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 2vfx_1_J DATA FIRST_RESID 0 DATA SEQUENCE GMALQLSREQ GITARGSAEI VAEFFSFGIN SILYQRGIYP SETFTRVQKY DATA SEQUENCE GLTLLVTTDL ELIKYLNNVV EQLKDWLYKS SVQKLVVVIS NIESGEVLER DATA SEQUENCE WQFDIESDKT AXXXXAPREK SQKAIQDEIR SVIRQITATV TFLPLLEVSC DATA SEQUENCE SFDLLIYTDX DLVVPEKWEE SGPQFITNSE EVRLRSFTTT IHKVNSMVAY DATA SEQUENCE KIPVND 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.901 174.900 0.002 0.000 0.946 0 G CA 0.000 45.101 45.100 0.001 0.000 0.502 1 M N 1.118 120.719 119.600 0.002 0.000 2.213 1 M HA 0.757 5.236 4.480 -0.001 0.000 0.286 1 M C -0.907 175.394 176.300 0.002 0.000 1.008 1 M CA -0.818 54.483 55.300 0.002 0.000 0.937 1 M CB 1.992 34.593 32.600 0.002 0.000 1.600 1 M HN 0.959 nan 8.290 nan 0.000 0.450 2 A N 6.451 129.273 122.820 0.002 0.000 2.347 2 A HA 0.643 4.962 4.320 -0.001 0.000 0.287 2 A C -0.985 176.601 177.584 0.003 0.000 1.199 2 A CA -0.406 51.633 52.037 0.002 0.000 0.851 2 A CB 0.030 19.031 19.000 0.003 0.000 1.118 2 A HN 0.921 nan 8.150 nan 0.000 0.525 3 L N 1.832 123.057 121.223 0.003 0.000 2.330 3 L HA 0.664 5.004 4.340 -0.001 0.000 0.271 3 L C 0.058 176.930 176.870 0.003 0.000 1.013 3 L CA -0.569 54.272 54.840 0.003 0.000 0.816 3 L CB 1.910 43.971 42.059 0.003 0.000 1.287 3 L HN 0.860 nan 8.230 nan 0.000 0.435 4 Q N 1.841 121.643 119.800 0.004 0.000 2.315 4 Q HA 0.372 4.712 4.340 -0.001 0.000 0.273 4 Q C -1.684 174.318 176.000 0.004 0.000 1.053 4 Q CA -0.892 54.913 55.803 0.004 0.000 0.817 4 Q CB 2.809 31.549 28.738 0.004 0.000 1.326 4 Q HN 0.501 nan 8.270 nan 0.000 0.423 5 L N 2.968 124.193 121.223 0.004 0.000 2.361 5 L HA 0.298 4.637 4.340 -0.001 0.000 0.278 5 L C -0.649 176.224 176.870 0.005 0.000 1.113 5 L CA 0.683 55.526 54.840 0.004 0.000 0.849 5 L CB 1.076 43.137 42.059 0.003 0.000 1.155 5 L HN 0.634 nan 8.230 nan 0.000 0.452 6 S N 6.008 121.712 115.700 0.006 0.000 2.626 6 S HA 0.115 4.585 4.470 -0.001 0.000 0.303 6 S C 0.245 174.850 174.600 0.007 0.000 1.256 6 S CA 0.115 58.319 58.200 0.007 0.000 1.069 6 S CB -0.187 63.018 63.200 0.007 0.000 0.807 6 S HN 0.615 nan 8.310 nan 0.000 0.500 7 R N 2.276 122.781 120.500 0.008 0.000 2.631 7 R HA 0.111 4.451 4.340 -0.001 0.000 0.289 7 R C -1.365 174.942 176.300 0.011 0.000 1.303 7 R CA -0.483 55.622 56.100 0.008 0.000 0.989 7 R CB 0.581 30.885 30.300 0.007 0.000 1.208 7 R HN 0.434 nan 8.270 nan 0.000 0.461 8 E N 2.962 123.169 120.200 0.013 0.000 2.292 8 E HA -0.023 4.326 4.350 -0.001 0.000 0.265 8 E C -0.005 176.605 176.600 0.017 0.000 1.093 8 E CA 0.391 56.800 56.400 0.016 0.000 0.922 8 E CB 1.307 31.018 29.700 0.019 0.000 1.001 8 E HN 0.616 nan 8.360 nan 0.000 0.444 9 Q N 1.204 121.015 119.800 0.018 0.000 2.282 9 Q HA 0.182 4.522 4.340 -0.001 0.000 0.206 9 Q C 0.748 176.762 176.000 0.023 0.000 0.878 9 Q CA -0.093 55.721 55.803 0.018 0.000 0.944 9 Q CB 1.135 29.881 28.738 0.015 0.000 1.100 9 Q HN 0.445 nan 8.270 nan 0.000 0.509 10 G N 0.278 109.094 108.800 0.026 0.000 2.552 10 G HA2 0.499 4.459 3.960 -0.001 0.000 0.318 10 G HA3 0.499 4.459 3.960 -0.001 0.000 0.318 10 G C -0.491 174.433 174.900 0.041 0.000 1.240 10 G CA -0.529 44.590 45.100 0.031 0.000 1.002 10 G HN 0.002 nan 8.290 nan 0.000 0.493 11 I N 1.293 121.892 120.570 0.047 0.000 2.336 11 I HA 0.331 4.501 4.170 -0.001 0.000 0.292 11 I C 0.851 177.008 176.117 0.068 0.000 0.991 11 I CA -0.480 60.858 61.300 0.064 0.000 1.227 11 I CB 0.576 38.620 38.000 0.073 0.000 1.366 11 I HN 0.592 nan 8.210 nan 0.000 0.466 12 T N 1.592 116.196 114.554 0.083 0.000 2.948 12 T HA 0.647 4.997 4.350 -0.001 0.000 0.285 12 T C 1.181 175.966 174.700 0.142 0.000 1.019 12 T CA -0.209 61.949 62.100 0.097 0.000 1.013 12 T CB 1.951 70.874 68.868 0.091 0.000 1.117 12 T HN 0.547 nan 8.240 nan 0.000 0.533 13 A N 0.750 123.679 122.820 0.181 0.000 1.908 13 A HA -0.074 4.246 4.320 -0.001 0.000 0.218 13 A C 2.497 180.308 177.584 0.378 0.000 1.181 13 A CA 0.987 53.185 52.037 0.270 0.000 0.627 13 A CB -0.714 18.450 19.000 0.272 0.000 0.818 13 A HN 0.742 nan 8.150 nan 0.000 0.445 14 R N -0.782 119.889 120.500 0.285 0.000 2.081 14 R HA -0.109 4.230 4.340 -0.001 0.000 0.235 14 R C 2.420 178.787 176.300 0.112 0.000 1.131 14 R CA 1.363 57.524 56.100 0.101 0.000 0.960 14 R CB -1.281 28.971 30.300 -0.080 0.000 0.856 14 R HN 0.546 nan 8.270 nan 0.000 0.436 15 G N -0.020 108.849 108.800 0.116 0.000 2.421 15 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.216 15 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.216 15 G C 1.550 176.540 174.900 0.150 0.000 1.171 15 G CA 1.020 46.185 45.100 0.108 0.000 0.775 15 G HN 0.386 nan 8.290 nan 0.000 0.543 16 S N 0.792 116.614 115.700 0.204 0.000 2.368 16 S HA 0.009 4.478 4.470 -0.001 0.000 0.225 16 S C 2.742 177.489 174.600 0.246 0.000 1.030 16 S CA 1.692 60.058 58.200 0.276 0.000 0.999 16 S CB -0.508 62.932 63.200 0.399 0.000 0.844 16 S HN 0.566 nan 8.310 nan 0.000 0.459 17 A N 1.136 124.101 122.820 0.242 0.000 1.908 17 A HA -0.149 4.171 4.320 -0.001 0.000 0.218 17 A C 2.132 179.791 177.584 0.125 0.000 1.181 17 A CA 1.852 53.973 52.037 0.140 0.000 0.627 17 A CB -0.929 18.203 19.000 0.220 0.000 0.818 17 A HN 0.746 nan 8.150 nan 0.000 0.445 18 E N -0.275 119.999 120.200 0.123 0.000 2.051 18 E HA -0.175 4.175 4.350 -0.001 0.000 0.192 18 E C 1.957 178.643 176.600 0.144 0.000 0.991 18 E CA 1.329 57.794 56.400 0.109 0.000 0.799 18 E CB -0.211 29.536 29.700 0.079 0.000 0.748 18 E HN 0.673 nan 8.360 nan 0.000 0.449 19 I N 0.478 121.143 120.570 0.157 0.000 2.179 19 I HA -0.276 3.894 4.170 -0.001 0.000 0.242 19 I C 2.447 178.701 176.117 0.228 0.000 1.088 19 I CA 0.807 62.216 61.300 0.182 0.000 1.357 19 I CB -0.160 37.940 38.000 0.167 0.000 1.051 19 I HN 0.051 nan 8.210 nan 0.000 0.409 20 V N 0.859 120.911 119.914 0.229 0.000 2.358 20 V HA -0.255 3.864 4.120 -0.001 0.000 0.246 20 V C 2.665 178.964 176.094 0.341 0.000 1.047 20 V CA 1.925 64.386 62.300 0.267 0.000 1.035 20 V CB -0.955 30.956 31.823 0.146 0.000 0.658 20 V HN 0.490 nan 8.190 nan 0.000 0.452 21 A N -0.363 122.644 122.820 0.312 0.000 1.933 21 A HA -0.261 4.058 4.320 -0.001 0.000 0.218 21 A C 2.285 180.036 177.584 0.278 0.000 1.175 21 A CA 1.923 54.166 52.037 0.343 0.000 0.628 21 A CB -0.464 18.654 19.000 0.196 0.000 0.814 21 A HN 0.650 nan 8.150 nan 0.000 0.444 22 E N -1.034 119.313 120.200 0.245 0.000 2.072 22 E HA -0.200 4.150 4.350 -0.001 0.000 0.191 22 E C 1.777 178.595 176.600 0.364 0.000 0.985 22 E CA 1.281 57.839 56.400 0.263 0.000 0.801 22 E CB -0.300 29.568 29.700 0.280 0.000 0.750 22 E HN 0.646 nan 8.360 nan 0.000 0.452 23 F N 0.357 120.408 119.950 0.168 0.000 2.095 23 F HA -0.205 4.322 4.527 -0.001 0.000 0.298 23 F C 1.690 177.469 175.800 -0.036 0.000 1.104 23 F CA 1.613 59.628 58.000 0.025 0.000 1.232 23 F CB -0.401 38.441 39.000 -0.263 0.000 0.987 23 F HN 0.001 nan 8.300 nan 0.000 0.475 24 F N -0.086 119.780 119.950 -0.141 