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 2pd3_1_D DATA FIRST_RESID 2 DATA SEQUENCE GFLKGKKGLI VGVANNKSIA YGIAQSCFNQ GATLAFTYLN ESLEKRVRPI DATA SEQUENCE AQELNSPYVY ELDVSKEEHF KSLYNSVKKD LGSLDFIVHS VAFAPKEALE DATA SEQUENCE GSLLETSKSA FNTAMEISVY SLIELTNTLK PLLNNGASVL TLSYLGSTKY DATA SEQUENCE MAHYNVMGLA KAALESAVRY LAVDLGKHHI RVNALSAGPI RTLASSGIAD DATA SEQUENCE FRMILKWNEI NAPLRKNVSL EEVGNAGMYL LSSLSSGVSG EVHFVDAGYH DATA SEQUENCE VMGMGAVEEK DNKATLLWDL HKEQ 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 174.767 174.900 -0.222 0.000 0.946 2 G CA 0.000 45.012 45.100 -0.146 0.000 0.502 3 F N -0.191 119.742 119.950 -0.029 0.000 2.731 3 F HA 0.384 4.910 4.527 -0.002 0.000 0.304 3 F C 1.569 177.349 175.800 -0.033 0.000 1.133 3 F CA 0.550 58.535 58.000 -0.026 0.000 1.380 3 F CB 0.264 39.251 39.000 -0.022 0.000 1.079 3 F HN 0.058 nan 8.300 nan 0.000 0.550 4 L N -0.554 120.717 121.223 0.081 0.000 3.439 4 L HA 0.161 4.500 4.340 -0.002 0.000 0.313 4 L C 0.348 177.254 176.870 0.060 0.000 1.292 4 L CA -0.169 54.715 54.840 0.074 0.000 1.020 4 L CB 0.307 42.394 42.059 0.048 0.000 1.424 4 L HN -0.206 nan 8.230 nan 0.000 0.612 5 K N 1.275 121.678 120.400 0.004 0.000 2.436 5 K HA 0.220 4.539 4.320 -0.002 0.000 0.282 5 K C 1.193 177.802 176.600 0.014 0.000 1.044 5 K CA 1.119 57.398 56.287 -0.012 0.000 1.028 5 K CB 0.349 32.814 32.500 -0.057 0.000 0.919 5 K HN 0.308 nan 8.250 nan 0.000 0.474 6 G N 3.260 112.077 108.800 0.030 0.000 2.148 6 G HA2 -0.208 3.750 3.960 -0.002 0.000 0.254 6 G HA3 -0.208 3.750 3.960 -0.002 0.000 0.254 6 G C -0.388 174.542 174.900 0.051 0.000 0.981 6 G CA -0.003 45.117 45.100 0.033 0.000 0.670 6 G HN 0.492 nan 8.290 nan 0.000 0.528 7 K N 0.849 121.306 120.400 0.095 0.000 2.211 7 K HA 0.428 4.747 4.320 -0.002 0.000 0.275 7 K C 0.333 177.007 176.600 0.124 0.000 1.024 7 K CA -0.321 56.055 56.287 0.148 0.000 0.887 7 K CB 1.361 34.015 32.500 0.256 0.000 1.084 7 K HN 0.401 nan 8.250 nan 0.000 0.463 8 K N 1.206 121.589 120.400 -0.028 0.000 2.213 8 K HA 0.533 4.852 4.320 -0.002 0.000 0.270 8 K C 0.277 176.518 176.600 -0.599 0.000 1.002 8 K CA -0.700 55.458 56.287 -0.217 0.000 0.868 8 K CB 1.656 34.043 32.500 -0.189 0.000 1.093 8 K HN 0.702 nan 8.250 nan 0.000 0.454 9 G N 1.808 110.010 108.800 -0.996 0.000 2.574 9 G HA2 0.545 4.504 3.960 -0.002 0.000 0.299 9 G HA3 0.545 4.504 3.960 -0.002 0.000 0.299 9 G C -1.888 172.549 174.900 -0.772 0.000 1.298 9 G CA -0.681 43.436 45.100 -1.639 0.000 0.952 9 G HN 0.382 nan 8.290 nan 0.000 0.477 10 L N 1.503 122.421 121.223 -0.509 0.000 2.296 10 L HA 0.615 4.954 4.340 -0.002 0.000 0.286 10 L C -0.774 175.991 176.870 -0.175 0.000 1.023 10 L CA -0.902 53.785 54.840 -0.254 0.000 0.812 10 L CB 1.275 43.267 42.059 -0.113 0.000 1.223 10 L HN 0.279 nan 8.230 nan 0.000 0.421 11 I N 6.859 127.282 120.570 -0.244 0.000 2.328 11 I HA 0.327 4.495 4.170 -0.002 0.000 0.287 11 I C -0.404 175.708 176.117 -0.008 0.000 1.012 11 I CA -0.492 60.716 61.300 -0.154 0.000 1.195 11 I CB 1.336 39.103 38.000 -0.388 0.000 1.350 11 I HN 0.229 nan 8.210 nan 0.000 0.464 12 V N 5.086 125.027 119.914 0.044 0.000 2.370 12 V HA 0.753 4.871 4.120 -0.002 0.000 0.283 12 V C 0.810 176.931 176.094 0.045 0.000 1.023 12 V CA -0.196 62.137 62.300 0.054 0.000 0.857 12 V CB 1.161 33.008 31.823 0.041 0.000 0.985 12 V HN 1.043 nan 8.190 nan 0.000 0.443 13 G N 3.749 112.591 108.800 0.070 0.000 2.145 13 G HA2 -0.141 3.817 3.960 -0.002 0.000 0.145 13 G HA3 -0.141 3.817 3.960 -0.002 0.000 0.145 13 G C -0.239 174.720 174.900 0.099 0.000 1.017 13 G CA -0.230 44.904 45.100 0.056 0.000 0.682 13 G HN 0.685 nan 8.290 nan 0.000 0.504 14 V N 0.682 120.689 119.914 0.154 0.000 2.488 14 V HA 0.614 4.732 4.120 -0.002 0.000 0.277 14 V C 1.242 177.383 176.094 0.078 0.000 1.046 14 V CA 0.888 63.282 62.300 0.156 0.000 0.986 14 V CB 1.205 33.170 31.823 0.236 0.000 0.989 14 V HN 0.860 nan 8.190 nan 0.000 0.475 15 A N 4.580 127.423 122.820 0.037 0.000 2.074 15 A HA 0.388 4.707 4.320 -0.002 0.000 0.200 15 A C 0.575 178.130 177.584 -0.049 0.000 1.335 15 A CA 0.607 52.644 52.037 -0.000 0.000 0.922 15 A CB 0.112 19.113 19.000 0.003 0.000 0.972 15 A HN 0.990 nan 8.150 nan 0.000 0.475 16 N N -1.794 116.862 118.700 -0.074 0.000 3.339 16 N HA 0.015 4.753 4.740 -0.002 0.000 0.275 16 N C -0.392 174.956 175.510 -0.270 0.000 1.514 16 N CA -0.130 52.827 53.050 -0.155 0.000 0.879 16 N CB -0.015 38.401 38.487 -0.118 0.000 1.557 16 N HN -0.041 nan 8.380 nan 0.000 0.524 17 N N 0.037 118.492 118.700 -0.408 0.000 2.609 17 N HA -0.108 4.631 4.740 -0.002 0.000 0.190 17 N C 0.150 175.494 175.510 -0.277 0.000 1.157 17 N CA 0.788 53.395 53.050 -0.738 0.000 0.918 17 N CB -0.107 38.044 38.487 -0.561 0.000 0.978 17 N HN 0.524 nan 8.380 nan 0.000 0.448 18 K N -0.275 120.069 120.400 -0.093 0.000 2.355 18 K HA 0.185 4.503 4.320 -0.002 0.000 0.198 18 K C 0.078 176.731 176.600 0.089 0.000 1.039 18 K CA -0.205 56.103 56.287 0.036 0.000 1.075 18 K CB 0.590 33.093 32.500 0.004 0.000 0.870 18 K HN -0.005 nan 8.250 nan 0.000 0.540 19 S N 1.870 117.624 115.700 0.090 0.000 2.563 19 S HA 0.032 4.501 4.470 -0.002 0.000 0.284 19 S C 1.557 176.260 174.600 0.171 0.000 1.331 19 S CA -0.275 57.995 58.200 0.117 0.000 1.047 19 S CB 0.531 63.802 63.200 0.119 0.000 0.859 19 S HN 0.068 nan 8.310 nan 0.000 0.514 20 I N 2.038 122.683 120.570 0.124 0.000 2.226 20 I HA -0.187 3.982 4.170 -0.002 0.000 0.245 20 I C 2.560 178.758 176.117 0.135 0.000 1.100 20 I CA 1.454 62.825 61.300 0.118 0.000 1.374 20 I CB -1.923 36.133 38.000 0.093 0.000 1.057 20 I HN 0.773 nan 8.210 nan 0.000 0.413 21 A N -0.033 122.875 122.820 0.147 0.000 1.978 21 A HA -0.283 4.036 4.320 -0.002 0.000 0.220 21 A C 2.354 180.072 177.584 0.225 0.000 1.170 21 A CA 1.626 53.761 52.037 0.164 0.000 0.636 21 A CB -1.021 18.076 19.000 0.163 0.000 0.810 21 A HN 0.544 nan 8.150 nan 0.000 0.448 22 Y N 0.208 120.589 120.300 0.134 0.000 2.206 22 Y HA 0.098 4.647 4.550 -0.002 0.000 0.292 22 Y C 2.414 178.394 175.900 0.134 0.000 1.123 22 Y CA 1.293 59.485 58.100 0.154 0.000 1.142 22 Y CB -0.641 37.876 38.460 0.096 0.000 1.006 22 Y HN 0.231 nan 8.280 nan 0.000 0.518 23 G N 1.058 109.865 108.800 0.012 0.000 2.440 23 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.218 23 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.218 23 G C 1.646 176.509 174.900 -0.062 0.000 1.154 23 G CA 1.513 46.571 45.100 -0.071 0.000 0.767 23 G HN 0.514 nan 8.290 nan 0.000 0.552 24 I N 1.290 121.866 120.570 0.010 0.000 2.226 24 I HA -0.154 4.014 4.170 -0.002 0.000 0.245 24 I C 3.309 179.437 176.117 0.019 0.000 1.100 24 I CA 0.916 62.230 61.300 0.023 0.000 1.374 24 I CB -0.280 37.752 38.000 0.053 0.000 1.057 24 I HN 0.249 nan 8.210 nan 0.000 0.413 25 A N 0.206 123.048 122.820 0.037 0.000 1.883 25 A HA -0.305 4.014 4.320 -0.002 0.000 0.217 25 A C 2.316 179.943 177.584 0.072 0.000 1.186 25 A CA 2.001 54.091 52.037 0.089 0.000 0.624 25 A CB -0.790 18.335 19.000 0.209 0.000 0.822 25 A HN 0.500 nan 8.150 nan 0.000 0.444 26 Q N -0.481 119.248 119.800 -0.118 0.000 2.030 26 Q HA -0.205 4.133 4.340 -0.002 0.000 0.204 26 Q C 2.365 178.407 176.000 0.069 0.000 0.986 26 Q CA 2.254 57.999 55.803 -0.097 0.000 0.843 26 Q CB -0.295 28.229 28.738 -0.358 0.000 0.904 26 Q HN 0.631 nan 8.270 nan 0.000 0.420 27 S N -1.000 114.710 115.700 0.016 0.000 2.382 27 S HA -0.160 4.309 4.470 -0.002 0.000 0.228 27 S C 1.976 176.602 174.600 0.042 0.000 1.027 27 S CA 1.384 59.603 58.200 0.033 0.000 0.991 27 S CB -0.471 62.739 63.200 0.017 0.000 0.823 27 S HN 0.645 nan 8.310 nan 0.000 0.469 28 C N 0.504 119.833 119.300 0.048 0.000 2.457 28 C HA 0.129 4.587 4.460 -0.002 0.000 0.278 28 C C 2.229 177.294 174.990 0.126 0.000 1.309 28 C CA 0.458 59.496 59.018 0.034 0.000 1.735 28 C CB -1.799 25.947 27.740 0.010 0.000 1.992 28 C HN 0.795 nan 8.230 nan 0.000 0.493 29 F N 2.464 122.445 119.950 0.053 0.000 2.134 29 F HA -0.141 4.384 4.527 -0.003 0.000 0.299 29 F C 2.029 177.862 175.800 0.054 0.000 1.097 29 F CA 1.861 59.906 58.000 0.076 0.000 1.264 29 F CB -0.611 38.438 39.000 0.082 0.000 1.001 29 F HN 0.303 nan 8.300 nan 0.000 0.479 30 N N -0.488 118.146 118.700 -0.110 0.000 2.520 30 N HA -0.128 4.611 4.740 -0.002 0.000 0.185 30 N C 0.716 176.140 175.510 -0.143 0.000 1.068 30 N CA 0.228 53.164 53.050 -0.190 0.000 0.911 30 N CB -0.027 38.448 38.487 -0.019 0.000 0.961 30 N HN 0.346 nan 8.380 nan 0.000 0.446 31 Q N -0.308 119.443 119.800 -0.082 0.000 2.204 31 Q HA 0.166 4.505 4.340 -0.002 0.000 0.209 31 Q C 0.858 176.827 176.000 -0.052 0.000 0.861 31 Q CA -0.129 55.654 55.803 -0.034 0.000 0.971 31 Q CB 0.774 29.530 28.738 0.030 0.000 1.095 31 Q HN 0.418 nan 8.270 nan 0.000 0.486 32 G N 0.426 109.153 108.800 -0.121 0.000 2.143 32 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.249 32 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.249 32 G C 0.331 175.236 174.900 0.008 0.000 0.981 32 G CA 0.165 45.211 45.100 -0.091 0.000 0.665 32 G HN 0.564 nan 8.290 nan 0.000 0.528 33 A N -0.012 122.858 122.820 0.083 0.000 2.340 33 A HA 0.724 5.042 4.320 -0.002 0.000 0.268 33 A C 0.639 178.356 177.584 0.221 0.000 1.100 33 A CA 0.811 52.974 52.037 0.211 0.000 0.803 33 A CB 0.553 19.789 19.000 0.393 0.000 1.043 33 A HN 0.732 nan 8.150 nan 0.000 0.488 34 T N 3.242 117.897 114.554 0.168 0.000 2.743 34 T HA 0.494 4.843 4.350 -0.002 0.000 0.293 34 T C 0.019 174.772 174.700 0.088 0.000 0.945 34 T CA 0.099 62.292 62.100 0.155 0.000 1.030 34 T CB -0.058 68.867 68.868 0.095 0.000 0.912 34 T HN 0.424 nan 8.240 nan 0.000 0.483 35 L N 2.162 123.474 121.223 0.149 0.000 2.358 35 L HA 0.895 5.234 4.340 -0.002 0.000 0.268 35 L C 0.210 177.086 176.870 0.010 0.000 1.032 35 L