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 1sj9_1_E DATA FIRST_RESID 5004 DATA SEQUENCE SDVFHLGLTK NDLQGAQLAI VPGDPERVEK IAALMDKPVK LASHREFTSW DATA SEQUENCE RAELDGKAVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APMEFPAVAD FACTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRRFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 5004 S HA 0.000 nan 4.470 nan 0.000 0.327 5004 S C 0.000 174.619 174.600 0.032 0.000 1.055 5004 S CA 0.000 58.209 58.200 0.015 0.000 1.107 5004 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 5005 D N 0.519 120.934 120.400 0.026 0.000 2.389 5005 D HA 0.209 4.794 4.640 -0.091 0.000 0.206 5005 D C 0.912 177.247 176.300 0.059 0.000 1.055 5005 D CA 1.172 55.193 54.000 0.036 0.000 0.856 5005 D CB 0.769 41.582 40.800 0.021 0.000 0.957 5005 D HN 0.523 nan 8.370 nan 0.000 0.509 5006 V N -2.508 117.448 119.914 0.070 0.000 3.267 5006 V HA 0.459 4.525 4.120 -0.091 0.000 0.317 5006 V C 0.568 176.804 176.094 0.238 0.000 1.131 5006 V CA -0.789 61.584 62.300 0.122 0.000 1.031 5006 V CB 1.511 33.379 31.823 0.075 0.000 1.159 5006 V HN -0.043 nan 8.190 nan 0.000 0.454 5007 F N -1.061 118.965 119.950 0.127 0.000 2.704 5007 F HA 0.356 4.828 4.527 -0.091 0.000 0.304 5007 F C 1.560 177.502 175.800 0.235 0.000 1.094 5007 F CA 0.343 58.453 58.000 0.183 0.000 1.275 5007 F CB 0.462 39.608 39.000 0.243 0.000 1.073 5007 F HN 0.762 nan 8.300 nan 0.000 0.586 5008 H N -1.218 117.874 119.070 0.037 0.000 2.573 5008 H HA 0.239 4.741 4.556 -0.089 0.000 0.236 5008 H C 1.883 177.339 175.328 0.213 0.000 0.907 5008 H CA 0.586 56.698 56.048 0.107 0.000 1.058 5008 H CB -0.130 29.808 29.762 0.293 0.000 1.417 5008 H HN 0.034 nan 8.280 nan 0.000 0.425 5009 L N -0.349 120.992 121.223 0.195 0.000 2.141 5009 L HA 0.100 4.386 4.340 -0.091 0.000 0.209 5009 L C 1.616 178.385 176.870 -0.168 0.000 1.094 5009 L CA 1.164 56.067 54.840 0.105 0.000 0.763 5009 L CB -0.347 41.705 42.059 -0.013 0.000 0.908 5009 L HN 0.590 nan 8.230 nan 0.000 0.437 5010 G N 0.253 108.843 108.800 -0.351 0.000 2.159 5010 G HA2 -0.271 3.635 3.960 -0.091 0.000 0.256 5010 G HA3 -0.271 3.635 3.960 -0.091 0.000 0.256 5010 G C 0.165 174.862 174.900 -0.340 0.000 0.977 5010 G CA 0.061 44.691 45.100 -0.782 0.000 0.652 5010 G HN 0.209 nan 8.290 nan 0.000 0.531 5011 L N -0.293 120.838 121.223 -0.153 0.000 2.400 5011 L HA 0.807 5.093 4.340 -0.091 0.000 0.264 5011 L C 0.863 177.713 176.870 -0.034 0.000 1.061 5011 L CA -0.395 54.407 54.840 -0.063 0.000 0.799 5011 L CB 1.903 43.945 42.059 -0.030 0.000 1.240 5011 L HN 0.192 nan 8.230 nan 0.000 0.461 5012 T N -0.742 113.802 114.554 -0.017 0.000 2.942 5012 T HA 0.188 4.484 4.350 -0.091 0.000 0.289 5012 T C 0.392 175.090 174.700 -0.003 0.000 1.044 5012 T CA -0.663 61.434 62.100 -0.005 0.000 1.023 5012 T CB 1.337 70.204 68.868 -0.002 0.000 1.123 5012 T HN 0.408 nan 8.240 nan 0.000 0.512 5013 K N 2.220 122.621 120.400 0.002 0.000 2.743 5013 K HA 0.064 4.330 4.320 -0.091 0.000 0.219 5013 K C 0.469 177.067 176.600 -0.002 0.000 1.003 5013 K CA 0.401 56.688 56.287 0.001 0.000 1.156 5013 K CB -0.672 31.831 32.500 0.005 0.000 0.932 5013 K HN 0.544 nan 8.250 nan 0.000 0.490 5014 N N -0.439 118.258 118.700 -0.004 0.000 2.067 5014 N HA 0.018 4.703 4.740 -0.091 0.000 0.227 5014 N C -0.110 175.395 175.510 -0.008 0.000 1.348 5014 N CA 0.030 53.077 53.050 -0.005 0.000 0.879 5014 N CB 0.676 39.161 38.487 -0.003 0.000 1.109 5014 N HN -0.040 nan 8.380 nan 0.000 0.501 5015 D N -0.030 120.364 120.400 -0.009 0.000 2.328 5015 D HA 0.174 4.759 4.640 -0.091 0.000 0.226 5015 D C 1.213 177.507 176.300 -0.011 0.000 1.066 5015 D CA 0.409 54.402 54.000 -0.012 0.000 0.861 5015 D CB 0.388 41.179 40.800 -0.015 0.000 0.912 5015 D HN 0.423 nan 8.370 nan 0.000 0.521 5016 L N -1.229 119.987 121.223 -0.011 0.000 2.577 5016 L HA 0.196 4.481 4.340 -0.091 0.000 0.225 5016 L C -0.113 176.749 176.870 -0.013 0.000 1.053 5016 L CA -0.248 54.584 54.840 -0.013 0.000 0.866 5016 L CB -0.251 41.795 42.059 -0.021 0.000 1.132 5016 L HN -0.226 nan 8.230 nan 0.000 0.486 5017 Q N 1.180 120.973 119.800 -0.012 0.000 2.448 5017 Q HA -0.173 4.113 4.340 -0.091 0.000 0.357 5017 Q C 0.972 176.964 176.000 -0.014 0.000 1.443 5017 Q CA 0.755 56.551 55.803 -0.011 0.000 0.996 5017 Q CB -1.724 27.009 28.738 -0.008 0.000 1.180 5017 Q HN 0.687 nan 8.270 nan 0.000 0.338 5018 G N -1.036 107.754 108.800 -0.017 0.000 2.454 5018 G HA2 -0.278 3.628 3.960 -0.091 0.000 0.225 5018 G HA3 -0.278 3.628 3.960 -0.091 0.000 0.225 5018 G C 1.093 175.973 174.900 -0.032 0.000 1.138 5018 G CA 1.222 46.310 45.100 -0.021 0.000 0.667 5018 G HN 1.681 nan 8.290 nan 0.000 0.512 5019 A N -0.525 122.274 122.820 -0.035 0.000 2.545 5019 A HA -0.414 3.851 4.320 -0.091 0.000 0.266 5019 A C 1.648 179.188 177.584 -0.074 0.000 2.597 5019 A CA 4.180 56.186 52.037 -0.053 0.000 1.029 5019 A CB -1.343 17.623 19.000 -0.056 0.000 0.447 5019 A HN 1.936 nan 8.150 nan 0.000 0.406 5020 Q N -3.544 116.197 119.800 -0.099 0.000 2.342 5020 Q HA -0.199 4.087 4.340 -0.091 0.000 0.196 5020 Q C -0.287 175.611 176.000 -0.170 0.000 0.629 5020 Q CA 1.242 56.975 55.803 -0.116 0.000 1.365 5020 Q CB -1.372 27.324 28.738 -0.070 0.000 1.406 5020 Q HN 1.009 nan 8.270 nan 0.000 0.840 5021 L N -1.001 120.109 121.223 -0.189 0.000 2.472 5021 L HA 0.866 5.152 4.340 -0.091 0.000 0.260 5021 L C -1.829 174.903 176.870 -0.232 0.000 0.963 5021 L CA -0.066 54.643 54.840 -0.219 0.000 0.829 5021 L CB 1.999 43.980 42.059 -0.129 0.000 1.348 5021 L HN 0.043 nan 8.230 nan 0.000 0.408 5022 A N 4.377 127.026 122.820 -0.285 0.000 2.609 5022 A HA 0.814 5.080 4.320 -0.091 0.000 0.291 5022 A C -1.732 175.782 177.584 -0.118 0.000 1.096 5022 A CA -0.521 51.396 52.037 -0.199 0.000 0.684 5022 A CB 1.616 20.457 19.000 -0.265 0.000 1.282 5022 A HN 0.585 nan 8.150 nan 0.000 0.412 5023 I N 1.359 121.904 120.570 -0.042 0.000 2.418 5023 I HA 0.475 4.591 4.170 -0.091 0.000 0.287 5023 I C -0.651 175.485 176.117 0.031 0.000 1.008 5023 I CA -1.019 60.278 61.300 -0.005 0.000 1.104 5023 I CB 2.072 40.064 38.000 -0.014 0.000 1.264 5023 I HN 0.486 nan 8.210 nan 0.000 0.438 5024 V N 5.356 125.305 119.914 0.059 0.000 2.284 5024 V HA 0.602 4.668 4.120 -0.091 0.000 0.274 5024 V C -2.661 173.460 176.094 0.044 0.000 1.023 5024 V CA -1.565 60.779 62.300 0.072 0.000 0.808 5024 V CB 0.594 32.489 31.823 0.121 0.000 1.035 5024 V HN 0.476 nan 8.190 nan 0.000 0.445 5025 P HA 0.465 nan 4.420 nan 0.000 0.314 5025 P C 0.841 178.152 177.300 0.017 0.000 1.306 5025 P CA 0.068 63.175 63.100 0.012 0.000 0.782 5025 P CB 2.025 33.722 31.700 -0.005 0.000 1.337 5026 G N 0.311 109.109 108.800 -0.004 0.000 2.752 5026 G HA2 -0.073 3.832 3.960 -0.091 0.000 0.209 5026 G HA3 -0.073 3.832 3.960 -0.091 0.000 0.209 5026 G C -0.101 174.807 174.900 0.013 0.000 1.392 5026 G CA 0.744 45.841 45.100 -0.006 0.000 0.873 5026 G HN 0.720 nan 8.290 nan 0.000 0.586 5027 D N 0.720 121.119 120.400 -0.003 0.000 2.357 5027 D HA 0.256 4.842 4.640 -0.091 0.000 0.242 5027 D C -1.425 174.885 176.300 0.016 0.000 1.153 5027 D CA -1.473 52.530 54.000 0.005 0.000 0.918 5027 D CB 1.115 41.908 40.800 -0.012 0.000 1.181 5027 D HN 0.155 nan 8.370 nan 0.000 0.435 5028 P HA -0.132 nan 4.420 nan 0.000 0.221 5028 P C 1.121 178.426 177.300 0.007 0.000 1.155 5028 P CA 0.938 64.071 63.100 0.055 0.000 0.812 5028 P CB 0.182 31.939 31.700 0.094 0.000 0.801 5029 E N 0.845 121.042 120.200 -0.006 0.000 2.233 5029 E HA -0.229 4.067 4.350 -0.091 0.000 0.199 5029 E C 1.958 178.509 176.600 -0.082 0.000 1.004 5029 E CA 1.564 57.944 56.400 -0.034 0.000 0.819 5029 E CB -0.377 29.306 29.700 -0.028 0.000 0.738 5029 E HN 0.024 nan 8.360 nan 0.000 0.478 5030 R N -0.561 119.892 120.500 -0.077 0.000 2.090 5030 R HA 0.092 4.378 4.340 -0.091 0.000 0.219 5030 R C 2.455 178.662 176.300 -0.156 0.000 1.100 5030 R CA 1.101 57.139 56.100 -0.103 0.000 0.991 5030 R CB -0.744 29.514 30.300 -0.070 0.000 0.893 5030 R HN 0.298 nan 8.270 nan 0.000 0.443 5031 V N 0.450 120.285 119.914 -0.132 0.000 2.867 5031 V HA -0.195 3.871 4.120 -0.091 0.000 0.260 5031 V C 1.711 177.511 176.094 -0.489 0.000 1.099 5031 V CA 2.071 64.268 62.300 -0.171 0.000 1.122 5031 V CB -0.582 31.231 31.823 -0.017 0.000 0.708 5031 V HN 0.394 nan 8.190 nan 0.000 0.490 5032 E N 1.181 120.994 120.200 -0.646 0.000 2.140 5032 E HA -0.080 4.216 4.350 -0.091 0.000 0.191 5032 E C 2.005 178.062 176.600 -0.905 0.000 0.973 5032 E CA 0.984 56.571 56.400 -1.355 0.000 0.829 5032 E CB -0.416 28.797 29.700 -0.812 0.000 0.781 5032 E HN 0.423 nan 8.360 nan 0.000 0.466 5033 K N 0.434 120.552 120.400 -0.470 0.000 2.305 5033 K HA 0.197 4.462 4.320 -0.091 0.000 0.199 5033 K C 1.749 178.203 176.600 -0.243 0.000 1.047 5033 K CA 0.485 56.589 56.287 -0.305 0.000 0.976 5033 K CB -0.125 32.260 32.500 -0.192 0.000 0.765 5033 K HN 0.203 nan 8.250 nan 0.000 0.474 5034 I N 0.520 120.945 120.570 -0.241 0.000 2.226 5034 I HA -0.211 3.904 4.170 -0.091 0.000 0.245 5034 I C 1.974 178.002 176.117 -0.149 0.000 1.100 5034 I CA 1.510 62.715 61.300 -0.158 0.000 