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 3hzv_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVQSGGSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLAF DATA SEQUENCE IAKGYTTEYS SSVKGRFTIS RDNSQSFLYL QLRAEDSATY YcARDINPGL DATA SEQUENCE DYWGQGTSVT VSRAKTTPPS VYPLAPGXXX XXSMVTLGcL VKGYFPEPVT DATA SEQUENCE VTWNSGSLSS GVHTFPAVLQ SDLYTLSSSV TVPSSTWPSE TVTcNVAHPA DATA SEQUENCE SSTKVDKKIV PR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.555 176.600 -0.074 0.000 1.382 1 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 1 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 2 V N 4.327 124.120 119.914 -0.202 0.000 2.470 2 V HA 0.262 4.276 4.120 -0.177 0.000 0.276 2 V C 0.041 176.029 176.094 -0.177 0.000 1.040 2 V CA 0.381 62.496 62.300 -0.308 0.000 1.008 2 V CB 0.860 32.057 31.823 -1.043 0.000 0.990 2 V HN 0.494 nan 8.190 nan 0.000 0.477 3 K N 5.628 125.998 120.400 -0.049 0.000 2.397 3 K HA 0.723 4.937 4.320 -0.177 0.000 0.253 3 K C -1.428 175.168 176.600 -0.007 0.000 0.932 3 K CA -0.644 55.629 56.287 -0.023 0.000 0.795 3 K CB 2.187 34.670 32.500 -0.029 0.000 1.159 3 K HN 0.492 nan 8.250 nan 0.000 0.424 4 L N 2.854 124.073 121.223 -0.007 0.000 2.381 4 L HA 0.562 4.796 4.340 -0.177 0.000 0.274 4 L C -1.004 175.841 176.870 -0.040 0.000 0.988 4 L CA -1.176 53.640 54.840 -0.039 0.000 0.824 4 L CB 2.026 44.073 42.059 -0.021 0.000 1.263 4 L HN 0.238 nan 8.230 nan 0.000 0.410 5 V N 2.135 121.985 119.914 -0.106 0.000 2.447 5 V HA 0.295 4.309 4.120 -0.177 0.000 0.292 5 V C -0.344 175.705 176.094 -0.076 0.000 1.021 5 V CA -0.687 61.572 62.300 -0.068 0.000 0.850 5 V CB 1.781 33.561 31.823 -0.073 0.000 1.005 5 V HN 0.679 nan 8.190 nan 0.000 0.426 6 E N 2.193 122.400 120.200 0.012 0.000 2.373 6 E HA 0.726 4.970 4.350 -0.177 0.000 0.263 6 E C -0.203 176.439 176.600 0.069 0.000 1.073 6 E CA 0.021 56.473 56.400 0.086 0.000 0.894 6 E CB 1.173 30.986 29.700 0.188 0.000 1.008 6 E HN 0.692 nan 8.360 nan 0.000 0.420 7 S N -0.283 115.474 115.700 0.096 0.000 2.625 7 S HA 0.683 5.046 4.470 -0.177 0.000 0.271 7 S C 0.347 174.980 174.600 0.055 0.000 1.161 7 S CA -0.448 57.790 58.200 0.065 0.000 0.820 7 S CB 1.838 65.081 63.200 0.072 0.000 1.137 7 S HN 0.806 nan 8.310 nan 0.000 0.470 8 G N 0.025 108.834 108.800 0.015 0.000 2.179 8 G HA2 -0.096 3.758 3.960 -0.177 0.000 0.220 8 G HA3 -0.096 3.758 3.960 -0.177 0.000 0.220 8 G C 0.444 175.300 174.900 -0.074 0.000 0.990 8 G CA -0.072 45.017 45.100 -0.020 0.000 0.646 8 G HN 1.174 nan 8.290 nan 0.000 0.517 9 G N -0.305 108.453 108.800 -0.070 0.000 2.636 9 G HA2 0.729 4.583 3.960 -0.177 0.000 0.246 9 G HA3 0.729 4.583 3.960 -0.177 0.000 0.246 9 G C 0.659 175.506 174.900 -0.087 0.000 1.216 9 G CA 1.065 46.107 45.100 -0.096 0.000 0.854 9 G HN 1.729 nan 8.290 nan 0.000 0.572 10 G N -0.965 107.781 108.800 -0.091 0.000 2.367 10 G HA2 0.445 4.299 3.960 -0.177 0.000 0.272 10 G HA3 0.445 4.299 3.960 -0.177 0.000 0.272 10 G C -1.683 173.174 174.900 -0.071 0.000 1.271 10 G CA -0.494 44.554 45.100 -0.086 0.000 0.893 10 G HN 1.167 nan 8.290 nan 0.000 0.485 11 L N 0.631 121.822 121.223 -0.053 0.000 2.292 11 L HA 0.847 5.081 4.340 -0.177 0.000 0.284 11 L C -0.086 176.786 176.870 0.003 0.000 1.065 11 L CA -0.716 54.117 54.840 -0.012 0.000 0.806 11 L CB 1.289 43.364 42.059 0.027 0.000 1.175 11 L HN 1.092 nan 8.230 nan 0.000 0.431 12 V N 5.419 125.344 119.914 0.018 0.000 2.888 12 V HA 0.462 4.476 4.120 -0.177 0.000 0.309 12 V C -0.640 175.476 176.094 0.038 0.000 1.114 12 V CA -0.579 61.727 62.300 0.009 0.000 0.940 12 V CB 2.269 34.075 31.823 -0.030 0.000 1.021 12 V HN 0.906 nan 8.190 nan 0.000 0.426 13 Q N 2.611 122.430 119.800 0.032 0.000 2.354 13 Q HA 0.412 4.646 4.340 -0.177 0.000 0.244 13 Q C 0.159 176.180 176.000 0.034 0.000 0.969 13 Q CA -0.339 55.489 55.803 0.041 0.000 0.885 13 Q CB 1.096 29.852 28.738 0.031 0.000 1.241 13 Q HN 0.862 nan 8.270 nan 0.000 0.461 14 S N 0.509 116.234 115.700 0.041 0.000 2.558 14 S HA 0.191 4.555 4.470 -0.177 0.000 0.293 14 S C 1.144 175.760 174.600 0.027 0.000 1.292 14 S CA 0.331 58.554 58.200 0.039 0.000 1.063 14 S CB 0.358 63.581 63.200 0.038 0.000 0.831 14 S HN 0.983 nan 8.310 nan 0.000 0.499 15 G N 1.892 110.708 108.800 0.027 0.000 2.205 15 G HA2 -0.194 3.660 3.960 -0.177 0.000 0.261 15 G HA3 -0.194 3.660 3.960 -0.177 0.000 0.261 15 G C 0.445 175.350 174.900 0.008 0.000 0.980 15 G CA 0.022 45.134 45.100 0.019 0.000 0.632 15 G HN 1.151 nan 8.290 nan 0.000 0.533 16 G N -0.598 108.204 108.800 0.004 0.000 2.563 16 G HA2 0.601 4.455 3.960 -0.177 0.000 0.283 16 G HA3 0.601 4.455 3.960 -0.177 0.000 0.283 16 G C -0.012 174.868 174.900 -0.032 0.000 1.309 16 G CA 0.701 45.794 45.100 -0.013 0.000 1.022 16 G HN 0.876 nan 8.290 nan 0.000 0.501 17 S N -1.516 114.151 115.700 -0.056 0.000 2.599 17 S HA 0.722 5.086 4.470 -0.177 0.000 0.294 17 S C -1.339 173.187 174.600 -0.124 0.000 1.094 17 S CA -0.368 57.776 58.200 -0.093 0.000 0.931 17 S CB 1.812 64.962 63.200 -0.084 0.000 1.093 17 S HN 0.578 nan 8.310 nan 0.000 0.488 18 L N 1.865 122.976 121.223 -0.187 0.000 2.545 18 L HA 0.588 4.822 4.340 -0.177 0.000 0.258 18 L C -1.145 175.568 176.870 -0.262 0.000 0.942 18 L CA -0.307 54.409 54.840 -0.208 0.000 0.855 18 L CB 2.005 43.923 42.059 -0.236 0.000 1.374 18 L HN 0.721 nan 8.230 nan 0.000 0.411 19 R N 4.161 124.539 120.500 -0.203 0.000 2.393 19 R HA 0.760 4.994 4.340 -0.177 0.000 0.315 19 R C -1.604 174.607 176.300 -0.148 0.000 0.952 19 R CA -0.577 55.410 56.100 -0.189 0.000 0.842 19 R CB 1.011 31.240 30.300 -0.118 0.000 1.163 19 R HN 0.730 nan 8.270 nan 0.000 0.450 20 L N 2.997 124.080 121.223 -0.233 0.000 2.357 20 L HA 0.489 4.723 4.340 -0.177 0.000 0.273 20 L C 0.176 177.134 176.870 0.148 0.000 1.080 20 L CA -0.647 54.097 54.840 -0.160 0.000 0.803 20 L CB 1.783 43.543 42.059 -0.499 0.000 1.174 20 L HN 0.762 nan 8.230 nan 0.000 0.443 21 S N 0.519 116.379 115.700 0.267 0.000 2.600 21 S HA 0.627 4.990 4.470 -0.177 0.000 0.300 21 S C -0.893 173.832 174.600 0.209 0.000 1.087 21 S CA -0.817 57.570 58.200 0.312 0.000 0.965 21 S CB 2.024 65.478 63.200 0.423 0.000 1.089 21 S HN 0.735 nan 8.310 nan 0.000 0.496 22 c N 2.418 120.954 118.600 -0.105 0.000 2.571 22 c HA 0.797 5.260 4.570 -0.177 0.000 0.343 22 c C 0.192 173.817 174.090 -0.775 0.000 1.082 22 c CA -0.094 56.051 56.329 -0.307 0.000 1.339 22 c CB -0.493 41.799 42.510 -0.363 0.000 1.893 22 c HN 1.217 nan 8.230 nan 0.000 0.445 23 A N 4.910 127.184 122.820 -0.911 0.000 2.328 23 A HA 0.746 4.960 4.320 -0.177 0.000 0.284 23 A C 0.492 177.694 177.584 -0.638 0.000 1.160 23 A CA 0.315 51.582 52.037 -1.284 0.000 0.818 23 A CB 0.453 18.894 19.000 -0.932 0.000 1.087 23 A HN 1.365 nan 8.150 nan 0.000 0.504 24 T N -0.358 113.833 114.554 -0.604 0.000 2.924 24 T HA 0.854 5.098 4.350 -0.177 0.000 0.291 24 T C -0.246 174.243 174.700 -0.351 0.000 1.045 24 T CA 0.077 61.969 62.100 -0.347 0.000 1.015 24 T CB 1.527 70.240 68.868 -0.257 0.000 1.103 24 T HN 1.924 nan 8.240 nan 0.000 0.496 25 S N -0.638 114.916 115.700 -0.243 0.000 2.615 25 S HA 0.685 5.049 4.470 -0.177 0.000 0.268 25 