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 2glu_1_A DATA FIRST_RESID -3 DATA SEQUENCE HHHSLGLXIK TAECRAEHRV LDIGAGAGHT ALAFSPYVQE CIGVDATKEX DATA SEQUENCE VEVASSFAQE KGVENVRFQQ GTAESLPFPD DSFDIITCRY AAHHFSDVRK DATA SEQUENCE AVREVARVLK QDGRFLLVDH YAPEDPVLDE FVNHLNRLRD PSHVRESSLS DATA SEQUENCE EWQAXFSANQ LAYQDIQKWN LPIQYDSWIK RGGTPADREK QIITHLNHAS DATA SEQUENCE DEARDTFCIT LNQNGQPISF CLKAILIQGI KREG 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 -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.430 175.328 0.169 0.000 0.993 -3 H CA 0.000 56.098 56.048 0.084 0.000 1.023 -3 H CB 0.000 29.852 29.762 0.149 0.000 1.292 -2 H N -0.714 118.476 119.070 0.201 0.000 2.543 -2 H HA -0.091 4.465 4.556 -0.000 0.000 0.286 -2 H C 2.189 177.577 175.328 0.100 0.000 1.037 -2 H CA 1.109 57.234 56.048 0.127 0.000 1.250 -2 H CB 0.841 30.651 29.762 0.080 0.000 1.373 -2 H HN 0.415 nan 8.280 nan 0.000 0.580 -1 H N 0.552 119.700 119.070 0.130 0.000 2.306 -1 H HA -0.097 4.459 4.556 -0.000 0.000 0.307 -1 H C 2.340 177.607 175.328 -0.102 0.000 1.061 -1 H CA 1.463 57.478 56.048 -0.054 0.000 1.359 -1 H CB 0.199 29.847 29.762 -0.189 0.000 1.407 -1 H HN 0.372 nan 8.280 nan 0.000 0.517 0 S N 1.036 116.740 115.700 0.006 0.000 2.372 0 S HA -0.204 4.266 4.470 0.000 0.000 0.227 0 S C 2.342 176.921 174.600 -0.035 0.000 1.044 0 S CA 1.610 59.823 58.200 0.021 0.000 1.050 0 S CB -1.002 62.394 63.200 0.326 0.000 0.901 0 S HN 0.317 nan 8.310 nan 0.000 0.447 1 L N 2.377 123.642 121.223 0.070 0.000 2.056 1 L HA 0.151 4.491 4.340 0.000 0.000 0.207 1 L C 2.718 179.565 176.870 -0.038 0.000 1.078 1 L CA 1.829 56.717 54.840 0.079 0.000 0.749 1 L CB -1.262 40.903 42.059 0.177 0.000 0.901 1 L HN 0.467 nan 8.230 nan 0.000 0.433 2 G N -0.771 107.977 108.800 -0.086 0.000 2.418 2 G HA2 -0.156 3.804 3.960 0.000 0.000 0.217 2 G HA3 -0.156 3.804 3.960 0.000 0.000 0.217 2 G C 1.069 175.850 174.900 -0.199 0.000 1.158 2 G CA 0.292 45.306 45.100 -0.144 0.000 0.771 2 G HN 0.233 nan 8.290 nan 0.000 0.545 6 K N 0.908 121.194 120.400 -0.190 0.000 2.032 6 K HA -0.154 4.166 4.320 0.000 0.000 0.209 6 K C 1.461 178.005 176.600 -0.093 0.000 1.048 6 K CA 2.375 58.574 56.287 -0.146 0.000 0.927 6 K CB -0.081 32.338 32.500 -0.135 0.000 0.712 6 K HN 0.348 nan 8.250 nan 0.000 0.441 7 T N 0.310 114.824 114.554 -0.068 0.000 3.023 7 T HA 0.033 4.383 4.350 0.000 0.000 0.266 7 T C 1.660 176.370 174.700 0.017 0.000 1.093 7 T CA 0.826 62.909 62.100 -0.029 0.000 1.129 7 T CB 0.038 68.887 68.868 -0.031 0.000 0.899 7 T HN 0.351 nan 8.240 nan 0.000 0.491 8 A N 1.162 124.016 122.820 0.057 0.000 2.014 8 A HA 0.034 4.354 4.320 0.000 0.000 0.218 8 A C 0.716 178.379 177.584 0.131 0.000 1.163 8 A CA 0.415 52.544 52.037 0.153 0.000 0.652 8 A CB -0.065 19.165 19.000 0.383 0.000 0.808 8 A HN 0.395 nan 8.150 nan 0.000 0.449 9 E N -0.777 119.463 120.200 0.067 0.000 2.393 9 E HA -0.175 4.175 4.350 0.000 0.000 0.169 9 E C -0.298 176.392 176.600 0.150 0.000 1.591 9 E CA 0.628 57.066 56.400 0.062 0.000 0.661 9 E CB -2.448 27.290 29.700 0.063 0.000 1.097 9 E HN 0.582 nan 8.360 nan 0.000 0.356 10 C N 0.825 120.197 119.300 0.121 0.000 2.649 10 C HA 0.442 4.902 4.460 0.000 0.000 0.377 10 C C 1.320 176.301 174.990 -0.016 0.000 1.321 10 C CA -0.229 58.912 59.018 0.205 0.000 2.368 10 C CB 0.277 28.135 27.740 0.197 0.000 2.597 10 C HN 0.385 nan 8.230 nan 0.000 0.678 11 R N 0.334 120.648 120.500 -0.310 0.000 2.651 11 R HA 0.451 4.791 4.340 0.000 0.000 0.278 11 R C 0.629 176.757 176.300 -0.286 0.000 1.010 11 R CA -0.275 55.553 56.100 -0.453 0.000 0.896 11 R CB 1.407 31.218 30.300 -0.815 0.000 1.211 11 R HN 0.775 nan 8.270 nan 0.000 0.456 12 A N 2.042 124.781 122.820 -0.135 0.000 1.915 12 A HA -0.257 4.063 4.320 0.000 0.000 0.220 12 A C 1.548 179.101 177.584 -0.052 0.000 1.198 12 A CA 2.242 54.247 52.037 -0.053 0.000 0.647 12 A CB -0.404 18.574 19.000 -0.037 0.000 0.825 12 A HN 0.818 nan 8.150 nan 0.000 0.456 13 E N 0.490 120.629 120.200 -0.100 0.000 2.489 13 E HA -0.028 4.322 4.350 0.000 0.000 0.193 13 E C -0.105 176.530 176.600 0.059 0.000 1.057 13 E CA -0.128 56.254 56.400 -0.030 0.000 0.866 13 E CB -0.767 28.918 29.700 -0.025 0.000 0.916 13 E HN 0.810 nan 8.360 nan 0.000 0.500 14 H N 1.079 120.172 119.070 0.037 0.000 2.615 14 H HA 0.316 4.872 4.556 -0.000 0.000 0.363 14 H C 0.146 175.497 175.328 0.038 0.000 1.148 14 H CA -0.544 55.528 56.048 0.040 0.000 1.401 14 H CB 0.874 30.678 29.762 0.071 0.000 1.461 14 H HN -0.131 nan 8.280 nan 0.000 0.588 15 R N 2.105 122.702 120.500 0.162 0.000 2.445 15 R HA 0.383 4.723 4.340 0.000 0.000 0.308 15 R C -1.229 175.209 176.300 0.230 0.000 0.961 15 R CA -0.800 55.378 56.100 0.129 0.000 0.862 15 R CB 1.998 32.288 30.300 -0.016 0.000 1.144 15 R HN 0.266 nan 8.270 nan 0.000 0.447 16 V N 4.014 124.014 119.914 0.143 0.000 2.555 16 V HA 0.392 4.512 4.120 0.000 0.000 0.302 16 V C -0.694 175.185 176.094 -0.358 0.000 1.038 16 V CA -0.993 61.249 62.300 -0.096 0.000 0.887 16 V CB 1.974 33.651 31.823 -0.243 0.000 0.991 16 V HN 0.505 nan 8.190 nan 0.000 0.434 17 L N 3.672 124.476 121.223 -0.698 0.000 2.319 17 L HA 0.682 5.022 4.340 0.000 0.000 0.281 17 L C -0.805 175.797 176.870 -0.447 0.000 1.005 17 L CA -0.051 54.255 54.840 -0.889 0.000 0.828 17 L CB 1.464 42.541 42.059 -1.637 0.000 1.227 17 L HN 0.710 nan 8.230 nan 0.000 0.415 18 D N 5.258 125.505 120.400 -0.255 0.000 2.373 18 D HA 0.375 5.015 4.640 0.000 0.000 0.227 18 D C -0.609 175.710 176.300 0.031 0.000 1.091 18 D CA 0.009 53.966 54.000 -0.071 0.000 0.840 18 D CB 0.616 41.424 40.800 0.014 0.000 1.060 18 D HN 0.511 nan 8.370 nan 0.000 0.502 19 I N 2.734 123.357 120.570 0.089 0.000 2.353 19 I HA 0.397 4.567 4.170 0.000 0.000 0.293 19 I C 1.260 177.537 176.117 0.267 0.000 0.992 19 I CA -0.700 60.691 61.300 0.152 0.000 1.268 19 I CB 1.767 39.867 38.000 0.166 0.000 1.387 19 I HN 0.679 nan 8.210 nan 0.000 0.478 20 G N 4.453 113.402 108.800 0.247 0.000 2.298 20 G HA2 -0.244 3.716 3.960 0.000 0.000 0.287 20 G HA3 -0.244 3.716 3.960 0.000 0.000 0.287 20 G C 0.825 175.867 174.900 0.237 0.000 1.075 20 G CA 0.255 45.535 45.100 0.300 0.000 0.960 20 G HN 0.914 nan 8.290 nan 0.000 0.502 21 A N -0.646 122.300 122.820 0.211 0.000 2.014 21 A HA 0.510 4.830 4.320 0.000 0.000 0.218 21 A C 2.755 180.455 177.584 0.194 0.000 1.163 21 A CA 2.082 54.260 52.037 0.234 0.000 0.652 21 A CB -0.435 18.754 19.000 0.316 0.000 0.808 21 A HN 2.765 nan 8.150 nan 0.000 0.449 22 G N -1.479 107.397 108.800 0.127 0.000 2.539 22 G HA2 0.038 3.998 3.960 0.000 0.000 0.256 22 G HA3 0.038 3.998 3.960 0.000 0.000 0.256 22 G C 1.085 175.950 174.900 -0.058 0.000 1.233 22 G CA 0.761 45.901 45.100 0.066 0.000 0.936 22 G HN 1.527 nan 8.290 nan 0.000 0.571 23 A N 0.265 123.037 122.820 -0.081 0.000 2.259 23 A HA 0.499 4.819 4.320 0.000 0.000 0.212 23 A C 2.567 179.970 177.584 -0.301 0.000 1.178 23 A CA 2.018 53.895 52.037 -0.266 0.000 0.734 23 A CB -1.096 17.705 19.000 -0.331 0.000 0.774 23 A HN 2.934 nan 8.150 nan 0.000 0.481 24 G N -2.009 106.737 108.800 -0.091 0.000 2.171 24 G HA2 -0.283 3.677 3.960 0.000 0.000 0.238 24 G HA3 -0.283 3.677 3.960 0.000 0.000 0.238 24 G C 0.312 175.359 174.900 0.244 0.000 1.039 24 G CA 0.702 45.864 45.100 0.104 0.000 0.759 24 G HN 0.733 nan 8.290 nan 0.000 0.501 25 H N -0.605 118.655 119.070 0.317 0.000 2.395 25 H HA 0.041 4.597 4.556 0.000 0.000 0.299 25 H C 2.843 178.361 175.328 0.318 0.000 1.070 25 H CA 2.116 58.367 56.048 0.338 0.000 1.356 25 H CB 0.316 30.267 29.762 0.314 0.000 1.401 25 H HN 0.412 nan 8.280 nan 0.000 0.524 26 T N 0.016 114.826 114.554 0.427 0.000 2.737 26 T HA -0.121 4.229 4.350 0.000 0.000 0.265 26 T C 2.335 177.286 174.700 0.419 0.000 1.038 26 T CA 1.014 63.358 62.100 0.408 0.000 1.144 26 T CB -0.438 68.635 68.868 0.343 0.000 0.866 26 T HN 0.458 nan 8.240 nan 0.000 0.434 27 A N 0.955 123.979 122.820 0.342 