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 1wyi_1_A DATA FIRST_RESID 1 DATA SEQUENCE APSRKFFVGG NWKMNGRKQS LGELIGTLNA AKVPADTEVV CAPPTAYIDF DATA SEQUENCE ARQKLDPKIA VAAQNCYKVT NGAFTGEISP GMIKDCGATW VVLGHSERRH DATA SEQUENCE VFGESDELIG QKVAHALAEG LGVIACIGEK LDEREAGITE KVVFEQTKVI DATA SEQUENCE ADNVKDWSKV VLAYEPVWAI GTGKTATPQQ AQEVHEKLRG WLKSNVSDAV DATA SEQUENCE AQSTRIIYGG SVTGATCKEL ASQPDVDGFL VGGASLKPEF VDIINAKQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.594 177.584 0.016 0.000 1.274 1 A CA 0.000 52.043 52.037 0.011 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 P HA 0.039 nan 4.420 nan 0.000 0.245 2 P C 0.612 177.936 177.300 0.039 0.000 1.670 2 P CA 0.532 63.649 63.100 0.028 0.000 1.146 2 P CB -0.464 31.253 31.700 0.029 0.000 1.954 3 S N 1.660 117.383 115.700 0.039 0.000 2.967 3 S HA 0.092 4.562 4.470 -0.000 0.000 0.254 3 S C 0.623 175.262 174.600 0.065 0.000 1.089 3 S CA -0.615 57.614 58.200 0.048 0.000 1.183 3 S CB -0.499 62.726 63.200 0.041 0.000 0.848 3 S HN 0.248 nan 8.310 nan 0.000 0.477 4 R N 2.007 122.551 120.500 0.073 0.000 2.370 4 R HA 0.185 4.525 4.340 -0.000 0.000 0.309 4 R C 0.229 176.604 176.300 0.125 0.000 1.059 4 R CA -0.183 55.972 56.100 0.092 0.000 0.981 4 R CB 0.525 30.876 30.300 0.084 0.000 0.972 4 R HN 0.407 nan 8.270 nan 0.000 0.437 5 K N 3.941 124.424 120.400 0.139 0.000 2.412 5 K HA -0.023 4.297 4.320 -0.000 0.000 0.284 5 K C -0.380 176.351 176.600 0.219 0.000 1.046 5 K CA -0.232 56.158 56.287 0.172 0.000 0.999 5 K CB 0.328 32.927 32.500 0.164 0.000 0.941 5 K HN 0.305 nan 8.250 nan 0.000 0.474 6 F N 5.166 125.158 119.950 0.071 0.000 2.623 6 F HA 0.003 4.530 4.527 0.000 0.000 0.386 6 F C -0.589 175.274 175.800 0.104 0.000 1.068 6 F CA 0.521 58.555 58.000 0.057 0.000 1.265 6 F CB 0.104 39.110 39.000 0.011 0.000 1.026 6 F HN 0.447 nan 8.300 nan 0.000 0.568 7 F N 7.059 126.642 119.950 -0.612 0.000 2.467 7 F HA 0.547 5.074 4.527 -0.000 0.000 0.336 7 F C -1.380 174.082 175.800 -0.564 0.000 1.123 7 F CA -0.908 56.833 58.000 -0.431 0.000 0.964 7 F CB 1.389 40.213 39.000 -0.292 0.000 1.136 7 F HN 0.228 nan 8.300 nan 0.000 0.447 8 V N 6.951 126.404 119.914 -0.768 0.000 2.419 8 V HA 0.804 4.924 4.120 -0.000 0.000 0.287 8 V C -0.447 175.413 176.094 -0.391 0.000 1.017 8 V CA -0.030 62.021 62.300 -0.414 0.000 0.844 8 V CB 0.868 32.549 31.823 -0.236 0.000 1.011 8 V HN 0.926 nan 8.190 nan 0.000 0.429 9 G N 3.875 112.598 108.800 -0.129 0.000 2.410 9 G HA2 0.645 4.605 3.960 -0.000 0.000 0.330 9 G HA3 0.645 4.605 3.960 -0.000 0.000 0.330 9 G C -0.035 175.028 174.900 0.272 0.000 1.142 9 G CA -0.403 44.694 45.100 -0.005 0.000 0.902 9 G HN 1.334 nan 8.290 nan 0.000 0.491 10 G N 0.290 109.203 108.800 0.188 0.000 2.866 10 G HA2 0.337 4.297 3.960 -0.000 0.000 0.318 10 G HA3 0.337 4.297 3.960 -0.000 0.000 0.318 10 G C -0.482 174.380 174.900 -0.064 0.000 1.336 10 G CA -0.603 44.564 45.100 0.112 0.000 1.067 10 G HN 0.503 nan 8.290 nan 0.000 0.515 11 N N 2.458 121.188 118.700 0.051 0.000 2.555 11 N HA 0.081 4.821 4.740 -0.000 0.000 0.244 11 N C 0.874 176.460 175.510 0.127 0.000 1.114 11 N CA -1.038 52.006 53.050 -0.010 0.000 0.963 11 N CB 0.242 38.727 38.487 -0.003 0.000 1.276 11 N HN 0.528 nan 8.380 nan 0.000 0.510 12 W N 3.348 124.595 121.300 -0.090 0.000 2.468 12 W HA -0.006 4.654 4.660 -0.000 0.000 0.262 12 W C 1.103 177.589 176.519 -0.056 0.000 1.241 12 W CA -0.224 57.072 57.345 -0.082 0.000 1.232 12 W CB -0.837 28.576 29.460 -0.079 0.000 1.124 12 W HN 0.464 nan 8.180 nan 0.000 0.597 13 K N -1.330 119.140 120.400 0.117 0.000 2.009 13 K HA -0.332 3.988 4.320 -0.000 0.000 0.262 13 K C 0.371 177.027 176.600 0.093 0.000 1.647 13 K CA 1.349 57.657 56.287 0.036 0.000 0.655 13 K CB -1.551 30.960 32.500 0.017 0.000 0.797 13 K HN 0.064 nan 8.250 nan 0.000 0.855 14 M N 2.598 122.243 119.600 0.076 0.000 3.347 14 M HA 0.126 4.606 4.480 -0.000 0.000 0.260 14 M C -1.210 175.143 176.300 0.089 0.000 1.362 14 M CA 0.004 55.358 55.300 0.090 0.000 1.497 14 M CB -0.305 32.338 32.600 0.072 0.000 1.080 14 M HN 0.310 nan 8.290 nan 0.000 0.592 15 N N 1.827 120.592 118.700 0.109 0.000 2.264 15 N HA 0.725 5.465 4.740 -0.000 0.000 0.288 15 N C -0.627 174.899 175.510 0.028 0.000 1.094 15 N CA 0.112 53.195 53.050 0.054 0.000 0.817 15 N CB 2.225 40.722 38.487 0.017 0.000 1.604 15 N HN 0.716 nan 8.380 nan 0.000 0.473 16 G N 1.080 109.855 108.800 -0.042 0.000 2.707 16 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.686 16 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.686 16 G C -1.309 173.488 174.900 -0.172 0.000 1.315 16 G CA -0.824 44.188 45.100 -0.145 0.000 0.832 16 G HN 0.554 nan 8.290 nan 0.000 0.573 17 R N -0.312 119.984 120.500 -0.339 0.000 2.795 17 R HA 0.483 4.823 4.340 -0.000 0.000 0.268 17 R C 1.073 176.969 176.300 -0.675 0.000 1.041 17 R CA -0.794 55.040 56.100 -0.444 0.000 0.927 17 R CB 0.834 31.034 30.300 -0.167 0.000 1.235 17 R HN 0.500 nan 8.270 nan 0.000 0.463 18 K N 1.122 121.062 120.400 -0.766 0.000 2.052 18 K HA -0.284 4.036 4.320 -0.000 0.000 0.215 18 K C 1.753 178.124 176.600 -0.381 0.000 1.053 18 K CA 2.046 57.802 56.287 -0.885 0.000 0.934 18 K CB -0.103 32.030 32.500 -0.610 0.000 0.717 18 K HN 0.456 nan 8.250 nan 0.000 0.450 19 Q N 1.104 120.763 119.800 -0.235 0.000 1.985 19 Q HA -0.157 4.183 4.340 -0.000 0.000 0.207 19 Q C 2.145 178.071 176.000 -0.123 0.000 0.996 19 Q CA 2.989 58.719 55.803 -0.122 0.000 0.851 19 Q CB -0.407 28.270 28.738 -0.100 0.000 0.921 19 Q HN 0.440 nan 8.270 nan 0.000 0.418 20 S N -0.844 114.755 115.700 -0.170 0.000 2.383 20 S HA -0.105 4.365 4.470 -0.000 0.000 0.227 20 S C 1.832 176.291 174.600 -0.235 0.000 1.026 20 S CA 1.032 59.122 58.200 -0.182 0.000 0.981 20 S CB -0.365 62.719 63.200 -0.193 0.000 0.818 20 S HN 0.296 nan 8.310 nan 0.000 0.472 21 L N 2.414 123.473 121.223 -0.275 0.000 2.044 21 L HA 0.229 4.569 4.340 -0.000 0.000 0.205 21 L C 2.829 179.681 176.870 -0.031 0.000 1.075 21 L CA 1.664 56.338 54.840 -0.277 0.000 0.747 21 L CB -1.719 40.185 42.059 -0.258 0.000 0.903 21 L HN 0.480 nan 8.230 nan 0.000 0.435 22 G N -1.427 107.462 108.800 0.147 0.000 2.442 22 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.219 22 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.219 22 G C 1.581 176.505 174.900 0.039 0.000 1.141 22 G CA 0.724 45.955 45.100 0.218 0.000 0.763 22 G HN 0.446 nan 8.290 nan 0.000 0.554 23 E N -0.455 119.730 120.200 -0.024 0.000 2.106 23 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 23 E C 2.371 178.923 176.600 -0.079 0.000 0.984 23 E CA 0.715 57.084 56.400 -0.051 0.000 0.806 23 E CB -0.108 29.549 29.700 -0.072 0.000 0.750 23 E HN 0.365 nan 8.360 nan 0.000 0.458 24 L N 0.908 122.042 121.223 -0.148 0.000 2.027 24 L HA -0.107 4.233 4.340 -0.000 0.000 0.206 24 L C 2.021 178.832 176.870 -0.098 0.000 1.074 24 L CA 1.537 56.254 54.840 -0.205 0.000 0.745 24 L CB -0.391 41.386 42.059 -0.470 0.000 0.898 24 L HN 0.155 nan 8.230 nan 0.000 0.433 25 I N -0.057 120.484 120.570 -0.049 0.000 2.335 25 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 25 I C 2.422 178.551 176.117 0.021 0.000 1.129 25 I CA 1.176 62.499 61.300 0.038 0.000 1.402 25 I CB -1.130 36.900 38.000 0.049 0.000 1.069 25 I HN 0.479 nan 8.210 nan 0.000 0.424 26 G N 0.356 109.156 108.800 -0.000 0.000 2.418 26 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 26 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 26 G C 1.651 176.558 174.900 0.011 0.000 1.158 26 G CA 1.292 46.394 45.100 0.003 0.000 0.771 26 G HN 0.271 nan 8.290 nan 0.000 0.545 27 T N 1.399 115.957 114.554 0.007 0.000 2.746 27 T HA -0.027 4.323 4.350 -0.000 0.000 0.267 27 T C 2.424 177.154 174.700 0.051 0.000 1.039 27 T CA 0.981 63.094 62.100 0.022 0.000 1.142 27 T CB -0.186 68.691 68.868 0.014 0.000 0.866 27 T HN 0.153 nan 8.240 nan 0.000 0.444 28 L N 0.844 122.112 121.223 0.075 0.000 2.072 28 L HA -0.033 4.307 4.340 -0.000 0.000 0.205 28 L C 2.534 179.453 176.870 0.080 0.000 1.079 28 L CA 0.865 55.774 54.840 0.114 0.000 0.752 28 L CB -0.682 41.482 42.059 0.176 0.000 0.906 28 L HN 0.155 nan 8.230 nan 0.000 0.436 29 N N 0.747 119.483 118.700 0.060 0.000 2.149 29 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 29 N C 1.618 177.149 175.510 0.034 0.000 1.019 29 N CA 1.608 54.683 53.050 0.041 0.000 0.857 29 N CB -0.202 38.299 38.487 0.024 0.000 0.997 29 N HN 0.320 nan 8.380 nan 0.000 0.426 30 A N -0.703 122.136 122.820 0.031 0.000 2.275 30 A HA 0.543 4.863 4.320 -0.000 0.000 0.212 30 A C 0.963 178.564 177.584 0.029 0.000 1.201 30 A CA 0.151 52.203 52.037 0.025 0.000 0.843 30 A CB -0.126 18.884 19.000 0.018 0.000 0.873 30 A HN 0.273 nan 8.150 nan 0.000 0.492 31 A N 0.677 123.521 122.820 0.040 0.000 2.257 31 A HA 0.582 4.902 4.320 -0.000 0.000 0.289 31 A C 0.190 177.796 