CA -1.162 53.664 54.840 -0.023 0.000 0.805 35 L CB 1.262 43.286 42.059 -0.058 0.000 1.253 35 L HN 0.658 nan 8.230 nan 0.000 0.452 36 A N 1.142 123.816 122.820 -0.243 0.000 2.488 36 A HA 0.823 5.142 4.320 -0.002 0.000 0.298 36 A C -1.415 175.996 177.584 -0.288 0.000 1.044 36 A CA -0.362 51.626 52.037 -0.081 0.000 0.693 36 A CB 1.076 20.033 19.000 -0.070 0.000 1.272 36 A HN 0.495 nan 8.150 nan 0.000 0.402 37 F N 0.316 120.216 119.950 -0.084 0.000 2.618 37 F HA 0.824 5.349 4.527 -0.003 0.000 0.332 37 F C 0.793 176.579 175.800 -0.023 0.000 1.061 37 F CA -0.275 57.711 58.000 -0.023 0.000 0.974 37 F CB 2.818 41.821 39.000 0.004 0.000 1.310 37 F HN 0.655 nan 8.300 nan 0.000 0.491 38 T N -1.362 113.354 114.554 0.271 0.000 2.900 38 T HA 0.678 5.027 4.350 -0.002 0.000 0.303 38 T C -1.594 173.237 174.700 0.218 0.000 1.142 38 T CA -0.827 61.382 62.100 0.181 0.000 1.007 38 T CB 1.775 70.689 68.868 0.077 0.000 1.156 38 T HN 0.592 nan 8.240 nan 0.000 0.490 39 Y N 1.127 121.450 120.300 0.037 0.000 2.545 39 Y HA 0.766 5.314 4.550 -0.002 0.000 0.348 39 Y C 0.617 176.524 175.900 0.012 0.000 1.002 39 Y CA -1.923 56.185 58.100 0.014 0.000 1.039 39 Y CB 0.961 39.416 38.460 -0.010 0.000 1.271 39 Y HN 0.605 nan 8.280 nan 0.000 0.467 40 L N 1.823 123.086 121.223 0.066 0.000 2.007 40 L HA 0.127 4.465 4.340 -0.002 0.000 0.205 40 L C -0.127 176.765 176.870 0.037 0.000 1.073 40 L CA 1.730 56.571 54.840 0.001 0.000 0.744 40 L CB -0.585 41.472 42.059 -0.003 0.000 0.898 40 L HN 0.987 nan 8.230 nan 0.000 0.435 41 N N -2.959 115.831 118.700 0.151 0.000 2.697 41 N HA 0.169 4.907 4.740 -0.002 0.000 0.272 41 N C 0.237 175.915 175.510 0.279 0.000 1.381 41 N CA -0.529 52.622 53.050 0.168 0.000 0.797 41 N CB 0.267 38.795 38.487 0.068 0.000 1.523 41 N HN 0.057 nan 8.380 nan 0.000 0.518 42 E N -0.588 119.725 120.200 0.188 0.000 2.209 42 E HA -0.187 4.161 4.350 -0.002 0.000 0.196 42 E C 0.791 177.386 176.600 -0.008 0.000 0.993 42 E CA 1.115 57.566 56.400 0.085 0.000 0.819 42 E CB -0.000 29.731 29.700 0.052 0.000 0.745 42 E HN 0.603 nan 8.360 nan 0.000 0.477 43 S N -0.062 115.645 115.700 0.011 0.000 2.474 43 S HA -0.030 4.439 4.470 -0.002 0.000 0.235 43 S C 1.689 176.267 174.600 -0.036 0.000 0.997 43 S CA 0.489 58.677 58.200 -0.020 0.000 0.949 43 S CB 0.125 63.318 63.200 -0.012 0.000 0.766 43 S HN 0.189 nan 8.310 nan 0.000 0.517 44 L N 0.331 121.546 121.223 -0.013 0.000 2.556 44 L HA 0.326 4.665 4.340 -0.002 0.000 0.226 44 L C 2.346 179.147 176.870 -0.115 0.000 1.089 44 L CA 0.365 55.191 54.840 -0.024 0.000 0.864 44 L CB -0.198 41.891 42.059 0.051 0.000 1.067 44 L HN 0.314 nan 8.230 nan 0.000 0.477 45 E N 0.762 120.809 120.200 -0.254 0.000 2.204 45 E HA -0.211 4.138 4.350 -0.002 0.000 0.194 45 E C 1.913 178.297 176.600 -0.360 0.000 0.989 45 E CA 0.717 56.751 56.400 -0.609 0.000 0.824 45 E CB 0.303 29.415 29.700 -0.980 0.000 0.756 45 E HN 0.161 nan 8.360 nan 0.000 0.477 46 K N 0.336 120.599 120.400 -0.229 0.000 2.362 46 K HA -0.074 4.244 4.320 -0.002 0.000 0.200 46 K C 1.665 178.165 176.600 -0.167 0.000 1.046 46 K CA 0.681 56.863 56.287 -0.175 0.000 0.952 46 K CB 0.127 32.553 32.500 -0.124 0.000 0.753 46 K HN 0.072 nan 8.250 nan 0.000 0.466 47 R N -1.058 119.340 120.500 -0.170 0.000 2.344 47 R HA 0.102 4.441 4.340 -0.002 0.000 0.209 47 R C 1.919 178.097 176.300 -0.203 0.000 0.886 47 R CA -0.025 55.974 56.100 -0.168 0.000 1.040 47 R CB 0.607 30.826 30.300 -0.135 0.000 1.114 47 R HN -0.114 nan 8.270 nan 0.000 0.547 48 V N 0.460 120.245 119.914 -0.215 0.000 2.500 48 V HA -0.060 4.058 4.120 -0.002 0.000 0.243 48 V C 2.246 178.144 176.094 -0.327 0.000 1.039 48 V CA 1.129 63.281 62.300 -0.247 0.000 1.053 48 V CB -0.303 31.427 31.823 -0.155 0.000 0.695 48 V HN 0.187 nan 8.190 nan 0.000 0.463 49 R N 0.676 120.997 120.500 -0.298 0.000 2.103 49 R HA -0.135 4.203 4.340 -0.002 0.000 0.234 49 R C 0.255 176.400 176.300 -0.259 0.000 1.132 49 R CA 2.380 58.316 56.100 -0.274 0.000 0.925 49 R CB -2.032 28.122 30.300 -0.243 0.000 0.842 49 R HN 0.456 nan 8.270 nan 0.000 0.430 50 P HA -0.151 nan 4.420 nan 0.000 0.216 50 P C 1.685 178.849 177.300 -0.226 0.000 1.150 50 P CA 1.425 64.407 63.100 -0.197 0.000 0.837 50 P CB -0.196 31.404 31.700 -0.167 0.000 0.786 51 I N -0.060 120.342 120.570 -0.281 0.000 2.226 51 I HA -0.218 3.951 4.170 -0.002 0.000 0.245 51 I C 2.604 178.476 176.117 -0.408 0.000 1.100 51 I CA 1.426 62.551 61.300 -0.293 0.000 1.374 51 I CB -0.675 37.130 38.000 -0.325 0.000 1.057 51 I HN -0.080 nan 8.210 nan 0.000 0.413 52 A N 0.017 122.474 122.820 -0.606 0.000 1.933 52 A HA -0.246 4.073 4.320 -0.002 0.000 0.218 52 A C 2.232 179.637 177.584 -0.298 0.000 1.175 52 A CA 1.450 53.079 52.037 -0.680 0.000 0.628 52 A CB -0.530 18.115 19.000 -0.592 0.000 0.814 52 A HN 0.463 nan 8.150 nan 0.000 0.444 53 Q N -0.867 118.787 119.800 -0.244 0.000 2.020 53 Q HA -0.218 4.120 4.340 -0.002 0.000 0.202 53 Q C 2.179 178.084 176.000 -0.159 0.000 0.982 53 Q CA 1.537 57.240 55.803 -0.167 0.000 0.838 53 Q CB -0.263 28.388 28.738 -0.145 0.000 0.899 53 Q HN 0.882 nan 8.270 nan 0.000 0.423 54 E N 0.901 120.997 120.200 -0.173 0.000 2.160 54 E HA -0.191 4.157 4.350 -0.002 0.000 0.195 54 E C 1.277 177.690 176.600 -0.313 0.000 0.991 54 E CA 0.767 57.067 56.400 -0.166 0.000 0.810 54 E CB 0.020 29.650 29.700 -0.117 0.000 0.742 54 E HN 0.325 nan 8.360 nan 0.000 0.466 55 L N 0.617 121.607 121.223 -0.390 0.000 2.653 55 L HA 0.186 4.524 4.340 -0.002 0.000 0.232 55 L C 0.637 177.198 176.870 -0.515 0.000 1.169 55 L CA 0.069 54.434 54.840 -0.791 0.000 0.951 55 L CB -0.566 41.269 42.059 -0.373 0.000 1.181 55 L HN 0.303 nan 8.230 nan 0.000 0.460 56 N N -0.593 117.981 118.700 -0.210 0.000 2.878 56 N HA -0.190 4.549 4.740 -0.002 0.000 0.247 56 N C 0.226 175.780 175.510 0.073 0.000 1.021 56 N CA 0.547 53.614 53.050 0.029 0.000 0.873 56 N CB -0.299 38.354 38.487 0.277 0.000 1.128 56 N HN 0.271 nan 8.380 nan 0.000 0.571 57 S N 0.291 116.024 115.700 0.054 0.000 2.437 57 S HA 0.490 4.958 4.470 -0.002 0.000 0.305 57 S C -1.859 172.691 174.600 -0.083 0.000 1.109 57 S CA -1.222 57.039 58.200 0.102 0.000 1.099 57 S CB 1.606 65.027 63.200 0.369 0.000 1.004 57 S HN 0.118 nan 8.310 nan 0.000 0.475 58 P HA 0.232 nan 4.420 nan 0.000 0.274 58 P C -1.056 175.941 177.300 -0.506 0.000 1.352 58 P CA -0.093 62.752 63.100 -0.425 0.000 0.947 58 P CB -0.058 31.325 31.700 -0.530 0.000 1.437 59 Y N 0.314 120.570 120.300 -0.074 0.000 2.717 59 Y HA 0.361 4.909 4.550 -0.002 0.000 0.329 59 Y C 0.264 175.827 175.900 -0.563 0.000 1.017 59 Y CA -1.040 56.894 58.100 -0.278 0.000 1.275 59 Y CB 1.033 39.400 38.460 -0.156 0.000 1.109 59 Y HN -0.321 nan 8.280 nan 0.000 0.511 60 V N 4.579 124.243 119.914 -0.416 0.000 2.349 60 V HA 0.372 4.490 4.120 -0.002 0.000 0.284 60 V C -0.863 175.162 176.094 -0.114 0.000 1.014 60 V CA -1.132 61.021 62.300 -0.245 0.000 0.826 60 V CB -0.021 31.759 31.823 -0.073 0.000 1.009 60 V HN 0.405 nan 8.190 nan 0.000 0.431 61 Y N 1.209 121.644 120.300 0.225 0.000 2.528 61 Y HA 0.583 5.131 4.550 -0.002 0.000 0.335 61 Y C 0.397 176.146 175.900 -0.252 0.000 1.093 61 Y CA -1.703 56.432 58.100 0.057 0.000 1.134 61 Y CB 1.058 39.508 38.460 -0.017 0.000 1.253 61 Y HN 0.576 nan 8.280 nan 0.000 0.478 62 E N 2.775 122.742 120.200 -0.388 0.000 2.283 62 E HA 0.470 4.818 4.350 -0.002 0.000 0.278 62 E C -1.572 174.714 176.600 -0.522 0.000 1.027 62 E CA -0.499 55.329 56.400 -0.954 0.000 0.843 62 E CB 0.842 30.035 29.700 -0.844 0.000 1.062 62 E HN 0.618 nan 8.360 nan 0.000 0.401 63 L N 5.135 126.136 121.223 -0.370 0.000 2.676 63 L HA 0.265 4.604 4.340 -0.002 0.000 0.262 63 L C -1.957 174.888 176.870 -0.042 0.000 0.965 63 L CA -0.498 54.260 54.840 -0.137 0.000 0.920 63 L CB 1.695 43.620 42.059 -0.224 0.000 1.260 63 L HN 0.624 nan 8.230 nan 0.000 0.422 64 D N 3.842 124.307 120.400 0.108 0.000 2.454 64 D HA 0.190 4.828 4.640 -0.002 0.000 0.225 64 D C 1.410 177.613 176.300 -0.160 0.000 1.081 64 D CA -0.312 53.629 54.000 -0.099 0.000 0.864 64 D CB 1.656 42.350 40.800 -0.176 0.000 1.040 64 D HN 0.438 nan 8.370 nan 0.000 0.517 65 V N 2.460 122.345 119.914 -0.049 0.000 2.636 65 V HA -0.245 3.874 4.120 -0.002 0.000 0.258 65 V C 1.681 177.940 176.094 0.276 0.000 1.092 65 V CA 2.279 64.696 62.300 0.196 0.000 1.110 65 V CB -1.204 30.791 31.823 0.286 0.000 0.685 65 V HN 0.526 nan 8.190 nan 0.000 0.481 66 S N -0.710 115.037 115.700 0.077 0.000 2.522 66 S HA 0.116 4.584 4.470 -0.002 0.000 0.227 66 S C 0.734 175.342 174.600 0.013 0.000 0.986 66 S CA 0.120 58.352 58.200 0.053 0.000 0.929 66 S CB -0.346 62.848 63.200 -0.011 0.000 0.769 66 S HN 0.653 nan 8.310 nan 0.000 0.529 67 K N 1.699 122.059 120.400 -0.068 0.000 2.449 67 K HA 0.432 4.750 4.320 -0.002 0.000 0.257 67 K C 0.216 176.858 176.600 0.071 0.000 0.989 67 K CA -0.176 56.028 56.287 -0.139 0.000 0.916 67 K CB 1.338 33.516 32.500 -0.538 0.000 1.136 67 K HN 0.132 nan 8.250 nan 0.000 0.439 68 E N 1.836 122.145 120.200 0.182 0.000 2.267 68 E HA -0.236 4.112 4.350 -0.002 0.000 0.197 68 E C 1.270 178.037 176.600 0.279 0.000 0.998 68 E CA 1.146 57.732 56.400 0.309 0.000 0.830 68 E CB 0.354 30.140 29.700 0.144 0.000 0.751 68 E HN 0.604 nan 8.360 nan 0.000 0.491 69 E N 0.313 120.615 120.200 0.170 0.000 2.152 69 E HA -0.212 4.137 4.350 -0.002 0.000 0.192 69 E C 1.414 178.139 176.600 0.209 0.000 0.983 69 E CA 1.075 57.573 56.400 0.163 0.000 0.818 69 E CB -0.507 29.273 29.700 0.133 0.000 0.758 69 E HN 0.585 nan 8.360 nan 0.000 0.467 70 H N -0.697 118.365 119.070 -0.014 0.000 2.456 70 H HA -0.065 4.490 4.556 -0.002 0.000 0.296 70 H C 1.586 176.793 175.328 -0.202 0.000 1.079 70 H CA 1.083 57.038 56.048 -0.155 0.000 1.322 70 H CB -0.078 29.512 29.762 -0.287 0.000 