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 1xxl_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 0.000 175.501 175.328 0.288 0.000 0.993 -3 H CA 0.000 56.171 56.048 0.205 0.000 1.023 -3 H CB 0.000 29.956 29.762 0.324 0.000 1.292 -2 H N -0.427 118.735 119.070 0.153 0.000 2.423 -2 H HA -0.106 4.450 4.556 0.000 0.000 0.297 -2 H C 2.225 177.597 175.328 0.072 0.000 1.075 -2 H CA 0.916 57.024 56.048 0.100 0.000 1.342 -2 H CB 0.869 30.665 29.762 0.057 0.000 1.395 -2 H HN 0.466 nan 8.280 nan 0.000 0.530 -1 H N 1.163 120.301 119.070 0.113 0.000 2.321 -1 H HA -0.121 4.435 4.556 0.000 0.000 0.300 -1 H C 2.277 177.541 175.328 -0.107 0.000 1.087 -1 H CA 1.784 57.788 56.048 -0.073 0.000 1.319 -1 H CB 0.295 29.917 29.762 -0.233 0.000 1.379 -1 H HN 0.371 nan 8.280 nan 0.000 0.501 0 S N 0.847 116.490 115.700 -0.095 0.000 2.383 0 S HA -0.136 4.334 4.470 0.000 0.000 0.227 0 S C 2.300 176.867 174.600 -0.055 0.000 1.026 0 S CA 1.063 59.215 58.200 -0.079 0.000 0.981 0 S CB -0.722 62.636 63.200 0.264 0.000 0.818 0 S HN 0.302 nan 8.310 nan 0.000 0.472 1 L N 2.875 124.129 121.223 0.052 0.000 2.017 1 L HA 0.192 4.532 4.340 0.000 0.000 0.208 1 L C 2.525 179.352 176.870 -0.070 0.000 1.073 1 L CA 2.046 56.919 54.840 0.056 0.000 0.745 1 L CB -1.565 40.571 42.059 0.127 0.000 0.894 1 L HN 0.380 nan 8.230 nan 0.000 0.432 2 G N -0.288 108.447 108.800 -0.109 0.000 2.440 2 G HA2 -0.165 3.795 3.960 0.000 0.000 0.218 2 G HA3 -0.165 3.795 3.960 0.000 0.000 0.218 2 G C 1.130 175.902 174.900 -0.213 0.000 1.154 2 G CA 0.491 45.491 45.100 -0.166 0.000 0.767 2 G HN 0.295 nan 8.290 nan 0.000 0.552 6 K N 1.488 121.739 120.400 -0.247 0.000 2.044 6 K HA -0.173 4.147 4.320 0.000 0.000 0.210 6 K C 1.607 178.140 176.600 -0.113 0.000 1.049 6 K CA 2.481 58.661 56.287 -0.178 0.000 0.927 6 K CB -0.032 32.380 32.500 -0.147 0.000 0.713 6 K HN 0.308 nan 8.250 nan 0.000 0.443 7 T N 0.386 114.890 114.554 -0.082 0.000 2.951 7 T HA 0.005 4.355 4.350 0.000 0.000 0.268 7 T C 1.729 176.425 174.700 -0.006 0.000 1.073 7 T CA 0.913 62.987 62.100 -0.043 0.000 1.134 7 T CB -0.072 68.770 68.868 -0.043 0.000 0.884 7 T HN 0.372 nan 8.240 nan 0.000 0.479 8 A N 1.320 124.157 122.820 0.028 0.000 2.067 8 A HA -0.045 4.275 4.320 0.000 0.000 0.219 8 A C 0.893 178.531 177.584 0.090 0.000 1.158 8 A CA 0.714 52.813 52.037 0.104 0.000 0.661 8 A CB -0.241 18.942 19.000 0.306 0.000 0.801 8 A HN 0.493 nan 8.150 nan 0.000 0.452 9 E N -1.297 118.926 120.200 0.039 0.000 2.252 9 E HA -0.198 4.152 4.350 0.000 0.000 0.218 9 E C -0.348 176.337 176.600 0.140 0.000 1.253 9 E CA 0.697 57.129 56.400 0.053 0.000 0.705 9 E CB -2.796 26.942 29.700 0.064 0.000 1.172 9 E HN 0.640 nan 8.360 nan 0.000 0.369 10 C N 0.532 119.908 119.300 0.127 0.000 2.563 10 C HA 0.144 4.604 4.460 0.000 0.000 0.411 10 C C 1.398 176.457 174.990 0.115 0.000 1.386 10 C CA 0.167 59.337 59.018 0.253 0.000 1.703 10 C CB -0.465 27.396 27.740 0.201 0.000 2.596 10 C HN 0.275 nan 8.230 nan 0.000 0.605 11 R N 1.770 122.230 120.500 -0.067 0.000 2.803 11 R HA 0.511 4.851 4.340 0.000 0.000 0.276 11 R C 0.847 177.022 176.300 -0.209 0.000 0.978 11 R CA -0.379 55.538 56.100 -0.306 0.000 0.939 11 R CB 1.141 31.054 30.300 -0.644 0.000 1.179 11 R HN 0.740 nan 8.270 nan 0.000 0.472 12 A N 1.631 124.387 122.820 -0.106 0.000 2.024 12 A HA -0.182 4.138 4.320 0.000 0.000 0.220 12 A C 1.422 178.982 177.584 -0.041 0.000 1.164 12 A CA 1.726 53.740 52.037 -0.038 0.000 0.643 12 A CB -0.319 18.663 19.000 -0.029 0.000 0.806 12 A HN 0.796 nan 8.150 nan 0.000 0.451 13 E N 0.180 120.320 120.200 -0.100 0.000 2.479 13 E HA -0.017 4.333 4.350 0.000 0.000 0.193 13 E C -0.316 176.313 176.600 0.048 0.000 1.049 13 E CA -0.249 56.127 56.400 -0.040 0.000 0.870 13 E CB -0.725 28.947 29.700 -0.046 0.000 0.944 13 E HN 0.786 nan 8.360 nan 0.000 0.492 14 H N 1.202 120.294 119.070 0.037 0.000 2.652 14 H HA 0.301 4.857 4.556 0.000 0.000 0.349 14 H C -0.009 175.342 175.328 0.038 0.000 1.099 14 H CA -0.338 55.735 56.048 0.042 0.000 1.417 14 H CB 0.872 30.677 29.762 0.071 0.000 1.457 14 H HN -0.118 nan 8.280 nan 0.000 0.568 15 R N 2.369 122.962 120.500 0.155 0.000 2.338 15 R HA 0.393 4.733 4.340 0.000 0.000 0.317 15 R C -1.224 175.188 176.300 0.186 0.000 0.968 15 R CA -0.761 55.404 56.100 0.109 0.000 0.849 15 R CB 1.822 32.109 30.300 -0.022 0.000 1.128 15 R HN 0.262 nan 8.270 nan 0.000 0.448 16 V N 4.343 124.338 119.914 0.135 0.000 2.604 16 V HA 0.397 4.517 4.120 0.000 0.000 0.305 16 V C -0.780 175.162 176.094 -0.253 0.000 1.043 16 V CA -0.981 61.281 62.300 -0.064 0.000 0.888 16 V CB 1.954 33.651 31.823 -0.210 0.000 0.995 16 V HN 0.501 nan 8.190 nan 0.000 0.429 17 L N 3.431 124.284 121.223 -0.615 0.000 2.341 17 L HA 0.741 5.081 4.340 0.000 0.000 0.278 17 L C -0.855 175.745 176.870 -0.450 0.000 1.005 17 L CA 0.049 54.381 54.840 -0.846 0.000 0.818 17 L CB 1.668 42.723 42.059 -1.674 0.000 1.259 17 L HN 0.732 nan 8.230 nan 0.000 0.418 18 D N 4.792 125.024 120.400 -0.279 0.000 2.381 18 D HA 0.387 5.027 4.640 0.000 0.000 0.235 18 D C -0.756 175.541 176.300 -0.005 0.000 1.068 18 D CA -0.081 53.855 54.000 -0.107 0.000 0.832 18 D CB 0.782 41.573 40.800 -0.016 0.000 1.101 18 D HN 0.505 nan 8.370 nan 0.000 0.515 19 I N 3.142 123.741 120.570 0.048 0.000 2.325 19 I HA 0.400 4.570 4.170 0.000 0.000 0.291 19 I C 1.161 177.402 176.117 0.206 0.000 1.019 19 I CA -0.485 60.893 61.300 0.129 0.000 1.302 19 I CB 1.482 39.583 38.000 0.169 0.000 1.401 19 I HN 0.729 nan 8.210 nan 0.000 0.485 20 G N 4.632 113.557 108.800 0.209 0.000 2.341 20 G HA2 -0.206 3.754 3.960 0.000 0.000 0.278 20 G HA3 -0.206 3.754 3.960 0.000 0.000 0.278 20 G C 0.768 175.784 174.900 0.193 0.000 1.111 20 G CA 0.083 45.312 45.100 0.214 0.000 0.982 20 G HN 0.914 nan 8.290 nan 0.000 0.502 21 A N -0.358 122.582 122.820 0.200 0.000 2.121 21 A HA 0.483 4.803 4.320 0.000 0.000 0.218 21 A C 2.896 180.595 177.584 0.192 0.000 1.154 21 A CA 2.004 54.184 52.037 0.237 0.000 0.679 21 A CB -0.509 18.710 19.000 0.365 0.000 0.795 21 A HN 2.758 nan 8.150 nan 0.000 0.458 22 G N -0.898 107.986 108.800 0.140 0.000 2.611 22 G HA2 -0.109 3.851 3.960 0.000 0.000 0.301 22 G HA3 -0.109 3.851 3.960 0.000 0.000 0.301 22 G C 1.249 176.164 174.900 0.024 0.000 1.233 22 G CA 1.168 46.331 45.100 0.106 0.000 0.993 22 G HN 1.539 nan 8.290 nan 0.000 0.553 23 A N 0.059 122.912 122.820 0.056 0.000 2.238 23 A HA 0.541 4.861 4.320 0.000 0.000 0.208 23 A C 2.457 179.967 177.584 -0.123 0.000 1.177 23 A CA 1.905 53.904 52.037 -0.064 0.000 0.804 23 A CB -0.666 18.310 19.000 -0.039 0.000 0.823 23 A HN 2.912 nan 8.150 nan 0.000 0.482 24 G N -2.053 106.744 108.800 -0.004 0.000 2.168 24 G HA2 -0.248 3.712 3.960 0.000 0.000 0.197 24 G HA3 -0.248 3.712 3.960 0.000 0.000 0.197 24 G C 0.517 175.576 174.900 0.265 0.000 0.997 24 G CA 0.604 45.752 45.100 0.079 0.000 0.658 24 G HN 0.628 nan 8.290 nan 0.000 0.513 25 H N 0.531 119.808 119.070 0.345 0.000 2.353 25 H HA 0.004 4.560 4.556 0.000 0.000 0.300 25 H C 2.846 178.361 175.328 0.312 0.000 1.090 25 H CA 2.364 58.628 56.048 0.359 0.000 1.327 25 H CB -0.026 29.925 29.762 0.315 0.000 1.383 25 H HN 0.408 nan 8.280 nan 0.000 0.508 26 T N 0.161 114.967 114.554 0.420 0.000 2.708 26 T HA -0.162 4.188 4.350 0.000 0.000 0.266 26 T C 2.376 177.327 174.700 0.419 0.000 1.037 26 T CA 1.197 63.533 62.100 0.393 0.000 1.146 26 T CB -0.511 68.547 68.868 0.316 0.000 0.865 26 T HN 0.496 nan 8.240 nan 0.000 0.435 27 A N 1.337 124.364 122.820 0.345 0.000 1.902 27 A HA 0.032 4.352 4.320 0.000 0.000 0.217 27 A C 2.329 180.070 177.584 0.262 0.000 1.181 27 A CA 1.145 53.342 52.037 0.266 0.000 0.623 27 A CB -0.874 18.259 19.000 0.222 0.000 0.818 27 A HN 0.469 nan 8.150 nan 0.000 0.443 28 L N -0.825 120.550 121.223 0.253 0.000 2.083 28 L HA -0.204 4.136 4.340 0.000 0.000 