177.584 0.036 0.000 1.095 31 A CA -0.450 51.612 52.037 0.041 0.000 0.836 31 A CB 0.253 19.290 19.000 0.061 0.000 1.111 31 A HN 0.446 nan 8.150 nan 0.000 0.497 32 K N 0.808 121.226 120.400 0.029 0.000 2.527 32 K HA 0.518 4.838 4.320 -0.000 0.000 0.240 32 K C -0.881 175.732 176.600 0.022 0.000 0.989 32 K CA -0.515 55.787 56.287 0.025 0.000 0.985 32 K CB 1.238 33.749 32.500 0.017 0.000 1.221 32 K HN 0.424 nan 8.250 nan 0.000 0.458 33 V N 3.085 123.016 119.914 0.029 0.000 2.614 33 V HA 0.233 4.353 4.120 -0.000 0.000 0.291 33 V C -2.290 173.819 176.094 0.024 0.000 1.049 33 V CA -1.590 60.726 62.300 0.025 0.000 1.038 33 V CB 0.358 32.200 31.823 0.033 0.000 0.980 33 V HN 0.644 nan 8.190 nan 0.000 0.481 34 P HA 0.132 nan 4.420 nan 0.000 0.262 34 P C 0.386 177.707 177.300 0.034 0.000 1.182 34 P CA 0.492 63.604 63.100 0.020 0.000 0.761 34 P CB 0.745 32.451 31.700 0.010 0.000 0.795 35 A N 3.218 126.057 122.820 0.031 0.000 2.259 35 A HA -0.156 4.164 4.320 -0.000 0.000 0.212 35 A C 1.039 178.653 177.584 0.050 0.000 1.178 35 A CA 1.566 53.626 52.037 0.039 0.000 0.734 35 A CB -0.931 18.089 19.000 0.032 0.000 0.774 35 A HN 0.649 nan 8.150 nan 0.000 0.481 36 D N -1.724 118.708 120.400 0.053 0.000 2.395 36 D HA 0.113 4.753 4.640 -0.000 0.000 0.213 36 D C 0.499 176.867 176.300 0.115 0.000 1.110 36 D CA 0.586 54.629 54.000 0.070 0.000 0.835 36 D CB -0.245 40.583 40.800 0.048 0.000 0.965 36 D HN 0.270 nan 8.370 nan 0.000 0.505 37 T N -2.647 111.976 114.554 0.115 0.000 2.863 37 T HA 0.490 4.840 4.350 -0.000 0.000 0.285 37 T C -0.686 174.063 174.700 0.081 0.000 1.009 37 T CA -0.968 61.233 62.100 0.169 0.000 0.989 37 T CB 2.452 71.451 68.868 0.217 0.000 1.004 37 T HN 0.026 nan 8.240 nan 0.000 0.455 38 E N 2.212 122.427 120.200 0.025 0.000 2.109 38 E HA 0.530 4.880 4.350 -0.000 0.000 0.278 38 E C -1.130 175.261 176.600 -0.350 0.000 0.954 38 E CA -0.839 55.512 56.400 -0.081 0.000 0.779 38 E CB 1.042 30.764 29.700 0.036 0.000 1.093 38 E HN 0.593 nan 8.360 nan 0.000 0.401 39 V N 4.791 124.562 119.914 -0.238 0.000 2.417 39 V HA 0.439 4.559 4.120 -0.000 0.000 0.291 39 V C -0.264 175.687 176.094 -0.237 0.000 1.024 39 V CA -0.775 61.379 62.300 -0.244 0.000 0.861 39 V CB 1.497 33.301 31.823 -0.031 0.000 0.985 39 V HN 0.447 nan 8.190 nan 0.000 0.436 40 V N 2.856 122.576 119.914 -0.323 0.000 2.789 40 V HA 0.503 4.623 4.120 -0.000 0.000 0.311 40 V C -0.481 175.527 176.094 -0.143 0.000 1.073 40 V CA -0.480 61.664 62.300 -0.260 0.000 0.921 40 V CB 2.123 33.648 31.823 -0.498 0.000 1.009 40 V HN 0.969 nan 8.190 nan 0.000 0.426 41 C N 3.358 122.537 119.300 -0.201 0.000 2.369 41 C HA 0.816 5.276 4.460 -0.000 0.000 0.322 41 C C 0.614 175.233 174.990 -0.618 0.000 1.258 41 C CA -0.670 58.078 59.018 -0.449 0.000 1.487 41 C CB 0.786 28.264 27.740 -0.437 0.000 2.165 41 C HN 1.008 nan 8.230 nan 0.000 0.483 42 A N 5.640 128.021 122.820 -0.732 0.000 2.540 42 A HA 0.675 4.995 4.320 -0.000 0.000 0.340 42 A C -2.749 174.431 177.584 -0.673 0.000 1.424 42 A CA -1.058 50.669 52.037 -0.516 0.000 0.940 42 A CB -0.062 18.782 19.000 -0.260 0.000 1.149 42 A HN 0.630 nan 8.150 nan 0.000 0.505 43 P HA 0.341 nan 4.420 nan 0.000 0.276 43 P C -2.644 174.681 177.300 0.042 0.000 1.252 43 P CA -1.470 61.466 63.100 -0.273 0.000 0.802 43 P CB 0.111 31.732 31.700 -0.131 0.000 1.035 44 P HA -0.027 nan 4.420 nan 0.000 0.266 44 P C 0.895 178.247 177.300 0.087 0.000 1.193 44 P CA 0.747 63.955 63.100 0.181 0.000 0.770 44 P CB -0.043 31.857 31.700 0.334 0.000 0.836 45 T N 1.761 116.313 114.554 -0.004 0.000 2.737 45 T HA -0.223 4.127 4.350 -0.000 0.000 0.269 45 T C 1.652 176.310 174.700 -0.070 0.000 1.040 45 T CA 2.002 64.081 62.100 -0.036 0.000 1.142 45 T CB -0.577 68.255 68.868 -0.060 0.000 0.861 45 T HN 0.478 nan 8.240 nan 0.000 0.456 46 A N -0.082 122.627 122.820 -0.185 0.000 2.168 46 A HA 0.045 4.365 4.320 -0.000 0.000 0.215 46 A C 1.085 178.454 177.584 -0.358 0.000 1.152 46 A CA 0.785 52.616 52.037 -0.343 0.000 0.716 46 A CB -0.472 18.189 19.000 -0.565 0.000 0.794 46 A HN 0.625 nan 8.150 nan 0.000 0.465 47 Y N -1.347 119.002 120.300 0.082 0.000 2.660 47 Y HA 0.371 4.920 4.550 -0.000 0.000 0.254 47 Y C 1.428 177.444 175.900 0.194 0.000 1.176 47 Y CA -1.107 57.099 58.100 0.176 0.000 1.195 47 Y CB -0.303 38.284 38.460 0.212 0.000 1.190 47 Y HN 0.192 nan 8.280 nan 0.000 0.535 48 I N -0.105 120.583 120.570 0.198 0.000 2.226 48 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 48 I C 2.162 178.350 176.117 0.118 0.000 1.100 48 I CA 1.768 63.133 61.300 0.108 0.000 1.374 48 I CB 0.044 38.071 38.000 0.046 0.000 1.057 48 I HN 0.189 nan 8.210 nan 0.000 0.413 49 D N 0.694 121.175 120.400 0.136 0.000 2.097 49 D HA -0.226 4.414 4.640 -0.000 0.000 0.197 49 D C 2.034 178.423 176.300 0.148 0.000 0.984 49 D CA 1.187 55.256 54.000 0.115 0.000 0.826 49 D CB -0.166 40.697 40.800 0.106 0.000 0.973 49 D HN 0.221 nan 8.370 nan 0.000 0.460 50 F N 1.414 121.439 119.950 0.126 0.000 2.043 50 F HA -0.218 4.309 4.527 -0.000 0.000 0.297 50 F C 2.155 178.029 175.800 0.123 0.000 1.121 50 F CA 2.396 60.482 58.000 0.144 0.000 1.199 50 F CB -0.813 38.333 39.000 0.244 0.000 0.968 50 F HN 0.009 nan 8.300 nan 0.000 0.478 51 A N 0.448 123.359 122.820 0.153 0.000 1.873 51 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 51 A C 2.229 179.777 177.584 -0.061 0.000 1.193 51 A CA 2.210 54.271 52.037 0.041 0.000 0.629 51 A CB -0.981 18.125 19.000 0.177 0.000 0.826 51 A HN 0.468 nan 8.150 nan 0.000 0.447 52 R N 0.039 120.528 120.500 -0.019 0.000 2.105 52 R HA -0.145 4.195 4.340 -0.000 0.000 0.239 52 R C 2.228 178.497 176.300 -0.052 0.000 1.135 52 R CA 2.209 58.297 56.100 -0.021 0.000 0.967 52 R CB -0.621 29.682 30.300 0.005 0.000 0.861 52 R HN 0.723 nan 8.270 nan 0.000 0.442 53 Q N -0.382 119.366 119.800 -0.087 0.000 2.079 53 Q HA -0.083 4.257 4.340 -0.000 0.000 0.200 53 Q C 1.543 177.454 176.000 -0.148 0.000 0.974 53 Q CA 1.206 56.950 55.803 -0.100 0.000 0.840 53 Q CB 0.044 28.726 28.738 -0.093 0.000 0.898 53 Q HN 0.168 nan 8.270 nan 0.000 0.430 54 K N -0.106 120.132 120.400 -0.269 0.000 2.361 54 K HA 0.076 4.396 4.320 -0.000 0.000 0.196 54 K C 0.520 177.044 176.600 -0.126 0.000 1.039 54 K CA 0.041 56.176 56.287 -0.253 0.000 1.001 54 K CB 0.081 32.290 32.500 -0.486 0.000 0.795 54 K HN 0.085 nan 8.250 nan 0.000 0.495 55 L N 2.397 123.568 121.223 -0.088 0.000 2.380 55 L HA 0.068 4.409 4.340 -0.000 0.000 0.273 55 L C 0.071 176.939 176.870 -0.004 0.000 1.138 55 L CA -0.303 54.528 54.840 -0.016 0.000 0.832 55 L CB 0.350 42.414 42.059 0.009 0.000 1.124 55 L HN 0.106 nan 8.230 nan 0.000 0.454 56 D N 5.985 126.395 120.400 0.016 0.000 2.458 56 D HA 0.057 4.697 4.640 -0.000 0.000 0.243 56 D C -1.244 175.071 176.300 0.026 0.000 1.146 56 D CA -0.728 53.283 54.000 0.019 0.000 0.877 56 D CB 1.074 41.892 40.800 0.029 0.000 1.176 56 D HN 0.380 nan 8.370 nan 0.000 0.461 57 P HA -0.263 nan 4.420 nan 0.000 0.221 57 P C 0.729 178.054 177.300 0.041 0.000 1.141 57 P CA 1.372 64.490 63.100 0.029 0.000 0.794 57 P CB -0.054 31.660 31.700 0.024 0.000 0.764 58 K N -0.318 120.107 120.400 0.041 0.000 2.155 58 K HA -0.006 4.314 4.320 -0.000 0.000 0.203 58 K C 1.133 177.766 176.600 0.056 0.000 1.052 58 K CA 0.657 56.973 56.287 0.048 0.000 0.948 58 K CB -0.399 32.128 32.500 0.044 0.000 0.728 58 K HN 0.173 nan 8.250 nan 0.000 0.448 59 I N 2.028 122.631 120.570 0.055 0.000 2.385 59 I HA 0.233 4.403 4.170 -0.000 0.000 0.294 59 I C 0.048 176.200 176.117 0.059 0.000 0.988 59 I CA -1.004 60.330 61.300 0.056 0.000 1.265 59 I CB 1.663 39.705 38.000 0.070 0.000 1.388 59 I HN 0.152 nan 8.210 nan 0.000 0.480 60 A N 6.189 129.050 122.820 0.069 0.000 2.286 60 A HA 0.700 5.020 4.320 -0.000 0.000 0.286 60 A C -0.375 177.250 177.584 0.068 0.000 1.097 60 A CA -0.432 51.680 52.037 0.124 0.000 0.821 60 A CB 0.952 20.127 19.000 0.292 0.000 1.076 60 A HN 0.471 nan 8.150 nan 0.000 0.490 61 V N 0.508 120.474 119.914 0.088 0.000 2.547 61 V HA 0.693 4.813 4.120 -0.000 0.000 0.299 61 V C 0.410 176.553 176.094 0.082 0.000 1.040 61 V CA 0.016 62.322 62.300 0.010 0.000 0.913 61 V CB 1.418 33.237 31.823 -0.006 0.000 0.992 61 V HN 1.238 nan 8.190 nan 0.000 0.449 62 A N 3.276 126.095 122.820 -0.001 0.000 2.393 62 A HA 0.921 5.241 4.320 -0.000 0.000 0.306 62 A C -0.094 177.485 177.584 -0.007 0.000 1.050 62 A CA -0.273 51.811 52.037 0.078 0.000 0.724 62 A CB 1.529 20.577 19.000 0.080 0.000 1.248 62 A HN 1.266 nan 8.150 nan 0.000 0.424 63 A N 0.837 123.678 122.820 0.035 0.000 2.313 63 A HA 0.512 4.832 4.320 -0.000 0.000 0.261 63 A C 0.569 178.145 177.584 -0.013 0.000 1.090 63 A CA -0.202 51.835 52.037 -0.001 0.000 0.807 63 A CB 0.186 19.196 19.000 0.016 0.000 1.055 63 A HN 0.860 nan 8.150 nan 0.000 0.492 64 Q N -0.338 119.439 119.800 -0.038 0.000 2.319 64 Q HA 