0.000 1.978 27 A HA -0.009 4.311 4.320 0.000 0.000 0.220 27 A C 2.231 179.962 177.584 0.244 0.000 1.170 27 A CA 1.271 53.457 52.037 0.247 0.000 0.636 27 A CB -0.753 18.393 19.000 0.243 0.000 0.810 27 A HN 0.474 nan 8.150 nan 0.000 0.448 28 L N -1.312 120.081 121.223 0.283 0.000 2.162 28 L HA -0.018 4.322 4.340 0.000 0.000 0.205 28 L C 3.032 179.991 176.870 0.148 0.000 1.086 28 L CA 0.762 55.714 54.840 0.186 0.000 0.778 28 L CB -0.430 41.723 42.059 0.157 0.000 0.928 28 L HN 0.379 nan 8.230 nan 0.000 0.446 29 A N -0.024 122.922 122.820 0.210 0.000 1.908 29 A HA -0.240 4.080 4.320 0.000 0.000 0.218 29 A C 2.051 179.665 177.584 0.050 0.000 1.181 29 A CA 1.697 53.804 52.037 0.117 0.000 0.627 29 A CB -0.873 18.211 19.000 0.140 0.000 0.818 29 A HN 0.335 nan 8.150 nan 0.000 0.445 30 F N 0.783 120.789 119.950 0.094 0.000 2.293 30 F HA -0.138 4.389 4.527 -0.000 0.000 0.300 30 F C 2.902 178.706 175.800 0.007 0.000 1.086 30 F CA 1.367 59.441 58.000 0.124 0.000 1.375 30 F CB -0.195 38.875 39.000 0.117 0.000 1.045 30 F HN 0.377 nan 8.300 nan 0.000 0.516 31 S N 0.724 116.491 115.700 0.112 0.000 2.374 31 S HA -0.165 4.305 4.470 0.000 0.000 0.227 31 S C -0.367 174.174 174.600 -0.098 0.000 1.037 31 S CA 1.335 59.547 58.200 0.020 0.000 1.024 31 S CB -1.674 61.522 63.200 -0.006 0.000 0.861 31 S HN 0.158 nan 8.310 nan 0.000 0.456 32 P HA -0.033 nan 4.420 nan 0.000 0.221 32 P C 0.369 177.517 177.300 -0.254 0.000 1.145 32 P CA 1.064 63.929 63.100 -0.392 0.000 0.795 32 P CB -0.193 31.084 31.700 -0.704 0.000 0.775 33 Y N -1.856 118.470 120.300 0.044 0.000 2.481 33 Y HA 0.156 4.706 4.550 0.000 0.000 0.258 33 Y C 1.386 177.326 175.900 0.067 0.000 1.103 33 Y CA -0.573 57.551 58.100 0.040 0.000 1.287 33 Y CB -0.473 38.003 38.460 0.026 0.000 1.108 33 Y HN -0.194 nan 8.280 nan 0.000 0.529 34 V N -2.527 117.517 119.914 0.216 0.000 3.158 34 V HA 0.409 4.529 4.120 0.000 0.000 0.315 34 V C 0.836 176.993 176.094 0.104 0.000 1.148 34 V CA -0.958 61.453 62.300 0.185 0.000 1.042 34 V CB 1.821 33.803 31.823 0.264 0.000 1.101 34 V HN 0.022 nan 8.190 nan 0.000 0.448 35 Q N 0.363 120.216 119.800 0.088 0.000 2.020 35 Q HA 0.065 4.405 4.340 0.000 0.000 0.198 35 Q C 0.698 176.718 176.000 0.034 0.000 0.974 35 Q CA 2.001 57.832 55.803 0.047 0.000 0.829 35 Q CB 0.216 28.977 28.738 0.038 0.000 0.894 35 Q HN 0.881 nan 8.270 nan 0.000 0.433 36 E N -0.864 119.363 120.200 0.044 0.000 2.304 36 E HA 0.307 4.657 4.350 0.000 0.000 0.277 36 E C -1.890 174.721 176.600 0.018 0.000 0.898 36 E CA -0.786 55.625 56.400 0.018 0.000 0.764 36 E CB 1.612 31.317 29.700 0.009 0.000 1.216 36 E HN 0.291 nan 8.360 nan 0.000 0.419 37 C N 4.988 124.268 119.300 -0.034 0.000 2.329 37 C HA 0.639 5.099 4.460 0.000 0.000 0.329 37 C C 0.033 174.926 174.990 -0.161 0.000 1.275 37 C CA -0.642 58.320 59.018 -0.094 0.000 1.726 37 C CB -0.406 27.273 27.740 -0.101 0.000 2.291 37 C HN 0.577 nan 8.230 nan 0.000 0.514 38 I N 2.083 122.545 120.570 -0.180 0.000 2.530 38 I HA 0.723 4.893 4.170 0.000 0.000 0.297 38 I C 0.511 176.496 176.117 -0.219 0.000 1.011 38 I CA -0.022 61.164 61.300 -0.191 0.000 1.107 38 I CB 1.869 39.789 38.000 -0.134 0.000 1.285 38 I HN 0.818 nan 8.210 nan 0.000 0.436 39 G N 3.823 112.537 108.800 -0.144 0.000 2.662 39 G HA2 0.603 4.563 3.960 0.000 0.000 0.302 39 G HA3 0.603 4.563 3.960 0.000 0.000 0.302 39 G C -1.396 173.607 174.900 0.172 0.000 1.389 39 G CA -0.550 44.566 45.100 0.026 0.000 0.998 39 G HN 0.524 nan 8.290 nan 0.000 0.502 40 V N -0.020 119.994 119.914 0.166 0.000 2.715 40 V HA 0.882 5.002 4.120 0.000 0.000 0.310 40 V C -1.302 174.876 176.094 0.139 0.000 1.054 40 V CA -0.890 61.504 62.300 0.156 0.000 0.928 40 V CB 2.072 33.965 31.823 0.117 0.000 1.007 40 V HN 0.717 nan 8.190 nan 0.000 0.437 41 D N 2.581 123.047 120.400 0.111 0.000 2.661 41 D HA 0.629 5.269 4.640 0.000 0.000 0.228 41 D C 0.444 176.769 176.300 0.042 0.000 1.210 41 D CA 0.109 54.161 54.000 0.085 0.000 0.826 41 D CB 2.796 43.649 40.800 0.089 0.000 1.542 41 D HN 0.766 nan 8.370 nan 0.000 0.447 42 A N 1.466 124.302 122.820 0.026 0.000 1.874 42 A HA 0.063 4.383 4.320 0.000 0.000 0.214 42 A C 1.144 178.729 177.584 0.002 0.000 1.189 42 A CA 1.380 53.419 52.037 0.002 0.000 0.615 42 A CB -0.635 18.364 19.000 -0.001 0.000 0.830 42 A HN 0.598 nan 8.150 nan 0.000 0.443 43 T N -2.156 112.399 114.554 0.002 0.000 2.851 43 T HA 0.255 4.605 4.350 0.000 0.000 0.298 43 T C 0.770 175.468 174.700 -0.003 0.000 0.977 43 T CA -0.239 61.857 62.100 -0.007 0.000 1.126 43 T CB 1.417 70.274 68.868 -0.018 0.000 0.916 43 T HN 0.241 nan 8.240 nan 0.000 0.529 44 K N 1.857 122.255 120.400 -0.003 0.000 2.097 44 K HA -0.070 4.250 4.320 0.000 0.000 0.205 44 K C 1.025 177.621 176.600 -0.008 0.000 1.050 44 K CA 0.794 57.082 56.287 0.001 0.000 0.938 44 K CB -0.187 32.314 32.500 0.002 0.000 0.718 44 K HN 0.901 nan 8.250 nan 0.000 0.442 48 E N 1.072 121.250 120.200 -0.036 0.000 2.028 48 E HA -0.081 4.269 4.350 0.000 0.000 0.190 48 E C 2.211 178.774 176.600 -0.061 0.000 0.984 48 E CA 1.674 58.059 56.400 -0.024 0.000 0.800 48 E CB -0.208 29.485 29.700 -0.013 0.000 0.758 48 E HN 0.460 nan 8.360 nan 0.000 0.448 49 V N 2.310 122.164 119.914 -0.100 0.000 2.233 49 V HA -0.357 3.764 4.120 0.000 0.000 0.252 49 V C 2.569 178.545 176.094 -0.197 0.000 1.063 49 V CA 2.433 64.646 62.300 -0.145 0.000 1.032 49 V CB -1.176 30.534 31.823 -0.187 0.000 0.645 49 V HN 0.302 nan 8.190 nan 0.000 0.446 50 A N 0.478 123.074 122.820 -0.373 0.000 1.917 50 A HA -0.249 4.071 4.320 0.000 0.000 0.219 50 A C 2.443 179.690 177.584 -0.561 0.000 1.182 50 A CA 2.860 54.416 52.037 -0.802 0.000 0.633 50 A CB -0.776 17.236 19.000 -1.646 0.000 0.819 50 A HN 0.712 nan 8.150 nan 0.000 0.448 51 S N 0.111 115.697 115.700 -0.190 0.000 2.406 51 S HA -0.111 4.359 4.470 0.000 0.000 0.224 51 S C 2.150 176.839 174.600 0.149 0.000 1.030 51 S CA 1.264 59.583 58.200 0.197 0.000 0.958 51 S CB -0.715 62.628 63.200 0.238 0.000 0.811 51 S HN 0.909 nan 8.310 nan 0.000 0.489 52 S N 1.883 117.635 115.700 0.086 0.000 2.368 52 S HA -0.086 4.384 4.470 0.000 0.000 0.224 52 S C 1.641 176.330 174.600 0.149 0.000 1.029 52 S CA 0.750 59.007 58.200 0.096 0.000 0.988 52 S CB -0.973 62.268 63.200 0.068 0.000 0.838 52 S HN 0.345 nan 8.310 nan 0.000 0.462 53 F N 3.313 123.236 119.950 -0.046 0.000 2.126 53 F HA 0.016 4.543 4.527 -0.000 0.000 0.299 53 F C 2.638 178.445 175.800 0.013 0.000 1.096 53 F CA 0.571 58.545 58.000 -0.044 0.000 1.255 53 F CB -1.230 37.693 39.000 -0.129 0.000 0.997 53 F HN 0.316 nan 8.300 nan 0.000 0.479 54 A N -0.249 122.637 122.820 0.110 0.000 1.884 54 A HA -0.358 3.962 4.320 0.000 0.000 0.219 54 A C 2.219 179.814 177.584 0.020 0.000 1.197 54 A CA 2.219 54.315 52.037 0.098 0.000 0.637 54 A CB -1.257 17.932 19.000 0.314 0.000 0.827 54 A HN 0.558 nan 8.150 nan 0.000 0.450 55 Q N -0.888 118.946 119.800 0.058 0.000 2.124 55 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 55 Q C 2.083 178.087 176.000 0.006 0.000 0.977 55 Q CA 1.878 57.703 55.803 0.036 0.000 0.850 55 Q CB -0.154 28.617 28.738 0.055 0.000 0.901 55 Q HN 0.810 nan 8.270 nan 0.000 0.429 56 E N -0.243 119.958 120.200 0.001 0.000 2.110 56 E HA -0.163 4.187 4.350 0.000 0.000 0.193 56 E C 1.037 177.595 176.600 -0.070 0.000 0.988 56 E CA 0.768 57.161 56.400 -0.011 0.000 0.804 56 E CB 0.227 29.951 29.700 0.039 0.000 0.745 56 E HN 0.026 nan 8.360 nan 0.000 0.458 57 K N 0.284 120.596 120.400 -0.147 0.000 2.469 57 K HA 0.056 4.376 4.320 0.000 0.000 0.201 57 K C 0.015 176.564 176.600 -0.085 0.000 1.028 57 K CA 0.445 56.641 56.287 -0.151 0.000 1.170 57 K CB 0.224 32.570 32.500 -0.257 0.000 0.874 57 K HN 0.250 nan 8.250 nan 0.000 0.507 58 G N 2.317 111.086 108.800 -0.051 0.000 2.046 58 G HA2 -0.227 3.733 3.960 0.000 0.000 0.245 58 G HA3 -0.227 3.733 3.960 0.000 0.000 0.245 58 G C 0.205 175.087 174.900 -0.030 0.000 0.738 58 G CA 