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 3ogo_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTLXXXVQCF SRYPDHMKQH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHNVY DATA SEQUENCE IMADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STQSALSKDP NEKRDHMVLL EFVTAAGITL GMDE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.578 174.600 -0.036 0.000 1.055 2 S CA 0.000 58.165 58.200 -0.058 0.000 1.107 2 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 3 K N 2.094 122.471 120.400 -0.038 0.000 2.217 3 K HA 0.298 4.618 4.320 0.000 0.000 0.202 3 K C 1.998 178.577 176.600 -0.034 0.000 1.051 3 K CA 1.514 57.778 56.287 -0.037 0.000 0.952 3 K CB -0.911 31.563 32.500 -0.042 0.000 0.736 3 K HN 0.522 nan 8.250 nan 0.000 0.453 4 G N 1.293 110.083 108.800 -0.017 0.000 2.408 4 G HA2 -0.291 3.670 3.960 0.000 0.000 0.217 4 G HA3 -0.291 3.670 3.960 0.000 0.000 0.217 4 G C 1.152 176.124 174.900 0.120 0.000 1.150 4 G CA 0.939 46.054 45.100 0.025 0.000 0.776 4 G HN 0.648 nan 8.290 nan 0.000 0.542 5 E N 0.817 121.088 120.200 0.118 0.000 2.396 5 E HA -0.143 4.207 4.350 0.000 0.000 0.200 5 E C 1.680 178.384 176.600 0.174 0.000 1.023 5 E CA 1.129 57.650 56.400 0.200 0.000 0.857 5 E CB -0.315 29.422 29.700 0.062 0.000 0.775 5 E HN 0.585 nan 8.360 nan 0.000 0.525 6 E N 0.671 120.903 120.200 0.054 0.000 2.427 6 E HA -0.014 4.336 4.350 0.000 0.000 0.196 6 E C 1.839 178.404 176.600 -0.059 0.000 1.028 6 E CA 0.316 56.717 56.400 0.002 0.000 0.864 6 E CB 0.020 29.700 29.700 -0.033 0.000 0.813 6 E HN 0.381 nan 8.360 nan 0.000 0.514 7 L N -0.374 120.760 121.223 -0.147 0.000 2.478 7 L HA -0.002 4.338 4.340 0.000 0.000 0.223 7 L C 0.920 177.500 176.870 -0.484 0.000 1.140 7 L CA 0.596 55.176 54.840 -0.433 0.000 0.842 7 L CB 0.088 41.668 42.059 -0.798 0.000 0.953 7 L HN 0.134 nan 8.230 nan 0.000 0.452 8 F N -1.521 118.446 119.950 0.028 0.000 2.668 8 F HA 0.066 4.593 4.527 0.000 0.000 0.301 8 F C 2.182 178.028 175.800 0.078 0.000 1.106 8 F CA 0.052 58.097 58.000 0.075 0.000 1.289 8 F CB -0.320 38.692 39.000 0.020 0.000 1.006 8 F HN -0.013 nan 8.300 nan 0.000 0.535 9 T N -2.492 112.152 114.554 0.149 0.000 2.833 9 T HA 0.085 4.435 4.350 0.000 0.000 0.269 9 T C 1.477 176.244 174.700 0.112 0.000 1.054 9 T CA 1.100 63.264 62.100 0.106 0.000 1.135 9 T CB -0.382 68.518 68.868 0.053 0.000 0.869 9 T HN 0.264 nan 8.240 nan 0.000 0.466 10 G N 0.483 109.356 108.800 0.123 0.000 3.175 10 G HA2 0.564 4.524 3.960 0.000 0.000 0.153 10 G HA3 0.564 4.524 3.960 0.000 0.000 0.153 10 G C -1.127 173.885 174.900 0.185 0.000 1.216 10 G CA -0.581 44.598 45.100 0.132 0.000 0.943 10 G HN 0.256 nan 8.290 nan 0.000 0.611 11 V N 0.481 120.487 119.914 0.153 0.000 2.394 11 V HA 0.501 4.621 4.120 0.000 0.000 0.282 11 V C -0.378 175.808 176.094 0.153 0.000 1.031 11 V CA -0.462 61.931 62.300 0.156 0.000 0.881 11 V CB 1.217 33.099 31.823 0.098 0.000 0.982 11 V HN 0.357 nan 8.190 nan 0.000 0.451 12 V N 7.512 127.556 119.914 0.216 0.000 2.495 12 V HA 0.424 4.544 4.120 0.000 0.000 0.298 12 V C -2.427 173.733 176.094 0.110 0.000 1.031 12 V CA -2.210 60.231 62.300 0.234 0.000 0.871 12 V CB 2.078 34.182 31.823 0.470 0.000 0.988 12 V HN 0.723 nan 8.190 nan 0.000 0.432 13 P HA 0.367 nan 4.420 nan 0.000 0.271 13 P C -0.701 176.582 177.300 -0.028 0.000 1.216 13 P CA 0.113 63.209 63.100 -0.007 0.000 0.771 13 P CB 0.582 32.285 31.700 0.005 0.000 0.864 14 I N 3.256 123.770 120.570 -0.093 0.000 2.562 14 I HA 0.511 4.681 4.170 0.000 0.000 0.301 14 I C -0.207 175.856 176.117 -0.089 0.000 1.003 14 I CA -0.887 60.356 61.300 -0.095 0.000 1.127 14 I CB 1.719 39.611 38.000 -0.180 0.000 1.304 14 I HN 0.155 nan 8.210 nan 0.000 0.446 15 L N 6.001 127.191 121.223 -0.055 0.000 2.476 15 L HA 0.599 4.939 4.340 0.000 0.000 0.269 15 L C -1.439 175.434 176.870 0.005 0.000 0.965 15 L CA -0.377 54.439 54.840 -0.040 0.000 0.845 15 L CB 1.869 43.910 42.059 -0.030 0.000 1.259 15 L HN 0.271 nan 8.230 nan 0.000 0.403 16 V N 3.518 123.455 119.914 0.038 0.000 2.604 16 V HA 0.656 4.777 4.120 0.000 0.000 0.305 16 V C -0.880 175.297 176.094 0.139 0.000 1.043 16 V CA -0.664 61.712 62.300 0.127 0.000 0.888 16 V CB 2.008 34.001 31.823 0.282 0.000 0.995 16 V HN 0.622 nan 8.190 nan 0.000 0.429 17 E N 3.905 124.175 120.200 0.117 0.000 2.260 17 E HA 0.523 4.873 4.350 0.000 0.000 0.266 17 E C -1.529 175.121 176.600 0.083 0.000 0.887 17 E CA -0.629 55.829 56.400 0.097 0.000 0.777 17 E CB 2.893 32.626 29.700 0.055 0.000 1.205 17 E HN 0.506 nan 8.360 nan 0.000 0.414 18 L N 2.623 123.898 121.223 0.087 0.000 2.381 18 L HA 0.517 4.857 4.340 0.000 0.000 0.274 18 L C -1.273 175.562 176.870 -0.058 0.000 0.988 18 L CA -0.355 54.503 54.840 0.030 0.000 0.824 18 L CB 1.523 43.626 42.059 0.074 0.000 1.263 18 L HN 0.170 nan 8.230 nan 0.000 0.410 19 D N 3.916 124.234 120.400 -0.137 0.000 2.217 19 D HA 0.697 5.337 4.640 0.000 0.000 0.243 19 D C -0.245 175.783 176.300 -0.453 0.000 1.054 19 D CA 0.002 53.846 54.000 -0.259 0.000 0.838 19 D CB 2.121 42.820 40.800 -0.168 0.000 1.162 19 D HN 0.807 nan 8.370 nan 0.000 0.472 20 G N 0.541 108.799 108.800 -0.903 0.000 2.519 20 G HA2 0.476 4.437 3.960 0.000 0.000 0.307 20 G HA3 0.476 4.437 3.960 0.000 0.000 0.307 20 G C -1.351 173.037 174.900 -0.853 0.000 1.266 20 G CA -0.485 43.874 45.100 -1.235 0.000 0.970 20 G HN 0.281 nan 8.290 nan 0.000 0.481 21 D N 0.849 121.003 120.400 -0.410 0.000 2.478 21 D HA 0.375 5.016 4.640 0.000 0.000 0.240 21 D C -1.219 175.070 176.300 -0.018 0.000 1.364 21 D CA -0.198 53.712 54.000 -0.151 0.000 0.987 21 D CB 1.864 42.594 40.800 -0.117 0.000 1.328 21 D HN 0.163 nan 8.370 nan 0.000 0.584 22 V N 4.411 124.381 119.914 0.093 0.000 2.444 22 V HA 0.297 4.417 4.120 0.000 0.000 0.294 22 V C 0.485 176.652 176.094 0.121 0.000 1.022 22 V CA -0.786 61.577 62.300 0.104 0.000 0.850 22 V CB 1.365 33.199 31.823 0.019 0.000 0.992 22 V HN 0.642 nan 8.190 nan 0.000 0.426 23 N N 3.888 122.667 118.700 0.132 0.000 2.696 23 N HA -0.232 4.508 4.740 0.000 0.000 0.249 23 N C 1.180 176.589 175.510 -0.168 0.000 1.090 23 N CA 1.885 54.968 53.050 0.055 0.000 0.716 23 N CB -0.933 37.638 38.487 0.140 0.000 1.020 23 N HN 1.476 nan 8.380 nan 0.000 0.548 24 G N -1.937 106.790 108.800 -0.120 0.000 2.179 24 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 24 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 24 G C -0.351 174.420 174.900 -0.215 0.000 0.977 24 G CA 0.350 45.341 45.100 -0.180 0.000 0.641 24 G HN 0.651 nan 8.290 nan 0.000 0.533 25 H N 1.592 120.680 119.070 0.030 0.000 2.872 25 H HA 0.327 4.883 4.556 0.000 0.000 0.273 25 H C 0.783 176.174 175.328 0.105 0.000 1.205 25 H CA 0.036 56.114 56.048 0.050 0.000 1.342 25 H CB 0.435 30.215 29.762 0.029 0.000 1.469 25 H HN 0.395 nan 8.280 nan 0.000 0.487 26 K N 2.933 123.419 120.400 0.144 0.000 2.168 26 K HA 0.404 4.725 4.320 0.000 0.000 0.258 26 K C -0.193 176.508 176.600 0.168 0.000 1.010 26 K CA -0.195 56.118 56.287 0.043 0.000 0.929 26 K CB 0.953 33.440 32.500 -0.022 0.000 0.998 26 K HN 0.447 nan 8.250 nan 0.000 0.479 27 F N -3.047 116.874 119.950 -0.048 0.000 2.799 27 F HA 0.439 4.966 4.527 0.001 0.000 0.316 27 F C -1.419 174.348 175.800 -0.054 0.000 1.155 27 F CA -1.022 56.941 58.000 -0.060 0.000 0.916 27 F CB 1.105 40.041 39.000 -0.107 0.000 1.294 27 F HN 0.285 nan 8.300 nan 0.000 0.447 28 S N 0.895 116.695 115.700 0.167 0.000 2.570 28 S HA 0.871 5.341 4.470 0.000 0.000 0.286 28 S C -1.452 173.286 174.600 0.230 0.000 1.099 28 S CA -0.809 57.448 58.200 0.095 0.000 0.913 28 S CB 2.218 65.445 63.200 0.045 0.000 1.085 28 S HN 0.663 nan 8.310 nan 0.000 0.480 29 V N 1.615 121.662 119.914 0.220 0.000 2.709 29 V HA 0.691 4.812 4.120 0.000 0.000 0.308 29 V C -0.362 175.898 176.094 0.276 0.000 1.062 29 V CA -0.574 61.912 62.300 0.310 0.000 0.901 29 V CB 2.053 34.104 31.823 0.380 0.000 1.003 29 V HN 0.800 nan 8.190 nan 0.000 0.425 30 S N 2.232 118.104 115.700 0.286 0.000 2.473 30 S HA 0.866 5.336 4.470 0.000 0.000 