1.374 5034 I CB -0.978 36.944 38.000 -0.129 0.000 1.057 5034 I HN 0.128 nan 8.210 nan 0.000 0.413 5035 A N 0.626 123.314 122.820 -0.219 0.000 2.014 5035 A HA 0.051 4.316 4.320 -0.091 0.000 0.218 5035 A C 2.420 179.942 177.584 -0.104 0.000 1.163 5035 A CA 1.254 53.216 52.037 -0.125 0.000 0.652 5035 A CB -0.496 18.458 19.000 -0.077 0.000 0.808 5035 A HN 0.407 nan 8.150 nan 0.000 0.449 5036 A N -0.908 121.799 122.820 -0.188 0.000 2.216 5036 A HA 0.139 4.404 4.320 -0.091 0.000 0.214 5036 A C 1.684 179.228 177.584 -0.066 0.000 1.160 5036 A CA 0.973 52.938 52.037 -0.119 0.000 0.725 5036 A CB -0.247 18.658 19.000 -0.159 0.000 0.784 5036 A HN 0.361 nan 8.150 nan 0.000 0.472 5037 L N -1.484 119.698 121.223 -0.067 0.000 2.416 5037 L HA 0.297 4.582 4.340 -0.091 0.000 0.216 5037 L C 1.008 177.863 176.870 -0.024 0.000 1.098 5037 L CA 0.866 55.680 54.840 -0.042 0.000 0.840 5037 L CB -0.951 41.081 42.059 -0.045 0.000 0.981 5037 L HN 0.400 nan 8.230 nan 0.000 0.462 5038 M N -0.039 119.550 119.600 -0.018 0.000 2.471 5038 M HA 0.182 4.607 4.480 -0.091 0.000 0.309 5038 M C 0.052 176.359 176.300 0.011 0.000 1.186 5038 M CA -0.573 54.726 55.300 -0.003 0.000 1.008 5038 M CB 1.400 34.001 32.600 0.002 0.000 1.551 5038 M HN 0.061 nan 8.290 nan 0.000 0.477 5039 D N 1.001 121.409 120.400 0.014 0.000 2.283 5039 D HA 0.174 4.760 4.640 -0.091 0.000 0.248 5039 D C -0.782 175.540 176.300 0.036 0.000 1.072 5039 D CA -0.293 53.721 54.000 0.022 0.000 0.929 5039 D CB 0.893 41.701 40.800 0.014 0.000 1.182 5039 D HN 0.627 nan 8.370 nan 0.000 0.433 5040 K N -0.830 119.596 120.400 0.043 0.000 3.239 5040 K HA -0.104 4.162 4.320 -0.091 0.000 0.270 5040 K C -2.459 174.192 176.600 0.086 0.000 1.083 5040 K CA -0.091 56.227 56.287 0.052 0.000 0.782 5040 K CB -1.698 30.823 32.500 0.035 0.000 1.290 5040 K HN 0.436 nan 8.250 nan 0.000 0.474 5041 P HA 0.037 nan 4.420 nan 0.000 0.266 5041 P C -0.602 176.822 177.300 0.207 0.000 1.195 5041 P CA -0.090 63.160 63.100 0.251 0.000 0.768 5041 P CB 0.854 32.745 31.700 0.320 0.000 0.838 5042 V N 2.991 123.014 119.914 0.182 0.000 2.675 5042 V HA 0.140 4.206 4.120 -0.091 0.000 0.266 5042 V C 0.063 175.971 176.094 -0.311 0.000 0.974 5042 V CA -0.960 61.306 62.300 -0.057 0.000 0.890 5042 V CB 0.951 32.755 31.823 -0.032 0.000 1.055 5042 V HN 0.479 nan 8.190 nan 0.000 0.477 5043 K N 4.138 123.988 120.400 -0.917 0.000 2.402 5043 K HA 0.267 4.533 4.320 -0.091 0.000 0.279 5043 K C 0.198 176.430 176.600 -0.613 0.000 1.082 5043 K CA 0.254 55.669 56.287 -1.453 0.000 1.080 5043 K CB 0.638 31.966 32.500 -1.953 0.000 0.899 5043 K HN 0.612 nan 8.250 nan 0.000 0.469 5044 L N 3.005 123.995 121.223 -0.388 0.000 2.145 5044 L HA 0.170 4.455 4.340 -0.091 0.000 0.201 5044 L C 1.094 177.905 176.870 -0.099 0.000 1.075 5044 L CA 0.906 55.641 54.840 -0.174 0.000 0.773 5044 L CB -0.137 41.875 42.059 -0.079 0.000 0.936 5044 L HN 0.927 nan 8.230 nan 0.000 0.451 5045 A N -1.530 121.257 122.820 -0.055 0.000 2.733 5045 A HA 0.672 4.937 4.320 -0.091 0.000 0.299 5045 A C -0.785 176.866 177.584 0.110 0.000 1.252 5045 A CA 0.263 52.354 52.037 0.091 0.000 0.677 5045 A CB 1.453 20.588 19.000 0.225 0.000 1.361 5045 A HN -0.059 nan 8.150 nan 0.000 0.528 5046 S N -0.008 115.840 115.700 0.246 0.000 2.810 5046 S HA 0.343 4.759 4.470 -0.091 0.000 0.155 5046 S C -1.993 172.670 174.600 0.106 0.000 0.649 5046 S CA -0.389 57.903 58.200 0.153 0.000 0.817 5046 S CB -0.954 62.274 63.200 0.047 0.000 1.488 5046 S HN 0.978 nan 8.310 nan 0.000 0.504 5047 H N 3.439 122.526 119.070 0.028 0.000 2.505 5047 H HA 0.792 5.294 4.556 -0.090 0.000 0.338 5047 H C 0.728 175.987 175.328 -0.115 0.000 1.057 5047 H CA -0.061 55.973 56.048 -0.024 0.000 1.202 5047 H CB 1.052 30.822 29.762 0.013 0.000 1.466 5047 H HN 0.579 nan 8.280 nan 0.000 0.499 5048 R N 0.654 121.085 120.500 -0.114 0.000 3.840 5048 R HA -0.201 4.084 4.340 -0.091 0.000 0.475 5048 R C 0.724 176.788 176.300 -0.394 0.000 0.241 5048 R CA 0.571 56.475 56.100 -0.326 0.000 1.492 5048 R CB -0.629 29.349 30.300 -0.537 0.000 1.021 5048 R HN 0.724 nan 8.270 nan 0.000 0.556 5049 E N 1.247 121.042 120.200 -0.676 0.000 2.526 5049 E HA 0.027 4.323 4.350 -0.091 0.000 0.198 5049 E C -0.101 176.411 176.600 -0.145 0.000 1.091 5049 E CA 0.431 56.601 56.400 -0.384 0.000 0.880 5049 E CB -0.316 29.223 29.700 -0.267 0.000 0.873 5049 E HN 0.207 nan 8.360 nan 0.000 0.527 5050 F N 0.831 120.827 119.950 0.077 0.000 2.329 5050 F HA 0.224 4.697 4.527 -0.089 0.000 0.362 5050 F C 0.371 176.238 175.800 0.111 0.000 1.113 5050 F CA -0.739 57.314 58.000 0.088 0.000 1.212 5050 F CB 0.698 39.751 39.000 0.088 0.000 1.509 5050 F HN -0.383 nan 8.300 nan 0.000 0.546 5051 T N 1.503 116.220 114.554 0.271 0.000 2.753 5051 T HA 0.319 4.615 4.350 -0.091 0.000 0.297 5051 T C -0.018 174.857 174.700 0.292 0.000 0.981 5051 T CA -0.734 61.516 62.100 0.249 0.000 0.956 5051 T CB 0.927 69.935 68.868 0.233 0.000 0.936 5051 T HN 0.520 nan 8.240 nan 0.000 0.463 5052 S N 2.503 118.351 115.700 0.248 0.000 2.482 5052 S HA 0.757 5.173 4.470 -0.091 0.000 0.303 5052 S C -1.331 173.394 174.600 0.209 0.000 1.091 5052 S CA -0.998 57.348 58.200 0.242 0.000 1.057 5052 S CB 1.137 64.421 63.200 0.139 0.000 1.031 5052 S HN 0.641 nan 8.310 nan 0.000 0.485 5053 W N 1.149 122.465 121.300 0.027 0.000 2.781 5053 W HA 0.683 5.288 4.660 -0.091 0.000 0.345 5053 W C 0.310 176.832 176.519 0.005 0.000 1.085 5053 W CA -0.898 56.457 57.345 0.017 0.000 1.198 5053 W CB 1.787 31.255 29.460 0.012 0.000 1.423 5053 W HN 0.781 nan 8.180 nan 0.000 0.532 5054 R N 1.510 122.128 120.500 0.197 0.000 2.637 5054 R HA 0.884 5.170 4.340 -0.091 0.000 0.291 5054 R C -0.811 175.575 176.300 0.142 0.000 0.963 5054 R CA -0.383 55.788 56.100 0.118 0.000 0.901 5054 R CB 1.425 31.751 30.300 0.043 0.000 1.160 5054 R HN 0.618 nan 8.270 nan 0.000 0.457 5055 A N 2.684 125.561 122.820 0.095 0.000 2.567 5055 A HA 0.587 4.853 4.320 -0.091 0.000 0.289 5055 A C -1.587 176.020 177.584 0.039 0.000 1.177 5055 A CA -0.705 51.379 52.037 0.079 0.000 0.694 5055 A CB 1.798 20.846 19.000 0.080 0.000 1.292 5055 A HN 0.666 nan 8.150 nan 0.000 0.425 5056 E N -1.194 119.023 120.200 0.029 0.000 2.299 5056 E HA 0.792 5.087 4.350 -0.091 0.000 0.265 5056 E C -1.962 174.642 176.600 0.005 0.000 0.911 5056 E CA -0.387 56.021 56.400 0.013 0.000 0.789 5056 E CB 1.968 31.676 29.700 0.013 0.000 1.246 5056 E HN 0.469 nan 8.360 nan 0.000 0.427 5057 L N 2.938 124.160 121.223 -0.002 0.000 2.752 5057 L HA 0.279 4.564 4.340 -0.091 0.000 0.257 5057 L C -1.520 175.345 176.870 -0.009 0.000 0.968 5057 L CA -0.010 54.826 54.840 -0.007 0.000 0.953 5057 L CB 1.332 43.383 42.059 -0.012 0.000 1.286 5057 L HN 0.634 nan 8.230 nan 0.000 0.443 5058 D N 3.538 123.933 120.400 -0.007 0.000 2.772 5058 D HA -0.134 4.451 4.640 -0.091 0.000 0.233 5058 D C 1.187 177.483 176.300 -0.007 0.000 1.143 5058 D CA 2.007 56.002 54.000 -0.008 0.000 0.700 5058 D CB -1.053 39.741 40.800 -0.011 0.000 1.076 5058 D HN 1.194 nan 8.370 nan 0.000 0.430 5059 G N -1.273 107.524 108.800 -0.005 0.000 2.143 5059 G HA2 -0.342 3.563 3.960 -0.091 0.000 0.248 5059 G HA3 -0.342 3.563 3.960 -0.091 0.000 0.248 5059 G C 0.120 175.016 174.900 -0.007 0.000 0.991 5059 G CA 0.528 45.625 45.100 -0.004 0.000 0.689 5059 G HN 0.340 nan 8.290 nan 0.000 0.522 5060 K N 0.122 120.517 120.400 -0.009 0.000 2.164 5060 K HA 0.793 5.058 4.320 -0.091 0.000 0.258 5060 K C 0.349 176.942 176.600 -0.012 0.000 0.951 5060 K CA -0.112 56.167 56.287 -0.013 0.000 0.844 5060 K CB 1.851 34.340 32.500 -0.018 0.000 1.099 5060 K HN 0.671 nan 8.250 nan 0.000 0.435 5061 A N 1.881 124.692 122.820 -0.015 0.000 2.363 5061 A HA 0.562 4.827 4.320 -0.091 0.000 0.270 5061 A C -0.434 177.136 177.584 -0.023 0.000 1.121 5061 A CA -0.453 51.576 52.037 -0.013 0.000 0.800 5061 A CB 0.416 19.407 19.000 -0.014 0.000 1.052 5061 A HN 0.369 nan 8.150 nan 0.000 0.493 5062 V N 3.292 123.197 119.914 -0.015 0.000 2.888 5062 V HA 0.399 4.465 4.120 -0.091 0.000 0.309 5062 V C -0.849 175.239 176.094 -0.009 0.000 1.114 5062 V CA -0.318 61.967 62.300 -0.026 0.000 0.940 5062 V CB 1.975 33.785 31.823 -0.022 0.000 1.021 5062 V HN 0.815 nan 8.190 nan 0.000 0.426 5063 I N 3.221 123.772 120.570 -0.032 0.000 2.460 5063 I HA 0.546 4.661 4.170 -0.091 0.000 0.298 5063 I C -0.209 175.913 176.117 0.009 0.000 0.989 5063 I CA -0.309 60.989 61.300 -0.002 0.000 1.173 5063 I CB 2.084 40.066 38.000 -0.030 0.000 1.338 5063 I HN 0.341 nan 8.210 nan 0.000 0.456 5064 V N 5.487 125.442 119.914 0.067 0.000 2.384 5064 V HA 0.204 4.270 4.120 -0.091 0.000 0.257 5064 V C -0.370 175.792 176.094 0.114 0.000 0.969 5064 V CA -0.510 61.830 62.300 0.066 0.000 0.910 5064 V CB 0.790 32.645 31.823 0.054 0.000 1.150 5064 V HN 0.821 nan 8.190 nan 0.000 0.481 5065 C N 3.163 122.523 119.300 0.100 0.000 2.405 5065 C HA 0.761 5.167 4.460 -0.091 0.000 0.365 5065 C C 1.201 176.266 174.990 0.124 0.000 1.233 5065 C CA -0.034 59.064 59.018 0.133 0.000 2.230 5065 C CB 1.090 28.893 27.740 0.106 0.000 2.443 5065 C HN 0.864 nan 8.230 nan 0.000 