0.000 2.171 24 F HA -0.200 4.326 4.527 -0.001 0.000 0.300 24 F C 2.951 178.572 175.800 -0.297 0.000 1.090 24 F CA 1.349 59.132 58.000 -0.361 0.000 1.293 24 F CB -0.981 37.961 39.000 -0.097 0.000 1.013 24 F HN 0.085 nan 8.300 nan 0.000 0.486 25 S N 0.019 115.711 115.700 -0.013 0.000 2.353 25 S HA -0.210 4.260 4.470 -0.001 0.000 0.222 25 S C 1.958 176.383 174.600 -0.292 0.000 1.035 25 S CA 1.578 59.675 58.200 -0.172 0.000 1.025 25 S CB -0.509 62.539 63.200 -0.254 0.000 0.902 25 S HN 0.248 nan 8.310 nan 0.000 0.440 26 F N 1.554 121.429 119.950 -0.125 0.000 2.146 26 F HA 0.135 4.661 4.527 -0.001 0.000 0.298 26 F C 2.671 178.344 175.800 -0.212 0.000 1.096 26 F CA 0.969 58.899 58.000 -0.118 0.000 1.275 26 F CB -1.164 37.842 39.000 0.010 0.000 1.008 26 F HN 0.340 nan 8.300 nan 0.000 0.480 27 G N 0.302 108.935 108.800 -0.278 0.000 2.418 27 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.217 27 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.217 27 G C 1.768 176.530 174.900 -0.230 0.000 1.158 27 G CA 1.089 45.958 45.100 -0.384 0.000 0.771 27 G HN 0.338 nan 8.290 nan 0.000 0.545 28 I N 0.749 121.199 120.570 -0.201 0.000 2.179 28 I HA -0.183 3.986 4.170 -0.001 0.000 0.242 28 I C 2.638 178.669 176.117 -0.144 0.000 1.088 28 I CA 0.816 62.035 61.300 -0.134 0.000 1.357 28 I CB -0.259 37.695 38.000 -0.075 0.000 1.051 28 I HN 0.095 nan 8.210 nan 0.000 0.409 29 N N 0.415 119.045 118.700 -0.116 0.000 2.104 29 N HA -0.167 4.573 4.740 -0.001 0.000 0.190 29 N C 2.059 177.550 175.510 -0.032 0.000 1.024 29 N CA 1.602 54.635 53.050 -0.027 0.000 0.853 29 N CB -0.146 38.325 38.487 -0.027 0.000 1.008 29 N HN 0.229 nan 8.380 nan 0.000 0.424 30 S N 1.089 116.745 115.700 -0.073 0.000 2.359 30 S HA -0.029 4.440 4.470 -0.001 0.000 0.224 30 S C 2.127 176.643 174.600 -0.140 0.000 1.035 30 S CA 0.712 58.862 58.200 -0.084 0.000 1.018 30 S CB -0.111 63.052 63.200 -0.061 0.000 0.876 30 S HN 0.253 nan 8.310 nan 0.000 0.448 31 I N 1.376 121.796 120.570 -0.251 0.000 2.226 31 I HA -0.195 3.975 4.170 -0.001 0.000 0.245 31 I C 2.019 177.991 176.117 -0.241 0.000 1.100 31 I CA 1.038 62.089 61.300 -0.416 0.000 1.374 31 I CB -0.392 37.211 38.000 -0.662 0.000 1.057 31 I HN 0.245 nan 8.210 nan 0.000 0.413 32 L N -0.550 120.582 121.223 -0.151 0.000 2.042 32 L HA -0.266 4.074 4.340 -0.001 0.000 0.210 32 L C 2.700 179.582 176.870 0.021 0.000 1.076 32 L CA 1.705 56.534 54.840 -0.019 0.000 0.749 32 L CB -0.882 41.191 42.059 0.023 0.000 0.893 32 L HN 0.297 nan 8.230 nan 0.000 0.432 33 Y N 0.657 120.749 120.300 -0.347 0.000 2.133 33 Y HA -0.245 4.304 4.550 -0.001 0.000 0.287 33 Y C 2.835 178.542 175.900 -0.320 0.000 1.134 33 Y CA 1.445 59.119 58.100 -0.710 0.000 1.133 33 Y CB -0.036 37.734 38.460 -1.151 0.000 0.987 33 Y HN 0.107 nan 8.280 nan 0.000 0.502 34 Q N 0.188 119.779 119.800 -0.348 0.000 2.226 34 Q HA -0.107 4.232 4.340 -0.001 0.000 0.204 34 Q C 1.453 177.325 176.000 -0.213 0.000 0.975 34 Q CA 1.073 56.692 55.803 -0.308 0.000 0.866 34 Q CB -0.080 28.590 28.738 -0.113 0.000 0.915 34 Q HN 0.445 nan 8.270 nan 0.000 0.440 35 R N -0.655 119.760 120.500 -0.142 0.000 2.393 35 R HA 0.186 4.526 4.340 -0.001 0.000 0.244 35 R C 0.862 177.139 176.300 -0.039 0.000 0.920 35 R CA 0.308 56.387 56.100 -0.035 0.000 1.076 35 R CB -0.300 30.034 30.300 0.057 0.000 1.119 35 R HN 0.289 nan 8.270 nan 0.000 0.524 36 G N 1.974 110.708 108.800 -0.110 0.000 2.283 36 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.280 36 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.280 36 G C 0.844 175.765 174.900 0.036 0.000 1.029 36 G CA 0.345 45.410 45.100 -0.058 0.000 0.840 36 G HN 0.246 nan 8.290 nan 0.000 0.505 37 I N -1.615 119.012 120.570 0.095 0.000 2.394 37 I HA 0.059 4.229 4.170 -0.001 0.000 0.251 37 I C 1.061 177.197 176.117 0.031 0.000 1.136 37 I CA 0.841 62.207 61.300 0.110 0.000 1.425 37 I CB -0.906 37.217 38.000 0.206 0.000 1.079 37 I HN 0.311 nan 8.210 nan 0.000 0.425 38 Y N -0.050 120.350 120.300 0.167 0.000 2.499 38 Y HA 0.449 4.998 4.550 -0.001 0.000 0.347 38 Y C -2.144 173.919 175.900 0.272 0.000 0.987 38 Y CA -2.717 55.492 58.100 0.182 0.000 1.044 38 Y CB 1.216 39.747 38.460 0.118 0.000 1.245 38 Y HN -0.166 nan 8.280 nan 0.000 0.461 39 P HA -0.006 nan 4.420 nan 0.000 0.267 39 P C 0.568 178.122 177.300 0.424 0.000 1.200 39 P CA 0.265 63.514 63.100 0.250 0.000 0.772 39 P CB 0.836 32.626 31.700 0.149 0.000 0.855 40 S N 1.671 117.579 115.700 0.346 0.000 2.399 40 S HA -0.208 4.262 4.470 -0.001 0.000 0.231 40 S C 1.420 176.271 174.600 0.419 0.000 1.022 40 S CA 1.144 59.633 58.200 0.481 0.000 0.983 40 S CB -0.882 62.522 63.200 0.341 0.000 0.803 40 S HN 0.635 nan 8.310 nan 0.000 0.480 41 E N 2.024 122.373 120.200 0.249 0.000 2.409 41 E HA -0.125 4.225 4.350 -0.001 0.000 0.198 41 E C 1.498 178.167 176.600 0.114 0.000 1.024 41 E CA 1.371 57.864 56.400 0.155 0.000 0.861 41 E CB -1.122 28.635 29.700 0.095 0.000 0.788 41 E HN 0.798 nan 8.360 nan 0.000 0.521 42 T N -1.930 112.692 114.554 0.113 0.000 3.219 42 T HA 0.236 4.585 4.350 -0.001 0.000 0.249 42 T C 0.042 174.535 174.700 -0.345 0.000 1.099 42 T CA -0.444 61.590 62.100 -0.109 0.000 0.988 42 T CB -0.601 68.174 68.868 -0.155 0.000 0.999 42 T HN -0.016 nan 8.240 nan 0.000 0.550 43 F N 0.576 120.533 119.950 0.012 0.000 2.546 43 F HA 0.676 5.202 4.527 -0.001 0.000 0.320 43 F C 0.417 176.178 175.800 -0.065 0.000 1.076 43 F CA -0.975 56.998 58.000 -0.045 0.000 0.928 43 F CB 2.390 41.352 39.000 -0.063 0.000 1.189 43 F HN -0.100 nan 8.300 nan 0.000 0.465 44 T N 1.397 116.012 114.554 0.101 0.000 2.916 44 T HA 0.528 4.877 4.350 -0.001 0.000 0.292 44 T C -0.723 173.984 174.700 0.011 0.000 1.055 44 T CA -0.793 61.325 62.100 0.031 0.000 1.009 44 T CB 0.992 69.860 68.868 0.000 0.000 1.118 44 T HN 0.545 nan 8.240 nan 0.000 0.497 45 R N 1.756 122.248 120.500 -0.012 0.000 2.265 45 R HA 0.606 4.946 4.340 -0.001 0.000 0.314 45 R C -0.350 175.945 176.300 -0.009 0.000 1.053 45 R CA -0.642 55.443 56.100 -0.025 0.000 0.931 45 R CB 1.054 31.331 30.300 -0.039 0.000 1.024 45 R HN 0.497 nan 8.270 nan 0.000 0.457 46 V N -0.578 119.338 119.914 0.004 0.000 3.040 46 V HA 0.440 4.560 4.120 -0.001 0.000 0.312 46 V C -0.878 175.196 176.094 -0.033 0.000 1.115 46 V CA -1.291 61.016 62.300 0.010 0.000 0.998 46 V CB 2.387 34.257 31.823 0.077 0.000 1.042 46 V HN 0.485 nan 8.190 nan 0.000 0.433 47 Q N 1.842 121.603 119.800 -0.066 0.000 2.257 47 Q HA 0.747 5.086 4.340 -0.001 0.000 0.255 47 Q C -0.764 175.092 176.000 -0.240 0.000 0.920 47 Q CA -0.270 55.460 55.803 -0.122 0.000 0.927 47 Q CB 1.669 30.351 28.738 -0.094 0.000 1.229 47 Q HN 0.822 nan 8.270 nan 0.000 0.433 48 K N 1.545 121.731 120.400 -0.356 0.000 2.583 48 K HA 0.254 4.573 4.320 -0.001 0.000 0.260 48 K C -1.557 174.723 176.600 -0.533 0.000 0.931 48 K CA -0.415 55.450 56.287 -0.704 0.000 0.849 48 K CB 0.487 32.171 32.500 -1.359 0.000 1.347 48 K HN 0.446 nan 