0.787 45.871 45.100 -0.027 0.000 1.089 58 G HN 0.190 nan 8.290 nan 0.000 0.355 59 V N -1.138 118.761 119.914 -0.025 0.000 2.459 59 V HA 0.656 4.776 4.120 0.000 0.000 0.295 59 V C 0.846 176.936 176.094 -0.007 0.000 1.029 59 V CA -0.775 61.511 62.300 -0.023 0.000 0.874 59 V CB 1.959 33.766 31.823 -0.027 0.000 0.985 59 V HN 0.316 nan 8.190 nan 0.000 0.438 60 E N 3.963 124.156 120.200 -0.012 0.000 2.122 60 E HA -0.101 4.249 4.350 0.000 0.000 0.190 60 E C 1.365 177.957 176.600 -0.013 0.000 0.977 60 E CA 1.430 57.826 56.400 -0.007 0.000 0.820 60 E CB -0.169 29.526 29.700 -0.008 0.000 0.770 60 E HN 0.992 nan 8.360 nan 0.000 0.462 61 N N 1.274 119.961 118.700 -0.021 0.000 2.398 61 N HA -0.034 4.706 4.740 0.000 0.000 0.188 61 N C 0.470 175.948 175.510 -0.054 0.000 1.122 61 N CA 0.072 53.106 53.050 -0.027 0.000 0.866 61 N CB 0.072 38.549 38.487 -0.016 0.000 0.970 61 N HN 0.027 nan 8.380 nan 0.000 0.462 62 V N -1.532 118.333 119.914 -0.081 0.000 2.581 62 V HA 0.799 4.919 4.120 0.000 0.000 0.303 62 V C -0.735 175.201 176.094 -0.263 0.000 1.041 62 V CA -1.018 61.166 62.300 -0.193 0.000 0.907 62 V CB 1.252 32.954 31.823 -0.201 0.000 0.994 62 V HN 0.077 nan 8.190 nan 0.000 0.442 63 R N 3.737 123.991 120.500 -0.409 0.000 2.604 63 R HA 0.721 5.061 4.340 0.000 0.000 0.281 63 R C -1.532 174.469 176.300 -0.498 0.000 1.020 63 R CA -0.310 55.591 56.100 -0.331 0.000 0.899 63 R CB 1.858 32.104 30.300 -0.089 0.000 1.205 63 R HN 0.693 nan 8.270 nan 0.000 0.450 64 F N 1.168 121.156 119.950 0.063 0.000 2.450 64 F HA 0.582 5.109 4.527 -0.000 0.000 0.328 64 F C 0.454 176.296 175.800 0.070 0.000 1.068 64 F CA -0.351 57.690 58.000 0.067 0.000 1.007 64 F CB 1.557 40.593 39.000 0.060 0.000 1.251 64 F HN 0.475 nan 8.300 nan 0.000 0.492 65 Q N -0.162 119.793 119.800 0.259 0.000 2.702 65 Q HA 0.318 4.658 4.340 0.000 0.000 0.289 65 Q C -1.859 174.214 176.000 0.122 0.000 0.923 65 Q CA -1.292 54.606 55.803 0.159 0.000 0.787 65 Q CB 2.010 30.825 28.738 0.128 0.000 1.476 65 Q HN 0.679 nan 8.270 nan 0.000 0.402 66 Q N 0.194 120.033 119.800 0.066 0.000 2.235 66 Q HA 0.712 5.052 4.340 0.000 0.000 0.250 66 Q C -0.728 175.271 176.000 -0.002 0.000 0.909 66 Q CA 0.160 55.983 55.803 0.035 0.000 0.910 66 Q CB 1.357 30.105 28.738 0.017 0.000 1.223 66 Q HN 0.882 nan 8.270 nan 0.000 0.432 67 G N 1.047 109.838 108.800 -0.014 0.000 2.342 67 G HA2 0.337 4.297 3.960 0.000 0.000 0.297 67 G HA3 0.337 4.297 3.960 0.000 0.000 0.297 67 G C -1.240 173.621 174.900 -0.065 0.000 1.313 67 G CA -0.225 44.840 45.100 -0.058 0.000 0.830 67 G HN 0.708 nan 8.290 nan 0.000 0.506 68 T N -2.247 112.246 114.554 -0.103 0.000 2.932 68 T HA 0.688 5.038 4.350 0.000 0.000 0.289 68 T C 1.336 175.909 174.700 -0.212 0.000 1.039 68 T CA 0.573 62.582 62.100 -0.151 0.000 1.024 68 T CB 1.855 70.645 68.868 -0.130 0.000 1.090 68 T HN 1.683 nan 8.240 nan 0.000 0.496 69 A N 0.527 123.117 122.820 -0.383 0.000 2.014 69 A HA 0.077 4.397 4.320 0.000 0.000 0.218 69 A C 1.844 179.271 177.584 -0.262 0.000 1.163 69 A CA 0.900 52.690 52.037 -0.412 0.000 0.652 69 A CB -0.819 17.653 19.000 -0.880 0.000 0.808 69 A HN 0.872 nan 8.150 nan 0.000 0.449 70 E N -0.230 119.830 120.200 -0.232 0.000 2.478 70 E HA 0.024 4.374 4.350 0.000 0.000 0.198 70 E C 0.574 177.117 176.600 -0.094 0.000 1.046 70 E CA 0.874 57.200 56.400 -0.124 0.000 0.870 70 E CB 0.104 29.751 29.700 -0.088 0.000 0.818 70 E HN 0.354 nan 8.360 nan 0.000 0.527 71 S N 0.254 115.888 115.700 -0.110 0.000 2.564 71 S HA 0.256 4.726 4.470 0.000 0.000 0.141 71 S C -0.805 173.724 174.600 -0.118 0.000 1.474 71 S CA -0.623 57.521 58.200 -0.094 0.000 1.236 71 S CB -0.485 62.665 63.200 -0.084 0.000 1.481 71 S HN 0.045 nan 8.310 nan 0.000 0.397 72 L N 3.841 125.000 121.223 -0.106 0.000 2.380 72 L HA 0.377 4.717 4.340 0.000 0.000 0.273 72 L C -0.892 175.838 176.870 -0.234 0.000 1.138 72 L CA -1.643 53.108 54.840 -0.148 0.000 0.832 72 L CB 0.621 42.691 42.059 0.018 0.000 1.124 72 L HN 0.377 nan 8.230 nan 0.000 0.454 73 P HA -0.126 nan 4.420 nan 0.000 0.221 73 P C 0.289 177.410 177.300 -0.297 0.000 1.150 73 P CA 1.002 63.839 63.100 -0.439 0.000 0.800 73 P CB 0.107 31.425 31.700 -0.636 0.000 0.787 74 F N 1.447 121.426 119.950 0.048 0.000 2.440 74 F HA 0.297 4.824 4.527 0.000 0.000 0.323 74 F C -1.486 174.333 175.800 0.031 0.000 1.192 74 F CA -2.543 55.501 58.000 0.072 0.000 1.252 74 F CB -1.552 37.576 39.000 0.213 0.000 1.214 74 F HN -0.156 nan 8.300 nan 0.000 0.578 75 P HA 0.134 nan 4.420 nan 0.000 0.274 75 P C -1.116 176.224 177.300 0.067 0.000 1.246 75 P CA -0.501 62.648 63.100 0.081 0.000 0.795 75 P CB 0.481 32.199 31.700 0.029 0.000 1.006 76 D N 0.682 121.099 120.400 0.028 0.000 2.423 76 D HA 0.016 4.656 4.640 0.000 0.000 0.238 76 D C 0.080 176.375 176.300 -0.009 0.000 1.142 76 D CA 0.713 54.721 54.000 0.014 0.000 0.884 76 D CB -0.359 40.441 40.800 0.000 0.000 1.199 76 D HN 0.413 nan 8.370 nan 0.000 0.438 77 D N 0.176 120.570 120.400 -0.011 0.000 2.697 77 D HA -0.162 4.478 4.640 0.000 0.000 0.238 77 D C -0.148 176.103 176.300 -0.083 0.000 1.152 77 D CA 0.910 54.889 54.000 -0.034 0.000 0.666 77 D CB -1.725 39.055 40.800 -0.032 0.000 1.037 77 D HN 0.373 nan 8.370 nan 0.000 0.423 78 S N -1.353 114.273 115.700 -0.123 0.000 2.941 78 S HA 0.481 4.951 4.470 0.000 0.000 0.251 78 S C -0.254 173.902 174.600 -0.740 0.000 1.029 78 S CA -0.697 57.292 58.200 -0.352 0.000 1.062 78 S CB 0.243 63.224 63.200 -0.366 0.000 0.977 78 S HN 0.138 nan 8.310 nan 0.000 0.552 79 F N 1.182 121.059 119.950 -0.121 0.000 2.608 79 F HA 0.460 4.987 4.527 -0.000 0.000 0.309 79 F C 0.382 176.091 175.800 -0.151 0.000 1.103 79 F CA -1.047 56.861 58.000 -0.153 0.000 0.954 79 F CB 1.679 40.563 39.000 -0.192 0.000 1.267 79 F HN -0.052 nan 8.300 nan 0.000 0.444 80 D N 1.958 122.352 120.400 -0.009 0.000 2.249 80 D HA 0.129 4.769 4.640 0.000 0.000 0.205 80 D C 0.342 176.534 176.300 -0.180 0.000 0.962 80 D CA 1.426 55.311 54.000 -0.191 0.000 0.860 80 D CB 1.139 41.632 40.800 -0.512 0.000 0.955 80 D HN 0.206 nan 8.370 nan 0.000 0.505 81 I N 0.891 121.399 120.570 -0.103 0.000 2.722 81 I HA 0.349 4.519 4.170 0.000 0.000 0.295 81 I C -0.908 175.131 176.117 -0.130 0.000 1.161 81 I CA -0.733 60.500 61.300 -0.112 0.000 1.032 81 I CB 3.005 40.910 38.000 -0.160 0.000 1.244 81 I HN -0.296 nan 8.210 nan 0.000 0.421 82 I N 3.869 124.401 120.570 -0.064 0.000 2.466 82 I HA 0.332 4.502 4.170 0.000 0.000 0.289 82 I C -0.110 176.034 176.117 0.046 0.000 1.026 82 I CA -0.530 60.730 61.300 -0.068 0.000 1.078 82 I CB 2.453 40.445 38.000 -0.014 0.000 1.249 82 I HN 0.581 nan 8.210 nan 0.000 0.429 83 T N 2.005 116.514 114.554 -0.074 0.000 2.824 83 T HA 0.538 4.888 4.350 0.000 0.000 0.280 83 T C -0.726 174.031 174.700 0.094 0.000 0.995 83 T CA -0.690 61.397 62.100 -0.022 0.000 1.009 83 T CB 1.638 70.443 68.868 -0.106 0.000 0.955 83 T HN 0.684 nan 8.240 nan 0.000 0.452 84 C N 4.347 123.697 119.300 0.082 0.000 2.505 84 C HA 0.740 5.200 4.460 0.000 0.000 0.342 84 C C -0.464 174.512 174.990 -0.023 0.000 1.121 84 C CA -0.650 58.443 59.018 0.126 0.000 1.306 84 C CB 0.134 28.048 27.740 0.291 0.000 1.897 84 C HN 1.154 nan 8.230 nan 0.000 0.446 85 R N 4.610 125.121 120.500 0.017 0.000 2.451 85 R HA 0.429 4.769 4.340 0.000 0.000 0.307 85 R C -0.639 175.670 176.300 0.014 0.000 0.965 85 R CA -0.349 55.708 56.100 -0.071 0.000 0.865 85 R CB 0.501 30.824 30.300 0.039 0.000 1.174 85 R HN 0.824 nan 8.270 nan 0.000 0.455 86 Y N 1.525 121.821 120.300 -0.007 0.000 3.305 86 Y HA -0.359 4.191 4.550 -0.000 0.000 0.214 86 Y C 0.613 176.404 175.900 -0.182 0.000 1.185 86 Y CA 1.138 59.236 58.100 -0.002 0.000 1.326 86 Y CB -1.773 36.791 38.460 0.172 0.000 1.367 86 Y HN 0.748 nan 8.280 nan 0.000 0.588 87 A N -1.174 121.522 122.820 -0.207 0.000 2.066 87 A HA 0.557 4.877 4.320 0.000 0.000 0.198 87 A C 2.033 179.114 177.584 -0.839 0.000 1.405 87 A CA 0.494 