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 2xdn_1_A DATA FIRST_RESID 5 DATA SEQUENCE TKEEAQETRA QIIEAAERAF YKRGVARTTL ADIAELAGVT RGAIYWHFNN DATA SEQUENCE KAELVQALLD SLAETHDHLA RASESEDEVD PLGCMRKLLL QVFNELVLDA DATA SEQUENCE RTRRINEILH HKCEFTDDMC EIRQQRQSAV LDCHKGITLA LANAVRRGQL DATA SEQUENCE PGELDAERAA VAMFAYVDGL IRRWLLLPDS VDLLGDVEKW VDTGLDMLRL DATA SEQUENCE SPALRK 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.678 174.700 -0.037 0.000 1.109 5 T CA 0.000 62.077 62.100 -0.039 0.000 1.349 5 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 6 K N 0.215 120.584 120.400 -0.052 0.000 5.103 6 K HA -0.238 4.088 4.320 0.010 0.000 0.455 6 K C 1.014 177.592 176.600 -0.037 0.000 0.360 6 K CA 2.476 58.738 56.287 -0.042 0.000 1.953 6 K CB -1.599 30.889 32.500 -0.020 0.000 0.621 6 K HN 0.583 nan 8.250 nan 0.000 0.595 7 E N 0.778 120.960 120.200 -0.030 0.000 2.204 7 E HA -0.164 4.192 4.350 0.010 0.000 0.195 7 E C 2.078 178.655 176.600 -0.039 0.000 0.990 7 E CA 1.676 58.059 56.400 -0.027 0.000 0.821 7 E CB -0.088 29.598 29.700 -0.023 0.000 0.750 7 E HN 0.726 nan 8.360 nan 0.000 0.477 8 E N 1.670 121.838 120.200 -0.053 0.000 1.998 8 E HA -0.161 4.195 4.350 0.010 0.000 0.196 8 E C 2.156 178.710 176.600 -0.077 0.000 1.003 8 E CA 1.322 57.682 56.400 -0.067 0.000 0.829 8 E CB -1.104 28.549 29.700 -0.078 0.000 0.777 8 E HN 0.296 nan 8.360 nan 0.000 0.460 9 A N 0.350 123.109 122.820 -0.102 0.000 1.940 9 A HA -0.195 4.131 4.320 0.010 0.000 0.221 9 A C 2.716 180.305 177.584 0.007 0.000 1.190 9 A CA 4.004 55.999 52.037 -0.069 0.000 0.647 9 A CB -1.348 17.511 19.000 -0.234 0.000 0.821 9 A HN 0.931 nan 8.150 nan 0.000 0.457 10 Q N -0.866 118.926 119.800 -0.014 0.000 2.046 10 Q HA -0.183 4.163 4.340 0.010 0.000 0.200 10 Q C 1.920 177.899 176.000 -0.036 0.000 0.975 10 Q CA 1.911 57.714 55.803 -0.001 0.000 0.836 10 Q CB -0.747 27.995 28.738 0.005 0.000 0.896 10 Q HN 0.877 nan 8.270 nan 0.000 0.428 11 E N -0.045 120.125 120.200 -0.050 0.000 2.208 11 E HA -0.093 4.263 4.350 0.010 0.000 0.193 11 E C 2.374 178.921 176.600 -0.090 0.000 0.988 11 E CA 1.313 57.680 56.400 -0.055 0.000 0.828 11 E CB 0.124 29.797 29.700 -0.045 0.000 0.763 11 E HN 0.876 nan 8.360 nan 0.000 0.478 12 T N -0.738 113.733 114.554 -0.138 0.000 2.737 12 T HA -0.150 4.206 4.350 0.010 0.000 0.265 12 T C 1.938 176.450 174.700 -0.313 0.000 1.038 12 T CA 0.797 62.773 62.100 -0.207 0.000 1.144 12 T CB -0.197 68.550 68.868 -0.202 0.000 0.866 12 T HN 0.032 nan 8.240 nan 0.000 0.434 13 R N 1.600 121.830 120.500 -0.450 0.000 2.097 13 R HA -0.083 4.263 4.340 0.010 0.000 0.236 13 R C 2.764 179.061 176.300 -0.005 0.000 1.135 13 R CA 1.759 57.691 56.100 -0.280 0.000 0.934 13 R CB -0.924 29.303 30.300 -0.121 0.000 0.846 13 R HN 0.485 nan 8.270 nan 0.000 0.431 14 A N 0.090 122.901 122.820 -0.016 0.000 1.978 14 A HA -0.242 4.084 4.320 0.010 0.000 0.220 14 A C 2.345 179.917 177.584 -0.020 0.000 1.170 14 A CA 2.221 54.262 52.037 0.007 0.000 0.636 14 A CB -0.991 18.008 19.000 -0.002 0.000 0.810 14 A HN 0.689 nan 8.150 nan 0.000 0.448 15 Q N -0.173 119.597 119.800 -0.049 0.000 2.123 15 Q HA 0.034 4.381 4.340 0.010 0.000 0.199 15 Q C 2.036 177.999 176.000 -0.062 0.000 0.966 15 Q CA 1.525 57.294 55.803 -0.057 0.000 0.845 15 Q CB -0.862 27.836 28.738 -0.068 0.000 0.907 15 Q HN 0.794 nan 8.270 nan 0.000 0.439 16 I N -0.174 120.368 120.570 -0.047 0.000 2.162 16 I HA -0.177 3.999 4.170 0.010 0.000 0.238 16 I C 2.470 178.510 176.117 -0.127 0.000 1.076 16 I CA 1.154 62.421 61.300 -0.056 0.000 1.353 16 I CB -0.254 37.804 38.000 0.097 0.000 1.063 16 I HN 0.333 nan 8.210 nan 0.000 0.408 17 I N 0.902 121.433 120.570 -0.066 0.000 2.087 17 I HA -0.368 3.808 4.170 0.010 0.000 0.240 17 I C 2.633 178.692 176.117 -0.097 0.000 1.054 17 I CA 2.091 63.333 61.300 -0.097 0.000 1.311 17 I CB -0.456 37.561 38.000 0.028 0.000 1.024 17 I HN 0.324 nan 8.210 nan 0.000 0.402 18 E N 1.313 121.476 120.200 -0.062 0.000 2.209 18 E HA -0.210 4.146 4.350 0.010 0.000 0.196 18 E C 1.852 178.398 176.600 -0.089 0.000 0.993 18 E CA 1.568 57.932 56.400 -0.059 0.000 0.819 18 E CB -0.035 29.640 29.700 -0.042 0.000 0.745 18 E HN 0.489 nan 8.360 nan 0.000 0.477 19 A N 0.231 122.978 122.820 -0.122 0.000 2.081 19 A HA 0.383 4.709 4.320 0.010 0.000 0.214 19 A C 2.317 179.754 177.584 -0.244 0.000 1.158 19 A CA 0.830 52.780 52.037 -0.146 0.000 0.724 19 A CB -0.413 18.511 19.000 -0.127 0.000 0.826 19 A HN 0.378 nan 8.150 nan 0.000 0.463 20 A N 0.374 122.989 122.820 -0.341 0.000 1.933 20 A HA -0.179 4.147 4.320 0.010 0.000 0.218 20 A C 2.005 179.251 177.584 -0.563 0.000 1.175 20 A CA 1.725 53.368 52.037 -0.656 0.000 0.628 20 A CB -0.422 18.195 19.000 -0.639 0.000 0.814 20 A HN 0.668 nan 8.150 nan 0.000 0.444 21 E N -0.268 119.808 120.200 -0.207 0.000 2.158 21 E HA -0.155 4.201 4.350 0.010 0.000 0.191 21 E C 2.333 178.955 176.600 0.036 0.000 0.982 21 E CA 1.087 57.485 56.400 -0.004 0.000 0.823 21 E CB -0.206 29.503 29.700 0.015 0.000 0.766 21 E HN 0.515 nan 8.360 nan 0.000 0.468 22 R N 0.937 121.414 120.500 -0.039 0.000 2.066 22 R HA 0.101 4.447 4.340 0.010 0.000 0.232 22 R C 2.373 178.696 176.300 0.038 0.000 1.131 22 R CA 1.549 57.646 56.100 -0.006 0.000 0.955 22 R CB -1.435 28.839 30.300 -0.044 0.000 0.851 22 R HN 0.355 nan 8.270 nan 0.000 0.432 23 A N 0.204 122.990 122.820 -0.057 0.000 1.858 23 A HA 0.054 4.380 4.320 0.010 0.000 0.216 23 A C 2.378 180.036 177.584 0.123 0.000 1.190 23 A CA 1.423 53.440 52.037 -0.034 0.000 0.617 23 A CB -0.613 18.281 19.000 -0.177 0.000 0.827 23 A HN 0.577 nan 8.150 nan 0.000 0.443 24 F N -2.236 117.743 119.950 0.047 0.000 2.161 24 F HA -0.228 4.302 4.527 0.005 0.000 0.300 24 F C 2.334 178.178 175.800 0.073 0.000 1.089 24 F CA 1.382 59.410 58.000 0.046 0.000 1.282 24 F CB -0.306 38.716 39.000 0.036 0.000 1.010 24 F HN 0.434 nan 8.300 nan 0.000 0.485 25 Y N 0.875 121.288 120.300 0.188 0.000 2.314 25 Y HA -0.154 4.401 4.550 0.009 0.000 0.293 25 Y C 2.259 178.206 175.900 0.079 0.000 1.129 25 Y CA 1.268 59.435 58.100 0.112 0.000 1.201 25 Y CB -0.044 38.463 38.460 0.078 0.000 0.999 25 Y HN -0.240 nan 8.280 nan 0.000 0.541 26 K N 0.102 120.642 120.400 0.234 0.000 2.099 26 K HA 0.077 4.403 4.320 0.010 0.000 0.203 26 K C 2.421 179.059 176.600 0.062 0.000 1.047 26 K CA 1.540 57.915 56.287 0.146 0.000 0.963 26 K CB -0.200 32.386 32.500 0.143 0.000 0.759 26 K HN 0.289 nan 8.250 nan 0.000 0.451 27 R N 0.764 121.316 120.500 0.087 0.000 2.335 27 R HA 0.262 4.608 4.340 0.010 0.000 0.210 27 R C 0.844 177.179 176.300 0.058 0.000 0.892 27 R CA 0.996 57.136 56.100 0.068 0.000 1.048 27 R CB -0.584 29.767 30.300 0.085 0.000 1.067 27 R HN 0.425 nan 8.270 nan 0.000 0.524 28 G N -1.236 107.607 108.800 0.071 0.000 2.746 28 G HA2 -0.138 3.828 3.960 0.010 0.000 0.685 28 G HA3 -0.138 3.828 3.960 0.010 0.000 0.685 28 G C 0.820 175.748 174.900 0.048 0.000 1.350 28 G CA -0.187 44.927 45.100 0.023 0.000 0.837 28 G HN 0.614 nan 8.290 nan 0.000 0.564 29 V N 1.285 121.120 119.914 -0.131 0.000 2.488 29 V HA 0.053 4.179 4.120 0.010 0.000 0.246 29 V C 3.310 179.352 176.094 -0.088 0.000 1.046 29 V CA 2.983 65.089 62.300 -0.324 0.000 1.053 29 V CB -1.020 30.434 31.823 -0.615 0.000 0.679 29 V HN 1.754 nan 8.190 nan 