0.209 28 L C 3.057 180.011 176.870 0.141 0.000 1.083 28 L CA 1.071 55.992 54.840 0.134 0.000 0.752 28 L CB -0.605 41.466 42.059 0.020 0.000 0.899 28 L HN 0.452 nan 8.230 nan 0.000 0.433 29 A N -0.438 122.510 122.820 0.213 0.000 1.969 29 A HA -0.174 4.146 4.320 0.000 0.000 0.218 29 A C 1.983 179.673 177.584 0.177 0.000 1.169 29 A CA 1.318 53.452 52.037 0.161 0.000 0.635 29 A CB -0.628 18.456 19.000 0.139 0.000 0.810 29 A HN 0.319 nan 8.150 nan 0.000 0.445 30 F N 0.882 120.938 119.950 0.176 0.000 2.456 30 F HA -0.098 4.429 4.527 0.000 0.000 0.298 30 F C 2.829 178.742 175.800 0.188 0.000 1.104 30 F CA 1.261 59.400 58.000 0.231 0.000 1.435 30 F CB -0.100 38.983 39.000 0.138 0.000 1.078 30 F HN 0.357 nan 8.300 nan 0.000 0.546 31 S N 0.308 116.140 115.700 0.219 0.000 2.383 31 S HA -0.136 4.334 4.470 0.000 0.000 0.229 31 S C -0.501 174.069 174.600 -0.050 0.000 1.030 31 S CA 0.972 59.219 58.200 0.079 0.000 1.002 31 S CB -1.834 61.382 63.200 0.027 0.000 0.829 31 S HN 0.185 nan 8.310 nan 0.000 0.467 32 P HA -0.009 nan 4.420 nan 0.000 0.222 32 P C 0.382 177.413 177.300 -0.448 0.000 1.147 32 P CA 0.996 63.831 63.100 -0.443 0.000 0.790 32 P CB -0.220 31.034 31.700 -0.744 0.000 0.780 33 Y N -1.617 118.698 120.300 0.025 0.000 2.458 33 Y HA 0.167 4.717 4.550 0.000 0.000 0.254 33 Y C 1.361 177.299 175.900 0.064 0.000 1.120 33 Y CA -0.392 57.726 58.100 0.030 0.000 1.282 33 Y CB -0.089 38.381 38.460 0.018 0.000 1.109 33 Y HN -0.195 nan 8.280 nan 0.000 0.526 34 V N -2.863 117.175 119.914 0.206 0.000 3.158 34 V HA 0.373 4.494 4.120 0.000 0.000 0.311 34 V C 0.729 176.881 176.094 0.096 0.000 1.181 34 V CA -0.947 61.462 62.300 0.182 0.000 1.054 34 V CB 1.866 33.847 31.823 0.263 0.000 1.085 34 V HN 0.014 nan 8.190 nan 0.000 0.446 35 Q N 0.209 120.057 119.800 0.080 0.000 2.123 35 Q HA 0.084 4.424 4.340 0.000 0.000 0.199 35 Q C 0.592 176.609 176.000 0.028 0.000 0.966 35 Q CA 1.938 57.764 55.803 0.038 0.000 0.845 35 Q CB 0.283 29.039 28.738 0.030 0.000 0.907 35 Q HN 0.876 nan 8.270 nan 0.000 0.439 36 E N -1.049 119.176 120.200 0.042 0.000 2.381 36 E HA 0.263 4.613 4.350 0.000 0.000 0.286 36 E C -2.009 174.600 176.600 0.015 0.000 0.960 36 E CA -0.687 55.721 56.400 0.013 0.000 0.793 36 E CB 1.524 31.224 29.700 0.000 0.000 1.225 36 E HN 0.204 nan 8.360 nan 0.000 0.420 37 C N 4.829 124.108 119.300 -0.034 0.000 2.379 37 C HA 0.635 5.095 4.460 0.000 0.000 0.323 37 C C -0.141 174.744 174.990 -0.176 0.000 1.262 37 C CA -0.573 58.392 59.018 -0.088 0.000 1.581 37 C CB 0.024 27.720 27.740 -0.074 0.000 2.221 37 C HN 0.562 nan 8.230 nan 0.000 0.497 38 I N 2.586 123.045 120.570 -0.184 0.000 2.406 38 I HA 0.558 4.728 4.170 0.000 0.000 0.290 38 I C 0.602 176.584 176.117 -0.225 0.000 0.999 38 I CA 0.117 61.290 61.300 -0.212 0.000 1.124 38 I CB 1.619 39.543 38.000 -0.128 0.000 1.289 38 I HN 0.832 nan 8.210 nan 0.000 0.441 39 G N 5.361 114.037 108.800 -0.206 0.000 2.379 39 G HA2 0.619 4.579 3.960 0.000 0.000 0.327 39 G HA3 0.619 4.579 3.960 0.000 0.000 0.327 39 G C -0.756 174.254 174.900 0.183 0.000 1.145 39 G CA -0.458 44.677 45.100 0.058 0.000 0.905 39 G HN 0.481 nan 8.290 nan 0.000 0.466 40 V N -0.260 119.759 119.914 0.174 0.000 2.555 40 V HA 0.763 4.883 4.120 0.000 0.000 0.302 40 V C -0.999 175.198 176.094 0.171 0.000 1.038 40 V CA -1.068 61.341 62.300 0.182 0.000 0.887 40 V CB 1.969 33.889 31.823 0.161 0.000 0.991 40 V HN 0.653 nan 8.190 nan 0.000 0.434 41 D N 2.671 123.162 120.400 0.152 0.000 2.732 41 D HA 0.634 5.274 4.640 0.000 0.000 0.229 41 D C 0.651 177.000 176.300 0.082 0.000 1.152 41 D CA -0.048 54.024 54.000 0.121 0.000 0.854 41 D CB 2.917 43.784 40.800 0.112 0.000 1.590 41 D HN 0.732 nan 8.370 nan 0.000 0.468 42 A N 1.753 124.613 122.820 0.068 0.000 2.066 42 A HA 0.047 4.367 4.320 0.000 0.000 0.218 42 A C 1.054 178.655 177.584 0.028 0.000 1.157 42 A CA 1.167 53.230 52.037 0.042 0.000 0.670 42 A CB -0.276 18.749 19.000 0.040 0.000 0.804 42 A HN 0.540 nan 8.150 nan 0.000 0.453 43 T N -3.406 111.165 114.554 0.028 0.000 2.823 43 T HA 0.428 4.778 4.350 0.000 0.000 0.279 43 T C 0.586 175.298 174.700 0.021 0.000 0.998 43 T CA -0.228 61.882 62.100 0.016 0.000 0.994 43 T CB 1.883 70.754 68.868 0.004 0.000 0.960 43 T HN 0.286 nan 8.240 nan 0.000 0.448 44 K N 2.026 122.436 120.400 0.017 0.000 2.103 44 K HA -0.122 4.198 4.320 0.000 0.000 0.207 44 K C 1.056 177.664 176.600 0.013 0.000 1.048 44 K CA 1.150 57.449 56.287 0.020 0.000 0.930 44 K CB -0.113 32.396 32.500 0.015 0.000 0.716 44 K HN 0.852 nan 8.250 nan 0.000 0.444 48 E N 0.948 121.146 120.200 -0.003 0.000 2.072 48 E HA -0.090 4.260 4.350 0.000 0.000 0.191 48 E C 2.173 178.757 176.600 -0.027 0.000 0.985 48 E CA 1.652 58.053 56.400 0.002 0.000 0.801 48 E CB -0.143 29.562 29.700 0.009 0.000 0.750 48 E HN 0.483 nan 8.360 nan 0.000 0.452 49 V N 1.803 121.683 119.914 -0.057 0.000 2.295 49 V HA -0.270 3.850 4.120 0.000 0.000 0.246 49 V C 2.473 178.497 176.094 -0.117 0.000 1.049 49 V CA 1.969 64.225 62.300 -0.074 0.000 1.024 49 V CB -0.912 30.860 31.823 -0.085 0.000 0.648 49 V HN 0.256 nan 8.190 nan 0.000 0.447 50 A N -0.192 122.459 122.820 -0.282 0.000 1.902 50 A HA -0.201 4.119 4.320 0.000 0.000 0.217 50 A C 2.461 179.802 177.584 -0.404 0.000 1.181 50 A CA 2.271 53.943 52.037 -0.608 0.000 0.623 50 A CB -0.695 17.371 19.000 -1.556 0.000 0.818 50 A HN 0.546 nan 8.150 nan 0.000 0.443 51 S N 0.559 116.167 115.700 -0.154 0.000 2.382 51 S HA -0.159 4.311 4.470 0.000 0.000 0.228 51 S C 2.298 176.964 174.600 0.111 0.000 1.027 51 S CA 1.654 59.946 58.200 0.153 0.000 0.991 51 S CB -0.472 62.835 63.200 0.178 0.000 0.823 51 S HN 0.902 nan 8.310 nan 0.000 0.469 52 S N 1.355 117.098 115.700 0.071 0.000 2.406 52 S HA -0.015 4.455 4.470 0.000 0.000 0.228 52 S C 1.627 176.310 174.600 0.138 0.000 1.020 52 S CA 0.474 58.725 58.200 0.085 0.000 0.965 52 S CB -0.663 62.574 63.200 0.062 0.000 0.798 52 S HN 0.389 nan 8.310 nan 0.000 0.488 53 F N 3.244 123.164 119.950 -0.050 0.000 2.171 53 F HA 0.191 4.718 4.527 0.000 0.000 0.300 53 F C 2.495 178.292 175.800 -0.004 0.000 1.090 53 F CA 0.318 58.285 58.000 -0.054 0.000 1.293 53 F CB -1.114 37.805 39.000 -0.136 0.000 1.013 53 F HN 0.295 nan 8.300 nan 0.000 0.486 54 A N -0.091 122.707 122.820 -0.036 0.000 1.877 54 A HA -0.265 4.055 4.320 0.000 0.000 0.216 54 A C 2.276 179.837 177.584 -0.039 0.000 1.186 54 A CA 1.784 53.790 52.037 -0.051 0.000 0.620 54 A CB -1.093 18.007 19.000 0.167 0.000 0.822 54 A HN 0.556 nan 8.150 nan 0.000 0.443 55 Q N -0.550 119.264 119.800 0.023 0.000 2.030 55 Q HA -0.267 4.073 4.340 0.000 0.000 0.204 55 Q C 2.134 178.138 176.000 0.005 0.000 0.986 55 Q CA 2.049 57.865 55.803 0.022 0.000 0.843 55 Q CB -0.218 28.547 28.738 0.044 0.000 0.904 55 Q HN 0.818 nan 8.270 nan 0.000 0.420 56 E N -0.346 119.867 120.200 0.021 0.000 2.160 56 E HA -0.209 4.141 4.350 0.000 0.000 0.195 56 E C 1.177 177.766 176.600 -0.018 0.000 0.991 56 E CA 1.014 57.434 56.400 0.033 0.000 0.810 56 E CB 0.203 29.973 29.700 0.116 0.000 0.742 56 E HN 0.107 nan 8.360 nan 0.000 0.466 57 K N -0.715 119.620 120.400 -0.109 0.000 2.404 57 K HA 0.091 4.411 4.320 0.000 0.000 0.194 57 K C 1.057 177.604 176.600 -0.089 0.000 1.023 57 K CA 0.729 56.934 56.287 -0.136 0.000 1.094 57 K CB 0.749 33.074 32.500 -0.293 0.000 0.841 57 K HN 0.314 nan 8.250 nan 0.000 0.523 58 G N 2.012 110.776 108.800 -0.060 0.000 2.153 58 G HA2 -0.264 3.696 3.960 0.000 0.000 0.252 58 G HA3 -0.264 3.696 3.960 0.000 0.000 0.252 58 G C 0.272 175.147 174.900 -0.042 0.000 0.994 58 G CA 0.495 45.572 45.100 -0.038 0.000 0.698 58 G HN 0.242 nan 8.290 nan 0.000 0.521 59 V N -2.551 117.330 119.914 -0.054 0.000 2.530 59 V HA 0.739 4.859 4.120 0.000 0.000 0.282 59 V C 0.871 176.951 176.094 -0.023 0.000 1.048 59 V CA -0.140 62.133 62.300 -0.045 0.000 0.997 59 V CB 1.660 