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 1rxs_1_D DATA FIRST_RESID 1004 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPXXXX 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 1004 S HA 0.000 nan 4.470 nan 0.000 0.327 1004 S C 0.000 174.594 174.600 -0.010 0.000 1.055 1004 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 1004 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 1005 D N 1.518 121.917 120.400 -0.001 0.000 2.346 1005 D HA 0.156 4.797 4.640 0.000 0.000 0.206 1005 D C 0.939 177.252 176.300 0.023 0.000 1.001 1005 D CA 1.285 55.291 54.000 0.011 0.000 0.871 1005 D CB 0.546 41.353 40.800 0.013 0.000 0.943 1005 D HN 0.578 nan 8.370 nan 0.000 0.518 1006 V N -2.181 117.743 119.914 0.016 0.000 2.864 1006 V HA 0.383 4.503 4.120 0.000 0.000 0.314 1006 V C 0.773 176.884 176.094 0.027 0.000 1.073 1006 V CA -1.020 61.304 62.300 0.039 0.000 0.956 1006 V CB 1.792 33.633 31.823 0.031 0.000 1.023 1006 V HN -0.155 nan 8.190 nan 0.000 0.435 1007 F N 1.398 121.281 119.950 -0.112 0.000 2.206 1007 F HA 0.076 4.603 4.527 0.000 0.000 0.298 1007 F C 1.854 177.438 175.800 -0.360 0.000 1.090 1007 F CA 2.325 60.175 58.000 -0.250 0.000 1.323 1007 F CB -0.065 38.742 39.000 -0.321 0.000 1.028 1007 F HN 0.832 nan 8.300 nan 0.000 0.492 1008 H N -1.343 117.621 119.070 -0.178 0.000 2.460 1008 H HA 0.229 4.785 4.556 0.000 0.000 0.297 1008 H C 2.083 177.301 175.328 -0.182 0.000 1.023 1008 H CA 0.887 56.788 56.048 -0.245 0.000 1.321 1008 H CB -0.117 29.543 29.762 -0.171 0.000 1.455 1008 H HN 0.106 nan 8.280 nan 0.000 0.539 1009 L N 0.053 121.240 121.223 -0.060 0.000 2.376 1009 L HA 0.079 4.419 4.340 0.000 0.000 0.219 1009 L C 0.940 177.875 176.870 0.108 0.000 1.133 1009 L CA 0.667 55.516 54.840 0.015 0.000 0.816 1009 L CB -0.461 41.579 42.059 -0.032 0.000 0.933 1009 L HN 0.533 nan 8.230 nan 0.000 0.449 1010 G N 1.507 110.266 108.800 -0.068 0.000 2.350 1010 G HA2 -0.271 3.689 3.960 0.000 0.000 0.298 1010 G HA3 -0.271 3.689 3.960 0.000 0.000 0.298 1010 G C -0.249 174.679 174.900 0.047 0.000 1.037 1010 G CA 0.192 45.236 45.100 -0.093 0.000 1.074 1010 G HN 0.273 nan 8.290 nan 0.000 0.511 1011 L N -0.560 120.674 121.223 0.019 0.000 2.309 1011 L HA 0.897 5.237 4.340 0.000 0.000 0.261 1011 L C 0.626 177.502 176.870 0.010 0.000 1.021 1011 L CA -0.646 54.209 54.840 0.025 0.000 0.823 1011 L CB 2.501 44.579 42.059 0.033 0.000 1.366 1011 L HN 0.390 nan 8.230 nan 0.000 0.423 1012 T N -3.381 111.178 114.554 0.008 0.000 2.924 1012 T HA 0.318 4.668 4.350 0.000 0.000 0.291 1012 T C 0.503 175.206 174.700 0.006 0.000 1.045 1012 T CA -0.798 61.305 62.100 0.005 0.000 1.015 1012 T CB 2.163 71.031 68.868 0.001 0.000 1.103 1012 T HN 0.611 nan 8.240 nan 0.000 0.496 1013 K N 0.940 121.343 120.400 0.006 0.000 2.113 1013 K HA -0.172 4.148 4.320 0.000 0.000 0.208 1013 K C 2.126 178.727 176.600 0.001 0.000 1.047 1013 K CA 1.604 57.894 56.287 0.005 0.000 0.928 1013 K CB -0.232 32.272 32.500 0.006 0.000 0.716 1013 K HN 0.616 nan 8.250 nan 0.000 0.446 1014 N N 0.769 119.469 118.700 -0.000 0.000 2.120 1014 N HA -0.167 4.573 4.740 0.000 0.000 0.188 1014 N C 0.996 176.502 175.510 -0.005 0.000 1.024 1014 N CA 1.495 54.543 53.050 -0.003 0.000 0.852 1014 N CB -0.167 38.318 38.487 -0.004 0.000 1.003 1014 N HN 0.285 nan 8.380 nan 0.000 0.424 1015 D N 0.671 121.068 120.400 -0.005 0.000 2.221 1015 D HA -0.134 4.506 4.640 0.000 0.000 0.204 1015 D C 1.765 178.061 176.300 -0.006 0.000 0.982 1015 D CA 0.589 54.583 54.000 -0.009 0.000 0.857 1015 D CB -0.003 40.793 40.800 -0.007 0.000 0.934 1015 D HN 0.223 nan 8.370 nan 0.000 0.475 1016 L N 0.466 121.688 121.223 -0.002 0.000 2.418 1016 L HA 0.009 4.349 4.340 0.000 0.000 0.218 1016 L C 0.756 177.623 176.870 -0.005 0.000 1.125 1016 L CA 0.580 55.418 54.840 -0.002 0.000 0.835 1016 L CB -0.244 41.813 42.059 -0.004 0.000 0.953 1016 L HN 0.016 nan 8.230 nan 0.000 0.454 1017 Q N -0.407 119.389 119.800 -0.006 0.000 2.457 1017 Q HA -0.288 4.052 4.340 0.000 0.000 0.283 1017 Q C 1.104 177.100 176.000 -0.008 0.000 1.234 1017 Q CA 0.505 56.304 55.803 -0.006 0.000 0.877 1017 Q CB -2.539 26.196 28.738 -0.005 0.000 1.250 1017 Q HN 0.608 nan 8.270 nan 0.000 0.481 1018 G N -1.536 107.258 108.800 -0.009 0.000 2.143 1018 G HA2 -0.245 3.715 3.960 0.000 0.000 0.249 1018 G HA3 -0.245 3.715 3.960 0.000 0.000 0.249 1018 G C 0.342 175.230 174.900 -0.020 0.000 0.981 1018 G CA 0.323 45.416 45.100 -0.012 0.000 0.665 1018 G HN 1.233 nan 8.290 nan 0.000 0.528 1019 A N 0.047 122.853 122.820 -0.022 0.000 2.531 1019 A HA 0.605 4.925 4.320 0.000 0.000 0.236 1019 A C 1.464 179.015 177.584 -0.055 0.000 1.062 1019 A CA 1.827 53.843 52.037 -0.035 0.000 0.760 1019 A CB 0.248 19.229 19.000 -0.031 0.000 0.995 1019 A HN 1.707 nan 8.150 nan 0.000 0.501 1020 T N -0.241 114.268 114.554 -0.075 0.000 3.087 1020 T HA 0.396 4.746 4.350 0.000 0.000 0.283 1020 T C -0.005 174.591 174.700 -0.172 0.000 0.956 1020 T CA 0.037 62.074 62.100 -0.106 0.000 0.894 1020 T CB -0.532 68.293 68.868 -0.071 0.000 1.160 1020 T HN 0.565 nan 8.240 nan 0.000 0.532 1021 L N 1.755 122.883 121.223 -0.159 0.000 2.365 1021 L HA 0.887 5.227 4.340 0.000 0.000 0.273 1021 L C -1.370 175.386 176.870 -0.190 0.000 1.000 1021 L CA -0.954 53.770 54.840 -0.193 0.000 0.819 1021 L CB 1.833 43.824 42.059 -0.112 0.000 1.284 1021 L HN 0.233 nan 8.230 nan 0.000 0.418 1022 A N 5.818 128.483 122.820 -0.259 0.000 2.356 1022 A HA 0.676 4.996 4.320 0.000 0.000 0.310 1022 A C -0.949 176.616 177.584 -0.031 0.000 1.075 1022 A CA -0.533 51.423 52.037 -0.135 0.000 0.746 1022 A CB 1.040 19.949 19.000 -0.151 0.000 1.221 1022 A HN 0.677 nan 8.150 nan 0.000 0.443 1023 I N 2.744 123.323 120.570 0.014 0.000 2.325 1023 I HA 0.325 4.495 4.170 0.000 0.000 0.291 1023 I C -0.110 176.054 176.117 0.078 0.000 1.019 1023 I CA -0.507 60.818 61.300 0.042 0.000 1.302 1023 I CB 1.612 39.625 38.000 0.021 0.000 1.401 1023 I HN 0.460 nan 8.210 nan 0.000 0.485 1024 V N 5.931 125.906 119.914 0.103 0.000 2.250 1024 V HA 0.496 4.616 4.120 0.000 0.000 0.268 1024 V C -2.491 173.650 176.094 0.079 0.000 1.043 1024 V CA -1.894 60.477 62.300 0.118 0.000 0.814 1024 V CB 0.285 32.212 31.823 0.174 0.000 1.072 1024 V HN 0.462 nan 8.190 nan 0.000 0.451 1025 P HA 0.340 nan 4.420 nan 0.000 0.276 1025 P C 0.916 178.239 177.300 0.040 0.000 1.261 1025 P CA 0.179 63.301 63.100 0.036 0.000 0.800 1025 P CB 1.839 33.549 31.700 0.016 0.000 1.066 1026 G N -0.595 108.217 108.800 0.021 0.000 2.459 1026 G HA2 -0.047 3.913 3.960 0.000 0.000 0.213 1026 G HA3 -0.047 3.913 3.960 0.000 0.000 0.213 1026 G C 0.186 175.083 174.900 -0.004 0.000 1.155 1026 G CA 0.419 45.527 45.100 0.013 0.000 0.811 1026 G HN 0.524 nan 8.290 nan 0.000 0.534 1027 D N 0.261 120.654 120.400 -0.011 0.000 2.274 1027 D HA 0.292 4.932 4.640 0.000 0.000 0.239 1027 D C -1.219 175.070 176.300 -0.017 0.000 1.104 1027 D CA -2.578 51.407 54.000 -0.026 0.000 0.840 1027 D CB 2.200 42.980 40.800 -0.032 0.000 1.100 1027 D HN -0.064 nan 8.370 nan 0.000 0.477 1028 P HA -0.138 nan 4.420 nan 0.000 0.216 1028 P C 0.524 177.823 177.300 -0.002 0.000 1.150 1028 P CA 0.982 64.085 63.100 0.005 0.000 0.843 1028 P CB 0.392 32.087 31.700 -0.009 0.000 0.787 1029 D N -1.119 119.268 120.400 -0.022 0.000 2.312 1029 D HA -0.082 4.558 4.640 0.000 0.000 0.211 1029 D C 1.963 178.226 176.300 -0.063 0.000 0.964 1029 D CA 0.549 54.529 54.000 -0.033 0.000 0.877 1029 D CB -0.144 40.637 40.800 -0.032 0.000 0.924 1029 D HN 0.199 nan 8.370 nan 0.000 0.515 1030 R N 0.616 121.080 120.500 -0.061 0.000 2.280 1030 R HA 0.032 4.372 4.340 0.000 0.000 0.195 1030 R C 1.975 178.205 176.300 -0.115 0.000 0.935 1030 R CA 0.049 56.103 56.100 -0.077 0.000 1.033 1030 R CB 0.302 30.573 30.300 -0.048 0.000 0.964 1030 R HN -0.003 nan 8.270 nan 0.000 0.489 1031 V N 1.126 120.972 119.914 -0.113 0.000 2.261 1031 V HA -0.274 3.846 4.120 0.000 0.000 0.246 1031 V C 2.321 178.170 176.094 -0.408 0.000 1.047 1031 V CA 2.201 64.410 62.300 -0.151 0.000 1.015 1031 V CB -0.484 31.325 31.823 -0.023 0.000 0.642 1031 V HN 0.425 nan 8.190 nan 0.000 0.446 1032 E N 0.189 119.998 120.200 -0.651 0.000 2.085 1032 E HA -0.304 4.046 4.350 0.000 0.000 0.194 1032 E C 2.223 178.435 176.600 -0.647 0.000 0.994 1032 E CA 1.696 57.416 56.400 -1.134 0.000 0.801 1032 E CB -0.074 29.077 29.700 -0.914 0.000 0.743 1032 E HN 0.575 nan 8.360 nan 0.000 0.453 1033 K N 0.139 120.322 120.400 -0.361 0.000 2.063 1033 K HA -0.135 4.185 4.320 0.000 0.000 0.208 1033 K C 2.130 178.616 176.600 -0.190 0.000 1.048 1033 K CA 1.651 57.804 56.287 -0.224 0.000 0.928 1033 K CB -0.115 32.300 32.500 -0.142 0.000 0.713 1033 K HN 0.218 nan 8.250 nan 0.000 0.442 1034 I N 0.536 120.996 120.570 -0.182 0.000 2.163 1034 I HA -0.252 3.918 4.170 0.000 0.000 0.240 1034 I C 