0.307 30 S C -0.090 174.638 174.600 0.213 0.000 1.094 30 S CA -0.062 58.262 58.200 0.207 0.000 1.070 30 S CB 1.427 64.699 63.200 0.120 0.000 1.019 30 S HN 1.169 nan 8.310 nan 0.000 0.480 31 G N 2.327 111.199 108.800 0.120 0.000 2.563 31 G HA2 0.685 4.645 3.960 0.000 0.000 0.302 31 G HA3 0.685 4.645 3.960 0.000 0.000 0.302 31 G C -1.385 173.363 174.900 -0.253 0.000 1.301 31 G CA -0.534 44.433 45.100 -0.221 0.000 0.965 31 G HN 0.668 nan 8.290 nan 0.000 0.480 32 E N 0.082 120.056 120.200 -0.376 0.000 2.430 32 E HA 0.745 5.095 4.350 0.000 0.000 0.279 32 E C -0.220 176.201 176.600 -0.299 0.000 1.003 32 E CA -0.151 56.093 56.400 -0.260 0.000 0.801 32 E CB 1.660 31.266 29.700 -0.156 0.000 1.313 32 E HN 1.562 nan 8.360 nan 0.000 0.459 33 G N 1.033 109.699 108.800 -0.224 0.000 2.513 33 G HA2 0.292 4.252 3.960 0.000 0.000 0.182 33 G HA3 0.292 4.252 3.960 0.000 0.000 0.182 33 G C -1.522 173.263 174.900 -0.192 0.000 1.190 33 G CA 0.046 45.019 45.100 -0.213 0.000 0.987 33 G HN 0.857 nan 8.290 nan 0.000 0.479 34 E N -1.165 118.900 120.200 -0.226 0.000 2.390 34 E HA 0.586 4.936 4.350 0.000 0.000 0.280 34 E C -0.480 175.899 176.600 -0.368 0.000 0.992 34 E CA -0.739 55.520 56.400 -0.235 0.000 0.790 34 E CB 1.626 31.250 29.700 -0.127 0.000 1.248 34 E HN 1.276 nan 8.360 nan 0.000 0.447 35 G N 0.466 108.950 108.800 -0.527 0.000 2.448 35 G HA2 0.482 4.442 3.960 0.000 0.000 0.324 35 G HA3 0.482 4.442 3.960 0.000 0.000 0.324 35 G C -1.365 173.515 174.900 -0.033 0.000 1.203 35 G CA -0.435 44.225 45.100 -0.733 0.000 0.954 35 G HN 0.451 nan 8.290 nan 0.000 0.480 36 D N 1.187 121.668 120.400 0.135 0.000 2.363 36 D HA 0.417 5.057 4.640 0.000 0.000 0.258 36 D C 1.196 177.707 176.300 0.351 0.000 1.259 36 D CA -0.148 54.026 54.000 0.290 0.000 0.921 36 D CB 1.140 42.094 40.800 0.258 0.000 1.201 36 D HN 0.349 nan 8.370 nan 0.000 0.524 37 A N 1.963 125.054 122.820 0.450 0.000 2.024 37 A HA -0.146 4.175 4.320 0.000 0.000 0.220 37 A C 2.018 179.701 177.584 0.165 0.000 1.164 37 A CA 1.659 53.883 52.037 0.311 0.000 0.643 37 A CB -0.400 18.736 19.000 0.228 0.000 0.806 37 A HN 0.516 nan 8.150 nan 0.000 0.451 38 T N -1.281 113.339 114.554 0.110 0.000 2.737 38 T HA -0.189 4.162 4.350 0.000 0.000 0.269 38 T C 0.938 175.457 174.700 -0.302 0.000 1.040 38 T CA 1.935 63.957 62.100 -0.130 0.000 1.142 38 T CB -0.399 68.322 68.868 -0.245 0.000 0.861 38 T HN 0.688 nan 8.240 nan 0.000 0.456 39 Y N -0.263 120.124 120.300 0.145 0.000 2.584 39 Y HA 0.452 5.002 4.550 0.001 0.000 0.254 39 Y C 1.555 177.580 175.900 0.209 0.000 1.177 39 Y CA -0.712 57.485 58.100 0.163 0.000 1.216 39 Y CB 0.057 38.629 38.460 0.186 0.000 1.172 39 Y HN 0.199 nan 8.280 nan 0.000 0.529 40 G N 1.925 110.879 108.800 0.257 0.000 2.395 40 G HA2 -0.362 3.598 3.960 0.000 0.000 0.300 40 G HA3 -0.362 3.598 3.960 0.000 0.000 0.300 40 G C 0.045 175.052 174.900 0.178 0.000 0.998 40 G CA 0.657 45.882 45.100 0.208 0.000 1.046 40 G HN 0.407 nan 8.290 nan 0.000 0.513 41 K N -0.078 120.389 120.400 0.111 0.000 2.323 41 K HA 0.703 5.023 4.320 0.000 0.000 0.259 41 K C 0.011 176.469 176.600 -0.237 0.000 0.947 41 K CA -1.077 55.093 56.287 -0.196 0.000 0.819 41 K CB 0.829 33.254 32.500 -0.125 0.000 1.109 41 K HN 0.150 nan 8.250 nan 0.000 0.429 42 L N 3.546 124.562 121.223 -0.343 0.000 2.329 42 L HA 0.496 4.836 4.340 0.000 0.000 0.279 42 L C -0.340 176.350 176.870 -0.301 0.000 1.014 42 L CA -0.857 53.793 54.840 -0.316 0.000 0.814 42 L CB 2.083 43.993 42.059 -0.247 0.000 1.257 42 L HN 0.790 nan 8.230 nan 0.000 0.424 43 T N 1.417 115.817 114.554 -0.258 0.000 2.841 43 T HA 0.819 5.169 4.350 0.000 0.000 0.285 43 T C -0.670 173.901 174.700 -0.214 0.000 0.991 43 T CA -0.663 61.313 62.100 -0.206 0.000 0.966 43 T CB 1.406 70.172 68.868 -0.170 0.000 0.962 43 T HN 0.337 nan 8.240 nan 0.000 0.438 44 L N 1.506 122.606 121.223 -0.204 0.000 2.469 44 L HA 0.698 5.038 4.340 0.000 0.000 0.256 44 L C -0.693 175.973 176.870 -0.340 0.000 1.006 44 L CA -1.035 53.606 54.840 -0.332 0.000 0.832 44 L CB 2.826 44.623 42.059 -0.437 0.000 1.421 44 L HN 0.686 nan 8.230 nan 0.000 0.410 45 K N 1.167 121.284 120.400 -0.472 0.000 2.397 45 K HA 0.701 5.022 4.320 0.000 0.000 0.253 45 K C -1.863 174.439 176.600 -0.496 0.000 0.932 45 K CA -0.360 55.728 56.287 -0.331 0.000 0.795 45 K CB 1.279 33.672 32.500 -0.178 0.000 1.159 45 K HN 0.329 nan 8.250 nan 0.000 0.424 46 F N 4.205 124.084 119.950 -0.119 0.000 2.508 46 F HA 0.509 5.036 4.527 0.000 0.000 0.325 46 F C -0.107 175.682 175.800 -0.018 0.000 1.090 46 F CA -1.044 56.921 58.000 -0.059 0.000 0.945 46 F CB 1.407 40.367 39.000 -0.068 0.000 1.156 46 F HN 0.176 nan 8.300 nan 0.000 0.463 47 I N 2.018 122.800 120.570 0.354 0.000 2.509 47 I HA 0.160 4.330 4.170 0.000 0.000 0.293 47 I C -0.466 175.961 176.117 0.515 0.000 1.020 47 I CA -0.908 60.611 61.300 0.365 0.000 1.088 47 I CB 1.569 39.687 38.000 0.195 0.000 1.267 47 I HN 0.610 nan 8.210 nan 0.000 0.430 48 C N 6.300 125.938 119.300 0.564 0.000 2.520 48 C HA 0.204 4.664 4.460 0.000 0.000 0.369 48 C C 1.846 176.967 174.990 0.218 0.000 1.244 48 C CA -0.107 59.109 59.018 0.331 0.000 1.677 48 C CB -1.162 26.684 27.740 0.177 0.000 2.324 48 C HN 0.954 nan 8.230 nan 0.000 0.557 49 T N 0.869 115.534 114.554 0.186 0.000 3.148 49 T HA -0.048 4.302 4.350 0.000 0.000 0.253 49 T C 1.098 175.857 174.700 0.097 0.000 1.134 49 T CA 1.145 63.322 62.100 0.128 0.000 1.051 49 T CB -0.436 68.497 68.868 0.110 0.000 0.959 49 T HN 0.841 nan 8.240 nan 0.000 0.525 50 T N -2.612 112.004 114.554 0.104 0.000 3.092 50 T HA 0.639 4.990 4.350 0.000 0.000 0.258 50 T C 1.424 176.163 174.700 0.065 0.000 1.031 50 T CA 0.088 62.237 62.100 0.081 0.000 0.925 50 T CB 0.322 69.248 68.868 0.097 0.000 1.036 50 T HN 0.724 nan 8.240 nan 0.000 0.544 51 G N 2.024 110.866 108.800 0.069 0.000 2.938 51 G HA2 -0.155 3.805 3.960 0.000 0.000 0.234 51 G HA3 -0.155 3.805 3.960 0.000 0.000 0.234 51 G C -0.603 174.320 174.900 0.038 0.000 1.707 51 G CA -0.328 44.802 45.100 0.051 0.000 1.299 51 G HN 0.679 nan 8.290 nan 0.000 0.515 52 K N 0.816 121.215 120.400 -0.003 0.000 2.211 52 K HA 0.664 4.984 4.320 0.000 0.000 0.275 52 K C -0.397 176.126 176.600 -0.127 0.000 1.024 52 K CA -0.791 55.463 56.287 -0.055 0.000 0.887 52 K CB 1.226 33.684 32.500 -0.070 0.000 1.084 52 K HN 0.450 nan 8.250 nan 0.000 0.463 53 L N 7.509 128.591 121.223 -0.236 0.000 2.410 53 L HA 0.223 4.564 4.340 0.000 0.000 0.273 53 L C -1.986 174.668 176.870 -0.360 0.000 1.144 53 L CA -1.495 53.058 54.840 -0.478 0.000 0.863 53 L CB 1.069 42.624 42.059 -0.840 0.000 1.140 53 L HN 0.665 nan 8.230 nan 0.000 0.463 54 P HA 0.036 nan 4.420 nan 0.000 0.249 54 P C -0.615 176.421 177.300 -0.441 0.000 1.229 54 P CA 0.398 63.312 63.100 -0.310 0.000 0.788 54 P CB 0.117 31.627 31.700 -0.316 0.000 1.072 55 V N -5.743 113.828 119.914 -0.571 0.000 3.102 55 V HA 0.749 4.869 4.120 0.000 0.000 0.312 55 V C -3.138 172.699 176.094 -0.429 0.000 1.135 55 V CA -3.354 58.574 62.300 -0.620 0.000 1.022 55 V CB 1.752 33.248 31.823 -0.544 0.000 1.056 55 V HN -0.358 nan 8.190 nan 0.000 0.436 56 P HA 0.224 nan 4.420 nan 0.000 0.271 56 P C -0.151 177.128 177.300 -0.034 0.000 1.216 56 P CA 0.197 63.261 63.100 -0.059 0.000 0.771 56 P CB 0.422 32.088 31.700 -0.056 0.000 0.864 57 W N 4.357 125.694 121.300 0.062 0.000 2.325 57 W HA -0.130 4.530 4.660 0.000 0.000 0.299 57 W C -0.727 175.807 176.519 0.024 0.000 1.215 57 W CA 1.360 58.728 57.345 0.038 0.000 1.244 57 W CB -2.172 27.376 29.460 0.145 0.000 1.140 57 W HN 0.545 nan 8.180 nan 0.000 0.523 58 P HA -0.128 nan 4.420 nan 0.000 0.226 58 P C 1.519 179.041 177.300 0.371 0.000 1.153 58 P CA 2.190 65.487 63.100 0.330 0.000 0.777 58 P CB -0.447 31.474 31.700 0.368 0.000 0.794 59 T N -3.787 110.866 114.554 0.165 0.000 3.072 59 T HA 0.003 4.354 4.350 0.000 0.000 0.266 59 T C 1.438 176.411 174.700 0.455 0.000 1.127 59 T CA 0.793 63.054 62.100 0.269 0.000 1.107 59 T CB -0.855 68.060 68.868 0.078 0.000 0.910 59 T HN 0.089 nan 