S C 0.604 175.136 174.600 -0.112 0.000 1.146 25 S CA -0.114 57.939 58.200 -0.245 0.000 0.818 25 S CB 0.835 63.947 63.200 -0.146 0.000 1.111 25 S HN 2.496 nan 8.310 nan 0.000 0.465 26 G N 0.053 108.794 108.800 -0.098 0.000 2.157 26 G HA2 0.016 3.870 3.960 -0.177 0.000 0.239 26 G HA3 0.016 3.870 3.960 -0.177 0.000 0.239 26 G C -0.201 174.778 174.900 0.131 0.000 0.982 26 G CA 0.634 45.742 45.100 0.014 0.000 0.650 26 G HN 2.091 nan 8.290 nan 0.000 0.527 27 F N -2.477 117.427 119.950 -0.076 0.000 2.741 27 F HA 0.694 5.123 4.527 -0.164 0.000 0.311 27 F C -0.183 175.661 175.800 0.074 0.000 1.149 27 F CA -0.932 57.048 58.000 -0.034 0.000 0.930 27 F CB 0.459 39.356 39.000 -0.172 0.000 1.312 27 F HN 0.004 nan 8.300 nan 0.000 0.450 28 T N 3.549 118.266 114.554 0.272 0.000 2.978 28 T HA 0.071 4.315 4.350 -0.177 0.000 0.278 28 T C 0.785 175.692 174.700 0.346 0.000 0.945 28 T CA 0.093 62.324 62.100 0.218 0.000 1.070 28 T CB -0.550 68.457 68.868 0.232 0.000 0.948 28 T HN 0.574 nan 8.240 nan 0.000 0.617 29 F N 3.952 123.829 119.950 -0.122 0.000 2.063 29 F HA -0.244 4.183 4.527 -0.168 0.000 0.298 29 F C 2.612 178.570 175.800 0.262 0.000 1.109 29 F CA 2.329 60.313 58.000 -0.027 0.000 1.212 29 F CB -0.817 38.068 39.000 -0.192 0.000 0.973 29 F HN 0.574 nan 8.300 nan 0.000 0.480 30 T N -2.952 111.703 114.554 0.168 0.000 3.051 30 T HA -0.125 4.119 4.350 -0.177 0.000 0.269 30 T C 1.431 176.195 174.700 0.107 0.000 1.127 30 T CA 1.237 63.420 62.100 0.138 0.000 1.107 30 T CB -0.524 68.493 68.868 0.249 0.000 0.898 30 T HN 0.205 nan 8.240 nan 0.000 0.517 31 D N 0.095 120.569 120.400 0.124 0.000 2.317 31 D HA 0.119 4.653 4.640 -0.177 0.000 0.211 31 D C -0.374 175.818 176.300 -0.179 0.000 0.966 31 D CA 0.563 54.541 54.000 -0.036 0.000 0.876 31 D CB -0.021 40.733 40.800 -0.078 0.000 0.927 31 D HN 0.522 nan 8.370 nan 0.000 0.519 32 Y N -0.412 119.918 120.300 0.049 0.000 2.377 32 Y HA 0.251 4.686 4.550 -0.191 0.000 0.339 32 Y C 0.087 176.024 175.900 0.062 0.000 1.011 32 Y CA -1.265 56.868 58.100 0.054 0.000 1.093 32 Y CB 0.826 39.316 38.460 0.050 0.000 1.201 32 Y HN -0.205 nan 8.280 nan 0.000 0.455 33 Y N 2.838 123.119 120.300 -0.032 0.000 2.550 33 Y HA 0.170 4.682 4.550 -0.063 0.000 0.343 33 Y C 0.193 176.068 175.900 -0.043 0.000 1.245 33 Y CA -0.572 57.471 58.100 -0.094 0.000 1.462 33 Y CB 0.331 38.625 38.460 -0.277 0.000 1.340 33 Y HN 0.331 nan 8.280 nan 0.000 0.604 34 M N 1.430 121.106 119.600 0.127 0.000 2.393 34 M HA 0.363 4.737 4.480 -0.177 0.000 0.299 34 M C -0.668 175.695 176.300 0.105 0.000 1.103 34 M CA -0.685 54.647 55.300 0.052 0.000 0.910 34 M CB 2.163 34.771 32.600 0.013 0.000 1.659 34 M HN 0.484 nan 8.290 nan 0.000 0.445 35 S N 0.916 116.623 115.700 0.012 0.000 2.607 35 S HA 0.714 5.078 4.470 -0.177 0.000 0.303 35 S C -1.649 172.854 174.600 -0.163 0.000 1.086 35 S CA -0.573 57.693 58.200 0.110 0.000 0.995 35 S CB 1.539 64.946 63.200 0.344 0.000 1.084 35 S HN 0.603 nan 8.310 nan 0.000 0.507 36 W N 1.257 122.541 121.300 -0.027 0.000 2.573 36 W HA 0.681 5.240 4.660 -0.169 0.000 0.326 36 W C -0.929 175.555 176.519 -0.058 0.000 1.049 36 W CA -0.465 56.877 57.345 -0.005 0.000 1.220 36 W CB 1.345 30.836 29.460 0.052 0.000 1.373 36 W HN 0.288 nan 8.180 nan 0.000 0.507 37 V N 3.913 124.035 119.914 0.346 0.000 2.789 37 V HA 0.604 4.617 4.120 -0.177 0.000 0.311 37 V C -0.272 176.019 176.094 0.327 0.000 1.073 37 V CA -1.286 61.197 62.300 0.305 0.000 0.921 37 V CB 1.911 33.950 31.823 0.360 0.000 1.009 37 V HN 0.616 nan 8.190 nan 0.000 0.426 38 R N 2.837 123.416 120.500 0.132 0.000 2.892 38 R HA 0.857 5.091 4.340 -0.177 0.000 0.265 38 R C -1.100 175.213 176.300 0.022 0.000 1.025 38 R CA -0.925 55.092 56.100 -0.139 0.000 0.982 38 R CB 2.303 32.169 30.300 -0.723 0.000 1.185 38 R HN 0.633 nan 8.270 nan 0.000 0.484 39 Q N 1.434 121.212 119.800 -0.036 0.000 2.526 39 Q HA 0.351 4.585 4.340 -0.177 0.000 0.238 39 Q C -2.699 173.311 176.000 0.016 0.000 0.866 39 Q CA -1.996 53.846 55.803 0.064 0.000 0.801 39 Q CB 2.574 31.437 28.738 0.208 0.000 1.380 39 Q HN 0.477 nan 8.270 nan 0.000 0.446 40 P HA 0.159 nan 4.420 nan 0.000 0.271 40 P C -2.565 174.766 177.300 0.052 0.000 1.218 40 P CA -1.073 62.047 63.100 0.034 0.000 0.780 40 P CB 0.050 31.776 31.700 0.043 0.000 0.901 41 P HA -0.042 nan 4.420 nan 0.000 0.257 41 P C 1.041 178.379 177.300 0.064 0.000 1.162 41 P CA 1.710 64.847 63.100 0.063 0.000 0.762 41 P CB -0.319 31.426 31.700 0.074 0.000 0.753 42 G N 1.941 110.777 108.800 0.060 0.000 2.184 42 G HA2 -0.255 3.599 3.960 -0.177 0.000 0.264 42 G HA3 -0.255 3.599 3.960 -0.177 0.000 0.264 42 G C 0.204 175.134 174.900 0.049 0.000 0.975 42 G CA 0.086 45.218 45.100 0.054 0.000 0.642 42 G HN 0.542 nan 8.290 nan 0.000 0.536 43 K N -0.240 120.191 120.400 0.052 0.000 2.316 43 K HA 0.809 5.023 4.320 -0.177 0.000 0.234 43 K C 0.512 177.144 176.600 0.054 0.000 1.054 43 K CA -0.325 55.992 56.287 0.050 0.000 0.879 43 K CB 1.634 34.164 32.500 0.049 0.000 1.252 43 K HN 0.454 nan 8.250 nan 0.000 0.471 44 A N 0.897 123.749 122.820 0.054 0.000 2.313 44 A HA 0.353 4.567 4.320 -0.177 0.000 0.261 44 A C 0.027 177.662 177.584 0.085 0.000 1.090 44 A CA -0.462 51.611 52.037 0.060 0.000 0.807 44 A CB -0.089 18.944 19.000 0.056 0.000 1.055 44 A HN 0.571 nan 8.150 nan 0.000 0.492 45 L N 0.717 122.001 121.223 0.102 0.000 2.456 45 L HA 0.229 4.463 4.340 -0.177 0.000 0.272 45 L C 0.731 177.704 176.870 0.172 0.000 1.189 45 L CA 0.427 55.365 54.840 0.162 0.000 0.846 45 L CB 0.293 42.463 42.059 0.184 0.000 1.111 45 L HN 0.815 nan 8.230 nan 0.000 0.475 46 E N 2.642 122.957 120.200 0.191 0.000 2.244 46 E HA 0.118 4.361 4.350 -0.177 0.000 0.260 46 E C -1.462 175.290 176.600 0.254 0.000 0.884 46 E CA -0.783 55.733 56.400 0.193 0.000 0.777 46 E CB 1.100 30.867 29.700 0.111 0.000 1.197 46 E HN 0.484 nan 8.360 nan 0.000 0.416 47 W N 6.354 127.737 121.300 0.138 0.000 2.216 47 W HA 0.164 4.724 4.660 -0.168 0.000 0.326 47 W C -0.362 176.243 176.519 0.144 0.000 1.319 47 W CA 0.079 57.515 57.345 0.152 0.000 1.213 47 W CB 0.588 30.130 29.460 0.136 0.000 1.171 47 W HN 0.657 nan 8.180 nan 0.000 0.557 48 L N 4.238 125.006 121.223 -0.759 0.000 2.600 48 L HA 0.537 4.771 4.340 -0.177 0.000 0.213 48 L C 0.661 176.897 176.870 -1.057 0.000 1.045 48 L CA 0.216 54.699 54.840 -0.594 0.000 0.863 48 L CB -0.377 41.618 42.059 -0.108 0.000 1.189 48 L HN 0.522 nan 8.230 nan 0.000 0.484 49 A N 0.240 122.191 122.820 -1.447 0.000 2.599 49 A HA 0.585 4.799 4.320 -0.177 0.000 0.294 49 A C -1.828 175.570 177.584 -0.310 0.000 1.055 49 A CA -0.449 51.022 52.037 -0.944 0.000 0.683 49 A CB 1.195 19.952 19.000 -0.406 0.000 1.278 49 A HN 0.095 nan 8.150 nan 0.000 0.412 50 F N 0.065 120.038 119.950 0.039 0.000 2.629 50 F HA 0.924 5.369 4.527 -0.136 0.000 0.316 50 F C -0.859 174.951 175.800 0.016 0.000 1.081 50 F CA -1.656 56.448 58.000 0.174 0.000 0.954 50 F CB 0.904 40.163 39.000 0.431 0.000 1.337 50 F HN 0.775 nan 8.300 nan 0.000 0.474 51 I N 0.938 121.769 120.570 0.436 0.000 3.294 51 I HA 0.599 4.663 4.170 -0.177 0.000 0.311 51 I C 1.207 177.338 176.117 0.023 0.000 1.111 