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 3qhf_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLVESGPAL VKPTQTLTLT cSFSGFSLST SGMSWIRQPP GKALEWLALI DATA SEQUENCE DWDDDTYYSS SLKTRLTISK DTSKSQVVLT MDPVDTATYY cARTLRVSFD DATA SEQUENCE LWGRGTLVTV SSASTKGPSV FPLAPSSKSX XTSGGTAALG cLVKDYFPEP DATA SEQUENCE VTVXSWXXXX NSGALTSGXV HTFPAVLQSX SGLYSLSSVV TVPSSSLGTX DATA SEQUENCE XQXTYIcNVN HKPSNTKVDK RVXXEPKXXX S 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.202 176.094 0.180 0.000 1.182 2 V CA 0.000 62.418 62.300 0.197 0.000 1.235 2 V CB 0.000 31.916 31.823 0.155 0.000 1.184 3 Q N 4.147 124.084 119.800 0.229 0.000 2.372 3 Q HA 0.765 5.093 4.340 -0.021 0.000 0.273 3 Q C -1.513 174.637 176.000 0.249 0.000 1.078 3 Q CA -0.588 55.327 55.803 0.187 0.000 0.806 3 Q CB 3.328 32.143 28.738 0.128 0.000 1.332 3 Q HN 0.698 nan 8.270 nan 0.000 0.435 4 L N 1.374 122.718 121.223 0.202 0.000 2.376 4 L HA 0.632 4.959 4.340 -0.021 0.000 0.275 4 L C -0.727 176.228 176.870 0.140 0.000 0.987 4 L CA -0.877 54.082 54.840 0.198 0.000 0.828 4 L CB 2.132 44.276 42.059 0.141 0.000 1.249 4 L HN 0.219 nan 8.230 nan 0.000 0.409 5 V N 2.332 122.322 119.914 0.127 0.000 2.409 5 V HA 0.322 4.429 4.120 -0.021 0.000 0.290 5 V C -0.421 175.746 176.094 0.122 0.000 1.017 5 V CA -0.709 61.656 62.300 0.109 0.000 0.841 5 V CB 1.730 33.603 31.823 0.084 0.000 1.003 5 V HN 0.658 nan 8.190 nan 0.000 0.426 6 E N 2.776 123.061 120.200 0.142 0.000 2.331 6 E HA 0.685 5.022 4.350 -0.021 0.000 0.272 6 E C 0.022 176.732 176.600 0.183 0.000 1.036 6 E CA -0.128 56.413 56.400 0.234 0.000 0.864 6 E CB 1.422 31.298 29.700 0.293 0.000 1.035 6 E HN 0.827 nan 8.360 nan 0.000 0.408 7 S N 0.425 116.241 115.700 0.192 0.000 2.607 7 S HA 0.940 5.397 4.470 -0.021 0.000 0.273 7 S C -0.143 174.483 174.600 0.043 0.000 1.148 7 S CA -0.404 57.849 58.200 0.088 0.000 0.833 7 S CB 2.068 65.302 63.200 0.057 0.000 1.130 7 S HN 0.843 nan 8.310 nan 0.000 0.470 8 G N 0.444 109.235 108.800 -0.015 0.000 2.337 8 G HA2 0.474 4.422 3.960 -0.021 0.000 0.298 8 G HA3 0.474 4.422 3.960 -0.021 0.000 0.298 8 G C -3.461 171.391 174.900 -0.081 0.000 1.335 8 G CA -0.595 44.464 45.100 -0.068 0.000 0.875 8 G HN 0.775 nan 8.290 nan 0.000 0.579 9 P HA 0.460 nan 4.420 nan 0.000 0.271 9 P C 0.711 177.950 177.300 -0.103 0.000 1.216 9 P CA 0.518 63.560 63.100 -0.096 0.000 0.776 9 P CB 1.528 33.171 31.700 -0.095 0.000 0.881 10 A N 2.586 125.344 122.820 -0.103 0.000 2.123 10 A HA 0.106 4.413 4.320 -0.021 0.000 0.214 10 A C 0.702 178.220 177.584 -0.110 0.000 1.152 10 A CA 0.784 52.753 52.037 -0.112 0.000 0.728 10 A CB -0.360 18.552 19.000 -0.146 0.000 0.814 10 A HN 0.509 nan 8.150 nan 0.000 0.464 11 L N -0.434 120.735 121.223 -0.090 0.000 2.464 11 L HA 0.638 4.965 4.340 -0.021 0.000 0.266 11 L C -1.356 175.496 176.870 -0.030 0.000 0.965 11 L CA -0.559 54.248 54.840 -0.055 0.000 0.833 11 L CB 2.306 44.340 42.059 -0.042 0.000 1.296 11 L HN -0.087 nan 8.230 nan 0.000 0.405 12 V N 4.018 123.925 119.914 -0.011 0.000 2.789 12 V HA 0.533 4.641 4.120 -0.021 0.000 0.311 12 V C -0.270 175.835 176.094 0.018 0.000 1.073 12 V CA -1.001 61.290 62.300 -0.015 0.000 0.921 12 V CB 2.167 33.961 31.823 -0.049 0.000 1.009 12 V HN 0.666 nan 8.190 nan 0.000 0.426 13 K N 3.441 123.850 120.400 0.015 0.000 2.185 13 K HA 0.419 4.727 4.320 -0.021 0.000 0.271 13 K C -2.582 174.028 176.600 0.017 0.000 1.013 13 K CA -1.573 54.730 56.287 0.027 0.000 0.943 13 K CB 0.963 33.475 32.500 0.022 0.000 0.998 13 K HN 0.363 nan 8.250 nan 0.000 0.468 14 P HA -0.124 nan 4.420 nan 0.000 0.266 14 P C 0.226 177.529 177.300 0.005 0.000 1.193 14 P CA 0.849 63.959 63.100 0.017 0.000 0.770 14 P CB 0.481 32.194 31.700 0.021 0.000 0.836 15 T N -1.609 112.944 114.554 -0.000 0.000 7.776 15 T HA -0.259 4.078 4.350 -0.021 0.000 0.302 15 T C 0.333 175.023 174.700 -0.016 0.000 2.093 15 T CA 1.055 63.151 62.100 -0.008 0.000 3.360 15 T CB -2.151 66.713 68.868 -0.005 0.000 1.793 15 T HN 0.532 nan 8.240 nan 0.000 1.076 16 Q N 1.163 120.952 119.800 -0.018 0.000 2.318 16 Q HA 0.560 4.887 4.340 -0.021 0.000 0.222 16 Q C -0.017 175.957 176.000 -0.044 0.000 1.003 16 Q CA -0.039 55.747 55.803 -0.029 0.000 0.936 16 Q CB 0.808 29.529 28.738 -0.027 0.000 1.204 16 Q HN 0.465 nan 8.270 nan 0.000 0.524 17 T N 1.423 115.944 114.554 -0.055 0.000 2.875 17 T HA 0.408 4.745 4.350 -0.021 0.000 0.284 17 T C -0.865 173.773 174.700 -0.102 0.000 0.995 17 T CA -0.574 61.481 62.100 -0.076 0.000 1.060 17 T CB 0.608 69.433 68.868 -0.071 0.000 0.967 17 T HN 0.264 nan 8.240 nan 0.000 0.476 18 L N 3.282 124.420 121.223 -0.141 0.000 2.295 18 L HA 0.621 4.948 4.340 -0.021 0.000 0.285 18 L C -0.368 176.367 176.870 -0.225 0.000 1.035 18 L CA 0.147 54.867 54.840 -0.201 0.000 0.806 18 L CB 1.435 43.325 42.059 -0.282 0.000 1.214 18 L HN 0.572 nan 8.230 nan 0.000 0.426 19 T N 6.496 120.922 114.554 -0.213 0.000 2.815 19 T HA 0.586 4.923 4.350 -0.021 0.000 0.289 19 T C -0.405 174.145 174.700 -0.250 0.000 1.000 19 T CA -0.305 61.667 62.100 -0.213 0.000 0.958 19 T CB 0.714 69.503 68.868 -0.132 0.000 0.944 19 T HN 0.457 nan 8.240 nan 0.000 0.442 20 L N 2.518 123.522 121.223 -0.364 0.000 2.334 20 L HA 0.709 5.036 4.340 -0.021 0.000 0.273 20 L C 0.129 176.912 176.870 -0.144 0.000 1.013 20 L CA -0.857 53.767 54.840 -0.361 0.000 0.816 20 L CB 2.142 43.708 42.059 -0.822 0.000 1.278 20 L HN 0.537 nan 8.230 nan 0.000 0.431 21 T N 0.341 114.969 114.554 0.123 0.000 2.861 21 T HA 0.261 4.599 4.350 -0.021 0.000 0.287 21 T C -1.093 173.891 174.700 0.473 0.000 1.003 21 T CA -0.361 61.908 62.100 0.282 0.000 0.977 21 T CB 1.691 70.640 68.868 0.134 0.000 0.996 21 T HN 0.600 nan 8.240 nan 0.000 0.448 22 c N 3.508 122.407 118.600 0.498 0.000 2.281 22 c HA 0.685 5.243 4.570 -0.021 0.000 0.323 22 c C 0.169 174.396 174.090 0.228 0.000 1.270 22 c CA -0.374 56.128 56.329 0.287 0.000 1.559 22 c CB -0.914 41.631 42.510 0.058 0.000 2.239 22 c HN 0.885 nan 8.230 nan 0.000 0.488 23 S N 5.969 121.752 115.700 0.138 0.000 2.429 23 S HA 0.698 5.156 4.470 -0.021 0.000 0.302 23 S C -0.583 174.043 174.600 0.043 0.000 1.115 23 S CA -0.379 57.824 58.200 0.005 0.000 1.095 23 S CB 0.386 63.572 63.200 -0.023 0.000 0.987 23 S HN 0.694 nan 8.310 nan 0.000 0.474 24 F N 0.531 120.451 119.950 -0.050 0.000 2.556 24 F HA 0.929 5.443 4.527 -0.021 0.000 0.327 24 F C 0.050 175.756 175.800 -0.156 0.000 1.059 24 F CA -1.009 56.944 58.000 -0.077 0.000 0.953 24 F CB 1.194 40.119 39.000 -0.124 0.000 1.227 24 F HN 0.485 nan 8.300 nan 0.000 0.478 25 S N -0.886 114.875 115.700 0.102 0.000 2.651 25 S HA 0.743 5.200 4.470 -0.021 0.000 0.279 25 S C 0.109 174.801 174.600 0.154 0.000 1.148 25 S CA -0.521 57.689 58.200 0.018 0.000 0.837 25 S CB 1.075 64.276 63.200 0.002 0.000 1.138 25 S HN 2.276 nan 8.310 nan 0.000 0.478 26 G N -0.081 108.789 108.800 0.117 0.000 2.176 