0.556 5066 S N 2.627 118.423 115.700 0.160 0.000 2.616 5066 S HA 0.423 4.839 4.470 -0.091 0.000 0.277 5066 S C 0.771 175.488 174.600 0.194 0.000 1.234 5066 S CA 0.180 58.467 58.200 0.145 0.000 1.028 5066 S CB 1.524 64.806 63.200 0.136 0.000 0.988 5066 S HN 0.927 nan 8.310 nan 0.000 0.522 5067 T N -0.441 114.203 114.554 0.149 0.000 2.953 5067 T HA 0.554 4.850 4.350 -0.091 0.000 0.247 5067 T C 1.317 176.160 174.700 0.238 0.000 1.029 5067 T CA 0.645 62.843 62.100 0.164 0.000 1.144 5067 T CB -1.034 67.878 68.868 0.073 0.000 0.870 5067 T HN 1.815 nan 8.240 nan 0.000 0.446 5068 G N 1.537 110.419 108.800 0.137 0.000 2.395 5068 G HA2 0.062 3.967 3.960 -0.091 0.000 0.201 5068 G HA3 0.062 3.967 3.960 -0.091 0.000 0.201 5068 G C -1.384 173.541 174.900 0.042 0.000 1.206 5068 G CA -0.360 44.798 45.100 0.096 0.000 1.210 5068 G HN 0.484 nan 8.290 nan 0.000 0.557 5069 I N 2.780 123.370 120.570 0.034 0.000 2.411 5069 I HA 0.585 4.700 4.170 -0.091 0.000 0.284 5069 I C 0.913 177.037 176.117 0.012 0.000 1.012 5069 I CA 0.868 62.170 61.300 0.003 0.000 1.119 5069 I CB -0.048 37.947 38.000 -0.008 0.000 1.261 5069 I HN 2.310 nan 8.210 nan 0.000 0.448 5070 G N 4.239 113.036 108.800 -0.004 0.000 2.733 5070 G HA2 -0.107 3.799 3.960 -0.091 0.000 0.686 5070 G HA3 -0.107 3.799 3.960 -0.091 0.000 0.686 5070 G C 0.739 175.645 174.900 0.011 0.000 1.373 5070 G CA -0.368 44.731 45.100 -0.001 0.000 0.838 5070 G HN 0.926 nan 8.290 nan 0.000 0.588 5071 G N 0.579 109.382 108.800 0.005 0.000 2.475 5071 G HA2 0.018 3.924 3.960 -0.091 0.000 0.220 5071 G HA3 0.018 3.924 3.960 -0.091 0.000 0.220 5071 G C 0.145 175.055 174.900 0.016 0.000 1.125 5071 G CA 2.098 47.203 45.100 0.009 0.000 0.755 5071 G HN 0.700 nan 8.290 nan 0.000 0.565 5072 P HA -0.163 nan 4.420 nan 0.000 0.214 5072 P C 2.510 179.844 177.300 0.056 0.000 1.163 5072 P CA 2.454 65.558 63.100 0.007 0.000 0.889 5072 P CB -0.247 31.457 31.700 0.006 0.000 0.790 5073 S N -1.584 114.177 115.700 0.103 0.000 2.343 5073 S HA -0.171 4.245 4.470 -0.091 0.000 0.219 5073 S C 2.020 176.710 174.600 0.150 0.000 1.033 5073 S CA 2.130 60.468 58.200 0.230 0.000 1.014 5073 S CB -2.136 61.205 63.200 0.234 0.000 0.915 5073 S HN 0.095 nan 8.310 nan 0.000 0.435 5074 T N 2.935 117.530 114.554 0.069 0.000 2.737 5074 T HA -0.144 4.152 4.350 -0.091 0.000 0.269 5074 T C 2.324 176.963 174.700 -0.102 0.000 1.040 5074 T CA 1.831 63.921 62.100 -0.016 0.000 1.142 5074 T CB -0.816 68.037 68.868 -0.025 0.000 0.861 5074 T HN 0.787 nan 8.240 nan 0.000 0.456 5075 S N 1.577 117.240 115.700 -0.061 0.000 2.382 5075 S HA -0.082 4.334 4.470 -0.091 0.000 0.228 5075 S C 2.058 176.589 174.600 -0.115 0.000 1.027 5075 S CA 0.733 58.899 58.200 -0.056 0.000 0.991 5075 S CB -0.552 62.713 63.200 0.108 0.000 0.823 5075 S HN 0.380 nan 8.310 nan 0.000 0.469 5076 I N 2.941 123.416 120.570 -0.158 0.000 2.202 5076 I HA -0.046 4.070 4.170 -0.091 0.000 0.242 5076 I C 3.087 178.957 176.117 -0.412 0.000 1.091 5076 I CA 1.193 62.314 61.300 -0.298 0.000 1.368 5076 I CB -2.153 35.640 38.000 -0.345 0.000 1.058 5076 I HN 0.437 nan 8.210 nan 0.000 0.410 5077 A N 1.319 123.838 122.820 -0.502 0.000 1.835 5077 A HA -0.142 4.124 4.320 -0.091 0.000 0.215 5077 A C 2.481 179.950 177.584 -0.191 0.000 1.199 5077 A CA 2.143 53.921 52.037 -0.431 0.000 0.615 5077 A CB -1.156 17.648 19.000 -0.326 0.000 0.838 5077 A HN 0.227 nan 8.150 nan 0.000 0.444 5078 V N 0.407 120.178 119.914 -0.238 0.000 2.546 5078 V HA -0.244 3.821 4.120 -0.091 0.000 0.254 5078 V C 2.535 178.409 176.094 -0.367 0.000 1.076 5078 V CA 2.510 64.518 62.300 -0.486 0.000 1.087 5078 V CB -0.843 30.505 31.823 -0.791 0.000 0.674 5078 V HN 0.751 nan 8.190 nan 0.000 0.470 5079 E N 0.695 120.755 120.200 -0.234 0.000 2.060 5079 E HA -0.134 4.162 4.350 -0.091 0.000 0.189 5079 E C 2.139 178.704 176.600 -0.058 0.000 0.974 5079 E CA 1.305 57.627 56.400 -0.131 0.000 0.808 5079 E CB -0.241 29.415 29.700 -0.074 0.000 0.768 5079 E HN 0.607 nan 8.360 nan 0.000 0.453 5080 E N -0.500 119.647 120.200 -0.087 0.000 2.150 5080 E HA -0.122 4.173 4.350 -0.091 0.000 0.193 5080 E C 1.828 178.432 176.600 0.005 0.000 0.985 5080 E CA 0.623 56.995 56.400 -0.047 0.000 0.814 5080 E CB 0.023 29.666 29.700 -0.094 0.000 0.752 5080 E HN 0.156 nan 8.360 nan 0.000 0.466 5081 L N 0.589 121.842 121.223 0.050 0.000 1.961 5081 L HA -0.158 4.127 4.340 -0.091 0.000 0.209 5081 L C 2.357 179.324 176.870 0.161 0.000 1.075 5081 L CA 1.937 56.857 54.840 0.132 0.000 0.749 5081 L CB -0.923 41.334 42.059 0.330 0.000 0.890 5081 L HN 0.071 nan 8.230 nan 0.000 0.433 5082 A N -1.216 121.799 122.820 0.325 0.000 2.067 5082 A HA -0.313 3.952 4.320 -0.091 0.000 0.224 5082 A C 2.185 179.833 177.584 0.107 0.000 1.172 5082 A CA 1.956 54.154 52.037 0.268 0.000 0.662 5082 A CB -0.568 18.553 19.000 0.201 0.000 0.814 5082 A HN 0.609 nan 8.150 nan 0.000 0.468 5083 Q N -0.799 119.043 119.800 0.070 0.000 2.123 5083 Q HA -0.013 4.273 4.340 -0.091 0.000 0.199 5083 Q C 1.930 177.947 176.000 0.029 0.000 0.966 5083 Q CA 1.198 57.025 55.803 0.039 0.000 0.845 5083 Q CB -0.242 28.514 28.738 0.029 0.000 0.907 5083 Q HN 0.761 nan 8.270 nan 0.000 0.439 5084 L N -1.077 120.161 121.223 0.026 0.000 2.554 5084 L HA 0.083 4.369 4.340 -0.091 0.000 0.226 5084 L C 1.437 178.306 176.870 -0.000 0.000 1.137 5084 L CA 0.712 55.558 54.840 0.010 0.000 0.863 5084 L CB 0.034 42.096 42.059 0.004 0.000 0.985 5084 L HN 0.387 nan 8.230 nan 0.000 0.451 5085 G N -0.378 108.424 108.800 0.003 0.000 2.905 5085 G HA2 -0.187 3.719 3.960 -0.091 0.000 0.196 5085 G HA3 -0.187 3.719 3.960 -0.091 0.000 0.196 5085 G C 0.083 174.957 174.900 -0.042 0.000 1.044 5085 G CA -0.641 44.450 45.100 -0.014 0.000 0.778 5085 G HN 0.045 nan 8.290 nan 0.000 0.474 5086 I N 2.608 123.124 120.570 -0.091 0.000 2.919 5086 I HA 0.150 4.266 4.170 -0.091 0.000 0.299 5086 I C 1.543 177.556 176.117 -0.173 0.000 1.221 5086 I CA 0.575 61.719 61.300 -0.260 0.000 1.424 5086 I CB 0.697 38.363 38.000 -0.556 0.000 1.358 5086 I HN 0.175 nan 8.210 nan 0.000 0.551 5087 R N 2.852 123.253 120.500 -0.164 0.000 2.404 5087 R HA 0.190 4.476 4.340 -0.091 0.000 0.237 5087 R C 0.378 176.687 176.300 0.016 0.000 0.907 5087 R CA 0.173 56.272 56.100 -0.001 0.000 1.063 5087 R CB 0.226 30.526 30.300 -0.001 0.000 1.134 5087 R HN 0.660 nan 8.270 nan 0.000 0.529 5088 T N -0.105 114.327 114.554 -0.204 0.000 2.928 5088 T HA 0.593 4.888 4.350 -0.091 0.000 0.296 5088 T C -1.548 172.956 174.700 -0.326 0.000 1.000 5088 T CA -0.535 61.509 62.100 -0.093 0.000 0.989 5088 T CB 0.638 69.469 68.868 -0.062 0.000 1.005 5088 T HN -0.108 nan 8.240 nan 0.000 0.442 5089 F N 4.526 124.455 119.950 -0.035 0.000 2.427 5089 F HA 0.601 5.071 4.527 -0.095 0.000 0.348 5089 F C -0.183 175.598 175.800 -0.033 0.000 1.125 5089 F CA -1.161 56.816 58.000 -0.039 0.000 0.989 5089 F CB 1.523 40.490 39.000 -0.055 0.000 1.165 5089 F HN 0.388 nan 8.300 nan 0.000 0.442 5090 L N 4.261 125.532 121.223 0.079 0.000 2.287 5090 L HA 0.594 4.879 4.340 -0.091 0.000 0.287 5090 L C -0.035 176.863 176.870 0.047 0.000 1.022 5090 L CA -0.679 54.189 54.840 0.047 0.000 0.814 5090 L CB 1.559 43.619 42.059 0.002 0.000 1.217 5090 L HN 0.538 nan 8.230 nan 0.000 0.420 5091 R N 4.459 124.984 120.500 0.040 0.000 2.540 5091 R HA 0.768 5.054 4.340 -0.091 0.000 0.287 5091 R C -1.284 175.021 176.300 0.008 0.000 0.980 5091 R CA -0.361 55.754 56.100 0.026 0.000 0.966 5091 R CB 1.367 31.678 30.300 0.020 0.000 1.106 5091 R HN 0.654 nan 8.270 nan 0.000 0.480 5092 I N 2.120 122.690 120.570 0.000 0.000 2.827 5092 I HA 0.792 4.908 4.170 -0.091 0.000 0.298 5092 I C -1.319 174.788 176.117 -0.017 0.000 1.235 5092 I CA -0.489 60.806 61.300 -0.010 0.000 1.021 5092 I CB 2.348 40.339 38.000 -0.014 0.000 1.259 5092 I HN 0.831 nan 8.210 nan 0.000 0.427 5093 G N 2.893 111.679 108.800 -0.022 0.000 2.646 5093 G HA2 0.437 4.343 3.960 -0.091 0.000 0.291 5093 G HA3 0.437 4.343 3.960 -0.091 0.000 0.291 5093 G C -1.240 173.640 174.900 -0.033 0.000 1.445 5093 G CA -0.259 44.821 45.100 -0.033 0.000 0.814 5093 G HN 0.660 nan 8.290 nan 0.000 0.495 5094 T N -1.593 112.935 114.554 -0.043 0.000 2.824 5094 T HA 0.769 5.064 4.350 -0.091 0.000 0.277 5094 T C 0.217 174.897 174.700 -0.034 0.000 0.975 5094 T CA 0.737 62.816 62.100 -0.036 0.000 0.966 5094 T CB 1.691 70.533 68.868 -0.042 0.000 1.054 5094 T HN 1.273 nan 8.240 nan 0.000 0.533 5095 T N -0.846 113.699 114.554 -0.016 0.000 2.632 5095 T HA 0.559 4.855 4.350 -0.091 0.000 0.290 5095 T C -0.930 173.787 174.700 0.028 0.000 1.899 5095 T CA -0.096 62.004 62.100 -0.001 0.000 0.946 5095 T CB 0.444 69.315 68.868 0.004 0.000 2.024 5095 T HN 1.150 nan 8.240 nan 0.000 0.471 5096 G N -0.063 108.769 108.800 0.053 0.000 2.569 5096 G HA2 0.829 4.735 3.960 -0.091 0.000 0.300 5096 G HA3 0.829 4.735 3.960 -0.091 0.000 0.300 5096 G C -1.276 173.664 174.900 0.068 0.000 1.269 5096 G CA -0.059 45.082 45.100 0.068 0.000 0.959 5096 G HN 0.997 nan 8.290 nan 0.000 0.478 5097 A N -0.072 122.781 122.820 0.055 0.000 2.386 5097 A HA 0.654 4.920 4.320 -0.091 0.000 