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 3c74_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 TQQEIPXXXX XXXXXSHAVK 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 0.000 174.597 174.600 -0.005 0.000 1.055 5004 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 5004 S CB 0.000 63.165 63.200 -0.059 0.000 0.593 5005 D N 1.781 122.185 120.400 0.007 0.000 2.333 5005 D HA 0.112 4.766 4.640 0.023 0.000 0.208 5005 D C 1.119 177.439 176.300 0.033 0.000 0.984 5005 D CA 1.262 55.273 54.000 0.019 0.000 0.873 5005 D CB 0.414 41.225 40.800 0.019 0.000 0.935 5005 D HN 0.554 nan 8.370 nan 0.000 0.521 5006 V N -2.399 117.534 119.914 0.032 0.000 2.919 5006 V HA 0.393 4.527 4.120 0.023 0.000 0.316 5006 V C 0.756 176.883 176.094 0.055 0.000 1.077 5006 V CA -0.990 61.346 62.300 0.060 0.000 0.977 5006 V CB 1.752 33.607 31.823 0.054 0.000 1.039 5006 V HN -0.138 nan 8.190 nan 0.000 0.441 5007 F N 0.799 120.704 119.950 -0.076 0.000 2.293 5007 F HA 0.146 4.687 4.527 0.023 0.000 0.297 5007 F C 1.828 177.439 175.800 -0.314 0.000 1.089 5007 F CA 2.056 59.933 58.000 -0.205 0.000 1.377 5007 F CB 0.056 38.899 39.000 -0.262 0.000 1.051 5007 F HN 0.825 nan 8.300 nan 0.000 0.511 5008 H N -1.323 117.730 119.070 -0.028 0.000 2.481 5008 H HA 0.234 4.804 4.556 0.023 0.000 0.291 5008 H C 2.031 177.331 175.328 -0.046 0.000 1.009 5008 H CA 0.944 56.951 56.048 -0.067 0.000 1.282 5008 H CB -0.086 29.682 29.762 0.010 0.000 1.457 5008 H HN 0.078 nan 8.280 nan 0.000 0.525 5009 L N -0.184 121.063 121.223 0.039 0.000 2.291 5009 L HA 0.111 4.464 4.340 0.023 0.000 0.214 5009 L C 1.057 178.047 176.870 0.201 0.000 1.120 5009 L CA 0.721 55.614 54.840 0.088 0.000 0.799 5009 L CB -0.336 41.719 42.059 -0.006 0.000 0.925 5009 L HN 0.548 nan 8.230 nan 0.000 0.446 5010 G N 1.329 110.160 108.800 0.052 0.000 2.272 5010 G HA2 -0.266 3.708 3.960 0.023 0.000 0.280 5010 G HA3 -0.266 3.708 3.960 0.023 0.000 0.280 5010 G C -0.255 174.699 174.900 0.089 0.000 1.067 5010 G CA 0.039 45.161 45.100 0.037 0.000 0.902 5010 G HN 0.250 nan 8.290 nan 0.000 0.500 5011 L N -0.006 121.245 121.223 0.047 0.000 2.370 5011 L HA 0.807 5.161 4.340 0.023 0.000 0.266 5011 L C 0.764 177.646 176.870 0.019 0.000 1.002 5011 L CA -0.596 54.266 54.840 0.037 0.000 0.818 5011 L CB 2.414 44.498 42.059 0.040 0.000 1.325 5011 L HN 0.367 nan 8.230 nan 0.000 0.418 5012 T N -2.763 111.799 114.554 0.013 0.000 2.952 5012 T HA 0.301 4.665 4.350 0.023 0.000 0.286 5012 T C 0.690 175.395 174.700 0.009 0.000 1.024 5012 T CA -0.749 61.357 62.100 0.009 0.000 1.029 5012 T CB 2.015 70.885 68.868 0.003 0.000 1.094 5012 T HN 0.636 nan 8.240 nan 0.000 0.515 5013 K N 0.481 120.886 120.400 0.009 0.000 2.097 5013 K HA -0.142 4.192 4.320 0.023 0.000 0.206 5013 K C 2.172 178.773 176.600 0.002 0.000 1.049 5013 K CA 1.369 57.660 56.287 0.007 0.000 0.933 5013 K CB -0.240 32.264 32.500 0.008 0.000 0.717 5013 K HN 0.704 nan 8.250 nan 0.000 0.442 5014 N N 0.524 119.224 118.700 -0.000 0.000 2.289 5014 N HA -0.177 4.577 4.740 0.023 0.000 0.184 5014 N C 0.808 176.314 175.510 -0.007 0.000 1.016 5014 N CA 1.161 54.209 53.050 -0.004 0.000 0.872 5014 N CB -0.026 38.458 38.487 -0.005 0.000 0.973 5014 N HN 0.242 nan 8.380 nan 0.000 0.433 5015 D N 0.714 121.110 120.400 -0.006 0.000 2.182 5015 D HA -0.132 4.522 4.640 0.023 0.000 0.201 5015 D C 1.734 178.029 176.300 -0.009 0.000 0.986 5015 D CA 0.706 54.700 54.000 -0.011 0.000 0.847 5015 D CB 0.038 40.834 40.800 -0.007 0.000 0.942 5015 D HN 0.304 nan 8.370 nan 0.000 0.467 5016 L N 0.452 121.673 121.223 -0.004 0.000 2.418 5016 L HA 0.007 4.361 4.340 0.023 0.000 0.218 5016 L C 0.658 177.524 176.870 -0.007 0.000 1.125 5016 L CA 0.429 55.266 54.840 -0.004 0.000 0.835 5016 L CB -0.211 41.845 42.059 -0.005 0.000 0.953 5016 L HN -0.089 nan 8.230 nan 0.000 0.454 5017 Q N 0.185 119.980 119.800 -0.007 0.000 2.435 5017 Q HA -0.265 4.089 4.340 0.023 0.000 0.312 5017 Q C 1.227 177.222 176.000 -0.008 0.000 1.333 5017 Q CA 0.951 56.750 55.803 -0.007 0.000 0.883 5017 Q CB -2.230 26.503 28.738 -0.007 0.000 1.170 5017 Q HN 0.674 nan 8.270 nan 0.000 0.443 5018 G N -1.947 106.847 108.800 -0.009 0.000 2.143 5018 G HA2 -0.266 3.708 3.960 0.023 0.000 0.249 5018 G HA3 -0.266 3.708 3.960 0.023 0.000 0.249 5018 G C 0.345 175.234 174.900 -0.018 0.000 0.981 5018 G CA 0.466 45.560 45.100 -0.011 0.000 0.665 5018 G HN 1.222 nan 8.290 nan 0.000 0.528 5019 A N -0.435 122.372 122.820 -0.021 0.000 2.511 5019 A HA 0.603 4.936 4.320 0.023 0.000 0.242 5019 A C 1.024 178.576 177.584 -0.053 0.000 1.069 5019 A CA 1.198 53.215 52.037 -0.034 0.000 0.763 5019 A CB 0.269 19.250 19.000 -0.030 0.000 1.001 5019 A HN 0.565 nan 8.150 nan 0.000 0.498 5020 Q N 0.843 120.601 119.800 -0.070 0.000 2.164 5020 Q HA 0.330 4.684 4.340 0.023 0.000 0.226 5020 Q C -0.620 175.283 176.000 -0.161 0.000 0.813 5020 Q CA 0.010 55.755 55.803 -0.097 0.000 0.978 5020 Q CB 0.757 29.457 28.738 -0.064 0.000 1.149 5020 Q HN 0.721 nan 8.270 nan 0.000 0.489 5021 L N 0.598 121.729 121.223 -0.154 0.000 2.386 5021 L HA 0.818 5.172 4.340 0.023 0.000 0.271 5021 L C -1.750 175.007 176.870 -0.189 0.000 0.993 5021 L CA -0.654 54.069 54.840 -0.194 0.000 0.819 5021 L CB 1.740 43.730 42.059 -0.115 0.000 1.294 5021 L HN -0.079 nan 8.230 nan 0.000 0.414 5022 A N 5.586 128.247 122.820 -0.265 0.000 2.371 5022 A HA 0.723 5.057 4.320 0.023 0.000 0.311 5022 A C -0.995 176.560 177.584 -0.047 0.000 1.068 5022 A CA -0.563 51.387 52.037 -0.144 0.000 0.744 5022 A CB 1.119 20.024 19.000 -0.158 0.000 1.239 5022 A HN 0.663 nan 8.150 nan 0.000 0.435 5023 I N 2.286 122.861 120.570 0.009 0.000 2.365 5023 I HA 0.381 4.565 4.170 0.023 0.000 0.291 5023 I C -0.194 175.971 176.117 0.079 0.000 1.004 5023 I CA -0.632 60.692 61.300 0.040 0.000 1.311 5023 I CB 1.768 39.781 38.000 0.020 0.000 1.401 5023 I HN 0.453 nan 8.210 nan 0.000 0.491 5024 V N 5.293 125.268 119.914 0.102 0.000 2.276 5024 V HA 0.465 4.599 4.120 0.023 0.000 0.268 5024 V C -2.495 173.648 176.094 0.082 0.000 1.032 5024 V CA -1.856 60.516 62.300 0.121 0.000 0.810 5024 V CB 0.265 32.196 31.823 0.179 0.000 1.060 5024 V HN 0.470 nan 8.190 nan 0.000 0.446 5025 P HA 0.307 nan 4.420 nan 0.000 0.275 5025 P C 0.924 178.251 177.300 0.045 0.000 1.266 5025 P CA 0.409 63.533 63.100 0.040 0.000 0.793 5025 P CB 1.595 33.306 31.700 0.020 0.000 1.074 5026 G N -0.809 108.007 108.800 0.026 0.000 2.486 5026 G HA2 -0.041 3.932 3.960 0.023 0.000 0.210 5026 G HA3 -0.041 3.932 3.960 0.023 0.000 0.210 5026 G C 0.202 175.104 174.900 0.003 0.000 1.168 5026 G CA 0.404 45.515 45.100 0.019 0.000 0.820 5026 G HN 0.489 nan 8.290 nan 0.000 0.544 5027 D N 0.518 120.915 120.400 -0.005 0.000 2.295 5027 D HA 0.301 4.955 4.640 0.023 0.000 0.248 5027 D C -1.415 174.878 176.300 -0.012 0.000 1.154 5027 D CA -2.290 51.699 54.000 -0.018 0.000 0.857 5027 D CB 2.003 42.789 40.800 -0.024 0.000 1.117 5027 D HN -0.079 nan 8.370 nan 0.000 0.468 5028 P HA -0.162 nan 4.420 nan 0.000 0.217 5028 P C 0.994 178.290 177.300 -0.007 0.000 1.148 5028 P CA 0.962 64.066 63.100 0.007 0.000 0.828 5028 P CB 0.367 32.067 31.700 -0.000 0.000 0.783 5029 E N -0.547 119.640 120.200 -0.023 0.000 2.209 5029 E HA -0.195 4.168 4.350 0.023 0.000 0.196 5029 E C 2.074 178.636 176.600 -0.064 0.000 0.993 5029 E CA 1.021 57.400 56.400 -0.037 0.000 0.819 5029 E CB -0.321 29.359 29.700 -0.034 0.000 0.745 5029 E HN 0.034 nan 8.360 nan 0.000 0.477 5030 R N -0.956 119.508 120.500 -0.060 0.000 2.246 5030 R HA 0.043 4.397 4.340 0.023 0.000 0.199 5030 R C 1.826 178.054 176.300 -0.120 0.000 0.984 5030 R CA 0.421 56.475 56.100 -0.078 0.000 1.015 5030 R CB 0.269 30.541 30.300 -0.048 0.000 0.930 5030 R HN 0.094 nan 8.270 nan 0.000 0.475 5031 V N 1.028 120.870 119.914 -0.119 0.000 2.287 5031 V HA -0.278 3.856 4.120 0.023 0.000 0.248 5031 V C 2.200 178.043 176.094 -0.419 0.000 1.053 5031 V CA 2.223 64.427 62.300 -0.159 0.000 1.027 5031 V CB -0.449 31.354 31.823 -0.034 0.000 0.646 5031 V HN 0.441 nan 8.190 nan 0.000 0.447 5032 E N 0.141 119.964 120.200 -0.628 0.000 2.077 5032 E HA -0.241 4.122 4.350 0.023 0.000 0.193 5032 E C 2.283 178.518 176.600 -0.608 0.000 0.989 5032 E CA 1.282 57.052 56.400 -1.051 0.000 0.800 5032 E CB -0.043 29.142 29.700 -0.858 0.000 0.746 5032 E HN 0.572 nan 8.360 nan 0.000 0.452 5033 K N 0.170 120.359 120.400 -0.351 0.000 2.097 5033 K HA -0.129 4.205 4.320 0.023 0.000 0.206 5033 K C 2.208 178.696 176.600 -0.186 0.000 1.049 5033 K CA 1.348 57.501 56.287 -0.224 0.000 0.933 5033 K CB -0.119 32.291 32.500 -0.150 0.000 0.717 5033 K HN 0.251 nan 8.250 nan 0.000 0.442 