26 G HA2 -0.083 3.864 3.960 -0.021 0.000 0.253 26 G HA3 -0.083 3.864 3.960 -0.021 0.000 0.253 26 G C -0.170 174.916 174.900 0.310 0.000 0.979 26 G CA 0.559 45.777 45.100 0.196 0.000 0.641 26 G HN 2.015 nan 8.290 nan 0.000 0.530 27 F N -1.290 118.741 119.950 0.136 0.000 2.773 27 F HA 0.811 5.325 4.527 -0.020 0.000 0.314 27 F C -0.659 175.252 175.800 0.186 0.000 1.160 27 F CA -0.820 57.240 58.000 0.099 0.000 0.920 27 F CB 1.127 40.141 39.000 0.025 0.000 1.323 27 F HN 0.445 nan 8.300 nan 0.000 0.457 28 S N 1.469 117.270 115.700 0.167 0.000 2.482 28 S HA 0.495 4.952 4.470 -0.021 0.000 0.303 28 S C -0.028 174.676 174.600 0.172 0.000 1.091 28 S CA -0.584 57.683 58.200 0.111 0.000 1.057 28 S CB 1.531 64.797 63.200 0.111 0.000 1.031 28 S HN 0.874 nan 8.310 nan 0.000 0.485 29 L N 5.186 126.483 121.223 0.124 0.000 2.478 29 L HA 0.153 4.480 4.340 -0.021 0.000 0.223 29 L C 2.157 179.158 176.870 0.218 0.000 1.140 29 L CA 1.860 56.778 54.840 0.130 0.000 0.842 29 L CB -0.822 41.274 42.059 0.062 0.000 0.953 29 L HN 0.850 nan 8.230 nan 0.000 0.452 30 S N -3.182 112.637 115.700 0.198 0.000 2.562 30 S HA 0.043 4.501 4.470 -0.021 0.000 0.221 30 S C 0.977 175.696 174.600 0.199 0.000 0.975 30 S CA -0.079 58.253 58.200 0.220 0.000 0.918 30 S CB -0.956 62.338 63.200 0.157 0.000 0.772 30 S HN 0.375 nan 8.310 nan 0.000 0.531 31 T N 3.340 117.964 114.554 0.117 0.000 2.901 31 T HA 0.241 4.578 4.350 -0.021 0.000 0.301 31 T C 0.185 174.720 174.700 -0.275 0.000 1.012 31 T CA 0.008 62.095 62.100 -0.023 0.000 1.135 31 T CB 1.011 69.877 68.868 -0.003 0.000 0.936 31 T HN 0.391 nan 8.240 nan 0.000 0.539 32 S N 2.263 117.665 115.700 -0.497 0.000 2.563 32 S HA 0.331 4.788 4.470 -0.021 0.000 0.294 32 S C 1.558 175.468 174.600 -1.150 0.000 1.279 32 S CA 0.742 58.237 58.200 -1.175 0.000 1.069 32 S CB -0.553 62.268 63.200 -0.632 0.000 0.828 32 S HN 1.216 nan 8.310 nan 0.000 0.497 33 G N 4.080 111.698 108.800 -1.970 0.000 2.176 33 G HA2 -0.192 3.756 3.960 -0.021 0.000 0.253 33 G HA3 -0.192 3.756 3.960 -0.021 0.000 0.253 33 G C 0.144 174.815 174.900 -0.382 0.000 0.979 33 G CA 0.345 44.850 45.100 -0.991 0.000 0.641 33 G HN 0.602 nan 8.290 nan 0.000 0.530 34 M N 0.494 119.965 119.600 -0.215 0.000 2.359 34 M HA 0.755 5.222 4.480 -0.021 0.000 0.322 34 M C 0.358 176.774 176.300 0.193 0.000 1.166 34 M CA -0.046 55.250 55.300 -0.007 0.000 1.067 34 M CB 1.401 34.029 32.600 0.047 0.000 1.523 34 M HN 0.183 nan 8.290 nan 0.000 0.467 35 S N 0.068 115.763 115.700 -0.008 0.000 2.597 35 S HA 0.447 4.904 4.470 -0.021 0.000 0.274 35 S C -2.169 172.316 174.600 -0.191 0.000 1.132 35 S CA -0.905 57.346 58.200 0.085 0.000 0.835 35 S CB 1.046 64.513 63.200 0.445 0.000 1.092 35 S HN 0.655 nan 8.310 nan 0.000 0.457 36 W N 1.761 123.014 121.300 -0.079 0.000 2.520 36 W HA 0.783 5.430 4.660 -0.022 0.000 0.323 36 W C -0.479 175.948 176.519 -0.154 0.000 1.062 36 W CA -0.355 56.950 57.345 -0.068 0.000 1.215 36 W CB 0.890 30.334 29.460 -0.027 0.000 1.340 36 W HN 0.385 nan 8.180 nan 0.000 0.516 37 I N 3.834 124.515 120.570 0.185 0.000 2.619 37 I HA 0.491 4.648 4.170 -0.021 0.000 0.292 37 I C -0.217 176.031 176.117 0.218 0.000 1.100 37 I CA -1.335 60.045 61.300 0.133 0.000 1.043 37 I CB 2.036 40.057 38.000 0.036 0.000 1.239 37 I HN 0.428 nan 8.210 nan 0.000 0.420 38 R N 4.122 124.653 120.500 0.052 0.000 2.892 38 R HA 0.755 5.083 4.340 -0.021 0.000 0.265 38 R C -1.159 175.121 176.300 -0.033 0.000 1.025 38 R CA -0.939 55.047 56.100 -0.191 0.000 0.982 38 R CB 2.039 31.891 30.300 -0.747 0.000 1.185 38 R HN 0.609 nan 8.270 nan 0.000 0.484 39 Q N 1.384 121.138 119.800 -0.076 0.000 2.483 39 Q HA 0.366 4.693 4.340 -0.021 0.000 0.245 39 Q C -2.650 173.339 176.000 -0.019 0.000 0.902 39 Q CA -2.116 53.704 55.803 0.029 0.000 0.767 39 Q CB 2.474 31.323 28.738 0.184 0.000 1.341 39 Q HN 0.456 nan 8.270 nan 0.000 0.453 40 P HA 0.123 nan 4.420 nan 0.000 0.269 40 P C -2.581 174.738 177.300 0.032 0.000 1.215 40 P CA -1.008 62.096 63.100 0.007 0.000 0.780 40 P CB -0.019 31.693 31.700 0.020 0.000 0.898 41 P HA 0.023 nan 4.420 nan 0.000 0.260 41 P C 0.990 178.321 177.300 0.051 0.000 1.185 41 P CA 1.363 64.496 63.100 0.055 0.000 0.763 41 P CB -0.200 31.543 31.700 0.072 0.000 0.776 42 G N 1.986 110.815 108.800 0.048 0.000 2.168 42 G HA2 -0.273 3.674 3.960 -0.021 0.000 0.263 42 G HA3 -0.273 3.674 3.960 -0.021 0.000 0.263 42 G C 0.221 175.142 174.900 0.034 0.000 0.977 42 G CA 0.234 45.358 45.100 0.041 0.000 0.659 42 G HN 0.537 nan 8.290 nan 0.000 0.533 43 K N -0.410 120.011 120.400 0.035 0.000 2.307 43 K HA 0.827 5.135 4.320 -0.021 0.000 0.239 43 K C 0.545 177.163 176.600 0.031 0.000 1.083 43 K CA -0.394 55.912 56.287 0.031 0.000 0.913 43 K CB 1.306 33.825 32.500 0.032 0.000 1.322 43 K HN 0.442 nan 8.250 nan 0.000 0.514 44 A N 0.793 123.631 122.820 0.031 0.000 2.287 44 A HA 0.420 4.728 4.320 -0.021 0.000 0.273 44 A C -0.160 177.452 177.584 0.048 0.000 1.091 44 A CA -0.535 51.522 52.037 0.033 0.000 0.817 44 A CB -0.060 18.960 19.000 0.033 0.000 1.069 44 A HN 0.538 nan 8.150 nan 0.000 0.492 45 L N 0.625 121.881 121.223 0.054 0.000 2.426 45 L HA 0.314 4.641 4.340 -0.021 0.000 0.271 45 L C 0.629 177.560 176.870 0.102 0.000 1.169 45 L CA 0.298 55.194 54.840 0.094 0.000 0.836 45 L CB 0.396 42.517 42.059 0.104 0.000 1.112 45 L HN 0.826 nan 8.230 nan 0.000 0.465 46 E N 2.392 122.660 120.200 0.114 0.000 2.244 46 E HA 0.135 4.472 4.350 -0.021 0.000 0.260 46 E C -1.527 175.178 176.600 0.175 0.000 0.884 46 E CA -0.771 55.708 56.400 0.130 0.000 0.777 46 E CB 1.124 30.873 29.700 0.081 0.000 1.197 46 E HN 0.486 nan 8.360 nan 0.000 0.416 47 W N 6.378 127.687 121.300 0.015 0.000 2.216 47 W HA 0.211 4.856 4.660 -0.024 0.000 0.326 47 W C -0.406 176.166 176.519 0.087 0.000 1.319 47 W CA -0.032 57.319 57.345 0.010 0.000 1.213 47 W CB 0.620 30.072 29.460 -0.014 0.000 1.171 47 W HN 0.666 nan 8.180 nan 0.000 0.557 48 L N 4.252 125.064 121.223 -0.686 0.000 2.519 48 L HA 0.553 4.880 4.340 -0.021 0.000 0.194 48 L C 0.799 177.057 176.870 -1.020 0.000 1.072 48 L CA 0.288 54.788 54.840 -0.567 0.000 0.845 48 L CB -0.565 41.391 42.059 -0.171 0.000 1.138 48 L HN 0.523 nan 8.230 nan 0.000 0.487 49 A N -0.074 122.000 122.820 -1.243 0.000 2.586 49 A HA 0.690 4.997 4.320 -0.021 0.000 0.291 49 A C -2.073 175.340 177.584 -0.285 0.000 1.062 49 A CA -0.335 51.212 52.037 -0.816 0.000 0.666 49 A CB 1.667 20.478 19.000 -0.314 0.000 1.281 49 A HN 0.032 nan 8.150 nan 0.000 0.421 50 L N 0.937 122.202 121.223 0.070 0.000 2.445 50 L HA 0.895 5.222 4.340 -0.021 0.000 0.262 50 L C -1.707 175.249 176.870 0.143 0.000 0.974 50 L CA -0.760 54.257 54.840 0.295 0.000 0.822 50 L CB 1.750 44.166 42.059 0.596 0.000 1.339 50 L HN 0.882 nan 8.230 nan 0.000 0.409 51 I N 3.179 123.824 120.570 0.125 0.000 2.545 51 I HA 0.446 4.603 4.170 -0.021 0.000 0.292 51 I C -1.269 174.906 