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_H 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 0.000 174.595 174.600 -0.008 0.000 1.055 1004 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 1004 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 1005 D N 1.591 121.991 120.400 -0.000 0.000 2.333 1005 D HA 0.153 4.793 4.640 0.000 0.000 0.208 1005 D C 0.947 177.261 176.300 0.023 0.000 0.984 1005 D CA 1.261 55.268 54.000 0.011 0.000 0.873 1005 D CB 0.527 41.334 40.800 0.012 0.000 0.935 1005 D HN 0.581 nan 8.370 nan 0.000 0.521 1006 V N -2.203 117.721 119.914 0.016 0.000 2.914 1006 V HA 0.380 4.500 4.120 0.000 0.000 0.314 1006 V C 0.770 176.880 176.094 0.027 0.000 1.084 1006 V CA -1.024 61.299 62.300 0.038 0.000 0.963 1006 V CB 1.805 33.645 31.823 0.028 0.000 1.025 1006 V HN -0.163 nan 8.190 nan 0.000 0.432 1007 F N 1.487 121.364 119.950 -0.121 0.000 2.206 1007 F HA 0.067 4.594 4.527 0.000 0.000 0.298 1007 F C 1.837 177.406 175.800 -0.386 0.000 1.090 1007 F CA 2.361 60.200 58.000 -0.268 0.000 1.323 1007 F CB -0.084 38.711 39.000 -0.342 0.000 1.028 1007 F HN 0.839 nan 8.300 nan 0.000 0.492 1008 H N -1.429 117.525 119.070 -0.194 0.000 2.481 1008 H HA 0.238 4.794 4.556 0.000 0.000 0.291 1008 H C 2.051 177.258 175.328 -0.201 0.000 1.009 1008 H CA 0.883 56.773 56.048 -0.264 0.000 1.282 1008 H CB -0.088 29.559 29.762 -0.192 0.000 1.457 1008 H HN 0.107 nan 8.280 nan 0.000 0.525 1009 L N -0.023 121.150 121.223 -0.083 0.000 2.395 1009 L HA 0.115 4.455 4.340 0.000 0.000 0.218 1009 L C 0.944 177.879 176.870 0.108 0.000 1.130 1009 L CA 0.613 55.450 54.840 -0.005 0.000 0.826 1009 L CB -0.392 41.634 42.059 -0.055 0.000 0.941 1009 L HN 0.514 nan 8.230 nan 0.000 0.451 1010 G N 1.589 110.354 108.800 -0.058 0.000 2.350 1010 G HA2 -0.270 3.690 3.960 0.000 0.000 0.298 1010 G HA3 -0.270 3.690 3.960 0.000 0.000 0.298 1010 G C -0.236 174.696 174.900 0.055 0.000 1.037 1010 G CA 0.196 45.253 45.100 -0.072 0.000 1.074 1010 G HN 0.265 nan 8.290 nan 0.000 0.511 1011 L N -0.533 120.703 121.223 0.021 0.000 2.309 1011 L HA 0.893 5.233 4.340 0.000 0.000 0.261 1011 L C 0.683 177.558 176.870 0.009 0.000 1.021 1011 L CA -0.639 54.215 54.840 0.024 0.000 0.823 1011 L CB 2.462 44.538 42.059 0.029 0.000 1.366 1011 L HN 0.388 nan 8.230 nan 0.000 0.423 1012 T N -3.309 111.249 114.554 0.007 0.000 2.932 1012 T HA 0.317 4.667 4.350 0.000 0.000 0.289 1012 T C 0.529 175.232 174.700 0.005 0.000 1.039 1012 T CA -0.787 61.316 62.100 0.004 0.000 1.024 1012 T CB 2.165 71.033 68.868 0.000 0.000 1.090 1012 T HN 0.607 nan 8.240 nan 0.000 0.496 1013 K N 1.099 121.502 120.400 0.006 0.000 2.074 1013 K HA -0.189 4.131 4.320 0.000 0.000 0.209 1013 K C 2.165 178.766 176.600 0.001 0.000 1.048 1013 K CA 1.721 58.011 56.287 0.005 0.000 0.926 1013 K CB -0.273 32.231 32.500 0.006 0.000 0.713 1013 K HN 0.629 nan 8.250 nan 0.000 0.444 1014 N N 0.757 119.456 118.700 -0.001 0.000 2.094 1014 N HA -0.184 4.556 4.740 0.000 0.000 0.191 1014 N C 1.068 176.574 175.510 -0.006 0.000 1.023 1014 N CA 1.620 54.668 53.050 -0.004 0.000 0.857 1014 N CB -0.221 38.263 38.487 -0.005 0.000 1.013 1014 N HN 0.299 nan 8.380 nan 0.000 0.426 1015 D N 0.634 121.030 120.400 -0.007 0.000 2.221 1015 D HA -0.132 4.508 4.640 0.000 0.000 0.204 1015 D C 1.805 178.100 176.300 -0.008 0.000 0.982 1015 D CA 0.575 54.568 54.000 -0.011 0.000 0.857 1015 D CB -0.030 40.764 40.800 -0.010 0.000 0.934 1015 D HN 0.217 nan 8.370 nan 0.000 0.475 1016 L N 0.570 121.790 121.223 -0.004 0.000 2.313 1016 L HA -0.009 4.331 4.340 0.000 0.000 0.214 1016 L C 0.744 177.611 176.870 -0.006 0.000 1.119 1016 L CA 0.627 55.465 54.840 -0.003 0.000 0.809 1016 L CB -0.305 41.752 42.059 -0.005 0.000 0.933 1016 L HN 0.036 nan 8.230 nan 0.000 0.449 1017 Q N -0.392 119.404 119.800 -0.006 0.000 2.434 1017 Q HA -0.294 4.046 4.340 0.000 0.000 0.299 1017 Q C 1.109 177.104 176.000 -0.008 0.000 1.286 1017 Q CA 0.489 56.288 55.803 -0.006 0.000 0.872 1017 Q CB -2.528 26.207 28.738 -0.005 0.000 1.193 1017 Q HN 0.610 nan 8.270 nan 0.000 0.466 1018 G N -1.627 107.167 108.800 -0.009 0.000 2.176 1018 G HA2 -0.243 3.717 3.960 0.000 0.000 0.253 1018 G HA3 -0.243 3.717 3.960 0.000 0.000 0.253 1018 G C 0.341 175.230 174.900 -0.019 0.000 0.979 1018 G CA 0.232 45.325 45.100 -0.012 0.000 0.641 1018 G HN 1.254 nan 8.290 nan 0.000 0.530 1019 A N 0.262 123.069 122.820 -0.022 0.000 2.540 1019 A HA 0.579 4.899 4.320 0.000 0.000 0.239 1019 A C 1.461 179.013 177.584 -0.054 0.000 1.061 1019 A CA 1.905 53.921 52.037 -0.034 0.000 0.758 1019 A CB 0.206 19.188 19.000 -0.030 0.000 0.991 1019 A HN 1.705 nan 8.150 nan 0.000 0.502 1020 T N -0.072 114.439 114.554 -0.073 0.000 3.087 1020 T HA 0.406 4.756 4.350 0.000 0.000 0.283 1020 T C -0.008 174.593 174.700 -0.166 0.000 0.956 1020 T CA 0.039 62.078 62.100 -0.102 0.000 0.894 1020 T CB -0.519 68.308 68.868 -0.068 0.000 1.160 1020 T HN 0.582 nan 8.240 nan 0.000 0.532 1021 L N 1.687 122.816 121.223 -0.156 0.000 2.365 1021 L HA 0.886 5.226 4.340 0.000 0.000 0.273 1021 L C -1.413 175.343 176.870 -0.191 0.000 1.000 1021 L CA -0.954 53.770 54.840 -0.194 0.000 0.819 1021 L CB 1.845 43.837 42.059 -0.113 0.000 1.284 1021 L HN 0.225 nan 8.230 nan 0.000 0.418 1022 A N 5.776 128.438 122.820 -0.263 0.000 2.356 1022 A HA 0.688 5.008 4.320 0.000 0.000 0.310 1022 A C -0.975 176.583 177.584 -0.044 0.000 1.075 1022 A CA -0.536 51.414 52.037 -0.144 0.000 0.746 1022 A CB 1.088 19.986 19.000 -0.171 0.000 1.221 1022 A HN 0.679 nan 8.150 nan 0.000 0.443 1023 I N 2.650 123.225 120.570 0.009 0.000 2.342 1023 I HA 0.340 4.510 4.170 0.000 0.000 0.291 1023 I C -0.132 176.031 176.117 0.076 0.000 1.010 1023 I CA -0.530 60.793 61.300 0.038 0.000 1.308 1023 I CB 1.655 39.666 38.000 0.019 0.000 1.400 1023 I HN 0.462 nan 8.210 nan 0.000 0.488 1024 V N 5.877 125.851 119.914 0.101 0.000 2.266 1024 V HA 0.506 4.626 4.120 0.000 0.000 0.271 1024 V C -2.518 173.624 176.094 0.080 0.000 1.032 1024 V CA -1.905 60.466 62.300 0.118 0.000 0.806 1024 V CB 0.325 32.255 31.823 0.178 0.000 1.052 1024 V HN 0.457 nan 8.190 nan 0.000 0.449 1025 P HA 0.346 nan 4.420 nan 0.000 0.277 1025 P C 0.932 178.257 177.300 0.042 0.000 1.271 1025 P CA 0.194 63.317 63.100 0.038 0.000 0.795 1025 P CB 1.793 33.504 31.700 0.018 0.000 1.101 1026 G N -0.641 108.173 108.800 0.023 0.000 2.459 1026 G HA2 -0.055 3.905 3.960 0.000 0.000 0.213 1026 G HA3 -0.055 3.905 3.960 0.000 0.000 0.213 1026 G C 0.227 175.125 174.900 -0.003 0.000 1.155 1026 G CA 0.413 45.522 45.100 0.014 0.000 0.811 1026 G HN 0.509 nan 8.290 nan 0.000 0.534 1027 D N 0.551 120.946 120.400 -0.009 0.000 2.313 1027 D HA 0.256 4.896 4.640 0.000 0.000 0.239 1027 D C -1.152 175.139 176.300 -0.014 0.000 1.142 1027 D CA -2.483 51.503 54.000 -0.023 0.000 0.847 1027 D CB 2.113 42.896 40.800 -0.029 0.000 1.082 1027 D HN -0.035 nan 8.370 nan 0.000 0.480 1028 P HA -0.150 nan 4.420 nan 0.000 0.217 1028 P C 0.546 177.848 177.300 0.003 0.000 1.148 1028 P CA 0.983 64.089 63.100 0.010 0.000 0.828 1028 P CB 0.427 32.125 31.700 -0.003 0.000 0.783 1029 D N -1.122 119.267 120.400 -0.018 0.000 2.312 1029 D HA -0.082 4.558 4.640 0.000 0.000 0.211 1029 D C 1.986 178.250 176.300 -0.060 0.000 0.964 1029 D CA 0.548 54.529 54.000 -0.030 0.000 0.877 1029 D CB -0.172 40.610 40.800 -0.030 0.000 0.924 1029 D HN 0.199 nan 8.370 nan 0.000 0.515 1030 R N 0.614 121.080 120.500 -0.057 0.000 2.254 1030 R HA 0.030 4.370 4.340 0.000 0.000 0.195 1030 R C 1.959 178.191 176.300 -0.113 0.000 0.957 1030 R CA 0.068 56.123 56.100 -0.074 0.000 1.024 1030 R CB 0.293 30.566 30.300 -0.046 0.000 0.952 1030 R HN -0.000 nan 8.270 nan 0.000 0.484 1031 V N 1.122 120.970 119.914 -0.111 0.000 2.261 1031 V HA -0.265 3.855 4.120 0.000 0.000 0.246 1031 V C 2.331 178.178 176.094 -0.411 0.000 1.047 1031 V CA 2.196 64.407 62.300 -0.149 0.000 1.015 1031 V CB -0.474 31.338 31.823 -0.018 0.000 0.642 1031 V HN 0.426 nan 8.190 nan 0.000 0.446 1032 E N 0.228 120.045 120.200 -0.638 0.000 2.110 1032 E HA -0.287 4.063 4.350 0.000 0.000 0.193 1032 E C 2.216 178.433 176.600 -0.638 0.000 0.988 1032 E CA 1.538 57.266 56.400 -1.119 0.000 0.804 1032 E CB -0.061 29.082 29.700 -0.928 0.000 0.745 1032 E HN 0.578 nan 8.360 nan 0.000 0.458 1033 K N 0.239 120.424 120.400 -0.358 0.000 2.063 1033 K HA -0.133 4.187 4.320 0.000 0.000 0.208 1033 K C 2.139 178.625 176.600 -0.190 0.000 1.048 1033 K CA 1.654 57.807 56.287 -0.224 0.000 0.928 1033 K CB -0.126 32.289 32.500 -0.142 0.000 0.713 1033 K HN 0.212 nan 8.250 nan 0.000 0.442 1034 I N 0.636 121.098 120.570 -0.181 0.000 2.163 1034 I HA -0.278 3.892 4.170 0.000 0.000 0.240 1034 I C 2.437 178.479 176.117 -0.126 0.000 1.081 1034 I CA 1.192 62.419 61.300 -0.122 0.000 1.353 1034 I