33.449 31.823 -0.057 0.000 0.987 59 V HN 0.181 nan 8.190 nan 0.000 0.477 60 E N 3.522 123.707 120.200 -0.024 0.000 2.489 60 E HA 0.038 4.388 4.350 0.000 0.000 0.204 60 E C 0.560 177.147 176.600 -0.022 0.000 1.006 60 E CA 0.424 56.815 56.400 -0.016 0.000 0.936 60 E CB 0.222 29.912 29.700 -0.015 0.000 1.002 60 E HN 1.001 nan 8.360 nan 0.000 0.488 61 N N 0.750 119.432 118.700 -0.029 0.000 2.275 61 N HA 0.012 4.752 4.740 0.000 0.000 0.236 61 N C 0.031 175.506 175.510 -0.059 0.000 1.154 61 N CA -0.174 52.856 53.050 -0.033 0.000 0.866 61 N CB 0.452 38.926 38.487 -0.021 0.000 1.093 61 N HN -0.083 nan 8.380 nan 0.000 0.515 62 V N -2.392 117.469 119.914 -0.089 0.000 2.656 62 V HA 0.720 4.840 4.120 0.000 0.000 0.307 62 V C -0.563 175.352 176.094 -0.297 0.000 1.051 62 V CA -0.942 61.233 62.300 -0.208 0.000 0.893 62 V CB 1.887 33.603 31.823 -0.179 0.000 0.999 62 V HN 0.023 nan 8.190 nan 0.000 0.426 63 R N 3.258 123.481 120.500 -0.461 0.000 2.744 63 R HA 0.750 5.090 4.340 0.000 0.000 0.279 63 R C -1.818 174.100 176.300 -0.637 0.000 0.977 63 R CA -0.491 55.392 56.100 -0.361 0.000 0.906 63 R CB 2.674 32.905 30.300 -0.114 0.000 1.197 63 R HN 0.747 nan 8.270 nan 0.000 0.463 64 F N 1.087 121.078 119.950 0.067 0.000 2.532 64 F HA 0.395 4.922 4.527 0.000 0.000 0.321 64 F C 0.130 175.979 175.800 0.081 0.000 1.089 64 F CA -0.649 57.396 58.000 0.075 0.000 0.926 64 F CB 2.120 41.161 39.000 0.069 0.000 1.168 64 F HN 0.376 nan 8.300 nan 0.000 0.459 65 Q N 0.888 120.842 119.800 0.256 0.000 2.501 65 Q HA 0.416 4.756 4.340 0.000 0.000 0.288 65 Q C -1.639 174.449 176.000 0.147 0.000 1.051 65 Q CA -1.288 54.619 55.803 0.174 0.000 0.788 65 Q CB 2.451 31.273 28.738 0.141 0.000 1.469 65 Q HN 0.689 nan 8.270 nan 0.000 0.416 66 Q N 0.035 119.891 119.800 0.094 0.000 2.288 66 Q HA 0.597 4.937 4.340 0.000 0.000 0.254 66 Q C -0.771 175.252 176.000 0.038 0.000 0.932 66 Q CA 0.331 56.173 55.803 0.065 0.000 0.902 66 Q CB 0.910 29.673 28.738 0.042 0.000 1.203 66 Q HN 0.849 nan 8.270 nan 0.000 0.415 67 G N 1.217 110.038 108.800 0.035 0.000 2.328 67 G HA2 0.332 4.292 3.960 0.000 0.000 0.295 67 G HA3 0.332 4.292 3.960 0.000 0.000 0.295 67 G C -1.279 173.623 174.900 0.003 0.000 1.413 67 G CA -0.238 44.861 45.100 -0.001 0.000 0.817 67 G HN 0.659 nan 8.290 nan 0.000 0.546 68 T N -2.258 112.274 114.554 -0.035 0.000 2.908 68 T HA 0.688 5.038 4.350 0.000 0.000 0.290 68 T C 1.413 176.036 174.700 -0.127 0.000 1.034 68 T CA 0.620 62.681 62.100 -0.064 0.000 1.010 68 T CB 1.830 70.657 68.868 -0.068 0.000 1.068 68 T HN 1.794 nan 8.240 nan 0.000 0.481 69 A N 0.894 123.565 122.820 -0.248 0.000 2.019 69 A HA -0.020 4.300 4.320 0.000 0.000 0.219 69 A C 1.917 179.322 177.584 -0.298 0.000 1.164 69 A CA 1.458 53.282 52.037 -0.354 0.000 0.644 69 A CB -0.926 17.579 19.000 -0.825 0.000 0.805 69 A HN 0.907 nan 8.150 nan 0.000 0.449 70 E N -0.528 119.509 120.200 -0.272 0.000 2.347 70 E HA 0.026 4.376 4.350 0.000 0.000 0.196 70 E C 0.455 176.985 176.600 -0.116 0.000 1.008 70 E CA 0.873 57.168 56.400 -0.175 0.000 0.852 70 E CB 0.112 29.734 29.700 -0.130 0.000 0.783 70 E HN 0.318 nan 8.360 nan 0.000 0.505 71 S N 0.211 115.844 115.700 -0.112 0.000 2.356 71 S HA 0.303 4.773 4.470 0.000 0.000 0.171 71 S C -0.969 173.567 174.600 -0.107 0.000 1.399 71 S CA -0.594 57.550 58.200 -0.093 0.000 1.225 71 S CB -0.234 62.918 63.200 -0.080 0.000 1.271 71 S HN 0.041 nan 8.310 nan 0.000 0.427 72 L N 4.994 126.161 121.223 -0.092 0.000 2.331 72 L HA 0.411 4.751 4.340 0.000 0.000 0.278 72 L C -1.113 175.630 176.870 -0.211 0.000 1.106 72 L CA -1.536 53.241 54.840 -0.106 0.000 0.824 72 L CB 0.846 42.948 42.059 0.072 0.000 1.142 72 L HN 0.415 nan 8.230 nan 0.000 0.443 73 P HA -0.002 nan 4.420 nan 0.000 0.245 73 P C -0.036 177.035 177.300 -0.382 0.000 1.212 73 P CA 0.381 63.211 63.100 -0.449 0.000 0.774 73 P CB 0.144 31.528 31.700 -0.527 0.000 0.999 74 F N 1.788 121.769 119.950 0.051 0.000 2.370 74 F HA 0.407 4.934 4.527 0.000 0.000 0.324 74 F C -1.535 174.277 175.800 0.020 0.000 1.116 74 F CA -2.828 55.211 58.000 0.065 0.000 1.123 74 F CB -1.092 38.037 39.000 0.216 0.000 1.238 74 F HN -0.222 nan 8.300 nan 0.000 0.536 75 P HA 0.073 nan 4.420 nan 0.000 0.272 75 P C -0.950 176.386 177.300 0.061 0.000 1.230 75 P CA -0.368 62.773 63.100 0.067 0.000 0.788 75 P CB 0.421 32.131 31.700 0.016 0.000 0.949 76 D N 0.986 121.402 120.400 0.028 0.000 2.478 76 D HA -0.044 4.596 4.640 0.000 0.000 0.234 76 D C 0.238 176.535 176.300 -0.005 0.000 1.154 76 D CA 0.789 54.798 54.000 0.016 0.000 0.874 76 D CB -0.320 40.481 40.800 0.002 0.000 1.198 76 D HN 0.435 nan 8.370 nan 0.000 0.455 77 D N 0.257 120.655 120.400 -0.004 0.000 2.697 77 D HA -0.165 4.475 4.640 0.000 0.000 0.235 77 D C 0.351 176.606 176.300 -0.075 0.000 1.167 77 D CA 0.951 54.936 54.000 -0.026 0.000 0.656 77 D CB -1.129 39.655 40.800 -0.026 0.000 1.025 77 D HN 0.426 nan 8.370 nan 0.000 0.419 78 S N -1.583 114.043 115.700 -0.123 0.000 2.526 78 S HA 0.245 4.715 4.470 0.000 0.000 0.220 78 S C 0.254 174.488 174.600 -0.610 0.000 1.017 78 S CA -0.416 57.566 58.200 -0.363 0.000 0.930 78 S CB 0.539 63.466 63.200 -0.454 0.000 0.856 78 S HN 0.148 nan 8.310 nan 0.000 0.497 79 F N 2.025 121.905 119.950 -0.117 0.000 2.532 79 F HA 0.530 5.057 4.527 0.000 0.000 0.321 79 F C 0.837 176.557 175.800 -0.134 0.000 1.089 79 F CA -1.143 56.770 58.000 -0.146 0.000 0.926 79 F CB 1.556 40.441 39.000 -0.192 0.000 1.168 79 F HN -0.096 nan 8.300 nan 0.000 0.459 80 D N 1.721 122.136 120.400 0.024 0.000 2.183 80 D HA 0.122 4.762 4.640 0.000 0.000 0.205 80 D C 0.308 176.512 176.300 -0.160 0.000 0.962 80 D CA 1.538 55.455 54.000 -0.138 0.000 0.849 80 D CB 0.735 41.322 40.800 -0.355 0.000 0.978 80 D HN 0.233 nan 8.370 nan 0.000 0.488 81 I N 0.884 121.389 120.570 -0.109 0.000 2.619 81 I HA 0.335 4.505 4.170 0.000 0.000 0.292 81 I C -0.841 175.192 176.117 -0.140 0.000 1.100 81 I CA -0.614 60.613 61.300 -0.122 0.000 1.043 81 I CB 2.956 40.860 38.000 -0.161 0.000 1.239 81 I HN -0.292 nan 8.210 nan 0.000 0.420 82 I N 4.307 124.825 120.570 -0.088 0.000 2.466 82 I HA 0.427 4.597 4.170 0.000 0.000 0.289 82 I C -0.283 175.864 176.117 0.051 0.000 1.026 82 I CA -0.442 60.798 61.300 -0.100 0.000 1.078 82 I CB 2.415 40.355 38.000 -0.099 0.000 1.249 82 I HN 0.576 nan 8.210 nan 0.000 0.429 83 T N 1.570 116.088 114.554 -0.059 0.000 2.885 83 T HA 0.620 4.970 4.350 0.000 0.000 0.285 83 T C -0.853 173.892 174.700 0.074 0.000 1.019 83 T CA -0.822 61.254 62.100 -0.040 0.000 1.010 83 T CB 1.874 70.632 68.868 -0.183 0.000 1.022 83 T HN 0.701 nan 8.240 nan 0.000 0.466 84 C N 3.321 122.655 119.300 0.056 0.000 2.789 84 C HA 0.674 5.134 4.460 0.000 0.000 0.367 84 C C -0.528 174.436 174.990 -0.043 0.000 1.062 84 C CA -0.591 58.490 59.018 0.105 0.000 1.297 84 C CB -0.161 27.765 27.740 0.310 0.000 1.794 84 C HN 1.139 nan 8.230 nan 0.000 0.474 85 R N 4.458 124.951 120.500 -0.011 0.000 2.360 85 R HA 0.469 4.809 4.340 0.000 0.000 0.318 85 R C -0.523 175.771 176.300 -0.010 0.000 0.950 85 R CA -0.299 55.743 56.100 -0.097 0.000 0.837 85 R CB 0.380 30.686 30.300 0.010 0.000 1.165 85 R HN 0.785 nan 8.270 nan 0.000 0.458 86 Y N 1.562 121.853 120.300 -0.015 0.000 3.225 86 Y HA -0.351 4.199 4.550 0.000 0.000 0.211 86 Y C 0.581 176.409 175.900 -0.121 0.000 1.223 86 Y CA 1.039 59.141 58.100 0.003 0.000 1.284 86 Y CB -1.829 36.666 38.460 0.057 0.000 1.367 86 Y HN 0.752 nan 8.280 nan 0.000 0.566 87 A N -1.039 121.695 122.820 -0.144 0.000 2.074 87 A HA 0.546 4.867 4.320 0.000 0.000 0.200 87 A C 2.044 179.202 177.584 -0.711 0.000 1.335 87 A CA 0.520 52.398 52.037 -0.265 0.000 0.922 87 A CB -0.466 18.547 19.000 0.022 0.000 0.972 87 A HN 0.618 nan 8.150 nan 0.000 0.475 88 A N 0.954 123.306 122.820 -0.780 0.000 1.978 88 A HA -0.225 4.095 4.320 0.000 0.000 0.220 88 A C 