0.311 5097 A C 0.847 178.444 177.584 0.021 0.000 1.068 5097 A CA -0.769 51.285 52.037 0.030 0.000 0.743 5097 A CB 0.995 20.003 19.000 0.013 0.000 1.258 5097 A HN 0.769 nan 8.150 nan 0.000 0.429 5098 I N -0.704 119.871 120.570 0.009 0.000 3.030 5098 I HA 0.018 4.133 4.170 -0.091 0.000 0.270 5098 I C 0.175 176.264 176.117 -0.046 0.000 1.211 5098 I CA 0.101 61.412 61.300 0.020 0.000 1.479 5098 I CB -0.357 37.676 38.000 0.056 0.000 1.105 5098 I HN 0.433 nan 8.210 nan 0.000 0.447 5099 Q N 2.641 122.363 119.800 -0.130 0.000 2.286 5099 Q HA 0.128 4.414 4.340 -0.091 0.000 0.267 5099 Q C -1.610 174.203 176.000 -0.312 0.000 1.028 5099 Q CA -1.558 54.068 55.803 -0.295 0.000 0.901 5099 Q CB 0.826 29.240 28.738 -0.539 0.000 1.183 5099 Q HN 0.087 nan 8.270 nan 0.000 0.392 5100 P HA -0.213 nan 4.420 nan 0.000 0.215 5100 P C 1.014 178.263 177.300 -0.086 0.000 1.157 5100 P CA 1.617 64.656 63.100 -0.102 0.000 0.874 5100 P CB -0.047 31.635 31.700 -0.030 0.000 0.790 5101 H N -1.752 117.305 119.070 -0.022 0.000 2.546 5101 H HA 0.088 4.588 4.556 -0.092 0.000 0.277 5101 H C 0.598 175.895 175.328 -0.051 0.000 1.004 5101 H CA 0.086 56.113 56.048 -0.035 0.000 1.231 5101 H CB -0.663 29.066 29.762 -0.055 0.000 1.382 5101 H HN 0.150 nan 8.280 nan 0.000 0.580 5102 I N 3.201 123.654 120.570 -0.196 0.000 2.352 5102 I HA 0.041 4.156 4.170 -0.091 0.000 0.290 5102 I C -0.394 175.749 176.117 0.044 0.000 1.036 5102 I CA -0.237 61.032 61.300 -0.053 0.000 1.336 5102 I CB 0.832 38.741 38.000 -0.151 0.000 1.407 5102 I HN 0.149 nan 8.210 nan 0.000 0.497 5103 N N 4.642 123.421 118.700 0.133 0.000 2.432 5103 N HA 0.336 5.021 4.740 -0.091 0.000 0.292 5103 N C -0.696 174.874 175.510 0.099 0.000 1.193 5103 N CA -0.614 52.495 53.050 0.099 0.000 0.878 5103 N CB 1.775 40.319 38.487 0.096 0.000 1.252 5103 N HN 0.292 nan 8.380 nan 0.000 0.520 5104 V N 0.456 120.411 119.914 0.067 0.000 2.585 5104 V HA 0.397 4.463 4.120 -0.091 0.000 0.296 5104 V C 1.176 177.305 176.094 0.058 0.000 1.035 5104 V CA 1.517 63.850 62.300 0.054 0.000 1.084 5104 V CB -0.188 31.658 31.823 0.038 0.000 0.953 5104 V HN 0.946 nan 8.190 nan 0.000 0.483 5105 G N 4.183 113.014 108.800 0.053 0.000 2.176 5105 G HA2 -0.164 3.741 3.960 -0.091 0.000 0.232 5105 G HA3 -0.164 3.741 3.960 -0.091 0.000 0.232 5105 G C -0.156 174.779 174.900 0.058 0.000 0.986 5105 G CA 0.128 45.269 45.100 0.069 0.000 0.643 5105 G HN 0.785 nan 8.290 nan 0.000 0.522 5106 D N -0.169 120.254 120.400 0.039 0.000 2.294 5106 D HA 0.522 5.107 4.640 -0.091 0.000 0.250 5106 D C 0.360 176.619 176.300 -0.068 0.000 1.058 5106 D CA -0.011 53.962 54.000 -0.045 0.000 0.950 5106 D CB 2.374 43.184 40.800 0.018 0.000 1.158 5106 D HN 0.544 nan 8.370 nan 0.000 0.453 5107 V N 1.431 121.244 119.914 -0.168 0.000 2.435 5107 V HA 0.431 4.497 4.120 -0.091 0.000 0.290 5107 V C -0.933 175.100 176.094 -0.100 0.000 1.030 5107 V CA -0.641 61.602 62.300 -0.096 0.000 0.881 5107 V CB 0.836 32.617 31.823 -0.070 0.000 0.983 5107 V HN 0.363 nan 8.190 nan 0.000 0.445 5108 L N 7.360 128.578 121.223 -0.008 0.000 2.371 5108 L HA 0.486 4.772 4.340 -0.091 0.000 0.262 5108 L C -0.223 176.664 176.870 0.030 0.000 1.054 5108 L CA -0.496 54.371 54.840 0.046 0.000 0.924 5108 L CB 1.217 43.322 42.059 0.077 0.000 1.295 5108 L HN 0.418 nan 8.230 nan 0.000 0.441 5109 V N 1.629 121.558 119.914 0.024 0.000 2.508 5109 V HA 0.167 4.233 4.120 -0.091 0.000 0.281 5109 V C 0.696 176.811 176.094 0.034 0.000 1.041 5109 V CA 0.183 62.494 62.300 0.019 0.000 1.016 5109 V CB 1.147 32.976 31.823 0.010 0.000 0.984 5109 V HN 0.641 nan 8.190 nan 0.000 0.478 5110 T N 3.657 118.227 114.554 0.028 0.000 2.795 5110 T HA 0.219 4.515 4.350 -0.091 0.000 0.282 5110 T C 1.027 175.749 174.700 0.037 0.000 0.980 5110 T CA 0.130 62.248 62.100 0.031 0.000 1.012 5110 T CB 1.580 70.460 68.868 0.019 0.000 0.936 5110 T HN 0.908 nan 8.240 nan 0.000 0.457 5111 T N 1.497 116.078 114.554 0.045 0.000 2.939 5111 T HA 0.476 4.772 4.350 -0.091 0.000 0.254 5111 T C 0.462 175.192 174.700 0.051 0.000 1.041 5111 T CA 0.703 62.837 62.100 0.056 0.000 1.142 5111 T CB -0.020 68.886 68.868 0.063 0.000 0.874 5111 T HN 0.784 nan 8.240 nan 0.000 0.452 5112 A N -0.027 122.817 122.820 0.041 0.000 2.589 5112 A HA 0.668 4.934 4.320 -0.091 0.000 0.296 5112 A C -0.827 176.773 177.584 0.026 0.000 1.062 5112 A CA -0.681 51.380 52.037 0.040 0.000 0.686 5112 A CB 1.735 20.761 19.000 0.044 0.000 1.282 5112 A HN 0.256 nan 8.150 nan 0.000 0.404 5113 S N 0.152 115.865 115.700 0.021 0.000 2.503 5113 S HA 0.510 4.926 4.470 -0.091 0.000 0.301 5113 S C -0.112 174.485 174.600 -0.004 0.000 1.087 5113 S CA -0.584 57.613 58.200 -0.006 0.000 1.042 5113 S CB 1.683 64.872 63.200 -0.018 0.000 1.043 5113 S HN 0.893 nan 8.310 nan 0.000 0.489 5114 V N 4.035 123.923 119.914 -0.044 0.000 2.415 5114 V HA 0.017 4.083 4.120 -0.091 0.000 0.252 5114 V C 0.883 176.945 176.094 -0.054 0.000 1.043 5114 V CA 0.211 62.481 62.300 -0.050 0.000 1.149 5114 V CB -1.228 30.494 31.823 -0.168 0.000 1.143 5114 V HN 0.688 nan 8.190 nan 0.000 0.478 5115 R N 5.169 125.681 120.500 0.021 0.000 2.998 5115 R HA 0.023 4.309 4.340 -0.091 0.000 0.274 5115 R C 0.297 176.632 176.300 0.057 0.000 1.393 5115 R CA 0.138 56.266 56.100 0.045 0.000 0.983 5115 R CB -0.252 30.099 30.300 0.085 0.000 1.111 5115 R HN 0.663 nan 8.270 nan 0.000 0.514 5116 L N 2.413 123.640 121.223 0.007 0.000 2.912 5116 L HA 0.114 4.399 4.340 -0.091 0.000 0.240 5116 L C 0.314 177.228 176.870 0.074 0.000 1.262 5116 L CA -0.195 54.676 54.840 0.051 0.000 1.058 5116 L CB -0.475 41.495 42.059 -0.147 0.000 1.383 5116 L HN 0.544 nan 8.230 nan 0.000 0.512 5117 D N -1.751 118.698 120.400 0.082 0.000 2.497 5117 D HA 0.280 4.866 4.640 -0.091 0.000 0.243 5117 D C 0.660 177.030 176.300 0.116 0.000 1.039 5117 D CA -0.432 53.618 54.000 0.084 0.000 1.052 5117 D CB 2.130 42.961 40.800 0.052 0.000 1.344 5117 D HN -0.068 nan 8.370 nan 0.000 0.553 5118 G N -1.000 107.871 108.800 0.118 0.000 2.762 5118 G HA2 0.233 4.138 3.960 -0.091 0.000 0.209 5118 G HA3 0.233 4.138 3.960 -0.091 0.000 0.209 5118 G C 1.267 176.293 174.900 0.209 0.000 1.134 5118 G CA 0.646 45.836 45.100 0.149 0.000 0.781 5118 G HN 0.607 nan 8.290 nan 0.000 0.528 5119 A N 2.005 124.907 122.820 0.137 0.000 1.858 5119 A HA -0.059 4.206 4.320 -0.091 0.000 0.216 5119 A C 2.748 180.471 177.584 0.231 0.000 1.190 5119 A CA 2.605 54.704 52.037 0.103 0.000 0.617 5119 A CB -0.962 18.066 19.000 0.046 0.000 0.827 5119 A HN 0.735 nan 8.150 nan 0.000 0.443 5120 S N 0.062 115.878 115.700 0.193 0.000 2.381 5120 S HA -0.231 4.185 4.470 -0.091 0.000 0.230 5120 S C 1.624 176.345 174.600 0.203 0.000 1.052 5120 S CA 1.764 60.089 58.200 0.207 0.000 1.068 5120 S CB -0.801 62.474 63.200 0.125 0.000 0.918 5120 S HN 0.242 nan 8.310 nan 0.000 0.448 5121 L N 1.849 123.164 121.223 0.153 0.000 2.351 5121 L HA -0.075 4.211 4.340 -0.091 0.000 0.220 5121 L C 2.035 178.860 176.870 -0.075 0.000 1.127 5121 L CA 1.557 56.425 54.840 0.047 0.000 0.786 5121 L CB -1.641 40.427 42.059 0.014 0.000 0.914 5121 L HN 0.459 nan 8.230 nan 0.000 0.443 5122 H N -3.211 115.766 119.070 -0.154 0.000 2.548 5122 H HA 0.049 4.550 4.556 -0.092 0.000 0.268 5122 H C 1.485 176.468 175.328 -0.575 0.000 0.975 5122 H CA 0.807 56.633 56.048 -0.370 0.000 1.195 5122 H CB -0.004 29.467 29.762 -0.485 0.000 1.397 5122 H HN 0.267 nan 8.280 nan 0.000 0.572 5123 F N -0.970 118.984 119.950 0.006 0.000 2.712 5123 F HA 0.566 5.040 4.527 -0.088 0.000 0.297 5123 F C 0.813 176.513 175.800 -0.167 0.000 1.114 5123 F CA 0.326 58.276 58.000 -0.084 0.000 1.305 5123 F CB 0.994 39.928 39.000 -0.109 0.000 1.086 5123 F HN 0.056 nan 8.300 nan 0.000 0.599 5124 A N -0.576 122.240 122.820 -0.008 0.000 2.590 5124 A HA 0.564 4.830 4.320 -0.091 0.000 0.294 5124 A C -2.854 174.718 177.584 -0.019 0.000 1.046 5124 A CA -1.282 50.688 52.037 -0.111 0.000 0.684 5124 A CB 0.037 18.784 19.000 -0.423 0.000 1.279 5124 A HN -0.187 nan 8.150 nan 0.000 0.415 5125 P HA 0.160 nan 4.420 nan 0.000 0.269 5125 P C 0.994 178.362 177.300 0.113 0.000 1.211 5125 P CA -0.093 63.048 63.100 0.069 0.000 0.781 5125 P CB 0.317 32.074 31.700 0.094 0.000 0.877 5126 M N 1.569 121.226 119.600 0.096 0.000 2.460 5126 M HA -0.113 4.313 4.480 -0.091 0.000 0.263 5126 M C 1.106 177.482 176.300 0.128 0.000 1.071 5126 M CA 1.871 57.237 55.300 0.109 0.000 1.096 5126 M CB -0.648 32.005 32.600 0.088 0.000 1.408 5126 M HN 0.248 nan 8.290 nan 0.000 0.463 5127 E N -0.691 119.587 120.200 0.129 0.000 2.216 5127 E HA 0.030 4.325 4.350 -0.091 0.000 0.192 5127 E C 0.056 176.745 176.600 0.147 0.000 0.988 5127 E CA 0.268 56.737 56.400 0.114 0.000 0.834 5127 E CB -0.169 29.582 29.700 0.086 0.000 0.772 5127 E HN 0.465 nan 8.360 nan 0.000 0.479 5128 F N 2.841 122.812 119.950 0.035 0.000 2.484 5128 F HA 0.171 4.654 4.527 -0.073 0.000 0.360 5128 F C -2.030 173.791 175.800 0.036 0.000 1.101 5128 F CA -2.917 55.103 58.000 0.034 0.000 1.251 5128 F CB 0.543 39.566 39.000 0.038 0.000 1.132 5128 F HN -0.125 nan 8.300 nan 0.000 0.570 5129 P HA 0.204 