51 I CA -0.470 60.972 61.300 0.236 0.000 0.976 51 I CB 2.021 40.120 38.000 0.165 0.000 1.260 51 I HN 1.137 nan 8.210 nan 0.000 0.474 52 A N 2.096 124.755 122.820 -0.267 0.000 4.110 52 A HA -0.336 3.878 4.320 -0.177 0.000 0.235 52 A C 1.374 178.858 177.584 -0.167 0.000 0.729 52 A CA 2.537 54.474 52.037 -0.167 0.000 1.089 52 A CB -1.452 17.489 19.000 -0.098 0.000 1.235 52 A HN 0.700 nan 8.150 nan 0.000 0.592 53 K N -1.260 119.013 120.400 -0.211 0.000 2.374 53 K HA 0.349 4.563 4.320 -0.177 0.000 0.196 53 K C 1.276 177.760 176.600 -0.193 0.000 1.023 53 K CA 0.921 57.110 56.287 -0.164 0.000 1.103 53 K CB -0.327 32.076 32.500 -0.162 0.000 0.848 53 K HN 1.647 nan 8.250 nan 0.000 0.528 54 G N 1.640 110.249 108.800 -0.319 0.000 2.147 54 G HA2 -0.329 3.525 3.960 -0.177 0.000 0.244 54 G HA3 -0.329 3.525 3.960 -0.177 0.000 0.244 54 G C -0.226 174.596 174.900 -0.129 0.000 1.005 54 G CA 0.083 45.032 45.100 -0.252 0.000 0.713 54 G HN 0.243 nan 8.290 nan 0.000 0.515 55 Y N -1.333 118.935 120.300 -0.054 0.000 3.589 55 Y HA -0.277 4.166 4.550 -0.178 0.000 0.218 55 Y C 1.686 177.577 175.900 -0.016 0.000 1.234 55 Y CA 1.428 59.499 58.100 -0.048 0.000 1.576 55 Y CB -2.859 35.600 38.460 -0.001 0.000 1.487 55 Y HN 1.100 nan 8.280 nan 0.000 0.616 56 T N -1.891 112.703 114.554 0.067 0.000 2.860 56 T HA 0.551 4.795 4.350 -0.177 0.000 0.299 56 T C 0.651 175.408 174.700 0.095 0.000 1.045 56 T CA -0.116 62.033 62.100 0.081 0.000 1.071 56 T CB 2.173 71.075 68.868 0.057 0.000 0.985 56 T HN 0.506 nan 8.240 nan 0.000 0.537 57 T N -0.715 113.888 114.554 0.081 0.000 2.932 57 T HA 0.722 4.965 4.350 -0.177 0.000 0.289 57 T C -1.087 173.525 174.700 -0.147 0.000 1.039 57 T CA -1.005 61.080 62.100 -0.024 0.000 1.024 57 T CB 1.902 70.758 68.868 -0.021 0.000 1.090 57 T HN 0.696 nan 8.240 nan 0.000 0.496 58 E N 0.578 120.485 120.200 -0.487 0.000 2.383 58 E HA 0.474 4.718 4.350 -0.177 0.000 0.275 58 E C -1.659 174.564 176.600 -0.629 0.000 0.918 58 E CA -0.576 55.556 56.400 -0.446 0.000 0.764 58 E CB 2.472 31.802 29.700 -0.616 0.000 1.252 58 E HN 0.787 nan 8.360 nan 0.000 0.449 59 Y N -0.460 119.819 120.300 -0.035 0.000 2.553 59 Y HA 0.243 4.691 4.550 -0.169 0.000 0.347 59 Y C 0.540 176.467 175.900 0.046 0.000 1.019 59 Y CA -0.954 57.091 58.100 -0.092 0.000 1.032 59 Y CB 1.921 40.340 38.460 -0.068 0.000 1.284 59 Y HN 0.457 nan 8.280 nan 0.000 0.466 60 S N -0.282 115.496 115.700 0.130 0.000 2.585 60 S HA 0.075 4.439 4.470 -0.177 0.000 0.273 60 S C 1.052 175.716 174.600 0.108 0.000 1.339 60 S CA -0.034 58.293 58.200 0.211 0.000 1.028 60 S CB 1.150 64.448 63.200 0.164 0.000 0.906 60 S HN 0.815 nan 8.310 nan 0.000 0.528 61 S N 1.517 117.272 115.700 0.092 0.000 2.419 61 S HA -0.165 4.199 4.470 -0.177 0.000 0.233 61 S C 1.956 176.543 174.600 -0.021 0.000 1.016 61 S CA 0.971 59.191 58.200 0.034 0.000 0.974 61 S CB -1.279 61.943 63.200 0.037 0.000 0.786 61 S HN 1.116 nan 8.310 nan 0.000 0.492 62 S N 1.651 117.336 115.700 -0.025 0.000 2.442 62 S HA -0.048 4.316 4.470 -0.177 0.000 0.236 62 S C 1.626 176.104 174.600 -0.203 0.000 1.007 62 S CA 0.868 59.019 58.200 -0.082 0.000 0.965 62 S CB -0.660 62.507 63.200 -0.055 0.000 0.773 62 S HN 1.092 nan 8.310 nan 0.000 0.504 63 V N -3.329 116.441 119.914 -0.241 0.000 3.411 63 V HA 0.459 4.473 4.120 -0.177 0.000 0.287 63 V C 0.340 176.250 176.094 -0.306 0.000 1.543 63 V CA -0.563 61.457 62.300 -0.467 0.000 1.028 63 V CB -0.619 30.737 31.823 -0.778 0.000 0.840 63 V HN 0.251 nan 8.190 nan 0.000 0.435 64 K N 1.481 121.772 120.400 -0.181 0.000 2.489 64 K HA 0.408 4.622 4.320 -0.177 0.000 0.278 64 K C 1.336 177.803 176.600 -0.221 0.000 1.000 64 K CA 1.363 57.506 56.287 -0.240 0.000 1.012 64 K CB 0.324 32.767 32.500 -0.096 0.000 0.903 64 K HN 0.884 nan 8.250 nan 0.000 0.485 65 G N 3.095 111.728 108.800 -0.278 0.000 2.199 65 G HA2 -0.303 3.551 3.960 -0.177 0.000 0.254 65 G HA3 -0.303 3.551 3.960 -0.177 0.000 0.254 65 G C 0.863 175.699 174.900 -0.107 0.000 0.982 65 G CA 0.624 45.625 45.100 -0.164 0.000 0.632 65 G HN 0.712 nan 8.290 nan 0.000 0.529 66 R N -1.701 118.742 120.500 -0.096 0.000 2.320 66 R HA 0.473 4.707 4.340 -0.177 0.000 0.193 66 R C 0.011 176.495 176.300 0.307 0.000 0.885 66 R CA 0.038 56.172 56.100 0.056 0.000 1.085 66 R CB 0.362 30.660 30.300 -0.003 0.000 1.253 66 R HN 0.155 nan 8.270 nan 0.000 0.636 67 F N 0.456 120.314 119.950 -0.154 0.000 2.450 67 F HA 0.455 4.875 4.527 -0.179 0.000 0.332 67 F C -0.193 175.533 175.800 -0.123 0.000 1.093 67 F CA -0.921 57.015 58.000 -0.106 0.000 1.003 67 F CB 2.128 41.107 39.000 -0.035 0.000 1.151 67 F HN -0.259 nan 8.300 nan 0.000 0.474 68 T N 4.474 119.117 114.554 0.147 0.000 2.847 68 T HA 0.456 4.700 4.350 -0.177 0.000 0.291 68 T C -0.415 174.455 174.700 0.284 0.000 0.998 68 T CA -0.382 61.843 62.100 0.208 0.000 0.967 68 T CB 1.162 70.082 68.868 0.088 0.000 0.954 68 T HN 0.481 nan 8.240 nan 0.000 0.441 69 I N 3.917 124.757 120.570 0.451 0.000 2.396 69 I HA 0.629 4.693 4.170 -0.177 0.000 0.292 69 I C 0.094 176.388 176.117 0.294 0.000 0.999 69 I CA 0.146 61.644 61.300 0.331 0.000 1.310 69 I CB 0.634 38.794 38.000 0.267 0.000 1.404 69 I HN 0.792 nan 8.210 nan 0.000 0.496 70 S N 7.160 123.058 115.700 0.330 0.000 2.671 70 S HA 0.748 5.112 4.470 -0.177 0.000 0.277 70 S C -0.988 173.834 174.600 0.370 0.000 1.165 70 S CA -1.045 57.330 58.200 0.292 0.000 0.822 70 S CB 2.145 65.484 63.200 0.233 0.000 1.150 70 S HN 0.863 nan 8.310 nan 0.000 0.479 71 R N 0.113 120.796 120.500 0.304 0.000 2.740 71 R HA 0.625 4.859 4.340 -0.177 0.000 0.273 71 R C -2.158 174.321 176.300 0.298 0.000 0.998 71 R CA -0.722 55.587 56.100 0.349 0.000 0.900 71 R CB 1.640 32.117 30.300 0.295 0.000 1.223 71 R HN 0.670 nan 8.270 nan 0.000 0.466 72 D N 1.234 121.840 120.400 0.343 0.000 2.440 72 D HA 0.213 4.747 4.640 -0.177 0.000 0.239 72 D C -0.574 175.827 176.300 0.168 0.000 1.084 72 D CA -0.461 53.672 54.000 0.221 0.000 0.843 72 D CB 1.433 42.389 40.800 0.261 0.000 1.097 72 D HN 0.712 nan 8.370 nan 0.000 0.531 73 N N 0.819 119.590 118.700 0.118 0.000 2.467 73 N HA -0.093 4.540 4.740 -0.177 0.000 0.184 73 N C 1.732 177.300 175.510 0.098 0.000 1.106 73 N CA 0.305 53.456 53.050 0.170 0.000 0.892 73 N CB 0.452 38.979 38.487 0.067 0.000 0.969 73 N HN 0.314 nan 8.380 nan 0.000 0.454 74 S N 0.798 116.525 115.700 0.046 0.000 2.406 74 S HA -0.150 4.214 4.470 -0.177 0.000 0.224 74 S C 1.690 176.283 174.600 -0.012 0.000 1.030 74 S CA 0.469 58.679 58.200 0.017 0.000 0.958 74 S CB -0.235 62.967 63.200 0.003 0.000 0.811 74 S HN 0.463 nan 8.310 nan 0.000 0.489 75 Q N 0.515 120.299 119.800 -0.026 0.000 2.219 75 Q HA 0.442 4.676 4.340 -0.177 0.000 0.209 75 Q C -0.259 175.737 176.000 -0.006 0.000 0.854 75 Q CA 0.206 55.985 55.803 -0.039 0.000 0.960 75 Q CB 0.106 28.761 28.738 -0.139 0.000 1.116 75 Q HN 0.239 nan 8.270 nan 0.000 0.500 76 S N 0.115 115.702 115.700 -0.188 0.000 3.682 76 S HA -0.149 4.215 4.470 -0.177 0.000 0.354 76 S C -0.643 173.400 174.600 -0.928 0.000 1.034 76 S CA 0.442 58.160 58.200 -0.802 0.000 1.084 76 S CB -1.582 61.227 63.200 -0.653 0.000 0.903 76 S HN 0.489 