8.240 nan 0.000 0.513 60 L N 0.224 121.610 121.223 0.272 0.000 2.616 60 L HA 0.235 4.575 4.340 0.000 0.000 0.229 60 L C 2.391 179.332 176.870 0.119 0.000 1.110 60 L CA -0.113 54.843 54.840 0.192 0.000 0.884 60 L CB -0.087 42.005 42.059 0.054 0.000 1.115 60 L HN 0.115 nan 8.230 nan 0.000 0.481 61 V N 0.679 120.648 119.914 0.092 0.000 2.215 61 V HA -0.377 3.744 4.120 0.000 0.000 0.249 61 V C 2.790 178.882 176.094 -0.004 0.000 1.054 61 V CA 2.906 65.137 62.300 -0.116 0.000 1.012 61 V CB -1.214 30.287 31.823 -0.536 0.000 0.639 61 V HN 0.670 nan 8.190 nan 0.000 0.448 62 T N -2.444 112.208 114.554 0.162 0.000 2.699 62 T HA -0.288 4.062 4.350 0.000 0.000 0.268 62 T C 1.754 176.594 174.700 0.232 0.000 1.036 62 T CA 2.325 64.566 62.100 0.236 0.000 1.147 62 T CB -1.010 68.118 68.868 0.433 0.000 0.862 62 T HN 0.481 nan 8.240 nan 0.000 0.446 63 T N 2.141 116.841 114.554 0.244 0.000 2.746 63 T HA 0.146 4.497 4.350 0.000 0.000 0.267 63 T C 1.123 175.902 174.700 0.130 0.000 1.039 63 T CA 0.583 62.798 62.100 0.192 0.000 1.142 63 T CB -0.605 68.365 68.868 0.170 0.000 0.866 63 T HN 0.313 nan 8.240 nan 0.000 0.444 69 Q N 0.467 120.234 119.800 -0.055 0.000 2.436 69 Q HA -0.063 4.277 4.340 0.000 0.000 0.209 69 Q C 2.128 177.835 176.000 -0.488 0.000 0.965 69 Q CA 1.742 57.277 55.803 -0.446 0.000 0.910 69 Q CB 0.009 28.119 28.738 -1.047 0.000 0.980 69 Q HN 1.127 nan 8.270 nan 0.000 0.491 70 C N -1.228 117.944 119.300 -0.212 0.000 2.409 70 C HA -0.063 4.397 4.460 0.000 0.000 0.288 70 C C 1.650 176.279 174.990 -0.602 0.000 1.395 70 C CA -0.113 58.709 59.018 -0.327 0.000 1.792 70 C CB -1.417 26.140 27.740 -0.306 0.000 1.847 70 C HN 0.263 nan 8.230 nan 0.000 0.534 71 F N 2.111 121.964 119.950 -0.162 0.000 2.765 71 F HA 0.206 4.734 4.527 0.001 0.000 0.302 71 F C 1.568 177.330 175.800 -0.063 0.000 1.111 71 F CA -0.046 57.905 58.000 -0.081 0.000 1.359 71 F CB -0.433 38.571 39.000 0.007 0.000 1.097 71 F HN 0.049 nan 8.300 nan 0.000 0.577 72 S N 0.812 116.525 115.700 0.021 0.000 2.568 72 S HA 0.057 4.527 4.470 0.000 0.000 0.282 72 S C 0.511 175.137 174.600 0.043 0.000 1.338 72 S CA -0.555 57.643 58.200 -0.004 0.000 1.045 72 S CB 0.571 63.721 63.200 -0.083 0.000 0.873 72 S HN 0.274 nan 8.310 nan 0.000 0.516 73 R N 1.777 122.277 120.500 0.000 0.000 2.210 73 R HA 0.176 4.516 4.340 0.000 0.000 0.338 73 R C -1.562 174.689 176.300 -0.082 0.000 1.062 73 R CA -0.207 55.902 56.100 0.014 0.000 0.902 73 R CB 0.053 30.371 30.300 0.030 0.000 1.050 73 R HN 0.604 nan 8.270 nan 0.000 0.461 74 Y N 6.644 126.921 120.300 -0.038 0.000 2.477 74 Y HA 0.261 4.812 4.550 0.001 0.000 0.349 74 Y C -1.726 174.120 175.900 -0.090 0.000 0.977 74 Y CA -2.168 55.892 58.100 -0.067 0.000 1.214 74 Y CB 1.072 39.498 38.460 -0.056 0.000 1.124 74 Y HN 0.582 nan 8.280 nan 0.000 0.521 75 P HA -0.055 nan 4.420 nan 0.000 0.269 75 P C 0.481 177.760 177.300 -0.035 0.000 1.217 75 P CA 0.058 63.136 63.100 -0.038 0.000 0.783 75 P CB 0.952 32.616 31.700 -0.059 0.000 0.898 76 D N 0.565 120.984 120.400 0.031 0.000 2.133 76 D HA -0.224 4.417 4.640 0.000 0.000 0.192 76 D C 1.463 177.794 176.300 0.051 0.000 1.001 76 D CA 1.567 55.594 54.000 0.045 0.000 0.844 76 D CB -0.569 40.269 40.800 0.064 0.000 0.944 76 D HN 0.653 nan 8.370 nan 0.000 0.447 77 H N -0.670 118.423 119.070 0.038 0.000 2.568 77 H HA 0.071 4.627 4.556 0.000 0.000 0.275 77 H C 1.109 176.486 175.328 0.082 0.000 1.028 77 H CA 0.474 56.548 56.048 0.044 0.000 1.173 77 H CB -0.217 29.561 29.762 0.027 0.000 1.335 77 H HN 0.234 nan 8.280 nan 0.000 0.614 78 M N -0.060 119.434 119.600 -0.178 0.000 2.241 78 M HA 0.117 4.597 4.480 0.000 0.000 0.374 78 M C 1.308 177.652 176.300 0.074 0.000 0.922 78 M CA -0.201 55.092 55.300 -0.011 0.000 1.031 78 M CB 0.751 33.259 32.600 -0.154 0.000 1.864 78 M HN -0.026 nan 8.290 nan 0.000 0.636 79 K N 1.624 122.025 120.400 0.002 0.000 2.242 79 K HA -0.214 4.106 4.320 0.000 0.000 0.206 79 K C 1.812 178.318 176.600 -0.157 0.000 1.045 79 K CA 1.496 57.748 56.287 -0.059 0.000 0.930 79 K CB -0.289 32.188 32.500 -0.038 0.000 0.726 79 K HN 0.576 nan 8.250 nan 0.000 0.462 80 Q N 0.225 119.927 119.800 -0.163 0.000 2.472 80 Q HA -0.109 4.231 4.340 0.000 0.000 0.208 80 Q C 0.693 176.421 176.000 -0.454 0.000 0.958 80 Q CA 1.182 56.810 55.803 -0.293 0.000 0.932 80 Q CB 0.038 28.592 28.738 -0.308 0.000 1.007 80 Q HN 0.539 nan 8.270 nan 0.000 0.508 81 H N 0.130 119.047 119.070 -0.255 0.000 2.652 81 H HA 0.160 4.716 4.556 0.001 0.000 0.274 81 H C -0.339 174.703 175.328 -0.475 0.000 1.021 81 H CA -0.197 55.669 56.048 -0.304 0.000 1.187 81 H CB 0.691 30.222 29.762 -0.386 0.000 1.505 81 H HN 0.225 nan 8.280 nan 0.000 0.530 82 D N 1.237 121.243 120.400 -0.656 0.000 2.508 82 D HA -0.068 4.572 4.640 0.000 0.000 0.224 82 D C 1.063 177.137 176.300 -0.377 0.000 1.171 82 D CA -0.343 53.105 54.000 -0.919 0.000 1.006 82 D CB -0.479 39.760 40.800 -0.933 0.000 1.073 82 D HN 0.136 nan 8.370 nan 0.000 0.513 83 F N 3.219 122.912 119.950 -0.428 0.000 2.102 83 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 83 F C 1.306 176.890 175.800 -0.359 0.000 1.105 83 F CA 1.422 59.172 58.000 -0.416 0.000 1.239 83 F CB -0.266 38.405 39.000 -0.548 0.000 0.991 83 F HN 0.191 nan 8.300 nan 0.000 0.474 84 F N 1.230 121.068 119.950 -0.187 0.000 2.065 84 F HA -0.224 4.304 4.527 0.001 0.000 0.298 84 F C 2.418 178.094 175.800 -0.207 0.000 1.112 84 F CA 2.023 59.867 58.000 -0.260 0.000 1.212 84 F CB -1.109 37.856 39.000 -0.058 0.000 0.975 84 F HN -0.109 nan 8.300 nan 0.000 0.476 85 K N 0.152 120.512 120.400 -0.065 0.000 2.097 85 K HA -0.114 4.206 4.320 0.000 0.000 0.205 85 K C 2.302 178.898 176.600 -0.006 0.000 1.050 85 K CA 1.488 57.735 56.287 -0.067 0.000 0.938 85 K CB -0.490 31.881 32.500 -0.216 0.000 0.718 85 K HN 0.350 nan 8.250 nan 0.000 0.442 86 S N 1.062 116.659 115.700 -0.171 0.000 2.419 86 S HA -0.084 4.386 4.470 0.000 0.000 0.233 86 S C 2.039 176.535 174.600 -0.173 0.000 1.016 86 S CA 0.963 59.060 58.200 -0.171 0.000 0.974 86 S CB -0.136 62.930 63.200 -0.223 0.000 0.786 86 S HN 0.264 nan 8.310 nan 0.000 0.492 87 A N 1.040 123.698 122.820 -0.269 0.000 2.238 87 A HA 0.417 4.737 4.320 0.000 0.000 0.208 87 A C 0.827 178.429 177.584 0.029 0.000 1.177 87 A CA 0.001 51.943 52.037 -0.158 0.000 0.804 87 A CB -0.367 18.479 19.000 -0.257 0.000 0.823 87 A HN 0.487 nan 8.150 nan 0.000 0.482 88 M N -0.243 119.409 119.600 0.087 0.000 2.288 88 M HA 0.284 4.764 4.480 0.000 0.000 0.334 88 M C -1.959 174.361 176.300 0.034 0.000 1.150 88 M CA -2.426 52.970 55.300 0.159 0.000 1.118 88 M CB 0.419 33.228 32.600 0.347 0.000 1.501 88 M HN -0.075 nan 8.290 nan 0.000 0.462 89 P HA 0.166 nan 4.420 nan 0.000 0.261 89 P C 0.407 177.784 177.300 0.129 0.000 1.268 89 P CA 0.443 63.594 63.100 0.085 0.000 0.833 89 P CB 0.317 31.953 31.700 -0.108 0.000 1.231 90 E N 0.267 120.511 120.200 0.072 0.000 2.204 90 E HA 0.180 4.530 4.350 0.000 0.000 0.194 90 E C 1.271 177.913 176.600 0.071 0.000 0.989 90 E CA 1.001 57.439 56.400 0.064 0.000 0.824 90 E CB -0.504 29.223 29.700 0.045 0.000 0.756 90 E HN 0.260 nan 8.360 nan 0.000 0.477 91 G N -0.162 108.691 108.800 0.088 0.000 2.627 91 G HA2 -0.174 3.787 3.960 0.000 0.000 0.214 91 G HA3 -0.174 3.787 3.960 0.000 0.000 0.214 91 G C -1.012 173.966 174.900 0.130 0.000 1.331 91 G CA -0.441 44.687 45.100 0.046 0.000 0.891 91 G HN 0.273 nan 8.290 nan 0.000 0.539 92 Y N -3.264 117.109 120.300 0.121 0.000 2.588 92 Y HA 0.754 5.304 4.550 -0.000 0.000 0.343 92 Y C -0.202 175.801 175.900 0.171 0.000 1.065 92 Y CA -1.560 56.640 58.100 0.168 0.000 1.038 92 Y CB 1.152 39.768 38.460 0.259 0.000 1.297 92 Y HN 0.750 nan 8.280 nan 0.000 0.467 93 V N 2.783 122.929 119.914 0.386 0.000 2.439 93 V HA 0.369 4.489 4.120 0.000 0.000 0.282 93 V C -0.504 175.814 176.094 0.372 0.000 1.039 93 V CA -0.485 61.981 62.300 0.276 0.000 0.913 93 V CB 1.201 33.135 31.823 0.184 0.000 0.983 93 V HN 0.839 nan 8.190 nan 0.000 0.460 94 Q N 3.968 123.967 119.800 0.332 