1.388 70 H HN 0.167 nan 8.280 nan 0.000 0.538 71 F N 1.141 121.168 119.950 0.128 0.000 2.206 71 F HA -0.112 4.414 4.527 -0.003 0.000 0.298 71 F C 2.401 178.240 175.800 0.065 0.000 1.090 71 F CA 0.845 58.893 58.000 0.079 0.000 1.323 71 F CB -0.001 39.035 39.000 0.061 0.000 1.028 71 F HN -0.077 nan 8.300 nan 0.000 0.492 72 K N -0.091 120.436 120.400 0.211 0.000 2.097 72 K HA -0.072 4.247 4.320 -0.002 0.000 0.205 72 K C 2.204 178.859 176.600 0.093 0.000 1.050 72 K CA 1.261 57.620 56.287 0.121 0.000 0.938 72 K CB -0.502 32.042 32.500 0.073 0.000 0.718 72 K HN 0.177 nan 8.250 nan 0.000 0.442 73 S N 1.651 117.373 115.700 0.037 0.000 2.371 73 S HA -0.117 4.351 4.470 -0.002 0.000 0.224 73 S C 1.881 176.421 174.600 -0.100 0.000 1.029 73 S CA 0.650 58.827 58.200 -0.039 0.000 0.978 73 S CB -0.220 62.925 63.200 -0.092 0.000 0.833 73 S HN 0.156 nan 8.310 nan 0.000 0.466 74 L N 1.031 122.200 121.223 -0.090 0.000 1.956 74 L HA -0.176 4.162 4.340 -0.002 0.000 0.216 74 L C 2.049 178.848 176.870 -0.118 0.000 1.073 74 L CA 1.959 56.711 54.840 -0.146 0.000 0.762 74 L CB -0.999 41.032 42.059 -0.047 0.000 0.889 74 L HN 0.349 nan 8.230 nan 0.000 0.433 75 Y N 0.704 120.956 120.300 -0.079 0.000 2.062 75 Y HA -0.401 4.148 4.550 -0.002 0.000 0.276 75 Y C 2.393 178.228 175.900 -0.107 0.000 1.189 75 Y CA 2.605 60.666 58.100 -0.065 0.000 1.130 75 Y CB -0.658 37.791 38.460 -0.017 0.000 0.959 75 Y HN 0.460 nan 8.280 nan 0.000 0.499 76 N N -1.038 117.716 118.700 0.090 0.000 2.166 76 N HA -0.185 4.554 4.740 -0.002 0.000 0.186 76 N C 1.914 177.321 175.510 -0.172 0.000 1.019 76 N CA 1.156 54.202 53.050 -0.006 0.000 0.856 76 N CB -0.230 38.276 38.487 0.031 0.000 0.993 76 N HN 0.239 nan 8.380 nan 0.000 0.426 77 S N 0.227 115.744 115.700 -0.306 0.000 2.368 77 S HA -0.104 4.365 4.470 -0.002 0.000 0.224 77 S C 2.308 176.615 174.600 -0.488 0.000 1.029 77 S CA 1.207 59.082 58.200 -0.542 0.000 0.988 77 S CB -0.175 62.320 63.200 -1.174 0.000 0.838 77 S HN 0.388 nan 8.310 nan 0.000 0.462 78 V N 0.602 120.254 119.914 -0.436 0.000 2.488 78 V HA 0.079 4.198 4.120 -0.002 0.000 0.246 78 V C 2.017 177.949 176.094 -0.271 0.000 1.046 78 V CA 1.686 63.818 62.300 -0.280 0.000 1.053 78 V CB -0.635 31.052 31.823 -0.227 0.000 0.679 78 V HN 0.336 nan 8.190 nan 0.000 0.458 79 K N 0.781 120.976 120.400 -0.341 0.000 2.097 79 K HA -0.217 4.102 4.320 -0.002 0.000 0.206 79 K C 2.339 178.839 176.600 -0.166 0.000 1.049 79 K CA 2.002 58.107 56.287 -0.302 0.000 0.933 79 K CB -0.137 32.123 32.500 -0.401 0.000 0.717 79 K HN 0.625 nan 8.250 nan 0.000 0.442 80 K N -0.009 120.312 120.400 -0.132 0.000 2.067 80 K HA -0.083 4.236 4.320 -0.002 0.000 0.203 80 K C 1.256 177.842 176.600 -0.023 0.000 1.048 80 K CA 1.598 57.850 56.287 -0.059 0.000 0.954 80 K CB 0.159 32.637 32.500 -0.036 0.000 0.737 80 K HN 0.025 nan 8.250 nan 0.000 0.444 81 D N 0.166 120.556 120.400 -0.016 0.000 2.249 81 D HA 0.009 4.647 4.640 -0.002 0.000 0.205 81 D C 1.381 177.605 176.300 -0.126 0.000 0.962 81 D CA 0.928 54.969 54.000 0.067 0.000 0.860 81 D CB 0.447 41.416 40.800 0.281 0.000 0.955 81 D HN 0.235 nan 8.370 nan 0.000 0.505 82 L N -2.034 119.062 121.223 -0.212 0.000 2.993 82 L HA 0.291 4.629 4.340 -0.002 0.000 0.264 82 L C 1.681 178.449 176.870 -0.169 0.000 1.154 82 L CA 0.339 55.022 54.840 -0.262 0.000 0.972 82 L CB 0.955 42.789 42.059 -0.376 0.000 1.373 82 L HN 0.102 nan 8.230 nan 0.000 0.564 83 G N 1.229 109.940 108.800 -0.148 0.000 2.674 83 G HA2 -0.374 3.585 3.960 -0.002 0.000 0.236 83 G HA3 -0.374 3.585 3.960 -0.002 0.000 0.236 83 G C 0.363 175.183 174.900 -0.134 0.000 1.178 83 G CA 0.641 45.668 45.100 -0.122 0.000 0.721 83 G HN 0.578 nan 8.290 nan 0.000 0.515 84 S N -1.361 114.256 115.700 -0.138 0.000 2.615 84 S HA 0.775 5.244 4.470 -0.002 0.000 0.269 84 S C -1.600 172.915 174.600 -0.141 0.000 1.161 84 S CA -0.725 57.399 58.200 -0.125 0.000 0.817 84 S CB 2.307 65.460 63.200 -0.078 0.000 1.131 84 S HN 1.068 nan 8.310 nan 0.000 0.467 85 L N 1.506 122.653 121.223 -0.125 0.000 2.365 85 L HA 0.607 4.946 4.340 -0.002 0.000 0.273 85 L C 0.044 176.857 176.870 -0.095 0.000 1.000 85 L CA -0.160 54.589 54.840 -0.152 0.000 0.819 85 L CB 1.876 43.843 42.059 -0.153 0.000 1.284 85 L HN 0.924 nan 8.230 nan 0.000 0.418 86 D N 2.115 122.450 120.400 -0.109 0.000 2.380 86 D HA 0.129 4.768 4.640 -0.002 0.000 0.212 86 D C -0.376 176.017 176.300 0.154 0.000 1.021 86 D CA 1.006 55.029 54.000 0.039 0.000 0.884 86 D CB 0.853 41.728 40.800 0.125 0.000 1.001 86 D HN 0.308 nan 8.370 nan 0.000 0.506 87 F N -0.254 119.683 119.950 -0.021 0.000 2.641 87 F HA 0.554 5.080 4.527 -0.002 0.000 0.308 87 F C -1.728 174.062 175.800 -0.018 0.000 1.105 87 F CA -1.338 56.651 58.000 -0.018 0.000 0.964 87 F CB 0.966 39.955 39.000 -0.019 0.000 1.294 87 F HN -0.377 nan 8.300 nan 0.000 0.442 88 I N 3.326 124.016 120.570 0.199 0.000 2.465 88 I HA 0.531 4.699 4.170 -0.002 0.000 0.291 88 I C -1.123 175.110 176.117 0.193 0.000 1.014 88 I CA -1.354 60.017 61.300 0.119 0.000 1.093 88 I CB 2.179 40.224 38.000 0.076 0.000 1.267 88 I HN 0.522 nan 8.210 nan 0.000 0.431 89 V N 5.406 125.422 119.914 0.170 0.000 2.334 89 V HA 0.204 4.322 4.120 -0.002 0.000 0.281 89 V C -0.047 176.144 176.094 0.162 0.000 1.016 89 V CA -0.495 61.906 62.300 0.168 0.000 0.832 89 V CB 1.062 32.977 31.823 0.153 0.000 0.999 89 V HN 0.618 nan 8.190 nan 0.000 0.439 90 H N 4.140 123.257 119.070 0.078 0.000 2.746 90 H HA 0.356 4.911 4.556 -0.003 0.000 0.269 90 H C -0.371 175.003 175.328 0.077 0.000 1.248 90 H CA -0.023 56.069 56.048 0.074 0.000 1.258 90 H CB 1.157 30.956 29.762 0.062 0.000 1.441 90 H HN 0.553 nan 8.280 nan 0.000 0.508 91 S N 5.439 121.085 115.700 -0.089 0.000 2.217 91 S HA 0.392 4.860 4.470 -0.002 0.000 0.168 91 S C -1.022 173.512 174.600 -0.110 0.000 1.526 91 S CA -0.464 57.714 58.200 -0.037 0.000 1.150 91 S CB -0.443 62.783 63.200 0.043 0.000 1.158 91 S HN 0.389 nan 8.310 nan 0.000 0.473 92 V N 1.939 121.713 119.914 -0.233 0.000 2.888 92 V HA 0.974 5.092 4.120 -0.002 0.000 0.309 92 V C -0.677 175.400 176.094 -0.030 0.000 1.114 92 V CA -0.519 61.693 62.300 -0.146 0.000 0.940 92 V CB 1.985 33.678 31.823 -0.217 0.000 1.021 92 V HN 0.700 nan 8.190 nan 0.000 0.426 93 A N 3.817 126.671 122.820 0.057 0.000 2.573 93 A HA 0.825 5.143 4.320 -0.002 0.000 0.299 93 A C -1.868 175.830 177.584 0.190 0.000 1.060 93 A CA -0.348 51.753 52.037 0.107 0.000 0.736 93 A CB 1.329 20.378 19.000 0.083 0.000 1.280 93 A HN 1.187 nan 8.150 nan 0.000 0.401 94 F N 1.204 121.148 119.950 -0.009 0.000 2.628 94 F HA 0.801 5.327 4.527 -0.002 0.000 0.309 94 F C -0.488 175.296 175.800 -0.027 0.000 1.108 94 F CA 0.435 58.425 58.000 -0.016 0.000 0.971 94 F CB 2.020 41.014 39.000 -0.009 0.000 1.279 94 F HN 1.488 nan 8.300 nan 0.000 0.441 95 A N 4.977 127.186 122.820 -1.018 0.000 2.547 95 A HA 0.763 5.082 4.320 -0.002 0.000 0.297 95 A C -3.097 173.918 177.584 -0.948 0.000 1.056 95 A CA -1.661 49.953 52.037 -0.706 0.000 0.688 95 A CB 1.389 20.170 19.000 -0.364 0.000 1.282 95 A HN 0.441 nan 8.150 nan 0.000 0.400 96 P HA 0.121 nan 4.420 nan 0.000 0.266 96 P C 0.675 177.831 177.300 -0.240 0.000 1.193 96 P CA 0.077 62.994 63.100 -0.305 0.000 0.770 96 P CB 0.688 32.331 31.700 -0.094 0.000 0.836 97 K N 2.191 122.503 120.400 -0.146 0.000 2.113 97 K HA -0.243 4.076 4.320 -0.002 0.000 0.208 97 K C 1.441 178.001 176.600 -0.066 0.000 1.047 97 K CA 1.919 58.153 56.287 -0.089 0.000 0.928 97 K CB -0.193 32.290 32.500 -0.028 0.000 0.716 97 K HN 0.426 nan 8.250 nan 0.000 0.446 98 E N -0.092 120.078 120.200 -0.051 0.000 2.031 98 E HA -0.120 4.228 4.350 -0.002 0.000 0.193 98 E C 1.979 178.556 176.600 -0.039 0.000 0.994 98 E CA 1.333 57.712 56.400 -0.037 0.000 0.800 98 E CB -0.614 29.074 29.700 -0.020 0.000 0.752 98 E HN 0.354 nan 8.360 nan 0.000 0.447 99 A N 0.715 123.506 122.820 -0.048 0.000 1.958 99 A HA -0.192 4.127 4.320 -0.002 0.000 0.221 99 A C 1.808 179.371 177.584 -0.034 0.000 1.178 99 A CA 1.453 53.466 52.037 -0.039 0.000 0.642 99 A CB -0.618 18.342 19.000 -0.066 0.000 0.816 99 A HN 0.216 nan 8.150 nan 0.000 0.453 100 L N -0.066 121.124 121.223 -0.054 0.000 2.672 100 L HA 0.182 4.521 4.340 -0.002 0.000 0.236 100 L C 0.610 177.492 176.870 0.020 0.000 1.186 100 L CA 0.456 55.287 54.840 -0.014 0.000 0.977 100 L CB -0.514 41.523 42.059 -0.036 0.000 1.203 100 L HN 0.667 nan 8.230 nan 0.000 0.448 101 E N -3.021 117.164 120.200 -0.025 0.000 2.433 101 E HA 0.670 5.019 4.350 -0.002 0.000 0.278 101 E C 0.265 176.796 176.600 -0.115 0.000 0.976 101 E CA -0.543 55.776 56.400 -0.134 0.000 0.793 101 E CB 1.329 30.946 29.700 -0.139 0.000 1.311 101 E HN -0.049 nan 8.360 nan 0.000 0.460 102 G N 1.354 110.020 108.800 -0.223 0.000 2.528 102 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.262 102 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.262 102 G C -0.108 174.838 174.900 0.076 0.000 1.200 102 G CA 0.159 45.219 45.100 -0.065 0.000 0.951 102 G HN 1.441 nan 8.290 nan 0.000 0.566 103 S N -0.697 115.051 115.700 0.080 0.000 2.648 103 S HA 0.691 5.159 4.470 -0.002 0.000 0.305 103 S C 1.221 175.879 174.600 0.096 0.000 1.094 103 S CA 0.090 58.361 58.200 0.119 0.000 0.983 103 S CB 1.931 65.185 63.200 0.089 0.000 1.101 103 S HN 1.518 nan 8.310 nan 0.000 0.514 104 L N 1.010 122.301 121.223 0.113 0.000 2.201 104 L HA 0.037 4.376 4.340 -0.002 0.000 0.212 104 L C 1.850 178.757 176.870 0.061 0.000 1.105 104 L CA 1.386 56.282 54.840 0.093 0.000 0.775 104 L CB -1.087 41.039 42.059 0.113 0.000 0.913 104 L HN 0.866 nan 8.230 nan 0.000 0.440 105 L N 0.135 121.388 121.223 0.051 0.000 2.042 105 L HA -0.247 4.091 4.340 -0.002 0.000 0.210 105 L C 2.312 179.193 176.870 0.018 0.000 1.076 105 L CA 1.575 