CB -0.398 37.550 38.000 -0.086 0.000 1.054 1034 I HN 0.159 nan 8.210 nan 0.000 0.407 1035 A N 0.778 123.486 122.820 -0.188 0.000 1.940 1035 A HA -0.210 4.110 4.320 0.000 0.000 0.219 1035 A C 2.469 179.993 177.584 -0.100 0.000 1.176 1035 A CA 1.931 53.898 52.037 -0.117 0.000 0.631 1035 A CB -0.890 18.029 19.000 -0.135 0.000 0.814 1035 A HN 0.460 nan 8.150 nan 0.000 0.446 1036 A N -1.177 121.534 122.820 -0.183 0.000 2.125 1036 A HA 0.087 4.407 4.320 0.000 0.000 0.219 1036 A C 1.658 179.205 177.584 -0.062 0.000 1.156 1036 A CA 1.242 53.208 52.037 -0.119 0.000 0.671 1036 A CB -0.329 18.575 19.000 -0.160 0.000 0.794 1036 A HN 0.368 nan 8.150 nan 0.000 0.459 1037 L N -1.121 120.065 121.223 -0.061 0.000 2.599 1037 L HA 0.233 4.573 4.340 0.000 0.000 0.230 1037 L C 0.999 177.856 176.870 -0.022 0.000 1.141 1037 L CA 0.899 55.716 54.840 -0.038 0.000 0.877 1037 L CB -0.989 41.046 42.059 -0.040 0.000 1.009 1037 L HN 0.420 nan 8.230 nan 0.000 0.447 1038 M N -1.888 117.704 119.600 -0.013 0.000 2.861 1038 M HA 0.309 4.789 4.480 0.000 0.000 0.294 1038 M C -0.465 175.844 176.300 0.016 0.000 1.185 1038 M CA -0.898 54.403 55.300 0.002 0.000 0.809 1038 M CB 1.091 33.696 32.600 0.008 0.000 1.722 1038 M HN -0.207 nan 8.290 nan 0.000 0.496 1039 D N 0.988 121.401 120.400 0.021 0.000 2.225 1039 D HA 0.213 4.853 4.640 0.000 0.000 0.249 1039 D C -0.561 175.766 176.300 0.045 0.000 1.052 1039 D CA -0.114 53.902 54.000 0.028 0.000 0.909 1039 D CB 0.888 41.700 40.800 0.018 0.000 1.186 1039 D HN 0.449 nan 8.370 nan 0.000 0.431 1040 K N -0.313 120.118 120.400 0.051 0.000 3.278 1040 K HA -0.132 4.188 4.320 0.000 0.000 0.270 1040 K C -2.357 174.304 176.600 0.102 0.000 0.955 1040 K CA 0.080 56.404 56.287 0.062 0.000 0.723 1040 K CB -1.335 31.189 32.500 0.039 0.000 1.382 1040 K HN 0.360 nan 8.250 nan 0.000 0.461 1041 P HA 0.139 nan 4.420 nan 0.000 0.276 1041 P C -0.392 177.113 177.300 0.342 0.000 1.235 1041 P CA -0.096 63.192 63.100 0.314 0.000 0.772 1041 P CB 1.297 33.193 31.700 0.325 0.000 0.871 1042 V N 3.941 123.983 119.914 0.215 0.000 2.623 1042 V HA 0.254 4.374 4.120 0.000 0.000 0.304 1042 V C 0.369 176.028 176.094 -0.724 0.000 1.054 1042 V CA -0.970 61.204 62.300 -0.210 0.000 0.882 1042 V CB 2.022 33.772 31.823 -0.123 0.000 1.002 1042 V HN 0.484 nan 8.190 nan 0.000 0.424 1043 K N 3.607 123.086 120.400 -1.536 0.000 2.412 1043 K HA 0.331 4.651 4.320 0.000 0.000 0.281 1043 K C 0.335 176.527 176.600 -0.680 0.000 1.027 1043 K CA 0.035 55.319 56.287 -1.673 0.000 0.989 1043 K CB 0.635 32.300 32.500 -1.392 0.000 0.935 1043 K HN 0.660 nan 8.250 nan 0.000 0.475 1044 L N 2.731 123.686 121.223 -0.447 0.000 2.269 1044 L HA 0.325 4.665 4.340 0.000 0.000 0.200 1044 L C 0.570 177.353 176.870 -0.145 0.000 1.069 1044 L CA 0.298 55.014 54.840 -0.207 0.000 0.804 1044 L CB 0.202 42.205 42.059 -0.094 0.000 0.987 1044 L HN 0.803 nan 8.230 nan 0.000 0.468 1045 A N -1.303 121.443 122.820 -0.124 0.000 2.586 1045 A HA 0.644 4.964 4.320 0.000 0.000 0.290 1045 A C -1.183 176.329 177.584 -0.120 0.000 1.086 1045 A CA -0.297 51.682 52.037 -0.097 0.000 0.665 1045 A CB 1.750 20.782 19.000 0.053 0.000 1.279 1045 A HN -0.154 nan 8.150 nan 0.000 0.423 1046 S N 0.379 115.880 115.700 -0.333 0.000 2.614 1046 S HA 0.604 5.074 4.470 0.000 0.000 0.259 1046 S C -1.867 172.411 174.600 -0.536 0.000 1.118 1046 S CA -0.472 57.577 58.200 -0.251 0.000 1.065 1046 S CB 0.239 63.350 63.200 -0.148 0.000 1.121 1046 S HN 0.741 nan 8.310 nan 0.000 0.458 1047 H N 3.332 122.468 119.070 0.110 0.000 2.856 1047 H HA 0.526 5.082 4.556 0.000 0.000 0.355 1047 H C 0.552 175.952 175.328 0.120 0.000 1.079 1047 H CA -0.515 55.596 56.048 0.104 0.000 1.240 1047 H CB 1.560 31.386 29.762 0.106 0.000 1.701 1047 H HN 0.748 nan 8.280 nan 0.000 0.527 1048 R N 0.509 121.092 120.500 0.137 0.000 3.750 1048 R HA -0.240 4.100 4.340 0.000 0.000 0.495 1048 R C 1.144 177.352 176.300 -0.154 0.000 0.241 1048 R CA 1.961 58.053 56.100 -0.014 0.000 1.551 1048 R CB -0.739 29.555 30.300 -0.011 0.000 0.956 1048 R HN 0.772 nan 8.270 nan 0.000 0.584 1049 E N 1.901 121.827 120.200 -0.458 0.000 2.476 1049 E HA 0.011 4.361 4.350 0.000 0.000 0.191 1049 E C -0.122 176.236 176.600 -0.403 0.000 1.064 1049 E CA 0.626 56.755 56.400 -0.452 0.000 0.866 1049 E CB 0.111 29.505 29.700 -0.511 0.000 0.952 1049 E HN 0.367 nan 8.360 nan 0.000 0.492 1050 F N 1.702 121.688 119.950 0.060 0.000 2.303 1050 F HA 0.302 4.829 4.527 -0.000 0.000 0.368 1050 F C 0.231 176.078 175.800 0.078 0.000 1.105 1050 F CA -0.667 57.379 58.000 0.077 0.000 1.153 1050 F CB 1.474 40.534 39.000 0.101 0.000 1.362 1050 F HN -0.313 nan 8.300 nan 0.000 0.511 1051 T N 1.926 116.615 114.554 0.225 0.000 2.771 1051 T HA 0.444 4.794 4.350 0.000 0.000 0.281 1051 T C -0.133 174.715 174.700 0.246 0.000 0.982 1051 T CA -0.495 61.724 62.100 0.197 0.000 0.978 1051 T CB 1.273 70.249 68.868 0.179 0.000 0.930 1051 T HN 0.383 nan 8.240 nan 0.000 0.447 1052 T N 3.481 118.171 114.554 0.225 0.000 2.812 1052 T HA 0.484 4.834 4.350 0.000 0.000 0.282 1052 T C -1.142 173.692 174.700 0.223 0.000 0.990 1052 T CA -0.621 61.608 62.100 0.216 0.000 0.960 1052 T CB 0.701 69.647 68.868 0.130 0.000 0.948 1052 T HN 0.446 nan 8.240 nan 0.000 0.438 1053 W N 1.878 123.192 121.300 0.023 0.000 2.706 1053 W HA 0.666 5.326 4.660 -0.000 0.000 0.346 1053 W C 0.252 176.776 176.519 0.008 0.000 1.071 1053 W CA -1.089 56.264 57.345 0.012 0.000 1.206 1053 W CB 1.252 30.716 29.460 0.008 0.000 1.413 1053 W HN 0.371 nan 8.180 nan 0.000 0.542 1054 R N 1.617 122.227 120.500 0.184 0.000 2.589 1054 R HA 0.870 5.210 4.340 0.000 0.000 0.293 1054 R C -0.612 175.778 176.300 0.150 0.000 0.963 1054 R CA -0.299 55.873 56.100 0.119 0.000 0.905 1054 R CB 1.486 31.811 30.300 0.042 0.000 1.144 1054 R HN 0.668 nan 8.270 nan 0.000 0.459 1055 A N 2.589 125.474 122.820 0.108 0.000 2.566 1055 A HA 0.547 4.867 4.320 0.000 0.000 0.291 1055 A C -1.515 176.099 177.584 0.049 0.000 1.278 1055 A CA -0.639 51.453 52.037 0.093 0.000 0.711 1055 A CB 1.699 20.757 19.000 0.097 0.000 1.332 1055 A HN 0.695 nan 8.150 nan 0.000 0.478 1056 E N -0.813 119.409 120.200 0.037 0.000 2.292 1056 E HA 0.567 4.917 4.350 0.000 0.000 0.272 1056 E C -2.321 174.286 176.600 0.012 0.000 0.881 1056 E CA -0.568 55.844 56.400 0.020 0.000 0.754 1056 E CB 2.230 31.942 29.700 0.019 0.000 1.201 1056 E HN 0.405 nan 8.360 nan 0.000 0.425 1057 L N 3.975 125.200 121.223 0.004 0.000 2.441 1057 L HA 0.318 4.658 4.340 0.000 0.000 0.270 1057 L C -1.229 175.638 176.870 -0.005 0.000 0.973 1057 L CA -0.161 54.677 54.840 -0.002 0.000 0.842 1057 L CB 1.488 43.543 42.059 -0.007 0.000 1.239 1057 L HN 0.590 nan 8.230 nan 0.000 0.406 1058 D N 4.424 124.821 120.400 -0.005 0.000 2.692 1058 D HA -0.207 4.433 4.640 0.000 0.000 0.233 1058 D C 1.189 177.486 176.300 -0.004 0.000 1.172 1058 D CA 1.482 55.478 54.000 -0.005 0.000 0.636 1058 D CB -0.931 39.864 40.800 -0.008 0.000 1.028 1058 D HN 1.165 nan 8.370 nan 0.000 0.419 1059 G N -0.674 108.125 108.800 -0.001 0.000 2.155 1059 G HA2 -0.365 3.595 3.960 0.000 0.000 0.257 1059 G HA3 -0.365 3.595 3.960 0.000 0.000 0.257 1059 G C 0.236 175.135 174.900 -0.002 0.000 0.983 1059 G CA 0.811 45.911 45.100 -0.000 0.000 0.676 1059 G HN 0.478 nan 8.290 nan 0.000 0.528 1060 K N 0.928 121.326 120.400 -0.003 0.000 2.221 1060 K HA 0.451 4.771 4.320 0.000 0.000 0.258 1060 K C -2.656 173.941 176.600 -0.004 0.000 0.944 1060 K CA -1.961 54.323 56.287 -0.006 0.000 0.823 1060 K CB 2.812 35.306 32.500 -0.010 0.000 1.113 1060 K HN 0.030 nan 8.250 nan 0.000 0.431 1061 P HA 0.143 nan 4.420 nan 0.000 0.276 1061 P C -0.609 176.687 177.300 -0.007 0.000 1.230 1061 P CA -0.302 62.797 63.100 -0.000 0.000 0.776 1061 P CB 0.906 32.605 31.700 -0.002 0.000 0.888 1062 V N 4.635 124.551 119.914 0.003 0.000 2.841 1062 V HA 0.348 4.468 4.120 0.000 0.000 0.310 1062 V C 0.065 176.169 176.094 0.016 0.000 1.090 1062 V CA -0.810 61.488 62.300 -0.004 0.000 0.930 1062 V CB 2.468 34.289 31.823 -0.003 0.000 1.014 1062 V HN 0.399 nan 8.190 nan 0.000 0.425 1063 I N 4.014 124.586 120.570 0.004 0.000 2.437 1063 I HA 0.506 4.676 4.170 0.000 0.000 0.298 1063 I C -0.263 175.885 176.117 0.052 0.000 0.984 1063 I CA -0.455 60.866 61.300 0.035 0.000 1.214 1063 I CB 1.883 39.891 38.000 0.013 0.000 1.365 1063 I HN 0.244 nan 8.210 nan 0.000 0.469 1064 V N 5.456 125.432 119.914 0.103 0.000 2.409 1064 V HA 0.428 4.548 4.120 0.000 0.000 0.291 1064 V C -0.438 175.743 176.094 0.144 0.000 1.020 1064 V CA -0.490 61.871 62.300 0.102 0.000 0.848 1064 V CB 2.057 33.926 31.823 0.076 0.000 0.990 1064 V HN 0.903 nan 8.190 nan 0.000 0.430 1065 C N 5.070 124.450 119.300 0.134 0.000 2.551 1065 C HA 0.709 5.169 4.460 0.000 0.000 0.332 1065 C C 0.389 175.482 