0.151 4.491 4.340 -0.000 0.000 0.202 64 Q C -0.313 175.668 176.000 -0.031 0.000 0.896 64 Q CA 0.137 55.910 55.803 -0.051 0.000 0.942 64 Q CB 0.230 28.919 28.738 -0.082 0.000 1.083 64 Q HN 0.699 nan 8.270 nan 0.000 0.510 65 N N -0.613 118.076 118.700 -0.017 0.000 3.836 65 N HA 0.251 4.991 4.740 -0.000 0.000 0.229 65 N C -1.993 173.516 175.510 -0.001 0.000 1.375 65 N CA -0.298 52.744 53.050 -0.013 0.000 0.838 65 N CB 1.084 39.542 38.487 -0.048 0.000 1.447 65 N HN 0.134 nan 8.380 nan 0.000 0.458 66 C N -1.585 117.721 119.300 0.010 0.000 3.165 66 C HA 0.673 5.133 4.460 -0.000 0.000 0.345 66 C C -1.525 173.507 174.990 0.070 0.000 1.367 66 C CA -1.011 58.027 59.018 0.034 0.000 1.205 66 C CB -0.006 27.757 27.740 0.038 0.000 1.447 66 C HN 0.684 nan 8.230 nan 0.000 0.451 67 Y N 1.602 121.827 120.300 -0.125 0.000 2.565 67 Y HA 0.640 5.190 4.550 -0.000 0.000 0.325 67 Y C 1.488 177.226 175.900 -0.271 0.000 1.221 67 Y CA -0.484 57.485 58.100 -0.219 0.000 1.316 67 Y CB 1.352 39.638 38.460 -0.291 0.000 1.404 67 Y HN 0.856 nan 8.280 nan 0.000 0.527 68 K N 0.194 120.003 120.400 -0.984 0.000 2.417 68 K HA 0.411 4.731 4.320 -0.000 0.000 0.196 68 K C -1.070 174.876 176.600 -1.091 0.000 1.023 68 K CA 0.244 56.011 56.287 -0.867 0.000 1.122 68 K CB 0.107 32.148 32.500 -0.764 0.000 0.850 68 K HN 0.178 nan 8.250 nan 0.000 0.521 69 V N 1.360 120.742 119.914 -0.887 0.000 2.876 69 V HA 0.058 4.178 4.120 -0.000 0.000 0.312 69 V C 1.262 177.217 176.094 -0.231 0.000 1.085 69 V CA -0.636 61.336 62.300 -0.546 0.000 0.945 69 V CB 2.038 33.807 31.823 -0.090 0.000 1.017 69 V HN 0.403 nan 8.190 nan 0.000 0.428 70 T N 0.059 114.663 114.554 0.083 0.000 2.788 70 T HA 0.008 4.358 4.350 -0.000 0.000 0.268 70 T C 0.655 175.432 174.700 0.129 0.000 1.044 70 T CA 1.101 63.313 62.100 0.187 0.000 1.139 70 T CB -0.110 68.863 68.868 0.175 0.000 0.867 70 T HN 0.568 nan 8.240 nan 0.000 0.454 71 N N -0.036 118.745 118.700 0.135 0.000 2.710 71 N HA 0.611 5.351 4.740 -0.000 0.000 0.257 71 N C -0.592 175.029 175.510 0.186 0.000 1.327 71 N CA -0.032 53.099 53.050 0.135 0.000 0.861 71 N CB 2.050 40.586 38.487 0.080 0.000 1.532 71 N HN 0.599 nan 8.380 nan 0.000 0.499 72 G N -0.909 107.974 108.800 0.139 0.000 2.337 72 G HA2 0.440 4.400 3.960 -0.000 0.000 0.298 72 G HA3 0.440 4.400 3.960 -0.000 0.000 0.298 72 G C -1.548 173.154 174.900 -0.330 0.000 1.335 72 G CA -0.249 44.843 45.100 -0.012 0.000 0.875 72 G HN 0.571 nan 8.290 nan 0.000 0.579 73 A N 0.044 122.424 122.820 -0.734 0.000 3.030 73 A HA 0.601 4.921 4.320 -0.000 0.000 0.273 73 A C -0.574 176.389 177.584 -1.034 0.000 1.841 73 A CA 0.166 51.786 52.037 -0.695 0.000 1.479 73 A CB -1.253 17.436 19.000 -0.518 0.000 1.048 73 A HN 0.927 nan 8.150 nan 0.000 0.612 74 F N 0.322 120.197 119.950 -0.125 0.000 2.646 74 F HA 0.189 4.716 4.527 0.000 0.000 0.336 74 F C 0.693 176.375 175.800 -0.197 0.000 1.437 74 F CA -0.796 57.068 58.000 -0.226 0.000 1.142 74 F CB 0.137 38.888 39.000 -0.415 0.000 1.530 74 F HN 0.154 nan 8.300 nan 0.000 0.591 75 T N 0.911 115.437 114.554 -0.047 0.000 2.867 75 T HA 0.282 4.632 4.350 -0.000 0.000 0.290 75 T C 1.314 175.981 174.700 -0.054 0.000 1.025 75 T CA 1.811 63.880 62.100 -0.050 0.000 1.146 75 T CB 0.402 69.237 68.868 -0.055 0.000 1.024 75 T HN 1.004 nan 8.240 nan 0.000 0.519 76 G N 2.589 111.355 108.800 -0.056 0.000 2.253 76 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.251 76 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.251 76 G C 0.073 174.920 174.900 -0.088 0.000 0.998 76 G CA -0.063 44.994 45.100 -0.072 0.000 0.621 76 G HN 0.652 nan 8.290 nan 0.000 0.524 77 E N 0.498 120.643 120.200 -0.092 0.000 2.283 77 E HA 0.700 5.050 4.350 -0.000 0.000 0.267 77 E C 0.688 177.264 176.600 -0.039 0.000 1.045 77 E CA -0.186 56.148 56.400 -0.110 0.000 0.884 77 E CB 1.708 31.251 29.700 -0.261 0.000 1.106 77 E HN 0.878 nan 8.360 nan 0.000 0.408 78 I N -2.483 118.080 120.570 -0.011 0.000 2.828 78 I HA 0.541 4.711 4.170 -0.000 0.000 0.302 78 I C -0.162 175.989 176.117 0.057 0.000 1.101 78 I CA -0.956 60.357 61.300 0.021 0.000 1.031 78 I CB 2.242 40.246 38.000 0.007 0.000 1.231 78 I HN 0.347 nan 8.210 nan 0.000 0.427 79 S N 2.130 117.872 115.700 0.070 0.000 2.638 79 S HA 0.614 5.084 4.470 -0.000 0.000 0.298 79 S C -2.180 172.475 174.600 0.092 0.000 1.111 79 S CA -1.427 56.828 58.200 0.092 0.000 1.027 79 S CB 1.601 64.869 63.200 0.113 0.000 1.064 79 S HN 0.571 nan 8.310 nan 0.000 0.525 80 P HA 0.006 nan 4.420 nan 0.000 0.218 80 P C 1.550 178.878 177.300 0.046 0.000 1.146 80 P CA 1.510 64.660 63.100 0.083 0.000 0.813 80 P CB -0.339 31.420 31.700 0.100 0.000 0.778 81 G N -1.125 107.715 108.800 0.066 0.000 2.422 81 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 81 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 81 G C 1.355 176.272 174.900 0.028 0.000 1.140 81 G CA 0.621 45.742 45.100 0.035 0.000 0.775 81 G HN 0.227 nan 8.290 nan 0.000 0.545 82 M N -0.034 119.589 119.600 0.037 0.000 2.123 82 M HA 0.159 4.639 4.480 -0.000 0.000 0.263 82 M C 2.513 178.826 176.300 0.022 0.000 1.069 82 M CA 0.975 56.292 55.300 0.028 0.000 1.133 82 M CB -0.385 32.232 32.600 0.029 0.000 1.356 82 M HN 0.107 nan 8.290 nan 0.000 0.415 83 I N 0.652 121.237 120.570 0.025 0.000 2.194 83 I HA -0.338 3.832 4.170 -0.000 0.000 0.246 83 I C 2.370 178.496 176.117 0.014 0.000 1.093 83 I CA 1.606 62.919 61.300 0.021 0.000 1.355 83 I CB -0.487 37.528 38.000 0.025 0.000 1.046 83 I HN 0.315 nan 8.210 nan 0.000 0.413 84 K N 0.291 120.694 120.400 0.005 0.000 2.025 84 K HA -0.218 4.102 4.320 -0.000 0.000 0.207 84 K C 1.777 178.377 176.600 0.000 0.000 1.049 84 K CA 1.756 58.038 56.287 -0.008 0.000 0.933 84 K CB -0.301 32.185 32.500 -0.023 0.000 0.714 84 K HN 0.174 nan 8.250 nan 0.000 0.438 85 D N 0.261 120.665 120.400 0.006 0.000 2.271 85 D HA -0.161 4.479 4.640 -0.000 0.000 0.207 85 D C 0.797 177.105 176.300 0.013 0.000 0.983 85 D CA 0.919 54.924 54.000 0.009 0.000 0.878 85 D CB 0.066 40.874 40.800 0.013 0.000 0.920 85 D HN 0.203 nan 8.370 nan 0.000 0.479 86 C N -0.987 118.322 119.300 0.016 0.000 2.754 86 C HA 0.583 5.043 4.460 -0.000 0.000 0.276 86 C C 1.821 176.823 174.990 0.020 0.000 1.264 86 C CA 0.172 59.203 59.018 0.022 0.000 1.700 86 C CB -0.641 27.116 27.740 0.029 0.000 1.885 86 C HN 0.575 nan 8.230 nan 0.000 0.607 87 G N 0.814 109.623 108.800 0.015 0.000 2.176 87 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.253 87 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.253 87 G C 0.166 175.080 174.900 0.024 0.000 0.979 87 G CA 0.184 45.293 45.100 0.015 0.000 0.641 87 G HN 0.926 nan 8.290 nan 0.000 0.530 88 A N 0.522 123.359 122.820 0.027 0.000 2.409 88 A HA 0.701 5.021 4.320 -0.000 0.000 0.262 88 A C 1.333 178.937 177.584 0.034 0.000 1.113 88 A CA 1.257 53.323 52.037 0.047 0.000 0.790 88 A CB 0.453 19.480 19.000 0.045 0.000 1.046 88 A HN 1.425 nan 8.150 nan 0.000 0.496 89 T N -1.589 113.003 114.554 0.062 0.000 3.092 89 T HA 0.334 4.684 4.350 -0.000 0.000 0.258 89 T C -0.243 174.316 174.700 -0.234 0.000 1.031 89 T CA -0.139 61.916 62.100 -0.074 0.000 0.925 89 T CB -0.345 68.474 68.868 -0.082 0.000 1.036 89 T HN 0.576 nan 8.240 nan 0.000 0.544 90 W N 0.259 121.566 121.300 0.011 0.000 3.062 90 W HA 0.659 5.319 4.660 0.000 0.000 0.336 90 W C -1.652 174.866 176.519 -0.000 0.000 1.224 90 W CA -0.992 56.364 57.345 0.019 0.000 1.159 90 W CB 2.034 31.532 29.460 0.063 0.000 1.454 90 W HN -0.078 nan 8.180 nan 0.000 0.569 91 V N 1.384 121.489 119.914 0.319 0.000 2.711 91 V HA 0.414 4.534 4.120 -0.000 0.000 0.304 91 V C -0.761 175.428 176.094 0.159 0.000 1.097 91 V CA -1.172 61.227 62.300 0.165 0.000 0.906 91 V CB 0.953 32.827 31.823 0.085 0.000 1.015 91 V HN 0.302 nan 8.190 nan 0.000 0.427 92 V N 5.962 125.937 119.914 0.102 0.000 2.488 92 V HA 0.424 4.544 4.120 -0.000 0.000 0.277 92 V C -0.022 176.114 176.094 0.071 0.000 1.046 92 V CA 0.046 62.400 62.300 0.089 0.000 0.986 92 V CB 1.048 32.908 31.823 0.063 0.000 0.989 92 V HN 0.681 nan 8.190 nan 0.000 0.475 93 L N 3.723 124.985 121.223 0.065 0.000 2.381 93 L HA 0.735 5.075 4.340 -0.000 0.000 0.268 93 L C 0.966 177.856 176.870 0.032 0.000 0.997 93 L CA -0.308 54.554 54.840 0.038 0.000 0.818 93 L CB 1.936 44.002 42.059 0.011 0.000 1.310 93 L HN 0.818 nan 8.230 nan 0.000 0.416 94 G N 0.305 109.119 108.800 0.024 0.000 2.143 94 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.248 94 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.248 94 G C 0.307 175.207 174.900 -0.001 0.000 0.991 94 G CA -0.029 45.069 45.100 -0.004 0.000 0.689 94 G HN 0.782 nan 8.290 nan 0.000 0.522 95 H N 1.312 120.366 119.070 -0.026 0.000 2.972 95 H HA 0.207 4.763 4.556 0.000 0.000 0.343 95 H C 2.157 177.455 175.328 -0.049 0.000 1.054 95 H CA 1.187 57.222 56.048 -0.021 0.000 1.412 