5034 I N 0.930 121.393 120.570 -0.177 0.000 2.202 5034 I HA -0.253 3.930 4.170 0.023 0.000 0.242 5034 I C 2.470 178.517 176.117 -0.117 0.000 1.091 5034 I CA 1.149 62.377 61.300 -0.120 0.000 1.368 5034 I CB -0.336 37.613 38.000 -0.085 0.000 1.058 5034 I HN 0.122 nan 8.210 nan 0.000 0.410 5035 A N 0.572 123.289 122.820 -0.171 0.000 2.015 5035 A HA -0.008 4.326 4.320 0.023 0.000 0.219 5035 A C 2.421 179.949 177.584 -0.093 0.000 1.163 5035 A CA 1.380 53.356 52.037 -0.102 0.000 0.646 5035 A CB -0.635 18.324 19.000 -0.068 0.000 0.806 5035 A HN 0.420 nan 8.150 nan 0.000 0.448 5036 A N -0.602 122.115 122.820 -0.171 0.000 2.172 5036 A HA 0.165 4.499 4.320 0.023 0.000 0.216 5036 A C 1.723 179.268 177.584 -0.065 0.000 1.154 5036 A CA 0.866 52.834 52.037 -0.116 0.000 0.701 5036 A CB -0.444 18.463 19.000 -0.155 0.000 0.789 5036 A HN 0.463 nan 8.150 nan 0.000 0.465 5037 L N -1.269 119.915 121.223 -0.064 0.000 2.592 5037 L HA 0.243 4.597 4.340 0.023 0.000 0.227 5037 L C 0.792 177.646 176.870 -0.026 0.000 1.127 5037 L CA -0.103 54.710 54.840 -0.045 0.000 0.884 5037 L CB -0.171 41.857 42.059 -0.052 0.000 1.065 5037 L HN 0.396 nan 8.230 nan 0.000 0.457 5038 M N -1.582 118.009 119.600 -0.015 0.000 2.861 5038 M HA 0.345 4.839 4.480 0.023 0.000 0.294 5038 M C -0.862 175.447 176.300 0.015 0.000 1.185 5038 M CA -0.837 54.464 55.300 0.002 0.000 0.809 5038 M CB 1.492 34.097 32.600 0.009 0.000 1.722 5038 M HN -0.176 nan 8.290 nan 0.000 0.496 5039 D N 0.961 121.374 120.400 0.020 0.000 2.225 5039 D HA 0.222 4.876 4.640 0.023 0.000 0.249 5039 D C -0.648 175.677 176.300 0.042 0.000 1.052 5039 D CA -0.178 53.837 54.000 0.025 0.000 0.909 5039 D CB 0.942 41.752 40.800 0.016 0.000 1.186 5039 D HN 0.429 nan 8.370 nan 0.000 0.431 5040 K N -0.061 120.366 120.400 0.045 0.000 3.689 5040 K HA -0.148 4.185 4.320 0.023 0.000 0.276 5040 K C -2.458 174.198 176.600 0.093 0.000 0.932 5040 K CA 0.015 56.335 56.287 0.055 0.000 0.758 5040 K CB -1.230 31.290 32.500 0.034 0.000 1.500 5040 K HN 0.282 nan 8.250 nan 0.000 0.448 5041 P HA 0.205 nan 4.420 nan 0.000 0.282 5041 P C -0.713 176.767 177.300 0.299 0.000 1.262 5041 P CA -0.419 62.859 63.100 0.296 0.000 0.773 5041 P CB 1.589 33.490 31.700 0.334 0.000 0.879 5042 V N 3.619 123.616 119.914 0.137 0.000 2.686 5042 V HA 0.396 4.530 4.120 0.023 0.000 0.306 5042 V C -0.396 175.193 176.094 -0.841 0.000 1.065 5042 V CA -1.222 60.906 62.300 -0.286 0.000 0.894 5042 V CB 2.057 33.780 31.823 -0.166 0.000 1.004 5042 V HN 0.389 nan 8.190 nan 0.000 0.424 5043 K N 5.489 124.936 120.400 -1.588 0.000 2.451 5043 K HA 0.259 4.593 4.320 0.023 0.000 0.280 5043 K C 0.160 176.328 176.600 -0.721 0.000 1.020 5043 K CA 0.535 55.803 56.287 -1.698 0.000 1.008 5043 K CB 0.708 32.480 32.500 -1.212 0.000 0.917 5043 K HN 0.707 nan 8.250 nan 0.000 0.478 5044 L N 2.211 123.129 121.223 -0.507 0.000 2.416 5044 L HA 0.425 4.779 4.340 0.023 0.000 0.188 5044 L C 0.501 177.273 176.870 -0.163 0.000 1.145 5044 L CA 0.322 55.023 54.840 -0.232 0.000 0.826 5044 L CB -0.054 41.939 42.059 -0.110 0.000 1.064 5044 L HN 0.796 nan 8.230 nan 0.000 0.490 5045 A N -1.162 121.583 122.820 -0.124 0.000 2.602 5045 A HA 0.649 4.983 4.320 0.023 0.000 0.290 5045 A C -1.174 176.325 177.584 -0.142 0.000 1.114 5045 A CA -0.272 51.688 52.037 -0.129 0.000 0.683 5045 A CB 1.872 20.863 19.000 -0.015 0.000 1.281 5045 A HN -0.073 nan 8.150 nan 0.000 0.416 5046 S N -0.044 115.444 115.700 -0.353 0.000 2.680 5046 S HA 0.616 5.100 4.470 0.023 0.000 0.262 5046 S C -1.744 172.570 174.600 -0.477 0.000 1.138 5046 S CA -0.292 57.760 58.200 -0.246 0.000 1.072 5046 S CB 0.054 63.179 63.200 -0.124 0.000 1.097 5046 S HN 0.766 nan 8.310 nan 0.000 0.468 5047 H N 3.218 122.360 119.070 0.120 0.000 2.759 5047 H HA 0.663 5.232 4.556 0.022 0.000 0.354 5047 H C 0.498 175.897 175.328 0.119 0.000 1.074 5047 H CA -0.941 55.176 56.048 0.115 0.000 1.226 5047 H CB 0.997 30.837 29.762 0.130 0.000 1.648 5047 H HN 0.498 nan 8.280 nan 0.000 0.529 5048 R N 0.954 121.533 120.500 0.132 0.000 3.853 5048 R HA -0.218 4.136 4.340 0.023 0.000 0.440 5048 R C 0.199 176.394 176.300 -0.175 0.000 0.241 5048 R CA 1.116 57.187 56.100 -0.047 0.000 1.395 5048 R CB -0.961 29.275 30.300 -0.107 0.000 0.984 5048 R HN 0.726 nan 8.270 nan 0.000 0.570 5049 E N 1.262 121.186 120.200 -0.460 0.000 2.419 5049 E HA 0.170 4.533 4.350 0.023 0.000 0.190 5049 E C -0.279 176.106 176.600 -0.358 0.000 1.040 5049 E CA 0.133 56.298 56.400 -0.392 0.000 0.900 5049 E CB -0.058 29.417 29.700 -0.376 0.000 1.054 5049 E HN 0.190 nan 8.360 nan 0.000 0.462 5050 F N 0.952 120.941 119.950 0.066 0.000 2.329 5050 F HA 0.241 4.781 4.527 0.021 0.000 0.362 5050 F C 0.617 176.461 175.800 0.072 0.000 1.113 5050 F CA -0.551 57.497 58.000 0.079 0.000 1.212 5050 F CB 0.684 39.749 39.000 0.107 0.000 1.509 5050 F HN -0.398 nan 8.300 nan 0.000 0.546 5051 T N 1.973 116.651 114.554 0.206 0.000 2.744 5051 T HA 0.434 4.798 4.350 0.023 0.000 0.291 5051 T C 0.029 174.870 174.700 0.233 0.000 0.957 5051 T CA -0.625 61.583 62.100 0.181 0.000 1.002 5051 T CB 0.662 69.626 68.868 0.159 0.000 0.919 5051 T HN 0.502 nan 8.240 nan 0.000 0.468 5052 S N 2.723 118.551 115.700 0.213 0.000 2.472 5052 S HA 0.757 5.241 4.470 0.023 0.000 0.303 5052 S C -1.381 173.363 174.600 0.241 0.000 1.099 5052 S CA -0.972 57.355 58.200 0.212 0.000 1.077 5052 S CB 1.127 64.404 63.200 0.127 0.000 1.031 5052 S HN 0.671 nan 8.310 nan 0.000 0.487 5053 W N 1.104 122.415 121.300 0.018 0.000 2.950 5053 W HA 0.614 5.287 4.660 0.022 0.000 0.340 5053 W C 0.066 176.587 176.519 0.004 0.000 1.139 5053 W CA -0.794 56.556 57.345 0.007 0.000 1.188 5053 W CB 1.973 31.436 29.460 0.004 0.000 1.426 5053 W HN 0.686 nan 8.180 nan 0.000 0.531 5054 R N 1.905 122.511 120.500 0.178 0.000 2.494 5054 R HA 0.858 5.212 4.340 0.023 0.000 0.305 5054 R C -0.671 175.715 176.300 0.142 0.000 0.959 5054 R CA -0.337 55.831 56.100 0.114 0.000 0.864 5054 R CB 1.316 31.635 30.300 0.032 0.000 1.159 5054 R HN 0.618 nan 8.270 nan 0.000 0.446 5055 A N 2.855 125.740 122.820 0.108 0.000 2.483 5055 A HA 0.537 4.871 4.320 0.023 0.000 0.286 5055 A C -1.444 176.169 177.584 0.048 0.000 1.207 5055 A CA -0.671 51.420 52.037 0.091 0.000 0.764 5055 A CB 1.843 20.898 19.000 0.093 0.000 1.341 5055 A HN 0.723 nan 8.150 nan 0.000 0.428 5056 E N -0.433 119.789 120.200 0.037 0.000 2.256 5056 E HA 0.544 4.908 4.350 0.023 0.000 0.268 5056 E C -2.266 174.342 176.600 0.012 0.000 0.877 5056 E CA -0.568 55.844 56.400 0.019 0.000 0.757 5056 E CB 1.866 31.577 29.700 0.017 0.000 1.183 5056 E HN 0.451 nan 8.360 nan 0.000 0.418 5057 L N 4.686 125.912 121.223 0.004 0.000 2.372 5057 L HA 0.356 4.710 4.340 0.023 0.000 0.273 5057 L C -1.153 175.715 176.870 -0.003 0.000 0.989 5057 L CA -0.052 54.788 54.840 -0.001 0.000 0.841 5057 L CB 1.242 43.299 42.059 -0.005 0.000 1.225 5057 L HN 0.610 nan 8.230 nan 0.000 0.414 5058 D N 4.452 124.850 120.400 -0.003 0.000 2.708 5058 D HA -0.183 4.470 4.640 0.023 0.000 0.236 5058 D C 1.142 177.441 176.300 -0.003 0.000 1.146 5058 D CA 1.661 55.659 54.000 -0.003 0.000 0.662 5058 D CB -1.085 39.711 40.800 -0.005 0.000 1.059 5058 D HN 1.202 nan 8.370 nan 0.000 0.428 5059 G N -1.027 107.773 108.800 -0.001 0.000 2.199 5059 G HA2 -0.349 3.625 3.960 0.023 0.000 0.254 5059 G HA3 -0.349 3.625 3.960 0.023 0.000 0.254 5059 G C 0.275 175.174 174.900 -0.002 0.000 0.982 5059 G CA 0.610 45.710 45.100 -0.001 0.000 0.632 5059 G HN 0.484 nan 8.290 nan 0.000 0.529 5060 K N 0.611 121.009 120.400 -0.003 0.000 2.221 5060 K HA 0.717 5.050 4.320 0.023 0.000 0.258 5060 K C 0.414 177.011 176.600 -0.004 0.000 0.944 5060 K CA -0.162 56.121 56.287 -0.005 0.000 0.823 5060 K CB 2.048 34.542 32.500 -0.009 0.000 1.113 5060 K HN 0.496 nan 8.250 nan 0.000 0.431 5061 A N 2.228 125.045 122.820 -0.005 0.000 2.511 5061 A HA 0.323 4.656 4.320 0.023 0.000 0.242 5061 A C -0.241 177.338 177.584 -0.008 0.000 1.069 5061 A CA -0.098 51.937 52.037 -0.003 0.000 0.763 5061 A CB 0.184 19.181 19.000 -0.005 0.000 1.001 5061 A HN 0.414 nan 8.150 nan 0.000 0.498 5062 V N 4.137 124.053 119.914 0.002 0.000 2.760 5062 V HA 0.367 4.501 4.120 0.023 0.000 0.309 5062 V C -0.545 175.559 176.094 0.018 0.000 1.077 5062 V CA -0.660 61.638 62.300 -0.002 0.000 0.910 5062 V CB 1.842 33.666 31.823 0.001 0.000 1.008 5062 V HN 0.745 nan 8.190 nan 0.000 0.424 5063 I N 4.054 124.627 120.570 0.005 0.000 2.437 5063 I HA 0.545 4.729 4.170 0.023 0.000 0.298 5063 I C -0.281 175.868 176.117 0.052 0.000 0.984 5063 I CA -0.620 60.702 61.300 0.036 0.000 1.214 5063 I CB 1.890 39.900 38.000 0.016 0.000 1.365 