8.250 nan 0.000 0.425 49 Y N 1.534 121.681 120.300 -0.254 0.000 3.825 49 Y HA -0.230 4.319 4.550 -0.001 0.000 0.221 49 Y C 1.098 176.919 175.900 -0.132 0.000 1.195 49 Y CA 1.547 59.535 58.100 -0.187 0.000 1.699 49 Y CB -2.099 36.237 38.460 -0.208 0.000 1.531 49 Y HN 1.118 nan 8.280 nan 0.000 0.640 50 G N -1.129 107.650 108.800 -0.034 0.000 2.155 50 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.257 50 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.257 50 G C -0.016 174.868 174.900 -0.026 0.000 0.983 50 G CA 0.391 45.474 45.100 -0.028 0.000 0.676 50 G HN 0.561 nan 8.290 nan 0.000 0.528 51 L N -0.578 120.622 121.223 -0.039 0.000 2.301 51 L HA 0.691 5.031 4.340 -0.001 0.000 0.264 51 L C 0.190 177.022 176.870 -0.064 0.000 1.016 51 L CA -1.031 53.788 54.840 -0.034 0.000 0.821 51 L CB 2.144 44.202 42.059 -0.003 0.000 1.346 51 L HN 0.005 nan 8.230 nan 0.000 0.429 52 T N 3.023 117.548 114.554 -0.048 0.000 2.781 52 T HA 0.567 4.917 4.350 -0.001 0.000 0.305 52 T C -0.210 174.457 174.700 -0.055 0.000 1.001 52 T CA -0.267 61.801 62.100 -0.054 0.000 0.950 52 T CB 0.082 68.923 68.868 -0.045 0.000 0.955 52 T HN 0.215 nan 8.240 nan 0.000 0.471 53 L N 3.370 124.565 121.223 -0.048 0.000 2.322 53 L HA 0.629 4.968 4.340 -0.001 0.000 0.269 53 L C -0.343 176.510 176.870 -0.029 0.000 1.012 53 L CA -1.221 53.606 54.840 -0.022 0.000 0.815 53 L CB 1.621 43.711 42.059 0.052 0.000 1.295 53 L HN 0.345 nan 8.230 nan 0.000 0.438 54 L N 2.886 124.049 121.223 -0.100 0.000 2.282 54 L HA 0.584 4.924 4.340 -0.001 0.000 0.288 54 L C -0.437 176.462 176.870 0.047 0.000 1.033 54 L CA -0.734 54.020 54.840 -0.144 0.000 0.807 54 L CB 1.711 43.417 42.059 -0.589 0.000 1.209 54 L HN 0.380 nan 8.230 nan 0.000 0.423 55 V N -0.352 119.653 119.914 0.151 0.000 2.876 55 V HA 0.523 4.643 4.120 -0.001 0.000 0.312 55 V C -0.038 176.111 176.094 0.091 0.000 1.085 55 V CA -0.684 61.689 62.300 0.121 0.000 0.945 55 V CB 1.706 33.508 31.823 -0.036 0.000 1.017 55 V HN 0.681 nan 8.190 nan 0.000 0.428 56 T N 1.871 116.346 114.554 -0.132 0.000 2.926 56 T HA 0.324 4.674 4.350 -0.001 0.000 0.307 56 T C 1.146 175.661 174.700 -0.308 0.000 1.059 56 T CA 0.798 62.604 62.100 -0.491 0.000 1.122 56 T CB 0.748 69.238 68.868 -0.629 0.000 0.972 56 T HN 1.385 nan 8.240 nan 0.000 0.545 57 T N 0.482 114.843 114.554 -0.321 0.000 3.044 57 T HA 0.222 4.571 4.350 -0.001 0.000 0.260 57 T C 0.302 174.894 174.700 -0.180 0.000 1.019 57 T CA -0.337 61.650 62.100 -0.190 0.000 0.921 57 T CB -0.090 68.701 68.868 -0.128 0.000 1.053 57 T HN 0.623 nan 8.240 nan 0.000 0.533 58 D N 1.323 121.573 120.400 -0.251 0.000 2.358 58 D HA 0.215 4.854 4.640 -0.001 0.000 0.258 58 D C 1.378 177.598 176.300 -0.134 0.000 1.223 58 D CA -0.247 53.646 54.000 -0.180 0.000 0.886 58 D CB 0.416 41.079 40.800 -0.229 0.000 1.120 58 D HN 0.108 nan 8.370 nan 0.000 0.482 59 L N 3.052 124.227 121.223 -0.080 0.000 2.013 59 L HA -0.212 4.128 4.340 -0.001 0.000 0.212 59 L C 2.145 178.990 176.870 -0.041 0.000 1.073 59 L CA 1.425 56.231 54.840 -0.057 0.000 0.753 59 L CB -0.434 41.602 42.059 -0.037 0.000 0.890 59 L HN 0.626 nan 8.230 nan 0.000 0.432 60 E N -0.273 119.913 120.200 -0.023 0.000 2.072 60 E HA -0.244 4.106 4.350 -0.001 0.000 0.191 60 E C 2.110 178.721 176.600 0.019 0.000 0.985 60 E CA 0.986 57.388 56.400 0.004 0.000 0.801 60 E CB -0.082 29.629 29.700 0.018 0.000 0.750 60 E HN 0.246 nan 8.360 nan 0.000 0.452 61 L N 0.987 122.187 121.223 -0.039 0.000 2.109 61 L HA -0.098 4.242 4.340 -0.001 0.000 0.207 61 L C 1.964 178.805 176.870 -0.049 0.000 1.086 61 L CA 1.282 56.081 54.840 -0.068 0.000 0.760 61 L CB -0.152 41.689 42.059 -0.364 0.000 0.910 61 L HN 0.106 nan 8.230 nan 0.000 0.437 62 I N -0.440 120.072 120.570 -0.097 0.000 2.163 62 I HA -0.348 3.821 4.170 -0.001 0.000 0.243 62 I C 2.551 178.639 176.117 -0.048 0.000 1.085 62 I CA 1.693 62.936 61.300 -0.095 0.000 1.347 62 I CB -0.388 37.550 38.000 -0.103 0.000 1.044 62 I HN 0.289 nan 8.210 nan 0.000 0.408 63 K N 0.357 120.747 120.400 -0.016 0.000 2.026 63 K HA -0.270 4.050 4.320 -0.001 0.000 0.208 63 K C 2.397 179.008 176.600 0.019 0.000 1.048 63 K CA 1.710 57.996 56.287 -0.002 0.000 0.929 63 K CB -0.341 32.166 32.500 0.010 0.000 0.713 63 K HN 0.188 nan 8.250 nan 0.000 0.439 64 Y N 1.470 121.735 120.300 -0.059 0.000 2.089 64 Y HA -0.209 4.341 4.550 -0.001 0.000 0.282 64 Y C 1.797 177.669 175.900 -0.047 0.000 1.139 64 Y CA 1.770 59.838 58.100 -0.054 0.000 1.123 64 Y CB -0.278 38.175 38.460 -0.011 0.000 0.980 64 Y HN 0.011 nan 8.280 nan 0.000 0.493 65 L N 0.483 121.714 121.223 0.013 0.000 2.083 65 L HA -0.271 4.068 4.340 -0.001 0.000 0.209 65 L C 2.530 179.328 176.870 -0.121 0.000 1.083 65 L CA 1.710 56.505 54.840 -0.076 0.000 0.752 65 L CB -0.779 41.249 42.059 -0.050 0.000 0.899 65 L HN 0.442 nan 8.230 nan 0.000 0.433 66 N N 0.407 119.046 118.700 -0.101 0.000 2.120 66 N HA -0.199 4.540 4.740 -0.001 0.000 0.188 66 N C 1.529 176.984 175.510 -0.092 0.000 1.024 66 N CA 1.331 54.327 53.050 -0.090 0.000 0.852 66 N CB 0.005 38.447 38.487 -0.074 0.000 1.003 66 N HN 0.339 nan 8.380 nan 0.000 0.424 67 N N 0.700 119.326 118.700 -0.123 0.000 2.142 67 N HA -0.086 4.654 4.740 -0.001 0.000 0.186 67 N C 1.903 177.366 175.510 -0.078 0.000 1.023 67 N CA 0.687 53.671 53.050 -0.110 0.000 0.852 67 N CB -0.456 37.943 38.487 -0.147 0.000 0.998 67 N HN 0.087 nan 8.380 nan 0.000 0.424 68 V N 0.651 120.458 119.914 -0.178 0.000 2.295 68 V HA -0.144 3.976 4.120 -0.001 0.000 0.246 68 V C 2.422 178.529 176.094 0.022 0.000 1.049 68 V CA 1.106 63.388 62.300 -0.030 0.000 1.024 68 V CB -0.523 31.192 31.823 -0.181 0.000 0.648 68 V HN 0.051 nan 8.190 nan 0.000 0.447 69 V N -0.249 119.648 119.914 -0.028 0.000 2.343 69 V HA -0.195 3.925 4.120 -0.001 0.000 0.247 69 V C 2.628 178.708 176.094 -0.023 0.000 1.051 69 V CA 1.777 64.076 62.300 -0.001 0.000 1.036 69 V CB -0.590 31.227 31.823 -0.010 0.000 0.654 69 V HN 0.536 nan 8.190 nan 0.000 0.451 70 E N -0.256 119.912 120.200 -0.053 0.000 2.106 70 E HA -0.232 4.117 4.350 -0.001 0.000 0.192 70 E C 2.187 178.694 176.600 -0.156 0.000 0.984 70 E CA 1.264 57.617 56.400 -0.078 0.000 0.806 70 E CB -0.224 29.433 29.700 -0.070 0.000 0.750 70 E HN 0.603 nan 8.360 nan 0.000 0.458 71 Q N 0.793 120.461 119.800 -0.220 0.000 2.083 71 Q HA -0.014 4.326 4.340 -0.001 0.000 0.198 71 Q C 2.242 177.860 176.000 -0.637 0.000 0.969 71 Q CA 0.873 56.331 55.803 -0.576 0.000 0.838 71 Q CB -0.403 27.900 28.738 -0.725 0.000 0.900 71 Q HN 0.248 nan 8.270 nan 0.000 0.436 72 L N 0.142 121.208 121.223 -0.262 0.000 2.042 72 L HA -0.263 4.076 4.340 -0.001 0.000 0.210 72 L C 2.388 179.281 176.870 0.037 0.000 1.076 72 L CA 1.639 56.475 54.840 -0.008 0.000 0.749 72 L CB -0.338 41.770 42.059 0.081 0.000 0.893 72 L HN 0.279 nan 8.230 nan 0.000 0.432 73 K N -0.254 120.146 120.400 -0.000 0.000 2.044 73 K HA -0.239 4.081 4.320 -0.001 0.000 0.210 73 K C 1.686 178.322 