95 H CB 0.886 30.653 29.762 0.008 0.000 1.385 95 H HN 0.415 nan 8.280 nan 0.000 0.600 96 S N 3.266 118.724 115.700 -0.403 0.000 2.392 96 S HA -0.249 4.221 4.470 -0.000 0.000 0.232 96 S C 1.596 176.192 174.600 -0.006 0.000 1.041 96 S CA 1.750 59.825 58.200 -0.209 0.000 1.026 96 S CB -0.196 62.956 63.200 -0.079 0.000 0.845 96 S HN 0.770 nan 8.310 nan 0.000 0.465 97 E N 0.841 121.207 120.200 0.278 0.000 2.110 97 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 97 E C 2.508 179.283 176.600 0.293 0.000 0.988 97 E CA 0.982 57.553 56.400 0.285 0.000 0.804 97 E CB -0.033 29.889 29.700 0.371 0.000 0.745 97 E HN 0.349 nan 8.360 nan 0.000 0.458 98 R N 0.615 121.301 120.500 0.311 0.000 2.075 98 R HA -0.022 4.318 4.340 -0.000 0.000 0.232 98 R C 2.212 178.595 176.300 0.139 0.000 1.126 98 R CA 1.151 57.442 56.100 0.317 0.000 0.963 98 R CB -0.552 29.841 30.300 0.156 0.000 0.858 98 R HN 0.171 nan 8.270 nan 0.000 0.435 99 R N -0.573 119.875 120.500 -0.087 0.000 2.066 99 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 99 R C 2.109 178.270 176.300 -0.231 0.000 1.131 99 R CA 1.623 57.580 56.100 -0.237 0.000 0.955 99 R CB -0.301 29.703 30.300 -0.493 0.000 0.851 99 R HN 0.498 nan 8.270 nan 0.000 0.432 100 H N -0.843 118.242 119.070 0.025 0.000 2.284 100 H HA 0.044 4.600 4.556 0.000 0.000 0.314 100 H C 2.168 177.440 175.328 -0.093 0.000 1.058 100 H CA 0.798 56.832 56.048 -0.024 0.000 1.394 100 H CB -0.178 29.564 29.762 -0.033 0.000 1.431 100 H HN -0.147 nan 8.280 nan 0.000 0.537 101 V N 0.655 120.526 119.914 -0.073 0.000 2.324 101 V HA -0.262 3.858 4.120 -0.000 0.000 0.250 101 V C 1.294 177.029 176.094 -0.598 0.000 1.060 101 V CA 1.876 63.929 62.300 -0.413 0.000 1.042 101 V CB -0.477 30.923 31.823 -0.705 0.000 0.650 101 V HN 0.324 nan 8.190 nan 0.000 0.450 102 F N -0.127 119.843 119.950 0.034 0.000 2.695 102 F HA 0.496 5.023 4.527 0.000 0.000 0.303 102 F C 1.763 177.571 175.800 0.014 0.000 1.091 102 F CA 0.362 58.373 58.000 0.019 0.000 1.300 102 F CB -0.310 38.697 39.000 0.012 0.000 1.071 102 F HN 0.218 nan 8.300 nan 0.000 0.578 103 G N 1.032 109.895 108.800 0.104 0.000 2.198 103 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 103 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 103 G C 0.019 174.959 174.900 0.067 0.000 1.025 103 G CA -0.162 44.982 45.100 0.073 0.000 0.769 103 G HN 0.410 nan 8.290 nan 0.000 0.507 104 E N 0.971 121.211 120.200 0.068 0.000 2.324 104 E HA 0.367 4.717 4.350 -0.000 0.000 0.271 104 E C 1.023 177.626 176.600 0.004 0.000 1.028 104 E CA 0.447 56.871 56.400 0.040 0.000 0.890 104 E CB 0.809 30.532 29.700 0.039 0.000 1.004 104 E HN 0.570 nan 8.360 nan 0.000 0.431 105 S N 2.370 118.074 115.700 0.007 0.000 2.632 105 S HA 0.102 4.572 4.470 -0.000 0.000 0.267 105 S C 0.673 175.265 174.600 -0.014 0.000 1.276 105 S CA -0.795 57.405 58.200 -0.000 0.000 0.998 105 S CB 1.319 64.523 63.200 0.006 0.000 0.953 105 S HN 0.424 nan 8.310 nan 0.000 0.547 106 D N 0.614 121.007 120.400 -0.012 0.000 2.144 106 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 106 D C 1.707 177.993 176.300 -0.023 0.000 0.984 106 D CA 1.318 55.307 54.000 -0.018 0.000 0.834 106 D CB -0.149 40.646 40.800 -0.008 0.000 0.955 106 D HN 0.851 nan 8.370 nan 0.000 0.465 107 E N 0.684 120.873 120.200 -0.018 0.000 2.038 107 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 107 E C 2.225 178.796 176.600 -0.049 0.000 1.000 107 E CA 0.543 56.928 56.400 -0.025 0.000 0.803 107 E CB -0.063 29.627 29.700 -0.016 0.000 0.750 107 E HN 0.119 nan 8.360 nan 0.000 0.448 108 L N 1.145 122.337 121.223 -0.052 0.000 2.046 108 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 108 L C 2.255 179.067 176.870 -0.096 0.000 1.077 108 L CA 1.516 56.303 54.840 -0.087 0.000 0.747 108 L CB -0.646 41.379 42.059 -0.057 0.000 0.896 108 L HN 0.310 nan 8.230 nan 0.000 0.432 109 I N 0.417 120.950 120.570 -0.062 0.000 2.286 109 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 109 I C 2.615 178.692 176.117 -0.066 0.000 1.115 109 I CA 1.257 62.522 61.300 -0.059 0.000 1.392 109 I CB -0.623 37.352 38.000 -0.042 0.000 1.065 109 I HN 0.366 nan 8.210 nan 0.000 0.418 110 G N -0.293 108.472 108.800 -0.059 0.000 2.432 110 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 110 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 110 G C 1.540 176.398 174.900 -0.070 0.000 1.135 110 G CA 0.410 45.476 45.100 -0.057 0.000 0.767 110 G HN 0.417 nan 8.290 nan 0.000 0.550 111 Q N -0.089 119.656 119.800 -0.091 0.000 2.187 111 Q HA 0.074 4.414 4.340 -0.000 0.000 0.199 111 Q C 2.474 178.401 176.000 -0.121 0.000 0.957 111 Q CA 0.850 56.586 55.803 -0.112 0.000 0.857 111 Q CB 0.004 28.648 28.738 -0.157 0.000 0.929 111 Q HN 0.389 nan 8.270 nan 0.000 0.453 112 K N 0.059 120.375 120.400 -0.139 0.000 2.103 112 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 112 K C 2.064 178.635 176.600 -0.048 0.000 1.052 112 K CA 1.051 57.267 56.287 -0.118 0.000 0.945 112 K CB 0.021 32.453 32.500 -0.113 0.000 0.722 112 K HN -0.005 nan 8.250 nan 0.000 0.443 113 V N 1.634 121.510 119.914 -0.065 0.000 2.261 113 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 113 V C 2.389 178.431 176.094 -0.086 0.000 1.047 113 V CA 2.173 64.427 62.300 -0.078 0.000 1.015 113 V CB -0.721 31.043 31.823 -0.098 0.000 0.642 113 V HN 0.361 nan 8.190 nan 0.000 0.446 114 A N -1.219 121.557 122.820 -0.073 0.000 1.933 114 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 114 A C 2.264 179.815 177.584 -0.054 0.000 1.175 114 A CA 1.947 53.941 52.037 -0.073 0.000 0.628 114 A CB -0.780 18.187 19.000 -0.055 0.000 0.814 114 A HN 0.713 nan 8.150 nan 0.000 0.444 115 H N -0.176 118.825 119.070 -0.115 0.000 2.307 115 H HA 0.015 4.571 4.556 -0.000 0.000 0.303 115 H C 2.412 177.681 175.328 -0.098 0.000 1.073 115 H CA 1.537 57.521 56.048 -0.106 0.000 1.338 115 H CB -0.273 29.413 29.762 -0.127 0.000 1.389 115 H HN 0.387 nan 8.280 nan 0.000 0.503 116 A N 1.772 124.599 122.820 0.012 0.000 1.884 116 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 116 A C 2.871 180.371 177.584 -0.139 0.000 1.197 116 A CA 1.873 53.884 52.037 -0.044 0.000 0.637 116 A CB -1.142 17.844 19.000 -0.023 0.000 0.827 116 A HN 0.450 nan 8.150 nan 0.000 0.450 117 L N -1.104 120.032 121.223 -0.146 0.000 2.017 117 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 117 L C 3.140 179.901 176.870 -0.181 0.000 1.073 117 L CA 1.171 55.907 54.840 -0.173 0.000 0.745 117 L CB -0.638 41.315 42.059 -0.178 0.000 0.894 117 L HN 0.475 nan 8.230 nan 0.000 0.432 118 A N -0.657 122.045 122.820 -0.197 0.000 1.978 118 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 118 A C 2.033 179.480 177.584 -0.227 0.000 1.170 118 A CA 1.418 53.334 52.037 -0.203 0.000 0.636 118 A CB -0.353 18.514 19.000 -0.221 0.000 0.810 118 A HN 0.344 nan 8.150 nan 0.000 0.448 119 E N -0.878 119.149 120.200 -0.288 0.000 2.516 119 E HA 0.103 4.453 4.350 -0.000 0.000 0.199 119 E C 1.110 177.613 176.600 -0.162 0.000 1.069 119 E CA 0.639 56.896 56.400 -0.237 0.000 0.876 119 E CB -0.528 29.023 29.700 -0.250 0.000 0.843 119 E HN 0.799 nan 8.360 nan 0.000 0.530 120 G N 1.388 110.090 108.800 -0.163 0.000 2.225 120 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.264 120 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.264 120 G C -0.261 174.532 174.900 -0.177 0.000 1.060 120 G CA 0.334 45.342 45.100 -0.153 0.000 0.833 120 G HN 0.181 nan 8.290 nan 0.000 0.498 121 L N 0.656 121.762 121.223 -0.194 0.000 2.346 121 L HA 0.853 5.193 4.340 -0.000 0.000 0.274 121 L C 1.038 177.712 176.870 -0.328 0.000 1.007 121 L CA -0.050 54.654 54.840 -0.226 0.000 0.818 121 L CB 1.516 43.493 42.059 -0.137 0.000 1.284 121 L HN 0.374 nan 8.230 nan 0.000 0.424 122 G N 2.559 111.010 108.800 -0.582 0.000 2.636 122 G HA2 0.488 4.448 3.960 -0.000 0.000 0.246 122 G HA3 0.488 4.448 3.960 -0.000 0.000 0.246 122 G C -1.252 173.458 174.900 -0.317 0.000 1.216 122 G CA -0.269 44.270 45.100 -0.935 0.000 0.854 122 G HN 0.518 nan 8.290 nan 0.000 0.572 123 V N 1.434 121.335 119.914 -0.022 0.000 2.567 123 V HA 0.232 4.352 4.120 -0.000 0.000 0.298 123 V C -0.235 176.044 176.094 0.308 0.000 1.047 123 V CA -0.468 61.944 62.300 0.186 0.000 0.880 123 V CB 1.715 33.533 31.823 -0.008 0.000 1.009 123 V HN 0.659 nan 8.190 nan 0.000 0.429 124 I N 4.574 125.318 120.570 0.290 0.000 2.269 124 I HA 0.464 4.634 4.170 -0.000 0.000 0.293 124 I C 0.883 177.039 176.117 0.065 0.000 1.106 124 I CA 0.024 61.389 61.300 0.107 0.000 1.248 124 I CB 1.022 39.049 38.000 0.045 0.000 1.444 124 I HN 0.719 nan 8.210 nan 0.000 0.497 125 A N 6.481 129.322 122.820 0.036 0.000 2.302 125 A HA 0.409 4.729 4.320 -0.000 0.000 0.295 125 A C -0.192 177.401 177.584 0.015 0.000 1.235 125 A CA -0.337 51.709 52.037 0.015 0.000 0.876 125 A CB 0.021 