5063 I HN 0.277 nan 8.210 nan 0.000 0.469 5064 V N 5.160 125.136 119.914 0.102 0.000 2.444 5064 V HA 0.434 4.567 4.120 0.023 0.000 0.294 5064 V C -0.430 175.749 176.094 0.142 0.000 1.022 5064 V CA -0.481 61.880 62.300 0.101 0.000 0.850 5064 V CB 2.052 33.920 31.823 0.075 0.000 0.992 5064 V HN 0.915 nan 8.190 nan 0.000 0.426 5065 C N 4.990 124.370 119.300 0.133 0.000 2.608 5065 C HA 0.753 5.226 4.460 0.023 0.000 0.325 5065 C C 0.509 175.601 174.990 0.170 0.000 1.147 5065 C CA -0.274 58.843 59.018 0.166 0.000 1.359 5065 C CB 1.259 29.097 27.740 0.163 0.000 1.912 5065 C HN 1.052 nan 8.230 nan 0.000 0.466 5066 S N 3.170 118.981 115.700 0.184 0.000 2.617 5066 S HA 0.490 4.974 4.470 0.023 0.000 0.269 5066 S C 0.855 175.608 174.600 0.255 0.000 1.292 5066 S CA 0.382 58.678 58.200 0.160 0.000 1.010 5066 S CB 1.425 64.683 63.200 0.097 0.000 0.944 5066 S HN 1.069 nan 8.310 nan 0.000 0.536 5067 T N -1.964 112.698 114.554 0.180 0.000 2.978 5067 T HA 0.552 4.916 4.350 0.023 0.000 0.248 5067 T C 1.193 175.949 174.700 0.094 0.000 1.018 5067 T CA 0.469 62.709 62.100 0.233 0.000 1.026 5067 T CB -0.819 68.134 68.868 0.141 0.000 1.032 5067 T HN 1.992 nan 8.240 nan 0.000 0.485 5068 G N 1.488 110.279 108.800 -0.014 0.000 2.698 5068 G HA2 -0.073 3.901 3.960 0.023 0.000 0.225 5068 G HA3 -0.073 3.901 3.960 0.023 0.000 0.225 5068 G C -0.728 174.150 174.900 -0.037 0.000 1.345 5068 G CA -0.513 44.535 45.100 -0.085 0.000 0.871 5068 G HN 0.644 nan 8.290 nan 0.000 0.540 5069 I N 2.082 122.622 120.570 -0.050 0.000 2.365 5069 I HA 0.549 4.733 4.170 0.023 0.000 0.291 5069 I C 1.070 177.178 176.117 -0.014 0.000 1.004 5069 I CA 0.846 62.130 61.300 -0.028 0.000 1.311 5069 I CB 0.822 38.797 38.000 -0.041 0.000 1.401 5069 I HN 2.087 nan 8.210 nan 0.000 0.491 5070 G N 3.814 112.614 108.800 0.001 0.000 2.663 5070 G HA2 -0.088 3.886 3.960 0.023 0.000 0.686 5070 G HA3 -0.088 3.886 3.960 0.023 0.000 0.686 5070 G C 0.505 175.411 174.900 0.009 0.000 1.246 5070 G CA -0.442 44.660 45.100 0.005 0.000 0.795 5070 G HN 0.937 nan 8.290 nan 0.000 0.627 5071 G N 0.368 109.171 108.800 0.005 0.000 2.421 5071 G HA2 0.108 4.081 3.960 0.023 0.000 0.216 5071 G HA3 0.108 4.081 3.960 0.023 0.000 0.216 5071 G C 0.159 175.065 174.900 0.010 0.000 1.171 5071 G CA 2.005 47.107 45.100 0.003 0.000 0.775 5071 G HN 0.694 nan 8.290 nan 0.000 0.543 5072 P HA -0.127 nan 4.420 nan 0.000 0.214 5072 P C 2.310 179.636 177.300 0.043 0.000 1.163 5072 P CA 1.877 64.981 63.100 0.006 0.000 0.889 5072 P CB -0.136 31.562 31.700 -0.005 0.000 0.790 5073 S N -1.695 114.042 115.700 0.061 0.000 2.368 5073 S HA -0.152 4.332 4.470 0.023 0.000 0.225 5073 S C 1.925 176.650 174.600 0.209 0.000 1.030 5073 S CA 2.021 60.309 58.200 0.147 0.000 0.999 5073 S CB -1.323 61.911 63.200 0.057 0.000 0.844 5073 S HN 0.177 nan 8.310 nan 0.000 0.459 5074 T N 1.673 116.291 114.554 0.107 0.000 2.720 5074 T HA -0.127 4.237 4.350 0.023 0.000 0.268 5074 T C 2.201 176.897 174.700 -0.006 0.000 1.037 5074 T CA 1.730 63.866 62.100 0.060 0.000 1.144 5074 T CB -0.593 68.278 68.868 0.005 0.000 0.864 5074 T HN 0.711 nan 8.240 nan 0.000 0.444 5075 S N 1.216 116.916 115.700 0.000 0.000 2.399 5075 S HA -0.024 4.459 4.470 0.023 0.000 0.231 5075 S C 2.075 176.673 174.600 -0.004 0.000 1.022 5075 S CA 0.744 58.943 58.200 -0.001 0.000 0.983 5075 S CB -0.736 62.548 63.200 0.139 0.000 0.803 5075 S HN 0.504 nan 8.310 nan 0.000 0.480 5076 I N 2.104 122.663 120.570 -0.018 0.000 2.202 5076 I HA -0.112 4.072 4.170 0.023 0.000 0.242 5076 I C 3.102 179.087 176.117 -0.220 0.000 1.091 5076 I CA 1.143 62.374 61.300 -0.115 0.000 1.368 5076 I CB -0.662 37.209 38.000 -0.215 0.000 1.058 5076 I HN 0.437 nan 8.210 nan 0.000 0.410 5077 A N 0.369 123.035 122.820 -0.258 0.000 1.902 5077 A HA -0.142 4.191 4.320 0.023 0.000 0.217 5077 A C 2.402 179.931 177.584 -0.092 0.000 1.181 5077 A CA 1.709 53.588 52.037 -0.263 0.000 0.623 5077 A CB -0.924 18.035 19.000 -0.069 0.000 0.818 5077 A HN 0.239 nan 8.150 nan 0.000 0.443 5078 V N 0.197 120.027 119.914 -0.139 0.000 2.307 5078 V HA -0.229 3.904 4.120 0.023 0.000 0.245 5078 V C 2.620 178.631 176.094 -0.138 0.000 1.045 5078 V CA 2.394 64.513 62.300 -0.302 0.000 1.024 5078 V CB -0.760 30.686 31.823 -0.627 0.000 0.651 5078 V HN 0.750 nan 8.190 nan 0.000 0.449 5079 E N 1.074 121.220 120.200 -0.090 0.000 2.058 5079 E HA -0.249 4.114 4.350 0.023 0.000 0.194 5079 E C 2.077 178.703 176.600 0.044 0.000 0.997 5079 E CA 2.021 58.421 56.400 0.001 0.000 0.801 5079 E CB -0.326 29.404 29.700 0.051 0.000 0.746 5079 E HN 0.675 nan 8.360 nan 0.000 0.450 5080 E N -0.243 119.971 120.200 0.024 0.000 2.208 5080 E HA -0.071 4.293 4.350 0.023 0.000 0.193 5080 E C 2.231 178.867 176.600 0.060 0.000 0.988 5080 E CA 0.681 57.104 56.400 0.038 0.000 0.828 5080 E CB -0.070 29.635 29.700 0.008 0.000 0.763 5080 E HN 0.304 nan 8.360 nan 0.000 0.478 5081 L N 0.539 121.822 121.223 0.099 0.000 2.093 5081 L HA -0.143 4.211 4.340 0.023 0.000 0.208 5081 L C 2.535 179.511 176.870 0.177 0.000 1.085 5081 L CA 0.889 55.825 54.840 0.159 0.000 0.755 5081 L CB -0.333 41.907 42.059 0.301 0.000 0.904 5081 L HN 0.140 nan 8.230 nan 0.000 0.435 5082 A N -0.616 122.350 122.820 0.244 0.000 1.933 5082 A HA -0.241 4.092 4.320 0.023 0.000 0.218 5082 A C 2.185 179.832 177.584 0.105 0.000 1.175 5082 A CA 1.377 53.537 52.037 0.205 0.000 0.628 5082 A CB -0.422 18.695 19.000 0.196 0.000 0.814 5082 A HN 0.459 nan 8.150 nan 0.000 0.444 5083 Q N -0.646 119.205 119.800 0.085 0.000 2.181 5083 Q HA -0.084 4.270 4.340 0.023 0.000 0.205 5083 Q C 1.754 177.782 176.000 0.046 0.000 0.980 5083 Q CA 1.325 57.163 55.803 0.059 0.000 0.862 5083 Q CB -0.260 28.511 28.738 0.055 0.000 0.905 5083 Q HN 0.689 nan 8.270 nan 0.000 0.429 5084 L N -1.871 119.380 121.223 0.047 0.000 2.509 5084 L HA 0.129 4.483 4.340 0.023 0.000 0.222 5084 L C 1.290 178.170 176.870 0.018 0.000 1.123 5084 L CA 0.640 55.498 54.840 0.030 0.000 0.856 5084 L CB 0.395 42.471 42.059 0.029 0.000 0.985 5084 L HN 0.403 nan 8.230 nan 0.000 0.456 5085 G N -0.749 108.062 108.800 0.019 0.000 2.370 5085 G HA2 -0.119 3.855 3.960 0.023 0.000 0.174 5085 G HA3 -0.119 3.855 3.960 0.023 0.000 0.174 5085 G C 0.131 175.012 174.900 -0.032 0.000 1.002 5085 G CA -0.748 44.352 45.100 -0.000 0.000 0.730 5085 G HN -0.004 nan 8.290 nan 0.000 0.497 5086 I N 1.549 122.086 120.570 -0.056 0.000 2.556 5086 I HA 0.367 4.550 4.170 0.023 0.000 0.284 5086 I C 1.192 177.203 176.117 -0.176 0.000 1.114 5086 I CA 0.083 61.255 61.300 -0.213 0.000 1.418 5086 I CB 1.095 38.837 38.000 -0.430 0.000 1.394 5086 I HN 0.065 nan 8.210 nan 0.000 0.552 5087 R N 2.999 123.376 120.500 -0.205 0.000 2.419 5087 R HA 0.195 4.549 4.340 0.023 0.000 0.235 5087 R C -0.179 176.074 176.300 -0.078 0.000 0.899 5087 R CA 0.223 56.286 56.100 -0.061 0.000 1.048 5087 R CB 0.462 30.751 30.300 -0.018 0.000 1.182 5087 R HN 0.521 nan 8.270 nan 0.000 0.544 5088 T N 1.398 115.784 114.554 -0.280 0.000 2.840 5088 T HA 0.566 4.930 4.350 0.023 0.000 0.287 5088 T C -0.959 173.511 174.700 -0.383 0.000 0.991 5088 T CA -0.318 61.676 62.100 -0.177 0.000 0.964 5088 T CB 1.169 69.979 68.868 -0.096 0.000 0.954 5088 T HN -0.170 nan 8.240 nan 0.000 0.438 5089 F N 2.555 122.503 119.950 -0.004 0.000 2.467 5089 F HA 0.594 5.136 4.527 0.025 0.000 0.336 5089 F C -0.176 175.622 175.800 -0.005 0.000 1.123 5089 F CA -1.093 56.904 58.000 -0.004 0.000 0.964 5089 F CB 1.356 40.350 39.000 -0.011 0.000 1.136 5089 F HN 0.226 nan 8.300 nan 0.000 0.447 5090 L N 4.041 125.347 121.223 0.138 0.000 2.319 5090 L HA 0.550 4.904 4.340 0.023 0.000 0.281 5090 L C -0.386 176.533 176.870 0.083 0.000 1.005 5090 L CA -0.886 54.003 54.840 0.082 0.000 0.828 5090 L CB 1.754 43.833 42.059 0.033 0.000 1.227 5090 L HN 0.490 nan 8.230 nan 0.000 0.415 5091 R N 4.481 125.022 120.500 0.069 0.000 2.265 5091 R HA 0.579 4.933 4.340 0.023 0.000 0.319 5091 R C -1.175 175.146 176.300 0.035 0.000 1.006 5091 R CA -0.111 56.022 56.100 0.055 0.000 0.880 5091 R CB 0.983 31.309 30.300 0.043 0.000 1.077 5091 R HN 0.627 nan 8.270 nan 0.000 0.454 5092 I N 4.170 124.759 120.570 0.032 0.000 2.436 5092 I HA 0.762 4.946 4.170 0.023 0.000 0.289 5092 I C -0.607 175.521 176.117 0.020 0.000 1.010 5092 I CA -0.238 61.075 61.300 0.021 0.000 1.098 5092 I CB 1.629 39.638 38.000 0.015 0.000 1.266 5092 I HN 0.809 nan 8.210 nan 0.000 0.434 5093 G N 4.027 112.838 108.800 0.017 0.000 2.870 5093 G HA2 0.673 4.646 3.960 0.023 0.000 0.299 5093 G HA3 0.673 4.646 3.960 0.023 0.000 0.299 5093 G C -1.120 173.790 174.900 0.018 0.000 1.324 5093 G CA -0.305 44.806 45.100 