2.418 178.459 176.117 -0.126 0.000 1.081 1034 I CA 1.090 62.317 61.300 -0.122 0.000 1.353 1034 I CB -0.381 37.568 38.000 -0.085 0.000 1.054 1034 I HN 0.144 nan 8.210 nan 0.000 0.407 1035 A N 0.852 123.559 122.820 -0.188 0.000 1.948 1035 A HA -0.234 4.086 4.320 0.000 0.000 0.220 1035 A C 2.477 179.999 177.584 -0.103 0.000 1.177 1035 A CA 1.999 53.962 52.037 -0.123 0.000 0.636 1035 A CB -0.914 17.996 19.000 -0.150 0.000 0.815 1035 A HN 0.459 nan 8.150 nan 0.000 0.449 1036 A N -1.174 121.536 122.820 -0.183 0.000 2.125 1036 A HA 0.070 4.390 4.320 0.000 0.000 0.219 1036 A C 1.675 179.222 177.584 -0.061 0.000 1.156 1036 A CA 1.320 53.286 52.037 -0.117 0.000 0.671 1036 A CB -0.335 18.572 19.000 -0.156 0.000 0.794 1036 A HN 0.374 nan 8.150 nan 0.000 0.459 1037 L N -1.115 120.071 121.223 -0.061 0.000 2.554 1037 L HA 0.223 4.563 4.340 0.000 0.000 0.226 1037 L C 1.035 177.892 176.870 -0.022 0.000 1.137 1037 L CA 0.889 55.707 54.840 -0.038 0.000 0.863 1037 L CB -0.996 41.039 42.059 -0.039 0.000 0.985 1037 L HN 0.422 nan 8.230 nan 0.000 0.451 1038 M N -1.862 117.730 119.600 -0.013 0.000 2.872 1038 M HA 0.304 4.784 4.480 0.000 0.000 0.290 1038 M C -0.418 175.891 176.300 0.016 0.000 1.180 1038 M CA -0.896 54.406 55.300 0.002 0.000 0.839 1038 M CB 1.050 33.654 32.600 0.008 0.000 1.667 1038 M HN -0.196 nan 8.290 nan 0.000 0.512 1039 D N 0.979 121.392 120.400 0.021 0.000 2.264 1039 D HA 0.199 4.839 4.640 0.000 0.000 0.249 1039 D C -0.519 175.808 176.300 0.045 0.000 1.070 1039 D CA -0.107 53.910 54.000 0.028 0.000 0.912 1039 D CB 0.834 41.645 40.800 0.018 0.000 1.193 1039 D HN 0.454 nan 8.370 nan 0.000 0.427 1040 K N -0.377 120.053 120.400 0.050 0.000 3.278 1040 K HA -0.134 4.186 4.320 0.000 0.000 0.270 1040 K C -2.335 174.326 176.600 0.101 0.000 0.955 1040 K CA 0.083 56.406 56.287 0.061 0.000 0.723 1040 K CB -1.354 31.170 32.500 0.039 0.000 1.382 1040 K HN 0.364 nan 8.250 nan 0.000 0.461 1041 P HA 0.124 nan 4.420 nan 0.000 0.271 1041 P C -0.371 177.129 177.300 0.334 0.000 1.220 1041 P CA -0.057 63.230 63.100 0.311 0.000 0.768 1041 P CB 1.268 33.163 31.700 0.325 0.000 0.848 1042 V N 4.044 124.084 119.914 0.211 0.000 2.623 1042 V HA 0.262 4.382 4.120 0.000 0.000 0.304 1042 V C 0.367 176.048 176.094 -0.687 0.000 1.054 1042 V CA -0.955 61.225 62.300 -0.199 0.000 0.882 1042 V CB 2.091 33.844 31.823 -0.116 0.000 1.002 1042 V HN 0.474 nan 8.190 nan 0.000 0.424 1043 K N 3.611 123.153 120.400 -1.429 0.000 2.368 1043 K HA 0.368 4.688 4.320 0.000 0.000 0.282 1043 K C 0.291 176.496 176.600 -0.659 0.000 1.035 1043 K CA -0.026 55.301 56.287 -1.599 0.000 0.973 1043 K CB 0.675 32.369 32.500 -1.343 0.000 0.957 1043 K HN 0.657 nan 8.250 nan 0.000 0.474 1044 L N 2.647 123.609 121.223 -0.434 0.000 2.262 1044 L HA 0.343 4.683 4.340 0.000 0.000 0.197 1044 L C 0.532 177.321 176.870 -0.135 0.000 1.073 1044 L CA 0.303 55.026 54.840 -0.195 0.000 0.800 1044 L CB 0.204 42.212 42.059 -0.084 0.000 0.987 1044 L HN 0.804 nan 8.230 nan 0.000 0.470 1045 A N -1.288 121.469 122.820 -0.105 0.000 2.586 1045 A HA 0.635 4.955 4.320 0.000 0.000 0.290 1045 A C -1.178 176.352 177.584 -0.090 0.000 1.086 1045 A CA -0.277 51.716 52.037 -0.074 0.000 0.665 1045 A CB 1.786 20.835 19.000 0.082 0.000 1.279 1045 A HN -0.126 nan 8.150 nan 0.000 0.423 1046 S N 0.461 115.985 115.700 -0.294 0.000 2.614 1046 S HA 0.596 5.066 4.470 0.000 0.000 0.259 1046 S C -1.823 172.469 174.600 -0.515 0.000 1.118 1046 S CA -0.479 57.582 58.200 -0.231 0.000 1.065 1046 S CB 0.201 63.316 63.200 -0.141 0.000 1.121 1046 S HN 0.745 nan 8.310 nan 0.000 0.458 1047 H N 3.305 122.438 119.070 0.106 0.000 2.856 1047 H HA 0.526 5.082 4.556 0.000 0.000 0.355 1047 H C 0.545 175.934 175.328 0.102 0.000 1.079 1047 H CA -0.544 55.563 56.048 0.098 0.000 1.240 1047 H CB 1.571 31.396 29.762 0.105 0.000 1.701 1047 H HN 0.736 nan 8.280 nan 0.000 0.527 1048 R N 0.502 121.073 120.500 0.118 0.000 3.750 1048 R HA -0.242 4.098 4.340 0.000 0.000 0.495 1048 R C 1.179 177.369 176.300 -0.184 0.000 0.241 1048 R CA 1.939 58.017 56.100 -0.036 0.000 1.551 1048 R CB -0.721 29.561 30.300 -0.031 0.000 0.956 1048 R HN 0.780 nan 8.270 nan 0.000 0.584 1049 E N 2.001 121.906 120.200 -0.493 0.000 2.494 1049 E HA -0.010 4.340 4.350 0.000 0.000 0.193 1049 E C -0.153 176.170 176.600 -0.461 0.000 1.074 1049 E CA 0.697 56.803 56.400 -0.489 0.000 0.867 1049 E CB 0.047 29.428 29.700 -0.531 0.000 0.924 1049 E HN 0.372 nan 8.360 nan 0.000 0.502 1050 F N 1.605 121.591 119.950 0.060 0.000 2.303 1050 F HA 0.306 4.833 4.527 0.000 0.000 0.368 1050 F C 0.215 176.063 175.800 0.080 0.000 1.105 1050 F CA -0.706 57.340 58.000 0.077 0.000 1.153 1050 F CB 1.475 40.536 39.000 0.101 0.000 1.362 1050 F HN -0.317 nan 8.300 nan 0.000 0.511 1051 T N 1.903 116.590 114.554 0.221 0.000 2.771 1051 T HA 0.447 4.797 4.350 0.000 0.000 0.281 1051 T C -0.135 174.713 174.700 0.248 0.000 0.982 1051 T CA -0.502 61.717 62.100 0.198 0.000 0.978 1051 T CB 1.269 70.243 68.868 0.177 0.000 0.930 1051 T HN 0.388 nan 8.240 nan 0.000 0.447 1052 T N 3.533 118.225 114.554 0.231 0.000 2.840 1052 T HA 0.469 4.819 4.350 0.000 0.000 0.287 1052 T C -1.113 173.728 174.700 0.236 0.000 0.991 1052 T CA -0.627 61.607 62.100 0.222 0.000 0.964 1052 T CB 0.658 69.609 68.868 0.139 0.000 0.954 1052 T HN 0.442 nan 8.240 nan 0.000 0.438 1053 W N 1.933 123.249 121.300 0.026 0.000 2.706 1053 W HA 0.677 5.337 4.660 0.000 0.000 0.346 1053 W C 0.310 176.835 176.519 0.010 0.000 1.071 1053 W CA -1.105 56.248 57.345 0.014 0.000 1.206 1053 W CB 1.199 30.664 29.460 0.009 0.000 1.413 1053 W HN 0.379 nan 8.180 nan 0.000 0.542 1054 R N 1.501 122.122 120.500 0.201 0.000 2.664 1054 R HA 0.878 5.218 4.340 0.000 0.000 0.286 1054 R C -0.639 175.753 176.300 0.153 0.000 0.967 1054 R CA -0.324 55.851 56.100 0.124 0.000 0.933 1054 R CB 1.566 31.895 30.300 0.048 0.000 1.146 1054 R HN 0.669 nan 8.270 nan 0.000 0.468 1055 A N 2.391 125.275 122.820 0.106 0.000 2.583 1055 A HA 0.531 4.851 4.320 0.000 0.000 0.299 1055 A C -1.566 176.047 177.584 0.049 0.000 1.258 1055 A CA -0.645 51.447 52.037 0.092 0.000 0.682 1055 A CB 1.680 20.738 19.000 0.097 0.000 1.332 1055 A HN 0.688 nan 8.150 nan 0.000 0.485 1056 E N -0.773 119.449 120.200 0.037 0.000 2.292 1056 E HA 0.565 4.915 4.350 0.000 0.000 0.272 1056 E C -2.313 174.294 176.600 0.012 0.000 0.881 1056 E CA -0.575 55.837 56.400 0.020 0.000 0.754 1056 E CB 2.229 31.941 29.700 0.019 0.000 1.201 1056 E HN 0.410 nan 8.360 nan 0.000 0.425 1057 L N 3.990 125.215 121.223 0.004 0.000 2.404 1057 L HA 0.317 4.657 4.340 0.000 0.000 0.272 1057 L C -1.205 175.662 176.870 -0.005 0.000 0.980 1057 L CA -0.175 54.664 54.840 -0.002 0.000 0.836 1057 L CB 1.485 43.540 42.059 -0.006 0.000 1.238 1057 L HN 0.592 nan 8.230 nan 0.000 0.408 1058 D N 4.519 124.916 120.400 -0.005 0.000 2.704 1058 D HA -0.211 4.429 4.640 0.000 0.000 0.232 1058 D C 1.189 177.486 176.300 -0.004 0.000 1.183 1058 D CA 1.430 55.427 54.000 -0.005 0.000 0.647 1058 D CB -0.847 39.948 40.800 -0.008 0.000 1.013 1058 D HN 1.162 nan 8.370 nan 0.000 0.415 1059 G N -0.499 108.300 108.800 -0.001 0.000 2.166 1059 G HA2 -0.366 3.594 3.960 0.000 0.000 0.260 1059 G HA3 -0.366 3.594 3.960 0.000 0.000 0.260 1059 G C 0.240 175.139 174.900 -0.002 0.000 0.986 1059 G CA 0.837 45.936 45.100 -0.001 0.000 0.683 1059 G HN 0.481 nan 8.290 nan 0.000 0.527 1060 K N 0.970 121.368 120.400 -0.003 0.000 2.221 1060 K HA 0.442 4.762 4.320 0.000 0.000 0.258 1060 K C -2.623 173.974 176.600 -0.004 0.000 0.944 1060 K CA -1.947 54.337 56.287 -0.006 0.000 0.823 1060 K CB 2.797 35.291 32.500 -0.011 0.000 1.113 1060 K HN 0.035 nan 8.250 nan 0.000 0.431 1061 P HA 0.152 nan 4.420 nan 0.000 0.275 1061 P C -0.605 176.691 177.300 -0.006 0.000 1.227 1061 P CA -0.319 62.781 63.100 -0.000 0.000 0.781 1061 P CB 0.940 32.639 31.700 -0.002 0.000 0.906 1062 V N 4.311 124.227 119.914 0.003 0.000 2.841 1062 V HA 0.339 4.459 4.120 0.000 0.000 0.310 1062 V C 0.024 176.127 176.094 0.016 0.000 1.090 1062 V CA -0.804 61.494 62.300 -0.004 0.000 0.930 1062 V CB 2.503 34.325 31.823 -0.003 0.000 1.014 1062 V HN 0.398 nan 8.190 nan 0.000 0.425 1063 I N 3.853 124.425 120.570 0.003 0.000 2.437 1063 I HA 0.504 4.674 4.170 0.000 0.000 0.298 1063 I C -0.258 175.891 176.117 0.054 0.000 0.984 1063 I CA -0.453 60.869 61.300 0.036 0.000 1.214 1063 I CB 1.885 39.895 38.000 0.015 0.000 1.365 1063 I HN 0.247 nan 8.210 nan 0.000 0.469 1064 V N 5.408 125.385 119.914 0.104 0.000 2.409 1064 V HA 0.418 4.538 4.120 0.000 0.000 0.291 1064 V C -0.417 175.762 176.094 0.143 0.000 1.020 1064 V CA -0.489 61.871 62.300 0.100 0.000 0.848 1064 V CB 2.011 33.877 31.823 0.071 0.000 0.990 1064 V HN 0.898 nan 8.190 nan 0.000 0.430 1065 C N 5.077 124.457 119.300 0.134 0.000 2.551 1065 C HA 0.709 