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 1pyw_1_A DATA FIRST_RESID 4 DATA SEQUENCE EHVIIQAEFY LNPDQSGEFM FDFDGDEIFH VDMAKKETVW RLEEFGRFAS DATA SEQUENCE FEAQGALANI AVDKANLEIM TKRSNYTPIT NVPPEVTVLT NSPVELREPN DATA SEQUENCE VLIcFIDKFT PPVVNVTWLR NGKPVTTGVS ETVFLPREDH LFRKFHYLPF DATA SEQUENCE LPSTEDVYDc RVEHWGLDEP LLKHWEFDA 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.296 176.600 -0.506 0.000 1.382 4 E CA 0.000 56.230 56.400 -0.283 0.000 0.976 4 E CB 0.000 29.521 29.700 -0.298 0.000 0.812 5 H N 0.420 119.450 119.070 -0.066 0.000 2.930 5 H HA 0.633 5.190 4.556 0.000 0.000 0.371 5 H C -1.274 173.973 175.328 -0.136 0.000 1.169 5 H CA -0.709 55.256 56.048 -0.139 0.000 1.157 5 H CB 2.446 32.196 29.762 -0.020 0.000 1.789 5 H HN -0.043 nan 8.280 nan 0.000 0.547 6 V N 4.043 123.897 119.914 -0.101 0.000 2.623 6 V HA 0.380 4.500 4.120 0.000 0.000 0.304 6 V C -0.042 175.997 176.094 -0.091 0.000 1.054 6 V CA -0.592 61.659 62.300 -0.082 0.000 0.882 6 V CB 2.314 34.077 31.823 -0.100 0.000 1.002 6 V HN 0.537 nan 8.190 nan 0.000 0.424 7 I N 5.531 126.099 120.570 -0.003 0.000 2.389 7 I HA 0.542 4.712 4.170 0.000 0.000 0.288 7 I C -0.800 175.246 176.117 -0.119 0.000 0.999 7 I CA -0.389 60.925 61.300 0.024 0.000 1.129 7 I CB 1.755 39.834 38.000 0.133 0.000 1.288 7 I HN 0.449 nan 8.210 nan 0.000 0.444 8 I N 5.964 126.413 120.570 -0.201 0.000 2.436 8 I HA 0.278 4.449 4.170 0.000 0.000 0.289 8 I C -0.236 175.538 176.117 -0.572 0.000 1.010 8 I CA -0.602 60.516 61.300 -0.302 0.000 1.098 8 I CB 1.931 39.819 38.000 -0.188 0.000 1.266 8 I HN 0.567 nan 8.210 nan 0.000 0.434 9 Q N 5.840 125.211 119.800 -0.715 0.000 2.360 9 Q HA 0.650 4.990 4.340 0.000 0.000 0.254 9 Q C -1.128 174.547 176.000 -0.541 0.000 0.975 9 Q CA -0.554 54.660 55.803 -0.981 0.000 0.912 9 Q CB 1.354 29.547 28.738 -0.909 0.000 1.212 9 Q HN 0.807 nan 8.270 nan 0.000 0.452 10 A N 4.826 127.367 122.820 -0.465 0.000 2.331 10 A HA 0.633 4.954 4.320 0.000 0.000 0.320 10 A C -1.093 176.361 177.584 -0.216 0.000 1.138 10 A CA -0.632 51.266 52.037 -0.233 0.000 0.790 10 A CB 1.024 19.974 19.000 -0.083 0.000 1.206 10 A HN 0.863 nan 8.150 nan 0.000 0.470 11 E N 0.738 120.894 120.200 -0.074 0.000 2.416 11 E HA 0.789 5.140 4.350 0.000 0.000 0.273 11 E C -1.309 175.405 176.600 0.189 0.000 0.935 11 E CA -0.700 55.695 56.400 -0.008 0.000 0.784 11 E CB 2.348 32.074 29.700 0.043 0.000 1.301 11 E HN 0.818 nan 8.360 nan 0.000 0.454 12 F N -1.009 119.027 119.950 0.144 0.000 2.719 12 F HA 0.620 5.147 4.527 0.000 0.000 0.309 12 F C -2.276 173.622 175.800 0.163 0.000 1.138 12 F CA -1.179 56.906 58.000 0.142 0.000 0.943 12 F CB 1.028 40.108 39.000 0.134 0.000 1.304 12 F HN 0.522 nan 8.300 nan 0.000 0.445 13 Y N 2.876 123.435 120.300 0.431 0.000 2.442 13 Y HA 0.771 5.321 4.550 0.001 0.000 0.344 13 Y C -2.036 174.040 175.900 0.294 0.000 0.976 13 Y CA -1.311 56.969 58.100 0.300 0.000 1.040 13 Y CB 2.026 40.577 38.460 0.153 0.000 1.228 13 Y HN 0.957 nan 8.280 nan 0.000 0.451 14 L N 6.407 127.520 121.223 -0.183 0.000 2.381 14 L HA 0.598 4.938 4.340 0.000 0.000 0.274 14 L C -1.760 175.056 176.870 -0.092 0.000 0.988 14 L CA -0.338 54.463 54.840 -0.065 0.000 0.824 14 L CB 1.420 43.411 42.059 -0.112 0.000 1.263 14 L HN 0.672 nan 8.230 nan 0.000 0.410 15 N N 4.897 123.644 118.700 0.079 0.000 2.430 15 N HA 0.590 5.330 4.740 0.000 0.000 0.298 15 N C -2.098 173.430 175.510 0.030 0.000 1.130 15 N CA -1.359 51.755 53.050 0.107 0.000 0.894 15 N CB 1.885 40.477 38.487 0.175 0.000 1.209 15 N HN 0.505 nan 8.380 nan 0.000 0.503 16 P HA 0.188 nan 4.420 nan 0.000 0.257 16 P C -0.530 176.794 177.300 0.041 0.000 1.281 16 P CA 0.265 63.390 63.100 0.042 0.000 0.826 16 P CB 0.402 32.109 31.700 0.011 0.000 1.237 17 D N 0.632 121.045 120.400 0.022 0.000 2.264 17 D HA -0.112 4.528 4.640 0.000 0.000 0.208 17 D C 0.654 176.945 176.300 -0.015 0.000 0.966 17 D CA 0.598 54.614 54.000 0.027 0.000 0.864 17 D CB -0.304 40.525 40.800 0.047 0.000 0.933 17 D HN 0.155 nan 8.370 nan 0.000 0.499 18 Q N -0.802 118.951 119.800 -0.079 0.000 2.494 18 Q HA -0.154 4.186 4.340 0.000 0.000 0.272 18 Q C -0.809 175.000 176.000 -0.319 0.000 1.145 18 Q CA 0.171 55.891 55.803 -0.138 0.000 0.943 18 Q CB -1.897 26.897 28.738 0.094 0.000 1.338 18 Q HN 0.200 nan 8.270 nan 0.000 0.492 19 S N -0.187 115.283 115.700 -0.383 0.000 2.525 19 S HA 0.699 5.169 4.470 0.000 0.000 0.278 19 S C 0.397 174.802 174.600 -0.326 0.000 1.234 19 S CA -0.062 58.022 58.200 -0.194 0.000 1.058 19 S CB 1.763 64.970 63.200 0.012 0.000 0.983 19 S HN 0.429 nan 8.310 nan 0.000 0.495 20 G N 1.135 109.809 108.800 -0.209 0.000 2.571 20 G HA2 0.646 4.606 3.960 0.000 0.000 0.304 20 G HA3 0.646 4.606 3.960 0.000 0.000 0.304 20 G C -1.574 173.088 174.900 -0.397 0.000 1.314 20 G CA -0.560 44.398 45.100 -0.237 0.000 0.975 20 G HN 0.601 nan 8.290 nan 0.000 0.485 21 E N 0.081 119.887 120.200 -0.656 0.000 2.366 21 E HA 0.613 4.963 4.350 0.000 0.000 0.278 21 E C -2.242 174.278 176.600 -0.134 0.000 0.923 21 E CA -0.819 55.293 56.400 -0.479 0.000 0.761 21 E CB 2.582 31.757 29.700 -0.875 0.000 1.231 21 E HN 0.314 nan 8.360 nan 0.000 0.443 22 F N 5.091 125.002 119.950 -0.065 0.000 2.617 22 F HA 0.520 5.048 4.527 0.000 0.000 0.325 22 F C -1.572 174.281 175.800 0.088 0.000 1.179 22 F CA -0.461 57.567 58.000 0.046 0.000 0.965 22 F CB 1.283 40.361 39.000 0.129 0.000 1.232 22 F HN 0.549 nan 8.300 nan 0.000 0.461 23 M N 4.443 123.924 119.600 -0.200 0.000 2.622 23 M HA 0.693 5.173 4.480 0.000 0.000 0.276 23 M C -2.373 173.712 176.300 -0.358 0.000 1.265 23 M CA -0.589 54.620 55.300 -0.151 0.000 0.850 23 M CB 1.920 34.520 32.600 0.000 0.000 1.720 23 M HN 0.260 nan 8.290 nan 0.000 0.465 24 F N 0.876 120.325 119.950 -0.836 0.000 2.508 24 F HA 0.737 5.265 4.527 0.000 0.000 0.325 24 F C -0.554 175.035 175.800 -0.351 0.000 1.090 24 F CA -0.367 57.220 58.000 -0.688 0.000 0.945 24 F CB 1.604 39.993 39.000 -1.018 0.000 1.156 24 F HN 0.748 nan 8.300 nan 0.000 0.463 25 D N 2.538 122.878 120.400 -0.100 0.000 2.619 25 D HA 0.279 4.919 4.640 0.000 0.000 0.241 25 D C -1.884 174.480 176.300 0.107 0.000 1.087 25 D CA -0.272 53.736 54.000 0.013 0.000 0.851 