56.431 54.840 0.027 0.000 0.749 105 L CB -0.321 41.752 42.059 0.023 0.000 0.893 105 L HN 0.313 nan 8.230 nan 0.000 0.432 106 E N -1.097 119.118 120.200 0.024 0.000 2.516 106 E HA -0.034 4.315 4.350 -0.002 0.000 0.199 106 E C 0.374 176.985 176.600 0.018 0.000 1.069 106 E CA 0.077 56.487 56.400 0.017 0.000 0.876 106 E CB -0.191 29.518 29.700 0.016 0.000 0.843 106 E HN 0.385 nan 8.360 nan 0.000 0.530 107 T N 1.940 116.511 114.554 0.027 0.000 2.934 107 T HA 0.058 4.406 4.350 -0.002 0.000 0.306 107 T C 0.445 175.163 174.700 0.031 0.000 1.042 107 T CA -0.117 62.006 62.100 0.039 0.000 1.145 107 T CB 0.833 69.743 68.868 0.070 0.000 0.982 107 T HN 0.142 nan 8.240 nan 0.000 0.544 108 S N 2.275 118.000 115.700 0.042 0.000 2.632 108 S HA 0.324 4.793 4.470 -0.002 0.000 0.271 108 S C 1.293 175.933 174.600 0.067 0.000 1.260 108 S CA -1.053 57.169 58.200 0.037 0.000 1.010 108 S CB 1.377 64.598 63.200 0.035 0.000 0.965 108 S HN 0.761 nan 8.310 nan 0.000 0.534 109 K N 0.780 121.205 120.400 0.042 0.000 2.097 109 K HA -0.123 4.196 4.320 -0.002 0.000 0.206 109 K C 2.229 178.920 176.600 0.151 0.000 1.049 109 K CA 1.504 57.833 56.287 0.069 0.000 0.933 109 K CB -0.555 31.959 32.500 0.023 0.000 0.717 109 K HN 0.597 nan 8.250 nan 0.000 0.442 110 S N -0.039 115.719 115.700 0.097 0.000 2.351 110 S HA -0.147 4.321 4.470 -0.002 0.000 0.220 110 S C 1.961 176.620 174.600 0.098 0.000 1.035 110 S CA 1.420 59.672 58.200 0.088 0.000 1.031 110 S CB -0.381 62.854 63.200 0.059 0.000 0.928 110 S HN 0.511 nan 8.310 nan 0.000 0.433 111 A N 0.166 123.040 122.820 0.089 0.000 2.019 111 A HA 0.001 4.319 4.320 -0.002 0.000 0.219 111 A C 1.934 179.567 177.584 0.081 0.000 1.164 111 A CA 1.484 53.558 52.037 0.061 0.000 0.644 111 A CB -0.886 18.134 19.000 0.034 0.000 0.805 111 A HN 0.696 nan 8.150 nan 0.000 0.449 112 F N 1.508 121.452 119.950 -0.009 0.000 2.113 112 F HA -0.160 4.366 4.527 -0.003 0.000 0.297 112 F C 1.916 177.718 175.800 0.003 0.000 1.103 112 F CA 1.972 59.967 58.000 -0.008 0.000 1.248 112 F CB -0.209 38.788 39.000 -0.004 0.000 0.999 112 F HN 0.202 nan 8.300 nan 0.000 0.475 113 N N -0.163 118.573 118.700 0.059 0.000 2.244 113 N HA -0.115 4.624 4.740 -0.002 0.000 0.183 113 N C 1.771 177.236 175.510 -0.075 0.000 1.016 113 N CA 1.781 54.800 53.050 -0.051 0.000 0.866 113 N CB -0.806 37.732 38.487 0.085 0.000 0.980 113 N HN 0.325 nan 8.380 nan 0.000 0.430 114 T N 0.877 115.422 114.554 -0.014 0.000 2.857 114 T HA 0.041 4.390 4.350 -0.002 0.000 0.266 114 T C 2.016 176.723 174.700 0.012 0.000 1.048 114 T CA 1.113 63.234 62.100 0.036 0.000 1.139 114 T CB -0.170 68.755 68.868 0.095 0.000 0.874 114 T HN 0.298 nan 8.240 nan 0.000 0.455 115 A N 2.165 124.939 122.820 -0.078 0.000 1.855 115 A HA -0.057 4.262 4.320 -0.002 0.000 0.215 115 A C 2.314 179.828 177.584 -0.116 0.000 1.191 115 A CA 1.374 53.346 52.037 -0.109 0.000 0.613 115 A CB -0.610 18.291 19.000 -0.165 0.000 0.829 115 A HN 0.269 nan 8.150 nan 0.000 0.442 116 M N -0.173 119.278 119.600 -0.248 0.000 2.080 116 M HA -0.173 4.305 4.480 -0.002 0.000 0.260 116 M C 1.924 178.193 176.300 -0.052 0.000 1.068 116 M CA 1.725 56.892 55.300 -0.223 0.000 1.109 116 M CB -1.706 30.633 32.600 -0.434 0.000 1.342 116 M HN 0.546 nan 8.290 nan 0.000 0.405 117 E N 0.074 120.257 120.200 -0.028 0.000 2.017 117 E HA -0.152 4.197 4.350 -0.002 0.000 0.193 117 E C 2.053 178.742 176.600 0.148 0.000 0.997 117 E CA 1.085 57.532 56.400 0.078 0.000 0.804 117 E CB -0.027 29.695 29.700 0.037 0.000 0.757 117 E HN 0.340 nan 8.360 nan 0.000 0.448 118 I N 0.746 121.392 120.570 0.126 0.000 2.353 118 I HA -0.133 4.036 4.170 -0.002 0.000 0.248 118 I C 2.001 178.215 176.117 0.162 0.000 1.119 118 I CA 1.142 62.536 61.300 0.156 0.000 1.417 118 I CB -0.804 37.302 38.000 0.176 0.000 1.078 118 I HN -0.041 nan 8.210 nan 0.000 0.421 119 S N -0.204 115.573 115.700 0.127 0.000 2.503 119 S HA 0.115 4.583 4.470 -0.002 0.000 0.217 119 S C 1.868 176.563 174.600 0.158 0.000 0.999 119 S CA 0.203 58.485 58.200 0.137 0.000 0.914 119 S CB 0.628 63.872 63.200 0.073 0.000 0.782 119 S HN 0.220 nan 8.310 nan 0.000 0.520 120 V N -1.014 118.968 119.914 0.114 0.000 3.054 120 V HA 0.147 4.265 4.120 -0.002 0.000 0.227 120 V C 1.483 177.600 176.094 0.038 0.000 1.252 120 V CA 0.136 62.478 62.300 0.069 0.000 1.279 120 V CB -0.738 31.107 31.823 0.038 0.000 1.118 120 V HN 0.391 nan 8.190 nan 0.000 0.504 121 Y N 2.601 122.894 120.300 -0.011 0.000 2.256 121 Y HA -0.262 4.286 4.550 -0.002 0.000 0.288 121 Y C 2.801 178.687 175.900 -0.024 0.000 1.155 121 Y CA 1.761 59.840 58.100 -0.035 0.000 1.203 121 Y CB -0.235 38.198 38.460 -0.044 0.000 0.980 121 Y HN 0.396 nan 8.280 nan 0.000 0.530 122 S N -0.515 115.195 115.700 0.017 0.000 2.419 122 S HA -0.219 4.250 4.470 -0.002 0.000 0.235 122 S C 1.973 176.567 174.600 -0.009 0.000 1.019 122 S CA 1.317 59.573 58.200 0.092 0.000 0.982 122 S CB -0.990 62.424 63.200 0.356 0.000 0.789 122 S HN 0.453 nan 8.310 nan 0.000 0.490 123 L N 1.448 122.530 121.223 -0.235 0.000 2.093 123 L HA 0.199 4.538 4.340 -0.002 0.000 0.208 123 L C 2.200 178.854 176.870 -0.360 0.000 1.085 123 L CA 1.400 55.891 54.840 -0.582 0.000 0.755 123 L CB -0.588 41.037 42.059 -0.723 0.000 0.904 123 L HN 0.365 nan 8.230 nan 0.000 0.435 124 I N -0.691 119.622 120.570 -0.428 0.000 2.179 124 I HA -0.274 3.895 4.170 -0.002 0.000 0.242 124 I C 2.506 178.327 176.117 -0.493 0.000 1.088 124 I CA 1.611 62.635 61.300 -0.461 0.000 1.357 124 I CB -0.313 37.315 38.000 -0.620 0.000 1.051 124 I HN 0.400 nan 8.210 nan 0.000 0.409 125 E N 0.782 120.569 120.200 -0.689 0.000 2.072 125 E HA -0.230 4.118 4.350 -0.002 0.000 0.190 125 E C 2.200 178.546 176.600 -0.423 0.000 0.982 125 E CA 0.801 56.810 56.400 -0.653 0.000 0.803 125 E CB 0.056 29.168 29.700 -0.979 0.000 0.755 125 E HN 0.243 nan 8.360 nan 0.000 0.453 126 L N 0.814 121.923 121.223 -0.189 0.000 2.013 126 L HA -0.201 4.137 4.340 -0.002 0.000 0.212 126 L C 2.243 179.145 176.870 0.054 0.000 1.073 126 L CA 2.083 57.013 54.840 0.150 0.000 0.753 126 L CB -0.788 41.429 42.059 0.263 0.000 0.890 126 L HN 0.084 nan 8.230 nan 0.000 0.432 127 T N -0.646 113.881 114.554 -0.045 0.000 2.857 127 T HA -0.126 4.223 4.350 -0.002 0.000 0.266 127 T C 1.814 176.481 174.700 -0.055 0.000 1.048 127 T CA 1.337 63.410 62.100 -0.045 0.000 1.139 127 T CB -0.353 68.466 68.868 -0.081 0.000 0.874 127 T HN 0.471 nan 8.240 nan 0.000 0.455 128 N N 0.380 119.019 118.700 -0.101 0.000 2.270 128 N HA -0.094 4.644 4.740 -0.002 0.000 0.181 128 N C 1.575 177.054 175.510 -0.051 0.000 1.016 128 N CA 1.207 54.201 53.050 -0.093 0.000 0.870 128 N CB 0.084 38.493 38.487 -0.129 0.000 0.979 128 N HN 0.271 nan 8.380 nan 0.000 0.431 129 T N 1.441 115.977 114.554 -0.030 0.000 2.770 129 T HA 0.048 4.397 4.350 -0.002 0.000 0.263 129 T C 1.897 176.706 174.700 0.182 0.000 1.039 129 T CA 0.583 62.714 62.100 0.053 0.000 1.142 129 T CB -0.028 68.916 68.868 0.127 0.000 0.868 129 T HN 0.177 nan 8.240 nan 0.000 0.435 130 L N 0.949 122.264 121.223 0.153 0.000 2.478 130 L HA 0.100 4.438 4.340 -0.002 0.000 0.223 130 L C 2.488 179.406 176.870 0.081 0.000 1.140 130 L CA 0.524 55.445 54.840 0.135 0.000 0.842 130 L CB -0.450 41.650 42.059 0.067 0.000 0.953 130 L HN 0.251 nan 8.230 nan 0.000 0.452 131 K N 1.431 121.860 120.400 0.048 0.000 2.052 131 K HA -0.221 4.097 4.320 -0.002 0.000 0.215 131 K C -0.603 176.003 176.600 0.011 0.000 1.053 131 K CA 1.973 58.256 56.287 -0.007 0.000 0.934 131 K CB -0.778 31.687 32.500 -0.058 0.000 0.717 131 K HN 0.180 nan 8.250 nan 0.000 0.450 132 P HA -0.103 nan 4.420 nan 0.000 0.228 132 P C 0.328 177.661 177.300 0.056 0.000 1.151 132 P CA 0.845 64.005 63.100 0.100 0.000 0.770 132 P CB 0.203 32.031 31.700 0.214 0.000 0.786 133 L N -2.104 119.125 121.223 0.010 0.000 2.728 133 L HA 0.178 4.517 4.340 -0.002 0.000 0.238 133 L C 0.528 177.364 176.870 -0.057 0.000 1.143 133 L CA 0.183 54.976 54.840 -0.078 0.000 0.937 133 L CB -0.645 41.292 42.059 -0.202 0.000 1.225 133 L HN -0.058 nan 8.230 nan 0.000 0.507 134 L N 0.741 121.949 121.223 -0.025 0.000 2.260 134 L HA 0.267 4.606 4.340 -0.002 0.000 0.289 134 L C 0.280 177.155 176.870 0.009 0.000 1.057 134 L CA -0.314 54.518 54.840 -0.014 0.000 0.811 134 L CB 0.475 42.528 42.059 -0.009 0.000 1.184 134 L HN 0.155 nan 8.230 nan 0.000 0.429 135 N N 2.326 121.032 118.700 0.011 0.000 2.354 135 N HA 0.111 4.849 4.740 -0.002 0.000 0.246 135 N C -0.120 175.426 175.510 0.059 0.000 1.285 135 N CA -0.353 52.716 53.050 0.030 0.000 0.925 135 N CB 0.422 38.921 38.487 0.020 0.000 1.174 135 N HN 0.485 nan 8.380 nan 0.000 0.478 136 N N 0.167 118.911 118.700 0.074 0.000 2.441 136 N HA 0.062 4.801 4.740 -0.002 0.000 0.251 136 N C 1.287 176.845 175.510 0.080 0.000 1.242 136 N CA 0.851 53.966 53.050 0.109 0.000 0.898 136 N CB 0.274 38.816 38.487 0.093 0.000 1.100 136 N HN 0.728 nan 8.380 nan 0.000 0.443 137 G N -0.696 108.166 108.800 0.103 0.000 2.168 137 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.263 137 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.263 137 G C 0.388 175.325 174.900 0.062 0.000 0.977 137 G CA 0.539 45.679 45.100 0.066 0.000 0.659 137 G HN 0.940 nan 8.290 nan 0.000 0.533 138 A N -0.496 122.367 122.820 0.071 0.000 2.448 138 A HA 0.682 5.000 4.320 -0.002 0.000 0.239 138 A C 0.803 178.428 177.584 0.067 0.000 1.080 138 A CA 1.239 53.321 52.037 0.076 0.000 0.779 138 A CB 0.712 19.747 19.000 0.058 0.000 1.026 138 A HN 1.705 nan 8.150 nan 0.000 0.499 139 S N -0.271 115.483 115.700 0.090 0.000 2.557 139 S HA 0.559 5.027 4.470 -0.002 0.000 0.291 139 S C -1.199 173.452 174.600 0.086 0.000 1.116 139 S CA -0.535 57.699 58.200 0.057 0.000 0.992 139 S CB 1.106 64.312 63.200 0.009 0.000 1.028 