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 1zhn_1_A DATA FIRST_RESID 7 DATA SEQUENCE NYTFRCLQMS SFANRSWSRT DSVVWLGDLQ THRWSNDSAT ISFTKPWSQG DATA SEQUENCE KLSNQQWEKL QHMFQVYRVS FTRDIQELVK MMSPKEXXXI EIQLSAGcEM DATA SEQUENCE YPGNASESFL HVAFQGKYVV RFWGTSWQTV PGAPSWLDLP IKVLNADQGT DATA SEQUENCE SATVQMLLND TcPLFVRGLL EAGKSDLEKQ EKPVAWLSSV PSSAHGHRQL DATA SEQUENCE VcHVSGFYPK PVWVMWMRGD QEQQGTHRGD FLPNADETWY LQATLDVEAG DATA SEQUENCE EEAGLAcRVK HSSLGGQDII LYW 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.335 175.510 -0.291 0.000 1.280 7 N CA 0.000 52.994 53.050 -0.093 0.000 0.885 7 N CB 0.000 38.495 38.487 0.014 0.000 1.341 8 Y N -0.148 120.123 120.300 -0.048 0.000 2.399 8 Y HA 0.359 4.913 4.550 0.007 0.000 0.327 8 Y C -0.482 175.446 175.900 0.048 0.000 1.111 8 Y CA -0.510 57.603 58.100 0.022 0.000 1.047 8 Y CB 2.609 41.092 38.460 0.039 0.000 1.259 8 Y HN 0.517 nan 8.280 nan 0.000 0.434 9 T N 5.012 119.746 114.554 0.300 0.000 2.767 9 T HA 0.321 4.675 4.350 0.007 0.000 0.288 9 T C -1.199 173.760 174.700 0.431 0.000 0.963 9 T CA -0.295 61.992 62.100 0.312 0.000 1.019 9 T CB 0.203 69.201 68.868 0.215 0.000 0.923 9 T HN 0.400 nan 8.240 nan 0.000 0.468 10 F N 4.296 124.422 119.950 0.293 0.000 2.426 10 F HA 0.584 5.115 4.527 0.007 0.000 0.348 10 F C 0.119 176.113 175.800 0.323 0.000 1.124 10 F CA -0.902 57.265 58.000 0.279 0.000 1.008 10 F CB 0.666 39.780 39.000 0.190 0.000 1.139 10 F HN 0.338 nan 8.300 nan 0.000 0.452 11 R N 5.470 125.836 120.500 -0.223 0.000 2.561 11 R HA 0.508 4.853 4.340 0.007 0.000 0.297 11 R C -1.659 174.496 176.300 -0.243 0.000 0.969 11 R CA -0.827 55.272 56.100 -0.002 0.000 0.879 11 R CB 1.724 32.170 30.300 0.243 0.000 1.178 11 R HN 0.622 nan 8.270 nan 0.000 0.445 12 C N 4.978 124.188 119.300 -0.150 0.000 2.239 12 C HA 0.423 4.887 4.460 0.007 0.000 0.323 12 C C 0.136 175.160 174.990 0.058 0.000 1.205 12 C CA -0.819 58.143 59.018 -0.093 0.000 1.584 12 C CB -0.379 27.286 27.740 -0.126 0.000 2.201 12 C HN 0.589 nan 8.230 nan 0.000 0.475 13 L N 4.064 125.355 121.223 0.114 0.000 2.257 13 L HA 0.516 4.861 4.340 0.007 0.000 0.290 13 L C 0.087 177.016 176.870 0.099 0.000 1.044 13 L CA 0.043 54.976 54.840 0.154 0.000 0.810 13 L CB 0.616 42.818 42.059 0.237 0.000 1.193 13 L HN 0.678 nan 8.230 nan 0.000 0.425 14 Q N 5.876 125.727 119.800 0.085 0.000 2.312 14 Q HA 0.674 5.018 4.340 0.007 0.000 0.263 14 Q C -1.098 174.935 176.000 0.056 0.000 0.995 14 Q CA -0.809 55.014 55.803 0.034 0.000 0.853 14 Q CB 2.136 30.867 28.738 -0.012 0.000 1.300 14 Q HN 0.725 nan 8.270 nan 0.000 0.448 15 M N 1.188 120.805 119.600 0.028 0.000 2.165 15 M HA 0.566 5.050 4.480 0.007 0.000 0.283 15 M C -1.691 174.620 176.300 0.018 0.000 0.978 15 M CA -0.661 54.675 55.300 0.060 0.000 0.948 15 M CB 2.093 34.737 32.600 0.073 0.000 1.599 15 M HN 0.332 nan 8.290 nan 0.000 0.450 16 S N 1.926 117.674 115.700 0.079 0.000 2.502 16 S HA 0.704 5.179 4.470 0.007 0.000 0.304 16 S C -0.599 174.026 174.600 0.043 0.000 1.097 16 S CA -0.665 57.547 58.200 0.020 0.000 1.045 16 S CB 2.138 65.472 63.200 0.224 0.000 1.019 16 S HN 0.735 nan 8.310 nan 0.000 0.481 17 S N 2.066 117.692 115.700 -0.123 0.000 2.482 17 S HA 0.676 5.151 4.470 0.007 0.000 0.303 17 S C -1.139 173.330 174.600 -0.218 0.000 1.091 17 S CA -0.602 57.612 58.200 0.023 0.000 1.057 17 S CB 0.433 63.746 63.200 0.188 0.000 1.031 17 S HN 0.558 nan 8.310 nan 0.000 0.485 18 F N 1.221 121.287 119.950 0.193 0.000 2.449 18 F HA 0.587 5.118 4.527 0.007 0.000 0.342 18 F C 0.857 176.792 175.800 0.225 0.000 1.127 18 F CA -0.807 57.313 58.000 0.200 0.000 0.975 18 F CB 1.548 40.615 39.000 0.111 0.000 1.146 18 F HN 0.740 nan 8.300 nan 0.000 0.444 19 A N 2.729 125.822 122.820 0.455 0.000 1.944 19 A HA 0.248 4.573 4.320 0.007 0.000 0.207 19 A C 0.960 178.655 177.584 0.184 0.000 1.265 19 A CA 0.582 52.759 52.037 0.233 0.000 0.712 19 A CB 0.075 19.091 19.000 0.026 0.000 0.915 19 A HN 0.644 nan 8.150 nan 0.000 0.470 20 N N -1.541 117.313 118.700 0.256 0.000 3.470 20 N HA 0.290 5.034 4.740 0.007 0.000 0.361 20 N C 0.441 176.059 175.510 0.181 0.000 1.536 20 N CA -0.353 52.800 53.050 0.173 0.000 0.642 20 N CB 0.163 38.746 38.487 0.160 0.000 2.002 20 N HN 0.189 nan 8.380 nan 0.000 0.620 21 R N -0.073 120.508 120.500 0.136 0.000 2.344 21 R HA 0.234 4.578 4.340 0.007 0.000 0.209 21 R C 1.451 177.820 176.300 0.115 0.000 0.886 21 R CA 0.417 56.587 56.100 0.117 0.000 1.040 21 R CB -0.681 29.656 30.300 0.062 0.000 1.114 21 R HN 0.498 nan 8.270 nan 0.000 0.547 22 S N -0.624 115.155 115.700 0.131 0.000 2.436 22 S HA -0.014 4.461 4.470 0.007 0.000 0.228 22 S C 0.466 175.171 174.600 0.176 0.000 1.014 22 S CA -0.114 58.164 58.200 0.130 0.000 0.950 22 S CB -0.157 63.122 63.200 0.132 0.000 0.784 22 S HN 0.461 nan 8.310 nan 0.000 0.504 23 W N 2.011 123.322 121.300 0.019 0.000 2.739 23 W HA 0.640 5.304 4.660 0.007 0.000 0.331 23 W C -0.947 175.556 176.519 -0.026 0.000 1.049 23 W CA 0.032 57.372 57.345 -0.008 0.000 1.234 23 W CB 1.976 31.429 29.460 -0.012 0.000 1.404 23 W HN 0.275 nan 8.180 nan 0.000 0.477 24 S N 5.008 120.322 115.700 -0.644 0.000 2.586 24 S HA 0.737 5.211 4.470 0.007 0.000 0.277 24 S C -1.451 172.513 174.600 -1.059 0.000 1.131 24 S CA -1.286 56.454 58.200 -0.768 0.000 0.848 24 S CB 1.825 64.647 63.200 -0.630 0.000 1.091 24 S HN 0.860 nan 8.310 nan 0.000 0.453 25 R N 0.334 120.294 120.500 -0.899 0.000 2.643 25 R HA 0.739 5.083 4.340 0.007 0.000 0.269 25 R C -1.890 174.151 176.300 -0.431 0.000 1.037 25 R CA -0.729 54.988 56.100 -0.639 0.000 0.894 25 R CB 1.570 31.494 30.300 -0.628 0.000 1.238 25 R HN 0.590 nan 8.270 nan 0.000 0.459 26 T N 1.832 116.166 114.554 -0.367 0.000 2.812 26 T HA 0.407 4.761 4.350 0.007 0.000 0.282 26 T C -1.476 173.026 174.700 -0.330 0.000 0.990 26 T CA -0.600 61.317 62.100 -0.305 0.000 0.960 26 T CB 1.162 69.837 68.868 -0.322 0.000 0.948 26 T HN 0.482 nan 8.240 nan 0.000 0.438 27 D N 2.030 122.297 120.400 -0.222 0.000 2.863 27 D HA 0.487 5.131 4.640 0.007 0.000 0.245 27 D C -0.692 175.551 176.300 -0.095 0.000 1.211 27 D CA -0.446 53.446 54.000 -0.179 0.000 0.888 27 D CB 2.237 42.976 40.800 -0.102 0.000 1.483 27 D HN 0.367 nan 8.370 nan 0.000 0.533 28 S N 0.208 115.877 115.700 -0.052 0.000 2.607 28 S HA 0.809 5.283 4.470 0.007 0.000 0.303 28 S C -0.177 174.456 174.600 0.055 0.000 1.086 28 S CA -0.840 57.376 58.200 0.028 0.000 0.995 28 S CB 2.250 65.494 63.200 0.074 0.000 1.084 28 S HN 0.411 nan 8.310 nan 0.000 0.507 29 V N -0.822 119.111 119.914 0.032 0.000 2.851 29 V HA 0.930 5.054 4.120 0.007 0.000 0.307 29 V C -0.574 175.448 176.094 -0.120 0.000 1.129 29 V CA -0.879 61.381 62.300 -0.066 0.000 0.932 29 V CB 1.137 32.885 31.823 -0.125 0.000 1.024 29 V HN 0.921 nan 8.190 nan 0.000 0.426 30 V N 2.541 122.325 119.914 -0.216 0.000 2.864 30 V HA 0.983 5.107 4.120 0.007 0.000 0.314 30 V C -1.475 174.443 176.094 -0.293 0.000 1.073 30 V CA -0.579 61.613 62.300 -0.180 0.000 0.956 30 V CB 2.139 33.887 31.823 -0.126 0.000 1.023 30 V HN 1.077 nan 8.190 nan 0.000 0.435 31 W N 3.231 124.494 121.300 -0.061 0.000 3.033 31 W HA 0.743 5.408 4.660 0.007 0.000 0.336 31 W C -1.039 175.569 176.519 0.148 0.000 1.173 31 W CA -0.689 56.696 57.345 0.066 0.000 1.185 31 W CB 2.176 31.686 29.460 0.083 0.000 1.425 31 W HN 0.609 nan 8.180 nan 0.000 0.536 32 L N 3.519 125.065 121.223 0.539 0.000 2.408 32 L HA 0.690 5.035 4.340 0.007 0.000 0.257 32 L C 0.618 177.785 176.870 0.496 0.000 1.053 32 L CA 0.810 55.960 54.840 0.516 0.000 0.922 32 L CB 0.076 42.405 42.059 0.450 0.000 1.261 32 L HN 0.798 nan 8.230 nan 0.000 0.458 33 G N 3.358 112.446 108.800 0.480 0.000 2.596 33 G HA2 -0.400 3.564 3.960 0.007 0.000 0.304 33 G HA3 -0.400 3.564 3.960 0.007 0.000 0.304 33 G C 0.785 175.927 174.900 0.404 0.000 1.189 33 G CA 0.506 45.854 45.100 0.414 0.000 0.986 33 G HN 0.463 nan 8.290 nan 0.000 0.548 34 D N 0.753 121.433 120.400 0.466 0.000 2.117 34 D HA -0.002 4.642 4.640 0.007 0.000 0.197 34 D C 1.516 178.165 176.300 0.582 0.000 0.987 34 D CA 1.202 55.513 54.000 0.519 0.000 0.829 34 D CB -0.128 41.088 40.800 0.693 0.000 0.961 34 D HN 0.410 nan 8.370 nan 0.000 0.460 35 L N 1.214 122.763 121.223 0.545 0.000 2.289 35 L HA 0.276 4.621 4.340 0.007 0.000 0.285 35 L C 0.527 177.592 176.870 0.324 0.000 1.049 35 L CA -0.555 54.517 54.840 0.387 0.000 0.804 35 L CB 1.479 43.716 42.059 0.297 0.000 1.195 35 L HN -0.153 nan 8.230 nan 0.000 0.428 36 Q N 1.227 121.035 119.800 0.014 0.000 2.296 36 Q HA 0.076 4.421 4.340 0.007 0.000 0.262 36 Q C 0.775 176.577 176.000 -0.329 0.000 0.981 36 Q CA 0.050 55.595 55.803 -0.431 0.000 0.905 36 Q CB 1.287 29.534 28.738 -0.818 0.000 1.186 36 Q HN 0.837 nan 8.270 nan 0.000 0.399 37 T N 0.226 114.615 114.554 -0.275 0.000 3.039 37 T HA 0.121 4.475 4.350 0.007 0.000 0.250 37 T C -0.047 174.251 174.700 -0.670 0.000 1.052 37 T CA 0.408 62.234 62.100 -0.458 0.000 1.125 37 T CB 0.132 68.919 68.868 -0.135 0.000 0.908 37 T HN 0.679 nan 8.240 nan 0.000 0.473 38 H N -0.061 118.888 119.070 -0.203 0.000 2.980 38 H HA 0.781 5.341 4.556 0.007 0.000 0.367 38 H C -0.703 174.551 175.328 -0.124 0.000 1.206 38 H CA -1.041 54.949 56.048 -0.097 0.000 1.126 38 H CB 1.678 31.454 29.762 0.022 0.000 1.838 38 H HN 0.193 nan 8.280 nan 0.000 0.552 39 R N 1.409 121.974 120.500 0.110 0.000 2.725 39 R HA 0.402 4.746 4.340 0.007 0.000 0.277 39 R C -1.935 174.514 