25 D CB 1.917 42.695 40.800 -0.036 0.000 1.474 25 D HN 0.303 nan 8.370 nan 0.000 0.478 26 F N 3.057 123.012 119.950 0.008 0.000 2.553 26 F HA 0.249 4.776 4.527 0.000 0.000 0.335 26 F C -0.313 175.513 175.800 0.044 0.000 1.148 26 F CA -0.713 57.296 58.000 0.015 0.000 0.963 26 F CB 0.721 39.718 39.000 -0.004 0.000 1.217 26 F HN 0.252 nan 8.300 nan 0.000 0.441 27 D N 4.545 124.616 120.400 -0.549 0.000 2.737 27 D HA -0.178 4.462 4.640 0.000 0.000 0.233 27 D C 1.276 177.508 176.300 -0.113 0.000 1.155 27 D CA 1.946 55.716 54.000 -0.383 0.000 0.667 27 D CB -1.108 39.377 40.800 -0.526 0.000 1.060 27 D HN 1.261 nan 8.370 nan 0.000 0.427 28 G N -1.014 107.762 108.800 -0.040 0.000 2.217 28 G HA2 -0.278 3.683 3.960 0.000 0.000 0.246 28 G HA3 -0.278 3.683 3.960 0.000 0.000 0.246 28 G C -0.156 174.810 174.900 0.110 0.000 0.990 28 G CA 0.254 45.381 45.100 0.045 0.000 0.627 28 G HN 0.457 nan 8.290 nan 0.000 0.522 29 D N 1.023 121.500 120.400 0.129 0.000 2.193 29 D HA 0.388 5.028 4.640 0.000 0.000 0.244 29 D C 0.255 176.679 176.300 0.205 0.000 1.064 29 D CA -0.335 53.768 54.000 0.172 0.000 0.845 29 D CB 1.511 42.432 40.800 0.201 0.000 1.148 29 D HN 0.481 nan 8.370 nan 0.000 0.464 30 E N 2.594 122.914 120.200 0.199 0.000 2.415 30 E HA 0.008 4.359 4.350 0.000 0.000 0.263 30 E C 0.632 177.399 176.600 0.277 0.000 0.995 30 E CA -0.104 56.417 56.400 0.201 0.000 0.915 30 E CB 0.662 30.489 29.700 0.213 0.000 0.951 30 E HN 0.450 nan 8.360 nan 0.000 0.449 31 I N 4.686 125.376 120.570 0.201 0.000 2.429 31 I HA 0.061 4.231 4.170 0.000 0.000 0.247 31 I C 0.418 176.820 176.117 0.476 0.000 1.099 31 I CA 0.458 61.933 61.300 0.292 0.000 1.422 31 I CB 0.031 38.124 38.000 0.156 0.000 1.112 31 I HN 0.491 nan 8.210 nan 0.000 0.430 32 F N -0.345 119.698 119.950 0.156 0.000 2.858 32 F HA 0.488 5.016 4.527 0.000 0.000 0.319 32 F C -1.018 174.789 175.800 0.012 0.000 1.166 32 F CA -1.258 56.706 58.000 -0.059 0.000 0.899 32 F CB 0.789 39.465 39.000 -0.541 0.000 1.332 32 F HN -0.018 nan 8.300 nan 0.000 0.461 33 H N -0.771 118.451 119.070 0.253 0.000 3.008 33 H HA 0.798 5.354 4.556 0.000 0.000 0.354 33 H C -2.114 173.377 175.328 0.272 0.000 1.252 33 H CA -1.173 55.011 56.048 0.227 0.000 1.117 33 H CB 1.480 31.319 29.762 0.129 0.000 1.857 33 H HN 0.702 nan 8.280 nan 0.000 0.547 34 V N 1.617 121.779 119.914 0.415 0.000 2.427 34 V HA 0.052 4.172 4.120 0.000 0.000 0.286 34 V C 0.282 176.529 176.094 0.254 0.000 1.034 34 V CA -0.542 61.895 62.300 0.229 0.000 0.893 34 V CB 1.354 33.301 31.823 0.207 0.000 0.982 34 V HN 0.762 nan 8.190 nan 0.000 0.452 35 D N 5.094 125.574 120.400 0.135 0.000 2.338 35 D HA 0.091 4.731 4.640 0.000 0.000 0.255 35 D C 1.040 177.402 176.300 0.103 0.000 1.237 35 D CA -0.257 53.831 54.000 0.145 0.000 0.883 35 D CB 1.192 42.041 40.800 0.082 0.000 1.087 35 D HN 0.354 nan 8.370 nan 0.000 0.485 36 M N 3.071 122.737 119.600 0.111 0.000 2.279 36 M HA -0.114 4.366 4.480 0.000 0.000 0.264 36 M C 1.721 178.060 176.300 0.064 0.000 1.062 36 M CA 0.771 56.121 55.300 0.083 0.000 1.099 36 M CB -0.826 31.825 32.600 0.084 0.000 1.394 36 M HN 0.486 nan 8.290 nan 0.000 0.426 37 A N 0.222 123.080 122.820 0.064 0.000 1.901 37 A HA -0.018 4.302 4.320 0.000 0.000 0.210 37 A C 2.174 179.781 177.584 0.038 0.000 1.208 37 A CA 0.715 52.782 52.037 0.051 0.000 0.644 37 A CB -0.146 18.886 19.000 0.054 0.000 0.863 37 A HN 0.395 nan 8.150 nan 0.000 0.454 38 K N -0.338 120.085 120.400 0.038 0.000 2.365 38 K HA 0.055 4.375 4.320 0.000 0.000 0.197 38 K C -0.454 176.153 176.600 0.011 0.000 1.042 38 K CA 0.443 56.745 56.287 0.024 0.000 0.987 38 K CB 0.031 32.547 32.500 0.026 0.000 0.779 38 K HN 0.389 nan 8.250 nan 0.000 0.484 39 K N 1.838 122.246 120.400 0.014 0.000 3.244 39 K HA -0.205 4.115 4.320 0.000 0.000 0.270 39 K C -0.984 175.602 176.600 -0.024 0.000 1.016 39 K CA 0.930 57.214 56.287 -0.005 0.000 0.754 39 K CB -1.646 30.846 32.500 -0.014 0.000 1.326 39 K HN 0.516 nan 8.250 nan 0.000 0.465 40 E N -1.486 118.702 120.200 -0.021 0.000 2.408 40 E HA 0.412 4.762 4.350 0.000 0.000 0.275 40 E C -0.895 175.648 176.600 -0.095 0.000 0.935 40 E CA -1.253 55.117 56.400 -0.050 0.000 0.775 40 E CB 1.398 31.078 29.700 -0.032 0.000 1.277 40 E HN -0.023 nan 8.360 nan 0.000 0.455 41 T N 1.091 115.539 114.554 -0.177 0.000 2.851 41 T HA 0.263 4.614 4.350 0.000 0.000 0.298 41 T C -0.241 174.172 174.700 -0.478 0.000 0.977 41 T CA -0.415 61.437 62.100 -0.413 0.000 1.126 41 T CB 0.656 69.089 68.868 -0.725 0.000 0.916 41 T HN 0.283 nan 8.240 nan 0.000 0.529 42 V N 4.366 123.959 119.914 -0.535 0.000 2.313 42 V HA 0.280 4.400 4.120 0.000 0.000 0.278 42 V C -0.534 175.339 176.094 -0.368 0.000 1.017 42 V CA -1.194 60.849 62.300 -0.427 0.000 0.823 42 V CB 0.309 31.799 31.823 -0.554 0.000 1.010 42 V HN 0.850 nan 8.190 nan 0.000 0.443 43 W N 3.741 125.048 121.300 0.012 0.000 2.238 43 W HA 0.451 5.111 4.660 0.000 0.000 0.321 43 W C 1.487 178.067 176.519 0.102 0.000 1.293 43 W CA -0.500 56.928 57.345 0.139 0.000 1.204 43 W CB 0.477 30.003 29.460 0.109 0.000 1.167 43 W HN 0.451 nan 8.180 nan 0.000 0.553 44 R N 1.761 122.512 120.500 0.419 0.000 2.081 44 R HA 0.051 4.391 4.340 0.000 0.000 0.235 44 R C -0.023 176.291 176.300 0.022 0.000 1.131 44 R CA 1.460 57.706 56.100 0.243 0.000 0.960 44 R CB -0.406 30.094 30.300 0.334 0.000 0.856 44 R HN 0.533 nan 8.270 nan 0.000 0.436 45 L N 0.901 121.980 121.223 -0.239 0.000 2.362 45 L HA 0.263 4.603 4.340 0.000 0.000 0.275 45 L C 1.118 177.717 176.870 -0.452 0.000 0.998 45 L CA -0.702 53.814 54.840 -0.539 0.000 0.820 45 L CB 1.760 43.186 42.059 -1.056 0.000 1.270 45 L HN 0.185 nan 8.230 nan 0.000 0.415 46 E N 3.151 123.183 120.200 -0.279 0.000 2.108 46 E HA -0.278 4.073 4.350 0.000 0.000 0.203 46 E C 1.393 177.774 176.600 -0.365 0.000 1.022 46 E CA 2.467 58.730 56.400 -0.228 0.000 0.823 46 E CB 0.254 29.843 29.700 -0.185 0.000 0.744 46 E HN 0.789 nan 8.360 nan 0.000 0.456 47 E N -0.104 119.825 120.200 -0.450 0.000 2.160 47 E HA -0.195 4.155 4.350 0.000 0.000 0.195 47 E C 2.096 178.264 176.600 -0.720 0.000 0.991 47 E CA 0.932 56.961 56.400 -0.619 0.000 0.810 47 E CB -0.868 28.570 29.700 -0.436 0.000 0.742 