0.017 0.000 0.808 5093 G HN 0.572 nan 8.290 nan 0.000 0.535 5094 T N -2.987 111.579 114.554 0.021 0.000 2.924 5094 T HA 0.770 5.133 4.350 0.023 0.000 0.291 5094 T C -0.564 174.155 174.700 0.032 0.000 1.045 5094 T CA -0.654 61.461 62.100 0.025 0.000 1.015 5094 T CB 2.116 71.000 68.868 0.027 0.000 1.103 5094 T HN 0.959 nan 8.240 nan 0.000 0.496 5095 T N -0.535 114.037 114.554 0.029 0.000 2.840 5095 T HA 0.649 5.013 4.350 0.023 0.000 0.317 5095 T C -0.774 173.937 174.700 0.018 0.000 1.401 5095 T CA -0.405 61.710 62.100 0.025 0.000 1.028 5095 T CB 1.370 70.243 68.868 0.010 0.000 1.317 5095 T HN 1.198 nan 8.240 nan 0.000 0.495 5096 G N 1.693 110.504 108.800 0.019 0.000 2.415 5096 G HA2 0.638 4.611 3.960 0.023 0.000 0.317 5096 G HA3 0.638 4.611 3.960 0.023 0.000 0.317 5096 G C 0.078 174.978 174.900 -0.001 0.000 1.152 5096 G CA -0.165 44.942 45.100 0.012 0.000 0.956 5096 G HN 0.985 nan 8.290 nan 0.000 0.458 5097 A N 2.383 125.182 122.820 -0.036 0.000 2.462 5097 A HA 0.488 4.822 4.320 0.023 0.000 0.243 5097 A C 1.141 178.682 177.584 -0.072 0.000 1.076 5097 A CA -0.234 51.751 52.037 -0.086 0.000 0.773 5097 A CB 0.136 19.062 19.000 -0.124 0.000 1.010 5097 A HN 1.298 nan 8.150 nan 0.000 0.493 5098 I N -1.883 118.622 120.570 -0.108 0.000 4.154 5098 I HA 0.240 4.424 4.170 0.023 0.000 0.334 5098 I C -0.131 175.942 176.117 -0.073 0.000 1.371 5098 I CA -0.312 60.945 61.300 -0.071 0.000 1.110 5098 I CB 0.194 38.135 38.000 -0.099 0.000 1.085 5098 I HN 0.358 nan 8.210 nan 0.000 0.398 5099 Q N 2.057 121.774 119.800 -0.139 0.000 2.256 5099 Q HA 0.391 4.745 4.340 0.023 0.000 0.257 5099 Q C -1.970 173.921 176.000 -0.181 0.000 0.936 5099 Q CA -1.907 53.809 55.803 -0.144 0.000 0.903 5099 Q CB 1.921 30.520 28.738 -0.232 0.000 1.263 5099 Q HN -0.005 nan 8.270 nan 0.000 0.440 5100 P HA -0.139 nan 4.420 nan 0.000 0.219 5100 P C 0.919 178.201 177.300 -0.031 0.000 1.150 5100 P CA 1.301 64.388 63.100 -0.021 0.000 0.814 5100 P CB 0.086 31.810 31.700 0.040 0.000 0.787 5101 H N -1.196 117.844 119.070 -0.051 0.000 2.547 5101 H HA 0.118 4.688 4.556 0.022 0.000 0.272 5101 H C 0.510 175.800 175.328 -0.063 0.000 0.989 5101 H CA 0.096 56.120 56.048 -0.039 0.000 1.214 5101 H CB -0.759 28.989 29.762 -0.024 0.000 1.389 5101 H HN 0.138 nan 8.280 nan 0.000 0.577 5102 I N 2.848 123.078 120.570 -0.566 0.000 2.352 5102 I HA 0.077 4.261 4.170 0.023 0.000 0.290 5102 I C -0.273 175.744 176.117 -0.167 0.000 1.036 5102 I CA -0.229 60.807 61.300 -0.441 0.000 1.336 5102 I CB 0.830 38.451 38.000 -0.632 0.000 1.407 5102 I HN 0.143 nan 8.210 nan 0.000 0.497 5103 N N 4.090 122.761 118.700 -0.047 0.000 2.477 5103 N HA 0.418 5.171 4.740 0.023 0.000 0.284 5103 N C -0.935 174.568 175.510 -0.012 0.000 1.182 5103 N CA -0.845 52.194 53.050 -0.019 0.000 0.949 5103 N CB 1.656 40.148 38.487 0.008 0.000 1.204 5103 N HN 0.205 nan 8.380 nan 0.000 0.526 5104 V N 1.159 121.068 119.914 -0.009 0.000 2.485 5104 V HA 0.303 4.437 4.120 0.023 0.000 0.287 5104 V C 1.339 177.433 176.094 -0.000 0.000 1.022 5104 V CA 1.228 63.526 62.300 -0.003 0.000 1.067 5104 V CB -0.142 31.682 31.823 0.002 0.000 0.967 5104 V HN 1.092 nan 8.190 nan 0.000 0.479 5105 G N 3.923 112.724 108.800 0.001 0.000 2.316 5105 G HA2 -0.162 3.812 3.960 0.023 0.000 0.203 5105 G HA3 -0.162 3.812 3.960 0.023 0.000 0.203 5105 G C -0.093 174.790 174.900 -0.027 0.000 0.999 5105 G CA -0.148 44.946 45.100 -0.010 0.000 0.649 5105 G HN 0.660 nan 8.290 nan 0.000 0.489 5106 D N 0.318 120.719 120.400 0.001 0.000 2.368 5106 D HA 0.494 5.148 4.640 0.023 0.000 0.240 5106 D C 0.436 176.755 176.300 0.031 0.000 1.169 5106 D CA 0.188 54.203 54.000 0.026 0.000 0.906 5106 D CB 1.711 42.594 40.800 0.138 0.000 1.187 5106 D HN 0.224 nan 8.370 nan 0.000 0.435 5107 V N 2.070 121.998 119.914 0.023 0.000 2.513 5107 V HA 0.402 4.536 4.120 0.023 0.000 0.299 5107 V C -0.159 175.967 176.094 0.053 0.000 1.035 5107 V CA -0.742 61.573 62.300 0.025 0.000 0.889 5107 V CB 1.322 33.146 31.823 0.001 0.000 0.988 5107 V HN 0.291 nan 8.190 nan 0.000 0.440 5108 L N 5.081 126.333 121.223 0.049 0.000 2.333 5108 L HA 0.673 5.026 4.340 0.023 0.000 0.280 5108 L C -0.779 176.108 176.870 0.027 0.000 1.004 5108 L CA -0.842 54.031 54.840 0.055 0.000 0.820 5108 L CB 2.014 44.097 42.059 0.041 0.000 1.247 5108 L HN 0.319 nan 8.230 nan 0.000 0.416 5109 V N 1.390 121.319 119.914 0.025 0.000 2.398 5109 V HA 0.366 4.500 4.120 0.023 0.000 0.286 5109 V C 0.207 176.307 176.094 0.009 0.000 1.026 5109 V CA -0.425 61.880 62.300 0.010 0.000 0.868 5109 V CB 1.715 33.537 31.823 -0.002 0.000 0.982 5109 V HN 0.745 nan 8.190 nan 0.000 0.443 5110 T N 3.149 117.704 114.554 0.002 0.000 2.744 5110 T HA 0.243 4.606 4.350 0.023 0.000 0.291 5110 T C 1.288 175.989 174.700 0.001 0.000 0.957 5110 T CA 0.147 62.246 62.100 -0.003 0.000 1.002 5110 T CB 1.329 70.190 68.868 -0.011 0.000 0.919 5110 T HN 0.967 nan 8.240 nan 0.000 0.468 5111 T N 0.857 115.413 114.554 0.005 0.000 2.894 5111 T HA 0.454 4.818 4.350 0.023 0.000 0.258 5111 T C 0.776 175.481 174.700 0.008 0.000 1.043 5111 T CA 0.331 62.440 62.100 0.015 0.000 1.141 5111 T CB 0.132 69.014 68.868 0.024 0.000 0.873 5111 T HN 0.744 nan 8.240 nan 0.000 0.449 5112 A N -0.038 122.777 122.820 -0.007 0.000 2.610 5112 A HA 0.706 5.040 4.320 0.023 0.000 0.291 5112 A C -1.010 176.552 177.584 -0.037 0.000 1.086 5112 A CA -0.824 51.203 52.037 -0.017 0.000 0.677 5112 A CB 1.497 20.484 19.000 -0.021 0.000 1.278 5112 A HN 0.222 nan 8.150 nan 0.000 0.414 5113 S N -0.282 115.394 115.700 -0.041 0.000 2.513 5113 S HA 0.569 5.053 4.470 0.023 0.000 0.299 5113 S C -0.455 174.092 174.600 -0.089 0.000 1.087 5113 S CA -0.501 57.658 58.200 -0.069 0.000 1.012 5113 S CB 1.653 64.824 63.200 -0.048 0.000 1.044 5113 S HN 0.815 nan 8.310 nan 0.000 0.485 5114 V N 3.626 123.439 119.914 -0.169 0.000 2.479 5114 V HA 0.189 4.322 4.120 0.023 0.000 0.281 5114 V C 0.605 176.618 176.094 -0.136 0.000 1.031 5114 V CA -0.004 62.162 62.300 -0.222 0.000 1.038 5114 V CB 0.005 31.507 31.823 -0.535 0.000 0.981 5114 V HN 0.700 nan 8.190 nan 0.000 0.478 5115 R N 4.811 125.283 120.500 -0.048 0.000 3.266 5115 R HA 0.236 4.590 4.340 0.023 0.000 0.224 5115 R C -0.388 175.946 176.300 0.057 0.000 1.525 5115 R CA -0.490 55.620 56.100 0.016 0.000 1.364 5115 R CB 0.063 30.396 30.300 0.055 0.000 1.276 5115 R HN 0.471 nan 8.270 nan 0.000 0.660 5116 L N 2.335 123.593 121.223 0.059 0.000 2.851 5116 L HA 0.098 4.452 4.340 0.023 0.000 0.237 5116 L C 0.293 177.239 176.870 0.128 0.000 1.257 5116 L CA 0.323 55.258 54.840 0.159 0.000 1.061 5116 L CB -0.890 41.294 42.059 0.208 0.000 1.372 5116 L HN 0.483 nan 8.230 nan 0.000 0.493 5117 D N -2.886 117.570 120.400 0.093 0.000 2.553 5117 D HA 0.415 5.069 4.640 0.023 0.000 0.249 5117 D C 0.795 177.142 176.300 0.080 0.000 1.062 5117 D CA -0.219 53.823 54.000 0.070 0.000 1.085 5117 D CB 1.585 42.410 40.800 0.042 0.000 1.350 5117 D HN -0.076 nan 8.370 nan 0.000 0.575 5118 G N -1.051 107.780 108.800 0.052 0.000 2.743 5118 G HA2 0.238 4.211 3.960 0.023 0.000 0.206 5118 G HA3 0.238 4.211 3.960 0.023 0.000 0.206 5118 G C 1.273 176.168 174.900 -0.008 0.000 1.115 5118 G CA 0.610 45.743 45.100 0.055 0.000 0.782 5118 G HN 0.614 nan 8.290 nan 0.000 0.524 5119 A N 1.781 124.553 122.820 -0.080 0.000 1.969 5119 A HA -0.003 4.331 4.320 0.023 0.000 0.218 5119 A C 2.673 180.328 177.584 0.118 0.000 1.169 5119 A CA 2.358 54.300 52.037 -0.159 0.000 0.635 5119 A CB -0.664 18.303 19.000 -0.055 0.000 0.810 5119 A HN 0.689 nan 8.150 nan 0.000 0.445 5120 S N 0.261 116.057 115.700 0.160 0.000 2.400 5120 S HA -0.126 4.358 4.470 0.023 0.000 0.232 5120 S C 1.724 176.485 174.600 0.267 0.000 1.025 5120 S CA 1.494 59.836 58.200 0.236 0.000 0.993 5120 S CB -0.755 62.529 63.200 0.140 0.000 0.808 5120 S HN 0.440 nan 8.310 nan 0.000 0.478 5121 L N 0.549 121.906 121.223 0.224 0.000 2.362 5121 L HA -0.021 4.332 4.340 0.023 0.000 0.219 5121 L C 2.075 179.051 176.870 0.177 0.000 1.134 5121 L CA 1.005 55.963 54.840 0.197 0.000 0.807 5121 L CB -0.638 41.529 42.059 0.180 0.000 0.927 5121 L HN 0.338 nan 8.230 nan 0.000 0.447 5122 H N -1.914 117.111 119.070 -0.075 0.000 2.556 5122 H HA 0.029 4.596 4.556 0.019 0.000 0.268 5122 H C 1.096 176.070 175.328 -0.590 0.000 0.996 5122 H CA 0.743 56.591 56.048 -0.334 0.000 1.157 5122 H CB 0.038 29.529 29.762 -0.453 0.000 1.355 5122 H HN 0.264 nan 8.280 nan 0.000 0.597 5123 F N -1.356 118.619 119.950 0.042 0.000 2.699 5123 F HA 0.575 5.114 4.527 0.020 0.000 0.295 5123 F C 0.825 176.539 175.800 -0.144 0.000 1.052 5123 F CA 0.313 58.280 58.000 -0.054 0.000 1.239 5123 