176.300 0.247 0.000 0.987 39 R CA -0.864 55.290 56.100 0.090 0.000 0.901 39 R CB 1.901 32.209 30.300 0.013 0.000 1.207 39 R HN 0.688 nan 8.270 nan 0.000 0.463 40 W N 3.486 124.782 121.300 -0.006 0.000 2.642 40 W HA 0.373 5.037 4.660 0.007 0.000 0.304 40 W C -1.311 175.192 176.519 -0.027 0.000 1.023 40 W CA -0.490 56.853 57.345 -0.004 0.000 1.290 40 W CB 1.265 30.715 29.460 -0.017 0.000 1.190 40 W HN 0.516 nan 8.180 nan 0.000 0.374 41 S N 2.718 118.480 115.700 0.102 0.000 2.584 41 S HA -0.081 4.393 4.470 0.007 0.000 0.270 41 S C 1.316 175.756 174.600 -0.266 0.000 1.346 41 S CA 0.148 58.304 58.200 -0.073 0.000 1.018 41 S CB 1.054 64.248 63.200 -0.010 0.000 0.899 41 S HN 0.613 nan 8.310 nan 0.000 0.542 42 N N 1.827 120.363 118.700 -0.274 0.000 2.166 42 N HA -0.168 4.576 4.740 0.007 0.000 0.186 42 N C 1.012 176.385 175.510 -0.229 0.000 1.019 42 N CA 1.926 54.774 53.050 -0.336 0.000 0.856 42 N CB -0.132 38.172 38.487 -0.305 0.000 0.993 42 N HN 0.724 nan 8.380 nan 0.000 0.426 43 D N -1.526 118.794 120.400 -0.133 0.000 2.355 43 D HA 0.033 4.678 4.640 0.007 0.000 0.218 43 D C 0.155 176.451 176.300 -0.008 0.000 1.004 43 D CA 0.064 54.022 54.000 -0.071 0.000 0.880 43 D CB -0.224 40.545 40.800 -0.052 0.000 0.911 43 D HN 0.082 nan 8.370 nan 0.000 0.528 44 S N -0.655 115.068 115.700 0.039 0.000 2.480 44 S HA 0.573 5.047 4.470 0.007 0.000 0.286 44 S C 1.117 175.875 174.600 0.264 0.000 1.180 44 S CA -0.320 57.964 58.200 0.139 0.000 1.075 44 S CB 1.274 64.590 63.200 0.194 0.000 0.996 44 S HN 0.220 nan 8.310 nan 0.000 0.487 45 A N 3.935 126.880 122.820 0.209 0.000 2.119 45 A HA 0.206 4.530 4.320 0.007 0.000 0.217 45 A C 1.255 179.028 177.584 0.314 0.000 1.153 45 A CA 1.236 53.419 52.037 0.244 0.000 0.692 45 A CB -0.700 18.373 19.000 0.121 0.000 0.799 45 A HN 0.965 nan 8.150 nan 0.000 0.458 46 T N -3.441 111.247 114.554 0.224 0.000 2.926 46 T HA 0.678 5.032 4.350 0.007 0.000 0.289 46 T C -0.419 174.168 174.700 -0.189 0.000 1.054 46 T CA -0.779 61.309 62.100 -0.021 0.000 1.015 46 T CB 1.164 70.023 68.868 -0.015 0.000 1.167 46 T HN 0.086 nan 8.240 nan 0.000 0.526 47 I N 2.338 122.654 120.570 -0.424 0.000 2.301 47 I HA 0.263 4.437 4.170 0.007 0.000 0.292 47 I C 0.656 176.832 176.117 0.098 0.000 1.046 47 I CA -0.466 60.634 61.300 -0.333 0.000 1.282 47 I CB 1.148 38.982 38.000 -0.277 0.000 1.409 47 I HN 0.625 nan 8.210 nan 0.000 0.484 48 S N 5.807 121.590 115.700 0.138 0.000 2.572 48 S HA 0.345 4.819 4.470 0.007 0.000 0.279 48 S C -0.324 174.456 174.600 0.301 0.000 1.341 48 S CA -0.212 58.055 58.200 0.113 0.000 1.043 48 S CB 0.332 63.574 63.200 0.069 0.000 0.887 48 S HN 0.207 nan 8.310 nan 0.000 0.516 49 F N 2.097 121.963 119.950 -0.139 0.000 2.385 49 F HA 0.271 4.802 4.527 0.007 0.000 0.360 49 F C 1.732 177.334 175.800 -0.329 0.000 1.122 49 F CA -1.591 56.215 58.000 -0.324 0.000 1.090 49 F CB 0.572 39.367 39.000 -0.342 0.000 1.150 49 F HN 0.650 nan 8.300 nan 0.000 0.472 50 T N -0.917 113.487 114.554 -0.251 0.000 3.107 50 T HA 0.190 4.544 4.350 0.007 0.000 0.249 50 T C 0.524 174.990 174.700 -0.390 0.000 1.096 50 T CA 0.158 62.094 62.100 -0.273 0.000 1.012 50 T CB 0.109 68.807 68.868 -0.282 0.000 0.977 50 T HN 0.166 nan 8.240 nan 0.000 0.527 51 K N 1.005 121.063 120.400 -0.571 0.000 2.443 51 K HA 0.403 4.727 4.320 0.007 0.000 0.251 51 K C -2.502 173.745 176.600 -0.589 0.000 0.972 51 K CA -2.368 53.460 56.287 -0.764 0.000 0.833 51 K CB 1.941 33.492 32.500 -1.582 0.000 1.317 51 K HN -0.281 nan 8.250 nan 0.000 0.441 52 P HA -0.105 nan 4.420 nan 0.000 0.218 52 P C 0.645 177.866 177.300 -0.131 0.000 1.149 52 P CA 1.246 64.243 63.100 -0.172 0.000 0.817 52 P CB 0.078 31.757 31.700 -0.034 0.000 0.785 53 W N -2.473 118.719 121.300 -0.179 0.000 3.316 53 W HA 0.397 5.061 4.660 0.007 0.000 0.327 53 W C 0.616 176.911 176.519 -0.373 0.000 1.232 53 W CA -0.219 56.989 57.345 -0.228 0.000 1.805 53 W CB -1.433 27.912 29.460 -0.192 0.000 1.090 53 W HN -0.169 nan 8.180 nan 0.000 0.654 54 S N 1.362 116.647 115.700 -0.692 0.000 2.488 54 S HA -0.277 4.197 4.470 0.007 0.000 0.246 54 S C 1.747 175.785 174.600 -0.937 0.000 0.992 54 S CA 1.709 59.313 58.200 -0.994 0.000 0.963 54 S CB -0.256 62.051 63.200 -1.487 0.000 0.754 54 S HN 0.431 nan 8.310 nan 0.000 0.519 55 Q N 0.039 119.343 119.800 -0.827 0.000 2.425 55 Q HA 0.185 4.529 4.340 0.007 0.000 0.204 55 Q C 1.470 177.443 176.000 -0.045 0.000 0.933 55 Q CA 0.537 56.025 55.803 -0.525 0.000 0.939 55 Q CB -0.131 28.416 28.738 -0.319 0.000 1.044 55 Q HN 0.506 nan 8.270 nan 0.000 0.513 56 G N 1.302 110.026 108.800 -0.127 0.000 2.601 56 G HA2 -0.369 3.595 3.960 0.007 0.000 0.306 56 G HA3 -0.369 3.595 3.960 0.007 0.000 0.306 56 G C 0.706 175.574 174.900 -0.053 0.000 1.172 56 G CA 0.638 45.633 45.100 -0.176 0.000 0.966 56 G HN 0.309 nan 8.290 nan 0.000 0.542 57 K N -0.003 120.403 120.400 0.010 0.000 2.474 57 K HA 0.352 4.676 4.320 0.007 0.000 0.202 57 K C 1.350 178.010 176.600 0.100 0.000 1.248 57 K CA -0.054 56.254 56.287 0.036 0.000 0.946 57 K CB 0.136 32.638 32.500 0.004 0.000 1.102 57 K HN 0.534 nan 8.250 nan 0.000 0.541 58 L N 3.234 124.572 121.223 0.191 0.000 2.593 58 L HA -0.084 4.260 4.340 0.007 0.000 0.287 58 L C 1.146 178.128 176.870 0.186 0.000 1.243 58 L CA 0.054 55.024 54.840 0.216 0.000 0.890 58 L CB -0.200 42.061 42.059 0.336 0.000 1.134 58 L HN 0.127 nan 8.230 nan 0.000 0.502 59 S N 1.930 117.720 115.700 0.149 0.000 2.606 59 S HA 0.096 4.570 4.470 0.007 0.000 0.257 59 S C 1.031 175.745 174.600 0.190 0.000 1.327 59 S CA -0.490 57.788 58.200 0.131 0.000 0.984 59 S CB 0.650 63.904 63.200 0.091 0.000 0.941 59 S HN 0.643 nan 8.310 nan 0.000 0.576 60 N N 1.004 119.799 118.700 0.159 0.000 2.104 60 N HA -0.172 4.572 4.740 0.007 0.000 0.190 60 N C 1.798 177.424 175.510 0.194 0.000 1.024 60 N CA 1.641 54.808 53.050 0.196 0.000 0.853 60 N CB -0.915 37.647 38.487 0.124 0.000 1.008 60 N HN 0.830 nan 8.380 nan 0.000 0.424 61 Q N 1.133 121.005 119.800 0.121 0.000 1.967 61 Q HA -0.247 4.098 4.340 0.007 0.000 0.210 61 Q C 1.765 177.815 176.000 0.083 0.000 1.005 61 Q CA 1.842 57.692 55.803 0.078 0.000 0.862 61 Q CB -0.229 28.539 28.738 0.049 0.000 0.939 61 Q HN 0.462 nan 8.270 nan 0.000 0.417 62 Q N -0.557 119.302 119.800 0.099 0.000 2.135 62 Q HA -0.196 4.148 4.340 0.007 0.000 0.204 62 Q C 1.869 177.929 176.000 0.101 0.000 0.981 62 Q CA 1.575 57.425 55.803 0.080 0.000 0.856 62 Q CB -0.431 28.366 28.738 0.099 0.000 0.902 62 Q HN 0.619 nan 8.270 nan 0.000 0.425 63 W N 1.728 123.043 121.300 0.024 0.000 2.354 63 W HA -0.231 4.433 4.660 0.007 0.000 0.315 63 W C 1.654 178.182 176.519 0.015 0.000 1.206 63 W CA 1.667 59.030 57.345 0.030 0.000 1.290 63 W CB 0.037 29.569 29.460 0.120 0.000 1.152 63 W HN 0.153 nan 8.180 nan 0.000 0.489 64 E N 1.054 121.265 120.200 0.017 0.000 2.153 64 E HA -0.233 4.121 4.350 0.007 0.000 0.194 64 E C 1.929 178.439 176.600 -0.150 0.000 0.988 64 E CA 1.636 57.982 56.400 -0.090 0.000 0.811 64 E CB -0.216 29.512 29.700 0.047 0.000 0.746 64 E HN -0.005 nan 8.360 nan 0.000 0.466 65 K N -0.154 120.169 120.400 -0.128 0.000 1.985 65 K HA -0.109 4.215 4.320 0.007 0.000 0.210 65 K C 1.897 178.366 176.600 -0.218 0.000 1.047 65 K CA 1.160 57.365 56.287 -0.136 0.000 0.932 65 K CB -0.659 31.776 32.500 -0.109 0.000 0.716 65 K HN 0.165 nan 8.250 nan 0.000 0.439 66 L N 1.239 122.265 121.223 -0.329 0.000 2.127 66 L HA -0.188 4.157 4.340 0.007 0.000 0.211 66 L C 2.360 178.911 176.870 -0.530 0.000 1.089 66 L CA 1.757 56.309 54.840 -0.479 0.000 0.757 66 L CB -0.458 41.278 42.059 -0.537 0.000 0.899 66 L HN 0.380 nan 8.230 nan 0.000 0.434 67 Q N -1.857 117.584 119.800 -0.599 0.000 2.123 67 Q HA -0.242 4.102 4.340 0.007 0.000 0.199 67 Q C 2.276 178.149 176.000 -0.211 0.000 0.966 67 Q CA 1.220 56.733 55.803 -0.483 0.000 0.845 67 Q CB -0.214 28.173 28.738 -0.584 0.000 0.907 67 Q HN 0.639 nan 8.270 nan 0.000 0.439 68 H N 0.274 119.211 119.070 -0.221 0.000 2.352 68 H HA -0.151 4.410 4.556 0.007 0.000 0.299 68 H C 1.981 177.256 175.328 -0.088 0.000 1.097 68 H CA 1.708 57.688 56.048 -0.112 0.000 1.311 68 H CB -0.062 29.641 29.762 -0.098 0.000 1.377 68 H HN 0.333 nan 8.280 nan 0.000 0.504 69 M N -0.235 119.324 119.600 -0.069 0.000 2.159 69 M HA -0.184 4.300 4.480 0.007 0.000 0.263 69 M C 1.640 177.866 176.300 -0.123 0.000 1.063 69 M CA 1.487 56.698 55.300 -0.148 0.000 1.110 69 M CB -0.308 32.081 32.600 -0.353 0.000 1.374 69 M HN 0.120 nan 8.290 nan 0.000 0.411 70 F N 0.805 120.733 119.950 -0.038 0.000 2.163 70 F HA -0.124 4.407 4.527 0.007 0.000 0.297 70 F C 2.516 178.505 175.800 0.315 0.000 1.094 70 F CA 1.271 59.351 58.000 0.133 0.000 1.290 70 F CB -0.910 38.069 39.000 -0.036 0.000 1.017 70 F HN 0.223 nan 8.300 nan 0.000 0.483 71 Q N -0.274 119.714 119.800 0.313 0.000 2.135 71 Q HA -0.172 4.172 4.340 0.007 0.000 0.204 71 Q C 2.334 178.397 176.000 0.106 0.000 0.981 71 Q CA 1.712 57.660 55.803 0.242 0.000 0.856 71 Q CB -0.336 28.403 28.738 0.003 0.000 0.902 71 Q HN 0.249 nan 8.270 nan 0.000 0.425 72 V N -0.341 119.590 119.914 0.027 0.000 2.323 72 V HA -0.247 3.877 4.120 0.007 0.000 0.244 72 V C 1.823 177.997 176.094 0.135 0.000 1.041 72 V CA 1.789 64.113 62.300 0.040 0.000 1.025 72 V CB -0.626 31.214 31.823 0.028 0.000 0.656 72 V HN 0.443 nan 8.190 nan 0.000 0.451 73 Y N 1.570 121.937 120.300 0.112 0.000 2.165 73 Y HA -0.283 4.271 4.550 0.007 0.000 0.286 