176.600 0.059 0.000 1.049 73 K CA 2.081 58.391 56.287 0.039 0.000 0.927 73 K CB -0.129 32.374 32.500 0.005 0.000 0.713 73 K HN 0.301 nan 8.250 nan 0.000 0.443 74 D N -0.560 119.818 120.400 -0.038 0.000 2.097 74 D HA -0.175 4.465 4.640 -0.001 0.000 0.195 74 D C 1.709 178.114 176.300 0.176 0.000 0.989 74 D CA 0.893 54.897 54.000 0.007 0.000 0.827 74 D CB -0.186 40.514 40.800 -0.167 0.000 0.966 74 D HN 0.298 nan 8.370 nan 0.000 0.456 75 W N 0.828 122.144 121.300 0.027 0.000 2.388 75 W HA 0.068 4.727 4.660 -0.001 0.000 0.294 75 W C 2.233 178.789 176.519 0.062 0.000 1.212 75 W CA 0.152 57.502 57.345 0.008 0.000 1.271 75 W CB -1.091 28.329 29.460 -0.067 0.000 1.126 75 W HN 0.059 nan 8.180 nan 0.000 0.535 76 L N -1.142 120.261 121.223 0.300 0.000 2.093 76 L HA -0.259 4.081 4.340 -0.001 0.000 0.208 76 L C 2.463 179.532 176.870 0.332 0.000 1.085 76 L CA 1.528 56.499 54.840 0.219 0.000 0.755 76 L CB -1.136 40.944 42.059 0.034 0.000 0.904 76 L HN -0.062 nan 8.230 nan 0.000 0.435 77 Y N 1.118 121.529 120.300 0.184 0.000 2.151 77 Y HA -0.312 4.238 4.550 -0.001 0.000 0.284 77 Y C 2.104 178.100 175.900 0.160 0.000 1.166 77 Y CA 1.615 59.819 58.100 0.174 0.000 1.163 77 Y CB 0.100 38.627 38.460 0.112 0.000 0.974 77 Y HN 0.027 nan 8.280 nan 0.000 0.511 78 K N 0.147 120.568 120.400 0.035 0.000 2.417 78 K HA 0.108 4.428 4.320 -0.001 0.000 0.196 78 K C 0.455 177.057 176.600 0.002 0.000 1.023 78 K CA 0.684 56.927 56.287 -0.073 0.000 1.122 78 K CB 0.314 32.836 32.500 0.036 0.000 0.850 78 K HN 0.141 nan 8.250 nan 0.000 0.521 79 S N 0.094 115.854 115.700 0.100 0.000 3.641 79 S HA -0.155 4.315 4.470 -0.001 0.000 0.346 79 S C 0.766 175.404 174.600 0.063 0.000 1.074 79 S CA 0.707 58.976 58.200 0.116 0.000 1.026 79 S CB -1.714 61.507 63.200 0.035 0.000 0.908 79 S HN 0.364 nan 8.310 nan 0.000 0.479 80 S N -0.531 115.205 115.700 0.061 0.000 2.503 80 S HA 0.162 4.631 4.470 -0.001 0.000 0.217 80 S C 0.753 175.296 174.600 -0.094 0.000 0.999 80 S CA 0.284 58.453 58.200 -0.052 0.000 0.914 80 S CB 0.380 63.501 63.200 -0.132 0.000 0.782 80 S HN 0.506 nan 8.310 nan 0.000 0.520 81 V N 2.432 122.358 119.914 0.020 0.000 2.383 81 V HA 0.333 4.453 4.120 -0.001 0.000 0.275 81 V C 0.404 176.541 176.094 0.072 0.000 1.036 81 V CA -0.342 61.975 62.300 0.028 0.000 0.889 81 V CB 1.505 33.400 31.823 0.120 0.000 0.985 81 V HN 0.097 nan 8.190 nan 0.000 0.459 82 Q N 2.249 122.087 119.800 0.062 0.000 2.373 82 Q HA 0.297 4.636 4.340 -0.001 0.000 0.210 82 Q C 0.535 176.595 176.000 0.100 0.000 0.913 82 Q CA 0.793 56.642 55.803 0.077 0.000 0.911 82 Q CB 0.546 29.314 28.738 0.050 0.000 1.040 82 Q HN 0.706 nan 8.270 nan 0.000 0.521 83 K N -0.282 120.198 120.400 0.134 0.000 2.578 83 K HA 0.402 4.722 4.320 -0.001 0.000 0.269 83 K C -2.035 174.703 176.600 0.229 0.000 0.941 83 K CA -0.606 55.769 56.287 0.147 0.000 0.847 83 K CB 1.278 33.761 32.500 -0.028 0.000 1.397 83 K HN 0.089 nan 8.250 nan 0.000 0.422 84 L N 3.697 125.062 121.223 0.237 0.000 2.385 84 L HA 0.645 4.984 4.340 -0.001 0.000 0.273 84 L C -1.657 175.462 176.870 0.415 0.000 0.990 84 L CA -0.703 54.265 54.840 0.214 0.000 0.821 84 L CB 1.890 43.811 42.059 -0.230 0.000 1.279 84 L HN 0.374 nan 8.230 nan 0.000 0.412 85 V N 5.139 125.311 119.914 0.430 0.000 2.588 85 V HA 0.435 4.555 4.120 -0.001 0.000 0.304 85 V C -0.500 175.861 176.094 0.445 0.000 1.042 85 V CA -0.684 61.882 62.300 0.444 0.000 0.877 85 V CB 2.072 34.130 31.823 0.391 0.000 0.996 85 V HN 0.480 nan 8.190 nan 0.000 0.425 86 V N 5.316 125.539 119.914 0.515 0.000 2.333 86 V HA 0.361 4.480 4.120 -0.001 0.000 0.274 86 V C -0.017 176.355 176.094 0.464 0.000 1.028 86 V CA -0.541 62.048 62.300 0.482 0.000 0.851 86 V CB 1.496 33.587 31.823 0.448 0.000 1.000 86 V HN 0.619 nan 8.190 nan 0.000 0.456 87 V N 6.370 126.507 119.914 0.373 0.000 2.432 87 V HA 0.410 4.529 4.120 -0.001 0.000 0.275 87 V C 0.058 176.335 176.094 0.306 0.000 1.043 87 V CA -0.405 62.076 62.300 0.302 0.000 0.925 87 V CB 1.422 33.368 31.823 0.205 0.000 0.985 87 V HN 0.566 nan 8.190 nan 0.000 0.466 88 I N 4.220 124.974 120.570 0.306 0.000 2.330 88 I HA 0.486 4.655 4.170 -0.001 0.000 0.289 88 I C 0.220 176.452 176.117 0.193 0.000 1.001 88 I CA 0.219 61.683 61.300 0.274 0.000 1.193 88 I CB 1.304 39.498 38.000 0.323 0.000 1.345 88 I HN 0.572 nan 8.210 nan 0.000 0.461 89 S N 5.142 120.932 115.700 0.150 0.000 2.542 89 S HA 0.354 4.823 4.470 -0.001 0.000 0.293 89 S C -0.080 174.569 174.600 0.082 0.000 1.089 89 S CA -0.794 57.469 58.200 0.104 0.000 0.961 89 S CB 2.152 65.397 63.200 0.075 0.000 1.062 89 S HN 0.639 nan 8.310 nan 0.000 0.483 90 N N 2.397 121.138 118.700 0.068 0.000 2.447 90 N HA 0.032 4.772 4.740 -0.001 0.000 0.263 90 N C 0.951 176.482 175.510 0.034 0.000 1.226 90 N CA -0.023 53.057 53.050 0.050 0.000 0.906 90 N CB 0.252 38.766 38.487 0.045 0.000 1.060 90 N HN 0.574 nan 8.380 nan 0.000 0.468 91 I N 2.573 123.158 120.570 0.025 0.000 2.226 91 I HA -0.242 3.928 4.170 -0.001 0.000 0.245 91 I C 1.948 178.067 176.117 0.003 0.000 1.100 91 I CA 1.328 62.633 61.300 0.008 0.000 1.374 91 I CB -0.447 37.552 38.000 -0.002 0.000 1.057 91 I HN 0.664 nan 8.210 nan 0.000 0.413 92 E N 1.151 121.355 120.200 0.007 0.000 2.072 92 E HA -0.164 4.186 4.350 -0.001 0.000 0.190 92 E C 2.186 178.791 176.600 0.008 0.000 0.982 92 E CA 1.999 58.402 56.400 0.005 0.000 0.803 92 E CB -0.005 29.699 29.700 0.007 0.000 0.755 92 E HN 0.450 nan 8.360 nan 0.000 0.453 93 S N -2.158 113.551 115.700 0.014 0.000 2.497 93 S HA 0.307 4.777 4.470 -0.001 0.000 0.221 93 S C 1.718 176.330 174.600 0.019 0.000 1.037 93 S CA 0.416 58.626 58.200 0.016 0.000 0.920 93 S CB 0.493 63.706 63.200 0.021 0.000 0.800 93 S HN 0.568 nan 8.310 nan 0.000 0.505 94 G N 1.452 110.265 108.800 0.022 0.000 2.176 94 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.253 94 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.253 94 G C -0.169 174.754 174.900 0.038 0.000 0.979 94 G CA 0.240 45.354 45.100 0.024 0.000 0.641 94 G HN 0.775 nan 8.290 nan 0.000 0.530 95 E N 0.757 120.982 120.200 0.043 0.000 2.417 95 E HA 0.330 4.679 4.350 -0.001 0.000 0.261 95 E C 0.530 177.170 176.600 0.068 0.000 1.000 95 E CA -0.386 56.045 56.400 0.053 0.000 0.919 95 E CB 0.570 30.299 29.700 0.048 0.000 0.955 95 E HN 0.152 nan 8.360 nan 0.000 0.455 96 V N 7.348 127.310 119.914 0.079 0.000 2.446 96 V HA -0.028 4.091 4.120 -0.001 0.000 0.276 96 V C 1.137 177.291 176.094 0.100 0.000 1.030 96 V CA 0.329 62.688 62.300 0.098 0.000 1.033 96 V CB 0.685 32.573 31.823 0.108 0.000 0.993 96 V HN 0.756 nan 8.190 nan 0.000 0.477 97 L N 3.653 124.946 121.223 0.117 0.000 2.425 97 L HA 0.384 4.723 4.340 -0.001 0.000 0.215 97 L C 0.689 177.644 176.870 0.143 0.000 1.065 97 L CA 0.574 55.487 54.840 0.122 0.000 0.842 97 L CB 0.251 42.385 42.059 0.124 0.000 1.033 97 L HN 0.610 nan 8.230 nan 0.000 0.474 98 E N -0.276 120.024 120.200 0.166 0.000 2.366 98 E HA 0.487 4.836 