5.169 4.460 0.000 0.000 0.332 1065 C C 0.423 175.515 174.990 0.170 0.000 1.139 1065 C CA -0.404 58.715 59.018 0.168 0.000 1.328 1065 C CB 1.091 28.931 27.740 0.168 0.000 1.903 1065 C HN 1.029 nan 8.230 nan 0.000 0.459 1066 S N 3.317 119.128 115.700 0.184 0.000 2.584 1066 S HA 0.412 4.882 4.470 0.000 0.000 0.273 1066 S C 0.906 175.646 174.600 0.234 0.000 1.311 1066 S CA 0.344 58.635 58.200 0.152 0.000 1.034 1066 S CB 1.390 64.645 63.200 0.091 0.000 0.939 1066 S HN 1.025 nan 8.310 nan 0.000 0.513 1067 T N -0.945 113.706 114.554 0.162 0.000 3.037 1067 T HA 0.510 4.860 4.350 0.000 0.000 0.251 1067 T C 1.223 175.980 174.700 0.095 0.000 1.079 1067 T CA 0.252 62.476 62.100 0.207 0.000 1.067 1067 T CB -0.958 67.982 68.868 0.119 0.000 0.948 1067 T HN 1.876 nan 8.240 nan 0.000 0.496 1068 G N 1.617 110.401 108.800 -0.026 0.000 2.782 1068 G HA2 -0.141 3.820 3.960 0.000 0.000 0.228 1068 G HA3 -0.141 3.820 3.960 0.000 0.000 0.228 1068 G C -0.546 174.329 174.900 -0.041 0.000 1.372 1068 G CA -0.500 44.540 45.100 -0.099 0.000 0.862 1068 G HN 0.647 nan 8.290 nan 0.000 0.547 1069 I N 2.241 122.779 120.570 -0.053 0.000 2.416 1069 I HA 0.501 4.671 4.170 0.000 0.000 0.288 1069 I C 1.135 177.243 176.117 -0.014 0.000 1.051 1069 I CA 1.143 62.426 61.300 -0.030 0.000 1.375 1069 I CB 0.419 38.393 38.000 -0.043 0.000 1.407 1069 I HN 1.965 nan 8.210 nan 0.000 0.516 1070 G N 3.988 112.789 108.800 0.001 0.000 2.663 1070 G HA2 -0.079 3.881 3.960 0.000 0.000 0.686 1070 G HA3 -0.079 3.881 3.960 0.000 0.000 0.686 1070 G C 0.544 175.449 174.900 0.009 0.000 1.246 1070 G CA -0.504 44.599 45.100 0.005 0.000 0.795 1070 G HN 0.914 nan 8.290 nan 0.000 0.627 1071 G N 0.721 109.524 108.800 0.005 0.000 2.529 1071 G HA2 -0.029 3.931 3.960 0.000 0.000 0.219 1071 G HA3 -0.029 3.931 3.960 0.000 0.000 0.219 1071 G C 0.183 175.090 174.900 0.011 0.000 1.177 1071 G CA 2.293 47.396 45.100 0.005 0.000 0.773 1071 G HN 0.721 nan 8.290 nan 0.000 0.573 1072 P HA -0.139 nan 4.420 nan 0.000 0.214 1072 P C 2.484 179.810 177.300 0.043 0.000 1.163 1072 P CA 2.563 65.664 63.100 0.002 0.000 0.889 1072 P CB -0.271 31.424 31.700 -0.008 0.000 0.790 1073 S N -2.250 113.491 115.700 0.068 0.000 2.387 1073 S HA -0.101 4.369 4.470 0.000 0.000 0.226 1073 S C 1.960 176.693 174.600 0.222 0.000 1.026 1073 S CA 1.661 59.968 58.200 0.179 0.000 0.972 1073 S CB -1.948 61.320 63.200 0.112 0.000 0.814 1073 S HN 0.067 nan 8.310 nan 0.000 0.477 1074 T N 3.136 117.758 114.554 0.113 0.000 2.699 1074 T HA -0.148 4.202 4.350 0.000 0.000 0.268 1074 T C 2.287 176.986 174.700 -0.001 0.000 1.036 1074 T CA 2.050 64.186 62.100 0.061 0.000 1.147 1074 T CB -0.810 68.062 68.868 0.007 0.000 0.862 1074 T HN 0.806 nan 8.240 nan 0.000 0.446 1075 S N 0.915 116.621 115.700 0.009 0.000 2.423 1075 S HA 0.008 4.478 4.470 0.000 0.000 0.231 1075 S C 2.061 176.666 174.600 0.009 0.000 1.014 1075 S CA 0.639 58.847 58.200 0.014 0.000 0.965 1075 S CB -0.674 62.625 63.200 0.164 0.000 0.785 1075 S HN 0.519 nan 8.310 nan 0.000 0.495 1076 I N 1.927 122.487 120.570 -0.016 0.000 2.233 1076 I HA -0.063 4.107 4.170 0.000 0.000 0.243 1076 I C 3.115 179.110 176.117 -0.202 0.000 1.093 1076 I CA 1.026 62.256 61.300 -0.116 0.000 1.380 1076 I CB -0.713 37.133 38.000 -0.258 0.000 1.067 1076 I HN 0.427 nan 8.210 nan 0.000 0.413 1077 A N 0.582 123.264 122.820 -0.231 0.000 1.883 1077 A HA -0.163 4.157 4.320 0.000 0.000 0.217 1077 A C 2.426 179.980 177.584 -0.051 0.000 1.186 1077 A CA 1.847 53.767 52.037 -0.194 0.000 0.624 1077 A CB -1.016 17.985 19.000 0.002 0.000 0.822 1077 A HN 0.232 nan 8.150 nan 0.000 0.444 1078 V N 0.251 120.099 119.914 -0.110 0.000 2.295 1078 V HA -0.262 3.858 4.120 0.000 0.000 0.246 1078 V C 2.658 178.690 176.094 -0.103 0.000 1.049 1078 V CA 2.521 64.661 62.300 -0.268 0.000 1.024 1078 V CB -0.797 30.658 31.823 -0.614 0.000 0.648 1078 V HN 0.778 nan 8.190 nan 0.000 0.447 1079 E N 0.873 121.030 120.200 -0.072 0.000 2.058 1079 E HA -0.255 4.095 4.350 0.000 0.000 0.194 1079 E C 2.068 178.701 176.600 0.054 0.000 0.997 1079 E CA 2.085 58.493 56.400 0.013 0.000 0.801 1079 E CB -0.314 29.425 29.700 0.065 0.000 0.746 1079 E HN 0.684 nan 8.360 nan 0.000 0.450 1080 E N -0.306 119.915 120.200 0.034 0.000 2.158 1080 E HA -0.054 4.296 4.350 0.000 0.000 0.191 1080 E C 2.249 178.890 176.600 0.068 0.000 0.982 1080 E CA 0.747 57.173 56.400 0.043 0.000 0.823 1080 E CB -0.075 29.630 29.700 0.008 0.000 0.766 1080 E HN 0.297 nan 8.360 nan 0.000 0.468 1081 L N 0.635 121.925 121.223 0.112 0.000 2.093 1081 L HA -0.157 4.183 4.340 0.000 0.000 0.208 1081 L C 2.558 179.536 176.870 0.179 0.000 1.085 1081 L CA 0.906 55.842 54.840 0.160 0.000 0.755 1081 L CB -0.389 41.837 42.059 0.278 0.000 0.904 1081 L HN 0.141 nan 8.230 nan 0.000 0.435 1082 A N -0.537 122.442 122.820 0.264 0.000 1.902 1082 A HA -0.261 4.059 4.320 0.000 0.000 0.217 1082 A C 2.215 179.864 177.584 0.109 0.000 1.181 1082 A CA 1.548 53.715 52.037 0.218 0.000 0.623 1082 A CB -0.473 18.654 19.000 0.212 0.000 0.818 1082 A HN 0.461 nan 8.150 nan 0.000 0.443 1083 Q N -0.602 119.251 119.800 0.088 0.000 2.096 1083 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 1083 Q C 1.685 177.712 176.000 0.046 0.000 0.982 1083 Q CA 1.474 57.312 55.803 0.060 0.000 0.850 1083 Q CB -0.311 28.459 28.738 0.055 0.000 0.901 1083 Q HN 0.696 nan 8.270 nan 0.000 0.422 1084 L N -1.246 120.004 121.223 0.045 0.000 2.599 1084 L HA 0.107 4.447 4.340 0.000 0.000 0.230 1084 L C 1.179 178.057 176.870 0.014 0.000 1.141 1084 L CA 0.533 55.390 54.840 0.027 0.000 0.877 1084 L CB 0.158 42.232 42.059 0.026 0.000 1.009 1084 L HN 0.433 nan 8.230 nan 0.000 0.447 1085 G N -0.576 108.234 108.800 0.017 0.000 2.205 1085 G HA2 -0.177 3.783 3.960 0.000 0.000 0.180 1085 G HA3 -0.177 3.783 3.960 0.000 0.000 0.180 1085 G C 0.227 175.106 174.900 -0.035 0.000 1.004 1085 G CA -0.721 44.377 45.100 -0.002 0.000 0.670 1085 G HN 0.056 nan 8.290 nan 0.000 0.496 1086 I N 1.297 121.828 120.570 -0.064 0.000 2.618 1086 I HA 0.279 4.449 4.170 0.000 0.000 0.284 1086 I C 1.321 177.319 176.117 -0.197 0.000 1.146 1086 I CA 0.351 61.519 61.300 -0.221 0.000 1.425 1086 I CB 0.924 38.675 38.000 -0.415 0.000 1.383 1086 I HN 0.112 nan 8.210 nan 0.000 0.562 1087 R N 3.005 123.368 120.500 -0.228 0.000 2.487 1087 R HA 0.202 4.542 4.340 0.000 0.000 0.272 1087 R C -0.232 176.011 176.300 -0.096 0.000 0.928 1087 R CA 0.178 56.229 56.100 -0.082 0.000 1.077 1087 R CB 0.648 30.931 30.300 -0.028 0.000 1.265 1087 R HN 0.533 nan 8.270 nan 0.000 0.537 1088 T N 1.121 115.493 114.554 -0.304 0.000 2.879 1088 T HA 0.567 4.917 4.350 0.000 0.000 0.290 1088 T C -1.109 173.375 174.700 -0.360 0.000 0.993 1088 T CA -0.295 61.700 62.100 -0.176 0.000 0.975 1088 T CB 1.290 70.097 68.868 -0.102 0.000 0.981 1088 T HN -0.147 nan 8.240 nan 0.000 0.439 1089 F N 2.737 122.684 119.950 -0.005 0.000 2.477 1089 F HA 0.568 5.095 4.527 0.000 0.000 0.335 1089 F C -0.268 175.529 175.800 -0.005 0.000 1.130 1089 F CA -1.011 56.986 58.000 -0.005 0.000 0.948 1089 F CB 1.373 40.366 39.000 -0.012 0.000 1.154 1089 F HN 0.196 nan 8.300 nan 0.000 0.439 1090 L N 4.163 125.471 121.223 0.141 0.000 2.298 1090 L HA 0.540 4.880 4.340 0.000 0.000 0.284 1090 L C -0.175 176.746 176.870 0.085 0.000 1.013 1090 L CA -0.785 54.106 54.840 0.084 0.000 0.824 1090 L CB 1.790 43.870 42.059 0.035 0.000 1.221 1090 L HN 0.561 nan 8.230 nan 0.000 0.418 1091 R N 3.351 123.894 120.500 0.073 0.000 2.308 1091 R HA 0.546 4.886 4.340 0.000 0.000 0.305 1091 R C -0.946 175.376 176.300 0.036 0.000 1.053 1091 R CA -0.384 55.750 56.100 0.057 0.000 0.957 1091 R CB 1.162 31.488 30.300 0.044 0.000 1.022 1091 R HN 0.533 nan 8.270 nan 0.000 0.461 1092 I N 3.835 124.424 120.570 0.032 0.000 2.389 1092 I HA 0.685 4.855 4.170 0.000 0.000 0.288 1092 I C -0.660 175.468 176.117 0.019 0.000 0.999 1092 I CA -0.132 61.181 61.300 0.022 0.000 1.129 1092 I CB 1.739 39.748 38.000 0.015 0.000 1.288 1092 I HN 0.751 nan 8.210 nan 0.000 0.444 1093 G N 4.047 112.858 108.800 0.018 0.000 2.798 1093 G HA2 0.688 4.648 3.960 0.000 0.000 0.286 1093 G HA3 0.688 4.648 3.960 0.000 0.000 0.286 1093 G C -1.093 173.817 174.900 0.016 0.000 1.389 1093 G CA -0.338 44.772 45.100 0.017 0.000 0.894 1093 G HN 0.666 nan 8.290 nan 0.000 0.488 1094 T N -2.676 111.889 114.554 0.018 0.000 2.925 1094 T HA 0.751 5.102 4.350 0.000 0.000 0.285 1094 T C -0.275 174.442 174.700 0.028 0.000 1.021 1094 T CA -0.552 61.560 62.100 0.020 0.000 1.042 1094 T CB 2.041 70.921 68.868 0.019 0.000 1.037 1094 T HN 0.915 nan 8.240 nan 0.000 0.481 1095 T N -0.188 114.382 114.554 0.025 0.000 2.821 1095 T HA 0.673 5.023 4.350 0.000 0.000 0.306 1095 T C -0.646 174.065 174.700 0.018 0.000 1.313 1095 T CA -0.415 61.700 62.100 0.026 0.000 1.012 1095 T CB 1.373 70.249 