8.270 nan 0.000 0.650 263 P HA -0.192 nan 4.420 nan 0.000 0.219 263 P C 0.884 178.162 177.300 -0.038 0.000 1.146 263 P CA 1.274 64.326 63.100 -0.080 0.000 0.808 263 P CB 0.270 31.908 31.700 -0.103 0.000 0.779 264 D N -0.450 119.930 120.400 -0.033 0.000 2.144 264 D HA -0.199 4.441 4.640 0.000 0.000 0.199 264 D C 1.646 177.942 176.300 -0.006 0.000 0.984 264 D CA 1.191 55.181 54.000 -0.017 0.000 0.834 264 D CB -0.679 40.110 40.800 -0.017 0.000 0.955 264 D HN 0.139 nan 8.370 nan 0.000 0.465 265 Q N 0.519 120.318 119.800 -0.003 0.000 2.096 265 Q HA 0.036 4.376 4.340 0.000 0.000 0.197 265 Q C 2.470 178.485 176.000 0.025 0.000 0.964 265 Q CA 0.657 56.465 55.803 0.009 0.000 0.838 265 Q CB -0.234 28.510 28.738 0.010 0.000 0.906 265 Q HN 0.474 nan 8.270 nan 0.000 0.444 266 R N 0.504 121.023 120.500 0.033 0.000 2.096 266 R HA -0.117 4.223 4.340 0.000 0.000 0.235 266 R C 2.283 178.608 176.300 0.042 0.000 1.127 266 R CA 1.214 57.349 56.100 0.057 0.000 0.968 266 R CB -0.243 30.101 30.300 0.073 0.000 0.861 266 R HN 0.026 nan 8.270 nan 0.000 0.440 267 R N 1.249 121.761 120.500 0.021 0.000 2.081 267 R HA -0.119 4.221 4.340 0.000 0.000 0.235 267 R C 1.966 178.278 176.300 0.019 0.000 1.131 267 R CA 1.213 57.323 56.100 0.017 0.000 0.960 267 R CB -0.745 29.557 30.300 0.005 0.000 0.856 267 R HN 0.088 nan 8.270 nan 0.000 0.436 268 L N 0.337 121.570 121.223 0.017 0.000 2.013 268 L HA -0.122 4.218 4.340 0.000 0.000 0.212 268 L C 2.039 178.922 176.870 0.022 0.000 1.073 268 L CA 1.777 56.626 54.840 0.016 0.000 0.753 268 L CB -0.688 41.379 42.059 0.013 0.000 0.890 268 L HN 0.307 nan 8.230 nan 0.000 0.432 269 L N -2.197 119.044 121.223 0.030 0.000 2.341 269 L HA -0.111 4.229 4.340 0.000 0.000 0.214 269 L C 2.324 179.218 176.870 0.040 0.000 1.115 269 L CA 0.277 55.139 54.840 0.036 0.000 0.820 269 L CB -0.306 41.781 42.059 0.046 0.000 0.944 269 L HN 0.221 nan 8.230 nan 0.000 0.452 270 L N -0.310 120.938 121.223 0.042 0.000 2.156 270 L HA -0.141 4.199 4.340 0.000 0.000 0.208 270 L C 1.824 178.713 176.870 0.032 0.000 1.095 270 L CA 0.931 55.797 54.840 0.043 0.000 0.770 270 L CB -0.255 41.830 42.059 0.044 0.000 0.914 270 L HN 0.229 nan 8.230 nan 0.000 0.439 271 D N -1.095 119.320 120.400 0.026 0.000 2.289 271 D HA -0.052 4.588 4.640 0.000 0.000 0.207 271 D C 0.231 176.542 176.300 0.019 0.000 0.966 271 D CA 0.884 54.896 54.000 0.020 0.000 0.868 271 D CB 0.201 41.010 40.800 0.016 0.000 0.943 271 D HN 0.107 nan 8.370 nan 0.000 0.514 272 D N -0.940 119.473 120.400 0.021 0.000 2.429 272 D HA 0.161 4.801 4.640 0.000 0.000 0.255 272 D C -2.195 174.119 176.300 0.023 0.000 1.257 272 D CA -1.734 52.278 54.000 0.020 0.000 0.890 272 D CB 1.380 42.190 40.800 0.017 0.000 1.267 272 D HN -0.198 nan 8.370 nan 0.000 0.521 273 P HA -0.048 nan 4.420 nan 0.000 0.228 273 P C 0.728 178.043 177.300 0.026 0.000 1.151 273 P CA 0.667 63.784 63.100 0.028 0.000 0.770 273 P CB 0.496 32.213 31.700 0.029 0.000 0.786 274 E N -0.600 119.613 120.200 0.023 0.000 2.418 274 E HA 0.005 4.355 4.350 0.000 0.000 0.197 274 E C 2.076 178.689 176.600 0.021 0.000 1.026 274 E CA 0.860 57.272 56.400 0.021 0.000 0.862 274 E CB -1.304 28.407 29.700 0.019 0.000 0.799 274 E HN 0.239 nan 8.360 nan 0.000 0.518 275 G N 0.039 108.852 108.800 0.021 0.000 2.920 275 G HA2 -0.078 3.882 3.960 0.000 0.000 0.208 275 G HA3 -0.078 3.882 3.960 0.000 0.000 0.208 275 G C 1.364 176.277 174.900 0.022 0.000 1.159 275 G CA -0.099 45.013 45.100 0.020 0.000 0.784 275 G HN 0.205 nan 8.290 nan 0.000 0.535 276 I N 1.101 121.686 120.570 0.025 0.000 2.179 276 I HA -0.100 4.070 4.170 0.000 0.000 0.242 276 I C -0.097 176.035 176.117 0.026 0.000 1.088 276 I CA 0.934 62.250 61.300 0.026 0.000 1.357 276 I CB -0.620 37.398 38.000 0.029 0.000 1.051 276 I HN 0.094 nan 8.210 nan 0.000 0.409 277 P HA -0.158 nan 4.420 nan 0.000 0.215 277 P C 0.998 178.317 177.300 0.030 0.000 1.157 277 P CA 1.487 64.606 63.100 0.032 0.000 0.868 277 P CB -0.038 31.682 31.700 0.033 0.000 0.788 278 D N -0.882 119.532 120.400 0.025 0.000 2.144 278 D HA -0.108 4.532 4.640 0.000 0.000 0.199 278 D C 1.961 178.268 176.300 0.011 0.000 0.984 278 D CA 1.422 55.434 54.000 0.020 0.000 0.834 278 D CB -0.720 40.089 40.800 0.015 0.000 0.955 278 D HN 0.065 nan 8.370 nan 0.000 0.465 279 A N 0.610 123.437 122.820 0.011 0.000 1.933 279 A HA -0.125 4.195 4.320 0.000 0.000 0.218 279 A C 2.514 180.099 177.584 0.001 0.000 1.175 279 A CA 0.963 53.003 52.037 0.005 0.000 0.628 279 A CB -0.678 18.330 19.000 0.014 0.000 0.814 279 A HN 0.140 nan 8.150 nan 0.000 0.444 280 V N 0.463 120.384 119.914 0.011 0.000 2.332 280 V HA -0.241 3.879 4.120 0.000 0.000 0.248 280 V C 2.561 178.663 176.094 0.012 0.000 1.055 280 V CA 2.195 64.503 62.300 0.014 0.000 1.038 280 V CB -0.679 31.163 31.823 0.032 0.000 0.651 280 V HN 0.535 nan 8.190 nan 0.000 0.450 281 E N -0.094 120.117 120.200 0.020 0.000 2.110 281 E HA -0.248 4.102 4.350 0.000 0.000 