nan 4.420 nan 0.000 0.278 5129 P C -1.462 176.018 177.300 0.300 0.000 1.238 5129 P CA -0.507 62.672 63.100 0.131 0.000 0.794 5129 P CB 1.326 32.999 31.700 -0.045 0.000 0.955 5130 A N 3.399 126.332 122.820 0.188 0.000 3.126 5130 A HA 0.321 4.586 4.320 -0.091 0.000 0.268 5130 A C 0.155 177.802 177.584 0.106 0.000 1.605 5130 A CA -0.468 51.659 52.037 0.150 0.000 1.305 5130 A CB -0.824 18.233 19.000 0.093 0.000 1.160 5130 A HN 0.447 nan 8.150 nan 0.000 0.609 5131 V N 1.386 121.375 119.914 0.125 0.000 2.617 5131 V HA 0.750 4.816 4.120 -0.091 0.000 0.298 5131 V C 0.527 176.672 176.094 0.085 0.000 1.048 5131 V CA -0.145 62.205 62.300 0.084 0.000 0.964 5131 V CB 1.481 33.337 31.823 0.056 0.000 1.004 5131 V HN 0.867 nan 8.190 nan 0.000 0.466 5132 A N 4.138 127.002 122.820 0.073 0.000 2.279 5132 A HA 0.538 4.803 4.320 -0.091 0.000 0.303 5132 A C -0.196 177.445 177.584 0.094 0.000 1.108 5132 A CA -0.482 51.599 52.037 0.073 0.000 0.830 5132 A CB 0.630 19.666 19.000 0.059 0.000 1.106 5132 A HN 0.984 nan 8.150 nan 0.000 0.493 5133 D N -0.358 120.097 120.400 0.092 0.000 2.372 5133 D HA 0.167 4.753 4.640 -0.091 0.000 0.243 5133 D C 0.650 177.040 176.300 0.150 0.000 1.121 5133 D CA -0.083 53.986 54.000 0.115 0.000 0.898 5133 D CB 0.224 41.077 40.800 0.087 0.000 1.202 5133 D HN 0.318 nan 8.370 nan 0.000 0.428 5134 F N 3.222 123.182 119.950 0.017 0.000 2.113 5134 F HA -0.020 4.503 4.527 -0.008 0.000 0.297 5134 F C 2.036 177.842 175.800 0.010 0.000 1.103 5134 F CA 1.680 59.687 58.000 0.012 0.000 1.248 5134 F CB -0.681 38.324 39.000 0.009 0.000 0.999 5134 F HN 0.473 nan 8.300 nan 0.000 0.475 5135 A N -0.597 122.140 122.820 -0.139 0.000 1.902 5135 A HA -0.204 4.062 4.320 -0.091 0.000 0.217 5135 A C 2.402 179.879 177.584 -0.178 0.000 1.181 5135 A CA 1.794 53.694 52.037 -0.228 0.000 0.623 5135 A CB -1.645 17.308 19.000 -0.078 0.000 0.818 5135 A HN 0.548 nan 8.150 nan 0.000 0.443 5136 C N -0.915 118.336 119.300 -0.082 0.000 2.432 5136 C HA -0.079 4.327 4.460 -0.091 0.000 0.277 5136 C C 2.949 177.903 174.990 -0.059 0.000 1.249 5136 C CA 1.530 60.519 59.018 -0.049 0.000 1.725 5136 C CB -1.555 26.185 27.740 0.000 0.000 2.028 5136 C HN 0.649 nan 8.230 nan 0.000 0.477 5137 T N 0.134 114.654 114.554 -0.056 0.000 2.995 5137 T HA -0.108 4.188 4.350 -0.091 0.000 0.269 5137 T C 1.713 176.355 174.700 -0.098 0.000 1.091 5137 T CA 1.781 63.857 62.100 -0.041 0.000 1.128 5137 T CB -0.329 68.549 68.868 0.017 0.000 0.891 5137 T HN 0.595 nan 8.240 nan 0.000 0.492 5138 T N 1.910 116.341 114.554 -0.205 0.000 2.814 5138 T HA 0.154 4.450 4.350 -0.091 0.000 0.254 5138 T C 2.507 177.116 174.700 -0.151 0.000 1.037 5138 T CA 0.878 62.834 62.100 -0.241 0.000 1.143 5138 T CB -0.539 68.051 68.868 -0.463 0.000 0.866 5138 T HN 0.388 nan 8.240 nan 0.000 0.431 5139 A N 0.978 123.714 122.820 -0.139 0.000 2.032 5139 A HA -0.030 4.235 4.320 -0.091 0.000 0.221 5139 A C 2.209 179.752 177.584 -0.068 0.000 1.165 5139 A CA 1.270 53.251 52.037 -0.093 0.000 0.645 5139 A CB -0.806 18.147 19.000 -0.079 0.000 0.807 5139 A HN 0.470 nan 8.150 nan 0.000 0.453 5140 L N -1.444 119.741 121.223 -0.064 0.000 2.084 5140 L HA -0.067 4.218 4.340 -0.091 0.000 0.202 5140 L C 2.520 179.363 176.870 -0.044 0.000 1.074 5140 L CA 0.714 55.527 54.840 -0.044 0.000 0.757 5140 L CB -0.480 41.560 42.059 -0.032 0.000 0.918 5140 L HN 0.212 nan 8.230 nan 0.000 0.444 5141 V N -0.029 119.856 119.914 -0.049 0.000 2.295 5141 V HA -0.239 3.826 4.120 -0.091 0.000 0.246 5141 V C 2.517 178.584 176.094 -0.045 0.000 1.049 5141 V CA 1.649 63.924 62.300 -0.041 0.000 1.024 5141 V CB -0.484 31.318 31.823 -0.035 0.000 0.648 5141 V HN 0.444 nan 8.190 nan 0.000 0.447 5142 E N 0.524 120.690 120.200 -0.056 0.000 2.110 5142 E HA -0.193 4.102 4.350 -0.091 0.000 0.193 5142 E C 2.250 178.823 176.600 -0.045 0.000 0.988 5142 E CA 1.494 57.864 56.400 -0.051 0.000 0.804 5142 E CB -0.387 29.276 29.700 -0.061 0.000 0.745 5142 E HN 0.597 nan 8.360 nan 0.000 0.458 5143 A N 1.034 123.827 122.820 -0.046 0.000 2.119 5143 A HA 0.130 4.396 4.320 -0.091 0.000 0.217 5143 A C 2.234 179.794 177.584 -0.041 0.000 1.153 5143 A CA 1.249 53.262 52.037 -0.040 0.000 0.692 5143 A CB -0.134 18.844 19.000 -0.037 0.000 0.799 5143 A HN 0.235 nan 8.150 nan 0.000 0.458 5144 A N -0.688 122.106 122.820 -0.044 0.000 2.095 5144 A HA 0.131 4.397 4.320 -0.091 0.000 0.212 5144 A C 1.985 179.536 177.584 -0.056 0.000 1.162 5144 A CA 1.154 53.160 52.037 -0.051 0.000 0.753 5144 A CB -0.167 18.801 19.000 -0.053 0.000 0.840 5144 A HN 0.429 nan 8.150 nan 0.000 0.468 5145 K N 0.664 121.036 120.400 -0.047 0.000 2.031 5145 K HA -0.077 4.188 4.320 -0.091 0.000 0.205 5145 K C 1.476 178.051 176.600 -0.042 0.000 1.049 5145 K CA 1.391 57.654 56.287 -0.041 0.000 0.939 5145 K CB -0.106 32.374 32.500 -0.034 0.000 0.717 5145 K HN 0.527 nan 8.250 nan 0.000 0.438 5146 S N 0.269 115.944 115.700 -0.042 0.000 3.033 5146 S HA 0.128 4.544 4.470 -0.091 0.000 0.258 5146 S C 0.855 175.426 174.600 -0.049 0.000 1.207 5146 S CA -0.036 58.140 58.200 -0.040 0.000 1.248 5146 S CB -0.466 62.713 63.200 -0.035 0.000 0.932 5146 S HN 0.313 nan 8.310 nan 0.000 0.472 5147 I N -1.483 119.050 120.570 -0.061 0.000 5.143 5147 I HA 0.203 4.318 4.170 -0.091 0.000 0.390 5147 I C 1.284 177.338 176.117 -0.104 0.000 1.080 5147 I CA 0.107 61.355 61.300 -0.087 0.000 1.551 5147 I CB -0.032 37.911 38.000 -0.095 0.000 2.242 5147 I HN 0.465 nan 8.210 nan 0.000 0.724 5148 G N 2.794 111.546 108.800 -0.080 0.000 2.198 5148 G HA2 -0.203 3.703 3.960 -0.091 0.000 0.260 5148 G HA3 -0.203 3.703 3.960 -0.091 0.000 0.260 5148 G C 0.257 175.103 174.900 -0.090 0.000 1.025 5148 G CA 0.349 45.404 45.100 -0.075 0.000 0.769 5148 G HN 0.623 nan 8.290 nan 0.000 0.507 5149 A N 0.377 123.136 122.820 -0.101 0.000 2.320 5149 A HA 0.701 4.967 4.320 -0.091 0.000 0.287 5149 A C 0.914 178.438 177.584 -0.099 0.000 1.181 5149 A CA 0.545 52.520 52.037 -0.103 0.000 0.831 5149 A CB 0.402 19.342 19.000 -0.100 0.000 1.102 5149 A HN 0.948 nan 8.150 nan 0.000 0.513 5150 T N 3.676 118.174 114.554 -0.093 0.000 2.695 5150 T HA 0.176 4.471 4.350 -0.091 0.000 0.264 5150 T C 0.501 174.994 174.700 -0.345 0.000 0.993 5150 T CA 0.771 62.792 62.100 -0.131 0.000 1.248 5150 T CB -0.887 67.955 68.868 -0.043 0.000 0.946 5150 T HN 0.638 nan 8.240 nan 0.000 0.526 5151 T N 4.493 118.874 114.554 -0.288 0.000 2.875 5151 T HA 0.370 4.666 4.350 -0.091 0.000 0.284 5151 T C -0.222 174.292 174.700 -0.311 0.000 0.995 5151 T CA -0.790 61.121 62.100 -0.314 0.000 1.060 5151 T CB 0.679 69.475 68.868 -0.119 0.000 0.967 5151 T HN 0.531 nan 8.240 nan 0.000 0.476 5152 H N 0.978 120.068 119.070 0.034 0.000 2.744 5152 H HA 0.496 4.996 4.556 -0.093 0.000 0.339 5152 H C -0.868 174.482 175.328 0.036 0.000 1.004 5152 H CA -0.614 55.460 56.048 0.044 0.000 1.257 5152 H CB 1.043 30.845 29.762 0.067 0.000 1.552 5152 H HN 0.286 nan 8.280 nan 0.000 0.522 5153 V N 2.158 122.160 119.914 0.146 0.000 2.547 5153 V HA 0.829 4.894 4.120 -0.091 0.000 0.299 5153 V C 0.798 176.946 176.094 0.089 0.000 1.040 5153 V CA 0.084 62.440 62.300 0.092 0.000 0.913 5153 V CB 1.498 33.362 31.823 0.068 0.000 0.992 5153 V HN 1.086 nan 8.190 nan 0.000 0.449 5154 G N 2.332 111.175 108.800 0.071 0.000 2.455 5154 G HA2 0.307 4.213 3.960 -0.091 0.000 0.223 5154 G HA3 0.307 4.213 3.960 -0.091 0.000 0.223 5154 G C -1.327 173.600 174.900 0.045 0.000 1.226 5154 G CA 0.114 45.250 45.100 0.060 0.000 0.948 5154 G HN 1.032 nan 8.290 nan 0.000 0.478 5155 V N 1.076 121.012 119.914 0.036 0.000 2.394 5155 V HA 0.755 4.821 4.120 -0.091 0.000 0.282 5155 V C 0.015 176.102 176.094 -0.011 0.000 1.031 5155 V CA 0.319 62.630 62.300 0.019 0.000 0.881 5155 V CB 1.065 32.905 31.823 0.027 0.000 0.982 5155 V HN 0.964 nan 8.190 nan 0.000 0.451 5156 T N 6.187 120.722 114.554 -0.031 0.000 2.929 5156 T HA 0.758 5.054 4.350 -0.091 0.000 0.284 5156 T C -0.036 174.580 174.700 -0.139 0.000 1.014 5156 T CA 0.084 62.139 62.100 -0.075 0.000 1.051 5156 T CB 1.591 70.433 68.868 -0.044 0.000 1.028 5156 T HN 1.151 nan 8.240 nan 0.000 0.485 5157 A N 1.894 124.558 122.820 -0.260 0.000 2.306 5157 A HA 0.699 4.965 4.320 -0.091 0.000 0.314 5157 A C 0.041 177.539 177.584 -0.144 0.000 1.164 5157 A CA -0.702 51.101 52.037 -0.389 0.000 0.822 5157 A CB 0.430 18.838 19.000 -0.987 0.000 1.130 5157 A HN 0.915 nan 8.150 nan 0.000 0.496 5158 S N 1.098 116.737 115.700 -0.102 0.000 2.511 5158 S HA 0.551 4.966 4.470 -0.091 0.000 0.233 5158 S C -0.231 174.334 174.600 -0.058 0.000 1.104 5158 S CA 0.011 58.197 58.200 -0.024 0.000 1.129 5158 S CB 0.443 63.624 63.200 -0.031 0.000 1.159 5158 S HN 1.562 nan 8.310 nan 0.000 0.451 5159 S N 1.180 116.829 115.700 -0.084 0.000 2.618 5159 S HA 0.677 5.093 4.470 -0.091 0.000 0.284 5159 S C -0.729 173.809 174.600 -0.104 0.000 1.102 5159 S CA -0.539 57.568 58.200 -0.155 0.000 0.984 5159 S CB 0.556 63.523 63.200 -0.388 0.000 1.280 5159 S HN 0.421 nan 8.310 nan 0.000 0.525 5160 D N 1.115 121.457 120.400 -0.097 0.000 3.035 5160 D HA 0.406 4.991 4.640 -0.091 0.000 0.290 5160 