139 S HN 0.869 nan 8.310 nan 0.000 0.484 140 V N 5.630 125.573 119.914 0.049 0.000 2.378 140 V HA 0.601 4.719 4.120 -0.002 0.000 0.288 140 V C -0.583 175.539 176.094 0.046 0.000 1.016 140 V CA -0.673 61.661 62.300 0.057 0.000 0.840 140 V CB 1.128 32.966 31.823 0.025 0.000 0.994 140 V HN 0.798 nan 8.190 nan 0.000 0.431 141 L N 4.726 125.995 121.223 0.077 0.000 2.346 141 L HA 0.867 5.206 4.340 -0.002 0.000 0.276 141 L C -0.055 176.883 176.870 0.113 0.000 1.006 141 L CA 0.540 55.422 54.840 0.070 0.000 0.817 141 L CB 2.259 44.353 42.059 0.059 0.000 1.272 141 L HN 0.746 nan 8.230 nan 0.000 0.421 142 T N 4.008 118.624 114.554 0.102 0.000 2.888 142 T HA 0.671 5.020 4.350 -0.002 0.000 0.288 142 T C -1.503 173.273 174.700 0.126 0.000 1.063 142 T CA -0.673 61.527 62.100 0.166 0.000 1.010 142 T CB 0.871 69.829 68.868 0.149 0.000 1.214 142 T HN 0.397 nan 8.240 nan 0.000 0.533 143 L N 2.482 123.794 121.223 0.149 0.000 2.346 143 L HA 0.701 5.040 4.340 -0.002 0.000 0.276 143 L C 0.147 177.092 176.870 0.126 0.000 1.006 143 L CA -0.477 54.431 54.840 0.113 0.000 0.817 143 L CB 1.443 43.568 42.059 0.109 0.000 1.272 143 L HN 0.783 nan 8.230 nan 0.000 0.421 144 S N 2.277 118.040 115.700 0.105 0.000 2.806 144 S HA 0.767 5.236 4.470 -0.002 0.000 0.306 144 S C -1.824 172.913 174.600 0.228 0.000 1.167 144 S CA -0.308 57.981 58.200 0.149 0.000 0.847 144 S CB 1.979 65.224 63.200 0.074 0.000 1.216 144 S HN 0.429 nan 8.310 nan 0.000 0.532 145 Y N 0.876 121.237 120.300 0.103 0.000 2.534 145 Y HA 0.438 4.986 4.550 -0.002 0.000 0.345 145 Y C 0.499 176.468 175.900 0.115 0.000 1.031 145 Y CA -0.901 57.246 58.100 0.079 0.000 1.022 145 Y CB 1.151 39.625 38.460 0.024 0.000 1.292 145 Y HN 0.636 nan 8.280 nan 0.000 0.459 146 L N 3.091 123.987 121.223 -0.546 0.000 2.270 146 L HA -0.175 4.164 4.340 -0.002 0.000 0.217 146 L C 1.693 178.383 176.870 -0.300 0.000 1.107 146 L CA 2.201 56.871 54.840 -0.284 0.000 0.772 146 L CB -0.498 41.376 42.059 -0.309 0.000 0.902 146 L HN 1.080 nan 8.230 nan 0.000 0.439 147 G N -1.138 107.356 108.800 -0.509 0.000 2.535 147 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.218 147 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.218 147 G C 1.632 176.692 174.900 0.267 0.000 1.122 147 G CA 0.822 45.911 45.100 -0.019 0.000 0.769 147 G HN 0.612 nan 8.290 nan 0.000 0.549 148 S N 0.230 116.063 115.700 0.221 0.000 2.402 148 S HA -0.096 4.373 4.470 -0.002 0.000 0.229 148 S C 1.980 176.671 174.600 0.152 0.000 1.021 148 S CA 1.830 60.153 58.200 0.205 0.000 0.974 148 S CB -0.366 62.935 63.200 0.169 0.000 0.800 148 S HN 0.487 nan 8.310 nan 0.000 0.484 149 T N -2.579 112.053 114.554 0.129 0.000 3.111 149 T HA 0.462 4.811 4.350 -0.002 0.000 0.284 149 T C 0.027 174.786 174.700 0.099 0.000 0.983 149 T CA -0.619 61.550 62.100 0.116 0.000 0.900 149 T CB 0.305 69.246 68.868 0.121 0.000 1.132 149 T HN 0.047 nan 8.240 nan 0.000 0.531 150 K N 0.795 121.250 120.400 0.091 0.000 2.536 150 K HA 0.326 4.645 4.320 -0.002 0.000 0.269 150 K C -1.847 174.821 176.600 0.113 0.000 0.965 150 K CA -0.793 55.547 56.287 0.089 0.000 0.860 150 K CB 2.426 34.953 32.500 0.046 0.000 1.423 150 K HN 0.245 nan 8.250 nan 0.000 0.438 151 Y N 2.583 122.901 120.300 0.029 0.000 2.402 151 Y HA 0.209 4.757 4.550 -0.003 0.000 0.333 151 Y C -0.567 175.338 175.900 0.008 0.000 1.076 151 Y CA 0.185 58.305 58.100 0.033 0.000 1.299 151 Y CB 0.558 39.021 38.460 0.006 0.000 1.197 151 Y HN 0.288 nan 8.280 nan 0.000 0.517 152 M N 6.159 125.334 119.600 -0.709 0.000 2.263 152 M HA 0.369 4.848 4.480 -0.002 0.000 0.295 152 M C -0.321 175.494 176.300 -0.810 0.000 1.028 152 M CA -1.004 53.947 55.300 -0.581 0.000 0.921 152 M CB 1.376 33.831 32.600 -0.241 0.000 1.601 152 M HN 0.821 nan 8.290 nan 0.000 0.440 153 A N 2.440 124.828 122.820 -0.719 0.000 2.592 153 A HA -0.006 4.313 4.320 -0.002 0.000 0.250 153 A C 0.541 177.938 177.584 -0.313 0.000 1.017 153 A CA 0.992 52.676 52.037 -0.588 0.000 0.794 153 A CB -1.061 17.669 19.000 -0.451 0.000 0.917 153 A HN 1.069 nan 8.150 nan 0.000 0.515 154 H N -0.507 118.562 119.070 -0.002 0.000 3.100 154 H HA -0.303 4.251 4.556 -0.002 0.000 0.271 154 H C 0.583 175.980 175.328 0.115 0.000 1.116 154 H CA 1.460 57.553 56.048 0.075 0.000 1.177 154 H CB -1.661 28.141 29.762 0.067 0.000 1.294 154 H HN 0.829 nan 8.280 nan 0.000 0.334 155 Y N 0.975 121.280 120.300 0.009 0.000 2.242 155 Y HA -0.215 4.334 4.550 -0.002 0.000 0.291 155 Y C 1.539 177.478 175.900 0.065 0.000 1.137 155 Y CA 1.801 59.926 58.100 0.042 0.000 1.181 155 Y CB -0.106 38.384 38.460 0.051 0.000 0.989 155 Y HN 0.490 nan 8.280 nan 0.000 0.527 156 N N -1.769 117.005 118.700 0.125 0.000 1.241 156 N HA -0.398 4.341 4.740 -0.002 0.000 0.135 156 N C 0.912 176.423 175.510 0.001 0.000 0.723 156 N CA 1.350 54.452 53.050 0.087 0.000 0.950 156 N CB -1.464 37.073 38.487 0.084 0.000 1.215 156 N HN 0.168 nan 8.380 nan 0.000 0.520 157 V N 0.343 120.244 119.914 -0.022 0.000 2.594 157 V HA -0.164 3.955 4.120 -0.002 0.000 0.253 157 V C 2.258 178.276 176.094 -0.127 0.000 1.069 157 V CA 2.432 64.724 62.300 -0.013 0.000 1.082 157 V CB -0.339 31.496 31.823 0.019 0.000 0.680 157 V HN 0.488 nan 8.190 nan 0.000 0.469 158 M N 0.911 120.329 119.600 -0.302 0.000 2.213 158 M HA 0.002 4.481 4.480 -0.002 0.000 0.263 158 M C 1.911 177.943 176.300 -0.447 0.000 1.062 158 M CA 2.037 57.050 55.300 -0.479 0.000 1.105 158 M CB -1.201 30.891 32.600 -0.846 0.000 1.385 158 M HN 0.299 nan 8.290 nan 0.000 0.417 159 G N -0.443 108.134 108.800 -0.371 0.000 2.432 159 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.219 159 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.219 159 G C 1.294 176.248 174.900 0.090 0.000 1.135 159 G CA 0.867 46.004 45.100 0.061 0.000 0.767 159 G HN 0.440 nan 8.290 nan 0.000 0.550 160 L N 1.221 122.471 121.223 0.046 0.000 2.044 160 L HA 0.178 4.517 4.340 -0.002 0.000 0.205 160 L C 3.268 180.165 176.870 0.046 0.000 1.075 160 L CA 1.636 56.523 54.840 0.078 0.000 0.747 160 L CB -0.957 41.173 42.059 0.118 0.000 0.903 160 L HN 0.245 nan 8.230 nan 0.000 0.435 161 A N -0.520 122.293 122.820 -0.013 0.000 1.873 161 A HA -0.236 4.082 4.320 -0.002 0.000 0.218 161 A C 2.275 179.883 177.584 0.040 0.000 1.193 161 A CA 1.770 53.795 52.037 -0.020 0.000 0.629 161 A CB -0.490 18.475 19.000 -0.058 0.000 0.826 161 A HN 0.253 nan 8.150 nan 0.000 0.447 162 K N -0.090 120.354 120.400 0.073 0.000 2.211 162 K HA -0.048 4.271 4.320 -0.002 0.000 0.204 162 K C 2.092 178.762 176.600 0.116 0.000 1.047 162 K CA 1.302 57.668 56.287 0.131 0.000 0.935 162 K CB -0.801 31.843 32.500 0.241 0.000 0.728 162 K HN 0.519 nan 8.250 nan 0.000 0.452 163 A N 1.055 123.941 122.820 0.110 0.000 1.930 163 A HA 0.068 4.387 4.320 -0.002 0.000 0.215 163 A C 2.377 180.015 177.584 0.089 0.000 1.176 163 A CA 1.525 53.624 52.037 0.104 0.000 0.632 163 A CB -0.408 18.658 19.000 0.109 0.000 0.819 163 A HN 0.255 nan 8.150 nan 0.000 0.445 164 A N -0.397 122.469 122.820 0.077 0.000 1.930 164 A HA 0.016 4.335 4.320 -0.002 0.000 0.217 164 A C 2.086 179.708 177.584 0.064 0.000 1.175 164 A CA 1.555 53.633 52.037 0.068 0.000 0.627 164 A CB -0.595 18.433 19.000 0.046 0.000 0.815 164 A HN 0.606 nan 8.150 nan 0.000 0.443 165 L N 0.317 121.576 121.223 0.059 0.000 2.042 165 L HA -0.202 4.137 4.340 -0.002 0.000 0.210 165 L C 2.181 179.079 176.870 0.047 0.000 1.076 165 L CA 2.500 57.368 54.840 0.048 0.000 0.749 165 L CB -0.527 41.574 42.059 0.069 0.000 0.893 165 L HN 0.533 nan 8.230 nan 0.000 0.432 166 E N -1.576 118.658 120.200 0.058 0.000 2.152 166 E HA -0.176 4.172 4.350 -0.002 0.000 0.192 166 E C 2.241 178.878 176.600 0.062 0.000 0.983 166 E CA 1.073 57.500 56.400 0.045 0.000 0.818 166 E CB -0.142 29.583 29.700 0.041 0.000 0.758 166 E HN 0.509 nan 8.360 nan 0.000 0.467 167 S N 0.437 116.196 115.700 0.097 0.000 2.383 167 S HA -0.102 4.367 4.470 -0.002 0.000 0.227 167 S C 2.086 176.831 174.600 0.241 0.000 1.026 167 S CA 1.002 59.301 58.200 0.165 0.000 0.981 167 S CB -0.073 63.246 63.200 0.198 0.000 0.818 167 S HN 0.329 nan 8.310 nan 0.000 0.472 168 A N 0.626 123.538 122.820 0.152 0.000 1.969 168 A HA 0.019 4.338 4.320 -0.002 0.000 0.218 168 A C 2.284 179.922 177.584 0.089 0.000 1.169 168 A CA 1.509 53.620 52.037 0.122 0.000 0.635 168 A CB -0.912 18.099 19.000 0.020 0.000 0.810 168 A HN 0.429 nan 8.150 nan 0.000 0.445 169 V N -0.166 119.776 119.914 0.046 0.000 2.407 169 V HA -0.245 3.873 4.120 -0.002 0.000 0.248 169 V C 2.665 178.765 176.094 0.010 0.000 1.055 169 V CA 2.180 64.488 62.300 0.013 0.000 1.049 169 V CB -0.688 31.136 31.823 0.001 0.000 0.662 169 V HN 0.536 nan 8.190 nan 0.000 0.455 170 R N -1.545 118.960 120.500 0.009 0.000 2.075 170 R HA -0.133 4.205 4.340 -0.002 0.000 0.232 170 R C 2.279 178.496 176.300 -0.138 0.000 1.126 170 R CA 1.840 57.889 56.100 -0.085 0.000 0.963 170 R CB -0.325 29.884 30.300 -0.151 0.000 0.858 170 R HN 0.540 nan 8.270 nan 0.000 0.435 171 Y N 0.535 120.828 120.300 -0.012 0.000 2.286 171 Y HA -0.080 4.469 4.550 -0.002 0.000 0.293 171 Y C 2.177 178.064 175.900 -0.021 0.000 1.124 171 Y CA 0.860 58.952 58.100 -0.013 0.000 1.178 171 Y CB -0.106 38.347 38.460 -0.011 0.000 1.010 171 Y HN -0.024 nan 8.280 nan 0.000 0.536 172 L N -0.882 120.413 121.223 0.119 0.000 2.093 172 L HA -0.212 4.127 4.340 -0.002 0.000 0.208 172 L C 2.656 179.537 176.870 0.017 0.000 1.085 172 L CA 1.026 55.891 54.840 0.041 0.000 0.755 172 L CB -0.848 41.210 42.059 -0.002 0.000 0.904 172 L HN 0.221 nan 8.230 nan 0.000 0.435 173 A N -0.326 122.496 122.820 0.004 0.000 1.978 173 A HA -0.139 4.180 4.320 -0.002 0.000 0.220 173 A C 2.265 179.844 177.584 -0.008 0.000 1.170 173 A CA 1.744 53.776 52.037 -0.009 0.000 0.636 173 A CB -0.619 18.366 19.000 -0.025 0.000 0.810 173 A HN 0.245 nan 8.150 nan 0.000 0.448 174 V N -0.051 119.858 119.914 -0.008 0.000 2.649 174 V HA -0.120 3.999 4.120 -0.002 0.000 0.248 174 V C 1.906 178.014 176.094 0.024 0.000 1.054 174 V CA 1.762 64.059 62.300 -0.005 0.000 1.073 174 V CB -0.522 31.288 31.823 -0.022 0.000 0.699 174 V HN 0.456 nan 8.190 nan 0.000 0.463 175 D N 0.431 120.855 120.400 0.039 0.000 2.123 175 D HA -0.026 4.613 4.640 -0.002 0.000 0.200 175 D C 1.897 178.229 176.300 0.054 0.000 0.976 175 D CA 1.225 55.252 54.000 0.046 0.000 0.831 175 D CB 0.106 40.926 40.800 0.032 0.000 0.974 175 D HN 0.350 nan 8.370 nan 0.000 0.469 176 L N -0.050 121.190 121.223 0.029 0.000 2.567 176 L HA 0.222 4.560 4.340 -0.002 0.000 0.225 176 L C 2.302 179.210 176.870 0.063 0.000 1.119 176 L CA 0.136 54.995 54.840 0.031 0.000 0.871 176 L CB 0.127 42.179 42.059 -0.012 0.000 1.036 176 L HN -0.028 nan 8.230 nan 0.000 0.459 177 G N 0.392 109.211 108.800 0.032 0.000 2.422 177 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.218 177 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.218 177 G C 1.595 176.446 174.900 -0.081 0.000 1.140 177 G CA 0.245 45.342 45.100 -0.005 0.000 0.775 177 G HN 0.276 nan 8.290 nan 0.000 0.545 178 K N -0.094 120.280 120.400 -0.043 0.000 2.160 178 K HA -0.110 4.209 4.320 -0.002 0.000 0.206 178 K C 1.324 177.693 176.600 -0.386 0.000 1.047 178 K CA 1.117 57.300 56.287 -0.173 0.000 0.930 178 K CB -0.184 32.264 32.500 -0.086 0.000 0.720 178 K HN 0.486 nan 8.250 nan 0.000 0.450 179 H N -0.652 118.285 119.070 -0.221 0.000 2.487 179 H HA 0.125 4.680 4.556 -0.002 0.000 0.290 179 H C -0.480 174.789 175.328 -0.098 0.000 1.081 179 H CA -0.221 55.723 56.048 -0.173 0.000 1.116 179 H CB 0.281 30.013 29.762 -0.050 0.000 1.560 179 H HN 0.279 nan 8.280 nan 0.000 0.548 180 H N -0.531 118.589 119.070 0.083 0.000 2.820 180 H HA -0.141 4.413 4.556 -0.002 0.000 0.295 180 H C 0.130 175.484 175.328 0.044 0.000 1.187 180 H CA 0.691 56.766 56.048 0.045 0.000 1.144 180 H CB -2.151 27.629 29.762 0.030 0.000 1.354 180 H HN 0.456 nan 8.280 nan 0.000 0.395 181 I N 1.058 121.697 120.570 0.115 0.000 2.437 181 I HA 0.310 4.479 4.170 -0.002 0.000 0.298 181 I C 0.923 177.066 176.117 0.043 0.000 0.984 181 I CA -0.533 60.812 61.300 0.075 0.000 1.214 181 I CB 1.627 39.657 38.000 0.050 0.000 1.365 181 I HN -0.085 nan 8.210 nan 0.000 0.469 182 R N 4.139 124.656 120.500 0.027 0.000 2.540 182 R HA 0.747 5.085 4.340 -0.002 0.000 0.287 182 R C -1.281 175.017 176.300 -0.002 0.000 0.980 182 R CA -0.809 55.293 56.100 0.003 0.000 0.966 182 R CB 2.145 32.433 30.300 -0.020 0.000 1.106 182 R HN 0.333 nan 8.270 nan 0.000 0.480 183 V N 2.415 122.322 119.914 -0.011 0.000 2.524 183 V HA 0.365 4.484 4.120 -0.002 0.000 0.297 183 V C -0.780 175.303 176.094 -0.017 0.000 1.035 183 V CA -0.840 61.453 62.300 -0.012 0.000 0.867 183 V CB 1.680 33.495 31.823 -0.013 0.000 1.004 183 V HN 0.868 nan 8.190 nan 0.000 0.426 184 N N 1.623 120.315 118.700 -0.013 0.000 2.697 184 N HA 0.912 5.651 4.740 -0.002 0.000 0.272 184 N C -0.993 174.519 175.510 0.003 0.000 1.381 184 N CA -0.631 52.412 53.050 -0.012 0.000 0.797 184 N CB 2.231 40.704 38.487 -0.023 0.000 1.523 184 N HN 0.861 nan 8.380 nan 0.000 0.518 185 A N 0.624 123.445 122.820 0.000 0.000 2.393 185 A HA 0.632 4.951 4.320 -0.002 0.000 0.306 185 A C -1.545 176.034 177.584 -0.009 0.000 1.050 185 A CA -0.470 51.567 52.037 0.001 0.000 0.724 185 A CB 0.740 19.729 19.000 -0.019 0.000 1.248 185 A HN 0.628 nan 8.150 nan 0.000 0.424 186 L N 2.525 123.752 121.223 0.007 0.000 2.276 186 L HA 0.547 4.886 4.340 -0.002 0.000 0.286 186 L C 0.194 177.021 176.870 -0.071 0.000 1.024 186 L CA -0.221 54.615 54.840 -0.007 0.000 0.826 186 L CB 1.419 43.510 42.059 0.054 0.000 1.211 186 L HN 0.640 nan 8.230 nan 0.000 0.422 187 S N 4.626 120.186 115.700 -0.233 0.000 2.473 187 S HA 0.620 5.089 4.470 -0.002 0.000 0.312 187 S C 0.192 174.768 174.600 -0.040 0.000 1.087 187 S CA -0.524 57.537 58.200 -0.233 0.000 1.077 187 S CB 0.333 63.085 63.200 -0.748 0.000 1.065 187 S HN 0.738 nan 8.310 nan 0.000 0.510 188 A N 4.058 126.931 122.820 0.089 0.000 2.286 188 A HA 0.772 5.091 4.320 -0.002 0.000 0.286 188 A C 0.824 178.558 177.584 0.250 0.000 1.097 188 A CA -0.252 51.869 52.037 0.139 0.000 0.821 188 A CB 0.237 19.306 19.000 0.116 0.000 1.076 188 A HN 0.892 nan 8.150 nan 0.000 0.490 189 G N 0.042 108.969 108.800 0.212 0.000 2.547 189 G HA2 0.569 4.528 3.960 -0.002 0.000 0.291 189 G HA3 0.569 4.528 3.960 -0.002 0.000 0.291 189 G C -2.426 172.588 174.900 0.189 0.000 1.211 189 G CA -1.418 43.820 45.100 0.229 0.000 0.950 189 G HN 0.639 nan 8.290 nan 0.000 0.504 190 P HA 0.144 nan 4.420 nan 0.000 0.265 190 P C -0.638 176.773 177.300 0.185 0.000 1.187 190 P CA 0.475 63.657 63.100 0.136 0.000 0.766 190 P CB 1.170 32.802 31.700 -0.113 0.000 0.820 191 I N 0.965 121.714 120.570 0.299 0.000 2.787 191 I HA 0.303 4.471 4.170 -0.002 0.000 0.294 191 I C -0.624 175.607 176.117 0.190 0.000 1.365 191 I CA -1.403 60.024 61.300 0.211 0.000 1.029 191 I CB 2.344 40.420 38.000 0.128 0.000 1.313 191 I HN 0.087 nan 8.210 nan 0.000 0.431 192 R N 4.744 125.339 120.500 0.159 0.000 2.399 192 R HA 0.388 4.726 4.340 -0.002 0.000 0.324 192 R C -0.832 175.464 176.300 -0.007 0.000 1.030 192 R CA 0.831 56.969 56.100 0.063 0.000 0.984 192 R CB -0.215 30.136 30.300 0.084 0.000 0.961 192 R HN 0.721 nan 8.270 nan 0.000 0.433 193 T N 0.779 115.278 114.554 -0.091 0.000 2.838 193 T HA 0.251 4.599 4.350 -0.002 0.000 0.292 193 T C 0.670 175.310 174.700 -0.100 0.000 1.113 193 T CA -0.748 61.311 62.100 -0.069 0.000 1.008 193 T CB 0.734 69.572 68.868 -0.050 0.000 1.259 193 T HN 0.328 nan 8.240 nan 0.000 0.520 194 L N 1.704 122.889 121.223 -0.063 0.000 1.971 194 L HA 0.080 4.419 4.340 -0.002 0.000 0.215 194 L C 2.869 179.693 176.870 -0.076 0.000 1.072 194 L CA 2.937 57.742 54.840 -0.057 0.000 0.758 194 L CB -1.443 40.596 42.059 -0.033 0.000 0.889 194 L HN 0.957 nan 8.230 nan 0.000 0.433 195 A N -0.961 121.819 122.820 -0.066 0.000 1.908 195 A HA -0.249 4.070 4.320 -0.002 0.000 0.218 195 A C 2.449 179.930 177.584 -0.172 0.000 1.181 195 A CA 2.556 54.553 52.037 -0.066 0.000 0.627 195 A CB -1.211 17.775 19.000 -0.024 0.000 0.818 195 A HN 0.721 nan 8.150 nan 0.000 0.445 196 S N 0.458 115.971 115.700 -0.311 0.000 2.368 196 S HA -0.182 4.287 4.470 -0.002 0.000 0.224 196 S C 2.142 176.354 174.600 -0.647 0.000 1.029 196 S CA 1.639 59.425 58.200 -0.690 0.000 0.988 196 S CB -1.128 61.416 63.200 -1.093 0.000 0.838 196 S HN 1.064 nan 8.310 nan 0.000 0.462 197 S N 2.015 117.484 115.700 -0.384 0.000 2.420 197 S HA -0.021 4.448 4.470 -0.002 0.000 0.237 197 S C 1.810 176.345 174.600 -0.108 0.000 1.023 197 S CA 1.138 59.223 58.200 -0.193 0.000 0.991 197 S CB -1.332 61.808 63.200 -0.100 0.000 0.792 197 S HN 0.729 nan 8.310 nan 0.000 0.488 198 G N 0.305 109.039 108.800 -0.110 0.000 3.042 198 G HA2 0.391 4.350 3.960 -0.002 0.000 0.212 198 G HA3 0.391 4.350 3.960 -0.002 0.000 0.212 198 G C 0.319 175.200 174.900 -0.032 0.000 1.166 198 G CA -0.449 44.623 45.100 -0.047 0.000 0.767 198 G HN 0.534 nan 8.290 nan 0.000 0.546 199 I N 1.583 122.119 120.570 -0.057 0.000 2.472 199 I HA 0.382 4.551 4.170 -0.002 0.000 0.290 199 I C 0.875 177.060 176.117 0.114 0.000 1.016 199 I CA -0.923 60.392 61.300 0.026 0.000 1.348 199 I CB 1.669 39.690 38.000 0.035 0.000 1.417 199 I HN 0.044 nan 8.210 nan 0.000 0.521 200 A N 4.338 127.224 122.820 0.110 0.000 2.520 200 A HA 0.140 4.459 4.320 -0.002 0.000 0.245 200 A C 0.522 178.208 177.584 0.170 0.000 1.072 200 A CA 0.208 52.313 52.037 0.114 0.000 0.761 200 A CB -0.451 18.589 19.000 0.068 0.000 1.004 200 A HN 1.053 nan 8.150 nan 0.000 0.499 201 D N 0.098 120.587 120.400 0.147 0.000 2.701 201 D HA -0.310 4.329 4.640 -0.002 0.000 0.235 201 D C -0.146 176.242 176.300 0.147 0.000 1.155 201 D CA 1.429 55.512 54.000 0.138 0.000 0.649 201 D CB -2.281 38.592 40.800 0.123 0.000 1.050 201 D HN 0.520 nan 8.370 nan 0.000 0.425 202 F N -0.070 119.907 119.950 0.045 0.000 2.259 202 F HA 0.057 4.583 4.527 -0.002 0.000 0.298 202 F C 2.401 178.228 175.800 0.045 0.000 1.088 202 F CA 0.648 58.667 58.000 0.031 0.000 1.358 202 F CB 0.050 39.059 39.000 0.015 0.000 1.040 202 F HN -0.073 nan 8.300 nan 0.000 0.505 203 R N -0.031 120.538 120.500 0.114 0.000 2.096 203 R HA -0.185 4.154 4.340 -0.002 0.000 0.235 203 R C 2.300 178.614 176.300 0.022 0.000 1.127 203 R CA 1.380 57.519 56.100 0.065 0.000 0.968 203 R CB -0.764 29.601 30.300 0.107 0.000 0.861 203 R HN 0.305 nan 8.270 nan 0.000 0.440 204 M N 0.097 119.724 119.600 0.044 0.000 2.067 204 M HA -0.147 4.331 4.480 -0.002 0.000 0.260 204 M C 1.620 177.935 176.300 0.025 0.000 1.069 204 M CA 1.792 57.157 55.300 0.109 0.000 1.117 204 M CB -0.290 32.368 32.600 0.097 0.000 1.334 204 M HN 0.051 nan 8.290 nan 0.000 0.407 205 I N 0.791 121.265 120.570 -0.160 0.000 2.194 205 I HA -0.317 3.851 4.170 -0.002 0.000 0.246 205 I C 2.522 178.498 176.117 -0.236 0.000 1.093 205 I CA 1.238 62.386 61.300 -0.253 0.000 1.355 205 I CB -1.627 36.077 38.000 -0.494 0.000 1.046 205 I HN 0.331 nan 8.210 nan 0.000 0.413 206 L N 1.171 122.183 121.223 -0.351 0.000 1.994 206 L HA -0.182 4.156 4.340 -0.002 0.000 0.208 206 L C 2.579 179.433 176.870 -0.028 0.000 1.071 206 L CA 1.934 56.641 54.840 -0.222 0.000 0.745 206 L CB -0.693 41.249 42.059 -0.196 0.000 0.892 206 L HN 0.169 nan 8.230 nan 0.000 0.431 207 K N -2.235 118.213 120.400 0.080 0.000 2.097 207 K HA -0.246 4.072 4.320 -0.002 0.000 0.206 207 K C 2.007 178.787 176.600 0.299 0.000 1.049 207 K CA 1.700 58.104 56.287 0.195 0.000 0.933 207 K CB -0.529 32.146 32.500 0.292 0.000 0.717 207 K HN 0.306 nan 8.250 