176.117 0.097 0.000 1.040 51 I CA -0.314 61.031 61.300 0.075 0.000 1.068 51 I CB 1.744 39.780 38.000 0.059 0.000 1.251 51 I HN 0.827 nan 8.210 nan 0.000 0.424 52 D N 4.162 124.597 120.400 0.059 0.000 2.569 52 D HA 0.154 4.782 4.640 -0.021 0.000 0.266 52 D C 0.603 176.941 176.300 0.064 0.000 1.164 52 D CA -0.604 53.447 54.000 0.086 0.000 1.071 52 D CB 0.286 41.081 40.800 -0.008 0.000 1.183 52 D HN 0.699 nan 8.370 nan 0.000 0.613 53 W N -0.467 120.853 121.300 0.033 0.000 2.468 53 W HA 0.084 4.731 4.660 -0.022 0.000 0.262 53 W C 0.246 176.786 176.519 0.036 0.000 1.241 53 W CA 0.623 57.989 57.345 0.035 0.000 1.232 53 W CB -0.295 29.183 29.460 0.029 0.000 1.124 53 W HN 0.066 nan 8.180 nan 0.000 0.597 54 D N 0.740 120.716 120.400 -0.707 0.000 2.342 54 D HA -0.042 4.585 4.640 -0.021 0.000 0.221 54 D C 0.283 176.424 176.300 -0.265 0.000 1.101 54 D CA 0.792 54.469 54.000 -0.538 0.000 0.837 54 D CB -0.333 40.006 40.800 -0.768 0.000 0.938 54 D HN 0.076 nan 8.370 nan 0.000 0.508 55 D N 0.617 120.914 120.400 -0.172 0.000 3.028 55 D HA -0.141 4.486 4.640 -0.021 0.000 0.207 55 D C -0.417 175.807 176.300 -0.128 0.000 1.100 55 D CA 0.832 54.775 54.000 -0.096 0.000 0.995 55 D CB -0.697 40.067 40.800 -0.060 0.000 1.108 55 D HN 0.292 nan 8.370 nan 0.000 0.421 56 D N 0.616 120.900 120.400 -0.194 0.000 2.414 56 D HA 0.235 4.863 4.640 -0.021 0.000 0.242 56 D C 0.945 177.108 176.300 -0.228 0.000 1.129 56 D CA 0.679 54.541 54.000 -0.229 0.000 0.885 56 D CB 0.827 41.481 40.800 -0.244 0.000 1.198 56 D HN 0.235 nan 8.370 nan 0.000 0.437 57 T N -0.696 113.644 114.554 -0.357 0.000 2.887 57 T HA 0.658 4.996 4.350 -0.021 0.000 0.288 57 T C -0.780 173.541 174.700 -0.631 0.000 1.021 57 T CA -0.798 61.087 62.100 -0.359 0.000 1.000 57 T CB 0.981 69.680 68.868 -0.282 0.000 1.034 57 T HN 0.213 nan 8.240 nan 0.000 0.467 58 Y N 0.015 120.194 120.300 -0.201 0.000 2.512 58 Y HA 0.673 5.211 4.550 -0.021 0.000 0.348 58 Y C -1.002 174.797 175.900 -0.168 0.000 0.990 58 Y CA -1.158 56.946 58.100 0.007 0.000 1.033 58 Y CB 2.098 40.710 38.460 0.254 0.000 1.259 58 Y HN 0.710 nan 8.280 nan 0.000 0.461 59 Y N -0.522 120.030 120.300 0.421 0.000 2.553 59 Y HA 0.388 4.925 4.550 -0.021 0.000 0.347 59 Y C 0.058 176.122 175.900 0.274 0.000 1.019 59 Y CA -1.380 56.796 58.100 0.127 0.000 1.032 59 Y CB 2.163 40.656 38.460 0.055 0.000 1.284 59 Y HN 0.536 nan 8.280 nan 0.000 0.466 60 S N 0.850 116.680 115.700 0.217 0.000 2.575 60 S HA -0.043 4.414 4.470 -0.021 0.000 0.295 60 S C 1.236 176.006 174.600 0.283 0.000 1.267 60 S CA 0.318 58.719 58.200 0.335 0.000 1.074 60 S CB 0.233 63.524 63.200 0.152 0.000 0.829 60 S HN 0.849 nan 8.310 nan 0.000 0.497 61 S N 3.583 119.450 115.700 0.278 0.000 2.423 61 S HA -0.110 4.347 4.470 -0.021 0.000 0.231 61 S C 1.797 176.473 174.600 0.127 0.000 1.014 61 S CA 1.035 59.349 58.200 0.190 0.000 0.965 61 S CB -0.688 62.611 63.200 0.165 0.000 0.785 61 S HN 0.959 nan 8.310 nan 0.000 0.495 62 S N 1.163 116.937 115.700 0.124 0.000 2.478 62 S HA 0.303 4.761 4.470 -0.021 0.000 0.222 62 S C 1.399 176.037 174.600 0.062 0.000 1.008 62 S CA 0.048 58.299 58.200 0.084 0.000 0.928 62 S CB -0.456 62.794 63.200 0.084 0.000 0.781 62 S HN 0.509 nan 8.310 nan 0.000 0.518 63 L N 0.401 121.664 121.223 0.067 0.000 2.808 63 L HA 0.417 4.744 4.340 -0.021 0.000 0.246 63 L C 1.940 178.808 176.870 -0.003 0.000 1.153 63 L CA -0.132 54.727 54.840 0.033 0.000 0.956 63 L CB 0.155 42.237 42.059 0.037 0.000 1.270 63 L HN 0.149 nan 8.230 nan 0.000 0.528 64 K N 1.266 121.669 120.400 0.005 0.000 2.074 64 K HA -0.219 4.088 4.320 -0.021 0.000 0.209 64 K C 2.017 178.504 176.600 -0.189 0.000 1.048 64 K CA 2.382 58.615 56.287 -0.089 0.000 0.926 64 K CB -0.342 32.145 32.500 -0.022 0.000 0.713 64 K HN 0.347 nan 8.250 nan 0.000 0.444 65 T N -2.138 112.353 114.554 -0.106 0.000 3.051 65 T HA -0.044 4.293 4.350 -0.021 0.000 0.269 65 T C 1.601 176.232 174.700 -0.115 0.000 1.127 65 T CA 0.852 62.886 62.100 -0.109 0.000 1.107 65 T CB -0.228 68.604 68.868 -0.061 0.000 0.898 65 T HN 0.294 nan 8.240 nan 0.000 0.517 66 R N -0.152 120.285 120.500 -0.105 0.000 2.334 66 R HA 0.455 4.782 4.340 -0.021 0.000 0.212 66 R C -0.023 176.210 176.300 -0.112 0.000 0.897 66 R CA -0.047 56.000 56.100 -0.088 0.000 1.056 66 R CB 0.260 30.529 30.300 -0.051 0.000 1.046 66 R HN 0.367 nan 8.270 nan 0.000 0.513 67 L N 0.050 121.169 121.223 -0.173 0.000 2.342 67 L HA 0.505 4.833 4.340 -0.021 0.000 0.271 67 L C -0.389 176.359 176.870 -0.203 0.000 1.008 67 L CA -0.664 54.092 54.840 -0.139 0.000 0.818 67 L CB 2.424 44.466 42.059 -0.028 0.000 1.296 67 L HN -0.151 nan 8.230 nan 0.000 0.427 68 T N 2.636 117.191 114.554 0.001 0.000 2.952 68 T HA 0.572 4.910 4.350 -0.021 0.000 0.305 68 T C -1.064 173.760 174.700 0.207 0.000 1.064 68 T CA -0.358 61.814 62.100 0.121 0.000 1.008 68 T CB 2.168 71.046 68.868 0.017 0.000 1.078 68 T HN 0.418 nan 8.240 nan 0.000 0.459 69 I N 2.789 123.531 120.570 0.286 0.000 2.545 69 I HA 0.748 4.905 4.170 -0.021 0.000 0.292 69 I C -0.696 175.496 176.117 0.125 0.000 1.040 69 I CA -0.250 61.143 61.300 0.156 0.000 1.068 69 I CB 1.495 39.554 38.000 0.099 0.000 1.251 69 I HN 0.851 nan 8.210 nan 0.000 0.424 70 S N 6.025 121.797 115.700 0.121 0.000 2.638 70 S HA 0.684 5.141 4.470 -0.021 0.000 0.274 70 S C -1.356 173.318 174.600 0.124 0.000 1.157 70 S CA -0.937 57.323 58.200 0.099 0.000 0.826 70 S CB 2.126 65.370 63.200 0.074 0.000 1.139 70 S HN 0.743 nan 8.310 nan 0.000 0.474 71 K N -0.024 120.441 120.400 0.109 0.000 2.435 71 K HA 0.639 4.946 4.320 -0.021 0.000 0.251 71 K C -2.017 174.645 176.600 0.102 0.000 0.954 71 K CA -0.710 55.659 56.287 0.138 0.000 0.820 71 K CB 2.037 34.634 32.500 0.162 0.000 1.292 71 K HN 0.490 nan 8.250 nan 0.000 0.436 72 D N 1.878 122.339 120.400 0.101 0.000 2.461 72 D HA 0.182 4.810 4.640 -0.021 0.000 0.240 72 D C 0.160 176.488 176.300 0.046 0.000 1.094 72 D CA -0.403 53.630 54.000 0.055 0.000 0.868 72 D CB 1.789 42.606 40.800 0.028 0.000 1.062 72 D HN 0.613 nan 8.370 nan 0.000 0.530 73 T N 1.243 115.830 114.554 0.056 0.000 2.720 73 T HA -0.140 4.198 4.350 -0.021 0.000 0.268 73 T C 1.863 176.560 174.700 -0.005 0.000 1.037 73 T CA 1.441 63.572 62.100 0.052 0.000 1.144 73 T CB 0.120 69.022 68.868 0.057 0.000 0.864 73 T HN 0.324 nan 8.240 nan 0.000 0.444 74 S N 1.073 116.766 115.700 -0.011 0.000 2.383 74 S HA -0.064 4.393 4.470 -0.021 0.000 0.229 74 S C 1.821 176.380 174.600 -0.068 0.000 1.030 74 S CA 1.074 59.255 58.200 -0.031 0.000 1.002 74 S CB -0.144 63.044 63.200 -0.020 0.000 0.829 74 S HN 0.539 nan 8.310 nan 0.000 0.467 75 K N 0.740 121.091 120.400 -0.082 0.000 2.374 75 K HA 0.286 4.593 4.320 -0.021 0.000 0.196 75 K C 0.080 176.532 176.600 -0.247 0.000 1.023 75 K CA 0.032 56.245 56.287 -0.123 0.000 1.103 75 K CB 0.361 32.812 32.500 -0.081 0.000 0.848 75 K HN 0.059 nan 8.250 