68.868 0.014 0.000 1.298 1095 T HN 1.173 nan 8.240 nan 0.000 0.502 1096 G N 1.387 110.199 108.800 0.019 0.000 2.422 1096 G HA2 0.663 4.623 3.960 0.000 0.000 0.317 1096 G HA3 0.663 4.623 3.960 0.000 0.000 0.317 1096 G C -0.054 174.842 174.900 -0.006 0.000 1.210 1096 G CA -0.208 44.897 45.100 0.008 0.000 0.930 1096 G HN 0.982 nan 8.290 nan 0.000 0.468 1097 A N 2.166 124.961 122.820 -0.041 0.000 2.371 1097 A HA 0.551 4.871 4.320 0.000 0.000 0.257 1097 A C 1.101 178.640 177.584 -0.075 0.000 1.089 1097 A CA -0.425 51.557 52.037 -0.091 0.000 0.794 1097 A CB 0.259 19.174 19.000 -0.141 0.000 1.029 1097 A HN 1.276 nan 8.150 nan 0.000 0.488 1098 I N -2.220 118.285 120.570 -0.109 0.000 4.081 1098 I HA 0.252 4.422 4.170 0.000 0.000 0.333 1098 I C -0.299 175.772 176.117 -0.077 0.000 1.413 1098 I CA -0.293 60.964 61.300 -0.072 0.000 1.110 1098 I CB 0.197 38.144 38.000 -0.088 0.000 1.082 1098 I HN 0.325 nan 8.210 nan 0.000 0.402 1099 Q N 2.861 122.573 119.800 -0.147 0.000 2.293 1099 Q HA 0.389 4.729 4.340 0.000 0.000 0.261 1099 Q C -1.858 174.035 176.000 -0.178 0.000 0.960 1099 Q CA -2.102 53.610 55.803 -0.152 0.000 0.882 1099 Q CB 1.990 30.555 28.738 -0.287 0.000 1.275 1099 Q HN 0.045 nan 8.270 nan 0.000 0.445 1100 P HA -0.168 nan 4.420 nan 0.000 0.222 1100 P C 0.791 178.085 177.300 -0.009 0.000 1.147 1100 P CA 1.418 64.509 63.100 -0.015 0.000 0.790 1100 P CB 0.146 31.870 31.700 0.039 0.000 0.780 1101 H N -1.162 117.878 119.070 -0.049 0.000 2.551 1101 H HA 0.198 4.754 4.556 0.000 0.000 0.266 1101 H C 0.702 175.986 175.328 -0.073 0.000 0.964 1101 H CA -0.220 55.807 56.048 -0.035 0.000 1.180 1101 H CB -0.605 29.150 29.762 -0.011 0.000 1.408 1101 H HN 0.121 nan 8.280 nan 0.000 0.563 1102 I N 2.826 123.047 120.570 -0.581 0.000 2.371 1102 I HA 0.085 4.255 4.170 0.000 0.000 0.290 1102 I C -0.297 175.712 176.117 -0.180 0.000 1.028 1102 I CA -0.208 60.795 61.300 -0.495 0.000 1.345 1102 I CB 0.846 38.437 38.000 -0.682 0.000 1.407 1102 I HN 0.147 nan 8.210 nan 0.000 0.501 1103 N N 4.128 122.801 118.700 -0.045 0.000 2.472 1103 N HA 0.391 5.131 4.740 0.000 0.000 0.289 1103 N C -0.897 174.608 175.510 -0.008 0.000 1.156 1103 N CA -0.868 52.174 53.050 -0.012 0.000 0.940 1103 N CB 1.843 40.343 38.487 0.021 0.000 1.200 1103 N HN 0.218 nan 8.380 nan 0.000 0.511 1104 V N 1.383 121.289 119.914 -0.014 0.000 2.509 1104 V HA 0.213 4.333 4.120 0.000 0.000 0.297 1104 V C 1.414 177.498 176.094 -0.018 0.000 1.014 1104 V CA 1.274 63.565 62.300 -0.015 0.000 1.127 1104 V CB -0.200 31.614 31.823 -0.015 0.000 0.925 1104 V HN 1.113 nan 8.190 nan 0.000 0.480 1105 G N 3.687 112.474 108.800 -0.022 0.000 2.278 1105 G HA2 -0.171 3.789 3.960 0.000 0.000 0.210 1105 G HA3 -0.171 3.789 3.960 0.000 0.000 0.210 1105 G C -0.076 174.820 174.900 -0.008 0.000 1.000 1105 G CA -0.066 45.004 45.100 -0.050 0.000 0.635 1105 G HN 0.666 nan 8.290 nan 0.000 0.495 1106 D N 0.262 120.686 120.400 0.040 0.000 2.368 1106 D HA 0.505 5.145 4.640 0.000 0.000 0.240 1106 D C 0.451 176.809 176.300 0.097 0.000 1.169 1106 D CA 0.103 54.163 54.000 0.100 0.000 0.906 1106 D CB 1.692 42.610 40.800 0.197 0.000 1.187 1106 D HN 0.226 nan 8.370 nan 0.000 0.435 1107 V N 1.791 121.770 119.914 0.108 0.000 2.513 1107 V HA 0.368 4.488 4.120 0.000 0.000 0.299 1107 V C -0.128 176.023 176.094 0.096 0.000 1.035 1107 V CA -0.742 61.609 62.300 0.085 0.000 0.889 1107 V CB 1.375 33.240 31.823 0.070 0.000 0.988 1107 V HN 0.279 nan 8.190 nan 0.000 0.440 1108 L N 5.223 126.490 121.223 0.073 0.000 2.305 1108 L HA 0.619 4.959 4.340 0.000 0.000 0.284 1108 L C -0.697 176.198 176.870 0.040 0.000 1.013 1108 L CA -0.778 54.104 54.840 0.070 0.000 0.819 1108 L CB 1.883 43.968 42.059 0.044 0.000 1.227 1108 L HN 0.324 nan 8.230 nan 0.000 0.417 1109 V N 1.883 121.820 119.914 0.038 0.000 2.370 1109 V HA 0.286 4.406 4.120 0.000 0.000 0.279 1109 V C 0.339 176.445 176.094 0.020 0.000 1.029 1109 V CA -0.388 61.923 62.300 0.020 0.000 0.870 1109 V CB 1.546 33.374 31.823 0.007 0.000 0.984 1109 V HN 0.724 nan 8.190 nan 0.000 0.451 1110 T N 3.614 118.176 114.554 0.012 0.000 2.743 1110 T HA 0.203 4.553 4.350 0.000 0.000 0.293 1110 T C 1.347 176.054 174.700 0.013 0.000 0.945 1110 T CA 0.195 62.300 62.100 0.007 0.000 1.030 1110 T CB 1.205 70.073 68.868 -0.001 0.000 0.912 1110 T HN 0.967 nan 8.240 nan 0.000 0.483 1111 T N 0.780 115.345 114.554 0.017 0.000 2.937 1111 T HA 0.476 4.826 4.350 0.000 0.000 0.260 1111 T C 0.723 175.436 174.700 0.023 0.000 1.051 1111 T CA 0.271 62.388 62.100 0.029 0.000 1.141 1111 T CB 0.173 69.064 68.868 0.039 0.000 0.879 1111 T HN 0.752 nan 8.240 nan 0.000 0.459 1112 A N -0.038 122.786 122.820 0.007 0.000 2.586 1112 A HA 0.670 4.990 4.320 0.000 0.000 0.291 1112 A C -1.040 176.531 177.584 -0.023 0.000 1.062 1112 A CA -0.837 51.199 52.037 -0.001 0.000 0.666 1112 A CB 1.226 20.224 19.000 -0.003 0.000 1.281 1112 A HN 0.192 nan 8.150 nan 0.000 0.421 1113 S N -0.201 115.484 115.700 -0.026 0.000 2.503 1113 S HA 0.585 5.055 4.470 0.000 0.000 0.301 1113 S C -0.293 174.257 174.600 -0.082 0.000 1.087 1113 S CA -0.552 57.613 58.200 -0.059 0.000 1.042 1113 S CB 1.659 64.834 63.200 -0.042 0.000 1.043 1113 S HN 0.928 nan 8.310 nan 0.000 0.489 1114 V N 3.441 123.252 119.914 -0.172 0.000 2.485 1114 V HA 0.136 4.256 4.120 0.000 0.000 0.287 1114 V C 0.676 176.689 176.094 -0.136 0.000 1.022 1114 V CA 0.082 62.242 62.300 -0.233 0.000 1.067 1114 V CB -0.295 31.184 31.823 -0.572 0.000 0.967 1114 V HN 0.702 nan 8.190 nan 0.000 0.479 1115 R N 5.328 125.806 120.500 -0.037 0.000 2.893 1115 R HA 0.285 4.625 4.340 0.000 0.000 0.243 1115 R C 0.088 176.437 176.300 0.082 0.000 1.481 1115 R CA -0.108 56.012 56.100 0.033 0.000 1.250 1115 R CB -0.053 30.293 30.300 0.075 0.000 1.213 1115 R HN 0.676 nan 8.270 nan 0.000 0.609 1116 L N 1.946 123.219 121.223 0.084 0.000 2.783 1116 L HA 0.120 4.460 4.340 0.000 0.000 0.236 1116 L C 0.304 177.272 176.870 0.163 0.000 1.225 1116 L CA -0.227 54.733 54.840 0.200 0.000 1.026 1116 L CB -0.694 41.513 42.059 0.247 0.000 1.314 1116 L HN 0.489 nan 8.230 nan 0.000 0.489 1117 D N -1.329 119.141 120.400 0.116 0.000 2.467 1117 D HA 0.291 4.931 4.640 0.000 0.000 0.245 1117 D C 0.763 177.119 176.300 0.094 0.000 1.038 1117 D CA -0.390 53.661 54.000 0.085 0.000 1.038 1117 D CB 1.925 42.757 40.800 0.053 0.000 1.278 1117 D HN -0.069 nan 8.370 nan 0.000 0.564 1118 G N -0.930 107.905 108.800 0.059 0.000 2.673 1118 G HA2 0.204 4.164 3.960 0.000 0.000 0.208 1118 G HA3 0.204 4.164 3.960 0.000 0.000 0.208 1118 G C 1.306 176.203 174.900 -0.006 0.000 1.128 1118 G CA 0.628 45.762 45.100 0.057 0.000 0.805 1118 G HN 0.616 nan 8.290 nan 0.000 0.526 1119 A N 1.783 124.553 122.820 -0.084 0.000 1.930 1119 A HA -0.007 4.313 4.320 0.000 0.000 0.217 1119 A C 2.705 180.368 177.584 0.131 0.000 1.175 1119 A CA 2.405 54.344 52.037 -0.162 0.000 0.627 1119 A CB -0.776 18.194 19.000 -0.050 0.000 0.815 1119 A HN 0.716 nan 8.150 nan 0.000 0.443 1120 S N 0.444 116.248 115.700 0.173 0.000 2.387 1120 S HA -0.177 4.294 4.470 0.000 0.000 0.230 1120 S C 1.753 176.510 174.600 0.261 0.000 1.035 1120 S CA 1.640 59.988 58.200 0.246 0.000 1.014 1120 S CB -0.869 62.418 63.200 0.144 0.000 0.836 1120 S HN 0.449 nan 8.310 nan 0.000 0.466 1121 L N 0.884 122.237 121.223 0.216 0.000 2.353 1121 L HA -0.048 4.292 4.340 0.000 0.000 0.220 1121 L C 2.385 179.351 176.870 0.160 0.000 1.133 1121 L CA 1.210 56.160 54.840 0.184 0.000 0.798 1121 L CB -0.757 41.409 42.059 0.178 0.000 0.922 1121 L HN 0.519 nan 8.230 nan 0.000 0.445 1122 H N -1.900 117.115 119.070 -0.092 0.000 2.551 1122 H HA 0.006 4.562 4.556 0.000 0.000 0.266 1122 H C 1.309 176.283 175.328 -0.591 0.000 0.977 1122 H CA 0.530 56.372 56.048 -0.344 0.000 1.163 1122 H CB 0.381 29.871 29.762 -0.454 0.000 1.381 1122 H HN 0.345 nan 8.280 nan 0.000 0.581 1123 F N -0.172 119.800 119.950 0.037 0.000 2.619 1123 F HA 0.422 4.949 4.527 0.000 0.000 0.281 1123 F C 0.925 176.637 175.800 -0.147 0.000 1.065 1123 F CA 0.022 57.986 58.000 -0.060 0.000 1.304 1123 F CB 0.904 39.854 39.000 -0.084 0.000 1.059 1123 F HN -0.043 nan 8.300 nan 0.000 0.648 1124 A N 0.353 123.196 122.820 0.037 0.000 2.574 1124 A HA 0.658 4.978 4.320 0.000 0.000 0.297 1124 A C -2.751 174.854 177.584 0.035 0.000 1.062 1124 A CA -1.499 50.485 52.037 -0.089 0.000 0.686 1124 A CB 0.744 19.486 19.000 -0.430 0.000 1.285 1124 A HN -0.171 nan 8.150 nan 0.000 0.403 1125 P HA 0.130 nan 4.420 nan 0.000 0.273 1125 P C 0.804 178.185 177.300 0.136 0.000 1.250 1125 P CA -0.344 62.807 63.100 0.085 0.000 0.793 1125 P CB 0.655 32.399 31.700 0.074 0.000 1.011 1126 L N 1.235 122.527 121.223 0.114 0.000 2.127 1126 L HA -0.189 4.151 4.340 0.000 0.000 0.211 1126 L C 2.261 179.214 176.870 0.138 0.000 1.089 1126 L CA 1.866 56.781 54.840 0.124 0.000 