D C -0.337 175.941 176.300 -0.035 0.000 1.360 5160 D CA -0.025 53.952 54.000 -0.039 0.000 0.862 5160 D CB 0.256 41.064 40.800 0.014 0.000 1.078 5160 D HN 0.703 nan 8.370 nan 0.000 0.487 5161 T N -3.502 111.011 114.554 -0.068 0.000 2.769 5161 T HA 0.483 4.778 4.350 -0.091 0.000 0.306 5161 T C -0.584 174.163 174.700 0.078 0.000 1.400 5161 T CA -0.721 61.375 62.100 -0.007 0.000 1.007 5161 T CB 1.472 70.316 68.868 -0.040 0.000 1.392 5161 T HN -0.133 nan 8.240 nan 0.000 0.500 5162 F N 0.088 119.994 119.950 -0.075 0.000 3.051 5162 F HA 0.487 4.960 4.527 -0.089 0.000 0.341 5162 F C -0.470 175.363 175.800 0.056 0.000 1.227 5162 F CA -0.754 57.205 58.000 -0.068 0.000 1.030 5162 F CB 0.313 39.267 39.000 -0.078 0.000 1.381 5162 F HN 0.727 nan 8.300 nan 0.000 0.507 5163 Y N 0.002 120.226 120.300 -0.126 0.000 3.014 5163 Y HA 0.181 4.677 4.550 -0.091 0.000 0.219 5163 Y C -2.546 173.297 175.900 -0.095 0.000 1.019 5163 Y CA 0.465 58.453 58.100 -0.187 0.000 1.520 5163 Y CB -0.699 37.609 38.460 -0.255 0.000 1.377 5163 Y HN -0.113 nan 8.280 nan 0.000 0.425 5164 P HA 0.399 nan 4.420 nan 0.000 0.287 5164 P C 0.738 178.044 177.300 0.010 0.000 1.270 5164 P CA 1.025 64.115 63.100 -0.017 0.000 0.844 5164 P CB 1.783 33.500 31.700 0.028 0.000 1.068 5165 G N 0.890 109.691 108.800 0.002 0.000 2.205 5165 G HA2 -0.323 3.583 3.960 -0.091 0.000 0.269 5165 G HA3 -0.323 3.583 3.960 -0.091 0.000 0.269 5165 G C 0.519 175.456 174.900 0.062 0.000 0.977 5165 G CA 0.947 46.071 45.100 0.040 0.000 0.652 5165 G HN 0.646 nan 8.290 nan 0.000 0.539 5166 Q N -0.840 118.968 119.800 0.012 0.000 2.816 5166 Q HA 0.586 4.872 4.340 -0.091 0.000 0.220 5166 Q C 1.908 177.946 176.000 0.064 0.000 1.143 5166 Q CA 0.824 56.631 55.803 0.007 0.000 0.714 5166 Q CB 0.098 28.818 28.738 -0.030 0.000 4.503 5166 Q HN 0.424 nan 8.270 nan 0.000 0.403 5167 E N -0.817 119.430 120.200 0.080 0.000 2.357 5167 E HA 0.079 4.375 4.350 -0.091 0.000 0.202 5167 E C -0.248 176.437 176.600 0.143 0.000 0.855 5167 E CA -0.158 56.328 56.400 0.144 0.000 1.048 5167 E CB 0.370 30.207 29.700 0.229 0.000 1.037 5167 E HN 0.267 nan 8.360 nan 0.000 0.499 5168 R N 0.060 120.647 120.500 0.145 0.000 2.919 5168 R HA -0.042 4.244 4.340 -0.091 0.000 0.271 5168 R C -0.682 175.720 176.300 0.171 0.000 0.995 5168 R CA 0.552 56.776 56.100 0.207 0.000 1.158 5168 R CB 0.049 30.432 30.300 0.139 0.000 1.071 5168 R HN 0.171 nan 8.270 nan 0.000 0.476 5169 Y N 0.102 120.393 120.300 -0.016 0.000 2.575 5169 Y HA 0.256 4.751 4.550 -0.091 0.000 0.326 5169 Y C -0.879 174.975 175.900 -0.076 0.000 0.979 5169 Y CA -0.693 57.380 58.100 -0.044 0.000 1.286 5169 Y CB 1.193 39.644 38.460 -0.015 0.000 1.093 5169 Y HN 0.601 nan 8.280 nan 0.000 0.501 5170 D N 0.668 121.002 120.400 -0.109 0.000 2.342 5170 D HA 0.291 4.877 4.640 -0.091 0.000 0.154 5170 D C -0.192 175.760 176.300 -0.579 0.000 1.159 5170 D CA 0.094 53.983 54.000 -0.184 0.000 1.206 5170 D CB 0.647 41.428 40.800 -0.031 0.000 1.872 5170 D HN 0.444 nan 8.370 nan 0.000 0.617 5171 T N 0.394 114.757 114.554 -0.319 0.000 3.661 5171 T HA 0.230 4.526 4.350 -0.091 0.000 0.243 5171 T C -0.859 173.826 174.700 -0.025 0.000 0.931 5171 T CA 0.170 62.068 62.100 -0.337 0.000 1.115 5171 T CB 0.660 69.421 68.868 -0.178 0.000 1.115 5171 T HN 0.402 nan 8.240 nan 0.000 0.378 5172 Y N -0.084 120.136 120.300 -0.132 0.000 3.045 5172 Y HA 0.678 5.173 4.550 -0.091 0.000 0.387 5172 Y C 0.029 175.882 175.900 -0.079 0.000 1.306 5172 Y CA -1.247 56.810 58.100 -0.072 0.000 1.121 5172 Y CB 0.102 38.532 38.460 -0.050 0.000 2.062 5172 Y HN 0.448 nan 8.280 nan 0.000 0.416 5173 S N -0.825 114.781 115.700 -0.156 0.000 3.330 5173 S HA -0.015 4.401 4.470 -0.091 0.000 0.630 5173 S C 0.731 175.259 174.600 -0.121 0.000 2.776 5173 S CA 3.107 61.153 58.200 -0.256 0.000 3.494 5173 S CB -1.657 61.231 63.200 -0.521 0.000 0.291 5173 S HN 2.278 nan 8.310 nan 0.000 1.451 5174 G N 0.197 108.914 108.800 -0.138 0.000 2.448 5174 G HA2 0.331 4.236 3.960 -0.091 0.000 0.205 5174 G HA3 0.331 4.236 3.960 -0.091 0.000 0.205 5174 G C -0.031 174.803 174.900 -0.110 0.000 1.409 5174 G CA 0.708 45.758 45.100 -0.083 0.000 0.562 5174 G HN 0.934 nan 8.290 nan 0.000 1.078 5175 R N 1.681 122.109 120.500 -0.120 0.000 2.473 5175 R HA 0.263 4.549 4.340 -0.091 0.000 0.315 5175 R C -0.395 175.805 176.300 -0.166 0.000 0.972 5175 R CA 0.445 56.479 56.100 -0.110 0.000 1.047 5175 R CB 0.252 30.500 30.300 -0.087 0.000 0.932 5175 R HN 0.041 nan 8.270 nan 0.000 0.411 5176 V N 5.792 125.585 119.914 -0.202 0.000 2.843 5176 V HA 0.203 4.269 4.120 -0.091 0.000 0.366 5176 V C 0.583 176.599 176.094 -0.130 0.000 1.283 5176 V CA -0.062 62.047 62.300 -0.317 0.000 1.303 5176 V CB -0.649 30.700 31.823 -0.790 0.000 1.418 5176 V HN 0.789 nan 8.190 nan 0.000 0.598 5177 V N 0.552 120.435 119.914 -0.051 0.000 3.720 5177 V HA -0.308 3.757 4.120 -0.091 0.000 0.529 5177 V C 1.405 177.516 176.094 0.028 0.000 0.693 5177 V CA 2.090 64.402 62.300 0.020 0.000 2.199 5177 V CB 0.128 32.006 31.823 0.091 0.000 2.412 5177 V HN 0.742 nan 8.190 nan 0.000 0.504 5178 R N -0.084 120.438 120.500 0.038 0.000 4.528 5178 R HA 0.164 4.450 4.340 -0.091 0.000 0.121 5178 R C 1.935 178.239 176.300 0.006 0.000 0.727 5178 R CA 0.618 56.731 56.100 0.021 0.000 0.977 5178 R CB -0.432 29.867 30.300 -0.001 0.000 1.506 5178 R HN 0.824 nan 8.270 nan 0.000 0.428 5179 R N 0.458 120.918 120.500 -0.067 0.000 2.117 5179 R HA -0.057 4.228 4.340 -0.091 0.000 0.243 5179 R C 0.409 176.596 176.300 -0.188 0.000 1.143 5179 R CA 1.882 57.864 56.100 -0.197 0.000 0.968 5179 R CB -0.630 29.445 30.300 -0.375 0.000 0.863 5179 R HN 0.162 nan 8.270 nan 0.000 0.444 5180 F N 1.420 121.444 119.950 0.123 0.000 2.899 5180 F HA 0.450 4.922 4.527 -0.092 0.000 0.308 5180 F C -0.052 175.839 175.800 0.153 0.000 1.221 5180 F CA -0.626 57.481 58.000 0.179 0.000 1.265 5180 F CB 0.228 39.333 39.000 0.175 0.000 1.253 5180 F HN -0.098 nan 8.300 nan 0.000 0.534 5181 K N -0.279 120.275 120.400 0.256 0.000 2.221 5181 K HA 0.461 4.727 4.320 -0.091 0.000 0.258 5181 K C 0.829 177.532 176.600 0.172 0.000 0.944 5181 K CA -0.185 56.222 56.287 0.201 0.000 0.823 5181 K CB 1.742 34.328 32.500 0.143 0.000 1.113 5181 K HN 0.413 nan 8.250 nan 0.000 0.431 5182 G N 2.285 111.191 108.800 0.177 0.000 2.379 5182 G HA2 -0.272 3.634 3.960 -0.091 0.000 0.297 5182 G HA3 -0.272 3.634 3.960 -0.091 0.000 0.297 5182 G C 0.500 175.441 174.900 0.069 0.000 1.004 5182 G CA 1.070 46.239 45.100 0.116 0.000 0.921 5182 G HN 0.587 nan 8.290 nan 0.000 0.511 5183 S N -0.370 115.408 115.700 0.130 0.000 2.475 5183 S HA 0.038 4.454 4.470 -0.091 0.000 0.224 5183 S C 2.381 176.889 174.600 -0.152 0.000 1.042 5183 S CA 1.251 59.429 58.200 -0.036 0.000 0.935 5183 S CB -0.111 63.249 63.200 0.266 0.000 0.801 5183 S HN 0.792 nan 8.310 nan 0.000 0.509 5184 M N 2.892 122.671 119.600 0.299 0.000 2.192 5184 M HA -0.211 4.215 4.480 -0.091 0.000 0.259 5184 M C 1.551 177.971 176.300 0.201 0.000 1.071 5184 M CA 1.810 57.403 55.300 0.488 0.000 1.082 5184 M CB -1.134 31.709 32.600 0.406 0.000 1.373 5184 M HN 0.312 nan 8.290 nan 0.000 0.408 5185 E N 0.517 120.747 120.200 0.050 0.000 2.031 5185 E HA -0.212 4.083 4.350 -0.091 0.000 0.193 5185 E C 1.884 178.438 176.600 -0.075 0.000 0.994 5185 E CA 1.647 58.047 56.400 -0.001 0.000 0.800 5185 E CB -0.590 29.101 29.700 -0.015 0.000 0.752 5185 E HN 0.548 nan 8.360 nan 0.000 0.447 5186 E N 0.809 120.863 120.200 -0.242 0.000 2.077 5186 E HA -0.150 4.146 4.350 -0.091 0.000 0.193 5186 E C 1.671 178.137 176.600 -0.224 0.000 0.989 5186 E CA 1.394 57.601 56.400 -0.322 0.000 0.800 5186 E CB -0.466 28.895 29.700 -0.565 0.000 0.746 5186 E HN 0.462 nan 8.360 nan 0.000 0.452 5187 W N 0.990 122.308 121.300 0.030 0.000 2.342 5187 W HA -0.196 4.408 4.660 -0.093 0.000 0.297 5187 W C 2.529 179.019 176.519 -0.049 0.000 1.213 5187 W CA 0.830 58.158 57.345 -0.028 0.000 1.251 5187 W CB -0.219 29.189 29.460 -0.088 0.000 1.136 5187 W HN 0.198 nan 8.180 nan 0.000 0.526 5188 Q N 0.706 120.595 119.800 0.148 0.000 2.020 5188 Q HA -0.122 4.163 4.340 -0.091 0.000 0.198 5188 Q C 2.311 178.339 176.000 0.048 0.000 0.974 5188 Q CA 1.710 57.558 55.803 0.074 0.000 0.829 5188 Q CB -0.431 28.341 28.738 0.055 0.000 0.894 5188 Q HN 0.179 nan 8.270 nan 0.000 0.433 5189 A N -0.013 122.823 122.820 0.026 0.000 2.239 5189 A HA -0.042 4.224 4.320 -0.091 0.000 0.209 5189 A C 1.649 179.248 177.584 0.025 0.000 1.171 5189 A CA 0.536 52.583 52.037 0.018 0.000 0.768 5189 A CB -0.255 18.742 19.000 -0.004 0.000 0.790 5189 A HN 0.471 nan 8.150 nan 0.000 0.478 5190 M N -1.395 118.232 119.600 0.047 0.000 2.556 5190 M HA 0.233 4.659 4.480 -0.091 0.000 0.245 5190 M C 1.275 177.620 176.300 0.075 0.000 1.128 5190 M CA 1.144 56.486 55.300 0.070 0.000 1.069 5190 M CB 0.165 32.847 32.600 0.137 0.000 1.469 5190 M HN 0.659 nan 8.290 nan 0.000 0.494 5191 G N -0.321 108.519 108.800 0.066 0.000 2.157 5191 G HA2 -0.195 3.711 3.960 -0.091 0.000 0.248 5191 G HA3 -0.195 3.711 3.960 -0.091 0.000 0.248 5191 G C 0.092 175.024 174.900 0.052 0.000 