52.385 52.037 -0.244 0.000 0.973 87 A CB -0.485 18.558 19.000 0.073 0.000 1.026 87 A HN 0.577 nan 8.150 nan 0.000 0.474 88 A N 0.894 123.136 122.820 -0.963 0.000 1.978 88 A HA -0.210 4.110 4.320 0.000 0.000 0.220 88 A C 1.848 179.020 177.584 -0.686 0.000 1.170 88 A CA 1.604 52.925 52.037 -1.194 0.000 0.636 88 A CB -1.173 17.678 19.000 -0.247 0.000 0.810 88 A HN 0.844 nan 8.150 nan 0.000 0.448 89 H N -2.553 116.273 119.070 -0.406 0.000 2.563 89 H HA 0.001 4.557 4.556 0.000 0.000 0.272 89 H C 1.183 176.229 175.328 -0.470 0.000 1.005 89 H CA 1.297 57.092 56.048 -0.423 0.000 1.171 89 H CB -0.432 29.062 29.762 -0.447 0.000 1.351 89 H HN 0.778 nan 8.280 nan 0.000 0.602 90 H N -0.518 118.373 119.070 -0.298 0.000 2.595 90 H HA 0.127 4.683 4.556 0.000 0.000 0.265 90 H C 0.031 175.463 175.328 0.173 0.000 0.953 90 H CA -0.647 55.382 56.048 -0.032 0.000 1.197 90 H CB 0.354 30.118 29.762 0.003 0.000 1.438 90 H HN 0.079 nan 8.280 nan 0.000 0.531 91 F N 1.222 121.233 119.950 0.101 0.000 2.506 91 F HA -0.013 4.514 4.527 0.000 0.000 0.351 91 F C 1.802 177.633 175.800 0.052 0.000 1.136 91 F CA -0.446 57.601 58.000 0.078 0.000 1.298 91 F CB 0.778 39.827 39.000 0.081 0.000 1.145 91 F HN 0.060 nan 8.300 nan 0.000 0.593 92 S N -0.845 114.992 115.700 0.228 0.000 2.528 92 S HA 0.009 4.479 4.470 0.000 0.000 0.219 92 S C 0.169 174.827 174.600 0.097 0.000 0.985 92 S CA 0.511 58.787 58.200 0.127 0.000 0.914 92 S CB -0.154 63.095 63.200 0.082 0.000 0.776 92 S HN 0.600 nan 8.310 nan 0.000 0.526 93 D N 0.413 120.884 120.400 0.118 0.000 2.527 93 D HA 0.216 4.856 4.640 0.000 0.000 0.242 93 D C 0.367 176.736 176.300 0.115 0.000 1.285 93 D CA -0.357 53.691 54.000 0.080 0.000 0.886 93 D CB 1.108 41.930 40.800 0.038 0.000 1.402 93 D HN -0.051 nan 8.370 nan 0.000 0.528 94 V N 4.024 124.018 119.914 0.134 0.000 2.515 94 V HA -0.135 3.985 4.120 0.000 0.000 0.250 94 V C 2.171 178.329 176.094 0.105 0.000 1.058 94 V CA 1.510 63.922 62.300 0.186 0.000 1.064 94 V CB -0.201 31.654 31.823 0.054 0.000 0.675 94 V HN 0.410 nan 8.190 nan 0.000 0.461 95 R N 0.475 120.992 120.500 0.029 0.000 2.115 95 R HA -0.251 4.089 4.340 0.000 0.000 0.239 95 R C 2.311 178.636 176.300 0.042 0.000 1.133 95 R CA 2.439 58.552 56.100 0.022 0.000 0.935 95 R CB -0.954 29.347 30.300 0.003 0.000 0.853 95 R HN 0.543 nan 8.270 nan 0.000 0.433 96 K N 0.391 120.811 120.400 0.033 0.000 2.032 96 K HA -0.091 4.229 4.320 0.000 0.000 0.209 96 K C 2.009 178.617 176.600 0.013 0.000 1.048 96 K CA 1.680 57.975 56.287 0.013 0.000 0.927 96 K CB -0.382 32.117 32.500 -0.003 0.000 0.712 96 K HN 0.175 nan 8.250 nan 0.000 0.441 97 A N 0.313 123.159 122.820 0.043 0.000 1.927 97 A HA -0.186 4.134 4.320 0.000 0.000 0.220 97 A C 2.292 179.903 177.584 0.045 0.000 1.185 97 A CA 2.178 54.239 52.037 0.040 0.000 0.639 97 A CB -0.952 18.152 19.000 0.174 0.000 0.820 97 A HN 0.182 nan 8.150 nan 0.000 0.451 98 V N -0.310 119.670 119.914 0.110 0.000 2.427 98 V HA -0.235 3.885 4.120 0.000 0.000 0.248 98 V C 2.600 178.656 176.094 -0.064 0.000 1.051 98 V CA 2.183 64.516 62.300 0.056 0.000 1.048 98 V CB -0.838 31.105 31.823 0.199 0.000 0.666 98 V HN 0.645 nan 8.190 nan 0.000 0.456 99 R N -0.118 120.369 120.500 -0.022 0.000 2.081 99 R HA -0.165 4.175 4.340 0.000 0.000 0.235 99 R C 2.373 178.636 176.300 -0.063 0.000 1.131 99 R CA 1.575 57.652 56.100 -0.038 0.000 0.960 99 R CB -0.108 30.183 30.300 -0.015 0.000 0.856 99 R HN 0.524 nan 8.270 nan 0.000 0.436 100 E N -0.027 120.135 120.200 -0.063 0.000 2.072 100 E HA -0.137 4.213 4.350 0.000 0.000 0.191 100 E C 2.092 178.630 176.600 -0.104 0.000 0.985 100 E CA 1.079 57.440 56.400 -0.064 0.000 0.801 100 E CB -0.166 29.499 29.700 -0.058 0.000 0.750 100 E HN 0.169 nan 8.360 nan 0.000 0.452 101 V N 1.904 121.702 119.914 -0.193 0.000 2.282 101 V HA -0.340 3.780 4.120 0.000 0.000 0.249 101 V C 2.496 178.416 176.094 -0.290 0.000 1.057 101 V CA 2.065 64.152 62.300 -0.354 0.000 1.032 101 V CB -0.905 30.439 31.823 -0.798 0.000 0.645 101 V HN 0.280 nan 8.190 nan 0.000 0.447 102 A N -0.267 122.402 122.820 -0.251 0.000 1.859 102 A HA -0.334 3.986 4.320 0.000 0.000 0.217 102 A C 2.373 179.899 177.584 -0.097 0.000 1.198 102 A CA 2.522 54.457 52.037 -0.169 0.000 0.629 102 A CB -0.703 18.223 19.000 -0.124 0.000 0.830 102 A HN 0.518 nan 8.150 nan 0.000 0.446 103 R N -0.356 120.103 120.500 -0.067 0.000 2.097 103 R HA -0.157 4.183 4.340 0.000 0.000 0.236 103 R C 2.052 178.348 176.300 -0.005 0.000 1.135 103 R CA 2.539 58.622 56.100 -0.028 0.000 0.934 103 R CB -0.510 29.781 30.300 -0.014 0.000 0.846 103 R HN 0.580 nan 8.270 nan 0.000 0.431 104 V N -0.529 119.396 119.914 0.019 0.000 3.306 104 V HA 0.114 4.234 4.120 0.000 0.000 0.264 104 V C 0.837 176.992 176.094 0.102 0.000 1.149 104 V CA 0.116 62.475 62.300 0.099 0.000 1.143 104 V CB -0.402 31.550 31.823 0.215 0.000 0.767 104 V HN 0.081 nan 8.190 nan 0.000 0.476 105 L N 2.046 123.281 121.223 0.021 0.000 2.397 105 L HA 0.371 4.711 4.340 0.000 0.000 0.271 105 L C 0.584 177.450 176.870 -0.007 0.000 1.148 105 L CA -0.100 54.745 54.840 0.009 0.000 0.825 105 L CB 0.516 42.538 42.059 -0.062 0.000 1.117 105 L HN 0.264 nan 8.230 nan 0.000 0.456 106 K N 2.622 123.015 120.400 -0.010 0.000 2.149 106 K HA 0.178 4.498 4.320 0.000 0.000 0.245 106 K C -0.141 176.447 176.600 -0.019 0.000 1.024 106 K CA -0.610 55.662 56.287 -0.025 0.000 0.899 106 K CB 0.246 32.724 32.500 -0.037 0.000 1.038 106 K HN 0.519 nan 8.250 nan 0.000 0.496 107 Q N 1.925 121.715 119.800 -0.015 0.000 2.330 107 Q HA -0.080 4.260 4.340 0.000 0.000 0.279 107 Q C -0.381 175.618 176.000 -0.002 0.000 1.024 107 Q CA 0.895 56.694 55.803 -0.007 0.000 0.900 107 Q CB 0.462 29.198 28.738 -0.003 0.000 1.221 107 Q HN 0.667 nan 8.270 nan 0.000 0.396 108 D N 0.487 120.891 120.400 0.006 0.000 3.070 108 D HA -0.184 4.456 4.640 0.000 0.000 0.220 108 D C 0.497 176.799 176.300 0.004 0.000 1.176 108 D CA 1.152 55.160 54.000 0.013 0.000 0.924 108 D CB -1.271 39.540 40.800 0.017 0.000 1.124 108 D HN 0.698 nan 8.370 nan 0.000 0.411 109 G N -0.025 108.770 108.800 -0.008 0.000 2.539 109 G HA2 0.426 4.386 3.960 0.000 0.000 0.258 109 G HA3 0.426 4.386 3.960 0.000 0.000 0.258 109 G C 0.159 175.061 174.900 0.004 0.000 1.202 109 G CA -0.565 44.520 45.100 -0.025 0.000 0.851 109 G HN 0.101 nan 8.290 nan 0.000 0.556 110 R N -0.380 120.124 120.500 0.007 0.000 2.589 110 R HA 0.389 4.729 4.340 0.000 0.000 0.293 110 R C -1.503 174.874 176.300 0.128 0.000 0.963 110 R CA -0.719 55.416 56.100 0.057 0.000 0.905 110 R CB 2.138 32.461 30.300 0.038 0.000 1.144 110 R HN 0.375 nan 8.270 nan 0.000 0.459 111 F N 4.333 124.258 119.950 -0.041 0.000 2.382 111 F HA 0.369 4.896 4.527 0.000 0.000 0.361 111 F C -1.131 174.661 175.800 -0.013 0.000 1.109 111 F CA -1.409 56.561 58.000 -0.049 0.000 1.031 111 F CB 0.651 39.597 39.000 -0.090 0.000 1.234 111 F HN 0.315 nan 8.300 nan 0.000 0.445 112 L N 7.733 128.881 121.223 -0.126 0.000 2.270 112 L HA 0.324 4.664 4.340 0.000 0.000 0.286 112 L C -0.874 175.720 176.870 -0.460 0.000 1.059 112 L CA -0.895 53.800 54.840 -0.240 0.000 0.839 112 L CB 1.109 43.145 42.059 -0.038 0.000 1.221 112 L HN 0.493 nan 8.230 nan 0.000 0.431 113 L N 5.656 126.455 121.223 -0.706 0.000 2.276 113 L HA 0.526 4.866 4.340 0.000 0.000 0.286 113 L C -0.652 175.913 176.870 -0.508 0.000 1.024 113 L CA -0.148 54.245 54.840 -0.745 0.000 0.826 113 L CB 1.577 42.987 42.059 -1.082 0.000 1.211 113 L HN 0.178 nan 8.230 nan 0.000 0.422 114 V N 5.115 124.794 119.914 -0.392 0.000 2.435 114 V HA 0.696 4.816 4.120 0.000 0.000 0.290 114 V C -0.502 175.287 176.094 -0.508 0.000 1.030 114 V CA -0.258 61.803 62.300 -0.398 0.000 0.881 114 V CB 1.573 33.181 31.823 -0.357 0.000 0.983 114 V HN 0.876 nan 8.190 nan 0.000 0.445 115 D N 0.580 120.724 120.400 -0.427 0.000 2.710 115 D HA 0.319 4.959 4.640 0.000 0.000 0.276 115 D C -1.011 175.293 176.300 