0.000 0.458 30 A N 0.396 123.183 122.820 -0.056 0.000 1.917 30 A HA -0.265 4.061 4.320 0.010 0.000 0.219 30 A C 2.269 179.870 177.584 0.029 0.000 1.182 30 A CA 2.236 54.267 52.037 -0.011 0.000 0.633 30 A CB -0.384 18.609 19.000 -0.013 0.000 0.819 30 A HN 0.556 nan 8.150 nan 0.000 0.448 31 R N -1.333 119.194 120.500 0.045 0.000 2.397 31 R HA 0.150 4.496 4.340 0.010 0.000 0.241 31 R C -0.367 175.986 176.300 0.089 0.000 0.914 31 R CA 0.149 56.283 56.100 0.058 0.000 1.071 31 R CB 0.429 30.754 30.300 0.041 0.000 1.116 31 R HN 0.285 nan 8.270 nan 0.000 0.524 32 T N 0.453 115.092 114.554 0.142 0.000 2.817 32 T HA 0.144 4.500 4.350 0.010 0.000 0.293 32 T C 0.054 174.858 174.700 0.175 0.000 0.964 32 T CA 0.229 62.436 62.100 0.178 0.000 1.085 32 T CB 1.783 70.836 68.868 0.308 0.000 0.921 32 T HN -0.095 nan 8.240 nan 0.000 0.502 33 T N 2.887 117.510 114.554 0.114 0.000 2.943 33 T HA 0.445 4.802 4.350 0.010 0.000 0.284 33 T C 1.753 176.504 174.700 0.085 0.000 1.015 33 T CA -0.939 61.230 62.100 0.115 0.000 1.042 33 T CB 0.472 69.402 68.868 0.103 0.000 1.055 33 T HN 0.458 nan 8.240 nan 0.000 0.500 34 L N 2.249 123.535 121.223 0.106 0.000 1.976 34 L HA -0.224 4.123 4.340 0.010 0.000 0.223 34 L C 3.001 179.869 176.870 -0.004 0.000 1.081 34 L CA 2.325 57.186 54.840 0.035 0.000 0.784 34 L CB -1.288 40.842 42.059 0.119 0.000 0.896 34 L HN 0.866 nan 8.230 nan 0.000 0.438 35 A N -0.126 122.756 122.820 0.102 0.000 1.971 35 A HA -0.292 4.034 4.320 0.010 0.000 0.222 35 A C 1.869 179.473 177.584 0.033 0.000 1.182 35 A CA 2.393 54.489 52.037 0.098 0.000 0.649 35 A CB -0.690 18.404 19.000 0.157 0.000 0.818 35 A HN 0.533 nan 8.150 nan 0.000 0.458 36 D N -0.459 119.956 120.400 0.025 0.000 2.178 36 D HA -0.061 4.585 4.640 0.010 0.000 0.202 36 D C 1.846 178.119 176.300 -0.045 0.000 0.974 36 D CA 1.090 55.091 54.000 0.001 0.000 0.841 36 D CB -0.246 40.563 40.800 0.015 0.000 0.953 36 D HN 0.582 nan 8.370 nan 0.000 0.478 37 I N 1.237 121.755 120.570 -0.086 0.000 2.286 37 I HA -0.171 4.005 4.170 0.010 0.000 0.245 37 I C 2.554 178.602 176.117 -0.114 0.000 1.104 37 I CA 0.632 61.841 61.300 -0.152 0.000 1.397 37 I CB -0.133 37.715 38.000 -0.253 0.000 1.072 37 I HN -0.107 nan 8.210 nan 0.000 0.417 38 A N 0.987 123.750 122.820 -0.095 0.000 1.865 38 A HA -0.294 4.032 4.320 0.010 0.000 0.217 38 A C 2.444 180.004 177.584 -0.040 0.000 1.191 38 A CA 2.523 54.517 52.037 -0.071 0.000 0.623 38 A CB -1.260 17.697 19.000 -0.072 0.000 0.826 38 A HN 0.427 nan 8.150 nan 0.000 0.444 39 E N -0.921 119.265 120.200 -0.023 0.000 2.171 39 E HA 0.010 4.366 4.350 0.010 0.000 0.197 39 E C 2.232 178.817 176.600 -0.024 0.000 0.997 39 E CA 2.405 58.797 56.400 -0.013 0.000 0.810 39 E CB -1.570 28.130 29.700 0.000 0.000 0.738 39 E HN 1.326 nan 8.360 nan 0.000 0.467 40 L N -0.302 120.896 121.223 -0.041 0.000 2.179 40 L HA 0.672 5.018 4.340 0.010 0.000 0.208 40 L C 2.915 179.752 176.870 -0.054 0.000 1.096 40 L CA 1.920 56.731 54.840 -0.047 0.000 0.779 40 L CB -1.241 40.781 42.059 -0.063 0.000 0.922 40 L HN 0.707 nan 8.230 nan 0.000 0.443 41 A N -0.511 122.271 122.820 -0.063 0.000 2.235 41 A HA 0.384 4.710 4.320 0.010 0.000 0.208 41 A C 2.026 179.584 177.584 -0.045 0.000 1.172 41 A CA 0.940 52.940 52.037 -0.062 0.000 0.786 41 A CB -1.152 17.805 19.000 -0.072 0.000 0.804 41 A HN 2.146 nan 8.150 nan 0.000 0.479 42 G N -0.899 107.881 108.800 -0.034 0.000 2.338 42 G HA2 -0.131 3.835 3.960 0.010 0.000 0.296 42 G HA3 -0.131 3.835 3.960 0.010 0.000 0.296 42 G C -0.120 174.766 174.900 -0.023 0.000 1.040 42 G CA 0.475 45.561 45.100 -0.024 0.000 1.004 42 G HN 0.870 nan 8.290 nan 0.000 0.509 43 V N 0.303 120.204 119.914 -0.022 0.000 2.487 43 V HA 0.820 4.946 4.120 0.010 0.000 0.298 43 V C 1.123 177.218 176.094 0.001 0.000 1.028 43 V CA -0.077 62.213 62.300 -0.016 0.000 0.860 43 V CB 1.372 33.179 31.823 -0.026 0.000 0.991 43 V HN 1.035 nan 8.190 nan 0.000 0.427 44 T N 3.047 117.608 114.554 0.012 0.000 2.867 44 T HA 0.294 4.651 4.350 0.010 0.000 0.290 44 T C 1.559 176.290 174.700 0.051 0.000 1.025 44 T CA 1.043 63.161 62.100 0.030 0.000 1.146 44 T CB 0.024 68.912 68.868 0.032 0.000 1.024 44 T HN 1.123 nan 8.240 nan 0.000 0.519 45 R N 3.042 123.584 120.500 0.069 0.000 2.196 45 R HA -0.095 4.251 4.340 0.010 0.000 0.227 45 R C 2.962 179.360 176.300 0.164 0.000 1.108 45 R CA 2.944 59.110 56.100 0.109 0.000 0.884 45 R CB -1.864 28.522 30.300 0.142 0.000 0.839 45 R HN 1.517 nan 8.270 nan 0.000 0.431 46 G N 0.146 109.088 108.800 0.236 0.000 2.562 46 G HA2 -0.063 3.903 3.960 0.010 0.000 0.223 46 G HA3 -0.063 3.903 3.960 0.010 0.000 0.223 46 G C 1.981 177.068 174.900 0.312 0.000 1.102 46 G CA 2.021 47.335 45.100 0.357 0.000 0.742 46 G HN 1.180 nan 8.290 nan 0.000 0.587 47 A N 0.915 123.840 122.820 0.176 0.000 1.903 47 A HA -0.153 4.174 4.320 0.010 0.000 0.219 47 A C 2.375 180.098 177.584 0.233 0.000 1.191 47 A CA 1.678 53.825 52.037 0.183 0.000 0.638 47 A CB -0.479 18.591 19.000 0.117 0.000 0.823 47 A HN 0.570 nan 8.150 nan 0.000 0.451 48 I N -1.602 118.979 120.570 0.019 0.000 2.423 48 I HA -0.278 3.898 4.170 0.010 0.000 0.254 48 I C 1.893 178.005 176.117 -0.008 0.000 1.151 48 I CA 1.508 62.788 61.300 -0.032 0.000 1.421 48 I CB -0.086 37.741 38.000 -0.287 0.000 1.079 48 I HN 0.498 nan 8.210 nan 0.000 0.431 49 Y N -1.828 118.626 120.300 0.256 0.000 2.544 49 Y HA -0.126 4.428 4.550 0.007 0.000 0.286 49 Y C 1.966 177.958 175.900 0.154 0.000 1.141 49 Y CA 0.634 58.849 58.100 0.192 0.000 1.299 49 Y CB -0.615 37.922 38.460 0.128 0.000 1.030 49 Y HN 0.319 nan 8.280 nan 0.000 0.543 50 W N 0.317 121.666 121.300 0.082 0.000 2.409 50 W HA -0.141 4.524 4.660 0.008 0.000 0.299 50 W C 2.106 178.457 176.519 -0.280 0.000 1.203 50 W CA 1.747 59.021 57.345 -0.118 0.000 1.298 50 W CB -0.093 29.228 29.460 -0.232 0.000 1.127 50 W HN 0.079 nan 8.180 nan 0.000 0.528 51 H N -2.090 117.137 119.070 0.262 0.000 2.497 51 H HA 0.131 4.693 4.556 0.010 0.000 0.282 51 H C -0.568 174.233 175.328 -0.879 0.000 1.003 51 H CA 0.901 56.819 56.048 -0.217 0.000 1.307 51 H CB 0.050 29.611 29.762 -0.335 0.000 1.437 51 H HN -0.050 nan 8.280 nan 0.000 0.544 52 F N -0.297 119.766 119.950 0.188 0.000 2.588 52 F HA 0.230 4.764 4.527 0.012 0.000 0.318 52 F C 0.762 176.629 175.800 0.111 0.000 1.155 52 F CA -0.812 57.257 58.000 0.115 0.000 0.967 52 F CB 1.206 40.270 39.000 0.106 0.000 1.236 52 F HN -0.242 nan 8.300 nan 0.000 0.455 53 N N 1.340 120.172 118.700 0.220 0.000 2.028 53 N HA -0.176 4.570 4.740 0.010 0.000 0.194 53 N C 0.206 175.847 175.510 0.219 0.000 1.050 53 N CA 1.847 55.002 53.050 0.174 0.000 0.848 53 N CB -0.001 38.540 38.487 0.089 0.000 1.038 53 N HN 0.745 nan 8.380 nan 0.000 0.423 54 N N -0.797 118.017 118.700 0.191 0.000 3.061 54 N HA 0.214 4.961 4.740 0.010 0.000 0.346 54 N C 0.114 175.728 175.510 0.174 0.000 1.392 54 N CA -0.734 52.420 53.050 0.173 0.000 0.762 54 N CB 0.683 39.239 38.487 0.116 0.000 1.367 54 N HN -0.173 nan 8.380 nan 0.000 0.607 55 K N -1.124 119.363 120.400 0.146 0.000 2.186 55 K HA 0.199 4.525 4.320 0.010 0.000 0.202 55 K C 1.757 178.431 176.600 0.123 0.000 1.052 55 K CA 0.786 57.168 56.287 0.158 0.000 0.965 55 K CB -0.392 32.204 32.500 0.161 0.000 0.746 55 K HN 0.562 nan 8.250 nan 0.000 0.457 