174.990 0.171 0.000 1.139 1065 C CA -0.396 58.724 59.018 0.169 0.000 1.328 1065 C CB 1.068 28.908 27.740 0.167 0.000 1.903 1065 C HN 1.032 nan 8.230 nan 0.000 0.459 1066 S N 3.289 119.101 115.700 0.186 0.000 2.584 1066 S HA 0.426 4.896 4.470 0.000 0.000 0.273 1066 S C 0.892 175.629 174.600 0.228 0.000 1.311 1066 S CA 0.353 58.644 58.200 0.152 0.000 1.034 1066 S CB 1.402 64.656 63.200 0.091 0.000 0.939 1066 S HN 1.054 nan 8.310 nan 0.000 0.513 1067 T N -0.964 113.684 114.554 0.157 0.000 3.014 1067 T HA 0.507 4.857 4.350 0.000 0.000 0.250 1067 T C 1.225 175.966 174.700 0.069 0.000 1.060 1067 T CA 0.267 62.484 62.100 0.196 0.000 1.040 1067 T CB -0.968 67.971 68.868 0.118 0.000 0.971 1067 T HN 1.867 nan 8.240 nan 0.000 0.497 1068 G N 1.622 110.398 108.800 -0.040 0.000 2.796 1068 G HA2 -0.152 3.808 3.960 0.000 0.000 0.226 1068 G HA3 -0.152 3.808 3.960 0.000 0.000 0.226 1068 G C -0.533 174.338 174.900 -0.048 0.000 1.381 1068 G CA -0.443 44.592 45.100 -0.109 0.000 0.867 1068 G HN 0.654 nan 8.290 nan 0.000 0.552 1069 I N 2.186 122.722 120.570 -0.057 0.000 2.371 1069 I HA 0.528 4.698 4.170 0.000 0.000 0.290 1069 I C 1.100 177.207 176.117 -0.016 0.000 1.028 1069 I CA 1.106 62.388 61.300 -0.030 0.000 1.345 1069 I CB 0.631 38.607 38.000 -0.040 0.000 1.407 1069 I HN 1.968 nan 8.210 nan 0.000 0.501 1070 G N 3.895 112.695 108.800 0.000 0.000 2.619 1070 G HA2 -0.073 3.887 3.960 0.000 0.000 0.686 1070 G HA3 -0.073 3.887 3.960 0.000 0.000 0.686 1070 G C 0.512 175.418 174.900 0.009 0.000 1.256 1070 G CA -0.478 44.625 45.100 0.005 0.000 0.826 1070 G HN 0.914 nan 8.290 nan 0.000 0.619 1071 G N 0.436 109.240 108.800 0.007 0.000 2.459 1071 G HA2 0.036 3.996 3.960 0.000 0.000 0.217 1071 G HA3 0.036 3.996 3.960 0.000 0.000 0.217 1071 G C 0.171 175.079 174.900 0.014 0.000 1.183 1071 G CA 2.205 47.309 45.100 0.007 0.000 0.776 1071 G HN 0.710 nan 8.290 nan 0.000 0.552 1072 P HA -0.140 nan 4.420 nan 0.000 0.214 1072 P C 2.462 179.790 177.300 0.046 0.000 1.163 1072 P CA 2.532 65.634 63.100 0.003 0.000 0.889 1072 P CB -0.255 31.439 31.700 -0.009 0.000 0.790 1073 S N -2.301 113.438 115.700 0.064 0.000 2.406 1073 S HA -0.092 4.378 4.470 0.000 0.000 0.228 1073 S C 1.925 176.659 174.600 0.223 0.000 1.020 1073 S CA 1.602 59.902 58.200 0.167 0.000 0.965 1073 S CB -1.895 61.346 63.200 0.069 0.000 0.798 1073 S HN 0.076 nan 8.310 nan 0.000 0.488 1074 T N 3.129 117.750 114.554 0.111 0.000 2.684 1074 T HA -0.138 4.212 4.350 0.000 0.000 0.267 1074 T C 2.319 177.027 174.700 0.013 0.000 1.036 1074 T CA 1.986 64.127 62.100 0.068 0.000 1.148 1074 T CB -0.817 68.060 68.868 0.014 0.000 0.863 1074 T HN 0.789 nan 8.240 nan 0.000 0.436 1075 S N 1.277 116.989 115.700 0.020 0.000 2.399 1075 S HA -0.064 4.406 4.470 0.000 0.000 0.231 1075 S C 2.083 176.697 174.600 0.024 0.000 1.022 1075 S CA 0.887 59.104 58.200 0.028 0.000 0.983 1075 S CB -0.781 62.530 63.200 0.185 0.000 0.803 1075 S HN 0.532 nan 8.310 nan 0.000 0.480 1076 I N 2.066 122.641 120.570 0.008 0.000 2.202 1076 I HA -0.092 4.078 4.170 0.000 0.000 0.242 1076 I C 3.162 179.173 176.117 -0.177 0.000 1.091 1076 I CA 1.068 62.316 61.300 -0.087 0.000 1.368 1076 I CB -0.848 37.029 38.000 -0.206 0.000 1.058 1076 I HN 0.443 nan 8.210 nan 0.000 0.410 1077 A N 0.704 123.413 122.820 -0.186 0.000 1.883 1077 A HA -0.176 4.144 4.320 0.000 0.000 0.217 1077 A C 2.440 179.996 177.584 -0.046 0.000 1.186 1077 A CA 2.034 53.974 52.037 -0.163 0.000 0.624 1077 A CB -1.069 17.967 19.000 0.060 0.000 0.822 1077 A HN 0.240 nan 8.150 nan 0.000 0.444 1078 V N 0.168 120.019 119.914 -0.105 0.000 2.295 1078 V HA -0.258 3.862 4.120 0.000 0.000 0.246 1078 V C 2.645 178.666 176.094 -0.122 0.000 1.049 1078 V CA 2.500 64.635 62.300 -0.275 0.000 1.024 1078 V CB -0.824 30.636 31.823 -0.605 0.000 0.648 1078 V HN 0.762 nan 8.190 nan 0.000 0.447 1079 E N 0.881 121.033 120.200 -0.080 0.000 2.058 1079 E HA -0.261 4.089 4.350 0.000 0.000 0.194 1079 E C 2.079 178.709 176.600 0.049 0.000 0.997 1079 E CA 2.122 58.526 56.400 0.007 0.000 0.801 1079 E CB -0.310 29.427 29.700 0.063 0.000 0.746 1079 E HN 0.688 nan 8.360 nan 0.000 0.450 1080 E N -0.278 119.940 120.200 0.031 0.000 2.107 1080 E HA -0.069 4.281 4.350 0.000 0.000 0.191 1080 E C 2.285 178.924 176.600 0.064 0.000 0.982 1080 E CA 0.775 57.198 56.400 0.039 0.000 0.809 1080 E CB -0.103 29.597 29.700 0.001 0.000 0.756 1080 E HN 0.296 nan 8.360 nan 0.000 0.459 1081 L N 0.660 121.947 121.223 0.107 0.000 2.046 1081 L HA -0.192 4.148 4.340 0.000 0.000 0.208 1081 L C 2.573 179.550 176.870 0.178 0.000 1.077 1081 L CA 1.025 55.962 54.840 0.163 0.000 0.747 1081 L CB -0.426 41.812 42.059 0.299 0.000 0.896 1081 L HN 0.155 nan 8.230 nan 0.000 0.432 1082 A N -0.632 122.338 122.820 0.250 0.000 1.902 1082 A HA -0.248 4.072 4.320 0.000 0.000 0.217 1082 A C 2.188 179.836 177.584 0.108 0.000 1.181 1082 A CA 1.429 53.594 52.037 0.212 0.000 0.623 1082 A CB -0.460 18.658 19.000 0.197 0.000 0.818 1082 A HN 0.463 nan 8.150 nan 0.000 0.443 1083 Q N -0.633 119.219 119.800 0.086 0.000 2.135 1083 Q HA -0.112 4.228 4.340 0.000 0.000 0.204 1083 Q C 1.565 177.592 176.000 0.045 0.000 0.981 1083 Q CA 1.390 57.228 55.803 0.059 0.000 0.856 1083 Q CB -0.289 28.480 28.738 0.053 0.000 0.902 1083 Q HN 0.691 nan 8.270 nan 0.000 0.425 1084 L N -1.483 119.768 121.223 0.046 0.000 2.591 1084 L HA 0.170 4.510 4.340 0.000 0.000 0.228 1084 L C 1.127 178.007 176.870 0.016 0.000 1.133 1084 L CA 0.458 55.314 54.840 0.028 0.000 0.880 1084 L CB 0.366 42.440 42.059 0.025 0.000 1.033 1084 L HN 0.387 nan 8.230 nan 0.000 0.450 1085 G N -0.439 108.373 108.800 0.020 0.000 2.205 1085 G HA2 -0.167 3.793 3.960 0.000 0.000 0.180 1085 G HA3 -0.167 3.793 3.960 0.000 0.000 0.180 1085 G C 0.196 175.079 174.900 -0.029 0.000 1.004 1085 G CA -0.737 44.364 45.100 0.002 0.000 0.670 1085 G HN 0.047 nan 8.290 nan 0.000 0.496 1086 I N 1.122 121.661 120.570 -0.053 0.000 2.588 1086 I HA 0.343 4.513 4.170 0.000 0.000 0.283 1086 I C 1.280 177.295 176.117 -0.170 0.000 1.119 1086 I CA 0.195 61.374 61.300 -0.202 0.000 1.419 1086 I CB 1.042 38.805 38.000 -0.394 0.000 1.394 1086 I HN 0.093 nan 8.210 nan 0.000 0.562 1087 R N 2.787 123.161 120.500 -0.210 0.000 2.521 1087 R HA 0.201 4.541 4.340 0.000 0.000 0.289 1087 R C -0.270 175.982 176.300 -0.080 0.000 0.936 1087 R CA 0.157 56.219 56.100 -0.064 0.000 1.089 1087 R CB 0.711 30.999 30.300 -0.020 0.000 1.348 1087 R HN 0.534 nan 8.270 nan 0.000 0.536 1088 T N 1.147 115.529 114.554 -0.287 0.000 2.879 1088 T HA 0.571 4.921 4.350 0.000 0.000 0.290 1088 T C -1.125 173.360 174.700 -0.358 0.000 0.993 1088 T CA -0.272 61.728 62.100 -0.166 0.000 0.975 1088 T CB 1.269 70.075 68.868 -0.103 0.000 0.981 1088 T HN -0.146 nan 8.240 nan 0.000 0.439 1089 F N 2.794 122.741 119.950 -0.005 0.000 2.477 1089 F HA 0.563 5.090 4.527 0.000 0.000 0.335 1089 F C -0.257 175.541 175.800 -0.004 0.000 1.130 1089 F CA -0.985 57.012 58.000 -0.004 0.000 0.948 1089 F CB 1.369 40.362 39.000 -0.012 0.000 1.154 1089 F HN 0.191 nan 8.300 nan 0.000 0.439 1090 L N 4.271 125.574 121.223 0.132 0.000 2.316 1090 L HA 0.529 4.869 4.340 0.000 0.000 0.280 1090 L C -0.192 176.727 176.870 0.082 0.000 1.006 1090 L CA -0.752 54.136 54.840 0.080 0.000 0.836 1090 L CB 1.794 43.871 42.059 0.031 0.000 1.221 1090 L HN 0.567 nan 8.230 nan 0.000 0.418 1091 R N 3.391 123.934 120.500 0.072 0.000 2.297 1091 R HA 0.552 4.892 4.340 0.000 0.000 0.308 1091 R C -0.967 175.355 176.300 0.036 0.000 1.029 1091 R CA -0.423 55.711 56.100 0.057 0.000 0.929 1091 R CB 1.196 31.524 30.300 0.047 0.000 1.046 1091 R HN 0.522 nan 8.270 nan 0.000 0.461 1092 I N 3.871 124.461 120.570 0.033 0.000 2.418 1092 I HA 0.682 4.852 4.170 0.000 0.000 0.287 1092 I C -0.703 175.426 176.117 0.020 0.000 1.008 1092 I CA -0.168 61.145 61.300 0.022 0.000 1.104 1092 I CB 1.744 39.753 38.000 0.016 0.000 1.264 1092 I HN 0.753 nan 8.210 nan 0.000 0.438 1093 G N 4.050 112.861 108.800 0.019 0.000 2.866 1093 G HA2 0.697 4.657 3.960 0.000 0.000 0.289 1093 G HA3 0.697 4.657 3.960 0.000 0.000 0.289 1093 G C -1.138 173.772 174.900 0.018 0.000 1.396 1093 G CA -0.303 44.808 45.100 0.018 0.000 0.848 1093 G HN 0.668 nan 8.290 nan 0.000 0.515 1094 T N -2.741 111.825 114.554 0.020 0.000 2.918 1094 T HA 0.761 5.111 4.350 0.000 0.000 0.286 1094 T C -0.339 174.379 174.700 0.030 0.000 1.026 1094 T CA -0.569 61.545 62.100 0.022 0.000 1.031 1094 T CB 2.080 70.961 68.868 0.021 0.000 1.046 1094 T HN 0.931 nan 8.240 nan 0.000 0.479 1095 T N -0.190 114.380 114.554 0.027 0.000 2.821 1095 T HA 0.674 5.024 4.350 0.000 0.000 0.306 1095 T C -0.758 173.952 174.700 0.017 0.000 1.313 1095 T CA -0.401 61.714 62.100 0.026 0.000 1.012 1095 T CB 1.380 70.257 68.868 0.014 0.000 1.298 1095 T