nan 0.000 0.528 76 S N 2.041 117.547 115.700 -0.324 0.000 3.550 76 S HA -0.177 4.281 4.470 -0.021 0.000 0.372 76 S C -0.616 173.450 174.600 -0.890 0.000 0.966 76 S CA 0.785 58.492 58.200 -0.822 0.000 1.229 76 S CB -1.021 61.569 63.200 -1.016 0.000 0.917 76 S HN 0.420 nan 8.310 nan 0.000 0.496 77 Q N -0.520 119.134 119.800 -0.244 0.000 2.397 77 Q HA 0.708 5.035 4.340 -0.021 0.000 0.275 77 Q C -0.788 175.363 176.000 0.252 0.000 1.090 77 Q CA -0.874 54.939 55.803 0.017 0.000 0.809 77 Q CB 2.417 31.161 28.738 0.011 0.000 1.362 77 Q HN 0.218 nan 8.270 nan 0.000 0.431 78 V N 1.950 122.069 119.914 0.342 0.000 2.540 78 V HA 0.497 4.604 4.120 -0.021 0.000 0.302 78 V C -0.679 175.661 176.094 0.410 0.000 1.035 78 V CA -0.695 61.815 62.300 0.349 0.000 0.873 78 V CB 1.950 33.975 31.823 0.337 0.000 0.992 78 V HN 0.511 nan 8.190 nan 0.000 0.428 79 V N 5.711 125.805 119.914 0.300 0.000 2.495 79 V HA 0.543 4.650 4.120 -0.021 0.000 0.298 79 V C -0.570 175.566 176.094 0.070 0.000 1.031 79 V CA -0.637 61.771 62.300 0.180 0.000 0.871 79 V CB 1.834 33.703 31.823 0.078 0.000 0.988 79 V HN 0.671 nan 8.190 nan 0.000 0.432 80 L N 4.511 125.604 121.223 -0.217 0.000 2.329 80 L HA 0.804 5.131 4.340 -0.021 0.000 0.279 80 L C 0.013 176.690 176.870 -0.321 0.000 1.014 80 L CA 0.591 55.193 54.840 -0.397 0.000 0.814 80 L CB 2.181 43.595 42.059 -1.075 0.000 1.257 80 L HN 0.746 nan 8.230 nan 0.000 0.424 81 T N 5.661 120.100 114.554 -0.192 0.000 2.887 81 T HA 0.845 5.182 4.350 -0.021 0.000 0.288 81 T C -0.831 173.779 174.700 -0.151 0.000 1.021 81 T CA -0.617 61.384 62.100 -0.166 0.000 1.000 81 T CB 1.463 70.270 68.868 -0.101 0.000 1.034 81 T HN 0.470 nan 8.240 nan 0.000 0.467 82 M N 2.441 122.030 119.600 -0.019 0.000 2.484 82 M HA 0.367 4.835 4.480 -0.021 0.000 0.292 82 M C -1.683 174.623 176.300 0.011 0.000 1.123 82 M CA -0.653 54.644 55.300 -0.006 0.000 0.910 82 M CB 2.283 34.870 32.600 -0.022 0.000 1.782 82 M HN 0.705 nan 8.290 nan 0.000 0.512 83 D N 2.185 122.601 120.400 0.027 0.000 2.547 83 D HA 0.526 5.153 4.640 -0.021 0.000 0.231 83 D C -2.182 174.147 176.300 0.049 0.000 1.099 83 D CA -1.531 52.489 54.000 0.033 0.000 0.901 83 D CB 3.529 44.347 40.800 0.030 0.000 1.478 83 D HN 0.125 nan 8.370 nan 0.000 0.471 84 P HA -0.134 nan 4.420 nan 0.000 0.218 84 P C 1.496 178.837 177.300 0.068 0.000 1.146 84 P CA 1.059 64.198 63.100 0.066 0.000 0.813 84 P CB 0.077 31.813 31.700 0.059 0.000 0.778 85 V N -3.498 116.450 119.914 0.057 0.000 3.078 85 V HA -0.111 3.996 4.120 -0.021 0.000 0.265 85 V C 1.263 177.398 176.094 0.068 0.000 1.122 85 V CA 1.799 64.133 62.300 0.057 0.000 1.141 85 V CB -1.221 30.630 31.823 0.046 0.000 0.735 85 V HN 0.037 nan 8.190 nan 0.000 0.498 86 D N 0.314 120.765 120.400 0.085 0.000 2.340 86 D HA 0.066 4.693 4.640 -0.021 0.000 0.220 86 D C 0.741 177.149 176.300 0.179 0.000 1.039 86 D CA 0.440 54.516 54.000 0.128 0.000 0.866 86 D CB 0.127 41.003 40.800 0.127 0.000 0.913 86 D HN 0.461 nan 8.370 nan 0.000 0.523 87 T N 1.538 116.172 114.554 0.133 0.000 2.829 87 T HA 0.394 4.731 4.350 -0.021 0.000 0.293 87 T C 0.208 174.982 174.700 0.123 0.000 0.970 87 T CA 0.096 62.282 62.100 0.142 0.000 1.168 87 T CB 0.828 69.766 68.868 0.116 0.000 0.911 87 T HN 0.145 nan 8.240 nan 0.000 0.535 88 A N 3.248 126.163 122.820 0.159 0.000 2.544 88 A HA 0.614 4.922 4.320 -0.021 0.000 0.291 88 A C -0.295 177.312 177.584 0.039 0.000 1.055 88 A CA -1.012 51.033 52.037 0.014 0.000 0.651 88 A CB 0.864 19.727 19.000 -0.229 0.000 1.296 88 A HN 0.552 nan 8.150 nan 0.000 0.431 89 T N 1.481 115.984 114.554 -0.085 0.000 2.780 89 T HA 0.515 4.852 4.350 -0.021 0.000 0.294 89 T C -1.076 173.459 174.700 -0.276 0.000 0.949 89 T CA 0.780 62.794 62.100 -0.144 0.000 1.074 89 T CB -0.204 68.502 68.868 -0.269 0.000 0.910 89 T HN 0.323 nan 8.240 nan 0.000 0.501 90 Y N 2.349 122.569 120.300 -0.134 0.000 2.331 90 Y HA 0.423 4.962 4.550 -0.019 0.000 0.338 90 Y C -0.229 175.737 175.900 0.110 0.000 0.976 90 Y CA -0.926 57.224 58.100 0.082 0.000 1.137 90 Y CB 0.827 39.373 38.460 0.142 0.000 1.172 90 Y HN 0.605 nan 8.280 nan 0.000 0.478 91 Y N 2.110 122.643 120.300 0.389 0.000 2.420 91 Y HA 0.491 5.028 4.550 -0.021 0.000 0.334 91 Y C 0.302 176.145 175.900 -0.095 0.000 1.094 91 Y CA -1.169 57.063 58.100 0.221 0.000 1.126 91 Y CB 1.186 39.835 38.460 0.314 0.000 1.217 91 Y HN 0.646 nan 8.280 nan 0.000 0.462 92 c N 0.895 119.338 118.600 -0.263 0.000 2.358 92 c HA 0.992 5.549 4.570 -0.021 0.000 0.342 92 c C -0.084 173.777 174.090 -0.382 0.000 1.234 92 c CA -0.764 55.155 56.329 -0.683 0.000 1.969 92 c CB -0.000 41.837 42.510 -1.121 0.000 2.346 92 c HN 0.962 nan 8.230 nan 0.000 0.525 93 A N 3.197 125.734 122.820 -0.472 0.000 2.449 93 A HA 0.832 5.140 4.320 -0.021 0.000 0.302 93 A C -0.575 176.833 177.584 -0.292 0.000 1.048 93 A CA -0.659 51.063 52.037 -0.524 0.000 0.708 93 A CB 1.153 19.462 19.000 -1.152 0.000 1.274 93 A HN 1.054 nan 8.150 nan 0.000 0.410 94 R N 0.766 121.104 120.500 -0.270 0.000 2.486 94 R HA 0.665 4.992 4.340 -0.021 0.000 0.286 94 R C -0.957 175.192 176.300 -0.252 0.000 0.999 94 R CA -0.034 55.894 56.100 -0.286 0.000 0.993 94 R CB 1.189 31.198 30.300 -0.484 0.000 1.084 94 R HN 0.676 nan 8.270 nan 0.000 0.487 95 T N 4.129 118.531 114.554 -0.254 0.000 2.856 95 T HA 0.456 4.794 4.350 -0.021 0.000 0.283 95 T C -1.400 173.152 174.700 -0.247 0.000 1.008 95 T CA -0.575 61.357 62.100 -0.280 0.000 0.997 95 T CB 1.326 69.998 68.868 -0.327 0.000 0.992 95 T HN 0.433 nan 8.240 nan 0.000 0.454 96 L N 3.127 124.210 121.223 -0.233 0.000 2.438 96 L HA 0.628 4.955 4.340 -0.021 0.000 0.270 96 L C -1.010 175.749 176.870 -0.185 0.000 0.972 96 L CA -0.498 54.212 54.840 -0.216 0.000 0.831 96 L CB 1.552 43.480 42.059 -0.219 0.000 1.273 96 L HN 0.519 nan 8.230 nan 0.000 0.405 97 R N 4.369 124.754 120.500 -0.192 0.000 2.265 97 R HA 0.649 4.976 4.340 -0.021 0.000 0.328 97 R C -1.174 175.027 176.300 -0.164 0.000 0.969 97 R CA -0.841 55.157 56.100 -0.171 0.000 0.832 97 R CB 1.796 31.987 30.300 -0.182 0.000 1.139 97 R HN 0.468 nan 8.270 nan 0.000 0.457 98 V N 2.695 122.533 119.914 -0.128 0.000 2.407 98 V HA 0.017 4.124 4.120 -0.021 0.000 0.278 98 V C 1.044 177.081 176.094 -0.095 0.000 1.037 98 V CA -0.440 61.795 62.300 -0.108 0.000 0.900 98 V CB 1.632 33.403 31.823 -0.087 0.000 0.983 98 V HN 0.954 nan 8.190 nan 0.000 0.459 99 S N 3.964 119.608 115.700 -0.093 0.000 3.153 99 S HA -0.101 4.356 4.470 -0.021 0.000 0.252 99 S C 0.493 175.057 174.600 -0.060 0.000 1.028 99 S CA -0.009 58.144 58.200 -0.077 0.000 1.164 99 S CB -1.459 61.699 63.200 -0.070 0.000 0.922 99 S HN 0.527 nan 8.310 nan 0.000 0.523 100 F N 2.733 122.610 119.950 -0.121 0.000 2.104 100 F HA -0.100 4.414 4.527 -0.022 0.000 0.375 100 F C 1.649 177.456 175.800 0.011 0.000 1.180 100 F CA -0.224 57.660 58.000 -0.193 0.000 1.352 100 F CB -1.479 