56 A N 1.155 124.025 122.820 0.083 0.000 1.940 56 A HA -0.210 4.116 4.320 0.010 0.000 0.219 56 A C 2.167 179.799 177.584 0.080 0.000 1.176 56 A CA 2.274 54.343 52.037 0.053 0.000 0.631 56 A CB -1.062 17.957 19.000 0.031 0.000 0.814 56 A HN 0.559 nan 8.150 nan 0.000 0.446 57 E N -0.642 119.631 120.200 0.122 0.000 2.153 57 E HA -0.074 4.282 4.350 0.010 0.000 0.194 57 E C 1.907 178.628 176.600 0.201 0.000 0.988 57 E CA 1.517 58.021 56.400 0.173 0.000 0.811 57 E CB -0.698 29.141 29.700 0.231 0.000 0.746 57 E HN 0.523 nan 8.360 nan 0.000 0.466 58 L N 0.111 121.401 121.223 0.112 0.000 2.179 58 L HA 0.033 4.379 4.340 0.010 0.000 0.208 58 L C 2.542 179.448 176.870 0.060 0.000 1.096 58 L CA 1.266 56.049 54.840 -0.095 0.000 0.779 58 L CB -0.100 41.807 42.059 -0.252 0.000 0.922 58 L HN 0.237 nan 8.230 nan 0.000 0.443 59 V N -0.438 119.550 119.914 0.123 0.000 2.453 59 V HA -0.245 3.881 4.120 0.010 0.000 0.247 59 V C 2.523 178.662 176.094 0.076 0.000 1.048 59 V CA 1.561 63.919 62.300 0.096 0.000 1.049 59 V CB -0.504 31.305 31.823 -0.022 0.000 0.672 59 V HN 0.559 nan 8.190 nan 0.000 0.457 60 Q N 1.055 120.900 119.800 0.074 0.000 2.119 60 Q HA -0.104 4.242 4.340 0.010 0.000 0.201 60 Q C 2.050 178.106 176.000 0.094 0.000 0.972 60 Q CA 2.141 57.986 55.803 0.072 0.000 0.847 60 Q CB -0.509 28.269 28.738 0.068 0.000 0.903 60 Q HN 0.551 nan 8.270 nan 0.000 0.433 61 A N 0.456 123.352 122.820 0.127 0.000 1.902 61 A HA -0.123 4.203 4.320 0.010 0.000 0.217 61 A C 2.139 179.790 177.584 0.111 0.000 1.181 61 A CA 1.384 53.511 52.037 0.150 0.000 0.623 61 A CB -0.809 18.337 19.000 0.244 0.000 0.818 61 A HN 0.477 nan 8.150 nan 0.000 0.443 62 L N -0.827 120.454 121.223 0.097 0.000 2.083 62 L HA -0.168 4.179 4.340 0.010 0.000 0.209 62 L C 2.629 179.551 176.870 0.086 0.000 1.083 62 L CA 1.544 56.440 54.840 0.094 0.000 0.752 62 L CB -0.324 41.808 42.059 0.122 0.000 0.899 62 L HN 0.601 nan 8.230 nan 0.000 0.433 63 L N -0.971 120.299 121.223 0.079 0.000 2.109 63 L HA -0.161 4.185 4.340 0.010 0.000 0.207 63 L C 2.009 178.923 176.870 0.073 0.000 1.086 63 L CA 1.344 56.225 54.840 0.068 0.000 0.760 63 L CB -0.286 41.805 42.059 0.053 0.000 0.910 63 L HN 0.210 nan 8.230 nan 0.000 0.437 64 D N -0.039 120.405 120.400 0.074 0.000 2.144 64 D HA -0.167 4.479 4.640 0.010 0.000 0.200 64 D C 2.466 178.809 176.300 0.071 0.000 0.978 64 D CA 1.580 55.622 54.000 0.071 0.000 0.833 64 D CB -0.086 40.758 40.800 0.073 0.000 0.961 64 D HN 0.534 nan 8.370 nan 0.000 0.470 65 S N 0.318 116.062 115.700 0.073 0.000 2.442 65 S HA -0.095 4.381 4.470 0.010 0.000 0.236 65 S C 2.142 176.777 174.600 0.057 0.000 1.007 65 S CA 0.422 58.660 58.200 0.062 0.000 0.965 65 S CB -0.587 62.651 63.200 0.064 0.000 0.773 65 S HN 0.250 nan 8.310 nan 0.000 0.504 66 L N 0.623 121.893 121.223 0.077 0.000 2.201 66 L HA 0.002 4.348 4.340 0.010 0.000 0.212 66 L C 3.014 179.963 176.870 0.130 0.000 1.105 66 L CA 1.060 55.961 54.840 0.102 0.000 0.775 66 L CB -0.649 41.480 42.059 0.116 0.000 0.913 66 L HN 0.528 nan 8.230 nan 0.000 0.440 67 A N -0.403 122.481 122.820 0.107 0.000 1.970 67 A HA -0.140 4.186 4.320 0.010 0.000 0.216 67 A C 2.012 179.634 177.584 0.064 0.000 1.170 67 A CA 0.769 52.877 52.037 0.119 0.000 0.645 67 A CB -0.195 18.859 19.000 0.090 0.000 0.816 67 A HN 0.356 nan 8.150 nan 0.000 0.447 68 E N -0.221 119.993 120.200 0.024 0.000 2.055 68 E HA -0.226 4.130 4.350 0.010 0.000 0.209 68 E C 2.040 178.599 176.600 -0.068 0.000 1.036 68 E CA 2.312 58.707 56.400 -0.008 0.000 0.849 68 E CB -0.529 29.166 29.700 -0.008 0.000 0.767 68 E HN 0.619 nan 8.360 nan 0.000 0.461 69 T N 0.358 114.801 114.554 -0.184 0.000 2.721 69 T HA -0.182 4.174 4.350 0.010 0.000 0.268 69 T C 1.289 175.768 174.700 -0.369 0.000 1.038 69 T CA 1.588 63.479 62.100 -0.348 0.000 1.145 69 T CB -0.309 68.229 68.868 -0.550 0.000 0.858 69 T HN 0.300 nan 8.240 nan 0.000 0.459 70 H N -0.189 118.900 119.070 0.030 0.000 2.586 70 H HA 0.230 4.792 4.556 0.010 0.000 0.273 70 H C 1.751 177.103 175.328 0.040 0.000 0.997 70 H CA 0.121 56.186 56.048 0.029 0.000 1.177 70 H CB -0.085 29.681 29.762 0.006 0.000 1.471 70 H HN 0.383 nan 8.280 nan 0.000 0.538 71 D N 1.167 121.634 120.400 0.112 0.000 2.149 71 D HA -0.238 4.408 4.640 0.010 0.000 0.194 71 D C 2.185 178.545 176.300 0.101 0.000 1.001 71 D CA 1.532 55.588 54.000 0.093 0.000 0.849 71 D CB 0.087 40.929 40.800 0.070 0.000 0.939 71 D HN 0.439 nan 8.370 nan 0.000 0.449 72 H N -0.691 118.397 119.070 0.031 0.000 2.333 72 H HA 0.105 4.667 4.556 0.010 0.000 0.302 72 H C 2.111 177.456 175.328 0.028 0.000 1.075 72 H CA 1.386 57.448 56.048 0.023 0.000 1.348 72 H CB -0.263 29.507 29.762 0.015 0.000 1.393 72 H HN 0.154 nan 8.280 nan 0.000 0.509 73 L N -0.163 121.066 121.223 0.008 0.000 2.056 73 L HA -0.105 4.241 4.340 0.010 0.000 0.207 73 L C 2.833 179.668 176.870 -0.058 0.000 1.078 73 L CA 0.930 55.740 54.840 -0.050 0.000 0.749 73 L CB -0.714 41.374 42.059 0.050 0.000 0.901 73 L HN 0.446 nan 8.230 nan 0.000 0.433 74 A N 0.650 123.470 122.820 -0.001 0.000 1.865 74 A HA -0.286 4.040 4.320 0.010 0.000 0.217 74 A C 2.678 180.242 177.584 -0.034 0.000 1.191 74 A CA 2.594 54.628 52.037 -0.005 0.000 0.623 74 A CB -0.908 18.113 19.000 0.035 0.000 0.826 74 A HN 0.402 nan 8.150 nan 0.000 0.444 75 R N -0.827 119.647 120.500 -0.044 0.000 2.148 75 R HA 0.267 4.613 4.340 0.010 0.000 0.227 75 R C 2.419 178.663 176.300 -0.092 0.000 1.103 75 R CA 2.013 58.081 56.100 -0.053 0.000 0.983 75 R CB -1.557 28.724 30.300 -0.032 0.000 0.874 75 R HN 0.902 nan 8.270 nan 0.000 0.451 76 A N 1.044 123.767 122.820 -0.160 0.000 1.898 76 A HA -0.064 4.262 4.320 0.010 0.000 0.214 76 A C 2.598 180.127 177.584 -0.092 0.000 1.183 76 A CA 1.842 53.782 52.037 -0.161 0.000 0.622 76 A CB -0.527 18.316 19.000 -0.262 0.000 0.824 76 A HN 0.807 nan 8.150 nan 0.000 0.444 77 S N 0.197 115.851 115.700 -0.076 0.000 2.419 77 S HA -0.178 4.298 4.470 0.010 0.000 0.235 77 S C 1.331 175.906 174.600 -0.041 0.000 1.019 77 S CA 1.593 59.764 58.200 -0.048 0.000 0.982 77 S CB -0.404 62.773 63.200 -0.038 0.000 0.789 77 S HN 0.677 nan 8.310 nan 0.000 0.490 78 E N 0.854 121.028 120.200 -0.044 0.000 2.472 78 E HA 0.210 4.566 4.350 0.010 0.000 0.196 78 E C 0.185 176.765 176.600 -0.033 0.000 1.033 78 E CA -0.113 56.265 56.400 -0.036 0.000 0.886 78 E CB 0.392 30.072 29.700 -0.032 0.000 0.944 78 E HN 0.407 nan 8.360 nan 0.000 0.492 79 S N 1.247 116.926 115.700 -0.036 0.000 2.474 79 S HA 0.007 4.483 4.470 0.010 0.000 0.276 79 S C 1.089 175.675 174.600 -0.024 0.000 1.227 79 S CA -0.416 57.766 58.200 -0.029 0.000 1.050 79 S CB 0.907 64.087 63.200 -0.034 0.000 0.939 79 S HN 0.104 nan 8.310 nan 0.000 0.490 80 E N 3.295 123.484 120.200 -0.019 0.000 2.118 80 E HA -0.171 4.185 4.350 0.010 0.000 0.195 80 E C 0.799 177.391 176.600 -0.014 0.000 0.992 80 E CA 1.391 57.782 56.400 -0.016 0.000 0.804 80 E CB -0.041 29.651 29.700 -0.013 0.000 0.741 80 E HN 0.750 nan 8.360 nan 0.000 0.458 81 D N 0.822 121.215 120.400 -0.013 0.000 2.218 81 D HA -0.143 4.503 4.640 0.010 0.000 0.204 81 D C 0.764 177.057 176.300 -0.011 0.000 0.976 81 D CA 0.526 54.520 54.000 -0.010 0.000 0.853 81 D CB -0.287 40.509 40.800 -0.007 0.000 0.939 81 D HN 0.139 nan 8.370 nan 0.000 0.481 82 E N 