nan 8.310 nan 0.000 0.470 77 F N 0.270 119.777 119.950 -0.738 0.000 2.458 77 F HA 0.757 5.178 4.527 -0.175 0.000 0.330 77 F C 0.142 175.653 175.800 -0.481 0.000 1.082 77 F CA -1.250 56.370 58.000 -0.633 0.000 0.995 77 F CB 1.288 39.933 39.000 -0.592 0.000 1.170 77 F HN 0.210 nan 8.300 nan 0.000 0.478 78 L N 3.461 124.484 121.223 -0.333 0.000 2.329 78 L HA 0.587 4.821 4.340 -0.177 0.000 0.279 78 L C -1.766 175.049 176.870 -0.092 0.000 1.014 78 L CA -0.522 54.294 54.840 -0.041 0.000 0.814 78 L CB 0.983 43.040 42.059 -0.003 0.000 1.257 78 L HN 0.457 nan 8.230 nan 0.000 0.424 79 Y N 4.401 124.991 120.300 0.483 0.000 2.536 79 Y HA 0.706 5.151 4.550 -0.175 0.000 0.347 79 Y C -0.947 175.162 175.900 0.349 0.000 1.000 79 Y CA -0.886 57.460 58.100 0.412 0.000 1.051 79 Y CB 2.010 40.596 38.460 0.210 0.000 1.259 79 Y HN 0.490 nan 8.280 nan 0.000 0.468 80 L N 2.810 124.060 121.223 0.047 0.000 2.406 80 L HA 0.499 4.733 4.340 -0.177 0.000 0.270 80 L C -0.971 175.683 176.870 -0.361 0.000 0.982 80 L CA -0.604 53.998 54.840 -0.398 0.000 0.843 80 L CB 1.387 42.639 42.059 -1.346 0.000 1.225 80 L HN 0.690 nan 8.230 nan 0.000 0.412 81 Q N 4.288 123.958 119.800 -0.216 0.000 2.230 81 Q HA 0.859 5.093 4.340 -0.177 0.000 0.248 81 Q C -1.776 173.983 176.000 -0.402 0.000 0.915 81 Q CA 0.032 55.687 55.803 -0.246 0.000 0.900 81 Q CB 1.306 29.972 28.738 -0.120 0.000 1.229 81 Q HN 0.734 nan 8.270 nan 0.000 0.439 82 L N 2.545 123.811 121.223 0.072 0.000 2.731 82 L HA 0.545 4.779 4.340 -0.177 0.000 0.256 82 L C -0.906 176.014 176.870 0.084 0.000 0.947 82 L CA -0.659 54.242 54.840 0.101 0.000 0.914 82 L CB 2.176 44.267 42.059 0.054 0.000 1.470 82 L HN 0.696 nan 8.230 nan 0.000 0.421 83 R N 0.365 120.926 120.500 0.102 0.000 2.912 83 R HA 0.692 4.926 4.340 -0.177 0.000 0.262 83 R C 0.560 176.916 176.300 0.092 0.000 1.057 83 R CA -0.327 55.821 56.100 0.079 0.000 0.981 83 R CB 1.647 31.984 30.300 0.062 0.000 1.201 83 R HN 0.727 nan 8.270 nan 0.000 0.484 84 A N 0.930 123.798 122.820 0.080 0.000 1.940 84 A HA -0.194 4.019 4.320 -0.177 0.000 0.219 84 A C 1.407 179.048 177.584 0.094 0.000 1.176 84 A CA 1.713 53.803 52.037 0.089 0.000 0.631 84 A CB -0.409 18.638 19.000 0.077 0.000 0.814 84 A HN 0.751 nan 8.150 nan 0.000 0.446 85 E N 0.696 120.945 120.200 0.081 0.000 2.401 85 E HA -0.098 4.146 4.350 -0.177 0.000 0.199 85 E C 0.799 177.461 176.600 0.102 0.000 1.023 85 E CA 1.022 57.467 56.400 0.075 0.000 0.859 85 E CB -0.155 29.575 29.700 0.051 0.000 0.780 85 E HN 0.581 nan 8.360 nan 0.000 0.523 86 D N -0.129 120.359 120.400 0.146 0.000 2.349 86 D HA 0.037 4.571 4.640 -0.177 0.000 0.215 86 D C -0.156 176.308 176.300 0.273 0.000 1.016 86 D CA 0.240 54.388 54.000 0.247 0.000 0.870 86 D CB 0.150 41.141 40.800 0.318 0.000 0.917 86 D HN -0.048 nan 8.370 nan 0.000 0.524 87 S N 0.714 116.523 115.700 0.182 0.000 2.498 87 S HA 0.475 4.839 4.470 -0.177 0.000 0.281 87 S C 0.298 174.985 174.600 0.144 0.000 1.265 87 S CA -0.291 58.010 58.200 0.168 0.000 1.071 87 S CB 1.082 64.359 63.200 0.130 0.000 0.894 87 S HN 0.355 nan 8.310 nan 0.000 0.491 88 A N 3.151 126.073 122.820 0.171 0.000 2.489 88 A HA 0.582 4.796 4.320 -0.177 0.000 0.293 88 A C -0.558 177.076 177.584 0.083 0.000 1.004 88 A CA -0.972 51.097 52.037 0.053 0.000 0.626 88 A CB 0.396 19.321 19.000 -0.125 0.000 1.345 88 A HN 0.495 nan 8.150 nan 0.000 0.447 89 T N 1.537 116.071 114.554 -0.034 0.000 2.817 89 T HA 0.543 4.787 4.350 -0.177 0.000 0.293 89 T C -1.150 173.429 174.700 -0.203 0.000 0.964 89 T CA 0.733 62.779 62.100 -0.089 0.000 1.085 89 T CB -0.178 68.562 68.868 -0.213 0.000 0.921 89 T HN 0.325 nan 8.240 nan 0.000 0.502 90 Y N 2.389 122.597 120.300 -0.152 0.000 2.331 90 Y HA 0.451 4.894 4.550 -0.178 0.000 0.338 90 Y C -0.319 175.620 175.900 0.065 0.000 0.992 90 Y CA -1.120 56.999 58.100 0.031 0.000 1.121 90 Y CB 0.736 39.232 38.460 0.059 0.000 1.184 90 Y HN 0.566 nan 8.280 nan 0.000 0.469 91 Y N 1.876 122.459 120.300 0.472 0.000 2.387 91 Y HA 0.506 4.951 4.550 -0.175 0.000 0.336 91 Y C 0.287 176.281 175.900 0.155 0.000 1.067 91 Y CA -1.384 56.926 58.100 0.350 0.000 1.114 91 Y CB 1.184 39.897 38.460 0.422 0.000 1.208 91 Y HN 0.699 nan 8.280 nan 0.000 0.458 92 c N 0.989 119.552 118.600 -0.062 0.000 2.358 92 c HA 0.995 5.459 4.570 -0.177 0.000 0.342 92 c C -0.039 173.821 174.090 -0.383 0.000 1.234 92 c CA -0.729 55.241 56.329 -0.598 0.000 1.969 92 c CB -0.054 41.815 42.510 -1.069 0.000 2.346 92 c HN 0.997 nan 8.230 nan 0.000 0.525 93 A N 3.424 125.941 122.820 -0.505 0.000 2.422 93 A HA 0.760 4.974 4.320 -0.177 0.000 0.302 93 A C -0.368 176.987 177.584 -0.381 0.000 1.041 93 A CA -0.668 51.006 52.037 -0.604 0.000 0.708 93 A CB 0.900 19.149 19.000 -1.252 0.000 1.257 93 A HN 1.027 nan 8.150 nan 0.000 0.414 94 R N 1.660 121.976 120.500 -0.307 0.000 2.449 94 R HA 0.164 4.398 4.340 -0.177 0.000 0.296 94 R C -0.559 175.630 176.300 -0.184 0.000 1.047 94 R CA 0.035 55.973 56.100 -0.270 0.000 1.018 94 R CB 0.354 30.357 30.300 -0.496 0.000 0.962 94 R HN 0.878 nan 8.270 nan 0.000 0.428 95 D N 3.120 123.476 120.400 -0.073 0.000 2.509 95 D HA 0.202 4.736 4.640 -0.177 0.000 0.275 95 D C 0.373 176.655 176.300 -0.030 0.000 1.189 95 D CA -0.477 53.490 54.000 -0.056 0.000 1.098 95 D CB 0.492 41.287 40.800 -0.009 0.000 1.177 95 D HN 0.523 nan 8.370 nan 0.000 0.599 96 I N -1.005 119.409 120.570 -0.260 0.000 2.834 96 I HA 0.419 4.483 4.170 -0.177 0.000 0.305 96 I C -0.197 175.674 176.117 -0.410 0.000 1.008 96 I CA -0.621 60.452 61.300 -0.379 0.000 1.273 96 I CB 0.801 38.425 38.000 -0.627 0.000 1.432 96 I HN 0.064 nan 8.210 nan 0.000 0.557 97 N N 4.389 122.850 118.700 -0.398 0.000 2.716 97 N HA 0.395 5.029 4.740 -0.177 0.000 0.253 97 N C -2.073 173.246 175.510 -0.319 0.000 1.170 97 N CA -2.421 50.362 53.050 -0.446 0.000 0.807 97 N CB 1.069 39.077 38.487 -0.799 0.000 1.183 97 N HN 0.382 nan 8.380 nan 0.000 0.524 98 P HA 0.067 nan 4.420 nan 0.000 0.230 98 P C 1.020 178.239 177.300 -0.135 0.000 1.158 98 P CA 0.564 63.539 63.100 -0.208 0.000 0.769 98 P CB 0.145 31.727 31.700 -0.196 0.000 0.807 99 G N -0.369 108.352 108.800 -0.131 0.000 2.985 99 G HA2 0.086 3.940 3.960 -0.177 0.000 0.209 99 G HA3 0.086 3.940 3.960 -0.177 0.000 0.209 99 G C 0.535 175.376 174.900 -0.098 0.000 1.165 99 G CA -0.127 44.914 45.100 -0.098 0.000 0.776 99 G HN 0.222 nan 8.290 nan 0.000 0.541 100 L N 2.222 123.456 121.223 0.018 0.000 2.288 100 L HA 0.266 4.500 4.340 -0.177 0.000 0.283 100 L C 0.546 177.466 176.870 0.084 0.000 1.072 100 L CA -0.671 54.151 54.840 -0.031 0.000 0.862 100 L CB 1.343 43.336 42.059 -0.111 0.000 1.245 100 L HN 0.125 nan 8.230 nan 0.000 0.432 101 D N 1.141 121.526 120.400 -0.025 0.000 2.327 101 D HA -0.073 4.461 4.640 -0.177 0.000 0.205 101 D C -0.042 176.085 176.300 -0.288 0.000 0.989 101 D CA 0.665 54.598 54.000 -0.113 0.000 0.873 101 D CB 0.181 40.891 40.800 -0.151 0.000 0.955 101 D HN 0.247 nan 8.370 nan 0.000 0.515 102 Y N -1.224 119.071 120.300 -0.009 0.000 2.442 102 Y HA 0.462 4.899 4.550 -0.188 0.000 0.344 102 Y C -1.041 174.880 175.900 0.035 0.000 0.976 102 Y CA -1.179 