HN 1.189 nan 8.240 nan 0.000 0.502 1096 G N 1.350 110.160 108.800 0.016 0.000 2.422 1096 G HA2 0.668 4.628 3.960 0.000 0.000 0.317 1096 G HA3 0.668 4.628 3.960 0.000 0.000 0.317 1096 G C -0.090 174.804 174.900 -0.009 0.000 1.210 1096 G CA -0.188 44.915 45.100 0.005 0.000 0.930 1096 G HN 0.970 nan 8.290 nan 0.000 0.468 1097 A N 2.137 124.931 122.820 -0.043 0.000 2.371 1097 A HA 0.566 4.886 4.320 0.000 0.000 0.257 1097 A C 1.075 178.614 177.584 -0.076 0.000 1.089 1097 A CA -0.413 51.569 52.037 -0.091 0.000 0.794 1097 A CB 0.268 19.185 19.000 -0.138 0.000 1.029 1097 A HN 1.301 nan 8.150 nan 0.000 0.488 1098 I N -2.309 118.196 120.570 -0.109 0.000 4.081 1098 I HA 0.259 4.429 4.170 0.000 0.000 0.333 1098 I C -0.263 175.807 176.117 -0.078 0.000 1.413 1098 I CA -0.314 60.944 61.300 -0.070 0.000 1.110 1098 I CB 0.218 38.169 38.000 -0.082 0.000 1.082 1098 I HN 0.315 nan 8.210 nan 0.000 0.402 1099 Q N 2.769 122.479 119.800 -0.150 0.000 2.256 1099 Q HA 0.401 4.741 4.340 0.000 0.000 0.257 1099 Q C -1.876 174.012 176.000 -0.186 0.000 0.936 1099 Q CA -2.098 53.608 55.803 -0.161 0.000 0.903 1099 Q CB 2.008 30.562 28.738 -0.306 0.000 1.263 1099 Q HN 0.042 nan 8.270 nan 0.000 0.440 1100 P HA -0.130 nan 4.420 nan 0.000 0.226 1100 P C 0.754 178.042 177.300 -0.021 0.000 1.153 1100 P CA 1.282 64.368 63.100 -0.023 0.000 0.777 1100 P CB 0.155 31.876 31.700 0.035 0.000 0.794 1101 H N -1.142 117.896 119.070 -0.052 0.000 2.551 1101 H HA 0.205 4.761 4.556 -0.000 0.000 0.266 1101 H C 0.577 175.857 175.328 -0.080 0.000 0.964 1101 H CA -0.214 55.810 56.048 -0.040 0.000 1.180 1101 H CB -0.513 29.239 29.762 -0.016 0.000 1.408 1101 H HN 0.123 nan 8.280 nan 0.000 0.563 1102 I N 2.800 123.038 120.570 -0.553 0.000 2.325 1102 I HA 0.106 4.276 4.170 0.000 0.000 0.291 1102 I C -0.352 175.659 176.117 -0.177 0.000 1.019 1102 I CA -0.306 60.704 61.300 -0.483 0.000 1.302 1102 I CB 0.899 38.503 38.000 -0.659 0.000 1.401 1102 I HN 0.131 nan 8.210 nan 0.000 0.485 1103 N N 4.192 122.865 118.700 -0.045 0.000 2.472 1103 N HA 0.373 5.113 4.740 0.000 0.000 0.289 1103 N C -0.804 174.700 175.510 -0.010 0.000 1.156 1103 N CA -0.837 52.204 53.050 -0.014 0.000 0.940 1103 N CB 1.741 40.240 38.487 0.019 0.000 1.200 1103 N HN 0.225 nan 8.380 nan 0.000 0.511 1104 V N 1.294 121.199 119.914 -0.014 0.000 2.557 1104 V HA 0.200 4.320 4.120 0.000 0.000 0.301 1104 V C 1.436 177.520 176.094 -0.018 0.000 1.026 1104 V CA 1.290 63.581 62.300 -0.015 0.000 1.137 1104 V CB -0.261 31.553 31.823 -0.015 0.000 0.917 1104 V HN 1.110 nan 8.190 nan 0.000 0.484 1105 G N 3.641 112.428 108.800 -0.023 0.000 2.307 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 -0.072 174.824 174.900 -0.008 0.000 1.005 1105 G CA -0.058 45.012 45.100 -0.050 0.000 0.634 1105 G HN 0.665 nan 8.290 nan 0.000 0.496 1106 D N 0.335 120.759 120.400 0.040 0.000 2.357 1106 D HA 0.515 5.155 4.640 0.000 0.000 0.242 1106 D C 0.419 176.777 176.300 0.096 0.000 1.153 1106 D CA 0.105 54.165 54.000 0.100 0.000 0.918 1106 D CB 1.729 42.648 40.800 0.198 0.000 1.181 1106 D HN 0.250 nan 8.370 nan 0.000 0.435 1107 V N 1.715 121.693 119.914 0.108 0.000 2.459 1107 V HA 0.378 4.498 4.120 0.000 0.000 0.295 1107 V C -0.159 175.991 176.094 0.093 0.000 1.029 1107 V CA -0.749 61.601 62.300 0.084 0.000 0.874 1107 V CB 1.389 33.253 31.823 0.068 0.000 0.985 1107 V HN 0.278 nan 8.190 nan 0.000 0.438 1108 L N 5.195 126.461 121.223 0.071 0.000 2.325 1108 L HA 0.633 4.973 4.340 0.000 0.000 0.281 1108 L C -0.693 176.201 176.870 0.039 0.000 1.004 1108 L CA -0.780 54.102 54.840 0.069 0.000 0.823 1108 L CB 1.894 43.980 42.059 0.045 0.000 1.236 1108 L HN 0.321 nan 8.230 nan 0.000 0.415 1109 V N 1.846 121.782 119.914 0.036 0.000 2.394 1109 V HA 0.304 4.424 4.120 0.000 0.000 0.282 1109 V C 0.335 176.441 176.094 0.019 0.000 1.031 1109 V CA -0.358 61.953 62.300 0.018 0.000 0.881 1109 V CB 1.665 33.491 31.823 0.005 0.000 0.982 1109 V HN 0.723 nan 8.190 nan 0.000 0.451 1110 T N 3.547 118.108 114.554 0.012 0.000 2.743 1110 T HA 0.206 4.556 4.350 0.000 0.000 0.293 1110 T C 1.316 176.024 174.700 0.013 0.000 0.945 1110 T CA 0.165 62.270 62.100 0.007 0.000 1.030 1110 T CB 1.184 70.051 68.868 -0.001 0.000 0.912 1110 T HN 0.975 nan 8.240 nan 0.000 0.483 1111 T N 0.834 115.398 114.554 0.018 0.000 2.978 1111 T HA 0.470 4.820 4.350 0.000 0.000 0.262 1111 T C 0.724 175.439 174.700 0.025 0.000 1.063 1111 T CA 0.261 62.379 62.100 0.030 0.000 1.140 1111 T CB 0.177 69.069 68.868 0.039 0.000 0.886 1111 T HN 0.736 nan 8.240 nan 0.000 0.470 1112 A N 0.024 122.849 122.820 0.008 0.000 2.597 1112 A HA 0.665 4.985 4.320 0.000 0.000 0.292 1112 A C -1.018 176.553 177.584 -0.021 0.000 1.057 1112 A CA -0.856 51.182 52.037 0.002 0.000 0.674 1112 A CB 1.204 20.204 19.000 -0.000 0.000 1.278 1112 A HN 0.192 nan 8.150 nan 0.000 0.416 1113 S N -0.131 115.555 115.700 -0.024 0.000 2.503 1113 S HA 0.580 5.050 4.470 0.000 0.000 0.301 1113 S C -0.215 174.336 174.600 -0.081 0.000 1.087 1113 S CA -0.576 57.589 58.200 -0.058 0.000 1.042 1113 S CB 1.636 64.811 63.200 -0.041 0.000 1.043 1113 S HN 0.912 nan 8.310 nan 0.000 0.489 1114 V N 3.383 123.195 119.914 -0.170 0.000 2.485 1114 V HA 0.120 4.240 4.120 0.000 0.000 0.287 1114 V C 0.649 176.664 176.094 -0.133 0.000 1.022 1114 V CA 0.126 62.287 62.300 -0.232 0.000 1.067 1114 V CB -0.328 31.148 31.823 -0.578 0.000 0.967 1114 V HN 0.700 nan 8.190 nan 0.000 0.479 1115 R N 5.374 125.852 120.500 -0.037 0.000 2.891 1115 R HA 0.318 4.658 4.340 0.000 0.000 0.248 1115 R C 0.020 176.366 176.300 0.077 0.000 1.439 1115 R CA -0.152 55.967 56.100 0.031 0.000 1.288 1115 R CB 0.032 30.376 30.300 0.073 0.000 1.212 1115 R HN 0.674 nan 8.270 nan 0.000 0.605 1116 L N 2.159 123.430 121.223 0.081 0.000 2.851 1116 L HA 0.125 4.465 4.340 0.000 0.000 0.237 1116 L C 0.317 177.284 176.870 0.162 0.000 1.257 1116 L CA -0.241 54.717 54.840 0.197 0.000 1.061 1116 L CB -0.765 41.452 42.059 0.263 0.000 1.372 1116 L HN 0.511 nan 8.230 nan 0.000 0.493 1117 D N -1.286 119.182 120.400 0.114 0.000 2.525 1117 D HA 0.308 4.948 4.640 0.000 0.000 0.249 1117 D C 0.763 177.114 176.300 0.086 0.000 1.072 1117 D CA -0.339 53.710 54.000 0.083 0.000 1.067 1117 D CB 1.843 42.674 40.800 0.052 0.000 1.282 1117 D HN -0.072 nan 8.370 nan 0.000 0.587 1118 G N -1.120 107.709 108.800 0.048 0.000 2.724 1118 G HA2 0.227 4.187 3.960 0.000 0.000 0.205 1118 G HA3 0.227 4.187 3.960 0.000 0.000 0.205 1118 G C 1.296 176.175 174.900 -0.035 0.000 1.112 1118 G CA 0.621 45.745 45.100 0.039 0.000 0.793 1118 G HN 0.609 nan 8.290 nan 0.000 0.526 1119 A N 1.773 124.535 122.820 -0.096 0.000 1.930 1119 A HA 0.008 4.328 4.320 0.000 0.000 0.217 1119 A C 2.683 180.324 177.584 0.095 0.000 1.175 1119 A CA 2.360 54.290 52.037 -0.178 0.000 0.627 1119 A CB -0.705 18.265 19.000 -0.050 0.000 0.815 1119 A HN 0.692 nan 8.150 nan 0.000 0.443 1120 S N 0.425 116.221 115.700 0.160 0.000 2.383 1120 S HA -0.148 4.322 4.470 0.000 0.000 0.229 1120 S C 1.743 176.489 174.600 0.243 0.000 1.030 1120 S CA 1.534 59.879 58.200 0.241 0.000 1.002 1120 S CB -0.831 62.456 63.200 0.145 0.000 0.829 1120 S HN 0.453 nan 8.310 nan 0.000 0.467 1121 L N 0.830 122.173 121.223 0.201 0.000 2.353 1121 L HA -0.061 4.279 4.340 0.000 0.000 0.220 1121 L C 2.406 179.364 176.870 0.147 0.000 1.133 1121 L CA 1.242 56.189 54.840 0.178 0.000 0.798 1121 L CB -0.743 41.422 42.059 0.177 0.000 0.922 1121 L HN 0.518 nan 8.230 nan 0.000 0.445 1122 H N -1.956 117.042 119.070 -0.120 0.000 2.551 1122 H HA 0.021 4.577 4.556 0.000 0.000 0.266 1122 H C 1.373 176.324 175.328 -0.628 0.000 0.977 1122 H CA 0.492 56.321 56.048 -0.366 0.000 1.163 1122 H CB 0.417 29.894 29.762 -0.475 0.000 1.381 1122 H HN 0.338 nan 8.280 nan 0.000 0.581 1123 F N -0.036 119.938 119.950 0.040 0.000 2.592 1123 F HA 0.416 4.943 4.527 0.000 0.000 0.280 1123 F C 0.966 176.674 175.800 -0.155 0.000 1.083 1123 F CA 0.026 57.987 58.000 -0.065 0.000 1.365 1123 F CB 0.874 39.819 39.000 -0.093 0.000 1.100 1123 F HN -0.043 nan 8.300 nan 0.000 0.633 1124 A N 0.240 123.072 122.820 0.021 0.000 2.574 1124 A HA 0.649 4.969 4.320 0.000 0.000 0.297 1124 A C -2.734 174.865 177.584 0.026 0.000 1.062 1124 A CA -1.509 50.465 52.037 -0.105 0.000 0.686 1124 A CB 0.682 19.381 19.000 -0.500 0.000 1.285 1124 A HN -0.181 nan 8.150 nan 0.000 0.403 1125 P HA 0.111 nan 4.420 nan 0.000 0.271 1125 P C 0.822 178.201 177.300 0.132 0.000 1.244 1125 P CA -0.321 62.828 63.100 0.082 0.000 0.793 1125 P CB 0.620 32.365 31.700 0.075 0.000 0.984 1126 L N 1.089 122.380 121.223 0.113 0.000 2.191 1126 L HA -0.175 4.165 4.340 0.000 0.000 0.212 1126 L C 2.214 179.166 176.870 0.137 0.000 1.103 1126 L CA 1.794 56.708 54.840 0.123 0.000 0.769 1126 L CB -1.357 40.761 42.059 0.098 