37.431 39.000 -0.150 0.000 1.723 100 F HN 0.496 nan 8.300 nan 0.000 0.688 101 D N -0.199 120.218 120.400 0.028 0.000 2.277 101 D HA -0.082 4.545 4.640 -0.021 0.000 0.208 101 D C 0.374 176.746 176.300 0.121 0.000 0.962 101 D CA 0.817 54.853 54.000 0.060 0.000 0.865 101 D CB 0.314 41.083 40.800 -0.053 0.000 0.939 101 D HN 0.368 nan 8.370 nan 0.000 0.510 102 L N -0.407 120.863 121.223 0.079 0.000 2.455 102 L HA 0.421 4.748 4.340 -0.021 0.000 0.264 102 L C -1.469 175.481 176.870 0.135 0.000 0.968 102 L CA -1.065 53.859 54.840 0.140 0.000 0.827 102 L CB 2.097 44.161 42.059 0.008 0.000 1.317 102 L HN -0.129 nan 8.230 nan 0.000 0.407 103 W N 1.065 122.349 121.300 -0.025 0.000 2.736 103 W HA 0.697 5.356 4.660 -0.002 0.000 0.335 103 W C 0.603 177.143 176.519 0.036 0.000 1.059 103 W CA -0.537 56.793 57.345 -0.024 0.000 1.226 103 W CB 1.751 31.137 29.460 -0.124 0.000 1.416 103 W HN 0.495 nan 8.180 nan 0.000 0.505 104 G N 1.213 110.185 108.800 0.287 0.000 2.651 104 G HA2 0.162 4.110 3.960 -0.021 0.000 0.260 104 G HA3 0.162 4.110 3.960 -0.021 0.000 0.260 104 G C 0.632 175.750 174.900 0.364 0.000 1.216 104 G CA -0.588 44.666 45.100 0.257 0.000 0.913 104 G HN 0.609 nan 8.290 nan 0.000 0.535 105 R N -0.201 120.458 120.500 0.264 0.000 2.235 105 R HA 0.192 4.519 4.340 -0.021 0.000 0.213 105 R C 1.347 177.814 176.300 0.278 0.000 1.059 105 R CA 0.793 57.048 56.100 0.259 0.000 0.997 105 R CB -0.285 30.105 30.300 0.150 0.000 0.884 105 R HN 0.981 nan 8.270 nan 0.000 0.462 106 G N 0.048 108.970 108.800 0.204 0.000 2.705 106 G HA2 -0.214 3.733 3.960 -0.021 0.000 0.686 106 G HA3 -0.214 3.733 3.960 -0.021 0.000 0.686 106 G C -0.748 174.129 174.900 -0.039 0.000 1.285 106 G CA -0.416 44.612 45.100 -0.119 0.000 0.800 106 G HN 0.093 nan 8.290 nan 0.000 0.611 107 T N 0.524 115.078 114.554 -0.001 0.000 2.848 107 T HA 0.561 4.898 4.350 -0.021 0.000 0.285 107 T C -0.160 174.567 174.700 0.045 0.000 0.995 107 T CA -0.430 61.693 62.100 0.038 0.000 0.970 107 T CB 1.125 70.043 68.868 0.084 0.000 0.976 107 T HN 1.427 nan 8.240 nan 0.000 0.441 108 L N 6.664 127.893 121.223 0.009 0.000 2.319 108 L HA 0.642 4.970 4.340 -0.021 0.000 0.280 108 L C -0.901 175.985 176.870 0.026 0.000 1.099 108 L CA 0.140 54.995 54.840 0.025 0.000 0.828 108 L CB 0.726 42.775 42.059 -0.016 0.000 1.150 108 L HN 0.437 nan 8.230 nan 0.000 0.442 109 V N 4.544 124.513 119.914 0.092 0.000 2.448 109 V HA 0.485 4.592 4.120 -0.021 0.000 0.295 109 V C 0.047 176.175 176.094 0.056 0.000 1.025 109 V CA -0.510 61.803 62.300 0.021 0.000 0.859 109 V CB 1.762 33.536 31.823 -0.082 0.000 0.988 109 V HN 0.850 nan 8.190 nan 0.000 0.431 110 T N 4.427 118.983 114.554 0.003 0.000 2.797 110 T HA 0.521 4.858 4.350 -0.021 0.000 0.279 110 T C -0.323 174.411 174.700 0.055 0.000 0.991 110 T CA -0.340 61.783 62.100 0.039 0.000 0.979 110 T CB 1.573 70.429 68.868 -0.021 0.000 0.943 110 T HN 0.340 nan 8.240 nan 0.000 0.444 111 V N 3.405 123.373 119.914 0.090 0.000 2.333 111 V HA 0.734 4.842 4.120 -0.021 0.000 0.274 111 V C 0.135 176.302 176.094 0.122 0.000 1.028 111 V CA -0.334 62.015 62.300 0.082 0.000 0.851 111 V CB 1.029 32.891 31.823 0.065 0.000 1.000 111 V HN 0.926 nan 8.190 nan 0.000 0.456 112 S N 2.908 118.692 115.700 0.140 0.000 2.565 112 S HA 0.393 4.850 4.470 -0.021 0.000 0.269 112 S C 0.594 175.271 174.600 0.128 0.000 1.153 112 S CA -0.210 58.091 58.200 0.168 0.000 0.835 112 S CB 2.302 65.707 63.200 0.341 0.000 1.122 112 S HN 0.538 nan 8.310 nan 0.000 0.462 113 S N 1.343 117.090 115.700 0.078 0.000 2.528 113 S HA 0.346 4.803 4.470 -0.021 0.000 0.219 113 S C 0.871 175.498 174.600 0.045 0.000 0.985 113 S CA 0.386 58.616 58.200 0.050 0.000 0.914 113 S CB -0.131 63.081 63.200 0.020 0.000 0.776 113 S HN 0.936 nan 8.310 nan 0.000 0.526 114 A N 1.685 124.523 122.820 0.030 0.000 2.386 114 A HA 0.533 4.840 4.320 -0.021 0.000 0.248 114 A C 0.460 178.116 177.584 0.120 0.000 1.082 114 A CA -0.226 51.781 52.037 -0.051 0.000 0.789 114 A CB 0.252 19.006 19.000 -0.410 0.000 1.025 114 A HN 0.271 nan 8.150 nan 0.000 0.490 115 S N 0.230 115.985 115.700 0.090 0.000 2.616 115 S HA 0.416 4.873 4.470 -0.021 0.000 0.277 115 S C 0.456 175.243 174.600 0.312 0.000 1.234 115 S CA -0.457 57.844 58.200 0.168 0.000 1.028 115 S CB 0.938 64.195 63.200 0.095 0.000 0.988 115 S HN 0.781 nan 8.310 nan 0.000 0.522 116 T N 3.016 117.740 114.554 0.283 0.000 2.937 116 T HA 0.131 4.468 4.350 -0.021 0.000 0.316 116 T C 0.084 174.952 174.700 0.281 0.000 1.079 116 T CA 0.362 62.643 62.100 0.303 0.000 1.131 116 T CB 0.035 69.000 68.868 0.162 0.000 1.000 116 T HN 0.472 nan 8.240 nan 0.000 0.549 117 K N 1.235 121.844 120.400 0.347 0.000 2.581 117 K HA 0.500 4.807 4.320 -0.021 0.000 0.249 117 K C 0.070 176.830 176.600 0.265 0.000 0.966 117 K CA -0.635 55.806 56.287 0.256 0.000 0.811 117 K CB 1.362 33.993 32.500 0.218 0.000 1.223 117 K HN 0.771 nan 8.250 nan 0.000 0.438 118 G N 3.638 112.557 108.800 0.198 0.000 2.572 118 G HA2 0.365 4.312 3.960 -0.021 0.000 0.261 118 G HA3 0.365 4.312 3.960 -0.021 0.000 0.261 118 G C -2.426 172.501 174.900 0.045 0.000 1.197 118 G CA -0.951 44.240 45.100 0.152 0.000 0.870 118 G HN 0.435 nan 8.290 nan 0.000 0.548 119 P HA 0.304 nan 4.420 nan 0.000 0.282 119 P C -0.661 176.604 177.300 -0.058 0.000 1.259 119 P CA -0.467 62.618 63.100 -0.024 0.000 0.826 119 P CB 1.660 33.275 31.700 -0.142 0.000 1.064 120 S N 0.338 116.001 115.700 -0.063 0.000 2.442 120 S HA 0.391 4.849 4.470 -0.021 0.000 0.297 120 S C -0.069 174.270 174.600 -0.435 0.000 1.131 120 S CA -0.584 57.465 58.200 -0.251 0.000 1.092 120 S CB 0.701 63.811 63.200 -0.149 0.000 0.998 120 S HN 0.188 nan 8.310 nan 0.000 0.478 121 V N 4.624 124.189 119.914 -0.581 0.000 2.417 121 V HA 0.558 4.665 4.120 -0.021 0.000 0.291 121 V C -1.011 174.710 176.094 -0.622 0.000 1.024 121 V CA -0.540 61.505 62.300 -0.426 0.000 0.861 121 V CB 0.633 32.310 31.823 -0.244 0.000 0.985 121 V HN 0.745 nan 8.190 nan 0.000 0.436 122 F N 5.819 125.779 119.950 0.016 0.000 2.532 122 F HA 0.656 5.170 4.527 -0.022 0.000 0.321 122 F C -2.268 173.554 175.800 0.037 0.000 1.089 122 F CA -2.755 55.259 58.000 0.024 0.000 0.926 122 F CB 2.255 41.270 39.000 0.025 0.000 1.168 122 F HN 0.281 nan 8.300 nan 0.000 0.459 123 P HA 0.298 nan 4.420 nan 0.000 0.282 123 P C -1.062 176.338 177.300 0.168 0.000 1.249 123 P CA -0.256 62.950 63.100 0.177 0.000 0.806 123 P CB 1.362 33.153 31.700 0.152 0.000 0.984 124 L N 2.160 123.479 121.223 0.160 0.000 2.313 124 L HA 0.529 4.856 4.340 -0.021 0.000 0.273 124 L C 0.690 177.618 176.870 0.097 0.000 1.028 124 L CA -0.837 54.069 54.840 0.111 0.000 0.871 124 L CB 0.992 43.110 42.059 0.098 0.000 1.242 124 L HN 0.354 nan 8.230 nan 0.000 0.434 125 A N 5.426 128.293 122.820 0.078 0.000 2.354 125 A HA 0.683 4.990 4.320 -0.021 0.000 0.269 125 A C -2.198 175.409 177.584 0.040 0.000 1.109 