0.007 0.000 1.267 115 D CA -0.512 53.332 54.000 -0.260 0.000 0.772 115 D CB 1.623 42.341 40.800 -0.137 0.000 1.299 115 D HN 0.765 nan 8.370 nan 0.000 0.421 116 H N -0.905 118.324 119.070 0.264 0.000 2.508 116 H HA 0.665 5.221 4.556 -0.000 0.000 0.358 116 H C -0.614 174.860 175.328 0.244 0.000 1.212 116 H CA -0.436 55.703 56.048 0.152 0.000 1.356 116 H CB 0.713 30.521 29.762 0.078 0.000 1.525 116 H HN 0.394 nan 8.280 nan 0.000 0.578 117 Y N -1.743 118.711 120.300 0.258 0.000 2.544 117 Y HA 0.694 5.244 4.550 -0.000 0.000 0.342 117 Y C -0.840 175.208 175.900 0.247 0.000 1.062 117 Y CA -1.718 56.527 58.100 0.241 0.000 1.023 117 Y CB 0.758 39.346 38.460 0.214 0.000 1.308 117 Y HN 1.003 nan 8.280 nan 0.000 0.457 118 A N 3.589 126.626 122.820 0.361 0.000 2.462 118 A HA 0.583 4.903 4.320 0.000 0.000 0.243 118 A C -2.562 175.236 177.584 0.356 0.000 1.076 118 A CA -1.364 50.852 52.037 0.298 0.000 0.773 118 A CB -0.519 18.630 19.000 0.247 0.000 1.010 118 A HN 0.594 nan 8.150 nan 0.000 0.493 119 P HA 0.130 nan 4.420 nan 0.000 0.273 119 P C 0.622 178.028 177.300 0.176 0.000 1.250 119 P CA -0.364 62.865 63.100 0.215 0.000 0.793 119 P CB 0.525 32.277 31.700 0.087 0.000 1.011 120 E N -0.055 120.222 120.200 0.129 0.000 2.150 120 E HA -0.136 4.214 4.350 0.000 0.000 0.193 120 E C 0.322 176.964 176.600 0.071 0.000 0.985 120 E CA 1.070 57.523 56.400 0.088 0.000 0.814 120 E CB -0.542 29.192 29.700 0.057 0.000 0.752 120 E HN 0.511 nan 8.360 nan 0.000 0.466 121 D N 1.531 121.968 120.400 0.062 0.000 2.412 121 D HA -0.039 4.601 4.640 0.000 0.000 0.257 121 D C -1.553 174.793 176.300 0.078 0.000 1.217 121 D CA -1.703 52.328 54.000 0.052 0.000 0.897 121 D CB 1.096 41.913 40.800 0.028 0.000 1.132 121 D HN -0.123 nan 8.370 nan 0.000 0.493 122 P HA -0.171 nan 4.420 nan 0.000 0.218 122 P C 1.423 178.784 177.300 0.101 0.000 1.146 122 P CA 0.605 63.753 63.100 0.080 0.000 0.813 122 P CB 0.306 32.040 31.700 0.057 0.000 0.778 123 V N -0.103 119.867 119.914 0.094 0.000 2.407 123 V HA -0.154 3.966 4.120 0.000 0.000 0.245 123 V C 2.750 178.951 176.094 0.179 0.000 1.041 123 V CA 1.252 63.622 62.300 0.116 0.000 1.040 123 V CB -1.243 30.630 31.823 0.083 0.000 0.671 123 V HN 0.005 nan 8.190 nan 0.000 0.455 124 L N 0.382 121.698 121.223 0.154 0.000 2.083 124 L HA -0.194 4.146 4.340 0.000 0.000 0.209 124 L C 2.516 179.591 176.870 0.341 0.000 1.083 124 L CA 1.824 56.809 54.840 0.242 0.000 0.752 124 L CB -0.703 41.426 42.059 0.117 0.000 0.899 124 L HN 0.441 nan 8.230 nan 0.000 0.433 125 D N 0.664 121.207 120.400 0.237 0.000 2.088 125 D HA -0.244 4.396 4.640 0.000 0.000 0.191 125 D C 1.916 178.348 176.300 0.221 0.000 0.992 125 D CA 1.785 55.918 54.000 0.222 0.000 0.831 125 D CB 0.093 40.987 40.800 0.157 0.000 0.973 125 D HN 0.240 nan 8.370 nan 0.000 0.447 126 E N -0.682 119.635 120.200 0.195 0.000 2.097 126 E HA -0.161 4.189 4.350 0.000 0.000 0.196 126 E C 1.984 178.719 176.600 0.224 0.000 1.000 126 E CA 0.954 57.455 56.400 0.168 0.000 0.804 126 E CB -0.493 29.283 29.700 0.127 0.000 0.740 126 E HN 0.354 nan 8.360 nan 0.000 0.454 127 F N 0.139 120.177 119.950 0.146 0.000 2.043 127 F HA -0.260 4.267 4.527 0.000 0.000 0.297 127 F C 2.315 178.134 175.800 0.032 0.000 1.121 127 F CA 1.614 59.712 58.000 0.164 0.000 1.199 127 F CB -0.517 38.536 39.000 0.089 0.000 0.968 127 F HN -0.038 nan 8.300 nan 0.000 0.478 128 V N 0.559 120.537 119.914 0.107 0.000 2.548 128 V HA -0.215 3.905 4.120 0.000 0.000 0.249 128 V C 2.099 178.112 176.094 -0.136 0.000 1.055 128 V CA 2.129 64.286 62.300 -0.239 0.000 1.065 128 V CB -0.601 31.014 31.823 -0.346 0.000 0.681 128 V HN 0.403 nan 8.190 nan 0.000 0.462 129 N N -0.254 118.456 118.700 0.017 0.000 2.171 129 N HA -0.174 4.566 4.740 0.000 0.000 0.184 129 N C 1.826 177.316 175.510 -0.035 0.000 1.021 129 N CA 1.737 54.818 53.050 0.051 0.000 0.854 129 N CB -0.367 38.222 38.487 0.170 0.000 0.994 129 N HN 0.673 nan 8.380 nan 0.000 0.426 130 H N 1.086 120.063 119.070 -0.156 0.000 2.421 130 H HA -0.020 4.536 4.556 -0.000 0.000 0.298 130 H C 1.917 177.002 175.328 -0.405 0.000 1.087 130 H CA 0.858 56.738 56.048 -0.280 0.000 1.330 130 H CB -0.311 29.235 29.762 -0.360 0.000 1.388 130 H HN 0.091 nan 8.280 nan 0.000 0.526 131 L N 0.151 121.093 121.223 -0.469 0.000 2.131 131 L HA -0.109 4.231 4.340 0.000 0.000 0.210 131 L C 1.456 178.193 176.870 -0.222 0.000 1.092 131 L CA 1.665 56.253 54.840 -0.419 0.000 0.759 131 L CB -0.565 41.239 42.059 -0.426 0.000 0.903 131 L HN 0.239 nan 8.230 nan 0.000 0.435 132 N N -0.448 118.071 118.700 -0.301 0.000 2.336 132 N HA -0.073 4.667 4.740 0.000 0.000 0.177 132 N C 1.951 177.261 175.510 -0.333 0.000 1.018 132 N CA 0.833 53.669 53.050 -0.357 0.000 0.878 132 N CB -0.199 37.812 38.487 -0.794 0.000 0.997 132 N HN 0.352 nan 8.380 nan 0.000 0.433 133 R N 0.909 121.255 120.500 -0.257 0.000 2.096 133 R HA 0.054 4.394 4.340 0.000 0.000 0.235 133 R C 2.122 178.363 176.300 -0.099 0.000 1.127 133 R CA 0.688 56.767 56.100 -0.034 0.000 0.968 133 R CB -0.112 30.233 30.300 0.076 0.000 0.861 133 R HN 0.149 nan 8.270 nan 0.000 0.440 134 L N 0.019 121.108 121.223 -0.223 0.000 1.994 134 L HA -0.209 4.131 4.340 0.000 0.000 0.208 134 L C 2.867 179.623 176.870 -0.189 0.000 1.071 134 L CA 1.234 55.932 54.840 -0.238 0.000 0.745 134 L CB -0.519 41.309 42.059 -0.385 0.000 0.892 134 L HN 0.199 nan 8.230 nan 0.000 0.431 135 R N 0.195 120.567 120.500 -0.213 0.000 2.070 135 R HA -0.125 4.215 4.340 0.000 0.000 0.232 135 R C 0.356 176.503 176.300 -0.255 0.000 1.138 135 R CA 1.375 57.262 56.100 -0.355 0.000 0.936 135 R CB -0.408 29.473 30.300 -0.698 0.000 0.839 135 R HN 0.204 nan 8.270 nan 0.000 0.429 136 D N 0.431 120.747 120.400 -0.139 0.000 2.464 136 D HA 0.170 4.810 4.640 0.000 0.000 0.243 136 D C -1.903 174.441 176.300 0.073 0.000 1.104 136 D CA -2.343 51.651 54.000 -0.011 0.000 0.883 136 D CB 1.471 42.336 40.800 0.109 0.000 1.050 136 D HN 0.007 nan 8.370 nan 0.000 0.524 137 P HA -0.134 nan 4.420 nan 0.000 0.226 137 P C 0.945 178.316 177.300 0.117 0.000 1.146 137 P CA 0.652 63.788 63.100 0.060 0.000 0.773 137 P CB 0.097 31.811 31.700 0.023 0.000 0.772 138 S N -1.948 113.849 115.700 0.163 0.000 2.631 138 S HA -0.054 4.416 4.470 0.000 0.000 0.217 138 S C 0.607 175.448 174.600 0.402 0.000 0.958 138 S CA -0.397 57.932 58.200 0.216 0.000 0.920 138 S CB -1.327 61.955 63.200 0.137 0.000 0.776 138 S HN 0.228 nan 8.310 nan 0.000 0.517 139 H N 0.753 119.974 119.070 0.252 0.000 2.800 139 H HA 0.488 5.044 4.556 -0.000 0.000 0.291 139 H C 0.885 176.312 175.328 0.166 0.000 1.076 139 H CA -0.245 55.938 56.048 0.225 0.000 1.452 139 H CB 0.938 30.768 29.762 0.113 0.000 1.461 139 H HN -0.015 nan 8.280 nan 0.000 0.488 140 V N 4.502 124.330 119.914 -0.145 0.000 2.283 140 V HA 0.079 4.199 4.120 0.000 0.000 0.239 140 V C 0.711 176.745 176.094 -0.100 0.000 1.035 140 V CA 1.312 63.585 62.300 -0.044 0.000 1.018 140 V CB -0.389 31.443 31.823 0.015 0.000 0.658 140 V HN 0.778 nan 8.190 nan 0.000 0.459 141 R N 0.598 120.938 120.500 -0.267 0.000 2.736 141 R HA 0.220 4.560 4.340 0.000 0.000 0.250 141 R C -1.698 174.561 176.300 -0.067 0.000 1.098 141 R CA -0.364 55.683 56.100 -0.088 0.000 0.978 141 R CB 1.158 31.454 30.300 -0.007 0.000 1.263 141 R HN 0.508 nan 8.270 nan 0.000 0.460 142 E N 3.204 123.475 120.200 0.119 0.000 2.035 142 E HA 0.335 4.685 4.350 0.000 0.000 0.271 142 E C -0.740 175.969 176.600 0.182 0.000 0.953 142 E CA -0.891 55.624 56.400 0.191 0.000 0.777 142 E CB 1.272 31.143 29.700 0.285 0.000 1.104 142 E HN 0.570 nan 8.360 nan 0.000 0.408 143 S N 2.422 118.182 115.700 0.099 0.000 2.576 143 S HA 0.114 4.584 4.470 0.000 0.000 0.272 143 S C 0.582 175.264 174.600 0.138 0.000 1.352 143 S CA -0.729 57.456 58.200 -0.025 0.000 1.021 143 S CB 0.932 63.889 63.200 -0.405 0.000 0.887 143 S HN 0.694 nan 8.310 nan 0.000 0.542 144 S N 0.881 116.632 115.700 0.085 