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 2bme_1_D DATA FIRST_RESID 4 DATA SEQUENCE SETYDFLFKF LVIGNAGTGK SCLLHQFIEK KFKDDSNHTI GVEFGSKIIN DATA SEQUENCE VGGKYVKLQI WDTAGQERFR SVTRSYYRGA AGALLVYDIT SRETYNALTN DATA SEQUENCE WLTDARMLAS QNIVIILCGN KKDLDADREV TFLEASRFAQ ENELMFLETS DATA SEQUENCE ALTGENVEEA FVQCARKILN KIES 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.597 174.600 -0.005 0.000 1.055 4 S CA 0.000 58.201 58.200 0.002 0.000 1.107 4 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 5 E N -1.116 119.090 120.200 0.009 0.000 2.375 5 E HA 0.361 4.713 4.350 0.003 0.000 0.280 5 E C -1.524 175.089 176.600 0.022 0.000 1.219 5 E CA 0.030 56.422 56.400 -0.013 0.000 0.973 5 E CB 1.008 30.690 29.700 -0.030 0.000 1.166 5 E HN 0.892 nan 8.360 nan 0.000 0.416 6 T N 1.274 115.787 114.554 -0.069 0.000 2.909 6 T HA 0.696 5.048 4.350 0.003 0.000 0.289 6 T C -1.188 173.497 174.700 -0.025 0.000 1.005 6 T CA 0.024 62.046 62.100 -0.130 0.000 1.084 6 T CB 0.161 68.910 68.868 -0.200 0.000 0.975 6 T HN 0.424 nan 8.240 nan 0.000 0.509 7 Y N 0.772 121.028 120.300 -0.073 0.000 2.609 7 Y HA 0.530 5.081 4.550 0.003 0.000 0.336 7 Y C -0.061 175.821 175.900 -0.029 0.000 1.129 7 Y CA -1.174 56.925 58.100 -0.001 0.000 1.040 7 Y CB 0.793 39.253 38.460 -0.001 0.000 1.310 7 Y HN 0.447 nan 8.280 nan 0.000 0.460 8 D N 1.039 121.525 120.400 0.143 0.000 2.388 8 D HA 0.165 4.807 4.640 0.003 0.000 0.208 8 D C -0.670 175.364 176.300 -0.444 0.000 1.035 8 D CA 1.043 54.947 54.000 -0.160 0.000 0.875 8 D CB 0.676 41.397 40.800 -0.132 0.000 0.984 8 D HN 0.327 nan 8.370 nan 0.000 0.508 9 F N 0.249 120.249 119.950 0.082 0.000 2.601 9 F HA 0.420 4.948 4.527 0.003 0.000 0.309 9 F C -0.775 174.891 175.800 -0.225 0.000 1.089 9 F CA -1.201 56.724 58.000 -0.126 0.000 0.940 9 F CB 2.146 40.861 39.000 -0.475 0.000 1.273 9 F HN -0.350 nan 8.300 nan 0.000 0.450 10 L N 3.332 124.524 121.223 -0.051 0.000 2.372 10 L HA 0.719 5.061 4.340 0.003 0.000 0.274 10 L C -1.968 174.931 176.870 0.049 0.000 0.988 10 L CA -0.496 54.270 54.840 -0.124 0.000 0.833 10 L CB 0.730 42.811 42.059 0.036 0.000 1.236 10 L HN 0.343 nan 8.230 nan 0.000 0.410 11 F N 3.362 123.352 119.950 0.066 0.000 2.508 11 F HA 0.541 5.069 4.527 0.003 0.000 0.325 11 F C 0.161 176.025 175.800 0.107 0.000 1.090 11 F CA -1.124 56.950 58.000 0.123 0.000 0.945 11 F CB 1.669 40.761 39.000 0.153 0.000 1.156 11 F HN 0.396 nan 8.300 nan 0.000 0.463 12 K N 2.746 123.422 120.400 0.460 0.000 2.227 12 K HA 0.523 4.845 4.320 0.003 0.000 0.280 12 K C -1.721 175.260 176.600 0.634 0.000 1.041 12 K CA -0.125 56.443 56.287 0.467 0.000 0.905 12 K CB 0.525 33.294 32.500 0.448 0.000 1.068 12 K HN 0.364 nan 8.250 nan 0.000 0.470 13 F N 3.642 123.758 119.950 0.277 0.000 2.561 13 F HA 0.501 5.030 4.527 0.002 0.000 0.321 13 F C -0.106 175.817 175.800 0.206 0.000 1.065 13 F CA -1.216 56.900 58.000 0.192 0.000 0.934 13 F CB 1.391 40.498 39.000 0.179 0.000 1.215 13 F HN 0.322 nan 8.300 nan 0.000 0.471 14 L N 1.604 122.966 121.223 0.232 0.000 2.319 14 L HA 0.833 5.175 4.340 0.003 0.000 0.267 14 L C -1.062 175.828 176.870 0.033 0.000 1.011 14 L CA -1.226 53.679 54.840 0.109 0.000 0.818 14 L CB 2.089 44.069 42.059 -0.132 0.000 1.316 14 L HN 0.143 nan 8.230 nan 0.000 0.432 15 V N 2.714 122.637 119.914 0.015 0.000 2.443 15 V HA 0.525 4.647 4.120 0.003 0.000 0.293 15 V C -0.255 175.766 176.094 -0.120 0.000 1.021 15 V CA -0.382 61.887 62.300 -0.052 0.000 0.848 15 V CB 1.617 33.452 31.823 0.020 0.000 0.998 15 V HN 0.622 nan 8.190 nan 0.000 0.424 16 I N 1.650 122.086 120.570 -0.224 0.000 3.002 16 I HA 1.119 5.291 4.170 0.003 0.000 0.310 16 I C 0.173 175.874 176.117 -0.692 0.000 1.087 16 I CA -0.761 60.305 61.300 -0.390 0.000 1.017 16 I CB 2.536 40.369 38.000 -0.279 0.000 1.226 16 I HN 0.846 nan 8.210 nan 0.000 0.443 17 G N 2.195 110.129 108.800 -1.444 0.000 2.351 17 G HA2 0.003 3.965 3.960 0.003 0.000 0.353 17 G HA3 0.003 3.965 3.960 0.003 0.000 0.353 17 G C -1.674 172.773 174.900 -0.755 0.000 1.358 17 G CA -1.047 43.180 45.100 -1.456 0.000 0.995 17 G HN 0.827 nan 8.290 nan 0.000 0.611 18 N N 0.086 118.717 118.700 -0.116 0.000 2.381 18 N HA 0.517 5.258 4.740 0.003 0.000 0.241 18 N C 0.983 176.603 175.510 0.183 0.000 1.279 18 N CA 0.805 54.037 53.050 0.303 0.000 0.896 18 N CB 0.792 39.474 38.487 0.325 0.000 1.118 18 N HN 1.192 nan 8.380 nan 0.000 0.438 19 A N 0.283 123.254 122.820 0.250 0.000 2.531 19 A HA 0.435 4.757 4.320 0.003 0.000 0.236 19 A C 1.380 179.101 177.584 0.229 0.000 1.062 19 A CA 0.478 52.665 52.037 0.250 0.000 0.760 19 A CB -0.699 18.454 19.000 0.255 0.000 0.995 19 A HN 1.027 nan 8.150 nan 0.000 0.501 20 G N 0.978 109.904 108.800 0.210 0.000 2.179 20 G HA2 -0.281 3.680 3.960 0.003 0.000 0.260 20 G HA3 -0.281 3.680 3.960 0.003 0.000 0.260 20 G C 0.845 175.794 174.900 0.082 0.000 0.977 20 G CA 1.412 46.588 45.100 0.127 0.000 0.641 20 G HN 1.969 nan 8.290 nan 0.000 0.533 21 T N -2.173 112.424 114.554 0.072 0.000 3.088 21 T HA 0.429 4.780 4.350 0.003 0.000 0.259 21 T C 2.213 176.927 174.700 0.022 0.000 1.122 21 T CA 1.534 63.661 62.100 0.046 0.000 1.095 21 T CB 0.369 69.257 68.868 0.032 0.000 0.930 21 T HN 2.181 nan 8.240 nan 0.000 0.508 22 G N 1.452 110.270 108.800 0.029 0.000 2.138 22 G HA2 -0.232 3.730 3.960 0.003 0.000 0.193 22 G HA3 -0.232 3.730 3.960 0.003 0.000 0.193 22 G C 0.730 175.652 174.900 0.036 0.000 0.998 22 G CA 0.193 45.318 45.100 0.041 0.000 0.668 22 G HN 0.499 nan 8.290 nan 0.000 0.516 23 K N 0.505 120.914 120.400 0.014 0.000 2.044 23 K HA -0.073 4.249 4.320 0.003 0.000 0.210 23 K C 2.606 179.234 176.600 0.047 0.000 1.049 23 K CA 1.827 58.122 56.287 0.014 0.000 0.927 23 K CB -0.246 32.244 32.500 -0.018 0.000 0.713 23 K HN 0.331 nan 8.250 nan 0.000 0.443 24 S N 0.627 116.342 115.700 0.025 0.000 2.371 24 S HA -0.118 4.353 4.470 0.003 0.000 0.224 24 S C 2.215 176.836 174.600 0.035 0.000 1.029 24 S CA 0.950 59.161 58.200 0.018 0.000 0.978 24 S CB -0.292 62.893 63.200 -0.025 0.000 0.833 24 S HN 0.362 nan 8.310 nan 0.000 0.466 25 C N 1.539 120.850 119.300 0.019 0.000 2.413 25 C HA -0.024 4.437 4.460 0.003 0.000 