0.757 1126 L CB -1.414 40.704 42.059 0.099 0.000 0.899 1126 L HN 0.451 nan 8.230 nan 0.000 0.434 1127 E N -1.119 119.159 120.200 0.131 0.000 2.338 1127 E HA -0.255 4.095 4.350 0.000 0.000 0.197 1127 E C 0.820 177.497 176.600 0.128 0.000 1.007 1127 E CA 0.159 56.625 56.400 0.109 0.000 0.849 1127 E CB -0.790 28.962 29.700 0.087 0.000 0.774 1127 E HN 0.430 nan 8.360 nan 0.000 0.506 1128 F N 4.297 124.271 119.950 0.041 0.000 2.495 1128 F HA 0.185 4.712 4.527 0.000 0.000 0.365 1128 F C -1.964 173.857 175.800 0.036 0.000 1.090 1128 F CA -2.561 55.462 58.000 0.039 0.000 1.235 1128 F CB 0.701 39.729 39.000 0.048 0.000 1.119 1128 F HN -0.169 nan 8.300 nan 0.000 0.562 1129 P HA 0.099 nan 4.420 nan 0.000 0.276 1129 P C -1.040 176.294 177.300 0.057 0.000 1.243 1129 P CA -0.275 62.750 63.100 -0.125 0.000 0.768 1129 P CB 1.093 32.645 31.700 -0.248 0.000 0.856 1130 A N 4.324 127.209 122.820 0.107 0.000 3.052 1130 A HA 0.194 4.514 4.320 0.000 0.000 0.266 1130 A C 0.382 178.003 177.584 0.060 0.000 1.855 1130 A CA -0.206 51.900 52.037 0.115 0.000 1.473 1130 A CB -1.044 17.999 19.000 0.072 0.000 1.038 1130 A HN 0.482 nan 8.150 nan 0.000 0.619 1131 V N 1.827 121.778 119.914 0.062 0.000 2.481 1131 V HA 0.668 4.788 4.120 0.000 0.000 0.286 1131 V C 0.658 176.786 176.094 0.057 0.000 1.042 1131 V CA -0.205 62.115 62.300 0.034 0.000 0.928 1131 V CB 1.304 33.123 31.823 -0.006 0.000 0.986 1131 V HN 0.894 nan 8.190 nan 0.000 0.462 1132 A N 4.311 127.161 122.820 0.051 0.000 2.351 1132 A HA 0.366 4.686 4.320 0.000 0.000 0.257 1132 A C 0.107 177.739 177.584 0.082 0.000 1.087 1132 A CA -0.197 51.874 52.037 0.057 0.000 0.798 1132 A CB 0.121 19.146 19.000 0.042 0.000 1.033 1132 A HN 1.038 nan 8.150 nan 0.000 0.488 1133 D N 0.325 120.774 120.400 0.083 0.000 2.458 1133 D HA 0.073 4.713 4.640 0.000 0.000 0.243 1133 D C 0.715 177.088 176.300 0.121 0.000 1.146 1133 D CA 0.121 54.185 54.000 0.106 0.000 0.877 1133 D CB 0.121 40.974 40.800 0.087 0.000 1.176 1133 D HN 0.419 nan 8.370 nan 0.000 0.461 1134 F N 2.909 122.869 119.950 0.018 0.000 2.134 1134 F HA -0.130 4.397 4.527 0.000 0.000 0.299 1134 F C 1.886 177.693 175.800 0.012 0.000 1.097 1134 F CA 1.397 59.404 58.000 0.012 0.000 1.264 1134 F CB 0.132 39.136 39.000 0.008 0.000 1.001 1134 F HN 0.537 nan 8.300 nan 0.000 0.479 1135 E N -0.439 119.733 120.200 -0.046 0.000 2.051 1135 E HA -0.237 4.113 4.350 0.000 0.000 0.192 1135 E C 2.325 178.833 176.600 -0.153 0.000 0.991 1135 E CA 1.604 57.917 56.400 -0.146 0.000 0.799 1135 E CB -0.445 29.251 29.700 -0.007 0.000 0.748 1135 E HN 0.461 nan 8.360 nan 0.000 0.449 1136 C N 0.364 119.621 119.300 -0.072 0.000 2.413 1136 C HA -0.140 4.320 4.460 0.000 0.000 0.276 1136 C C 2.864 177.802 174.990 -0.086 0.000 1.236 1136 C CA 1.242 60.228 59.018 -0.053 0.000 1.735 1136 C CB -1.062 26.677 27.740 -0.001 0.000 2.031 1136 C HN 0.517 nan 8.230 nan 0.000 0.474 1137 T N 0.628 115.119 114.554 -0.104 0.000 2.684 1137 T HA -0.178 4.172 4.350 0.000 0.000 0.267 1137 T C 1.791 176.383 174.700 -0.179 0.000 1.036 1137 T CA 2.236 64.270 62.100 -0.110 0.000 1.148 1137 T CB -0.580 68.242 68.868 -0.076 0.000 0.863 1137 T HN 0.613 nan 8.240 nan 0.000 0.436 1138 T N 2.105 116.459 114.554 -0.334 0.000 2.652 1138 T HA -0.106 4.244 4.350 0.000 0.000 0.267 1138 T C 2.399 176.987 174.700 -0.187 0.000 1.039 1138 T CA 1.364 63.260 62.100 -0.339 0.000 1.153 1138 T CB -0.723 67.820 68.868 -0.543 0.000 0.863 1138 T HN 0.446 nan 8.240 nan 0.000 0.428 1139 A N 1.046 123.772 122.820 -0.156 0.000 1.917 1139 A HA -0.084 4.236 4.320 0.000 0.000 0.219 1139 A C 2.339 179.877 177.584 -0.076 0.000 1.182 1139 A CA 1.500 53.478 52.037 -0.097 0.000 0.633 1139 A CB -0.943 18.011 19.000 -0.076 0.000 0.819 1139 A HN 0.490 nan 8.150 nan 0.000 0.448 1140 L N -0.877 120.302 121.223 -0.073 0.000 2.027 1140 L HA -0.141 4.199 4.340 0.000 0.000 0.206 1140 L C 2.559 179.398 176.870 -0.052 0.000 1.074 1140 L CA 1.074 55.884 54.840 -0.051 0.000 0.745 1140 L CB -0.520 41.517 42.059 -0.037 0.000 0.898 1140 L HN 0.250 nan 8.230 nan 0.000 0.433 1141 V N -0.179 119.697 119.914 -0.063 0.000 2.343 1141 V HA -0.283 3.837 4.120 0.000 0.000 0.247 1141 V C 2.373 178.434 176.094 -0.056 0.000 1.051 1141 V CA 1.835 64.102 62.300 -0.055 0.000 1.036 1141 V CB -0.488 31.299 31.823 -0.060 0.000 0.654 1141 V HN 0.459 nan 8.190 nan 0.000 0.451 1142 E N 0.095 120.256 120.200 -0.065 0.000 2.106 1142 E HA -0.155 4.195 4.350 0.000 0.000 0.192 1142 E C 2.340 178.909 176.600 -0.052 0.000 0.984 1142 E CA 1.185 57.551 56.400 -0.057 0.000 0.806 1142 E CB -0.293 29.370 29.700 -0.061 0.000 0.750 1142 E HN 0.603 nan 8.360 nan 0.000 0.458 1143 A N 1.583 124.371 122.820 -0.053 0.000 1.902 1143 A HA -0.112 4.208 4.320 0.000 0.000 0.217 1143 A C 2.400 179.949 177.584 -0.058 0.000 1.181 1143 A CA 1.643 53.649 52.037 -0.052 0.000 0.623 1143 A CB -0.572 18.399 19.000 -0.048 0.000 0.818 1143 A HN 0.288 nan 8.150 nan 0.000 0.443 1144 A N -0.453 122.335 122.820 -0.053 0.000 1.933 1144 A HA -0.159 4.161 4.320 0.000 0.000 0.218 1144 A C 2.090 179.639 177.584 -0.058 0.000 1.175 1144 A CA 2.169 54.173 52.037 -0.055 0.000 0.628 1144 A CB -0.396 18.581 19.000 -0.039 0.000 0.814 1144 A HN 0.466 nan 8.150 nan 0.000 0.444 1145 K N 0.225 120.595 120.400 -0.051 0.000 2.057 1145 K HA -0.118 4.202 4.320 0.000 0.000 0.207 1145 K C 2.366 178.938 176.600 -0.048 0.000 1.049 1145 K CA 1.575 57.834 56.287 -0.046 0.000 0.931 1145 K CB -0.218 32.258 32.500 -0.040 0.000 0.714 1145 K HN 0.595 nan 8.250 nan 0.000 0.440 1146 S N 0.360 116.029 115.700 -0.052 0.000 2.428 1146 S HA -0.115 4.355 4.470 0.000 0.000 0.230 1146 S C 1.726 176.289 174.600 -0.063 0.000 1.014 1146 S CA 1.081 59.250 58.200 -0.051 0.000 0.957 1146 S CB -0.437 62.734 63.200 -0.047 0.000 0.784 1146 S HN 0.430 nan 8.310 nan 0.000 0.499 1147 I N -2.522 117.996 120.570 -0.088 0.000 3.956 1147 I HA 0.603 4.773 4.170 0.000 0.000 0.333 1147 I C 1.267 177.306 176.117 -0.130 0.000 1.302 1147 I CA 0.307 61.532 61.300 -0.125 0.000 1.122 1147 I CB -0.005 37.886 38.000 -0.183 0.000 1.013 1147 I HN 0.274 nan 8.210 nan 0.000 0.405 1148 G N 1.365 110.114 108.800 -0.084 0.000 2.147 1148 G HA2 -0.190 3.770 3.960 0.000 0.000 0.244 1148 G HA3 -0.190 3.770 3.960 0.000 0.000 0.244 1148 G C 0.411 175.297 174.900 -0.022 0.000 1.005 1148 G CA 0.038 45.109 45.100 -0.048 0.000 0.713 1148 G HN 0.996 nan 8.290 nan 0.000 0.515 1149 A N 0.265 123.063 122.820 -0.036 0.000 2.371 1149 A HA 0.723 5.043 4.320 0.000 0.000 0.257 1149 A C 1.056 178.654 177.584 0.023 0.000 1.089 1149 A CA 0.958 53.031 52.037 0.060 0.000 0.794 1149 A CB 0.354 19.411 19.000 0.095 0.000 1.029 1149 A HN 1.885 nan 8.150 nan 0.000 0.488 1150 T N 0.818 115.392 114.554 0.033 0.000 2.779 1150 T HA 0.474 4.824 4.350 0.000 0.000 0.296 1150 T C 0.053 174.688 174.700 -0.108 0.000 0.938 1150 T CA 0.102 62.175 62.100 -0.045 0.000 1.119 1150 T CB -0.186 68.668 68.868 -0.022 0.000 0.891 1150 T HN 0.535 nan 8.240 nan 0.000 0.526 1151 T N 4.747 119.169 114.554 -0.221 0.000 2.863 1151 T HA 0.427 4.777 4.350 0.000 0.000 0.285 1151 T C -0.801 173.663 174.700 -0.392 0.000 1.009 1151 T CA -0.752 61.232 62.100 -0.195 0.000 0.989 1151 T CB 0.906 69.720 68.868 -0.090 0.000 1.004 1151 T HN 0.728 nan 8.240 nan 0.000 0.455 1152 H N 1.040 120.124 119.070 0.024 0.000 2.489 1152 H HA 0.564 5.120 4.556 0.000 0.000 0.343 1152 H C -0.956 174.384 175.328 0.020 0.000 1.086 1152 H CA -0.571 55.497 56.048 0.033 0.000 1.198 1152 H CB 1.838 31.619 29.762 0.032 0.000 1.490 1152 H HN 0.250 nan 8.280 nan 0.000 0.504 1153 V N 2.442 122.429 119.914 0.122 0.000 2.409 1153 V HA 0.679 4.799 4.120 0.000 0.000 0.291 1153 V C 0.518 176.657 176.094 0.074 0.000 1.020 1153 V CA -0.213 62.130 62.300 0.071 0.000 0.848 1153 V CB 1.283 33.132 31.823 0.043 0.000 0.990 1153 V HN 1.107 nan 8.190 nan 0.000 0.430 1154 G N 3.308 112.139 108.800 0.052 0.000 2.360 1154 G HA2 0.388 4.348 3.960 0.000 0.000 0.276 1154 G HA3 0.388 4.348 3.960 0.000 0.000 0.276 1154 G C -1.470 173.436 174.900 0.011 0.000 1.256 1154 G CA -0.446 44.677 45.100 0.038 0.000 0.890 1154 G HN 0.483 nan 8.290 nan 0.000 0.486 1155 V N 0.743 120.653 119.914 -0.006 0.000 2.546 1155 V HA 0.636 4.756 4.120 0.000 0.000 0.284 1155 V C 0.309 176.356 176.094 -0.079 0.000 1.050 1155 V CA -0.072 62.205 62.300 -0.038 0.000 0.981 1155 V CB 1.340 33.139 31.823 -0.039 0.000 0.990 1155 V HN 0.757 nan 8.190 nan 0.000 0.474 1156 T N 3.698 118.193 114.554 -0.099 0.000 2.829 1156 T HA 0.640 4.990 4.350 0.000 0.000 0.280 1156 T C -0.055 174.523 174.700 -0.204 0.000 0.999 1156 T CA -0.266 61.754 62.100 -0.133 0.000 0.983 1156 T CB 1.582 70.405 68.868 -0.076 0.000 0.968 1156 T HN 0.910 nan 8.240 nan 0.000 0.446 1157 A N 2.402 125.041 122.820 -0.300 