125 A CA -1.228 50.851 52.037 0.070 0.000 0.800 125 A CB -0.016 19.025 19.000 0.068 0.000 1.045 125 A HN 0.425 nan 8.150 nan 0.000 0.489 126 P HA 0.140 nan 4.420 nan 0.000 0.271 126 P C -0.126 177.182 177.300 0.014 0.000 1.220 126 P CA 0.152 63.257 63.100 0.008 0.000 0.768 126 P CB 1.173 32.870 31.700 -0.005 0.000 0.848 127 S N 1.590 117.294 115.700 0.006 0.000 2.687 127 S HA 0.265 4.722 4.470 -0.021 0.000 0.283 127 S C 1.524 176.128 174.600 0.005 0.000 1.170 127 S CA 0.007 58.211 58.200 0.007 0.000 1.008 127 S CB 0.655 63.857 63.200 0.004 0.000 1.026 127 S HN 0.468 nan 8.310 nan 0.000 0.541 128 S N 2.459 118.163 115.700 0.007 0.000 2.436 128 S HA 0.057 4.514 4.470 -0.021 0.000 0.228 128 S C 1.245 175.846 174.600 0.003 0.000 1.014 128 S CA 0.468 58.672 58.200 0.006 0.000 0.950 128 S CB -0.411 62.794 63.200 0.008 0.000 0.784 128 S HN 0.770 nan 8.310 nan 0.000 0.504 129 K N 1.122 121.523 120.400 0.002 0.000 2.459 129 K HA 0.277 4.584 4.320 -0.021 0.000 0.193 129 K C 0.238 176.836 176.600 -0.002 0.000 1.030 129 K CA 0.071 56.358 56.287 -0.000 0.000 1.026 129 K CB 0.216 32.716 32.500 -0.001 0.000 0.809 129 K HN 0.275 nan 8.250 nan 0.000 0.504 134 S N 1.472 117.166 115.700 -0.011 0.000 2.497 134 S HA 0.641 5.098 4.470 -0.021 0.000 0.176 134 S C 1.333 175.929 174.600 -0.006 0.000 1.445 134 S CA 0.083 58.279 58.200 -0.007 0.000 1.092 134 S CB -0.088 63.108 63.200 -0.007 0.000 1.216 134 S HN 1.632 nan 8.310 nan 0.000 0.486 135 G N 2.786 111.583 108.800 -0.004 0.000 2.602 135 G HA2 -0.345 3.602 3.960 -0.021 0.000 0.310 135 G HA3 -0.345 3.602 3.960 -0.021 0.000 0.310 135 G C 1.054 175.952 174.900 -0.003 0.000 1.183 135 G CA 0.099 45.198 45.100 -0.002 0.000 0.979 135 G HN 0.867 nan 8.290 nan 0.000 0.545 136 G N 0.492 109.290 108.800 -0.003 0.000 2.679 136 G HA2 0.398 4.345 3.960 -0.021 0.000 0.212 136 G HA3 0.398 4.345 3.960 -0.021 0.000 0.212 136 G C 0.890 175.785 174.900 -0.008 0.000 1.137 136 G CA 2.347 47.445 45.100 -0.003 0.000 0.787 136 G HN 1.862 nan 8.290 nan 0.000 0.534 137 T N -3.146 111.399 114.554 -0.014 0.000 2.916 137 T HA 0.772 5.110 4.350 -0.021 0.000 0.292 137 T C -0.711 173.968 174.700 -0.034 0.000 1.055 137 T CA -0.327 61.756 62.100 -0.028 0.000 1.009 137 T CB 2.584 71.432 68.868 -0.033 0.000 1.118 137 T HN 0.564 nan 8.240 nan 0.000 0.497 138 A N 0.676 123.462 122.820 -0.057 0.000 2.475 138 A HA 0.925 5.232 4.320 -0.021 0.000 0.301 138 A C -0.484 177.038 177.584 -0.103 0.000 1.059 138 A CA -0.873 51.127 52.037 -0.062 0.000 0.710 138 A CB 1.394 20.365 19.000 -0.049 0.000 1.288 138 A HN 1.548 nan 8.150 nan 0.000 0.408 139 A N 1.084 123.852 122.820 -0.086 0.000 2.304 139 A HA 0.768 5.075 4.320 -0.021 0.000 0.323 139 A C -0.473 177.044 177.584 -0.113 0.000 1.195 139 A CA -0.381 51.589 52.037 -0.112 0.000 0.826 139 A CB 0.180 19.144 19.000 -0.061 0.000 1.184 139 A HN 1.912 nan 8.150 nan 0.000 0.496 140 L N 0.221 121.335 121.223 -0.181 0.000 2.327 140 L HA 1.097 5.425 4.340 -0.021 0.000 0.258 140 L C 0.120 176.945 176.870 -0.075 0.000 1.024 140 L CA -0.220 54.556 54.840 -0.107 0.000 0.825 140 L CB 1.664 43.652 42.059 -0.119 0.000 1.386 140 L HN 1.030 nan 8.230 nan 0.000 0.417 141 G N -1.306 107.582 108.800 0.146 0.000 2.561 141 G HA2 0.592 4.539 3.960 -0.021 0.000 0.310 141 G HA3 0.592 4.539 3.960 -0.021 0.000 0.310 141 G C -1.994 173.175 174.900 0.448 0.000 1.292 141 G CA -0.466 44.863 45.100 0.381 0.000 0.811 141 G HN 0.801 nan 8.290 nan 0.000 0.482 142 c N -0.564 118.258 118.600 0.370 0.000 2.609 142 c HA 0.714 5.272 4.570 -0.021 0.000 0.313 142 c C -0.615 173.565 174.090 0.150 0.000 1.175 142 c CA -0.570 55.870 56.329 0.185 0.000 1.434 142 c CB 0.830 43.348 42.510 0.013 0.000 2.005 142 c HN 0.811 nan 8.230 nan 0.000 0.471 143 L N 4.143 125.455 121.223 0.149 0.000 2.282 143 L HA 0.780 5.107 4.340 -0.021 0.000 0.288 143 L C -0.709 176.246 176.870 0.142 0.000 1.033 143 L CA 0.169 55.105 54.840 0.159 0.000 0.807 143 L CB 1.261 43.446 42.059 0.209 0.000 1.209 143 L HN 0.498 nan 8.230 nan 0.000 0.423 144 V N 5.710 125.704 119.914 0.134 0.000 2.304 144 V HA 0.439 4.547 4.120 -0.021 0.000 0.278 144 V C -0.050 176.181 176.094 0.229 0.000 1.018 144 V CA -0.671 61.692 62.300 0.105 0.000 0.814 144 V CB 0.879 32.725 31.823 0.038 0.000 1.021 144 V HN 0.753 nan 8.190 nan 0.000 0.440 145 K N 3.041 123.564 120.400 0.205 0.000 2.182 145 K HA 0.437 4.744 4.320 -0.021 0.000 0.262 145 K C -0.706 176.012 176.600 0.198 0.000 0.957 145 K CA -0.465 55.955 56.287 0.220 0.000 0.842 145 K CB 0.922 33.594 32.500 0.288 0.000 1.099 145 K HN 0.655 nan 8.250 nan 0.000 0.438 146 D N 2.311 122.785 120.400 0.122 0.000 2.760 146 D HA -0.208 4.419 4.640 -0.021 0.000 0.244 146 D C -1.217 175.152 176.300 0.116 0.000 1.123 146 D CA 1.175 55.214 54.000 0.064 0.000 0.719 146 D CB -1.388 39.460 40.800 0.080 0.000 1.045 146 D HN 0.501 nan 8.370 nan 0.000 0.426 147 Y N -1.462 118.881 120.300 0.072 0.000 2.587 147 Y HA 0.823 5.359 4.550 -0.023 0.000 0.337 147 Y C -0.804 175.262 175.900 0.277 0.000 1.065 147 Y CA -1.725 56.382 58.100 0.012 0.000 1.126 147 Y CB 1.532 39.785 38.460 -0.346 0.000 1.279 147 Y HN -0.030 nan 8.280 nan 0.000 0.489 148 F N 2.839 122.967 119.950 0.296 0.000 2.672 148 F HA 0.638 5.152 4.527 -0.021 0.000 0.311 148 F C -3.056 172.992 175.800 0.413 0.000 1.113 148 F CA -2.282 55.928 58.000 0.350 0.000 0.996 148 F CB 2.250 41.374 39.000 0.207 0.000 1.286 148 F HN 0.446 nan 8.300 nan 0.000 0.441 149 P HA 0.210 nan 4.420 nan 0.000 0.293 149 P C -0.850 176.402 177.300 -0.080 0.000 1.304 149 P CA -0.208 62.422 63.100 -0.783 0.000 0.767 149 P CB 0.952 32.131 31.700 -0.870 0.000 1.247 150 E N 0.207 120.228 120.200 -0.297 0.000 2.409 150 E HA 0.182 4.519 4.350 -0.021 0.000 0.257 150 E C -1.819 174.733 176.600 -0.080 0.000 1.150 150 E CA -0.854 55.444 56.400 -0.170 0.000 0.942 150 E CB -0.371 29.112 29.700 -0.361 0.000 0.979 150 E HN 0.436 nan 8.360 nan 0.000 0.447 151 P HA 0.348 nan 4.420 nan 0.000 0.288 151 P C -0.923 176.373 177.300 -0.008 0.000 1.300 151 P CA -0.656 62.435 63.100 -0.014 0.000 0.910 151 P CB 1.511 33.193 31.700 -0.030 0.000 1.256 152 V N 0.594 120.452 119.914 -0.093 0.000 2.628 152 V HA 0.541 4.649 4.120 -0.021 0.000 0.306 152 V C 0.411 176.454 176.094 -0.085 0.000 1.045 152 V CA -0.240 61.951 62.300 -0.182 0.000 0.905 152 V CB 1.913 33.438 31.823 -0.496 0.000 0.997 152 V HN 0.856 nan 8.190 nan 0.000 0.436 153 T N 1.832 116.343 114.554 -0.071 0.000 2.932 153 T HA 0.903 5.241 4.350 -0.021 0.000 0.289 153 T C -0.705 173.962 174.700 -0.055 0.000 1.039 153 T CA -0.632 61.447 62.100 -0.036 0.000 1.024 153 T CB 1.958 70.814 68.868 -0.021 0.000 1.090 153 T HN 0.379 nan 8.240 nan 0.000 0.496 163 S N -0.194 115.549 115.700 0.072 0.000 3.587 163 S HA -0.122 4.335 4.470 -0.021 0.000 0.337 163 S C 1.309 175.943 174.600 0.056 0.000 