0.277 25 C C 2.460 177.557 174.990 0.179 0.000 1.265 25 C CA 0.546 59.602 59.018 0.063 0.000 1.752 25 C CB -1.534 26.266 27.740 0.099 0.000 1.998 25 C HN 0.520 nan 8.230 nan 0.000 0.489 26 L N -0.186 121.138 121.223 0.168 0.000 2.056 26 L HA -0.120 4.222 4.340 0.003 0.000 0.207 26 L C 2.536 179.585 176.870 0.298 0.000 1.078 26 L CA 0.947 55.920 54.840 0.222 0.000 0.749 26 L CB -0.610 41.549 42.059 0.166 0.000 0.901 26 L HN 0.297 nan 8.230 nan 0.000 0.433 27 L N -0.658 120.714 121.223 0.247 0.000 2.056 27 L HA -0.243 4.099 4.340 0.003 0.000 0.207 27 L C 2.494 179.433 176.870 0.116 0.000 1.078 27 L CA 1.890 56.847 54.840 0.194 0.000 0.749 27 L CB -0.643 41.481 42.059 0.109 0.000 0.901 27 L HN 0.230 nan 8.230 nan 0.000 0.433 28 H N -1.334 117.749 119.070 0.021 0.000 2.389 28 H HA -0.168 4.390 4.556 0.003 0.000 0.299 28 H C 2.243 177.574 175.328 0.006 0.000 1.081 28 H CA 1.821 57.853 56.048 -0.027 0.000 1.345 28 H CB 0.176 29.905 29.762 -0.056 0.000 1.393 28 H HN 0.460 nan 8.280 nan 0.000 0.520 29 Q N -0.518 119.390 119.800 0.180 0.000 2.124 29 Q HA -0.131 4.210 4.340 0.003 0.000 0.202 29 Q C 1.921 177.974 176.000 0.088 0.000 0.977 29 Q CA 1.664 57.555 55.803 0.147 0.000 0.850 29 Q CB -0.589 28.282 28.738 0.221 0.000 0.901 29 Q HN 0.527 nan 8.270 nan 0.000 0.429 30 F N -0.143 119.760 119.950 -0.078 0.000 2.113 30 F HA -0.104 4.425 4.527 0.002 0.000 0.297 30 F C 1.567 177.213 175.800 -0.256 0.000 1.103 30 F CA 1.126 59.009 58.000 -0.194 0.000 1.248 30 F CB -0.250 38.447 39.000 -0.506 0.000 0.999 30 F HN 0.107 nan 8.300 nan 0.000 0.475 31 I N 0.190 120.491 120.570 -0.449 0.000 2.333 31 I HA -0.109 4.063 4.170 0.003 0.000 0.246 31 I C 1.656 177.508 176.117 -0.442 0.000 1.106 31 I CA 1.229 62.188 61.300 -0.568 0.000 1.411 31 I CB -1.214 36.525 38.000 -0.434 0.000 1.082 31 I HN 0.172 nan 8.210 nan 0.000 0.420 32 E N 0.481 120.429 120.200 -0.419 0.000 2.526 32 E HA 0.079 4.431 4.350 0.003 0.000 0.208 32 E C 0.138 176.601 176.600 -0.228 0.000 0.997 32 E CA -0.159 56.017 56.400 -0.372 0.000 0.961 32 E CB 0.372 29.719 29.700 -0.588 0.000 1.030 32 E HN 0.324 nan 8.360 nan 0.000 0.483 33 K N 1.438 121.735 120.400 -0.172 0.000 3.012 33 K HA -0.242 4.080 4.320 0.003 0.000 0.259 33 K C 0.008 176.606 176.600 -0.003 0.000 0.989 33 K CA 1.071 57.319 56.287 -0.065 0.000 0.728 33 K CB -1.457 31.002 32.500 -0.069 0.000 1.260 33 K HN 0.334 nan 8.250 nan 0.000 0.480 34 K N -1.088 119.334 120.400 0.036 0.000 2.533 34 K HA 0.478 4.799 4.320 0.003 0.000 0.272 34 K C -0.945 175.835 176.600 0.300 0.000 0.985 34 K CA -1.112 55.260 56.287 0.141 0.000 0.876 34 K CB 1.085 33.655 32.500 0.116 0.000 1.452 34 K HN -0.102 nan 8.250 nan 0.000 0.439 35 F N 1.987 122.002 119.950 0.107 0.000 2.410 35 F HA 0.271 4.799 4.527 0.002 0.000 0.348 35 F C 0.585 176.413 175.800 0.046 0.000 1.106 35 F CA -0.716 57.336 58.000 0.087 0.000 1.163 35 F CB 1.376 40.395 39.000 0.032 0.000 1.129 35 F HN 0.630 nan 8.300 nan 0.000 0.516 36 K N 4.414 124.408 120.400 -0.678 0.000 3.006 36 K HA 0.192 4.514 4.320 0.003 0.000 0.265 36 K C -0.173 175.925 176.600 -0.836 0.000 1.279 36 K CA 0.316 56.134 56.287 -0.781 0.000 1.229 36 K CB -1.141 30.866 32.500 -0.822 0.000 1.555 36 K HN 0.880 nan 8.250 nan 0.000 0.300 37 D N 0.681 120.650 120.400 -0.718 0.000 2.253 37 D HA 0.219 4.860 4.640 0.003 0.000 0.249 37 D C 0.045 176.188 176.300 -0.262 0.000 1.049 37 D CA -0.405 53.299 54.000 -0.494 0.000 0.929 37 D CB 0.407 nan 40.800 nan 0.000 1.176 37 D HN 0.423 nan 8.370 nan 0.000 0.437 38 D N -1.045 119.237 120.400 -0.197 0.000 2.983 38 D HA -0.110 4.532 4.640 0.003 0.000 0.202 38 D C 0.300 176.502 176.300 -0.164 0.000 0.979 38 D CA 0.913 54.833 54.000 -0.135 0.000 0.987 38 D CB -1.612 39.125 40.800 -0.104 0.000 1.045 38 D HN 0.517 nan 8.370 nan 0.000 0.451 39 S N -0.036 115.522 115.700 -0.237 0.000 2.537 39 S HA 0.275 4.747 4.470 0.003 0.000 0.286 39 S C 0.318 174.817 174.600 -0.168 0.000 1.299 39 S CA 0.230 58.297 58.200 -0.222 0.000 1.067 39 S CB 0.282 63.324 63.200 -0.262 0.000 0.864 39 S HN 0.244 nan 8.310 nan 0.000 0.494 40 N N 2.170 120.788 118.700 -0.136 0.000 2.471 40 N HA 0.313 5.054 4.740 0.003 0.000 0.288 40 N C -1.056 174.398 175.510 -0.092 0.000 1.220 40 N CA -1.030 51.950 53.050 -0.117 0.000 0.893 40 N CB 0.450 38.909 38.487 -0.046 0.000 1.256 40 N HN 0.632 nan 8.380 nan 0.000 0.534 41 H N 0.671 119.748 119.070 0.010 0.000 3.094 41 H HA -0.024 4.533 4.556 0.002 0.000 0.320 41 H C -0.018 175.297 175.328 -0.022 0.000 1.000 41 H CA 0.688 56.752 56.048 0.026 0.000 1.413 41 H CB 0.307 30.120 29.762 0.085 0.000 1.405 41 H HN 0.379 nan 8.280 nan 0.000 0.586 42 T N 5.047 119.647 114.554 0.076 0.000 2.851 42 T HA 0.113 4.465 4.350 0.003 0.000 0.298 42 T C 1.023 175.552 174.700 -0.285 0.000 0.977 42 T CA -0.514 61.544 62.100 -0.070 0.000 1.126 42 T CB 0.265 69.099 68.868 -0.057 0.000 0.916 42 T HN 0.269 nan 8.240 nan 0.000 0.529 43 I N 4.278 124.638 120.570 -0.350 0.000 2.287 43 I HA 0.317 4.489 4.170 0.003 0.000 0.290 43 I C 1.441 177.214 176.117 -0.573 0.000 1.069 43 I CA 0.274 61.159 61.300 -0.693 0.000 1.237 43 I CB -0.445 37.408 38.000 -0.245 0.000 1.418 43 I HN 0.970 nan 8.210 nan 0.000 0.481 44 G N 5.880 114.156 108.800 -0.874 0.000 4.886 44 G HA2 -0.221 3.740 3.960 0.003 0.000 0.305 44 G HA3 -0.221 3.740 3.960 0.003 0.000 0.305 44 G C 0.035 174.868 174.900 -0.111 0.000 1.483 44 G CA 0.332 45.284 45.100 -0.246 0.000 1.029 44 G HN 0.596 nan 8.290 nan 0.000 0.746 45 V N 0.674 120.548 119.914 -0.067 0.000 3.120 45 V HA 0.729 4.851 4.120 0.003 0.000 0.303 45 V C -1.144 174.965 176.094 0.024 0.000 1.238 45 V CA 0.198 62.470 62.300 -0.047 0.000 1.008 45 V CB 1.993 33.676 31.823 -0.234 0.000 1.064 45 V HN 0.995 nan 8.190 nan 0.000 0.434 46 E N 2.277 122.503 120.200 0.042 0.000 2.235 46 E HA 0.694 5.045 4.350 0.003 0.000 0.265 46 E C -1.838 174.800 176.600 0.064 0.000 0.940 46 E CA -0.417 56.013 56.400 0.049 0.000 0.819 46 E CB 2.039 31.743 29.700 0.007 0.000 1.206 46 E HN 0.514 nan 8.360 nan 0.000 0.409 47 F N 1.205 121.049 119.950 -0.177 0.000 2.556 47 F HA 0.807 5.335 4.527 0.002 0.000 0.314 