47 E HN 0.281 nan 8.360 nan 0.000 0.466 48 F N 2.101 121.788 119.950 -0.438 0.000 2.161 48 F HA 0.005 4.532 4.527 0.000 0.000 0.300 48 F C 2.674 177.806 175.800 -1.114 0.000 1.089 48 F CA 0.987 58.719 58.000 -0.446 0.000 1.282 48 F CB -1.447 37.529 39.000 -0.040 0.000 1.010 48 F HN 0.190 nan 8.300 nan 0.000 0.485 49 G N -0.529 107.556 108.800 -1.193 0.000 2.471 49 G HA2 -0.201 3.759 3.960 0.000 0.000 0.219 49 G HA3 -0.201 3.759 3.960 0.000 0.000 0.219 49 G C 1.857 176.274 174.900 -0.805 0.000 1.125 49 G CA 0.252 44.413 45.100 -1.564 0.000 0.775 49 G HN 0.292 nan 8.290 nan 0.000 0.548 50 R N -1.087 118.979 120.500 -0.724 0.000 2.254 50 R HA 0.190 4.531 4.340 0.000 0.000 0.195 50 R C 1.227 177.317 176.300 -0.349 0.000 0.957 50 R CA 0.139 55.915 56.100 -0.540 0.000 1.024 50 R CB 0.046 29.978 30.300 -0.613 0.000 0.952 50 R HN 0.366 nan 8.270 nan 0.000 0.484 51 F N -0.394 119.410 119.950 -0.243 0.000 2.731 51 F HA 0.422 4.949 4.527 0.000 0.000 0.298 51 F C 0.829 176.515 175.800 -0.190 0.000 1.106 51 F CA -0.700 57.197 58.000 -0.172 0.000 1.329 51 F CB 0.318 39.249 39.000 -0.114 0.000 1.100 51 F HN -0.123 nan 8.300 nan 0.000 0.592 52 A N -0.668 122.054 122.820 -0.163 0.000 2.515 52 A HA 0.787 5.107 4.320 0.000 0.000 0.299 52 A C -0.645 176.858 177.584 -0.136 0.000 1.179 52 A CA 0.014 51.986 52.037 -0.109 0.000 0.656 52 A CB 0.902 19.890 19.000 -0.021 0.000 1.306 52 A HN 0.059 nan 8.150 nan 0.000 0.459 53 S N -1.154 114.630 115.700 0.140 0.000 2.671 53 S HA 0.884 5.354 4.470 0.000 0.000 0.277 53 S C -1.258 173.533 174.600 0.318 0.000 1.165 53 S CA -0.534 57.845 58.200 0.299 0.000 0.822 53 S CB 1.631 64.900 63.200 0.114 0.000 1.150 53 S HN 2.086 nan 8.310 nan 0.000 0.479 54 F N 0.342 120.269 119.950 -0.038 0.000 2.654 54 F HA 0.415 4.942 4.527 0.000 0.000 0.314 54 F C -1.393 174.269 175.800 -0.229 0.000 1.116 54 F CA -0.498 57.340 58.000 -0.270 0.000 1.017 54 F CB 1.693 40.220 39.000 -0.788 0.000 1.285 54 F HN 0.784 nan 8.300 nan 0.000 0.448 55 E N 5.084 124.665 120.200 -1.031 0.000 1.865 55 E HA 0.343 4.694 4.350 0.000 0.000 0.269 55 E C 0.707 176.784 176.600 -0.870 0.000 1.177 55 E CA 0.177 56.141 56.400 -0.727 0.000 0.932 55 E CB 1.140 30.524 29.700 -0.525 0.000 1.066 55 E HN 0.755 nan 8.360 nan 0.000 0.405 56 A N 4.264 126.819 122.820 -0.441 0.000 1.917 56 A HA -0.295 4.026 4.320 0.000 0.000 0.219 56 A C 2.188 179.655 177.584 -0.195 0.000 1.182 56 A CA 1.485 53.412 52.037 -0.183 0.000 0.633 56 A CB -0.278 18.674 19.000 -0.079 0.000 0.819 56 A HN 0.643 nan 8.150 nan 0.000 0.448 57 Q N -0.403 119.283 119.800 -0.191 0.000 2.112 57 Q HA -0.182 4.158 4.340 0.000 0.000 0.206 57 Q C 1.962 177.870 176.000 -0.155 0.000 0.987 57 Q CA 2.126 57.845 55.803 -0.140 0.000 0.858 57 Q CB -1.436 27.230 28.738 -0.119 0.000 0.905 57 Q HN 0.506 nan 8.270 nan 0.000 0.420 58 G N 0.991 109.658 108.800 -0.222 0.000 2.448 58 G HA2 -0.058 3.902 3.960 0.000 0.000 0.219 58 G HA3 -0.058 3.902 3.960 0.000 0.000 0.219 58 G C 1.638 176.429 174.900 -0.182 0.000 1.127 58 G CA 1.163 46.150 45.100 -0.188 0.000 0.766 58 G HN 0.589 nan 8.290 nan 0.000 0.552 59 A N 0.741 123.387 122.820 -0.291 0.000 1.972 59 A HA 0.070 4.390 4.320 0.000 0.000 0.219 59 A C 2.245 179.706 177.584 -0.205 0.000 1.169 59 A CA 0.972 52.712 52.037 -0.496 0.000 0.635 59 A CB -0.252 18.171 19.000 -0.963 0.000 0.810 59 A HN 0.297 nan 8.150 nan 0.000 0.446 60 L N -0.855 120.302 121.223 -0.110 0.000 2.265 60 L HA -0.146 4.194 4.340 0.000 0.000 0.215 60 L C 2.881 179.752 176.870 0.002 0.000 1.117 60 L CA 1.712 56.539 54.840 -0.022 0.000 0.782 60 L CB -1.669 40.381 42.059 -0.016 0.000 0.914 60 L HN 0.480 nan 8.230 nan 0.000 0.441 61 A N 0.058 122.870 122.820 -0.014 0.000 1.930 61 A HA -0.200 4.120 4.320 0.000 0.000 0.217 61 A C 2.108 179.717 177.584 0.043 0.000 1.175 61 A CA 1.628 53.670 52.037 0.008 0.000 0.627 61 A CB -0.435 18.565 19.000 -0.000 0.000 0.815 61 A HN 0.379 nan 8.150 nan 0.000 0.443 62 N N 0.134 118.880 118.700 0.077 0.000 2.142 62 N HA -0.079 4.661 4.740 0.000 0.000 0.186 62 N C 1.456 177.053 175.510 0.145 0.000 1.023 62 N CA 1.235 54.374 53.050 0.149 0.000 0.852 62 N CB -0.266 38.395 38.487 0.290 0.000 0.998 62 N HN 0.365 nan 8.380 nan 0.000 0.424 63 I N 0.802 121.460 120.570 0.146 0.000 2.286 63 I HA -0.128 4.042 4.170 0.000 0.000 0.248 63 I C 2.111 178.264 176.117 0.059 0.000 1.115 63 I CA 0.657 62.049 61.300 0.152 0.000 1.392 63 I CB -1.550 36.556 38.000 0.177 0.000 1.065 63 I HN 0.035 nan 8.210 nan 0.000 0.418 64 A N 0.600 123.434 122.820 0.024 0.000 1.898 64 A HA -0.110 4.210 4.320 0.000 0.000 0.216 64 A C 2.547 180.103 177.584 -0.046 0.000 1.181 64 A CA 1.540 53.556 52.037 -0.035 0.000 0.620 64 A CB -0.850 18.140 19.000 -0.016 0.000 0.819 64 A HN 0.238 nan 8.150 nan 0.000 0.442 65 V N 0.728 120.642 119.914 0.000 0.000 2.358 65 V HA -0.223 3.897 4.120 0.000 0.000 0.246 65 V C 2.106 178.201 176.094 0.001 0.000 1.047 65 V CA 2.186 64.489 62.300 0.005 0.000 1.035 65 V CB -0.795 31.049 31.823 0.035 0.000 0.658 65 V HN 0.500 nan 8.190 nan 0.000 0.452 66 D N 0.017 120.435 120.400 0.030 0.000 2.117 66 D HA -0.198 4.442 4.640 0.000 0.000 0.197 66 D C 2.125 178.415 176.300 -0.016 0.000 0.987 66 D CA 1.478 55.511 54.000 0.056 0.000 0.829 66 D CB -0.170 40.718 40.800 0.146 0.000 0.961 66 D HN 0.430 nan 8.370 nan 0.000 0.460 67 K N 0.730 121.014 120.400 -0.193 0.000 2.026 67 K HA -0.083 4.237 4.320 0.000 0.000 0.208 67 K C 2.082 178.553 176.600 -0.214 0.000 1.048 67 K CA 1.256 57.264 56.287 -0.465 0.000 0.929 67 K CB -0.060 31.882 32.500 -0.929 0.000 0.713 67 K HN 0.010 nan 8.250 nan 0.000 0.439 68 A N 1.608 124.343 122.820 -0.142 0.000 1.908 68 A HA -0.210 4.111 4.320 0.000 0.000 0.218 68 A C 1.804 179.362 177.584 -0.044 0.000 1.181 68 A CA 1.937 53.928 52.037 -0.077 0.000 0.627 68 A CB -0.706 18.264 19.000 -0.051 0.000 0.818 68 A HN 0.401 nan 8.150 nan 0.000 0.445 69 N N -0.315 118.367 118.700 -0.030 0.000 2.188 69 N HA -0.119 4.621 4.740 0.000 0.000 0.184 69 N C 1.579 177.085 175.510 -0.006 0.000 1.018 69 N CA 1.399 54.442 53.050 -0.011 0.000 0.858 69 N CB -0.592 37.899 38.487 0.006 0.000 0.989 69 N HN 0.445 nan 8.380 