0.000 0.908 1126 L HN 0.426 nan 8.230 nan 0.000 0.438 1127 E N -1.041 119.238 120.200 0.132 0.000 2.338 1127 E HA -0.245 4.105 4.350 0.000 0.000 0.197 1127 E C 0.807 177.485 176.600 0.131 0.000 1.007 1127 E CA 0.117 56.584 56.400 0.111 0.000 0.849 1127 E CB -0.759 28.994 29.700 0.088 0.000 0.774 1127 E HN 0.434 nan 8.360 nan 0.000 0.506 1128 F N 4.385 124.360 119.950 0.041 0.000 2.495 1128 F HA 0.190 4.717 4.527 -0.000 0.000 0.365 1128 F C -1.968 173.854 175.800 0.036 0.000 1.090 1128 F CA -2.486 55.538 58.000 0.040 0.000 1.235 1128 F CB 0.709 39.738 39.000 0.048 0.000 1.119 1128 F HN -0.164 nan 8.300 nan 0.000 0.562 1129 P HA 0.112 nan 4.420 nan 0.000 0.276 1129 P C -1.119 176.236 177.300 0.091 0.000 1.235 1129 P CA -0.340 62.708 63.100 -0.087 0.000 0.772 1129 P CB 1.213 32.785 31.700 -0.215 0.000 0.871 1130 A N 4.202 127.095 122.820 0.122 0.000 3.030 1130 A HA 0.216 4.536 4.320 0.000 0.000 0.273 1130 A C 0.340 177.964 177.584 0.067 0.000 1.841 1130 A CA -0.228 51.883 52.037 0.123 0.000 1.479 1130 A CB -1.032 18.013 19.000 0.076 0.000 1.048 1130 A HN 0.477 nan 8.150 nan 0.000 0.612 1131 V N 1.899 121.856 119.914 0.071 0.000 2.472 1131 V HA 0.678 4.798 4.120 0.000 0.000 0.290 1131 V C 0.669 176.800 176.094 0.061 0.000 1.037 1131 V CA -0.192 62.133 62.300 0.040 0.000 0.908 1131 V CB 1.359 33.182 31.823 0.000 0.000 0.985 1131 V HN 0.911 nan 8.190 nan 0.000 0.454 1132 A N 4.258 127.110 122.820 0.053 0.000 2.332 1132 A HA 0.378 4.698 4.320 0.000 0.000 0.258 1132 A C 0.068 177.701 177.584 0.082 0.000 1.087 1132 A CA -0.201 51.871 52.037 0.058 0.000 0.802 1132 A CB 0.144 19.169 19.000 0.042 0.000 1.042 1132 A HN 1.029 nan 8.150 nan 0.000 0.489 1133 D N 0.096 120.545 120.400 0.081 0.000 2.424 1133 D HA 0.110 4.750 4.640 0.000 0.000 0.244 1133 D C 0.694 177.065 176.300 0.119 0.000 1.134 1133 D CA 0.005 54.068 54.000 0.105 0.000 0.881 1133 D CB 0.146 40.998 40.800 0.087 0.000 1.191 1133 D HN 0.410 nan 8.370 nan 0.000 0.445 1134 F N 2.898 122.858 119.950 0.017 0.000 2.171 1134 F HA -0.119 4.408 4.527 0.000 0.000 0.300 1134 F C 1.833 177.639 175.800 0.011 0.000 1.090 1134 F CA 1.374 59.381 58.000 0.011 0.000 1.293 1134 F CB 0.161 39.166 39.000 0.008 0.000 1.013 1134 F HN 0.534 nan 8.300 nan 0.000 0.486 1135 E N -0.473 119.701 120.200 -0.044 0.000 2.047 1135 E HA -0.217 4.133 4.350 0.000 0.000 0.191 1135 E C 2.330 178.836 176.600 -0.156 0.000 0.987 1135 E CA 1.573 57.888 56.400 -0.142 0.000 0.799 1135 E CB -0.404 29.295 29.700 -0.002 0.000 0.752 1135 E HN 0.455 nan 8.360 nan 0.000 0.449 1136 C N 0.378 119.634 119.300 -0.074 0.000 2.432 1136 C HA -0.129 4.331 4.460 0.000 0.000 0.277 1136 C C 2.842 177.777 174.990 -0.091 0.000 1.249 1136 C CA 1.234 60.218 59.018 -0.057 0.000 1.725 1136 C CB -1.061 26.676 27.740 -0.005 0.000 2.028 1136 C HN 0.513 nan 8.230 nan 0.000 0.477 1137 T N 0.655 115.144 114.554 -0.108 0.000 2.720 1137 T HA -0.180 4.170 4.350 0.000 0.000 0.268 1137 T C 1.768 176.357 174.700 -0.185 0.000 1.037 1137 T CA 2.208 64.239 62.100 -0.114 0.000 1.144 1137 T CB -0.562 68.255 68.868 -0.083 0.000 0.864 1137 T HN 0.613 nan 8.240 nan 0.000 0.444 1138 T N 1.918 116.269 114.554 -0.338 0.000 2.708 1138 T HA -0.033 4.317 4.350 0.000 0.000 0.266 1138 T C 2.411 176.997 174.700 -0.190 0.000 1.037 1138 T CA 1.207 63.100 62.100 -0.344 0.000 1.146 1138 T CB -0.548 67.995 68.868 -0.543 0.000 0.865 1138 T HN 0.451 nan 8.240 nan 0.000 0.435 1139 A N 0.979 123.705 122.820 -0.157 0.000 1.933 1139 A HA 0.049 4.369 4.320 0.000 0.000 0.218 1139 A C 2.303 179.840 177.584 -0.077 0.000 1.175 1139 A CA 1.110 53.088 52.037 -0.099 0.000 0.628 1139 A CB -0.785 18.169 19.000 -0.077 0.000 0.814 1139 A HN 0.464 nan 8.150 nan 0.000 0.444 1140 L N -0.677 120.502 121.223 -0.074 0.000 2.056 1140 L HA -0.147 4.193 4.340 0.000 0.000 0.207 1140 L C 2.522 179.360 176.870 -0.054 0.000 1.078 1140 L CA 1.029 55.838 54.840 -0.053 0.000 0.749 1140 L CB -0.456 41.580 42.059 -0.039 0.000 0.901 1140 L HN 0.247 nan 8.230 nan 0.000 0.433 1141 V N -0.343 119.531 119.914 -0.067 0.000 2.358 1141 V HA -0.241 3.879 4.120 0.000 0.000 0.246 1141 V C 2.335 178.395 176.094 -0.057 0.000 1.047 1141 V CA 1.671 63.936 62.300 -0.058 0.000 1.035 1141 V CB -0.436 31.350 31.823 -0.062 0.000 0.658 1141 V HN 0.447 nan 8.190 nan 0.000 0.452 1142 E N 0.296 120.457 120.200 -0.066 0.000 2.106 1142 E HA -0.167 4.183 4.350 0.000 0.000 0.192 1142 E C 2.332 178.900 176.600 -0.053 0.000 0.984 1142 E CA 1.236 57.602 56.400 -0.057 0.000 0.806 1142 E CB -0.285 29.378 29.700 -0.061 0.000 0.750 1142 E HN 0.600 nan 8.360 nan 0.000 0.458 1143 A N 1.613 124.400 122.820 -0.054 0.000 1.898 1143 A HA -0.094 4.226 4.320 0.000 0.000 0.216 1143 A C 2.416 179.964 177.584 -0.059 0.000 1.181 1143 A CA 1.596 53.602 52.037 -0.053 0.000 0.620 1143 A CB -0.605 18.366 19.000 -0.049 0.000 0.819 1143 A HN 0.286 nan 8.150 nan 0.000 0.442 1144 A N -0.288 122.499 122.820 -0.054 0.000 1.908 1144 A HA -0.204 4.116 4.320 0.000 0.000 0.218 1144 A C 2.099 179.647 177.584 -0.060 0.000 1.181 1144 A CA 2.277 54.280 52.037 -0.056 0.000 0.627 1144 A CB -0.457 18.519 19.000 -0.041 0.000 0.818 1144 A HN 0.469 nan 8.150 nan 0.000 0.445 1145 K N 0.171 120.540 120.400 -0.052 0.000 2.097 1145 K HA -0.129 4.191 4.320 0.000 0.000 0.206 1145 K C 2.360 178.930 176.600 -0.050 0.000 1.049 1145 K CA 1.628 57.887 56.287 -0.047 0.000 0.933 1145 K CB -0.219 32.257 32.500 -0.040 0.000 0.717 1145 K HN 0.615 nan 8.250 nan 0.000 0.442 1146 S N 0.279 115.947 115.700 -0.053 0.000 2.428 1146 S HA -0.106 4.364 4.470 0.000 0.000 0.230 1146 S C 1.729 176.290 174.600 -0.065 0.000 1.014 1146 S CA 1.008 59.176 58.200 -0.052 0.000 0.957 1146 S CB -0.419 62.752 63.200 -0.048 0.000 0.784 1146 S HN 0.431 nan 8.310 nan 0.000 0.499 1147 I N -2.408 118.108 120.570 -0.089 0.000 3.956 1147 I HA 0.599 4.769 4.170 0.000 0.000 0.333 1147 I C 1.276 177.312 176.117 -0.135 0.000 1.302 1147 I CA 0.330 61.554 61.300 -0.128 0.000 1.122 1147 I CB -0.019 37.870 38.000 -0.185 0.000 1.013 1147 I HN 0.278 nan 8.210 nan 0.000 0.405 1148 G N 1.334 110.081 108.800 -0.088 0.000 2.147 1148 G HA2 -0.185 3.775 3.960 0.000 0.000 0.244 1148 G HA3 -0.185 3.775 3.960 0.000 0.000 0.244 1148 G C 0.422 175.307 174.900 -0.026 0.000 1.005 1148 G CA 0.031 45.100 45.100 -0.051 0.000 0.713 1148 G HN 0.991 nan 8.290 nan 0.000 0.515 1149 A N 0.173 122.968 122.820 -0.041 0.000 2.407 1149 A HA 0.723 5.043 4.320 0.000 0.000 0.248 1149 A C 1.059 178.656 177.584 0.022 0.000 1.082 1149 A CA 0.994 53.066 52.037 0.057 0.000 0.785 1149 A CB 0.341 19.398 19.000 0.094 0.000 1.020 1149 A HN 1.892 nan 8.150 nan 0.000 0.489 1150 T N 0.529 115.104 114.554 0.034 0.000 2.761 1150 T HA 0.509 4.859 4.350 0.000 0.000 0.296 1150 T C 0.017 174.653 174.700 -0.107 0.000 0.934 1150 T CA -0.002 62.072 62.100 -0.044 0.000 1.091 1150 T CB -0.002 68.856 68.868 -0.018 0.000 0.896 1150 T HN 0.537 nan 8.240 nan 0.000 0.515 1151 T N 4.578 118.996 114.554 -0.227 0.000 2.863 1151 T HA 0.445 4.795 4.350 0.000 0.000 0.285 1151 T C -0.822 173.615 174.700 -0.439 0.000 1.009 1151 T CA -0.754 61.222 62.100 -0.206 0.000 0.989 1151 T CB 0.920 69.731 68.868 -0.095 0.000 1.004 1151 T HN 0.732 nan 8.240 nan 0.000 0.455 1152 H N 0.875 119.960 119.070 0.024 0.000 2.538 1152 H HA 0.582 5.138 4.556 0.000 0.000 0.353 1152 H C -1.002 174.338 175.328 0.020 0.000 1.109 1152 H CA -0.598 55.470 56.048 0.034 0.000 1.192 1152 H CB 1.881 31.664 29.762 0.035 0.000 1.555 1152 H HN 0.251 nan 8.280 nan 0.000 0.518 1153 V N 2.211 122.198 119.914 0.122 0.000 2.409 1153 V HA 0.687 4.807 4.120 0.000 0.000 0.291 1153 V C 0.503 176.641 176.094 0.073 0.000 1.020 1153 V CA -0.212 62.130 62.300 0.071 0.000 0.848 1153 V CB 1.308 33.156 31.823 0.042 0.000 0.990 1153 V HN 1.112 nan 8.190 nan 0.000 0.430 1154 G N 3.303 112.133 108.800 0.051 0.000 2.399 1154 G HA2 0.395 4.355 3.960 0.000 0.000 0.256 1154 G HA3 0.395 4.355 3.960 0.000 0.000 0.256 1154 G C -1.519 173.388 174.900 0.011 0.000 1.236 1154 G CA -0.404 44.718 45.100 0.038 0.000 0.914 1154 G HN 0.498 nan 8.290 nan 0.000 0.482 1155 V N 0.702 120.612 119.914 -0.006 0.000 2.567 1155 V HA 0.682 4.802 4.120 0.000 0.000 0.289 1155 V C 0.256 176.303 176.094 -0.080 0.000 1.049 1155 V CA -0.125 62.152 62.300 -0.038 0.000 0.969 1155 V CB 1.402 33.202 31.823 -0.038 0.000 0.995 1155 V HN 0.778 nan 8.190 nan 0.000 0.471 1156 T N 3.409 117.902 114.554 -0.102 0.000 2.863 1156 T HA 0.663 5.013 4.350 0.000 0.000 0.285 1156 T C -0.171 174.404 174.700 -0.208 0.000 1.009 1156 T CA -0.293 61.724 62.100 -0.139 0.000 0.989 1156 T CB 1.653 70.472 68.868 -0.080 0.000 1.004 1156 T HN 0.904 nan 8.240 nan 0.000 0.455 1157 A N 2.169 124.807 122.820 -0.303 