0.340 120.530 120.200 -0.017 0.000 2.481 82 E HA -0.066 4.290 4.350 0.010 0.000 0.263 82 E C 0.914 177.505 176.600 -0.014 0.000 0.992 82 E CA 0.066 56.454 56.400 -0.020 0.000 0.938 82 E CB 0.962 30.643 29.700 -0.031 0.000 0.933 82 E HN -0.199 nan 8.360 nan 0.000 0.453 83 V N 2.847 122.754 119.914 -0.011 0.000 2.500 83 V HA -0.027 4.099 4.120 0.010 0.000 0.243 83 V C 0.808 176.898 176.094 -0.007 0.000 1.039 83 V CA 1.670 63.967 62.300 -0.007 0.000 1.053 83 V CB -0.217 31.604 31.823 -0.002 0.000 0.695 83 V HN 0.720 nan 8.190 nan 0.000 0.463 84 D N -0.347 120.048 120.400 -0.009 0.000 2.943 84 D HA 0.206 4.852 4.640 0.010 0.000 0.347 84 D C -1.516 174.777 176.300 -0.012 0.000 1.305 84 D CA -1.925 52.070 54.000 -0.007 0.000 0.870 84 D CB 0.991 41.789 40.800 -0.002 0.000 1.081 84 D HN 0.181 nan 8.370 nan 0.000 0.492 85 P HA -0.158 nan 4.420 nan 0.000 0.216 85 P C 1.711 179.002 177.300 -0.016 0.000 1.153 85 P CA 0.375 63.463 63.100 -0.020 0.000 0.848 85 P CB 0.546 32.234 31.700 -0.020 0.000 0.787 86 L N 0.202 121.419 121.223 -0.010 0.000 2.141 86 L HA 0.056 4.402 4.340 0.010 0.000 0.209 86 L C 2.479 179.347 176.870 -0.002 0.000 1.094 86 L CA 2.081 56.918 54.840 -0.005 0.000 0.763 86 L CB -1.566 40.491 42.059 -0.003 0.000 0.908 86 L HN -0.053 nan 8.230 nan 0.000 0.437 87 G N -1.214 107.584 108.800 -0.002 0.000 2.418 87 G HA2 -0.269 3.698 3.960 0.010 0.000 0.217 87 G HA3 -0.269 3.698 3.960 0.010 0.000 0.217 87 G C 1.529 176.429 174.900 0.000 0.000 1.158 87 G CA 1.032 46.133 45.100 0.002 0.000 0.771 87 G HN 0.532 nan 8.290 nan 0.000 0.545 88 C N 0.150 119.445 119.300 -0.010 0.000 2.466 88 C HA 0.086 4.552 4.460 0.010 0.000 0.278 88 C C 2.782 177.763 174.990 -0.014 0.000 1.288 88 C CA 1.033 60.042 59.018 -0.016 0.000 1.722 88 C CB -0.877 26.839 27.740 -0.041 0.000 2.017 88 C HN 0.603 nan 8.230 nan 0.000 0.488 89 M N 1.323 120.913 119.600 -0.016 0.000 2.073 89 M HA -0.234 4.252 4.480 0.010 0.000 0.258 89 M C 2.489 178.781 176.300 -0.014 0.000 1.070 89 M CA 2.036 57.326 55.300 -0.017 0.000 1.103 89 M CB -0.512 32.082 32.600 -0.011 0.000 1.321 89 M HN 0.330 nan 8.290 nan 0.000 0.405 90 R N 0.550 121.051 120.500 0.002 0.000 2.094 90 R HA -0.223 4.123 4.340 0.010 0.000 0.239 90 R C 2.299 178.608 176.300 0.014 0.000 1.137 90 R CA 2.930 59.039 56.100 0.016 0.000 0.943 90 R CB -0.581 29.733 30.300 0.023 0.000 0.850 90 R HN 0.504 nan 8.270 nan 0.000 0.433 91 K N 1.143 121.551 120.400 0.014 0.000 2.217 91 K HA -0.045 4.281 4.320 0.010 0.000 0.202 91 K C 1.997 178.605 176.600 0.014 0.000 1.051 91 K CA 1.322 57.624 56.287 0.025 0.000 0.952 91 K CB -0.811 31.710 32.500 0.035 0.000 0.736 91 K HN 0.418 nan 8.250 nan 0.000 0.453 92 L N 0.014 121.230 121.223 -0.012 0.000 1.994 92 L HA -0.115 4.231 4.340 0.010 0.000 0.208 92 L C 2.586 179.366 176.870 -0.150 0.000 1.071 92 L CA 1.430 56.242 54.840 -0.047 0.000 0.745 92 L CB -0.193 41.830 42.059 -0.060 0.000 0.892 92 L HN 0.406 nan 8.230 nan 0.000 0.431 93 L N -0.826 120.300 121.223 -0.163 0.000 2.012 93 L HA -0.275 4.071 4.340 0.010 0.000 0.210 93 L C 2.567 179.271 176.870 -0.276 0.000 1.073 93 L CA 0.760 55.412 54.840 -0.314 0.000 0.748 93 L CB -0.747 41.202 42.059 -0.184 0.000 0.891 93 L HN 0.270 nan 8.230 nan 0.000 0.431 94 L N -0.068 121.134 121.223 -0.034 0.000 1.997 94 L HA -0.323 4.023 4.340 0.010 0.000 0.216 94 L C 2.717 179.615 176.870 0.047 0.000 1.074 94 L CA 1.952 56.839 54.840 0.078 0.000 0.763 94 L CB -1.010 41.094 42.059 0.075 0.000 0.890 94 L HN 0.376 nan 8.230 nan 0.000 0.434 95 Q N -1.162 118.647 119.800 0.015 0.000 2.084 95 Q HA -0.165 4.181 4.340 0.010 0.000 0.202 95 Q C 2.222 178.266 176.000 0.073 0.000 0.978 95 Q CA 1.883 57.734 55.803 0.080 0.000 0.844 95 Q CB -0.014 28.822 28.738 0.163 0.000 0.898 95 Q HN 0.349 nan 8.270 nan 0.000 0.426 96 V N 0.597 120.392 119.914 -0.198 0.000 2.332 96 V HA -0.261 3.865 4.120 0.010 0.000 0.248 96 V C 2.014 178.000 176.094 -0.179 0.000 1.055 96 V CA 1.775 63.855 62.300 -0.368 0.000 1.038 96 V CB -0.649 30.759 31.823 -0.692 0.000 0.651 96 V HN 0.365 nan 8.190 nan 0.000 0.450 97 F N 0.585 120.468 119.950 -0.112 0.000 2.146 97 F HA -0.061 4.472 4.527 0.010 0.000 0.298 97 F C 2.361 178.055 175.800 -0.177 0.000 1.096 97 F CA 0.997 58.888 58.000 -0.181 0.000 1.275 97 F CB -1.046 37.858 39.000 -0.160 0.000 1.008 97 F HN 0.211 nan 8.300 nan 0.000 0.480 98 N N 0.214 118.974 118.700 0.101 0.000 2.120 98 N HA -0.183 4.563 4.740 0.010 0.000 0.188 98 N C 1.986 177.513 175.510 0.029 0.000 1.024 98 N CA 1.170 54.249 53.050 0.047 0.000 0.852 98 N CB -0.498 38.027 38.487 0.062 0.000 1.003 98 N HN 0.403 nan 8.380 nan 0.000 0.424 99 E N 1.083 121.322 120.200 0.065 0.000 2.051 99 E HA -0.115 4.241 4.350 0.010 0.000 0.192 99 E C 2.083 178.711 176.600 0.047 0.000 0.991 99 E CA 0.376 56.818 56.400 0.069 0.000 0.799 99 E CB -0.075 29.703 29.700 0.131 0.000 0.748 99 E HN 0.193 nan 8.360 nan 0.000 0.449 100 L N 0.728 121.965 121.223 0.023 0.000 2.010 100 L HA -0.243 4.103 4.340 0.010 0.000 0.219 100 L C 2.391 179.212 176.870 -0.082 0.000 1.077 100 L CA 1.684 56.512 54.840 -0.020 0.000 0.773 100 L CB -0.334 41.661 42.059 -0.107 0.000 0.892 100 L HN 0.175 nan 8.230 nan 0.000 0.436 101 V N -0.548 119.227 119.914 -0.232 0.000 2.649 101 V HA -0.190 3.937 4.120 0.010 0.000 0.248 101 V C 2.248 178.373 176.094 0.052 0.000 1.054 101 V CA 0.965 63.154 62.300 -0.185 0.000 1.073 101 V CB 0.153 31.790 31.823 -0.311 0.000 0.699 101 V HN 0.363 nan 8.190 nan 0.000 0.463 102 L N -0.669 120.571 121.223 0.028 0.000 2.202 102 L HA 0.154 4.500 4.340 0.010 0.000 0.205 102 L C 0.860 177.765 176.870 0.059 0.000 1.083 102 L CA 0.568 55.437 54.840 0.049 0.000 0.790 102 L CB -0.052 42.026 42.059 0.033 0.000 0.942 102 L HN 0.268 nan 8.230 nan 0.000 0.452 103 D N 0.342 120.778 120.400 0.060 0.000 2.347 103 D HA 0.292 4.938 4.640 0.010 0.000 0.235 103 D C 0.884 177.227 176.300 0.071 0.000 1.149 103 D CA 0.202 54.235 54.000 0.055 0.000 0.850 103 D CB 1.807 42.635 40.800 0.047 0.000 1.061 103 D HN 0.116 nan 8.370 nan 0.000 0.487 104 A N 4.851 127.701 122.820 0.049 0.000 1.892 104 A HA -0.260 4.066 4.320 0.010 0.000 0.218 104 A C 2.114 179.712 177.584 0.023 0.000 1.188 104 A CA 1.798 53.853 52.037 0.029 0.000 0.631 104 A CB -0.361 18.635 19.000 -0.007 0.000 0.822 104 A HN 0.594 nan 8.150 nan 0.000 0.447 105 R N -0.823 119.689 120.500 0.020 0.000 2.103 105 R HA -0.117 4.229 4.340 0.010 0.000 0.234 105 R C 2.349 178.686 176.300 0.061 0.000 1.132 105 R CA 2.552 58.667 56.100 0.025 0.000 0.925 105 R CB -1.274 29.038 30.300 0.020 0.000 0.842 105 R HN 0.495 nan 8.270 nan 0.000 0.430 106 T N 0.577 115.175 114.554 0.072 0.000 2.653 106 T HA -0.244 4.112 4.350 0.010 0.000 0.268 106 T C 1.772 176.556 174.700 0.140 0.000 1.035 106 T CA 1.828 63.988 62.100 0.101 0.000 1.154 106 T CB -0.323 68.605 68.868 0.099 0.000 0.862 106 T HN 0.315 nan 8.240 nan 0.000 0.441 107 R N 0.683 121.278 120.500 0.158 0.000 2.073 107 R HA -0.032 4.314 4.340 0.010 0.000 0.234 107 R C 2.642 179.075 176.300 0.222 0.000 1.134 107 R CA 1.191 57.429 56.100 0.229 0.000 0.952 107 R CB -0.178 30.286 30.300 0.272 0.000 0.850 107 R HN 0.289 nan 8.270 nan 0.000 0.433 108 R N 0.294 120.889 120.500 0.158 0.000 2.112 108 R