0.000 2.276 1157 A HA 0.611 4.931 4.320 0.000 0.000 0.300 1157 A C 0.371 177.896 177.584 -0.099 0.000 1.235 1157 A CA -0.434 51.385 52.037 -0.363 0.000 0.867 1157 A CB 0.376 18.962 19.000 -0.690 0.000 1.137 1157 A HN 0.633 nan 8.150 nan 0.000 0.527 1158 S N 2.109 117.763 115.700 -0.076 0.000 2.520 1158 S HA 0.528 4.998 4.470 0.000 0.000 0.324 1158 S C -0.104 174.506 174.600 0.016 0.000 1.069 1158 S CA -0.297 57.898 58.200 -0.008 0.000 1.121 1158 S CB 0.325 63.514 63.200 -0.018 0.000 0.971 1158 S HN 1.069 nan 8.310 nan 0.000 0.463 1159 S N 3.388 119.097 115.700 0.015 0.000 2.501 1159 S HA 0.387 4.857 4.470 0.000 0.000 0.301 1159 S C 0.367 174.946 174.600 -0.034 0.000 1.096 1159 S CA -0.613 57.573 58.200 -0.023 0.000 1.063 1159 S CB 1.314 64.434 63.200 -0.134 0.000 1.042 1159 S HN 0.677 nan 8.310 nan 0.000 0.494 1160 D N 2.031 122.419 120.400 -0.020 0.000 2.371 1160 D HA 0.103 4.743 4.640 0.000 0.000 0.221 1160 D C 0.746 177.030 176.300 -0.027 0.000 0.986 1160 D CA 0.886 54.882 54.000 -0.007 0.000 0.899 1160 D CB 0.169 40.983 40.800 0.023 0.000 0.902 1160 D HN 0.742 nan 8.370 nan 0.000 0.530 1161 T N -3.777 110.725 114.554 -0.086 0.000 2.907 1161 T HA 0.293 4.643 4.350 0.000 0.000 0.292 1161 T C 0.504 175.139 174.700 -0.110 0.000 1.043 1161 T CA -0.893 61.170 62.100 -0.062 0.000 1.003 1161 T CB 1.327 70.150 68.868 -0.075 0.000 1.084 1161 T HN -0.122 nan 8.240 nan 0.000 0.483 1162 F N 0.137 119.953 119.950 -0.224 0.000 2.335 1162 F HA 0.214 4.741 4.527 0.000 0.000 0.296 1162 F C 0.949 176.413 175.800 -0.559 0.000 1.091 1162 F CA 0.621 58.372 58.000 -0.415 0.000 1.399 1162 F CB -0.065 38.633 39.000 -0.504 0.000 1.067 1162 F HN 0.689 nan 8.300 nan 0.000 0.520 1163 Y N 0.744 121.002 120.300 -0.070 0.000 2.414 1163 Y HA 0.148 4.699 4.550 0.000 0.000 0.248 1163 Y C -0.423 175.300 175.900 -0.295 0.000 1.054 1163 Y CA 0.433 58.441 58.100 -0.152 0.000 1.156 1163 Y CB -1.901 36.558 38.460 -0.002 0.000 1.051 1163 Y HN -0.230 nan 8.280 nan 0.000 0.485 1164 P HA -0.107 nan 4.420 nan 0.000 0.217 1164 P C 1.438 178.472 177.300 -0.443 0.000 1.150 1164 P CA 2.224 65.189 63.100 -0.226 0.000 0.832 1164 P CB -0.235 31.390 31.700 -0.125 0.000 0.787 1165 G N -0.252 108.183 108.800 -0.609 0.000 2.534 1165 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 1165 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 1165 G C 1.316 175.779 174.900 -0.728 0.000 1.128 1165 G CA 0.220 44.706 45.100 -1.022 0.000 0.784 1165 G HN 0.370 nan 8.290 nan 0.000 0.542 1166 Q N -0.432 118.923 119.800 -0.741 0.000 2.189 1166 Q HA 0.204 4.544 4.340 0.000 0.000 0.221 1166 Q C -0.083 175.583 176.000 -0.556 0.000 0.848 1166 Q CA -0.324 54.799 55.803 -1.133 0.000 1.007 1166 Q CB 0.424 28.390 28.738 -1.286 0.000 1.116 1166 Q HN 0.532 nan 8.270 nan 0.000 0.481 1167 E N 1.640 121.636 120.200 -0.340 0.000 2.199 1167 E HA -0.246 4.104 4.350 0.000 0.000 0.208 1167 E C -0.870 175.550 176.600 -0.300 0.000 1.310 1167 E CA 0.223 56.470 56.400 -0.256 0.000 0.709 1167 E CB -0.338 29.363 29.700 0.002 0.000 1.127 1167 E HN 0.339 nan 8.360 nan 0.000 0.354 1168 R N 0.111 120.415 120.500 -0.326 0.000 2.297 1168 R HA 0.195 4.535 4.340 0.000 0.000 0.308 1168 R C 0.311 176.451 176.300 -0.268 0.000 1.029 1168 R CA -0.171 55.823 56.100 -0.176 0.000 0.929 1168 R CB 0.510 30.775 30.300 -0.057 0.000 1.046 1168 R HN 0.211 nan 8.270 nan 0.000 0.461 1169 Y N -0.449 119.881 120.300 0.051 0.000 2.458 1169 Y HA 0.038 4.588 4.550 0.000 0.000 0.254 1169 Y C 0.637 176.563 175.900 0.043 0.000 1.120 1169 Y CA -0.092 58.033 58.100 0.041 0.000 1.282 1169 Y CB 0.500 38.975 38.460 0.025 0.000 1.109 1169 Y HN 0.506 nan 8.280 nan 0.000 0.526 1170 D N 1.469 121.976 120.400 0.178 0.000 2.619 1170 D HA 0.145 4.785 4.640 0.000 0.000 0.224 1170 D C -0.023 176.333 176.300 0.093 0.000 1.133 1170 D CA 0.140 54.220 54.000 0.133 0.000 1.017 1170 D CB -0.142 40.737 40.800 0.133 0.000 1.077 1170 D HN 0.245 nan 8.370 nan 0.000 0.503 1171 T N -1.760 112.818 114.554 0.040 0.000 2.716 1171 T HA 0.160 4.510 4.350 0.000 0.000 0.286 1171 T C 0.932 175.631 174.700 -0.001 0.000 1.052 1171 T CA -0.821 61.252 62.100 -0.044 0.000 1.024 1171 T CB 0.316 69.133 68.868 -0.085 0.000 1.349 1171 T HN 0.143 nan 8.240 nan 0.000 0.525 1172 Y N 1.277 121.505 120.300 -0.119 0.000 2.165 1172 Y HA -0.123 4.427 4.550 0.000 0.000 0.286 1172 Y C 2.697 178.576 175.900 -0.036 0.000 1.155 1172 Y CA 2.545 60.601 58.100 -0.074 0.000 1.164 1172 Y CB -0.174 38.233 38.460 -0.087 0.000 0.978 1172 Y HN 0.726 nan 8.280 nan 0.000 0.513 1173 S N -1.150 114.450 115.700 -0.167 0.000 2.470 1173 S HA 0.196 4.666 4.470 0.000 0.000 0.222 1173 S C 1.752 176.292 174.600 -0.101 0.000 1.024 1173 S CA 0.509 58.581 58.200 -0.212 0.000 0.931 1173 S CB -0.184 62.987 63.200 -0.048 0.000 0.791 1173 S HN 0.953 nan 8.310 nan 0.000 0.513 1174 G N 2.055 110.838 108.800 -0.027 0.000 2.153 1174 G HA2 -0.307 3.654 3.960 0.000 0.000 0.252 1174 G HA3 -0.307 3.654 3.960 0.000 0.000 0.252 1174 G C -0.020 174.975 174.900 0.157 0.000 0.994 1174 G CA 0.470 45.606 45.100 0.059 0.000 0.698 1174 G HN 1.020 nan 8.290 nan 0.000 0.521 1175 R N -1.500 119.062 120.500 0.104 0.000 2.808 1175 R HA 0.783 5.123 4.340 0.000 0.000 0.272 1175 R C -1.367 174.958 176.300 0.042 0.000 0.995 1175 R CA -0.888 55.303 56.100 0.150 0.000 0.917 1175 R CB 1.949 32.309 30.300 0.099 0.000 1.217 1175 R HN 0.284 nan 8.270 nan 0.000 0.471 1176 V N 2.397 122.356 119.914 0.075 0.000 2.540 1176 V HA 0.268 4.388 4.120 0.000 0.000 0.302 1176 V C 0.158 176.319 176.094 0.112 0.000 1.035 1176 V CA -1.051 61.248 62.300 -0.002 0.000 0.873 1176 V CB 1.710 33.426 31.823 -0.178 0.000 0.992 1176 V HN 0.673 nan 8.190 nan 0.000 0.428 1177 V N 5.875 125.874 119.914 0.141 0.000 2.843 1177 V HA -0.028 4.092 4.120 0.000 0.000 0.305 1177 V C 1.962 178.166 176.094 0.182 0.000 1.120 1177 V CA 0.886 63.292 62.300 0.176 0.000 1.254 1177 V CB 0.674 32.634 31.823 0.229 0.000 0.901 1177 V HN 0.988 nan 8.190 nan 0.000 0.503 1178 R N 3.838 124.418 120.500 0.132 0.000 2.134 1178 R HA -0.283 4.057 4.340 0.000 0.000 0.248 1178 R C 1.954 178.302 176.300 0.082 0.000 1.143 1178 R CA 2.820 58.979 56.100 0.098 0.000 0.957 1178 R CB -0.640 29.704 30.300 0.074 0.000 0.867 1178 R HN 1.006 nan 8.270 nan 0.000 0.441 1179 H N -0.802 118.246 119.070 -0.036 0.000 2.390 1179 H HA -0.157 4.399 4.556 0.000 0.000 0.298 1179 H C 1.232 176.365 175.328 -0.325 0.000 1.106 1179 H CA 2.367 58.291 56.048 -0.206 0.000 1.297 1179 H CB -0.271 29.308 29.762 -0.305 0.000 1.375 1179 H HN 0.299 nan 8.280 nan 0.000 0.509 1180 F N -0.192 119.738 119.950 -0.034 0.000 2.727 1180 F HA 0.220 4.747 4.527 0.000 0.000 0.302 1180 F C 1.017 176.785 175.800 -0.053 0.000 1.097 1180 F CA -0.227 57.721 58.000 -0.086 0.000 1.330 1180 F CB 0.305 39.303 39.000 -0.002 0.000 1.084 1180 F HN -0.141 nan 8.300 nan 0.000 0.578 1181 K N 0.533 121.002 120.400 0.114 0.000 2.412 1181 K HA 0.257 4.577 4.320 0.000 0.000 0.284 1181 K C 1.133 177.761 176.600 0.046 0.000 1.046 1181 K CA 0.871 57.236 56.287 0.131 0.000 0.999 1181 K CB 0.227 32.799 32.500 0.120 0.000 0.941 1181 K HN 0.348 nan 8.250 nan 0.000 0.474 1182 G N 2.198 111.043 108.800 0.075 0.000 2.148 1182 G HA2 -0.340 3.620 3.960 0.000 0.000 0.254 1182 G HA3 -0.340 3.620 3.960 0.000 0.000 0.254 1182 G C 0.807 175.643 174.900 -0.108 0.000 0.981 1182 G CA 0.888 45.984 45.100 -0.007 0.000 0.670 1182 G HN 0.729 nan 8.290 nan 0.000 0.528 1183 S N -0.690 114.952 115.700 -0.096 0.000 2.387 1183 S HA 0.023 4.493 4.470 0.000 0.000 0.226 1183 S C 2.287 176.672 174.600 -0.360 0.000 1.026 1183 S CA 1.640 59.652 58.200 -0.313 0.000 0.972 1183 S CB -0.289 62.877 63.200 -0.058 0.000 0.814 1183 S HN 0.757 nan 8.310 nan 0.000 0.477 1184 M N 1.685 121.314 119.600 0.047 0.000 2.108 1184 M HA -0.125 4.355 4.480 0.000 0.000 0.261 1184 M C 2.349 178.670 176.300 0.035 0.000 1.066 1184 M CA 2.171 57.590 55.300 0.199 0.000 1.107 1184 M CB -0.314 32.459 32.600 0.289 0.000 1.356 1184 M HN 0.534 nan 8.290 nan 0.000 0.406 1185 E N -0.101 120.087 120.200 -0.021 0.000 2.110 1185 E HA -0.236 4.114 4.350 0.000 0.000 0.193 1185 E C 1.823 178.368 176.600 -0.092 0.000 0.988 1185 E CA 1.341 57.719 56.400 -0.035 0.000 0.804 1185 E CB -0.033 29.648 29.700 -0.033 0.000 0.745 1185 E HN 0.583 nan 8.360 nan 0.000 0.458 1186 E N -0.193 119.863 120.200 -0.239 0.000 2.047 1186 E HA -0.171 4.179 4.350 0.000 0.000 0.191 1186 E C 1.864 178.362 176.600 -0.169 0.000 0.987 1186 E CA 1.227 57.440 56.400 -0.312 0.000 0.799 1186 E CB -0.294 29.070 29.700 -0.559 0.000 0.752 1186 E HN 0.496 nan 8.360 nan 0.000 0.449 1187 W N 1.390 122.683 121.300 -0.012 0.000 2.338 1187 W HA -0.199 4.461 4.660 0.000 0.000 0.304 1187 W C 2.588 179.068 176.519 -0.064 0.000 1.212 