0.000 2.260 1157 A HA 0.641 4.961 4.320 0.000 0.000 0.308 1157 A C 0.265 177.792 177.584 -0.096 0.000 1.254 1157 A CA -0.462 51.356 52.037 -0.365 0.000 0.874 1157 A CB 0.474 19.059 19.000 -0.692 0.000 1.153 1157 A HN 0.621 nan 8.150 nan 0.000 0.527 1158 S N 1.992 117.649 115.700 -0.071 0.000 2.498 1158 S HA 0.535 5.005 4.470 0.000 0.000 0.324 1158 S C -0.091 174.523 174.600 0.023 0.000 1.071 1158 S CA -0.302 57.897 58.200 -0.003 0.000 1.113 1158 S CB 0.360 63.551 63.200 -0.015 0.000 0.976 1158 S HN 1.078 nan 8.310 nan 0.000 0.462 1159 S N 3.415 119.130 115.700 0.025 0.000 2.501 1159 S HA 0.374 4.844 4.470 0.000 0.000 0.301 1159 S C 0.444 175.031 174.600 -0.021 0.000 1.096 1159 S CA -0.606 57.589 58.200 -0.009 0.000 1.063 1159 S CB 1.284 64.411 63.200 -0.123 0.000 1.042 1159 S HN 0.668 nan 8.310 nan 0.000 0.494 1160 D N 2.041 122.437 120.400 -0.006 0.000 2.350 1160 D HA 0.081 4.721 4.640 0.000 0.000 0.216 1160 D C 0.857 177.145 176.300 -0.019 0.000 0.968 1160 D CA 1.032 55.032 54.000 -0.000 0.000 0.894 1160 D CB 0.099 40.915 40.800 0.027 0.000 0.909 1160 D HN 0.751 nan 8.370 nan 0.000 0.520 1161 T N -3.973 110.536 114.554 -0.075 0.000 2.916 1161 T HA 0.310 4.660 4.350 0.000 0.000 0.292 1161 T C 0.487 175.136 174.700 -0.085 0.000 1.055 1161 T CA -0.913 61.160 62.100 -0.047 0.000 1.009 1161 T CB 1.296 70.127 68.868 -0.061 0.000 1.118 1161 T HN -0.100 nan 8.240 nan 0.000 0.497 1162 F N -0.128 119.700 119.950 -0.204 0.000 2.473 1162 F HA 0.232 4.759 4.527 0.000 0.000 0.294 1162 F C 0.973 176.452 175.800 -0.535 0.000 1.103 1162 F CA 0.538 58.304 58.000 -0.389 0.000 1.442 1162 F CB -0.008 38.717 39.000 -0.459 0.000 1.097 1162 F HN 0.670 nan 8.300 nan 0.000 0.547 1163 Y N 0.833 121.104 120.300 -0.048 0.000 2.344 1163 Y HA 0.158 4.708 4.550 -0.000 0.000 0.261 1163 Y C -0.451 175.278 175.900 -0.286 0.000 1.080 1163 Y CA 0.491 58.509 58.100 -0.136 0.000 1.151 1163 Y CB -1.936 36.531 38.460 0.010 0.000 1.059 1163 Y HN -0.209 nan 8.280 nan 0.000 0.490 1164 P HA -0.091 nan 4.420 nan 0.000 0.216 1164 P C 1.543 178.563 177.300 -0.466 0.000 1.153 1164 P CA 2.197 65.156 63.100 -0.235 0.000 0.848 1164 P CB -0.238 31.380 31.700 -0.137 0.000 0.787 1165 G N 0.075 108.492 108.800 -0.639 0.000 2.470 1165 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 1165 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 1165 G C 1.330 175.801 174.900 -0.716 0.000 1.121 1165 G CA 0.336 44.815 45.100 -1.035 0.000 0.766 1165 G HN 0.384 nan 8.290 nan 0.000 0.553 1166 Q N -0.442 118.911 119.800 -0.744 0.000 2.201 1166 Q HA 0.226 4.566 4.340 0.000 0.000 0.217 1166 Q C -0.012 175.655 176.000 -0.554 0.000 0.860 1166 Q CA -0.283 54.849 55.803 -1.118 0.000 0.984 1166 Q CB 0.382 28.343 28.738 -1.295 0.000 1.095 1166 Q HN 0.555 nan 8.270 nan 0.000 0.477 1167 E N 1.548 121.539 120.200 -0.347 0.000 2.269 1167 E HA -0.239 4.111 4.350 0.000 0.000 0.223 1167 E C -0.890 175.530 176.600 -0.300 0.000 1.244 1167 E CA 0.185 56.429 56.400 -0.260 0.000 0.713 1167 E CB -0.359 29.338 29.700 -0.006 0.000 1.178 1167 E HN 0.361 nan 8.360 nan 0.000 0.370 1168 R N 0.110 120.421 120.500 -0.315 0.000 2.254 1168 R HA 0.189 4.529 4.340 0.000 0.000 0.318 1168 R C 0.310 176.476 176.300 -0.224 0.000 1.031 1168 R CA -0.180 55.828 56.100 -0.154 0.000 0.905 1168 R CB 0.484 30.755 30.300 -0.049 0.000 1.050 1168 R HN 0.197 nan 8.270 nan 0.000 0.456 1169 Y N -0.327 120.004 120.300 0.051 0.000 2.478 1169 Y HA 0.022 4.572 4.550 -0.000 0.000 0.261 1169 Y C 0.701 176.628 175.900 0.045 0.000 1.127 1169 Y CA -0.024 58.101 58.100 0.042 0.000 1.288 1169 Y CB 0.441 38.916 38.460 0.025 0.000 1.084 1169 Y HN 0.499 nan 8.280 nan 0.000 0.530 1170 D N 1.440 121.954 120.400 0.190 0.000 2.558 1170 D HA 0.143 4.783 4.640 0.000 0.000 0.221 1170 D C -0.057 176.307 176.300 0.106 0.000 1.143 1170 D CA 0.137 54.221 54.000 0.140 0.000 1.010 1170 D CB -0.148 40.734 40.800 0.137 0.000 1.068 1170 D HN 0.242 nan 8.370 nan 0.000 0.511 1171 T N -1.646 112.939 114.554 0.052 0.000 2.716 1171 T HA 0.156 4.506 4.350 0.000 0.000 0.286 1171 T C 0.913 175.618 174.700 0.009 0.000 1.052 1171 T CA -0.823 61.260 62.100 -0.028 0.000 1.024 1171 T CB 0.323 69.150 68.868 -0.068 0.000 1.349 1171 T HN 0.142 nan 8.240 nan 0.000 0.525 1172 Y N 1.372 121.604 120.300 -0.113 0.000 2.128 1172 Y HA -0.140 4.410 4.550 0.000 0.000 0.284 1172 Y C 2.737 178.616 175.900 -0.034 0.000 1.154 1172 Y CA 2.656 60.713 58.100 -0.071 0.000 1.149 1172 Y CB -0.217 38.192 38.460 -0.085 0.000 0.976 1172 Y HN 0.736 nan 8.280 nan 0.000 0.505 1173 S N -1.079 114.524 115.700 -0.161 0.000 2.458 1173 S HA 0.171 4.641 4.470 0.000 0.000 0.223 1173 S C 1.762 176.301 174.600 -0.101 0.000 1.019 1173 S CA 0.556 58.632 58.200 -0.207 0.000 0.937 1173 S CB -0.295 62.878 63.200 -0.046 0.000 0.788 1173 S HN 0.984 nan 8.310 nan 0.000 0.511 1174 G N 2.011 110.796 108.800 -0.024 0.000 2.153 1174 G HA2 -0.299 3.661 3.960 0.000 0.000 0.252 1174 G HA3 -0.299 3.661 3.960 0.000 0.000 0.252 1174 G C -0.036 174.962 174.900 0.164 0.000 0.994 1174 G CA 0.429 45.568 45.100 0.065 0.000 0.698 1174 G HN 1.024 nan 8.290 nan 0.000 0.521 1175 R N -1.606 118.957 120.500 0.106 0.000 2.774 1175 R HA 0.781 5.121 4.340 0.000 0.000 0.272 1175 R C -1.472 174.847 176.300 0.032 0.000 1.000 1175 R CA -0.893 55.295 56.100 0.147 0.000 0.906 1175 R CB 1.891 32.249 30.300 0.097 0.000 1.227 1175 R HN 0.305 nan 8.270 nan 0.000 0.468 1176 V N 2.416 122.363 119.914 0.056 0.000 2.540 1176 V HA 0.282 4.402 4.120 0.000 0.000 0.302 1176 V C 0.105 176.258 176.094 0.098 0.000 1.035 1176 V CA -1.029 61.255 62.300 -0.026 0.000 0.873 1176 V CB 1.752 33.441 31.823 -0.223 0.000 0.992 1176 V HN 0.675 nan 8.190 nan 0.000 0.428 1177 V N 5.867 125.860 119.914 0.132 0.000 2.814 1177 V HA -0.014 4.106 4.120 0.000 0.000 0.307 1177 V C 1.953 178.152 176.094 0.176 0.000 1.089 1177 V CA 0.880 63.283 62.300 0.171 0.000 1.212 1177 V CB 0.700 32.659 31.823 0.227 0.000 0.912 1177 V HN 0.985 nan 8.190 nan 0.000 0.497 1178 R N 3.713 124.291 120.500 0.129 0.000 2.159 1178 R HA -0.294 4.046 4.340 0.000 0.000 0.249 1178 R C 1.959 178.306 176.300 0.077 0.000 1.136 1178 R CA 2.866 59.023 56.100 0.095 0.000 0.951 1178 R CB -0.705 29.639 30.300 0.073 0.000 0.876 1178 R HN 1.013 nan 8.270 nan 0.000 0.440 1179 H N -0.919 118.134 119.070 -0.028 0.000 2.390 1179 H HA -0.163 4.393 4.556 0.000 0.000 0.298 1179 H C 1.260 176.407 175.328 -0.302 0.000 1.106 1179 H CA 2.404 58.340 56.048 -0.188 0.000 1.297 1179 H CB -0.261 29.336 29.762 -0.275 0.000 1.375 1179 H HN 0.308 nan 8.280 nan 0.000 0.509 1180 F N -0.259 119.658 119.950 -0.054 0.000 2.721 1180 F HA 0.229 4.756 4.527 0.000 0.000 0.301 1180 F C 0.986 176.748 175.800 -0.064 0.000 1.096 1180 F CA -0.262 57.681 58.000 -0.096 0.000 1.308 1180 F CB 0.341 39.339 39.000 -0.003 0.000 1.086 1180 F HN -0.150 nan 8.300 nan 0.000 0.587 1181 K N 0.585 121.044 120.400 0.099 0.000 2.436 1181 K HA 0.246 4.566 4.320 0.000 0.000 0.282 1181 K C 1.113 177.736 176.600 0.039 0.000 1.044 1181 K CA 0.910 57.269 56.287 0.120 0.000 1.028 1181 K CB 0.141 32.709 32.500 0.114 0.000 0.919 1181 K HN 0.360 nan 8.250 nan 0.000 0.474 1182 G N 2.165 111.008 108.800 0.071 0.000 2.162 1182 G HA2 -0.336 3.624 3.960 0.000 0.000 0.260 1182 G HA3 -0.336 3.624 3.960 0.000 0.000 0.260 1182 G C 0.801 175.636 174.900 -0.108 0.000 0.976 1182 G CA 0.830 45.925 45.100 -0.009 0.000 0.655 1182 G HN 0.719 nan 8.290 nan 0.000 0.533 1183 S N -0.715 114.924 115.700 -0.103 0.000 2.387 1183 S HA 0.055 4.525 4.470 0.000 0.000 0.226 1183 S C 2.272 176.655 174.600 -0.362 0.000 1.026 1183 S CA 1.597 59.599 58.200 -0.331 0.000 0.972 1183 S CB -0.255 62.894 63.200 -0.085 0.000 0.814 1183 S HN 0.744 nan 8.310 nan 0.000 0.477 1184 M N 1.619 121.245 119.600 0.043 0.000 2.117 1184 M HA -0.092 4.388 4.480 0.000 0.000 0.262 1184 M C 2.352 178.684 176.300 0.053 0.000 1.065 1184 M CA 2.075 57.499 55.300 0.207 0.000 1.114 1184 M CB -0.308 32.468 32.600 0.294 0.000 1.361 1184 M HN 0.492 nan 8.290 nan 0.000 0.408 1185 E N 0.036 120.233 120.200 -0.005 0.000 2.085 1185 E HA -0.252 4.098 4.350 0.000 0.000 0.194 1185 E C 1.847 178.395 176.600 -0.087 0.000 0.994 1185 E CA 1.555 57.937 56.400 -0.030 0.000 0.801 1185 E CB -0.051 29.630 29.700 -0.031 0.000 0.743 1185 E HN 0.577 nan 8.360 nan 0.000 0.453 1186 E N -0.306 119.757 120.200 -0.229 0.000 2.051 1186 E HA -0.186 4.164 4.350 0.000 0.000 0.192 1186 E C 1.878 178.386 176.600 -0.153 0.000 0.991 1186 E CA 1.301 57.525 56.400 -0.294 0.000 0.799 1186 E CB -0.297 29.076 29.700 -0.546 0.000 0.748 1186 E HN 0.511 nan 8.360 nan 0.000 0.449 1187 W N 1.260 122.555 121.300 -0.009 0.000 2.363 1187 W HA -0.168 4.492 4.660 0.000 0.000 0.296 1187 W C 