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_B 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 58.186 58.200 -0.024 0.000 1.107 1004 S CB 0.000 63.163 63.200 -0.063 0.000 0.593 1005 D N 1.560 121.959 120.400 -0.002 0.000 2.333 1005 D HA 0.145 4.785 4.640 0.000 0.000 0.208 1005 D C 0.941 177.255 176.300 0.023 0.000 0.984 1005 D CA 1.336 55.342 54.000 0.011 0.000 0.873 1005 D CB 0.481 41.288 40.800 0.012 0.000 0.935 1005 D HN 0.604 nan 8.370 nan 0.000 0.521 1006 V N -2.222 117.703 119.914 0.017 0.000 2.823 1006 V HA 0.376 4.496 4.120 0.000 0.000 0.312 1006 V C 0.702 176.815 176.094 0.033 0.000 1.072 1006 V CA -1.032 61.293 62.300 0.041 0.000 0.937 1006 V CB 1.826 33.666 31.823 0.028 0.000 1.013 1006 V HN -0.156 nan 8.190 nan 0.000 0.430 1007 F N 1.740 121.629 119.950 -0.101 0.000 2.206 1007 F HA 0.076 4.603 4.527 0.000 0.000 0.298 1007 F C 1.816 177.406 175.800 -0.350 0.000 1.090 1007 F CA 2.345 60.207 58.000 -0.230 0.000 1.323 1007 F CB -0.087 38.742 39.000 -0.285 0.000 1.028 1007 F HN 0.847 nan 8.300 nan 0.000 0.492 1008 H N -1.101 117.854 119.070 -0.191 0.000 2.422 1008 H HA 0.204 4.760 4.556 0.000 0.000 0.303 1008 H C 2.148 177.352 175.328 -0.206 0.000 1.033 1008 H CA 1.108 56.997 56.048 -0.265 0.000 1.335 1008 H CB -0.292 29.347 29.762 -0.206 0.000 1.458 1008 H HN 0.097 nan 8.280 nan 0.000 0.556 1009 L N 0.100 121.266 121.223 -0.096 0.000 2.275 1009 L HA 0.029 4.369 4.340 0.000 0.000 0.215 1009 L C 1.000 177.920 176.870 0.083 0.000 1.119 1009 L CA 0.739 55.571 54.840 -0.014 0.000 0.790 1009 L CB -0.654 41.370 42.059 -0.057 0.000 0.919 1009 L HN 0.549 nan 8.230 nan 0.000 0.443 1010 G N 1.439 110.182 108.800 -0.096 0.000 2.350 1010 G HA2 -0.272 3.688 3.960 0.000 0.000 0.298 1010 G HA3 -0.272 3.688 3.960 0.000 0.000 0.298 1010 G C -0.234 174.682 174.900 0.027 0.000 1.037 1010 G CA 0.184 45.208 45.100 -0.127 0.000 1.074 1010 G HN 0.274 nan 8.290 nan 0.000 0.511 1011 L N -0.486 120.742 121.223 0.008 0.000 2.309 1011 L HA 0.889 5.230 4.340 0.000 0.000 0.261 1011 L C 0.679 177.553 176.870 0.005 0.000 1.021 1011 L CA -0.645 54.206 54.840 0.019 0.000 0.823 1011 L CB 2.474 44.550 42.059 0.028 0.000 1.366 1011 L HN 0.386 nan 8.230 nan 0.000 0.423 1012 T N -3.341 111.217 114.554 0.006 0.000 2.932 1012 T HA 0.319 4.669 4.350 0.000 0.000 0.289 1012 T C 0.528 175.231 174.700 0.005 0.000 1.039 1012 T CA -0.801 61.301 62.100 0.004 0.000 1.024 1012 T CB 2.172 71.040 68.868 -0.000 0.000 1.090 1012 T HN 0.604 nan 8.240 nan 0.000 0.496 1013 K N 0.971 121.374 120.400 0.006 0.000 2.113 1013 K HA -0.181 4.139 4.320 0.000 0.000 0.208 1013 K C 2.152 178.753 176.600 0.002 0.000 1.047 1013 K CA 1.661 57.951 56.287 0.005 0.000 0.928 1013 K CB -0.251 32.252 32.500 0.006 0.000 0.716 1013 K HN 0.616 nan 8.250 nan 0.000 0.446 1014 N N 0.794 119.494 118.700 -0.000 0.000 2.104 1014 N HA -0.175 4.565 4.740 0.000 0.000 0.190 1014 N C 1.050 176.556 175.510 -0.005 0.000 1.024 1014 N CA 1.588 54.636 53.050 -0.003 0.000 0.853 1014 N CB -0.228 38.256 38.487 -0.004 0.000 1.008 1014 N HN 0.285 nan 8.380 nan 0.000 0.424 1015 D N 0.689 121.085 120.400 -0.005 0.000 2.228 1015 D HA -0.148 4.492 4.640 