56.945 58.100 0.041 0.000 1.040 102 Y CB 1.618 39.998 38.460 -0.133 0.000 1.228 102 Y HN -0.238 nan 8.280 nan 0.000 0.451 103 W N 1.082 122.404 121.300 0.036 0.000 2.819 103 W HA 0.690 5.242 4.660 -0.179 0.000 0.337 103 W C 0.300 176.855 176.519 0.059 0.000 1.077 103 W CA -1.324 56.025 57.345 0.005 0.000 1.226 103 W CB 1.517 30.916 29.460 -0.103 0.000 1.419 103 W HN 0.692 nan 8.180 nan 0.000 0.502 104 G N 1.380 110.358 108.800 0.295 0.000 2.653 104 G HA2 0.210 4.064 3.960 -0.177 0.000 0.265 104 G HA3 0.210 4.064 3.960 -0.177 0.000 0.265 104 G C 0.746 175.862 174.900 0.360 0.000 1.237 104 G CA -0.277 44.970 45.100 0.244 0.000 0.946 104 G HN 0.515 nan 8.290 nan 0.000 0.522 105 Q N -0.323 119.628 119.800 0.251 0.000 2.378 105 Q HA 0.218 4.452 4.340 -0.177 0.000 0.205 105 Q C 0.878 177.043 176.000 0.276 0.000 0.954 105 Q CA 1.143 57.097 55.803 0.251 0.000 0.901 105 Q CB -0.457 28.361 28.738 0.133 0.000 0.981 105 Q HN 1.875 nan 8.270 nan 0.000 0.483 106 G N 0.157 109.077 108.800 0.200 0.000 2.692 106 G HA2 -0.148 3.706 3.960 -0.177 0.000 0.686 106 G HA3 -0.148 3.706 3.960 -0.177 0.000 0.686 106 G C -1.119 173.762 174.900 -0.032 0.000 1.243 106 G CA -0.154 44.885 45.100 -0.103 0.000 0.782 106 G HN 0.363 nan 8.290 nan 0.000 0.625 107 T N -0.343 114.207 114.554 -0.008 0.000 2.848 107 T HA 0.683 4.927 4.350 -0.177 0.000 0.285 107 T C 0.257 174.972 174.700 0.025 0.000 0.995 107 T CA 0.599 62.711 62.100 0.019 0.000 0.970 107 T CB 1.460 70.359 68.868 0.051 0.000 0.976 107 T HN 1.656 nan 8.240 nan 0.000 0.441 108 S N 3.300 118.998 115.700 -0.004 0.000 2.513 108 S HA 0.662 5.026 4.470 -0.177 0.000 0.276 108 S C -0.602 174.002 174.600 0.006 0.000 1.254 108 S CA -0.500 57.706 58.200 0.011 0.000 1.053 108 S CB 0.342 63.525 63.200 -0.028 0.000 0.958 108 S HN 0.590 nan 8.310 nan 0.000 0.491 109 V N 4.731 124.687 119.914 0.069 0.000 2.540 109 V HA 0.515 4.529 4.120 -0.177 0.000 0.302 109 V C -0.181 175.944 176.094 0.051 0.000 1.035 109 V CA -0.637 61.676 62.300 0.022 0.000 0.873 109 V CB 2.082 33.885 31.823 -0.035 0.000 0.992 109 V HN 0.940 nan 8.190 nan 0.000 0.428 110 T N 3.976 118.534 114.554 0.007 0.000 2.815 110 T HA 0.438 4.682 4.350 -0.177 0.000 0.289 110 T C -0.426 174.311 174.700 0.061 0.000 1.000 110 T CA -0.335 61.783 62.100 0.031 0.000 0.958 110 T CB 1.476 70.311 68.868 -0.054 0.000 0.944 110 T HN 0.331 nan 8.240 nan 0.000 0.442 111 V N 3.658 123.631 119.914 0.098 0.000 2.334 111 V HA 0.690 4.704 4.120 -0.177 0.000 0.267 111 V C 0.237 176.413 176.094 0.136 0.000 1.040 111 V CA -0.217 62.142 62.300 0.099 0.000 0.866 111 V CB 0.673 32.552 31.823 0.093 0.000 1.019 111 V HN 0.901 nan 8.190 nan 0.000 0.468 112 S N 4.192 119.985 115.700 0.155 0.000 2.547 112 S HA 0.492 4.856 4.470 -0.177 0.000 0.270 112 S C 0.347 175.035 174.600 0.146 0.000 1.150 112 S CA -0.766 57.548 58.200 0.189 0.000 0.850 112 S CB 1.891 65.317 63.200 0.377 0.000 1.118 112 S HN 0.588 nan 8.310 nan 0.000 0.461 113 R N 1.067 121.619 120.500 0.087 0.000 2.300 113 R HA 0.296 4.530 4.340 -0.177 0.000 0.199 113 R C 0.931 177.249 176.300 0.030 0.000 0.920 113 R CA 0.504 56.634 56.100 0.051 0.000 1.046 113 R CB -0.487 29.825 30.300 0.020 0.000 0.984 113 R HN 0.655 nan 8.270 nan 0.000 0.493 114 A N 1.887 124.705 122.820 -0.003 0.000 2.425 114 A HA 0.081 4.294 4.320 -0.177 0.000 0.242 114 A C 0.417 178.019 177.584 0.029 0.000 1.077 114 A CA -0.129 51.822 52.037 -0.144 0.000 0.781 114 A CB 0.408 19.031 19.000 -0.628 0.000 1.020 114 A HN 0.040 nan 8.150 nan 0.000 0.494 115 K N 0.757 121.160 120.400 0.004 0.000 2.202 115 K HA 0.207 4.421 4.320 -0.177 0.000 0.264 115 K C -0.347 176.401 176.600 0.247 0.000 1.010 115 K CA -0.082 56.268 56.287 0.105 0.000 0.940 115 K CB 0.405 32.938 32.500 0.054 0.000 0.983 115 K HN 0.693 nan 8.250 nan 0.000 0.475 116 T N 2.763 117.467 114.554 0.250 0.000 2.853 116 T HA 0.100 4.344 4.350 -0.177 0.000 0.298 116 T C -0.546 174.307 174.700 0.256 0.000 0.978 116 T CA 0.231 62.510 62.100 0.298 0.000 1.152 116 T CB 0.543 69.527 68.868 0.192 0.000 0.914 116 T HN 0.482 nan 8.240 nan 0.000 0.539 117 T N 6.369 121.116 114.554 0.322 0.000 2.928 117 T HA 0.454 4.698 4.350 -0.177 0.000 0.296 117 T C -2.686 172.134 174.700 0.199 0.000 1.000 117 T CA -1.368 60.864 62.100 0.219 0.000 0.989 117 T CB 1.824 70.796 68.868 0.172 0.000 1.005 117 T HN 0.239 nan 8.240 nan 0.000 0.442 118 P HA 0.310 nan 4.420 nan 0.000 0.274 118 P C -2.553 174.734 177.300 -0.022 0.000 1.231 118 P CA -1.666 61.480 63.100 0.076 0.000 0.790 118 P CB -0.260 31.492 31.700 0.086 0.000 0.951 119 P HA 0.126 nan 4.420 nan 0.000 0.277 119 P C -0.681 176.551 177.300 -0.113 0.000 1.240 119 P CA -0.094 62.957 63.100 -0.081 0.000 0.798 119 P CB 0.682 32.248 31.700 -0.223 0.000 0.979 120 S N 0.546 116.153 115.700 -0.156 0.000 2.525 120 S HA 0.363 4.727 4.470 -0.177 0.000 0.278 120 S C -0.025 174.242 174.600 -0.554 0.000 1.234 120 S CA -0.576 57.405 58.200 -0.364 0.000 1.058 120 S CB 0.715 63.658 63.200 -0.429 0.000 0.983 120 S HN 0.209 nan 8.310 nan 0.000 0.495 121 V N 4.467 124.054 119.914 -0.544 0.000 2.378 121 V HA 0.418 4.432 4.120 -0.177 0.000 0.288 121 V C -1.400 174.473 176.094 -0.369 0.000 1.016 121 V CA -0.627 61.436 62.300 -0.395 0.000 0.840 121 V CB 0.454 32.152 31.823 -0.209 0.000 0.994 121 V HN 0.765 nan 8.190 nan 0.000 0.431 122 Y N 6.113 126.429 120.300 0.027 0.000 2.393 122 Y HA 0.602 5.046 4.550 -0.177 0.000 0.341 122 Y C -2.195 173.737 175.900 0.053 0.000 0.988 122 Y CA -3.356 54.767 58.100 0.039 0.000 1.078 122 Y CB 1.791 40.277 38.460 0.042 0.000 1.203 122 Y HN 0.408 nan 8.280 nan 0.000 0.453 123 P HA 0.276 nan 4.420 nan 0.000 0.278 123 P C -0.981 176.418 177.300 0.165 0.000 1.238 123 P CA -0.239 62.970 63.100 0.182 0.000 0.794 123 P CB 1.424 33.224 31.700 0.167 0.000 0.955 124 L N 1.972 123.286 121.223 0.151 0.000 2.324 124 L HA 0.642 4.876 4.340 -0.177 0.000 0.274 124 L C 0.187 177.084 176.870 0.045 0.000 1.012 124 L CA -0.573 54.326 54.840 0.099 0.000 0.859 124 L CB 1.260 43.379 42.059 0.101 0.000 1.224 124 L HN 0.387 nan 8.230 nan 0.000 0.429 125 A N 4.150 127.003 122.820 0.056 0.000 2.365 125 A HA 0.924 5.138 4.320 -0.177 0.000 0.318 125 A C -2.500 175.120 177.584 0.060 0.000 1.091 125 A CA -1.432 50.635 52.037 0.048 0.000 0.763 125 A CB 0.853 19.959 19.000 0.177 0.000 1.248 125 A HN 0.437 nan 8.150 nan 0.000 0.442 126 P HA 0.306 nan 4.420 nan 0.000 0.267 126 P C 0.741 178.091 177.300 0.083 0.000 1.200 126 P CA 0.324 63.461 63.100 0.060 0.000 0.772 126 P CB 0.528 32.274 31.700 0.077 0.000 0.855 134 M N 2.530 122.141 119.600 0.017 0.000 2.528 134 M HA 0.685 5.059 4.480 -0.177 0.000 0.321 134 M C -0.877 175.426 176.300 0.004 0.000 1.153 134 M CA -0.575 54.728 55.300 0.005 0.000 0.951 134 M CB 1.412 34.007 32.600 -0.010 0.000 1.705 134 M HN 0.312 nan 8.290 nan 0.000 0.451 135 V N 1.974 121.879 119.914 -0.016 0.000 2.656 135 V HA 0.631 4.644 4.120 -0.177 0.000 0.307 135 V C -0.752 175.255 176.094 -0.145 0.000 1.051 135 V CA -0.153 62.120 62.300 -0.045 0.000 0.893 135 V CB 2.340 34.173 31.823 0.018 0.000 0.999 135 V HN 