0.000 2.669 144 S HA 0.365 4.835 4.470 0.000 0.000 0.270 144 S C 1.006 175.703 174.600 0.161 0.000 1.225 144 S CA -0.943 57.366 58.200 0.181 0.000 0.991 144 S CB 0.063 63.332 63.200 0.115 0.000 0.987 144 S HN 0.613 nan 8.310 nan 0.000 0.552 145 L N 1.379 122.663 121.223 0.102 0.000 2.109 145 L HA -0.075 4.265 4.340 0.000 0.000 0.207 145 L C 3.034 179.874 176.870 -0.050 0.000 1.086 145 L CA 1.293 56.142 54.840 0.016 0.000 0.760 145 L CB -0.964 40.998 42.059 -0.162 0.000 0.910 145 L HN 0.945 nan 8.230 nan 0.000 0.437 146 S N -0.100 115.569 115.700 -0.052 0.000 2.353 146 S HA -0.270 4.200 4.470 0.000 0.000 0.222 146 S C 1.752 176.303 174.600 -0.081 0.000 1.035 146 S CA 1.461 59.611 58.200 -0.084 0.000 1.025 146 S CB -0.543 62.629 63.200 -0.045 0.000 0.902 146 S HN 0.430 nan 8.310 nan 0.000 0.440 147 E N 0.492 120.651 120.200 -0.068 0.000 2.097 147 E HA -0.146 4.204 4.350 0.000 0.000 0.196 147 E C 1.721 178.240 176.600 -0.134 0.000 1.000 147 E CA 1.599 57.922 56.400 -0.127 0.000 0.804 147 E CB -0.253 29.330 29.700 -0.196 0.000 0.740 147 E HN 0.721 nan 8.360 nan 0.000 0.454 148 W N 0.904 122.166 121.300 -0.064 0.000 2.381 148 W HA -0.148 4.512 4.660 -0.000 0.000 0.301 148 W C 2.485 178.897 176.519 -0.179 0.000 1.205 148 W CA 0.753 58.062 57.345 -0.060 0.000 1.285 148 W CB 0.004 29.402 29.460 -0.103 0.000 1.133 148 W HN 0.098 nan 8.180 nan 0.000 0.521 149 Q N 0.176 119.862 119.800 -0.190 0.000 2.050 149 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 149 Q C 1.538 177.514 176.000 -0.040 0.000 0.980 149 Q CA 1.114 56.683 55.803 -0.391 0.000 0.840 149 Q CB -0.639 27.715 28.738 -0.641 0.000 0.898 149 Q HN 0.174 nan 8.270 nan 0.000 0.424 153 S N 0.573 116.456 115.700 0.305 0.000 2.399 153 S HA -0.048 4.422 4.470 0.000 0.000 0.231 153 S C 2.081 176.753 174.600 0.118 0.000 1.022 153 S CA 1.406 59.711 58.200 0.174 0.000 0.983 153 S CB -0.346 62.920 63.200 0.111 0.000 0.803 153 S HN 0.354 nan 8.310 nan 0.000 0.480 154 A N 1.104 123.993 122.820 0.115 0.000 2.121 154 A HA 0.073 4.393 4.320 0.000 0.000 0.218 154 A C 1.398 179.018 177.584 0.058 0.000 1.154 154 A CA 0.953 53.034 52.037 0.074 0.000 0.679 154 A CB -0.204 18.837 19.000 0.067 0.000 0.795 154 A HN 0.599 nan 8.150 nan 0.000 0.458 155 N N -0.204 118.535 118.700 0.065 0.000 2.416 155 N HA 0.173 4.913 4.740 0.000 0.000 0.267 155 N C -0.818 174.696 175.510 0.007 0.000 1.294 155 N CA -0.079 52.982 53.050 0.018 0.000 0.891 155 N CB 0.902 39.380 38.487 -0.015 0.000 1.238 155 N HN 0.221 nan 8.380 nan 0.000 0.508 156 Q N 0.242 120.064 119.800 0.037 0.000 2.451 156 Q HA -0.140 4.200 4.340 0.000 0.000 0.305 156 Q C -0.952 175.069 176.000 0.036 0.000 1.345 156 Q CA 0.862 56.687 55.803 0.038 0.000 0.854 156 Q CB -1.661 27.088 28.738 0.019 0.000 1.162 156 Q HN 0.503 nan 8.270 nan 0.000 0.440 157 L N -0.499 120.765 121.223 0.068 0.000 2.356 157 L HA 0.775 5.115 4.340 0.000 0.000 0.277 157 L C 0.004 177.031 176.870 0.262 0.000 0.996 157 L CA -0.958 53.925 54.840 0.071 0.000 0.822 157 L CB 1.823 43.773 42.059 -0.180 0.000 1.256 157 L HN 0.218 nan 8.230 nan 0.000 0.413 158 A N 3.642 126.609 122.820 0.244 0.000 2.279 158 A HA 0.330 4.650 4.320 0.000 0.000 0.306 158 A C -1.063 176.748 177.584 0.377 0.000 1.300 158 A CA -0.192 52.003 52.037 0.264 0.000 0.925 158 A CB 0.001 19.097 19.000 0.159 0.000 1.152 158 A HN 0.591 nan 8.150 nan 0.000 0.544 159 Y N 2.214 122.678 120.300 0.274 0.000 2.308 159 Y HA 0.512 5.062 4.550 -0.000 0.000 0.329 159 Y C 0.117 176.051 175.900 0.056 0.000 1.111 159 Y CA -0.082 58.132 58.100 0.189 0.000 1.179 159 Y CB 0.921 39.380 38.460 -0.000 0.000 1.201 159 Y HN 0.705 nan 8.280 nan 0.000 0.483 160 Q N 4.912 124.451 119.800 -0.433 0.000 2.271 160 Q HA 0.208 4.548 4.340 0.000 0.000 0.268 160 Q C -2.024 173.596 176.000 -0.633 0.000 1.021 160 Q CA -0.949 54.652 55.803 -0.336 0.000 0.802 160 Q CB 1.305 29.969 28.738 -0.124 0.000 1.282 160 Q HN 0.805 nan 8.270 nan 0.000 0.431 161 D N 5.382 125.500 120.400 -0.470 0.000 2.411 161 D HA 0.102 4.742 4.640 0.000 0.000 0.225 161 D C 0.789 176.996 176.300 -0.156 0.000 1.156 161 D CA -0.299 53.493 54.000 -0.347 0.000 0.874 161 D CB 0.633 41.333 40.800 -0.166 0.000 1.034 161 D HN 0.564 nan 8.370 nan 0.000 0.502 162 I N 1.894 122.379 120.570 -0.142 0.000 2.202 162 I HA -0.062 4.108 4.170 0.000 0.000 0.242 162 I C 1.053 177.175 176.117 0.009 0.000 1.091 162 I CA 1.238 62.501 61.300 -0.061 0.000 1.368 162 I CB -1.154 36.810 38.000 -0.061 0.000 1.058 162 I HN 0.634 nan 8.210 nan 0.000 0.410 163 Q N 0.555 120.400 119.800 0.075 0.000 2.443 163 Q HA 0.239 4.579 4.340 0.000 0.000 0.258 163 Q C -1.279 174.933 176.000 0.354 0.000 0.967 163 Q CA -0.539 55.373 55.803 0.181 0.000 0.951 163 Q CB 2.128 30.971 28.738 0.176 0.000 1.459 163 Q HN 0.147 nan 8.270 nan 0.000 0.415 164 K N 1.639 122.220 120.400 0.301 0.000 2.179 164 K HA 0.674 4.994 4.320 0.000 0.000 0.238 164 K C -0.946 175.991 176.600 0.560 0.000 1.033 164 K CA -0.126 56.351 56.287 0.316 0.000 0.926 164 K CB 0.699 33.320 32.500 0.200 0.000 1.151 164 K HN 0.692 nan 8.250 nan 0.000 0.492 165 W N -1.330 120.051 121.300 0.136 0.000 3.710 165 W HA 0.201 4.861 4.660 -0.000 0.000 0.288 165 W C -2.005 174.558 176.519 0.074 0.000 1.151 165 W CA -0.835 56.557 57.345 0.080 0.000 1.121 165 W CB -0.390 29.100 29.460 0.050 0.000 1.288 165 W HN 0.211 nan 8.180 nan 0.000 0.569 166 N N 2.242 121.038 118.700 0.159 0.000 2.513 166 N HA 0.370 5.110 4.740 0.000 0.000 0.268 166 N C -1.116 174.458 175.510 0.106 0.000 1.180 166 N CA -0.258 52.818 53.050 0.043 0.000 0.948 166 N CB 1.190 39.705 38.487 0.046 0.000 1.083 166 N HN 0.608 nan 8.380 nan 0.000 0.455 167 L N 5.330 126.552 121.223 -0.002 0.000 2.264 167 L HA 0.465 4.805 4.340 0.000 0.000 0.287 167 L C -2.323 174.521 176.870 -0.043 0.000 1.039 167 L CA -1.920 52.948 54.840 0.048 0.000 0.829 167 L CB 1.130 43.181 42.059 -0.013 0.000 1.211 167 L HN 0.411 nan 8.230 nan 0.000 0.427 168 P HA 0.315 nan 4.420 nan 0.000 0.275 168 P C -0.985 176.167 177.300 -0.247 0.000 1.227 168 P CA -0.119 62.903 63.100 -0.130 0.000 0.781 168 P CB 0.992 32.649 31.700 -0.071 0.000 0.906 169 I N 2.309 122.593 120.570 -0.476 0.000 2.545 169 I HA 0.209 4.379 4.170 0.000 0.000 0.292 169 I C -0.169 175.643 176.117 -0.507 0.000 1.040 169 I CA -0.428 60.485 61.300 -0.645 0.000 1.068 169 I CB 1.998 39.185 38.000 -1.354 0.000 1.251 169 I HN 0.134 nan 8.210 nan 0.000 0.424 170 Q N 5.846 125.487 119.800 -0.266 0.000 2.421 170 Q HA 0.128 4.468 4.340 0.000 0.000 0.242 170 Q C 0.625 176.605 176.000 -0.034 0.000 1.024 170 Q CA -0.328 55.403 55.803 -0.120 0.000 0.891 170 Q CB 0.658 29.362 28.738 -0.057 0.000 1.222 170 Q HN 0.750 nan 8.270 nan 0.000 0.483 171 Y N 3.978 124.214 120.300 -0.107 0.000 2.096 171 Y HA -0.416 4.134 4.550 0.000 0.000 0.276 171 Y C 1.352 177.379 175.900 0.211 0.000 1.209 171 Y CA 2.690 60.846 58.100 0.094 0.000 1.137 171 Y CB 0.294 38.835 38.460 0.135 0.000 0.956 171 Y HN 0.597 nan 8.280 nan 0.000 0.506 172 D N -1.024 119.422 120.400 0.078 0.000 2.123 172 D HA -0.198 4.442 4.640 0.000 0.000 0.196 172 D C 2.418 178.661 176.300 -0.096 0.000 0.992 172 D CA 1.708 55.696 54.000 -0.021 0.000 0.833 172 D CB -0.312 40.553 40.800 0.108 0.000 0.954 172 D HN 0.369 nan 8.370 nan 0.000 0.455 173 S N -1.385 114.295 115.700 -0.033 0.000 2.362 173 S HA -0.123 4.347 4.470 0.000 0.000 0.221 173 S C 1.756 176.342 174.600 -0.024 0.000 1.032 173 S CA 0.884 59.063 58.200 -0.034 0.000 0.973 173 S CB -0.689 62.498 63.200 -0.021 0.000 0.849 173 S HN 0.530 nan 8.310 nan 0.000 0.465 174 W N 2.303 123.479 121.300 -0.207 0.000 2.275 174 W HA -0.238 4.422 4.660 0.000 0.000 0.321 174 W C 1.778 178.170 176.519 -0.211 0.000 1.269 174 W CA 1.882 59.108 57.345 -0.198 0.000 1.274 174 W CB -0.541 28.798 29.460 -0.202 0.000 1.141 174 W HN 0.256 nan 8.180 nan 0.000 0.493 175 I N 0.551 