0.000 0.000 0.203 1015 D C 1.787 178.083 176.300 -0.005 0.000 0.988 1015 D CA 0.646 54.641 54.000 -0.009 0.000 0.864 1015 D CB -0.050 40.746 40.800 -0.007 0.000 0.928 1015 D HN 0.227 nan 8.370 nan 0.000 0.469 1016 L N 0.406 121.629 121.223 -0.001 0.000 2.341 1016 L HA 0.012 4.352 4.340 0.000 0.000 0.214 1016 L C 0.688 177.556 176.870 -0.004 0.000 1.115 1016 L CA 0.559 55.398 54.840 -0.001 0.000 0.820 1016 L CB -0.244 41.814 42.059 -0.002 0.000 0.944 1016 L HN 0.020 nan 8.230 nan 0.000 0.452 1017 Q N -0.313 119.485 119.800 -0.005 0.000 2.434 1017 Q HA -0.284 4.057 4.340 0.000 0.000 0.299 1017 Q C 1.093 177.089 176.000 -0.007 0.000 1.286 1017 Q CA 0.488 56.288 55.803 -0.005 0.000 0.872 1017 Q CB -2.534 26.201 28.738 -0.004 0.000 1.193 1017 Q HN 0.607 nan 8.270 nan 0.000 0.466 1018 G N -1.582 107.213 108.800 -0.008 0.000 2.148 1018 G HA2 -0.253 3.707 3.960 0.000 0.000 0.254 1018 G HA3 -0.253 3.707 3.960 0.000 0.000 0.254 1018 G C 0.348 175.237 174.900 -0.018 0.000 0.981 1018 G CA 0.336 45.429 45.100 -0.011 0.000 0.670 1018 G HN 1.246 nan 8.290 nan 0.000 0.528 1019 A N 0.041 122.849 122.820 -0.021 0.000 2.531 1019 A HA 0.611 4.932 4.320 0.000 0.000 0.236 1019 A C 1.459 179.012 177.584 -0.053 0.000 1.062 1019 A CA 1.783 53.800 52.037 -0.033 0.000 0.760 1019 A CB 0.259 19.242 19.000 -0.028 0.000 0.995 1019 A HN 1.698 nan 8.150 nan 0.000 0.501 1020 T N -0.210 114.301 114.554 -0.072 0.000 3.087 1020 T HA 0.409 4.759 4.350 0.000 0.000 0.283 1020 T C -0.018 174.579 174.700 -0.172 0.000 0.956 1020 T CA 0.038 62.075 62.100 -0.104 0.000 0.894 1020 T CB -0.543 68.282 68.868 -0.071 0.000 1.160 1020 T HN 0.580 nan 8.240 nan 0.000 0.532 1021 L N 1.635 122.762 121.223 -0.160 0.000 2.386 1021 L HA 0.891 5.231 4.340 0.000 0.000 0.271 1021 L C -1.417 175.337 176.870 -0.193 0.000 0.993 1021 L CA -0.952 53.768 54.840 -0.199 0.000 0.819 1021 L CB 1.878 43.866 42.059 -0.117 0.000 1.294 1021 L HN 0.229 nan 8.230 nan 0.000 0.414 1022 A N 5.579 128.239 122.820 -0.265 0.000 2.371 1022 A HA 0.701 5.021 4.320 0.000 0.000 0.311 1022 A C -1.039 176.521 177.584 -0.039 0.000 1.068 1022 A CA -0.543 51.413 52.037 -0.135 0.000 0.744 1022 A CB 1.183 20.100 19.000 -0.138 0.000 1.239 1022 A HN 0.674 nan 8.150 nan 0.000 0.435 1023 I N 2.630 123.209 120.570 0.014 0.000 2.325 1023 I HA 0.338 4.508 4.170 0.000 0.000 0.291 1023 I C -0.176 175.989 176.117 0.079 0.000 1.019 1023 I CA -0.566 60.759 61.300 0.041 0.000 1.302 1023 I CB 1.658 39.670 38.000 0.020 0.000 1.401 1023 I HN 0.460 nan 8.210 nan 0.000 0.485 1024 V N 6.048 126.025 119.914 0.105 0.000 2.250 1024 V HA 0.505 4.625 4.120 0.000 0.000 0.268 1024 V C -2.489 173.654 176.094 0.081 0.000 1.043 1024 V CA -1.918 60.455 62.300 0.122 0.000 0.814 1024 V CB 0.252 32.184 31.823 0.181 0.000 1.072 1024 V HN 0.447 nan 8.190 nan 0.000 0.451 1025 P HA 0.330 nan 4.420 nan 0.000 0.277 1025 P C 0.931 178.256 177.300 0.041 0.000 1.271 1025 P CA 0.215 63.337 63.100 0.037 0.000 0.795 1025 P CB 1.714 33.424 31.700 0.017 0.000 1.101 1026 G N -0.745 108.068 108.800 0.021 0.000 2.492 1026 G HA2 -0.043 3.918 3.960 0.000 0.000 0.214 1026 G HA3 -0.043 3.918 3.960 0.000 0.000 0.214 1026 G