0.000 2.325 94 Q HA 0.507 4.847 4.340 0.000 0.000 0.270 94 Q C -0.978 175.152 176.000 0.217 0.000 1.020 94 Q CA -0.488 55.515 55.803 0.333 0.000 0.785 94 Q CB 1.618 30.618 28.738 0.436 0.000 1.259 94 Q HN 0.811 nan 8.270 nan 0.000 0.452 95 E N 3.388 123.697 120.200 0.181 0.000 2.222 95 E HA 0.566 4.916 4.350 0.000 0.000 0.267 95 E C -1.038 175.638 176.600 0.127 0.000 0.884 95 E CA -0.843 55.636 56.400 0.132 0.000 0.764 95 E CB 2.223 31.986 29.700 0.105 0.000 1.169 95 E HN 0.441 nan 8.360 nan 0.000 0.413 96 R N 0.885 121.444 120.500 0.098 0.000 2.774 96 R HA 0.531 4.871 4.340 0.000 0.000 0.272 96 R C -1.125 175.176 176.300 0.001 0.000 1.000 96 R CA -0.820 55.322 56.100 0.070 0.000 0.906 96 R CB 2.547 32.892 30.300 0.076 0.000 1.227 96 R HN 0.382 nan 8.270 nan 0.000 0.468 97 T N 2.446 116.968 114.554 -0.053 0.000 2.840 97 T HA 0.499 4.849 4.350 0.000 0.000 0.287 97 T C -0.313 174.148 174.700 -0.399 0.000 0.991 97 T CA -0.477 61.482 62.100 -0.235 0.000 0.964 97 T CB 0.881 69.587 68.868 -0.271 0.000 0.954 97 T HN 0.305 nan 8.240 nan 0.000 0.438 98 I N 3.637 123.886 120.570 -0.534 0.000 2.355 98 I HA 0.422 4.592 4.170 0.000 0.000 0.288 98 I C -0.903 174.768 176.117 -0.743 0.000 0.999 98 I CA -0.737 60.139 61.300 -0.707 0.000 1.163 98 I CB 1.047 38.580 38.000 -0.777 0.000 1.316 98 I HN 0.513 nan 8.210 nan 0.000 0.454 99 F N 6.197 125.945 119.950 -0.337 0.000 2.361 99 F HA 0.406 4.933 4.527 0.000 0.000 0.364 99 F C -0.103 175.504 175.800 -0.320 0.000 1.120 99 F CA -0.456 57.406 58.000 -0.231 0.000 1.102 99 F CB 0.462 39.411 39.000 -0.085 0.000 1.183 99 F HN 0.212 nan 8.300 nan 0.000 0.476 100 F N 2.737 122.693 119.950 0.011 0.000 2.445 100 F HA 0.263 4.790 4.527 0.000 0.000 0.359 100 F C 0.679 176.494 175.800 0.024 0.000 1.101 100 F CA -0.875 57.134 58.000 0.015 0.000 1.177 100 F CB 0.732 39.726 39.000 -0.010 0.000 1.110 100 F HN 0.296 nan 8.300 nan 0.000 0.522 101 K N 3.480 123.987 120.400 0.178 0.000 2.484 101 K HA -0.049 4.272 4.320 0.000 0.000 0.280 101 K C 0.241 176.895 176.600 0.090 0.000 1.013 101 K CA 0.442 56.792 56.287 0.104 0.000 1.029 101 K CB 0.043 32.591 32.500 0.081 0.000 0.902 101 K HN 0.656 nan 8.250 nan 0.000 0.481 102 D N 1.837 122.265 120.400 0.046 0.000 2.911 102 D HA -0.224 4.416 4.640 0.000 0.000 0.227 102 D C -0.463 175.849 176.300 0.020 0.000 1.164 102 D CA 1.472 55.489 54.000 0.027 0.000 0.782 102 D CB -0.554 40.264 40.800 0.030 0.000 1.094 102 D HN 0.717 nan 8.370 nan 0.000 0.425 103 D N -2.256 118.148 120.400 0.007 0.000 3.103 103 D HA 0.524 5.164 4.640 0.000 0.000 0.337 103 D C 0.678 176.821 176.300 -0.263 0.000 1.356 103 D CA 0.246 54.203 54.000 -0.072 0.000 0.951 103 D CB 0.498 41.305 40.800 0.012 0.000 1.438 103 D HN 0.010 nan 8.370 nan 0.000 0.562 104 G N -0.765 107.539 108.800 -0.827 0.000 2.516 104 G HA2 0.491 4.452 3.960 0.000 0.000 0.276 104 G HA3 0.491 4.452 3.960 0.000 0.000 0.276 104 G C -0.513 173.835 174.900 -0.919 0.000 1.390 104 G CA -0.196 44.055 45.100 -1.414 0.000 1.050 104 G HN 0.671 nan 8.290 nan 0.000 0.519 105 N N -2.994 115.348 118.700 -0.598 0.000 2.277 105 N HA 0.437 5.177 4.740 0.000 0.000 0.286 105 N C -1.841 173.852 175.510 0.305 0.000 1.140 105 N CA -0.827 52.172 53.050 -0.084 0.000 0.799 105 N CB 1.563 39.878 38.487 -0.288 0.000 1.596 105 N HN 0.315 nan 8.380 nan 0.000 0.473 106 Y N 0.260 120.669 120.300 0.181 0.000 2.361 106 Y HA 0.507 5.057 4.550 0.000 0.000 0.332 106 Y C 0.014 175.889 175.900 -0.042 0.000 1.101 106 Y CA -1.023 57.169 58.100 0.154 0.000 1.137 106 Y CB 1.592 40.170 38.460 0.197 0.000 1.207 106 Y HN 0.410 nan 8.280 nan 0.000 0.463 107 K N 2.012 122.499 120.400 0.145 0.000 2.413 107 K HA 0.519 4.839 4.320 0.000 0.000 0.257 107 K C -0.635 175.992 176.600 0.046 0.000 0.946 107 K CA -0.698 55.614 56.287 0.041 0.000 0.823 107 K CB 1.976 34.483 32.500 0.012 0.000 1.109 107 K HN 0.742 nan 8.250 nan 0.000 0.427 108 T N -0.026 114.556 114.554 0.048 0.000 2.908 108 T HA 0.551 4.902 4.350 0.000 0.000 0.290 108 T C -0.588 174.147 174.700 0.058 0.000 1.034 108 T CA -1.030 61.099 62.100 0.048 0.000 1.010 108 T CB 2.090 71.002 68.868 0.074 0.000 1.068 108 T HN 0.633 nan 8.240 nan 0.000 0.481 109 R N 1.200 121.731 120.500 0.052 0.000 2.514 109 R HA 0.702 5.042 4.340 0.000 0.000 0.296 109 R C -1.548 174.792 176.300 0.067 0.000 1.012 109 R CA -0.612 55.528 56.100 0.066 0.000 0.897 109 R CB 1.460 31.790 30.300 0.051 0.000 1.184 109 R HN 1.017 nan 8.270 nan 0.000 0.440 110 A N 3.484 126.361 122.820 0.095 0.000 2.423 110 A HA 0.589 4.909 4.320 0.000 0.000 0.304 110 A C -1.241 176.389 177.584 0.078 0.000 1.104 110 A CA -0.745 51.343 52.037 0.086 0.000 0.757 110 A CB 1.817 20.885 19.000 0.113 0.000 1.313 110 A HN 0.788 nan 8.150 nan 0.000 0.423 111 E N 0.524 120.745 120.200 0.035 0.000 2.191 111 E HA 0.487 4.837 4.350 0.000 0.000 0.263 111 E C -1.521 175.029 176.600 -0.083 0.000 0.881 111 E CA -0.601 55.795 56.400 -0.007 0.000 0.757 111 E CB 2.216 31.919 29.700 0.005 0.000 1.147 111 E HN 0.339 nan 8.360 nan 0.000 0.414 112 V N 4.834 124.600 119.914 -0.246 0.000 2.311 112 V HA 0.348 4.468 4.120 0.000 0.000 0.275 112 V C -0.095 175.803 176.094 -0.326 0.000 1.022 112 V CA -0.484 61.606 62.300 -0.349 0.000 0.830 112 V CB 0.433 31.875 31.823 -0.635 0.000 1.012 112 V HN 0.616 nan 8.190 nan 0.000 0.452 113 K N 3.345 123.647 120.400 -0.163 0.000 2.495 113 K HA 0.679 4.999 4.320 0.000 0.000 0.268 113 K C -1.390 175.175 176.600 -0.057 0.000 1.008 113 K CA -0.929 55.328 56.287 -0.050 0.000 0.882 113 K CB 1.893 34.392 32.500 -0.001 0.000 1.443 113 K HN 0.198 nan 8.250 nan 0.000 0.447 114 F N 1.218 121.153 119.950 -0.025 0.000 2.384 114 F HA 0.246 4.774 4.527 0.001 0.000 0.338 114 F C 0.026 175.816 175.800 -0.017 0.000 1.103 114 F CA 0.060 58.046 58.000 -0.024 0.000 1.157 114 F CB 1.465 40.434 39.000 -0.051 0.000 1.167 114 F HN 0.435 nan 8.300 nan 0.000 0.529 115 E N 2.367 122.645 120.200 0.130 0.000 2.267 115 E HA 0.448 4.798 4.350 0.000 0.000 0.248 115 E C 0.411 177.071 176.600 0.100 0.000 0.899 115 E CA -0.328 56.124 56.400 0.086 0.000 0.764 115 E CB 1.416 31.137 29.700 0.035 0.000 1.227 115 E HN 0.852 nan 8.360 nan 0.000 0.421 116 G N 3.699 112.560 108.800 0.102 0.000 2.550 116 G HA2 -0.330 3.630 3.960 0.000 0.000 0.277 116 G HA3 -0.330 3.630 3.960 0.000 0.000 0.277 116 G C 0.303 175.296 174.900 0.154 0.000 1.190 116 G CA 0.184 45.336 45.100 0.087 0.000 0.971 116 G HN 0.596 nan 8.290 nan 0.000 0.559 117 D N 1.294 121.773 120.400 0.132 0.000 2.340 117 D HA 0.213 4.853 4.640 0.000 0.000 0.220 117 D C 1.035 177.490 176.300 0.258 0.000 1.039 117 D CA 1.160 55.271 54.000 0.185 0.000 0.866 117 D CB 0.065 40.919 40.800 0.091 0.000 0.913 117 D HN 0.361 nan 8.370 nan 0.000 0.523 118 T N 1.509 116.157 114.554 0.157 0.000 2.837 118 T HA 0.225 4.576 4.350 0.000 0.000 0.285 118 T C 0.087 174.654 174.700 -0.222 0.000 0.984 118 T CA -0.633 61.473 62.100 0.010 0.000 1.049 118 T CB 2.047 70.913 68.868 -0.004 0.000 0.947 118 T HN -0.084 nan 8.240 nan 0.000 0.472 119 L N 5.099 126.104 121.223 -0.365 0.000 2.278 119 L HA 0.478 4.818 4.340 0.000 0.000 0.287 119 L C -0.921 175.835 176.870 -0.191 0.000 1.072 119 L CA -0.176 54.339 54.840 -0.542 0.000 0.819 119 L CB 0.435 42.309 42.059 -0.310 0.000 1.176 119 L HN 0.411 nan 8.230 nan 0.000 0.435 120 V N 5.336 125.146 119.914 -0.174 0.000 2.495 120 V HA 0.393 4.513 4.120 0.000 0.000 0.298 120 V C -0.167 175.900 176.094 -0.045 0.000 1.031 120 V CA -0.848 61.410 62.300 -0.070 0.000 0.871 120 V CB 2.008 33.801 31.823 -0.050 0.000 0.988 120 V HN 0.771 nan 8.190 nan 0.000 0.432 121 N N 4.190 122.893 118.700 0.005 0.000 2.524 121 N HA 0.423 5.164 4.740 0.000 0.000 0.261 121 N C -0.745 174.792 175.510 0.046 0.000 0.998 121 N CA -0.546 52.521 53.050 0.028 0.000 0.915 121 N CB 1.058 39.592 38.487 0.078 0.000 1.187 121 N HN 0.600 nan 8.380 nan 0.000 0.507 122 R N 3.439 123.956 120.500 0.029 0.000 2.343 122 R HA 0.564 4.904 4.340 0.000 0.000 