73 Y C 2.683 178.703 175.900 0.200 0.000 1.155 73 Y CA 2.291 60.490 58.100 0.166 0.000 1.164 73 Y CB -0.343 38.240 38.460 0.205 0.000 0.978 73 Y HN 0.108 nan 8.280 nan 0.000 0.513 74 R N 0.270 120.732 120.500 -0.063 0.000 2.070 74 R HA -0.136 4.208 4.340 0.007 0.000 0.233 74 R C 2.335 178.551 176.300 -0.140 0.000 1.137 74 R CA 2.351 58.309 56.100 -0.237 0.000 0.945 74 R CB -0.673 29.539 30.300 -0.148 0.000 0.845 74 R HN 0.432 nan 8.270 nan 0.000 0.430 75 V N -1.725 118.156 119.914 -0.055 0.000 2.343 75 V HA -0.167 3.957 4.120 0.007 0.000 0.247 75 V C 2.081 178.165 176.094 -0.017 0.000 1.051 75 V CA 2.136 64.417 62.300 -0.033 0.000 1.036 75 V CB -0.813 31.001 31.823 -0.016 0.000 0.654 75 V HN 0.240 nan 8.190 nan 0.000 0.451 76 S N 0.368 116.061 115.700 -0.011 0.000 2.351 76 S HA -0.155 4.319 4.470 0.007 0.000 0.220 76 S C 1.644 176.241 174.600 -0.005 0.000 1.035 76 S CA 1.989 60.193 58.200 0.007 0.000 1.031 76 S CB -0.683 62.550 63.200 0.056 0.000 0.928 76 S HN 0.763 nan 8.310 nan 0.000 0.433 77 F N 2.238 122.047 119.950 -0.235 0.000 2.063 77 F HA -0.277 4.254 4.527 0.007 0.000 0.298 77 F C 2.422 178.192 175.800 -0.051 0.000 1.105 77 F CA 2.199 60.071 58.000 -0.214 0.000 1.215 77 F CB -1.096 37.589 39.000 -0.525 0.000 0.972 77 F HN 0.155 nan 8.300 nan 0.000 0.483 78 T N 0.875 115.494 114.554 0.108 0.000 2.622 78 T HA -0.279 4.075 4.350 0.007 0.000 0.266 78 T C 2.107 176.823 174.700 0.026 0.000 1.047 78 T CA 1.838 64.028 62.100 0.151 0.000 1.159 78 T CB -0.476 68.455 68.868 0.104 0.000 0.863 78 T HN 0.292 nan 8.240 nan 0.000 0.422 79 R N 0.783 121.276 120.500 -0.012 0.000 2.091 79 R HA -0.168 4.176 4.340 0.007 0.000 0.238 79 R C 1.810 178.056 176.300 -0.090 0.000 1.136 79 R CA 2.087 58.166 56.100 -0.035 0.000 0.959 79 R CB -0.367 29.919 30.300 -0.024 0.000 0.856 79 R HN 0.339 nan 8.270 nan 0.000 0.437 80 D N 0.429 120.752 120.400 -0.129 0.000 2.117 80 D HA -0.126 4.518 4.640 0.007 0.000 0.198 80 D C 1.905 178.056 176.300 -0.249 0.000 0.982 80 D CA 0.930 54.833 54.000 -0.161 0.000 0.828 80 D CB -0.109 40.599 40.800 -0.153 0.000 0.967 80 D HN 0.210 nan 8.370 nan 0.000 0.464 81 I N 1.042 121.373 120.570 -0.400 0.000 2.315 81 I HA -0.180 3.994 4.170 0.007 0.000 0.248 81 I C 2.210 178.026 176.117 -0.502 0.000 1.117 81 I CA 1.042 62.005 61.300 -0.562 0.000 1.404 81 I CB -0.740 36.691 38.000 -0.949 0.000 1.071 81 I HN 0.104 nan 8.210 nan 0.000 0.419 82 Q N 0.551 120.130 119.800 -0.369 0.000 2.135 82 Q HA -0.215 4.129 4.340 0.007 0.000 0.204 82 Q C 2.046 177.949 176.000 -0.161 0.000 0.981 82 Q CA 1.404 57.077 55.803 -0.217 0.000 0.856 82 Q CB -0.139 28.568 28.738 -0.051 0.000 0.902 82 Q HN 0.602 nan 8.270 nan 0.000 0.425 83 E N 0.281 120.394 120.200 -0.145 0.000 2.072 83 E HA -0.142 4.212 4.350 0.007 0.000 0.190 83 E C 2.050 178.574 176.600 -0.127 0.000 0.982 83 E CA 0.311 56.644 56.400 -0.111 0.000 0.803 83 E CB -0.068 29.579 29.700 -0.088 0.000 0.755 83 E HN 0.091 nan 8.360 nan 0.000 0.453 84 L N 1.023 122.150 121.223 -0.161 0.000 2.081 84 L HA -0.201 4.143 4.340 0.007 0.000 0.212 84 L C 2.198 178.966 176.870 -0.170 0.000 1.080 84 L CA 1.408 56.156 54.840 -0.153 0.000 0.754 84 L CB -0.434 41.521 42.059 -0.173 0.000 0.893 84 L HN -0.050 nan 8.230 nan 0.000 0.433 85 V N -0.481 119.317 119.914 -0.193 0.000 2.295 85 V HA -0.327 3.797 4.120 0.007 0.000 0.246 85 V C 2.535 178.546 176.094 -0.138 0.000 1.049 85 V CA 2.107 64.305 62.300 -0.171 0.000 1.024 85 V CB -0.672 31.053 31.823 -0.163 0.000 0.648 85 V HN 0.473 nan 8.190 nan 0.000 0.447 86 K N -0.636 119.697 120.400 -0.112 0.000 1.978 86 K HA -0.124 4.200 4.320 0.007 0.000 0.214 86 K C 1.251 177.793 176.600 -0.098 0.000 1.049 86 K CA 1.116 57.351 56.287 -0.087 0.000 0.939 86 K CB -0.164 32.296 32.500 -0.067 0.000 0.721 86 K HN 0.239 nan 8.250 nan 0.000 0.441 87 M N 1.799 121.339 119.600 -0.100 0.000 2.589 87 M HA 0.235 4.719 4.480 0.007 0.000 0.340 87 M C -0.967 175.256 176.300 -0.129 0.000 1.308 87 M CA 0.410 55.653 55.300 -0.094 0.000 1.332 87 M CB 0.136 32.695 32.600 -0.068 0.000 1.219 87 M HN 0.272 nan 8.290 nan 0.000 0.467 88 M N 0.498 119.992 119.600 -0.178 0.000 2.895 88 M HA 0.252 4.736 4.480 0.007 0.000 0.271 88 M C 0.069 176.136 176.300 -0.388 0.000 1.174 88 M CA 0.062 55.186 55.300 -0.294 0.000 0.816 88 M CB 2.035 34.395 32.600 -0.400 0.000 1.647 88 M HN 0.638 nan 8.290 nan 0.000 0.506 89 S N 0.878 116.190 115.700 -0.646 0.000 3.416 89 S HA -0.195 4.279 4.470 0.007 0.000 0.627 89 S C -2.072 172.350 174.600 -0.297 0.000 2.746 89 S CA 0.938 58.717 58.200 -0.703 0.000 3.896 89 S CB -2.442 60.290 63.200 -0.780 0.000 0.264 89 S HN 0.761 nan 8.310 nan 0.000 1.229 90 P HA 0.209 nan 4.420 nan 0.000 0.212 90 P C 0.105 177.324 177.300 -0.135 0.000 1.179 90 P CA 1.153 64.182 63.100 -0.119 0.000 0.898 90 P CB 0.145 31.803 31.700 -0.070 0.000 0.775 91 K N -0.341 119.973 120.400 -0.142 0.000 2.426 91 K HA 0.127 4.451 4.320 0.007 0.000 0.332 91 K C -1.200 175.334 176.600 -0.109 0.000 1.275 91 K CA -0.046 56.156 56.287 -0.141 0.000 1.121 91 K CB 1.040 33.482 32.500 -0.096 0.000 1.395 91 K HN 0.011 nan 8.250 nan 0.000 0.468 97 E N 6.408 126.626 120.200 0.029 0.000 2.244 97 E HA 0.629 4.983 4.350 0.007 0.000 0.260 97 E C -1.216 175.465 176.600 0.134 0.000 0.884 97 E CA -0.417 56.048 56.400 0.108 0.000 0.777 97 E CB 2.961 32.685 29.700 0.039 0.000 1.197 97 E HN 0.439 nan 8.360 nan 0.000 0.416 98 I N 1.786 122.537 120.570 0.301 0.000 2.646 98 I HA 0.325 4.499 4.170 0.007 0.000 0.299 98 I C -0.182 176.129 176.117 0.324 0.000 1.036 98 I CA -0.650 60.880 61.300 0.384 0.000 1.074 98 I CB 1.866 40.211 38.000 0.575 0.000 1.258 98 I HN 0.176 nan 8.210 nan 0.000 0.430 99 Q N 5.003 124.986 119.800 0.306 0.000 2.331 99 Q HA 0.632 4.976 4.340 0.007 0.000 0.272 99 Q C -1.721 174.438 176.000 0.266 0.000 1.062 99 Q CA -0.850 55.098 55.803 0.241 0.000 0.806 99 Q CB 3.328 32.188 28.738 0.202 0.000 1.312 99 Q HN 0.362 nan 8.270 nan 0.000 0.431 100 L N 1.047 122.400 121.223 0.217 0.000 2.346 100 L HA 0.566 4.910 4.340 0.007 0.000 0.276 100 L C -0.643 176.363 176.870 0.225 0.000 1.006 100 L CA -0.166 54.819 54.840 0.242 0.000 0.817 100 L CB 2.263 44.442 42.059 0.200 0.000 1.272 100 L HN 0.512 nan 8.230 nan 0.000 0.421 101 S N 2.565 118.438 115.700 0.290 0.000 2.707 101 S HA 0.911 5.386 4.470 0.007 0.000 0.312 101 S C -0.907 173.950 174.600 0.429 0.000 1.116 101 S CA -0.273 58.127 58.200 0.334 0.000 1.078 101 S CB 0.805 64.201 63.200 0.326 0.000 0.997 101 S HN 0.758 nan 8.310 nan 0.000 0.477 102 A N 3.316 126.284 122.820 0.247 0.000 2.454 102 A HA 1.053 5.377 4.320 0.007 0.000 0.302 102 A C 0.394 177.704 177.584 -0.458 0.000 1.079 102 A CA -0.177 51.821 52.037 -0.065 0.000 0.731 102 A CB 1.337 20.318 19.000 -0.032 0.000 1.299 102 A HN 1.746 nan 8.150 nan 0.000 0.413 103 G N -1.122 107.002 108.800 -1.128 0.000 2.373 103 G HA2 0.540 4.504 3.960 0.007 0.000 0.250 103 G HA3 0.540 4.504 3.960 0.007 0.000 0.250 103 G C -0.522 173.829 174.900 -0.916 0.000 1.304 103 G CA 0.415 45.067 45.100 -0.746 0.000 0.948 103 G HN 2.460 nan 8.290 nan 0.000 0.474 104 c N -1.689 116.838 118.600 -0.123 0.000 3.288 104 c HA 0.898 5.472 4.570 0.007 0.000 0.318 104 c C -1.040 173.235 174.090 0.307 0.000 1.356 104 c CA -1.121 55.295 56.329 0.145 0.000 1.359 104 c CB 1.416 43.974 42.510 0.081 0.000 1.688 104 c HN 0.952 nan 8.230 nan 0.000 0.467 105 E N 1.881 122.196 120.200 0.192 0.000 2.182 105 E HA 0.446 4.800 4.350 0.007 0.000 0.258 105 E C -0.661 175.663 176.600 -0.460 0.000 0.879 105 E CA -0.561 55.808 56.400 -0.051 0.000 0.754 105 E CB 1.497 31.172 29.700 -0.042 0.000 1.162 105 E HN 0.535 nan 8.360 nan 0.000 0.419 106 M N 1.967 121.373 119.600 -0.324 0.000 2.247 106 M HA 0.389 4.873 4.480 0.007 0.000 0.326 106 M C -0.531 175.481 176.300 -0.480 0.000 1.134 106 M CA -0.146 54.993 55.300 -0.269 0.000 1.136 106 M CB -0.369 32.216 32.600 -0.026 0.000 1.454 106 M HN 0.473 nan 8.290 nan 0.000 0.467 107 Y N -0.567 119.789 120.300 0.093 0.000 2.625 107 Y HA 0.349 4.903 4.550 0.007 0.000 0.338 107 Y C -1.640 174.291 175.900 0.051 0.000 1.123 107 Y CA -1.614 56.526 58.100 0.066 0.000 1.046 107 Y CB 0.144 38.640 38.460 0.060 0.000 1.299 107 Y HN 0.457 nan 8.280 nan 0.000 0.464 108 P HA -0.180 nan 4.420 nan 0.000 0.219 108 P C 0.690 178.047 177.300 0.094 0.000 1.158 108 P CA 2.224 65.396 63.100 0.120 0.000 0.895 108 P CB 0.043 31.795 31.700 0.087 0.000 0.792 109 G N -0.461 108.401 108.800 0.102 0.000 4.420 109 G HA2 0.104 4.068 3.960 0.007 0.000 0.299 109 G HA3 0.104 4.068 3.960 0.007 0.000 0.299 109 G C 0.083 175.029 174.900 0.078 0.000 1.343 109 G CA -0.402 44.741 45.100 0.071 0.000 1.272 109 G HN 0.141 nan 8.290 nan 0.000 0.610 110 N N -0.844 117.904 118.700 0.080 0.000 2.696 110 N HA -0.213 4.531 4.740 0.007 0.000 0.249 110 N C 0.713 176.280 175.510 0.096 0.000 1.090 110 N CA 0.917 54.008 53.050 0.069 0.000 0.716 110 N CB -0.831 37.680 38.487 0.041 0.000 1.020 110 N HN 0.687 nan 8.380 nan 0.000 0.548 111 A N 0.288 123.204 122.820 0.160 0.000 2.282 111 A HA 0.790 5.114 4.320 0.007 0.000 0.319 111 A C 0.480 178.248 177.584 0.307 0.000 1.121 111 A CA 0.178 52.345 52.037 0.216 0.000 0.836 111 A CB 1.246 20.378 19.000 0.220 0.000 1.146 111 A HN 0.428 nan 8.150 nan 0.000 0.494 112 S N 0.024 115.903 115.700 0.297 0.000 2.567 112 S HA 0.567 5.041 4.470 0.007 0.000 