120.971 120.570 -0.251 0.000 2.113 175 I HA -0.315 3.855 4.170 0.000 0.000 0.238 175 I C 2.382 178.333 176.117 -0.277 0.000 1.070 175 I CA 2.035 63.106 61.300 -0.382 0.000 1.332 175 I CB -1.366 36.406 38.000 -0.380 0.000 1.044 175 I HN 0.032 nan 8.210 nan 0.000 0.402 176 K N 0.467 120.756 120.400 -0.185 0.000 2.015 176 K HA -0.243 4.077 4.320 0.000 0.000 0.220 176 K C 2.159 178.671 176.600 -0.146 0.000 1.055 176 K CA 2.054 58.261 56.287 -0.133 0.000 0.951 176 K CB -0.204 32.241 32.500 -0.092 0.000 0.725 176 K HN 0.234 nan 8.250 nan 0.000 0.449 177 R N -0.941 119.468 120.500 -0.150 0.000 2.117 177 R HA -0.128 4.212 4.340 0.000 0.000 0.243 177 R C 2.368 178.564 176.300 -0.173 0.000 1.143 177 R CA 1.423 57.441 56.100 -0.138 0.000 0.968 177 R CB -0.478 29.751 30.300 -0.119 0.000 0.863 177 R HN 0.382 nan 8.270 nan 0.000 0.444 178 G N -0.736 107.899 108.800 -0.275 0.000 2.650 178 G HA2 0.069 4.029 3.960 0.000 0.000 0.214 178 G HA3 0.069 4.029 3.960 0.000 0.000 0.214 178 G C 1.015 175.784 174.900 -0.219 0.000 1.136 178 G CA 0.519 45.437 45.100 -0.303 0.000 0.789 178 G HN 0.490 nan 8.290 nan 0.000 0.536 179 G N -0.093 108.597 108.800 -0.184 0.000 2.189 179 G HA2 -0.277 3.683 3.960 0.000 0.000 0.267 179 G HA3 -0.277 3.683 3.960 0.000 0.000 0.267 179 G C 0.751 175.576 174.900 -0.125 0.000 0.975 179 G CA 1.234 46.257 45.100 -0.130 0.000 0.644 179 G HN 1.471 nan 8.290 nan 0.000 0.537 180 T N 0.335 114.791 114.554 -0.164 0.000 2.939 180 T HA 0.448 4.798 4.350 0.000 0.000 0.319 180 T C -1.360 173.284 174.700 -0.094 0.000 1.082 180 T CA -0.120 61.896 62.100 -0.141 0.000 1.133 180 T CB 1.046 69.804 68.868 -0.182 0.000 1.019 180 T HN 0.237 nan 8.240 nan 0.000 0.548 181 P HA 0.386 nan 4.420 nan 0.000 0.274 181 P C 0.614 177.892 177.300 -0.036 0.000 1.237 181 P CA -0.609 62.462 63.100 -0.048 0.000 0.793 181 P CB 0.320 31.996 31.700 -0.040 0.000 0.977 182 A N 0.992 123.799 122.820 -0.021 0.000 2.121 182 A HA -0.183 4.137 4.320 0.000 0.000 0.218 182 A C 1.852 179.432 177.584 -0.006 0.000 1.154 182 A CA 1.772 53.806 52.037 -0.005 0.000 0.679 182 A CB -1.205 17.796 19.000 0.001 0.000 0.795 182 A HN 0.635 nan 8.150 nan 0.000 0.458 183 D N 0.001 120.392 120.400 -0.015 0.000 2.081 183 D HA -0.187 4.453 4.640 0.000 0.000 0.194 183 D C 2.172 178.458 176.300 -0.024 0.000 0.986 183 D CA 1.498 55.488 54.000 -0.017 0.000 0.837 183 D CB -0.158 40.630 40.800 -0.019 0.000 0.985 183 D HN 0.258 nan 8.370 nan 0.000 0.448 184 R N 0.300 120.778 120.500 -0.037 0.000 2.096 184 R HA -0.167 4.173 4.340 0.000 0.000 0.240 184 R C 2.431 178.707 176.300 -0.039 0.000 1.139 184 R CA 1.365 57.432 56.100 -0.055 0.000 0.952 184 R CB -0.787 29.468 30.300 -0.077 0.000 0.854 184 R HN 0.525 nan 8.270 nan 0.000 0.436 185 E N 0.852 121.043 120.200 -0.014 0.000 2.097 185 E HA -0.209 4.141 4.350 0.000 0.000 0.196 185 E C 1.701 178.332 176.600 0.051 0.000 1.000 185 E CA 1.287 57.715 56.400 0.046 0.000 0.804 185 E CB 0.178 29.918 29.700 0.066 0.000 0.740 185 E HN 0.069 nan 8.360 nan 0.000 0.454 186 K N 0.252 120.662 120.400 0.017 0.000 2.147 186 K HA -0.161 4.159 4.320 0.000 0.000 0.205 186 K C 2.139 178.726 176.600 -0.023 0.000 1.049 186 K CA 1.187 57.475 56.287 0.002 0.000 0.936 186 K CB -0.157 32.340 32.500 -0.005 0.000 0.722 186 K HN 0.341 nan 8.250 nan 0.000 0.446 187 Q N 0.242 120.020 119.800 -0.037 0.000 2.049 187 Q HA 0.026 4.366 4.340 0.000 0.000 0.198 187 Q C 2.246 178.193 176.000 -0.088 0.000 0.971 187 Q CA 0.757 56.518 55.803 -0.070 0.000 0.833 187 Q CB -0.080 28.604 28.738 -0.090 0.000 0.896 187 Q HN 0.207 nan 8.270 nan 0.000 0.434 188 I N 0.685 121.212 120.570 -0.071 0.000 2.113 188 I HA -0.375 3.795 4.170 0.000 0.000 0.242 188 I C 2.089 178.217 176.117 0.019 0.000 1.057 188 I CA 1.527 62.824 61.300 -0.006 0.000 1.314 188 I CB -0.256 37.834 38.000 0.149 0.000 1.022 188 I HN 0.239 nan 8.210 nan 0.000 0.408 189 I N -0.217 120.358 120.570 0.009 0.000 2.315 189 I HA -0.247 3.923 4.170 0.000 0.000 0.248 189 I C 2.460 178.524 176.117 -0.088 0.000 1.117 189 I CA 1.428 62.696 61.300 -0.053 0.000 1.404 189 I CB -0.547 37.426 38.000 -0.045 0.000 1.071 189 I HN 0.223 nan 8.210 nan 0.000 0.419 190 T N -1.011 113.473 114.554 -0.117 0.000 2.746 190 T HA -0.262 4.088 4.350 0.000 0.000 0.267 190 T C 1.884 176.433 174.700 -0.252 0.000 1.039 190 T CA 1.787 63.721 62.100 -0.276 0.000 1.142 190 T CB -0.442 68.267 68.868 -0.264 0.000 0.866 190 T HN 0.370 nan 8.240 nan 0.000 0.444 191 H N 1.348 120.286 119.070 -0.218 0.000 2.267 191 H HA 0.010 4.566 4.556 0.000 0.000 0.297 191 H C 2.011 177.298 175.328 -0.068 0.000 1.080 191 H CA 1.522 57.455 56.048 -0.191 0.000 1.278 191 H CB -0.677 28.890 29.762 -0.325 0.000 1.365 191 H HN 0.252 nan 8.280 nan 0.000 0.489 192 L N -0.323 120.851 121.223 -0.083 0.000 2.131 192 L HA -0.151 4.189 4.340 0.000 0.000 0.210 192 L C 2.072 178.961 176.870 0.032 0.000 1.092 192 L CA 1.590 56.415 54.840 -0.025 0.000 0.759 192 L CB -0.407 41.603 42.059 -0.082 0.000 0.903 192 L HN 0.381 nan 8.230 nan 0.000 0.435 193 N N -1.404 117.310 118.700 0.024 0.000 2.396 193 N HA -0.115 4.625 4.740 0.000 0.000 0.180 193 N C 0.858 176.588 175.510 0.368 0.000 1.028 193 N CA 0.371 53.504 53.050 0.138 0.000 0.893 193 N CB 0.137 38.699 38.487 0.126 0.000 0.967 193 N HN 0.333 nan 8.380 nan 0.000 0.440 194 H N -0.268 118.818 119.070 0.027 0.000 2.505 194 H HA 0.392 4.948 4.556 0.000 0.000 0.286 194 H C -0.013 175.348 175.328 0.054 0.000 1.072 194 H CA -0.978 55.093 56.048 0.038 0.000 1.141 194 H CB -0.366 29.428 29.762 0.055 0.000 1.550 194 H HN 0.088 nan 8.280 nan 0.000 0.547 195 A N 1.438 124.360 122.820 0.170 0.000 2.587 195 A HA 0.208 4.528 4.320 0.000 0.000 0.235 195 A C 0.995 178.558 177.584 -0.034 0.000 1.044 195 A CA 0.344 52.410 52.037 0.048 0.000 0.754 195 A CB -0.043 18.908 19.000 -0.081 0.000 0.968 195 A HN 0.511 nan 8.150 nan 0.000 0.509 196 S N 2.004 117.651 115.700 -0.089 0.000 2.587 196 S HA 0.062 4.532 4.470 0.000 0.000 0.260 196 S C 0.479 175.009 174.600 -0.116 0.000 1.353 196 S CA 0.229 58.381 58.200 -0.080 0.000 0.995 196 S CB 0.425 63.579 63.200 -0.076 0.000 0.912 196 S HN 0.654 nan 8.310 nan 0.000 0.568 197 D N 1.334 121.682 120.400 -0.087 0.000 2.104 197 D HA -0.099 4.541 4.640 0.000 0.000 0.194 197 D C 1.839 178.066 176.300 -0.121 0.000 0.994 197 D CA 1.714 55.661 54.000 -0.089 0.000 0.830 197 D CB -0.624 40.136 40.800 -0.066 0.000 0.959 197 D HN 0.740 nan 8.370 nan 0.000 0.452 198 E N 0.893 121.018 120.200 -0.125 0.000 2.171 198 E HA -0.129 4.221 4.350 0.000 0.000 0.197 198 E C 1.956 178.416 176.600 -0.234 0.000 0.997 198 E CA 1.288 57.597 56.400 -0.151 0.000 0.810 198 E CB -0.329 29.299 29.700 -0.120 0.000 0.738 198 E HN 0.306 nan 8.360 nan 0.000 0.467 199 A N 1.278 123.931 122.820 -0.279 0.000 1.855 199 A HA -0.139 4.181 4.320 0.000 0.000 0.213 199 A C 2.092 179.482 177.584 -0.323 0.000 1.195 199 A CA 1.504 53.280 52.037 -0.434 0.000 0.610 199 A CB -0.453 18.054 19.000 -0.822 0.000 0.837 199 A HN 0.287 nan 8.150 nan 0.000 0.444 200 R N -0.466 119.890 120.500 -0.240 0.000 2.237 200 R HA -0.070 4.270 4.340 0.000 0.000 0.219 200 R C 1.477 177.712 176.300 -0.108 0.000 1.080 200 R CA 1.431 57.457 56.100 -0.123 0.000 0.995 200 R CB -0.435 29.817 30.300 -0.080 0.000 0.875 200 R HN 0.498 nan 8.270 nan 0.000 0.462 201 D N 0.820 121.126 120.400 -0.156 0.000 2.106 201 D HA -0.081 4.559 4.640 0.000 0.000 0.203 201 D C 1.237 177.408 176.300 -0.215 0.000 0.977 201 D CA 1.556 55.466 54.000 -0.150 0.000 0.844 201 D CB -0.015 40.700 40.800 -0.142 0.000 1.002 201 D HN 0.152 nan 8.370 nan 0.000 0.461 202 T N -0.364 113.967 114.554 -0.373 0.000 2.881 202 T HA -0.104 4.246 4.350 0.000 0.000 0.270 202 T C 0.764 175.048 174.700 -0.692 0.000 1.068 202 T CA 0.808 62.551 62.100 -0.596 0.000 1.131 202 T CB -0.142 68.177 68.868 -0.914 0.000 0.871 202 T HN 0.115 nan 