0.193 281 E C 2.190 178.763 176.600 -0.045 0.000 0.988 281 E CA 1.490 57.898 56.400 0.013 0.000 0.804 281 E CB -0.194 29.524 29.700 0.029 0.000 0.745 281 E HN 0.724 nan 8.360 nan 0.000 0.458 282 E N 0.975 121.142 120.200 -0.055 0.000 2.106 282 E HA -0.089 4.261 4.350 0.000 0.000 0.192 282 E C 2.171 178.709 176.600 -0.103 0.000 0.984 282 E CA 0.646 56.987 56.400 -0.098 0.000 0.806 282 E CB -0.265 29.389 29.700 -0.077 0.000 0.750 282 E HN 0.173 nan 8.360 nan 0.000 0.458 283 L N -0.004 121.178 121.223 -0.067 0.000 2.083 283 L HA -0.146 4.194 4.340 0.000 0.000 0.209 283 L C 2.492 179.308 176.870 -0.090 0.000 1.083 283 L CA 0.883 55.683 54.840 -0.066 0.000 0.752 283 L CB -0.389 41.645 42.059 -0.041 0.000 0.899 283 L HN 0.218 nan 8.230 nan 0.000 0.433 284 L N -0.594 120.573 121.223 -0.094 0.000 2.083 284 L HA -0.216 4.125 4.340 0.000 0.000 0.209 284 L C 2.843 179.607 176.870 -0.178 0.000 1.083 284 L CA 1.123 55.874 54.840 -0.147 0.000 0.752 284 L CB -0.446 41.524 42.059 -0.149 0.000 0.899 284 L HN 0.246 nan 8.230 nan 0.000 0.433 285 R N 0.465 120.862 120.500 -0.172 0.000 2.073 285 R HA -0.165 4.175 4.340 0.000 0.000 0.234 285 R C 2.252 178.428 176.300 -0.205 0.000 1.134 285 R CA 1.538 57.510 56.100 -0.213 0.000 0.952 285 R CB -0.177 29.930 30.300 -0.322 0.000 0.850 285 R HN 0.303 nan 8.270 nan 0.000 0.433 286 L N -0.083 121.016 121.223 -0.205 0.000 2.179 286 L HA -0.047 4.293 4.340 0.000 0.000 0.208 286 L C 2.513 179.270 176.870 -0.189 0.000 1.096 286 L CA 1.442 56.133 54.840 -0.248 0.000 0.779 286 L CB -0.234 41.686 42.059 -0.232 0.000 0.922 286 L HN 0.427 nan 8.230 nan 0.000 0.443 287 T N -5.032 109.464 114.554 -0.097 0.000 2.978 287 T HA -0.009 4.341 4.350 0.000 0.000 0.262 287 T C 1.093 175.794 174.700 0.002 0.000 1.063 287 T CA 0.413 62.505 62.100 -0.012 0.000 1.140 287 T CB -0.189 68.673 68.868 -0.010 0.000 0.886 287 T HN 0.130 nan 8.240 nan 0.000 0.470 288 S N 3.075 118.740 115.700 -0.058 0.000 3.247 288 S HA -0.079 4.391 4.470 0.000 0.000 0.341 288 S C -1.519 173.074 174.600 -0.011 0.000 0.924 288 S CA 0.388 58.561 58.200 -0.045 0.000 1.323 288 S CB -0.992 62.237 63.200 0.047 0.000 0.918 288 S HN 0.490 nan 8.310 nan 0.000 0.523 289 P HA -0.078 nan 4.420 nan 0.000 0.216 289 P C 0.446 177.732 177.300 -0.023 0.000 1.150 289 P CA 0.800 63.867 63.100 -0.056 0.000 0.843 289 P CB 0.141 31.806 31.700 -0.059 0.000 0.787 290 V N 1.969 121.902 119.914 0.031 0.000 2.352 290 V HA 0.014 4.134 4.120 0.000 0.000 0.253 290 V C 1.530 177.767 176.094 0.238 0.000 1.083 290 V CA 0.422 62.811 62.300 0.147 0.000 0.993 290 V CB 0.336 32.271 31.823 0.188 0.000 1.111 290 V HN 0.113 nan 8.190 nan 0.000 0.490 291 Q N 3.074 123.008 119.800 0.223 0.000 2.245 291 Q HA 0.146 4.486 4.340 0.000 0.000 0.201 291 Q C 0.981 177.133 176.000 0.253 0.000 0.955 291 Q CA 0.895 56.877 55.803 0.298 0.000 0.870 291 Q CB 0.799 29.781 28.738 0.406 0.000 0.945 291 Q HN 0.863 nan 8.270 nan 0.000 0.461 292 G N -0.393 108.548 108.800 0.236 0.000 2.703 292 G HA2 0.595 4.555 3.960 0.000 0.000 0.294 292 G HA3 0.595 4.555 3.960 0.000 0.000 0.294 292 G C -1.692 173.285 174.900 0.127 0.000 1.451 292 G CA -0.589 44.535 45.100 0.040 0.000 0.869 292 G HN 0.030 nan 8.290 nan 0.000 0.516 293 L N 0.049 121.182 121.223 -0.150 0.000 2.469 293 L HA 0.804 5.144 4.340 0.000 0.000 0.256 293 L C 0.271 177.051 176.870 -0.151 0.000 1.006 293 L CA -1.149 53.641 54.840 -0.084 0.000 0.832 293 L CB 2.335 44.369 42.059 -0.042 0.000 1.421 293 L HN 0.833 nan 8.230 nan 0.000 0.410 294 A N 1.590 124.326 122.820 -0.140 0.000 2.269 294 A HA 0.938 5.258 4.320 0.000 0.000 0.319 294 A C -0.725 176.802 177.584 -0.095 0.000 1.110 294 A CA -0.548 51.421 52.037 -0.114 0.000 0.847 294 A CB 1.155 20.073 19.000 -0.138 0.000 1.161 294 A HN 0.634 nan 8.150 nan 0.000 0.497 295 R N -0.536 119.946 120.500 -0.030 0.000 2.905 295 R HA 0.691 5.031 4.340 0.000 0.000 0.260 295 R C -1.264 175.074 176.300 0.062 0.000 1.086 295 R CA -0.529 55.593 56.100 0.035 0.000 0.978 295 R CB 1.424 31.814 30.300 0.150 0.000 1.215 295 R HN 0.702 nan 8.270 nan 0.000 0.480 296 T N 1.204 115.798 114.554 0.067 0.000 2.792 296 T HA 0.266 4.616 4.350 0.000 0.000 0.280 296 T C -0.186 174.537 174.700 0.038 0.000 0.990 296 T CA -0.662 61.471 62.100 0.057 0.000 0.960 296 T CB 1.433 70.315 68.868 0.024 0.000 0.939 296 T HN 0.615 nan 8.240 nan 0.000 0.439 297 T N 0.016 114.575 114.554 0.008 0.000 2.916 297 T HA 0.184 4.534 4.350 0.000 0.000 0.303 297 T C 1.466 176.095 174.700 -0.118 0.000 1.025 297 T CA -0.335 61.674 62.100 -0.152 0.000 1.142 297 T CB 0.666 69.429 68.868 -0.175 0.000 0.947 297 T HN 0.696 nan 8.240 nan 0.000 0.544 298 T N -0.513 113.938 114.554 -0.170 0.000 3.060 298 T HA 0.222 4.572 4.350 0.000 0.000 0.249 298 T C 0.538 175.168 174.700 -0.118 0.000 1.079 298 T CA -0.544 61.489 62.100 -0.112 0.000 1.013 298 T CB -0.294 68.514 68.868 -0.100 0.000 0.975 298 T HN 1.009 nan 