47 F C -0.447 175.177 175.800 -0.293 0.000 1.106 47 F CA -0.264 57.498 58.000 -0.397 0.000 0.911 47 F CB 1.990 40.643 39.000 -0.578 0.000 1.190 47 F HN 0.435 nan 8.300 nan 0.000 0.448 48 G N 1.974 110.022 108.800 -1.252 0.000 2.690 48 G HA2 0.575 4.537 3.960 0.003 0.000 0.293 48 G HA3 0.575 4.537 3.960 0.003 0.000 0.293 48 G C -1.934 172.218 174.900 -1.247 0.000 1.399 48 G CA -0.636 43.852 45.100 -1.020 0.000 0.890 48 G HN 0.991 nan 8.290 nan 0.000 0.485 49 S N -0.399 114.845 115.700 -0.761 0.000 2.569 49 S HA 0.872 5.344 4.470 0.003 0.000 0.280 49 S C -0.933 173.436 174.600 -0.385 0.000 1.111 49 S CA -0.860 57.024 58.200 -0.527 0.000 0.887 49 S CB 2.693 65.691 63.200 -0.338 0.000 1.095 49 S HN 0.892 nan 8.310 nan 0.000 0.476 50 K N 1.400 121.597 120.400 -0.339 0.000 2.557 50 K HA 0.512 4.833 4.320 0.003 0.000 0.261 50 K C -1.927 174.533 176.600 -0.234 0.000 0.932 50 K CA -0.664 55.421 56.287 -0.336 0.000 0.829 50 K CB 1.476 33.635 32.500 -0.569 0.000 1.358 50 K HN 0.807 nan 8.250 nan 0.000 0.430 51 I N 6.033 126.502 120.570 -0.168 0.000 2.336 51 I HA 0.362 4.534 4.170 0.003 0.000 0.292 51 I C 0.175 176.292 176.117 0.001 0.000 0.991 51 I CA -0.864 60.397 61.300 -0.065 0.000 1.227 51 I CB 0.930 38.934 38.000 0.006 0.000 1.366 51 I HN 0.497 nan 8.210 nan 0.000 0.466 52 I N 2.970 123.565 120.570 0.042 0.000 2.797 52 I HA 0.578 4.749 4.170 0.003 0.000 0.307 52 I C -0.500 175.643 176.117 0.042 0.000 1.033 52 I CA -0.792 60.546 61.300 0.063 0.000 1.071 52 I CB 1.903 39.964 38.000 0.102 0.000 1.255 52 I HN 0.415 nan 8.210 nan 0.000 0.445 53 N N 4.255 122.933 118.700 -0.037 0.000 2.501 53 N HA 0.328 5.070 4.740 0.003 0.000 0.245 53 N C -1.450 173.963 175.510 -0.162 0.000 0.974 53 N CA -0.445 52.442 53.050 -0.272 0.000 0.941 53 N CB 1.741 40.044 38.487 -0.307 0.000 1.122 53 N HN 0.683 nan 8.380 nan 0.000 0.507 54 V N 3.123 122.946 119.914 -0.151 0.000 2.357 54 V HA 0.628 4.750 4.120 0.003 0.000 0.284 54 V C 1.076 177.119 176.094 -0.085 0.000 1.018 54 V CA 0.243 62.498 62.300 -0.075 0.000 0.841 54 V CB 0.486 32.298 31.823 -0.019 0.000 0.991 54 V HN 0.848 nan 8.190 nan 0.000 0.437 55 G N 4.395 113.157 108.800 -0.064 0.000 2.337 55 G HA2 -0.012 3.950 3.960 0.003 0.000 0.290 55 G HA3 -0.012 3.950 3.960 0.003 0.000 0.290 55 G C 1.398 176.262 174.900 -0.060 0.000 1.003 55 G CA 1.044 46.116 45.100 -0.047 0.000 0.825 55 G HN 2.654 nan 8.290 nan 0.000 0.509 56 G N -1.937 106.783 108.800 -0.133 0.000 2.176 56 G HA2 -0.222 3.740 3.960 0.003 0.000 0.232 56 G HA3 -0.222 3.740 3.960 0.003 0.000 0.232 56 G C 0.235 175.011 174.900 -0.207 0.000 0.986 56 G CA 0.808 45.815 45.100 -0.156 0.000 0.643 56 G HN 0.990 nan 8.290 nan 0.000 0.522 57 K N 0.242 120.537 120.400 -0.175 0.000 2.213 57 K HA 0.571 4.893 4.320 0.003 0.000 0.270 57 K C -0.799 175.711 176.600 -0.150 0.000 1.002 57 K CA -0.738 55.542 56.287 -0.011 0.000 0.868 57 K CB 0.947 33.547 32.500 0.165 0.000 1.093 57 K HN 0.194 nan 8.250 nan 0.000 0.454 58 Y N 1.540 121.940 120.300 0.168 0.000 2.365 58 Y HA 0.234 4.786 4.550 0.003 0.000 0.340 58 Y C 0.058 176.060 175.900 0.170 0.000 1.016 58 Y CA -0.714 57.465 58.100 0.131 0.000 1.196 58 Y CB 0.955 39.476 38.460 0.102 0.000 1.167 58 Y HN 0.149 nan 8.280 nan 0.000 0.509 59 V N 4.718 124.733 119.914 0.168 0.000 2.409 59 V HA 0.296 4.418 4.120 0.003 0.000 0.291 59 V C -0.297 175.734 176.094 -0.105 0.000 1.020 59 V CA -1.473 60.822 62.300 -0.008 0.000 0.848 59 V CB 1.548 33.297 31.823 -0.124 0.000 0.990 59 V HN 0.596 nan 8.190 nan 0.000 0.430 60 K N 5.278 125.526 120.400 -0.252 0.000 2.227 60 K HA 0.612 4.934 4.320 0.003 0.000 0.280 60 K C -1.127 175.247 176.600 -0.376 0.000 1.041 60 K CA -0.476 55.570 56.287 -0.402 0.000 0.905 60 K CB 0.743 32.726 32.500 -0.861 0.000 1.068 60 K HN 0.627 nan 8.250 nan 0.000 0.470 61 L N 4.807 125.832 121.223 -0.330 0.000 2.287 61 L HA 0.319 4.661 4.340 0.003 0.000 0.287 61 L C -0.272 176.408 176.870 -0.317 0.000 1.022 61 L CA -0.667 53.938 54.840 -0.392 0.000 0.814 61 L CB 1.695 43.468 42.059 -0.477 0.000 1.217 61 L HN 0.581 nan 8.230 nan 0.000 0.420 62 Q N 4.710 124.388 119.800 -0.204 0.000 2.372 62 Q HA 0.538 4.880 4.340 0.003 0.000 0.259 62 Q C -0.992 174.887 176.000 -0.201 0.000 0.993 62 Q CA -0.302 55.401 55.803 -0.165 0.000 0.854 62 Q CB 2.283 31.120 28.738 0.166 0.000 1.231 62 Q HN 0.546 nan 8.270 nan 0.000 0.462 63 I N 1.910 122.147 120.570 -0.554 0.000 2.362 63 I HA 0.293 4.465 4.170 0.003 0.000 0.289 63 I C -0.930 174.939 176.117 -0.414 0.000 0.994 63 I CA -0.617 60.525 61.300 -0.264 0.000 1.158 63 I CB 0.945 38.862 38.000 -0.138 0.000 1.315 63 I HN 0.459 nan 8.210 nan 0.000 0.451 64 W N 5.199 126.554 121.300 0.093 0.000 2.283 64 W HA 0.291 4.952 4.660 0.002 0.000 0.317 64 W C 0.001 176.505 176.519 -0.025 0.000 1.042 64 W CA -0.510 56.857 57.345 0.036 0.000 1.348 64 W CB 0.660 30.130 29.460 0.016 0.000 1.216 64 W HN 0.364 nan 8.180 nan 0.000 0.404 65 D N 3.296 123.765 120.400 0.115 0.000 2.380 65 D HA 0.150 4.791 4.640 0.003 0.000 0.230 65 D C 0.251 176.579 176.300 0.046 0.000 1.154 65 D CA -0.207 53.832 54.000 0.064 0.000 0.859 65 D CB 0.762 41.581 40.800 0.032 0.000 1.045 65 D HN 0.232 nan 8.370 nan 0.000 0.495 66 T N 0.984 115.563 114.554 0.043 0.000 2.909 66 T HA 0.637 4.989 4.350 0.003 0.000 0.289 66 T C 0.507 175.247 174.700 0.066 0.000 1.005 66 T CA -0.970 61.169 62.100 0.064 0.000 1.084 66 T CB 1.455 70.407 68.868 0.139 0.000 0.975 66 T HN 0.451 nan 8.240 nan 0.000 0.509 67 A N 1.575 124.441 122.820 0.078 0.000 2.477 67 A HA 0.550 4.871 4.320 0.003 0.000 0.246 67 A C 1.504 179.234 177.584 0.243 0.000 1.078 67 A CA -0.191 51.909 52.037 0.106 0.000 0.770 67 A CB -0.278 18.713 19.000 -0.015 0.000 1.011 67 A HN 1.185 nan 8.150 nan 0.000 0.494 68 G N 1.069 110.014 108.800 0.243 0.000 2.777 68 G HA2 0.086 4.048 3.960 0.003 0.000 0.211 68 G HA3 0.086 4.048 3.960 0.003 0.000 0.211 68 G C 0.637 175.767 174.900 0.382 0.000 1.149 68 G CA -0.022 45.278 45.100 0.333 0.000 0.785 68 G HN 0.787 nan 8.290 nan 0.000 0.536 69 Q N 0.375 120.375 119.800 0.334 0.000 2.311 69 Q HA 0.116 4.458 4.340 0.003 0.000 0.272 69 