1.119 163 S CA 1.652 59.877 58.200 0.042 0.000 0.976 163 S CB -1.427 61.790 63.200 0.029 0.000 0.922 163 S HN 1.164 nan 8.310 nan 0.000 0.503 164 G N -0.626 108.225 108.800 0.085 0.000 2.175 164 G HA2 -0.140 3.807 3.960 -0.021 0.000 0.244 164 G HA3 -0.140 3.807 3.960 -0.021 0.000 0.244 164 G C 0.800 175.755 174.900 0.092 0.000 0.982 164 G CA 0.883 46.035 45.100 0.086 0.000 0.641 164 G HN 1.674 nan 8.290 nan 0.000 0.527 165 A N -0.988 121.893 122.820 0.101 0.000 2.016 165 A HA 0.604 4.911 4.320 -0.021 0.000 0.217 165 A C 1.126 178.774 177.584 0.107 0.000 1.162 165 A CA 1.579 53.670 52.037 0.089 0.000 0.662 165 A CB 0.110 19.158 19.000 0.080 0.000 0.812 165 A HN 1.238 nan 8.150 nan 0.000 0.450 166 L N 1.067 122.382 121.223 0.154 0.000 2.276 166 L HA 0.473 4.800 4.340 -0.021 0.000 0.286 166 L C 0.872 177.824 176.870 0.136 0.000 1.024 166 L CA 0.842 55.774 54.840 0.153 0.000 0.826 166 L CB 1.330 43.524 42.059 0.226 0.000 1.211 166 L HN 0.286 nan 8.230 nan 0.000 0.422 167 T N -1.456 113.144 114.554 0.078 0.000 3.010 167 T HA 0.211 4.548 4.350 -0.021 0.000 0.252 167 T C 0.724 175.435 174.700 0.019 0.000 0.963 167 T CA 0.057 62.196 62.100 0.064 0.000 0.952 167 T CB -0.107 68.794 68.868 0.054 0.000 1.182 167 T HN 0.410 nan 8.240 nan 0.000 0.495 168 S N 1.756 117.459 115.700 0.004 0.000 2.537 168 S HA 0.529 4.986 4.470 -0.021 0.000 0.286 168 S C 1.028 175.596 174.600 -0.054 0.000 1.299 168 S CA 0.389 58.577 58.200 -0.019 0.000 1.067 168 S CB -0.125 63.067 63.200 -0.013 0.000 0.864 168 S HN 1.185 nan 8.310 nan 0.000 0.494 172 H N 2.051 121.133 119.070 0.020 0.000 3.078 172 H HA 0.578 5.123 4.556 -0.019 0.000 0.319 172 H C -0.845 174.542 175.328 0.098 0.000 0.995 172 H CA -0.263 55.774 56.048 -0.019 0.000 1.417 172 H CB 1.500 31.202 29.762 -0.100 0.000 1.598 172 H HN 0.649 nan 8.280 nan 0.000 0.515 173 T N 5.810 120.578 114.554 0.356 0.000 2.744 173 T HA 0.199 4.536 4.350 -0.021 0.000 0.291 173 T C -0.392 174.453 174.700 0.243 0.000 0.957 173 T CA -0.301 61.986 62.100 0.312 0.000 1.002 173 T CB 0.095 69.104 68.868 0.235 0.000 0.919 173 T HN 0.238 nan 8.240 nan 0.000 0.468 174 F N 3.727 123.732 119.950 0.091 0.000 2.379 174 F HA 0.421 4.940 4.527 -0.014 0.000 0.332 174 F C -1.698 174.161 175.800 0.099 0.000 1.096 174 F CA -2.395 55.634 58.000 0.049 0.000 1.105 174 F CB 0.272 39.240 39.000 -0.053 0.000 1.189 174 F HN 0.349 nan 8.300 nan 0.000 0.515 175 P HA 0.145 nan 4.420 nan 0.000 0.267 175 P C -0.923 176.512 177.300 0.225 0.000 1.200 175 P CA -0.242 62.980 63.100 0.203 0.000 0.772 175 P CB 0.412 32.211 31.700 0.164 0.000 0.855 176 A N 2.730 125.679 122.820 0.216 0.000 2.425 176 A HA 0.268 4.575 4.320 -0.021 0.000 0.242 176 A C 0.005 177.720 177.584 0.219 0.000 1.077 176 A CA -0.303 51.881 52.037 0.245 0.000 0.781 176 A CB 0.152 19.331 19.000 0.299 0.000 1.020 176 A HN 0.448 nan 8.150 nan 0.000 0.494 177 V N 2.928 122.944 119.914 0.171 0.000 2.509 177 V HA 0.438 4.545 4.120 -0.021 0.000 0.284 177 V C -0.426 175.707 176.094 0.065 0.000 1.047 177 V CA -0.645 61.718 62.300 0.105 0.000 0.952 177 V CB 1.217 33.068 31.823 0.047 0.000 0.988 177 V HN 0.840 nan 8.190 nan 0.000 0.469 178 L N 7.397 128.612 121.223 -0.013 0.000 2.268 178 L HA 0.454 4.781 4.340 -0.021 0.000 0.289 178 L C 0.276 177.026 176.870 -0.199 0.000 1.064 178 L CA 0.361 55.039 54.840 -0.270 0.000 0.824 178 L CB 0.899 42.815 42.059 -0.239 0.000 1.202 178 L HN 0.781 nan 8.230 nan 0.000 0.433 179 Q N 2.421 122.084 119.800 -0.229 0.000 2.443 179 Q HA 0.306 4.633 4.340 -0.021 0.000 0.232 179 Q C 0.517 176.427 176.000 -0.150 0.000 1.026 179 Q CA -0.455 55.258 55.803 -0.150 0.000 0.924 179 Q CB 0.501 29.159 28.738 -0.134 0.000 1.256 179 Q HN 0.754 nan 8.270 nan 0.000 0.519 183 G N 1.546 110.214 108.800 -0.220 0.000 2.175 183 G HA2 -0.184 3.763 3.960 -0.021 0.000 0.244 183 G HA3 -0.184 3.763 3.960 -0.021 0.000 0.244 183 G C -0.108 174.574 174.900 -0.365 0.000 0.982 183 G CA 0.267 45.189 45.100 -0.297 0.000 0.641 183 G HN 0.711 nan 8.290 nan 0.000 0.527 184 L N -0.443 120.605 121.223 -0.292 0.000 2.387 184 L HA 0.746 5.073 4.340 -0.021 0.000 0.266 184 L C 0.432 177.069 176.870 -0.389 0.000 1.059 184 L CA -1.448 53.260 54.840 -0.220 0.000 0.801 184 L CB 0.845 42.838 42.059 -0.109 0.000 1.223 184 L HN 0.080 nan 8.230 nan 0.000 0.456 185 Y N -0.595 119.499 120.300 -0.343 0.000 2.496 185 Y HA 0.516 5.053 4.550 -0.022 0.000 0.331 185 Y C 0.147 175.707 175.900 -0.567 0.000 1.140 185 Y CA -0.435 57.352 58.100 -0.523 0.000 1.166 185 Y CB 2.138 40.055 38.460 -0.905 0.000 1.249 185 Y HN 0.429 nan 8.280 nan 0.000 0.479 186 S N 2.047 117.706 115.700 -0.070 0.000 2.546 186 S HA 0.794 5.251 4.470 -0.021 0.000 0.274 186 S C -1.629 173.105 174.600 0.224 0.000 1.121 186 S CA -0.760 57.506 58.200 0.110 0.000 0.887 186 S CB 1.797 65.049 63.200 0.087 0.000 1.094 186 S HN 0.523 nan 8.310 nan 0.000 0.474 187 L N -0.872 120.534 121.223 0.305 0.000 2.403 187 L HA 0.992 5.319 4.340 -0.021 0.000 0.253 187 L C -0.709 176.266 176.870 0.176 0.000 1.045 187 L CA -0.541 54.441 54.840 0.237 0.000 0.845 187 L CB 1.432 43.658 42.059 0.279 0.000 1.447 187 L HN 0.487 nan 8.230 nan 0.000 0.411 188 S N -0.234 115.558 115.700 0.154 0.000 2.548 188 S HA 0.814 5.271 4.470 -0.021 0.000 0.286 188 S C -1.012 173.732 174.600 0.241 0.000 1.098 188 S CA -0.633 57.646 58.200 0.132 0.000 0.930 188 S CB 1.714 64.909 63.200 -0.007 0.000 1.070 188 S HN 0.858 nan 8.310 nan 0.000 0.480 189 S N 1.494 117.360 115.700 0.277 0.000 2.521 189 S HA 0.811 5.268 4.470 -0.021 0.000 0.295 189 S C -0.832 174.046 174.600 0.463 0.000 1.098 189 S CA -0.599 57.851 58.200 0.416 0.000 0.999 189 S CB 0.685 64.152 63.200 0.445 0.000 1.034 189 S HN 0.769 nan 8.310 nan 0.000 0.483 190 V N 2.063 122.195 119.914 0.363 0.000 2.962 190 V HA 0.969 5.076 4.120 -0.021 0.000 0.313 190 V C -0.604 175.415 176.094 -0.124 0.000 1.099 190 V CA -0.786 61.592 62.300 0.132 0.000 0.971 190 V CB 1.387 33.276 31.823 0.109 0.000 1.028 190 V HN 0.694 nan 8.190 nan 0.000 0.430 191 V N 1.794 121.421 119.914 -0.477 0.000 2.789 191 V HA 0.737 4.845 4.120 -0.021 0.000 0.311 191 V C -0.173 175.667 176.094 -0.422 0.000 1.073 191 V CA 0.137 62.084 62.300 -0.588 0.000 0.921 191 V CB 2.594 33.725 31.823 -1.153 0.000 1.009 191 V HN 1.168 nan 8.190 nan 0.000 0.426 192 T N 6.031 120.416 114.554 -0.282 0.000 2.767 192 T HA 0.663 5.000 4.350 -0.021 0.000 0.284 192 T C -0.377 174.189 174.700 -0.224 0.000 0.973 192 T CA -0.143 61.834 62.100 -0.206 0.000 0.996 192 T CB 1.147 69.951 68.868 -0.107 0.000 0.927 192 T HN 1.092 nan 8.240 nan 0.000 0.456 193 V N 1.718 121.493 119.914 -0.231 0.000 3.141 193 V HA 0.807 4.914 4.120 -0.021 0.000 0.312 193 V C -3.077 172.967 176.094 -0.083 0.000 1.157 193 V CA -3.435 58.753 62.300 -0.186 0.000 1.041 193 V CB 1.631 33.242 31.823 -0.352 0.000 1.071 