8.240 nan 0.000 0.518 299 R N -0.670 119.732 120.500 -0.163 0.000 2.690 299 R HA 0.495 4.835 4.340 0.000 0.000 0.269 299 R C -2.246 173.955 176.300 -0.164 0.000 1.037 299 R CA -0.992 55.023 56.100 -0.141 0.000 0.877 299 R CB 0.108 30.325 30.300 -0.138 0.000 1.255 299 R HN -0.175 nan 8.270 nan 0.000 0.467 300 D N 1.137 121.461 120.400 -0.128 0.000 2.493 300 D HA 0.221 4.861 4.640 0.000 0.000 0.240 300 D C -0.633 175.578 176.300 -0.149 0.000 1.142 300 D CA 0.196 54.117 54.000 -0.132 0.000 0.872 300 D CB 1.553 42.295 40.800 -0.097 0.000 1.173 300 D HN 0.351 nan 8.370 nan 0.000 0.467 301 V N 2.151 121.966 119.914 -0.165 0.000 2.709 301 V HA 0.483 4.604 4.120 0.000 0.000 0.308 301 V C -0.752 175.289 176.094 -0.089 0.000 1.062 301 V CA -0.364 61.858 62.300 -0.131 0.000 0.901 301 V CB 2.312 34.028 31.823 -0.179 0.000 1.003 301 V HN 0.543 nan 8.190 nan 0.000 0.425 302 T N 8.112 122.636 114.554 -0.050 0.000 2.779 302 T HA 0.654 5.005 4.350 0.000 0.000 0.280 302 T C -0.429 174.272 174.700 0.002 0.000 0.987 302 T CA -0.053 62.026 62.100 -0.035 0.000 0.966 302 T CB 0.917 69.767 68.868 -0.031 0.000 0.933 302 T HN 0.563 nan 8.240 nan 0.000 0.442 303 I N 3.025 123.600 120.570 0.009 0.000 2.448 303 I HA 0.501 4.671 4.170 0.000 0.000 0.281 303 I C 1.093 177.227 176.117 0.029 0.000 1.027 303 I CA -0.431 60.889 61.300 0.033 0.000 1.111 303 I CB 1.069 39.100 38.000 0.052 0.000 1.236 303 I HN 0.910 nan 8.210 nan 0.000 0.452 304 G N 4.223 113.041 108.800 0.029 0.000 2.611 304 G HA2 -0.423 3.537 3.960 0.000 0.000 0.301 304 G HA3 -0.423 3.537 3.960 0.000 0.000 0.301 304 G C 0.570 175.484 174.900 0.023 0.000 1.233 304 G CA 0.664 45.781 45.100 0.028 0.000 0.993 304 G HN 0.696 nan 8.290 nan 0.000 0.553 305 D N -0.084 120.334 120.400 0.029 0.000 2.319 305 D HA 0.494 5.134 4.640 0.000 0.000 0.230 305 D C 1.001 177.315 176.300 0.024 0.000 1.094 305 D CA 1.692 55.707 54.000 0.026 0.000 0.856 305 D CB -0.074 40.745 40.800 0.033 0.000 0.915 305 D HN 0.706 nan 8.370 nan 0.000 0.517 306 T N -0.046 114.520 114.554 0.019 0.000 2.824 306 T HA 0.510 4.860 4.350 0.000 0.000 0.282 306 T C -0.355 174.316 174.700 -0.048 0.000 0.993 306 T CA -0.368 61.736 62.100 0.007 0.000 0.967 306 T CB 1.841 70.738 68.868 0.048 0.000 0.960 306 T HN 0.089 nan 8.240 nan 0.000 0.441 307 T N 3.819 118.323 114.554 -0.082 0.000 2.749 307 T HA 0.494 4.844 4.350 0.000 0.000 0.287 307 T C 0.295 174.824 174.700 -0.286 0.000 0.970 307 T CA -0.441 61.575 62.100 -0.139 0.000 0.980 307 T CB 0.165 68.976 68.868 -0.095 0.000 0.924 307 T HN 0.412 nan 8.240 nan 0.000 0.456 308 I N 6.276 126.614 120.570 -0.386 0.000 2.342 308 I HA 0.282 4.452 4.170 0.000 0.000 0.291 308 I C -2.084 173.838 176.117 -0.325 0.000 1.010 308 I CA -2.522 58.394 61.300 -0.640 0.000 1.308 308 I CB 1.234 38.860 38.000 -0.623 0.000 1.400 308 I HN 0.296 nan 8.210 nan 0.000 0.488 309 P HA 0.116 nan 4.420 nan 0.000 0.274 309 P C -0.488 176.756 177.300 -0.094 0.000 1.231 309 P CA -0.396 62.635 63.100 -0.116 0.000 0.790 309 P CB 0.633 32.303 31.700 -0.049 0.000 0.951 310 A N 2.176 124.946 122.820 -0.083 0.000 2.565 310 A HA 0.389 4.709 4.320 0.000 0.000 0.237 310 A C 1.450 179.021 177.584 -0.023 0.000 1.053 310 A CA 0.934 52.929 52.037 -0.069 0.000 0.755 310 A CB -1.498 17.463 19.000 -0.066 0.000 0.980 310 A HN 0.896 nan 8.150 nan 0.000 0.506 311 G N 1.301 110.101 108.800 0.000 0.000 2.157 311 G HA2 -0.170 3.790 3.960 0.000 0.000 0.239 311 G HA3 -0.170 3.790 3.960 0.000 0.000 0.239 311 G C 0.237 175.220 174.900 0.137 0.000 0.982 311 G CA 0.225 45.354 45.100 0.048 0.000 0.650 311 G HN 0.798 nan 8.290 nan 0.000 0.527 312 R N 0.146 120.741 120.500 0.158 0.000 2.604 312 R HA 0.569 4.909 4.340 0.000 0.000 0.287 312 R C 0.477 176.940 176.300 0.272 0.000 0.970 312 R CA -0.876 55.411 56.100 0.311 0.000 0.946 312 R CB 0.791 31.282 30.300 0.317 0.000 1.127 312 R HN 0.203 nan 8.270 nan 0.000 0.473 313 R N 0.809 121.475 120.500 0.276 0.000 2.539 313 R HA 0.362 4.702 4.340 0.000 0.000 0.275 313 R C -0.351 176.090 176.300 0.235 0.000 1.077 313 R CA -0.511 55.637 56.100 0.079 0.000 1.097 313 R CB 0.740 30.890 30.300 -0.250 0.000 1.018 313 R HN 0.228 nan 8.270 nan 0.000 0.483 314 V N 3.903 123.923 119.914 0.177 0.000 2.531 314 V HA 0.221 4.341 4.120 0.000 0.000 0.301 314 V C -0.551 175.593 176.094 0.084 0.000 1.034 314 V CA -0.978 61.446 62.300 0.207 0.000 0.865 314 V CB 1.845 33.806 31.823 0.230 0.000 0.995 314 V HN 0.473 nan 8.190 nan 0.000 0.424 315 L N 6.375 127.661 121.223 0.105 0.000 2.260 315 L HA 0.510 4.850 4.340 0.000 0.000 0.289 315 L C -0.412 176.420 176.870 -0.062 0.000 1.057 315 L CA 0.192 55.052 54.840 0.033 0.000 0.811 315 L CB 0.740 42.875 42.059 0.127 0.000 1.184 315 L HN 0.551 nan 8.230 nan 0.000 0.429 316 L N 6.546 127.651 121.223 -0.197 0.000 2.268 316 L HA 0.224 4.564 4.340 0.000 0.000 0.289 316 L C -0.391 176.222 176.870 -0.428 0.000 1.064 316 L CA -0.652 53.988 