19.014 19.000 -0.012 0.000 1.133 125 A HN 0.755 nan 8.150 nan 0.000 0.533 126 C N 3.546 122.850 119.300 0.006 0.000 2.350 126 C HA 0.704 5.164 4.460 -0.000 0.000 0.348 126 C C 0.340 175.312 174.990 -0.031 0.000 1.260 126 C CA -0.339 58.667 59.018 -0.021 0.000 1.966 126 C CB -0.758 26.950 27.740 -0.054 0.000 2.380 126 C HN 0.782 nan 8.230 nan 0.000 0.535 127 I N 0.507 121.069 120.570 -0.013 0.000 3.322 127 I HA 1.063 5.233 4.170 -0.000 0.000 0.313 127 I C 0.003 176.144 176.117 0.041 0.000 1.129 127 I CA -0.984 60.331 61.300 0.025 0.000 0.963 127 I CB 1.349 39.384 38.000 0.058 0.000 1.273 127 I HN 0.945 nan 8.210 nan 0.000 0.473 128 G N 0.994 109.866 108.800 0.121 0.000 2.282 128 G HA2 0.419 4.379 3.960 -0.000 0.000 0.274 128 G HA3 0.419 4.379 3.960 -0.000 0.000 0.274 128 G C -1.781 173.235 174.900 0.193 0.000 1.718 128 G CA -0.788 44.405 45.100 0.154 0.000 0.927 128 G HN 1.019 nan 8.290 nan 0.000 0.733 129 E N 2.311 122.684 120.200 0.289 0.000 2.231 129 E HA 0.525 4.875 4.350 -0.000 0.000 0.277 129 E C 0.078 176.815 176.600 0.228 0.000 0.999 129 E CA -0.438 56.092 56.400 0.215 0.000 0.827 129 E CB 1.968 31.763 29.700 0.158 0.000 1.101 129 E HN 0.428 nan 8.360 nan 0.000 0.393 130 K N 1.174 121.635 120.400 0.102 0.000 2.202 130 K HA 0.026 4.346 4.320 -0.000 0.000 0.238 130 K C 1.142 177.819 176.600 0.127 0.000 1.070 130 K CA -0.403 55.899 56.287 0.024 0.000 0.859 130 K CB 0.235 32.672 32.500 -0.105 0.000 1.140 130 K HN 0.383 nan 8.250 nan 0.000 0.515 131 L N 1.772 123.054 121.223 0.099 0.000 1.994 131 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 131 L C 1.776 178.682 176.870 0.060 0.000 1.071 131 L CA 2.009 56.933 54.840 0.140 0.000 0.745 131 L CB -0.678 41.437 42.059 0.093 0.000 0.892 131 L HN 0.859 nan 8.230 nan 0.000 0.431 132 D N -1.079 119.333 120.400 0.021 0.000 2.144 132 D HA -0.260 4.380 4.640 -0.000 0.000 0.199 132 D C 1.731 178.024 176.300 -0.011 0.000 0.984 132 D CA 1.655 55.656 54.000 0.001 0.000 0.834 132 D CB -0.525 40.272 40.800 -0.004 0.000 0.955 132 D HN 0.578 nan 8.370 nan 0.000 0.465 133 E N -0.103 120.095 120.200 -0.003 0.000 2.150 133 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 133 E C 2.208 178.774 176.600 -0.058 0.000 0.985 133 E CA 0.739 57.129 56.400 -0.017 0.000 0.814 133 E CB 0.026 29.732 29.700 0.009 0.000 0.752 133 E HN 0.123 nan 8.360 nan 0.000 0.466 134 R N 1.135 121.591 120.500 -0.074 0.000 2.075 134 R HA -0.076 4.264 4.340 -0.000 0.000 0.226 134 R C 1.978 178.170 176.300 -0.180 0.000 1.114 134 R CA 1.083 57.053 56.100 -0.217 0.000 0.972 134 R CB 0.067 30.142 30.300 -0.374 0.000 0.869 134 R HN -0.024 nan 8.270 nan 0.000 0.437 135 E N 0.131 120.272 120.200 -0.098 0.000 2.160 135 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 135 E C 1.630 178.188 176.600 -0.069 0.000 0.991 135 E CA 1.387 57.743 56.400 -0.073 0.000 0.810 135 E CB -0.112 29.569 29.700 -0.032 0.000 0.742 135 E HN 0.479 nan 8.360 nan 0.000 0.466 136 A N -0.357 122.424 122.820 -0.065 0.000 2.072 136 A HA 0.221 4.541 4.320 -0.000 0.000 0.216 136 A C 1.740 179.283 177.584 -0.069 0.000 1.156 136 A CA 1.292 53.297 52.037 -0.054 0.000 0.701 136 A CB 0.006 18.982 19.000 -0.040 0.000 0.816 136 A HN 0.288 nan 8.150 nan 0.000 0.458 137 G N -0.878 107.863 108.800 -0.098 0.000 2.130 137 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.216 137 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.216 137 G C 0.330 175.167 174.900 -0.106 0.000 0.999 137 G CA 0.178 45.212 45.100 -0.111 0.000 0.686 137 G HN 0.339 nan 8.290 nan 0.000 0.515 138 I N 1.775 122.286 120.570 -0.098 0.000 3.749 138 I HA 0.067 4.237 4.170 -0.000 0.000 0.314 138 I C 2.310 178.351 176.117 -0.127 0.000 1.278 138 I CA 1.180 62.425 61.300 -0.091 0.000 1.158 138 I CB -1.445 36.522 38.000 -0.055 0.000 1.018 138 I HN 0.141 nan 8.210 nan 0.000 0.435 139 T N 1.480 115.939 114.554 -0.159 0.000 2.624 139 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 139 T C 1.764 176.285 174.700 -0.297 0.000 1.041 139 T CA 1.783 63.775 62.100 -0.180 0.000 1.159 139 T CB -0.006 68.741 68.868 -0.202 0.000 0.863 139 T HN 0.482 nan 8.240 nan 0.000 0.434 140 E N 1.217 121.172 120.200 -0.409 0.000 2.023 140 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 140 E C 2.286 178.429 176.600 -0.762 0.000 1.003 140 E CA 1.112 57.002 56.400 -0.850 0.000 0.809 140 E CB -0.320 29.005 29.700 -0.625 0.000 0.755 140 E HN 0.481 nan 8.360 nan 0.000 0.449 141 K N 1.399 121.615 120.400 -0.307 0.000 2.000 141 K HA -0.209 4.111 4.320 -0.000 0.000 0.218 141 K C 2.295 178.849 176.600 -0.077 0.000 1.053 141 K CA 2.076 58.305 56.287 -0.097 0.000 0.946 141 K CB -0.261 32.216 32.500 -0.038 0.000 0.723 141 K HN -0.037 nan 8.250 nan 0.000 0.446 142 V N 0.845 120.705 119.914 -0.089 0.000 2.252 142 V HA -0.266 3.854 4.120 -0.000 0.000 0.249 142 V C 2.380 178.449 176.094 -0.043 0.000 1.056 142 V CA 2.019 64.296 62.300 -0.037 0.000 1.022 142 V CB -0.380 31.436 31.823 -0.012 0.000 0.641 142 V HN 0.266 nan 8.190 nan 0.000 0.445 143 V N -1.021 118.826 119.914 -0.111 0.000 2.759 143 V HA -0.149 3.971 4.120 -0.000 0.000 0.256 143 V C 2.169 178.236 176.094 -0.046 0.000 1.080 143 V CA 1.473 63.724 62.300 -0.081 0.000 1.101 143 V CB -0.749 31.003 31.823 -0.118 0.000 0.698 143 V HN 0.401 nan 8.190 nan 0.000 0.477 144 F N 0.885 120.722 119.950 -0.189 0.000 2.234 144 F HA 0.031 4.558 4.527 -0.000 0.000 0.296 144 F C 2.388 178.001 175.800 -0.313 0.000 1.089 144 F CA 0.615 58.391 58.000 -0.372 0.000 1.343 144 F CB -0.910 38.068 39.000 -0.037 0.000 1.040 144 F HN 0.264 nan 8.300 nan 0.000 0.498 145 E N 0.016 120.260 120.200 0.072 0.000 2.077 145 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 145 E C 2.058 178.641 176.600 -0.028 0.000 0.989 145 E CA 1.429 57.855 56.400 0.043 0.000 0.800 145 E CB -0.302 29.429 29.700 0.053 0.000 0.746 145 E HN 0.527 nan 8.360 nan 0.000 0.452 146 Q N 0.065 119.835 119.800 -0.050 0.000 2.079 146 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 146 Q C 2.267 178.195 176.000 -0.120 0.000 0.974 146 Q CA 1.580 57.348 55.803 -0.058 0.000 0.840 146 Q CB -0.085 28.635 28.738 -0.030 0.000 0.898 146 Q HN 0.187 nan 8.270 nan 0.000 0.430 147 T N 1.389 115.800 114.554 -0.237 0.000 2.746 147 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 147 T C 1.688 176.120 174.700 -0.447 0.000 1.039 147 T CA 1.262 63.139 62.100 -0.371 0.000 1.142 147 T CB -0.116 68.350 68.868 -0.670 0.000 0.866 147 T HN 0.236 nan 8.240 nan 0.000 0.444 148 K N 0.925 121.015 120.400 -0.516 0.000 2.032 148 K HA -0.111 4.209 4.320 -0.000 0.000 0.209 148 K C 2.186 178.818 176.600 0.053 0.000 1.048 148 K CA 1.288 57.519 56.287 -0.093 0.000 0.927 148 K CB -0.384 32.215 32.500 0.166 0.000 0.712 148 K HN 0.162 nan 8.250 nan 0.000 0.441 149 V N 1.718 121.630 119.914 -0.002 0.000 2.469 149 V HA -0.250 3.870 4.120 -0.000 0.000 0.251 149 V C 2.257 178.349 176.094 -0.004 0.000 1.064 149 V CA 1.664 63.970 62.300 0.010 0.000 1.066 149 V CB -0.324 31.493 31.823 -0.009 0.000 0.667 149 V HN 0.336 nan 8.190 nan 0.000 0.461 150 I N 0.116 120.671 120.570 -0.024 0.000 2.353 150 I HA -0.141 4.029 4.170 -0.000 0.000 0.248 150 I C 2.590 178.686 176.117 -0.034 0.000 1.119 150 I CA 1.219 62.491 61.300 -0.047 0.000 1.417 150 I CB -0.492 37.481 38.000 -0.045 0.000 1.078 150 I HN 0.280 nan 8.210 nan 0.000 0.421 151 A N 0.661 123.565 122.820 0.140 0.000 1.897 151 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 151 A C 1.845 179.553 177.584 0.206 0.000 1.181 151 A CA 1.662 53.913 52.037 0.357 0.000 0.620 151 A CB -0.459 18.968 19.000 0.712 0.000 0.821 151 A HN 0.323 nan 8.150 nan 0.000 0.443 152 D N 0.401 120.894 120.400 0.156 0.000 2.264 152 D HA -0.084 4.556 4.640 -0.000 0.000 0.208 152 D C 0.788 177.105 176.300 0.027 0.000 0.966 152 D CA 0.774 54.834 54.000 0.099 0.000 0.864 152 D CB -0.298 40.554 40.800 0.087 0.000 0.933 152 D HN 0.388 nan 8.370 nan 0.000 0.499 153 N N 0.142 118.831 118.700 -0.019 0.000 2.235 153 N HA 0.048 4.788 4.740 -0.000 0.000 0.209 153 N C -0.626 174.799 175.510 -0.142 0.000 1.122 153 N CA 0.074 53.083 53.050 -0.069 0.000 0.845 153 N CB 1.900 40.343 38.487 -0.073 0.000 1.004 153 N HN -0.030 nan 8.380 nan 0.000 0.499 154 V N 2.421 122.226 119.914 -0.181 0.000 2.376 154 V HA 0.177 4.297 4.120 -0.000 0.000 0.287 154 V C 0.832 176.798 176.094 -0.213 0.000 1.015 154 V CA -0.586 61.502 62.300 -0.353 0.000 0.834 154 V CB 1.795 33.102 31.823 -0.860 0.000 1.001 154 V HN 0.154 nan 8.190 nan 0.000 0.428 155 K N 1.494 121.802 120.400 -0.154 0.000 2.373 155 K HA 0.322 4.642 4.320 -0.000 0.000 0.202 155 K C -0.427 176.153 176.600 -0.032 0.000 1.025 155 K CA -0.117 56.141 56.287 -0.049 0.000 1.115 155 K CB 0.911 33.388 32.500 -0.039 0.000 0.858 155 K HN 0.520 nan 8.250 nan 0.000 0.525 