nan 0.000 0.442 208 W N 2.487 123.854 121.300 0.112 0.000 2.363 208 W HA -0.131 4.528 4.660 -0.001 0.000 0.296 208 W C 1.521 178.022 176.519 -0.029 0.000 1.212 208 W CA 1.554 58.890 57.345 -0.015 0.000 1.260 208 W CB -0.283 29.000 29.460 -0.295 0.000 1.131 208 W HN 0.078 nan 8.180 nan 0.000 0.530 209 N N -0.324 118.343 118.700 -0.055 0.000 2.216 209 N HA -0.172 4.567 4.740 -0.002 0.000 0.183 209 N C 1.671 177.124 175.510 -0.095 0.000 1.017 209 N CA 1.602 54.512 53.050 -0.233 0.000 0.861 209 N CB -0.493 37.787 38.487 -0.345 0.000 0.986 209 N HN 0.291 nan 8.380 nan 0.000 0.428 210 E N 0.499 120.670 120.200 -0.049 0.000 2.051 210 E HA -0.143 4.206 4.350 -0.002 0.000 0.192 210 E C 1.580 178.157 176.600 -0.039 0.000 0.991 210 E CA 1.040 57.424 56.400 -0.027 0.000 0.799 210 E CB -0.061 29.634 29.700 -0.008 0.000 0.748 210 E HN 0.334 nan 8.360 nan 0.000 0.449 211 I N 1.194 121.742 120.570 -0.037 0.000 2.500 211 I HA -0.170 3.999 4.170 -0.002 0.000 0.252 211 I C 1.941 177.994 176.117 -0.107 0.000 1.142 211 I CA 0.595 61.874 61.300 -0.034 0.000 1.451 211 I CB -0.062 37.993 38.000 0.092 0.000 1.093 211 I HN 0.111 nan 8.210 nan 0.000 0.430 212 N N 0.931 119.489 118.700 -0.238 0.000 2.405 212 N HA 0.139 4.878 4.740 -0.002 0.000 0.175 212 N C 0.783 176.236 175.510 -0.094 0.000 1.051 212 N CA 0.216 53.099 53.050 -0.280 0.000 0.899 212 N CB 0.215 38.290 38.487 -0.685 0.000 1.000 212 N HN 0.145 nan 8.380 nan 0.000 0.451 213 A N 2.182 125.019 122.820 0.029 0.000 2.498 213 A HA 0.189 4.508 4.320 -0.002 0.000 0.239 213 A C -1.275 176.297 177.584 -0.020 0.000 1.068 213 A CA -0.799 51.283 52.037 0.075 0.000 0.766 213 A CB 0.271 19.327 19.000 0.093 0.000 1.003 213 A HN -0.034 nan 8.150 nan 0.000 0.497 214 P HA -0.109 nan 4.420 nan 0.000 0.215 214 P C 0.992 178.272 177.300 -0.033 0.000 1.153 214 P CA 0.992 64.057 63.100 -0.060 0.000 0.853 214 P CB 0.059 31.708 31.700 -0.085 0.000 0.788 215 L N -1.258 119.955 121.223 -0.016 0.000 2.650 215 L HA 0.099 4.437 4.340 -0.002 0.000 0.235 215 L C 0.516 177.379 176.870 -0.012 0.000 1.149 215 L CA 0.182 55.017 54.840 -0.009 0.000 0.887 215 L CB -0.626 41.436 42.059 0.005 0.000 1.021 215 L HN -0.028 nan 8.230 nan 0.000 0.441 216 R N 1.045 121.534 120.500 -0.018 0.000 3.387 216 R HA -0.230 4.108 4.340 -0.002 0.000 0.254 216 R C -0.115 176.168 176.300 -0.028 0.000 1.006 216 R CA 1.008 57.091 56.100 -0.028 0.000 0.677 216 R CB -1.773 28.505 30.300 -0.037 0.000 1.063 216 R HN 0.540 nan 8.270 nan 0.000 0.453 217 K N -1.505 118.888 120.400 -0.012 0.000 0.000 217 K HA 0.410 4.729 4.320 -0.002 0.000 0.000 217 K C -1.051 175.552 176.600 0.004 0.000 0.000 217 K CA -1.168 55.114 56.287 -0.008 0.000 0.000 217 K CB 1.147 33.646 32.500 -0.002 0.000 0.000 217 K HN -0.143 nan 8.250 nan 0.000 0.000 218 N N 0.625 119.331 118.700 0.010 0.000 2.430 218 N HA 0.312 5.050 4.740 -0.002 0.000 0.298 218 N C -0.517 175.014 175.510 0.036 0.000 1.130 218 N CA -0.541 52.522 53.050 0.021 0.000 0.894 218 N CB 2.012 40.514 38.487 0.024 0.000 1.209 218 N HN 0.521 nan 8.380 nan 0.000 0.503 219 V N -0.496 119.447 119.914 0.049 0.000 2.775 219 V HA 0.405 4.524 4.120 -0.002 0.000 0.299 219 V C 0.865 176.994 176.094 0.059 0.000 1.062 219 V CA -0.722 61.612 62.300 0.055 0.000 1.063 219 V CB 0.649 32.512 31.823 0.067 0.000 0.994 219 V HN 0.733 nan 8.190 nan 0.000 0.483 220 S N 3.679 119.411 115.700 0.054 0.000 2.693 220 S HA 0.460 4.929 4.470 -0.002 0.000 0.276 220 S C 0.653 175.292 174.600 0.065 0.000 1.192 220 S CA -0.330 57.905 58.200 0.058 0.000 0.994 220 S CB 1.423 64.652 63.200 0.050 0.000 1.012 220 S HN 0.987 nan 8.310 nan 0.000 0.550 221 L N 0.529 121.796 121.223 0.073 0.000 2.201 221 L HA 0.090 4.429 4.340 -0.002 0.000 0.212 221 L C 2.397 179.307 176.870 0.067 0.000 1.105 221 L CA 1.731 56.621 54.840 0.082 0.000 0.775 221 L CB -0.990 41.133 42.059 0.107 0.000 0.913 221 L HN 0.960 nan 8.230 nan 0.000 0.440 222 E N -0.443 119.791 120.200 0.058 0.000 2.072 222 E HA -0.223 4.125 4.350 -0.002 0.000 0.191 222 E C 1.903 178.529 176.600 0.043 0.000 0.985 222 E CA 1.370 57.797 56.400 0.045 0.000 0.801 222 E CB 0.080 29.806 29.700 0.043 0.000 0.750 222 E HN 0.658 nan 8.360 nan 0.000 0.452 223 E N -0.040 120.187 120.200 0.045 0.000 2.051 223 E HA -0.163 4.186 4.350 -0.002 0.000 0.192 223 E C 2.229 178.859 176.600 0.049 0.000 0.991 223 E CA 1.270 57.696 56.400 0.043 0.000 0.799 223 E CB 0.017 29.742 29.700 0.041 0.000 0.748 223 E HN 0.099 nan 8.360 nan 0.000 0.449 224 V N 1.146 121.092 119.914 0.055 0.000 2.332 224 V HA -0.227 3.892 4.120 -0.002 0.000 0.248 224 V C 2.355 178.486 176.094 0.062 0.000 1.055 224 V CA 2.028 64.364 62.300 0.059 0.000 1.038 224 V CB -1.058 30.806 31.823 0.068 0.000 0.651 224 V HN 0.432 nan 8.190 nan 0.000 0.450 225 G N -0.074 108.758 108.800 0.054 0.000 2.421 225 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.216 225 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.216 225 G C 1.390 176.316 174.900 0.044 0.000 1.171 225 G CA 1.214 46.339 45.100 0.041 0.000 0.775 225 G HN 0.620 nan 8.290 nan 0.000 0.543 226 N N 0.736 119.465 118.700 0.049 0.000 2.244 226 N HA 0.052 4.790 4.740 -0.002 0.000 0.183 226 N C 2.491 178.058 175.510 0.096 0.000 1.016 226 N CA 0.724 53.807 53.050 0.056 0.000 0.866 226 N CB -0.117 38.396 38.487 0.043 0.000 0.980 226 N HN 0.356 nan 8.380 nan 0.000 0.430 227 A N 0.778 123.665 122.820 0.111 0.000 1.902 227 A HA -0.014 4.305 4.320 -0.002 0.000 0.217 227 A C 2.335 180.057 177.584 0.231 0.000 1.181 227 A CA 1.744 53.902 52.037 0.201 0.000 0.623 227 A CB -1.138 17.962 19.000 0.167 0.000 0.818 227 A HN 0.384 nan 8.150 nan 0.000 0.443 228 G N -0.938 107.939 108.800 0.129 0.000 2.402 228 G HA2 -0.204 3.754 3.960 -0.002 0.000 0.216 228 G HA3 -0.204 3.754 3.960 -0.002 0.000 0.216 228 G C 1.587 176.486 174.900 -0.000 0.000 1.162 228 G CA 1.116 46.260 45.100 0.073 0.000 0.777 228 G HN 0.400 nan 8.290 nan 0.000 0.539 229 M N -0.055 119.541 119.600 -0.006 0.000 2.149 229 M HA -0.104 4.374 4.480 -0.002 0.000 0.261 229 M C 2.332 178.594 176.300 -0.064 0.000 1.064 229 M CA 1.533 56.784 55.300 -0.081 0.000 1.102 229 M CB -0.631 31.951 32.600 -0.031 0.000 1.369 229 M HN 0.409 nan 8.290 nan 0.000 0.408 230 Y N 1.077 121.325 120.300 -0.088 0.000 2.097 230 Y HA -0.296 4.253 4.550 -0.002 0.000 0.282 230 Y C 1.988 177.818 175.900 -0.118 0.000 1.152 230 Y CA 1.668 59.704 58.100 -0.108 0.000 1.136 230 Y CB -0.474 37.939 38.460 -0.079 0.000 0.975 230 Y HN 0.182 nan 8.280 nan 0.000 0.498 231 L N 0.614 121.648 121.223 -0.314 0.000 2.079 231 L HA -0.220 4.118 4.340 -0.002 0.000 0.210 231 L C 2.096 178.788 176.870 -0.297 0.000 1.081 231 L CA 1.642 56.259 54.840 -0.372 0.000 0.752 231 L CB -1.180 40.818 42.059 -0.101 0.000 0.896 231 L HN 0.428 nan 8.230 nan 0.000 0.433 232 L N -1.431 119.641 121.223 -0.251 0.000 2.591 232 L HA 0.052 4.390 4.340 -0.002 0.000 0.228 232 L C 1.059 177.755 176.870 -0.291 0.000 1.133 232 L CA -0.120 54.556 54.840 -0.273 0.000 0.880 232 L CB -0.418 41.377 42.059 -0.441 0.000 1.033 232 L HN 0.247 nan 8.230 nan 0.000 0.450 233 S N -2.189 113.348 115.700 -0.272 0.000 2.704 233 S HA 0.235 4.703 4.470 -0.002 0.000 0.305 233 S C 1.149 175.650 174.600 -0.166 0.000 1.107 233 S CA -0.126 57.967 58.200 -0.179 0.000 0.993 233 S CB 1.603 64.730 63.200 -0.121 0.000 1.110 233 S HN 0.152 nan 8.310 nan 0.000 0.534 234 S N 0.200 115.863 115.700 -0.061 0.000 2.469 234 S HA -0.086 4.382 4.470 -0.002 0.000 0.238 234 S C 1.573 176.103 174.600 -0.117 0.000 0.998 234 S CA 0.483 58.654 58.200 -0.049 0.000 0.957 234 S CB -0.791 62.435 63.200 0.044 0.000 0.764 234 S HN 0.548 nan 8.310 nan 0.000 0.514 235 L N 2.567 123.664 121.223 -0.210 0.000 2.187 235 L HA 0.001 4.340 4.340 -0.002 0.000 0.213 235 L C 2.160 178.891 176.870 -0.232 0.000 1.100 235 L CA 1.802 56.478 54.840 -0.273 0.000 0.765 235 L CB -0.664 41.202 42.059 -0.321 0.000 0.904 235 L HN 0.677 nan 8.230 nan 0.000 0.437 236 S N -3.088 112.361 115.700 -0.418 0.000 2.624 236 S HA 0.096 4.565 4.470 -0.002 0.000 0.246 236 S C 1.400 175.851 174.600 -0.248 0.000 1.072 236 S CA 0.075 57.997 58.200 -0.464 0.000 1.045 236 S CB -0.295 62.312 63.200 -0.988 0.000 0.851 236 S HN 0.351 nan 8.310 nan 0.000 0.480 237 S N 0.203 115.811 115.700 -0.153 0.000 2.595 237 S HA 0.096 4.565 4.470 -0.002 0.000 0.235 237 S C 1.477 176.042 174.600 -0.058 0.000 0.974 237 S CA 0.626 58.774 58.200 -0.086 0.000 0.942 237 S CB -0.543 62.625 63.200 -0.053 0.000 0.766 237 S HN 0.678 nan 8.310 nan 0.000 0.536 238 G N 0.220 108.981 108.800 -0.064 0.000 3.044 238 G HA2 0.402 4.361 3.960 -0.002 0.000 0.223 238 G HA3 0.402 4.361 3.960 -0.002 0.000 0.223 238 G C 0.009 174.885 174.900 -0.040 0.000 1.123 238 G CA -0.108 44.970 45.100 -0.037 0.000 0.765 238 G HN 0.429 nan 8.290 nan 0.000 0.546 239 V N 0.840 120.711 119.914 -0.071 0.000 2.427 239 V HA 0.715 4.834 4.120 -0.002 0.000 0.286 239 V C -0.128 175.926 176.094 -0.067 0.000 1.034 239 V CA -0.444 61.813 62.300 -0.071 0.000 0.893 239 V CB 1.304 33.063 31.823 -0.107 0.000 0.982 239 V HN 0.119 nan 8.190 nan 0.000 0.452 240 S N 2.322 117.996 115.700 -0.045 0.000 2.570 240 S HA 0.660 5.129 4.470 -0.002 0.000 0.270 240 S C 0.504 175.085 174.600 -0.032 0.000 1.149 240 S CA 0.312 58.489 58.200 -0.037 0.000 0.837 240 S CB 1.664 64.849 63.200 -0.026 0.000 1.124 240 S HN 1.938 nan 8.310 nan 0.000 0.465 241 G N 1.730 110.512 108.800 -0.030 0.000 2.225 241 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.267 241 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.267 241 G C -0.229 174.656 174.900 -0.025 0.000 1.024 241 G CA 1.055 46.136 45.100 -0.031 0.000 0.784 241 G HN 0.770 nan 8.290 nan 0.000 