54.840 -0.334 0.000 0.824 316 L CB 0.757 42.526 42.059 -0.484 0.000 1.202 316 L HN 0.457 nan 8.230 nan 0.000 0.433 317 L N 5.153 126.235 121.223 -0.234 0.000 2.399 317 L HA 0.116 4.457 4.340 0.000 0.000 0.257 317 L C 0.758 177.566 176.870 -0.103 0.000 1.236 317 L CA 0.232 54.953 54.840 -0.199 0.000 1.144 317 L CB -0.523 41.386 42.059 -0.249 0.000 1.379 317 L HN 0.408 nan 8.230 nan 0.000 0.414 318 Y N 1.244 121.548 120.300 0.008 0.000 2.139 318 Y HA -0.240 4.310 4.550 0.000 0.000 0.282 318 Y C 2.276 178.200 175.900 0.039 0.000 1.179 318 Y CA 1.334 59.452 58.100 0.030 0.000 1.161 318 Y CB -1.184 37.300 38.460 0.040 0.000 0.970 318 Y HN 0.543 nan 8.280 nan 0.000 0.511 319 G N -1.629 107.300 108.800 0.215 0.000 2.442 319 G HA2 -0.278 3.682 3.960 0.000 0.000 0.219 319 G HA3 -0.278 3.682 3.960 0.000 0.000 0.219 319 G C 2.028 177.038 174.900 0.184 0.000 1.141 319 G CA 1.340 46.598 45.100 0.264 0.000 0.763 319 G HN 0.450 nan 8.290 nan 0.000 0.554 320 S N 0.426 116.031 115.700 -0.159 0.000 2.362 320 S HA 0.190 4.660 4.470 0.000 0.000 0.221 320 S C 2.777 177.429 174.600 0.086 0.000 1.032 320 S CA 1.339 59.462 58.200 -0.128 0.000 0.973 320 S CB -0.471 62.480 63.200 -0.415 0.000 0.849 320 S HN 0.526 nan 8.310 nan 0.000 0.465 321 A N 2.315 125.199 122.820 0.107 0.000 1.917 321 A HA -0.152 4.168 4.320 0.000 0.000 0.219 321 A C 1.947 179.761 177.584 0.383 0.000 1.182 321 A CA 1.930 54.107 52.037 0.233 0.000 0.633 321 A CB -0.968 18.152 19.000 0.200 0.000 0.819 321 A HN 0.611 nan 8.150 nan 0.000 0.448 322 N N -0.651 118.225 118.700 0.293 0.000 2.453 322 N HA -0.056 4.684 4.740 0.000 0.000 0.183 322 N C 1.247 176.821 175.510 0.105 0.000 1.041 322 N CA 0.778 53.965 53.050 0.228 0.000 0.900 322 N CB -0.187 38.334 38.487 0.056 0.000 0.961 322 N HN 0.516 nan 8.380 nan 0.000 0.443 323 R N 0.054 120.642 120.500 0.146 0.000 2.546 323 R HA 0.109 4.449 4.340 0.000 0.000 0.320 323 R C -0.551 175.845 176.300 0.160 0.000 1.021 323 R CA -0.288 55.864 56.100 0.087 0.000 1.088 323 R CB 0.420 30.756 30.300 0.061 0.000 1.278 323 R HN -0.013 nan 8.270 nan 0.000 0.557 324 D N 0.927 121.465 120.400 0.230 0.000 2.336 324 D HA -0.005 4.635 4.640 0.000 0.000 0.249 324 D C 0.488 176.843 176.300 0.092 0.000 1.213 324 D CA 0.147 54.234 54.000 0.145 0.000 0.870 324 D CB 1.205 42.084 40.800 0.133 0.000 1.076 324 D HN -0.010 nan 8.370 nan 0.000 0.483 325 E N 2.460 122.696 120.200 0.059 0.000 2.209 325 E HA -0.177 4.173 4.350 0.000 0.000 0.196 325 E C 1.766 178.344 176.600 -0.036 0.000 0.993 325 E CA 1.056 57.471 56.400 0.025 0.000 0.819 325 E CB 0.117 29.830 29.700 0.021 0.000 0.745 325 E HN 0.463 nan 8.360 nan 0.000 0.477 326 R N -0.199 120.270 120.500 -0.052 0.000 2.152 326 R HA -0.167 4.173 4.340 0.000 0.000 0.232 326 R C 2.173 178.349 176.300 -0.207 0.000 1.117 326 R CA 1.472 57.515 56.100 -0.095 0.000 0.981 326 R CB -0.089 30.175 30.300 -0.059 0.000 0.870 326 R HN 0.114 nan 8.270 nan 0.000 0.451 327 Q N -0.796 118.794 119.800 -0.351 0.000 2.324 327 Q HA 0.003 4.343 4.340 0.000 0.000 0.207 327 Q C 0.580 176.101 176.000 -0.798 0.000 0.928 327 Q CA 1.160 56.519 55.803 -0.741 0.000 0.890 327 Q CB 0.404 28.323 28.738 -1.365 0.000 1.001 327 Q HN 0.429 nan 8.270 nan 0.000 0.517 328 Y N -0.602 119.595 120.300 -0.170 0.000 2.481 328 Y HA 0.528 5.078 4.550 -0.000 0.000 0.247 328 Y C 0.676 176.523 175.900 -0.089 0.000 1.151 328 Y CA -0.108 57.913 58.100 -0.132 0.000 1.238 328 Y CB 1.274 39.661 38.460 -0.121 0.000 1.179 328 Y HN 0.190 nan 8.280 nan 0.000 0.524 329 G N 1.010 109.814 108.800 0.007 0.000 2.746 329 G HA2 -0.198 3.762 3.960 0.000 0.000 0.685 329 G HA3 -0.198 3.762 3.960 0.000 0.000 0.685 329 G C -2.373 172.537 174.900 0.017 0.000 1.350 329 G CA -0.808 44.294 45.100 0.003 0.000 0.837 329 G HN 0.009 nan 8.290 nan 0.000 0.564 330 P HA 0.075 nan 4.420 nan 0.000 0.230 330 P C 0.960 178.267 177.300 0.012 0.000 1.158 330 P CA 1.607 64.714 63.100 0.011 0.000 0.769 330 P CB 0.056 31.760 31.700 0.007 0.000 0.807 331 D N -1.049 119.356 120.400 0.009 0.000 2.434 331 D HA 0.127 4.767 4.640 0.000 0.000 0.232 331 D C 1.330 177.624 176.300 -0.009 0.000 1.166 331 D CA -0.354 53.645 54.000 -0.001 0.000 0.830 331 D CB -0.593 40.204 40.800 -0.005 0.000 0.960 331 D HN -0.009 nan 8.370 nan 0.000 0.497 332 A N 0.610 123.434 122.820 0.008 0.000 2.019 332 A HA 0.062 4.382 4.320 0.000 0.000 0.219 332 A C 2.269 179.808 177.584 -0.076 0.000 1.164 332 A CA 1.435 53.472 52.037 0.001 0.000 0.644 332 A CB -0.490 18.551 19.000 0.068 0.000 0.805 332 A HN 0.409 nan 8.150 nan 0.000 0.449 333 A N -0.469 122.309 122.820 -0.069 0.000 2.167 333 A HA 0.140 4.460 4.320 0.000 0.000 0.214 333 A C 0.700 178.198 177.584 -0.144 0.000 1.151 333 A CA 0.296 52.255 52.037 -0.129 0.000 0.735 333 A CB -0.104 18.855 19.000 -0.067 0.000 0.802 333 A HN 0.649 nan 8.150 nan 0.000 0.467 334 E N -0.790 119.351 120.200 -0.098 0.000 2.212 334 E HA 0.469 4.819 