1.914 179.071 177.584 -0.711 0.000 1.170 88 A CA 1.692 53.008 52.037 -1.200 0.000 0.636 88 A CB -1.173 17.683 19.000 -0.240 0.000 0.810 88 A HN 0.844 nan 8.150 nan 0.000 0.448 89 H N -1.872 116.956 119.070 -0.403 0.000 2.543 89 H HA -0.091 4.465 4.556 0.000 0.000 0.286 89 H C 1.166 176.259 175.328 -0.391 0.000 1.037 89 H CA 1.528 57.346 56.048 -0.383 0.000 1.250 89 H CB -0.573 28.973 29.762 -0.360 0.000 1.373 89 H HN 0.795 nan 8.280 nan 0.000 0.580 90 H N -0.596 118.239 119.070 -0.391 0.000 2.575 90 H HA 0.128 4.684 4.556 0.000 0.000 0.267 90 H C -0.055 175.328 175.328 0.091 0.000 0.966 90 H CA -0.749 55.223 56.048 -0.127 0.000 1.165 90 H CB 0.257 29.951 29.762 -0.113 0.000 1.433 90 H HN 0.074 nan 8.280 nan 0.000 0.544 91 F N 1.611 121.601 119.950 0.067 0.000 2.529 91 F HA -0.043 4.484 4.527 0.000 0.000 0.365 91 F C 1.811 177.634 175.800 0.038 0.000 1.102 91 F CA -0.409 57.627 58.000 0.060 0.000 1.271 91 F CB 0.822 39.864 39.000 0.071 0.000 1.120 91 F HN 0.119 nan 8.300 nan 0.000 0.579 92 S N -0.325 115.499 115.700 0.207 0.000 2.428 92 S HA -0.076 4.394 4.470 0.000 0.000 0.230 92 S C 0.352 175.005 174.600 0.087 0.000 1.014 92 S CA 0.898 59.165 58.200 0.111 0.000 0.957 92 S CB -0.033 63.206 63.200 0.065 0.000 0.784 92 S HN 0.622 nan 8.310 nan 0.000 0.499 93 D N 0.442 120.898 120.400 0.093 0.000 2.381 93 D HA 0.220 4.860 4.640 0.000 0.000 0.245 93 D C 0.417 176.769 176.300 0.088 0.000 1.297 93 D CA -0.371 53.666 54.000 0.060 0.000 0.931 93 D CB 1.228 42.038 40.800 0.017 0.000 1.334 93 D HN -0.025 nan 8.370 nan 0.000 0.535 94 V N 4.419 124.424 119.914 0.152 0.000 2.407 94 V HA -0.172 3.948 4.120 0.000 0.000 0.248 94 V C 2.131 178.307 176.094 0.136 0.000 1.055 94 V CA 1.611 64.058 62.300 0.246 0.000 1.049 94 V CB -0.154 31.760 31.823 0.150 0.000 0.662 94 V HN 0.402 nan 8.190 nan 0.000 0.455 95 R N 0.323 120.855 120.500 0.053 0.000 2.091 95 R HA -0.161 4.179 4.340 0.000 0.000 0.238 95 R C 2.305 178.626 176.300 0.035 0.000 1.136 95 R CA 1.864 57.989 56.100 0.041 0.000 0.959 95 R CB -0.820 29.489 30.300 0.015 0.000 0.856 95 R HN 0.424 nan 8.270 nan 0.000 0.437 96 K N 0.982 121.389 120.400 0.011 0.000 2.097 96 K HA 0.027 4.347 4.320 0.000 0.000 0.205 96 K C 1.830 178.400 176.600 -0.050 0.000 1.050 96 K CA 1.498 57.773 56.287 -0.020 0.000 0.938 96 K CB -0.436 32.046 32.500 -0.031 0.000 0.718 96 K HN 0.104 nan 8.250 nan 0.000 0.442 97 A N 0.196 122.976 122.820 -0.067 0.000 1.865 97 A HA -0.140 4.180 4.320 0.000 0.000 0.217 97 A C 2.324 179.869 177.584 -0.065 0.000 1.191 97 A CA 2.103 54.045 52.037 -0.157 0.000 0.623 97 A CB -0.927 17.889 19.000 -0.305 0.000 0.826 97 A HN 0.112 nan 8.150 nan 0.000 0.444 98 V N -0.081 119.871 119.914 0.063 0.000 2.407 98 V HA -0.237 3.883 4.120 0.000 0.000 0.248 98 V C 2.623 178.680 176.094 -0.061 0.000 1.055 98 V CA 2.196 64.519 62.300 0.039 0.000 1.049 98 V CB -0.851 31.111 31.823 0.231 0.000 0.662 98 V HN 0.636 nan 8.190 nan 0.000 0.455 99 R N -0.145 120.339 120.500 -0.028 0.000 2.081 99 R HA -0.162 4.178 4.340 0.000 0.000 0.235 99 R C 2.363 178.622 176.300 -0.069 0.000 1.131 99 R CA 1.512 57.588 56.100 -0.040 0.000 0.960 99 R CB -0.100 30.188 30.300 -0.019 0.000 0.856 99 R HN 0.476 nan 8.270 nan 0.000 0.436 100 E N 0.055 120.205 120.200 -0.083 0.000 2.072 100 E HA -0.129 4.221 4.350 0.000 0.000 0.191 100 E C 2.090 178.622 176.600 -0.114 0.000 0.985 100 E CA 1.055 57.405 56.400 -0.084 0.000 0.801 100 E CB -0.192 29.453 29.700 -0.092 0.000 0.750 100 E HN 0.171 nan 8.360 nan 0.000 0.452 101 V N 1.766 121.556 119.914 -0.206 0.000 2.255 101 V HA -0.307 3.813 4.120 0.000 0.000 0.247 101 V C 2.486 178.418 176.094 -0.271 0.000 1.051 101 V CA 2.077 64.173 62.300 -0.341 0.000 1.018 101 V CB -0.896 30.494 31.823 -0.722 0.000 0.641 101 V HN 0.272 nan 8.190 nan 0.000 0.445 102 A N -0.263 122.416 122.820 -0.234 0.000 1.933 102 A HA -0.271 4.049 4.320 0.000 0.000 0.218 102 A C 2.398 179.930 177.584 -0.086 0.000 1.175 102 A CA 2.123 54.063 52.037 -0.160 0.000 0.628 102 A CB -0.597 18.328 19.000 -0.126 0.000 0.814 102 A HN 0.523 nan 8.150 nan 0.000 0.444 103 R N 0.063 120.525 120.500 -0.063 0.000 2.073 103 R HA -0.128 4.212 4.340 0.000 0.000 0.234 103 R C 1.960 178.263 176.300 0.004 0.000 1.134 103 R CA 2.220 58.306 56.100 -0.024 0.000 0.952 103 R CB -0.452 29.838 30.300 -0.015 0.000 0.850 103 R HN 0.533 nan 8.270 nan 0.000 0.433 104 V N -0.416 119.516 119.914 0.030 0.000 3.306 104 V HA 0.116 4.236 4.120 0.000 0.000 0.264 104 V C 0.839 177.005 176.094 0.122 0.000 1.149 104 V CA 0.061 62.433 62.300 0.120 0.000 1.143 104 V CB -0.437 31.544 31.823 0.264 0.000 0.767 104 V HN 0.080 nan 8.190 nan 0.000 0.476 105 L N 2.196 123.437 121.223 0.030 0.000 2.416 105 L HA 0.337 4.677 4.340 0.000 0.000 0.272 105 L C 0.584 177.455 176.870 0.002 0.000 1.161 105 L CA -0.108 54.741 54.840 0.014 0.000 0.845 105 L CB 0.341 42.368 42.059 -0.054 0.000 1.119 105 L HN 0.259 nan 8.230 nan 0.000 0.464 106 K N 3.422 123.822 120.400 0.000 0.000 2.319 106 K HA 0.102 4.422 4.320 0.000 0.000 0.265 106 K C -0.060 176.532 176.600 -0.013 0.000 1.000 106 K CA -0.586 55.692 56.287 -0.015 0.000 0.943 106 K CB 0.300 32.787 32.500 -0.023 0.000 0.950 106 K HN 0.518 nan 8.250 nan 0.000 0.485 107 Q N 2.318 122.112 119.800 -0.010 0.000 2.304 107 Q HA -0.139 4.201 4.340 0.000 0.000 0.315 107 Q C -0.239 175.760 176.000 -0.001 0.000 1.075 107 Q CA 1.114 56.914 55.803 -0.005 0.000 0.988 107 Q CB 0.144 28.881 28.738 -0.001 0.000 1.146 107 Q HN 0.642 nan 8.270 nan 0.000 0.383 108 D N 0.184 120.586 120.400 0.003 0.000 3.077 108 D HA -0.176 4.464 4.640 0.000 0.000 0.217 108 D C 0.557 176.856 176.300 -0.002 0.000 1.162 108 D CA 1.415 55.419 54.000 0.007 0.000 0.943 108 D CB -1.361 39.448 40.800 0.014 0.000 1.122 108 D HN 0.692 nan 8.370 nan 0.000 0.413 109 G N -0.248 108.544 108.800 -0.013 0.000 2.634 109 G HA2 0.422 4.382 3.960 0.000 0.000 0.255 109 G HA3 0.422 4.382 3.960 0.000 0.000 0.255 109 G C 0.069 174.961 174.900 -0.014 0.000 1.205 109 G CA -0.534 44.547 45.100 -0.030 0.000 0.884 109 G HN 0.088 nan 8.290 nan 0.000 0.549 110 R N -0.379 120.109 120.500 -0.020 0.000 2.338 110 R HA 0.294 4.635 4.340 0.000 0.000 0.317 110 R C -1.380 174.966 176.300 0.076 0.000 0.968 110 R CA -0.625 55.484 56.100 0.015 0.000 0.849 110 R CB 1.717 32.012 30.300 -0.008 0.000 1.128 110 R HN 0.376 nan 8.270 nan 0.000 0.448 111 F N 5.046 124.939 119.950 -0.095 0.000 2.404 111 F HA 0.394 4.921 4.527 0.000 0.000 0.354 111 F C -1.094 174.667 175.800 -0.066 0.000 1.122 111 F CA -1.316 56.621 58.000 -0.104 0.000 1.080 111 F CB 0.646 39.550 39.000 -0.159 0.000 1.131 111 F HN 0.311 nan 8.300 nan 0.000 0.471 112 L N 7.973 129.037 121.223 -0.264 0.000 2.294 112 L HA 0.431 4.771 4.340 0.000 0.000 0.283 112 L C -1.178 175.346 176.870 -0.576 0.000 1.015 112 L CA -0.906 53.723 54.840 -0.352 0.000 0.831 112 L CB 1.501 43.488 42.059 -0.120 0.000 1.217 112 L HN 0.520 nan 8.230 nan 0.000 0.420 113 L N 5.273 126.055 121.223 -0.736 0.000 2.319 113 L HA 0.617 4.957 4.340 0.000 0.000 0.281 113 L C -0.837 175.729 176.870 -0.507 0.000 1.005 113 L CA -0.265 54.125 54.840 -0.750 0.000 0.828 113 L CB 1.765 43.180 42.059 -1.073 0.000 1.227 113 L HN 0.229 nan 8.230 nan 0.000 0.415 114 V N 4.914 124.583 119.914 -0.409 0.000 2.417 114 V HA 0.687 4.807 4.120 0.000 0.000 0.291 114 V C -0.647 175.135 176.094 -0.520 0.000 1.024 114 V CA -0.330 61.713 62.300 -0.428 0.000 0.861 114 V CB 1.525 33.100 31.823 -0.414 0.000 0.985 114 V HN 0.826 nan 8.190 nan 0.000 0.436 115 D N 0.815 120.975 120.400 -0.400 0.000 2.639 115 D HA 0.362 5.002 4.640 0.000 0.000 0.271 115 D C -0.955 175.363 176.300 0.030 0.000 1.254 115 D CA -0.524 53.359 54.000 -0.194 0.000 0.810 115 D CB 1.764 42.519 40.800 -0.075 0.000 1.351 115 D HN 0.765 nan 8.370 nan 0.000 