0.979 5191 G CA 0.122 45.259 45.100 0.061 0.000 0.650 5191 G HN 0.353 nan 8.290 nan 0.000 0.529 5192 V N 1.378 121.323 119.914 0.053 0.000 3.139 5192 V HA 0.396 4.462 4.120 -0.091 0.000 0.307 5192 V C 1.712 177.793 176.094 -0.021 0.000 1.095 5192 V CA 1.182 63.487 62.300 0.008 0.000 1.160 5192 V CB 1.232 33.040 31.823 -0.026 0.000 1.003 5192 V HN 0.405 nan 8.190 nan 0.000 0.489 5193 M N 1.585 121.163 119.600 -0.038 0.000 2.969 5193 M HA 0.268 4.694 4.480 -0.091 0.000 0.234 5193 M C 0.426 176.701 176.300 -0.042 0.000 1.409 5193 M CA 0.219 55.501 55.300 -0.030 0.000 1.314 5193 M CB -0.088 32.525 32.600 0.021 0.000 1.130 5193 M HN 0.783 nan 8.290 nan 0.000 0.558 5194 N N -0.344 118.330 118.700 -0.043 0.000 2.471 5194 N HA 0.279 4.965 4.740 -0.091 0.000 0.288 5194 N C -1.864 173.602 175.510 -0.073 0.000 1.220 5194 N CA -0.506 52.533 53.050 -0.018 0.000 0.893 5194 N CB 1.343 39.838 38.487 0.014 0.000 1.256 5194 N HN 0.259 nan 8.380 nan 0.000 0.534 5195 Y N -0.921 119.365 120.300 -0.024 0.000 2.328 5195 Y HA 0.268 4.766 4.550 -0.088 0.000 0.337 5195 Y C 0.176 176.028 175.900 -0.079 0.000 0.966 5195 Y CA -0.560 57.507 58.100 -0.057 0.000 1.136 5195 Y CB 1.351 39.799 38.460 -0.020 0.000 1.170 5195 Y HN 0.828 nan 8.280 nan 0.000 0.470 5196 E N 2.886 123.193 120.200 0.178 0.000 2.433 5196 E HA 0.511 4.807 4.350 -0.091 0.000 0.264 5196 E C -1.054 175.540 176.600 -0.009 0.000 0.960 5196 E CA -0.786 55.627 56.400 0.020 0.000 0.866 5196 E CB 1.531 31.225 29.700 -0.010 0.000 1.615 5196 E HN 0.586 nan 8.360 nan 0.000 0.442 5197 M N -0.544 119.023 119.600 -0.056 0.000 2.313 5197 M HA 0.350 4.775 4.480 -0.091 0.000 0.400 5197 M C -0.241 176.034 176.300 -0.042 0.000 0.989 5197 M CA -0.050 55.216 55.300 -0.056 0.000 0.977 5197 M CB 1.039 33.588 32.600 -0.085 0.000 1.808 5197 M HN 0.418 nan 8.290 nan 0.000 0.613 5198 E N 0.100 120.277 120.200 -0.038 0.000 2.508 5198 E HA 0.217 4.512 4.350 -0.091 0.000 0.217 5198 E C 1.528 178.109 176.600 -0.031 0.000 0.896 5198 E CA 0.251 56.632 56.400 -0.031 0.000 1.118 5198 E CB 0.597 30.279 29.700 -0.030 0.000 1.133 5198 E HN 0.167 nan 8.360 nan 0.000 0.526 5199 S N 1.338 117.021 115.700 -0.028 0.000 2.363 5199 S HA -0.265 4.151 4.470 -0.091 0.000 0.218 5199 S C 2.251 176.837 174.600 -0.023 0.000 1.035 5199 S CA 1.352 59.537 58.200 -0.024 0.000 1.043 5199 S CB -0.705 62.484 63.200 -0.018 0.000 0.986 5199 S HN 0.415 nan 8.310 nan 0.000 0.423 5200 A N 1.397 124.209 122.820 -0.013 0.000 1.984 5200 A HA -0.310 3.956 4.320 -0.091 0.000 0.224 5200 A C 2.287 179.873 177.584 0.002 0.000 1.256 5200 A CA 2.725 54.764 52.037 0.003 0.000 0.679 5200 A CB -1.788 17.217 19.000 0.008 0.000 0.829 5200 A HN 0.600 nan 8.150 nan 0.000 0.483 5201 T N -0.692 113.854 114.554 -0.013 0.000 2.770 5201 T HA -0.031 4.264 4.350 -0.091 0.000 0.258 5201 T C 1.826 176.443 174.700 -0.138 0.000 1.039 5201 T CA 1.149 63.230 62.100 -0.031 0.000 1.143 5201 T CB -0.515 68.345 68.868 -0.013 0.000 0.866 5201 T HN 0.304 nan 8.240 nan 0.000 0.428 5202 L N 1.536 122.680 121.223 -0.133 0.000 1.978 5202 L HA -0.115 4.170 4.340 -0.091 0.000 0.218 5202 L C 2.259 179.031 176.870 -0.164 0.000 1.075 5202 L CA 1.749 56.481 54.840 -0.179 0.000 0.767 5202 L CB -0.943 41.054 42.059 -0.102 0.000 0.890 5202 L HN 0.265 nan 8.230 nan 0.000 0.434 5203 L N -1.269 119.907 121.223 -0.078 0.000 2.017 5203 L HA -0.212 4.074 4.340 -0.091 0.000 0.208 5203 L C 2.493 179.346 176.870 -0.029 0.000 1.073 5203 L CA 1.945 56.769 54.840 -0.027 0.000 0.745 5203 L CB -1.602 40.469 42.059 0.019 0.000 0.894 5203 L HN 0.532 nan 8.230 nan 0.000 0.432 5204 T N -2.072 112.451 114.554 -0.051 0.000 2.857 5204 T HA -0.208 4.087 4.350 -0.091 0.000 0.266 5204 T C 1.740 176.299 174.700 -0.234 0.000 1.048 5204 T CA 1.172 63.226 62.100 -0.077 0.000 1.139 5204 T CB -0.358 68.502 68.868 -0.014 0.000 0.874 5204 T HN 0.441 nan 8.240 nan 0.000 0.455 5205 M N -0.334 119.016 119.600 -0.417 0.000 2.619 5205 M HA 0.259 4.685 4.480 -0.091 0.000 0.251 5205 M C 1.418 177.391 176.300 -0.544 0.000 1.106 5205 M CA 0.678 55.471 55.300 -0.845 0.000 1.086 5205 M CB -0.519 31.119 32.600 -1.604 0.000 1.465 5205 M HN 0.277 nan 8.290 nan 0.000 0.506 5206 C N 0.270 119.372 119.300 -0.331 0.000 2.464 5206 C HA 0.421 4.826 4.460 -0.091 0.000 0.348 5206 C C 2.955 177.905 174.990 -0.068 0.000 1.367 5206 C CA 0.489 59.387 59.018 -0.201 0.000 2.012 5206 C CB -0.364 27.284 27.740 -0.154 0.000 2.434 5206 C HN 0.710 nan 8.230 nan 0.000 0.536 5207 A N 1.299 124.110 122.820 -0.015 0.000 2.125 5207 A HA -0.093 4.172 4.320 -0.091 0.000 0.219 5207 A C 2.050 179.740 177.584 0.177 0.000 1.156 5207 A CA 2.125 54.240 52.037 0.130 0.000 0.671 5207 A CB -0.454 18.702 19.000 0.260 0.000 0.794 5207 A HN 0.708 nan 8.150 nan 0.000 0.459 5208 S N -2.129 113.537 115.700 -0.056 0.000 2.540 5208 S HA 0.153 4.568 4.470 -0.091 0.000 0.222 5208 S C 0.894 175.456 174.600 -0.063 0.000 1.008 5208 S CA -0.100 58.004 58.200 -0.159 0.000 0.939 5208 S CB 0.100 62.967 63.200 -0.556 0.000 0.865 5208 S HN 0.587 nan 8.310 nan 0.000 0.499 5209 Q N 1.003 120.769 119.800 -0.056 0.000 2.141 5209 Q HA 0.350 4.635 4.340 -0.091 0.000 0.248 5209 Q C 0.475 176.476 176.000 0.001 0.000 0.834 5209 Q CA -0.044 55.739 55.803 -0.032 0.000 1.096 5209 Q CB 0.824 29.516 28.738 -0.076 0.000 1.189 5209 Q HN 0.635 nan 8.270 nan 0.000 0.471 5210 G N 1.748 110.565 108.800 0.029 0.000 2.305 5210 G HA2 -0.271 3.634 3.960 -0.091 0.000 0.287 5210 G HA3 -0.271 3.634 3.960 -0.091 0.000 0.287 5210 G C -0.187 174.744 174.900 0.052 0.000 1.036 5210 G CA 0.363 45.490 45.100 0.045 0.000 0.887 5210 G HN 0.326 nan 8.290 nan 0.000 0.505 5211 L N -0.605 120.649 121.223 0.051 0.000 2.409 5211 L HA 0.529 4.814 4.340 -0.091 0.000 0.272 5211 L C 0.806 177.740 176.870 0.106 0.000 0.980 5211 L CA -1.121 53.778 54.840 0.098 0.000 0.826 5211 L CB 1.695 43.832 42.059 0.131 0.000 1.268 5211 L HN 0.106 nan 8.230 nan 0.000 0.407 5212 R N 2.044 122.615 120.500 0.119 0.000 2.539 5212 R HA 0.755 5.041 4.340 -0.091 0.000 0.275 5212 R C -0.394 175.992 176.300 0.143 0.000 1.077 5212 R CA -0.296 55.867 56.100 0.104 0.000 1.097 5212 R CB 1.269 31.611 30.300 0.070 0.000 1.018 5212 R HN 0.711 nan 8.270 nan 0.000 0.483 5213 A N 0.833 123.716 122.820 0.105 0.000 2.574 5213 A HA 0.720 4.986 4.320 -0.091 0.000 0.297 5213 A C -0.869 176.753 177.584 0.064 0.000 1.062 5213 A CA -0.436 51.667 52.037 0.110 0.000 0.686 5213 A CB 2.162 21.223 19.000 0.102 0.000 1.285 5213 A HN 0.760 nan 8.150 nan 0.000 0.403 5214 G N -0.126 108.707 108.800 0.054 0.000 2.818 5214 G HA2 0.741 4.646 3.960 -0.091 0.000 0.286 5214 G HA3 0.741 4.646 3.960 -0.091 0.000 0.286 5214 G C -1.010 173.905 174.900 0.025 0.000 1.364 5214 G CA -0.502 44.616 45.100 0.030 0.000 0.938 5214 G HN 1.137 nan 8.290 nan 0.000 0.490 5215 M N 1.105 120.714 119.600 0.015 0.000 2.331 5215 M HA 0.388 4.814 4.480 -0.091 0.000 0.249 5215 M C -2.162 174.141 176.300 0.005 0.000 1.010 5215 M CA -0.622 54.684 55.300 0.010 0.000 0.939 5215 M CB 1.632 34.238 32.600 0.010 0.000 2.126 5215 M HN 0.647 nan 8.290 nan 0.000 0.472 5216 V N 4.835 124.749 119.914 -0.000 0.000 2.487 5216 V HA 1.022 5.087 4.120 -0.091 0.000 0.298 5216 V C -0.992 175.100 176.094 -0.004 0.000 1.028 5216 V CA 0.171 62.469 62.300 -0.003 0.000 0.860 5216 V CB 1.530 33.347 31.823 -0.009 0.000 0.991 5216 V HN 1.004 nan 8.190 nan 0.000 0.427 5217 A N 4.472 127.291 122.820 -0.002 0.000 2.486 5217 A HA 1.035 5.301 4.320 -0.091 0.000 0.289 5217 A C -0.054 177.529 177.584 -0.000 0.000 1.176 5217 A CA -0.338 51.697 52.037 -0.004 0.000 0.757 5217 A CB 1.882 20.880 19.000 -0.003 0.000 1.337 5217 A HN 1.645 nan 8.150 nan 0.000 0.423 5218 G N -1.032 107.766 108.800 -0.003 0.000 2.542 5218 G HA2 0.540 4.446 3.960 -0.091 0.000 0.311 5218 G HA3 0.540 4.446 3.960 -0.091 0.000 0.311 5218 G C -1.359 173.547 174.900 0.011 0.000 1.298 5218 G CA -0.398 44.704 45.100 0.003 0.000 0.973 5218 G HN 0.829 nan 8.290 nan 0.000 0.487 5219 V N 3.298 123.228 119.914 0.025 0.000 2.322 5219 V HA 0.125 4.191 4.120 -0.091 0.000 0.258 5219 V C 1.298 177.407 176.094 0.026 0.000 1.074 5219 V CA -0.222 62.100 62.300 0.036 0.000 0.909 5219 V CB 0.289 32.149 31.823 0.062 0.000 1.090 5219 V HN 0.733 nan 8.190 nan 0.000 0.486 5220 I N 3.272 123.852 120.570 0.017 0.000 3.793 5220 I HA 0.466 4.582 4.170 -0.091 0.000 0.315 5220 I C 0.310 176.439 176.117 0.020 0.000 1.275 5220 I CA 0.379 61.684 61.300 0.009 0.000 1.214 5220 I CB 0.698 38.697 38.000 -0.002 0.000 1.018 5220 I HN 0.407 nan 8.210 nan 0.000 0.439 5221 V N 0.875 120.808 119.914 0.031 0.000 3.174 5221 V HA 0.458 4.524 4.120 -0.091 0.000 0.280 5221 V C -2.217 173.903 176.094 0.043 0.000 1.554 5221 V CA -0.622 61.699 62.300 0.036 0.000 1.016 5221 V CB 2.243 34.089 31.823 0.039 0.000 1.197 5221 V HN 0.384 nan 8.190 nan 0.000 0.453 5222 N N 4.379 123.102 118.700 0.039 0.000 2.480 5222 N HA 0.445 5.131 4.740 -0.091 0.000 0.289 5222 N C 0.475 176.009 175.510 0.040 0.000 1.073 5222 N CA -0.506 52.568 53.050 0.039 