4.350 -0.001 0.000 0.278 98 E C -1.029 175.677 176.600 0.176 0.000 0.923 98 E CA -0.705 55.785 56.400 0.149 0.000 0.761 98 E CB 2.520 32.345 29.700 0.208 0.000 1.231 98 E HN -0.012 nan 8.360 nan 0.000 0.443 99 R N 1.813 122.355 120.500 0.071 0.000 2.507 99 R HA 0.250 4.589 4.340 -0.001 0.000 0.298 99 R C -1.490 174.820 176.300 0.017 0.000 1.087 99 R CA -0.622 55.558 56.100 0.133 0.000 0.917 99 R CB 1.058 31.419 30.300 0.101 0.000 1.173 99 R HN 0.431 nan 8.270 nan 0.000 0.472 100 W N 3.662 125.020 121.300 0.097 0.000 2.433 100 W HA 0.246 4.906 4.660 -0.001 0.000 0.331 100 W C 0.146 176.584 176.519 -0.135 0.000 1.110 100 W CA -0.259 57.075 57.345 -0.019 0.000 1.450 100 W CB 0.897 30.456 29.460 0.164 0.000 1.348 100 W HN 0.244 nan 8.180 nan 0.000 0.415 101 Q N 3.259 122.952 119.800 -0.180 0.000 2.340 101 Q HA 0.400 4.739 4.340 -0.001 0.000 0.259 101 Q C -1.106 174.723 176.000 -0.284 0.000 0.964 101 Q CA -0.744 54.981 55.803 -0.130 0.000 0.900 101 Q CB 1.273 29.961 28.738 -0.083 0.000 1.228 101 Q HN 0.286 nan 8.270 nan 0.000 0.449 102 F N 1.937 122.056 119.950 0.281 0.000 2.325 102 F HA 0.250 4.777 4.527 -0.001 0.000 0.369 102 F C 0.199 176.139 175.800 0.234 0.000 1.095 102 F CA -0.880 57.331 58.000 0.351 0.000 1.082 102 F CB 1.031 40.445 39.000 0.690 0.000 1.289 102 F HN 0.313 nan 8.300 nan 0.000 0.462 103 D N 4.773 125.319 120.400 0.242 0.000 2.277 103 D HA 0.358 4.998 4.640 -0.001 0.000 0.249 103 D C 0.005 176.404 176.300 0.165 0.000 1.134 103 D CA 0.151 54.239 54.000 0.146 0.000 0.863 103 D CB 2.126 42.960 40.800 0.055 0.000 1.143 103 D HN 0.360 nan 8.370 nan 0.000 0.458 104 I N 2.075 122.742 120.570 0.162 0.000 2.378 104 I HA 0.173 4.343 4.170 -0.001 0.000 0.291 104 I C 0.384 176.567 176.117 0.110 0.000 0.992 104 I CA -0.569 60.825 61.300 0.156 0.000 1.154 104 I CB 1.472 39.604 38.000 0.220 0.000 1.315 104 I HN 0.066 nan 8.210 nan 0.000 0.448 105 E N 4.482 124.729 120.200 0.080 0.000 2.191 105 E HA 0.588 4.937 4.350 -0.001 0.000 0.274 105 E C -1.093 175.548 176.600 0.068 0.000 0.948 105 E CA -0.654 55.777 56.400 0.051 0.000 0.802 105 E CB 2.108 31.814 29.700 0.010 0.000 1.137 105 E HN 0.491 nan 8.360 nan 0.000 0.397 106 S N 1.392 117.111 115.700 0.032 0.000 2.542 106 S HA 0.217 4.687 4.470 -0.001 0.000 0.293 106 S C -1.146 173.398 174.600 -0.094 0.000 1.089 106 S CA -0.910 57.263 58.200 -0.045 0.000 0.961 106 S CB 1.521 64.734 63.200 0.023 0.000 1.062 106 S HN 0.510 nan 8.310 nan 0.000 0.483 107 D N 1.344 121.643 120.400 -0.168 0.000 2.428 107 D HA 0.248 4.887 4.640 -0.001 0.000 0.221 107 D C 0.293 176.522 176.300 -0.118 0.000 1.123 107 D CA -0.351 53.578 54.000 -0.119 0.000 0.869 107 D CB 0.593 41.324 40.800 -0.114 0.000 1.032 107 D HN 0.351 nan 8.370 nan 0.000 0.506 108 K N 1.134 121.485 120.400 -0.081 0.000 2.525 108 K HA -0.023 4.296 4.320 -0.001 0.000 0.192 108 K C 1.633 178.194 176.600 -0.066 0.000 1.029 108 K CA 0.791 57.033 56.287 -0.074 0.000 1.029 108 K CB 0.238 32.706 32.500 -0.054 0.000 0.814 108 K HN 0.446 nan 8.250 nan 0.000 0.503 109 T N -2.245 112.274 114.554 -0.058 0.000 3.081 109 T HA 0.244 4.593 4.350 -0.001 0.000 0.255 109 T C 1.042 175.717 174.700 -0.041 0.000 1.113 109 T CA -0.144 61.931 62.100 -0.043 0.000 1.082 109 T CB 0.096 68.944 68.868 -0.033 0.000 0.939 109 T HN 0.093 nan 8.240 nan 0.000 0.506 116 P HA 0.472 nan 4.420 nan 0.000 0.276 116 P C -0.432 176.884 177.300 0.026 0.000 1.230 116 P CA -0.342 62.777 63.100 0.032 0.000 0.776 116 P CB 0.477 32.197 31.700 0.033 0.000 0.888 117 R N 2.080 122.598 120.500 0.029 0.000 2.543 117 R HA 0.121 4.461 4.340 -0.001 0.000 0.277 117 R C 0.086 176.401 176.300 0.025 0.000 1.074 117 R CA 0.019 56.133 56.100 0.024 0.000 1.076 117 R CB 0.323 30.637 30.300 0.024 0.000 0.993 117 R HN 0.548 nan 8.270 nan 0.000 0.459 118 E N 2.522 122.733 120.200 0.020 0.000 1.936 118 E HA 0.112 4.462 4.350 -0.001 0.000 0.267 118 E C -0.254 176.358 176.600 0.020 0.000 1.076 118 E CA 0.001 56.413 56.400 0.019 0.000 0.870 118 E CB 0.582 30.291 29.700 0.014 0.000 1.093 118 E HN 0.218 nan 8.360 nan 0.000 0.411 119 K N 1.863 122.278 120.400 0.025 0.000 2.565 119 K HA 0.154 4.473 4.320 -0.001 0.000 0.251 119 K C -0.610 176.007 176.600 0.029 0.000 0.956 119 K CA -0.537 55.766 56.287 0.027 0.000 0.809 119 K CB 1.336 33.857 32.500 0.034 0.000 1.267 119 K HN 0.404 nan 8.250 nan 0.000 0.438 120 S N 2.714 118.428 115.700 0.024 0.000 2.579 120 S HA 0.042 4.511 4.470 -0.001 0.000 0.275 120 S C 0.968 175.584 174.600 0.026 0.000 1.345 120 S CA -0.359 57.854 58.200 0.022 0.000 1.031 120 S CB 1.315 64.525 63.200 0.016 0.000 0.892 120 S HN 0.686 nan 8.310 nan 0.000 0.529 121 Q N 1.423 121.239 119.800 0.026 0.000 2.124 121 Q HA -0.137 4.202 4.340 -0.001 0.000 0.202 121 Q C 2.088 178.101 176.000 0.023 0.000 0.977 121 Q CA 1.587 57.408 55.803 0.031 0.000 0.850 121 Q CB -0.442 28.314 28.738 0.030 0.000 0.901 121 Q HN 0.920 nan 8.270 nan 0.000 0.429 122 K N 0.706 121.116 120.400 0.016 0.000 2.026 122 K HA -0.129 4.191 4.320 -0.001 0.000 0.208 122 K C 2.030 178.632 176.600 0.004 0.000 1.048 122 K CA 1.282 57.575 56.287 0.010 0.000 0.929 122 K CB -0.084 32.420 32.500 0.007 0.000 0.713 122 K HN 0.103 nan 8.250 nan 0.000 0.439 123 A N 1.426 124.250 122.820 0.006 0.000 1.902 123 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 123 A C 2.109 179.690 177.584 -0.005 0.000 1.181 123 A CA 1.573 53.613 52.037 0.004 0.000 0.623 123 A CB -0.530 18.477 19.000 0.012 0.000 0.818 123 A HN 0.380 nan 8.150 nan 0.000 0.443 124 I N -0.887 119.684 120.570 0.001 0.000 2.202 124 I HA -0.293 3.877 4.170 -0.001 0.000 0.242 124 I C 2.757 178.808 176.117 -0.110 0.000 1.091 124 I CA 1.506 62.795 61.300 -0.018 0.000 1.368 124 I CB -0.501 37.515 38.000 0.026 0.000 1.058 124 I HN 0.387 nan 8.210 nan 0.000 0.410 125 Q N 0.570 120.334 119.800 -0.060 0.000 2.135 125 Q HA -0.237 4.102 4.340 -0.001 0.000 0.204 125 Q C 1.751 177.684 176.000 -0.112 0.000 0.981 125 Q CA 1.646 57.416 55.803 -0.054 0.000 0.856 125 Q CB -0.100 28.687 28.738 0.081 0.000 0.902 125 Q HN 0.459 nan 8.270 nan 0.000 0.425 126 D N 0.380 120.739 120.400 -0.069 0.000 2.144 126 D HA -0.140 4.500 4.640 -0.001 0.000 0.199 126 D C 1.518 177.761 176.300 -0.095 0.000 0.984 126 D CA 1.049 55.013 54.000 -0.060 0.000 0.834 126 D CB -0.008 40.776 40.800 -0.028 0.000 0.955 126 D HN 0.334 nan 8.370 nan 0.000 0.465 127 E N 0.052 120.183 120.200 -0.114 0.000 2.046 127 E HA -0.066 4.284 4.350 -0.001 0.000 0.190 127 E C 2.333 178.788 176.600 -0.241 0.000 0.982 127 E CA 0.364 56.702 56.400 -0.103 0.000 0.800 127 E CB 0.009 29.699 29.700 -0.018 0.000 0.756 127 E HN 0.273 nan 8.360 nan 0.000 0.449 128 I N 1.012 121.275 120.570 -0.511 0.000 2.286 128 I HA -0.288 3.882 4.170 -0.001 0.000 0.248 128 I C 2.719 178.518 176.117 -0.530 0.000 1.115 128 I CA 0.986 61.791 61.300 -0.826 0.000 1.392 128 I CB -0.227 37.016 38.000 -1.262 0.000 1.065 