4.350 0.000 0.000 0.270 334 E C -1.163 175.387 176.600 -0.085 0.000 0.956 334 E CA -1.124 55.230 56.400 -0.077 0.000 0.825 334 E CB 1.630 31.305 29.700 -0.042 0.000 1.167 334 E HN 0.175 nan 8.360 nan 0.000 0.400 335 L N 2.422 123.606 121.223 -0.066 0.000 2.418 335 L HA 0.170 4.510 4.340 0.000 0.000 0.274 335 L C -0.800 176.044 176.870 -0.044 0.000 1.135 335 L CA 0.568 55.373 54.840 -0.058 0.000 0.870 335 L CB 0.260 42.300 42.059 -0.031 0.000 1.154 335 L HN 0.447 nan 8.230 nan 0.000 0.462 336 D N 3.292 123.662 120.400 -0.050 0.000 2.402 336 D HA 0.143 4.783 4.640 0.000 0.000 0.252 336 D C 0.664 176.945 176.300 -0.031 0.000 1.294 336 D CA -0.286 53.693 54.000 -0.034 0.000 0.948 336 D CB 1.357 42.138 40.800 -0.032 0.000 1.202 336 D HN 0.329 nan 8.370 nan 0.000 0.561 337 V N 1.873 121.776 119.914 -0.018 0.000 3.305 337 V HA 0.005 4.125 4.120 0.000 0.000 0.269 337 V C 1.457 177.546 176.094 -0.008 0.000 1.157 337 V CA 1.788 64.080 62.300 -0.012 0.000 1.157 337 V CB -1.135 30.689 31.823 0.002 0.000 0.772 337 V HN 0.647 nan 8.190 nan 0.000 0.498 338 T N -2.966 111.583 114.554 -0.008 0.000 3.105 338 T HA 0.155 4.505 4.350 0.000 0.000 0.253 338 T C 1.696 176.392 174.700 -0.006 0.000 1.047 338 T CA 0.420 62.517 62.100 -0.004 0.000 0.944 338 T CB -0.207 68.660 68.868 -0.001 0.000 1.016 338 T HN 0.511 nan 8.240 nan 0.000 0.544 339 R N 0.627 121.119 120.500 -0.014 0.000 2.120 339 R HA -0.011 4.329 4.340 0.000 0.000 0.234 339 R C 0.323 176.623 176.300 -0.001 0.000 1.123 339 R CA 1.034 57.127 56.100 -0.012 0.000 0.975 339 R CB -0.954 29.326 30.300 -0.033 0.000 0.866 339 R HN 0.506 nan 8.270 nan 0.000 0.446 340 C N 1.374 120.672 119.300 -0.003 0.000 3.514 340 C HA -0.070 4.390 4.460 0.000 0.000 0.286 340 C C -2.204 172.799 174.990 0.022 0.000 1.302 340 C CA -0.760 58.263 59.018 0.009 0.000 2.239 340 C CB -2.040 25.708 27.740 0.013 0.000 1.429 340 C HN 0.455 nan 8.230 nan 0.000 0.565 341 P HA 0.340 nan 4.420 nan 0.000 0.271 341 P C 0.152 177.512 177.300 0.100 0.000 1.216 341 P CA 0.633 63.769 63.100 0.061 0.000 0.771 341 P CB 0.650 32.269 31.700 -0.135 0.000 0.864 342 R N 2.243 122.829 120.500 0.144 0.000 2.787 342 R HA 0.297 4.637 4.340 0.000 0.000 0.271 342 R C 0.389 176.714 176.300 0.041 0.000 0.993 342 R CA -0.887 55.249 56.100 0.061 0.000 0.993 342 R CB 0.139 30.431 30.300 -0.013 0.000 1.155 342 R HN 0.440 nan 8.270 nan 0.000 0.486 343 N N 0.414 119.112 118.700 -0.004 0.000 2.721 343 N HA -0.185 4.555 4.740 0.000 0.000 0.249 343 N C 0.069 175.682 175.510 0.171 0.000 1.072 343 N CA 0.888 53.843 53.050 -0.158 0.000 0.710 343 N CB -1.571 36.458 38.487 -0.763 0.000 0.993 343 N HN 0.659 nan 8.380 nan 0.000 0.547 344 I N -3.218 117.518 120.570 0.276 0.000 2.836 344 I HA 0.062 4.233 4.170 0.000 0.000 0.285 344 I C 1.249 177.557 176.117 0.319 0.000 1.174 344 I CA -0.140 61.331 61.300 0.283 0.000 1.405 344 I CB 0.458 38.516 38.000 0.098 0.000 1.385 344 I HN 0.011 nan 8.210 nan 0.000 0.594 345 L N 3.530 124.884 121.223 0.219 0.000 2.667 345 L HA 0.091 4.431 4.340 0.000 0.000 0.232 345 L C 1.920 178.653 176.870 -0.227 0.000 1.138 345 L CA 0.145 55.032 54.840 0.079 0.000 0.921 345 L CB -0.172 41.977 42.059 0.150 0.000 1.180 345 L HN 0.861 nan 8.230 nan 0.000 0.487 346 T N -0.051 114.364 114.554 -0.231 0.000 2.803 346 T HA -0.146 4.204 4.350 0.000 0.000 0.269 346 T C 0.856 175.172 174.700 -0.639 0.000 1.052 346 T CA 1.583 63.397 62.100 -0.477 0.000 1.136 346 T CB -0.208 68.252 68.868 -0.680 0.000 0.864 346 T HN 0.147 nan 8.240 nan 0.000 0.467 347 F N 1.198 121.037 119.950 -0.185 0.000 2.684 347 F HA 0.550 5.077 4.527 -0.000 0.000 0.298 347 F C 1.203 176.805 175.800 -0.330 0.000 1.120 347 F CA -0.704 57.123 58.000 -0.287 0.000 1.332 347 F CB -0.900 37.880 39.000 -0.366 0.000 0.986 347 F HN 0.004 nan 8.300 nan 0.000 0.524 348 S N 0.395 115.884 115.700 -0.352 0.000 3.307 348 S HA -0.301 4.169 4.470 0.000 0.000 0.634 348 S C -0.813 173.817 174.600 0.050 0.000 2.711 348 S CA 0.919 58.918 58.200 -0.334 0.000 2.940 348 S CB -0.571 62.525 63.200 -0.174 0.000 0.331 348 S HN 0.751 nan 8.310 nan 0.000 1.766 349 H N -0.195 118.802 119.070 -0.121 0.000 3.112 349 H HA 0.567 5.123 4.556 0.000 0.000 0.347 349 H C -0.077 175.136 175.328 -0.192 0.000 1.188 349 H CA 1.576 57.465 56.048 -0.265 0.000 1.240 349 H CB 0.830 30.080 29.762 -0.853 0.000 1.920 349 H HN 1.960 nan 8.280 nan 0.000 0.535 350 G N 1.552 110.011 108.800 -0.570 0.000 2.482 350 G HA2 0.111 4.071 3.960 0.000 0.000 0.214 350 G HA3 0.111 4.071 3.960 0.000 0.000 0.214 350 G C 1.031 175.845 174.900 -0.142 0.000 1.271 350 G CA 0.489 45.346 45.100 -0.405 0.000 0.944 350 G HN 1.390 nan 8.290 nan 0.000 0.568 351 A N -1.512 121.228 122.820 -0.133 0.000 1.986 351 A HA -0.034 4.286 4.320 0.000 0.000 0.220 351 A C 1.714 179.172 177.584 -0.209 0.000 1.171 351 A CA 2.449 54.361 52.037 -0.209 0.000 0.640 351 A CB -0.580 18.143 19.000 -0.462 0.000 0.811 