Q C 0.891 177.014 176.000 0.205 0.000 1.012 69 Q CA -0.182 55.766 55.803 0.242 0.000 0.891 69 Q CB 1.205 30.067 28.738 0.207 0.000 1.201 69 Q HN 0.340 nan 8.270 nan 0.000 0.391 70 E N 2.689 122.942 120.200 0.089 0.000 2.147 70 E HA -0.292 4.060 4.350 0.003 0.000 0.199 70 E C 1.732 178.312 176.600 -0.035 0.000 1.005 70 E CA 1.565 57.984 56.400 0.031 0.000 0.810 70 E CB 0.122 29.812 29.700 -0.016 0.000 0.736 70 E HN 0.548 nan 8.360 nan 0.000 0.460 71 R N -0.491 119.909 120.500 -0.165 0.000 2.200 71 R HA -0.144 4.198 4.340 0.003 0.000 0.234 71 R C 1.370 177.370 176.300 -0.501 0.000 1.127 71 R CA 1.505 57.367 56.100 -0.397 0.000 0.989 71 R CB -0.451 29.493 30.300 -0.593 0.000 0.869 71 R HN 0.120 nan 8.270 nan 0.000 0.459 72 F N 0.030 120.024 119.950 0.073 0.000 2.695 72 F HA 0.358 4.886 4.527 0.002 0.000 0.303 72 F C 2.104 177.979 175.800 0.125 0.000 1.091 72 F CA -0.768 57.293 58.000 0.102 0.000 1.300 72 F CB 0.084 39.157 39.000 0.123 0.000 1.071 72 F HN -0.156 nan 8.300 nan 0.000 0.578 73 R N 1.636 122.257 120.500 0.202 0.000 2.103 73 R HA -0.206 4.136 4.340 0.003 0.000 0.234 73 R C 2.344 178.721 176.300 0.128 0.000 1.132 73 R CA 2.518 58.718 56.100 0.166 0.000 0.925 73 R CB -0.967 29.365 30.300 0.054 0.000 0.842 73 R HN 0.276 nan 8.270 nan 0.000 0.430 74 S N -0.916 114.825 115.700 0.068 0.000 2.428 74 S HA -0.011 4.460 4.470 0.003 0.000 0.230 74 S C 1.686 176.339 174.600 0.089 0.000 1.014 74 S CA 0.957 59.182 58.200 0.041 0.000 0.957 74 S CB -0.634 62.570 63.200 0.007 0.000 0.784 74 S HN 0.305 nan 8.310 nan 0.000 0.499 75 V N 0.475 120.478 119.914 0.150 0.000 3.226 75 V HA 0.562 4.684 4.120 0.003 0.000 0.385 75 V C 1.146 177.424 176.094 0.307 0.000 1.268 75 V CA 0.954 63.370 62.300 0.193 0.000 1.443 75 V CB -0.926 nan 31.823 nan 0.000 1.290 75 V HN 0.504 nan 8.190 nan 0.000 0.490 76 T N -1.854 112.905 114.554 0.343 0.000 3.847 76 T HA 0.002 4.354 4.350 0.003 0.000 0.323 76 T C 1.791 176.793 174.700 0.505 0.000 0.888 76 T CA 0.423 62.803 62.100 0.467 0.000 1.157 76 T CB -0.041 69.070 68.868 0.405 0.000 1.070 76 T HN 0.549 nan 8.240 nan 0.000 0.538 77 R N 1.382 122.041 120.500 0.265 0.000 2.159 77 R HA 0.039 4.381 4.340 0.003 0.000 0.237 77 R C 2.272 178.616 176.300 0.073 0.000 1.131 77 R CA 1.665 57.750 56.100 -0.026 0.000 0.982 77 R CB -0.151 30.030 30.300 -0.198 0.000 0.868 77 R HN 0.207 nan 8.270 nan 0.000 0.453 78 S N -0.281 115.467 115.700 0.081 0.000 2.400 78 S HA -0.159 4.312 4.470 0.003 0.000 0.232 78 S C 1.128 175.666 174.600 -0.102 0.000 1.025 78 S CA 1.172 59.337 58.200 -0.058 0.000 0.993 78 S CB -0.196 62.896 63.200 -0.181 0.000 0.808 78 S HN 0.393 nan 8.310 nan 0.000 0.478 79 Y N -0.564 119.783 120.300 0.078 0.000 2.583 79 Y HA 0.058 4.610 4.550 0.003 0.000 0.293 79 Y C 1.638 177.595 175.900 0.095 0.000 1.157 79 Y CA 0.135 58.205 58.100 -0.049 0.000 1.315 79 Y CB -0.356 38.006 38.460 -0.164 0.000 1.021 79 Y HN 0.249 nan 8.280 nan 0.000 0.536 80 Y N -0.006 120.359 120.300 0.107 0.000 2.220 80 Y HA -0.066 4.486 4.550 0.002 0.000 0.291 80 Y C 1.624 177.571 175.900 0.078 0.000 1.129 80 Y CA 0.280 58.447 58.100 0.111 0.000 1.161 80 Y CB -0.524 38.000 38.460 0.107 0.000 0.997 80 Y HN -0.134 nan 8.280 nan 0.000 0.522 81 R N 0.503 121.127 120.500 0.207 0.000 2.522 81 R HA 0.301 4.643 4.340 0.003 0.000 0.284 81 R C 1.098 177.465 176.300 0.111 0.000 1.032 81 R CA 1.035 57.211 56.100 0.126 0.000 1.049 81 R CB -0.149 30.192 30.300 0.068 0.000 0.956 81 R HN 0.556 nan 8.270 nan 0.000 0.422 82 G N 1.967 110.835 108.800 0.114 0.000 2.195 82 G HA2 -0.276 3.685 3.960 0.003 0.000 0.246 82 G HA3 -0.276 3.685 3.960 0.003 0.000 0.246 82 G C 0.151 175.149 174.900 0.163 0.000 0.984 82 G CA 0.013 45.189 45.100 0.127 0.000 0.633 82 G HN 0.948 nan 8.290 nan 0.000 0.525 83 A N 0.348 123.266 122.820 0.163 0.000 2.520 83 A HA 0.738 5.060 4.320 0.003 0.000 0.245 83 A C 1.522 179.183 177.584 0.128 0.000 1.072 83 A CA 1.165 53.310 52.037 0.180 0.000 0.761 83 A CB 0.654 19.727 19.000 0.121 0.000 1.004 83 A HN 1.764 nan 8.150 nan 0.000 0.499 84 A N 2.569 125.488 122.820 0.165 0.000 2.044 84 A HA 0.520 4.841 4.320 0.003 0.000 0.213 84 A C 1.134 178.671 177.584 -0.079 0.000 1.169 84 A CA 1.127 53.190 52.037 0.043 0.000 0.724 84 A CB -0.110 18.889 19.000 -0.002 0.000 0.840 84 A HN 1.648 nan 8.150 nan 0.000 0.463 85 G N -2.226 106.494 108.800 -0.132 0.000 2.672 85 G HA2 0.669 4.631 3.960 0.003 0.000 0.292 85 G HA3 0.669 4.631 3.960 0.003 0.000 0.292 85 G C -1.134 173.473 174.900 -0.489 0.000 1.375 85 G CA 0.047 44.826 45.100 -0.535 0.000 0.890 85 G HN 0.984 nan 8.290 nan 0.000 0.476 86 A N -0.171 122.365 122.820 -0.473 0.000 2.549 86 A HA 0.749 5.071 4.320 0.003 0.000 0.297 86 A C -1.796 175.579 177.584 -0.348 0.000 1.061 86 A CA -0.540 51.298 52.037 -0.332 0.000 0.690 86 A CB 1.783 20.661 19.000 -0.203 0.000 1.287 86 A HN 0.703 nan 8.150 nan 0.000 0.402 87 L N 1.506 122.543 121.223 -0.309 0.000 2.272 87 L HA 0.552 4.894 4.340 0.003 0.000 0.289 87 L C -0.537 176.214 176.870 -0.198 0.000 1.032 87 L CA -0.308 54.352 54.840 -0.300 0.000 0.810 87 L CB 1.273 43.070 42.059 -0.437 0.000 1.205 87 L HN 0.650 nan 8.230 nan 0.000 0.422 88 L N 5.602 126.748 121.223 -0.128 0.000 2.265 88 L HA 0.648 4.989 4.340 0.003 0.000 0.289 88 L C -0.735 176.117 176.870 -0.031 0.000 1.033 88 L CA -0.130 54.658 54.840 -0.086 0.000 0.814 88 L CB 1.392 43.457 42.059 0.010 0.000 1.203 88 L HN 0.302 nan 8.230 nan 0.000 0.423 89 V N 6.391 126.245 119.914 -0.099 0.000 2.513 89 V HA 0.543 4.665 4.120 0.003 0.000 0.299 89 V C -0.574 175.552 176.094 0.054 0.000 1.035 89 V CA -0.542 61.729 62.300 -0.048 0.000 0.889 89 V CB 1.311 33.068 31.823 -0.110 0.000 0.988 89 V HN 0.765 nan 8.190 nan 0.000 0.440 90 Y N 1.054 121.368 120.300 0.022 0.000 2.662 90 Y HA 0.833 5.385 4.550 0.002 0.000 0.335 90 Y C -0.884 175.062 175.900 0.076 0.000 1.066 90 Y CA -1.780 56.355 58.100 0.059 0.000 1.116 90 Y CB 1.420 39.949 38.460 0.116 0.000 1.308 90 Y HN 0.521 nan 8.280 nan 0.000 0.502 91 D N 1.538 122.002 120.400 0.106 0.000 2.349 91 D HA 0.194 4.836 4.640 0.003 0.000 0.232 91 D C 0.838 177.207 176.300 