0.270 112 S C -1.250 173.530 174.600 0.300 0.000 1.152 112 S CA -0.825 57.534 58.200 0.265 0.000 0.835 112 S CB 1.434 64.694 63.200 0.100 0.000 1.115 112 S HN 0.761 nan 8.310 nan 0.000 0.459 113 E N 0.795 121.205 120.200 0.350 0.000 2.165 113 E HA 0.569 4.923 4.350 0.007 0.000 0.266 113 E C -0.814 175.986 176.600 0.332 0.000 0.889 113 E CA -0.412 56.192 56.400 0.340 0.000 0.756 113 E CB 1.628 31.576 29.700 0.413 0.000 1.131 113 E HN 0.622 nan 8.360 nan 0.000 0.411 114 S N 2.784 118.628 115.700 0.239 0.000 2.652 114 S HA 0.609 5.083 4.470 0.007 0.000 0.270 114 S C -0.722 174.055 174.600 0.296 0.000 1.243 114 S CA -0.475 57.813 58.200 0.146 0.000 0.999 114 S CB 0.362 63.578 63.200 0.028 0.000 0.973 114 S HN 0.444 nan 8.310 nan 0.000 0.544 115 F N 0.154 120.183 119.950 0.132 0.000 2.693 115 F HA 0.812 5.343 4.527 0.007 0.000 0.309 115 F C -1.700 174.075 175.800 -0.041 0.000 1.129 115 F CA -1.427 56.606 58.000 0.056 0.000 0.948 115 F CB 1.178 40.224 39.000 0.077 0.000 1.315 115 F HN 0.390 nan 8.300 nan 0.000 0.447 116 L N 3.426 124.654 121.223 0.009 0.000 2.710 116 L HA 0.540 4.884 4.340 0.007 0.000 0.262 116 L C -2.199 174.667 176.870 -0.007 0.000 0.940 116 L CA -0.318 54.555 54.840 0.054 0.000 0.944 116 L CB 1.432 43.531 42.059 0.067 0.000 1.348 116 L HN 0.862 nan 8.230 nan 0.000 0.425 117 H N 4.000 123.328 119.070 0.430 0.000 2.637 117 H HA 0.789 5.349 4.556 0.007 0.000 0.363 117 H C -1.051 174.536 175.328 0.433 0.000 1.131 117 H CA -0.674 55.640 56.048 0.443 0.000 1.183 117 H CB 2.655 32.521 29.762 0.173 0.000 1.637 117 H HN 0.440 nan 8.280 nan 0.000 0.531 118 V N 1.529 121.816 119.914 0.622 0.000 2.495 118 V HA 0.621 4.745 4.120 0.007 0.000 0.298 118 V C 0.111 176.490 176.094 0.476 0.000 1.031 118 V CA -0.837 61.754 62.300 0.485 0.000 0.871 118 V CB 1.529 33.607 31.823 0.425 0.000 0.988 118 V HN 0.923 nan 8.190 nan 0.000 0.432 119 A N 4.421 127.482 122.820 0.400 0.000 2.342 119 A HA 0.860 5.184 4.320 0.007 0.000 0.323 119 A C -1.240 176.569 177.584 0.375 0.000 1.125 119 A CA -0.435 51.818 52.037 0.360 0.000 0.785 119 A CB 1.026 20.196 19.000 0.284 0.000 1.221 119 A HN 0.834 nan 8.150 nan 0.000 0.463 120 F N 2.358 122.415 119.950 0.179 0.000 2.449 120 F HA 0.429 4.960 4.527 0.007 0.000 0.342 120 F C 0.502 176.396 175.800 0.156 0.000 1.127 120 F CA -0.160 57.944 58.000 0.174 0.000 0.975 120 F CB 1.368 40.462 39.000 0.156 0.000 1.146 120 F HN 0.711 nan 8.300 nan 0.000 0.444 121 Q N 4.145 123.765 119.800 -0.300 0.000 2.481 121 Q HA -0.218 4.126 4.340 0.007 0.000 0.272 121 Q C 1.010 176.997 176.000 -0.021 0.000 1.157 121 Q CA 1.248 56.915 55.803 -0.227 0.000 0.935 121 Q CB -2.145 26.402 28.738 -0.319 0.000 1.338 121 Q HN 1.555 nan 8.270 nan 0.000 0.494 122 G N -0.474 108.355 108.800 0.048 0.000 2.179 122 G HA2 -0.350 3.615 3.960 0.007 0.000 0.260 122 G HA3 -0.350 3.615 3.960 0.007 0.000 0.260 122 G C 0.026 174.994 174.900 0.113 0.000 0.977 122 G CA 0.681 45.830 45.100 0.081 0.000 0.641 122 G HN 0.332 nan 8.290 nan 0.000 0.533 123 K N -0.155 120.335 120.400 0.150 0.000 2.292 123 K HA 0.511 4.835 4.320 0.007 0.000 0.257 123 K C -0.323 176.422 176.600 0.242 0.000 0.940 123 K CA -1.192 55.199 56.287 0.173 0.000 0.811 123 K CB 0.988 33.574 32.500 0.142 0.000 1.120 123 K HN 0.103 nan 8.250 nan 0.000 0.428 124 Y N 4.725 125.078 120.300 0.088 0.000 2.650 124 Y HA 0.030 4.584 4.550 0.007 0.000 0.331 124 Y C 0.424 176.376 175.900 0.087 0.000 1.165 124 Y CA 0.355 58.509 58.100 0.090 0.000 1.473 124 Y CB 0.401 38.877 38.460 0.025 0.000 1.224 124 Y HN 0.368 nan 8.280 nan 0.000 0.533 125 V N 3.433 123.295 119.914 -0.087 0.000 3.229 125 V HA 0.373 4.497 4.120 0.007 0.000 0.239 125 V C -0.136 175.830 176.094 -0.214 0.000 1.390 125 V CA 0.203 62.389 62.300 -0.190 0.000 1.231 125 V CB 0.092 31.878 31.823 -0.061 0.000 1.025 125 V HN 0.378 nan 8.190 nan 0.000 0.461 126 V N 2.335 122.240 119.914 -0.014 0.000 2.876 126 V HA 0.740 4.865 4.120 0.007 0.000 0.312 126 V C -0.605 175.728 176.094 0.398 0.000 1.085 126 V CA -0.657 61.730 62.300 0.145 0.000 0.945 126 V CB 2.191 34.153 31.823 0.231 0.000 1.017 126 V HN 0.839 nan 8.190 nan 0.000 0.428 127 R N 2.358 123.114 120.500 0.427 0.000 2.808 127 R HA 0.715 5.059 4.340 0.007 0.000 0.272 127 R C -1.586 174.973 176.300 0.430 0.000 0.995 127 R CA -0.712 55.703 56.100 0.526 0.000 0.917 127 R CB 1.953 32.603 30.300 0.583 0.000 1.217 127 R HN 0.492 nan 8.270 nan 0.000 0.471 128 F N 2.317 122.339 119.950 0.119 0.000 2.410 128 F HA 0.456 4.987 4.527 0.007 0.000 0.349 128 F C -1.036 174.820 175.800 0.093 0.000 1.117 128 F CA -0.218 57.667 58.000 -0.192 0.000 1.104 128 F CB 1.082 39.642 39.000 -0.733 0.000 1.122 128 F HN 0.538 nan 8.300 nan 0.000 0.483 129 W N 8.386 129.317 121.300 -0.615 0.000 2.830 129 W HA 0.419 5.083 4.660 0.007 0.000 0.335 129 W C 0.269 176.544 176.519 -0.407 0.000 1.043 129 W CA -0.137 57.030 57.345 -0.296 0.000 1.239 129 W CB 1.725 31.116 29.460 -0.114 0.000 1.378 129 W HN 0.939 nan 8.180 nan 0.000 0.456 130 G N 2.838 111.160 108.800 -0.797 0.000 3.729 130 G HA2 -0.444 3.520 3.960 0.007 0.000 0.327 130 G HA3 -0.444 3.520 3.960 0.007 0.000 0.327 130 G C 0.712 175.411 174.900 -0.335 0.000 1.293 130 G CA 2.258 47.015 45.100 -0.571 0.000 1.011 130 G HN 1.039 nan 8.290 nan 0.000 0.673 131 T N -2.675 111.630 114.554 -0.415 0.000 2.993 131 T HA 0.579 4.933 4.350 0.007 0.000 0.260 131 T C 0.774 175.259 174.700 -0.359 0.000 0.939 131 T CA 1.395 63.367 62.100 -0.212 0.000 0.886 131 T CB 0.315 69.123 68.868 -0.099 0.000 1.209 131 T HN 2.008 nan 8.240 nan 0.000 0.518 132 S N -0.397 114.910 115.700 -0.654 0.000 2.599 132 S HA 0.707 5.181 4.470 0.007 0.000 0.294 132 S C -1.176 172.996 174.600 -0.713 0.000 1.094 132 S CA -1.121 56.800 58.200 -0.466 0.000 0.931 132 S CB 1.041 64.171 63.200 -0.115 0.000 1.093 132 S HN 0.406 nan 8.310 nan 0.000 0.488 133 W N 1.080 122.291 121.300 -0.149 0.000 2.150 133 W HA 0.477 5.141 4.660 0.007 0.000 0.341 133 W C 0.576 177.089 176.519 -0.010 0.000 1.276 133 W CA -0.063 57.295 57.345 0.021 0.000 1.238 133 W CB 0.413 29.969 29.460 0.160 0.000 1.128 133 W HN 0.595 nan 8.180 nan 0.000 0.581 134 Q N 1.395 121.370 119.800 0.292 0.000 2.334 134 Q HA 0.145 4.489 4.340 0.007 0.000 0.249 134 Q C -0.768 175.294 176.000 0.104 0.000 0.909 134 Q CA -0.619 55.270 55.803 0.144 0.000 0.823 134 Q CB 1.954 30.750 28.738 0.097 0.000 1.353 134 Q HN 0.261 nan 8.270 nan 0.000 0.433 135 T N 2.008 116.580 114.554 0.031 0.000 2.866 135 T HA 0.084 4.439 4.350 0.007 0.000 0.293 135 T C 0.468 175.113 174.700 -0.092 0.000 1.005 135 T CA 0.040 62.103 62.100 -0.062 0.000 1.162 135 T CB -0.003 68.806 68.868 -0.097 0.000 0.968 135 T HN 0.395 nan 8.240 nan 0.000 0.530 136 V N 3.888 123.698 119.914 -0.173 0.000 2.834 136 V HA 0.514 4.638 4.120 0.007 0.000 0.301 136 V C -2.404 173.587 176.094 -0.172 0.000 1.066 136 V CA -2.507 59.663 62.300 -0.216 0.000 1.052 136 V CB 0.245 31.792 31.823 -0.460 0.000 1.021 136 V HN 0.551 nan 8.190 nan 0.000 0.480 137 P HA 0.359 nan 4.420 nan 0.000 0.264 137 P C 0.873 178.119 177.300 -0.091 0.000 1.193 137 P CA 1.525 64.570 63.100 -0.091 0.000 0.763 137 P CB 0.693 32.355 31.700 -0.065 0.000 0.810 138 G N 1.635 110.386 108.800 -0.081 0.000 2.176 138 G HA2 -0.114 3.850 3.960 0.007 0.000 0.232 138 G HA3 -0.114 3.850 3.960 0.007 0.000 0.232 138 G C 0.434 175.282 174.900 -0.087 0.000 0.986 138 G CA -0.061 44.999 45.100 -0.067 0.000 0.643 138 G HN 0.840 nan 8.290 nan 0.000 0.522 139 A N 0.587 123.327 122.820 -0.134 0.000 2.366 139 A HA 0.692 5.016 4.320 0.007 0.000 0.249 139 A C -1.430 176.013 177.584 -0.235 0.000 1.084 139 A CA -0.529 51.396 52.037 -0.187 0.000 0.794 139 A CB -0.084 18.771 19.000 -0.241 0.000 1.034 139 A HN 0.208 nan 8.150 nan 0.000 0.491 140 P HA 0.085 nan 4.420 nan 0.000 0.267 140 P C 0.962 177.938 177.300 -0.541 0.000 1.205 140 P CA 0.472 63.307 63.100 -0.442 0.000 0.765 140 P CB 0.770 32.058 31.700 -0.688 0.000 0.828 141 S N 3.196 118.738 115.700 -0.262 0.000 2.380 141 S HA -0.206 4.268 4.470 0.007 0.000 0.229 141 S C 1.627 176.135 174.600 -0.154 0.000 1.043 141 S CA 1.046 59.154 58.200 -0.153 0.000 1.038 141 S CB -1.316 61.874 63.200 -0.016 0.000 0.872 141 S HN 0.722 nan 8.310 nan 0.000 0.456 142 W N 0.557 121.822 121.300 -0.058 0.000 2.632 142 W HA 0.183 4.847 4.660 0.007 0.000 0.248 142 W C 1.193 177.652 176.519 -0.100 0.000 1.259 142 W CA -0.266 57.035 57.345 -0.072 0.000 1.288 142 W CB -0.773 28.642 29.460 -0.076 0.000 1.136 142 W HN 0.262 nan 8.180 nan 0.000 0.640 143 L N 1.802 122.704 121.223 -0.534 0.000 2.313 143 L HA -0.063 4.281 4.340 0.007 0.000 0.214 143 L C 2.111 178.866 176.870 -0.190 0.000 1.119 143 L CA 1.621 56.196 54.840 -0.442 0.000 0.809 143 L CB -0.823 40.816 42.059 -0.701 0.000 0.933 143 L HN -0.217 nan 8.230 nan 0.000 0.449 144 D N -0.588 119.723 120.400 -0.147 0.000 2.106 144 D HA -0.244 4.400 4.640 0.007 0.000 0.191 144 D C 2.083 178.365 176.300 -0.030 0.000 0.997 144 D CA 1.503 55.459 54.000 -0.074 0.000 0.834 144 D CB -0.140 40.628 40.800 -0.053 0.000 0.956 144 D HN 0.209 nan 8.370 nan 0.000 0.448 145 L N 1.375 122.595 121.223 -0.005 0.000 1.976 145 L HA -0.065 4.279 4.340 0.007 0.000 0.209 145 L C -1.027 175.843 176.870 0.001 0.000 1.071 145 L CA 1.990 56.836 54.840 0.010 0.000 0.746 145 L CB -1.733 40.343 42.059 0.027 0.000 0.890 145 L HN -0.070 