nan 0.000 0.426 70 L N 2.003 123.230 121.223 0.008 0.000 2.012 70 L HA -0.134 4.206 4.340 0.000 0.000 0.210 70 L C 1.765 178.640 176.870 0.009 0.000 1.073 70 L CA 1.770 56.632 54.840 0.036 0.000 0.748 70 L CB -0.611 41.514 42.059 0.109 0.000 0.891 70 L HN 0.170 nan 8.230 nan 0.000 0.431 71 E N -0.307 119.891 120.200 -0.002 0.000 2.110 71 E HA -0.224 4.126 4.350 0.000 0.000 0.193 71 E C 2.332 178.914 176.600 -0.031 0.000 0.988 71 E CA 1.630 58.030 56.400 0.000 0.000 0.804 71 E CB -0.275 29.428 29.700 0.005 0.000 0.745 71 E HN 0.604 nan 8.360 nan 0.000 0.458 72 I N 0.505 121.055 120.570 -0.034 0.000 2.252 72 I HA -0.252 3.919 4.170 0.000 0.000 0.245 72 I C 2.511 178.582 176.117 -0.076 0.000 1.102 72 I CA 0.850 62.123 61.300 -0.046 0.000 1.385 72 I CB -0.074 37.908 38.000 -0.030 0.000 1.064 72 I HN 0.119 nan 8.210 nan 0.000 0.414 73 M N 0.298 119.859 119.600 -0.066 0.000 2.175 73 M HA -0.134 4.347 4.480 0.000 0.000 0.264 73 M C 2.236 178.456 176.300 -0.133 0.000 1.063 73 M CA 1.935 57.188 55.300 -0.078 0.000 1.119 73 M CB -0.610 31.963 32.600 -0.045 0.000 1.377 73 M HN 0.081 nan 8.290 nan 0.000 0.415 74 T N -0.001 114.465 114.554 -0.147 0.000 2.674 74 T HA -0.202 4.149 4.350 0.000 0.000 0.265 74 T C 1.809 176.157 174.700 -0.587 0.000 1.039 74 T CA 1.825 63.780 62.100 -0.242 0.000 1.150 74 T CB -0.258 68.535 68.868 -0.124 0.000 0.864 74 T HN 0.437 nan 8.240 nan 0.000 0.427 75 K N 0.805 120.852 120.400 -0.588 0.000 2.057 75 K HA -0.082 4.238 4.320 0.000 0.000 0.207 75 K C 2.491 178.842 176.600 -0.415 0.000 1.049 75 K CA 1.195 57.034 56.287 -0.748 0.000 0.931 75 K CB -0.082 32.268 32.500 -0.249 0.000 0.714 75 K HN 0.102 nan 8.250 nan 0.000 0.440 76 R N 0.585 120.940 120.500 -0.242 0.000 2.096 76 R HA -0.080 4.260 4.340 0.000 0.000 0.235 76 R C 1.921 178.139 176.300 -0.137 0.000 1.127 76 R CA 1.865 57.880 56.100 -0.142 0.000 0.968 76 R CB -0.162 30.081 30.300 -0.096 0.000 0.861 76 R HN 0.313 nan 8.270 nan 0.000 0.440 77 S N -0.529 115.067 115.700 -0.174 0.000 2.650 77 S HA 0.043 4.513 4.470 0.000 0.000 0.219 77 S C 0.055 174.588 174.600 -0.113 0.000 0.960 77 S CA 0.327 58.455 58.200 -0.121 0.000 0.925 77 S CB -0.493 62.645 63.200 -0.104 0.000 0.775 77 S HN 0.541 nan 8.310 nan 0.000 0.525 78 N N 0.673 119.272 118.700 -0.167 0.000 2.756 78 N HA -0.208 4.532 4.740 0.000 0.000 0.248 78 N C -1.219 174.335 175.510 0.074 0.000 1.062 78 N CA 0.478 53.514 53.050 -0.024 0.000 0.696 78 N CB -1.950 36.561 38.487 0.040 0.000 0.946 78 N HN 0.566 nan 8.380 nan 0.000 0.548 79 Y N -3.128 117.167 120.300 -0.008 0.000 3.037 79 Y HA -0.266 4.284 4.550 0.000 0.000 0.204 79 Y C 0.359 176.250 175.900 -0.015 0.000 1.275 79 Y CA 0.862 58.956 58.100 -0.011 0.000 1.066 79 Y CB -2.392 36.060 38.460 -0.013 0.000 1.305 79 Y HN 0.120 nan 8.280 nan 0.000 0.499 80 T N 3.383 117.950 114.554 0.021 0.000 2.727 80 T HA 0.281 4.631 4.350 0.000 0.000 0.295 80 T C -1.226 173.482 174.700 0.014 0.000 0.915 80 T CA -1.008 61.103 62.100 0.017 0.000 1.066 80 T CB 0.765 69.629 68.868 -0.008 0.000 0.891 80 T HN 0.208 nan 8.240 nan 0.000 0.516 81 P HA 0.358 nan 4.420 nan 0.000 0.276 81 P C -0.002 177.296 177.300 -0.003 0.000 1.252 81 P CA -0.737 62.363 63.100 0.001 0.000 0.802 81 P CB 1.065 32.755 31.700 -0.016 0.000 1.035 82 I N 0.418 120.985 120.570 -0.005 0.000 2.638 82 I HA 0.070 4.240 4.170 0.000 0.000 0.286 82 I C 0.037 176.164 176.117 0.018 0.000 1.088 82 I CA -0.035 61.271 61.300 0.010 0.000 1.397 82 I CB 0.783 38.796 38.000 0.022 0.000 1.414 82 I HN 0.286 nan 8.210 nan 0.000 0.566 83 T N 6.440 121.014 114.554 0.033 0.000 2.780 83 T HA 0.205 4.555 4.350 0.000 0.000 0.294 83 T C -0.092 174.660 174.700 0.087 0.000 0.949 83 T CA -0.522 61.605 62.100 0.044 0.000 1.074 83 T CB -0.016 68.874 68.868 0.036 0.000 0.910 83 T HN 0.478 nan 8.240 nan 0.000 0.501 84 N N 2.600 121.367 118.700 0.112 0.000 2.483 84 N HA 0.163 4.903 4.740 0.000 0.000 0.264 84 N C -0.674 174.957 175.510 0.200 0.000 1.197 84 N CA -0.028 53.150 53.050 0.213 0.000 0.927 84 N CB 0.984 39.609 38.487 0.230 0.000 1.065 84 N HN 0.278 nan 8.380 nan 0.000 0.461 85 V N 5.246 125.304 119.914 0.240 0.000 2.350 85 V HA 0.288 4.408 4.120 0.000 0.000 0.285 85 V C -1.963 174.176 176.094 0.074 0.000 1.014 85 V CA -1.675 60.702 62.300 0.128 0.000 0.831 85 V CB 1.820 33.690 31.823 0.079 0.000 1.000 85 V HN 0.552 nan 8.190 nan 0.000 0.433 86 P HA 0.208 nan 4.420 nan 0.000 0.269 86 P C -2.624 174.571 177.300 -0.175 0.000 1.209 86 P CA -1.210 61.832 63.100 -0.098 0.000 0.776 86 P CB 0.385 32.077 31.700 -0.014 0.000 0.876 87 P HA 0.184 nan 4.420 nan 0.000 0.274 87 P C -0.405 176.774 177.300 -0.202 0.000 1.231 87 P CA -0.045 62.893 63.100 -0.271 0.000 0.790 87 P CB 0.905 32.240 31.700 -0.608 0.000 0.951 88 E N 1.045 121.141 120.200 -0.174 0.000 2.146 88 E HA 0.353 4.703 4.350 0.000 0.000 0.282 88 E C -1.054 175.415 176.600 -0.218 0.000 0.989 88 E CA -0.760 55.548 56.400 -0.153 0.000 0.799 88 E CB 0.812 30.438 29.700 -0.124 0.000 1.088 88 E HN 0.144 nan 8.360 nan 0.000 0.397 89 V N 4.121 123.932 119.914 -0.172 0.000 2.417 89 V HA 0.422 4.542 4.120 0.000 0.000 0.291 89 V C -0.207 175.844 176.094 -0.071 0.000 1.024 89 V CA -0.590 61.604 62.300 -0.176 0.000 0.861 89 V CB 1.899 33.604 31.823 -0.198 0.000 0.985 89 V HN 0.719 nan 8.190 nan 0.000 0.436 90 T N 3.644 118.190 114.554 -0.013 0.000 2.893 90 T HA 0.654 5.005 4.350 0.000 0.000 0.293 90 T C -0.751 174.015 174.700 0.110 0.000 1.027 90 T CA -0.524 61.627 62.100 0.084 0.000 0.988 90 T CB 2.060 71.030 68.868 0.170 0.000 1.043 90 T HN 0.323 nan 8.240 nan 0.000 0.461 91 V N 4.006 123.998 119.914 0.130 0.000 2.487 91 V HA 0.669 4.790 4.120 0.000 0.000 0.298 91 V C -0.578 175.618 176.094 0.170 0.000 1.028 91 V CA -0.599 61.791 62.300 0.150 0.000 0.860 91 V CB 1.287 33.217 31.823 0.177 0.000 0.991 91 V HN 0.712 nan 8.190 nan 0.000 0.427 92 L N 3.005 124.294 121.223 0.109 0.000 2.491 92 L HA 0.689 5.029 4.340 0.000 0.000 0.254 92 L C -0.007 176.853 176.870 -0.018 0.000 1.048 92 L CA -0.735 54.162 54.840 0.095 0.000 0.855 92 L CB 3.057 45.192 42.059 0.126 0.000 1.466 92 L HN 0.701 nan 8.230 nan 0.000 0.409 93 T N -3.114 