0.115 0.000 1.071 91 D CA -0.635 53.377 54.000 0.020 0.000 0.832 91 D CB 1.114 41.964 40.800 0.083 0.000 1.086 91 D HN 0.776 nan 8.370 nan 0.000 0.504 92 I N 1.570 122.132 120.570 -0.014 0.000 2.657 92 I HA -0.123 4.049 4.170 0.003 0.000 0.261 92 I C 1.480 177.658 176.117 0.102 0.000 1.212 92 I CA 1.508 62.877 61.300 0.116 0.000 1.453 92 I CB -0.499 37.541 38.000 0.066 0.000 1.092 92 I HN 0.351 nan 8.210 nan 0.000 0.452 93 T N -2.814 111.784 114.554 0.073 0.000 3.107 93 T HA 0.151 4.502 4.350 0.003 0.000 0.249 93 T C 0.822 175.567 174.700 0.074 0.000 1.096 93 T CA 0.220 62.355 62.100 0.059 0.000 1.012 93 T CB -0.200 68.692 68.868 0.040 0.000 0.977 93 T HN 0.298 nan 8.240 nan 0.000 0.527 94 S N 0.501 116.268 115.700 0.111 0.000 2.664 94 S HA 0.419 4.890 4.470 0.003 0.000 0.262 94 S C 0.792 175.478 174.600 0.143 0.000 1.229 94 S CA -0.915 57.354 58.200 0.115 0.000 1.151 94 S CB 1.060 64.333 63.200 0.121 0.000 1.054 94 S HN 0.432 nan 8.310 nan 0.000 0.483 95 R N 2.371 122.932 120.500 0.102 0.000 2.127 95 R HA -0.123 4.218 4.340 0.003 0.000 0.238 95 R C 1.834 178.213 176.300 0.131 0.000 1.134 95 R CA 1.960 58.126 56.100 0.109 0.000 0.975 95 R CB -0.141 30.195 30.300 0.061 0.000 0.865 95 R HN 0.672 nan 8.270 nan 0.000 0.447 96 E N 0.171 120.433 120.200 0.104 0.000 2.097 96 E HA -0.193 4.159 4.350 0.003 0.000 0.196 96 E C 1.702 178.372 176.600 0.117 0.000 1.000 96 E CA 2.427 58.882 56.400 0.091 0.000 0.804 96 E CB -0.329 29.421 29.700 0.083 0.000 0.740 96 E HN 0.503 nan 8.360 nan 0.000 0.454 97 T N -2.292 112.363 114.554 0.169 0.000 2.904 97 T HA -0.173 4.178 4.350 0.003 0.000 0.267 97 T C 1.957 176.775 174.700 0.198 0.000 1.059 97 T CA 1.176 63.407 62.100 0.218 0.000 1.137 97 T CB -0.715 68.302 68.868 0.249 0.000 0.879 97 T HN 0.337 nan 8.240 nan 0.000 0.467 98 Y N 2.645 122.931 120.300 -0.024 0.000 2.263 98 Y HA 0.116 4.668 4.550 0.002 0.000 0.292 98 Y C 1.994 177.699 175.900 -0.326 0.000 1.130 98 Y CA 1.014 58.906 58.100 -0.347 0.000 1.179 98 Y CB -0.495 37.692 38.460 -0.455 0.000 0.998 98 Y HN 0.122 nan 8.280 nan 0.000 0.532 99 N N 0.432 119.017 118.700 -0.192 0.000 2.459 99 N HA -0.056 4.685 4.740 0.003 0.000 0.181 99 N C 1.657 177.034 175.510 -0.223 0.000 1.046 99 N CA 1.038 53.928 53.050 -0.267 0.000 0.904 99 N CB -0.355 38.077 38.487 -0.092 0.000 0.964 99 N HN 0.492 nan 8.380 nan 0.000 0.444 100 A N 0.262 123.025 122.820 -0.094 0.000 2.167 100 A HA 0.108 4.429 4.320 0.003 0.000 0.214 100 A C 2.151 179.783 177.584 0.080 0.000 1.151 100 A CA 0.172 52.219 52.037 0.018 0.000 0.735 100 A CB -0.340 18.786 19.000 0.210 0.000 0.802 100 A HN 0.169 nan 8.150 nan 0.000 0.467 101 L N -0.904 120.276 121.223 -0.072 0.000 2.083 101 L HA -0.158 4.184 4.340 0.003 0.000 0.209 101 L C 2.727 179.691 176.870 0.155 0.000 1.083 101 L CA 1.676 56.541 54.840 0.042 0.000 0.752 101 L CB -0.862 41.002 42.059 -0.325 0.000 0.899 101 L HN 0.305 nan 8.230 nan 0.000 0.433 102 T N -0.304 114.282 114.554 0.052 0.000 2.684 102 T HA -0.165 4.187 4.350 0.003 0.000 0.267 102 T C 1.721 176.467 174.700 0.077 0.000 1.036 102 T CA 1.578 63.761 62.100 0.140 0.000 1.148 102 T CB -0.235 68.676 68.868 0.071 0.000 0.863 102 T HN 0.322 nan 8.240 nan 0.000 0.436 103 N N 0.096 118.790 118.700 -0.010 0.000 2.084 103 N HA -0.076 4.666 4.740 0.003 0.000 0.190 103 N C 1.607 177.087 175.510 -0.051 0.000 1.030 103 N CA 1.077 54.073 53.050 -0.091 0.000 0.849 103 N CB -0.510 37.838 38.487 -0.232 0.000 1.012 103 N HN 0.576 nan 8.380 nan 0.000 0.423 104 W N 1.148 122.479 121.300 0.052 0.000 2.321 104 W HA -0.121 4.540 4.660 0.002 0.000 0.306 104 W C 2.213 178.798 176.519 0.109 0.000 1.217 104 W CA 0.109 57.511 57.345 0.097 0.000 1.257 104 W CB -0.562 28.955 29.460 0.095 0.000 1.145 104 W HN 0.078 nan 8.180 nan 0.000 0.509 105 L N 0.193 121.609 121.223 0.322 0.000 2.056 105 L HA -0.161 4.181 4.340 0.003 0.000 0.207 105 L C 2.302 179.256 176.870 0.140 0.000 1.078 105 L CA 2.251 57.215 54.840 0.208 0.000 0.749 105 L CB -1.318 40.844 42.059 0.173 0.000 0.901 105 L HN -0.154 nan 8.230 nan 0.000 0.433 106 T N -0.423 114.191 114.554 0.099 0.000 2.684 106 T HA -0.192 4.160 4.350 0.003 0.000 0.267 106 T C 1.494 176.232 174.700 0.063 0.000 1.036 106 T CA 1.630 63.761 62.100 0.052 0.000 1.148 106 T CB -0.368 68.507 68.868 0.011 0.000 0.863 106 T HN 0.389 nan 8.240 nan 0.000 0.436 107 D N 1.167 121.617 120.400 0.083 0.000 2.087 107 D HA -0.063 4.579 4.640 0.003 0.000 0.192 107 D C 2.420 178.825 176.300 0.174 0.000 0.993 107 D CA 1.503 55.544 54.000 0.069 0.000 0.828 107 D CB -0.681 40.176 40.800 0.096 0.000 0.968 107 D HN 0.375 nan 8.370 nan 0.000 0.448 108 A N 0.962 124.000 122.820 0.364 0.000 1.917 108 A HA -0.224 4.098 4.320 0.003 0.000 0.219 108 A C 2.179 179.908 177.584 0.242 0.000 1.182 108 A CA 1.575 53.872 52.037 0.434 0.000 0.633 108 A CB -0.462 18.715 19.000 0.295 0.000 0.819 108 A HN 0.151 nan 8.150 nan 0.000 0.448 109 R N -1.708 118.879 120.500 0.146 0.000 2.115 109 R HA 0.069 4.411 4.340 0.003 0.000 0.226 109 R C 2.194 178.535 176.300 0.067 0.000 1.100 109 R CA 1.243 57.393 56.100 0.083 0.000 0.980 109 R CB -0.267 30.063 30.300 0.049 0.000 0.875 109 R HN 0.635 nan 8.270 nan 0.000 0.445 110 M N 0.184 119.822 119.600 0.064 0.000 2.334 110 M HA -0.015 4.466 4.480 0.003 0.000 0.266 110 M C 1.440 177.762 176.300 0.037 0.000 1.082 110 M CA 1.368 56.688 55.300 0.033 0.000 1.141 110 M CB 0.393 32.996 32.600 0.006 0.000 1.380 110 M HN 0.082 nan 8.290 nan 0.000 0.440 111 L N -1.208 120.054 121.223 0.065 0.000 2.515 111 L HA 0.222 4.564 4.340 0.003 0.000 0.223 111 L C 2.194 179.159 176.870 0.160 0.000 1.079 111 L CA 0.391 55.266 54.840 0.058 0.000 0.857 111 L CB -0.174 41.828 42.059 -0.095 0.000 1.050 111 L HN 0.204 nan 8.230 nan 0.000 0.476 112 A N -2.128 120.825 122.820 0.222 0.000 2.115 112 A HA 0.218 4.540 4.320 0.003 0.000 0.211 112 A C 1.745 179.400 177.584 0.119 0.000 1.169 112 A CA 0.973 53.137 52.037 0.211 0.000 0.787 112 A CB 0.338 19.471 19.000 0.221 0.000 0.858 112 A HN 0.290 nan 8.150 nan 0.000 0.474 113 S N -3.298 112.455 115.700 0.088 0.000 1.382 113 S HA -0.221 4.250 4.470 