0.320 122 R C -0.514 175.806 176.300 0.034 0.000 0.956 122 R CA -0.627 55.493 56.100 0.032 0.000 0.836 122 R CB 1.216 31.527 30.300 0.018 0.000 1.151 122 R HN 0.481 nan 8.270 nan 0.000 0.450 123 I N 1.249 121.839 120.570 0.033 0.000 2.646 123 I HA 0.324 4.494 4.170 0.000 0.000 0.299 123 I C -0.283 175.827 176.117 -0.012 0.000 1.036 123 I CA -0.787 60.529 61.300 0.027 0.000 1.074 123 I CB 2.375 40.400 38.000 0.042 0.000 1.258 123 I HN 0.411 nan 8.210 nan 0.000 0.430 124 E N 5.192 125.380 120.200 -0.020 0.000 2.210 124 E HA 0.656 5.006 4.350 0.000 0.000 0.266 124 E C -1.318 175.240 176.600 -0.070 0.000 0.883 124 E CA -0.743 55.620 56.400 -0.062 0.000 0.761 124 E CB 3.041 32.712 29.700 -0.048 0.000 1.156 124 E HN 0.403 nan 8.360 nan 0.000 0.412 125 L N 2.591 123.732 121.223 -0.138 0.000 2.354 125 L HA 0.669 5.009 4.340 0.000 0.000 0.269 125 L C -1.473 175.304 176.870 -0.155 0.000 1.005 125 L CA -0.803 53.950 54.840 -0.145 0.000 0.819 125 L CB 1.414 43.344 42.059 -0.214 0.000 1.311 125 L HN 0.388 nan 8.230 nan 0.000 0.423 126 K N 2.926 123.281 120.400 -0.075 0.000 2.581 126 K HA 0.680 5.000 4.320 0.000 0.000 0.249 126 K C -1.168 175.496 176.600 0.107 0.000 0.966 126 K CA -0.219 56.059 56.287 -0.015 0.000 0.811 126 K CB 1.868 34.368 32.500 -0.001 0.000 1.223 126 K HN 0.693 nan 8.250 nan 0.000 0.438 127 G N 3.717 112.627 108.800 0.183 0.000 2.452 127 G HA2 0.729 4.689 3.960 0.000 0.000 0.324 127 G HA3 0.729 4.689 3.960 0.000 0.000 0.324 127 G C -0.889 174.263 174.900 0.420 0.000 1.214 127 G CA -0.800 44.596 45.100 0.494 0.000 0.947 127 G HN 0.620 nan 8.290 nan 0.000 0.478 128 I N -1.738 119.077 120.570 0.408 0.000 3.343 128 I HA 0.649 4.819 4.170 0.000 0.000 0.315 128 I C 0.405 176.588 176.117 0.109 0.000 1.153 128 I CA -1.049 60.406 61.300 0.257 0.000 0.952 128 I CB 2.011 40.083 38.000 0.120 0.000 1.287 128 I HN 0.521 nan 8.210 nan 0.000 0.472 129 D N -0.004 120.435 120.400 0.066 0.000 3.059 129 D HA -0.198 4.443 4.640 0.000 0.000 0.220 129 D C -0.564 175.658 176.300 -0.130 0.000 1.169 129 D CA 0.989 54.962 54.000 -0.045 0.000 0.902 129 D CB -0.429 40.310 40.800 -0.101 0.000 1.116 129 D HN 0.324 nan 8.370 nan 0.000 0.417 130 F N 1.018 120.992 119.950 0.040 0.000 2.389 130 F HA 0.240 4.767 4.527 0.000 0.000 0.337 130 F C 1.494 177.300 175.800 0.010 0.000 1.112 130 F CA -0.004 58.004 58.000 0.013 0.000 1.192 130 F CB 0.630 39.629 39.000 -0.003 0.000 1.185 130 F HN -0.372 nan 8.300 nan 0.000 0.552 131 K N 2.402 122.906 120.400 0.174 0.000 2.276 131 K HA 0.074 4.394 4.320 0.000 0.000 0.283 131 K C 0.700 177.361 176.600 0.101 0.000 1.044 131 K CA -0.430 55.917 56.287 0.100 0.000 0.944 131 K CB 0.892 33.428 32.500 0.060 0.000 1.012 131 K HN 0.558 nan 8.250 nan 0.000 0.472 132 E N 1.363 121.611 120.200 0.081 0.000 2.268 132 E HA -0.162 4.188 4.350 0.000 0.000 0.195 132 E C 0.091 176.707 176.600 0.027 0.000 0.995 132 E CA 1.258 57.700 56.400 0.069 0.000 0.836 132 E CB 0.127 29.875 29.700 0.079 0.000 0.763 132 E HN 0.512 nan 8.360 nan 0.000 0.491 133 D N -0.194 120.222 120.400 0.025 0.000 2.696 133 D HA 0.182 4.822 4.640 0.000 0.000 0.269 133 D C 0.260 176.564 176.300 0.007 0.000 1.319 133 D CA -0.090 53.916 54.000 0.010 0.000 0.826 133 D CB 0.210 41.019 40.800 0.014 0.000 1.086 133 D HN 0.032 nan 8.370 nan 0.000 0.481 134 G N -0.400 108.406 108.800 0.010 0.000 2.508 134 G HA2 -0.007 3.954 3.960 0.000 0.000 0.278 134 G HA3 -0.007 3.954 3.960 0.000 0.000 0.278 134 G C 1.147 176.032 174.900 -0.025 0.000 1.389 134 G CA -0.333 44.772 45.100 0.010 0.000 1.050 134 G HN 0.077 nan 8.290 nan 0.000 0.522 135 N N -0.885 117.801 118.700 -0.024 0.000 2.244 135 N HA -0.086 4.654 4.740 0.000 0.000 0.183 135 N C 2.124 177.546 175.510 -0.147 0.000 1.016 135 N CA 0.759 53.778 53.050 -0.052 0.000 0.866 135 N CB -0.155 38.322 38.487 -0.016 0.000 0.980 135 N HN 0.361 nan 8.380 nan 0.000 0.430 136 I N 0.893 121.337 120.570 -0.211 0.000 2.185 136 I HA -0.105 4.065 4.170 0.000 0.000 0.235 136 I C 2.237 178.065 176.117 -0.481 0.000 1.069 136 I CA 0.676 61.739 61.300 -0.396 0.000 1.354 136 I CB -0.605 37.066 38.000 -0.550 0.000 1.093 136 I HN -0.017 nan 8.210 nan 0.000 0.411 137 L N 0.311 121.312 121.223 -0.370 0.000 2.191 137 L HA -0.123 4.217 4.340 0.000 0.000 0.212 137 L C 2.232 178.915 176.870 -0.312 0.000 1.103 137 L CA 1.362 55.980 54.840 -0.370 0.000 0.769 137 L CB -1.028 40.925 42.059 -0.177 0.000 0.908 137 L HN 0.454 nan 8.230 nan 0.000 0.438 138 G N -2.939 105.746 108.800 -0.192 0.000 2.920 138 G HA2 -0.096 3.864 3.960 0.000 0.000 0.208 138 G HA3 -0.096 3.864 3.960 0.000 0.000 0.208 138 G C 0.309 175.210 174.900 0.001 0.000 1.159 138 G CA -0.206 44.851 45.100 -0.072 0.000 0.784 138 G HN 0.546 nan 8.290 nan 0.000 0.535 139 H N -0.691 118.320 119.070 -0.099 0.000 2.819 139 H HA -0.105 4.451 4.556 0.000 0.000 0.323 139 H C 0.639 175.942 175.328 -0.041 0.000 1.243 139 H CA 1.242 57.240 56.048 -0.084 0.000 1.163 139 H CB -1.335 28.375 29.762 -0.086 0.000 1.493 139 H HN 0.482 nan 8.280 nan 0.000 0.434 140 K N 0.588 121.004 120.400 0.027 0.000 2.414 140 K HA 0.306 4.627 4.320 0.000 0.000 0.204 140 K C 0.716 177.344 176.600 0.046 0.000 1.026 140 K CA -0.088 56.223 56.287 0.039 0.000 1.108 140 K CB 1.143 33.656 32.500 0.021 0.000 0.855 140 K HN 0.138 nan 8.250 nan 0.000 0.517 141 L N 2.043 123.294 121.223 0.046 0.000 2.326 141 L HA 0.226 4.566 4.340 0.000 0.000 0.278 141 L C 0.440 177.382 176.870 0.118 0.000 1.092 141 L CA -0.435 54.446 54.840 0.068 0.000 0.810 141 L CB 0.900 42.975 42.059 0.026 0.000 1.153 141 L HN 0.156 nan 8.230 nan 0.000 0.439 142 E N 1.210 121.483 120.200 0.122 0.000 2.436 142 E HA -0.107 4.244 4.350 0.000 0.000 0.262 142 E C -0.917 175.806 176.600 0.204 0.000 1.063 142 E CA 0.142 56.630 56.400 0.146 0.000 0.944 142 E CB 0.532 30.301 29.700 0.115 0.000 0.950 142 E HN 0.337 nan 8.360 nan 0.000 0.444 143 Y N 4.277 124.634 120.300 0.095 0.000 2.636 143 Y HA 0.117 4.668 4.550 0.000 0.000 0.334 143 Y C -0.838 175.130 175.900 0.114 0.000 1.286 143 Y CA -0.321 57.845 58.100 0.109 0.000 1.688 143 Y CB -0.708 37.795 38.460 0.072 0.000 1.662 143 Y HN 0.483 nan 8.280 nan 0.000 0.465 144 N N 1.433 120.118 118.700 -0.025 0.000 3.046 144 N HA 0.323 5.063 4.740 0.000 0.000 0.243 144 N C -2.353 173.230 175.510 0.121 0.000 1.452 144 N CA -1.022 52.025 53.050 -0.005 0.000 0.882 144 N CB 1.159 39.679 38.487 0.056 0.000 1.425 144 N HN 0.198 nan 8.380 nan 0.000 0.517 145 Y N -0.505 119.782 120.300 -0.021 0.000 2.553 145 Y HA 0.557 5.107 4.550 0.000 0.000 0.347 145 Y C -0.929 174.987 175.900 0.027 0.000 1.019 145 Y CA -0.743 57.385 58.100 0.046 0.000 1.032 145 Y CB 1.896 40.382 38.460 0.044 0.000 1.284 145 Y HN 0.613 nan 8.280 nan 0.000 0.466 146 N N 0.350 118.910 118.700 -0.233 0.000 2.671 146 N HA 0.463 5.203 4.740 0.000 0.000 0.303 146 N C -1.498 173.787 175.510 -0.376 0.000 1.277 146 N CA -0.595 52.282 53.050 -0.288 0.000 0.933 146 N CB 1.633 39.871 38.487 -0.416 0.000 1.190 146 N HN 0.460 nan 8.380 nan 0.000 0.600 147 S N -0.540 114.835 115.700 -0.541 0.000 2.454 147 S HA 0.512 4.982 4.470 0.000 0.000 0.306 147 S C -0.990 173.264 174.600 -0.577 0.000 1.100 147 S CA -0.568 57.409 58.200 -0.372 0.000 1.087 147 S CB 0.655 63.761 63.200 -0.157 0.000 1.019 147 S HN 0.444 nan 8.310 nan 0.000 0.480 148 H N 0.723 119.754 119.070 -0.066 0.000 2.907 148 H HA 0.537 5.093 4.556 0.000 0.000 0.361 148 H C -0.720 174.503 175.328 -0.175 0.000 1.194 148 H CA -1.090 54.889 56.048 -0.115 0.000 1.152 148 H CB 0.948 30.638 29.762 -0.121 0.000 1.867 148 H HN 0.376 nan 8.280 nan 0.000 0.561 149 N N 0.781 119.412 118.700 -0.116 0.000 2.446 149 N HA 0.237 4.977 4.740 0.000 0.000 0.265 149 N C -1.150 174.013 175.510 -0.579 0.000 0.975 149 N CA -0.433 52.384 53.050 -0.389 0.000 0.928 149 N CB 2.173 40.252 38.487 -0.680 0.000 1.160 149 N HN 0.184 nan 8.380 nan 0.000 0.495 150 V N 3.919 123.507 119.914 -0.543 0.000 2.334 150 V HA 0.203 4.323 4.120 0.000 0.000 