C 0.163 175.059 174.900 -0.006 0.000 1.147 1026 G CA 0.399 45.506 45.100 0.012 0.000 0.809 1026 G HN 0.515 nan 8.290 nan 0.000 0.533 1027 D N 0.286 120.679 120.400 -0.012 0.000 2.317 1027 D HA 0.295 4.935 4.640 0.000 0.000 0.234 1027 D C -1.212 175.078 176.300 -0.018 0.000 1.112 1027 D CA -2.568 51.416 54.000 -0.027 0.000 0.840 1027 D CB 2.170 42.951 40.800 -0.032 0.000 1.078 1027 D HN -0.072 nan 8.370 nan 0.000 0.486 1028 P HA -0.157 nan 4.420 nan 0.000 0.217 1028 P C 0.558 177.858 177.300 -0.001 0.000 1.151 1028 P CA 1.032 64.135 63.100 0.006 0.000 0.849 1028 P CB 0.396 32.092 31.700 -0.007 0.000 0.787 1029 D N -1.197 119.190 120.400 -0.021 0.000 2.312 1029 D HA -0.090 4.550 4.640 0.000 0.000 0.211 1029 D C 1.973 178.236 176.300 -0.061 0.000 0.964 1029 D CA 0.581 54.561 54.000 -0.032 0.000 0.877 1029 D CB -0.231 40.550 40.800 -0.032 0.000 0.924 1029 D HN 0.194 nan 8.370 nan 0.000 0.515 1030 R N 0.610 121.074 120.500 -0.060 0.000 2.276 1030 R HA 0.031 4.372 4.340 0.000 0.000 0.196 1030 R C 1.927 178.156 176.300 -0.117 0.000 0.961 1030 R CA 0.042 56.096 56.100 -0.077 0.000 1.024 1030 R CB 0.278 30.548 30.300 -0.049 0.000 0.940 1030 R HN 0.014 nan 8.270 nan 0.000 0.480 1031 V N 0.997 120.840 119.914 -0.119 0.000 2.261 1031 V HA -0.253 3.867 4.120 0.000 0.000 0.246 1031 V C 2.331 178.173 176.094 -0.421 0.000 1.047 1031 V CA 2.120 64.326 62.300 -0.158 0.000 1.015 1031 V CB -0.433 31.373 31.823 -0.027 0.000 0.642 1031 V HN 0.418 nan 8.190 nan 0.000 0.446 1032 E N 0.250 120.060 120.200 -0.650 0.000 2.085 1032 E HA -0.298 4.052 4.350 0.000 0.000 0.194 1032 E C 2.212 178.419 176.600 -0.655 0.000 0.994 1032 E CA 1.614 57.329 56.400 -1.142 0.000 0.801 1032 E CB -0.066 29.079 29.700 -0.924 0.000 0.743 1032 E HN 0.570 nan 8.360 nan 0.000 0.453 1033 K N 0.245 120.426 120.400 -0.365 0.000 2.032 1033 K HA -0.143 4.177 4.320 0.000 0.000 0.209 1033 K C 2.149 178.630 176.600 -0.199 0.000 1.048 1033 K CA 1.770 57.920 56.287 -0.229 0.000 0.927 1033 K CB -0.152 32.262 32.500 -0.143 0.000 0.712 1033 K HN 0.216 nan 8.250 nan 0.000 0.441 1034 I N 0.523 120.980 120.570 -0.189 0.000 2.202 1034 I HA -0.259 3.911 4.170 0.000 0.000 0.242 1034 I C 2.391 178.430 176.117 -0.131 0.000 1.091 1034 I CA 1.083 62.308 61.300 -0.126 0.000 1.368 1034 I CB -0.325 37.622 38.000 -0.088 0.000 1.058 1034 I HN 0.166 nan 8.210 nan 0.000 0.410 1035 A N 0.733 123.431 122.820 -0.203 0.000 1.940 1035 A HA -0.176 4.145 4.320 0.000 0.000 0.219 1035 A C 2.471 179.991 177.584 -0.107 0.000 1.176 1035 A CA 1.804 53.763 52.037 -0.131 0.000 0.631 1035 A CB -0.819 18.082 19.000 -0.166 0.000 0.814 1035 A HN 0.439 nan 8.150 nan 0.000 0.446 1036 A N -1.099 121.607 122.820 -0.189 0.000 2.121 1036 A HA 0.095 4.415 4.320 0.000 0.000 0.218 1036 A C 1.646 179.192 177.584 -0.063 0.000 1.154 1036 A CA 1.191 53.155 52.037 -0.121 0.000 0.679 1036 A CB -0.324 18.580 19.000 -0.161 0.000 0.795 1036 A HN 0.363 nan 8.150 nan 0.000 0.458 1037 L N -1.057 120.128 121.223 -0.062 0.000 2.554 1037 L HA 0.225 4.565 4.340 0.000 0.000 0.226 1037 L C 1.029 177.886 176.870 -0.022 0.000 1.137 1037 L CA 0.891 55.708 54.840 -0.038 0.000 0.863 1037 L CB -0.999 