8.240 nan 0.000 0.479 203 F N -0.376 119.507 119.950 -0.112 0.000 2.735 203 F HA 0.345 4.872 4.527 0.000 0.000 0.304 203 F C 0.829 176.631 175.800 0.002 0.000 1.119 203 F CA -1.540 56.429 58.000 -0.051 0.000 1.280 203 F CB -0.716 38.246 39.000 -0.063 0.000 0.994 203 F HN 0.028 nan 8.300 nan 0.000 0.520 204 C N 1.431 120.773 119.300 0.070 0.000 4.165 204 C HA -0.256 4.204 4.460 0.000 0.000 0.299 204 C C 1.060 176.106 174.990 0.094 0.000 1.445 204 C CA -0.996 58.056 59.018 0.057 0.000 2.029 204 C CB -3.309 24.462 27.740 0.050 0.000 1.288 204 C HN 0.353 nan 8.230 nan 0.000 0.752 205 I N 1.330 121.959 120.570 0.098 0.000 2.752 205 I HA 0.078 4.248 4.170 0.000 0.000 0.286 205 I C 0.838 176.982 176.117 0.046 0.000 1.180 205 I CA 1.409 62.764 61.300 0.093 0.000 1.404 205 I CB 0.271 38.302 38.000 0.051 0.000 1.389 205 I HN 0.370 nan 8.210 nan 0.000 0.549 206 T N 8.049 122.632 114.554 0.048 0.000 2.812 206 T HA 0.658 5.008 4.350 0.000 0.000 0.282 206 T C -0.233 174.472 174.700 0.007 0.000 0.990 206 T CA -0.527 61.585 62.100 0.019 0.000 0.960 206 T CB 1.190 70.066 68.868 0.014 0.000 0.948 206 T HN 0.283 nan 8.240 nan 0.000 0.438 207 L N 2.808 124.027 121.223 -0.007 0.000 2.354 207 L HA 0.578 4.918 4.340 0.000 0.000 0.264 207 L C 0.136 176.995 176.870 -0.019 0.000 1.008 207 L CA -1.347 53.477 54.840 -0.026 0.000 0.819 207 L CB 1.679 43.720 42.059 -0.030 0.000 1.339 207 L HN 0.425 nan 8.230 nan 0.000 0.420 208 N N 0.802 119.487 118.700 -0.024 0.000 2.503 208 N HA 0.024 4.764 4.740 0.000 0.000 0.267 208 N C 0.510 176.013 175.510 -0.011 0.000 1.214 208 N CA 0.013 53.056 53.050 -0.012 0.000 0.959 208 N CB 1.330 39.812 38.487 -0.009 0.000 1.142 208 N HN 0.641 nan 8.380 nan 0.000 0.455 209 Q N 1.184 120.981 119.800 -0.005 0.000 2.368 209 Q HA -0.153 4.187 4.340 0.000 0.000 0.210 209 Q C 0.696 176.695 176.000 -0.002 0.000 0.982 209 Q CA 1.225 57.026 55.803 -0.003 0.000 0.884 209 Q CB -0.063 28.675 28.738 -0.001 0.000 0.933 209 Q HN 0.658 nan 8.270 nan 0.000 0.460 210 N N -2.082 116.616 118.700 -0.003 0.000 2.461 210 N HA 0.040 4.780 4.740 0.000 0.000 0.188 210 N C 0.976 176.485 175.510 -0.003 0.000 1.134 210 N CA 0.407 53.457 53.050 -0.000 0.000 0.878 210 N CB 0.487 38.975 38.487 0.002 0.000 0.972 210 N HN 0.256 nan 8.380 nan 0.000 0.456 211 G N 0.545 109.339 108.800 -0.010 0.000 2.213 211 G HA2 -0.326 3.634 3.960 0.000 0.000 0.236 211 G HA3 -0.326 3.634 3.960 0.000 0.000 0.236 211 G C -0.001 174.868 174.900 -0.052 0.000 0.991 211 G CA -0.037 45.053 45.100 -0.016 0.000 0.629 211 G HN 0.499 nan 8.290 nan 0.000 0.517 212 Q N 2.181 121.949 119.800 -0.053 0.000 2.271 212 Q HA 0.501 4.841 4.340 0.000 0.000 0.273 212 Q C -2.330 173.579 176.000 -0.152 0.000 1.051 212 Q CA -1.591 54.158 55.803 -0.088 0.000 0.901 212 Q CB 0.833 29.552 28.738 -0.033 0.000 1.174 212 Q HN 0.316 nan 8.270 nan 0.000 0.385 213 P HA 0.068 nan 4.420 nan 0.000 0.281 213 P C -0.258 176.926 177.300 -0.193 0.000 1.252 213 P CA -0.216 62.662 63.100 -0.370 0.000 0.778 213 P CB 0.849 32.094 31.700 -0.759 0.000 0.895 214 I N 1.110 121.657 120.570 -0.039 0.000 2.270 214 I HA -0.016 4.154 4.170 0.000 0.000 0.239 214 I C 1.148 177.325 176.117 0.100 0.000 1.080 214 I CA 1.672 63.000 61.300 0.048 0.000 1.383 214 I CB -0.681 37.333 38.000 0.024 0.000 1.097 214 I HN 0.472 nan 8.210 nan 0.000 0.420 215 S N -0.836 114.906 115.700 0.071 0.000 2.587 215 S HA 0.697 5.167 4.470 0.000 0.000 0.269 215 S C -0.801 173.852 174.600 0.088 0.000 1.154 215 S CA -0.908 57.300 58.200 0.013 0.000 0.824 215 S CB 1.484 64.654 63.200 -0.049 0.000 1.118 215 S HN 0.191 nan 8.310 nan 0.000 0.462 216 F N -1.785 118.108 119.950 -0.094 0.000 3.016 216 F HA 0.918 5.445 4.527 -0.000 0.000 0.324 216 F C -1.478 174.258 175.800 -0.107 0.000 1.196 216 F CA -1.226 56.719 58.000 -0.093 0.000 0.929 216 F CB 0.565 39.495 39.000 -0.118 0.000 1.440 216 F HN 0.805 nan 8.300 nan 0.000 0.505 217 C N 1.894 121.333 119.300 0.233 0.000 2.609 217 C HA 0.783 5.243 4.460 0.000 0.000 0.313 217 C C -0.791 174.323 174.990 0.207 0.000 1.175 217 C CA -0.508 58.562 59.018 0.087 0.000 1.434 217 C CB 1.186 28.977 27.740 0.084 0.000 2.005 217 C HN 0.618 nan 8.230 nan 0.000 0.471 218 L N 2.915 124.148 121.223 0.018 0.000 2.400 218 L HA 0.568 4.908 4.340 0.000 0.000 0.264 218 L C 0.135 176.962 176.870 -0.071 0.000 1.061 218 L CA -0.135 54.696 54.840 -0.016 0.000 0.799 218 L CB 0.701 42.613 42.059 -0.244 0.000 1.240 218 L HN 0.470 nan 8.230 nan 0.000 0.461 219 K N 1.697 121.999 120.400 -0.163 0.000 2.299 219 K HA 0.622 4.942 4.320 0.000 0.000 0.268 219 K C -0.460 175.892 176.600 -0.414 0.000 1.075 219 K CA -0.219 55.827 56.287 -0.402 0.000 0.936 219 K CB 0.928 32.948 32.500 -0.801 0.000 1.228 219 K HN 0.625 nan 8.250 nan 0.000 0.454 220 A N 3.753 126.292 122.820 -0.468 0.000 2.264 220 A HA 0.824 5.144 4.320 0.000 0.000 0.304 220 A C -0.314 176.854 177.584 -0.693 0.000 1.100 220 A CA -0.643 50.977 52.037 -0.694 0.000 0.839 220 A CB 0.740 18.870 19.000 -1.451 0.000 1.121 220 A HN 0.796 nan 8.150 nan 0.000 0.496 221 I N -0.715 119.470 120.570 -0.643 0.000 3.021 221 I HA 0.470 4.640 4.170 0.000 0.000 0.305 221 I C -2.254 173.801 176.117 -0.103 0.000 1.434 221 I CA -0.859 60.286 61.300 -0.259 0.000 0.969 221 I CB 2.165 40.091 38.000 -0.123 0.000 1.328 221 I HN 0.626 nan 8.210 nan 0.000 0.486 222 L N 6.348 127.609 121.223 0.064 0.000 2.427 222 L HA 0.610 4.950 4.340 0.000 0.000 0.264 222 L C -1.462 175.287 176.870 -0.201 0.000 0.989 222 L CA -0.098 54.724 54.840 -0.029 0.000 0.865 222 L CB 0.990 43.111 42.059 0.104 0.000 1.209 222 L HN 0.361 nan 8.230 nan 0.000 0.430 223 I N 3.541 123.882 120.570 -0.380 0.000 2.472 223 I HA 0.394 4.564 4.170 0.000 0.000 0.290 223 I C 0.167 176.054 176.117 -0.384 0.000 1.016 223 I CA -0.049 60.933 61.300 -0.530 0.000 1.348 223 I CB 1.245 38.789 38.000 -0.759 0.000 1.417 223 I HN 0.633 nan 8.210 nan 0.000 0.521 224 Q N 4.024 123.642 119.800 -0.304 0.000 2.337 224 Q HA 0.669 5.009 4.340 0.000 0.000 0.266 224 Q C -0.879 175.154 176.000 0.056 0.000 1.023 224 Q CA -0.746 54.982 55.803 -0.125 0.000 0.829 224 Q CB 2.204 30.892 28.738 -0.084 0.000 1.306 224 Q HN 0.874 nan 8.270 nan 0.000 0.449 225 G N 3.433 112.372 108.800 0.232 0.000 2.482 225 G HA2 0.678 4.638 3.960 0.000 0.000 0.317 225 G HA3 0.678 4.638 3.960 0.000 0.000 0.317 225 G C -1.076 173.932 174.900 0.180 0.000 1.241 225 G CA -0.521 44.797 45.100 0.363 0.000 0.967 225 G HN 0.637 nan 8.290 nan 0.000 0.482 226 I N 1.100 121.754 120.570 0.141 0.000 2.499 226 I HA 0.296 4.466 4.170 0.000 0.000 0.288 226 I C -0.013 176.138 176.117 0.056 0.000 1.048 226 I CA -0.815 60.535 61.300 0.082 0.000 1.062 226 I CB 2.510 40.554 38.000 0.073 0.000 1.238 226 I HN 0.316 nan 8.210 nan 0.000 0.426 227 K N 6.833 127.247 120.400 0.023 0.000 2.315 227 K HA 0.243 4.563 4.320 0.000 0.000 0.291 227 K C -0.056 176.554 176.600 0.017 0.000 1.074 227 K CA -0.318 55.971 56.287 0.004 0.000 0.936 227 K CB 0.414 32.903 32.500 -0.019 0.000 1.049 227 K HN 0.532 nan 8.250 nan 0.000 0.471 228 R N 2.677 123.193 120.500 0.027 0.000 2.449 228 R HA 0.436 4.776 4.340 0.000 0.000 0.130 228 R C 0.022 176.335 176.300 0.021 0.000 1.404 228 R CA -0.319 55.798 56.100 0.029 0.000 1.271 228 R CB -0.147 30.179 30.300 0.043 0.000 1.431 228 R HN 0.617 nan 8.270 nan 0.000 0.477 229 E N -1.388 118.828 120.200 0.026 0.000 2.446 229 E HA 0.646 4.996 4.350 0.000 0.000 0.276 229 E C -0.726 175.888 176.600 0.023 0.000 0.969 229 E CA -0.852 55.560 56.400 0.020 0.000 0.800 229 E CB 2.587 32.297 29.700 0.016 0.000 1.341 229 E HN 0.585 nan 8.360 nan 0.000 0.460 230 G N 0.000 108.811 108.800 0.018 0.000 5.446 230 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 230 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 230 G CA 0.000 45.111 45.100 0.019 0.000 0.502 230 G HN 0.000 nan 8.290 nan 0.000 0.925