0.267 150 V C -0.575 175.294 176.094 -0.375 0.000 1.040 150 V CA -0.569 61.384 62.300 -0.578 0.000 0.866 150 V CB -0.643 30.755 31.823 -0.708 0.000 1.019 150 V HN 0.436 nan 8.190 nan 0.000 0.468 151 Y N 5.419 125.745 120.300 0.044 0.000 2.393 151 Y HA 0.489 5.039 4.550 0.000 0.000 0.338 151 Y C 0.486 176.393 175.900 0.011 0.000 1.029 151 Y CA -0.334 57.792 58.100 0.044 0.000 1.239 151 Y CB 0.478 38.961 38.460 0.039 0.000 1.170 151 Y HN 0.437 nan 8.280 nan 0.000 0.515 152 I N 4.729 125.314 120.570 0.026 0.000 2.648 152 I HA 0.563 4.733 4.170 0.000 0.000 0.304 152 I C -0.300 175.810 176.117 -0.012 0.000 1.009 152 I CA -0.929 60.331 61.300 -0.066 0.000 1.114 152 I CB 2.029 39.851 38.000 -0.297 0.000 1.293 152 I HN 0.581 nan 8.210 nan 0.000 0.449 153 M N 3.464 123.071 119.600 0.011 0.000 2.534 153 M HA 0.620 5.100 4.480 0.000 0.000 0.280 153 M C -1.754 174.541 176.300 -0.008 0.000 1.217 153 M CA -0.459 54.864 55.300 0.038 0.000 0.893 153 M CB 2.203 34.829 32.600 0.044 0.000 1.730 153 M HN 0.674 nan 8.290 nan 0.000 0.483 154 A N 1.644 124.468 122.820 0.006 0.000 2.340 154 A HA 0.473 4.793 4.320 0.000 0.000 0.268 154 A C -0.794 176.762 177.584 -0.047 0.000 1.100 154 A CA -0.167 51.847 52.037 -0.039 0.000 0.803 154 A CB 0.367 19.366 19.000 -0.002 0.000 1.043 154 A HN 0.745 nan 8.150 nan 0.000 0.488 155 D N 1.677 122.026 120.400 -0.084 0.000 2.434 155 D HA 0.181 4.821 4.640 0.000 0.000 0.275 155 D C 0.792 177.066 176.300 -0.043 0.000 1.172 155 D CA -0.386 53.580 54.000 -0.056 0.000 0.916 155 D CB 0.440 41.198 40.800 -0.070 0.000 1.041 155 D HN 0.473 nan 8.370 nan 0.000 0.501 156 K N 1.263 121.651 120.400 -0.021 0.000 2.059 156 K HA -0.230 4.090 4.320 0.000 0.000 0.212 156 K C 1.593 178.191 176.600 -0.003 0.000 1.050 156 K CA 1.271 57.553 56.287 -0.009 0.000 0.927 156 K CB -0.010 32.490 32.500 0.001 0.000 0.714 156 K HN 0.534 nan 8.250 nan 0.000 0.447 157 Q N 0.801 120.600 119.800 -0.002 0.000 2.084 157 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 157 Q C 1.719 177.723 176.000 0.007 0.000 0.978 157 Q CA 1.461 57.266 55.803 0.004 0.000 0.844 157 Q CB -0.104 28.637 28.738 0.005 0.000 0.898 157 Q HN 0.408 nan 8.270 nan 0.000 0.426 158 K N 0.353 120.753 120.400 0.000 0.000 2.404 158 K HA 0.031 4.351 4.320 0.000 0.000 0.194 158 K C 0.183 176.792 176.600 0.014 0.000 1.023 158 K CA 0.140 56.432 56.287 0.008 0.000 1.094 158 K CB 0.154 32.655 32.500 0.002 0.000 0.841 158 K HN 0.090 nan 8.250 nan 0.000 0.523 159 N N 0.527 119.231 118.700 0.006 0.000 2.758 159 N HA -0.158 4.582 4.740 0.000 0.000 0.248 159 N C -0.562 174.959 175.510 0.018 0.000 1.076 159 N CA 0.981 54.046 53.050 0.025 0.000 0.696 159 N CB -1.064 37.457 38.487 0.057 0.000 0.979 159 N HN 0.470 nan 8.380 nan 0.000 0.550 160 G N -1.011 107.720 108.800 -0.115 0.000 2.896 160 G HA2 0.686 4.647 3.960 0.000 0.000 0.247 160 G HA3 0.686 4.647 3.960 0.000 0.000 0.247 160 G C -0.560 174.007 174.900 -0.554 0.000 1.187 160 G CA -0.296 44.555 45.100 -0.414 0.000 0.837 160 G HN 0.585 nan 8.290 nan 0.000 0.559 161 I N -1.854 118.261 120.570 -0.759 0.000 2.846 161 I HA 0.857 5.027 4.170 0.000 0.000 0.307 161 I C -0.844 175.121 176.117 -0.252 0.000 1.053 161 I CA -1.151 59.853 61.300 -0.493 0.000 1.050 161 I CB 2.516 40.136 38.000 -0.632 0.000 1.239 161 I HN 0.545 nan 8.210 nan 0.000 0.439 162 K N 3.757 124.086 120.400 -0.118 0.000 2.426 162 K HA 0.739 5.059 4.320 0.000 0.000 0.254 162 K C -2.112 174.512 176.600 0.040 0.000 0.936 162 K CA -0.571 55.707 56.287 -0.016 0.000 0.801 162 K CB 2.354 34.860 32.500 0.011 0.000 1.139 162 K HN 0.643 nan 8.250 nan 0.000 0.424 163 V N 3.544 123.519 119.914 0.101 0.000 2.735 163 V HA 0.504 4.624 4.120 0.000 0.000 0.310 163 V C -0.784 175.421 176.094 0.186 0.000 1.061 163 V CA -0.935 61.470 62.300 0.175 0.000 0.913 163 V CB 1.908 33.885 31.823 0.256 0.000 1.005 163 V HN 0.913 nan 8.190 nan 0.000 0.428 164 N N 3.638 122.474 118.700 0.226 0.000 2.264 164 N HA 0.800 5.540 4.740 0.000 0.000 0.288 164 N C -1.350 174.336 175.510 0.293 0.000 1.094 164 N CA -0.279 52.813 53.050 0.070 0.000 0.817 164 N CB 3.254 41.728 38.487 -0.022 0.000 1.604 164 N HN 0.709 nan 8.380 nan 0.000 0.473 165 F N -1.527 118.371 119.950 -0.086 0.000 2.890 165 F HA 0.456 4.983 4.527 0.000 0.000 0.326 165 F C -2.005 173.720 175.800 -0.125 0.000 1.143 165 F CA -1.127 56.837 58.000 -0.061 0.000 0.906 165 F CB 1.013 39.945 39.000 -0.114 0.000 1.303 165 F HN 0.096 nan 8.300 nan 0.000 0.447 166 K N 2.519 122.945 120.400 0.045 0.000 2.376 166 K HA 0.632 4.952 4.320 0.000 0.000 0.257 166 K C -1.263 175.283 176.600 -0.089 0.000 0.939 166 K CA -0.779 55.466 56.287 -0.071 0.000 0.809 166 K CB 2.038 34.526 32.500 -0.020 0.000 1.121 166 K HN 0.473 nan 8.250 nan 0.000 0.425 167 I N 3.087 123.498 120.570 -0.264 0.000 2.396 167 I HA 0.275 4.446 4.170 0.000 0.000 0.292 167 I C 0.161 176.087 176.117 -0.318 0.000 0.999 167 I CA -0.574 60.409 61.300 -0.528 0.000 1.310 167 I CB 1.311 38.948 38.000 -0.606 0.000 1.404 167 I HN 0.480 nan 8.210 nan 0.000 0.496 168 R N 5.197 125.619 120.500 -0.130 0.000 2.246 168 R HA 0.352 4.692 4.340 0.000 0.000 0.332 168 R C -0.704 175.478 176.300 -0.197 0.000 0.974 168 R CA -0.621 55.422 56.100 -0.095 0.000 0.837 168 R CB 0.904 31.203 30.300 -0.001 0.000 1.145 168 R HN 0.460 nan 8.270 nan 0.000 0.467 169 H N 2.108 121.194 119.070 0.026 0.000 2.552 169 H HA 0.180 4.736 4.556 0.000 0.000 0.311 169 H C -0.193 175.155 175.328 0.033 0.000 1.071 169 H CA -0.673 55.391 56.048 0.027 0.000 1.307 169 H CB 1.041 30.870 29.762 0.111 0.000 1.416 169 H HN 0.334 nan 8.280 nan 0.000 0.464 170 N N 3.395 122.176 118.700 0.136 0.000 2.452 170 N HA 0.050 4.790 4.740 0.000 0.000 0.266 170 N C 0.053 175.626 175.510 0.105 0.000 1.175 170 N CA -0.188 52.918 53.050 0.093 0.000 0.945 170 N CB 0.599 39.124 38.487 0.064 0.000 1.063 170 N HN 0.393 nan 8.380 nan 0.000 0.472 171 I N 1.387 122.009 120.570 0.087 0.000 2.499 171 I HA 0.044 4.214 4.170 0.000 0.000 0.296 171 I C 1.910 178.063 176.117 0.060 0.000 0.992 171 I CA -0.391 60.953 61.300 0.074 0.000 1.297 171 I CB 1.020 39.059 38.000 0.066 0.000 1.410 171 I HN 0.540 nan 8.210 nan 0.000 0.507 172 E N 2.326 122.560 120.200 0.057 0.000 2.338 172 E HA -0.207 4.143 4.350 0.000 0.000 0.197 172 E C 0.397 177.021 176.600 0.040 0.000 1.007 172 E CA 1.023 57.453 56.400 0.051 0.000 0.849 172 E CB -0.283 29.448 29.700 0.052 0.000 0.774 172 E HN 0.734 nan 8.360 nan 0.000 0.506 173 D N 0.222 120.644 120.400 0.037 0.000 2.336 173 D HA 0.037 4.677 4.640 0.000 0.000 0.229 173 D C 1.367 177.685 176.300 0.029 0.000 1.061 173 D CA 0.723 54.741 54.000 0.030 0.000 0.875 173 D CB 0.346 41.162 40.800 0.027 0.000 0.904 173 D HN 0.346 nan 8.370 nan 0.000 0.525 174 G N -0.104 108.715 108.800 0.033 0.000 2.234 174 G HA2 -0.283 3.677 3.960 0.000 0.000 0.235 174 G HA3 -0.283 3.677 3.960 0.000 0.000 0.235 174 G C 0.508 175.426 174.900 0.030 0.000 0.997 174 G CA 0.348 45.465 45.100 0.029 0.000 0.623 174 G HN 0.827 nan 8.290 nan 0.000 0.514 175 S N -0.493 115.228 115.700 0.034 0.000 2.634 175 S HA 0.755 5.225 4.470 0.000 0.000 0.261 175 S C 0.367 174.994 174.600 0.046 0.000 1.271 175 S CA 0.232 58.454 58.200 0.036 0.000 0.985 175 S CB 2.014 65.237 63.200 0.038 0.000 0.968 175 S HN 1.960 nan 8.310 nan 0.000 0.568 176 V N -0.488 119.455 119.914 0.048 0.000 2.823 176 V HA 0.659 4.779 4.120 0.000 0.000 0.312 176 V C -1.062 175.079 176.094 0.079 0.000 1.072 176 V CA -0.732 61.605 62.300 0.063 0.000 0.937 176 V CB 1.552 33.399 31.823 0.041 0.000 1.013 176 V HN 1.092 nan 8.190 nan 0.000 0.430 177 Q N 3.305 123.179 119.800 0.123 0.000 2.333 177 Q HA 0.560 4.900 4.340 0.000 0.000 0.268 177 Q C -1.633 174.465 176.000 0.165 0.000 1.007 177 Q CA -0.886 55.009 55.803 0.153 0.000 0.810 177 Q CB 1.861 30.721 28.738 0.203 0.000 1.264 177 Q HN 0.840 nan 8.270 nan 0.000 0.452 178 L N 2.670 123.958 121.223 0.109 0.000 2.397 178 L HA 0.504 4.844 4.340 0.000 0.000 0.271 