128 I HN 0.044 nan 8.210 nan 0.000 0.418 129 R N 0.826 121.100 120.500 -0.378 0.000 2.096 129 R HA -0.192 4.148 4.340 -0.001 0.000 0.240 129 R C 2.361 178.611 176.300 -0.083 0.000 1.139 129 R CA 2.182 58.179 56.100 -0.172 0.000 0.952 129 R CB -0.171 30.090 30.300 -0.064 0.000 0.854 129 R HN 0.250 nan 8.270 nan 0.000 0.436 130 S N -0.036 115.624 115.700 -0.067 0.000 2.382 130 S HA -0.093 4.377 4.470 -0.001 0.000 0.228 130 S C 1.943 176.565 174.600 0.037 0.000 1.027 130 S CA 1.290 59.488 58.200 -0.003 0.000 0.991 130 S CB -0.079 63.123 63.200 0.004 0.000 0.823 130 S HN 0.174 nan 8.310 nan 0.000 0.469 131 V N 2.325 122.255 119.914 0.026 0.000 2.307 131 V HA -0.123 3.996 4.120 -0.001 0.000 0.245 131 V C 2.212 178.430 176.094 0.206 0.000 1.045 131 V CA 1.193 63.578 62.300 0.142 0.000 1.024 131 V CB -0.595 31.323 31.823 0.158 0.000 0.651 131 V HN 0.423 nan 8.190 nan 0.000 0.449 132 I N 0.063 120.713 120.570 0.133 0.000 2.226 132 I HA -0.203 3.966 4.170 -0.001 0.000 0.245 132 I C 2.662 178.847 176.117 0.113 0.000 1.100 132 I CA 1.669 63.046 61.300 0.129 0.000 1.374 132 I CB -1.093 36.940 38.000 0.056 0.000 1.057 132 I HN 0.326 nan 8.210 nan 0.000 0.413 133 R N 0.344 120.895 120.500 0.085 0.000 2.096 133 R HA -0.173 4.167 4.340 -0.001 0.000 0.235 133 R C 2.208 178.583 176.300 0.124 0.000 1.127 133 R CA 1.153 57.304 56.100 0.085 0.000 0.968 133 R CB -0.230 30.107 30.300 0.062 0.000 0.861 133 R HN 0.514 nan 8.270 nan 0.000 0.440 134 Q N 0.186 120.076 119.800 0.150 0.000 2.224 134 Q HA -0.085 4.254 4.340 -0.001 0.000 0.203 134 Q C 2.078 178.233 176.000 0.259 0.000 0.970 134 Q CA 0.928 56.844 55.803 0.189 0.000 0.865 134 Q CB 0.037 28.881 28.738 0.176 0.000 0.922 134 Q HN 0.413 nan 8.270 nan 0.000 0.445 135 I N 0.087 120.825 120.570 0.281 0.000 2.179 135 I HA -0.274 3.895 4.170 -0.001 0.000 0.242 135 I C 2.155 178.433 176.117 0.268 0.000 1.088 135 I CA 1.242 62.750 61.300 0.347 0.000 1.357 135 I CB -0.328 37.813 38.000 0.236 0.000 1.051 135 I HN 0.173 nan 8.210 nan 0.000 0.409 136 T N 0.709 115.363 114.554 0.167 0.000 2.708 136 T HA -0.132 4.217 4.350 -0.001 0.000 0.266 136 T C 2.038 176.825 174.700 0.145 0.000 1.037 136 T CA 1.435 63.612 62.100 0.129 0.000 1.146 136 T CB -0.312 68.610 68.868 0.090 0.000 0.865 136 T HN 0.465 nan 8.240 nan 0.000 0.435 137 A N 1.212 124.129 122.820 0.162 0.000 1.902 137 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 137 A C 2.543 180.280 177.584 0.254 0.000 1.181 137 A CA 2.119 54.261 52.037 0.175 0.000 0.623 137 A CB -1.319 17.804 19.000 0.205 0.000 0.818 137 A HN 0.460 nan 8.150 nan 0.000 0.443 138 T N -0.203 114.533 114.554 0.304 0.000 2.699 138 T HA -0.150 4.199 4.350 -0.001 0.000 0.268 138 T C 1.823 176.676 174.700 0.255 0.000 1.036 138 T CA 1.633 63.927 62.100 0.325 0.000 1.147 138 T CB -0.462 68.583 68.868 0.295 0.000 0.862 138 T HN 0.175 nan 8.240 nan 0.000 0.446 139 V N 2.169 122.229 119.914 0.244 0.000 2.469 139 V HA -0.195 3.924 4.120 -0.001 0.000 0.251 139 V C 2.938 179.042 176.094 0.016 0.000 1.064 139 V CA 2.132 64.525 62.300 0.156 0.000 1.066 139 V CB -1.311 30.605 31.823 0.155 0.000 0.667 139 V HN 0.767 nan 8.190 nan 0.000 0.461 140 T N -2.560 111.959 114.554 -0.059 0.000 3.007 140 T HA -0.114 4.236 4.350 -0.001 0.000 0.270 140 T C 1.427 175.893 174.700 -0.389 0.000 1.107 140 T CA 1.243 63.192 62.100 -0.251 0.000 1.118 140 T CB -0.473 68.163 68.868 -0.387 0.000 0.889 140 T HN 0.442 nan 8.240 nan 0.000 0.506 141 F N 0.763 120.686 119.950 -0.044 0.000 2.746 141 F HA 0.482 5.008 4.527 -0.001 0.000 0.297 141 F C 1.020 176.714 175.800 -0.176 0.000 1.113 141 F CA -0.664 57.288 58.000 -0.080 0.000 1.367 141 F CB 0.107 39.070 39.000 -0.062 0.000 1.111 141 F HN 0.063 nan 8.300 nan 0.000 0.590 142 L N 0.894 122.059 121.223 -0.096 0.000 2.456 142 L HA 0.280 4.620 4.340 -0.001 0.000 0.257 142 L C -1.892 174.884 176.870 -0.156 0.000 1.162 142 L CA -2.091 52.566 54.840 -0.305 0.000 0.808 142 L CB -0.127 41.766 42.059 -0.277 0.000 1.136 142 L HN -0.228 nan 8.230 nan 0.000 0.466 143 P HA -0.010 nan 4.420 nan 0.000 0.267 143 P C -0.549 176.742 177.300 -0.014 0.000 1.200 143 P CA -0.478 62.611 63.100 -0.019 0.000 0.772 143 P CB 0.346 32.075 31.700 0.048 0.000 0.855 144 L N 3.600 124.821 121.223 -0.004 0.000 2.513 144 L HA 0.088 4.428 4.340 -0.001 0.000 0.272 144 L C -0.456 176.421 176.870 0.011 0.000 1.187 144 L CA -0.084 54.754 54.840 -0.005 0.000 0.895 144 L CB -0.547 41.508 42.059 -0.007 0.000 1.147 144 L HN 0.202 nan 8.230 nan 0.000 0.483 145 L N 5.766 126.996 121.223 0.012 0.000 2.261 145 L HA 0.322 4.661 4.340 -0.001 0.000 0.289 145 L C 0.459 177.337 176.870 0.013 0.000 1.059 145 L CA 0.676 55.531 54.840 0.025 0.000 0.816 145 L CB 0.436 42.518 42.059 0.038 0.000 1.191 145 L HN 0.777 nan 8.230 nan 0.000 0.431 146 E N 4.268 124.478 120.200 0.016 0.000 2.734 146 E HA 0.193 4.543 4.350 -0.001 0.000 0.211 146 E C -0.681 175.926 176.600 0.013 0.000 0.991 146 E CA -0.081 56.325 56.400 0.010 0.000 1.065 146 E CB 0.849 30.554 29.700 0.008 0.000 1.047 146 E HN 0.507 nan 8.360 nan 0.000 0.470 147 V N -2.488 117.437 119.914 0.020 0.000 2.914 147 V HA 0.559 4.678 4.120 -0.001 0.000 0.314 147 V C 0.049 176.155 176.094 0.021 0.000 1.084 147 V CA -1.026 61.286 62.300 0.020 0.000 0.963 147 V CB 2.057 33.896 31.823 0.028 0.000 1.025 147 V HN -0.106 nan 8.190 nan 0.000 0.432 148 S N 1.681 117.390 115.700 0.014 0.000 2.528 148 S HA 0.531 5.001 4.470 -0.001 0.000 0.277 148 S C -0.160 174.453 174.600 0.022 0.000 1.297 148 S CA -0.271 57.935 58.200 0.010 0.000 1.052 148 S CB 0.315 63.514 63.200 -0.003 0.000 0.917 148 S HN 0.953 nan 8.310 nan 0.000 0.492 149 C N 2.464 121.784 119.300 0.033 0.000 2.719 149 C HA 0.875 5.335 4.460 -0.001 0.000 0.327 149 C C 0.654 175.683 174.990 0.065 0.000 1.238 149 C CA -0.868 58.186 59.018 0.059 0.000 1.727 149 C CB 1.594 29.391 27.740 0.094 0.000 2.256 149 C HN 0.949 nan 8.230 nan 0.000 0.489 150 S N 0.344 116.097 115.700 0.088 0.000 2.689 150 S HA 0.924 5.393 4.470 -0.001 0.000 0.306 150 S C -0.910 173.822 174.600 0.220 0.000 1.104 150 S CA -0.530 57.735 58.200 0.108 0.000 0.973 150 S CB 1.494 64.703 63.200 0.014 0.000 1.121 150 S HN 0.936 nan 8.310 nan 0.000 0.523 151 F N -0.908 119.074 119.950 0.053 0.000 2.593 151 F HA 0.837 5.363 4.527 -0.001 0.000 0.320 151 F C -1.282 174.566 175.800 0.079 0.000 1.060 151 F CA -0.827 57.231 58.000 0.097 0.000 0.940 151 F CB 1.702 40.783 39.000 0.135 0.000 1.268 151 F HN 0.483 nan 8.300 nan 0.000 0.475 152 D N 3.042 123.418 120.400 -0.040 0.000 2.879 152 D HA 0.346 4.986 4.640 -0.001 0.000 0.236 152 D C -1.549 174.846 176.300 0.159 0.000 1.171 152 D CA -0.284 53.635 54.000 -0.134 0.000 0.868 152 D CB 3.163 43.938 40.800 -0.042 0.000 1.598 152 D HN 0.624 nan 8.370 nan 0.000 0.497 153 L N 3.405 124.732 121.223 0.174 0.000 2.294 153 L HA 0.440 4.780 4.340 -0.001 0.000 0.283 153 L C -1.014 175.988 