1187 W CA 0.284 57.598 57.345 -0.053 0.000 1.264 1187 W CB -0.333 29.056 29.460 -0.117 0.000 1.142 1187 W HN 0.199 nan 8.180 nan 0.000 0.512 1188 Q N 0.539 120.425 119.800 0.142 0.000 2.045 1188 Q HA -0.233 4.107 4.340 0.000 0.000 0.206 1188 Q C 2.483 178.519 176.000 0.061 0.000 0.991 1188 Q CA 2.399 58.244 55.803 0.070 0.000 0.851 1188 Q CB -0.552 28.211 28.738 0.041 0.000 0.911 1188 Q HN 0.296 nan 8.270 nan 0.000 0.418 1189 A N -0.079 122.766 122.820 0.042 0.000 2.015 1189 A HA -0.132 4.188 4.320 0.000 0.000 0.219 1189 A C 1.802 179.415 177.584 0.049 0.000 1.163 1189 A CA 1.194 53.249 52.037 0.030 0.000 0.646 1189 A CB -0.348 18.653 19.000 0.003 0.000 0.806 1189 A HN 0.387 nan 8.150 nan 0.000 0.448 1190 M N -1.197 118.453 119.600 0.084 0.000 2.618 1190 M HA 0.146 4.626 4.480 0.000 0.000 0.240 1190 M C 1.348 177.700 176.300 0.086 0.000 1.123 1190 M CA 0.777 56.138 55.300 0.102 0.000 1.060 1190 M CB 0.162 32.870 32.600 0.179 0.000 1.535 1190 M HN 0.626 nan 8.290 nan 0.000 0.507 1191 G N 0.351 109.196 108.800 0.075 0.000 2.176 1191 G HA2 -0.209 3.751 3.960 0.000 0.000 0.253 1191 G HA3 -0.209 3.751 3.960 0.000 0.000 0.253 1191 G C 0.115 175.042 174.900 0.045 0.000 0.979 1191 G CA -0.167 44.971 45.100 0.063 0.000 0.641 1191 G HN 0.306 nan 8.290 nan 0.000 0.530 1192 V N 1.826 121.763 119.914 0.038 0.000 2.673 1192 V HA 0.189 4.309 4.120 0.000 0.000 0.303 1192 V C 1.866 177.915 176.094 -0.074 0.000 1.046 1192 V CA 1.216 63.495 62.300 -0.034 0.000 1.126 1192 V CB 1.221 33.004 31.823 -0.067 0.000 0.934 1192 V HN 0.400 nan 8.190 nan 0.000 0.487 1193 M N 3.156 122.696 119.600 -0.101 0.000 2.248 1193 M HA 0.087 4.567 4.480 0.000 0.000 0.265 1193 M C 0.677 176.876 176.300 -0.169 0.000 1.079 1193 M CA 1.131 56.355 55.300 -0.126 0.000 1.150 1193 M CB 0.026 32.570 32.600 -0.094 0.000 1.366 1193 M HN 0.966 nan 8.290 nan 0.000 0.433 1194 N N -1.752 116.829 118.700 -0.198 0.000 3.116 1194 N HA 0.170 4.910 4.740 0.000 0.000 0.244 1194 N C -1.955 173.404 175.510 -0.250 0.000 1.485 1194 N CA -0.681 52.258 53.050 -0.184 0.000 0.884 1194 N CB 1.149 39.581 38.487 -0.091 0.000 1.415 1194 N HN 0.020 nan 8.380 nan 0.000 0.524 1195 Y N -0.438 119.808 120.300 -0.090 0.000 2.377 1195 Y HA 0.441 4.991 4.550 0.000 0.000 0.339 1195 Y C 0.197 176.041 175.900 -0.093 0.000 1.011 1195 Y CA -0.413 57.620 58.100 -0.112 0.000 1.093 1195 Y CB 1.755 40.132 38.460 -0.139 0.000 1.201 1195 Y HN 0.752 nan 8.280 nan 0.000 0.455 1196 E N 0.481 120.740 120.200 0.098 0.000 2.433 1196 E HA 0.487 4.837 4.350 0.000 0.000 0.264 1196 E C -0.979 175.641 176.600 0.033 0.000 0.960 1196 E CA -0.829 55.601 56.400 0.050 0.000 0.866 1196 E CB 1.164 30.883 29.700 0.031 0.000 1.615 1196 E HN 0.542 nan 8.360 nan 0.000 0.442 1197 M N -0.475 119.140 119.600 0.025 0.000 2.347 1197 M HA 0.348 4.828 4.480 0.000 0.000 0.324 1197 M C -0.137 176.170 176.300 0.010 0.000 1.028 1197 M CA 0.239 55.548 55.300 0.015 0.000 0.988 1197 M CB 0.632 33.245 32.600 0.022 0.000 1.528 1197 M HN 0.519 nan 8.290 nan 0.000 0.550 1198 E N -0.851 119.353 120.200 0.008 0.000 2.535 1198 E HA 0.065 4.415 4.350 0.000 0.000 0.216 1198 E C 1.792 178.386 176.600 -0.010 0.000 0.845 1198 E CA 0.478 56.879 56.400 0.001 0.000 1.306 1198 E CB 0.472 30.174 29.700 0.004 0.000 1.291 1198 E HN 0.307 nan 8.360 nan 0.000 0.635 1199 S N 0.635 116.331 115.700 -0.007 0.000 2.402 1199 S HA -0.031 4.439 4.470 0.000 0.000 0.229 1199 S C 2.197 176.789 174.600 -0.014 0.000 1.021 1199 S CA 0.804 58.996 58.200 -0.013 0.000 0.974 1199 S CB -0.164 63.030 63.200 -0.009 0.000 0.800 1199 S HN 0.221 nan 8.310 nan 0.000 0.484 1200 A N 1.983 124.799 122.820 -0.006 0.000 1.883 1200 A HA -0.056 4.264 4.320 0.000 0.000 0.217 1200 A C 2.441 180.029 177.584 0.007 0.000 1.186 1200 A CA 2.201 54.243 52.037 0.009 0.000 0.624 1200 A CB -1.710 17.303 19.000 0.021 0.000 0.822 1200 A HN 0.555 nan 8.150 nan 0.000 0.444 1201 T N -0.011 114.540 114.554 -0.006 0.000 2.701 1201 T HA -0.122 4.228 4.350 0.000 0.000 0.263 1201 T C 1.878 176.503 174.700 -0.124 0.000 1.040 1201 T CA 1.502 63.584 62.100 -0.030 0.000 1.147 1201 T CB -0.442 68.418 68.868 -0.014 0.000 0.865 1201 T HN 0.324 nan 8.240 nan 0.000 0.426 1202 L N 1.125 122.278 121.223 -0.117 0.000 1.989 1202 L HA -0.031 4.309 4.340 0.000 0.000 0.211 1202 L C 2.192 178.968 176.870 -0.156 0.000 1.071 1202 L CA 1.743 56.480 54.840 -0.172 0.000 0.749 1202 L CB -0.746 41.246 42.059 -0.111 0.000 0.890 1202 L HN 0.257 nan 8.230 nan 0.000 0.431 1203 L N -1.482 119.699 121.223 -0.071 0.000 2.093 1203 L HA -0.161 4.179 4.340 0.000 0.000 0.208 1203 L C 2.324 179.193 176.870 -0.002 0.000 1.085 1203 L CA 1.518 56.345 54.840 -0.021 0.000 0.755 1203 L CB -1.142 40.926 42.059 0.016 0.000 0.904 1203 L HN 0.299 nan 8.230 nan 0.000 0.435 1204 T N 0.676 115.225 114.554 -0.009 0.000 2.737 1204 T HA -0.212 4.138 4.350 0.000 0.000 0.265 1204 T C 1.871 176.479 174.700 -0.153 0.000 1.038 1204 T CA 1.919 64.032 62.100 0.021 0.000 1.144 1204 T CB -0.235 68.670 68.868 0.061 0.000 0.866 1204 T HN 0.445 nan 8.240 nan 0.000 0.434 1205 M N 0.299 119.676 119.600 -0.371 0.000 2.229 1205 M HA -0.006 4.474 4.480 0.000 0.000 0.264 1205 M C 2.212 178.253 176.300 -0.431 0.000 1.063 1205 M CA 1.488 56.337 55.300 -0.752 0.000 1.114 1205 M CB -0.986 30.685 32.600 -1.549 0.000 1.387 1205 M HN 0.178 nan 8.290 nan 0.000 0.420 1206 C N 1.404 120.535 119.300 -0.281 0.000 2.500 1206 C HA 0.168 4.628 4.460 0.000 0.000 0.279 1206 C C 3.268 178.243 174.990 -0.024 0.000 1.288 1206 C CA 0.936 59.870 59.018 -0.140 0.000 1.710 1206 C CB -1.232 26.456 27.740 -0.086 0.000 2.052 1206 C HN 0.764 nan 8.230 nan 0.000 0.488 1207 A N 1.117 123.958 122.820 0.035 0.000 2.024 1207 A HA -0.146 4.174 4.320 0.000 0.000 0.220 1207 A C 2.147 179.834 177.584 0.172 0.000 1.164 1207 A CA 2.201 54.333 52.037 0.158 0.000 0.643 1207 A CB -0.598 18.576 19.000 0.289 0.000 0.806 1207 A HN 0.727 nan 8.150 nan 0.000 0.451 1208 S N -2.045 113.639 115.700 -0.028 0.000 2.556 1208 S HA 0.173 4.643 4.470 0.000 0.000 0.216 1208 S C 0.984 175.547 174.600 -0.063 0.000 0.970 1208 S CA 0.246 58.345 58.200 -0.168 0.000 0.912 1208 S CB 0.100 62.997 63.200 -0.504 0.000 0.790 1208 S HN 0.635 nan 8.310 nan 0.000 0.504 1209 Q N 0.233 120.018 119.800 -0.026 0.000 2.118 1209 Q HA 0.343 4.683 4.340 0.000 0.000 0.219 1209 Q C 0.742 176.761 176.000 0.033 0.000 0.794 1209 Q CA 0.091 55.895 55.803 0.001 0.000 1.035 1209 Q CB 1.060 29.786 28.738 -0.021 0.000 1.177 1209 Q HN 0.650 nan 8.270 nan 0.000 0.478 1210 G N 1.478 110.308 108.800 0.050 0.000 2.153 1210 G HA2 -0.275 3.685 3.960 0.000 0.000 0.252 1210 G HA3 -0.275 3.685 3.960 0.000 0.000 0.252 1210 G C -0.056 174.889 174.900 0.075 0.000 0.994 1210 G CA 0.188 45.326 45.100 0.063 0.000 0.698 1210 G HN 0.259 nan 8.290 nan 0.000 0.521 1211 L N -0.189 121.084 121.223 0.084 0.000 2.322 1211 L HA 0.601 4.941 4.340 0.000 0.000 0.279 1211 L C 1.005 177.957 176.870 0.137 0.000 1.036 1211 L CA -1.052 53.871 54.840 0.138 0.000 0.807 1211 L CB 1.246 43.420 42.059 0.193 0.000 1.226 1211 L HN 0.049 nan 8.230 nan 0.000 0.433 1212 R N 2.047 122.639 120.500 0.153 0.000 2.297 1212 R HA 0.734 5.074 4.340 0.000 0.000 0.308 1212 R C -0.644 175.758 176.300 0.171 0.000 1.029 1212 R CA -0.416 55.759 56.100 0.125 0.000 0.929 1212 R CB 1.513 31.861 30.300 0.081 0.000 1.046 1212 R HN 0.725 nan 8.270 nan 0.000 0.461 1213 A N 1.536 124.431 122.820 0.126 0.000 2.475 1213 A HA 0.809 5.129 4.320 0.000 0.000 0.301 1213 A C -0.729 176.899 177.584 0.075 0.000 1.059 1213 A CA -0.639 51.473 52.037 0.126 0.000 0.710 1213 A CB 2.216 21.268 19.000 0.087 0.000 1.288 1213 A HN 0.759 nan 8.150 nan 0.000 0.408 1214 G N 0.444 109.284 108.800 0.067 0.000 2.642 1214 G HA2 0.643 4.603 3.960 0.000 0.000 0.293 1214 G HA3 0.643 4.603 3.960 0.000 0.000 0.293 1214 G C -1.204 173.716 174.900 0.034 0.000 1.341 1214 G CA -0.498 44.624 45.100 0.036 0.000 0.916 1214 G HN 0.573 nan 8.290 nan 0.000 0.474 1215 M N 1.159 120.771 119.600 0.020 0.000 2.326 1215 M HA 0.548 5.028 4.480 0.000 0.000 0.292 1215 M C -1.603 174.705 176.300 0.013 0.000 1.081 1215 M CA -0.762 54.549 55.300 0.018 0.000 0.919 1215 M CB 1.875 34.483 32.600 0.013 0.000 1.634 1215 M HN 0.478 nan 8.290 nan 0.000 0.451 1216 V N 3.058 122.982 119.914 0.015 0.000 2.888 1216 V HA 0.988 5.108 4.120 0.000 0.000 0.309 1216 V C -1.607 174.498 176.094 0.019 0.000 1.114 1216 V CA -0.247 62.062 62.300 0.015 0.000 0.940 1216 V CB 2.038 33.867 31.823 0.011 0.000 1.021 1216 V HN 1.008 nan 8.190 nan 0.000 0.426 1217 A N 3.799 126.632 122.820 0.022 0.000 2.549 1217 A HA 0.912 5.232 4.320 0.000 0.000 0.297 1217 A C -0.241 177.361 177.584 0.029 0.000 1.061 1217 A CA -0.133 51.917 52.037 0.023 0.000 0.690 1217 A CB 1.864 