F CB 0.888 39.845 39.000 -0.070 0.000 1.018 5123 F HN 0.029 nan 8.300 nan 0.000 0.627 5124 A N 0.460 123.306 122.820 0.044 0.000 2.589 5124 A HA 0.640 4.973 4.320 0.023 0.000 0.296 5124 A C -2.861 174.743 177.584 0.034 0.000 1.062 5124 A CA -1.343 50.639 52.037 -0.091 0.000 0.686 5124 A CB 0.743 19.492 19.000 -0.418 0.000 1.282 5124 A HN -0.174 nan 8.150 nan 0.000 0.404 5125 P HA 0.207 nan 4.420 nan 0.000 0.274 5125 P C 0.840 178.222 177.300 0.137 0.000 1.246 5125 P CA -0.340 62.810 63.100 0.083 0.000 0.795 5125 P CB 0.522 32.263 31.700 0.069 0.000 1.006 5126 M N 1.196 120.863 119.600 0.112 0.000 2.267 5126 M HA -0.187 4.307 4.480 0.023 0.000 0.263 5126 M C 1.711 178.085 176.300 0.125 0.000 1.063 5126 M CA 1.712 57.082 55.300 0.117 0.000 1.090 5126 M CB -1.068 31.586 32.600 0.090 0.000 1.392 5126 M HN 0.347 nan 8.290 nan 0.000 0.422 5127 E N -0.817 119.456 120.200 0.121 0.000 2.204 5127 E HA -0.192 4.171 4.350 0.023 0.000 0.195 5127 E C 0.594 177.267 176.600 0.121 0.000 0.990 5127 E CA 0.424 56.885 56.400 0.103 0.000 0.821 5127 E CB -1.167 28.585 29.700 0.086 0.000 0.750 5127 E HN 0.497 nan 8.360 nan 0.000 0.477 5128 F N 4.470 124.441 119.950 0.035 0.000 2.572 5128 F HA 0.114 4.650 4.527 0.015 0.000 0.370 5128 F C -1.883 173.935 175.800 0.030 0.000 1.103 5128 F CA -2.065 55.956 58.000 0.034 0.000 1.286 5128 F CB 0.532 39.558 39.000 0.043 0.000 1.105 5128 F HN -0.133 nan 8.300 nan 0.000 0.583 5129 P HA 0.180 nan 4.420 nan 0.000 0.279 5129 P C -1.335 175.940 177.300 -0.042 0.000 1.239 5129 P CA -0.494 62.495 63.100 -0.186 0.000 0.789 5129 P CB 1.334 32.869 31.700 -0.275 0.000 0.933 5130 A N 3.672 126.512 122.820 0.033 0.000 3.063 5130 A HA 0.274 4.607 4.320 0.023 0.000 0.263 5130 A C 0.263 177.859 177.584 0.020 0.000 1.736 5130 A CA -0.356 51.718 52.037 0.063 0.000 1.408 5130 A CB -0.956 18.070 19.000 0.044 0.000 1.108 5130 A HN 0.456 nan 8.150 nan 0.000 0.621 5131 V N 1.472 121.393 119.914 0.011 0.000 2.539 5131 V HA 0.691 4.825 4.120 0.023 0.000 0.292 5131 V C 0.656 176.769 176.094 0.032 0.000 1.045 5131 V CA -0.183 62.118 62.300 0.002 0.000 0.945 5131 V CB 1.407 33.209 31.823 -0.035 0.000 0.993 5131 V HN 0.862 nan 8.190 nan 0.000 0.464 5132 A N 4.186 127.026 122.820 0.033 0.000 2.332 5132 A HA 0.413 4.747 4.320 0.023 0.000 0.258 5132 A C -0.003 177.622 177.584 0.068 0.000 1.087 5132 A CA -0.304 51.759 52.037 0.043 0.000 0.802 5132 A CB 0.232 19.249 19.000 0.030 0.000 1.042 5132 A HN 1.010 nan 8.150 nan 0.000 0.489 5133 D N -0.007 120.436 120.400 0.072 0.000 2.424 5133 D HA 0.127 4.781 4.640 0.023 0.000 0.244 5133 D C 0.672 177.039 176.300 0.111 0.000 1.134 5133 D CA 0.016 54.075 54.000 0.098 0.000 0.881 5133 D CB 0.177 41.027 40.800 0.083 0.000 1.191 5133 D HN 0.379 nan 8.370 nan 0.000 0.445 5134 F N 3.920 123.879 119.950 0.014 0.000 2.134 5134 F HA -0.085 4.455 4.527 0.022 0.000 0.299 5134 F C 1.990 177.796 175.800 0.010 0.000 1.097 5134 F CA 1.714 59.719 58.000 0.009 0.000 1.264 5134 F CB -0.315 38.688 39.000 0.005 0.000 1.001 5134 F HN 0.483 nan 8.300 nan 0.000 0.479 5135 A N -0.567 122.236 122.820 -0.027 0.000 1.898 5135 A HA -0.181 4.152 4.320 0.023 0.000 0.216 5135 A C 2.358 179.856 177.584 -0.142 0.000 1.181 5135 A CA 1.669 53.638 52.037 -0.114 0.000 0.620 5135 A CB -1.639 17.373 19.000 0.019 0.000 0.819 5135 A HN 0.557 nan 8.150 nan 0.000 0.442 5136 C N -0.955 118.301 119.300 -0.072 0.000 2.413 5136 C HA -0.096 4.378 4.460 0.023 0.000 0.276 5136 C C 3.049 177.983 174.990 -0.093 0.000 1.236 5136 C CA 1.595 60.579 59.018 -0.056 0.000 1.735 5136 C CB -1.558 26.179 27.740 -0.005 0.000 2.031 5136 C HN 0.647 nan 8.230 nan 0.000 0.474 5137 T N 0.517 114.997 114.554 -0.124 0.000 2.746 5137 T HA -0.153 4.210 4.350 0.023 0.000 0.267 5137 T C 1.792 176.370 174.700 -0.202 0.000 1.039 5137 T CA 2.103 64.123 62.100 -0.133 0.000 1.142 5137 T CB -0.564 68.242 68.868 -0.104 0.000 0.866 5137 T HN 0.598 nan 8.240 nan 0.000 0.444 5138 T N 2.279 116.613 114.554 -0.367 0.000 2.622 5138 T HA -0.124 4.240 4.350 0.023 0.000 0.266 5138 T C 2.420 177.007 174.700 -0.189 0.000 1.047 5138 T CA 1.423 63.308 62.100 -0.358 0.000 1.159 5138 T CB -0.762 67.778 68.868 -0.547 0.000 0.863 5138 T HN 0.443 nan 8.240 nan 0.000 0.422 5139 A N 0.996 123.722 122.820 -0.157 0.000 1.948 5139 A HA -0.079 4.255 4.320 0.023 0.000 0.220 5139 A C 2.327 179.870 177.584 -0.069 0.000 1.177 5139 A CA 1.475 53.456 52.037 -0.092 0.000 0.636 5139 A CB -0.945 18.012 19.000 -0.071 0.000 0.815 5139 A HN 0.506 nan 8.150 nan 0.000 0.449 5140 L N -0.919 120.262 121.223 -0.070 0.000 2.156 5140 L HA -0.113 4.241 4.340 0.023 0.000 0.208 5140 L C 2.405 179.248 176.870 -0.045 0.000 1.095 5140 L CA 0.740 55.552 54.840 -0.046 0.000 0.770 5140 L CB -0.262 41.774 42.059 -0.038 0.000 0.914 5140 L HN 0.259 nan 8.230 nan 0.000 0.439 5141 V N -0.719 119.158 119.914 -0.062 0.000 2.488 5141 V HA -0.137 3.997 4.120 0.023 0.000 0.246 5141 V C 2.389 178.455 176.094 -0.047 0.000 1.046 5141 V CA 1.231 63.498 62.300 -0.054 0.000 1.053 5141 V CB -0.323 31.462 31.823 -0.063 0.000 0.679 5141 V HN 0.402 nan 8.190 nan 0.000 0.458 5142 E N 0.818 120.986 120.200 -0.054 0.000 2.072 5142 E HA -0.130 4.233 4.350 0.023 0.000 0.191 5142 E C 2.368 178.951 176.600 -0.029 0.000 0.985 5142 E CA 1.399 57.774 56.400 -0.041 0.000 0.801 5142 E CB -0.431 29.242 29.700 -0.045 0.000 0.750 5142 E HN 0.552 nan 8.360 nan 0.000 0.452 5143 A N 1.882 124.684 122.820 -0.029 0.000 1.902 5143 A HA -0.067 4.266 4.320 0.023 0.000 0.217 5143 A C 2.471 180.050 177.584 -0.008 0.000 1.181 5143 A CA 2.005 54.031 52.037 -0.018 0.000 0.623 5143 A CB -0.609 18.380 19.000 -0.018 0.000 0.818 5143 A HN 0.267 nan 8.150 nan 0.000 0.443 5144 A N -0.326 122.487 122.820 -0.011 0.000 1.933 5144 A HA -0.174 4.159 4.320 0.023 0.000 0.218 5144 A C 2.128 179.706 177.584 -0.010 0.000 1.175 5144 A CA 2.025 54.059 52.037 -0.006 0.000 0.628 5144 A CB -0.423 18.565 19.000 -0.020 0.000 0.814 5144 A HN 0.573 nan 8.150 nan 0.000 0.444 5145 K N 0.300 120.689 120.400 -0.019 0.000 2.057 5145 K HA -0.130 4.203 4.320 0.023 0.000 0.206 5145 K C 2.257 178.851 176.600 -0.010 0.000 1.050 5145 K CA 1.674 57.950 56.287 -0.019 0.000 0.935 5145 K CB -0.181 32.306 32.500 -0.022 0.000 0.715 5145 K HN 0.601 nan 8.250 nan 0.000 0.439 5146 S N 0.189 115.885 115.700 -0.007 0.000 2.428 5146 S HA -0.071 4.412 4.470 0.023 0.000 0.230 5146 S C 1.852 176.457 174.600 0.007 0.000 1.014 5146 S CA 0.819 59.017 58.200 -0.003 0.000 0.957 5146 S CB -0.301 62.896 63.200 -0.006 0.000 0.784 5146 S HN 0.330 nan 8.310 nan 0.000 0.499 5147 I N 1.219 121.799 120.570 0.017 0.000 3.030 5147 I HA 0.242 4.426 4.170 0.023 0.000 0.270 5147 I C 1.770 177.924 176.117 0.061 0.000 1.211 5147 I CA 0.594 61.919 61.300 0.043 0.000 1.479 5147 I CB -0.334 37.703 38.000 0.063 0.000 1.105 5147 I HN 0.536 nan 8.210 nan 0.000 0.447 5148 G N 1.672 110.490 108.800 0.029 0.000 2.149 5148 G HA2 -0.172 3.802 3.960 0.023 0.000 0.235 5148 G HA3 -0.172 3.802 3.960 0.023 0.000 0.235 5148 G C 0.227 175.115 174.900 -0.021 0.000 1.018 5148 G CA -0.041 45.064 45.100 0.008 0.000 0.728 5148 G HN 0.543 nan 8.290 nan 0.000 0.508 5149 A N 0.472 123.273 122.820 -0.031 0.000 2.327 5149 A HA 0.793 5.126 4.320 0.023 0.000 0.283 5149 A C 0.976 178.486 177.584 -0.123 0.000 1.127 5149 A CA 0.671 52.635 52.037 -0.122 0.000 0.810 5149 A CB 0.371 19.318 19.000 -0.088 0.000 1.066 5149 A HN 1.736 nan 8.150 nan 0.000 0.492 5150 T N 0.919 115.382 114.554 -0.152 0.000 2.769 5150 T HA 0.486 4.849 4.350 0.023 0.000 0.293 5150 T C 0.105 174.669 174.700 -0.226 0.000 0.931 5150 T CA -0.078 61.923 62.100 -0.166 0.000 1.139 5150 T CB -0.086 68.709 68.868 -0.122 0.000 0.881 5150 T HN 0.534 nan 8.240 nan 0.000 0.532 5151 T N 3.504 117.866 114.554 -0.319 0.000 2.893 5151 T HA 0.460 4.823 4.350 0.023 0.000 0.291 5151 T C -0.816 173.593 174.700 -0.486 0.000 1.028 5151 T CA -0.853 61.076 62.100 -0.284 0.000 0.995 5151 T CB 1.202 69.990 68.868 -0.132 0.000 1.051 5151 T HN 0.721 nan 8.240 nan 0.000 0.470 5152 H N 0.592 119.663 119.070 0.001 0.000 2.589 5152 H HA 0.569 5.138 4.556 0.023 0.000 0.351 5152 H C -1.005 174.327 175.328 0.007 0.000 1.074 5152 H CA -0.570 55.488 56.048 0.016 0.000 1.203 5152 H CB 1.849 31.625 29.762 0.023 0.000 1.558 5152 H HN 0.286 nan 8.280 nan 0.000 0.522 5153 V N 1.749 121.732 119.914 0.116 0.000 2.513 5153 V HA 0.781 4.915 4.120 0.023 0.000 0.299 5153 V C 0.650 176.782 176.094 0.063 0.000 1.035 5153 V CA -0.206 62.132 62.300 0.063 0.000 0.889 5153 V CB 1.334 33.178 31.823 0.035 0.000 0.988 5153 V