0.507 242 E N -0.573 119.614 120.200 -0.021 0.000 2.204 242 E HA 0.591 4.939 4.350 -0.002 0.000 0.276 242 E C -0.007 176.585 176.600 -0.014 0.000 0.974 242 E CA -0.744 55.649 56.400 -0.011 0.000 0.815 242 E CB 1.609 31.303 29.700 -0.011 0.000 1.119 242 E HN 0.229 nan 8.360 nan 0.000 0.393 243 V N 4.779 124.675 119.914 -0.030 0.000 2.311 243 V HA 0.207 4.326 4.120 -0.002 0.000 0.275 243 V C -0.665 175.348 176.094 -0.135 0.000 1.022 243 V CA -0.702 61.523 62.300 -0.126 0.000 0.830 243 V CB 0.494 32.208 31.823 -0.180 0.000 1.012 243 V HN 0.654 nan 8.190 nan 0.000 0.452 244 H N 5.077 124.012 119.070 -0.225 0.000 2.556 244 H HA 0.511 5.065 4.556 -0.003 0.000 0.310 244 H C -0.990 174.205 175.328 -0.222 0.000 1.057 244 H CA -1.226 54.739 56.048 -0.139 0.000 1.264 244 H CB 0.711 30.467 29.762 -0.009 0.000 1.404 244 H HN 0.441 nan 8.280 nan 0.000 0.462 245 F N 4.992 124.768 119.950 -0.290 0.000 2.444 245 F HA 0.233 4.759 4.527 -0.002 0.000 0.360 245 F C 0.003 175.595 175.800 -0.346 0.000 1.106 245 F CA -0.433 57.387 58.000 -0.301 0.000 1.170 245 F CB 0.872 39.633 39.000 -0.397 0.000 1.113 245 F HN 0.316 nan 8.300 nan 0.000 0.521 246 V N 3.545 123.426 119.914 -0.055 0.000 2.235 246 V HA 0.242 4.360 4.120 -0.002 0.000 0.266 246 V C -0.594 175.562 176.094 0.104 0.000 1.055 246 V CA -0.605 61.676 62.300 -0.030 0.000 0.844 246 V CB 0.405 32.197 31.823 -0.053 0.000 1.097 246 V HN 0.739 nan 8.190 nan 0.000 0.453 247 D N 2.743 123.246 120.400 0.172 0.000 2.865 247 D HA 0.301 4.940 4.640 -0.002 0.000 0.347 247 D C 0.877 177.280 176.300 0.171 0.000 1.498 247 D CA 0.024 54.147 54.000 0.205 0.000 0.787 247 D CB 0.686 41.681 40.800 0.325 0.000 1.190 247 D HN 0.617 nan 8.370 nan 0.000 0.445 248 A N 0.144 123.033 122.820 0.115 0.000 2.790 248 A HA 0.011 4.329 4.320 -0.002 0.000 0.277 248 A C 1.808 179.437 177.584 0.075 0.000 1.435 248 A CA 1.588 53.673 52.037 0.080 0.000 0.877 248 A CB -2.115 16.923 19.000 0.064 0.000 1.007 248 A HN 1.689 nan 8.150 nan 0.000 0.613 249 G N -3.441 105.424 108.800 0.107 0.000 2.148 249 G HA2 -0.387 3.571 3.960 -0.002 0.000 0.254 249 G HA3 -0.387 3.571 3.960 -0.002 0.000 0.254 249 G C 0.633 175.446 174.900 -0.146 0.000 0.981 249 G CA 1.354 46.449 45.100 -0.009 0.000 0.670 249 G HN 1.961 nan 8.290 nan 0.000 0.528 250 Y N 1.643 121.886 120.300 -0.094 0.000 2.207 250 Y HA -0.268 4.281 4.550 -0.002 0.000 0.287 250 Y C 2.828 178.597 175.900 -0.219 0.000 1.156 250 Y CA 2.557 60.580 58.100 -0.128 0.000 1.182 250 Y CB -0.158 38.281 38.460 -0.035 0.000 0.979 250 Y HN 0.695 nan 8.280 nan 0.000 0.521 251 H N -0.671 118.247 119.070 -0.254 0.000 2.460 251 H HA -0.138 4.417 4.556 -0.002 0.000 0.297 251 H C 2.043 177.111 175.328 -0.434 0.000 1.103 251 H CA 1.835 57.597 56.048 -0.477 0.000 1.292 251 H CB -1.469 27.718 29.762 -0.957 0.000 1.376 251 H HN 0.432 nan 8.280 nan 0.000 0.531 252 V N -1.187 118.165 119.914 -0.937 0.000 2.809 252 V HA -0.030 4.088 4.120 -0.002 0.000 0.256 252 V C 1.314 177.172 176.094 -0.393 0.000 1.080 252 V CA 0.268 62.219 62.300 -0.581 0.000 1.102 252 V CB -0.662 30.851 31.823 -0.517 0.000 0.705 252 V HN 0.051 nan 8.190 nan 0.000 0.475 253 M N 2.006 121.323 119.600 -0.471 0.000 2.252 253 M HA 0.269 4.748 4.480 -0.002 0.000 0.348 253 M C 1.329 177.472 176.300 -0.262 0.000 1.334 253 M CA 0.720 55.794 55.300 -0.377 0.000 1.071 253 M CB 0.004 32.301 32.600 -0.506 0.000 1.763 253 M HN 0.315 nan 8.290 nan 0.000 0.452 254 G N 3.775 112.477 108.800 -0.163 0.000 2.921 254 G HA2 0.367 4.326 3.960 -0.002 0.000 0.213 254 G HA3 0.367 4.326 3.960 -0.002 0.000 0.213 254 G C 0.411 175.281 174.900 -0.051 0.000 1.143 254 G CA 0.006 45.047 45.100 -0.098 0.000 0.764 254 G HN 0.702 nan 8.290 nan 0.000 0.542 255 M N -2.313 117.258 119.600 -0.047 0.000 3.084 255 M HA 0.621 5.099 4.480 -0.002 0.000 0.273 255 M C -0.043 176.269 176.300 0.020 0.000 1.242 255 M CA -0.941 54.371 55.300 0.021 0.000 0.819 255 M CB 0.695 33.301 32.600 0.011 0.000 1.625 255 M HN -0.043 nan 8.290 nan 0.000 0.493 256 G N 0.690 109.545 108.800 0.091 0.000 2.594 256 G HA2 0.536 4.494 3.960 -0.002 0.000 0.243 256 G HA3 0.536 4.494 3.960 -0.002 0.000 0.243 256 G C -0.042 174.822 174.900 -0.060 0.000 1.229 256 G CA -0.085 45.017 45.100 0.004 0.000 0.843 256 G HN 0.973 nan 8.290 nan 0.000 0.578 257 A N 0.018 122.762 122.820 -0.127 0.000 2.386 257 A HA 0.521 4.839 4.320 -0.002 0.000 0.246 257 A C 1.049 178.620 177.584 -0.021 0.000 1.089 257 A CA 0.469 52.458 52.037 -0.080 0.000 0.790 257 A CB 1.284 20.229 19.000 -0.092 0.000 1.042 257 A HN 1.723 nan 8.150 nan 0.000 0.497 258 V N -0.506 119.398 119.914 -0.017 0.000 3.041 258 V HA 0.092 4.211 4.120 -0.002 0.000 0.243 258 V C 1.477 177.568 176.094 -0.006 0.000 1.684 258 V CA 1.542 63.841 62.300 -0.001 0.000 1.063 258 V CB -0.941 30.883 31.823 0.002 0.000 0.978 258 V HN 1.129 nan 8.190 nan 0.000 0.413 259 E N 1.768 121.959 120.200 -0.015 0.000 2.664 259 E HA -0.416 3.932 4.350 -0.002 0.000 0.227 259 E C 1.683 178.278 176.600 -0.008 0.000 0.865 259 E CA 2.867 59.258 56.400 -0.015 0.000 1.109 259 E CB -0.857 28.831 29.700 -0.021 0.000 1.171 259 E HN 0.694 nan 8.360 nan 0.000 0.511 260 E N 0.170 120.369 120.200 -0.002 0.000 2.217 260 E HA -0.238 4.111 4.350 -0.002 0.000 0.219 260 E C -0.028 176.571 176.600 -0.002 0.000 1.070 260 E CA 2.281 58.683 56.400 0.003 0.000 0.889 260 E CB -0.172 29.539 29.700 0.017 0.000 0.768 260 E HN 0.131 nan 8.360 nan 0.000 0.465 261 K N 1.003 121.400 120.400 -0.006 0.000 2.262 261 K HA 0.177 4.496 4.320 -0.002 0.000 0.282 261 K C -0.809 175.785 176.600 -0.009 0.000 1.066 261 K CA 0.136 56.416 56.287 -0.012 0.000 0.901 261 K CB 1.222 33.708 32.500 -0.023 0.000 1.089 261 K HN 0.004 nan 8.250 nan 0.000 0.476 262 D N 2.214 122.609 120.400 -0.009 0.000 2.740 262 D HA 0.080 4.718 4.640 -0.002 0.000 0.301 262 D C -0.125 176.171 176.300 -0.007 0.000 1.408 262 D CA 0.101 54.097 54.000 -0.007 0.000 0.808 262 D CB 0.526 41.322 40.800 -0.007 0.000 1.128 262 D HN 0.390 nan 8.370 nan 0.000 0.465 263 N N 0.788 119.484 118.700 -0.008 0.000 2.142 263 N HA -0.136 4.603 4.740 -0.002 0.000 0.186 263 N C 1.485 176.992 175.510 -0.005 0.000 1.023 263 N CA 0.979 54.025 53.050 -0.007 0.000 0.852 263 N CB 0.239 38.720 38.487 -0.009 0.000 0.998 263 N HN -0.070 nan 8.380 nan 0.000 0.424 264 K N -0.453 119.945 120.400 -0.004 0.000 2.603 264 K HA 0.502 4.821 4.320 -0.002 0.000 0.202 264 K C -1.325 175.276 176.600 0.001 0.000 1.279 264 K CA 0.095 56.382 56.287 -0.001 0.000 1.056 264 K CB 0.412 32.912 32.500 0.000 0.000 1.062 264 K HN 0.103 nan 8.250 nan 0.000 0.606 265 A N 0.414 123.234 122.820 -0.001 0.000 1.740 265 A HA -0.061 4.258 4.320 -0.002 0.000 0.325 265 A C -0.358 177.230 177.584 0.006 0.000 1.042 265 A CA 1.061 53.099 52.037 0.001 0.000 0.567 265 A CB -1.996 17.005 19.000 0.002 0.000 1.864 265 A HN 0.190 nan 8.150 nan 0.000 0.275 266 T N 3.288 117.845 114.554 0.005 0.000 2.908 266 T HA 0.628 4.977 4.350 -0.002 0.000 0.290 266 T C 0.237 174.952 174.700 0.024 0.000 1.034 266 T CA -0.722 61.387 62.100 0.014 0.000 1.010 266 T CB 1.105 69.974 68.868 0.000 0.000 1.068 266 T HN 0.784 nan 8.240 nan 0.000 0.481 267 L N 2.625 123.881 121.223 0.055 0.000 2.490 267 L HA 0.082 4.421 4.340 -0.002 0.000 0.274 267 L C 1.275 178.193 176.870 0.080 0.000 1.201 267 L CA 0.162 55.057 54.840 0.093 0.000 0.869 267 L CB 0.138 42.303 42.059 0.177 0.000 1.123 267 L HN 0.569 nan 8.230 nan 0.000 0.484 268 L N 3.869 125.140 121.223 0.080 0.000 2.275 268 L HA -0.190 4.148 4.340 -0.002 0.000 0.215 268 L C 1.656 178.602 176.870 0.127 0.000 1.119 268 L CA 1.368 56.252 54.840 0.073 0.000 0.790 268 L CB -0.839 41.284 42.059 0.106 0.000 0.919 268 L HN 0.740 nan 8.230 nan 0.000 0.443 269 W N 0.564 121.861 121.300 -0.005 0.000 2.381 269 W HA -0.186 4.471 4.660 -0.003 0.000 0.301 269 W C 1.260 177.808 176.519 0.048 0.000 1.205 269 W CA 1.101 58.474 57.345 0.046 0.000 1.285 269 W CB 0.070 29.605 29.460 0.124 0.000 1.133 269 W HN 0.196 nan 8.180 nan 0.000 0.521 270 D N 0.931 121.397 120.400 0.109 0.000 2.392 270 D HA -0.048 4.591 4.640 -0.002 0.000 0.228 270 D C 1.790 178.013 176.300 -0.128 0.000 1.003 270 D CA 1.003 54.995 54.000 -0.013 0.000 0.917 270 D CB -0.093 40.747 40.800 0.067 0.000 0.890 270 D HN 0.306 nan 8.370 nan 0.000 0.532 271 L N -0.924 120.177 121.223 -0.204 0.000 2.749 271 L HA 0.104 4.442 4.340 -0.002 0.000 0.242 271 L C 0.101 176.711 176.870 -0.433 0.000 1.103 271 L CA 0.106 54.753 54.840 -0.321 0.000 0.906 271 L CB 0.723 42.546 42.059 -0.393 0.000 1.228 271 L HN -0.062 nan 8.230 nan 0.000 0.517 272 H N 1.079 120.041 119.070 -0.181 0.000 2.587 272 H HA 0.325 4.879 4.556 -0.003 0.000 0.325 272 H C -0.063 175.053 175.328 -0.353 0.000 1.012 272 H CA -0.618 55.310 56.048 -0.200 0.000 1.213 272 H CB 1.323 31.006 29.762 -0.131 0.000 1.431 272 H HN -0.006 nan 8.280 nan 0.000 0.492 273 K N 1.009 121.321 120.400 -0.146 0.000 3.341 273 K HA -0.178 4.140 4.320 -0.002 0.000 0.305 273 K C -0.025 176.367 176.600 -0.347 0.000 1.270 273 K CA 0.931 57.081 56.287 -0.229 0.000 0.897 273 K CB -0.420 31.936 32.500 -0.242 0.000 1.264 273 K HN 0.474 nan 8.250 nan 0.000 0.468 274 E N 0.952 120.942 120.200 -0.348 0.000 2.531 274 E HA 0.232 4.581 4.350 -0.002 0.000 0.323 274 E C -1.425 175.054 176.600 -0.201 0.000 0.908 274 E CA -0.172 56.042 56.400 -0.310 0.000 0.792 274 E CB 1.307 30.674 29.700 -0.554 0.000 1.360 274 E HN 0.188 nan 8.360 nan 0.000 0.394 275 Q N 0.000 119.732 119.800 -0.114 0.000 2.315 275 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 275 Q CA 0.000 55.755 55.803 -0.079 0.000 1.022 275 Q CB 0.000 28.697 28.738 -0.068 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481