0.949 nan 8.190 nan 0.000 0.426 136 T N 8.102 122.566 114.554 -0.149 0.000 2.795 136 T HA 0.682 4.926 4.350 -0.177 0.000 0.282 136 T C -0.392 174.152 174.700 -0.261 0.000 0.980 136 T CA -0.142 61.847 62.100 -0.185 0.000 1.012 136 T CB 0.916 69.730 68.868 -0.091 0.000 0.936 136 T HN 0.549 nan 8.240 nan 0.000 0.457 137 L N 1.489 122.503 121.223 -0.348 0.000 2.257 137 L HA 0.981 5.215 4.340 -0.177 0.000 0.257 137 L C 0.511 177.258 176.870 -0.205 0.000 1.033 137 L CA -1.075 53.554 54.840 -0.351 0.000 0.835 137 L CB 2.257 43.976 42.059 -0.566 0.000 1.398 137 L HN 0.813 nan 8.230 nan 0.000 0.429 138 G N -0.912 107.898 108.800 0.017 0.000 2.559 138 G HA2 0.549 4.403 3.960 -0.177 0.000 0.291 138 G HA3 0.549 4.403 3.960 -0.177 0.000 0.291 138 G C -2.280 172.886 174.900 0.443 0.000 1.424 138 G CA -0.343 44.920 45.100 0.272 0.000 0.786 138 G HN 0.576 nan 8.290 nan 0.000 0.485 139 c N -0.353 118.510 118.600 0.438 0.000 2.547 139 c HA 0.724 5.188 4.570 -0.177 0.000 0.313 139 c C -0.538 173.661 174.090 0.182 0.000 1.191 139 c CA -0.577 55.885 56.329 0.222 0.000 1.474 139 c CB 0.972 43.491 42.510 0.015 0.000 2.081 139 c HN 0.770 nan 8.230 nan 0.000 0.476 140 L N 4.344 125.662 121.223 0.158 0.000 2.280 140 L HA 0.687 4.921 4.340 -0.177 0.000 0.287 140 L C -0.625 176.295 176.870 0.083 0.000 1.023 140 L CA 0.161 55.097 54.840 0.159 0.000 0.819 140 L CB 1.218 43.414 42.059 0.227 0.000 1.212 140 L HN 0.513 nan 8.230 nan 0.000 0.420 141 V N 5.787 125.753 119.914 0.087 0.000 2.294 141 V HA 0.443 4.457 4.120 -0.177 0.000 0.272 141 V C -0.028 176.170 176.094 0.173 0.000 1.027 141 V CA -0.647 61.679 62.300 0.043 0.000 0.823 141 V CB 0.778 32.603 31.823 0.003 0.000 1.030 141 V HN 0.749 nan 8.190 nan 0.000 0.457 142 K N 3.247 123.708 120.400 0.101 0.000 2.270 142 K HA 0.650 4.863 4.320 -0.177 0.000 0.255 142 K C 0.634 177.315 176.600 0.135 0.000 0.936 142 K CA 0.115 56.489 56.287 0.146 0.000 0.809 142 K CB 1.720 34.319 32.500 0.166 0.000 1.131 142 K HN 0.882 nan 8.250 nan 0.000 0.427 143 G N 3.377 112.232 108.800 0.093 0.000 2.289 143 G HA2 -0.267 3.587 3.960 -0.177 0.000 0.280 143 G HA3 -0.267 3.587 3.960 -0.177 0.000 0.280 143 G C -0.796 174.155 174.900 0.085 0.000 1.089 143 G CA 0.820 45.948 45.100 0.047 0.000 0.939 143 G HN 0.659 nan 8.290 nan 0.000 0.499 144 Y N -2.069 118.257 120.300 0.043 0.000 2.567 144 Y HA 0.894 5.338 4.550 -0.177 0.000 0.333 144 Y C -0.447 175.608 175.900 0.258 0.000 1.106 144 Y CA -3.058 55.029 58.100 -0.022 0.000 1.157 144 Y CB 1.541 39.781 38.460 -0.367 0.000 1.277 144 Y HN 0.453 nan 8.280 nan 0.000 0.490 145 F N 2.986 123.082 119.950 0.245 0.000 2.654 145 F HA 0.581 5.002 4.527 -0.176 0.000 0.314 145 F C -2.998 173.060 175.800 0.429 0.000 1.116 145 F CA -1.999 56.202 58.000 0.334 0.000 1.017 145 F CB 2.303 41.408 39.000 0.176 0.000 1.285 145 F HN 0.465 nan 8.300 nan 0.000 0.448 146 P HA 0.228 nan 4.420 nan 0.000 0.310 146 P C -0.921 176.329 177.300 -0.083 0.000 1.309 146 P CA -0.258 62.370 63.100 -0.787 0.000 0.769 146 P CB 1.135 32.354 31.700 -0.802 0.000 1.327 147 E N 0.214 120.219 120.200 -0.325 0.000 2.408 147 E HA 0.202 4.446 4.350 -0.177 0.000 0.259 147 E C -1.765 174.773 176.600 -0.104 0.000 1.110 147 E CA -0.821 55.452 56.400 -0.212 0.000 0.929 147 E CB -0.188 29.249 29.700 -0.438 0.000 0.971 147 E HN 0.428 nan 8.360 nan 0.000 0.438 148 P HA 0.331 nan 4.420 nan 0.000 0.293 148 P C -0.930 176.356 177.300 -0.023 0.000 1.305 148 P CA -0.607 62.474 63.100 -0.033 0.000 0.874 148 P CB 1.369 33.037 31.700 -0.053 0.000 1.288 149 V N -3.398 116.450 119.914 -0.110 0.000 2.960 149 V HA 0.881 4.895 4.120 -0.177 0.000 0.315 149 V C -0.284 175.740 176.094 -0.117 0.000 1.087 149 V CA -0.717 61.471 62.300 -0.186 0.000 0.982 149 V CB 1.204 32.744 31.823 -0.472 0.000 1.039 149 V HN 0.790 nan 8.190 nan 0.000 0.437 150 T N 0.083 114.572 114.554 -0.108 0.000 2.885 150 T HA 0.840 5.084 4.350 -0.177 0.000 0.285 150 T C -0.703 173.933 174.700 -0.106 0.000 1.019 150 T CA -0.714 61.337 62.100 -0.081 0.000 1.010 150 T CB 1.582 70.413 68.868 -0.062 0.000 1.022 150 T HN 1.016 nan 8.240 nan 0.000 0.466 151 V N 2.869 122.729 119.914 -0.090 0.000 2.638 151 V HA 0.768 4.782 4.120 -0.177 0.000 0.306 151 V C 0.263 176.279 176.094 -0.130 0.000 1.052 151 V CA -0.698 61.514 62.300 -0.147 0.000 0.885 151 V CB 1.831 33.580 31.823 -0.124 0.000 0.999 151 V HN 1.346 nan 8.190 nan 0.000 0.424 152 T N -0.092 114.332 114.554 -0.217 0.000 2.887 152 T HA 0.767 5.011 4.350 -0.177 0.000 0.292 152 T C -1.493 173.024 174.700 -0.305 0.000 1.087 152 T CA -0.749 61.275 62.100 -0.127 0.000 1.009 152 T CB 2.036 70.874 68.868 -0.051 0.000 1.203 152 T HN 0.446 nan 8.240 nan 0.000 0.518 153 W N 0.433 121.723 121.300 -0.017 0.000 2.656 153 W HA 0.567 5.120 4.660 -0.177 0.000 0.327 153 W C 0.296 176.812 176.519 -0.005 0.000 1.041 153 W CA -0.450 56.888 57.345 -0.013 0.000 1.229 153 W CB 0.781 30.227 29.460 -0.023 0.000 1.397 153 W HN 0.975 nan 8.180 nan 0.000 0.479 154 N N 2.715 121.542 118.700 0.211 0.000 2.714 154 N HA -0.268 4.366 4.740 -0.177 0.000 0.252 154 N C 0.136 175.692 175.510 0.077 0.000 1.014 154 N CA 0.880 54.009 53.050 0.132 0.000 0.735 154 N CB -0.739 37.836 38.487 0.146 0.000 0.924 154 N HN 0.563 nan 8.380 nan 0.000 0.540 155 S N -2.231 113.491 115.700 0.037 0.000 3.521 155 S HA -0.218 4.146 4.470 -0.177 0.000 0.328 155 S C 1.367 175.983 174.600 0.027 0.000 1.165 155 S CA 1.647 59.857 58.200 0.016 0.000 0.941 155 S CB -1.526 61.683 63.200 0.015 0.000 0.951 155 S HN 1.248 nan 8.310 nan 0.000 0.539 156 G N -0.419 108.412 108.800 0.050 0.000 2.195 156 G HA2 -0.328 3.526 3.960 -0.177 0.000 0.246 156 G HA3 -0.328 3.526 3.960 -0.177 0.000 0.246 156 G C 0.922 175.855 174.900 0.056 0.000 0.984 156 G CA 0.933 46.065 45.100 0.053 0.000 0.633 156 G HN 1.644 nan 8.290 nan 0.000 0.525 157 S N -0.605 115.132 115.700 0.061 0.000 2.453 157 S HA 0.348 4.712 4.470 -0.177 0.000 0.231 157 S C 1.061 175.693 174.600 0.054 0.000 1.005 157 S CA 0.563 58.794 58.200 0.051 0.000 0.949 157 S CB 0.082 63.311 63.200 0.049 0.000 0.774 157 S HN 0.549 nan 8.310 nan 0.000 0.510 158 L N 2.644 123.918 121.223 0.085 0.000 2.262 158 L HA 0.413 4.646 4.340 -0.177 0.000 0.288 158 L C 0.812 177.721 176.870 0.064 0.000 1.035 158 L CA -0.244 54.634 54.840 0.063 0.000 0.820 158 L CB 1.571 43.680 42.059 0.082 0.000 1.204 158 L HN 0.420 nan 8.230 nan 0.000 0.424 159 S N -0.815 114.891 115.700 0.010 0.000 2.818 159 S HA 0.076 4.440 4.470 -0.177 0.000 0.251 159 S C 0.679 175.244 174.600 -0.059 0.000 1.083 159 S CA -0.065 58.135 58.200 0.001 0.000 0.871 159 S CB 0.329 63.533 63.200 0.008 0.000 0.831 159 S HN 0.524 nan 8.310 nan 0.000 0.470 160 S N 1.059 116.716 115.700 -0.071 0.000 2.580 160 S HA 0.572 4.936 4.470 -0.177 0.000 0.274 160 S C 1.249 175.752 174.600 -0.161 0.000 1.329 160 S CA 0.227 58.365 58.200 -0.104 0.000 1.036 160 S CB 0.421 63.578 63.200 -0.073 0.000 0.919 160 S HN 1.755 nan 8.310 nan 0.000 0.515 161 G N 0.531 109.199 108.800 -0.220 0.000 2.153 161 G HA2 -0.207 3.647 3.960 -0.177 0.000 0.252 161 G HA3 -0.207 3.647 3.960 -0.177 0.000 0.252 161 G C -0.071 174.588 174.900 -0.402 0.000 0.994 161 G CA 0.105 45.035 45.100 -0.284 0.000 0.698 161 G HN 1.146 nan 8.290 nan 0.000 0.521 162 V N 2.220 121.890 119.914 -0.406 0.000 2.394 162 V HA 0.555 4.569 4.120 -0.177 0.000 0.282 162 V C -0.102 175.720 176.094 -0.454 0.000 1.031 162 V CA -0.918 61.164 62.300 -0.363 0.000 0.881 162 V CB 1.550 33.283 31.823 -0.150 0.000 0.982 162 V HN 0.346 nan 8.190 nan 0.000 0.451 163 H N 2.378 121.363 119.070 -0.142 0.000 2.646 163 H HA 0.432 4.882 4.556 -0.177 0.000 0.328 163 H C -0.425 174.722 175.328 -0.301 0.000 0.998 163 H CA -0.417 55.453 56.048 -0.296 0.000 1.225 163 H CB 1.951 31.437 29.762 -0.460 0.000 1.457 163 H HN 0.512 nan 8.280 nan 0.000 0.505 164 T N 5.143 119.613 114.554 -0.140 0.000 2.756 164 T HA 0.292 4.535 4.350 -0.177 0.000 0.290 164 T C 0.211 174.837 174.700 -0.123 0.000 0.985 164 T CA -0.545 61.539 62.100 -0.027 0.000 0.955 164 T CB 0.002 68.914 68.868 0.073 0.000 0.930 164 T HN 0.193 nan 8.240 nan 0.000 0.451 165 F N 3.960 123.983 119.950 0.122 0.000 2.412 165 F HA 0.358 4.779 4.527 -0.176 0.000 0.348 165 F C -1.708 174.148 175.800 0.094 0.000 1.102 165 F CA -2.510 55.547 58.000 0.094 0.000 1.196 165 F CB 0.078 39.128 39.000 0.083 0.000 1.144 165 F HN 0.319 nan 8.300 nan 0.000 0.541 166 P HA 0.033 nan 4.420 nan 0.000 0.264 166 P C -0.650 176.770 177.300 0.199 0.000 1.183 166 P CA -0.102 63.101 63.100 0.171 0.000 0.763 166 P CB 0.390 32.173 31.700 0.138 0.000 0.807 167 A N 3.261 126.193 122.820 0.186 0.000 2.483 167 A HA 0.291 4.505 4.320 -0.177 0.000 0.238 167 A C -0.073 177.661 177.584 0.250 0.000 1.070 167 A CA 0.091 52.266 52.037 0.229 0.000 0.770 167 A CB 0.002 19.128 19.000 0.209 0.000 1.008 167 A HN 0.390 nan 8.150 nan 0.000 0.497 168 V N 3.210 123.263 119.914 0.232 0.000 2.495 168 V HA 0.357 4.371 4.120 -0.177 0.000 0.298 168 V C -0.322 175.825 176.094 0.089 0.000 1.031 168 V CA -0.563 61.836 62.300 0.165 0.000 0.871 168 V CB 1.459 33.335 31.823 0.089 0.000 0.988 168 V HN 0.835 nan 8.190 nan 0.000 0.432 169 L N 4.579 125.784 121.223 -0.030 0.000 2.292 169 L HA 0.675 4.909 4.340 -0.177 0.000 0.284 169 L C -0.352 176.401 176.870 -0.194 0.000 1.065 169 L CA 0.437 55.070 54.840 -0.345 0.000 0.806 169 L CB 1.268 43.020 42.059 -0.512 0.000 1.175 169 L HN 0.823 nan 8.230 nan 0.000 0.431 170 Q N 2.946 122.623 119.800 -0.205 0.000 2.275 170 Q HA 0.464 4.698 4.340 -0.177 0.000 0.258 170 Q C -0.437 175.476 176.000 -0.145 0.000 0.960 170 Q CA -0.021 55.703 55.803 -0.132 0.000 0.801 170 Q CB 1.638 30.328 28.738 -0.080 0.000 1.302 170 Q HN 0.704 nan 8.270 nan 0.000 0.433 171 S N 4.076 119.696 115.700 -0.134 0.000 3.706 171 S HA -0.163 4.201 4.470 -0.177 0.000 0.363 171 S C -0.159 174.331 174.600 -0.183 0.000 0.999 171 S CA 0.925 59.047 58.200 -0.130 0.000 1.143 171 S CB -1.292 61.852 63.200 -0.094 0.000 0.902 171 S HN 0.972 nan 8.310 nan 0.000 0.476 172 D N -1.090 119.161 120.400 -0.250 0.000 3.059 172 D HA -0.187 4.347 4.640 -0.177 0.000 0.220 172 D C -0.242 175.831 176.300 -0.377 0.000 1.169 172 D CA 1.626 55.395 54.000 -0.384 0.000 0.902 172 D CB -0.938 39.625 40.800 -0.396 0.000 1.116 172 D HN 0.709 nan 8.370 nan 0.000 0.417 173 L N 0.025 121.082 121.223 -0.277 0.000 2.408 173 L HA 0.426 4.660 4.340 -0.177 0.000 0.268 173 L C -0.214 176.478 176.870 -0.297 0.000 0.986 173 L CA -0.976 53.750 54.840 -0.189 0.000 0.820 173 L CB 1.626 43.622 42.059 -0.105 0.000 1.303 173 L HN -0.211 nan 8.230 nan 0.000 0.411 174 Y N 0.598 120.709 120.300 -0.315 0.000 2.320 174 Y HA 0.517 4.961 4.550 -0.176 0.000 0.324 174 Y C 0.404 176.006 175.900 -0.497 0.000 1.190 174 Y CA -0.185 57.608 58.100 -0.511 0.000 1.215 174 Y CB 2.037 39.933 38.460 -0.940 0.000 1.221 174 Y HN 0.379 nan 8.280 nan 0.000 0.486 175 T N 4.748 119.293 114.554 -0.015 0.000 2.921 175 T HA 0.625 4.869 4.350 -0.177 0.000 0.297 175 T C -1.400 173.425 174.700 0.209 0.000 1.013 175 T CA -0.682 61.486 62.100 0.115 0.000 0.990 175 T CB 1.030 69.947 68.868 0.083 0.000 1.023 175 T HN 0.468 nan 8.240 nan 0.000 0.447 176 L N 0.557 121.952 121.223 0.288 0.000 2.341 176 L HA 1.054 5.288 4.340 -0.177 0.000 0.254 176 L C -0.472 176.531 176.870 0.222 0.000 1.040 176 L CA -0.933 54.061 54.840 0.256 0.000 0.837 176 L CB 1.680 43.909 42.059 0.283 0.000 1.425 176 L HN 0.663 nan 8.230 nan 0.000 0.414 177 S N -0.608 115.249 115.700 0.262 0.000 2.618 177 S HA 0.889 5.253 4.470 -0.177 0.000 0.277 177 S C -0.796 174.069 174.600 0.442 0.000 1.138 177 S CA -0.417 57.948 58.200 0.276 0.000 0.844 177 S CB 1.389 64.688 63.200 0.165 0.000 1.127 177 S HN 1.131 nan 8.310 nan 0.000 0.474 178 S N 0.855 116.811 115.700 0.426 0.000 2.571 178 S HA 0.737 5.101 4.470 -0.177 0.000 0.284 178 S C -0.741 174.157 174.600 0.496 0.000 1.128 178 S CA -0.431 58.062 58.200 0.489 0.000 0.970 178 S CB 1.166 64.660 63.200 0.490 0.000 1.039 178 S HN 1.346 nan 8.310 nan 0.000 0.485 179 S N 2.952 118.879 115.700 0.378 0.000 2.549 179 S HA 0.853 5.217 4.470 -0.177 0.000 0.297 179 S C -0.726 173.751 174.600 -0.204 0.000 1.115 179 S CA -0.706 57.580 58.200 0.143 0.000 1.059 179 S CB 1.610 64.961 63.200 0.251 0.000 1.046 179 S HN 0.960 nan 8.310 nan 0.000 0.506 180 V N 1.873 121.469 119.914 -0.530 0.000 2.760 180 V HA 0.698 4.712 4.120 -0.177 0.000 0.309 180 V C -1.035 174.774 176.094 -0.475 0.000 1.077 180 V CA -0.159 61.708 62.300 -0.723 0.000 0.910 180 V CB 2.259 33.214 31.823 -1.446 0.000 1.008 180 V HN 1.138 nan 8.190 nan 0.000 0.424 181 T N 6.287 120.640 114.554 -0.334 0.000 2.792 181 T HA 0.701 4.945 4.350 -0.177 0.000 0.280 181 T C -0.514 174.072 174.700 -0.190 0.000 0.990 181 T CA -0.304 61.663 62.100 -0.222 0.000 0.960 181 T CB 1.290 70.079 68.868 -0.131 0.000 0.939 181 T HN 1.104 nan 8.240 nan 0.000 0.439 182 V N 1.376 121.196 119.914 -0.156 0.000 3.102 182 V HA 0.812 4.826 4.120 -0.177 0.000 0.312 182 V C -3.134 172.943 176.094 -0.029 0.000 1.135 182 V CA -3.455 58.791 62.300 -0.089 0.000 1.022 182 V CB 1.751 33.527 31.823 -0.079 0.000 1.056 182 V HN 0.445 nan 8.190 nan 0.000 0.436 183 P HA 0.249 nan 4.420 nan 0.000 0.268 183 P C 0.721 178.064 177.300 0.071 0.000 1.204 183 P CA 0.330 63.447 63.100 0.028 0.000 0.768 183 P CB 0.896 32.611 31.700 0.026 0.000 0.842 184 S N 1.362 117.108 115.700 0.077 0.000 2.442 184 S HA -0.132 4.232 4.470 -0.177 0.000 0.236 184 S C 1.728 176.394 174.600 0.110 0.000 1.007 184 S CA 1.636 59.910 58.200 0.124 0.000 0.965 184 S CB -0.689 62.570 63.200 0.098 0.000 0.773 184 S HN 0.657 nan 8.310 nan 0.000 0.504 185 S N 1.147 116.889 115.700 0.070 0.000 2.555 185 S HA -0.059 4.305 4.470 -0.177 0.000 0.230 185 S C 1.627 176.260 174.600 0.055 0.000 0.978 185 S CA 1.132 59.361 58.200 0.048 0.000 0.934 185 S CB -0.583 62.636 63.200 0.032 0.000 0.766 185 S HN 0.671 nan 8.310 nan 0.000 0.533 186 T N -4.366 110.243 114.554 0.092 0.000 3.001 186 T HA 0.271 4.515 4.350 -0.177 0.000 0.251 186 T C -0.318 174.493 174.700 0.184 0.000 1.040 186 T CA -0.613 61.550 62.100 0.104 0.000 0.985 186 T CB -0.272 68.651 68.868 0.091 0.000 1.011 186 T HN 0.546 nan 8.240 nan 