20.874 19.000 0.018 0.000 1.287 1217 A HN 1.605 nan 8.150 nan 0.000 0.402 1218 G N 0.072 108.888 108.800 0.028 0.000 2.356 1218 G HA2 0.524 4.484 3.960 0.000 0.000 0.298 1218 G HA3 0.524 4.484 3.960 0.000 0.000 0.298 1218 G C -0.466 174.444 174.900 0.017 0.000 1.145 1218 G CA -0.355 44.762 45.100 0.028 0.000 0.850 1218 G HN 0.931 nan 8.290 nan 0.000 0.487 1219 V N 3.386 123.308 119.914 0.013 0.000 2.455 1219 V HA 0.108 4.228 4.120 0.000 0.000 0.273 1219 V C 1.273 177.366 176.094 -0.003 0.000 1.045 1219 V CA 0.070 62.371 62.300 0.001 0.000 0.976 1219 V CB 0.665 32.483 31.823 -0.008 0.000 0.993 1219 V HN 0.775 nan 8.190 nan 0.000 0.475 1220 I N 3.450 124.022 120.570 0.002 0.000 3.939 1220 I HA 0.469 4.639 4.170 0.000 0.000 0.313 1220 I C 0.376 176.496 176.117 0.005 0.000 1.274 1220 I CA 0.508 61.810 61.300 0.004 0.000 1.301 1220 I CB 0.829 38.836 38.000 0.011 0.000 1.105 1220 I HN 0.410 nan 8.210 nan 0.000 0.427 1221 V N 1.102 121.019 119.914 0.005 0.000 3.087 1221 V HA 0.451 4.571 4.120 0.000 0.000 0.306 1221 V C -1.687 174.403 176.094 -0.008 0.000 1.187 1221 V CA -0.646 61.657 62.300 0.004 0.000 0.999 1221 V CB 2.399 34.232 31.823 0.018 0.000 1.049 1221 V HN 0.338 nan 8.190 nan 0.000 0.431 1222 N N 3.951 122.646 118.700 -0.009 0.000 2.446 1222 N HA 0.349 5.089 4.740 0.000 0.000 0.265 1222 N C 0.646 176.155 175.510 -0.003 0.000 0.975 1222 N CA -0.607 52.432 53.050 -0.018 0.000 0.928 1222 N CB 1.592 40.062 38.487 -0.029 0.000 1.160 1222 N HN 0.559 nan 8.380 nan 0.000 0.495 1223 R N 0.731 121.234 120.500 0.004 0.000 2.241 1223 R HA -0.066 4.274 4.340 0.000 0.000 0.224 1223 R C 1.419 177.736 176.300 0.028 0.000 1.101 1223 R CA 0.990 57.105 56.100 0.025 0.000 0.995 1223 R CB -0.804 29.530 30.300 0.058 0.000 0.870 1223 R HN 0.649 nan 8.270 nan 0.000 0.463 1224 T N -1.691 112.871 114.554 0.013 0.000 3.148 1224 T HA 0.006 4.356 4.350 0.000 0.000 0.253 1224 T C 1.328 176.037 174.700 0.015 0.000 1.134 1224 T CA 0.368 62.478 62.100 0.016 0.000 1.051 1224 T CB 0.150 69.022 68.868 0.007 0.000 0.959 1224 T HN 0.348 nan 8.240 nan 0.000 0.525 1225 Q N -0.789 119.020 119.800 0.015 0.000 2.215 1225 Q HA 0.359 4.699 4.340 0.000 0.000 0.257 1225 Q C 0.225 176.238 176.000 0.022 0.000 0.792 1225 Q CA -0.165 55.648 55.803 0.017 0.000 0.958 1225 Q CB 0.827 29.572 28.738 0.012 0.000 1.158 1225 Q HN 0.485 nan 8.270 nan 0.000 0.490 1226 Q N -0.308 119.507 119.800 0.025 0.000 2.435 1226 Q HA 0.284 4.624 4.340 0.000 0.000 0.282 1226 Q C -0.446 175.573 176.000 0.031 0.000 1.020 1226 Q CA -0.213 55.608 55.803 0.031 0.000 0.820 1226 Q CB 2.778 31.533 28.738 0.028 0.000 1.436 1226 Q HN 0.052 nan 8.270 nan 0.000 0.395 1227 E N 0.787 121.012 120.200 0.041 0.000 2.038 1227 E HA 0.104 4.454 4.350 0.000 0.000 0.190 1227 E C 0.162 176.781 176.600 0.031 0.000 0.967 1227 E CA 0.437 56.852 56.400 0.025 0.000 0.816 1227 E CB 0.498 30.233 29.700 0.059 0.000 0.784 1227 E HN 0.362 nan 8.360 nan 0.000 0.456 1228 I N 3.338 123.958 120.570 0.083 0.000 2.371 1228 I HA 0.156 4.326 4.170 0.000 0.000 0.290 1228 I C -1.907 174.259 176.117 0.082 0.000 1.028 1228 I CA -2.152 59.219 61.300 0.120 0.000 1.345 1228 I CB 0.153 38.236 38.000 0.140 0.000 1.407 1228 I HN -0.050 nan 8.210 nan 0.000 0.501 1235 K N 0.781 121.164 120.400 -0.028 0.000 2.211 1235 K HA -0.020 4.300 4.320 0.000 0.000 0.203 1235 K C 1.556 178.141 176.600 -0.024 0.000 1.050 1235 K CA 1.508 57.781 56.287 -0.023 0.000 0.945 1235 K CB 0.078 32.567 32.500 -0.019 0.000 0.732 1235 K HN 0.514 nan 8.250 nan 0.000 0.451 1236 Q N -0.619 119.156 119.800 -0.041 0.000 2.378 1236 Q HA -0.054 4.286 4.340 0.000 0.000 0.205 1236 Q C 1.423 177.361 176.000 -0.104 0.000 0.954 1236 Q CA 1.064 56.835 55.803 -0.053 0.000 0.901 1236 Q CB 0.414 29.108 28.738 -0.074 0.000 0.981 1236 Q HN 0.323 nan 8.270 nan 0.000 0.483 1237 T N 1.095 115.586 114.554 -0.104 0.000 2.770 1237 T HA -0.161 4.189 4.350 0.000 0.000 0.263 1237 T C 1.589 176.285 174.700 -0.006 0.000 1.039 1237 T CA 1.591 63.628 62.100 -0.105 0.000 1.142 1237 T CB -0.075 68.751 68.868 -0.071 0.000 0.868 1237 T HN 0.543 nan 8.240 nan 0.000 0.435 1238 E N 0.825 121.026 120.200 0.001 0.000 2.208 1238 E HA 0.024 4.374 4.350 0.000 0.000 0.193 1238 E C 2.240 178.861 176.600 0.034 0.000 0.988 1238 E CA 0.946 57.357 56.400 0.018 0.000 0.828 1238 E CB -0.308 29.393 29.700 0.002 0.000 0.763 1238 E HN 0.165 nan 8.360 nan 0.000 0.478 1239 S N -0.113 115.610 115.700 0.039 0.000 2.399 1239 S HA -0.169 4.301 4.470 0.000 0.000 0.231 1239 S C 1.692 176.366 174.600 0.124 0.000 1.022 1239 S CA 1.036 59.273 58.200 0.061 0.000 0.983 1239 S CB -0.388 62.847 63.200 0.059 0.000 0.803 1239 S HN 0.466 nan 8.310 nan 0.000 0.480 1240 H N 0.069 119.131 119.070 -0.013 0.000 2.299 1240 H HA -0.025 4.531 4.556 0.000 0.000 0.302 1240 H C 2.481 177.802 175.328 -0.012 0.000 1.078 1240 H CA 1.106 57.147 56.048 -0.011 0.000 1.323 1240 H CB -0.167 29.591 29.762 -0.007 0.000 1.381 1240 H HN 0.468 nan 8.280 nan 0.000 0.498 1241 A N 0.590 123.487 122.820 0.128 0.000 1.902 1241 A HA -0.139 4.181 4.320 0.000 0.000 0.217 1241 A C 2.680 180.280 177.584 0.026 0.000 1.181 1241 A CA 1.538 53.610 52.037 0.058 0.000 0.623 1241 A CB -0.865 18.165 19.000 0.048 0.000 0.818 1241 A HN 0.208 nan 8.150 nan 0.000 0.443 1242 V N -0.157 119.770 119.914 0.023 0.000 2.295 1242 V HA -0.277 3.843 4.120 0.000 0.000 0.246 1242 V C 2.513 178.602 176.094 -0.008 0.000 1.049 1242 V CA 2.469 64.770 62.300 0.002 0.000 1.024 1242 V CB -0.656 31.163 31.823 -0.007 0.000 0.648 1242 V HN 0.591 nan 8.190 nan 0.000 0.447 1243 K N -0.272 120.122 120.400 -0.009 0.000 2.063 1243 K HA -0.164 4.156 4.320 0.000 0.000 0.208 1243 K C 1.928 178.504 176.600 -0.040 0.000 1.048 1243 K CA 1.717 57.986 56.287 -0.032 0.000 0.928 1243 K CB -0.315 32.154 32.500 -0.052 0.000 0.713 1243 K HN 0.419 nan 8.250 nan 0.000 0.442 1244 I N -0.495 120.052 120.570 -0.038 0.000 2.252 1244 I HA -0.255 3.915 4.170 0.000 0.000 0.245 1244 I C 2.161 178.262 176.117 -0.027 0.000 1.102 1244 I CA 0.813 62.090 61.300 -0.039 0.000 1.385 1244 I CB -0.177 37.804 38.000 -0.031 0.000 1.064 1244 I HN 0.026 nan 8.210 nan 0.000 0.414 1245 V N 0.289 120.194 119.914 -0.016 0.000 2.427 1245 V HA -0.200 3.920 4.120 0.000 0.000 0.248 1245 V C 2.358 178.443 176.094 -0.016 0.000 1.051 1245 V CA 1.599 63.892 62.300 -0.011 0.000 1.048 1245 V CB 0.158 31.980 31.823 -0.001 0.000 0.666 1245 V HN 0.209 nan 8.190 nan 0.000 0.456 1246 V N 0.045 119.948 119.914 -0.019 0.000 2.358 1246 V HA -0.197 3.923 4.120 0.000 0.000 0.246 1246 V C 2.524 178.604 176.094 -0.025 0.000 1.047 1246 V CA 2.249 64.537 62.300 -0.021 0.000 1.035 1246 V CB -0.618 31.191 31.823 -0.023 0.000 0.658 1246 V HN 0.664 nan 8.190 nan 0.000 0.452 1247 E N 0.765 120.948 120.200 -0.030 0.000 2.106 1247 E HA -0.133 4.217 4.350 0.000 0.000 0.192 1247 E C 2.079 178.659 176.600 -0.033 0.000 0.984 1247 E CA 1.530 57.910 56.400 -0.033 0.000 0.806 1247 E CB -0.411 29.264 29.700 -0.041 0.000 0.750 1247 E HN 0.506 nan 8.360 nan 0.000 0.458 1248 A N 0.925 123.725 122.820 -0.033 0.000 1.873 1248 A HA -0.012 4.308 4.320 0.000 0.000 0.215 1248 A C 2.483 180.048 177.584 -0.031 0.000 1.186 1248 A CA 2.022 54.038 52.037 -0.035 0.000 0.616 1248 A CB -1.134 17.847 19.000 -0.033 0.000 0.823 1248 A HN 0.382 nan 8.150 nan 0.000 0.442 1249 A N -0.275 122.529 122.820 -0.026 0.000 1.892 1249 A HA -0.258 4.062 4.320 0.000 0.000 0.218 1249 A C 2.223 179.791 177.584 -0.026 0.000 1.188 1249 A CA 2.027 54.049 52.037 -0.026 0.000 0.631 1249 A CB -0.559 18.427 19.000 -0.022 0.000 0.822 1249 A HN 0.534 nan 8.150 nan 0.000 0.447 1250 R N -0.867 119.618 120.500 -0.025 0.000 2.103 1250 R HA -0.148 4.192 4.340 0.000 0.000 0.242 1250 R C 2.338 178.624 176.300 -0.024 0.000 1.142 1250 R CA 1.991 58.077 56.100 -0.023 0.000 0.960 1250 R CB -0.200 30.086 30.300 -0.023 0.000 0.858 1250 R HN 0.542 nan 8.270 nan 0.000 0.439 1251 R N -0.419 120.064 120.500 -0.028 0.000 2.236 1251 R HA 0.027 4.367 4.340 0.000 0.000 0.208 1251 R C 1.425 177.708 176.300 -0.029 0.000 1.036 1251 R CA 0.619 56.701 56.100 -0.030 0.000 1.001 1251 R CB 0.183 30.461 30.300 -0.037 0.000 0.896 1251 R HN 0.209 nan 8.270 nan 0.000 0.464 1252 L N 0.341 121.546 121.223 -0.029 0.000 2.607 1252 L HA 0.197 4.537 4.340 0.000 0.000 0.228 1252 L C 0.435 177.290 176.870 -0.025 0.000 1.123 1252 L CA -0.191 54.633 54.840 -0.027 0.000 0.890 1252 L CB 0.137 42.178 42.059 -0.030 0.000 1.103 1252 L HN 0.062 nan 8.230 nan 0.000 0.468 1253 L N 0.000 121.209 121.223 -0.024 0.000 2.949 1253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1253 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 1253 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 1253 L HN 0.000 nan 8.230 nan 0.000 0.502