0.000 0.885 5222 N CB 2.091 40.595 38.487 0.027 0.000 1.421 5222 N HN 0.785 nan 8.380 nan 0.000 0.503 5223 R N 1.977 122.508 120.500 0.052 0.000 2.070 5223 R HA -0.107 4.178 4.340 -0.091 0.000 0.232 5223 R C 1.160 177.486 176.300 0.043 0.000 1.138 5223 R CA 2.171 58.304 56.100 0.054 0.000 0.936 5223 R CB -0.863 29.484 30.300 0.077 0.000 0.839 5223 R HN 0.639 nan 8.270 nan 0.000 0.429 5224 T N 0.683 115.261 114.554 0.040 0.000 2.822 5224 T HA -0.186 4.109 4.350 -0.091 0.000 0.270 5224 T C 0.641 175.353 174.700 0.020 0.000 1.064 5224 T CA 1.159 63.275 62.100 0.027 0.000 1.131 5224 T CB -0.051 68.824 68.868 0.012 0.000 0.858 5224 T HN 0.344 nan 8.240 nan 0.000 0.483 5225 Q N 2.156 121.968 119.800 0.019 0.000 2.377 5225 Q HA 0.146 4.432 4.340 -0.091 0.000 0.249 5225 Q C -0.026 175.987 176.000 0.022 0.000 1.005 5225 Q CA -0.549 55.265 55.803 0.019 0.000 0.912 5225 Q CB 0.845 29.594 28.738 0.019 0.000 1.223 5225 Q HN 0.553 nan 8.270 nan 0.000 0.459 5226 Q N 3.287 123.099 119.800 0.020 0.000 2.546 5226 Q HA -0.040 4.245 4.340 -0.091 0.000 0.237 5226 Q C -0.778 175.233 176.000 0.018 0.000 1.333 5226 Q CA 0.689 56.504 55.803 0.020 0.000 0.877 5226 Q CB -0.034 28.715 28.738 0.017 0.000 1.629 5226 Q HN 0.504 nan 8.270 nan 0.000 0.549 5227 E N 3.241 123.452 120.200 0.019 0.000 2.647 5227 E HA 0.072 4.367 4.350 -0.091 0.000 0.320 5227 E C -1.240 175.371 176.600 0.017 0.000 0.951 5227 E CA -0.577 55.834 56.400 0.018 0.000 0.809 5227 E CB 1.396 31.107 29.700 0.018 0.000 1.295 5227 E HN 0.680 nan 8.360 nan 0.000 0.407 5228 I N 6.313 126.892 120.570 0.014 0.000 2.581 5228 I HA 0.184 4.300 4.170 -0.091 0.000 0.285 5228 I C -1.831 174.293 176.117 0.012 0.000 1.129 5228 I CA -0.949 60.358 61.300 0.012 0.000 1.397 5228 I CB 0.068 38.074 38.000 0.009 0.000 1.399 5228 I HN 0.490 nan 8.210 nan 0.000 0.537 5229 P HA -0.045 nan 4.420 nan 0.000 0.282 5229 P C -0.660 176.645 177.300 0.008 0.000 1.273 5229 P CA -0.160 62.947 63.100 0.013 0.000 0.809 5229 P CB 0.443 32.151 31.700 0.014 0.000 1.246 5230 N N -1.659 117.044 118.700 0.005 0.000 2.346 5230 N HA 0.275 4.961 4.740 -0.091 0.000 0.289 5230 N C 0.815 176.322 175.510 -0.005 0.000 1.027 5230 N CA -0.267 52.784 53.050 0.001 0.000 0.864 5230 N CB 2.022 40.511 38.487 0.003 0.000 1.370 5230 N HN 0.299 nan 8.380 nan 0.000 0.481 5231 A N 3.051 125.866 122.820 -0.007 0.000 1.917 5231 A HA -0.209 4.057 4.320 -0.091 0.000 0.219 5231 A C 1.785 179.357 177.584 -0.019 0.000 1.182 5231 A CA 1.851 53.880 52.037 -0.013 0.000 0.633 5231 A CB -0.398 18.595 19.000 -0.012 0.000 0.819 5231 A HN 0.792 nan 8.150 nan 0.000 0.448 5232 E N -0.330 119.860 120.200 -0.017 0.000 2.107 5232 E HA -0.085 4.211 4.350 -0.091 0.000 0.191 5232 E C 1.960 178.541 176.600 -0.032 0.000 0.982 5232 E CA 1.807 58.194 56.400 -0.022 0.000 0.809 5232 E CB -0.692 28.999 29.700 -0.014 0.000 0.756 5232 E HN 0.499 nan 8.360 nan 0.000 0.459 5233 T N 0.762 115.303 114.554 -0.021 0.000 2.803 5233 T HA -0.171 4.125 4.350 -0.091 0.000 0.269 5233 T C 1.763 176.433 174.700 -0.051 0.000 1.052 5233 T CA 1.707 63.792 62.100 -0.024 0.000 1.136 5233 T CB -0.216 68.650 68.868 -0.004 0.000 0.864 5233 T HN 0.230 nan 8.240 nan 0.000 0.467 5234 M N 0.116 119.689 119.600 -0.045 0.000 2.254 5234 M HA 0.022 4.447 4.480 -0.091 0.000 0.265 5234 M C 2.292 178.543 176.300 -0.081 0.000 1.066 5234 M CA 1.271 56.538 55.300 -0.055 0.000 1.123 5234 M CB -0.224 32.355 32.600 -0.035 0.000 1.388 5234 M HN 0.005 nan 8.290 nan 0.000 0.425 5235 K N 0.369 120.722 120.400 -0.078 0.000 2.062 5235 K HA -0.121 4.144 4.320 -0.091 0.000 0.205 5235 K C 1.985 178.497 176.600 -0.147 0.000 1.051 5235 K CA 1.081 57.315 56.287 -0.089 0.000 0.941 5235 K CB -0.266 32.195 32.500 -0.065 0.000 0.719 5235 K HN 0.314 nan 8.250 nan 0.000 0.440 5236 Q N 0.207 119.909 119.800 -0.165 0.000 1.942 5236 Q HA -0.189 4.097 4.340 -0.091 0.000 0.203 5236 Q C 1.691 177.351 176.000 -0.566 0.000 0.987 5236 Q CA 2.399 58.021 55.803 -0.303 0.000 0.844 5236 Q CB -0.375 28.267 28.738 -0.159 0.000 0.911 5236 Q HN 0.229 nan 8.270 nan 0.000 0.423 5237 T N 1.324 115.677 114.554 -0.336 0.000 2.649 5237 T HA -0.259 4.037 4.350 -0.091 0.000 0.268 5237 T C 1.590 176.169 174.700 -0.201 0.000 1.036 5237 T CA 1.867 63.832 62.100 -0.225 0.000 1.157 5237 T CB -0.349 68.469 68.868 -0.083 0.000 0.861 5237 T HN 0.409 nan 8.240 nan 0.000 0.445 5238 E N 0.339 120.439 120.200 -0.168 0.000 2.021 5238 E HA -0.163 4.133 4.350 -0.091 0.000 0.200 5238 E C 2.567 179.087 176.600 -0.134 0.000 1.015 5238 E CA 1.554 57.882 56.400 -0.119 0.000 0.824 5238 E CB -0.162 29.477 29.700 -0.103 0.000 0.762 5238 E HN 0.391 nan 8.360 nan 0.000 0.454 5239 S N 0.215 115.800 115.700 -0.192 0.000 2.393 5239 S HA -0.242 4.174 4.470 -0.091 0.000 0.234 5239 S C 1.708 176.284 174.600 -0.040 0.000 1.064 5239 S CA 1.720 59.832 58.200 -0.147 0.000 1.088 5239 S CB -0.679 62.407 63.200 -0.191 0.000 0.939 5239 S HN 0.375 nan 8.310 nan 0.000 0.448 5240 H N 1.202 120.254 119.070 -0.030 0.000 2.423 5240 H HA 0.191 4.693 4.556 -0.091 0.000 0.297 5240 H C 2.407 177.714 175.328 -0.034 0.000 1.075 5240 H CA 0.975 57.005 56.048 -0.031 0.000 1.342 5240 H CB -0.966 28.777 29.762 -0.031 0.000 1.395 5240 H HN 0.469 nan 8.280 nan 0.000 0.530 5241 A N 0.836 123.695 122.820 0.064 0.000 1.898 5241 A HA -0.081 4.185 4.320 -0.091 0.000 0.216 5241 A C 2.751 180.336 177.584 0.003 0.000 1.181 5241 A CA 1.462 53.511 52.037 0.020 0.000 0.620 5241 A CB -0.742 18.254 19.000 -0.006 0.000 0.819 5241 A HN 0.215 nan 8.150 nan 0.000 0.442 5242 V N 0.251 120.161 119.914 -0.008 0.000 2.261 5242 V HA -0.259 3.807 4.120 -0.091 0.000 0.246 5242 V C 2.535 178.623 176.094 -0.010 0.000 1.047 5242 V CA 2.459 64.747 62.300 -0.021 0.000 1.015 5242 V CB -0.736 31.065 31.823 -0.036 0.000 0.642 5242 V HN 0.551 nan 8.190 nan 0.000 0.446 5243 K N 0.325 120.731 120.400 0.010 0.000 2.057 5243 K HA -0.073 4.192 4.320 -0.091 0.000 0.207 5243 K C 1.898 178.497 176.600 -0.001 0.000 1.049 5243 K CA 1.527 57.819 56.287 0.008 0.000 0.931 5243 K CB -0.588 31.929 32.500 0.028 0.000 0.714 5243 K HN 0.428 nan 8.250 nan 0.000 0.440 5244 I N -0.361 120.214 120.570 0.007 0.000 2.208 5244 I HA -0.280 3.836 4.170 -0.091 0.000 0.245 5244 I C 2.177 178.285 176.117 -0.015 0.000 1.097 5244 I CA 1.236 62.532 61.300 -0.006 0.000 1.363 5244 I CB -0.182 37.819 38.000 0.001 0.000 1.051 5244 I HN 0.070 nan 8.210 nan 0.000 0.413 5245 V N -0.264 119.642 119.914 -0.014 0.000 2.591 5245 V HA -0.125 3.941 4.120 -0.091 0.000 0.249 5245 V C 2.224 178.305 176.094 -0.023 0.000 1.053 5245 V CA 1.295 63.584 62.300 -0.018 0.000 1.068 5245 V CB 0.421 32.234 31.823 -0.017 0.000 0.689 5245 V HN 0.192 nan 8.190 nan 0.000 0.462 5246 V N -0.001 119.899 119.914 -0.023 0.000 2.427 5246 V HA -0.109 3.957 4.120 -0.091 0.000 0.248 5246 V C 2.647 178.726 176.094 -0.025 0.000 1.051 5246 V CA 1.954 64.239 62.300 -0.025 0.000 1.048 5246 V CB -0.592 31.215 31.823 -0.025 0.000 0.666 5246 V HN 0.519 nan 8.190 nan 0.000 0.456 5247 E N 0.033 120.219 120.200 -0.023 0.000 2.274 5247 E HA -0.072 4.224 4.350 -0.091 0.000 0.194 5247 E C 2.208 178.790 176.600 -0.030 0.000 0.996 5247 E CA 1.164 57.549 56.400 -0.025 0.000 0.840 5247 E CB -0.153 29.533 29.700 -0.024 0.000 0.772 5247 E HN 0.578 nan 8.360 nan 0.000 0.491 5248 A N 1.076 123.878 122.820 -0.031 0.000 1.874 5248 A HA 0.041 4.306 4.320 -0.091 0.000 0.214 5248 A C 2.407 179.968 177.584 -0.038 0.000 1.189 5248 A CA 1.518 53.533 52.037 -0.037 0.000 0.615 5248 A CB -0.553 18.427 19.000 -0.034 0.000 0.830 5248 A HN 0.245 nan 8.150 nan 0.000 0.443 5249 A N -0.336 122.463 122.820 -0.035 0.000 1.948 5249 A HA -0.206 4.060 4.320 -0.091 0.000 0.220 5249 A C 2.257 179.819 177.584 -0.037 0.000 1.177 5249 A CA 1.617 53.631 52.037 -0.038 0.000 0.636 5249 A CB -0.555 18.422 19.000 -0.037 0.000 0.815 5249 A HN 0.435 nan 8.150 nan 0.000 0.449 5250 R N -0.336 120.145 120.500 -0.032 0.000 2.103 5250 R HA -0.189 4.097 4.340 -0.091 0.000 0.234 5250 R C 2.336 178.618 176.300 -0.030 0.000 1.132 5250 R CA 2.257 58.340 56.100 -0.029 0.000 0.925 5250 R CB -0.453 29.832 30.300 -0.026 0.000 0.842 5250 R HN 0.582 nan 8.270 nan 0.000 0.430 5251 R N 0.392 120.872 120.500 -0.033 0.000 2.120 5251 R HA -0.027 4.258 4.340 -0.091 0.000 0.234 5251 R C 1.689 177.968 176.300 -0.037 0.000 1.123 5251 R CA 0.529 56.608 56.100 -0.035 0.000 0.975 5251 R CB -0.363 29.913 30.300 -0.040 0.000 0.866 5251 R HN 0.158 nan 8.270 nan 0.000 0.446 5252 L N 1.552 122.751 121.223 -0.040 0.000 3.168 5252 L HA 0.064 4.350 4.340 -0.091 0.000 0.253 5252 L C -0.495 176.353 176.870 -0.037 0.000 1.384 5252 L CA 0.282 55.098 54.840 -0.041 0.000 1.131 5252 L CB -0.360 41.672 42.059 -0.044 0.000 1.552 5252 L HN 0.131 nan 8.230 nan 0.000 0.431 5253 L N 0.000 121.204 121.223 -0.031 0.000 2.949 5253 L HA 0.000 4.286 4.340 -0.091 0.000 0.249 5253 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 5253 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 5253 L HN 0.000 nan 8.230 nan 0.000 0.502