111.448 114.554 0.014 0.000 2.928 93 T HA 0.192 4.542 4.350 0.000 0.000 0.284 93 T C 0.609 175.345 174.700 0.061 0.000 1.008 93 T CA -0.567 61.532 62.100 -0.002 0.000 1.057 93 T CB 1.258 70.173 68.868 0.079 0.000 1.018 93 T HN 0.712 nan 8.240 nan 0.000 0.493 94 N N 0.757 119.492 118.700 0.058 0.000 2.453 94 N HA -0.017 4.724 4.740 0.000 0.000 0.183 94 N C 0.358 175.892 175.510 0.040 0.000 1.041 94 N CA 0.563 53.644 53.050 0.052 0.000 0.900 94 N CB -0.050 38.454 38.487 0.029 0.000 0.961 94 N HN 0.809 nan 8.380 nan 0.000 0.443 95 S N -2.336 113.393 115.700 0.047 0.000 2.596 95 S HA 0.504 4.974 4.470 0.000 0.000 0.270 95 S C -3.232 171.415 174.600 0.078 0.000 1.155 95 S CA -1.539 56.689 58.200 0.047 0.000 0.827 95 S CB 1.596 64.809 63.200 0.022 0.000 1.130 95 S HN 0.011 nan 8.310 nan 0.000 0.467 96 P HA 0.055 nan 4.420 nan 0.000 0.261 96 P C 0.053 177.433 177.300 0.132 0.000 1.183 96 P CA 0.104 63.267 63.100 0.105 0.000 0.761 96 P CB 0.403 32.149 31.700 0.077 0.000 0.785 97 V N 4.344 124.388 119.914 0.216 0.000 2.637 97 V HA 0.094 4.214 4.120 0.000 0.000 0.296 97 V C 0.126 176.408 176.094 0.313 0.000 1.046 97 V CA 0.309 62.787 62.300 0.295 0.000 1.066 97 V CB 0.206 32.366 31.823 0.563 0.000 0.968 97 V HN 0.494 nan 8.190 nan 0.000 0.483 98 E N 6.013 126.337 120.200 0.208 0.000 2.256 98 E HA 0.375 4.725 4.350 0.000 0.000 0.268 98 E C -0.751 175.865 176.600 0.026 0.000 0.877 98 E CA -0.707 55.787 56.400 0.156 0.000 0.757 98 E CB 2.156 31.895 29.700 0.065 0.000 1.183 98 E HN 0.673 nan 8.360 nan 0.000 0.418 99 L N 3.047 124.220 121.223 -0.082 0.000 2.578 99 L HA -0.009 4.331 4.340 0.000 0.000 0.279 99 L C 1.233 178.013 176.870 -0.150 0.000 1.227 99 L CA 0.559 55.241 54.840 -0.264 0.000 0.900 99 L CB -0.144 41.710 42.059 -0.343 0.000 1.144 99 L HN 0.610 nan 8.230 nan 0.000 0.496 100 R N 0.268 120.675 120.500 -0.155 0.000 4.000 100 R HA -0.189 4.151 4.340 0.000 0.000 0.362 100 R C 0.171 176.403 176.300 -0.114 0.000 1.183 100 R CA 1.055 57.086 56.100 -0.116 0.000 1.011 100 R CB -1.048 29.200 30.300 -0.087 0.000 1.501 100 R HN 0.664 nan 8.270 nan 0.000 0.553 101 E N 1.814 121.938 120.200 -0.128 0.000 2.109 101 E HA 0.242 4.592 4.350 0.000 0.000 0.278 101 E C -2.418 174.067 176.600 -0.192 0.000 0.954 101 E CA -2.410 53.918 56.400 -0.119 0.000 0.779 101 E CB 1.153 30.809 29.700 -0.073 0.000 1.093 101 E HN -0.122 nan 8.360 nan 0.000 0.401 102 P HA -0.042 nan 4.420 nan 0.000 0.261 102 P C -0.513 176.626 177.300 -0.267 0.000 1.165 102 P CA 0.549 63.508 63.100 -0.235 0.000 0.759 102 P CB 0.428 32.039 31.700 -0.148 0.000 0.772 103 N N 1.625 120.079 118.700 -0.411 0.000 3.344 103 N HA 0.522 5.263 4.740 0.000 0.000 0.296 103 N C -1.966 173.449 175.510 -0.158 0.000 1.571 103 N CA -0.439 52.425 53.050 -0.309 0.000 0.844 103 N CB 1.805 40.066 38.487 -0.377 0.000 1.718 103 N HN -0.032 nan 8.380 nan 0.000 0.589 104 V N 1.569 121.518 119.914 0.058 0.000 2.623 104 V HA 0.469 4.589 4.120 0.000 0.000 0.304 104 V C -0.265 175.859 176.094 0.049 0.000 1.054 104 V CA -0.701 61.667 62.300 0.113 0.000 0.882 104 V CB 1.898 33.736 31.823 0.025 0.000 1.002 104 V HN 0.476 nan 8.190 nan 0.000 0.424 105 L N 5.359 126.419 121.223 -0.272 0.000 2.305 105 L HA 0.547 4.887 4.340 0.000 0.000 0.281 105 L C -0.594 176.215 176.870 -0.101 0.000 1.085 105 L CA -0.155 54.354 54.840 -0.552 0.000 0.813 105 L CB 1.139 42.424 42.059 -1.289 0.000 1.157 105 L HN 0.506 nan 8.230 nan 0.000 0.436 106 I N 3.064 123.694 120.570 0.099 0.000 2.378 106 I HA 0.211 4.381 4.170 0.000 0.000 0.291 106 I C -0.436 175.859 176.117 0.296 0.000 0.992 106 I CA -0.379 61.077 61.300 0.259 0.000 1.154 106 I CB 1.948 40.105 38.000 0.261 0.000 1.315 106 I HN 0.539 nan 8.210 nan 0.000 0.448 107 c N 7.736 126.500 118.600 0.273 0.000 2.239 107 c HA 0.435 5.005 4.570 0.000 0.000 0.323 107 c C -0.286 173.834 174.090 0.050 0.000 1.205 107 c CA -0.582 55.765 56.329 0.029 0.000 1.584 107 c CB -0.643 41.622 42.510 -0.409 0.000 2.201 107 c HN 0.593 nan 8.230 nan 0.000 0.475 108 F N 7.597 127.471 119.950 -0.127 0.000 2.404 108 F HA 0.627 5.154 4.527 0.000 0.000 0.358 108 F C -0.132 175.521 175.800 -0.244 0.000 1.120 108 F CA -1.300 56.547 58.000 -0.256 0.000 1.144 108 F CB 0.515 39.407 39.000 -0.179 0.000 1.133 108 F HN 0.470 nan 8.300 nan 0.000 0.495 109 I N 6.009 126.243 120.570 -0.559 0.000 2.355 109 I HA 0.281 4.451 4.170 0.000 0.000 0.288 109 I C -0.763 175.000 176.117 -0.589 0.000 0.999 109 I CA -0.505 60.478 61.300 -0.528 0.000 1.163 109 I CB 1.341 39.087 38.000 -0.423 0.000 1.316 109 I HN 0.455 nan 8.210 nan 0.000 0.454 110 D N 5.026 125.088 120.400 -0.564 0.000 2.531 110 D HA 0.366 5.006 4.640 0.000 0.000 0.244 110 D C -0.699 175.563 176.300 -0.062 0.000 1.090 110 D CA -0.622 53.113 54.000 -0.442 0.000 0.989 110 D CB 1.529 41.779 40.800 -0.916 0.000 1.433 110 D HN 0.349 nan 8.370 nan 0.000 0.492 111 K N 0.596 120.941 120.400 -0.092 0.000 3.451 111 K HA -0.192 4.129 4.320 0.000 0.000 0.273 111 K C -0.857 175.752 176.600 0.015 0.000 0.944 111 K CA 0.717 56.959 56.287 -0.075 0.000 0.734 111 K CB -1.802 30.656 32.500 -0.069 0.000 1.437 111 K HN 0.377 nan 8.250 nan 0.000 0.454 112 F N -2.825 117.062 119.950 -0.105 0.000 2.629 112 F HA 0.822 5.349 4.527 0.000 0.000 0.316 112 F C -0.368 175.471 175.800 0.065 0.000 1.081 112 F CA -0.917 57.006 58.000 -0.128 0.000 0.954 112 F CB 2.476 41.265 39.000 -0.352 0.000 1.337 112 F HN -0.128 nan 8.300 nan 0.000 0.474 113 T N 1.994 116.698 114.554 0.250 0.000 2.977 113 T HA 0.445 4.795 4.350 0.000 0.000 0.345 113 T C -3.218 171.735 174.700 0.422 0.000 1.562 113 T CA -1.146 61.123 62.100 0.281 0.000 1.090 113 T CB 2.009 70.982 68.868 0.175 0.000 1.383 113 T HN 0.661 nan 8.240 nan 0.000 0.484 114 P HA 0.322 nan 4.420 nan 0.000 0.274 114 P C -2.663 174.596 177.300 -0.068 0.000 1.256 114 P CA -1.400 61.752 63.100 0.087 0.000 0.795 114 P CB -0.248 31.502 31.700 0.084 0.000 1.038 115 P HA 0.106 nan 4.420 nan 0.000 0.237 115 P C -0.802 175.824 177.300 -1.123 0.000 1.788 115 P CA 0.177 62.418 63.100 -1.431 0.000 1.061 115 P CB -0.283 29.773 31.700 -2.740 0.000 1.967 116 V N 3.138 122.862 119.914 -0.316 0.000 2.610 