2.566 179.048 176.519 -0.062 0.000 1.212 1187 W CA 0.185 57.501 57.345 -0.048 0.000 1.260 1187 W CB -0.229 29.166 29.460 -0.109 0.000 1.131 1187 W HN 0.194 nan 8.180 nan 0.000 0.530 1188 Q N 0.540 120.427 119.800 0.144 0.000 2.061 1188 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 1188 Q C 2.466 178.503 176.000 0.062 0.000 0.984 1188 Q CA 2.211 58.057 55.803 0.072 0.000 0.846 1188 Q CB -0.473 28.292 28.738 0.045 0.000 0.902 1188 Q HN 0.275 nan 8.270 nan 0.000 0.421 1189 A N -0.164 122.683 122.820 0.044 0.000 2.015 1189 A HA -0.112 4.208 4.320 0.000 0.000 0.219 1189 A C 1.771 179.385 177.584 0.050 0.000 1.163 1189 A CA 1.088 53.144 52.037 0.031 0.000 0.646 1189 A CB -0.282 18.720 19.000 0.004 0.000 0.806 1189 A HN 0.377 nan 8.150 nan 0.000 0.448 1190 M N -1.324 118.327 119.600 0.085 0.000 2.561 1190 M HA 0.171 4.651 4.480 0.000 0.000 0.238 1190 M C 1.310 177.663 176.300 0.088 0.000 1.131 1190 M CA 0.758 56.120 55.300 0.103 0.000 1.046 1190 M CB 0.307 33.015 32.600 0.179 0.000 1.532 1190 M HN 0.602 nan 8.290 nan 0.000 0.497 1191 G N 0.572 109.418 108.800 0.077 0.000 2.157 1191 G HA2 -0.207 3.753 3.960 0.000 0.000 0.248 1191 G HA3 -0.207 3.753 3.960 0.000 0.000 0.248 1191 G C 0.086 175.012 174.900 0.043 0.000 0.979 1191 G CA -0.163 44.975 45.100 0.063 0.000 0.650 1191 G HN 0.305 nan 8.290 nan 0.000 0.529 1192 V N 1.719 121.655 119.914 0.036 0.000 2.617 1192 V HA 0.150 4.270 4.120 0.000 0.000 0.304 1192 V C 1.882 177.926 176.094 -0.084 0.000 1.040 1192 V CA 1.255 63.531 62.300 -0.040 0.000 1.149 1192 V CB 1.127 32.904 31.823 -0.076 0.000 0.914 1192 V HN 0.410 nan 8.190 nan 0.000 0.487 1193 M N 3.201 122.737 119.600 -0.106 0.000 2.248 1193 M HA 0.079 4.559 4.480 0.000 0.000 0.265 1193 M C 0.703 176.901 176.300 -0.170 0.000 1.079 1193 M CA 1.135 56.358 55.300 -0.127 0.000 1.150 1193 M CB 0.008 32.553 32.600 -0.092 0.000 1.366 1193 M HN 0.972 nan 8.290 nan 0.000 0.433 1194 N N -1.763 116.816 118.700 -0.202 0.000 3.116 1194 N HA 0.184 4.924 4.740 0.000 0.000 0.244 1194 N C -1.922 173.425 175.510 -0.271 0.000 1.485 1194 N CA -0.692 52.243 53.050 -0.192 0.000 0.884 1194 N CB 1.142 39.572 38.487 -0.094 0.000 1.415 1194 N HN 0.011 nan 8.380 nan 0.000 0.524 1195 Y N -0.557 119.687 120.300 -0.092 0.000 2.409 1195 Y HA 0.464 5.014 4.550 -0.000 0.000 0.339 1195 Y C 0.197 176.040 175.900 -0.095 0.000 1.033 1195 Y CA -0.367 57.664 58.100 -0.114 0.000 1.094 1195 Y CB 1.794 40.168 38.460 -0.143 0.000 1.210 1195 Y HN 0.780 nan 8.280 nan 0.000 0.456 1196 E N 0.342 120.604 120.200 0.102 0.000 2.391 1196 E HA 0.480 4.830 4.350 0.000 0.000 0.256 1196 E C -1.043 175.580 176.600 0.038 0.000 0.975 1196 E CA -0.801 55.631 56.400 0.054 0.000 0.881 1196 E CB 1.145 30.865 29.700 0.033 0.000 1.728 1196 E HN 0.528 nan 8.360 nan 0.000 0.446 1197 M N -0.542 119.076 119.600 0.029 0.000 2.340 1197 M HA 0.354 4.834 4.480 0.000 0.000 0.345 1197 M C -0.134 176.175 176.300 0.015 0.000 1.008 1197 M CA 0.219 55.532 55.300 0.020 0.000 0.987 1197 M CB 0.697 33.314 32.600 0.029 0.000 1.598 1197 M HN 0.514 nan 8.290 nan 0.000 0.569 1198 E N -0.675 119.532 120.200 0.012 0.000 2.505 1198 E HA 0.063 4.413 4.350 0.000 0.000 0.212 1198 E C 1.838 178.435 176.600 -0.005 0.000 0.825 1198 E CA 0.634 57.037 56.400 0.005 0.000 1.333 1198 E CB 0.408 30.113 29.700 0.008 0.000 1.319 1198 E HN 0.307 nan 8.360 nan 0.000 0.658 1199 S N 0.918 116.616 115.700 -0.003 0.000 2.382 1199 S HA -0.114 4.356 4.470 0.000 0.000 0.228 1199 S C 2.224 176.818 174.600 -0.010 0.000 1.027 1199 S CA 0.992 59.187 58.200 -0.009 0.000 0.991 1199 S CB -0.312 62.884 63.200 -0.007 0.000 0.823 1199 S HN 0.230 nan 8.310 nan 0.000 0.469 1200 A N 1.760 124.579 122.820 -0.003 0.000 1.908 1200 A HA -0.056 4.264 4.320 0.000 0.000 0.218 1200 A C 2.440 180.031 177.584 0.011 0.000 1.181 1200 A CA 2.180 54.224 52.037 0.011 0.000 0.627 1200 A CB -1.656 17.355 19.000 0.020 0.000 0.818 1200 A HN 0.568 nan 8.150 nan 0.000 0.445 1201 T N -0.132 114.421 114.554 -0.002 0.000 2.737 1201 T HA -0.095 4.255 4.350 0.000 0.000 0.265 1201 T C 1.873 176.504 174.700 -0.115 0.000 1.038 1201 T CA 1.429 63.516 62.100 -0.021 0.000 1.144 1201 T CB -0.392 68.473 68.868 -0.006 0.000 0.866 1201 T HN 0.334 nan 8.240 nan 0.000 0.434 1202 L N 1.099 122.257 121.223 -0.108 0.000 1.989 1202 L HA -0.020 4.320 4.340 0.000 0.000 0.211 1202 L C 2.162 178.944 176.870 -0.146 0.000 1.071 1202 L CA 1.731 56.473 54.840 -0.162 0.000 0.749 1202 L CB -0.694 41.303 42.059 -0.103 0.000 0.890 1202 L HN 0.249 nan 8.230 nan 0.000 0.431 1203 L N -1.440 119.745 121.223 -0.064 0.000 2.056 1203 L HA -0.165 4.175 4.340 0.000 0.000 0.207 1203 L C 2.347 179.218 176.870 0.000 0.000 1.078 1203 L CA 1.596 56.426 54.840 -0.016 0.000 0.749 1203 L CB -1.117 40.955 42.059 0.021 0.000 0.901 1203 L HN 0.282 nan 8.230 nan 0.000 0.433 1204 T N 0.600 115.153 114.554 -0.002 0.000 2.746 1204 T HA -0.214 4.136 4.350 0.000 0.000 0.267 1204 T C 1.865 176.470 174.700 -0.157 0.000 1.039 1204 T CA 1.913 64.027 62.100 0.022 0.000 1.142 1204 T CB -0.225 68.682 68.868 0.065 0.000 0.866 1204 T HN 0.442 nan 8.240 nan 0.000 0.444 1205 M N 0.253 119.635 119.600 -0.364 0.000 2.175 1205 M HA -0.010 4.470 4.480 0.000 0.000 0.264 1205 M C 2.231 178.268 176.300 -0.437 0.000 1.063 1205 M CA 1.507 56.357 55.300 -0.750 0.000 1.119 1205 M CB -1.013 30.683 32.600 -1.508 0.000 1.377 1205 M HN 0.176 nan 8.290 nan 0.000 0.415 1206 C N 1.461 120.590 119.300 -0.285 0.000 2.476 1206 C HA 0.145 4.605 4.460 0.000 0.000 0.278 1206 C C 3.252 178.226 174.990 -0.027 0.000 1.274 1206 C CA 0.998 59.931 59.018 -0.142 0.000 1.713 1206 C CB -1.239 26.450 27.740 -0.085 0.000 2.039 1206 C HN 0.765 nan 8.230 nan 0.000 0.484 1207 A N 0.929 123.770 122.820 0.034 0.000 2.067 1207 A HA -0.100 4.220 4.320 0.000 0.000 0.219 1207 A C 2.096 179.788 177.584 0.180 0.000 1.158 1207 A CA 1.971 54.108 52.037 0.166 0.000 0.661 1207 A CB -0.515 18.669 19.000 0.307 0.000 0.801 1207 A HN 0.710 nan 8.150 nan 0.000 0.452 1208 S N -2.020 113.665 115.700 -0.025 0.000 2.557 1208 S HA 0.222 4.692 4.470 0.000 0.000 0.223 1208 S C 0.796 175.361 174.600 -0.059 0.000 0.969 1208 S CA 0.052 58.158 58.200 -0.156 0.000 0.927 1208 S CB 0.113 63.000 63.200 -0.522 0.000 0.806 1208 S HN 0.612 nan 8.310 nan 0.000 0.489 1209 Q N 0.210 119.997 119.800 -0.022 0.000 2.064 1209 Q HA 0.334 4.674 4.340 0.000 0.000 0.213 1209 Q C 0.697 176.716 176.000 0.031 0.000 0.779 1209 Q CA 0.083 55.887 55.803 0.001 0.000 1.032 1209 Q CB 1.126 29.849 28.738 -0.024 0.000 1.203 1209 Q HN 0.633 nan 8.270 nan 0.000 0.457 1210 G N 1.482 110.312 108.800 0.049 0.000 2.153 1210 G HA2 -0.272 3.688 3.960 0.000 0.000 0.252 1210 G HA3 -0.272 3.688 3.960 0.000 0.000 0.252 1210 G C -0.070 174.874 174.900 0.073 0.000 0.994 1210 G CA 0.174 45.311 45.100 0.062 0.000 0.698 1210 G HN 0.253 nan 8.290 nan 0.000 0.521 1211 L N -0.183 121.088 121.223 0.080 0.000 2.322 1211 L HA 0.610 4.950 4.340 0.000 0.000 0.279 1211 L C 1.009 177.958 176.870 0.131 0.000 1.036 1211 L CA -1.088 53.831 54.840 0.131 0.000 0.807 1211 L CB 1.267 43.433 42.059 0.180 0.000 1.226 1211 L HN 0.052 nan 8.230 nan 0.000 0.433 1212 R N 1.946 122.535 120.500 0.148 0.000 2.308 1212 R HA 0.725 5.065 4.340 0.000 0.000 0.305 1212 R C -0.615 175.786 176.300 0.169 0.000 1.053 1212 R CA -0.393 55.780 56.100 0.122 0.000 0.957 1212 R CB 1.430 31.779 30.300 0.080 0.000 1.022 1212 R HN 0.722 nan 8.270 nan 0.000 0.461 1213 A N 1.483 124.377 122.820 0.123 0.000 2.475 1213 A HA 0.823 5.143 4.320 0.000 0.000 0.301 1213 A C -0.735 176.893 177.584 0.074 0.000 1.059 1213 A CA -0.640 51.471 52.037 0.123 0.000 0.710 1213 A CB 2.238 21.287 19.000 0.082 0.000 1.288 1213 A HN 0.758 nan 8.150 nan 0.000 0.408 1214 G N 0.373 109.212 108.800 0.065 0.000 2.642 1214 G HA2 0.634 4.594 3.960 0.000 0.000 0.293 1214 G HA3 0.634 4.594 3.960 0.000 0.000 0.293 1214 G C -1.287 173.632 174.900 0.033 0.000 1.341 1214 G CA -0.462 44.659 45.100 0.035 0.000 0.916 1214 G HN 0.578 nan 8.290 nan 0.000 0.474 1215 M N 1.410 121.022 119.600 0.020 0.000 2.271 1215 M HA 0.512 4.992 4.480 0.000 0.000 0.285 1215 M C -1.653 174.655 176.300 0.013 0.000 1.059 1215 M CA -0.732 54.579 55.300 0.018 0.000 0.940 1215 M CB 1.740 34.348 32.600 0.014 0.000 1.636 1215 M HN 0.471 nan 8.290 nan 0.000 0.460 1216 V N 3.476 123.399 119.914 0.015 0.000 2.760 1216 V HA 0.984 5.104 4.120 0.000 0.000 0.309 1216 V C -1.430 174.675 176.094 0.019 0.000 1.077 1216 V CA -0.225 62.084 62.300 0.015 0.000 0.910 1216 V CB 1.942 33.772 31.823 0.010 0.000 1.008 1216 V HN 0.995 nan 8.190 nan 0.000 0.424 1217 A N 4.012 126.845 122.820 0.022 0.000 2.539 1217 A HA 0.940 5.260 4.320 0.000 0.000 0.296 1217 A C -0.174 177.427 