HN 1.123 nan 8.190 nan 0.000 0.440 5154 G N 2.727 111.550 108.800 0.038 0.000 2.368 5154 G HA2 0.302 4.275 3.960 0.023 0.000 0.269 5154 G HA3 0.302 4.275 3.960 0.023 0.000 0.269 5154 G C -1.443 173.456 174.900 -0.001 0.000 1.291 5154 G CA -0.392 44.722 45.100 0.024 0.000 0.903 5154 G HN 0.593 nan 8.290 nan 0.000 0.483 5155 V N 0.898 120.802 119.914 -0.017 0.000 2.567 5155 V HA 0.650 4.784 4.120 0.023 0.000 0.289 5155 V C 0.369 176.410 176.094 -0.089 0.000 1.049 5155 V CA 0.004 62.274 62.300 -0.050 0.000 0.969 5155 V CB 1.354 33.147 31.823 -0.051 0.000 0.995 5155 V HN 0.826 nan 8.190 nan 0.000 0.471 5156 T N 3.567 118.055 114.554 -0.110 0.000 2.856 5156 T HA 0.658 5.021 4.350 0.023 0.000 0.283 5156 T C -0.122 174.451 174.700 -0.212 0.000 1.008 5156 T CA -0.325 61.688 62.100 -0.144 0.000 0.997 5156 T CB 1.672 70.488 68.868 -0.088 0.000 0.992 5156 T HN 0.883 nan 8.240 nan 0.000 0.454 5157 A N 2.122 124.765 122.820 -0.295 0.000 2.252 5157 A HA 0.621 4.955 4.320 0.023 0.000 0.309 5157 A C 0.334 177.854 177.584 -0.107 0.000 1.285 5157 A CA -0.487 51.343 52.037 -0.346 0.000 0.900 5157 A CB 0.379 18.993 19.000 -0.643 0.000 1.157 5157 A HN 0.628 nan 8.150 nan 0.000 0.536 5158 S N 2.155 117.802 115.700 -0.088 0.000 2.448 5158 S HA 0.525 5.008 4.470 0.023 0.000 0.320 5158 S C -0.022 174.576 174.600 -0.002 0.000 1.071 5158 S CA -0.304 57.882 58.200 -0.024 0.000 1.113 5158 S CB 0.336 63.520 63.200 -0.028 0.000 0.972 5158 S HN 0.931 nan 8.310 nan 0.000 0.465 5159 S N 3.222 118.922 115.700 -0.001 0.000 2.501 5159 S HA 0.376 4.860 4.470 0.023 0.000 0.301 5159 S C 0.389 174.968 174.600 -0.034 0.000 1.096 5159 S CA -0.633 57.547 58.200 -0.032 0.000 1.063 5159 S CB 1.283 64.404 63.200 -0.132 0.000 1.042 5159 S HN 0.711 nan 8.310 nan 0.000 0.494 5160 D N 1.724 122.111 120.400 -0.022 0.000 2.347 5160 D HA 0.106 4.760 4.640 0.023 0.000 0.215 5160 D C 0.716 177.004 176.300 -0.020 0.000 0.976 5160 D CA 0.877 54.873 54.000 -0.006 0.000 0.884 5160 D CB 0.217 41.031 40.800 0.023 0.000 0.915 5160 D HN 0.701 nan 8.370 nan 0.000 0.526 5161 T N -3.915 110.595 114.554 -0.074 0.000 2.907 5161 T HA 0.272 4.635 4.350 0.023 0.000 0.292 5161 T C 0.543 175.188 174.700 -0.092 0.000 1.043 5161 T CA -0.869 61.201 62.100 -0.049 0.000 1.003 5161 T CB 1.230 70.060 68.868 -0.064 0.000 1.084 5161 T HN -0.151 nan 8.240 nan 0.000 0.483 5162 F N 0.601 120.436 119.950 -0.192 0.000 2.234 5162 F HA 0.150 4.691 4.527 0.022 0.000 0.296 5162 F C 1.104 176.615 175.800 -0.482 0.000 1.089 5162 F CA 0.931 58.715 58.000 -0.360 0.000 1.343 5162 F CB -0.135 38.603 39.000 -0.436 0.000 1.040 5162 F HN 0.704 nan 8.300 nan 0.000 0.498 5163 Y N -0.150 120.106 120.300 -0.074 0.000 2.296 5163 Y HA 0.156 4.719 4.550 0.021 0.000 0.271 5163 Y C -0.547 175.183 175.900 -0.283 0.000 1.102 5163 Y CA 0.441 58.453 58.100 -0.147 0.000 1.147 5163 Y CB -1.971 36.484 38.460 -0.007 0.000 1.070 5163 Y HN -0.170 nan 8.280 nan 0.000 0.495 5164 P HA -0.047 nan 4.420 nan 0.000 0.217 5164 P C 1.545 178.570 177.300 -0.459 0.000 1.151 5164 P CA 2.049 65.022 63.100 -0.211 0.000 0.828 5164 P CB -0.222 31.416 31.700 -0.103 0.000 0.788 5165 G N -0.368 108.031 108.800 -0.669 0.000 2.559 5165 G HA2 -0.203 3.770 3.960 0.023 0.000 0.216 5165 G HA3 -0.203 3.770 3.960 0.023 0.000 0.216 5165 G C 1.211 175.630 174.900 -0.802 0.000 1.126 5165 G CA 0.351 44.723 45.100 -1.214 0.000 0.778 5165 G HN 0.348 nan 8.290 nan 0.000 0.543 5166 Q N -0.621 118.736 119.800 -0.738 0.000 2.172 5166 Q HA 0.200 4.553 4.340 0.023 0.000 0.217 5166 Q C -0.008 175.652 176.000 -0.566 0.000 0.832 5166 Q CA -0.290 54.864 55.803 -1.082 0.000 1.010 5166 Q CB 0.536 28.502 28.738 -1.287 0.000 1.133 5166 Q HN 0.571 nan 8.270 nan 0.000 0.489 5167 E N 1.754 121.739 120.200 -0.358 0.000 2.228 5167 E HA -0.230 4.134 4.350 0.023 0.000 0.213 5167 E C -0.950 175.457 176.600 -0.321 0.000 1.282 5167 E CA 0.148 56.377 56.400 -0.284 0.000 0.707 5167 E CB -0.332 29.337 29.700 -0.051 0.000 1.150 5167 E HN 0.336 nan 8.360 nan 0.000 0.362 5168 R N 0.175 120.490 120.500 -0.309 0.000 2.297 5168 R HA 0.204 4.558 4.340 0.023 0.000 0.308 5168 R C 0.267 176.449 176.300 -0.196 0.000 1.029 5168 R CA -0.194 55.819 56.100 -0.145 0.000 0.929 5168 R CB 0.494 30.784 30.300 -0.016 0.000 1.046 5168 R HN 0.205 nan 8.270 nan 0.000 0.461 5169 Y N -0.462 119.873 120.300 0.057 0.000 2.442 5169 Y HA 0.042 4.607 4.550 0.023 0.000 0.250 5169 Y C 0.926 176.852 175.900 0.044 0.000 1.113 5169 Y CA -0.010 58.116 58.100 0.044 0.000 1.273 5169 Y CB 0.625 39.101 38.460 0.028 0.000 1.138 5169 Y HN 0.524 nan 8.280 nan 0.000 0.522 5170 D N 1.885 122.401 120.400 0.194 0.000 2.982 5170 D HA 0.017 4.671 4.640 0.023 0.000 0.238 5170 D C 0.192 176.551 176.300 0.098 0.000 1.168 5170 D CA 0.377 54.462 54.000 0.142 0.000 0.947 5170 D CB -0.030 40.861 40.800 0.152 0.000 1.147 5170 D HN 0.318 nan 8.370 nan 0.000 0.450 5171 T N -3.254 111.331 114.554 0.052 0.000 2.841 5171 T HA 0.114 4.478 4.350 0.023 0.000 0.276 5171 T C 1.108 175.811 174.700 0.005 0.000 1.003 5171 T CA -0.809 61.269 62.100 -0.037 0.000 0.995 5171 T CB 0.883 69.704 68.868 -0.077 0.000 1.260 5171 T HN 0.062 nan 8.240 nan 0.000 0.581 5172 Y N 1.245 121.478 120.300 -0.112 0.000 2.224 5172 Y HA -0.068 4.495 4.550 0.022 0.000 0.289 5172 Y C 2.604 178.485 175.900 -0.033 0.000 1.146 5172 Y CA 2.306 60.365 58.100 -0.069 0.000 1.182 5172 Y CB -0.457 37.953 38.460 -0.084 0.000 0.983 5172 Y HN 0.707 nan 8.280 nan 0.000 0.524 5173 S N -1.368 114.242 115.700 -0.150 0.000 2.470 5173 S HA 0.224 4.708 4.470 0.023 0.000 0.222 5173 S C 1.820 176.368 174.600 -0.088 0.000 1.024 5173 S CA 0.389 58.471 58.200 -0.197 0.000 0.931 5173 S CB -0.423 62.753 63.200 -0.039 0.000 0.791 5173 S HN 0.922 nan 8.310 nan 0.000 0.513 5174 G N 1.591 110.385 108.800 -0.010 0.000 2.179 5174 G HA2 -0.321 3.653 3.960 0.023 0.000 0.257 5174 G HA3 -0.321 3.653 3.960 0.023 0.000 0.257 5174 G C -0.020 174.991 174.900 0.185 0.000 1.010 5174 G CA 0.513 45.665 45.100 0.087 0.000 0.736 5174 G HN 0.853 nan 8.290 nan 0.000 0.513 5175 R N -0.793 119.777 120.500 0.116 0.000 2.670 5175 R HA 0.685 5.038 4.340 0.023 0.000 0.289 5175 R C -1.019 175.315 176.300 0.057 0.000 0.965 5175 R CA -0.701 55.477 56.100 0.131 0.000 0.899 5175 R CB 1.992 32.334 30.300 0.071 0.000 1.173 5175 R HN 0.162 nan 8.270 nan 0.000 0.456 5176 V N 4.713 124.674 119.914 0.079 0.000 2.483 5176 V HA 0.252 4.386 4.120 0.023 0.000 0.297 5176 V C 0.034 176.187 176.094 0.099 0.000 1.027 5176 V CA -0.922 61.380 62.300 0.003 0.000 0.855 5176 V CB 1.602 33.304 31.823 -0.200 0.000 0.995 5176 V HN 0.682 nan 8.190 nan 0.000 0.424 5177 V N 5.952 125.935 119.914 0.115 0.000 2.901 5177 V HA 0.036 4.169 4.120 0.023 0.000 0.307 5177 V C 1.902 178.060 176.094 0.106 0.000 1.084 5177 V CA 0.760 63.130 62.300 0.117 0.000 1.184 5177 V CB 0.818 32.722 31.823 0.134 0.000 0.941 5177 V HN 0.974 nan 8.190 nan 0.000 0.493 5178 R N 3.419 123.954 120.500 0.059 0.000 2.189 5178 R HA -0.261 4.093 4.340 0.023 0.000 0.252 5178 R C 2.368 178.651 176.300 -0.027 0.000 1.134 5178 R CA 2.813 58.926 56.100 0.021 0.000 0.954 5178 R CB -0.391 29.911 30.300 0.004 0.000 0.890 5178 R HN 0.827 nan 8.270 nan 0.000 0.443 5179 R N -0.982 119.464 120.500 -0.089 0.000 2.105 5179 R HA -0.167 4.187 4.340 0.023 0.000 0.239 5179 R C 1.259 177.314 176.300 -0.408 0.000 1.135 5179 R CA 1.919 57.843 56.100 -0.292 0.000 0.967 5179 R CB -0.101 29.933 30.300 -0.443 0.000 0.861 5179 R HN 0.274 nan 8.270 nan 0.000 0.442 5180 F N 0.131 120.098 119.950 0.029 0.000 2.678 5180 F HA 0.271 4.818 4.527 0.034 0.000 0.305 5180 F C 0.542 176.344 175.800 0.003 0.000 1.090 5180 F CA -0.211 57.806 58.000 0.027 0.000 1.272 5180 F CB 0.251 39.271 39.000 0.033 0.000 1.060 5180 F HN -0.238 nan 8.300 nan 0.000 0.576 5181 K N 0.823 121.306 120.400 0.140 0.000 2.382 5181 K HA 0.304 4.638 4.320 0.023 0.000 0.286 5181 K C 1.144 177.790 176.600 0.077 0.000 1.062 5181 K CA 0.910 57.278 56.287 0.135 0.000 1.000 5181 K CB -0.193 32.379 32.500 0.119 0.000 0.954 5181 K HN 0.414 nan 8.250 nan 0.000 0.470 5182 G N 2.526 111.387 108.800 0.102 0.000 2.143 5182 G HA2 -0.328 3.645 3.960 0.023 0.000 0.249 5182 G HA3 -0.328 3.645 3.960 0.023 0.000 0.249 5182 G C 0.716 175.580 174.900 -0.060 0.000 0.981 5182 G CA 0.720 45.838 45.100 0.030 0.000 0.665 5182 G HN 0.735 nan 8.290 nan 0.000 0.528 5183 S N -0.757 114.912 115.700 -0.051 0.000 2.406 5183 S HA 0.089 4.572 4.470 0.023 0.000 0.228 5183 S C 2.253 176.646 174.600 -0.345 0.000 1.020 5183 S CA 1.496 59.534 58.200 -0.270 0.000 0.965 5183 S