41.036 42.059 -0.040 0.000 0.985 1037 L HN 0.421 nan 8.230 nan 0.000 0.451 1038 M N -1.830 117.762 119.600 -0.014 0.000 2.872 1038 M HA 0.304 4.784 4.480 0.000 0.000 0.290 1038 M C -0.435 175.875 176.300 0.017 0.000 1.180 1038 M CA -0.901 54.400 55.300 0.002 0.000 0.839 1038 M CB 1.033 33.638 32.600 0.009 0.000 1.667 1038 M HN -0.199 nan 8.290 nan 0.000 0.512 1039 D N 1.014 121.427 120.400 0.022 0.000 2.264 1039 D HA 0.208 4.848 4.640 0.000 0.000 0.249 1039 D C -0.531 175.798 176.300 0.047 0.000 1.070 1039 D CA -0.087 53.930 54.000 0.029 0.000 0.912 1039 D CB 0.871 41.683 40.800 0.019 0.000 1.193 1039 D HN 0.450 nan 8.370 nan 0.000 0.427 1040 K N -0.344 120.087 120.400 0.053 0.000 3.257 1040 K HA -0.128 4.192 4.320 0.000 0.000 0.270 1040 K C -2.365 174.297 176.600 0.104 0.000 0.984 1040 K CA 0.079 56.404 56.287 0.063 0.000 0.739 1040 K CB -1.314 31.211 32.500 0.041 0.000 1.351 1040 K HN 0.366 nan 8.250 nan 0.000 0.463 1041 P HA 0.136 nan 4.420 nan 0.000 0.276 1041 P C -0.376 177.130 177.300 0.343 0.000 1.235 1041 P CA -0.079 63.213 63.100 0.320 0.000 0.772 1041 P CB 1.288 33.191 31.700 0.338 0.000 0.871 1042 V N 4.043 124.087 119.914 0.216 0.000 2.686 1042 V HA 0.267 4.387 4.120 0.000 0.000 0.306 1042 V C 0.384 176.043 176.094 -0.724 0.000 1.065 1042 V CA -0.968 61.208 62.300 -0.208 0.000 0.894 1042 V CB 2.104 33.854 31.823 -0.122 0.000 1.004 1042 V HN 0.478 nan 8.190 nan 0.000 0.424 1043 K N 3.628 123.130 120.400 -1.497 0.000 2.416 1043 K HA 0.349 4.669 4.320 0.000 0.000 0.283 1043 K C 0.302 176.502 176.600 -0.667 0.000 1.037 1043 K CA -0.048 55.253 56.287 -1.643 0.000 0.995 1043 K CB 0.647 32.300 32.500 -1.411 0.000 0.938 1043 K HN 0.658 nan 8.250 nan 0.000 0.475 1044 L N 2.787 123.750 121.223 -0.433 0.000 2.262 1044 L HA 0.304 4.644 4.340 0.000 0.000 0.197 1044 L C 0.580 177.372 176.870 -0.129 0.000 1.073 1044 L CA 0.372 55.097 54.840 -0.192 0.000 0.800 1044 L CB 0.146 42.157 42.059 -0.079 0.000 0.987 1044 L HN 0.801 nan 8.230 nan 0.000 0.470 1045 A N -1.338 121.426 122.820 -0.094 0.000 2.610 1045 A HA 0.635 4.955 4.320 0.000 0.000 0.291 1045 A C -1.155 176.387 177.584 -0.071 0.000 1.086 1045 A CA -0.286 51.721 52.037 -0.050 0.000 0.677 1045 A CB 1.806 20.872 19.000 0.110 0.000 1.278 1045 A HN -0.127 nan 8.150 nan 0.000 0.414 1046 S N 0.539 116.076 115.700 -0.272 0.000 2.680 1046 S HA 0.601 5.071 4.470 0.000 0.000 0.262 1046 S C -1.794 172.493 174.600 -0.522 0.000 1.138 1046 S CA -0.475 57.590 58.200 -0.226 0.000 1.072 1046 S CB 0.196 63.311 63.200 -0.140 0.000 1.097 1046 S HN 0.731 nan 8.310 nan 0.000 0.468 1047 H N 3.340 122.475 119.070 0.110 0.000 2.856 1047 H HA 0.526 5.082 4.556 0.000 0.000 0.355 1047 H C 0.521 175.917 175.328 0.114 0.000 1.079 1047 H CA -0.536 55.573 56.048 0.102 0.000 1.240 1047 H CB 1.571 31.396 29.762 0.106 0.000 1.701 1047 H HN 0.740 nan 8.280 nan 0.000 0.527 1048 R N 0.465 121.040 120.500 0.125 0.000 3.750 1048 R HA -0.237 4.103 4.340 0.000 0.000 0.495 1048 R C 1.218 177.417 176.300 -0.169 0.000 0.241 1048 R CA 1.879 57.965 56.100 -0.023 0.000 1.551 1048 R CB -0.725 29.570 30.300 -0.008 0.000 0.956 1048 R HN 0.781 nan 8.270 nan 0.000 0.584 1049 E