nan 8.230 nan 0.000 0.432 146 P HA -0.218 nan 4.420 nan 0.000 0.216 146 P C 2.085 179.352 177.300 -0.055 0.000 1.157 146 P CA 1.729 64.812 63.100 -0.028 0.000 0.880 146 P CB -0.218 31.467 31.700 -0.025 0.000 0.791 147 I N -0.745 119.790 120.570 -0.058 0.000 2.454 147 I HA -0.180 3.994 4.170 0.007 0.000 0.254 147 I C 2.224 178.355 176.117 0.024 0.000 1.156 147 I CA 1.454 62.730 61.300 -0.040 0.000 1.433 147 I CB -1.039 36.952 38.000 -0.016 0.000 1.082 147 I HN 0.092 nan 8.210 nan 0.000 0.432 148 K N 0.829 121.241 120.400 0.020 0.000 2.076 148 K HA -0.114 4.211 4.320 0.007 0.000 0.204 148 K C 2.210 178.835 176.600 0.041 0.000 1.051 148 K CA 1.327 57.639 56.287 0.041 0.000 0.949 148 K CB 0.101 32.619 32.500 0.029 0.000 0.726 148 K HN 0.260 nan 8.250 nan 0.000 0.443 149 V N 0.455 120.379 119.914 0.017 0.000 2.295 149 V HA -0.223 3.901 4.120 0.007 0.000 0.246 149 V C 2.112 178.222 176.094 0.026 0.000 1.049 149 V CA 1.686 63.996 62.300 0.016 0.000 1.024 149 V CB -0.752 31.070 31.823 -0.002 0.000 0.648 149 V HN 0.287 nan 8.190 nan 0.000 0.447 150 L N 1.774 122.994 121.223 -0.005 0.000 2.079 150 L HA -0.118 4.226 4.340 0.007 0.000 0.210 150 L C 2.228 179.179 176.870 0.135 0.000 1.081 150 L CA 2.272 57.105 54.840 -0.012 0.000 0.752 150 L CB -1.488 40.443 42.059 -0.213 0.000 0.896 150 L HN 0.410 nan 8.230 nan 0.000 0.433 151 N N -0.211 118.598 118.700 0.183 0.000 2.573 151 N HA -0.022 4.722 4.740 0.007 0.000 0.187 151 N C 1.634 177.246 175.510 0.170 0.000 1.107 151 N CA 0.979 54.186 53.050 0.263 0.000 0.918 151 N CB -0.069 38.553 38.487 0.225 0.000 0.966 151 N HN 0.567 nan 8.380 nan 0.000 0.448 152 A N -0.112 122.779 122.820 0.118 0.000 2.072 152 A HA -0.052 4.272 4.320 0.007 0.000 0.216 152 A C 0.790 178.430 177.584 0.093 0.000 1.156 152 A CA 0.298 52.387 52.037 0.087 0.000 0.701 152 A CB -0.053 18.982 19.000 0.059 0.000 0.816 152 A HN 0.131 nan 8.150 nan 0.000 0.458 153 D N -0.162 120.307 120.400 0.115 0.000 2.435 153 D HA 0.218 4.862 4.640 0.007 0.000 0.230 153 D C 0.935 177.321 176.300 0.144 0.000 1.215 153 D CA -0.146 53.923 54.000 0.115 0.000 0.947 153 D CB 0.866 41.736 40.800 0.116 0.000 1.048 153 D HN 0.273 nan 8.370 nan 0.000 0.512 154 Q N 2.891 122.757 119.800 0.109 0.000 2.230 154 Q HA 0.024 4.368 4.340 0.007 0.000 0.202 154 Q C 1.893 177.946 176.000 0.088 0.000 0.963 154 Q CA 1.737 57.602 55.803 0.104 0.000 0.866 154 Q CB -0.319 28.462 28.738 0.072 0.000 0.931 154 Q HN 0.550 nan 8.270 nan 0.000 0.452 155 G N -0.585 108.260 108.800 0.074 0.000 2.446 155 G HA2 -0.280 3.684 3.960 0.007 0.000 0.217 155 G HA3 -0.280 3.684 3.960 0.007 0.000 0.217 155 G C 1.438 176.373 174.900 0.059 0.000 1.168 155 G CA 1.326 46.458 45.100 0.053 0.000 0.771 155 G HN 0.444 nan 8.290 nan 0.000 0.551 156 T N 0.289 114.906 114.554 0.105 0.000 2.962 156 T HA -0.076 4.278 4.350 0.007 0.000 0.270 156 T C 2.627 177.394 174.700 0.112 0.000 1.088 156 T CA 1.544 63.723 62.100 0.131 0.000 1.127 156 T CB -0.154 68.849 68.868 0.224 0.000 0.883 156 T HN 0.380 nan 8.240 nan 0.000 0.493 157 S N 0.803 116.591 115.700 0.146 0.000 2.395 157 S HA 0.119 4.593 4.470 0.007 0.000 0.225 157 S C 2.396 177.007 174.600 0.020 0.000 1.027 157 S CA 0.943 59.224 58.200 0.134 0.000 0.965 157 S CB -0.348 62.999 63.200 0.246 0.000 0.812 157 S HN 0.464 nan 8.310 nan 0.000 0.482 158 A N 0.930 123.764 122.820 0.022 0.000 1.877 158 A HA -0.018 4.306 4.320 0.007 0.000 0.216 158 A C 2.372 179.912 177.584 -0.073 0.000 1.186 158 A CA 2.216 54.243 52.037 -0.017 0.000 0.620 158 A CB -1.683 17.315 19.000 -0.004 0.000 0.822 158 A HN 0.566 nan 8.150 nan 0.000 0.443 159 T N -0.268 114.241 114.554 -0.075 0.000 2.635 159 T HA -0.155 4.200 4.350 0.007 0.000 0.267 159 T C 1.847 176.426 174.700 -0.202 0.000 1.040 159 T CA 1.818 63.845 62.100 -0.121 0.000 1.156 159 T CB -0.465 68.346 68.868 -0.095 0.000 0.863 159 T HN 0.136 nan 8.240 nan 0.000 0.430 160 V N 1.233 120.977 119.914 -0.283 0.000 2.626 160 V HA -0.169 3.955 4.120 0.007 0.000 0.252 160 V C 2.518 178.307 176.094 -0.508 0.000 1.067 160 V CA 1.588 63.587 62.300 -0.500 0.000 1.081 160 V CB -0.604 30.670 31.823 -0.915 0.000 0.686 160 V HN 0.518 nan 8.190 nan 0.000 0.468 161 Q N -1.115 118.474 119.800 -0.353 0.000 2.123 161 Q HA -0.123 4.221 4.340 0.007 0.000 0.199 161 Q C 2.256 178.174 176.000 -0.137 0.000 0.966 161 Q CA 1.441 57.135 55.803 -0.181 0.000 0.845 161 Q CB -0.178 28.530 28.738 -0.050 0.000 0.907 161 Q HN 0.553 nan 8.270 nan 0.000 0.439 162 M N 0.071 119.590 119.600 -0.135 0.000 2.117 162 M HA -0.192 4.292 4.480 0.007 0.000 0.262 162 M C 1.929 178.156 176.300 -0.122 0.000 1.065 162 M CA 1.471 56.704 55.300 -0.111 0.000 1.114 162 M CB -0.136 32.398 32.600 -0.111 0.000 1.361 162 M HN 0.181 nan 8.290 nan 0.000 0.408 163 L N -0.630 120.496 121.223 -0.163 0.000 2.093 163 L HA -0.180 4.164 4.340 0.007 0.000 0.208 163 L C 2.229 179.032 176.870 -0.112 0.000 1.085 163 L CA 0.998 55.749 54.840 -0.149 0.000 0.755 163 L CB -0.528 41.419 42.059 -0.185 0.000 0.904 163 L HN 0.328 nan 8.230 nan 0.000 0.435 164 L N -0.730 120.410 121.223 -0.139 0.000 2.034 164 L HA -0.099 4.245 4.340 0.007 0.000 0.203 164 L C 2.299 179.132 176.870 -0.061 0.000 1.074 164 L CA 0.960 55.737 54.840 -0.105 0.000 0.748 164 L CB -0.588 41.397 42.059 -0.123 0.000 0.905 164 L HN 0.238 nan 8.230 nan 0.000 0.439 165 N N -0.061 118.600 118.700 -0.064 0.000 2.120 165 N HA -0.161 4.584 4.740 0.007 0.000 0.188 165 N C 1.231 176.723 175.510 -0.031 0.000 1.024 165 N CA 1.480 54.505 53.050 -0.042 0.000 0.852 165 N CB -0.165 38.294 38.487 -0.047 0.000 1.003 165 N HN 0.320 nan 8.380 nan 0.000 0.424 166 D N -1.445 118.930 120.400 -0.042 0.000 3.012 166 D HA 0.128 4.772 4.640 0.007 0.000 0.284 166 D C 1.680 177.968 176.300 -0.021 0.000 1.259 166 D CA 0.895 54.877 54.000 -0.030 0.000 1.036 166 D CB -0.149 40.627 40.800 -0.040 0.000 1.167 166 D HN -0.001 nan 8.370 nan 0.000 0.429 167 T N -0.065 114.468 114.554 -0.035 0.000 2.708 167 T HA -0.209 4.146 4.350 0.007 0.000 0.266 167 T C 2.118 176.831 174.700 0.022 0.000 1.037 167 T CA 0.964 63.053 62.100 -0.019 0.000 1.146 167 T CB -0.748 68.077 68.868 -0.071 0.000 0.865 167 T HN 0.247 nan 8.240 nan 0.000 0.435 168 c N 2.193 120.798 118.600 0.009 0.000 2.386 168 c HA -0.078 4.497 4.570 0.007 0.000 0.279 168 c C -0.246 173.839 174.090 -0.009 0.000 1.208 168 c CA 1.169 57.512 56.329 0.024 0.000 1.747 168 c CB -1.310 41.215 42.510 0.026 0.000 2.046 168 c HN 0.408 nan 8.230 nan 0.000 0.453 169 P HA -0.079 nan 4.420 nan 0.000 0.215 169 P C 1.745 179.031 177.300 -0.023 0.000 1.157 169 P CA 1.170 64.261 63.100 -0.014 0.000 0.868 169 P CB -0.304 31.400 31.700 0.006 0.000 0.788 170 L N -1.352 119.875 121.223 0.007 0.000 1.978 170 L HA -0.200 4.144 4.340 0.007 0.000 0.218 170 L C 2.387 179.282 176.870 0.042 0.000 1.075 170 L CA 1.931 56.786 54.840 0.024 0.000 0.767 170 L CB -1.273 40.810 42.059 0.041 0.000 0.890 170 L HN -0.139 nan 8.230 nan 0.000 0.434 171 F N -1.169 118.716 119.950 -0.108 0.000 2.102 171 F HA -0.250 4.282 4.527 0.007 0.000 0.298 171 F C 2.189 177.865 175.800 -0.206 0.000 1.105 171 F CA 1.847 59.770 58.000 -0.127 0.000 1.239 171 F CB -0.139 38.778 39.000 -0.138 0.000 0.991 171 F HN -0.087 nan 8.300 nan 0.000 0.474 172 V N 0.940 120.647 119.914 -0.344 0.000 2.407 172 V HA -0.296 3.828 4.120 0.007 0.000 0.248 172 V C 2.390 178.287 176.094 -0.329 0.000 1.055 172 V CA 2.021 64.031 62.300 -0.484 0.000 1.049 172 V CB -0.722 30.875 31.823 -0.377 0.000 0.662 172 V HN 0.298 nan 8.190 nan 0.000 0.455 173 R N 0.091 120.468 120.500 -0.205 0.000 2.096 173 R HA -0.173 4.171 4.340 0.007 0.000 0.240 173 R C 2.490 178.669 176.300 -0.200 0.000 1.139 173 R CA 1.713 57.718 56.100 -0.158 0.000 0.952 173 R CB -0.993 29.254 30.300 -0.089 0.000 0.854 173 R HN 0.601 nan 8.270 nan 0.000 0.436 174 G N 1.116 109.787 108.800 -0.214 0.000 2.440 174 G HA2 -0.245 3.719 3.960 0.007 0.000 0.218 174 G HA3 -0.245 3.719 3.960 0.007 0.000 0.218 174 G C 1.460 176.177 174.900 -0.306 0.000 1.154 174 G CA 0.627 45.594 45.100 -0.221 0.000 0.767 174 G HN 0.152 nan 8.290 nan 0.000 0.552 175 L N -0.184 120.777 121.223 -0.437 0.000 2.046 175 L HA -0.009 4.336 4.340 0.007 0.000 0.208 175 L C 2.895 179.468 176.870 -0.494 0.000 1.077 175 L CA 0.549 55.150 54.840 -0.399 0.000 0.747 175 L CB -0.406 41.427 42.059 -0.376 0.000 0.896 175 L HN 0.171 nan 8.230 nan 0.000 0.432 176 L N -0.464 120.504 121.223 -0.424 0.000 2.079 176 L HA -0.237 4.107 4.340 0.007 0.000 0.210 176 L C 2.633 179.271 176.870 -0.386 0.000 1.081 176 L CA 1.400 55.982 54.840 -0.430 0.000 0.752 176 L CB -0.412 41.464 42.059 -0.304 0.000 0.896 176 L HN 0.353 nan 8.230 nan 0.000 0.433 177 E N 0.134 120.152 120.200 -0.303 0.000 2.033 177 E HA -0.187 4.167 4.350 0.007 0.000 0.189 177 E C 2.284 178.701 176.600 -0.306 0.000 0.979 177 E CA 0.954 57.208 56.400 -0.243 0.000 0.802 177 E CB -0.036 29.566 29.700 -0.164 0.000 0.763 177 E HN 0.390 nan 8.360 nan 0.000 0.449 178 A N 0.655 123.285 122.820 -0.316 0.000 1.917 178 A HA -0.139 4.185 4.320 0.007 0.000 0.219 178 A C 2.240 179.457 177.584 -0.611 0.000 1.182 178 A CA 1.870 53.734 52.037 -0.289 0.000 0.633 178 A CB -0.963 17.959 19.000 -0.131 0.000 0.819 178 A HN 0.425 nan 8.150 nan 0.000 0.448 179 G N -1.362 106.715 108.800 -1.204 0.000 3.141 179 G HA2 0.088 4.052 3.960 0.007 0.000 0.218 179 