CB -0.242 62.946 63.200 -0.019 0.000 0.798 5183 S HN 0.639 nan 8.310 nan 0.000 0.488 5184 M N 1.716 121.345 119.600 0.049 0.000 2.080 5184 M HA -0.139 4.355 4.480 0.023 0.000 0.260 5184 M C 2.385 178.716 176.300 0.052 0.000 1.068 5184 M CA 2.191 57.608 55.300 0.196 0.000 1.109 5184 M CB -0.304 32.464 32.600 0.280 0.000 1.342 5184 M HN 0.527 nan 8.290 nan 0.000 0.405 5185 E N 0.066 120.267 120.200 0.001 0.000 2.118 5185 E HA -0.257 4.107 4.350 0.023 0.000 0.195 5185 E C 1.629 178.186 176.600 -0.073 0.000 0.992 5185 E CA 1.847 58.235 56.400 -0.018 0.000 0.804 5185 E CB -0.043 29.648 29.700 -0.015 0.000 0.741 5185 E HN 0.654 nan 8.360 nan 0.000 0.458 5186 E N -0.381 119.696 120.200 -0.205 0.000 2.047 5186 E HA -0.180 4.184 4.350 0.023 0.000 0.191 5186 E C 1.827 178.330 176.600 -0.161 0.000 0.987 5186 E CA 1.466 57.695 56.400 -0.286 0.000 0.799 5186 E CB -0.231 29.146 29.700 -0.538 0.000 0.752 5186 E HN 0.489 nan 8.360 nan 0.000 0.449 5187 W N 1.316 122.621 121.300 0.009 0.000 2.388 5187 W HA -0.141 4.524 4.660 0.009 0.000 0.294 5187 W C 2.451 178.938 176.519 -0.054 0.000 1.212 5187 W CA 0.134 57.457 57.345 -0.037 0.000 1.271 5187 W CB -0.140 29.261 29.460 -0.098 0.000 1.126 5187 W HN 0.090 nan 8.180 nan 0.000 0.535 5188 Q N 0.545 120.434 119.800 0.149 0.000 2.061 5188 Q HA -0.212 4.141 4.340 0.023 0.000 0.204 5188 Q C 2.508 178.546 176.000 0.063 0.000 0.984 5188 Q CA 1.942 57.789 55.803 0.074 0.000 0.846 5188 Q CB -0.623 28.144 28.738 0.048 0.000 0.902 5188 Q HN 0.338 nan 8.270 nan 0.000 0.421 5189 A N 0.412 123.261 122.820 0.048 0.000 1.969 5189 A HA -0.118 4.215 4.320 0.023 0.000 0.218 5189 A C 1.875 179.490 177.584 0.052 0.000 1.169 5189 A CA 1.130 53.187 52.037 0.035 0.000 0.635 5189 A CB -0.349 18.657 19.000 0.009 0.000 0.810 5189 A HN 0.308 nan 8.150 nan 0.000 0.445 5190 M N -1.147 118.506 119.600 0.089 0.000 2.659 5190 M HA 0.139 4.632 4.480 0.023 0.000 0.243 5190 M C 1.307 177.659 176.300 0.086 0.000 1.111 5190 M CA 0.825 56.188 55.300 0.106 0.000 1.070 5190 M CB 0.150 32.862 32.600 0.186 0.000 1.525 5190 M HN 0.624 nan 8.290 nan 0.000 0.517 5191 G N 0.471 109.315 108.800 0.073 0.000 2.141 5191 G HA2 -0.199 3.775 3.960 0.023 0.000 0.242 5191 G HA3 -0.199 3.775 3.960 0.023 0.000 0.242 5191 G C 0.041 174.962 174.900 0.036 0.000 0.982 5191 G CA -0.207 44.925 45.100 0.054 0.000 0.662 5191 G HN 0.303 nan 8.290 nan 0.000 0.527 5192 V N 1.677 121.611 119.914 0.033 0.000 2.585 5192 V HA 0.220 4.353 4.120 0.023 0.000 0.296 5192 V C 1.859 177.905 176.094 -0.079 0.000 1.035 5192 V CA 1.033 63.310 62.300 -0.038 0.000 1.084 5192 V CB 1.224 33.003 31.823 -0.072 0.000 0.953 5192 V HN 0.394 nan 8.190 nan 0.000 0.483 5193 M N 3.076 122.614 119.600 -0.104 0.000 2.216 5193 M HA 0.083 4.577 4.480 0.023 0.000 0.264 5193 M C 0.687 176.884 176.300 -0.171 0.000 1.080 5193 M CA 1.204 56.428 55.300 -0.126 0.000 1.153 5193 M CB 0.005 32.549 32.600 -0.094 0.000 1.356 5193 M HN 0.957 nan 8.290 nan 0.000 0.432 5194 N N -1.780 116.800 118.700 -0.199 0.000 2.927 5194 N HA 0.180 4.934 4.740 0.023 0.000 0.248 5194 N C -1.976 173.378 175.510 -0.259 0.000 1.443 5194 N CA -0.657 52.278 53.050 -0.191 0.000 0.870 5194 N CB 1.170 39.598 38.487 -0.098 0.000 1.444 5194 N HN -0.093 nan 8.380 nan 0.000 0.519 5195 Y N -0.200 120.041 120.300 -0.098 0.000 2.387 5195 Y HA 0.467 5.029 4.550 0.019 0.000 0.336 5195 Y C 0.428 176.265 175.900 -0.106 0.000 1.067 5195 Y CA -0.116 57.910 58.100 -0.123 0.000 1.114 5195 Y CB 1.503 39.871 38.460 -0.153 0.000 1.208 5195 Y HN 0.790 nan 8.280 nan 0.000 0.458 5196 E N -0.084 120.169 120.200 0.089 0.000 2.368 5196 E HA 0.537 4.901 4.350 0.023 0.000 0.257 5196 E C -1.048 175.566 176.600 0.023 0.000 1.022 5196 E CA -0.750 55.674 56.400 0.041 0.000 0.886 5196 E CB 1.186 30.901 29.700 0.025 0.000 1.740 5196 E HN 0.448 nan 8.360 nan 0.000 0.456 5197 M N -0.604 119.008 119.600 0.020 0.000 2.327 5197 M HA 0.345 4.839 4.480 0.023 0.000 0.365 5197 M C -0.183 176.122 176.300 0.008 0.000 0.992 5197 M CA 0.230 55.537 55.300 0.013 0.000 0.985 5197 M CB 0.753 33.370 32.600 0.028 0.000 1.673 5197 M HN 0.523 nan 8.290 nan 0.000 0.586 5198 E N -0.845 119.358 120.200 0.005 0.000 2.535 5198 E HA 0.066 4.430 4.350 0.023 0.000 0.216 5198 E C 1.802 178.395 176.600 -0.012 0.000 0.845 5198 E CA 0.622 57.022 56.400 -0.001 0.000 1.306 5198 E CB 0.426 30.129 29.700 0.005 0.000 1.291 5198 E HN 0.303 nan 8.360 nan 0.000 0.635 5199 S N 1.028 116.721 115.700 -0.011 0.000 2.368 5199 S HA -0.119 4.364 4.470 0.023 0.000 0.225 5199 S C 2.259 176.847 174.600 -0.021 0.000 1.030 5199 S CA 1.027 59.216 58.200 -0.018 0.000 0.999 5199 S CB -0.376 62.814 63.200 -0.016 0.000 0.844 5199 S HN 0.226 nan 8.310 nan 0.000 0.459 5200 A N 1.956 124.768 122.820 -0.014 0.000 1.892 5200 A HA -0.094 4.240 4.320 0.023 0.000 0.218 5200 A C 2.469 180.052 177.584 -0.001 0.000 1.188 5200 A CA 2.394 54.431 52.037 -0.001 0.000 0.631 5200 A CB -1.873 17.132 19.000 0.008 0.000 0.822 5200 A HN 0.596 nan 8.150 nan 0.000 0.447 5201 T N 0.023 114.570 114.554 -0.011 0.000 2.622 5201 T HA -0.176 4.188 4.350 0.023 0.000 0.266 5201 T C 1.893 176.519 174.700 -0.124 0.000 1.047 5201 T CA 1.631 63.711 62.100 -0.034 0.000 1.159 5201 T CB -0.518 68.337 68.868 -0.022 0.000 0.863 5201 T HN 0.390 nan 8.240 nan 0.000 0.422 5202 L N 0.714 121.867 121.223 -0.117 0.000 2.012 5202 L HA -0.055 4.299 4.340 0.023 0.000 0.210 5202 L C 2.247 179.024 176.870 -0.155 0.000 1.073 5202 L CA 1.682 56.419 54.840 -0.170 0.000 0.748 5202 L CB -0.526 41.465 42.059 -0.114 0.000 0.891 5202 L HN 0.248 nan 8.230 nan 0.000 0.431 5203 L N -1.279 119.900 121.223 -0.074 0.000 2.027 5203 L HA -0.174 4.180 4.340 0.023 0.000 0.206 5203 L C 2.417 179.289 176.870 0.003 0.000 1.074 5203 L CA 1.711 56.536 54.840 -0.025 0.000 0.745 5203 L CB -1.178 40.884 42.059 0.005 0.000 0.898 5203 L HN 0.299 nan 8.230 nan 0.000 0.433 5204 T N 0.703 115.265 114.554 0.014 0.000 2.674 5204 T HA -0.253 4.111 4.350 0.023 0.000 0.265 5204 T C 1.834 176.486 174.700 -0.080 0.000 1.039 5204 T CA 2.030 64.177 62.100 0.079 0.000 1.150 5204 T CB -0.335 68.599 68.868 0.109 0.000 0.864 5204 T HN 0.451 nan 8.240 nan 0.000 0.427 5205 M N 0.300 119.712 119.600 -0.313 0.000 2.296 5205 M HA -0.004 4.490 4.480 0.023 0.000 0.265 5205 M C 2.112 178.167 176.300 -0.408 0.000 1.064 5205 M CA 1.452 56.339 55.300 -0.688 0.000 1.109 5205 M CB -0.982 30.786 32.600 -1.387 0.000 1.396 5205 M HN 0.193 nan 8.290 nan 0.000 0.430 5206 C N 1.142 120.293 119.300 -0.248 0.000 2.505 5206 C HA 0.241 4.715 4.460 0.023 0.000 0.279 5206 C C 3.250 178.236 174.990 -0.007 0.000 1.316 5206 C CA 0.826 59.770 59.018 -0.124 0.000 1.720 5206 C CB -0.987 26.703 27.740 -0.084 0.000 2.050 5206 C HN 0.760 nan 8.230 nan 0.000 0.493 5207 A N 1.139 123.993 122.820 0.057 0.000 2.019 5207 A HA -0.119 4.215 4.320 0.023 0.000 0.219 5207 A C 2.122 179.832 177.584 0.210 0.000 1.164 5207 A CA 2.090 54.233 52.037 0.177 0.000 0.644 5207 A CB -0.571 18.600 19.000 0.285 0.000 0.805 5207 A HN 0.699 nan 8.150 nan 0.000 0.449 5208 S N -1.923 113.801 115.700 0.040 0.000 2.556 5208 S HA 0.186 4.670 4.470 0.023 0.000 0.216 5208 S C 0.938 175.504 174.600 -0.055 0.000 0.970 5208 S CA 0.232 58.349 58.200 -0.137 0.000 0.912 5208 S CB 0.129 63.017 63.200 -0.521 0.000 0.790 5208 S HN 0.630 nan 8.310 nan 0.000 0.504 5209 Q N 0.084 119.876 119.800 -0.014 0.000 2.093 5209 Q HA 0.344 4.697 4.340 0.023 0.000 0.217 5209 Q C 0.782 176.803 176.000 0.035 0.000 0.785 5209 Q CA 0.138 55.945 55.803 0.007 0.000 1.038 5209 Q CB 1.130 29.861 28.738 -0.012 0.000 1.190 5209 Q HN 0.643 nan 8.270 nan 0.000 0.468 5210 G N 1.295 110.126 108.800 0.052 0.000 2.148 5210 G HA2 -0.272 3.702 3.960 0.023 0.000 0.254 5210 G HA3 -0.272 3.702 3.960 0.023 0.000 0.254 5210 G C -0.034 174.913 174.900 0.077 0.000 0.981 5210 G CA 0.078 45.216 45.100 0.064 0.000 0.670 5210 G HN 0.246 nan 8.290 nan 0.000 0.528 5211 L N 0.389 121.664 121.223 0.086 0.000 2.307 5211 L HA 0.585 4.939 4.340 0.023 0.000 0.282 5211 L C 1.097 178.051 176.870 0.139 0.000 1.051 5211 L CA -0.987 53.937 54.840 0.141 0.000 0.804 5211 L CB 1.079 43.258 42.059 0.201 0.000 1.197 5211 L HN 0.051 nan 8.230 nan 0.000 0.431 5212 R N 2.155 122.745 120.500 0.151 0.000 2.357 5212 R HA 0.730 5.083 4.340 0.023 0.000 0.296 5212 R C -0.570 175.833 176.300 0.172 0.000 1.052 5212 R CA -0.403 55.773 56.100 0.125 0.000 0.988 5212 R CB 1.337 31.686 30.300 0.082 0.000 1.025 5212 R HN 0.738 nan 8.270 nan 0.000 0.469 5213 A N 1.369 124.264 122.820 0.125 0.000 2.515 5213 A HA 0.790 5.123 4.320 