116 V HA 0.384 4.504 4.120 0.000 0.000 0.298 116 V C 0.095 176.096 176.094 -0.156 0.000 1.067 116 V CA -0.779 61.394 62.300 -0.211 0.000 0.894 116 V CB 2.451 34.030 31.823 -0.407 0.000 1.015 116 V HN 0.298 nan 8.190 nan 0.000 0.432 117 V N 1.587 121.499 119.914 -0.002 0.000 3.147 117 V HA 0.793 4.914 4.120 0.000 0.000 0.306 117 V C -1.130 174.861 176.094 -0.171 0.000 1.209 117 V CA -0.859 61.347 62.300 -0.157 0.000 1.023 117 V CB 2.480 34.182 31.823 -0.202 0.000 1.059 117 V HN 0.800 nan 8.190 nan 0.000 0.435 118 N N 1.135 119.686 118.700 -0.248 0.000 2.442 118 N HA 0.720 5.460 4.740 0.000 0.000 0.274 118 N C -1.389 173.945 175.510 -0.293 0.000 1.002 118 N CA -0.357 52.565 53.050 -0.214 0.000 0.910 118 N CB 1.978 40.355 38.487 -0.184 0.000 1.244 118 N HN 0.795 nan 8.380 nan 0.000 0.492 119 V N 2.108 121.806 119.914 -0.360 0.000 2.604 119 V HA 0.694 4.814 4.120 0.000 0.000 0.305 119 V C -0.159 175.706 176.094 -0.382 0.000 1.043 119 V CA -0.682 61.295 62.300 -0.538 0.000 0.888 119 V CB 1.561 32.720 31.823 -1.107 0.000 0.995 119 V HN 0.853 nan 8.190 nan 0.000 0.429 120 T N -0.073 114.265 114.554 -0.360 0.000 2.933 120 T HA 0.638 4.988 4.350 0.000 0.000 0.305 120 T C -1.316 173.266 174.700 -0.197 0.000 1.092 120 T CA -0.642 61.350 62.100 -0.180 0.000 1.008 120 T CB 1.347 70.169 68.868 -0.076 0.000 1.102 120 T HN 0.477 nan 8.240 nan 0.000 0.469 121 W N 1.654 122.956 121.300 0.003 0.000 2.496 121 W HA 0.713 5.373 4.660 0.000 0.000 0.327 121 W C -0.563 175.992 176.519 0.059 0.000 1.086 121 W CA -1.084 56.284 57.345 0.039 0.000 1.222 121 W CB 1.454 30.952 29.460 0.064 0.000 1.304 121 W HN 0.507 nan 8.180 nan 0.000 0.547 122 L N 3.783 125.228 121.223 0.371 0.000 2.372 122 L HA 0.494 4.834 4.340 0.000 0.000 0.274 122 L C -0.092 176.873 176.870 0.157 0.000 0.988 122 L CA -1.039 53.928 54.840 0.211 0.000 0.833 122 L CB 1.708 43.850 42.059 0.137 0.000 1.236 122 L HN 0.365 nan 8.230 nan 0.000 0.410 123 R N 4.614 125.127 120.500 0.021 0.000 2.239 123 R HA 0.286 4.626 4.340 0.000 0.000 0.332 123 R C -0.444 175.757 176.300 -0.164 0.000 0.988 123 R CA -0.312 55.621 56.100 -0.279 0.000 0.859 123 R CB 0.402 30.546 30.300 -0.259 0.000 1.148 123 R HN 0.731 nan 8.270 nan 0.000 0.482 124 N N 3.473 122.080 118.700 -0.154 0.000 2.756 124 N HA -0.183 4.557 4.740 0.000 0.000 0.248 124 N C 0.562 176.068 175.510 -0.008 0.000 1.062 124 N CA 1.371 54.389 53.050 -0.054 0.000 0.696 124 N CB -1.219 37.232 38.487 -0.060 0.000 0.946 124 N HN 1.087 nan 8.380 nan 0.000 0.548 125 G N -1.268 107.544 108.800 0.020 0.000 2.189 125 G HA2 -0.376 3.584 3.960 0.000 0.000 0.267 125 G HA3 -0.376 3.584 3.960 0.000 0.000 0.267 125 G C 0.078 174.994 174.900 0.026 0.000 0.975 125 G CA 1.185 46.301 45.100 0.028 0.000 0.644 125 G HN 0.551 nan 8.290 nan 0.000 0.537 126 K N 1.428 121.842 120.400 0.023 0.000 2.221 126 K HA 0.495 4.815 4.320 0.000 0.000 0.258 126 K C -2.429 174.204 176.600 0.056 0.000 0.944 126 K CA -2.177 54.129 56.287 0.031 0.000 0.823 126 K CB 2.459 34.971 32.500 0.020 0.000 1.113 126 K HN -0.008 nan 8.250 nan 0.000 0.431 127 P HA -0.030 nan 4.420 nan 0.000 0.267 127 P C -0.419 176.946 177.300 0.108 0.000 1.209 127 P CA -0.069 63.087 63.100 0.092 0.000 0.763 127 P CB 0.669 32.409 31.700 0.067 0.000 0.816 128 V N 3.840 123.852 119.914 0.164 0.000 2.973 128 V HA 0.429 4.549 4.120 0.000 0.000 0.314 128 V C 1.273 177.461 176.094 0.157 0.000 1.066 128 V CA 0.028 62.422 62.300 0.157 0.000 1.021 128 V CB 1.288 33.224 31.823 0.188 0.000 1.076 128 V HN 0.645 nan 8.190 nan 0.000 0.462 129 T N -0.867 113.758 114.554 0.118 0.000 3.245 129 T HA 0.023 4.373 4.350 0.000 0.000 0.261 129 T C 0.559 175.309 174.700 0.084 0.000 0.842 129 T CA 0.511 62.678 62.100 0.112 0.000 0.858 129 T CB 0.201 69.122 68.868 0.089 0.000 1.262 129 T HN 0.864 nan 8.240 nan 0.000 0.587 130 T N 1.178 115.770 114.554 0.064 0.000 2.793 130 T HA 0.428 4.779 4.350 0.000 0.000 0.289 130 T C 1.588 176.306 174.700 0.030 0.000 0.956 130 T CA 0.755 62.882 62.100 0.044 0.000 1.177 130 T CB 0.385 69.277 68.868 0.040 0.000 0.897 130 T HN 0.713 nan 8.240 nan 0.000 0.533 131 G N 2.238 111.056 108.800 0.030 0.000 2.189 131 G HA2 -0.272 3.688 3.960 0.000 0.000 0.267 131 G HA3 -0.272 3.688 3.960 0.000 0.000 0.267 131 G C 0.273 175.191 174.900 0.030 0.000 0.975 131 G CA 0.173 45.285 45.100 0.019 0.000 0.644 131 G HN 1.987 nan 8.290 nan 0.000 0.537 132 V N -0.436 119.514 119.914 0.059 0.000 2.811 132 V HA 0.800 4.920 4.120 0.000 0.000 0.302 132 V C 0.401 176.589 176.094 0.156 0.000 1.063 132 V CA 0.350 62.721 62.300 0.118 0.000 1.088 132 V CB 1.428 33.384 31.823 0.222 0.000 0.982 132 V HN 1.655 nan 8.190 nan 0.000 0.485 133 S N 2.656 118.485 115.700 0.214 0.000 2.685 133 S HA 0.872 5.343 4.470 0.000 0.000 0.282 133 S C -0.843 173.868 174.600 0.185 0.000 1.159 133 S CA -0.330 57.981 58.200 0.184 0.000 0.833 133 S CB 2.265 65.558 63.200 0.156 0.000 1.151 133 S HN 1.370 nan 8.310 nan 0.000 0.485 134 E N -0.628 119.606 120.200 0.056 0.000 2.423 134 E HA 0.611 4.962 4.350 0.000 0.000 0.280 134 E C -1.069 175.501 176.600 -0.050 0.000 1.030 134 E CA -1.095 55.181 56.400 -0.206 0.000 0.812 134 E CB 1.327 30.554 29.700 -0.788 0.000 1.313 134 E HN 0.791 nan 8.360 nan 0.000 0.456 135 T N -1.740 112.773 114.554 -0.067 0.000 2.937 135 T HA 0.643 4.993 4.350 0.000 0.000 0.283 135 T C 0.775 175.399 174.700 -0.128 0.000 1.012 135 T CA -0.202 61.920 62.100 0.038 0.000 0.997 135 T CB 1.177 70.169 68.868 0.207 0.000 1.136 135 T HN 0.742 nan 8.240 nan 0.000 0.551 136 V N -1.399 118.437 119.914 -0.131 0.000 3.596 136 V HA 0.600 4.721 4.120 0.000 0.000 0.288 136 V C -0.042 175.948 176.094 -0.174 0.000 1.021 136 V CA -1.223 60.932 62.300 -0.242 0.000 1.020 136 V CB -0.494 31.151 31.823 -0.297 0.000 1.243 136 V HN 0.749 nan 8.190 nan 0.000 0.433 137 F N 1.282 121.313 119.950 0.134 0.000 2.467 137 F HA 0.552 5.080 4.527 0.000 0.000 0.362 137 F C 0.354 176.331 175.800 0.295 0.000 1.090 137 F CA -0.094 58.030 58.000 0.206 0.000 1.202 137 F CB 0.217 39.253 39.000 0.060 0.000 1.113 137 F HN 0.262 nan 8.300 nan 0.000 0.541 138 L N 5.836 127.315 121.223 0.425 0.000 2.322 138 L HA 0.494 