351 A HN 0.831 nan 8.150 nan 0.000 0.451 352 H N -1.736 117.299 119.070 -0.060 0.000 2.529 352 H HA 0.050 4.606 4.556 0.000 0.000 0.277 352 H C 0.215 175.558 175.328 0.026 0.000 1.004 352 H CA -0.171 55.864 56.048 -0.022 0.000 1.167 352 H CB -0.391 29.320 29.762 -0.086 0.000 1.445 352 H HN 0.657 nan 8.280 nan 0.000 0.554 353 H N 1.393 120.478 119.070 0.025 0.000 3.195 353 H HA -0.124 4.432 4.556 -0.000 0.000 0.302 353 H C 0.081 175.403 175.328 -0.010 0.000 0.950 353 H CA 0.272 56.328 56.048 0.013 0.000 1.398 353 H CB 0.439 30.196 29.762 -0.007 0.000 1.377 353 H HN 0.287 nan 8.280 nan 0.000 0.572 354 C N 7.085 126.095 119.300 -0.484 0.000 2.419 354 C HA -0.074 4.386 4.460 0.000 0.000 0.398 354 C C 2.209 176.953 174.990 -0.409 0.000 1.498 354 C CA -0.282 58.523 59.018 -0.354 0.000 1.494 354 C CB -1.752 25.827 27.740 -0.270 0.000 2.485 354 C HN 0.905 nan 8.230 nan 0.000 0.608 355 L N 4.950 125.952 121.223 -0.368 0.000 2.191 355 L HA 0.030 4.370 4.340 0.000 0.000 0.212 355 L C 2.385 178.943 176.870 -0.520 0.000 1.103 355 L CA 1.631 56.118 54.840 -0.587 0.000 0.769 355 L CB -0.338 41.054 42.059 -1.111 0.000 0.908 355 L HN 0.979 nan 8.230 nan 0.000 0.438 356 G N -1.664 106.898 108.800 -0.396 0.000 3.284 356 G HA2 0.199 4.159 3.960 0.000 0.000 0.236 356 G HA3 0.199 4.159 3.960 0.000 0.000 0.236 356 G C 1.532 176.214 174.900 -0.364 0.000 1.158 356 G CA 0.487 45.421 45.100 -0.276 0.000 0.774 356 G HN 0.347 nan 8.290 nan 0.000 0.545 357 A N 1.317 123.769 122.820 -0.613 0.000 1.892 357 A HA 0.096 4.416 4.320 0.000 0.000 0.218 357 A C 2.756 180.022 177.584 -0.530 0.000 1.188 357 A CA 2.354 53.701 52.037 -1.150 0.000 0.631 357 A CB -0.678 17.609 19.000 -1.189 0.000 0.822 357 A HN 0.736 nan 8.150 nan 0.000 0.447 358 A N -0.510 122.169 122.820 -0.234 0.000 1.930 358 A HA 0.229 4.549 4.320 0.000 0.000 0.217 358 A C 2.501 180.079 177.584 -0.010 0.000 1.175 358 A CA 1.949 53.949 52.037 -0.062 0.000 0.627 358 A CB -0.968 18.051 19.000 0.032 0.000 0.815 358 A HN 1.084 nan 8.150 nan 0.000 0.443 359 A N 0.003 122.817 122.820 -0.011 0.000 1.902 359 A HA 0.152 4.472 4.320 0.000 0.000 0.217 359 A C 2.506 180.100 177.584 0.017 0.000 1.181 359 A CA 2.114 54.176 52.037 0.042 0.000 0.623 359 A CB -1.020 17.964 19.000 -0.027 0.000 0.818 359 A HN 1.004 nan 8.150 nan 0.000 0.443 360 A N -0.196 122.611 122.820 -0.022 0.000 1.858 360 A HA -0.171 4.149 4.320 0.000 0.000 0.216 360 A C 2.232 179.863 177.584 0.078 0.000 1.190 360 A CA 1.601 53.669 52.037 0.053 0.000 0.617 360 A CB -0.527 18.579 19.000 0.177 0.000 0.827 360 A HN 0.536 nan 8.150 nan 0.000 0.443 361 R N -1.294 119.252 120.500 0.078 0.000 2.103 361 R HA -0.173 4.167 4.340 0.000 0.000 0.242 361 R C 2.367 178.699 176.300 0.054 0.000 1.142 361 R CA 1.723 57.875 56.100 0.086 0.000 0.960 361 R CB -0.423 29.922 30.300 0.074 0.000 0.858 361 R HN 0.620 nan 8.270 nan 0.000 0.439 362 M N 1.169 120.797 119.600 0.046 0.000 2.117 362 M HA -0.222 4.258 4.480 0.000 0.000 0.262 362 M C 1.740 178.063 176.300 0.038 0.000 1.065 362 M CA 1.883 57.210 55.300 0.045 0.000 1.114 362 M CB -0.351 32.282 32.600 0.056 0.000 1.361 362 M HN 0.180 nan 8.290 nan 0.000 0.408 363 Q N -0.927 118.894 119.800 0.035 0.000 2.084 363 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 363 Q C 2.404 178.404 176.000 -0.000 0.000 0.978 363 Q CA 1.913 57.729 55.803 0.023 0.000 0.844 363 Q CB -0.422 28.325 28.738 0.014 0.000 0.898 363 Q HN 0.670 nan 8.270 nan 0.000 0.426 364 C N 0.612 119.907 119.300 -0.008 0.000 2.432 364 C HA -0.147 4.313 4.460 0.000 0.000 0.277 364 C C 2.810 177.794 174.990 -0.010 0.000 1.249 364 C CA 0.960 59.957 59.018 -0.034 0.000 1.725 364 C CB -0.761 26.970 27.740 -0.016 0.000 2.028 364 C HN 0.488 nan 8.230 nan 0.000 0.477 365 R N -0.013 120.496 120.500 0.014 0.000 2.080 365 R HA -0.119 4.221 4.340 0.000 0.000 0.236 365 R C 2.016 178.331 176.300 0.024 0.000 1.137 365 R CA 2.435 58.549 56.100 0.022 0.000 0.943 365 R CB -0.437 29.881 30.300 0.031 0.000 0.846 365 R HN 0.429 nan 8.270 nan 0.000 0.431 366 V N 1.100 121.031 119.914 0.029 0.000 2.343 366 V HA -0.208 3.912 4.120 0.000 0.000 0.247 366 V C 2.510 178.627 176.094 0.038 0.000 1.051 366 V CA 1.897 64.219 62.300 0.037 0.000 1.036 366 V CB -0.761 31.090 31.823 0.047 0.000 0.654 366 V HN 0.588 nan 8.190 nan 0.000 0.451 367 A N -0.180 122.659 122.820 0.032 0.000 1.902 367 A HA -0.192 4.128 4.320 0.000 0.000 0.217 367 A C 2.157 179.756 177.584 0.026 0.000 1.181 367 A CA 2.093 54.156 52.037 0.043 0.000 0.623 367 A CB -0.556 18.453 19.000 0.015 0.000 0.818 367 A HN 0.444 nan 8.150 nan 0.000 0.443 368 L N -0.368 120.860 121.223 0.009 0.000 2.072 368 L HA -0.057 4.283 4.340 0.000 0.000 0.205 368 L C 2.404 179.294 176.870 0.033 0.000 1.079 368 L CA 2.721 57.571 54.840 0.016 0.000 0.752 368 L CB -1.186 40.881 42.059 0.014 0.000 0.906 368 L HN 0.356 nan 8.230 nan 0.000 0.436 369 T N -0.300 114.273 114.554 0.033 