0.023 0.000 0.298 5213 A C -0.777 176.850 177.584 0.072 0.000 1.059 5213 A CA -0.622 51.489 52.037 0.124 0.000 0.698 5213 A CB 2.247 21.296 19.000 0.083 0.000 1.289 5213 A HN 0.758 nan 8.150 nan 0.000 0.404 5214 G N -0.313 108.526 108.800 0.065 0.000 2.619 5214 G HA2 0.678 4.652 3.960 0.023 0.000 0.296 5214 G HA3 0.678 4.652 3.960 0.023 0.000 0.296 5214 G C -1.270 173.649 174.900 0.031 0.000 1.334 5214 G CA -0.554 44.566 45.100 0.033 0.000 0.934 5214 G HN 1.126 nan 8.290 nan 0.000 0.476 5215 M N 1.853 121.462 119.600 0.016 0.000 2.213 5215 M HA 0.697 5.190 4.480 0.023 0.000 0.286 5215 M C -1.770 174.535 176.300 0.008 0.000 1.008 5215 M CA -0.743 54.565 55.300 0.013 0.000 0.937 5215 M CB 1.891 34.495 32.600 0.007 0.000 1.600 5215 M HN 0.664 nan 8.290 nan 0.000 0.450 5216 V N 4.126 124.046 119.914 0.011 0.000 2.876 5216 V HA 1.060 5.194 4.120 0.023 0.000 0.312 5216 V C -1.604 174.498 176.094 0.014 0.000 1.085 5216 V CA 0.135 62.441 62.300 0.010 0.000 0.945 5216 V CB 2.062 33.890 31.823 0.008 0.000 1.017 5216 V HN 1.187 nan 8.190 nan 0.000 0.428 5217 A N 3.346 126.175 122.820 0.016 0.000 2.604 5217 A HA 0.880 5.213 4.320 0.023 0.000 0.295 5217 A C -0.374 177.223 177.584 0.021 0.000 1.067 5217 A CA -0.103 51.945 52.037 0.017 0.000 0.683 5217 A CB 1.691 20.699 19.000 0.013 0.000 1.281 5217 A HN 1.612 nan 8.150 nan 0.000 0.407 5218 G N -0.066 108.747 108.800 0.023 0.000 2.367 5218 G HA2 0.543 4.517 3.960 0.023 0.000 0.314 5218 G HA3 0.543 4.517 3.960 0.023 0.000 0.314 5218 G C -0.535 174.377 174.900 0.019 0.000 1.130 5218 G CA -0.411 44.704 45.100 0.025 0.000 0.864 5218 G HN 1.001 nan 8.290 nan 0.000 0.486 5219 V N 3.049 122.972 119.914 0.016 0.000 2.455 5219 V HA 0.144 4.277 4.120 0.023 0.000 0.273 5219 V C 1.255 177.356 176.094 0.011 0.000 1.045 5219 V CA 0.026 62.330 62.300 0.007 0.000 0.976 5219 V CB 0.846 32.665 31.823 -0.005 0.000 0.993 5219 V HN 0.764 nan 8.190 nan 0.000 0.475 5220 I N 3.106 123.685 120.570 0.014 0.000 4.139 5220 I HA 0.559 4.743 4.170 0.023 0.000 0.335 5220 I C 0.167 176.296 176.117 0.020 0.000 1.327 5220 I CA 0.219 61.531 61.300 0.020 0.000 1.112 5220 I CB 1.093 39.110 38.000 0.029 0.000 1.058 5220 I HN 0.418 nan 8.210 nan 0.000 0.396 5221 V N 1.175 121.096 119.914 0.013 0.000 3.098 5221 V HA 0.423 4.556 4.120 0.023 0.000 0.294 5221 V C -1.862 174.230 176.094 -0.004 0.000 1.351 5221 V CA -0.579 61.727 62.300 0.010 0.000 0.999 5221 V CB 2.408 34.243 31.823 0.020 0.000 1.104 5221 V HN 0.340 nan 8.190 nan 0.000 0.438 5222 N N 4.476 123.173 118.700 -0.005 0.000 2.518 5222 N HA 0.375 5.129 4.740 0.023 0.000 0.254 5222 N C 0.648 176.158 175.510 0.001 0.000 0.979 5222 N CA -0.594 52.447 53.050 -0.015 0.000 0.930 5222 N CB 1.584 40.056 38.487 -0.026 0.000 1.152 5222 N HN 0.604 nan 8.380 nan 0.000 0.505 5223 R N 0.744 121.250 120.500 0.010 0.000 2.293 5223 R HA -0.056 4.298 4.340 0.023 0.000 0.219 5223 R C 1.433 177.754 176.300 0.035 0.000 1.091 5223 R CA 0.955 57.074 56.100 0.031 0.000 1.004 5223 R CB -0.635 29.706 30.300 0.069 0.000 0.865 5223 R HN 0.644 nan 8.270 nan 0.000 0.469 5224 T N -2.164 112.401 114.554 0.020 0.000 3.118 5224 T HA 0.007 4.371 4.350 0.023 0.000 0.260 5224 T C 1.441 176.154 174.700 0.021 0.000 1.139 5224 T CA 0.533 62.646 62.100 0.021 0.000 1.085 5224 T CB 0.262 69.136 68.868 0.010 0.000 0.934 5224 T HN 0.052 nan 8.240 nan 0.000 0.518 5225 Q N 0.319 120.130 119.800 0.018 0.000 2.548 5225 Q HA 0.369 4.722 4.340 0.023 0.000 0.230 5225 Q C 0.346 176.361 176.000 0.025 0.000 0.899 5225 Q CA 0.624 56.439 55.803 0.019 0.000 0.936 5225 Q CB 0.560 29.306 28.738 0.013 0.000 1.114 5225 Q HN 0.602 nan 8.270 nan 0.000 0.606 5226 Q N -0.388 119.428 119.800 0.026 0.000 2.379 5226 Q HA 0.300 4.653 4.340 0.023 0.000 0.278 5226 Q C 0.057 176.075 176.000 0.031 0.000 1.068 5226 Q CA -0.226 55.596 55.803 0.032 0.000 0.816 5226 Q CB 2.461 31.217 28.738 0.031 0.000 1.387 5226 Q HN 0.019 nan 8.270 nan 0.000 0.413 5227 E N 0.788 121.012 120.200 0.040 0.000 2.076 5227 E HA 0.037 4.401 4.350 0.023 0.000 0.190 5227 E C -0.045 176.571 176.600 0.027 0.000 0.979 5227 E CA 0.808 57.223 56.400 0.025 0.000 0.807 5227 E CB 0.448 30.180 29.700 0.054 0.000 0.761 5227 E HN 0.435 nan 8.360 nan 0.000 0.454 5228 I N 1.892 122.501 120.570 0.065 0.000 2.404 5228 I HA 0.215 4.399 4.170 0.023 0.000 0.293 5228 I C -2.137 174.019 176.117 0.065 0.000 0.992 5228 I CA -2.477 58.877 61.300 0.090 0.000 1.149 5228 I CB 1.613 39.682 38.000 0.115 0.000 1.315 5228 I HN -0.131 nan 8.210 nan 0.000 0.446 5240 H N 1.433 120.494 119.070 -0.014 0.000 2.363 5240 H HA 0.203 4.772 4.556 0.023 0.000 0.301 5240 H C 2.325 177.644 175.328 -0.015 0.000 1.074 5240 H CA 1.395 57.434 56.048 -0.015 0.000 1.354 5240 H CB -0.251 29.503 29.762 -0.013 0.000 1.397 5240 H HN 0.503 nan 8.280 nan 0.000 0.516 5241 A N 0.808 123.694 122.820 0.108 0.000 1.933 5241 A HA -0.110 4.224 4.320 0.023 0.000 0.218 5241 A C 2.747 180.342 177.584 0.019 0.000 1.175 5241 A CA 1.353 53.421 52.037 0.052 0.000 0.628 5241 A CB -0.774 18.250 19.000 0.040 0.000 0.814 5241 A HN 0.185 nan 8.150 nan 0.000 0.444 5242 V N 0.215 120.132 119.914 0.004 0.000 2.343 5242 V HA -0.223 3.911 4.120 0.023 0.000 0.247 5242 V C 2.577 178.655 176.094 -0.027 0.000 1.051 5242 V CA 2.378 64.667 62.300 -0.019 0.000 1.036 5242 V CB -0.580 31.222 31.823 -0.035 0.000 0.654 5242 V HN 0.598 nan 8.190 nan 0.000 0.451 5243 K N 0.624 121.003 120.400 -0.036 0.000 2.097 5243 K HA -0.038 4.296 4.320 0.023 0.000 0.205 5243 K C 1.778 178.366 176.600 -0.020 0.000 1.050 5243 K CA 1.451 57.713 56.287 -0.042 0.000 0.938 5243 K CB -0.568 31.887 32.500 -0.076 0.000 0.718 5243 K HN 0.449 nan 8.250 nan 0.000 0.442 5244 I N -0.337 120.233 120.570 -0.000 0.000 2.179 5244 I HA -0.255 3.928 4.170 0.023 0.000 0.242 5244 I C 2.201 178.315 176.117 -0.005 0.000 1.088 5244 I CA 1.092 62.395 61.300 0.004 0.000 1.357 5244 I CB -0.335 37.677 38.000 0.019 0.000 1.051 5244 I HN -0.006 nan 8.210 nan 0.000 0.409 5245 V N 0.052 119.963 119.914 -0.005 0.000 2.427 5245 V HA -0.197 3.937 4.120 0.023 0.000 0.248 5245 V C 2.325 178.412 176.094 -0.011 0.000 1.051 5245 V CA 1.815 64.112 62.300 -0.006 0.000 1.048 5245 V CB 0.251 32.075 31.823 0.000 0.000 0.666 5245 V HN 0.349 nan 8.190 nan 0.000 0.456 5246 V N -0.091 119.814 119.914 -0.016 0.000 2.453 5246 V HA -0.155 3.979 4.120 0.023 0.000 0.247 5246 V C 2.478 178.561 176.094 -0.018 0.000 1.048 5246 V CA 2.554 64.842 62.300 -0.019 0.000 1.049 5246 V CB -0.146 31.663 31.823 -0.024 0.000 0.672 5246 V HN 0.756 nan 8.190 nan 0.000 0.457 5247 E N 0.825 121.014 120.200 -0.018 0.000 2.106 5247 E HA -0.084 4.280 4.350 0.023 0.000 0.192 5247 E C 2.065 178.653 176.600 -0.019 0.000 0.984 5247 E CA 1.768 58.157 56.400 -0.018 0.000 0.806 5247 E CB -0.561 29.129 29.700 -0.016 0.000 0.750 5247 E HN 0.640 nan 8.360 nan 0.000 0.458 5248 A N 0.724 123.532 122.820 -0.020 0.000 1.933 5248 A HA -0.012 4.322 4.320 0.023 0.000 0.218 5248 A C 2.420 179.989 177.584 -0.025 0.000 1.175 5248 A CA 1.890 53.912 52.037 -0.025 0.000 0.628 5248 A CB -0.925 18.060 19.000 -0.025 0.000 0.814 5248 A HN 0.368 nan 8.150 nan 0.000 0.444 5249 A N -0.491 122.316 122.820 -0.021 0.000 2.019 5249 A HA -0.150 4.183 4.320 0.023 0.000 0.219 5249 A C 2.216 179.787 177.584 -0.022 0.000 1.164 5249 A CA 1.558 53.582 52.037 -0.022 0.000 0.644 5249 A CB -0.480 18.508 19.000 -0.021 0.000 0.805 5249 A HN 0.538 nan 8.150 nan 0.000 0.449 5250 R N -0.324 120.165 120.500 -0.019 0.000 2.092 5250 R HA -0.078 4.276 4.340 0.023 0.000 0.231 5250 R C 2.001 178.290 176.300 -0.017 0.000 1.119 5250 R CA 1.435 57.524 56.100 -0.017 0.000 0.970 5250 R CB -0.132 30.158 30.300 -0.015 0.000 0.864 5250 R HN 0.528 nan 8.270 nan 0.000 0.440 5251 R N -0.320 120.167 120.500 -0.020 0.000 2.275 5251 R HA 0.072 4.426 4.340 0.023 0.000 0.199 5251 R C 1.439 177.726 176.300 -0.021 0.000 0.989 5251 R CA 0.455 56.543 56.100 -0.021 0.000 1.016 5251 R CB 0.243 30.527 30.300 -0.027 0.000 0.918 5251 R HN 0.226 nan 8.270 nan 0.000 0.473 5252 L N 0.270 121.480 121.223 -0.022 0.000 2.693 5252 L HA 0.205 4.559 4.340 0.023 0.000 0.235 5252 L C 0.042 176.899 176.870 -0.021 0.000 1.127 5252 L CA -0.324 54.502 54.840 -0.022 0.000 0.914 5252 L CB 0.260 42.304 42.059 -0.026 0.000 1.193 5252 L HN 0.061 nan 8.230 nan 0.000 0.502 5253 L N 0.000 121.211 121.223 -0.020 0.000 2.949 5253 L HA 0.000 4.354 4.340 0.023 0.000 0.249 5253 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 5253 L CB 0.000 42.047 42.059 -0.019 0.000 0.961 5253 L HN 0.000 nan 8.230 nan 0.000 0.502