178 L C -0.401 176.505 176.870 0.059 0.000 1.148 178 L CA 0.421 55.294 54.840 0.056 0.000 0.825 178 L CB 1.345 43.422 42.059 0.029 0.000 1.117 178 L HN 0.742 nan 8.230 nan 0.000 0.456 179 A N 3.305 126.101 122.820 -0.040 0.000 2.323 179 A HA 0.332 4.653 4.320 0.000 0.000 0.305 179 A C -0.476 177.033 177.584 -0.125 0.000 1.275 179 A CA -0.682 51.219 52.037 -0.227 0.000 0.804 179 A CB 0.115 18.898 19.000 -0.363 0.000 1.152 179 A HN 0.664 nan 8.150 nan 0.000 0.487 180 D N 1.749 122.090 120.400 -0.099 0.000 2.339 180 D HA 0.175 4.815 4.640 0.000 0.000 0.256 180 D C -0.714 175.491 176.300 -0.158 0.000 1.214 180 D CA 0.694 54.666 54.000 -0.047 0.000 0.877 180 D CB 0.421 41.330 40.800 0.182 0.000 1.111 180 D HN 0.566 nan 8.370 nan 0.000 0.478 181 H N 2.229 120.932 119.070 -0.612 0.000 2.476 181 H HA 0.260 4.816 4.556 0.000 0.000 0.328 181 H C -0.824 174.070 175.328 -0.725 0.000 1.073 181 H CA -0.243 55.394 56.048 -0.685 0.000 1.229 181 H CB 0.593 29.555 29.762 -1.334 0.000 1.432 181 H HN 0.308 nan 8.280 nan 0.000 0.477 182 Y N 1.922 122.164 120.300 -0.097 0.000 2.345 182 Y HA 0.287 4.838 4.550 0.000 0.000 0.331 182 Y C 0.226 176.138 175.900 0.020 0.000 0.959 182 Y CA -0.579 57.520 58.100 -0.001 0.000 1.204 182 Y CB 1.339 39.833 38.460 0.056 0.000 1.135 182 Y HN 0.548 nan 8.280 nan 0.000 0.477 183 Q N 2.918 122.812 119.800 0.157 0.000 2.433 183 Q HA 0.596 4.936 4.340 0.000 0.000 0.279 183 Q C -1.660 174.427 176.000 0.146 0.000 1.105 183 Q CA -0.992 54.914 55.803 0.171 0.000 0.815 183 Q CB 2.726 31.609 28.738 0.243 0.000 1.403 183 Q HN 0.747 nan 8.270 nan 0.000 0.435 184 Q N 2.394 122.273 119.800 0.132 0.000 2.313 184 Q HA 0.375 4.715 4.340 0.000 0.000 0.255 184 Q C -2.043 174.010 176.000 0.088 0.000 0.944 184 Q CA -0.468 55.383 55.803 0.079 0.000 0.881 184 Q CB 1.482 30.268 28.738 0.079 0.000 1.375 184 Q HN 0.730 nan 8.270 nan 0.000 0.422 185 N N 1.628 120.328 118.700 -0.000 0.000 2.314 185 N HA 0.577 5.318 4.740 0.000 0.000 0.294 185 N C -1.579 173.934 175.510 0.004 0.000 1.029 185 N CA -0.315 52.764 53.050 0.049 0.000 0.845 185 N CB 2.275 40.735 38.487 -0.044 0.000 1.321 185 N HN 0.579 nan 8.380 nan 0.000 0.481 186 T N -1.213 113.461 114.554 0.200 0.000 2.886 186 T HA 0.616 4.966 4.350 0.000 0.000 0.292 186 T C -3.022 171.888 174.700 0.349 0.000 1.012 186 T CA -2.356 59.873 62.100 0.215 0.000 0.982 186 T CB 2.025 70.972 68.868 0.132 0.000 1.018 186 T HN 0.051 nan 8.240 nan 0.000 0.451 187 P HA 0.304 nan 4.420 nan 0.000 0.269 187 P C 0.553 177.966 177.300 0.189 0.000 1.215 187 P CA -0.421 62.847 63.100 0.279 0.000 0.780 187 P CB 0.604 32.422 31.700 0.197 0.000 0.898 188 I N 0.223 120.886 120.570 0.155 0.000 2.731 188 I HA 0.078 4.249 4.170 0.000 0.000 0.260 188 I C 1.569 177.732 176.117 0.077 0.000 1.138 188 I CA 0.607 61.970 61.300 0.106 0.000 1.461 188 I CB -0.575 37.477 38.000 0.087 0.000 1.128 188 I HN 0.405 nan 8.210 nan 0.000 0.438 189 G N 0.319 109.161 108.800 0.070 0.000 2.616 189 G HA2 0.040 4.000 3.960 0.000 0.000 0.268 189 G HA3 0.040 4.000 3.960 0.000 0.000 0.268 189 G C 0.046 174.974 174.900 0.046 0.000 1.213 189 G CA -0.196 44.933 45.100 0.048 0.000 0.926 189 G HN 0.094 nan 8.290 nan 0.000 0.523 190 D N -0.262 120.158 120.400 0.032 0.000 2.346 190 D HA 0.072 4.712 4.640 0.000 0.000 0.206 190 D C 1.852 178.166 176.300 0.023 0.000 1.001 190 D CA 0.493 54.510 54.000 0.029 0.000 0.871 190 D CB -0.156 40.657 40.800 0.022 0.000 0.943 190 D HN 0.471 nan 8.370 nan 0.000 0.518 191 G N 2.251 111.061 108.800 0.016 0.000 2.902 191 G HA2 0.121 4.082 3.960 0.000 0.000 0.240 191 G HA3 0.121 4.082 3.960 0.000 0.000 0.240 191 G C -2.283 172.620 174.900 0.006 0.000 1.244 191 G CA -0.540 44.563 45.100 0.005 0.000 0.862 191 G HN 0.029 nan 8.290 nan 0.000 0.603 192 P HA 0.431 nan 4.420 nan 0.000 0.290 192 P C -0.311 176.979 177.300 -0.018 0.000 1.276 192 P CA -0.508 62.590 63.100 -0.004 0.000 0.808 192 P CB 1.541 33.234 31.700 -0.011 0.000 0.966 193 V N 0.950 120.864 119.914 -0.001 0.000 2.864 193 V HA 0.525 4.645 4.120 0.000 0.000 0.314 193 V C -0.313 175.784 176.094 0.006 0.000 1.073 193 V CA -1.330 60.954 62.300 -0.026 0.000 0.956 193 V CB 1.526 33.343 31.823 -0.010 0.000 1.023 193 V HN 0.273 nan 8.190 nan 0.000 0.435 194 L N 3.578 124.783 121.223 -0.031 0.000 2.462 194 L HA 0.341 4.681 4.340 0.000 0.000 0.272 194 L C -0.235 176.677 176.870 0.069 0.000 1.166 194 L CA 0.032 54.855 54.840 -0.029 0.000 0.880 194 L CB 0.288 42.281 42.059 -0.110 0.000 1.142 194 L HN 0.501 nan 8.230 nan 0.000 0.473 195 L N 6.185 127.424 121.223 0.027 0.000 2.265 195 L HA 0.474 4.814 4.340 0.000 0.000 0.289 195 L C -1.910 174.976 176.870 0.026 0.000 1.033 195 L CA -1.758 53.100 54.840 0.030 0.000 0.814 195 L CB 1.311 43.378 42.059 0.013 0.000 1.203 195 L HN 0.438 nan 8.230 nan 0.000 0.423 196 P HA 0.275 nan 4.420 nan 0.000 0.282 196 P C -1.075 176.397 177.300 0.286 0.000 1.259 196 P CA -0.627 62.614 63.100 0.235 0.000 0.826 196 P CB 1.442 33.325 31.700 0.306 0.000 1.064 197 D N 0.475 121.144 120.400 0.449 0.000 2.344 197 D HA 0.131 4.771 4.640 0.000 0.000 0.244 197 D C 0.149 176.595 176.300 0.244 0.000 1.134 197 D CA 0.078 54.225 54.000 0.244 0.000 0.930 197 D CB -0.006 40.906 40.800 0.187 0.000 1.175 197 D HN 0.220 nan 8.370 nan 0.000 0.437 198 N N 2.001 120.808 118.700 0.178 0.000 2.294 198 N HA 0.001 4.741 4.740 0.000 0.000 0.263 198 N C 0.124 175.790 175.510 0.259 0.000 1.281 198 N CA 0.706 53.869 53.050 0.189 0.000 0.846 198 N CB 0.075 38.638 38.487 0.126 0.000 1.061 198 N HN 0.447 nan 8.380 nan 0.000 0.478 199 H N -0.445 118.688 119.070 0.104 0.000 3.110 199 H HA 0.512 5.068 4.556 0.000 0.000 0.277 199 H C -1.133 174.330 175.328 0.226 0.000 1.571 199 H CA -0.842 55.259 56.048 0.089 0.000 1.206 199 H CB 0.757 30.470 29.762 -0.081 0.000 1.852 199 H HN 0.503 nan 8.280 nan 0.000 0.629 200 Y N -0.691 119.565 120.300 -0.074 0.000 2.670 200 Y HA 0.678 5.228 4.550 0.000 0.000 0.334 200 Y C -2.056 173.717 175.900 -0.211 0.000 1.185 200 Y CA -1.417 56.535 58.100 -0.247 0.000 1.053 200 Y CB 1.237 39.495 38.460 -0.337 0.000 1.298 200 Y HN 0.553 nan 8.280 nan 0.000 0.459 201 L N 2.077 123.243 121.223 -0.095 0.000 2.334 201 L HA 0.601 4.942 4.340 0.000 0.000 0.276 201 L C -0.344 176.516 176.870 -0.017 0.000 1.014 201 L CA -1.084 53.666 54.840 -0.150 0.000 0.815 201 L CB 2.097 44.042 42.059 -0.191 0.000 1.268 201 L HN 0.721 nan 8.230 nan 0.000 0.428 202 S N 1.017 116.703 115.700 -0.024 0.000 2.422 202 S HA 0.446 4.917 4.470 0.000 0.000 0.298 202 S C -0.014 174.579 174.600 -0.011 0.000 1.118 202 S CA -0.577 57.636 58.200 0.021 0.000 1.083 202 S CB 0.935 64.169 63.200 0.057 0.000 0.971 202 S HN 0.688 nan 8.310 nan 0.000 0.478 203 T N 2.324 116.874 114.554 -0.007 0.000 2.895 203 T HA 0.693 5.044 4.350 0.000 0.000 0.283 203 T C -0.779 173.958 174.700 0.062 0.000 1.014 203 T CA -0.869 61.249 62.100 0.031 0.000 1.037 203 T CB 1.225 70.117 68.868 0.040 0.000 1.006 203 T HN 0.540 nan 8.240 nan 0.000 0.468 204 Q N 0.965 120.831 119.800 0.109 0.000 2.315 204 Q HA 0.647 4.988 4.340 0.000 0.000 0.273 204 Q C -1.442 174.653 176.000 0.158 0.000 1.053 204 Q CA -0.914 54.964 55.803 0.125 0.000 0.817 204 Q CB 2.797 31.614 28.738 0.132 0.000 1.326 204 Q HN 0.778 nan 8.270 nan 0.000 0.423 205 S N 0.718 116.513 115.700 0.159 0.000 2.548 205 S HA 0.806 5.276 4.470 0.000 0.000 0.276 205 S C -1.513 173.150 174.600 0.105 0.000 1.129 205 S CA -0.750 57.518 58.200 0.113 0.000 0.931 205 S CB 1.842 65.089 63.200 0.077 0.000 1.068 205 S HN 0.638 nan 8.310 nan 0.000 0.480 206 A N 3.265 126.118 122.820 0.056 0.000 2.319 206 A HA 0.747 5.068 4.320 0.000 0.000 0.310 206 A C -0.733 176.848 177.584 -0.005 0.000 1.152 206 A CA -0.630 51.434 52.037 0.045 0.000 0.783 206 A CB 0.392 19.432 19.000 0.067 0.000 1.184 206 A HN 0.766 nan 8.150 nan 0.000 0.474 207 L N 2.488 123.682 121.223 -0.049 0.000 2.334 207 L HA 0.689 5.029 4.340 0.000 0.000 0.277 207 L C 0.592 177.490 