0.003 0.000 0.250 113 S C 0.800 175.422 174.600 0.037 0.000 0.680 113 S CA 1.468 59.701 58.200 0.056 0.000 0.978 113 S CB -1.373 61.857 63.200 0.050 0.000 0.958 113 S HN 0.844 nan 8.310 nan 0.000 0.493 114 Q N 0.175 119.996 119.800 0.035 0.000 2.258 114 Q HA -0.274 4.067 4.340 0.003 0.000 0.167 114 Q C 0.338 176.337 176.000 -0.001 0.000 0.586 114 Q CA 1.602 57.415 55.803 0.017 0.000 1.398 114 Q CB -2.043 26.705 28.738 0.018 0.000 1.415 114 Q HN 0.852 nan 8.270 nan 0.000 0.903 115 N N 0.389 119.086 118.700 -0.005 0.000 2.571 115 N HA 0.098 4.840 4.740 0.003 0.000 0.189 115 N C 0.624 176.111 175.510 -0.038 0.000 1.154 115 N CA 0.227 53.265 53.050 -0.020 0.000 0.907 115 N CB 0.038 38.517 38.487 -0.015 0.000 0.977 115 N HN 0.347 nan 8.380 nan 0.000 0.449 116 I N 1.665 122.217 120.570 -0.029 0.000 2.845 116 I HA -0.115 4.056 4.170 0.003 0.000 0.296 116 I C -0.282 175.781 176.117 -0.089 0.000 1.216 116 I CA 0.061 61.328 61.300 -0.055 0.000 1.438 116 I CB 0.583 38.567 38.000 -0.026 0.000 1.342 116 I HN -0.246 nan 8.210 nan 0.000 0.577 117 V N 9.101 128.929 119.914 -0.143 0.000 2.406 117 V HA 0.292 4.414 4.120 0.003 0.000 0.272 117 V C 0.287 176.264 176.094 -0.196 0.000 1.043 117 V CA -0.213 61.991 62.300 -0.159 0.000 0.915 117 V CB 1.033 32.745 31.823 -0.186 0.000 0.988 117 V HN 0.449 nan 8.190 nan 0.000 0.466 118 I N 6.033 126.518 120.570 -0.141 0.000 2.406 118 I HA 0.446 4.617 4.170 0.003 0.000 0.290 118 I C -0.637 175.412 176.117 -0.113 0.000 0.999 118 I CA -0.568 60.649 61.300 -0.138 0.000 1.124 118 I CB 1.847 39.804 38.000 -0.071 0.000 1.289 118 I HN 0.323 nan 8.210 nan 0.000 0.441 119 I N 6.676 127.156 120.570 -0.149 0.000 2.321 119 I HA 0.257 4.428 4.170 0.003 0.000 0.291 119 I C -0.216 175.884 176.117 -0.028 0.000 0.998 119 I CA -0.717 60.525 61.300 -0.097 0.000 1.227 119 I CB 1.429 39.324 38.000 -0.174 0.000 1.368 119 I HN 0.365 nan 8.210 nan 0.000 0.466 120 L N 7.592 128.877 121.223 0.103 0.000 2.290 120 L HA 0.347 4.688 4.340 0.003 0.000 0.284 120 L C -0.569 176.485 176.870 0.307 0.000 1.078 120 L CA 0.328 55.312 54.840 0.240 0.000 0.815 120 L CB 0.636 42.899 42.059 0.341 0.000 1.162 120 L HN 0.638 nan 8.230 nan 0.000 0.435 121 C N 4.491 123.911 119.300 0.199 0.000 2.293 121 C HA 0.645 5.106 4.460 0.003 0.000 0.323 121 C C 0.791 175.742 174.990 -0.064 0.000 1.240 121 C CA -0.964 58.090 59.018 0.060 0.000 1.497 121 C CB 0.300 27.988 27.740 -0.086 0.000 2.171 121 C HN 0.992 nan 8.230 nan 0.000 0.465 122 G N 3.208 111.964 108.800 -0.074 0.000 2.546 122 G HA2 0.337 4.298 3.960 0.003 0.000 0.320 122 G HA3 0.337 4.298 3.960 0.003 0.000 0.320 122 G C -0.283 174.394 174.900 -0.372 0.000 0.984 122 G CA 0.042 44.721 45.100 -0.701 0.000 1.183 122 G HN 0.733 nan 8.290 nan 0.000 0.443 123 N N 1.265 119.739 118.700 -0.378 0.000 2.413 123 N HA 0.282 5.024 4.740 0.003 0.000 0.266 123 N C 0.728 176.165 175.510 -0.122 0.000 1.238 123 N CA -0.485 52.458 53.050 -0.178 0.000 0.972 123 N CB 0.453 38.869 38.487 -0.118 0.000 1.210 123 N HN 0.489 nan 8.380 nan 0.000 0.547 124 K N -0.859 119.499 120.400 -0.070 0.000 3.192 124 K HA -0.231 4.091 4.320 0.003 0.000 0.278 124 K C 0.434 177.002 176.600 -0.053 0.000 1.164 124 K CA 0.550 56.806 56.287 -0.051 0.000 0.816 124 K CB -1.186 31.299 32.500 -0.025 0.000 1.256 124 K HN 0.618 nan 8.250 nan 0.000 0.497 125 K N 1.988 122.351 120.400 -0.063 0.000 2.211 125 K HA -0.189 4.133 4.320 0.003 0.000 0.204 125 K C 1.532 178.099 176.600 -0.055 0.000 1.047 125 K CA 2.113 58.368 56.287 -0.053 0.000 0.935 125 K CB 0.031 32.491 32.500 -0.068 0.000 0.728 125 K HN 0.452 nan 8.250 nan 0.000 0.452 126 D N 0.432 120.790 120.400 -0.069 0.000 2.310 126 D HA -0.177 4.464 4.640 0.003 0.000 0.212 126 D C 1.148 177.413 176.300 -0.059 0.000 0.965 126 D CA 0.649 54.604 54.000 -0.075 0.000 0.879 126 D CB -0.066 40.670 40.800 -0.107 0.000 0.921 126 D HN 0.304 nan 8.370 nan 0.000 0.510 127 L N 1.099 122.295 121.223 -0.046 0.000 2.928 127 L HA 0.130 4.472 4.340 0.003 0.000 0.236 127 L C 1.306 178.167 176.870 -0.016 0.000 1.290 127 L CA -0.281 54.542 54.840 -0.029 0.000 1.099 127 L CB 0.019 42.066 42.059 -0.020 0.000 1.437 127 L HN -0.150 nan 8.230 nan 0.000 0.493 128 D N 1.463 121.851 120.400 -0.019 0.000 2.190 128 D HA -0.241 4.401 4.640 0.003 0.000 0.200 128 D C 2.176 178.474 176.300 -0.003 0.000 0.992 128 D CA 1.459 55.453 54.000 -0.009 0.000 0.854 128 D CB 0.453 41.242 40.800 -0.018 0.000 0.936 128 D HN 0.385 nan 8.370 nan 0.000 0.462 129 A N -0.194 122.622 122.820 -0.007 0.000 2.070 129 A HA -0.122 4.199 4.320 0.003 0.000 0.220 129 A C 1.527 179.113 177.584 0.003 0.000 1.159 129 A CA 1.527 53.562 52.037 -0.003 0.000 0.656 129 A CB -0.143 18.853 19.000 -0.006 0.000 0.800 129 A HN 0.179 nan 8.150 nan 0.000 0.453 130 D N -1.218 119.186 120.400 0.006 0.000 2.388 130 D HA 0.103 4.744 4.640 0.003 0.000 0.221 130 D C 0.633 176.944 176.300 0.018 0.000 1.133 130 D CA -0.154 53.853 54.000 0.012 0.000 0.831 130 D CB -0.125 40.683 40.800 0.013 0.000 0.962 130 D HN 0.386 nan 8.370 nan 0.000 0.502 131 R N 1.185 121.696 120.500 0.018 0.000 2.502 131 R HA -0.007 4.334 4.340 0.003 0.000 0.292 131 R C 0.435 176.748 176.300 0.022 0.000 0.998 131 R CA 0.748 56.864 56.100 0.027 0.000 1.056 131 R CB 0.384 30.702 30.300 0.030 0.000 0.939 131 R HN 0.087 nan 8.270 nan 0.000 0.411 132 E N 2.569 122.783 120.200 0.023 0.000 2.514 132 E HA 0.097 4.448 4.350 0.003 0.000 0.215 132 E C -0.614 175.960 176.600 -0.043 0.000 0.946 132 E CA -0.006 56.397 56.400 0.004 0.000 1.038 132 E CB 1.247 30.959 29.700 0.020 0.000 1.069 132 E HN 0.301 nan 8.360 nan 0.000 0.503 133 V N 2.251 122.133 119.914 -0.054 0.000 2.483 133 V HA 0.177 4.299 4.120 0.003 0.000 0.297 133 V C 0.260 176.306 176.094 -0.080 0.000 1.027 133 V CA -0.991 61.189 62.300 -0.199 0.000 0.855 133 V CB 1.532 33.136 31.823 -0.365 0.000 0.995 133 V HN 0.162 nan 8.190 nan 0.000 0.424 134 T N 1.036 115.537 114.554 -0.089 0.000 2.899 134 T HA 0.268 4.620 4.350 0.003 0.000 0.295 134 T C 0.939 175.707 174.700 0.113 0.000 1.033 134 T CA -0.128 61.994 62.100 0.037 0.000 1.084 134 T CB 0.716 69.605 68.868 0.034 