4.835 4.340 0.000 0.000 0.279 138 L C -2.150 174.884 176.870 0.272 0.000 1.036 138 L CA -2.250 52.787 54.840 0.327 0.000 0.807 138 L CB 1.431 43.673 42.059 0.305 0.000 1.226 138 L HN 0.359 nan 8.230 nan 0.000 0.433 139 P HA 0.264 nan 4.420 nan 0.000 0.274 139 P C -1.123 176.116 177.300 -0.100 0.000 1.237 139 P CA -0.406 62.664 63.100 -0.050 0.000 0.793 139 P CB 1.165 32.851 31.700 -0.024 0.000 0.977 140 R N 0.156 120.523 120.500 -0.221 0.000 2.771 140 R HA 0.161 4.502 4.340 0.000 0.000 0.274 140 R C 1.037 177.185 176.300 -0.253 0.000 0.987 140 R CA -0.580 55.403 56.100 -0.196 0.000 0.908 140 R CB 1.234 31.397 30.300 -0.229 0.000 1.213 140 R HN 0.348 nan 8.270 nan 0.000 0.468 141 E N 1.217 121.279 120.200 -0.231 0.000 2.160 141 E HA -0.197 4.153 4.350 0.000 0.000 0.195 141 E C 0.563 176.816 176.600 -0.579 0.000 0.991 141 E CA 2.118 58.332 56.400 -0.310 0.000 0.810 141 E CB 0.062 29.643 29.700 -0.198 0.000 0.742 141 E HN 0.619 nan 8.360 nan 0.000 0.466 142 D N -1.787 118.341 120.400 -0.455 0.000 2.336 142 D HA -0.051 4.589 4.640 0.000 0.000 0.229 142 D C -0.209 175.806 176.300 -0.474 0.000 1.061 142 D CA 0.480 54.206 54.000 -0.456 0.000 0.875 142 D CB -0.612 40.047 40.800 -0.234 0.000 0.904 142 D HN 0.500 nan 8.370 nan 0.000 0.525 143 H N -2.158 116.765 119.070 -0.245 0.000 3.237 143 H HA -0.141 4.415 4.556 0.001 0.000 0.231 143 H C -0.009 174.992 175.328 -0.544 0.000 1.148 143 H CA 0.402 56.238 56.048 -0.353 0.000 1.155 143 H CB -1.851 27.775 29.762 -0.226 0.000 1.210 143 H HN 0.242 nan 8.280 nan 0.000 0.317 144 L N -0.414 120.546 121.223 -0.439 0.000 2.657 144 L HA 0.557 4.897 4.340 0.000 0.000 0.240 144 L C 0.490 176.863 176.870 -0.829 0.000 1.151 144 L CA -0.646 53.906 54.840 -0.479 0.000 0.831 144 L CB 0.375 42.279 42.059 -0.258 0.000 1.539 144 L HN -0.071 nan 8.230 nan 0.000 0.511 145 F N -1.173 118.451 119.950 -0.545 0.000 2.631 145 F HA 0.633 5.160 4.527 0.000 0.000 0.328 145 F C -0.163 175.305 175.800 -0.554 0.000 1.067 145 F CA -0.773 56.890 58.000 -0.562 0.000 0.969 145 F CB 1.630 40.212 39.000 -0.696 0.000 1.332 145 F HN 0.172 nan 8.300 nan 0.000 0.490 146 R N 0.637 121.142 120.500 0.008 0.000 2.854 146 R HA 0.779 5.119 4.340 0.000 0.000 0.271 146 R C -1.499 174.911 176.300 0.182 0.000 0.994 146 R CA -1.288 54.840 56.100 0.046 0.000 0.945 146 R CB 2.758 33.134 30.300 0.127 0.000 1.194 146 R HN 0.595 nan 8.270 nan 0.000 0.476 147 K N 1.399 121.825 120.400 0.044 0.000 2.578 147 K HA 0.401 4.721 4.320 0.000 0.000 0.269 147 K C -1.879 174.662 176.600 -0.097 0.000 0.941 147 K CA -0.566 55.756 56.287 0.058 0.000 0.847 147 K CB 1.333 33.879 32.500 0.077 0.000 1.397 147 K HN 0.359 nan 8.250 nan 0.000 0.422 148 F N 1.874 121.859 119.950 0.059 0.000 2.507 148 F HA 0.426 4.953 4.527 0.000 0.000 0.325 148 F C -0.305 175.270 175.800 -0.376 0.000 1.116 148 F CA -0.571 57.363 58.000 -0.110 0.000 0.930 148 F CB 1.783 40.652 39.000 -0.219 0.000 1.146 148 F HN 0.470 nan 8.300 nan 0.000 0.447 149 H N 1.485 120.407 119.070 -0.248 0.000 2.538 149 H HA 0.564 5.121 4.556 0.000 0.000 0.353 149 H C -1.415 173.878 175.328 -0.059 0.000 1.109 149 H CA -0.886 55.097 56.048 -0.108 0.000 1.192 149 H CB 1.447 31.164 29.762 -0.074 0.000 1.555 149 H HN 0.476 nan 8.280 nan 0.000 0.518 150 Y N 1.758 122.330 120.300 0.453 0.000 2.485 150 Y HA 0.454 5.004 4.550 0.000 0.000 0.345 150 Y C -0.936 174.969 175.900 0.008 0.000 0.998 150 Y CA -1.200 57.054 58.100 0.256 0.000 1.059 150 Y CB 1.905 40.422 38.460 0.097 0.000 1.234 150 Y HN 0.383 nan 8.280 nan 0.000 0.461 151 L N 5.059 126.134 121.223 -0.246 0.000 2.518 151 L HA 0.639 4.979 4.340 0.000 0.000 0.262 151 L C -3.163 173.496 176.870 -0.351 0.000 0.982 151 L CA -2.351 52.111 54.840 -0.628 0.000 0.873 151 L CB 1.570 42.604 42.059 -1.709 0.000 1.198 151 L HN 0.250 nan 8.230 nan 0.000 0.427 152 P HA 0.438 nan 4.420 nan 0.000 0.271 152 P C -1.374 175.969 177.300 0.071 0.000 1.216 152 P CA 0.213 63.302 63.100 -0.018 0.000 0.776 152 P CB 0.562 32.238 31.700 -0.040 0.000 0.881 153 F N 1.607 121.413 119.950 -0.239 0.000 2.779 153 F HA 0.671 5.198 4.527 0.000 0.000 0.316 153 F C -2.379 173.355 175.800 -0.110 0.000 1.164 153 F CA -1.747 56.142 58.000 -0.186 0.000 0.924 153 F CB 0.565 39.362 39.000 -0.340 0.000 1.348 153 F HN 0.022 nan 8.300 nan 0.000 0.467 154 L N 3.367 124.477 121.223 -0.187 0.000 2.318 154 L HA 0.669 5.009 4.340 0.000 0.000 0.277 154 L C -2.608 174.170 176.870 -0.154 0.000 1.008 154 L CA -2.078 52.607 54.840 -0.259 0.000 0.846 154 L CB 1.082 43.089 42.059 -0.087 0.000 1.220 154 L HN 0.410 nan 8.230 nan 0.000 0.423 155 P HA 0.176 nan 4.420 nan 0.000 0.264 155 P C -1.208 176.077 177.300 -0.025 0.000 1.183 155 P CA 0.193 63.298 63.100 0.008 0.000 0.763 155 P CB 0.633 32.312 31.700 -0.035 0.000 0.807 156 S N -0.310 115.424 115.700 0.057 0.000 2.543 156 S HA 0.310 4.780 4.470 0.000 0.000 0.274 156 S C 0.724 175.314 174.600 -0.015 0.000 1.149 156 S CA -0.135 58.031 58.200 -0.056 0.000 0.866 156 S CB 0.737 63.956 63.200 0.031 0.000 1.111 156 S HN 0.416 nan 8.310 nan 0.000 0.457 157 T N -0.665 113.839 114.554 -0.083 0.000 3.098 157 T HA 0.095 4.445 4.350 0.000 0.000 0.266 157 T C 0.893 175.639 174.700 0.078 0.000 1.145 157 T CA 1.228 63.353 62.100 0.041 0.000 1.092 157 T CB -0.502 68.390 68.868 0.039 0.000 0.908 157 T HN 0.729 nan 8.240 nan 0.000 0.526 158 E N 0.730 120.968 120.200 0.063 0.000 2.162 158 E HA 0.066 4.417 4.350 0.000 0.000 0.193 158 E C -0.044 176.596 176.600 0.068 0.000 0.953 158 E CA -0.002 56.433 56.400 0.058 0.000 0.849 158 E CB 0.182 29.903 29.700 0.035 0.000 0.810 158 E HN 0.456 nan 8.360 nan 0.000 0.470 159 D N 2.179 122.638 120.400 0.099 0.000 2.371 159 D HA 0.064 4.704 4.640 0.000 0.000 0.256 159 D C -0.154 176.202 176.300 0.094 0.000 1.193 159 D CA 0.217 54.247 54.000 0.050 0.000 0.881 159 D CB 1.389 42.266 40.800 0.127 0.000 1.143 159 D HN -0.084 nan 8.370 nan 0.000 0.473 160 V N 0.844 120.719 119.914 -0.065 0.000 2.667 160 V HA 0.674 4.795 4.120 0.000 0.000 0.308 160 V C -0.949 175.066 176.094 -0.132 0.000 1.048 160 V CA -0.751 61.584 62.300 0.057 0.000 0.928 160 V CB 1.353 33.289 31.823 0.188 0.000 1.004 