HA -0.169 4.177 4.340 0.010 0.000 0.242 108 R C 2.368 178.827 176.300 0.265 0.000 1.137 108 R CA 2.139 58.355 56.100 0.195 0.000 0.944 108 R CB -0.468 29.839 30.300 0.012 0.000 0.857 108 R HN 0.339 nan 8.270 nan 0.000 0.435 109 I N 0.590 121.268 120.570 0.180 0.000 2.286 109 I HA -0.260 3.916 4.170 0.010 0.000 0.248 109 I C 1.533 177.743 176.117 0.156 0.000 1.115 109 I CA 1.313 62.710 61.300 0.162 0.000 1.392 109 I CB -0.280 37.795 38.000 0.124 0.000 1.065 109 I HN 0.220 nan 8.210 nan 0.000 0.418 110 N N 0.387 119.198 118.700 0.185 0.000 2.171 110 N HA -0.197 4.550 4.740 0.010 0.000 0.184 110 N C 1.761 177.406 175.510 0.225 0.000 1.021 110 N CA 0.807 53.997 53.050 0.234 0.000 0.854 110 N CB -0.076 38.577 38.487 0.276 0.000 0.994 110 N HN 0.212 nan 8.380 nan 0.000 0.426 111 E N 1.137 121.453 120.200 0.193 0.000 2.058 111 E HA -0.120 4.236 4.350 0.010 0.000 0.194 111 E C 1.635 178.279 176.600 0.074 0.000 0.997 111 E CA 1.144 57.621 56.400 0.129 0.000 0.801 111 E CB -0.329 29.510 29.700 0.232 0.000 0.746 111 E HN 0.351 nan 8.360 nan 0.000 0.450 112 I N 0.209 120.854 120.570 0.125 0.000 2.076 112 I HA -0.317 3.859 4.170 0.010 0.000 0.237 112 I C 2.420 178.533 176.117 -0.008 0.000 1.059 112 I CA 1.269 62.610 61.300 0.070 0.000 1.317 112 I CB -0.378 37.710 38.000 0.147 0.000 1.037 112 I HN 0.193 nan 8.210 nan 0.000 0.398 113 L N -0.389 120.823 121.223 -0.017 0.000 2.046 113 L HA -0.245 4.102 4.340 0.010 0.000 0.208 113 L C 2.755 179.509 176.870 -0.194 0.000 1.077 113 L CA 1.547 56.327 54.840 -0.101 0.000 0.747 113 L CB -1.192 40.791 42.059 -0.127 0.000 0.896 113 L HN 0.432 nan 8.230 nan 0.000 0.432 114 H N -0.908 118.071 119.070 -0.151 0.000 2.307 114 H HA -0.051 4.511 4.556 0.010 0.000 0.303 114 H C 1.321 176.480 175.328 -0.282 0.000 1.073 114 H CA 1.314 57.177 56.048 -0.309 0.000 1.338 114 H CB 0.173 29.604 29.762 -0.551 0.000 1.389 114 H HN 0.403 nan 8.280 nan 0.000 0.503 115 H N -0.598 118.494 119.070 0.037 0.000 2.674 115 H HA 0.308 4.870 4.556 0.009 0.000 0.274 115 H C 0.449 175.719 175.328 -0.097 0.000 1.121 115 H CA 0.008 56.027 56.048 -0.049 0.000 1.132 115 H CB 0.849 30.574 29.762 -0.062 0.000 1.606 115 H HN 0.237 nan 8.280 nan 0.000 0.558 116 K N 0.087 120.482 120.400 -0.010 0.000 2.684 116 K HA 0.204 4.530 4.320 0.010 0.000 0.189 116 K C -0.801 175.735 176.600 -0.107 0.000 1.154 116 K CA 0.042 56.294 56.287 -0.059 0.000 1.109 116 K CB 1.156 33.616 32.500 -0.067 0.000 0.826 116 K HN 0.074 nan 8.250 nan 0.000 0.501 117 C N 1.953 121.181 119.300 -0.118 0.000 2.781 117 C HA 0.314 4.780 4.460 0.010 0.000 0.348 117 C C -0.834 174.080 174.990 -0.126 0.000 1.051 117 C CA -0.551 58.385 59.018 -0.138 0.000 1.347 117 C CB -0.032 27.629 27.740 -0.133 0.000 1.846 117 C HN 0.391 nan 8.230 nan 0.000 0.473 118 E N 3.931 124.076 120.200 -0.091 0.000 2.360 118 E HA 0.220 4.576 4.350 0.010 0.000 0.269 118 E C -0.606 176.064 176.600 0.117 0.000 1.022 118 E CA 0.121 56.475 56.400 -0.076 0.000 0.887 118 E CB 0.863 30.540 29.700 -0.038 0.000 0.990 118 E HN 0.680 nan 8.360 nan 0.000 0.426 119 F N 2.308 122.236 119.950 -0.037 0.000 2.444 119 F HA 0.122 4.655 4.527 0.009 0.000 0.360 119 F C 0.951 176.736 175.800 -0.024 0.000 1.106 119 F CA -0.664 57.317 58.000 -0.031 0.000 1.170 119 F CB 0.653 39.640 39.000 -0.022 0.000 1.113 119 F HN 0.340 nan 8.300 nan 0.000 0.521 120 T N -1.338 113.309 114.554 0.156 0.000 2.885 120 T HA 0.228 4.585 4.350 0.010 0.000 0.285 120 T C 0.227 174.959 174.700 0.053 0.000 1.019 120 T CA -0.960 61.189 62.100 0.082 0.000 1.010 120 T CB 1.897 70.794 68.868 0.050 0.000 1.022 120 T HN 0.355 nan 8.240 nan 0.000 0.466 121 D N 0.672 121.096 120.400 0.041 0.000 2.263 121 D HA -0.066 4.580 4.640 0.010 0.000 0.208 121 D C 1.494 177.804 176.300 0.016 0.000 0.971 121 D CA 0.847 54.861 54.000 0.023 0.000 0.867 121 D CB -0.064 40.748 40.800 0.020 0.000 0.929 121 D HN 0.725 nan 8.370 nan 0.000 0.492 122 D N -0.091 120.322 120.400 0.021 0.000 2.077 122 D HA -0.106 4.540 4.640 0.010 0.000 0.193 122 D C 0.587 176.897 176.300 0.017 0.000 0.989 122 D CA 0.853 54.864 54.000 0.018 0.000 0.831 122 D CB 0.011 40.824 40.800 0.021 0.000 0.979 122 D HN 0.099 nan 8.370 nan 0.000 0.449 123 M N 0.748 120.360 119.600 0.020 0.000 3.145 123 M HA 0.168 4.654 4.480 0.010 0.000 0.254 123 M C 1.050 177.348 176.300 -0.003 0.000 1.264 123 M CA -0.489 54.819 55.300 0.014 0.000 1.293 123 M CB 0.481 33.093 32.600 0.019 0.000 1.170 123 M HN 0.292 nan 8.290 nan 0.000 0.572 124 C N -0.860 118.432 119.300 -0.013 0.000 2.403 124 C HA -0.151 4.315 4.460 0.010 0.000 0.279 124 C C 1.882 176.828 174.990 -0.072 0.000 1.269 124 C CA 0.853 59.848 59.018 -0.039 0.000 1.774 124 C CB -1.026 26.696 27.740 -0.029 0.000 1.993 124 C HN 0.709 nan 8.230 nan 0.000 0.496 125 E N 0.847 121.016 120.200 -0.051 0.000 2.204 125 E HA -0.111 4.245 4.350 0.010 0.000 0.195 125 E C 2.050 178.594 176.600 -0.094 0.000 0.990 125 E CA 1.107 57.472 56.400 -0.057 0.000 0.821 125 E CB -0.161 29.527 29.700 -0.021 0.000 0.750 125 E HN 0.751 nan 8.360 nan 0.000 0.477 126 I N 0.640 121.151 120.570 -0.098 0.000 2.113 126 I HA -0.305 3.872 4.170 0.010 0.000 0.238 126 I C 2.782 178.680 176.117 -0.365 0.000 1.070 126 I CA 1.192 62.416 61.300 -0.126 0.000 1.332 126 I CB -0.276 37.720 38.000 -0.007 0.000 1.044 126 I HN 0.042 nan 8.210 nan 0.000 0.402 127 R N 1.072 121.206 120.500 -0.610 0.000 2.094 127 R HA -0.255 4.091 4.340 0.010 0.000 0.239 127 R C 2.288 178.263 176.300 -0.543 0.000 1.137 127 R CA 1.999 57.459 56.100 -1.066 0.000 0.943 127 R CB -0.363 29.482 30.300 -0.759 0.000 0.850 127 R HN 0.398 nan 8.270 nan 0.000 0.433 128 Q N -0.069 119.548 119.800 -0.304 0.000 2.112 128 Q HA -0.283 4.064 4.340 0.010 0.000 0.206 128 Q C 2.299 178.204 176.000 -0.159 0.000 0.987 128 Q CA 2.150 57.842 55.803 -0.185 0.000 0.858 128 Q CB -0.134 28.533 28.738 -0.119 0.000 0.905 128 Q HN 0.419 nan 8.270 nan 0.000 0.420 129 Q N 0.255 119.963 119.800 -0.154 0.000 2.061 129 Q HA -0.187 4.159 4.340 0.010 0.000 0.204 129 Q C 1.997 177.938 176.000 -0.097 0.000 0.984 129 Q CA 1.529 57.274 55.803 -0.096 0.000 0.846 129 Q CB -0.037 28.660 28.738 -0.069 0.000 0.902 129 Q HN 0.084 nan 8.270 nan 0.000 0.421 130 R N -0.050 120.354 120.500 -0.159 0.000 2.066 130 R HA -0.090 4.256 4.340 0.010 0.000 0.232 130 R C 2.103 178.354 176.300 -0.081 0.000 1.131 130 R CA 1.724 57.767 56.100 -0.096 0.000 0.955 130 R CB -0.232 30.015 30.300 -0.088 0.000 0.851 130 R HN 0.365 nan 8.270 nan 0.000 0.432 131 Q N -0.776 118.944 119.800 -0.135 0.000 2.062 131 Q HA -0.199 4.147 4.340 0.010 0.000 0.209 131 Q C 2.184 178.135 176.000 -0.081 0.000 0.996 131 Q CA 2.268 58.009 55.803 -0.104 0.000 0.859 131 Q CB -0.231 28.436 28.738 -0.118 0.000 0.920 131 Q HN 0.278 nan 8.270 nan 0.000 0.415 132 S N 0.286 115.943 115.700 -0.072 0.000 2.370 132 S HA -0.189 4.287 4.470 0.010 0.000 0.226 132 S C 1.982 176.560 174.600 -0.036 0.000 1.033 132 S CA 1.046 59.217 58.200 -0.048 0.000 1.011 132 S CB -0.305 62.872 63.200 -0.039 0.000 0.852 132 S HN 0.516 nan 8.310 nan 0.000 0.457 133 A N 0.901 123.703 122.820 -0.029 0.000 1.877 133 A HA -0.049 4.277 4.320 0.010 0.000 0.216 133 A C 2.325 179.897 177.584 -0.019 0.000 1.186 133 A CA 1.569 53.602 