N 1.999 121.922 120.200 -0.462 0.000 2.502 1049 E HA -0.023 4.327 4.350 0.000 0.000 0.194 1049 E C -0.097 176.243 176.600 -0.433 0.000 1.062 1049 E CA 0.745 56.865 56.400 -0.467 0.000 0.867 1049 E CB 0.030 29.416 29.700 -0.525 0.000 0.888 1049 E HN 0.373 nan 8.360 nan 0.000 0.510 1050 F N 1.813 121.800 119.950 0.062 0.000 2.334 1050 F HA 0.293 4.820 4.527 0.000 0.000 0.365 1050 F C 0.269 176.118 175.800 0.082 0.000 1.124 1050 F CA -0.616 57.432 58.000 0.080 0.000 1.166 1050 F CB 1.297 40.359 39.000 0.103 0.000 1.355 1050 F HN -0.319 nan 8.300 nan 0.000 0.532 1051 T N 1.950 116.637 114.554 0.222 0.000 2.771 1051 T HA 0.428 4.778 4.350 0.000 0.000 0.281 1051 T C -0.077 174.776 174.700 0.254 0.000 0.982 1051 T CA -0.490 61.731 62.100 0.203 0.000 0.978 1051 T CB 1.238 70.214 68.868 0.179 0.000 0.930 1051 T HN 0.389 nan 8.240 nan 0.000 0.447 1052 T N 3.549 118.248 114.554 0.241 0.000 2.812 1052 T HA 0.481 4.831 4.350 0.000 0.000 0.282 1052 T C -1.102 173.753 174.700 0.259 0.000 0.990 1052 T CA -0.610 61.629 62.100 0.233 0.000 0.960 1052 T CB 0.671 69.627 68.868 0.146 0.000 0.948 1052 T HN 0.439 nan 8.240 nan 0.000 0.438 1053 W N 1.847 123.165 121.300 0.029 0.000 2.719 1053 W HA 0.679 5.339 4.660 0.000 0.000 0.352 1053 W C 0.283 176.809 176.519 0.012 0.000 1.085 1053 W CA -1.134 56.221 57.345 0.016 0.000 1.187 1053 W CB 1.170 30.637 29.460 0.011 0.000 1.417 1053 W HN 0.368 nan 8.180 nan 0.000 0.557 1054 R N 1.406 122.029 120.500 0.204 0.000 2.711 1054 R HA 0.870 5.210 4.340 0.000 0.000 0.284 1054 R C -0.655 175.741 176.300 0.159 0.000 0.968 1054 R CA -0.331 55.846 56.100 0.128 0.000 0.924 1054 R CB 1.573 31.902 30.300 0.049 0.000 1.162 1054 R HN 0.665 nan 8.270 nan 0.000 0.465 1055 A N 2.428 125.315 122.820 0.112 0.000 2.583 1055 A HA 0.536 4.856 4.320 0.000 0.000 0.299 1055 A C -1.570 176.045 177.584 0.052 0.000 1.258 1055 A CA -0.647 51.448 52.037 0.096 0.000 0.682 1055 A CB 1.719 20.779 19.000 0.101 0.000 1.332 1055 A HN 0.689 nan 8.150 nan 0.000 0.485 1056 E N -0.797 119.426 120.200 0.039 0.000 2.292 1056 E HA 0.570 4.921 4.350 0.000 0.000 0.272 1056 E C -2.323 174.285 176.600 0.013 0.000 0.881 1056 E CA -0.578 55.835 56.400 0.021 0.000 0.754 1056 E CB 2.228 31.940 29.700 0.020 0.000 1.201 1056 E HN 0.415 nan 8.360 nan 0.000 0.425 1057 L N 3.998 125.224 121.223 0.004 0.000 2.441 1057 L HA 0.318 4.658 4.340 0.000 0.000 0.270 1057 L C -1.259 175.608 176.870 -0.005 0.000 0.973 1057 L CA -0.157 54.681 54.840 -0.002 0.000 0.842 1057 L CB 1.463 43.518 42.059 -0.006 0.000 1.239 1057 L HN 0.591 nan 8.230 nan 0.000 0.406 1058 D N 4.418 124.815 120.400 -0.005 0.000 2.692 1058 D HA -0.202 4.438 4.640 0.000 0.000 0.233 1058 D C 1.201 177.499 176.300 -0.004 0.000 1.172 1058 D CA 1.519 55.516 54.000 -0.005 0.000 0.636 1058 D CB -0.928 39.867 40.800 -0.008 0.000 1.028 1058 D HN 1.167 nan 8.370 nan 0.000 0.419 1059 G N -0.659 108.140 108.800 -0.001 0.000 2.175 1059 G HA2 -0.368 3.592 3.960 0.000 0.000 0.265 1059 G HA3 -0.368 3.592 3.960 0.000 0.000 0.265 1059 G C 0.243 175.142 174.900 -0.001 0.000 0.979 1059 G CA 0.821 45.921 45.100 -0.000 0.000 0.663 1059 G HN 0.479 nan 8.290 nan 0.000 0.533 