G HA3 0.088 4.052 3.960 0.007 0.000 0.218 179 G C 1.184 175.487 174.900 -0.996 0.000 1.170 179 G CA 0.626 44.417 45.100 -2.181 0.000 0.769 179 G HN 0.564 nan 8.290 nan 0.000 0.546 180 K N 1.520 121.571 120.400 -0.581 0.000 2.052 180 K HA -0.253 4.071 4.320 0.007 0.000 0.215 180 K C 2.761 179.240 176.600 -0.202 0.000 1.053 180 K CA 2.159 58.253 56.287 -0.322 0.000 0.934 180 K CB -0.153 32.220 32.500 -0.212 0.000 0.717 180 K HN 0.435 nan 8.250 nan 0.000 0.450 181 S N 0.343 115.943 115.700 -0.167 0.000 2.399 181 S HA -0.149 4.325 4.470 0.007 0.000 0.231 181 S C 1.583 176.171 174.600 -0.019 0.000 1.022 181 S CA 1.406 59.569 58.200 -0.062 0.000 0.983 181 S CB -0.260 62.918 63.200 -0.036 0.000 0.803 181 S HN 0.294 nan 8.310 nan 0.000 0.480 182 D N 1.922 122.303 120.400 -0.031 0.000 2.097 182 D HA 0.051 4.696 4.640 0.007 0.000 0.197 182 D C 1.990 178.329 176.300 0.065 0.000 0.984 182 D CA 1.011 55.049 54.000 0.064 0.000 0.826 182 D CB -0.273 40.702 40.800 0.291 0.000 0.973 182 D HN 0.396 nan 8.370 nan 0.000 0.460 183 L N 0.417 121.648 121.223 0.013 0.000 2.217 183 L HA -0.007 4.337 4.340 0.007 0.000 0.211 183 L C 1.251 178.265 176.870 0.240 0.000 1.107 183 L CA 0.892 55.819 54.840 0.145 0.000 0.783 183 L CB -0.307 41.741 42.059 -0.019 0.000 0.919 183 L HN -0.045 nan 8.230 nan 0.000 0.442 184 E N 1.008 121.286 120.200 0.129 0.000 2.437 184 E HA 0.042 4.396 4.350 0.007 0.000 0.195 184 E C 0.143 176.839 176.600 0.160 0.000 1.029 184 E CA -0.243 56.243 56.400 0.143 0.000 0.948 184 E CB 0.267 30.009 29.700 0.069 0.000 1.082 184 E HN 0.422 nan 8.360 nan 0.000 0.456 185 K N 1.078 121.596 120.400 0.197 0.000 2.355 185 K HA 0.106 4.430 4.320 0.007 0.000 0.270 185 K C -0.038 176.744 176.600 0.303 0.000 1.003 185 K CA -0.020 56.379 56.287 0.186 0.000 0.957 185 K CB 0.826 33.385 32.500 0.098 0.000 0.939 185 K HN -0.186 nan 8.250 nan 0.000 0.482 186 Q N 2.015 121.962 119.800 0.246 0.000 2.330 186 Q HA 0.247 4.591 4.340 0.007 0.000 0.269 186 Q C -1.018 175.155 176.000 0.289 0.000 1.022 186 Q CA -0.572 55.413 55.803 0.304 0.000 0.796 186 Q CB 2.262 31.129 28.738 0.215 0.000 1.271 186 Q HN 0.644 nan 8.270 nan 0.000 0.450 187 E N 1.859 122.284 120.200 0.375 0.000 2.222 187 E HA 0.364 4.718 4.350 0.007 0.000 0.267 187 E C -0.848 175.914 176.600 0.270 0.000 0.884 187 E CA -0.663 55.904 56.400 0.278 0.000 0.764 187 E CB 2.385 32.237 29.700 0.253 0.000 1.169 187 E HN 0.276 nan 8.360 nan 0.000 0.413 188 K N 2.884 123.401 120.400 0.195 0.000 2.174 188 K HA 0.309 4.633 4.320 0.007 0.000 0.275 188 K C -2.225 174.461 176.600 0.143 0.000 1.015 188 K CA -1.648 54.733 56.287 0.156 0.000 0.933 188 K CB 0.754 33.336 32.500 0.137 0.000 1.025 188 K HN 0.189 nan 8.250 nan 0.000 0.463 189 P HA 0.088 nan 4.420 nan 0.000 0.280 189 P C -0.719 176.669 177.300 0.147 0.000 1.244 189 P CA -0.354 62.845 63.100 0.165 0.000 0.784 189 P CB 0.981 32.699 31.700 0.031 0.000 0.913 190 V N 2.713 122.751 119.914 0.206 0.000 2.532 190 V HA 0.677 4.801 4.120 0.007 0.000 0.295 190 V C 0.479 176.740 176.094 0.278 0.000 1.041 190 V CA -0.587 61.845 62.300 0.220 0.000 0.926 190 V CB 1.402 33.363 31.823 0.230 0.000 0.992 190 V HN 0.782 nan 8.190 nan 0.000 0.457 191 A N 4.145 127.109 122.820 0.241 0.000 2.374 191 A HA 0.979 5.303 4.320 0.007 0.000 0.317 191 A C -1.285 176.516 177.584 0.361 0.000 1.094 191 A CA -0.611 51.519 52.037 0.155 0.000 0.765 191 A CB 1.371 20.364 19.000 -0.013 0.000 1.268 191 A HN 1.205 nan 8.150 nan 0.000 0.438 192 W N 0.819 122.181 121.300 0.103 0.000 3.118 192 W HA 0.736 5.400 4.660 0.007 0.000 0.328 192 W C -2.223 174.461 176.519 0.274 0.000 1.239 192 W CA -0.972 56.459 57.345 0.143 0.000 1.176 192 W CB 0.885 30.408 29.460 0.105 0.000 1.433 192 W HN 0.549 nan 8.180 nan 0.000 0.562 193 L N 3.407 124.909 121.223 0.464 0.000 2.330 193 L HA 0.860 5.204 4.340 0.007 0.000 0.271 193 L C 0.149 177.375 176.870 0.593 0.000 1.013 193 L CA -0.953 54.190 54.840 0.506 0.000 0.816 193 L CB 1.929 44.315 42.059 0.545 0.000 1.287 193 L HN 0.798 nan 8.230 nan 0.000 0.435 194 S N 0.250 116.369 115.700 0.699 0.000 2.615 194 S HA 0.745 5.219 4.470 0.007 0.000 0.268 194 S C -1.083 173.874 174.600 0.595 0.000 1.146 194 S CA -0.626 57.946 58.200 0.621 0.000 0.818 194 S CB 1.842 65.363 63.200 0.534 0.000 1.111 194 S HN 0.728 nan 8.310 nan 0.000 0.465 195 S N -0.540 115.449 115.700 0.481 0.000 2.579 195 S HA 0.896 5.370 4.470 0.007 0.000 0.272 195 S C -0.726 173.989 174.600 0.192 0.000 1.141 195 S CA -0.311 58.043 58.200 0.257 0.000 0.843 195 S CB 0.996 64.301 63.200 0.175 0.000 1.122 195 S HN 2.243 nan 8.310 nan 0.000 0.468 196 V N -2.336 117.642 119.914 0.107 0.000 2.925 196 V HA 0.817 4.941 4.120 0.007 0.000 0.311 196 V C -3.272 172.856 176.094 0.056 0.000 1.104 196 V CA -2.743 59.613 62.300 0.094 0.000 0.954 196 V CB 1.232 33.113 31.823 0.096 0.000 1.022 196 V HN 0.735 nan 8.190 nan 0.000 0.427 197 P HA 0.230 nan 4.420 nan 0.000 0.268 197 P C -0.019 177.312 177.300 0.051 0.000 1.208 197 P CA 0.391 63.527 63.100 0.060 0.000 0.777 197 P CB 0.473 32.216 31.700 0.072 0.000 0.875 198 S N 0.158 115.893 115.700 0.058 0.000 2.745 198 S HA 0.349 4.823 4.470 0.007 0.000 0.292 198 S C 1.256 175.895 174.600 0.066 0.000 1.127 198 S CA -0.302 57.932 58.200 0.056 0.000 1.007 198 S CB 0.491 63.727 63.200 0.060 0.000 1.165 198 S HN 0.317 nan 8.310 nan 0.000 0.544 199 S N 1.293 117.027 115.700 0.056 0.000 2.338 199 S HA 0.139 4.613 4.470 0.007 0.000 0.218 199 S C 1.269 175.900 174.600 0.051 0.000 1.032 199 S CA 0.681 58.907 58.200 0.043 0.000 0.999 199 S CB -1.200 62.020 63.200 0.032 0.000 0.905 199 S HN 1.173 nan 8.310 nan 0.000 0.439 200 A N 2.921 125.782 122.820 0.068 0.000 2.584 200 A HA 0.058 4.382 4.320 0.007 0.000 0.239 200 A C 0.206 177.818 177.584 0.045 0.000 1.043 200 A CA 0.235 52.294 52.037 0.038 0.000 0.756 200 A CB -0.435 18.616 19.000 0.086 0.000 0.963 200 A HN 0.461 nan 8.150 nan 0.000 0.511 201 H N 1.230 120.231 119.070 -0.115 0.000 2.707 201 H HA 0.404 4.922 4.556 -0.063 0.000 0.359 201 H C 1.565 176.785 175.328 -0.180 0.000 1.113 201 H CA 0.832 56.818 56.048 -0.103 0.000 1.422 201 H CB 0.822 30.535 29.762 -0.081 0.000 1.443 201 H HN 1.374 nan 8.280 nan 0.000 0.591 202 G N 3.027 111.646 108.800 -0.303 0.000 2.304 202 G HA2 -0.256 3.708 3.960 0.007 0.000 0.252 202 G HA3 -0.256 3.708 3.960 0.007 0.000 0.252 202 G C 0.020 174.894 174.900 -0.043 0.000 1.014 202 G CA 0.476 45.415 45.100 -0.269 0.000 0.619 202 G HN 0.774 nan 8.290 nan 0.000 0.525 203 H N 1.000 120.035 119.070 -0.058 0.000 2.487 203 H HA 0.730 5.322 4.556 0.060 0.000 0.333 203 H C 0.910 176.203 175.328 -0.059 0.000 1.114 203 H CA -0.237 55.771 56.048 -0.067 0.000 1.310 203 H CB 0.813 30.541 29.762 -0.057 0.000 1.462 203 H HN 0.430 nan 8.280 nan 0.000 0.516 204 R N 1.301 121.810 120.500 0.014 0.000 2.854 204 R HA 0.334 4.678 4.340 0.007 0.000 0.271 204 R C -0.478 175.727 176.300 -0.157 0.000 0.996 204 R CA -0.899 55.170 56.100 -0.053 0.000 0.961 204 R CB 2.190 32.448 30.300 -0.069 0.000 1.182 204 R HN 0.521 nan 8.270 nan 0.000 0.479 205 Q N 2.587 122.308 119.800 -0.132 0.000 2.394 205 Q HA 0.327 4.671 4.340 0.007 0.000 0.259 205 Q C -1.039 174.828 176.000 -0.222 0.000 1.021 205 Q CA -0.430 55.263 55.803 -0.183 0.000 0.805 205 Q CB 1.024 29.712 28.738 -0.084 0.000 1.226 205 Q HN 0.448 nan 8.270 nan 0.000 0.476 206 L N 3.484 124.440 121.223 -0.445 0.000 2.349 206 L HA 0.476 4.820 4.340 0.007 0.000 0.275 206 L C -0.369 176.395 176.870 -0.176 0.000 1.115 206 L CA -0.677 53.849 54.840 -0.524 0.000 0.820 206 L CB 1.091 42.383 42.059 -1.278 0.000 1.135 206 L HN 0.307 nan 8.230 nan 0.000 0.445 207 V N 1.839 121.838 119.914 0.141 0.000 2.656 207 V HA 0.265 4.389 4.120 0.007 0.000 0.307 207 V C -0.523 175.633 176.094 0.103 0.000 1.051 207 V CA -0.636 61.719 62.300 0.093 0.000 0.893 207 V CB 2.125 33.875 31.823 -0.121 0.000 0.999 207 V HN 0.899 nan 8.190 nan 0.000 0.426 208 c N 5.763 124.279 118.600 -0.140 0.000 2.301 208 c HA 0.505 5.079 4.570 0.007 0.000 0.313 208 c C 0.119 173.840 174.090 -0.614 0.000 1.121 208 c CA -0.490 55.607 56.329 -0.386 0.000 1.507 208 c CB -1.197 40.920 42.510 -0.655 0.000 1.975 208 c HN 0.919 nan 8.230 nan 0.000 0.425 209 H N 3.696 122.377 119.070 -0.649 0.000 2.580 209 H HA 0.459 5.019 4.556 0.007 0.000 0.322 209 H C -0.488 174.225 175.328 -1.026 0.000 1.082 209 H CA -0.138 55.264 56.048 -1.076 0.000 1.383 209 H CB 1.331 29.922 29.762 -1.952 0.000 1.450 209 H HN 0.423 nan 8.280 nan 0.000 0.505 210 V N 2.788 122.269 119.914 -0.722 0.000 2.462 210 V HA 0.170 4.295 4.120 0.007 0.000 0.288 210 V C -0.109 175.936 176.094 -0.081 0.000 1.020 210 V CA -0.543 61.570 62.300 -0.312 0.000 0.857 210 V CB 1.610 33.282 31.823 -0.252 0.000 1.013 210 V HN 0.754 nan 8.190 nan 0.000 0.431 211 S N 2.906 118.702 115.700 0.160 0.000 2.538 211 S HA 0.766 5.241 4.470 0.007 0.000 0.288 211 S C 0.580 175.369 174.600 0.315 0.000 1.108 211 S CA 0.580 58.963 58.200 0.306 0.000 0.971 211 S CB 1.664 65.220 63.200 0.593 0.000 1.041 211 S HN 1.987 nan 8.310 nan 0.000 0.483 212 G N 2.759 111.668 108.800 0.182 0.000 2.148 212 G HA2 -0.150 3.814 3.960 0.007 0.000 0.203 212 G HA3 -0.150 3.814 3.960 0.007 0.000 0.203 212 G C -0.212 174.780 174.900 0.153 0.000 0.993 212 G CA 0.130 45.314 45.100 0.140 0.000 0.661 212 G HN 1.140 nan 8.290 nan 0.000 0.518 213 F