193 V HN 0.442 nan 8.190 nan 0.000 0.441 194 P HA 0.267 nan 4.420 nan 0.000 0.267 194 P C 0.757 178.067 177.300 0.015 0.000 1.205 194 P CA 0.318 63.421 63.100 0.006 0.000 0.765 194 P CB 0.950 32.669 31.700 0.032 0.000 0.828 195 S N 1.918 117.621 115.700 0.005 0.000 2.387 195 S HA -0.189 4.268 4.470 -0.021 0.000 0.230 195 S C 1.861 176.480 174.600 0.031 0.000 1.035 195 S CA 1.957 60.164 58.200 0.012 0.000 1.014 195 S CB -0.841 62.362 63.200 0.005 0.000 0.836 195 S HN 0.685 nan 8.310 nan 0.000 0.466 196 S N 1.988 117.707 115.700 0.031 0.000 2.453 196 S HA -0.066 4.391 4.470 -0.021 0.000 0.231 196 S C 1.852 176.482 174.600 0.050 0.000 1.005 196 S CA 1.064 59.284 58.200 0.034 0.000 0.949 196 S CB -0.552 62.663 63.200 0.026 0.000 0.774 196 S HN 0.619 nan 8.310 nan 0.000 0.510 197 S N 1.940 117.686 115.700 0.076 0.000 2.489 197 S HA 0.165 4.622 4.470 -0.021 0.000 0.228 197 S C 1.777 176.459 174.600 0.137 0.000 0.995 197 S CA 0.340 58.603 58.200 0.106 0.000 0.934 197 S CB -0.884 62.417 63.200 0.168 0.000 0.771 197 S HN 0.544 nan 8.310 nan 0.000 0.522 198 L N 1.200 122.511 121.223 0.147 0.000 2.129 198 L HA -0.059 4.269 4.340 -0.021 0.000 0.212 198 L C 2.809 179.738 176.870 0.099 0.000 1.087 198 L CA 1.321 56.261 54.840 0.167 0.000 0.757 198 L CB -1.110 41.016 42.059 0.111 0.000 0.896 198 L HN 0.569 nan 8.230 nan 0.000 0.434 199 G N -1.022 107.814 108.800 0.061 0.000 2.511 199 G HA2 -0.067 3.880 3.960 -0.021 0.000 0.217 199 G HA3 -0.067 3.880 3.960 -0.021 0.000 0.217 199 G C 0.820 175.729 174.900 0.015 0.000 1.133 199 G CA 0.843 45.964 45.100 0.035 0.000 0.792 199 G HN 0.440 nan 8.290 nan 0.000 0.539 206 Y N 2.558 122.933 120.300 0.125 0.000 2.364 206 Y HA 0.777 5.315 4.550 -0.020 0.000 0.340 206 Y C 0.193 176.253 175.900 0.266 0.000 0.975 206 Y CA -1.374 56.857 58.100 0.218 0.000 1.089 206 Y CB 1.315 39.903 38.460 0.213 0.000 1.192 206 Y HN 0.502 nan 8.280 nan 0.000 0.454 207 I N 3.832 124.668 120.570 0.443 0.000 2.512 207 I HA 0.315 4.472 4.170 -0.021 0.000 0.287 207 I C -0.812 175.264 176.117 -0.068 0.000 1.069 207 I CA -0.878 60.523 61.300 0.169 0.000 1.056 207 I CB 1.381 39.428 38.000 0.079 0.000 1.229 207 I HN 0.695 nan 8.210 nan 0.000 0.429 208 c N 3.052 121.360 118.600 -0.487 0.000 2.388 208 c HA 0.571 5.128 4.570 -0.021 0.000 0.362 208 c C -0.077 173.703 174.090 -0.517 0.000 1.266 208 c CA -0.740 54.947 56.329 -1.070 0.000 2.028 208 c CB -0.400 41.203 42.510 -1.510 0.000 2.440 208 c HN 0.795 nan 8.230 nan 0.000 0.547 209 N N 2.169 120.599 118.700 -0.450 0.000 2.501 209 N HA 0.525 5.252 4.740 -0.021 0.000 0.245 209 N C -0.895 174.477 175.510 -0.229 0.000 0.974 209 N CA -0.418 52.484 53.050 -0.247 0.000 0.941 209 N CB 1.577 39.974 38.487 -0.151 0.000 1.122 209 N HN 0.645 nan 8.380 nan 0.000 0.507 210 V N 2.106 121.903 119.914 -0.195 0.000 2.427 210 V HA 0.378 4.485 4.120 -0.021 0.000 0.286 210 V C -0.172 175.851 176.094 -0.118 0.000 1.034 210 V CA -0.715 61.485 62.300 -0.166 0.000 0.893 210 V CB 1.385 33.104 31.823 -0.174 0.000 0.982 210 V HN 0.652 nan 8.190 nan 0.000 0.452 211 N N 2.522 121.161 118.700 -0.101 0.000 2.442 211 N HA 0.274 5.001 4.740 -0.021 0.000 0.274 211 N C -0.925 174.557 175.510 -0.047 0.000 1.002 211 N CA -0.417 52.591 53.050 -0.069 0.000 0.910 211 N CB 1.033 39.482 38.487 -0.062 0.000 1.244 211 N HN 0.848 nan 8.380 nan 0.000 0.492 212 H N 3.823 122.799 119.070 -0.156 0.000 2.539 212 H HA 0.221 4.764 4.556 -0.022 0.000 0.247 212 H C 0.328 175.589 175.328 -0.112 0.000 1.363 212 H CA -0.248 55.694 56.048 -0.177 0.000 1.371 212 H CB 0.702 30.338 29.762 -0.210 0.000 1.438 212 H HN 0.538 nan 8.280 nan 0.000 0.523 213 K N 2.310 122.557 120.400 -0.255 0.000 2.103 213 K HA -0.094 4.213 4.320 -0.021 0.000 0.207 213 K C -1.028 175.369 176.600 -0.339 0.000 1.048 213 K CA 1.251 57.398 56.287 -0.233 0.000 0.930 213 K CB -0.460 31.950 32.500 -0.150 0.000 0.716 213 K HN 0.465 nan 8.250 nan 0.000 0.444 214 P HA -0.127 nan 4.420 nan 0.000 0.222 214 P C 0.836 177.921 177.300 -0.357 0.000 1.147 214 P CA 1.340 64.169 63.100 -0.452 0.000 0.790 214 P CB 0.129 31.533 31.700 -0.494 0.000 0.780 215 S N -3.007 112.426 115.700 -0.445 0.000 2.568 215 S HA 0.149 4.606 4.470 -0.021 0.000 0.232 215 S C 0.552 175.115 174.600 -0.061 0.000 0.975 215 S CA -0.419 57.724 58.200 -0.095 0.000 0.949 215 S CB -0.958 62.339 63.200 0.162 0.000 0.829 215 S HN -0.067 nan 8.310 nan 0.000 0.479 216 N N 1.377 120.008 118.700 -0.115 0.000 2.727 216 N HA -0.117 4.610 4.740 -0.021 0.000 0.249 216 N C -0.982 174.505 175.510 -0.039 0.000 1.048 216 N CA 1.404 54.412 53.050 -0.070 0.000 0.714 216 N CB -1.811 36.647 38.487 -0.048 0.000 0.959 216 N HN 0.590 nan 8.380 nan 0.000 0.544 217 T N 0.493 115.030 114.554 -0.027 0.000 2.863 217 T HA 0.548 4.885 4.350 -0.021 0.000 0.285 217 T C 0.197 174.886 174.700 -0.018 0.000 1.009 217 T CA -0.601 61.497 62.100 -0.003 0.000 0.989 217 T CB 2.421 71.314 68.868 0.043 0.000 1.004 217 T HN -0.007 nan 8.240 nan 0.000 0.455 218 K N 1.596 121.977 120.400 -0.032 0.000 2.427 218 K HA 0.744 5.052 4.320 -0.021 0.000 0.252 218 K C -1.501 175.064 176.600 -0.060 0.000 0.931 218 K CA -0.846 55.412 56.287 -0.049 0.000 0.793 218 K CB 2.654 35.125 32.500 -0.049 0.000 1.211 218 K HN 0.268 nan 8.250 nan 0.000 0.426 219 V N 2.359 122.223 119.914 -0.083 0.000 2.588 219 V HA 0.247 4.355 4.120 -0.021 0.000 0.304 219 V C -1.190 174.838 176.094 -0.111 0.000 1.042 219 V CA -0.918 61.325 62.300 -0.094 0.000 0.877 219 V CB 1.993 33.747 31.823 -0.116 0.000 0.996 219 V HN 0.711 nan 8.190 nan 0.000 0.425 220 D N 3.903 124.247 120.400 -0.092 0.000 2.427 220 D HA 0.370 4.998 4.640 -0.021 0.000 0.226 220 D C -0.337 175.912 176.300 -0.086 0.000 1.076 220 D CA -0.511 53.430 54.000 -0.098 0.000 0.849 220 D CB 2.043 42.803 40.800 -0.066 0.000 1.052 220 D HN 0.292 nan 8.370 nan 0.000 0.515 221 K N 1.928 122.261 120.400 -0.112 0.000 2.293 221 K HA 0.239 4.547 4.320 -0.021 0.000 0.267 221 K C -0.317 176.272 176.600 -0.019 0.000 1.010 221 K CA -0.702 55.543 56.287 -0.071 0.000 0.875 221 K CB 1.006 33.449 32.500 -0.094 0.000 1.106 221 K HN 0.159 nan 8.250 nan 0.000 0.450 222 R N 3.335 123.850 120.500 0.024 0.000 2.442 222 R HA 0.278 4.605 4.340 -0.021 0.000 0.291 222 R C -0.649 175.721 176.300 0.117 0.000 1.069 222 R CA -0.333 55.813 56.100 0.076 0.000 1.022 222 R CB 0.487 30.822 30.300 0.058 0.000 0.976 222 R HN 0.430 nan 8.270 nan 0.000 0.443 227 P HA 0.034 nan 4.420 nan 0.000 0.267 227 P C 0.069 177.405 177.300 0.059 0.000 1.200 227 P CA 0.036 63.182 63.100 0.077 0.000 0.772 227 P CB 1.032 32.772 31.700 0.067 0.000 0.855 232 S N 0.000 115.718 115.700 0.030 0.000 2.498 232 S HA 0.000 4.457 4.470 -0.021 0.000 0.327 232 S CA 0.000 58.215 58.200 0.024 0.000 1.107 232 S CB 0.000 63.215 63.200 0.026 0.000 0.593 232 S HN 0.000 nan 8.310 nan 0.000 0.517