1060 K N 1.064 121.463 120.400 -0.003 0.000 2.221 1060 K HA 0.437 4.757 4.320 0.000 0.000 0.258 1060 K C -2.596 174.002 176.600 -0.003 0.000 0.944 1060 K CA -1.942 54.342 56.287 -0.005 0.000 0.823 1060 K CB 2.724 35.218 32.500 -0.010 0.000 1.113 1060 K HN 0.042 nan 8.250 nan 0.000 0.431 1061 P HA 0.124 nan 4.420 nan 0.000 0.271 1061 P C -0.607 176.690 177.300 -0.005 0.000 1.216 1061 P CA -0.283 62.818 63.100 0.001 0.000 0.776 1061 P CB 0.895 32.594 31.700 -0.001 0.000 0.881 1062 V N 4.576 124.493 119.914 0.005 0.000 2.760 1062 V HA 0.321 4.441 4.120 0.000 0.000 0.309 1062 V C 0.098 176.203 176.094 0.019 0.000 1.077 1062 V CA -0.795 61.504 62.300 -0.002 0.000 0.910 1062 V CB 2.430 34.252 31.823 -0.002 0.000 1.008 1062 V HN 0.403 nan 8.190 nan 0.000 0.424 1063 I N 4.191 124.765 120.570 0.006 0.000 2.428 1063 I HA 0.505 4.675 4.170 0.000 0.000 0.296 1063 I C -0.236 175.915 176.117 0.056 0.000 0.985 1063 I CA -0.405 60.919 61.300 0.039 0.000 1.260 1063 I CB 1.866 39.878 38.000 0.020 0.000 1.389 1063 I HN 0.252 nan 8.210 nan 0.000 0.484 1064 V N 5.392 125.370 119.914 0.106 0.000 2.444 1064 V HA 0.435 4.556 4.120 0.000 0.000 0.294 1064 V C -0.468 175.714 176.094 0.147 0.000 1.022 1064 V CA -0.485 61.876 62.300 0.103 0.000 0.850 1064 V CB 2.093 33.960 31.823 0.074 0.000 0.992 1064 V HN 0.903 nan 8.190 nan 0.000 0.426 1065 C N 4.848 124.231 119.300 0.138 0.000 2.642 1065 C HA 0.699 5.159 4.460 0.000 0.000 0.344 1065 C C 0.352 175.447 174.990 0.174 0.000 1.110 1065 C CA -0.395 58.727 59.018 0.174 0.000 1.298 1065 C CB 1.193 29.037 27.740 0.173 0.000 1.827 1065 C HN 1.036 nan 8.230 nan 0.000 0.467 1066 S N 3.196 119.008 115.700 0.187 0.000 2.565 1066 S HA 0.403 4.873 4.470 0.000 0.000 0.274 1066 S C 0.921 175.655 174.600 0.224 0.000 1.309 1066 S CA 0.340 58.630 58.200 0.151 0.000 1.043 1066 S CB 1.404 64.656 63.200 0.087 0.000 0.939 1066 S HN 1.034 nan 8.310 nan 0.000 0.504 1067 T N -0.737 113.908 114.554 0.152 0.000 3.037 1067 T HA 0.493 4.843 4.350 0.000 0.000 0.251 1067 T C 1.230 175.969 174.700 0.065 0.000 1.079 1067 T CA 0.257 62.471 62.100 0.190 0.000 1.067 1067 T CB -1.016 67.921 68.868 0.115 0.000 0.948 1067 T HN 1.875 nan 8.240 nan 0.000 0.496 1068 G N 1.526 110.300 108.800 -0.043 0.000 2.796 1068 G HA2 -0.141 3.820 3.960 0.000 0.000 0.226 1068 G HA3 -0.141 3.820 3.960 0.000 0.000 0.226 1068 G C -0.552 174.319 174.900 -0.048 0.000 1.381 1068 G CA -0.477 44.558 45.100 -0.108 0.000 0.867 1068 G HN 0.647 nan 8.290 nan 0.000 0.552 1069 I N 2.124 122.659 120.570 -0.058 0.000 2.371 1069 I HA 0.525 4.695 4.170 0.000 0.000 0.290 1069 I C 1.101 177.208 176.117 -0.017 0.000 1.028 1069 I CA 1.048 62.329 61.300 -0.033 0.000 1.345 1069 I CB 0.611 38.584 38.000 -0.045 0.000 1.407 1069 I HN 1.973 nan 8.210 nan 0.000 0.501 1070 G N 3.873 112.673 108.800 -0.000 0.000 2.629 1070 G HA2 -0.071 3.890 3.960 0.000 0.000 0.686 1070 G HA3 -0.071 3.890 3.960 0.000 0.000 0.686 1070 G C 0.512 175.418 174.900 0.010 0.000 1.232 1070 G CA -0.488 44.615 45.100 0.005 0.000 0.803 1070 G HN 0.916 nan 8.290 nan 0.000 0.638 1071 G N 0.549 109.354 108.800 0.008 0.000 2.476 1071 G HA2 0.007 3.967 3.960 0.000 