0.000 0.979 134 T HN 0.444 nan 8.240 nan 0.000 0.532 135 F N 1.993 122.005 119.950 0.103 0.000 2.120 135 F HA -0.079 4.449 4.527 0.002 0.000 0.300 135 F C 1.860 177.779 175.800 0.198 0.000 1.095 135 F CA 1.475 59.613 58.000 0.230 0.000 1.249 135 F CB -0.518 38.585 39.000 0.172 0.000 0.995 135 F HN 0.565 nan 8.300 nan 0.000 0.480 136 L N 0.242 121.503 121.223 0.065 0.000 2.056 136 L HA -0.196 4.145 4.340 0.003 0.000 0.207 136 L C 2.608 179.409 176.870 -0.115 0.000 1.078 136 L CA 1.919 56.726 54.840 -0.055 0.000 0.749 136 L CB -0.994 41.104 42.059 0.064 0.000 0.901 136 L HN 0.350 nan 8.230 nan 0.000 0.433 137 E N 0.673 120.817 120.200 -0.093 0.000 2.107 137 E HA -0.163 4.189 4.350 0.003 0.000 0.191 137 E C 2.145 178.676 176.600 -0.114 0.000 0.982 137 E CA 1.037 57.385 56.400 -0.087 0.000 0.809 137 E CB -0.164 29.484 29.700 -0.087 0.000 0.756 137 E HN 0.359 nan 8.360 nan 0.000 0.459 138 A N 1.346 124.007 122.820 -0.265 0.000 1.969 138 A HA -0.076 4.246 4.320 0.003 0.000 0.218 138 A C 2.372 179.614 177.584 -0.571 0.000 1.169 138 A CA 1.359 53.166 52.037 -0.383 0.000 0.635 138 A CB -0.504 18.142 19.000 -0.589 0.000 0.810 138 A HN 0.270 nan 8.150 nan 0.000 0.445 139 S N -0.654 114.728 115.700 -0.531 0.000 2.370 139 S HA -0.201 4.270 4.470 0.003 0.000 0.226 139 S C 2.084 176.583 174.600 -0.169 0.000 1.033 139 S CA 1.576 59.575 58.200 -0.334 0.000 1.011 139 S CB -0.321 62.667 63.200 -0.353 0.000 0.852 139 S HN 0.700 nan 8.310 nan 0.000 0.457 140 R N 0.102 120.534 120.500 -0.113 0.000 2.073 140 R HA -0.102 4.240 4.340 0.003 0.000 0.234 140 R C 2.129 178.411 176.300 -0.029 0.000 1.134 140 R CA 1.545 57.616 56.100 -0.048 0.000 0.952 140 R CB -0.501 29.791 30.300 -0.014 0.000 0.850 140 R HN 0.419 nan 8.270 nan 0.000 0.433 141 F N 1.200 121.069 119.950 -0.136 0.000 2.126 141 F HA -0.175 4.354 4.527 0.003 0.000 0.299 141 F C 2.068 177.776 175.800 -0.153 0.000 1.096 141 F CA 1.672 59.587 58.000 -0.142 0.000 1.255 141 F CB -0.512 38.392 39.000 -0.160 0.000 0.997 141 F HN 0.157 nan 8.300 nan 0.000 0.479 142 A N -0.067 122.648 122.820 -0.174 0.000 1.877 142 A HA -0.274 4.048 4.320 0.003 0.000 0.216 142 A C 2.262 179.725 177.584 -0.201 0.000 1.186 142 A CA 1.808 53.718 52.037 -0.211 0.000 0.620 142 A CB -1.154 17.799 19.000 -0.078 0.000 0.822 142 A HN 0.619 nan 8.150 nan 0.000 0.443 143 Q N -0.347 119.371 119.800 -0.137 0.000 2.050 143 Q HA -0.236 4.106 4.340 0.003 0.000 0.202 143 Q C 1.850 177.765 176.000 -0.142 0.000 0.980 143 Q CA 1.912 57.654 55.803 -0.102 0.000 0.840 143 Q CB -0.195 28.506 28.738 -0.062 0.000 0.898 143 Q HN 0.770 nan 8.270 nan 0.000 0.424 144 E N -0.105 119.985 120.200 -0.183 0.000 2.265 144 E HA -0.121 4.231 4.350 0.003 0.000 0.196 144 E C 0.967 177.418 176.600 -0.248 0.000 0.996 144 E CA 0.744 57.030 56.400 -0.190 0.000 0.832 144 E CB 0.102 29.692 29.700 -0.182 0.000 0.756 144 E HN 0.388 nan 8.360 nan 0.000 0.491 145 N N 0.570 119.055 118.700 -0.359 0.000 2.214 145 N HA 0.016 4.758 4.740 0.003 0.000 0.214 145 N C -0.797 174.582 175.510 -0.219 0.000 1.132 145 N CA 0.164 53.002 53.050 -0.354 0.000 0.856 145 N CB 0.772 38.883 38.487 -0.626 0.000 1.020 145 N HN 0.101 nan 8.380 nan 0.000 0.509 146 E N 0.707 120.809 120.200 -0.164 0.000 2.320 146 E HA -0.182 4.170 4.350 0.003 0.000 0.234 146 E C -0.923 175.625 176.600 -0.086 0.000 1.183 146 E CA 0.417 56.755 56.400 -0.103 0.000 0.713 146 E CB -1.367 28.284 29.700 -0.082 0.000 1.226 146 E HN 0.394 nan 8.360 nan 0.000 0.382 147 L N 0.267 121.437 121.223 -0.087 0.000 2.346 147 L HA 0.525 4.866 4.340 0.003 0.000 0.274 147 L C 0.439 177.320 176.870 0.018 0.000 1.007 147 L CA -0.863 53.954 54.840 -0.038 0.000 0.818 147 L CB 1.438 43.480 42.059 -0.028 0.000 1.284 147 L HN 0.117 nan 8.230 nan 0.000 0.424 148 M N 3.028 122.646 119.600 0.030 0.000 2.211 148 M HA 0.289 4.771 4.480 0.003 0.000 0.356 148 M C -1.400 174.999 176.300 0.165 0.000 1.216 148 M CA -0.149 55.194 55.300 0.072 0.000 1.134 148 M CB 0.901 33.514 32.600 0.021 0.000 1.564 148 M HN 0.460 nan 8.290 nan 0.000 0.463 149 F N 6.566 126.529 119.950 0.021 0.000 2.493 149 F HA 0.642 5.170 4.527 0.002 0.000 0.329 149 F C -2.007 173.849 175.800 0.093 0.000 1.126 149 F CA -1.068 56.969 58.000 0.061 0.000 0.937 149 F CB 0.927 39.964 39.000 0.061 0.000 1.146 149 F HN 0.483 nan 8.300 nan 0.000 0.442 150 L N 5.151 126.176 121.223 -0.329 0.000 2.381 150 L HA 0.482 4.824 4.340 0.003 0.000 0.268 150 L C -0.617 175.919 176.870 -0.556 0.000 0.997 150 L CA -0.882 53.676 54.840 -0.471 0.000 0.818 150 L CB 2.336 44.277 42.059 -0.197 0.000 1.310 150 L HN 0.538 nan 8.230 nan 0.000 0.416 151 E N 1.386 121.299 120.200 -0.478 0.000 2.249 151 E HA 0.417 4.769 4.350 0.003 0.000 0.280 151 E C -0.650 175.855 176.600 -0.158 0.000 1.016 151 E CA -0.344 55.918 56.400 -0.229 0.000 0.830 151 E CB 1.773 31.402 29.700 -0.118 0.000 1.081 151 E HN 0.626 nan 8.360 nan 0.000 0.395 152 T N -0.817 113.664 114.554 -0.122 0.000 2.930 152 T HA 0.532 4.884 4.350 0.003 0.000 0.290 152 T C -0.355 174.302 174.700 -0.072 0.000 1.052 152 T CA -0.945 61.102 62.100 -0.088 0.000 1.017 152 T CB 1.813 70.635 68.868 -0.076 0.000 1.137 152 T HN 0.220 nan 8.240 nan 0.000 0.511 153 S N -0.274 115.395 115.700 -0.051 0.000 2.707 153 S HA 0.583 5.054 4.470 0.003 0.000 0.303 153 S C 1.108 175.700 174.600 -0.013 0.000 1.132 153 S CA -0.249 57.920 58.200 -0.052 0.000 1.046 153 S CB 0.677 63.827 63.200 -0.084 0.000 1.004 153 S HN 1.106 nan 8.310 nan 0.000 0.483 154 A N 4.533 127.373 122.820 0.035 0.000 2.067 154 A HA 0.044 4.366 4.320 0.003 0.000 0.219 154 A C 1.790 179.439 177.584 0.109 0.000 1.158 154 A CA 1.248 53.374 52.037 0.149 0.000 0.661 154 A CB -0.503 18.655 19.000 0.264 0.000 0.801 154 A HN 0.869 nan 8.150 nan 0.000 0.452 155 L N 0.018 121.095 121.223 -0.243 0.000 2.023 155 L HA -0.072 4.269 4.340 0.003 0.000 0.205 155 L C 2.645 179.340 176.870 -0.291 0.000 1.073 155 L CA 2.742 57.163 54.840 -0.699 0.000 0.745 155 L CB -0.545 41.009 42.059 -0.841 0.000 0.900 155 L HN 0.476 nan 8.230 nan 0.000 0.435 156 T N -4.364 110.090 114.554 -0.167 0.000 3.051 156 T HA 0.305 4.656 4.350 