N -0.695 119.347 119.950 0.153 0.000 2.377 213 F HA 0.878 5.409 4.527 0.006 0.000 0.328 213 F C -0.181 175.810 175.800 0.319 0.000 1.094 213 F CA -2.305 55.722 58.000 0.045 0.000 1.093 213 F CB 1.008 39.810 39.000 -0.331 0.000 1.214 213 F HN 0.085 nan 8.300 nan 0.000 0.518 214 Y N 2.341 122.897 120.300 0.427 0.000 2.482 214 Y HA 0.467 5.022 4.550 0.007 0.000 0.334 214 Y C -2.797 173.435 175.900 0.552 0.000 1.091 214 Y CA -2.339 56.050 58.100 0.481 0.000 1.027 214 Y CB 2.512 41.141 38.460 0.281 0.000 1.306 214 Y HN 0.463 nan 8.280 nan 0.000 0.446 215 P HA 0.196 nan 4.420 nan 0.000 0.289 215 P C 0.214 177.530 177.300 0.026 0.000 1.299 215 P CA -0.256 62.487 63.100 -0.595 0.000 0.766 215 P CB 1.164 32.639 31.700 -0.375 0.000 1.226 216 K N -0.163 120.145 120.400 -0.153 0.000 2.020 216 K HA -0.097 4.228 4.320 0.007 0.000 0.212 216 K C -1.207 175.395 176.600 0.004 0.000 1.050 216 K CA 1.478 57.625 56.287 -0.234 0.000 0.929 216 K CB -1.780 30.252 32.500 -0.781 0.000 0.714 216 K HN 0.490 nan 8.250 nan 0.000 0.443 217 P HA -0.029 nan 4.420 nan 0.000 0.264 217 P C -0.979 176.384 177.300 0.105 0.000 1.193 217 P CA 0.383 63.460 63.100 -0.039 0.000 0.763 217 P CB 1.209 32.857 31.700 -0.088 0.000 0.810 218 V N 4.198 124.188 119.914 0.127 0.000 3.264 218 V HA 0.693 4.817 4.120 0.007 0.000 0.294 218 V C -2.189 173.980 176.094 0.124 0.000 1.429 218 V CA -0.675 61.662 62.300 0.061 0.000 1.053 218 V CB 2.212 33.830 31.823 -0.341 0.000 1.128 218 V HN 0.624 nan 8.190 nan 0.000 0.452 219 W N 4.049 125.265 121.300 -0.140 0.000 2.968 219 W HA 0.776 5.441 4.660 0.009 0.000 0.337 219 W C -1.845 174.564 176.519 -0.183 0.000 1.060 219 W CA -0.401 56.868 57.345 -0.127 0.000 1.240 219 W CB 2.014 31.417 29.460 -0.094 0.000 1.370 219 W HN 0.458 nan 8.180 nan 0.000 0.459 220 V N 7.815 127.437 119.914 -0.487 0.000 2.462 220 V HA 0.461 4.585 4.120 0.007 0.000 0.288 220 V C -0.630 175.007 176.094 -0.762 0.000 1.020 220 V CA -0.638 61.361 62.300 -0.502 0.000 0.857 220 V CB 1.211 32.773 31.823 -0.436 0.000 1.013 220 V HN 0.586 nan 8.190 nan 0.000 0.431 221 M N 4.471 123.602 119.600 -0.781 0.000 2.395 221 M HA 0.605 5.089 4.480 0.007 0.000 0.307 221 M C -1.468 174.593 176.300 -0.397 0.000 1.091 221 M CA -0.238 54.648 55.300 -0.690 0.000 0.919 221 M CB 2.165 34.182 32.600 -0.972 0.000 1.662 221 M HN 0.570 nan 8.290 nan 0.000 0.440 222 W N 6.201 127.339 121.300 -0.270 0.000 2.303 222 W HA 0.397 5.067 4.660 0.015 0.000 0.318 222 W C -0.545 175.886 176.519 -0.147 0.000 1.362 222 W CA -0.361 56.865 57.345 -0.199 0.000 1.234 222 W CB 0.599 29.928 29.460 -0.218 0.000 1.248 222 W HN 0.320 nan 8.180 nan 0.000 0.546 223 M N 3.657 123.327 119.600 0.116 0.000 2.528 223 M HA 0.375 4.859 4.480 0.007 0.000 0.321 223 M C -0.374 175.971 176.300 0.076 0.000 1.153 223 M CA -1.216 54.126 55.300 0.070 0.000 0.951 223 M CB 2.009 34.625 32.600 0.027 0.000 1.705 223 M HN 0.414 nan 8.290 nan 0.000 0.451 224 R N 0.819 121.351 120.500 0.053 0.000 2.272 224 R HA 0.517 4.861 4.340 0.007 0.000 0.323 224 R C 0.759 177.091 176.300 0.053 0.000 1.002 224 R CA 0.677 56.808 56.100 0.051 0.000 0.900 224 R CB 0.235 30.551 30.300 0.028 0.000 1.151 224 R HN 0.963 nan 8.270 nan 0.000 0.507 225 G N 3.740 112.581 108.800 0.068 0.000 2.646 225 G HA2 -0.411 3.553 3.960 0.007 0.000 0.324 225 G HA3 -0.411 3.553 3.960 0.007 0.000 0.324 225 G C 0.291 175.222 174.900 0.052 0.000 1.195 225 G CA 0.813 45.956 45.100 0.072 0.000 0.976 225 G HN 0.648 nan 8.290 nan 0.000 0.546 226 D N 1.025 121.453 120.400 0.046 0.000 2.398 226 D HA 0.231 4.875 4.640 0.007 0.000 0.210 226 D C 0.786 177.112 176.300 0.043 0.000 1.094 226 D CA 0.149 54.175 54.000 0.042 0.000 0.839 226 D CB 0.304 41.123 40.800 0.032 0.000 0.963 226 D HN 0.261 nan 8.370 nan 0.000 0.506 227 Q N 1.282 121.105 119.800 0.038 0.000 2.402 227 Q HA 0.111 4.455 4.340 0.007 0.000 0.238 227 Q C -0.267 175.756 176.000 0.039 0.000 1.126 227 Q CA 0.045 55.867 55.803 0.032 0.000 0.904 227 Q CB 0.295 29.044 28.738 0.018 0.000 1.357 227 Q HN 0.263 nan 8.270 nan 0.000 0.491 228 E N 2.482 122.716 120.200 0.057 0.000 2.729 228 E HA -0.125 4.230 4.350 0.007 0.000 0.246 228 E C -0.331 176.280 176.600 0.019 0.000 0.984 228 E CA 0.274 56.713 56.400 0.065 0.000 0.951 228 E CB 0.457 30.216 29.700 0.098 0.000 0.914 228 E HN 0.152 nan 8.360 nan 0.000 0.509 229 Q N 3.684 123.489 119.800 0.008 0.000 2.381 229 Q HA -0.034 4.310 4.340 0.007 0.000 0.243 229 Q C 0.258 176.219 176.000 -0.065 0.000 1.154 229 Q CA 0.455 56.239 55.803 -0.031 0.000 0.899 229 Q CB 0.595 29.318 28.738 -0.026 0.000 1.396 229 Q HN 0.625 nan 8.270 nan 0.000 0.485 230 Q N 0.593 120.352 119.800 -0.068 0.000 2.488 230 Q HA -0.032 4.312 4.340 0.007 0.000 0.211 230 Q C 1.435 177.363 176.000 -0.119 0.000 0.967 230 Q CA 0.800 56.558 55.803 -0.075 0.000 0.926 230 Q CB 0.225 28.936 28.738 -0.046 0.000 0.992 230 Q HN 0.696 nan 8.270 nan 0.000 0.506 231 G N 0.913 109.608 108.800 -0.175 0.000 2.598 231 G HA2 -0.103 3.861 3.960 0.007 0.000 0.215 231 G HA3 -0.103 3.861 3.960 0.007 0.000 0.215 231 G C 0.550 175.189 174.900 -0.435 0.000 1.131 231 G CA -0.009 44.912 45.100 -0.298 0.000 0.785 231 G HN 0.165 nan 8.290 nan 0.000 0.539 232 T N 1.628 116.031 114.554 -0.252 0.000 2.750 232 T HA 0.029 4.383 4.350 0.007 0.000 0.277 232 T C -0.358 174.265 174.700 -0.129 0.000 0.996 232 T CA 0.562 62.566 62.100 -0.161 0.000 1.195 232 T CB -0.141 68.687 68.868 -0.067 0.000 0.963 232 T HN 0.399 nan 8.240 nan 0.000 0.516 233 H N 2.579 121.596 119.070 -0.087 0.000 2.541 233 H HA 0.321 4.880 4.556 0.005 0.000 0.316 233 H C 0.560 175.816 175.328 -0.121 0.000 1.043 233 H CA -0.914 55.074 56.048 -0.101 0.000 1.232 233 H CB 0.917 30.626 29.762 -0.090 0.000 1.406 233 H HN 0.350 nan 8.280 nan 0.000 0.469 234 R N 3.083 123.566 120.500 -0.029 0.000 2.265 234 R HA 0.230 4.574 4.340 0.007 0.000 0.314 234 R C 0.286 176.497 176.300 -0.150 0.000 1.053 234 R CA -0.454 55.558 56.100 -0.147 0.000 0.931 234 R CB 0.700 30.872 30.300 -0.213 0.000 1.024 234 R HN 0.789 nan 8.270 nan 0.000 0.457 235 G N 2.344 111.042 108.800 -0.169 0.000 2.525 235 G HA2 0.004 3.968 3.960 0.007 0.000 0.276 235 G HA3 0.004 3.968 3.960 0.007 0.000 0.276 235 G C -0.458 174.336 174.900 -0.177 0.000 1.388 235 G CA -0.507 44.517 45.100 -0.126 0.000 1.050 235 G HN 0.641 nan 8.290 nan 0.000 0.520 236 D N -0.652 119.700 120.400 -0.079 0.000 2.313 236 D HA 0.240 4.884 4.640 0.007 0.000 0.247 236 D C -0.388 175.885 176.300 -0.045 0.000 1.094 236 D CA 0.228 54.209 54.000 -0.031 0.000 0.925 236 D CB 1.149 41.988 40.800 0.066 0.000 1.188 236 D HN 0.029 nan 8.370 nan 0.000 0.430 237 F N 0.916 120.892 119.950 0.044 0.000 2.467 237 F HA 0.200 4.732 4.527 0.008 0.000 0.362 237 F C 0.522 176.493 175.800 0.284 0.000 1.090 237 F CA -0.180 57.869 58.000 0.083 0.000 1.202 237 F CB 0.392 39.225 39.000 -0.278 0.000 1.113 237 F HN -0.074 nan 8.300 nan 0.000 0.541 238 L N 5.963 127.558 121.223 0.621 0.000 2.362 238 L HA 0.481 4.825 4.340 0.007 0.000 0.275 238 L C -2.493 174.685 176.870 0.514 0.000 0.998 238 L CA -2.305 52.841 54.840 0.510 0.000 0.820 238 L CB 2.131 44.374 42.059 0.308 0.000 1.270 238 L HN 0.330 nan 8.230 nan 0.000 0.415 239 P HA 0.170 nan 4.420 nan 0.000 0.281 239 P C -1.110 176.144 177.300 -0.078 0.000 1.252 239 P CA -0.426 62.575 63.100 -0.166 0.000 0.778 239 P CB 1.000 32.554 31.700 -0.245 0.000 0.895 240 N N 1.445 120.073 118.700 -0.120 0.000 2.379 240 N HA 0.219 4.963 4.740 0.007 0.000 0.260 240 N C 1.349 176.802 175.510 -0.095 0.000 1.254 240 N CA -0.368 52.646 53.050 -0.060 0.000 0.958 240 N CB 0.439 38.916 38.487 -0.018 0.000 1.208 240 N HN 0.390 nan 8.380 nan 0.000 0.532 241 A N -0.125 122.663 122.820 -0.053 0.000 2.081 241 A HA -0.073 4.251 4.320 0.007 0.000 0.214 241 A C 0.958 178.505 177.584 -0.062 0.000 1.158 241 A CA 0.679 52.686 52.037 -0.051 0.000 0.724 241 A CB -0.189 18.793 19.000 -0.030 0.000 0.826 241 A HN 0.730 nan 8.150 nan 0.000 0.463 242 D N 0.468 120.833 120.400 -0.058 0.000 2.400 242 D HA -0.025 4.619 4.640 0.007 0.000 0.243 242 D C -0.476 175.767 176.300 -0.095 0.000 1.184 242 D CA 0.260 54.223 54.000 -0.061 0.000 0.853 242 D CB -1.016 39.764 40.800 -0.033 0.000 0.944 242 D HN 0.517 nan 8.370 nan 0.000 0.501 243 E N -0.301 119.818 120.200 -0.135 0.000 2.252 243 E HA -0.173 4.181 4.350 0.007 0.000 0.199 243 E C -0.432 176.049 176.600 -0.198 0.000 1.352 243 E CA 0.837 57.122 56.400 -0.191 0.000 0.682 243 E CB -2.064 27.530 29.700 -0.176 0.000 1.142 243 E HN 0.722 nan 8.360 nan 0.000 0.367 244 T N -3.228 111.192 114.554 -0.223 0.000 2.762 244 T HA 0.649 5.004 4.350 0.007 0.000 0.301 244 T C -1.019 173.459 174.700 -0.370 0.000 1.299 244 T CA -1.010 61.011 62.100 -0.132 0.000 1.005 244 T CB 1.300 70.160 68.868 -0.013 0.000 1.377 244 T HN 0.246 nan 8.240 nan 0.000 0.504 245 W N 0.027 121.119 121.300 -0.347 0.000 2.639 245 W HA 0.710 5.373 4.660 0.007 0.000 0.347 245 W C -1.169 175.034 176.519 -0.528 0.000 1.067 245 W CA -0.933 56.111 57.345 -0.502 0.000 1.218 245 W CB 1.687 30.679 29.460 -0.780 0.000 1.393 245 W HN 0.791 nan 8.180 nan 0.000 0.557 246 Y N 3.404 123.785 120.300 0.135 0.000 2.376 246 Y HA 0.710 5.264 4.550 0.006 0.000 0.340 246 Y C -1.628 174.438 175.900 0.275 0.000 0.965 246 Y CA -1.281 56.937 58.100 0.196 0.000 1.078 246 Y CB 1.028 39.598 38.460 0.184 0.000 1.193 246 Y HN 