0.000 2.708 369 T HA -0.138 4.212 4.350 0.000 0.000 0.266 369 T C 1.696 176.420 174.700 0.040 0.000 1.037 369 T CA 1.624 63.746 62.100 0.037 0.000 1.146 369 T CB -0.151 68.737 68.868 0.034 0.000 0.865 369 T HN 0.334 nan 8.240 nan 0.000 0.435 370 E N 0.832 121.053 120.200 0.035 0.000 2.152 370 E HA 0.011 4.361 4.350 0.000 0.000 0.192 370 E C 2.196 178.816 176.600 0.033 0.000 0.983 370 E CA 0.389 56.809 56.400 0.032 0.000 0.818 370 E CB -0.564 29.152 29.700 0.026 0.000 0.758 370 E HN 0.335 nan 8.360 nan 0.000 0.467 371 L N 0.660 121.898 121.223 0.025 0.000 2.017 371 L HA -0.138 4.202 4.340 0.000 0.000 0.208 371 L C 2.180 179.095 176.870 0.076 0.000 1.073 371 L CA 1.469 56.316 54.840 0.012 0.000 0.745 371 L CB -0.418 41.609 42.059 -0.053 0.000 0.894 371 L HN 0.053 nan 8.230 nan 0.000 0.432 372 L N -0.683 120.593 121.223 0.088 0.000 2.141 372 L HA -0.095 4.245 4.340 0.000 0.000 0.209 372 L C 2.575 179.503 176.870 0.096 0.000 1.094 372 L CA 0.971 55.883 54.840 0.120 0.000 0.763 372 L CB -0.788 41.333 42.059 0.104 0.000 0.908 372 L HN 0.379 nan 8.230 nan 0.000 0.437 373 A N -0.314 122.548 122.820 0.070 0.000 2.067 373 A HA -0.064 4.256 4.320 0.000 0.000 0.217 373 A C 2.313 179.932 177.584 0.057 0.000 1.156 373 A CA 0.997 53.068 52.037 0.057 0.000 0.683 373 A CB -0.146 18.879 19.000 0.043 0.000 0.808 373 A HN 0.334 nan 8.150 nan 0.000 0.455 374 R N -2.800 117.739 120.500 0.065 0.000 2.257 374 R HA 0.189 4.529 4.340 0.000 0.000 0.195 374 R C -0.155 176.196 176.300 0.086 0.000 0.921 374 R CA 0.663 56.799 56.100 0.060 0.000 1.069 374 R CB 0.547 30.872 30.300 0.042 0.000 1.115 374 R HN 0.382 nan 8.270 nan 0.000 0.571 375 C N 1.520 120.896 119.300 0.126 0.000 3.074 375 C HA 0.295 4.755 4.460 0.000 0.000 0.224 375 C C -1.742 173.425 174.990 0.295 0.000 1.988 375 C CA -1.008 58.124 59.018 0.191 0.000 1.470 375 C CB 0.975 28.871 27.740 0.261 0.000 2.762 375 C HN 0.275 nan 8.230 nan 0.000 0.502 376 P HA 0.020 nan 4.420 nan 0.000 0.219 376 P C 0.313 177.760 177.300 0.246 0.000 1.150 376 P CA 1.754 65.017 63.100 0.271 0.000 0.814 376 P CB 0.089 31.878 31.700 0.148 0.000 0.787 377 D N 1.011 121.500 120.400 0.148 0.000 2.483 377 D HA 0.379 5.019 4.640 0.000 0.000 0.220 377 D C -0.264 176.089 176.300 0.089 0.000 1.173 377 D CA -0.649 53.385 54.000 0.056 0.000 0.964 377 D CB -1.385 39.426 40.800 0.018 0.000 1.046 377 D HN 0.218 nan 8.370 nan 0.000 0.517 378 F N -1.719 118.245 119.950 0.023 0.000 2.577 378 F HA 0.814 5.341 4.527 0.000 0.000 0.318 378 F C -0.402 175.402 175.800 0.007 0.000 1.065 378 F CA -1.424 56.541 58.000 -0.059 0.000 0.929 378 F CB 1.902 40.932 39.000 0.050 0.000 1.237 378 F HN 0.113 nan 8.300 nan 0.000 0.468 379 E N 1.546 121.751 120.200 0.008 0.000 2.293 379 E HA 0.681 5.031 4.350 0.000 0.000 0.270 379 E C -1.678 174.857 176.600 -0.108 0.000 0.879 379 E CA -1.199 55.120 56.400 -0.135 0.000 0.756 379 E CB 3.090 32.726 29.700 -0.107 0.000 1.208 379 E HN 0.567 nan 8.360 nan 0.000 0.428 380 V N 1.620 121.275 119.914 -0.432 0.000 2.577 380 V HA 0.536 4.656 4.120 0.000 0.000 0.303 380 V C -0.776 175.172 176.094 -0.243 0.000 1.042 380 V CA -0.740 61.459 62.300 -0.169 0.000 0.872 380 V CB 1.793 33.634 31.823 0.031 0.000 0.998 380 V HN 0.795 nan 8.190 nan 0.000 0.423 381 A N 3.233 126.003 122.820 -0.084 0.000 2.391 381 A HA 0.466 4.786 4.320 0.000 0.000 0.316 381 A C 0.925 178.517 177.584 0.013 0.000 1.381 381 A CA -0.315 51.702 52.037 -0.033 0.000 0.998 381 A CB 0.022 19.013 19.000 -0.015 0.000 1.147 381 A HN 0.948 nan 8.150 nan 0.000 0.545 382 E N 1.533 121.766 120.200 0.055 0.000 2.085 382 E HA -0.196 4.154 4.350 0.000 0.000 0.194 382 E C 1.902 178.570 176.600 0.114 0.000 0.994 382 E CA 1.694 58.161 56.400 0.111 0.000 0.801 382 E CB -0.071 29.727 29.700 0.164 0.000 0.743 382 E HN 0.880 nan 8.360 nan 0.000 0.453 383 S N 0.625 116.379 115.700 0.091 0.000 2.507 383 S HA -0.054 4.416 4.470 0.000 0.000 0.235 383 S C 1.667 176.303 174.600 0.060 0.000 0.988 383 S CA 0.580 58.831 58.200 0.084 0.000 0.944 383 S CB -0.062 63.175 63.200 0.063 0.000 0.762 383 S HN 0.162 nan 8.310 nan 0.000 0.526 384 R N 0.093 120.613 120.500 0.034 0.000 2.362 384 R HA 0.405 4.745 4.340 0.000 0.000 0.227 384 R C -0.145 176.138 176.300 -0.028 0.000 0.905 384 R CA -0.152 55.953 56.100 0.007 0.000 1.067 384 R CB 0.058 30.357 30.300 -0.002 0.000 1.078 384 R HN 0.425 nan 8.270 nan 0.000 0.516 385 I N 1.689 122.231 120.570 -0.046 0.000 2.588 385 I HA 0.003 4.173 4.170 0.000 0.000 0.283 385 I C 0.038 176.015 176.117 -0.233 0.000 1.119 385 I CA 0.007 61.189 61.300 -0.197 0.000 1.419 385 I CB 1.099 38.916 38.000 -0.305 0.000 1.394 385 I HN -0.252 nan 8.210 nan 0.000 0.562 386 V N 6.132 125.869 119.914 -0.295 0.000 2.417 386 V HA 0.272 4.392 4.120 0.000 0.000 0.291 386 V C -0.610 175.299 176.094 -0.307 0.000 1.024 386 V CA -0.581 61.614 62.300 -0.174 0.000 0.861 386 V CB 1.291 33.073 31.823 -0.069 0.000 