0.427 116 H N -0.829 118.409 119.070 0.279 0.000 2.547 116 H HA 0.600 5.156 4.556 0.000 0.000 0.362 116 H C -0.545 174.917 175.328 0.223 0.000 1.181 116 H CA -0.378 55.752 56.048 0.137 0.000 1.376 116 H CB 0.514 30.300 29.762 0.041 0.000 1.488 116 H HN 0.382 nan 8.280 nan 0.000 0.583 117 Y N -1.004 119.443 120.300 0.244 0.000 2.605 117 Y HA 0.768 5.318 4.550 0.000 0.000 0.343 117 Y C -0.818 175.231 175.900 0.250 0.000 1.036 117 Y CA -1.848 56.397 58.100 0.241 0.000 1.065 117 Y CB 0.955 39.543 38.460 0.213 0.000 1.288 117 Y HN 0.950 nan 8.280 nan 0.000 0.481 118 A N 3.033 126.094 122.820 0.400 0.000 2.366 118 A HA 0.633 4.953 4.320 0.000 0.000 0.272 118 A C -2.649 175.154 177.584 0.365 0.000 1.135 118 A CA -1.803 50.423 52.037 0.315 0.000 0.804 118 A CB -0.395 18.753 19.000 0.246 0.000 1.064 118 A HN 0.597 nan 8.150 nan 0.000 0.499 119 P HA 0.031 nan 4.420 nan 0.000 0.269 119 P C 0.689 178.096 177.300 0.178 0.000 1.217 119 P CA -0.165 63.069 63.100 0.222 0.000 0.783 119 P CB 0.565 32.329 31.700 0.107 0.000 0.898 120 E N 0.323 120.601 120.200 0.130 0.000 2.110 120 E HA -0.152 4.198 4.350 0.000 0.000 0.193 120 E C 0.397 177.039 176.600 0.069 0.000 0.988 120 E CA 1.143 57.593 56.400 0.084 0.000 0.804 120 E CB -0.583 29.149 29.700 0.053 0.000 0.745 120 E HN 0.520 nan 8.360 nan 0.000 0.458 121 D N 1.120 121.558 120.400 0.062 0.000 2.412 121 D HA -0.033 4.607 4.640 0.000 0.000 0.257 121 D C -1.761 174.585 176.300 0.077 0.000 1.217 121 D CA -1.682 52.349 54.000 0.052 0.000 0.897 121 D CB 1.159 41.979 40.800 0.032 0.000 1.132 121 D HN -0.158 nan 8.370 nan 0.000 0.493 122 P HA -0.141 nan 4.420 nan 0.000 0.219 122 P C 1.464 178.823 177.300 0.098 0.000 1.146 122 P CA 0.452 63.599 63.100 0.077 0.000 0.808 122 P CB 0.299 32.032 31.700 0.054 0.000 0.779 123 V N -0.831 119.137 119.914 0.090 0.000 2.548 123 V HA -0.166 3.954 4.120 0.000 0.000 0.249 123 V C 2.355 178.554 176.094 0.176 0.000 1.055 123 V CA 1.441 63.806 62.300 0.109 0.000 1.065 123 V CB -1.025 30.840 31.823 0.069 0.000 0.681 123 V HN 0.083 nan 8.190 nan 0.000 0.462 124 L N -0.283 121.046 121.223 0.177 0.000 2.131 124 L HA -0.068 4.272 4.340 0.000 0.000 0.206 124 L C 2.479 179.576 176.870 0.378 0.000 1.087 124 L CA 1.391 56.413 54.840 0.302 0.000 0.767 124 L CB -0.719 41.459 42.059 0.199 0.000 0.917 124 L HN 0.344 nan 8.230 nan 0.000 0.441 125 D N 0.962 121.517 120.400 0.258 0.000 2.127 125 D HA -0.313 4.327 4.640 0.000 0.000 0.190 125 D C 1.949 178.371 176.300 0.204 0.000 1.000 125 D CA 1.980 56.115 54.000 0.224 0.000 0.839 125 D CB 0.099 40.995 40.800 0.160 0.000 0.955 125 D HN 0.376 nan 8.370 nan 0.000 0.446 126 E N -1.287 119.025 120.200 0.185 0.000 2.077 126 E HA -0.193 4.157 4.350 0.000 0.000 0.193 126 E C 2.318 179.041 176.600 0.205 0.000 0.989 126 E CA 0.714 57.211 56.400 0.161 0.000 0.800 126 E CB -0.445 29.332 29.700 0.129 0.000 0.746 126 E HN 0.354 nan 8.360 nan 0.000 0.452 127 F N 0.428 120.452 119.950 0.123 0.000 2.102 127 F HA -0.205 4.322 4.527 0.000 0.000 0.298 127 F C 2.186 178.026 175.800 0.066 0.000 1.105 127 F CA 1.616 59.706 58.000 0.151 0.000 1.239 127 F CB -0.423 38.606 39.000 0.049 0.000 0.991 127 F HN -0.037 nan 8.300 nan 0.000 0.474 128 V N 0.825 120.744 119.914 0.009 0.000 2.453 128 V HA -0.223 3.897 4.120 0.000 0.000 0.247 128 V C 2.136 178.118 176.094 -0.187 0.000 1.048 128 V CA 2.180 64.303 62.300 -0.295 0.000 1.049 128 V CB -0.616 30.977 31.823 -0.384 0.000 0.672 128 V HN 0.409 nan 8.190 nan 0.000 0.457 129 N N -0.384 118.306 118.700 -0.017 0.000 2.142 129 N HA -0.206 4.534 4.740 0.000 0.000 0.186 129 N C 1.799 177.248 175.510 -0.102 0.000 1.023 129 N CA 1.871 54.933 53.050 0.020 0.000 0.852 129 N CB -0.351 38.242 38.487 0.177 0.000 0.998 129 N HN 0.684 nan 8.380 nan 0.000 0.424 130 H N 1.112 120.065 119.070 -0.196 0.000 2.321 130 H HA -0.051 4.505 4.556 0.000 0.000 0.300 130 H C 2.067 177.121 175.328 -0.457 0.000 1.087 130 H CA 1.217 57.071 56.048 -0.323 0.000 1.319 130 H CB -0.448 29.066 29.762 -0.412 0.000 1.379 130 H HN 0.077 nan 8.280 nan 0.000 0.501 131 L N 0.529 121.435 121.223 -0.529 0.000 2.012 131 L HA -0.199 4.141 4.340 0.000 0.000 0.210 131 L C 1.750 178.450 176.870 -0.284 0.000 1.073 131 L CA 1.938 56.498 54.840 -0.466 0.000 0.748 131 L CB -0.815 40.948 42.059 -0.493 0.000 0.891 131 L HN 0.302 nan 8.230 nan 0.000 0.431 132 N N -0.417 118.082 118.700 -0.336 0.000 2.216 132 N HA -0.161 4.579 4.740 0.000 0.000 0.183 132 N C 2.035 177.310 175.510 -0.391 0.000 1.017 132 N CA 1.147 53.996 53.050 -0.334 0.000 0.861 132 N CB -0.261 37.870 38.487 -0.594 0.000 0.986 132 N HN 0.378 nan 8.380 nan 0.000 0.428 133 R N 0.710 120.953 120.500 -0.429 0.000 2.115 133 R HA 0.092 4.432 4.340 0.000 0.000 0.230 133 R C 2.183 178.361 176.300 -0.202 0.000 1.111 133 R CA 0.530 56.526 56.100 -0.173 0.000 0.976 133 R CB -0.110 30.160 30.300 -0.049 0.000 0.870 133 R HN 0.152 nan 8.270 nan 0.000 0.445 134 L N 0.109 121.124 121.223 -0.347 0.000 2.083 134 L HA -0.181 4.159 4.340 0.000 0.000 0.209 134 L C 2.806 179.538 176.870 -0.231 0.000 1.083 134 L CA 1.265 55.909 54.840 -0.326 0.000 0.752 134 L CB -0.361 41.436 42.059 -0.436 0.000 0.899 134 L HN 0.212 nan 8.230 nan 0.000 0.433 135 R N -0.328 120.021 120.500 -0.250 0.000 2.127 135 R HA -0.055 4.285 4.340 0.000 0.000 0.217 135 R C -0.126 176.023 176.300 -0.251 0.000 1.074 135 R CA 0.856 56.746 56.100 -0.349 0.000 0.991 135 R CB 0.240 30.126 30.300 -0.690 0.000 0.895 135 R HN 0.163 nan 8.270 nan 0.000 0.450 136 D N -0.175 120.147 120.400 -0.130 0.000 2.358 136 D HA 0.239 4.879 4.640 0.000 0.000 0.253 136 D C -2.243 174.097 176.300 0.066 0.000 1.288 136 D CA -2.266 51.729 54.000 -0.008 0.000 0.950 136 D CB 1.895 42.761 40.800 0.110 0.000 1.197 136 D HN -0.097 nan 8.370 nan 0.000 0.550 137 P HA -0.033 nan 4.420 nan 0.000 0.231 137 P C 1.162 178.517 177.300 0.092 0.000 1.158 137 P CA 0.432 63.559 63.100 0.046 0.000 0.763 137 P CB 0.425 32.128 31.700 0.005 0.000 0.805 138 S N -1.717 114.051 115.700 0.114 0.000 2.453 138 S HA -0.108 4.362 4.470 0.000 0.000 0.231 138 S C 0.855 175.653 174.600 0.330 0.000 1.005 138 S CA 0.032 58.307 58.200 0.125 0.000 0.949 138 S CB -1.048 62.128 63.200 -0.041 0.000 0.774 138 S HN 0.258 nan 8.310 nan 0.000 0.510 139 H N 0.452 119.700 119.070 0.296 0.000 3.004 139 H HA 0.165 4.721 4.556 0.000 0.000 0.316 139 H C 0.911 176.361 175.328 0.202 0.000 1.014 139 H CA 0.437 56.670 56.048 0.308 0.000 1.454 139 H CB 0.662 30.539 29.762 0.192 0.000 1.472 139 H HN -0.063 nan 8.280 nan 0.000 0.571 140 V N 4.834 124.660 119.914 -0.147 0.000 2.635 140 V HA 0.212 4.332 4.120 0.000 0.000 0.233 140 V C 0.626 176.636 176.094 -0.140 0.000 1.097 140 V CA 0.897 63.163 62.300 -0.057 0.000 1.134 140 V CB -0.061 31.768 31.823 0.010 0.000 0.841 140 V HN 0.792 nan 8.190 nan 0.000 0.496 141 R N 1.073 121.401 120.500 -0.286 0.000 2.633 141 R HA 0.229 4.569 4.340 0.000 0.000 0.255 141 R C -1.584 174.666 176.300 -0.083 0.000 1.106 141 R CA -0.496 55.535 56.100 -0.116 0.000 0.959 141 R CB 1.565 31.863 30.300 -0.004 0.000 1.259 141 R HN 0.516 nan 8.270 nan 0.000 0.453 142 E N 3.430 123.697 120.200 0.112 0.000 2.115 142 E HA 0.302 4.652 4.350 0.000 0.000 0.282 142 E C -0.941 175.753 176.600 0.157 0.000 0.987 142 E CA -0.698 55.813 56.400 0.184 0.000 0.797 142 E CB 1.629 31.507 29.700 0.297 0.000 1.086 142 E HN 0.408 nan 8.360 nan 0.000 0.397 143 S N 2.420 118.166 115.700 0.076 0.000 2.593 143 S HA 0.139 4.609 4.470 0.000 0.000 0.269 143 S C 0.336 174.995 174.600 0.098 0.000 1.334 143 S CA -0.489 57.658 58.200 -0.088 0.000 1.015 143 S CB 1.010 63.837 63.200 -0.622 0.000 0.912 143 S HN 0.736 nan 8.310 nan 0.000 0.541 144 S N 1.422 117.150 115.700 0.047 0.000 2.624 144 S HA 0.326 4.796 4.470 0.000 0.000 0.263 144 S C 1.220 175.902 174.600 