160 V HN 0.312 nan 8.190 nan 0.000 0.444 161 Y N 0.038 120.417 120.300 0.131 0.000 2.602 161 Y HA 0.784 5.334 4.550 0.000 0.000 0.342 161 Y C -0.286 175.734 175.900 0.199 0.000 1.029 161 Y CA -0.941 57.263 58.100 0.174 0.000 1.080 161 Y CB 2.219 40.761 38.460 0.137 0.000 1.284 161 Y HN 0.710 nan 8.280 nan 0.000 0.485 162 D N 0.201 120.860 120.400 0.431 0.000 2.947 162 D HA 0.218 4.858 4.640 0.000 0.000 0.224 162 D C -1.657 174.763 176.300 0.201 0.000 1.230 162 D CA -0.302 53.880 54.000 0.304 0.000 0.871 162 D CB 2.719 43.660 40.800 0.235 0.000 1.671 162 D HN 0.555 nan 8.370 nan 0.000 0.507 163 c N 2.914 121.507 118.600 -0.012 0.000 2.251 163 c HA 0.450 5.021 4.570 0.000 0.000 0.323 163 c C 0.280 174.199 174.090 -0.284 0.000 1.241 163 c CA -0.584 55.507 56.329 -0.397 0.000 1.601 163 c CB -0.548 41.576 42.510 -0.643 0.000 2.251 163 c HN 0.520 nan 8.230 nan 0.000 0.488 164 R N 5.009 125.344 120.500 -0.275 0.000 2.202 164 R HA 0.640 4.981 4.340 0.000 0.000 0.334 164 R C -1.242 174.888 176.300 -0.284 0.000 1.036 164 R CA -0.199 55.777 56.100 -0.207 0.000 0.878 164 R CB 0.762 30.983 30.300 -0.132 0.000 1.067 164 R HN 0.671 nan 8.270 nan 0.000 0.457 165 V N 4.584 124.340 119.914 -0.263 0.000 2.495 165 V HA 0.327 4.448 4.120 0.000 0.000 0.298 165 V C -0.454 175.501 176.094 -0.231 0.000 1.031 165 V CA -0.722 61.397 62.300 -0.302 0.000 0.871 165 V CB 1.830 33.444 31.823 -0.349 0.000 0.988 165 V HN 0.820 nan 8.190 nan 0.000 0.432 166 E N 3.739 123.796 120.200 -0.239 0.000 2.199 166 E HA 0.599 4.949 4.350 0.000 0.000 0.269 166 E C -1.156 175.306 176.600 -0.230 0.000 0.899 166 E CA -0.647 55.632 56.400 -0.203 0.000 0.772 166 E CB 2.290 31.872 29.700 -0.196 0.000 1.155 166 E HN 0.721 nan 8.360 nan 0.000 0.408 167 H N 2.500 121.377 119.070 -0.322 0.000 3.085 167 H HA 0.030 4.587 4.556 0.000 0.000 0.356 167 H C -0.231 174.970 175.328 -0.212 0.000 1.178 167 H CA -0.607 55.212 56.048 -0.382 0.000 1.214 167 H CB 0.810 30.378 29.762 -0.322 0.000 1.881 167 H HN 0.700 nan 8.280 nan 0.000 0.538 168 W N 2.559 123.567 121.300 -0.487 0.000 2.359 168 W HA -0.072 4.588 4.660 0.000 0.000 0.275 168 W C 1.793 178.281 176.519 -0.050 0.000 1.217 168 W CA 1.524 58.722 57.345 -0.245 0.000 1.196 168 W CB -0.950 28.340 29.460 -0.284 0.000 1.129 168 W HN 0.756 nan 8.180 nan 0.000 0.566 169 G N -0.248 108.769 108.800 0.362 0.000 2.813 169 G HA2 0.133 4.093 3.960 0.000 0.000 0.209 169 G HA3 0.133 4.093 3.960 0.000 0.000 0.209 169 G C 0.442 175.446 174.900 0.173 0.000 1.150 169 G CA -0.184 45.103 45.100 0.311 0.000 0.785 169 G HN -0.009 nan 8.290 nan 0.000 0.535 170 L N 0.938 122.246 121.223 0.142 0.000 2.272 170 L HA 0.326 4.666 4.340 0.000 0.000 0.289 170 L C 0.324 177.219 176.870 0.041 0.000 1.032 170 L CA -0.896 53.976 54.840 0.053 0.000 0.810 170 L CB 1.832 43.894 42.059 0.005 0.000 1.205 170 L HN -0.075 nan 8.230 nan 0.000 0.422 171 D N 1.188 121.605 120.400 0.029 0.000 2.178 171 D HA -0.060 4.580 4.640 0.000 0.000 0.201 171 D C 0.430 176.736 176.300 0.011 0.000 0.980 171 D CA 1.378 55.393 54.000 0.024 0.000 0.842 171 D CB 0.465 41.275 40.800 0.016 0.000 0.948 171 D HN 0.462 nan 8.370 nan 0.000 0.472 172 E N -0.441 119.757 120.200 -0.003 0.000 2.393 172 E HA 0.402 4.752 4.350 0.000 0.000 0.273 172 E C -2.548 174.032 176.600 -0.034 0.000 0.918 172 E CA -2.012 54.378 56.400 -0.016 0.000 0.773 172 E CB 1.681 31.371 29.700 -0.016 0.000 1.275 172 E HN -0.162 nan 8.360 nan 0.000 0.451 173 P HA 0.077 nan 4.420 nan 0.000 0.268 173 P C -0.632 176.626 177.300 -0.069 0.000 1.205 173 P CA -0.360 62.698 63.100 -0.069 0.000 0.771 173 P CB 0.351 32.010 31.700 -0.068 0.000 0.858 174 L N 4.753 125.919 121.223 -0.094 0.000 2.282 174 L HA 0.417 4.757 4.340 0.000 0.000 0.288 174 L C -1.279 175.535 176.870 -0.093 0.000 1.033 174 L CA -0.307 54.480 54.840 -0.088 0.000 0.807 174 L CB 0.463 42.458 42.059 -0.108 0.000 1.209 174 L HN 0.139 nan 8.230 nan 0.000 0.423 175 L N 6.097 127.287 121.223 -0.054 0.000 2.319 175 L HA 0.524 4.864 4.340 0.000 0.000 0.281 175 L C -0.405 176.472 176.870 0.012 0.000 1.005 175 L CA -0.304 54.518 54.840 -0.029 0.000 0.828 175 L CB 1.299 43.358 42.059 0.000 0.000 1.227 175 L HN 0.402 nan 8.230 nan 0.000 0.415 176 K N 2.112 122.521 120.400 0.014 0.000 2.240 176 K HA 0.371 4.691 4.320 0.000 0.000 0.271 176 K C -0.657 176.051 176.600 0.180 0.000 1.018 176 K CA -0.738 55.593 56.287 0.073 0.000 0.874 176 K CB 1.237 33.752 32.500 0.026 0.000 1.098 176 K HN 0.436 nan 8.250 nan 0.000 0.458 177 H N 1.057 120.194 119.070 0.112 0.000 2.511 177 H HA 0.423 4.979 4.556 0.000 0.000 0.346 177 H C -1.260 174.227 175.328 0.265 0.000 1.128 177 H CA -0.075 56.073 56.048 0.167 0.000 1.342 177 H CB 0.795 30.613 29.762 0.093 0.000 1.470 177 H HN 0.643 nan 8.280 nan 0.000 0.546 178 W N 4.359 125.354 121.300 -0.509 0.000 3.256 178 W HA 0.381 5.042 4.660 0.000 0.000 0.324 178 W C -1.710 174.606 176.519 -0.339 0.000 1.196 178 W CA -0.510 56.670 57.345 -0.276 0.000 1.206 178 W CB 1.255 30.669 29.460 -0.077 0.000 1.385 178 W HN 0.792 nan 8.180 nan 0.000 0.522 179 E N 4.405 123.911 120.200 -1.158 0.000 2.380 179 E HA 0.261 4.612 4.350 0.000 0.000 0.281 179 E C -1.717 174.221 176.600 -1.104 0.000 0.999 179 E CA -1.107 54.797 56.400 -0.826 0.000 0.800 179 E CB 1.489 31.021 29.700 -0.280 0.000 1.228 179 E HN 0.279 nan 8.360 nan 0.000 0.436 180 F N 2.396 121.911 119.950 -0.726 0.000 2.608 180 F HA 0.067 4.595 4.527 0.000 0.000 0.380 180 F C 0.252 175.896 175.800 -0.259 0.000 1.083 180 F CA 1.019 58.787 58.000 -0.386 0.000 1.266 180 F CB 0.562 39.529 39.000 -0.054 0.000 1.076 180 F HN 0.557 nan 8.300 nan 0.000 0.574 181 D N 3.300 123.195 120.400 -0.841 0.000 2.331 181 D HA 0.170 4.811 4.640 0.000 0.000 0.300 181 D C 0.709 176.629 176.300 -0.634 0.000 1.090 181 D CA 0.291 53.959 54.000 -0.554 0.000 0.905 181 D CB 0.057 40.645 40.800 -0.354 0.000 1.600 181 D HN 0.532 nan 8.370 nan 0.000 0.511 182 A N 0.000 122.336 122.820 -0.807 0.000 2.254 182 A HA 0.000 4.320 4.320 0.000 0.000 0.244 182 A CA 0.000 51.736 52.037 -0.501 0.000 0.836 182 A CB 0.000 18.818 19.000 -0.304 0.000 0.831 182 A HN 0.000 nan 8.150 nan 0.000 0.486