0.000 0.509 187 W N 2.769 124.069 121.300 0.000 0.000 2.957 187 W HA 0.560 5.114 4.660 -0.176 0.000 0.336 187 W C -2.668 173.856 176.519 0.008 0.000 1.087 187 W CA -2.248 55.101 57.345 0.006 0.000 1.235 187 W CB 2.316 31.777 29.460 0.002 0.000 1.399 187 W HN -0.211 nan 8.180 nan 0.000 0.480 188 P HA 0.036 nan 4.420 nan 0.000 0.254 188 P C 0.877 177.932 177.300 -0.408 0.000 1.494 188 P CA 0.427 62.839 63.100 -1.147 0.000 0.961 188 P CB 0.311 31.183 31.700 -1.380 0.000 1.493 189 S N -1.238 114.349 115.700 -0.189 0.000 2.383 189 S HA -0.050 4.314 4.470 -0.177 0.000 0.227 189 S C 0.883 175.463 174.600 -0.033 0.000 1.026 189 S CA 0.645 58.790 58.200 -0.091 0.000 0.981 189 S CB -0.497 62.676 63.200 -0.045 0.000 0.818 189 S HN 0.107 nan 8.310 nan 0.000 0.472 190 E N 2.215 122.428 120.200 0.022 0.000 2.212 190 E HA 0.392 4.636 4.350 -0.177 0.000 0.270 190 E C -0.279 176.400 176.600 0.132 0.000 0.956 190 E CA -0.420 56.022 56.400 0.070 0.000 0.825 190 E CB 1.334 31.088 29.700 0.090 0.000 1.167 190 E HN 0.448 nan 8.360 nan 0.000 0.400 191 T N -1.857 112.775 114.554 0.131 0.000 2.869 191 T HA 0.431 4.675 4.350 -0.177 0.000 0.295 191 T C 0.132 174.982 174.700 0.249 0.000 0.987 191 T CA -0.693 61.517 62.100 0.184 0.000 1.109 191 T CB 0.499 69.443 68.868 0.126 0.000 0.932 191 T HN 0.112 nan 8.240 nan 0.000 0.518 192 V N 3.728 123.848 119.914 0.343 0.000 2.407 192 V HA 0.556 4.570 4.120 -0.177 0.000 0.291 192 V C -0.043 176.258 176.094 0.346 0.000 1.018 192 V CA -0.662 61.831 62.300 0.321 0.000 0.842 192 V CB 1.788 33.743 31.823 0.221 0.000 0.996 192 V HN 1.178 nan 8.190 nan 0.000 0.426 193 T N 3.471 118.220 114.554 0.326 0.000 2.881 193 T HA 0.363 4.607 4.350 -0.177 0.000 0.290 193 T C -0.274 174.400 174.700 -0.044 0.000 1.000 193 T CA -0.461 61.737 62.100 0.164 0.000 0.978 193 T CB 1.337 70.254 68.868 0.082 0.000 0.997 193 T HN 0.937 nan 8.240 nan 0.000 0.443 194 c N 3.638 121.981 118.600 -0.429 0.000 2.369 194 c HA 0.669 5.133 4.570 -0.177 0.000 0.358 194 c C -0.040 173.753 174.090 -0.494 0.000 1.274 194 c CA -1.108 54.626 56.329 -0.992 0.000 1.935 194 c CB -0.542 41.097 42.510 -1.452 0.000 2.431 194 c HN 0.770 nan 8.230 nan 0.000 0.545 195 N N 3.290 121.725 118.700 -0.442 0.000 2.444 195 N HA 0.501 5.135 4.740 -0.177 0.000 0.262 195 N C -1.061 174.301 175.510 -0.247 0.000 0.974 195 N CA -0.244 52.653 53.050 -0.255 0.000 0.933 195 N CB 1.938 40.324 38.487 -0.168 0.000 1.137 195 N HN 0.655 nan 8.380 nan 0.000 0.498 196 V N 0.892 120.686 119.914 -0.200 0.000 2.540 196 V HA 0.747 4.761 4.120 -0.177 0.000 0.302 196 V C -0.132 175.882 176.094 -0.133 0.000 1.035 196 V CA -0.877 61.314 62.300 -0.182 0.000 0.873 196 V CB 1.494 33.199 31.823 -0.197 0.000 0.992 196 V HN 0.772 nan 8.190 nan 0.000 0.428 197 A N 2.784 125.533 122.820 -0.119 0.000 2.355 197 A HA 0.789 5.003 4.320 -0.177 0.000 0.317 197 A C -1.075 176.473 177.584 -0.060 0.000 1.094 197 A CA -0.500 51.488 52.037 -0.081 0.000 0.764 197 A CB 1.073 20.028 19.000 -0.074 0.000 1.230 197 A HN 1.022 nan 8.150 nan 0.000 0.448 198 H N 3.392 122.369 119.070 -0.156 0.000 2.675 198 H HA 0.444 4.894 4.556 -0.177 0.000 0.258 198 H C -2.460 172.810 175.328 -0.098 0.000 1.271 198 H CA -2.004 53.944 56.048 -0.166 0.000 1.462 198 H CB 1.349 31.002 29.762 -0.182 0.000 1.467 198 H HN 0.312 nan 8.280 nan 0.000 0.501 199 P HA -0.208 nan 4.420 nan 0.000 0.216 199 P C 1.310 178.428 177.300 -0.304 0.000 1.150 199 P CA 2.102 65.062 63.100 -0.233 0.000 0.843 199 P CB 0.198 31.793 31.700 -0.176 0.000 0.787 200 A N -0.204 122.296 122.820 -0.533 0.000 1.978 200 A HA -0.159 4.055 4.320 -0.177 0.000 0.220 200 A C 2.074 179.521 177.584 -0.229 0.000 1.170 200 A CA 2.220 54.029 52.037 -0.380 0.000 0.636 200 A CB -1.253 17.508 19.000 -0.399 0.000 0.810 200 A HN 0.373 nan 8.150 nan 0.000 0.448 201 S N -2.498 113.059 115.700 -0.238 0.000 2.593 201 S HA 0.304 4.668 4.470 -0.177 0.000 0.236 201 S C 0.561 175.153 174.600 -0.012 0.000 0.991 201 S CA 0.701 58.901 58.200 -0.001 0.000 0.963 201 S CB -0.173 63.153 63.200 0.209 0.000 0.865 201 S HN 0.686 nan 8.310 nan 0.000 0.488 202 S N 1.052 116.711 115.700 -0.068 0.000 3.473 202 S HA -0.149 4.215 4.470 -0.177 0.000 0.339 202 S C 0.276 174.864 174.600 -0.020 0.000 1.148 202 S CA 1.087 59.259 58.200 -0.046 0.000 0.969 202 S CB -2.370 60.812 63.200 -0.030 0.000 0.936 202 S HN 0.780 nan 8.310 nan 0.000 0.530 203 T N 2.517 117.073 114.554 0.004 0.000 2.851 203 T HA 0.358 4.602 4.350 -0.177 0.000 0.298 203 T C 0.254 174.944 174.700 -0.016 0.000 0.977 203 T CA 0.111 62.220 62.100 0.015 0.000 1.126 203 T CB 0.674 69.577 68.868 0.058 0.000 0.916 203 T HN 0.228 nan 8.240 nan 0.000 0.529 204 K N 2.490 122.873 120.400 -0.027 0.000 2.507 204 K HA 0.623 4.837 4.320 -0.177 0.000 0.252 204 K C -1.389 175.181 176.600 -0.050 0.000 0.943 204 K CA -0.681 55.580 56.287 -0.044 0.000 0.808 204 K CB 2.163 34.641 32.500 -0.038 0.000 1.142 204 K HN 0.286 nan 8.250 nan 0.000 0.426 205 V N 2.408 122.279 119.914 -0.071 0.000 2.656 205 V HA 0.337 4.351 4.120 -0.177 0.000 0.307 205 V C -1.062 174.978 176.094 -0.090 0.000 1.051 205 V CA -0.920 61.334 62.300 -0.077 0.000 0.893 205 V CB 2.155 33.920 31.823 -0.096 0.000 0.999 205 V HN 0.695 nan 8.190 nan 0.000 0.426 206 D N 3.338 123.697 120.400 -0.069 0.000 2.408 206 D HA 0.460 4.993 4.640 -0.177 0.000 0.243 206 D C -0.551 175.719 176.300 -0.051 0.000 1.075 206 D CA -0.541 53.417 54.000 -0.070 0.000 0.832 206 D CB 2.232 43.008 40.800 -0.041 0.000 1.162 206 D HN 0.383 nan 8.370 nan 0.000 0.515 207 K N 1.987 122.345 120.400 -0.070 0.000 2.507 207 K HA 0.202 4.416 4.320 -0.177 0.000 0.253 207 K C -0.571 176.044 176.600 0.026 0.000 0.969 207 K CA -0.727 55.547 56.287 -0.021 0.000 0.908 207 K CB 0.893 33.371 32.500 -0.036 0.000 1.127 207 K HN 0.113 nan 8.250 nan 0.000 0.437 208 K N 5.568 126.011 120.400 0.072 0.000 2.322 208 K HA 0.176 4.390 4.320 -0.177 0.000 0.283 208 K C -0.325 176.389 176.600 0.190 0.000 1.042 208 K CA -0.490 55.877 56.287 0.133 0.000 0.958 208 K CB 0.475 33.047 32.500 0.120 0.000 0.984 208 K HN 0.536 nan 8.250 nan 0.000 0.473 209 I N 5.518 126.254 120.570 0.277 0.000 2.337 209 I HA 0.141 4.205 4.170 -0.177 0.000 0.291 209 I C -0.054 176.365 176.117 0.503 0.000 1.046 209 I CA -0.468 61.029 61.300 0.329 0.000 1.324 209 I CB 0.670 38.821 38.000 0.250 0.000 1.409 209 I HN 0.325 nan 8.210 nan 0.000 0.494 210 V N 8.850 128.997 119.914 0.388 0.000 2.628 210 V HA 0.417 4.431 4.120 -0.177 0.000 0.306 210 V C -2.043 174.252 176.094 0.336 0.000 1.045 210 V CA -1.784 60.702 62.300 0.309 0.000 0.905 210 V CB 2.234 34.149 31.823 0.153 0.000 0.997 210 V HN 0.586 nan 8.190 nan 0.000 0.436 211 P HA 0.436 nan 4.420 nan 0.000 0.266 211 P C -0.455 176.917 177.300 0.120 0.000 1.195 211 P CA 0.042 63.217 63.100 0.125 0.000 0.768 211 P CB 0.511 32.112 31.700 -0.166 0.000 0.838 212 R N 0.000 120.586 120.500 0.144 0.000 2.786 212 R HA 0.000 4.234 4.340 -0.177 0.000 0.208 212 R CA 0.000 56.159 56.100 0.098 0.000 0.921 212 R CB 0.000 30.356 30.300 0.093 0.000 0.687 212 R HN 0.000 nan 8.270 nan 0.000 0.535