0.136 0.000 1.287 144 S CA -0.801 57.489 58.200 0.149 0.000 0.990 144 S CB 0.059 63.315 63.200 0.092 0.000 0.950 144 S HN 0.574 nan 8.310 nan 0.000 0.561 145 L N 0.984 122.267 121.223 0.100 0.000 2.093 145 L HA -0.082 4.258 4.340 0.000 0.000 0.208 145 L C 2.957 179.798 176.870 -0.049 0.000 1.085 145 L CA 1.144 56.004 54.840 0.033 0.000 0.755 145 L CB -1.017 40.948 42.059 -0.157 0.000 0.904 145 L HN 0.761 nan 8.230 nan 0.000 0.435 146 S N -0.025 115.637 115.700 -0.064 0.000 2.359 146 S HA -0.250 4.220 4.470 0.000 0.000 0.223 146 S C 1.867 176.410 174.600 -0.095 0.000 1.039 146 S CA 1.728 59.871 58.200 -0.095 0.000 1.042 146 S CB -0.202 62.967 63.200 -0.051 0.000 0.915 146 S HN 0.468 nan 8.310 nan 0.000 0.439 147 E N -0.467 119.679 120.200 -0.090 0.000 2.085 147 E HA -0.187 4.163 4.350 0.000 0.000 0.194 147 E C 1.903 178.419 176.600 -0.140 0.000 0.994 147 E CA 1.323 57.636 56.400 -0.144 0.000 0.801 147 E CB -0.214 29.352 29.700 -0.223 0.000 0.743 147 E HN 0.642 nan 8.360 nan 0.000 0.453 148 W N 1.411 122.668 121.300 -0.073 0.000 2.358 148 W HA -0.178 4.482 4.660 -0.000 0.000 0.303 148 W C 2.508 178.870 176.519 -0.262 0.000 1.208 148 W CA 0.797 58.075 57.345 -0.112 0.000 1.274 148 W CB -0.099 29.269 29.460 -0.153 0.000 1.138 148 W HN 0.106 nan 8.180 nan 0.000 0.515 149 Q N 0.085 119.756 119.800 -0.215 0.000 2.096 149 Q HA -0.099 4.241 4.340 0.000 0.000 0.204 149 Q C 1.486 177.443 176.000 -0.072 0.000 0.982 149 Q CA 1.064 56.606 55.803 -0.435 0.000 0.850 149 Q CB -0.587 27.763 28.738 -0.646 0.000 0.901 149 Q HN 0.203 nan 8.270 nan 0.000 0.422 153 S N 0.593 116.478 115.700 0.309 0.000 2.368 153 S HA -0.097 4.373 4.470 0.000 0.000 0.225 153 S C 2.175 176.849 174.600 0.123 0.000 1.030 153 S CA 1.545 59.849 58.200 0.173 0.000 0.999 153 S CB -0.393 62.873 63.200 0.110 0.000 0.844 153 S HN 0.356 nan 8.310 nan 0.000 0.459 154 A N 1.214 124.107 122.820 0.121 0.000 2.070 154 A HA -0.010 4.310 4.320 0.000 0.000 0.220 154 A C 1.566 179.189 177.584 0.066 0.000 1.159 154 A CA 1.304 53.390 52.037 0.082 0.000 0.656 154 A CB -0.265 18.781 19.000 0.077 0.000 0.800 154 A HN 0.625 nan 8.150 nan 0.000 0.453 155 N N -1.062 117.683 118.700 0.076 0.000 2.238 155 N HA 0.152 4.893 4.740 0.000 0.000 0.235 155 N C -0.608 174.913 175.510 0.018 0.000 1.209 155 N CA 0.069 53.138 53.050 0.032 0.000 0.879 155 N CB 0.942 39.434 38.487 0.009 0.000 1.136 155 N HN 0.258 nan 8.380 nan 0.000 0.517 156 Q N 0.117 119.946 119.800 0.048 0.000 2.481 156 Q HA -0.131 4.209 4.340 0.000 0.000 0.272 156 Q C -0.841 175.182 176.000 0.039 0.000 1.157 156 Q CA 0.733 56.563 55.803 0.045 0.000 0.935 156 Q CB -1.971 26.783 28.738 0.026 0.000 1.338 156 Q HN 0.470 nan 8.270 nan 0.000 0.494 157 L N -0.301 120.952 121.223 0.050 0.000 2.275 157 L HA 0.710 5.050 4.340 0.000 0.000 0.288 157 L C 0.736 177.730 176.870 0.207 0.000 1.046 157 L CA -0.755 54.112 54.840 0.045 0.000 0.805 157 L CB 1.216 43.153 42.059 -0.204 0.000 1.193 157 L HN 0.216 nan 8.230 nan 0.000 0.426 158 A N 3.372 126.301 122.820 0.181 0.000 2.477 158 A HA 0.186 4.506 4.320 0.000 0.000 0.246 158 A C -0.943 176.865 177.584 0.373 0.000 1.078 158 A CA 0.083 52.259 52.037 0.231 0.000 0.770 158 A CB 0.003 19.089 19.000 0.144 0.000 1.011 158 A HN 0.613 nan 8.150 nan 0.000 0.494 159 Y N 1.491 121.938 120.300 0.245 0.000 2.341 159 Y HA 0.540 5.090 4.550 0.000 0.000 0.337 159 Y C 0.003 175.948 175.900 0.075 0.000 1.014 159 Y CA -0.321 57.904 58.100 0.209 0.000 1.111 159 Y CB 1.224 39.719 38.460 0.059 0.000 1.194 159 Y HN 0.744 nan 8.280 nan 0.000 0.462 160 Q N 4.782 124.362 119.800 -0.366 0.000 2.271 160 Q HA 0.198 4.538 4.340 0.000 0.000 0.268 160 Q C -1.932 173.725 176.000 -0.572 0.000 1.021 160 Q CA -0.969 54.653 55.803 -0.302 0.000 0.802 160 Q CB 1.429 30.101 28.738 -0.109 0.000 1.282 160 Q HN 0.792 nan 8.270 nan 0.000 0.431 161 D N 4.876 125.039 120.400 -0.395 0.000 2.344 161 D HA 0.068 4.708 4.640 0.000 0.000 0.253 161 D C 0.736 176.960 176.300 -0.127 0.000 1.255 161 D CA -0.076 53.761 54.000 -0.271 0.000 0.894 161 D CB 0.661 41.408 40.800 -0.088 0.000 1.067 161 D HN 0.559 nan 8.370 nan 0.000 0.492 162 I N 2.176 122.675 120.570 -0.119 0.000 2.277 162 I HA 0.008 4.178 4.170 0.000 0.000 0.243 162 I C 1.010 177.152 176.117 0.040 0.000 1.094 162 I CA 1.004 62.280 61.300 -0.040 0.000 1.393 162 I CB -0.866 37.104 38.000 -0.050 0.000 1.078 162 I HN 0.578 nan 8.210 nan 0.000 0.417 163 Q N 0.316 120.184 119.800 0.114 0.000 2.438 163 Q HA 0.334 4.674 4.340 0.000 0.000 0.272 163 Q C -1.478 174.735 176.000 0.356 0.000 0.994 163 Q CA -0.596 55.356 55.803 0.248 0.000 0.887 163 Q CB 2.515 31.441 28.738 0.313 0.000 1.432 163 Q HN 0.089 nan 8.270 nan 0.000 0.392 164 K N 2.273 122.871 120.400 0.330 0.000 2.259 164 K HA 0.692 5.012 4.320 0.000 0.000 0.252 164 K C -1.451 175.415 176.600 0.445 0.000 0.936 164 K CA -0.502 55.942 56.287 0.261 0.000 0.810 164 K CB 1.543 34.145 32.500 0.169 0.000 1.143 164 K HN 0.569 nan 8.250 nan 0.000 0.427 165 W N 0.156 121.554 121.300 0.163 0.000 3.137 165 W HA 0.414 5.074 4.660 -0.000 0.000 0.324 165 W C -1.397 175.179 176.519 0.096 0.000 1.253 165 W CA -0.894 56.513 57.345 0.103 0.000 1.183 165 W CB 0.389 29.893 29.460 0.073 0.000 1.424 165 W HN 0.196 nan 8.180 nan 0.000 0.566 166 N N 2.213 121.037 118.700 0.206 0.000 2.430 166 N HA 0.269 5.009 4.740 0.000 0.000 0.265 166 N C -1.161 174.469 175.510 0.200 0.000 1.100 166 N CA -0.327 52.780 53.050 0.095 0.000 0.961 166 N CB 1.286 39.815 38.487 0.070 0.000 1.075 166 N HN 0.617 nan 8.380 nan 0.000 0.478 167 L N 5.938 127.222 121.223 0.102 0.000 2.268 167 L HA 0.468 4.808 4.340 0.000 0.000 0.289 167 L C -2.301 174.577 176.870 0.013 0.000 1.064 167 L CA -1.805 53.139 54.840 0.173 0.000 0.824 167 L CB 0.702 42.852 42.059 0.151 0.000 1.202 167 L HN 0.386 nan 8.230 nan 0.000 0.433 168 P HA 0.255 nan 4.420 nan 0.000 0.280 168 P C -0.959 176.195 177.300 -0.244 0.000 1.244 168 P CA -0.074 62.954 63.100 -0.119 0.000 0.784 168 P CB 1.247 32.905 31.700 -0.070 0.000 0.913 169 I N 3.360 123.645 120.570 -0.475 0.000 2.418 169 I HA 0.178 4.348 4.170 0.000 0.000 0.287 169 I C 0.326 176.125 176.117 -0.530 0.000 1.008 169 I CA -0.470 60.426 61.300 -0.674 0.000 1.104 169 I CB 1.672 38.819 38.000 -1.422 0.000 1.264 169 I HN 0.106 nan 8.210 nan 0.000 0.438 170 Q N 5.518 125.155 119.800 -0.271 0.000 2.337 170 Q HA 0.084 4.424 4.340 0.000 0.000 0.255 170 Q C 0.607 176.590 176.000 -0.028 0.000 0.997 170 Q CA -0.085 55.649 55.803 -0.115 0.000 0.925 170 Q CB 0.687 29.389 28.738 -0.059 0.000 1.212 170 Q HN 0.704 nan 8.270 nan 0.000 0.436 171 Y N 4.211 124.476 120.300 -0.059 0.000 2.128 171 Y HA -0.313 4.237 4.550 0.000 0.000 0.284 171 Y C 1.127 177.150 175.900 0.204 0.000 1.154 171 Y CA 2.192 60.363 58.100 0.119 0.000 1.149 171 Y CB 0.461 39.014 38.460 0.155 0.000 0.976 171 Y HN 0.548 nan 8.280 nan 0.000 0.505 172 D N -0.776 119.665 120.400 0.069 0.000 2.117 172 D HA -0.196 4.444 4.640 0.000 0.000 0.197 172 D C 2.433 178.693 176.300 -0.068 0.000 0.987 172 D CA 1.613 55.601 54.000 -0.020 0.000 0.829 172 D CB -0.526 40.317 40.800 0.071 0.000 0.961 172 D HN 0.383 nan 8.370 nan 0.000 0.460 173 S N -0.718 114.973 115.700 -0.014 0.000 2.368 173 S HA -0.165 4.305 4.470 0.000 0.000 0.224 173 S C 1.869 176.477 174.600 0.013 0.000 1.029 173 S CA 1.043 59.237 58.200 -0.010 0.000 0.988 173 S CB -0.457 62.739 63.200 -0.005 0.000 0.838 173 S HN 0.411 nan 8.310 nan 0.000 0.462 174 W N 1.946 123.134 121.300 -0.186 0.000 2.338 174 W HA -0.054 4.607 4.660 0.000 0.000 0.304 174 W C 1.745 178.149 176.519 -0.192 0.000 1.212 174 W CA 1.179 58.421 57.345 -0.172 0.000 1.264 174 W CB -0.378 28.980 29.460 -0.169 0.000 1.142 174 W HN 0.245 nan 8.180 nan 0.000 0.512 175 I N 0.840 121.270 120.570 -0.233 0.000 2.202 175 I HA -0.270 3.900 4.170 0.000 0.000 0.242 175 I C 2.238 178.201 176.117 -0.256 0.000 1.091 175 I CA 1.648 62.727 61.300 -0.369 0.000 1.368 175 I CB -1.502 36.257 38.000 -0.403 0.000 1.058 175 I HN 0.056 nan 8.210 nan 0.000 0.410 176 K N 0.515 120.813 120.400 -0.170 0.000 2.032 176 K HA -0.168 4.152 4.320 0.000 0.000 0.209 176 K C 2.175 178.703 176.600 -0.119 0.000 1.048 176 K CA 1.405 57.622 56.287 -0.117 0.000 0.927 176 K CB -0.177 32.279 32.500 -0.075 0.000 0.712 176 K HN 0.293 nan 8.250 nan 0.000 0.441 177 R N -0.352 120.075 120.500 -0.121 0.000 2.152 177 R HA -0.078 4.262 4.340 0.000 0.000 0.232 177 R C 2.233 178.444 176.300 -0.148 0.000 1.117 177 R CA 1.110 57.146 56.100 -0.107 0.000 0.981 177 R CB -0.204 30.053 30.300 -0.071 0.000 0.870 177 R HN 0.285 nan 8.270 nan 0.000 0.451 178 G N -0.265 108.387 108.800 -0.247 0.000 2.712 178 G HA2 0.045 4.005 3.960 0.000 0.000 0.212 178 G HA3 0.045 4.005 3.960 0.000 0.000 0.212 178 G C 0.921 175.706 174.900 -0.192 0.000 1.142 178 G CA 0.347 45.285 45.100 -0.270 0.000 0.789 178 G HN 0.421 nan 8.290 nan 0.000 0.535 179 G N 0.763 109.467 108.800 -0.159 0.000 2.321 179 G HA2 -0.234 3.726 3.960 0.000 0.000 0.287 179 G HA3 -0.234 3.726 3.960 0.000 0.000 0.287 179 G C 0.565 175.393 174.900 -0.120 0.000 1.018 179 G CA 0.884 45.913 45.100 -0.117 0.000 0.855 179 G HN 1.339 nan 8.290 nan 0.000 0.507 180 T N -0.439 114.022 114.554 -0.156 0.000 2.834 180 T HA 0.554 4.904 4.350 0.000 0.000 0.298 180 T C -1.348 173.297 174.700 -0.091 0.000 0.966 180 T CA -1.057 60.958 62.100 -0.142 0.000 1.141 180 T CB 1.742 70.495 68.868 -0.193 0.000 0.905 180 T HN 0.171 nan 8.240 nan 0.000 0.535 181 P HA 0.356 nan 4.420 nan 0.000 0.274 181 P C 0.972 178.254 177.300 -0.030 0.000 1.246 181 P CA -0.588 62.486 63.100 -0.044 0.000 0.795 181 P CB 0.254 31.931 31.700 -0.038 0.000 1.006 182 A N 0.906 123.717 122.820 -0.015 0.000 1.917 182 A HA -0.272 4.048 4.320 0.000 0.000 0.219 182 A C 1.979 179.566 177.584 0.004 0.000 1.182 182 A CA 2.481 54.519 52.037 0.002 0.000 0.633 182 A CB -1.566 17.437 19.000 0.005 0.000 0.819 182 A HN 0.674 nan 8.150 nan 0.000 0.448 183 D N -1.516 118.880 120.400 -0.005 0.000 2.123 183 D HA -0.126 4.514 4.640 0.000 0.000 0.200 183 D C 2.208 178.500 176.300 -0.013 0.000 0.976 183 D CA 0.888 54.885 54.000 -0.006 0.000 0.831 183 D CB -0.034 40.761 40.800 -0.009 0.000 0.974 183 D HN 0.122 nan 8.370 nan 0.000 0.469 184 R N 0.624 121.107 120.500 -0.028 0.000 2.083 184 R HA -0.144 4.196 4.340 0.000 0.000 0.237 184 R C 2.216 178.497 176.300 -0.031 0.000 1.137 184 R CA 1.243 57.315 56.100 -0.048 0.000 0.951 184 R CB -0.763 29.494 30.300 -0.072 0.000 0.851 184 R HN 0.494 nan 8.270 nan 0.000 0.434 185 E N 0.359 120.555 120.200 -0.007 0.000 2.077 185 E HA -0.168 4.182 4.350 0.000 0.000 0.193 185 E C 1.652 178.300 176.600 0.080 0.000 0.989 185 E CA 0.991 57.422 56.400 0.052 0.000 0.800 185 E CB 0.191 29.933 29.700 0.069 0.000 0.746 185 E HN 0.053 nan 8.360 nan 0.000 0.452 186 K N 0.494 120.923 120.400 0.049 0.000 2.103 186 K HA -0.186 4.134 4.320 0.000 0.000 0.207 186 K C 2.155 178.778 176.600 0.039 0.000 1.048 186 K CA 1.289 57.604 56.287 0.048 0.000 0.930 186 K CB -0.275 32.243 32.500 0.030 0.000 0.716 186 K HN 0.347 nan 8.250 nan 0.000 0.444 187 Q N 0.245 120.054 119.800 0.015 0.000 2.084 187 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 187 Q C 2.281 178.291 176.000 0.017 0.000 0.978 187 Q CA 1.111 56.914 55.803 -0.000 0.000 0.844 187 Q CB -0.193 28.523 28.738 -0.037 0.000 0.898 187 Q HN 0.285 nan 8.270 nan 0.000 0.426 188 I N 0.505 121.091 120.570 0.025 0.000 2.163 188 I HA -0.306 3.864 4.170 0.000 0.000 0.243 188 I C 2.164 178.355 176.117 0.124 0.000 1.085 188 I CA 1.217 62.567 61.300 0.083 0.000 1.347 188 I CB -0.221 37.891 38.000 0.186 0.000 1.044 188 I HN 0.203 nan 8.210 nan 0.000 0.408 189 I N 0.092 120.729 120.570 0.113 0.000 2.179 189 I HA -0.283 3.887 4.170 0.000 0.000 0.242 189 I C 2.527 178.697 176.117 0.089 0.000 1.088 189 I CA 1.566 62.904 61.300 0.062 0.000 1.357 189 I CB -0.619 37.413 38.000 0.054 0.000 1.051 189 I HN 0.228 nan 8.210 nan 0.000 0.409 190 T N -1.014 113.598 114.554 0.097 0.000 2.720 190 T HA -0.280 4.070 4.350 0.000 0.000 0.268 190 T C 1.888 176.688 174.700 0.167 0.000 1.037 190 T CA 1.859 64.021 62.100 0.103 0.000 1.144 190 T CB -0.450 68.394 68.868 -0.040 0.000 0.864 190 T HN 0.392 nan 8.240 nan 0.000 0.444 191 H N 0.994 120.079 119.070 0.025 0.000 2.319 191 H HA 0.044 4.600 4.556 0.000 0.000 0.299 191 H C 2.019 177.432 175.328 0.142 0.000 1.092 191 H CA 1.423 57.491 56.048 0.033 0.000 1.302 191 H CB -0.558 29.142 29.762 -0.104 0.000 1.373 191 H HN 0.258 nan 8.280 nan 0.000 0.497 192 L N -0.479 120.790 121.223 0.076 0.000 2.056 192 L HA -0.138 4.202 4.340 0.000 0.000 0.207 192 L C 2.077 178.988 176.870 0.069 0.000 1.078 192 L CA 1.562 56.433 54.840 0.052 0.000 0.749 192 L CB -0.351 41.686 42.059 -0.036 0.000 0.901 192 L HN 0.306 nan 8.230 nan 0.000 0.433 193 N N -1.143 117.619 118.700 0.103 0.000 2.309 193 N HA -0.139 4.601 4.740 0.000 0.000 0.182 193 N C 1.154 176.669 175.510 0.009 0.000 1.018 193 N CA 0.763 53.852 53.050 0.065 0.000 0.876 193 N CB 0.011 38.557 38.487 0.098 0.000 0.972 193 N HN 0.329 nan 8.380 nan 0.000 0.434 194 H N -0.656 118.423 119.070 0.016 0.000 2.517 194 H HA 0.461 5.017 4.556 0.000 0.000 0.282 194 H C 0.008 175.338 175.328 0.003 0.000 1.023 194 H CA -0.411 55.647 56.048 0.016 0.000 1.169 194 H CB -0.082 29.705 29.762 0.041 0.000 1.454 194 H HN 0.104 nan 8.280 nan 0.000 0.556 195 A N 1.353 124.215 122.820 0.070 0.000 2.565 195 A HA 0.213 4.533 4.320 0.000 0.000 0.237 195 A C 0.905 178.413 177.584 -0.127 0.000 1.053 195 A CA 0.213 52.198 52.037 -0.087 0.000 0.755 195 A CB -0.079 18.788 19.000 -0.221 0.000 0.980 195 A HN 0.522 nan 8.150 nan 0.000 0.506 196 S N 1.919 117.522 115.700 -0.162 0.000 2.587 196 S HA 0.039 4.509 4.470 0.000 0.000 0.260 196 S C 0.510 175.025 174.600 -0.142 0.000 1.353 196 S CA 0.285 58.412 58.200 -0.122 0.000 0.995 196 S CB 0.406 63.541 63.200 -0.109 0.000 0.912 196 S HN 0.649 nan 8.310 nan 0.000 0.568 197 D N 1.328 121.666 120.400 -0.103 0.000 2.123 197 D HA -0.096 4.544 4.640 0.000 0.000 0.196 197 D C 1.855 178.084 176.300 -0.119 0.000 0.992 197 D CA 1.773 55.714 54.000 -0.098 0.000 0.833 197 D CB -0.438 40.319 40.800 -0.072 0.000 0.954 197 D HN 0.758 nan 8.370 nan 0.000 0.455 198 E N 0.955 121.080 120.200 -0.124 0.000 2.072 198 E HA -0.054 4.296 4.350 0.000 0.000 0.191 198 E C 2.057 178.535 176.600 -0.204 0.000 0.985 198 E CA 1.149 57.465 56.400 -0.140 0.000 0.801 198 E CB -0.366 29.267 29.700 -0.112 0.000 0.750 198 E HN 0.245 nan 8.360 nan 0.000 0.452 199 A N 1.035 123.702 122.820 -0.256 0.000 1.898 199 A HA -0.158 4.162 4.320 0.000 0.000 0.216 199 A C 2.081 179.524 177.584 -0.235 0.000 1.181 199 A CA 1.481 53.308 52.037 -0.350 0.000 0.620 199 A CB -0.372 18.113 19.000 -0.859 0.000 0.819 199 A HN 0.070 nan 8.150 nan 0.000 0.442 200 R N -0.600 119.774 120.500 -0.210 0.000 2.096 200 R HA -0.156 4.184 4.340 0.000 0.000 0.235 200 R C 1.972 178.218 176.300 -0.090 0.000 1.127 200 R CA 1.606 57.637 56.100 -0.115 0.000 0.968 200 R CB -0.324 29.915 30.300 -0.102 0.000 0.861 200 R HN 0.659 nan 8.270 nan 0.000 0.440 201 D N -0.636 119.689 120.400 -0.125 0.000 2.091 201 D HA -0.095 4.545 4.640 0.000 0.000 0.199 201 D C 1.538 177.733 176.300 -0.175 0.000 0.980 201 D CA 1.558 55.485 54.000 -0.122 0.000 0.831 201 D CB -0.045 40.685 40.800 -0.117 0.000 0.987 201 D HN -0.012 nan 8.370 nan 0.000 0.460 202 T N -0.763 113.611 114.554 -0.300 0.000 2.746 202 T HA -0.123 4.227 4.350 0.000 0.000 0.267 202 T C 0.976 175.329 174.700 -0.579 0.000 1.039 202 T CA 1.005 62.791 62.100 -0.523 0.000 1.142 202 T CB -0.314 68.047 68.868 -0.845 0.000 0.866 202 