176.870 0.220 0.000 1.015 153 L CA -0.508 54.517 54.840 0.308 0.000 0.831 153 L CB 0.735 43.041 42.059 0.412 0.000 1.217 153 L HN 0.183 nan 8.230 nan 0.000 0.420 154 L N 5.577 126.939 121.223 0.231 0.000 2.322 154 L HA 0.545 4.884 4.340 -0.001 0.000 0.281 154 L C -0.600 176.401 176.870 0.220 0.000 1.014 154 L CA -0.801 54.132 54.840 0.155 0.000 0.815 154 L CB 2.138 44.239 42.059 0.070 0.000 1.247 154 L HN 0.418 nan 8.230 nan 0.000 0.421 155 I N 2.988 123.655 120.570 0.161 0.000 2.382 155 I HA 0.293 4.463 4.170 -0.001 0.000 0.286 155 I C -0.548 175.582 176.117 0.022 0.000 1.002 155 I CA -0.514 60.899 61.300 0.188 0.000 1.135 155 I CB 1.037 39.205 38.000 0.279 0.000 1.288 155 I HN 0.450 nan 8.210 nan 0.000 0.448 156 Y N 4.188 124.489 120.300 0.003 0.000 2.327 156 Y HA 0.361 4.910 4.550 -0.001 0.000 0.336 156 Y C 0.673 176.509 175.900 -0.106 0.000 1.035 156 Y CA -0.198 57.881 58.100 -0.036 0.000 1.165 156 Y CB 1.441 39.905 38.460 0.006 0.000 1.181 156 Y HN 0.417 nan 8.280 nan 0.000 0.494 157 T N 3.757 118.281 114.554 -0.051 0.000 2.847 157 T HA 0.228 4.578 4.350 -0.001 0.000 0.291 157 T C -0.753 173.897 174.700 -0.082 0.000 0.998 157 T CA -0.997 61.016 62.100 -0.146 0.000 0.967 157 T CB 0.666 69.313 68.868 -0.368 0.000 0.954 157 T HN 0.485 nan 8.240 nan 0.000 0.441 161 L N 0.600 121.754 121.223 -0.115 0.000 2.343 161 L HA 0.539 4.878 4.340 -0.001 0.000 0.275 161 L C -0.037 176.786 176.870 -0.077 0.000 1.056 161 L CA -0.771 53.986 54.840 -0.137 0.000 0.804 161 L CB 1.716 43.591 42.059 -0.306 0.000 1.203 161 L HN -0.148 nan 8.230 nan 0.000 0.440 162 V N 3.947 123.848 119.914 -0.022 0.000 2.508 162 V HA 0.125 4.244 4.120 -0.001 0.000 0.281 162 V C -0.089 176.029 176.094 0.039 0.000 1.041 162 V CA -0.552 61.760 62.300 0.018 0.000 1.016 162 V CB 1.338 33.188 31.823 0.044 0.000 0.984 162 V HN 0.407 nan 8.190 nan 0.000 0.478 163 V N 9.033 128.971 119.914 0.041 0.000 2.405 163 V HA 0.198 4.317 4.120 -0.001 0.000 0.264 163 V C -1.714 174.450 176.094 0.117 0.000 1.048 163 V CA -1.222 61.126 62.300 0.080 0.000 0.966 163 V CB 0.664 32.537 31.823 0.084 0.000 1.015 163 V HN 0.821 nan 8.190 nan 0.000 0.477 164 P HA 0.200 nan 4.420 nan 0.000 0.272 164 P C 0.074 177.520 177.300 0.245 0.000 1.230 164 P CA -0.551 62.619 63.100 0.116 0.000 0.788 164 P CB 0.569 32.252 31.700 -0.028 0.000 0.949 165 E N 1.245 121.558 120.200 0.188 0.000 2.442 165 E HA -0.094 4.255 4.350 -0.001 0.000 0.262 165 E C 0.249 176.992 176.600 0.238 0.000 1.004 165 E CA 0.584 57.087 56.400 0.171 0.000 0.928 165 E CB 0.081 29.843 29.700 0.104 0.000 0.937 165 E HN 0.369 nan 8.360 nan 0.000 0.446 166 K N 0.297 120.789 120.400 0.154 0.000 3.548 166 K HA -0.201 4.118 4.320 -0.001 0.000 0.296 166 K C -0.802 175.796 176.600 -0.003 0.000 1.324 166 K CA 1.065 57.387 56.287 0.059 0.000 0.976 166 K CB -1.087 31.416 32.500 0.006 0.000 1.294 166 K HN 0.461 nan 8.250 nan 0.000 0.464 167 W N 1.974 123.302 121.300 0.047 0.000 2.578 167 W HA 0.419 5.079 4.660 -0.001 0.000 0.353 167 W C 0.163 176.714 176.519 0.052 0.000 1.088 167 W CA -0.415 56.971 57.345 0.068 0.000 1.235 167 W CB 1.005 30.539 29.460 0.124 0.000 1.362 167 W HN 0.084 nan 8.180 nan 0.000 0.592 168 E N -0.122 120.244 120.200 0.275 0.000 2.383 168 E HA 0.370 4.720 4.350 -0.001 0.000 0.275 168 E C -1.251 175.422 176.600 0.122 0.000 0.918 168 E CA -1.003 55.487 56.400 0.149 0.000 0.764 168 E CB 1.730 31.471 29.700 0.069 0.000 1.252 168 E HN 0.395 nan 8.360 nan 0.000 0.449 169 E N 0.963 121.200 120.200 0.063 0.000 2.344 169 E HA 0.165 4.514 4.350 -0.001 0.000 0.270 169 E C -0.738 175.854 176.600 -0.013 0.000 1.021 169 E CA -0.004 56.404 56.400 0.013 0.000 0.887 169 E CB 1.435 31.132 29.700 -0.006 0.000 0.997 169 E HN 0.412 nan 8.360 nan 0.000 0.429 170 S N 1.880 117.549 115.700 -0.053 0.000 2.638 170 S HA 0.605 5.075 4.470 -0.001 0.000 0.298 170 S C 0.105 174.635 174.600 -0.117 0.000 1.111 170 S CA -0.526 57.628 58.200 -0.077 0.000 1.027 170 S CB 1.396 64.544 63.200 -0.087 0.000 1.064 170 S HN 0.549 nan 8.310 nan 0.000 0.525 171 G N 1.889 110.623 108.800 -0.111 0.000 2.606 171 G HA2 0.409 4.368 3.960 -0.001 0.000 0.252 171 G HA3 0.409 4.368 3.960 -0.001 0.000 0.252 171 G C -1.628 173.139 174.900 -0.222 0.000 1.206 171 G CA -1.104 43.908 45.100 -0.145 0.000 0.861 171 G HN 0.632 nan 8.290 nan 0.000 0.561 172 P HA -0.012 nan 4.420 nan 0.000 0.240 172 P C -0.004 177.058 177.300 -0.396 0.000 1.190 172 P CA 0.218 63.031 63.100 -0.479 0.000 0.781 172 P CB 0.393 31.464 31.700 -1.047 0.000 0.931 173 Q N -0.973 118.630 119.800 -0.327 0.000 2.452 173 Q HA -0.163 4.176 4.340 -0.001 0.000 0.318 173 Q C -0.632 175.354 176.000 -0.023 0.000 1.386 173 Q CA 0.644 56.381 55.803 -0.110 0.000 0.872 173 Q CB -2.686 26.047 28.738 -0.007 0.000 1.151 173 Q HN 0.297 nan 8.270 nan 0.000 0.417 174 F N 0.328 120.322 119.950 0.073 0.000 2.563 174 F HA 0.192 4.718 4.527 -0.001 0.000 0.363 174 F C 1.441 177.269 175.800 0.047 0.000 1.123 174 F CA -0.238 57.798 58.000 0.060 0.000 1.307 174 F CB 0.305 39.331 39.000 0.043 0.000 1.115 174 F HN 0.267 nan 8.300 nan 0.000 0.592 175 I N 1.889 122.614 120.570 0.259 0.000 2.793 175 I HA 0.568 4.737 4.170 -0.001 0.000 0.313 175 I C -0.102 176.067 176.117 0.087 0.000 0.998 175 I CA -0.228 61.155 61.300 0.138 0.000 1.140 175 I CB 1.761 39.817 38.000 0.093 0.000 1.327 175 I HN 0.761 nan 8.210 nan 0.000 0.491 176 T N 1.084 115.662 114.554 0.040 0.000 2.883 176 T HA 0.355 4.704 4.350 -0.001 0.000 0.296 176 T C -0.069 174.617 174.700 -0.024 0.000 1.117 176 T CA -0.645 61.454 62.100 -0.003 0.000 1.006 176 T CB 1.344 70.209 68.868 -0.005 0.000 1.191 176 T HN 0.744 nan 8.240 nan 0.000 0.508 177 N N 0.312 118.985 118.700 -0.046 0.000 2.725 177 N HA -0.184 4.555 4.740 -0.001 0.000 0.251 177 N C -0.210 175.238 175.510 -0.103 0.000 1.031 177 N CA 1.023 54.037 53.050 -0.061 0.000 0.720 177 N CB -1.314 37.151 38.487 -0.037 0.000 0.930 177 N HN 1.114 nan 8.380 nan 0.000 0.543 178 S N -1.473 114.147 115.700 -0.133 0.000 2.681 178 S HA 0.781 5.251 4.470 -0.001 0.000 0.299 178 S C -0.257 174.155 174.600 -0.315 0.000 1.113 178 S CA -0.800 57.260 58.200 -0.233 0.000 1.013 178 S CB 2.635 65.731 63.200 -0.173 0.000 1.076 178 S HN 0.155 nan 8.310 nan 0.000 0.534 179 E N 0.483 120.337 120.200 -0.578 0.000 2.320 179 E HA 0.518 4.868 4.350 -0.001 0.000 0.264 179 E C -0.924 175.385 176.600 -0.485 0.000 0.923 179 E CA -0.648 55.435 56.400 -0.529 0.000 0.796 179 E CB 1.961 31.289 29.700 -0.620 0.000 1.262 179 E HN 0.814 nan 8.360 nan 0.000 0.428 180 E N 0.114 120.192 120.200 -0.203 0.000 2.288 180 E HA 0.546 4.896 4.350 -0.001 0.000 0.268 180 E C -1.058 175.562 176.600 0.033 0.000 0.885 180 E CA -0.918 55.440 56.400 -0.070 0.000 0.767 180 E CB 2.568 32.216 29.700 -0.087 0.000 1.220 180 E HN 0.010 nan 8.360 nan 0.000 0.427 181 V N 2.330 122.262 119.914 0.030 0.000 2.407 181 V HA 0.353 4.472 4.120 -0.001 