176.870 0.048 0.000 1.075 207 L CA -0.302 54.457 54.840 -0.135 0.000 0.804 207 L CB 1.438 43.161 42.059 -0.560 0.000 1.174 207 L HN 0.892 nan 8.230 nan 0.000 0.438 208 S N 1.539 117.338 115.700 0.164 0.000 2.705 208 S HA 0.670 5.140 4.470 0.000 0.000 0.280 208 S C -1.208 173.501 174.600 0.181 0.000 1.174 208 S CA -1.170 57.162 58.200 0.220 0.000 0.823 208 S CB 2.563 65.826 63.200 0.104 0.000 1.162 208 S HN 0.389 nan 8.310 nan 0.000 0.487 209 K N 1.067 121.514 120.400 0.077 0.000 2.259 209 K HA 0.444 4.764 4.320 0.000 0.000 0.252 209 K C -1.491 175.215 176.600 0.177 0.000 0.936 209 K CA -0.556 55.758 56.287 0.045 0.000 0.810 209 K CB 1.729 34.170 32.500 -0.098 0.000 1.143 209 K HN 0.766 nan 8.250 nan 0.000 0.427 210 D N 3.368 123.997 120.400 0.382 0.000 2.358 210 D HA 0.093 4.733 4.640 0.000 0.000 0.258 210 D C -1.595 174.736 176.300 0.052 0.000 1.223 210 D CA -1.831 52.227 54.000 0.098 0.000 0.886 210 D CB 1.241 41.978 40.800 -0.106 0.000 1.120 210 D HN 0.086 nan 8.370 nan 0.000 0.482 211 P HA -0.068 nan 4.420 nan 0.000 0.218 211 P C 0.215 177.506 177.300 -0.014 0.000 1.148 211 P CA 0.943 64.048 63.100 0.010 0.000 0.822 211 P CB 0.251 31.952 31.700 0.002 0.000 0.784 212 N N -0.792 117.883 118.700 -0.042 0.000 2.327 212 N HA 0.068 4.808 4.740 0.000 0.000 0.231 212 N C -0.260 175.192 175.510 -0.098 0.000 1.130 212 N CA -0.020 52.996 53.050 -0.057 0.000 0.845 212 N CB -0.088 38.369 38.487 -0.050 0.000 1.073 212 N HN 0.040 nan 8.380 nan 0.000 0.496 213 E N 0.108 120.221 120.200 -0.146 0.000 2.165 213 E HA 0.241 4.591 4.350 0.000 0.000 0.266 213 E C 0.173 176.697 176.600 -0.127 0.000 0.889 213 E CA -0.358 55.891 56.400 -0.252 0.000 0.756 213 E CB 0.832 30.123 29.700 -0.682 0.000 1.131 213 E HN -0.056 nan 8.360 nan 0.000 0.411 214 K N 2.671 123.028 120.400 -0.071 0.000 2.186 214 K HA 0.168 4.488 4.320 0.000 0.000 0.202 214 K C 0.319 176.942 176.600 0.037 0.000 1.052 214 K CA 0.281 56.564 56.287 -0.007 0.000 0.965 214 K CB 0.233 32.728 32.500 -0.009 0.000 0.746 214 K HN 0.348 nan 8.250 nan 0.000 0.457 215 R N 1.869 122.386 120.500 0.028 0.000 2.643 215 R HA -0.009 4.331 4.340 0.000 0.000 0.270 215 R C -0.194 176.254 176.300 0.247 0.000 1.061 215 R CA -0.265 55.895 56.100 0.100 0.000 1.107 215 R CB 0.294 30.639 30.300 0.075 0.000 0.999 215 R HN 0.011 nan 8.270 nan 0.000 0.460 216 D N 2.830 123.383 120.400 0.256 0.000 2.434 216 D HA -0.031 4.609 4.640 0.000 0.000 0.252 216 D C -0.446 176.196 176.300 0.570 0.000 1.185 216 D CA 0.813 55.035 54.000 0.370 0.000 0.886 216 D CB 0.277 41.250 40.800 0.289 0.000 1.148 216 D HN 0.535 nan 8.370 nan 0.000 0.483 217 H N 1.602 120.800 119.070 0.213 0.000 2.981 217 H HA 0.489 5.045 4.556 0.000 0.000 0.327 217 H C -1.625 173.179 175.328 -0.873 0.000 1.342 217 H CA -1.131 54.785 56.048 -0.220 0.000 1.123 217 H CB 0.958 30.655 29.762 -0.108 0.000 1.851 217 H HN 0.391 nan 8.280 nan 0.000 0.531 218 M N 2.496 121.491 119.600 -1.009 0.000 2.267 218 M HA 0.425 4.906 4.480 0.000 0.000 0.289 218 M C -2.005 174.208 176.300 -0.146 0.000 1.043 218 M CA -0.817 54.056 55.300 -0.712 0.000 0.928 218 M CB 1.899 33.922 32.600 -0.962 0.000 1.613 218 M HN 0.393 nan 8.290 nan 0.000 0.450 219 V N 5.525 125.423 119.914 -0.026 0.000 2.394 219 V HA 0.556 4.676 4.120 0.000 0.000 0.282 219 V C -0.860 175.242 176.094 0.013 0.000 1.031 219 V CA -0.678 61.636 62.300 0.023 0.000 0.881 219 V CB 1.601 33.453 31.823 0.049 0.000 0.982 219 V HN 0.784 nan 8.190 nan 0.000 0.451 220 L N 6.501 127.730 121.223 0.010 0.000 2.381 220 L HA 0.760 5.100 4.340 0.000 0.000 0.274 220 L C -1.239 175.595 176.870 -0.060 0.000 0.988 220 L CA -0.373 54.463 54.840 -0.006 0.000 0.824 220 L CB 1.693 43.801 42.059 0.082 0.000 1.263 220 L HN 0.609 nan 8.230 nan 0.000 0.410 221 L N 4.602 125.780 121.223 -0.076 0.000 2.333 221 L HA 0.704 5.044 4.340 0.000 0.000 0.280 221 L C -1.042 175.729 176.870 -0.165 0.000 1.004 221 L CA 0.153 54.906 54.840 -0.145 0.000 0.820 221 L CB 1.600 43.611 42.059 -0.080 0.000 1.247 221 L HN 0.830 nan 8.230 nan 0.000 0.416 222 E N 4.261 124.263 120.200 -0.330 0.000 2.304 222 E HA 0.447 4.797 4.350 0.000 0.000 0.277 222 E C -2.021 174.330 176.600 -0.415 0.000 0.898 222 E CA -0.528 55.733 56.400 -0.232 0.000 0.764 222 E CB 1.243 30.861 29.700 -0.137 0.000 1.216 222 E HN 0.512 nan 8.360 nan 0.000 0.419 223 F N 2.953 122.905 119.950 0.004 0.000 2.493 223 F HA 0.517 5.044 4.527 0.000 0.000 0.329 223 F C -0.565 175.231 175.800 -0.006 0.000 1.126 223 F CA -0.784 57.222 58.000 0.010 0.000 0.937 223 F CB 2.038 41.047 39.000 0.016 0.000 1.146 223 F HN 0.157 nan 8.300 nan 0.000 0.442 224 V N 2.334 122.334 119.914 0.144 0.000 2.638 224 V HA 0.628 4.748 4.120 0.000 0.000 0.306 224 V C -0.612 175.479 176.094 -0.004 0.000 1.052 224 V CA -0.585 61.736 62.300 0.035 0.000 0.885 224 V CB 2.289 34.093 31.823 -0.033 0.000 0.999 224 V HN 0.808 nan 8.190 nan 0.000 0.424 225 T N 3.250 117.767 114.554 -0.061 0.000 2.886 225 T HA 0.717 5.067 4.350 0.000 0.000 0.292 225 T C -0.050 174.497 174.700 -0.255 0.000 1.012 225 T CA -0.374 61.649 62.100 -0.128 0.000 0.982 225 T CB 1.852 70.681 68.868 -0.066 0.000 1.018 225 T HN 0.940 nan 8.240 nan 0.000 0.451 226 A N 2.047 124.609 122.820 -0.429 0.000 2.388 226 A HA 0.831 5.151 4.320 0.000 0.000 0.257 226 A C 0.300 177.637 177.584 -0.412 0.000 1.095 226 A CA -0.368 51.349 52.037 -0.532 0.000 0.791 226 A CB 0.041 18.421 19.000 -1.032 0.000 1.029 226 A HN 1.185 nan 8.150 nan 0.000 0.489 227 A N 0.896 123.392 122.820 -0.539 0.000 2.530 227 A HA 0.969 5.289 4.320 0.000 0.000 0.288 227 A C -0.091 177.164 177.584 -0.548 0.000 1.172 227 A CA -0.235 51.469 52.037 -0.556 0.000 0.733 227 A CB 1.589 20.154 19.000 -0.725 0.000 1.320 227 A HN 2.227 nan 8.150 nan 0.000 0.419 228 G N -0.239 108.409 108.800 -0.252 0.000 2.766 228 G HA2 0.557 4.518 3.960 0.000 0.000 0.297 228 G HA3 0.557 4.518 3.960 0.000 0.000 0.297 228 G C -1.133 173.830 174.900 0.105 0.000 1.431 228 G CA -0.594 44.481 45.100 -0.041 0.000 1.042 228 G HN 0.632 nan 8.290 nan 0.000 0.542 229 I N 1.342 122.022 120.570 0.183 0.000 2.668 229 I HA 0.169 4.340 4.170 0.000 0.000 0.285 229 I C 0.853 177.042 176.117 0.121 0.000 1.168 229 I CA 0.506 61.929 61.300 0.204 0.000 1.424 229 I CB 0.816 38.934 38.000 0.197 0.000 1.377 229 I HN 0.222 nan 8.210 nan 0.000 0.560 230 T N 7.768 122.388 114.554 0.109 0.000 2.738 230 T HA 0.459 4.809 4.350 0.000 0.000 0.298 230 T C 0.299 175.032 174.700 0.056 0.000 0.962 230 T CA -0.559 61.583 62.100 0.070 0.000 0.972 230 T CB 0.109 69.012 68.868 0.060 0.000 0.928 230 T HN 0.284 nan 8.240 nan 0.000 0.474 231 L N 2.491 123.741 121.223 0.044 0.000 2.467 231 L HA 0.409 4.750 4.340 0.000 0.000 0.270 231 L C 1.520 178.405 176.870 0.025 0.000 1.205 231 L CA -0.416 54.443 54.840 0.033 0.000 0.828 231 L CB 0.193 42.269 42.059 0.028 0.000 1.101 231 L HN 0.675 nan 8.230 nan 0.000 0.479 232 G N 0.569 109.379 108.800 0.018 0.000 2.504 232 G HA2 0.193 4.153 3.960 0.000 0.000 0.257 232 G HA3 0.193 4.153 3.960 0.000 0.000 0.257 232 G C 0.385 175.291 174.900 0.011 0.000 1.451 232 G CA -0.586 44.522 45.100 0.013 0.000 1.059 232 G HN 0.574 nan 8.290 nan 0.000 0.550 233 M N -0.209 119.396 119.600 0.008 0.000 2.618 233 M HA 0.180 4.660 4.480 0.000 0.000 0.240 233 M C 0.743 177.046 176.300 0.005 0.000 1.123 233 M CA 0.481 55.785 55.300 0.006 0.000 1.060 233 M CB -0.068 32.535 32.600 0.005 0.000 1.535 233 M HN 0.327 nan 8.290 nan 0.000 0.507 234 D N 0.397 120.800 120.400 0.005 0.000 2.349 234 D HA 0.068 4.709 4.640 0.000 0.000 0.214 234 D C 0.002 176.305 176.300 0.006 0.000 1.063 234 D CA 0.145 54.148 54.000 0.004 0.000 0.847 234 D CB -0.039 40.763 40.800 0.002 0.000 0.933 234 D HN 0.404 nan 8.370 nan 0.000 0.513 235 E N 0.000 120.205 120.200 0.008 0.000 2.725 235 E HA 0.000 4.350 4.350 0.000 0.000 0.291 235 E CA 0.000 56.407 56.400 0.011 0.000 0.976 235 E CB 0.000 29.706 29.700 0.010 0.000 0.812 235 E HN 0.000 nan 8.360 nan 0.000 0.440