T HN 0.141 nan 8.240 nan 0.000 0.444 203 F N 0.155 120.060 119.950 -0.075 0.000 2.639 203 F HA 0.340 4.867 4.527 0.000 0.000 0.300 203 F C 0.793 176.609 175.800 0.026 0.000 1.109 203 F CA -1.473 56.519 58.000 -0.013 0.000 1.335 203 F CB -0.832 38.174 39.000 0.010 0.000 1.014 203 F HN 0.063 nan 8.300 nan 0.000 0.537 204 C N 1.926 121.272 119.300 0.077 0.000 3.899 204 C HA -0.236 4.224 4.460 0.000 0.000 0.297 204 C C 0.791 175.838 174.990 0.096 0.000 1.371 204 C CA -0.957 58.095 59.018 0.057 0.000 2.088 204 C CB -3.174 24.593 27.740 0.045 0.000 1.346 204 C HN 0.293 nan 8.230 nan 0.000 0.658 205 I N 1.216 121.838 120.570 0.088 0.000 2.452 205 I HA 0.220 4.390 4.170 0.000 0.000 0.287 205 I C 0.799 176.942 176.117 0.043 0.000 1.079 205 I CA 1.052 62.408 61.300 0.094 0.000 1.387 205 I CB 0.726 38.759 38.000 0.054 0.000 1.404 205 I HN 0.370 nan 8.210 nan 0.000 0.522 206 T N 7.820 122.404 114.554 0.049 0.000 2.807 206 T HA 0.674 5.024 4.350 0.000 0.000 0.279 206 T C -0.280 174.420 174.700 -0.001 0.000 0.993 206 T CA -0.507 61.602 62.100 0.016 0.000 0.970 206 T CB 1.230 70.106 68.868 0.013 0.000 0.950 206 T HN 0.282 nan 8.240 nan 0.000 0.441 207 L N 2.701 123.913 121.223 -0.018 0.000 2.371 207 L HA 0.558 4.898 4.340 0.000 0.000 0.262 207 L C 0.259 177.113 176.870 -0.027 0.000 1.006 207 L CA -1.339 53.478 54.840 -0.038 0.000 0.818 207 L CB 1.715 43.747 42.059 -0.045 0.000 1.354 207 L HN 0.474 nan 8.230 nan 0.000 0.415 208 N N 0.794 119.477 118.700 -0.029 0.000 2.444 208 N HA 0.054 4.794 4.740 0.000 0.000 0.255 208 N C 0.608 176.106 175.510 -0.019 0.000 1.255 208 N CA -0.179 52.861 53.050 -0.017 0.000 0.933 208 N CB 1.080 39.561 38.487 -0.010 0.000 1.143 208 N HN 0.683 nan 8.380 nan 0.000 0.453 209 Q N 0.640 120.432 119.800 -0.014 0.000 2.135 209 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 209 Q C 0.966 176.957 176.000 -0.015 0.000 0.981 209 Q CA 1.335 57.129 55.803 -0.015 0.000 0.856 209 Q CB -0.305 28.426 28.738 -0.011 0.000 0.902 209 Q HN 0.697 nan 8.270 nan 0.000 0.425 210 N N -1.051 117.643 118.700 -0.009 0.000 2.501 210 N HA 0.040 4.780 4.740 0.000 0.000 0.195 210 N C 0.925 176.430 175.510 -0.008 0.000 1.213 210 N CA 0.406 53.452 53.050 -0.005 0.000 0.864 210 N CB 0.351 38.839 38.487 0.002 0.000 0.999 210 N HN 0.216 nan 8.380 nan 0.000 0.454 211 G N 0.369 109.158 108.800 -0.019 0.000 2.176 211 G HA2 -0.363 3.597 3.960 0.000 0.000 0.253 211 G HA3 -0.363 3.597 3.960 0.000 0.000 0.253 211 G C -0.008 174.864 174.900 -0.046 0.000 0.979 211 G CA 0.222 45.306 45.100 -0.026 0.000 0.641 211 G HN 0.577 nan 8.290 nan 0.000 0.530 212 Q N 1.843 121.618 119.800 -0.041 0.000 2.271 212 Q HA 0.501 4.841 4.340 0.000 0.000 0.273 212 Q C -2.184 173.729 176.000 -0.144 0.000 1.051 212 Q CA -1.517 54.246 55.803 -0.066 0.000 0.901 212 Q CB 0.750 29.484 28.738 -0.006 0.000 1.174 212 Q HN 0.322 nan 8.270 nan 0.000 0.385 213 P HA 0.083 nan 4.420 nan 0.000 0.272 213 P C -0.314 176.842 177.300 -0.240 0.000 1.223 213 P CA 0.172 63.021 63.100 -0.418 0.000 0.784 213 P CB 0.832 32.018 31.700 -0.857 0.000 0.923 214 I N -0.358 120.180 120.570 -0.054 0.000 3.366 214 I HA 0.077 4.247 4.170 0.000 0.000 0.267 214 I C 0.675 176.854 176.117 0.103 0.000 1.149 214 I CA 0.687 62.021 61.300 0.056 0.000 1.436 214 I CB 0.288 38.302 38.000 0.025 0.000 1.379 214 I HN 0.411 nan 8.210 nan 0.000 0.460 215 S N 0.285 116.030 115.700 0.075 0.000 2.588 215 S HA 0.691 5.161 4.470 0.000 0.000 0.269 215 S C -0.951 173.709 174.600 0.100 0.000 1.157 215 S CA -0.774 57.430 58.200 0.006 0.000 0.824 215 S CB 2.160 65.330 63.200 -0.049 0.000 1.126 215 S HN 0.190 nan 8.310 nan 0.000 0.464 216 F N -2.192 117.706 119.950 -0.086 0.000 2.779 216 F HA 0.879 5.406 4.527 -0.000 0.000 0.316 216 F C -1.448 174.298 175.800 -0.089 0.000 1.164 216 F CA -1.249 56.704 58.000 -0.077 0.000 0.924 216 F CB 0.529 39.471 39.000 -0.097 0.000 1.348 216 F HN 0.787 nan 8.300 nan 0.000 0.467 217 C N 2.101 121.518 119.300 0.196 0.000 2.507 217 C HA 0.790 5.250 4.460 0.000 0.000 0.319 217 C C -0.580 174.554 174.990 0.239 0.000 1.208 217 C CA -0.515 58.553 59.018 0.084 0.000 1.619 217 C CB 1.222 28.999 27.740 0.061 0.000 2.230 217 C HN 0.638 nan 8.230 nan 0.000 0.492 218 L N 2.994 124.262 121.223 0.075 0.000 2.387 218 L HA 0.533 4.873 4.340 0.000 0.000 0.266 218 L C 0.112 176.968 176.870 -0.024 0.000 1.059 218 L CA -0.046 54.825 54.840 0.052 0.000 0.801 218 L CB 0.721 42.683 42.059 -0.161 0.000 1.223 218 L HN 0.492 nan 8.230 nan 0.000 0.456 219 K N 1.953 122.274 120.400 -0.130 0.000 2.253 219 K HA 0.686 5.006 4.320 0.000 0.000 0.277 219 K C -0.632 175.675 176.600 -0.488 0.000 1.053 219 K CA -0.231 55.791 56.287 -0.441 0.000 0.892 219 K CB 1.123 33.072 32.500 -0.917 0.000 1.102 219 K HN 0.618 nan 8.250 nan 0.000 0.469 220 A N 3.801 126.364 122.820 -0.428 0.000 2.356 220 A HA 0.859 5.179 4.320 0.000 0.000 0.323 220 A C -0.794 176.379 177.584 -0.685 0.000 1.119 220 A CA -0.815 50.882 52.037 -0.565 0.000 0.790 220 A CB 1.091 19.483 19.000 -1.014 0.000 1.273 220 A HN 0.780 nan 8.150 nan 0.000 0.452 221 I N 0.560 120.783 120.570 -0.578 0.000 2.918 221 I HA 0.494 4.664 4.170 0.000 0.000 0.301 221 I C -2.050 173.916 176.117 -0.251 0.000 1.312 221 I CA -0.983 60.090 61.300 -0.379 0.000 1.007 221 I CB 2.126 40.012 38.000 -0.190 0.000 1.281 221 I HN 0.656 nan 8.210 nan 0.000 0.440 222 L N 7.534 128.761 121.223 0.008 0.000 2.287 222 L HA 0.631 4.971 4.340 0.000 0.000 0.287 222 L C -1.379 175.364 176.870 -0.212 0.000 1.022 222 L CA 0.031 54.836 54.840 -0.059 0.000 0.814 222 L CB 1.131 43.231 42.059 0.068 0.000 1.217 222 L HN 0.392 nan 8.230 nan 0.000 0.420 223 I N 4.326 124.671 120.570 -0.375 0.000 2.412 223 I HA 0.399 4.569 4.170 0.000 0.000 0.296 223 I C -0.273 175.615 176.117 -0.382 0.000 0.987 223 I CA -0.432 60.565 61.300 -0.505 0.000 1.180 223 I CB 1.772 39.342 38.000 -0.716 0.000 1.340 223 I HN 0.626 nan 8.210 nan 0.000 0.455 224 Q N 4.292 123.914 119.800 -0.297 0.000 2.307 224 Q HA 0.578 4.918 4.340 0.000 0.000 0.262 224 Q C -0.480 175.547 176.000 0.045 0.000 0.961 224 Q CA -0.660 55.061 55.803 -0.137 0.000 0.882 224 Q CB 1.824 30.504 28.738 -0.097 0.000 1.264 224 Q HN 0.848 nan 8.270 nan 0.000 0.446 225 G N 4.165 113.072 108.800 0.178 0.000 2.356 225 G HA2 0.594 4.554 3.960 0.000 0.000 0.322 225 G HA3 0.594 4.554 3.960 0.000 0.000 0.322 225 G C -0.782 174.172 174.900 0.090 0.000 1.125 225 G CA -0.498 44.732 45.100 0.216 0.000 0.885 225 G HN 0.675 nan 8.290 nan 0.000 0.467 226 I N 1.264 121.882 120.570 0.081 0.000 2.436 226 I HA 0.282 4.452 4.170 0.000 0.000 0.289 226 I C 0.215 176.349 176.117 0.028 0.000 1.010 226 I CA -0.842 60.484 61.300 0.045 0.000 1.098 226 I CB 2.362 40.390 38.000 0.046 0.000 1.266 226 I HN 0.359 nan 8.210 nan 0.000 0.434 227 K N 6.692 127.094 120.400 0.003 0.000 2.378 227 K HA 0.255 4.575 4.320 0.000 0.000 0.288 227 K C -0.125 176.481 176.600 0.010 0.000 1.057 227 K CA -0.153 56.130 56.287 -0.008 0.000 0.971 227 K CB 0.493 32.979 32.500 -0.023 0.000 0.975 227 K HN 0.548 nan 8.250 nan 0.000 0.475 228 R N 2.836 123.348 120.500 0.019 0.000 2.845 228 R HA 0.450 4.790 4.340 0.000 0.000 0.112 228 R C -0.081 176.231 176.300 0.020 0.000 1.012 228 R CA -0.426 55.689 56.100 0.025 0.000 0.744 228 R CB -0.005 30.318 30.300 0.039 0.000 0.926 228 R HN 0.678 nan 8.270 nan 0.000 0.376 229 E N -1.200 119.015 120.200 0.024 0.000 2.446 229 E HA 0.656 5.006 4.350 0.000 0.000 0.267 229 E C -0.571 176.044 176.600 0.024 0.000 0.955 229 E CA -1.011 55.401 56.400 0.020 0.000 0.842 229 E CB 2.200 31.910 29.700 0.017 0.000 1.504 229 E HN 0.558 nan 8.360 nan 0.000 0.438 230 G N 0.000 108.812 108.800 0.021 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 45.114 45.100 0.022 0.000 0.502 230 G HN 0.000 nan 8.290 nan 0.000 0.925