52.037 -0.006 0.000 0.620 133 A CB -0.920 18.088 19.000 0.014 0.000 0.822 133 A HN 0.349 nan 8.150 nan 0.000 0.443 134 V N 0.031 119.914 119.914 -0.052 0.000 2.515 134 V HA -0.223 3.904 4.120 0.010 0.000 0.250 134 V C 2.537 178.515 176.094 -0.192 0.000 1.058 134 V CA 1.765 63.966 62.300 -0.164 0.000 1.064 134 V CB -0.692 31.004 31.823 -0.212 0.000 0.675 134 V HN 0.543 nan 8.190 nan 0.000 0.461 135 L N -0.393 120.762 121.223 -0.113 0.000 2.046 135 L HA -0.170 4.176 4.340 0.010 0.000 0.208 135 L C 2.379 179.250 176.870 0.001 0.000 1.077 135 L CA 1.545 56.351 54.840 -0.056 0.000 0.747 135 L CB -0.640 41.388 42.059 -0.051 0.000 0.896 135 L HN 0.334 nan 8.230 nan 0.000 0.432 136 D N -0.706 119.687 120.400 -0.011 0.000 2.084 136 D HA -0.228 4.418 4.640 0.010 0.000 0.194 136 D C 2.192 178.494 176.300 0.003 0.000 0.990 136 D CA 1.497 55.497 54.000 0.001 0.000 0.826 136 D CB -0.690 40.112 40.800 0.004 0.000 0.971 136 D HN 0.374 nan 8.370 nan 0.000 0.453 137 C N 0.771 120.074 119.300 0.004 0.000 2.398 137 C HA -0.227 4.239 4.460 0.010 0.000 0.279 137 C C 2.638 177.631 174.990 0.006 0.000 1.250 137 C CA 1.496 60.525 59.018 0.019 0.000 1.786 137 C CB -1.264 26.507 27.740 0.051 0.000 2.018 137 C HN 0.413 nan 8.230 nan 0.000 0.494 138 H N 0.247 119.243 119.070 -0.124 0.000 2.403 138 H HA 0.010 4.572 4.556 0.010 0.000 0.298 138 H C 2.205 177.498 175.328 -0.059 0.000 1.059 138 H CA 2.156 58.130 56.048 -0.123 0.000 1.363 138 H CB -0.247 29.409 29.762 -0.177 0.000 1.410 138 H HN 0.379 nan 8.280 nan 0.000 0.528 139 K N 0.044 120.375 120.400 -0.117 0.000 2.032 139 K HA -0.055 4.271 4.320 0.010 0.000 0.209 139 K C 2.421 178.940 176.600 -0.135 0.000 1.048 139 K CA 1.524 57.730 56.287 -0.135 0.000 0.927 139 K CB -0.916 31.560 32.500 -0.041 0.000 0.712 139 K HN 0.419 nan 8.250 nan 0.000 0.441 140 G N 0.842 109.594 108.800 -0.080 0.000 2.491 140 G HA2 -0.262 3.704 3.960 0.010 0.000 0.218 140 G HA3 -0.262 3.704 3.960 0.010 0.000 0.218 140 G C 1.557 176.414 174.900 -0.072 0.000 1.180 140 G CA 1.325 46.392 45.100 -0.055 0.000 0.774 140 G HN 0.330 nan 8.290 nan 0.000 0.562 141 I N 0.761 121.281 120.570 -0.084 0.000 2.361 141 I HA -0.145 4.031 4.170 0.010 0.000 0.251 141 I C 2.882 178.933 176.117 -0.110 0.000 1.133 141 I CA 1.351 62.611 61.300 -0.066 0.000 1.413 141 I CB -0.360 37.631 38.000 -0.015 0.000 1.073 141 I HN 0.130 nan 8.210 nan 0.000 0.424 142 T N 1.142 115.568 114.554 -0.214 0.000 2.812 142 T HA -0.070 4.286 4.350 0.010 0.000 0.264 142 T C 2.024 176.657 174.700 -0.112 0.000 1.042 142 T CA 0.709 62.687 62.100 -0.203 0.000 1.140 142 T CB -0.163 68.506 68.868 -0.332 0.000 0.870 142 T HN 0.228 nan 8.240 nan 0.000 0.445 143 L N 0.971 122.134 121.223 -0.100 0.000 1.971 143 L HA -0.220 4.126 4.340 0.010 0.000 0.215 143 L C 2.915 179.757 176.870 -0.047 0.000 1.072 143 L CA 2.104 56.906 54.840 -0.062 0.000 0.758 143 L CB -0.866 41.161 42.059 -0.053 0.000 0.889 143 L HN 0.293 nan 8.230 nan 0.000 0.433 144 A N -0.281 122.512 122.820 -0.046 0.000 1.917 144 A HA -0.235 4.092 4.320 0.010 0.000 0.219 144 A C 2.163 179.730 177.584 -0.027 0.000 1.182 144 A CA 1.708 53.724 52.037 -0.034 0.000 0.633 144 A CB -0.733 18.249 19.000 -0.030 0.000 0.819 144 A HN 0.507 nan 8.150 nan 0.000 0.448 145 L N -0.947 120.258 121.223 -0.030 0.000 2.017 145 L HA -0.214 4.133 4.340 0.010 0.000 0.208 145 L C 3.124 179.982 176.870 -0.020 0.000 1.073 145 L CA 1.114 55.942 54.840 -0.021 0.000 0.745 145 L CB -0.650 41.397 42.059 -0.020 0.000 0.894 145 L HN 0.445 nan 8.230 nan 0.000 0.432 146 A N 0.314 123.118 122.820 -0.028 0.000 1.940 146 A HA -0.224 4.102 4.320 0.010 0.000 0.219 146 A C 2.047 179.620 177.584 -0.018 0.000 1.176 146 A CA 2.001 54.025 52.037 -0.023 0.000 0.631 146 A CB -0.559 18.424 19.000 -0.028 0.000 0.814 146 A HN 0.466 nan 8.150 nan 0.000 0.446 147 N N 0.389 119.076 118.700 -0.021 0.000 2.142 147 N HA -0.057 4.689 4.740 0.010 0.000 0.186 147 N C 1.800 177.301 175.510 -0.014 0.000 1.023 147 N CA 1.504 54.543 53.050 -0.018 0.000 0.852 147 N CB -0.592 37.883 38.487 -0.021 0.000 0.998 147 N HN 0.465 nan 8.380 nan 0.000 0.424 148 A N 0.451 123.263 122.820 -0.013 0.000 2.067 148 A HA 0.007 4.333 4.320 0.010 0.000 0.219 148 A C 2.374 179.954 177.584 -0.008 0.000 1.158 148 A CA 0.803 52.834 52.037 -0.010 0.000 0.661 148 A CB -0.305 18.690 19.000 -0.008 0.000 0.801 148 A HN 0.105 nan 8.150 nan 0.000 0.452 149 V N -0.646 119.263 119.914 -0.008 0.000 2.446 149 V HA -0.103 4.023 4.120 0.010 0.000 0.244 149 V C 2.511 178.602 176.094 -0.006 0.000 1.039 149 V CA 1.752 64.048 62.300 -0.006 0.000 1.045 149 V CB -0.606 31.213 31.823 -0.006 0.000 0.681 149 V HN 0.609 nan 8.190 nan 0.000 0.459 150 R N 0.046 120.541 120.500 -0.008 0.000 2.120 150 R HA -0.083 4.263 4.340 0.010 0.000 0.234 150 R C 2.126 178.422 176.300 -0.006 0.000 1.123 150 R CA 1.072 57.168 56.100 -0.007 0.000 0.975 150 R CB 0.002 30.296 30.300 -0.009 0.000 0.866 150 R HN 0.300 nan 8.270 nan 0.000 0.446 151 R N -0.663 119.833 120.500 -0.007 0.000 2.310 151 R HA 0.075 4.421 4.340 0.010 0.000 0.202 151 R C 0.741 177.038 176.300 -0.005 0.000 0.933 151 R CA 0.755 56.852 56.100 -0.006 0.000 1.054 151 R CB 0.625 30.921 30.300 -0.007 0.000 0.985 151 R HN 0.505 nan 8.270 nan 0.000 0.489 152 G N 1.428 110.225 108.800 -0.004 0.000 2.153 152 G HA2 -0.335 3.631 3.960 0.010 0.000 0.252 152 G HA3 -0.335 3.631 3.960 0.010 0.000 0.252 152 G C 0.751 175.649 174.900 -0.003 0.000 0.994 152 G CA 0.565 45.663 45.100 -0.004 0.000 0.698 152 G HN 0.411 nan 8.290 nan 0.000 0.521 153 Q N -1.112 118.686 119.800 -0.004 0.000 2.302 153 Q HA 0.374 4.720 4.340 0.010 0.000 0.202 153 Q C 1.378 177.376 176.000 -0.003 0.000 0.936 153 Q CA 0.567 56.368 55.803 -0.004 0.000 0.886 153 Q CB 0.458 29.194 28.738 -0.004 0.000 0.986 153 Q HN 0.608 nan 8.270 nan 0.000 0.487 154 L N 0.714 121.934 121.223 -0.004 0.000 2.303 154 L HA 0.457 4.803 4.340 0.010 0.000 0.266 154 L C -2.314 174.555 176.870 -0.002 0.000 1.011 154 L CA -2.629 52.210 54.840 -0.003 0.000 0.818 154 L CB 1.263 43.321 42.059 -0.002 0.000 1.326 154 L HN -0.187 nan 8.230 nan 0.000 0.435 155 P HA -0.019 nan 4.420 nan 0.000 0.264 155 P C 0.552 177.851 177.300 -0.001 0.000 1.183 155 P CA 0.184 63.283 63.100 -0.001 0.000 0.763 155 P CB 0.638 32.338 31.700 -0.000 0.000 0.807 156 G N 2.065 110.865 108.800 -0.001 0.000 2.432 156 G HA2 -0.229 3.737 3.960 0.010 0.000 0.219 156 G HA3 -0.229 3.737 3.960 0.010 0.000 0.219 156 G C 1.058 175.958 174.900 0.000 0.000 1.135 156 G CA 0.519 45.618 45.100 -0.001 0.000 0.767 156 G HN 0.454 nan 8.290 nan 0.000 0.550 157 E N -0.574 119.626 120.200 0.001 0.000 2.394 157 E HA 0.277 4.634 4.350 0.010 0.000 0.191 157 E C 0.454 177.057 176.600 0.005 0.000 1.044 157 E CA -0.620 55.782 56.400 0.003 0.000 0.939 157 E CB -0.273 29.429 29.700 0.003 0.000 1.089 157 E HN 0.276 nan 8.360 nan 0.000 0.456 158 L N 1.048 122.274 121.223 0.004 0.000 2.485 158 L HA 0.101 4.447 4.340 0.010 0.000 0.275 158 L C 0.023 176.899 176.870 0.009 0.000 1.207 158 L CA 0.360 55.204 54.840 0.007 0.000 0.855 158 L CB 0.705 42.768 42.059 0.005 0.000 1.114 158 L HN -0.075 nan 8.230 nan 0.000 0.485 159 D N 3.645 124.054 120.400 0.015 0.000 2.393 159 D HA 0.223 4.869 4.640 