156 D N -0.356 119.976 120.400 -0.113 0.000 2.591 156 D HA 0.163 4.803 4.640 -0.000 0.000 0.222 156 D C -0.992 175.249 176.300 -0.099 0.000 1.360 156 D CA -0.463 53.514 54.000 -0.038 0.000 0.967 156 D CB 0.306 41.072 40.800 -0.057 0.000 1.456 156 D HN 0.063 nan 8.370 nan 0.000 0.588 157 W N 2.317 123.616 121.300 -0.001 0.000 3.256 157 W HA 0.077 4.737 4.660 0.000 0.000 0.269 157 W C 2.011 178.533 176.519 0.006 0.000 1.310 157 W CA 0.070 57.420 57.345 0.008 0.000 1.673 157 W CB 0.212 29.686 29.460 0.022 0.000 1.115 157 W HN 0.338 nan 8.180 nan 0.000 0.686 158 S N 0.244 116.036 115.700 0.153 0.000 2.368 158 S HA -0.145 4.325 4.470 -0.000 0.000 0.225 158 S C 1.590 176.215 174.600 0.041 0.000 1.030 158 S CA 0.943 59.202 58.200 0.097 0.000 0.999 158 S CB -0.252 62.977 63.200 0.047 0.000 0.844 158 S HN 0.139 nan 8.310 nan 0.000 0.459 159 K N 1.507 121.873 120.400 -0.056 0.000 2.522 159 K HA 0.289 4.609 4.320 -0.000 0.000 0.194 159 K C 0.211 176.714 176.600 -0.162 0.000 1.026 159 K CA 0.065 56.236 56.287 -0.194 0.000 1.119 159 K CB -0.070 32.279 32.500 -0.252 0.000 0.856 159 K HN 0.407 nan 8.250 nan 0.000 0.513 160 V N -1.116 118.803 119.914 0.009 0.000 2.962 160 V HA 0.676 4.796 4.120 -0.000 0.000 0.313 160 V C -1.030 175.178 176.094 0.190 0.000 1.099 160 V CA -0.892 61.457 62.300 0.082 0.000 0.971 160 V CB 2.372 34.098 31.823 -0.160 0.000 1.028 160 V HN -0.066 nan 8.190 nan 0.000 0.430 161 V N 3.548 123.532 119.914 0.117 0.000 3.007 161 V HA 0.687 4.807 4.120 -0.000 0.000 0.311 161 V C -1.205 174.896 176.094 0.012 0.000 1.120 161 V CA -0.837 61.446 62.300 -0.027 0.000 0.980 161 V CB 1.922 33.454 31.823 -0.485 0.000 1.033 161 V HN 0.985 nan 8.190 nan 0.000 0.429 162 L N 3.004 124.254 121.223 0.046 0.000 2.309 162 L HA 0.875 5.215 4.340 -0.000 0.000 0.282 162 L C 0.205 177.086 176.870 0.018 0.000 1.036 162 L CA -0.609 54.268 54.840 0.062 0.000 0.806 162 L CB 1.833 43.954 42.059 0.104 0.000 1.220 162 L HN 1.056 nan 8.230 nan 0.000 0.429 163 A N 3.680 126.514 122.820 0.024 0.000 2.311 163 A HA 0.391 4.711 4.320 -0.000 0.000 0.306 163 A C -1.356 176.251 177.584 0.038 0.000 1.189 163 A CA -0.413 51.646 52.037 0.037 0.000 0.791 163 A CB 0.708 19.722 19.000 0.023 0.000 1.172 163 A HN 0.569 nan 8.150 nan 0.000 0.481 164 Y N 1.874 122.129 120.300 -0.076 0.000 2.336 164 Y HA 0.482 5.032 4.550 -0.000 0.000 0.335 164 Y C -0.054 175.801 175.900 -0.075 0.000 1.046 164 Y CA -0.331 57.721 58.100 -0.080 0.000 1.198 164 Y CB 0.823 39.200 38.460 -0.137 0.000 1.182 164 Y HN 0.679 nan 8.280 nan 0.000 0.502 165 E N 8.741 128.463 120.200 -0.798 0.000 2.114 165 E HA 0.244 4.594 4.350 -0.000 0.000 0.266 165 E C -2.483 173.520 176.600 -0.994 0.000 0.896 165 E CA -2.379 53.540 56.400 -0.803 0.000 0.750 165 E CB 1.190 30.609 29.700 -0.470 0.000 1.121 165 E HN 0.459 nan 8.360 nan 0.000 0.413 166 P HA 0.006 nan 4.420 nan 0.000 0.230 166 P C 0.819 177.632 177.300 -0.812 0.000 1.791 166 P CA 0.042 62.642 63.100 -0.834 0.000 1.020 166 P CB 0.213 31.445 31.700 -0.779 0.000 1.977 167 V N 1.043 120.726 119.914 -0.385 0.000 2.660 167 V HA -0.191 3.929 4.120 -0.000 0.000 0.257 167 V C 2.218 178.202 176.094 -0.183 0.000 1.088 167 V CA 1.729 63.888 62.300 -0.234 0.000 1.106 167 V CB -1.345 30.424 31.823 -0.089 0.000 0.686 167 V HN 0.557 nan 8.190 nan 0.000 0.481 168 W N 0.388 121.655 121.300 -0.055 0.000 2.611 168 W HA 0.202 4.862 4.660 0.000 0.000 0.251 168 W C 1.423 177.936 176.519 -0.009 0.000 1.265 168 W CA 0.734 58.062 57.345 -0.027 0.000 1.295 168 W CB -0.536 28.929 29.460 0.009 0.000 1.129 168 W HN 0.340 nan 8.180 nan 0.000 0.630 169 A N 0.744 123.165 122.820 -0.666 0.000 2.564 169 A HA 0.388 4.708 4.320 -0.000 0.000 0.279 169 A C 0.105 177.500 177.584 -0.316 0.000 1.232 169 A CA -0.374 51.341 52.037 -0.537 0.000 0.950 169 A CB -0.434 17.959 19.000 -1.012 0.000 1.138 169 A HN 0.178 nan 8.150 nan 0.000 0.526 170 I N 0.868 121.289 120.570 -0.248 0.000 2.307 170 I HA 0.373 4.543 4.170 -0.000 0.000 0.289 170 I C 1.188 177.252 176.117 -0.088 0.000 1.021 170 I CA -0.206 60.998 61.300 -0.160 0.000 1.224 170 I CB 1.180 39.085 38.000 -0.158 0.000 1.376 170 I HN 0.393 nan 8.210 nan 0.000 0.470 171 G N 4.354 113.117 108.800 -0.062 0.000 2.395 171 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.292 171 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.292 171 G C 0.588 175.474 174.900 -0.023 0.000 0.953 171 G CA 0.918 45.998 45.100 -0.035 0.000 1.207 171 G HN 0.823 nan 8.290 nan 0.000 0.503 172 T N -4.413 110.134 114.554 -0.011 0.000 2.993 172 T HA 0.480 4.830 4.350 -0.000 0.000 0.260 172 T C 1.996 176.716 174.700 0.034 0.000 0.939 172 T CA 1.376 63.486 62.100 0.016 0.000 0.886 172 T CB 0.685 69.580 68.868 0.044 0.000 1.209 172 T HN 2.101 nan 8.240 nan 0.000 0.518 173 G N 1.698 110.516 108.800 0.030 0.000 2.159 173 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.227 173 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.227 173 G C -0.290 174.652 174.900 0.069 0.000 0.986 173 G CA -0.177 44.947 45.100 0.040 0.000 0.651 173 G HN 0.604 nan 8.290 nan 0.000 0.523 174 K N 1.059 121.516 120.400 0.096 0.000 2.259 174 K HA 0.774 5.094 4.320 -0.000 0.000 0.252 174 K C 0.167 176.841 176.600 0.124 0.000 0.936 174 K CA -0.037 56.355 56.287 0.175 0.000 0.810 174 K CB 1.759 34.465 32.500 0.344 0.000 1.143 174 K HN 0.542 nan 8.250 nan 0.000 0.427 175 T N -1.943 112.708 114.554 0.162 0.000 2.829 175 T HA 0.749 5.099 4.350 -0.000 0.000 0.280 175 T C -0.403 174.406 174.700 0.181 0.000 0.999 175 T CA -0.950 61.206 62.100 0.094 0.000 0.983 175 T CB 1.609 70.525 68.868 0.080 0.000 0.968 175 T HN 0.445 nan 8.240 nan 0.000 0.446 176 A N 3.297 126.152 122.820 0.059 0.000 2.260 176 A HA 0.689 5.009 4.320 -0.000 0.000 0.314 176 A C 0.794 178.490 177.584 0.186 0.000 1.257 176 A CA -0.678 51.478 52.037 0.199 0.000 0.871 176 A CB 0.130 19.096 19.000 -0.056 0.000 1.166 176 A HN 1.204 nan 8.150 nan 0.000 0.522 177 T N 0.625 115.307 114.554 0.212 0.000 2.874 177 T HA 0.507 4.857 4.350 -0.000 0.000 0.281 177 T C -1.547 173.188 174.700 0.058 0.000 0.994 177 T CA -1.513 60.654 62.100 0.111 0.000 1.015 177 T CB 1.227 70.156 68.868 0.101 0.000 1.028 177 T HN 0.372 nan 8.240 nan 0.000 0.523 178 P HA -0.073 nan 4.420 nan 0.000 0.223 178 P C 1.078 178.356 177.300 -0.037 0.000 1.151 178 P CA 0.973 64.024 63.100 -0.082 0.000 0.787 178 P CB 0.221 31.883 31.700 -0.063 0.000 0.788 179 Q N 0.807 120.616 119.800 0.014 0.000 2.020 179 Q HA -0.158 4.182 4.340 -0.000 0.000 0.198 179 Q C 2.464 178.497 176.000 0.056 0.000 0.974 179 Q CA 1.731 57.550 55.803 0.026 0.000 0.829 179 Q CB -1.099 27.657 28.738 0.031 0.000 0.894 179 Q HN 0.502 nan 8.270 nan 0.000 0.433 180 Q N -0.645 119.216 119.800 0.102 0.000 2.437 180 Q HA 0.073 4.413 4.340 -0.000 0.000 0.210 180 Q C 1.639 177.773 176.000 0.224 0.000 0.972 180 Q CA 1.019 56.913 55.803 0.150 0.000 0.903 180 Q CB -0.118 28.738 28.738 0.197 0.000 0.967 180 Q HN 0.271 nan 8.270 nan 0.000 0.486 181 A N 1.503 124.430 122.820 0.179 0.000 1.854 181 A HA -0.229 4.091 4.320 -0.000 0.000 0.214 181 A C 2.161 179.850 177.584 0.174 0.000 1.192 181 A CA 1.429 53.595 52.037 0.214 0.000 0.611 181 A CB -0.544 18.338 19.000 -0.196 0.000 0.832 181 A HN 0.384 nan 8.150 nan 0.000 0.442 182 Q N 0.440 120.255 119.800 0.025 0.000 2.096 182 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 182 Q C 1.917 177.972 176.000 0.091 0.000 0.982 182 Q CA 2.450 58.266 55.803 0.021 0.000 0.850 182 Q CB -0.483 28.250 28.738 -0.009 0.000 0.901 182 Q HN 0.740 nan 8.270 nan 0.000 0.422 183 E N -0.895 119.350 120.200 0.074 0.000 2.086 183 E HA -0.222 4.128 4.350 -0.000 0.000 0.200 183 E C 1.776 178.400 176.600 0.040 0.000 1.012 183 E CA 1.969 58.400 56.400 0.052 0.000 0.812 183 E CB -0.098 29.625 29.700 0.038 0.000 0.743 183 E HN 0.337 nan 8.360 nan 0.000 0.453 184 V N 0.939 120.868 119.914 0.026 0.000 2.379 184 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 184 V C 2.262 178.316 176.094 -0.066 0.000 1.044 184 V CA 1.972 64.190 62.300 -0.136 0.000 1.036 184 V CB -0.694 30.834 31.823 -0.491 0.000 0.664 184 V HN 0.419 nan 8.190 nan 0.000 0.453 185 H N -0.375 118.666 119.070 -0.048 0.000 2.421 185 H HA -0.153 4.403 4.556 -0.000 0.000 0.298 185 H C 2.398 177.748 175.328 0.036 0.000 1.087 185 H CA 1.601 57.662 56.048 0.021 0.000 1.330 185 H CB 0.301 30.104 29.762 0.068 0.000 1.388 185 H HN 0.548 nan 8.280 nan 0.000 0.526 186 E N 0.937 121.227 120.200 0.150 0.000 2.023 186 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 186 E C 2.254 178.922 176.600 0.114 0.000 1.003 186 E CA 0.923 57.386 56.400 0.105 0.000 0.809 186 E CB 0.265 30.012 29.700 0.079 0.000 0.755 186 E HN 0.240 nan 8.360 nan 0.000 0.449 187 K N 0.307 120.789 120.400 0.137 0.000 2.063 187 