177.584 0.029 0.000 1.073 1217 A CA -0.171 51.879 52.037 0.023 0.000 0.700 1217 A CB 1.912 20.923 19.000 0.018 0.000 1.296 1217 A HN 1.528 nan 8.150 nan 0.000 0.405 1218 G N -0.140 108.676 108.800 0.027 0.000 2.367 1218 G HA2 0.523 4.483 3.960 0.000 0.000 0.314 1218 G HA3 0.523 4.483 3.960 0.000 0.000 0.314 1218 G C -0.571 174.339 174.900 0.017 0.000 1.130 1218 G CA -0.369 44.748 45.100 0.028 0.000 0.864 1218 G HN 0.884 nan 8.290 nan 0.000 0.486 1219 V N 3.295 123.217 119.914 0.014 0.000 2.427 1219 V HA 0.102 4.222 4.120 0.000 0.000 0.268 1219 V C 1.283 177.376 176.094 -0.002 0.000 1.046 1219 V CA 0.022 62.324 62.300 0.002 0.000 0.970 1219 V CB 0.605 32.424 31.823 -0.007 0.000 1.001 1219 V HN 0.762 nan 8.190 nan 0.000 0.476 1220 I N 3.537 124.109 120.570 0.003 0.000 3.708 1220 I HA 0.432 4.602 4.170 0.000 0.000 0.302 1220 I C 0.428 176.548 176.117 0.006 0.000 1.255 1220 I CA 0.572 61.875 61.300 0.004 0.000 1.362 1220 I CB 0.702 38.709 38.000 0.013 0.000 1.100 1220 I HN 0.411 nan 8.210 nan 0.000 0.434 1221 V N 1.025 120.942 119.914 0.005 0.000 3.087 1221 V HA 0.454 4.574 4.120 0.000 0.000 0.306 1221 V C -1.689 174.400 176.094 -0.008 0.000 1.187 1221 V CA -0.663 61.639 62.300 0.004 0.000 0.999 1221 V CB 2.407 34.240 31.823 0.017 0.000 1.049 1221 V HN 0.341 nan 8.190 nan 0.000 0.431 1222 N N 3.770 122.464 118.700 -0.010 0.000 2.446 1222 N HA 0.369 5.109 4.740 0.000 0.000 0.265 1222 N C 0.546 176.054 175.510 -0.004 0.000 0.975 1222 N CA -0.601 52.438 53.050 -0.019 0.000 0.928 1222 N CB 1.678 40.148 38.487 -0.029 0.000 1.160 1222 N HN 0.563 nan 8.380 nan 0.000 0.495 1223 R N 0.741 121.242 120.500 0.003 0.000 2.285 1223 R HA -0.047 4.293 4.340 0.000 0.000 0.213 1223 R C 1.388 177.704 176.300 0.027 0.000 1.068 1223 R CA 0.863 56.977 56.100 0.023 0.000 1.004 1223 R CB -0.666 29.667 30.300 0.055 0.000 0.873 1223 R HN 0.648 nan 8.270 nan 0.000 0.467 1224 T N -1.602 112.960 114.554 0.013 0.000 3.160 1224 T HA -0.003 4.347 4.350 0.000 0.000 0.257 1224 T C 1.326 176.035 174.700 0.015 0.000 1.147 1224 T CA 0.418 62.527 62.100 0.015 0.000 1.064 1224 T CB 0.145 69.017 68.868 0.005 0.000 0.949 1224 T HN 0.342 nan 8.240 nan 0.000 0.526 1225 Q N -0.842 118.967 119.800 0.015 0.000 2.215 1225 Q HA 0.361 4.701 4.340 0.000 0.000 0.257 1225 Q C 0.205 176.218 176.000 0.022 0.000 0.792 1225 Q CA -0.186 55.626 55.803 0.016 0.000 0.958 1225 Q CB 0.842 29.586 28.738 0.011 0.000 1.158 1225 Q HN 0.486 nan 8.270 nan 0.000 0.490 1226 Q N -0.294 119.521 119.800 0.024 0.000 2.472 1226 Q HA 0.275 4.615 4.340 0.000 0.000 0.281 1226 Q C -0.485 175.533 176.000 0.030 0.000 0.997 1226 Q CA -0.197 55.624 55.803 0.030 0.000 0.828 1226 Q CB 2.715 31.469 28.738 0.027 0.000 1.443 1226 Q HN 0.054 nan 8.270 nan 0.000 0.390 1227 E N 0.836 121.060 120.200 0.040 0.000 2.045 1227 E HA 0.099 4.449 4.350 0.000 0.000 0.190 1227 E C 0.172 176.792 176.600 0.033 0.000 0.968 1227 E CA 0.448 56.863 56.400 0.025 0.000 0.813 1227 E CB 0.496 30.232 29.700 0.059 0.000 0.780 1227 E HN 0.360 nan 8.360 nan 0.000 0.455 1228 I N 3.385 124.006 120.570 0.084 0.000 2.352 1228 I HA 0.150 4.320 4.170 0.000 0.000 0.290 1228 I C -1.888 174.278 176.117 0.082 0.000 1.036 1228 I CA -2.126 59.245 61.300 0.119 0.000 1.336 1228 I CB 0.101 38.183 38.000 0.136 0.000 1.407 1228 I HN -0.043 nan 8.210 nan 0.000 0.497 1235 K N 0.786 121.169 120.400 -0.028 0.000 2.283 1235 K HA -0.022 4.298 4.320 0.000 0.000 0.202 1235 K C 1.538 178.123 176.600 -0.026 0.000 1.048 1235 K CA 1.475 57.748 56.287 -0.023 0.000 0.948 1235 K CB 0.088 32.576 32.500 -0.019 0.000 0.742 1235 K HN 0.516 nan 8.250 nan 0.000 0.458 1236 Q N -0.668 119.107 119.800 -0.043 0.000 2.389 1236 Q HA -0.043 4.297 4.340 0.000 0.000 0.204 1236 Q C 1.342 177.274 176.000 -0.112 0.000 0.944 1236 Q CA 0.978 56.746 55.803 -0.057 0.000 0.908 1236 Q CB 0.473 29.164 28.738 -0.078 0.000 1.002 1236 Q HN 0.319 nan 8.270 nan 0.000 0.493 1237 T N 1.043 115.533 114.554 -0.108 0.000 2.809 1237 T HA -0.153 4.197 4.350 0.000 0.000 0.260 1237 T C 1.586 176.281 174.700 -0.008 0.000 1.039 1237 T CA 1.547 63.582 62.100 -0.108 0.000 1.141 1237 T CB -0.059 68.766 68.868 -0.072 0.000 0.869 1237 T HN 0.536 nan 8.240 nan 0.000 0.437 1238 E N 0.918 121.117 120.200 -0.000 0.000 2.208 1238 E HA 0.008 4.358 4.350 0.000 0.000 0.193 1238 E C 2.249 178.869 176.600 0.034 0.000 0.988 1238 E CA 1.014 57.424 56.400 0.018 0.000 0.828 1238 E CB -0.337 29.365 29.700 0.002 0.000 0.763 1238 E HN 0.165 nan 8.360 nan 0.000 0.478 1239 S N -0.146 115.577 115.700 0.038 0.000 2.400 1239 S HA -0.176 4.294 4.470 0.000 0.000 0.232 1239 S C 1.693 176.369 174.600 0.127 0.000 1.025 1239 S CA 1.087 59.323 58.200 0.061 0.000 0.993 1239 S CB -0.392 62.843 63.200 0.058 0.000 0.808 1239 S HN 0.464 nan 8.310 nan 0.000 0.478 1240 H N -0.016 119.047 119.070 -0.013 0.000 2.307 1240 H HA -0.002 4.554 4.556 0.000 0.000 0.303 1240 H C 2.484 177.805 175.328 -0.012 0.000 1.073 1240 H CA 1.030 57.071 56.048 -0.011 0.000 1.338 1240 H CB -0.153 29.605 29.762 -0.008 0.000 1.389 1240 H HN 0.467 nan 8.280 nan 0.000 0.503 1241 A N 0.601 123.499 122.820 0.131 0.000 1.908 1241 A HA -0.141 4.179 4.320 0.000 0.000 0.218 1241 A C 2.659 180.259 177.584 0.027 0.000 1.181 1241 A CA 1.546 53.619 52.037 0.060 0.000 0.627 1241 A CB -0.844 18.185 19.000 0.049 0.000 0.818 1241 A HN 0.205 nan 8.150 nan 0.000 0.445 1242 V N -0.235 119.693 119.914 0.023 0.000 2.307 1242 V HA -0.262 3.858 4.120 0.000 0.000 0.245 1242 V C 2.493 178.583 176.094 -0.008 0.000 1.045 1242 V CA 2.422 64.723 62.300 0.002 0.000 1.024 1242 V CB -0.659 31.160 31.823 -0.007 0.000 0.651 1242 V HN 0.590 nan 8.190 nan 0.000 0.449 1243 K N -0.147 120.249 120.400 -0.008 0.000 2.044 1243 K HA -0.196 4.124 4.320 0.000 0.000 0.210 1243 K C 1.936 178.513 176.600 -0.039 0.000 1.049 1243 K CA 1.910 58.179 56.287 -0.030 0.000 0.927 1243 K CB -0.365 32.105 32.500 -0.050 0.000 0.713 1243 K HN 0.409 nan 8.250 nan 0.000 0.443 1244 I N -0.428 120.119 120.570 -0.037 0.000 2.226 1244 I HA -0.265 3.905 4.170 0.000 0.000 0.245 1244 I C 2.193 178.294 176.117 -0.027 0.000 1.100 1244 I CA 0.881 62.158 61.300 -0.038 0.000 1.374 1244 I CB -0.175 37.807 38.000 -0.030 0.000 1.057 1244 I HN 0.053 nan 8.210 nan 0.000 0.413 1245 V N 0.223 120.128 119.914 -0.016 0.000 2.453 1245 V HA -0.184 3.936 4.120 0.000 0.000 0.247 1245 V C 2.357 178.441 176.094 -0.017 0.000 1.048 1245 V CA 1.507 63.800 62.300 -0.012 0.000 1.049 1245 V CB 0.219 32.041 31.823 -0.002 0.000 0.672 1245 V HN 0.200 nan 8.190 nan 0.000 0.457 1246 V N 0.192 120.095 119.914 -0.020 0.000 2.343 1246 V HA -0.213 3.907 4.120 0.000 0.000 0.247 1246 V C 2.523 178.602 176.094 -0.025 0.000 1.051 1246 V CA 2.298 64.586 62.300 -0.021 0.000 1.036 1246 V CB -0.662 31.148 31.823 -0.023 0.000 0.654 1246 V HN 0.681 nan 8.190 nan 0.000 0.451 1247 E N 0.749 120.931 120.200 -0.030 0.000 2.150 1247 E HA -0.117 4.233 4.350 0.000 0.000 0.193 1247 E C 2.035 178.615 176.600 -0.034 0.000 0.985 1247 E CA 1.458 57.838 56.400 -0.034 0.000 0.814 1247 E CB -0.351 29.325 29.700 -0.042 0.000 0.752 1247 E HN 0.517 nan 8.360 nan 0.000 0.466 1248 A N 0.753 123.553 122.820 -0.033 0.000 1.897 1248 A HA 0.094 4.414 4.320 0.000 0.000 0.215 1248 A C 2.446 180.011 177.584 -0.032 0.000 1.181 1248 A CA 1.621 53.636 52.037 -0.036 0.000 0.620 1248 A CB -0.957 18.022 19.000 -0.035 0.000 0.821 1248 A HN 0.371 nan 8.150 nan 0.000 0.443 1249 A N -0.077 122.727 122.820 -0.027 0.000 1.892 1249 A HA -0.239 4.081 4.320 0.000 0.000 0.218 1249 A C 2.203 179.771 177.584 -0.027 0.000 1.188 1249 A CA 1.941 53.961 52.037 -0.027 0.000 0.631 1249 A CB -0.553 18.433 19.000 -0.024 0.000 0.822 1249 A HN 0.520 nan 8.150 nan 0.000 0.447 1250 R N -0.799 119.686 120.500 -0.025 0.000 2.119 1250 R HA -0.165 4.175 4.340 0.000 0.000 0.246 1250 R C 2.271 178.556 176.300 -0.024 0.000 1.146 1250 R CA 2.097 58.183 56.100 -0.023 0.000 0.962 1250 R CB -0.205 30.081 30.300 -0.023 0.000 0.863 1250 R HN 0.535 nan 8.270 nan 0.000 0.442 1251 R N -0.455 120.028 120.500 -0.029 0.000 2.275 1251 R HA 0.052 4.392 4.340 0.000 0.000 0.199 1251 R C 1.258 177.541 176.300 -0.029 0.000 0.989 1251 R CA 0.503 56.585 56.100 -0.030 0.000 1.016 1251 R CB 0.260 30.538 30.300 -0.037 0.000 0.918 1251 R HN 0.208 nan 8.270 nan 0.000 0.473 1252 L N 0.283 121.488 121.223 -0.029 0.000 2.667 1252 L HA 0.221 4.561 4.340 0.000 0.000 0.232 1252 L C 0.355 177.210 176.870 -0.025 0.000 1.138 1252 L CA -0.175 54.648 54.840 -0.028 0.000 0.921 1252 L CB 0.205 42.246 42.059 -0.030 0.000 1.180 1252 L HN 0.057 nan 8.230 nan 0.000 0.487 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 42.047 42.059 -0.021 0.000 0.961 1253 L HN 0.000 nan 8.230 nan 0.000 0.502