0.000 0.291 181 V C -0.416 175.651 176.094 -0.045 0.000 1.018 181 V CA -0.784 61.515 62.300 -0.002 0.000 0.842 181 V CB 1.346 33.156 31.823 -0.021 0.000 0.996 181 V HN 0.514 nan 8.190 nan 0.000 0.426 182 R N 4.602 125.082 120.500 -0.033 0.000 2.254 182 R HA 0.672 5.011 4.340 -0.001 0.000 0.318 182 R C -1.095 175.207 176.300 0.004 0.000 1.031 182 R CA -0.130 55.956 56.100 -0.023 0.000 0.905 182 R CB 0.779 31.065 30.300 -0.023 0.000 1.050 182 R HN 0.542 nan 8.270 nan 0.000 0.456 183 L N 2.332 123.577 121.223 0.037 0.000 2.376 183 L HA 0.558 4.898 4.340 -0.001 0.000 0.267 183 L C 0.788 177.705 176.870 0.079 0.000 1.035 183 L CA -0.740 54.151 54.840 0.085 0.000 0.800 183 L CB 0.527 42.687 42.059 0.168 0.000 1.290 183 L HN 0.576 nan 8.230 nan 0.000 0.462 184 R N 0.029 120.584 120.500 0.092 0.000 2.643 184 R HA 0.277 4.617 4.340 -0.001 0.000 0.270 184 R C -0.290 176.066 176.300 0.094 0.000 1.061 184 R CA -0.018 56.128 56.100 0.076 0.000 1.107 184 R CB 0.660 31.004 30.300 0.073 0.000 0.999 184 R HN 0.865 nan 8.270 nan 0.000 0.460 185 S N 2.856 118.590 115.700 0.056 0.000 2.713 185 S HA 0.635 5.104 4.470 -0.001 0.000 0.283 185 S C -0.482 174.152 174.600 0.057 0.000 1.161 185 S CA -0.832 57.379 58.200 0.018 0.000 0.999 185 S CB 1.198 64.380 63.200 -0.029 0.000 1.039 185 S HN 0.520 nan 8.310 nan 0.000 0.548 186 F N -1.653 118.226 119.950 -0.118 0.000 2.626 186 F HA 0.851 5.377 4.527 -0.001 0.000 0.311 186 F C -0.674 175.060 175.800 -0.110 0.000 1.088 186 F CA -0.667 57.246 58.000 -0.146 0.000 0.949 186 F CB 1.599 40.447 39.000 -0.252 0.000 1.322 186 F HN 0.733 nan 8.300 nan 0.000 0.461 187 T N -0.081 114.524 114.554 0.085 0.000 2.916 187 T HA 0.444 4.793 4.350 -0.001 0.000 0.305 187 T C 0.155 174.940 174.700 0.141 0.000 1.119 187 T CA 0.119 62.222 62.100 0.005 0.000 1.008 187 T CB 1.586 70.440 68.868 -0.024 0.000 1.129 187 T HN 1.068 nan 8.240 nan 0.000 0.480 188 T N -0.702 113.927 114.554 0.126 0.000 3.054 188 T HA 0.213 4.562 4.350 -0.001 0.000 0.255 188 T C 1.348 176.095 174.700 0.078 0.000 1.035 188 T CA 1.111 63.294 62.100 0.138 0.000 0.941 188 T CB -0.446 68.536 68.868 0.191 0.000 1.026 188 T HN 1.489 nan 8.240 nan 0.000 0.533 189 T N -0.479 114.101 114.554 0.042 0.000 7.113 189 T HA -0.245 4.104 4.350 -0.001 0.000 0.290 189 T C 0.946 175.632 174.700 -0.023 0.000 2.138 189 T CA 0.979 63.084 62.100 0.009 0.000 3.555 189 T CB -2.384 66.491 68.868 0.012 0.000 1.347 189 T HN 0.512 nan 8.240 nan 0.000 0.958 190 I N 0.309 120.861 120.570 -0.030 0.000 2.810 190 I HA 0.311 4.481 4.170 -0.001 0.000 0.262 190 I C 1.070 176.998 176.117 -0.314 0.000 1.131 190 I CA 0.163 61.371 61.300 -0.153 0.000 1.453 190 I CB 0.170 38.097 38.000 -0.121 0.000 1.161 190 I HN 0.386 nan 8.210 nan 0.000 0.444 191 H N 0.148 119.223 119.070 0.008 0.000 2.690 191 H HA 0.461 5.017 4.556 -0.001 0.000 0.368 191 H C -0.750 174.510 175.328 -0.112 0.000 1.150 191 H CA -0.760 55.274 56.048 -0.023 0.000 1.174 191 H CB 1.869 31.638 29.762 0.012 0.000 1.684 191 H HN -0.170 nan 8.280 nan 0.000 0.538 192 K N 2.301 122.688 120.400 -0.022 0.000 2.376 192 K HA 0.527 4.847 4.320 -0.001 0.000 0.257 192 K C -1.622 174.832 176.600 -0.243 0.000 0.939 192 K CA -0.682 55.499 56.287 -0.177 0.000 0.809 192 K CB 1.354 33.793 32.500 -0.102 0.000 1.121 192 K HN 0.353 nan 8.250 nan 0.000 0.425 193 V N 4.776 124.349 119.914 -0.570 0.000 2.357 193 V HA 0.298 4.417 4.120 -0.001 0.000 0.284 193 V C -0.462 175.492 176.094 -0.233 0.000 1.018 193 V CA -0.992 61.044 62.300 -0.440 0.000 0.841 193 V CB 1.331 32.637 31.823 -0.862 0.000 0.991 193 V HN 0.793 nan 8.190 nan 0.000 0.437 194 N N 2.798 121.498 118.700 -0.001 0.000 2.473 194 N HA 0.521 5.261 4.740 -0.001 0.000 0.291 194 N C -0.631 174.974 175.510 0.159 0.000 1.083 194 N CA -0.300 52.777 53.050 0.046 0.000 0.951 194 N CB 2.055 40.557 38.487 0.025 0.000 1.164 194 N HN 0.571 nan 8.380 nan 0.000 0.480 195 S N 1.368 117.152 115.700 0.141 0.000 2.521 195 S HA 0.753 5.222 4.470 -0.001 0.000 0.295 195 S C -0.291 174.294 174.600 -0.024 0.000 1.098 195 S CA -0.732 57.531 58.200 0.105 0.000 0.999 195 S CB 1.460 64.891 63.200 0.383 0.000 1.034 195 S HN 0.668 nan 8.310 nan 0.000 0.483 196 M N 1.011 120.504 119.600 -0.179 0.000 2.732 196 M HA 0.781 5.261 4.480 -0.001 0.000 0.272 196 M C -2.057 174.073 176.300 -0.283 0.000 1.203 196 M CA -0.874 54.332 55.300 -0.157 0.000 0.841 196 M CB 1.490 34.022 32.600 -0.114 0.000 1.685 196 M HN 0.328 nan 8.290 nan 0.000 0.492 197 V N 1.415 121.130 119.914 -0.333 0.000 2.638 197 V HA 0.977 5.097 4.120 -0.001 0.000 0.306 197 V C -1.178 174.761 176.094 -0.258 0.000 1.052 197 V CA -0.181 61.790 62.300 -0.547 0.000 0.885 197 V CB 1.694 32.738 31.823 -1.298 0.000 0.999 197 V HN 1.362 nan 8.190 nan 0.000 0.424 198 A N 6.945 129.642 122.820 -0.204 0.000 2.260 198 A HA 0.827 5.147 4.320 -0.001 0.000 0.314 198 A C -1.016 176.536 177.584 -0.054 0.000 1.257 198 A CA -0.406 51.560 52.037 -0.118 0.000 0.871 198 A CB 0.423 19.368 19.000 -0.092 0.000 1.166 198 A HN 1.461 nan 8.150 nan 0.000 0.522 199 Y N 0.483 120.706 120.300 -0.129 0.000 2.462 199 Y HA 0.685 5.235 4.550 -0.001 0.000 0.346 199 Y C -0.246 175.632 175.900 -0.036 0.000 0.976 199 Y CA -1.272 56.778 58.100 -0.083 0.000 1.044 199 Y CB 1.375 39.778 38.460 -0.095 0.000 1.230 199 Y HN 0.595 nan 8.280 nan 0.000 0.455 200 K N 4.162 124.594 120.400 0.054 0.000 2.322 200 K HA 0.315 4.635 4.320 -0.001 0.000 0.283 200 K C -0.664 175.973 176.600 0.063 0.000 1.042 200 K CA -0.569 55.719 56.287 0.002 0.000 0.958 200 K CB 0.493 33.019 32.500 0.044 0.000 0.984 200 K HN 0.739 nan 8.250 nan 0.000 0.473 201 I N 6.971 127.535 120.570 -0.010 0.000 2.452 201 I HA 0.138 4.308 4.170 -0.001 0.000 0.287 201 I C -1.784 174.364 176.117 0.052 0.000 1.079 201 I CA -2.400 58.927 61.300 0.044 0.000 1.387 201 I CB 0.199 38.195 38.000 -0.006 0.000 1.404 201 I HN 0.577 nan 8.210 nan 0.000 0.522 202 P HA 0.223 nan 4.420 nan 0.000 0.274 202 P C -0.356 176.967 177.300 0.038 0.000 1.260 202 P CA -0.351 62.781 63.100 0.054 0.000 0.793 202 P CB 0.649 32.385 31.700 0.059 0.000 1.048 203 V N 0.807 120.740 119.914 0.031 0.000 2.834 203 V HA 0.256 4.375 4.120 -0.001 0.000 0.313 203 V C 0.542 176.649 176.094 0.022 0.000 1.060 203 V CA -0.614 61.700 62.300 0.023 0.000 0.989 203 V CB 1.150 32.984 31.823 0.019 0.000 1.041 203 V HN 0.416 nan 8.190 nan 0.000 0.459 204 N N 3.406 122.117 118.700 0.018 0.000 3.034 204 N HA 0.201 4.940 4.740 -0.001 0.000 0.265 204 N C -0.667 174.851 175.510 0.014 0.000 1.166 204 N CA -0.210 52.850 53.050 0.016 0.000 1.081 204 N CB 0.098 38.594 38.487 0.014 0.000 1.378 204 N HN 0.870 nan 8.380 nan 0.000 0.520 205 D N 0.000 120.409 120.400 0.015 0.000 6.856 205 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 205 D CA 0.000 54.008 54.000 0.013 0.000 0.868 205 D CB 0.000 40.808 40.800 0.014 0.000 0.688 205 D HN 0.000 nan 8.370 nan 0.000 0.683