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 187 K C 2.201 178.998 176.600 0.328 0.000 1.048 187 K CA 0.853 57.296 56.287 0.259 0.000 0.928 187 K CB -0.475 32.194 32.500 0.280 0.000 0.713 187 K HN 0.126 nan 8.250 nan 0.000 0.442 188 L N 0.847 122.209 121.223 0.232 0.000 2.131 188 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 188 L C 2.576 179.532 176.870 0.142 0.000 1.092 188 L CA 1.441 56.398 54.840 0.195 0.000 0.759 188 L CB -0.385 41.696 42.059 0.035 0.000 0.903 188 L HN 0.128 nan 8.230 nan 0.000 0.435 189 R N -0.946 119.611 120.500 0.095 0.000 2.119 189 R HA -0.043 4.297 4.340 -0.000 0.000 0.222 189 R C 2.194 178.507 176.300 0.022 0.000 1.088 189 R CA 0.917 57.041 56.100 0.041 0.000 0.984 189 R CB -0.337 29.986 30.300 0.038 0.000 0.884 189 R HN 0.416 nan 8.270 nan 0.000 0.447 190 G N -0.381 108.450 108.800 0.053 0.000 2.422 190 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 190 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 190 G C 1.101 175.958 174.900 -0.071 0.000 1.140 190 G CA 0.287 45.388 45.100 0.002 0.000 0.775 190 G HN 0.484 nan 8.290 nan 0.000 0.545 191 W N 1.081 122.243 121.300 -0.230 0.000 2.381 191 W HA 0.056 4.716 4.660 -0.000 0.000 0.301 191 W C 2.299 178.653 176.519 -0.275 0.000 1.205 191 W CA 1.024 58.128 57.345 -0.401 0.000 1.285 191 W CB -0.101 29.035 29.460 -0.541 0.000 1.133 191 W HN 0.100 nan 8.180 nan 0.000 0.521 192 L N 0.539 121.805 121.223 0.071 0.000 1.988 192 L HA -0.233 4.107 4.340 -0.000 0.000 0.207 192 L C 2.596 179.310 176.870 -0.260 0.000 1.071 192 L CA 1.944 56.725 54.840 -0.098 0.000 0.744 192 L CB -1.289 40.658 42.059 -0.187 0.000 0.893 192 L HN -0.101 nan 8.230 nan 0.000 0.433 193 K N -0.164 120.117 120.400 -0.199 0.000 2.059 193 K HA -0.271 4.049 4.320 -0.000 0.000 0.212 193 K C 2.381 178.846 176.600 -0.225 0.000 1.050 193 K CA 2.134 58.312 56.287 -0.183 0.000 0.927 193 K CB -0.152 32.272 32.500 -0.126 0.000 0.714 193 K HN 0.175 nan 8.250 nan 0.000 0.447 194 S N 0.023 115.550 115.700 -0.288 0.000 2.377 194 S HA -0.015 4.455 4.470 -0.000 0.000 0.223 194 S C 1.541 175.881 174.600 -0.434 0.000 1.030 194 S CA 0.930 58.932 58.200 -0.330 0.000 0.970 194 S CB -0.149 62.842 63.200 -0.348 0.000 0.830 194 S HN 0.397 nan 8.310 nan 0.000 0.473 195 N N 0.225 118.518 118.700 -0.679 0.000 2.405 195 N HA 0.119 4.859 4.740 -0.000 0.000 0.175 195 N C 1.328 176.565 175.510 -0.454 0.000 1.051 195 N CA 0.732 53.325 53.050 -0.761 0.000 0.899 195 N CB 0.519 38.023 38.487 -1.637 0.000 1.000 195 N HN 0.302 nan 8.380 nan 0.000 0.451 196 V N -0.139 119.559 119.914 -0.359 0.000 3.149 196 V HA 0.206 4.326 4.120 -0.000 0.000 0.217 196 V C 0.626 176.619 176.094 -0.168 0.000 1.152 196 V CA 0.482 62.665 62.300 -0.196 0.000 1.286 196 V CB 0.237 31.910 31.823 -0.249 0.000 1.179 196 V HN 0.330 nan 8.190 nan 0.000 0.509 197 S N -1.323 114.263 115.700 -0.191 0.000 2.586 197 S HA 0.231 4.701 4.470 -0.000 0.000 0.277 197 S C -0.359 174.156 174.600 -0.141 0.000 1.131 197 S CA -0.368 57.748 58.200 -0.140 0.000 0.848 197 S CB 1.298 64.441 63.200 -0.095 0.000 1.091 197 S HN 0.225 nan 8.310 nan 0.000 0.453 198 D N 1.970 122.306 120.400 -0.107 0.000 2.116 198 D HA -0.042 4.598 4.640 -0.000 0.000 0.193 198 D C 2.295 178.545 176.300 -0.083 0.000 0.998 198 D CA 2.278 56.224 54.000 -0.090 0.000 0.836 198 D CB -0.861 39.899 40.800 -0.066 0.000 0.951 198 D HN 0.760 nan 8.370 nan 0.000 0.449 199 A N 0.723 123.502 122.820 -0.069 0.000 1.851 199 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 199 A C 2.588 180.126 177.584 -0.077 0.000 1.195 199 A CA 1.757 53.762 52.037 -0.053 0.000 0.622 199 A CB -1.017 17.964 19.000 -0.032 0.000 0.831 199 A HN 0.137 nan 8.150 nan 0.000 0.444 200 V N -0.029 119.814 119.914 -0.119 0.000 2.278 200 V HA -0.353 3.767 4.120 -0.000 0.000 0.251 200 V C 3.058 179.008 176.094 -0.239 0.000 1.062 200 V CA 2.351 64.528 62.300 -0.205 0.000 1.038 200 V CB -1.307 30.288 31.823 -0.381 0.000 0.646 200 V HN 0.659 nan 8.190 nan 0.000 0.447 201 A N -1.068 121.616 122.820 -0.226 0.000 1.972 201 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 201 A C 2.239 179.767 177.584 -0.094 0.000 1.169 201 A CA 1.903 53.834 52.037 -0.177 0.000 0.635 201 A CB -0.465 18.449 19.000 -0.143 0.000 0.810 201 A HN 0.547 nan 8.150 nan 0.000 0.446 202 Q N 0.442 120.200 119.800 -0.070 0.000 2.245 202 Q HA -0.088 4.252 4.340 -0.000 0.000 0.201 202 Q C 2.047 178.041 176.000 -0.010 0.000 0.955 202 Q CA 1.913 57.698 55.803 -0.030 0.000 0.870 202 Q CB -0.150 28.574 28.738 -0.023 0.000 0.945 202 Q HN 0.719 nan 8.270 nan 0.000 0.461 203 S N -1.264 114.427 115.700 -0.015 0.000 2.475 203 S HA 0.083 4.553 4.470 -0.000 0.000 0.224 203 S C 0.914 175.536 174.600 0.037 0.000 1.042 203 S CA 0.014 58.227 58.200 0.021 0.000 0.935 203 S CB -0.326 62.894 63.200 0.033 0.000 0.801 203 S HN 0.131 nan 8.310 nan 0.000 0.509 204 T N 3.848 118.405 114.554 0.006 0.000 2.792 204 T HA 0.231 4.581 4.350 -0.000 0.000 0.286 204 T C 0.003 174.730 174.700 0.045 0.000 0.970 204 T CA 0.196 62.320 62.100 0.041 0.000 1.187 204 T CB 0.055 68.883 68.868 -0.067 0.000 0.915 204 T HN 0.238 nan 8.240 nan 0.000 0.529 205 R N 2.997 123.530 120.500 0.055 0.000 2.389 205 R HA 0.395 4.735 4.340 -0.000 0.000 0.295 205 R C 0.015 176.332 176.300 0.028 0.000 1.075 205 R CA -0.031 56.086 56.100 0.029 0.000 1.005 205 R CB 0.343 30.633 30.300 -0.015 0.000 0.987 205 R HN 0.604 nan 8.270 nan 0.000 0.452 206 I N 6.042 126.658 120.570 0.076 0.000 2.437 206 I HA 0.278 4.448 4.170 -0.000 0.000 0.279 206 I C 0.071 176.335 176.117 0.244 0.000 1.028 206 I CA -0.646 60.723 61.300 0.115 0.000 1.142 206 I CB 0.637 38.716 38.000 0.131 0.000 1.266 206 I HN 0.537 nan 8.210 nan 0.000 0.461 207 I N 2.411 123.082 120.570 0.167 0.000 2.577 207 I HA 0.404 4.574 4.170 -0.000 0.000 0.300 207 I C -0.778 175.614 176.117 0.457 0.000 0.990 207 I CA -0.671 60.752 61.300 0.206 0.000 1.283 207 I CB 1.227 39.272 38.000 0.075 0.000 1.411 207 I HN 0.374 nan 8.210 nan 0.000 0.515 208 Y N 3.522 124.001 120.300 0.298 0.000 2.359 208 Y HA 0.512 5.062 4.550 0.000 0.000 0.334 208 Y C 0.920 177.006 175.900 0.310 0.000 1.058 208 Y CA -0.550 57.794 58.100 0.408 0.000 1.244 208 Y CB 1.578 40.251 38.460 0.354 0.000 1.187 208 Y HN 0.744 nan 8.280 nan 0.000 0.510 209 G N 3.912 112.506 108.800 -0.343 0.000 3.690 209 G HA2 0.344 4.304 3.960 -0.000 0.000 0.283 209 G HA3 0.344 4.304 3.960 -0.000 0.000 0.283 209 G C 0.356 174.915 174.900 -0.570 0.000 1.057 209 G CA 0.166 45.072 45.100 -0.323 0.000 0.821 209 G HN 0.986 nan 8.290 nan 0.000 0.526 210 G N -0.172 107.909 108.800 -1.198 0.000 2.568 210 G HA2 0.392 4.352 3.960 -0.000 0.000 0.293 210 G HA3 0.392 4.352 3.960 -0.000 0.000 0.293 210 G C 0.206 174.980 174.900 -0.211 0.000 1.347 210 G CA -0.195 44.441 45.100 -0.772 0.000 1.039 210 G HN 0.273 nan 8.290 nan 0.000 0.523 211 S N -1.105 114.576 115.700 -0.032 0.000 2.670 211 S HA 0.207 4.677 4.470 -0.000 0.000 0.308 211 S C -0.207 174.456 174.600 0.106 0.000 1.232 211 S CA -0.266 57.955 58.200 0.034 0.000 1.126 211 S CB -0.607 62.606 63.200 0.021 0.000 0.897 211 S HN 0.521 nan 8.310 nan 0.000 0.508 212 V N 5.997 125.928 119.914 0.027 0.000 2.525 212 V HA 0.619 4.739 4.120 -0.000 0.000 0.299 212 V C 0.243 176.272 176.094 -0.107 0.000 1.034 212 V CA -0.515 61.737 62.300 -0.080 0.000 0.863 212 V CB 1.912 33.604 31.823 -0.219 0.000 0.999 212 V HN 1.017 nan 8.190 nan 0.000 0.423 213 T N 0.595 115.077 114.554 -0.119 0.000 2.901 213 T HA 0.555 4.905 4.350 -0.000 0.000 0.293 213 T C 1.189 175.827 174.700 -0.104 0.000 1.084 213 T CA 0.049 62.102 62.100 -0.079 0.000 1.008 213 T CB 1.893 70.739 68.868 -0.036 0.000 1.170 213 T HN 0.722 nan 8.240 nan 0.000 0.509 214 G N -0.273 108.488 108.800 -0.066 0.000 2.527 214 G HA2 0.101 4.061 3.960 -0.000 0.000 0.219 214 G HA3 0.101 4.061 3.960 -0.000 0.000 0.219 214 G C 1.330 176.201 174.900 -0.048 0.000 1.117 214 G CA 0.701 45.765 45.100 -0.060 0.000 0.759 214 G HN 1.131 nan 8.290 nan 0.000 0.556 215 A N 0.182 122.977 122.820 -0.042 0.000 2.030 215 A HA 0.197 4.517 4.320 -0.000 0.000 0.215 215 A C 2.370 179.937 177.584 -0.029 0.000 1.164 215 A CA 1.968 53.988 52.037 -0.028 0.000 0.697 215 A CB -0.110 18.879 19.000 -0.019 0.000 0.827 215 A HN 0.453 nan 8.150 nan 0.000 0.457 216 T N -3.773 110.754 114.554 -0.045 0.000 3.044 216 T HA 0.002 4.352 4.350 -0.000 0.000 0.260 216 T C 1.672 176.343 174.700 -0.048 0.000 1.019 216 T CA 0.678 62.757 62.100 -0.034 0.000 0.921 216 T CB -1.172 67.682 68.868 -0.024 0.000 1.053 216 T HN 0.669 nan 8.240 nan 0.000 0.533 217 C N 1.325 120.559 119.300 -0.109 0.000 2.425 217 C HA 0.167 4.627 4.460 -0.000 0.000 0.277 217 C C 2.473 177.542 174.990 0.131 0.000 1.280 217 C CA 0.481 59.416 59.018 -0.139 0.000 1.744 217 C CB -1.254 26.340 27.740 -0.243 0.000 1.989 217 C HN 0.332 nan 8.230 nan 0.000 0.491 218 K N 1.503 121.935 120.400 0.054 0.000 2.032 218 K HA -0.089 4.231 4.320 -0.000 0.000 0.209 218 K C 2.057 178.695 176.600 0.062 0.000 1.048 218 K CA 2.065 58.382 56.287 0.050 0.000 0.927 218 K CB -0.418 32.086 32.500 0.007 0.000 0.712 218 K HN 0.717 nan 8.250 nan 0.000 0.441 219 E N 0.102 120.330 120.200 0.047 0.000 2.023 219 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 219 E C 2.052 178.684 176.600 0.053 0.000 1.003 219 E CA 1.528 57.948 56.400 0.033 0.000 0.809 219 E CB -0.294 29.415 29.700 0.016 0.000 0.755 219 E HN 0.131 nan 8.360 nan 0.000 0.449 220 L N 0.805 122.088 121.223 0.100 0.000 2.013 220 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 220 L C 2.635 179.589 176.870 0.140 0.000 1.073 220 L CA 1.192 56.103 54.840 0.117 0.000 0.753 220 L CB -0.622 41.609 42.059 0.287 0.000 0.890 220 L HN 0.185 nan 8.230 nan 0.000 0.432 221 A N 0.187 123.185 122.820 0.297 0.000 1.940 221 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 221 A C 2.493 180.095 177.584 0.030 0.000 1.176 221 A CA 2.001 54.129 52.037 0.151 0.000 0.631 221 A CB -0.788 18.315 19.000 0.172 0.000 0.814 221 A HN 0.549 nan 8.150 nan 0.000 0.446 222 S N -0.518 115.195 115.700 0.021 0.000 2.469 222 S HA -0.091 4.379 4.470 -0.000 0.000 0.238 222 S C 0.797 175.390 174.600 -0.012 0.000 0.998 222 S CA 0.389 58.584 58.200 -0.007 0.000 0.957 222 S CB -0.431 62.766 63.200 -0.006 0.000 0.764 222 S HN 0.541 nan 8.310 nan 0.000 0.514 223 Q N 1.994 121.781 119.800 -0.022 0.000 2.337 223 Q HA 0.240 4.580 4.340 -0.000 0.000 0.270 223 Q C -1.696 174.287 176.000 -0.028 0.000 1.002 223 Q CA -1.750 54.029 55.803 -0.040 0.000 0.888 223 Q CB 0.294 28.979 28.738 -0.089 0.000 1.222 223 Q HN 0.188 nan 8.270 nan 0.000 0.400 224 P HA -0.151 nan 4.420 nan 0.000 0.214 224 P C -0.011 177.299 177.300 0.017 0.000 1.163 224 P CA 1.360 64.463 63.100 0.005 0.000 0.883 224 P CB 0.306 32.011 31.700 0.009 0.000 0.788 225 D N -1.874 118.537 120.400 0.020 0.000 2.340 225 D HA 0.027 4.667 4.640 -0.000 0.000 0.220 225 D C -0.183 176.157 176.300 0.065 0.000 1.039 225 D CA 0.374 54.415 54.000 0.069 0.000 0.866 225 D CB -0.143 40.732 40.800 0.124 0.000 0.913 225 D HN -0.002 nan 8.370 nan 0.000 0.523 226 V N 2.191 122.059 119.914 -0.076 0.000 2.311 226 V HA 0.146 4.266 4.120 -0.000 0.000 0.275 226 V C -0.081 175.978 176.094 -0.060 0.000 1.022 226 V CA -0.473 61.711 62.300 -0.193 0.000 0.830 226 V CB 1.363 32.960 31.823 -0.376 0.000 1.012 226 V HN 0.097 nan 8.190 nan 0.000 0.452 227 D N 3.580 123.974 120.400 -0.009 0.000 2.593 227 D HA 0.446 5.086 4.640 -0.000 0.000 0.241 227 D C 0.590 176.751 176.300 -0.232 0.000 1.257 227 D CA 0.218 54.244 54.000 0.044 0.000 0.828 227 D CB 1.772 42.621 40.800 0.082 0.000 1.049 227 D HN 0.673 nan 8.370 nan 0.000 0.490 228 G N -0.199 108.292 108.800 -0.516 0.000 2.313 228 G HA2 0.396 4.356 3.960 -0.000 0.000 0.296 228 G HA3 0.396 4.356 3.960 -0.000 0.000 0.296 228 G C -1.998 172.442 174.900 -0.767 0.000 1.356 228 G CA -0.962 43.559 45.100 -0.966 0.000 0.833 228 G HN -0.011 nan 8.290 nan 0.000 0.552 229 F N -1.181 118.704 119.950 -0.109 0.000 2.629 229 F HA 0.814 5.341 4.527 -0.000 0.000 0.316 229 F C -0.384 175.470 175.800 0.090 0.000 1.081 229 F CA -1.052 56.993 58.000 0.075 0.000 0.954 229 F CB 2.368 41.427 39.000 0.098 0.000 1.337 229 F HN 0.443 nan 8.300 nan 0.000 0.474 230 L N 2.694 124.111 121.223 0.323 0.000 2.454 230 L HA 0.608 4.948 4.340 -0.000 0.000 0.258 230 L C -1.322 175.672 176.870 0.205 0.000 1.025 230 L CA -0.499 54.473 54.840 0.221 0.000 0.901 230 L CB 0.763 42.914 42.059 0.153 0.000 1.210 230 L HN 0.329 nan 8.230 nan 0.000 0.457 231 V N 4.294 124.359 119.914 0.251 0.000 2.686 231 V HA 0.603 4.723 4.120 -0.000 0.000 0.295 231 V C 1.100 177.306 176.094 0.187 0.000 1.055 231 V CA 0.488 62.922 62.300 0.223 0.000 1.050 231 V CB 0.764 32.791 31.823 0.339 0.000 0.984 231 V HN 0.812 nan 8.190 nan 0.000 0.482 232 G N 2.680 111.558 108.800 0.130 0.000 2.992 232 G HA2 0.327 4.287 3.960 -0.000 0.000 0.201 232 G HA3 0.327 4.287 3.960 -0.000 0.000 0.201 232 G C 1.370 176.327 174.900 0.096 0.000 2.057 232 G CA 0.427 45.592 45.100 0.108 0.000 0.800 232 G HN 0.908 nan 8.290 nan 0.000 0.700 233 G N 0.969 109.805 108.800 0.059 0.000 2.513 233 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.219 233 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.219 233 G C 1.971 176.890 174.900 0.031 0.000 1.160 233 G CA 1.963 47.083 45.100 0.033 0.000 0.767 233 G HN 0.885 nan 8.290 nan 0.000 0.571 234 A N 0.854 123.710 122.820 0.060 0.000 2.125 234 A HA 0.067 4.387 4.320 -0.000 0.000 0.219 234 A C 2.571 180.246 177.584 0.152 0.000 1.156 234 A CA 2.127 54.214 52.037 0.084 0.000 0.671 234 A CB -0.511 18.539 19.000 0.084 0.000 0.794 234 A HN 0.819 nan 8.150 nan 0.000 0.459 235 S N -0.731 115.056 115.700 0.146 0.000 2.561 235 S HA 0.109 4.579 4.470 -0.000 0.000 0.225 235 S C 1.367 175.810 174.600 -0.263 0.000 0.977 235 S CA 0.680 58.880 58.200 -0.001 0.000 0.926 235 S CB -0.431 62.801 63.200 0.053 0.000 0.769 235 S HN 0.484 nan 8.310 nan 0.000 0.533 236 L N 0.628 121.732 121.223 -0.198 0.000 2.567 236 L HA 0.309 4.649 4.340 -0.000 0.000 0.225 236 L C 0.849 177.573 176.870 -0.243 0.000 1.119 236 L CA -0.010 54.615 54.840 -0.359 0.000 0.871 236 L CB -0.119 41.783 42.059 -0.261 0.000 1.036 236 L HN 0.435 nan 8.230 nan 0.000 0.459 237 K N -1.628 118.707 120.400 -0.107 0.000 2.352 237 K HA 0.474 4.794 4.320 -0.000 0.000 0.240 237 K C -2.343 174.271 176.600 0.023 0.000 1.017 237 K CA -1.855 54.401 56.287 -0.050 0.000 0.851 237 K CB 0.947 33.432 32.500 -0.025 0.000 1.261 237 K HN -0.402 nan 8.250 nan 0.000 0.451 238 P HA -0.227 nan 4.420 nan 0.000 0.217 238 P C 0.941 178.289 177.300 0.081 0.000 1.148 238 P CA 1.303 64.431 63.100 0.046 0.000 0.828 238 P CB 0.141 31.850 31.700 0.016 0.000 0.783 239 E N -1.410 118.831 120.200 0.068 0.000 2.273 239 E HA -0.234 4.116 4.350 -0.000 0.000 0.198 239 E C 1.621 178.281 176.600 0.101 0.000 1.002 239 E CA 0.565 57.001 56.400 0.060 0.000 0.828 239 E CB -0.538 29.186 29.700 0.040 0.000 0.747 239 E HN 0.150 nan 8.360 nan 0.000 0.491 240 F N 0.548 120.498 119.950 0.002 0.000 2.202 240 F HA -0.224 4.303 4.527 0.000 0.000 0.301 240 F C 1.899 177.722 175.800 0.039 0.000 1.082 240 F CA 1.228 59.245 58.000 0.027 0.000 1.313 240 F CB -0.177 38.851 39.000 0.048 0.000 1.024 240 F HN -0.093 nan 8.300 nan 0.000 0.495 241 V N 0.160 120.123 119.914 0.081 0.000 2.358 241 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 241 V C 2.083 178.146 176.094 -0.052 0.000 1.047 241 V CA 2.077 64.375 62.300 -0.003 0.000 1.035 241 V CB -0.768 31.083 31.823 0.046 0.000 0.658 241 V HN 0.250 nan 8.190 nan 0.000 0.452 242 D N 0.270 120.651 120.400 -0.030 0.000 2.149 242 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 242 D C 2.042 178.309 176.300 -0.055 0.000 0.990 242 D CA 1.377 55.356 54.000 -0.035 0.000 0.839 242 D CB -0.143 40.643 40.800 -0.025 0.000 0.948 242 D HN 0.421 nan 8.370 nan 0.000 0.460 243 I N 0.752 121.263 120.570 -0.098 0.000 2.439 243 I HA -0.142 4.028 4.170 -0.000 0.000 0.251 243 I C 2.295 178.407 176.117 -0.008 0.000 1.139 243 I CA 0.439 61.682 61.300 -0.095 0.000 1.438 243 I CB -0.028 37.853 38.000 -0.200 0.000 1.085 243 I HN -0.069 nan 8.210 nan 0.000 0.427 244 I N 1.206 121.685 120.570 -0.152 0.000 2.567 244 I HA -0.219 3.951 4.170 -0.000 0.000 0.257 244 I C 0.744 176.875 176.117 0.024 0.000 1.184 244 I CA 1.145 62.398 61.300 -0.079 0.000 1.451 244 I CB -0.343 37.562 38.000 -0.158 0.000 1.089 244 I HN 0.352 nan 8.210 nan 0.000 0.441 245 N N 0.702 119.390 118.700 -0.019 0.000 2.401 245 N HA 0.255 4.995 4.740 -0.000 0.000 0.264 245 N C 1.183 176.642 175.510 -0.086 0.000 1.238 245 N CA 0.209 53.225 53.050 -0.058 0.000 0.889 245 N CB 1.001 39.462 38.487 -0.044 0.000 1.196 245 N HN 0.146 nan 8.380 nan 0.000 0.511 246 A N 0.924 123.706 122.820 -0.064 0.000 1.897 246 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 246 A C 2.132 179.598 177.584 -0.197 0.000 1.181 246 A CA 1.223 53.239 52.037 -0.035 0.000 0.620 246 A CB -0.112 19.038 19.000 0.251 0.000 0.821 246 A HN 0.039 nan 8.150 nan 0.000 0.443 247 K N 0.170 120.231 120.400 -0.565 0.000 2.442 247 K HA -0.034 4.286 4.320 -0.000 0.000 0.198 247 K C 0.793 177.218 176.600 -0.293 0.000 1.044 247 K CA 0.720 56.658 56.287 -0.582 0.000 0.948 247 K CB -0.120 31.748 32.500 -1.053 0.000 0.762 247 K HN 0.733 nan 8.250 nan 0.000 0.472 248 Q N 0.000 119.668 119.800 -0.220 0.000 2.315 248 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 248 Q CA 0.000 55.727 55.803 -0.127 0.000 1.022 248 Q CB 0.000 28.675 28.738 -0.105 0.000 1.108 248 Q HN 0.000 nan 8.270 nan 0.000 0.481