0.352 nan 8.280 nan 0.000 0.452 247 L N 5.743 126.904 121.223 -0.103 0.000 2.424 247 L HA 0.590 4.934 4.340 0.007 0.000 0.258 247 L C -1.752 174.830 176.870 -0.481 0.000 0.995 247 L CA -0.420 54.316 54.840 -0.173 0.000 0.821 247 L CB 2.436 44.406 42.059 -0.149 0.000 1.383 247 L HN 0.790 nan 8.230 nan 0.000 0.410 248 Q N 2.970 122.575 119.800 -0.324 0.000 2.377 248 Q HA 0.910 5.254 4.340 0.007 0.000 0.279 248 Q C -1.980 173.862 176.000 -0.263 0.000 1.049 248 Q CA -0.976 54.611 55.803 -0.360 0.000 0.825 248 Q CB 2.174 30.718 28.738 -0.323 0.000 1.401 248 Q HN 0.860 nan 8.270 nan 0.000 0.404 249 A N 1.616 124.283 122.820 -0.254 0.000 2.335 249 A HA 0.674 4.998 4.320 0.007 0.000 0.304 249 A C -0.424 177.205 177.584 0.075 0.000 1.118 249 A CA -0.531 51.430 52.037 -0.126 0.000 0.757 249 A CB 1.359 20.232 19.000 -0.211 0.000 1.188 249 A HN 0.745 nan 8.150 nan 0.000 0.460 250 T N 0.199 114.785 114.554 0.053 0.000 2.875 250 T HA 0.642 4.997 4.350 0.007 0.000 0.284 250 T C -0.575 174.056 174.700 -0.114 0.000 0.995 250 T CA -0.542 61.568 62.100 0.015 0.000 1.060 250 T CB 1.235 70.093 68.868 -0.018 0.000 0.967 250 T HN 0.769 nan 8.240 nan 0.000 0.476 251 L N 2.344 123.320 121.223 -0.412 0.000 2.404 251 L HA 0.549 4.893 4.340 0.007 0.000 0.272 251 L C -0.902 175.625 176.870 -0.572 0.000 0.980 251 L CA -0.478 53.997 54.840 -0.609 0.000 0.836 251 L CB 1.808 43.263 42.059 -1.008 0.000 1.238 251 L HN 0.848 nan 8.230 nan 0.000 0.408 252 D N 3.313 123.451 120.400 -0.437 0.000 2.304 252 D HA 0.540 5.185 4.640 0.007 0.000 0.250 252 D C -0.725 175.291 176.300 -0.474 0.000 1.107 252 D CA 0.160 53.925 54.000 -0.391 0.000 0.885 252 D CB 1.242 41.859 40.800 -0.304 0.000 1.192 252 D HN 0.469 nan 8.370 nan 0.000 0.436 253 V N 0.091 119.719 119.914 -0.477 0.000 3.178 253 V HA 0.516 4.640 4.120 0.007 0.000 0.302 253 V C -0.812 175.078 176.094 -0.340 0.000 1.262 253 V CA -1.070 60.962 62.300 -0.448 0.000 1.030 253 V CB 1.827 33.394 31.823 -0.427 0.000 1.074 253 V HN 0.518 nan 8.190 nan 0.000 0.438 254 E N 1.930 122.007 120.200 -0.205 0.000 2.360 254 E HA 0.491 4.845 4.350 0.007 0.000 0.269 254 E C 0.540 177.128 176.600 -0.021 0.000 1.022 254 E CA 0.221 56.648 56.400 0.046 0.000 0.887 254 E CB 1.608 31.336 29.700 0.047 0.000 0.990 254 E HN 1.198 nan 8.360 nan 0.000 0.426 255 A N 1.898 124.727 122.820 0.015 0.000 2.561 255 A HA 0.316 4.640 4.320 0.007 0.000 0.234 255 A C 1.440 179.013 177.584 -0.018 0.000 1.055 255 A CA 0.807 52.834 52.037 -0.016 0.000 0.756 255 A CB -0.322 18.671 19.000 -0.012 0.000 0.986 255 A HN 0.841 nan 8.150 nan 0.000 0.505 256 G N 0.976 109.772 108.800 -0.007 0.000 2.328 256 G HA2 -0.355 3.609 3.960 0.007 0.000 0.256 256 G HA3 -0.355 3.609 3.960 0.007 0.000 0.256 256 G C 0.854 175.744 174.900 -0.016 0.000 1.014 256 G CA 1.027 46.131 45.100 0.007 0.000 0.620 256 G HN 0.916 nan 8.290 nan 0.000 0.530 257 E N 0.730 120.896 120.200 -0.057 0.000 2.516 257 E HA 0.095 4.449 4.350 0.007 0.000 0.199 257 E C 1.943 178.462 176.600 -0.136 0.000 1.069 257 E CA 0.760 57.109 56.400 -0.085 0.000 0.876 257 E CB -0.085 29.551 29.700 -0.107 0.000 0.843 257 E HN 0.732 nan 8.360 nan 0.000 0.530 258 E N 0.315 120.418 120.200 -0.162 0.000 2.265 258 E HA -0.078 4.276 4.350 0.007 0.000 0.196 258 E C 0.382 176.943 176.600 -0.064 0.000 0.996 258 E CA 0.566 56.806 56.400 -0.268 0.000 0.832 258 E CB 0.065 29.576 29.700 -0.314 0.000 0.756 258 E HN 0.176 nan 8.360 nan 0.000 0.491 259 A N 0.602 123.440 122.820 0.031 0.000 2.444 259 A HA 0.439 4.764 4.320 0.007 0.000 0.273 259 A C 1.213 178.863 177.584 0.110 0.000 1.136 259 A CA 0.515 52.620 52.037 0.113 0.000 0.799 259 A CB -0.399 18.652 19.000 0.085 0.000 1.081 259 A HN 0.323 nan 8.150 nan 0.000 0.509 260 G N 1.588 110.497 108.800 0.182 0.000 2.141 260 G HA2 -0.177 3.787 3.960 0.007 0.000 0.242 260 G HA3 -0.177 3.787 3.960 0.007 0.000 0.242 260 G C -0.021 175.000 174.900 0.201 0.000 0.982 260 G CA 0.220 45.436 45.100 0.194 0.000 0.662 260 G HN 0.735 nan 8.290 nan 0.000 0.527 261 L N 0.581 121.922 121.223 0.197 0.000 2.334 261 L HA 0.753 5.097 4.340 0.007 0.000 0.277 261 L C 0.624 177.642 176.870 0.247 0.000 1.075 261 L CA -0.132 54.812 54.840 0.174 0.000 0.804 261 L CB 1.659 43.757 42.059 0.065 0.000 1.174 261 L HN 0.400 nan 8.230 nan 0.000 0.438 262 A N 2.201 125.089 122.820 0.113 0.000 2.435 262 A HA 0.556 4.880 4.320 0.007 0.000 0.304 262 A C -1.170 176.339 177.584 -0.125 0.000 1.064 262 A CA -0.533 51.439 52.037 -0.107 0.000 0.727 262 A CB 1.691 20.273 19.000 -0.697 0.000 1.284 262 A HN 0.786 nan 8.150 nan 0.000 0.415 263 c N 2.936 121.265 118.600 -0.451 0.000 2.319 263 c HA 0.852 5.426 4.570 0.007 0.000 0.335 263 c C 0.280 174.102 174.090 -0.446 0.000 1.274 263 c CA -0.590 55.260 56.329 -0.798 0.000 1.806 263 c CB -0.186 41.396 42.510 -1.546 0.000 2.329 263 c HN 1.028 nan 8.230 nan 0.000 0.524 264 R N 4.176 124.495 120.500 -0.302 0.000 2.832 264 R HA 0.915 5.259 4.340 0.007 0.000 0.271 264 R C -2.008 174.265 176.300 -0.044 0.000 0.996 264 R CA -0.681 55.345 56.100 -0.123 0.000 0.977 264 R CB 1.572 31.872 30.300 -0.000 0.000 1.168 264 R HN 0.497 nan 8.270 nan 0.000 0.482 265 V N 2.103 122.021 119.914 0.006 0.000 2.577 265 V HA 0.379 4.503 4.120 0.007 0.000 0.303 265 V C -0.703 175.446 176.094 0.092 0.000 1.042 265 V CA -0.962 61.363 62.300 0.041 0.000 0.872 265 V CB 1.910 33.682 31.823 -0.085 0.000 0.998 265 V HN 0.755 nan 8.190 nan 0.000 0.423 266 K N 3.990 124.494 120.400 0.174 0.000 2.123 266 K HA 0.711 5.035 4.320 0.007 0.000 0.259 266 K C -0.820 175.846 176.600 0.111 0.000 0.960 266 K CA -0.790 55.530 56.287 0.055 0.000 0.872 266 K CB 1.733 34.165 32.500 -0.113 0.000 1.079 266 K HN 0.821 nan 8.250 nan 0.000 0.440 267 H N 0.616 119.660 119.070 -0.043 0.000 3.140 267 H HA -0.033 4.527 4.556 0.007 0.000 0.336 267 H C 0.502 175.826 175.328 -0.007 0.000 1.142 267 H CA 0.030 56.055 56.048 -0.037 0.000 1.308 267 H CB 1.654 31.381 29.762 -0.059 0.000 1.970 267 H HN 0.702 nan 8.280 nan 0.000 0.521 268 S N 2.643 118.001 115.700 -0.570 0.000 2.408 268 S HA -0.320 4.154 4.470 0.007 0.000 0.241 268 S C 2.028 176.567 174.600 -0.102 0.000 1.080 268 S CA 2.303 60.306 58.200 -0.328 0.000 1.109 268 S CB -0.878 62.100 63.200 -0.369 0.000 0.966 268 S HN 0.670 nan 8.310 nan 0.000 0.449 269 S N 2.023 117.758 115.700 0.059 0.000 2.500 269 S HA 0.118 4.592 4.470 0.007 0.000 0.239 269 S C 1.457 176.164 174.600 0.177 0.000 0.989 269 S CA 0.806 59.148 58.200 0.238 0.000 0.951 269 S CB -0.848 62.615 63.200 0.439 0.000 0.759 269 S HN 0.615 nan 8.310 nan 0.000 0.523 270 L N 1.373 122.687 121.223 0.152 0.000 2.629 270 L HA 0.321 4.665 4.340 0.007 0.000 0.230 270 L C 1.878 178.777 176.870 0.049 0.000 1.151 270 L CA -0.032 54.866 54.840 0.097 0.000 0.924 270 L CB -1.568 40.544 42.059 0.089 0.000 1.137 270 L HN 0.551 nan 8.230 nan 0.000 0.457 271 G N 1.457 110.278 108.800 0.035 0.000 2.672 271 G HA2 -0.370 3.595 3.960 0.007 0.000 0.324 271 G HA3 -0.370 3.595 3.960 0.007 0.000 0.324 271 G C 0.688 175.583 174.900 -0.009 0.000 1.286 271 G CA 0.151 45.257 45.100 0.008 0.000 1.004 271 G HN 0.486 nan 8.290 nan 0.000 0.548 272 G N -0.902 107.888 108.800 -0.016 0.000 4.222 272 G HA2 0.500 4.464 3.960 0.007 0.000 0.301 272 G HA3 0.500 4.464 3.960 0.007 0.000 0.301 272 G C 0.199 175.086 174.900 -0.021 0.000 1.171 272 G CA 0.242 45.323 45.100 -0.033 0.000 0.937 272 G HN 0.462 nan 8.290 nan 0.000 0.557 273 Q N 1.742 121.541 119.800 -0.001 0.000 2.636 273 Q HA 0.204 4.548 4.340 0.007 0.000 0.233 273 Q C -0.769 175.240 176.000 0.016 0.000 1.143 273 Q CA -0.466 55.343 55.803 0.009 0.000 0.969 273 Q CB 1.129 29.879 28.738 0.021 0.000 1.185 273 Q HN 0.287 nan 8.270 nan 0.000 0.546 274 D N 1.231 121.633 120.400 0.002 0.000 2.390 274 D HA 0.072 4.716 4.640 0.007 0.000 0.236 274 D C 0.538 176.849 176.300 0.019 0.000 1.189 274 D CA 0.321 54.325 54.000 0.006 0.000 0.887 274 D CB 1.163 41.955 40.800 -0.013 0.000 1.198 274 D HN 0.333 nan 8.370 nan 0.000 0.444 275 I N 1.241 121.820 120.570 0.015 0.000 2.472 275 I HA 0.232 4.407 4.170 0.007 0.000 0.290 275 I C 0.290 176.397 176.117 -0.017 0.000 1.016 275 I CA -0.311 60.996 61.300 0.012 0.000 1.348 275 I CB 0.648 38.651 38.000 0.006 0.000 1.417 275 I HN 0.109 nan 8.210 nan 0.000 0.521 276 I N 7.171 127.738 120.570 -0.006 0.000 2.796 276 I HA 0.234 4.408 4.170 0.007 0.000 0.277 276 I C -0.512 175.571 176.117 -0.056 0.000 1.331 276 I CA -0.373 60.883 61.300 -0.073 0.000 0.983 276 I CB 0.468 38.428 38.000 -0.066 0.000 1.410 276 I HN 0.329 nan 8.210 nan 0.000 0.561 277 L N 3.698 124.885 121.223 -0.059 0.000 2.462 277 L HA 0.218 4.563 4.340 0.007 0.000 0.272 277 L C -0.319 176.553 176.870 0.003 0.000 1.166 277 L CA 0.204 55.067 54.840 0.039 0.000 0.880 277 L CB -0.112 41.975 42.059 0.047 0.000 1.142 277 L HN 0.365 nan 8.230 nan 0.000 0.473 278 Y N 2.076 122.444 120.300 0.113 0.000 2.316 278 Y HA 0.193 4.747 4.550 0.006 0.000 0.324 278 Y C 0.394 176.449 175.900 0.258 0.000 1.267 278 Y CA -0.124 58.084 58.100 0.181 0.000 1.311 278 Y CB 0.996 39.534 38.460 0.131 0.000 1.267 278 Y HN 0.550 nan 8.280 nan 0.000 0.516 279 W N 0.000 121.473 121.300 0.289 0.000 2.388 279 W HA 0.000 4.666 4.660 0.009 0.000 0.303 279 W CA 0.000 57.483 57.345 0.229 0.000 1.226 279 W CB 0.000 29.595 29.460 0.225 0.000 1.126 279 W HN 0.000 nan 8.180 nan 0.000 0.535