0.010 0.000 0.232 159 D C 0.701 177.015 176.300 0.024 0.000 1.192 159 D CA 0.488 54.501 54.000 0.020 0.000 0.882 159 D CB 1.646 42.462 40.800 0.026 0.000 1.038 159 D HN 0.736 nan 8.370 nan 0.000 0.499 160 A N 4.556 127.385 122.820 0.015 0.000 1.902 160 A HA -0.158 4.168 4.320 0.010 0.000 0.217 160 A C 1.853 179.446 177.584 0.016 0.000 1.181 160 A CA 1.118 53.158 52.037 0.005 0.000 0.623 160 A CB -0.130 18.862 19.000 -0.014 0.000 0.818 160 A HN 0.645 nan 8.150 nan 0.000 0.443 161 E N -0.512 119.715 120.200 0.044 0.000 2.112 161 E HA -0.109 4.247 4.350 0.010 0.000 0.190 161 E C 2.311 179.018 176.600 0.178 0.000 0.979 161 E CA 0.574 57.047 56.400 0.122 0.000 0.814 161 E CB -0.202 29.595 29.700 0.161 0.000 0.762 161 E HN 0.532 nan 8.360 nan 0.000 0.460 162 R N 0.793 121.356 120.500 0.105 0.000 2.081 162 R HA -0.076 4.270 4.340 0.010 0.000 0.235 162 R C 2.377 178.736 176.300 0.098 0.000 1.131 162 R CA 1.168 57.322 56.100 0.092 0.000 0.960 162 R CB -0.370 29.966 30.300 0.059 0.000 0.856 162 R HN 0.075 nan 8.270 nan 0.000 0.436 163 A N 1.241 124.107 122.820 0.077 0.000 2.019 163 A HA -0.078 4.248 4.320 0.010 0.000 0.219 163 A C 2.328 179.970 177.584 0.097 0.000 1.164 163 A CA 1.599 53.678 52.037 0.070 0.000 0.644 163 A CB -0.405 18.620 19.000 0.041 0.000 0.805 163 A HN 0.404 nan 8.150 nan 0.000 0.449 164 A N -0.516 122.373 122.820 0.114 0.000 1.872 164 A HA 0.059 4.385 4.320 0.010 0.000 0.214 164 A C 2.212 179.952 177.584 0.261 0.000 1.187 164 A CA 1.619 53.742 52.037 0.145 0.000 0.614 164 A CB -0.914 18.108 19.000 0.036 0.000 0.826 164 A HN 0.354 nan 8.150 nan 0.000 0.442 165 V N 0.167 120.243 119.914 0.271 0.000 2.261 165 V HA -0.271 3.855 4.120 0.010 0.000 0.246 165 V C 3.088 179.329 176.094 0.244 0.000 1.047 165 V CA 2.001 64.438 62.300 0.228 0.000 1.015 165 V CB -1.465 30.423 31.823 0.109 0.000 0.642 165 V HN 0.615 nan 8.190 nan 0.000 0.446 166 A N -0.250 122.677 122.820 0.178 0.000 1.903 166 A HA -0.368 3.958 4.320 0.010 0.000 0.219 166 A C 2.224 179.926 177.584 0.196 0.000 1.191 166 A CA 2.976 55.107 52.037 0.157 0.000 0.638 166 A CB -0.593 18.468 19.000 0.102 0.000 0.823 166 A HN 0.553 nan 8.150 nan 0.000 0.451 167 M N -1.856 117.864 119.600 0.200 0.000 2.123 167 M HA 0.034 4.520 4.480 0.010 0.000 0.263 167 M C 1.894 178.351 176.300 0.261 0.000 1.069 167 M CA 2.044 57.471 55.300 0.211 0.000 1.133 167 M CB -0.488 32.208 32.600 0.160 0.000 1.356 167 M HN 0.425 nan 8.290 nan 0.000 0.415 168 F N 0.850 120.881 119.950 0.134 0.000 2.095 168 F HA -0.090 4.443 4.527 0.010 0.000 0.298 168 F C 2.060 177.935 175.800 0.125 0.000 1.104 168 F CA 1.894 59.964 58.000 0.116 0.000 1.232 168 F CB -0.814 38.255 39.000 0.115 0.000 0.987 168 F HN 0.220 nan 8.300 nan 0.000 0.475 169 A N -0.280 122.686 122.820 0.243 0.000 1.883 169 A HA -0.282 4.044 4.320 0.010 0.000 0.217 169 A C 2.159 179.776 177.584 0.056 0.000 1.186 169 A CA 1.880 53.999 52.037 0.135 0.000 0.624 169 A CB -1.780 17.352 19.000 0.219 0.000 0.822 169 A HN 0.708 nan 8.150 nan 0.000 0.444 170 Y N 0.305 120.617 120.300 0.020 0.000 2.220 170 Y HA -0.104 4.453 4.550 0.011 0.000 0.291 170 Y C 2.218 178.125 175.900 0.011 0.000 1.129 170 Y CA 1.786 59.904 58.100 0.031 0.000 1.161 170 Y CB -0.267 38.238 38.460 0.076 0.000 0.997 170 Y HN 0.049 nan 8.280 nan 0.000 0.522 171 V N 0.804 120.702 119.914 -0.027 0.000 2.295 171 V HA -0.289 3.837 4.120 0.010 0.000 0.246 171 V C 2.069 178.024 176.094 -0.232 0.000 1.049 171 V CA 2.325 64.558 62.300 -0.111 0.000 1.024 171 V CB -0.829 30.957 31.823 -0.062 0.000 0.648 171 V HN 0.480 nan 8.190 nan 0.000 0.447 172 D N 0.380 120.548 120.400 -0.386 0.000 2.097 172 D HA -0.116 4.530 4.640 0.010 0.000 0.195 172 D C 2.190 178.345 176.300 -0.242 0.000 0.989 172 D CA 1.605 55.377 54.000 -0.380 0.000 0.827 172 D CB -0.488 39.876 40.800 -0.727 0.000 0.966 172 D HN 0.325 nan 8.370 nan 0.000 0.456 173 G N 0.243 108.918 108.800 -0.208 0.000 2.440 173 G HA2 -0.248 3.718 3.960 0.010 0.000 0.218 173 G HA3 -0.248 3.718 3.960 0.010 0.000 0.218 173 G C 1.535 176.295 174.900 -0.233 0.000 1.154 173 G CA 0.969 45.969 45.100 -0.167 0.000 0.767 173 G HN 0.353 nan 8.290 nan 0.000 0.552 174 L N 0.827 121.841 121.223 -0.349 0.000 2.056 174 L HA 0.104 4.450 4.340 0.010 0.000 0.207 174 L C 2.706 179.407 176.870 -0.282 0.000 1.078 174 L CA 1.208 55.796 54.840 -0.420 0.000 0.749 174 L CB -0.418 41.243 42.059 -0.663 0.000 0.901 174 L HN 0.270 nan 8.230 nan 0.000 0.433 175 I N -0.763 119.688 120.570 -0.198 0.000 2.163 175 I HA -0.352 3.825 4.170 0.010 0.000 0.243 175 I C 2.715 178.726 176.117 -0.177 0.000 1.085 175 I CA 1.575 62.802 61.300 -0.122 0.000 1.347 175 I CB -0.349 37.576 38.000 -0.125 0.000 1.044 175 I HN 0.293 nan 8.210 nan 0.000 0.408 176 R N 0.558 120.852 120.500 -0.343 0.000 2.081 176 R HA -0.173 4.173 4.340 0.010 0.000 0.235 176 R C 2.581 178.833 176.300 -0.080 0.000 1.131 176 R CA 1.170 57.085 56.100 -0.309 0.000 0.960 176 R CB -0.153 29.989 30.300 -0.264 0.000 0.856 176 R HN 0.082 nan 8.270 nan 0.000 0.436 177 R N -0.007 120.433 120.500 -0.100 0.000 2.094 177 R HA -0.215 4.131 4.340 0.010 0.000 0.239 177 R C 1.806 178.064 176.300 -0.069 0.000 1.137 177 R CA 2.066 58.112 56.100 -0.089 0.000 0.943 177 R CB -1.171 29.042 30.300 -0.146 0.000 0.850 177 R HN 0.455 nan 8.270 nan 0.000 0.433 178 W N 0.946 122.101 121.300 -0.242 0.000 2.363 178 W HA -0.109 4.558 4.660 0.011 0.000 0.296 178 W C 1.822 178.267 176.519 -0.124 0.000 1.212 178 W CA 1.199 58.413 57.345 -0.219 0.000 1.260 178 W CB -0.327 28.964 29.460 -0.282 0.000 1.131 178 W HN 0.068 nan 8.180 nan 0.000 0.530 179 L N 0.217 121.395 121.223 -0.075 0.000 2.201 179 L HA -0.156 4.190 4.340 0.010 0.000 0.212 179 L C 2.305 179.082 176.870 -0.155 0.000 1.105 179 L CA 0.927 55.662 54.840 -0.174 0.000 0.775 179 L CB -0.719 41.339 42.059 -0.002 0.000 0.913 179 L HN 0.156 nan 8.230 nan 0.000 0.440 180 L N -0.940 120.225 121.223 -0.097 0.000 2.221 180 L HA 0.113 4.459 4.340 0.010 0.000 0.202 180 L C 0.672 177.434 176.870 -0.181 0.000 1.074 180 L CA 1.350 56.116 54.840 -0.124 0.000 0.795 180 L CB 0.393 42.393 42.059 -0.099 0.000 0.960 180 L HN 0.007 nan 8.230 nan 0.000 0.458 181 L N 0.746 121.851 121.223 -0.197 0.000 2.488 181 L HA 0.322 4.668 4.340 0.010 0.000 0.250 181 L C -1.845 174.873 176.870 -0.254 0.000 1.280 181 L CA -1.244 53.483 54.840 -0.188 0.000 0.929 181 L CB 1.083 43.070 42.059 -0.120 0.000 1.200 181 L HN -0.034 nan 8.230 nan 0.000 0.495 182 P HA -0.123 nan 4.420 nan 0.000 0.216 182 P C 0.535 177.720 177.300 -0.192 0.000 1.153 182 P CA 1.167 63.902 63.100 -0.609 0.000 0.848 182 P CB 0.278 31.589 31.700 -0.649 0.000 0.787 183 D N -1.368 118.956 120.400 -0.127 0.000 2.319 183 D HA 0.007 4.653 4.640 0.010 0.000 0.230 183 D C 1.396 177.692 176.300 -0.006 0.000 1.094 183 D CA 0.618 54.597 54.000 -0.035 0.000 0.856 183 D CB -0.080 40.695 40.800 -0.041 0.000 0.915 183 D HN 0.294 nan 8.370 nan 0.000 0.517 184 S N -0.992 114.697 115.700 -0.019 0.000 2.502 184 S HA 0.101 4.577 4.470 0.010 0.000 0.215 184 S C 0.689 175.319 174.600 0.049 0.000 1.009 184 S CA -0.269 57.937 58.200 0.010 0.000 0.908 184 S CB 0.637 63.826 63.200 -0.018 0.000 0.801 184 S HN -0.074 nan 8.310 nan 0.000 0.505 185 V N 3.176 