0.985 386 V HN 0.572 nan 8.190 nan 0.000 0.436 387 W N 2.304 123.640 121.300 0.062 0.000 2.449 387 W HA 0.554 5.214 4.660 -0.000 0.000 0.331 387 W C 0.936 177.511 176.519 0.093 0.000 1.119 387 W CA -0.119 57.270 57.345 0.073 0.000 1.240 387 W CB 1.383 30.931 29.460 0.147 0.000 1.251 387 W HN 0.554 nan 8.180 nan 0.000 0.576 388 S N 1.554 117.434 115.700 0.299 0.000 2.585 388 S HA 0.467 4.937 4.470 0.000 0.000 0.273 388 S C 0.614 175.412 174.600 0.331 0.000 1.339 388 S CA -0.200 58.134 58.200 0.223 0.000 1.028 388 S CB 0.147 63.432 63.200 0.142 0.000 0.906 388 S HN 0.641 nan 8.310 nan 0.000 0.528 389 G N 1.040 109.984 108.800 0.240 0.000 2.684 389 G HA2 0.526 4.486 3.960 0.000 0.000 0.255 389 G HA3 0.526 4.486 3.960 0.000 0.000 0.255 389 G C 0.428 175.493 174.900 0.276 0.000 1.219 389 G CA -0.026 45.215 45.100 0.234 0.000 0.901 389 G HN 1.661 nan 8.290 nan 0.000 0.548 390 G N -1.737 107.204 108.800 0.235 0.000 2.770 390 G HA2 0.148 4.108 3.960 0.000 0.000 0.686 390 G HA3 0.148 4.108 3.960 0.000 0.000 0.686 390 G C 0.331 175.409 174.900 0.295 0.000 1.180 390 G CA 0.167 45.415 45.100 0.246 0.000 0.767 390 G HN 1.118 nan 8.290 nan 0.000 0.646 391 S N 0.487 116.214 115.700 0.045 0.000 2.556 391 S HA 0.226 4.696 4.470 0.000 0.000 0.216 391 S C 1.199 175.609 174.600 -0.318 0.000 0.970 391 S CA 1.040 59.056 58.200 -0.307 0.000 0.912 391 S CB 0.019 62.850 63.200 -0.616 0.000 0.790 391 S HN 0.567 nan 8.310 nan 0.000 0.504 392 Y N 0.102 120.631 120.300 0.380 0.000 2.607 392 Y HA 0.377 4.927 4.550 0.000 0.000 0.276 392 Y C 0.660 176.707 175.900 0.246 0.000 1.117 392 Y CA -0.201 58.072 58.100 0.288 0.000 1.273 392 Y CB 0.345 38.892 38.460 0.145 0.000 1.282 392 Y HN -0.053 nan 8.280 nan 0.000 0.514 393 V N 1.987 122.074 119.914 0.289 0.000 2.417 393 V HA 0.385 4.505 4.120 0.000 0.000 0.291 393 V C -0.374 175.502 176.094 -0.363 0.000 1.024 393 V CA -1.044 61.266 62.300 0.017 0.000 0.861 393 V CB 1.693 33.551 31.823 0.059 0.000 0.985 393 V HN 0.087 nan 8.190 nan 0.000 0.436 394 R N 5.118 125.202 120.500 -0.694 0.000 2.215 394 R HA 0.679 5.019 4.340 0.000 0.000 0.336 394 R C -0.485 175.637 176.300 -0.296 0.000 0.996 394 R CA -0.610 54.810 56.100 -1.133 0.000 0.847 394 R CB 0.554 30.088 30.300 -1.276 0.000 1.127 394 R HN 0.900 nan 8.270 nan 0.000 0.465 395 R N 3.438 123.913 120.500 -0.042 0.000 2.604 395 R HA 0.520 4.860 4.340 0.000 0.000 0.270 395 R C -3.058 173.313 176.300 0.118 0.000 1.052 395 R CA -1.952 54.220 56.100 0.119 0.000 0.902 395 R CB 1.562 31.867 30.300 0.008 0.000 1.233 395 R HN 0.297 nan 8.270 nan 0.000 0.455 396 P HA 0.191 nan 4.420 nan 0.000 0.284 396 P C 0.065 177.246 177.300 -0.199 0.000 1.253 396 P CA -0.670 62.148 63.100 -0.469 0.000 0.800 396 P CB 1.200 32.428 31.700 -0.787 0.000 0.961 397 L N 0.676 121.803 121.223 -0.160 0.000 2.270 397 L HA 0.076 4.416 4.340 0.000 0.000 0.210 397 L C 1.249 178.055 176.870 -0.105 0.000 1.104 397 L CA 1.173 55.962 54.840 -0.085 0.000 0.804 397 L CB -0.087 41.949 42.059 -0.039 0.000 0.937 397 L HN 0.439 nan 8.230 nan 0.000 0.450 398 S N -0.594 115.006 115.700 -0.168 0.000 2.572 398 S HA 0.529 4.999 4.470 0.000 0.000 0.274 398 S C -1.041 173.450 174.600 -0.183 0.000 1.150 398 S CA -0.511 57.604 58.200 -0.142 0.000 0.944 398 S CB 1.907 65.047 63.200 -0.101 0.000 1.071 398 S HN -0.187 nan 8.310 nan 0.000 0.479 399 V N 6.480 126.314 119.914 -0.133 0.000 2.340 399 V HA 0.421 4.541 4.120 0.000 0.000 0.277 399 V C -2.540 173.535 176.094 -0.032 0.000 1.017 399 V CA -1.775 60.465 62.300 -0.101 0.000 0.820 399 V CB 1.363 33.139 31.823 -0.078 0.000 1.028 399 V HN 0.692 nan 8.190 nan 0.000 0.436 400 P HA 0.193 nan 4.420 nan 0.000 0.267 400 P C -0.983 176.386 177.300 0.115 0.000 1.205 400 P CA 0.236 63.355 63.100 0.031 0.000 0.765 400 P CB 0.203 31.902 31.700 -0.001 0.000 0.828 401 F N 3.004 122.914 119.950 -0.067 0.000 2.561 401 F HA 0.711 5.238 4.527 -0.000 0.000 0.313 401 F C -0.403 175.381 175.800 -0.027 0.000 1.126 401 F CA -0.514 57.458 58.000 -0.047 0.000 0.918 401 F CB 1.296 40.231 39.000 -0.107 0.000 1.199 401 F HN 0.193 nan 8.300 nan 0.000 0.444 402 R N 3.593 123.772 120.500 -0.535 0.000 2.686 402 R HA 0.929 5.269 4.340 0.000 0.000 0.286 402 R C -1.989 173.947 176.300 -0.606 0.000 0.969 402 R CA -0.224 55.609 56.100 -0.446 0.000 0.898 402 R CB 1.098 31.273 30.300 -0.210 0.000 1.183 402 R HN 1.157 nan 8.270 nan 0.000 0.456 403 V N -0.871 118.785 119.914 -0.430 0.000 2.841 403 V HA 0.879 4.999 4.120 0.000 0.000 0.310 403 V C 0.325 176.343 176.094 -0.127 0.000 1.090 403 V CA -0.247 61.893 62.300 -0.266 0.000 0.930 403 V CB 1.568 33.254 31.823 -0.228 0.000 1.014 403 V HN 1.269 nan 8.190 nan 0.000 0.425 404 T N 0.000 114.512 114.554 -0.070 0.000 3.816 404 T HA 0.000 4.350 4.350 0.000 0.000 0.228 404 T CA 0.000 62.074 62.100 -0.044 0.000 1.349 404 T CB 0.000 68.847 68.868 -0.036 0.000 0.612 404 T HN 0.000 nan 8.240 nan 0.000 0.658