0.000 0.218 1071 G HA3 0.007 3.967 3.960 0.000 0.000 0.218 1071 G C 0.160 175.068 174.900 0.014 0.000 1.164 1071 G CA 2.232 47.337 45.100 0.009 0.000 0.768 1071 G HN 0.705 nan 8.290 nan 0.000 0.560 1072 P HA -0.129 nan 4.420 nan 0.000 0.214 1072 P C 2.473 179.798 177.300 0.042 0.000 1.163 1072 P CA 2.497 65.598 63.100 0.001 0.000 0.889 1072 P CB -0.238 31.455 31.700 -0.011 0.000 0.790 1073 S N -2.233 113.505 115.700 0.063 0.000 2.406 1073 S HA -0.099 4.371 4.470 0.000 0.000 0.228 1073 S C 1.936 176.669 174.600 0.222 0.000 1.020 1073 S CA 1.618 59.918 58.200 0.166 0.000 0.965 1073 S CB -1.939 61.307 63.200 0.076 0.000 0.798 1073 S HN 0.067 nan 8.310 nan 0.000 0.488 1074 T N 3.213 117.834 114.554 0.111 0.000 2.665 1074 T HA -0.160 4.190 4.350 0.000 0.000 0.268 1074 T C 2.303 177.007 174.700 0.007 0.000 1.035 1074 T CA 2.125 64.263 62.100 0.065 0.000 1.151 1074 T CB -0.855 68.019 68.868 0.011 0.000 0.862 1074 T HN 0.810 nan 8.240 nan 0.000 0.438 1075 S N 1.129 116.839 115.700 0.017 0.000 2.399 1075 S HA -0.017 4.453 4.470 0.000 0.000 0.231 1075 S C 2.082 176.686 174.600 0.007 0.000 1.022 1075 S CA 0.720 58.933 58.200 0.021 0.000 0.983 1075 S CB -0.741 62.567 63.200 0.179 0.000 0.803 1075 S HN 0.525 nan 8.310 nan 0.000 0.480 1076 I N 2.119 122.682 120.570 -0.013 0.000 2.202 1076 I HA -0.110 4.060 4.170 0.000 0.000 0.242 1076 I C 3.146 179.140 176.117 -0.204 0.000 1.091 1076 I CA 1.125 62.351 61.300 -0.124 0.000 1.368 1076 I CB -0.808 37.037 38.000 -0.259 0.000 1.058 1076 I HN 0.434 nan 8.210 nan 0.000 0.410 1077 A N 0.601 123.302 122.820 -0.200 0.000 1.883 1077 A HA -0.164 4.156 4.320 0.000 0.000 0.217 1077 A C 2.431 179.974 177.584 -0.068 0.000 1.186 1077 A CA 1.918 53.846 52.037 -0.183 0.000 0.624 1077 A CB -1.017 18.015 19.000 0.055 0.000 0.822 1077 A HN 0.241 nan 8.150 nan 0.000 0.444 1078 V N 0.159 119.997 119.914 -0.127 0.000 2.307 1078 V HA -0.238 3.882 4.120 0.000 0.000 0.245 1078 V C 2.632 178.638 176.094 -0.147 0.000 1.045 1078 V CA 2.442 64.559 62.300 -0.305 0.000 1.024 1078 V CB -0.767 30.667 31.823 -0.649 0.000 0.651 1078 V HN 0.773 nan 8.190 nan 0.000 0.449 1079 E N 0.934 121.075 120.200 -0.098 0.000 2.058 1079 E HA -0.258 4.092 4.350 0.000 0.000 0.194 1079 E C 2.066 178.688 176.600 0.037 0.000 0.997 1079 E CA 2.066 58.462 56.400 -0.007 0.000 0.801 1079 E CB -0.292 29.437 29.700 0.048 0.000 0.746 1079 E HN 0.679 nan 8.360 nan 0.000 0.450 1080 E N -0.332 119.877 120.200 0.016 0.000 2.158 1080 E HA -0.054 4.296 4.350 0.000 0.000 0.191 1080 E C 2.228 178.864 176.600 0.060 0.000 0.982 1080 E CA 0.724 57.142 56.400 0.029 0.000 0.823 1080 E CB -0.062 29.630 29.700 -0.012 0.000 0.766 1080 E HN 0.303 nan 8.360 nan 0.000 0.468 1081 L N 0.591 121.877 121.223 0.105 0.000 2.093 1081 L HA -0.153 4.187 4.340 0.000 0.000 0.208 1081 L C 2.560 179.539 176.870 0.182 0.000 1.085 1081 L CA 0.903 55.841 54.840 0.163 0.000 0.755 1081 L CB -0.385 41.852 42.059 0.296 0.000 0.904 1081 L HN 0.142 nan 8.230 nan 0.000 0.435 1082 A N -0.531 122.442 122.820 0.255 0.000 1.902 1082 A HA -0.264 4.056 4.320 0.000 0.000 0.217 1082 A C 2.199 179.847 177.584 0.107 0.000 1.181 1082 A CA 1.562 53.727 52.037 