123.121 119.914 0.052 0.000 2.380 185 V HA 0.365 4.491 4.120 0.010 0.000 0.286 185 V C -0.766 175.419 176.094 0.152 0.000 1.015 185 V CA -0.730 61.595 62.300 0.042 0.000 0.834 185 V CB 1.259 32.984 31.823 -0.164 0.000 1.009 185 V HN 0.256 nan 8.190 nan 0.000 0.428 186 D N 4.002 124.539 120.400 0.228 0.000 2.662 186 D HA 0.019 4.665 4.640 0.010 0.000 0.228 186 D C 1.169 177.582 176.300 0.189 0.000 1.093 186 D CA -0.137 53.993 54.000 0.217 0.000 1.075 186 D CB 0.499 41.422 40.800 0.206 0.000 1.122 186 D HN 0.394 nan 8.370 nan 0.000 0.475 187 L N 2.880 124.053 121.223 -0.083 0.000 2.013 187 L HA -0.178 4.168 4.340 0.010 0.000 0.212 187 L C 1.826 178.578 176.870 -0.197 0.000 1.073 187 L CA 1.645 56.212 54.840 -0.454 0.000 0.753 187 L CB -0.777 40.660 42.059 -1.037 0.000 0.890 187 L HN 0.434 nan 8.230 nan 0.000 0.432 188 L N -0.609 120.541 121.223 -0.122 0.000 2.049 188 L HA 0.152 4.498 4.340 0.010 0.000 0.203 188 L C 2.359 179.253 176.870 0.041 0.000 1.074 188 L CA 2.056 56.872 54.840 -0.041 0.000 0.749 188 L CB -1.674 40.373 42.059 -0.021 0.000 0.907 188 L HN 0.247 nan 8.230 nan 0.000 0.439 189 G N -1.115 107.726 108.800 0.069 0.000 2.450 189 G HA2 -0.219 3.747 3.960 0.010 0.000 0.220 189 G HA3 -0.219 3.747 3.960 0.010 0.000 0.220 189 G C 0.945 175.888 174.900 0.070 0.000 1.130 189 G CA 0.955 46.097 45.100 0.070 0.000 0.760 189 G HN 0.493 nan 8.290 nan 0.000 0.557 190 D N -0.058 120.417 120.400 0.125 0.000 2.538 190 D HA 0.152 4.798 4.640 0.010 0.000 0.231 190 D C 2.473 178.828 176.300 0.091 0.000 1.229 190 D CA -0.043 53.986 54.000 0.048 0.000 0.828 190 D CB 0.883 41.669 40.800 -0.023 0.000 1.035 190 D HN 0.198 nan 8.370 nan 0.000 0.495 191 V N 0.184 120.194 119.914 0.160 0.000 2.277 191 V HA -0.339 3.787 4.120 0.010 0.000 0.253 191 V C 2.162 178.359 176.094 0.172 0.000 1.067 191 V CA 1.632 64.048 62.300 0.193 0.000 1.047 191 V CB -0.769 31.149 31.823 0.158 0.000 0.649 191 V HN 0.213 nan 8.190 nan 0.000 0.447 192 E N 1.147 121.396 120.200 0.081 0.000 2.058 192 E HA -0.270 4.086 4.350 0.010 0.000 0.194 192 E C 2.198 178.801 176.600 0.006 0.000 0.997 192 E CA 1.700 58.131 56.400 0.053 0.000 0.801 192 E CB -0.400 29.310 29.700 0.016 0.000 0.746 192 E HN 0.663 nan 8.360 nan 0.000 0.450 193 K N 0.533 120.864 120.400 -0.114 0.000 2.032 193 K HA -0.167 4.159 4.320 0.010 0.000 0.209 193 K C 1.975 178.445 176.600 -0.217 0.000 1.048 193 K CA 1.872 58.006 56.287 -0.254 0.000 0.927 193 K CB -0.313 31.900 32.500 -0.479 0.000 0.712 193 K HN 0.208 nan 8.250 nan 0.000 0.441 194 W N 0.270 121.584 121.300 0.023 0.000 2.355 194 W HA -0.165 4.502 4.660 0.012 0.000 0.309 194 W C 2.088 178.745 176.519 0.229 0.000 1.206 194 W CA 0.274 57.657 57.345 0.063 0.000 1.284 194 W CB -0.637 28.698 29.460 -0.207 0.000 1.145 194 W HN -0.175 nan 8.180 nan 0.000 0.502 195 V N 0.550 120.725 119.914 0.434 0.000 2.343 195 V HA -0.288 3.838 4.120 0.010 0.000 0.247 195 V C 1.787 178.006 176.094 0.209 0.000 1.051 195 V CA 2.149 64.681 62.300 0.386 0.000 1.036 195 V CB -0.745 31.252 31.823 0.291 0.000 0.654 195 V HN 0.112 nan 8.190 nan 0.000 0.451 196 D N -0.497 119.972 120.400 0.116 0.000 2.183 196 D HA -0.104 4.542 4.640 0.010 0.000 0.203 196 D C 2.267 178.564 176.300 -0.004 0.000 0.969 196 D CA 1.494 55.516 54.000 0.036 0.000 0.842 196 D CB -0.270 40.530 40.800 0.000 0.000 0.957 196 D HN 0.366 nan 8.370 nan 0.000 0.484 197 T N 0.063 114.614 114.554 -0.005 0.000 2.699 197 T HA -0.137 4.219 4.350 0.010 0.000 0.268 197 T C 1.875 176.460 174.700 -0.191 0.000 1.036 197 T CA 1.591 63.647 62.100 -0.073 0.000 1.147 197 T CB -0.448 68.416 68.868 -0.006 0.000 0.862 197 T HN 0.272 nan 8.240 nan 0.000 0.446 198 G N 0.727 109.405 108.800 -0.204 0.000 2.395 198 G HA2 -0.005 3.961 3.960 0.010 0.000 0.214 198 G HA3 -0.005 3.961 3.960 0.010 0.000 0.214 198 G C 1.483 176.315 174.900 -0.113 0.000 1.177 198 G CA 0.122 45.020 45.100 -0.336 0.000 0.794 198 G HN 0.437 nan 8.290 nan 0.000 0.532 199 L N 0.680 121.890 121.223 -0.021 0.000 2.131 199 L HA -0.044 4.302 4.340 0.010 0.000 0.210 199 L C 2.313 179.167 176.870 -0.027 0.000 1.092 199 L CA 0.879 55.716 54.840 -0.006 0.000 0.759 199 L CB -0.281 41.788 42.059 0.017 0.000 0.903 199 L HN 0.064 nan 8.230 nan 0.000 0.435 200 D N -0.353 120.021 120.400 -0.044 0.000 2.178 200 D HA -0.229 4.417 4.640 0.010 0.000 0.201 200 D C 2.152 178.419 176.300 -0.055 0.000 0.980 200 D CA 1.158 55.130 54.000 -0.048 0.000 0.842 200 D CB -0.042 40.724 40.800 -0.057 0.000 0.948 200 D HN 0.294 nan 8.370 nan 0.000 0.472 201 M N -0.120 119.429 119.600 -0.084 0.000 2.132 201 M HA -0.109 4.377 4.480 0.010 0.000 0.263 201 M C 1.749 178.027 176.300 -0.037 0.000 1.065 201 M CA 1.194 56.450 55.300 -0.074 0.000 1.122 201 M CB 0.106 32.633 32.600 -0.121 0.000 1.365 201 M HN -0.023 nan 8.290 nan 0.000 0.411 202 L N -0.269 120.937 121.223 -0.028 0.000 2.156 202 L HA -0.130 4.216 4.340 0.010 0.000 0.208 202 L C 2.582 179.448 176.870 -0.006 0.000 1.095 202 L CA 1.229 56.065 54.840 -0.007 0.000 0.770 202 L CB -0.789 41.272 42.059 0.003 0.000 0.914 202 L HN 0.440 nan 8.230 nan 0.000 0.439 203 R N 0.346 120.839 120.500 -0.011 0.000 2.290 203 R HA 0.101 4.447 4.340 0.010 0.000 0.197 203 R C 1.436 177.730 176.300 -0.009 0.000 0.913 203 R CA 0.342 56.438 56.100 -0.008 0.000 1.040 203 R CB 0.129 30.425 30.300 -0.007 0.000 0.992 203 R HN 0.334 nan 8.270 nan 0.000 0.500 204 L N 0.429 121.644 121.223 -0.013 0.000 2.731 204 L HA 0.282 4.628 4.340 0.010 0.000 0.240 204 L C 0.644 177.508 176.870 -0.010 0.000 1.120 204 L CA -0.309 54.524 54.840 -0.013 0.000 0.913 204 L CB 0.938 42.986 42.059 -0.018 0.000 1.213 204 L HN 0.023 nan 8.230 nan 0.000 0.515 205 S N 0.933 116.628 115.700 -0.009 0.000 2.439 205 S HA 0.268 4.744 4.470 0.010 0.000 0.282 205 S C -1.563 173.037 174.600 0.001 0.000 1.170 205 S CA -1.314 56.884 58.200 -0.004 0.000 1.054 205 S CB 1.118 64.316 63.200 -0.003 0.000 0.956 205 S HN -0.093 nan 8.310 nan 0.000 0.490 206 P HA -0.002 nan 4.420 nan 0.000 0.217 206 P C 1.358 178.662 177.300 0.007 0.000 1.150 206 P CA 1.121 64.224 63.100 0.004 0.000 0.832 206 P CB 0.034 31.736 31.700 0.003 0.000 0.787 207 A N -0.325 122.500 122.820 0.009 0.000 1.940 207 A HA -0.155 4.171 4.320 0.010 0.000 0.219 207 A C 2.112 179.705 177.584 0.015 0.000 1.176 207 A CA 1.341 53.386 52.037 0.013 0.000 0.631 207 A CB -1.663 17.346 19.000 0.015 0.000 0.814 207 A HN 0.143 nan 8.150 nan 0.000 0.446 208 L N -0.994 120.238 121.223 0.015 0.000 2.551 208 L HA -0.017 4.329 4.340 0.010 0.000 0.228 208 L C 1.103 177.983 176.870 0.017 0.000 1.153 208 L CA 0.191 55.042 54.840 0.019 0.000 0.851 208 L CB -0.229 41.841 42.059 0.019 0.000 0.959 208 L HN 0.320 nan 8.230 nan 0.000 0.451 209 R N -0.233 120.274 120.500 0.012 0.000 2.596 209 R HA 0.367 4.713 4.340 0.010 0.000 0.267 209 R C -0.063 176.244 176.300 0.011 0.000 1.026 209 R CA -0.616 55.490 56.100 0.010 0.000 1.087 209 R CB 1.182 31.486 30.300 0.007 0.000 1.132 209 R HN -0.010 nan 8.270 nan 0.000 0.531 210 K N 0.000 120.406 120.400 0.010 0.000 2.780 210 K HA 0.000 4.326 4.320 0.010 0.000 0.191 210 K CA 0.000 56.293 56.287 0.009 0.000 0.838 210 K CB 0.000 32.506 32.500 0.009 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543