0.003 0.000 0.255 156 T C 1.511 176.194 174.700 -0.030 0.000 1.085 156 T CA 0.433 62.479 62.100 -0.090 0.000 1.109 156 T CB 0.100 68.918 68.868 -0.082 0.000 0.921 156 T HN 0.631 nan 8.240 nan 0.000 0.488 157 G N 1.317 110.115 108.800 -0.003 0.000 2.175 157 G HA2 -0.261 3.701 3.960 0.003 0.000 0.244 157 G HA3 -0.261 3.701 3.960 0.003 0.000 0.244 157 G C -0.141 174.773 174.900 0.023 0.000 0.982 157 G CA 0.133 45.256 45.100 0.038 0.000 0.641 157 G HN 0.824 nan 8.290 nan 0.000 0.527 158 E N 0.991 121.184 120.200 -0.012 0.000 2.585 158 E HA 0.209 4.561 4.350 0.003 0.000 0.252 158 E C 1.063 177.649 176.600 -0.023 0.000 0.981 158 E CA 0.427 56.812 56.400 -0.026 0.000 0.943 158 E CB -0.032 29.637 29.700 -0.052 0.000 0.923 158 E HN 0.294 nan 8.360 nan 0.000 0.486 159 N N 2.203 120.893 118.700 -0.017 0.000 2.732 159 N HA -0.222 4.520 4.740 0.003 0.000 0.250 159 N C 0.657 176.167 175.510 0.001 0.000 1.097 159 N CA 0.945 53.981 53.050 -0.024 0.000 0.812 159 N CB -1.347 37.097 38.487 -0.070 0.000 1.148 159 N HN 0.291 nan 8.380 nan 0.000 0.572 160 V N 0.503 120.450 119.914 0.055 0.000 2.255 160 V HA -0.180 3.942 4.120 0.003 0.000 0.243 160 V C 2.366 178.588 176.094 0.212 0.000 1.038 160 V CA 2.291 64.665 62.300 0.123 0.000 1.008 160 V CB -0.369 31.561 31.823 0.178 0.000 0.645 160 V HN 0.426 nan 8.190 nan 0.000 0.449 161 E N 0.283 120.634 120.200 0.253 0.000 2.085 161 E HA -0.325 4.026 4.350 0.003 0.000 0.194 161 E C 2.116 178.825 176.600 0.182 0.000 0.994 161 E CA 1.795 58.391 56.400 0.327 0.000 0.801 161 E CB -0.143 29.728 29.700 0.286 0.000 0.743 161 E HN 0.561 nan 8.360 nan 0.000 0.453 162 E N 0.298 120.557 120.200 0.099 0.000 2.118 162 E HA -0.190 4.161 4.350 0.003 0.000 0.195 162 E C 1.727 178.324 176.600 -0.005 0.000 0.992 162 E CA 1.548 57.973 56.400 0.042 0.000 0.804 162 E CB -0.428 29.278 29.700 0.010 0.000 0.741 162 E HN 0.397 nan 8.360 nan 0.000 0.458 163 A N -0.592 122.191 122.820 -0.062 0.000 1.902 163 A HA -0.120 4.201 4.320 0.003 0.000 0.217 163 A C 2.093 179.531 177.584 -0.243 0.000 1.181 163 A CA 1.419 53.342 52.037 -0.190 0.000 0.623 163 A CB -0.884 17.935 19.000 -0.301 0.000 0.818 163 A HN 0.340 nan 8.150 nan 0.000 0.443 164 F N -0.391 119.427 119.950 -0.220 0.000 2.186 164 F HA -0.099 4.429 4.527 0.002 0.000 0.299 164 F C 2.409 178.208 175.800 -0.001 0.000 1.090 164 F CA 1.389 59.259 58.000 -0.217 0.000 1.307 164 F CB -0.393 38.042 39.000 -0.942 0.000 1.019 164 F HN 0.025 nan 8.300 nan 0.000 0.489 165 V N -0.542 119.469 119.914 0.161 0.000 2.379 165 V HA -0.223 3.898 4.120 0.003 0.000 0.245 165 V C 2.380 178.538 176.094 0.108 0.000 1.044 165 V CA 1.465 63.858 62.300 0.155 0.000 1.036 165 V CB -0.523 31.376 31.823 0.126 0.000 0.664 165 V HN 0.295 nan 8.190 nan 0.000 0.453 166 Q N -1.009 118.819 119.800 0.048 0.000 2.084 166 Q HA -0.242 4.099 4.340 0.003 0.000 0.202 166 Q C 2.464 178.467 176.000 0.006 0.000 0.978 166 Q CA 2.028 57.839 55.803 0.013 0.000 0.844 166 Q CB -0.935 27.788 28.738 -0.025 0.000 0.898 166 Q HN 0.718 nan 8.270 nan 0.000 0.426 167 C N 0.429 119.721 119.300 -0.013 0.000 2.413 167 C HA -0.157 4.304 4.460 0.003 0.000 0.277 167 C C 2.880 177.929 174.990 0.099 0.000 1.228 167 C CA 1.222 60.196 59.018 -0.074 0.000 1.731 167 C CB -1.108 26.444 27.740 -0.313 0.000 2.042 167 C HN 0.601 nan 8.230 nan 0.000 0.468 168 A N 0.350 123.393 122.820 0.371 0.000 1.908 168 A HA -0.217 4.104 4.320 0.003 0.000 0.218 168 A C 2.301 180.000 177.584 0.192 0.000 1.181 168 A CA 1.847 54.138 52.037 0.423 0.000 0.627 168 A CB -0.715 18.527 19.000 0.404 0.000 0.818 168 A HN 0.761 nan 8.150 nan 0.000 0.445 169 R N -0.406 120.157 120.500 0.104 0.000 2.091 169 R HA -0.138 4.203 4.340 0.003 0.000 0.238 169 R C 2.205 178.505 176.300 0.000 0.000 1.136 169 R CA 1.774 57.897 56.100 0.037 0.000 0.959 169 R CB -0.297 30.017 30.300 0.024 0.000 0.856 169 R HN 0.532 nan 8.270 nan 0.000 0.437 170 K N 0.256 120.647 120.400 -0.014 0.000 2.148 170 K HA -0.061 4.261 4.320 0.003 0.000 0.204 170 K C 2.073 178.624 176.600 -0.081 0.000 1.050 170 K CA 1.019 57.278 56.287 -0.047 0.000 0.942 170 K CB -0.054 32.410 32.500 -0.060 0.000 0.724 170 K HN 0.148 nan 8.250 nan 0.000 0.446 171 I N 1.170 121.669 120.570 -0.119 0.000 2.202 171 I HA -0.283 3.889 4.170 0.003 0.000 0.242 171 I C 2.120 178.126 176.117 -0.185 0.000 1.091 171 I CA 1.186 62.340 61.300 -0.242 0.000 1.368 171 I CB -0.222 37.449 38.000 -0.549 0.000 1.058 171 I HN 0.091 nan 8.210 nan 0.000 0.410 172 L N 0.507 121.668 121.223 -0.104 0.000 2.083 172 L HA -0.225 4.116 4.340 0.003 0.000 0.209 172 L C 2.181 179.018 176.870 -0.056 0.000 1.083 172 L CA 1.161 55.943 54.840 -0.096 0.000 0.752 172 L CB -0.713 41.270 42.059 -0.127 0.000 0.899 172 L HN 0.340 nan 8.230 nan 0.000 0.433 173 N N 0.130 118.804 118.700 -0.044 0.000 2.244 173 N HA -0.130 4.612 4.740 0.003 0.000 0.183 173 N C 1.711 177.209 175.510 -0.020 0.000 1.016 173 N CA 1.019 54.055 53.050 -0.024 0.000 0.866 173 N CB -0.055 38.419 38.487 -0.021 0.000 0.980 173 N HN 0.349 nan 8.380 nan 0.000 0.430 174 K N 0.527 120.904 120.400 -0.038 0.000 2.103 174 K HA 0.066 4.388 4.320 0.003 0.000 0.204 174 K C 1.984 178.580 176.600 -0.007 0.000 1.052 174 K CA 0.632 56.901 56.287 -0.030 0.000 0.945 174 K CB -0.059 32.409 32.500 -0.054 0.000 0.722 174 K HN 0.149 nan 8.250 nan 0.000 0.443 175 I N 1.144 121.713 120.570 -0.001 0.000 2.208 175 I HA -0.283 3.889 4.170 0.003 0.000 0.245 175 I C 2.574 178.730 176.117 0.065 0.000 1.097 175 I CA 1.377 62.709 61.300 0.054 0.000 1.363 175 I CB -0.158 37.907 38.000 0.107 0.000 1.051 175 I HN 0.263 nan 8.210 nan 0.000 0.413 176 E N 0.370 120.598 120.200 0.048 0.000 2.033 176 E HA -0.100 4.252 4.350 0.003 0.000 0.189 176 E C 0.766 177.389 176.600 0.037 0.000 0.979 176 E CA 1.195 57.626 56.400 0.052 0.000 0.802 176 E CB 0.352 30.078 29.700 0.044 0.000 0.763 176 E HN 0.529 nan 8.360 nan 0.000 0.449 177 S N 0.000 115.714 115.700 0.023 0.000 2.498 177 S HA 0.000 4.472 4.470 0.003 0.000 0.327 177 S CA 0.000 58.210 58.200 0.016 0.000 1.107 177 S CB 0.000 63.210 63.200 0.016 0.000 0.593 177 S HN 0.000 nan 8.310 nan 0.000 0.517