0.213 0.000 0.623 1082 A CB -0.480 18.634 19.000 0.191 0.000 0.818 1082 A HN 0.467 nan 8.150 nan 0.000 0.443 1083 Q N -0.751 119.099 119.800 0.084 0.000 2.170 1083 Q HA -0.060 4.280 4.340 0.000 0.000 0.203 1083 Q C 1.535 177.562 176.000 0.045 0.000 0.976 1083 Q CA 1.187 57.025 55.803 0.057 0.000 0.858 1083 Q CB -0.241 28.528 28.738 0.052 0.000 0.907 1083 Q HN 0.689 nan 8.270 nan 0.000 0.433 1084 L N -1.449 119.802 121.223 0.046 0.000 2.591 1084 L HA 0.165 4.505 4.340 0.000 0.000 0.228 1084 L C 1.157 178.037 176.870 0.017 0.000 1.133 1084 L CA 0.474 55.331 54.840 0.029 0.000 0.880 1084 L CB 0.367 42.442 42.059 0.026 0.000 1.033 1084 L HN 0.377 nan 8.230 nan 0.000 0.450 1085 G N -0.506 108.306 108.800 0.021 0.000 2.229 1085 G HA2 -0.177 3.784 3.960 0.000 0.000 0.189 1085 G HA3 -0.177 3.784 3.960 0.000 0.000 0.189 1085 G C 0.242 175.125 174.900 -0.029 0.000 1.000 1085 G CA -0.707 44.394 45.100 0.001 0.000 0.663 1085 G HN 0.048 nan 8.290 nan 0.000 0.493 1086 I N 1.451 121.990 120.570 -0.052 0.000 2.618 1086 I HA 0.283 4.453 4.170 0.000 0.000 0.284 1086 I C 1.326 177.333 176.117 -0.183 0.000 1.146 1086 I CA 0.305 61.485 61.300 -0.199 0.000 1.425 1086 I CB 0.917 38.693 38.000 -0.374 0.000 1.383 1086 I HN 0.117 nan 8.210 nan 0.000 0.562 1087 R N 3.012 123.382 120.500 -0.218 0.000 2.446 1087 R HA 0.199 4.539 4.340 0.000 0.000 0.254 1087 R C -0.190 176.041 176.300 -0.114 0.000 0.918 1087 R CA 0.179 56.227 56.100 -0.088 0.000 1.069 1087 R CB 0.578 30.860 30.300 -0.029 0.000 1.194 1087 R HN 0.528 nan 8.270 nan 0.000 0.534 1088 T N 1.231 115.590 114.554 -0.326 0.000 2.879 1088 T HA 0.554 4.904 4.350 0.000 0.000 0.290 1088 T C -1.073 173.367 174.700 -0.434 0.000 0.993 1088 T CA -0.304 61.669 62.100 -0.211 0.000 0.975 1088 T CB 1.243 70.037 68.868 -0.123 0.000 0.981 1088 T HN -0.148 nan 8.240 nan 0.000 0.439 1089 F N 2.867 122.814 119.950 -0.005 0.000 2.477 1089 F HA 0.562 5.090 4.527 0.000 0.000 0.335 1089 F C -0.208 175.589 175.800 -0.004 0.000 1.130 1089 F CA -1.011 56.987 58.000 -0.005 0.000 0.948 1089 F CB 1.240 40.233 39.000 -0.012 0.000 1.154 1089 F HN 0.202 nan 8.300 nan 0.000 0.439 1090 L N 4.229 125.528 121.223 0.127 0.000 2.298 1090 L HA 0.548 4.888 4.340 0.000 0.000 0.284 1090 L C -0.127 176.794 176.870 0.085 0.000 1.013 1090 L CA -0.773 54.115 54.840 0.080 0.000 0.824 1090 L CB 1.795 43.872 42.059 0.030 0.000 1.221 1090 L HN 0.566 nan 8.230 nan 0.000 0.418 1091 R N 3.303 123.848 120.500 0.075 0.000 2.297 1091 R HA 0.566 4.907 4.340 0.000 0.000 0.308 1091 R C -0.963 175.360 176.300 0.038 0.000 1.029 1091 R CA -0.480 55.656 56.100 0.060 0.000 0.929 1091 R CB 1.236 31.565 30.300 0.049 0.000 1.046 1091 R HN 0.536 nan 8.270 nan 0.000 0.461 1092 I N 3.860 124.450 120.570 0.033 0.000 2.389 1092 I HA 0.653 4.824 4.170 0.000 0.000 0.288 1092 I C -0.666 175.463 176.117 0.021 0.000 0.999 1092 I CA -0.212 61.101 61.300 0.023 0.000 1.129 1092 I CB 1.663 39.672 38.000 0.016 0.000 1.288 1092 I HN 0.750 nan 8.210 nan 0.000 0.444 1093 G N 4.128 112.940 108.800 0.020 0.000 3.015 1093 G HA2 0.706 4.666 3.960 0.000 0.000 0.281 1093 G HA3 0.706 4.666 3.960 0.000 0.000 0.281 1093 G C -1.086 173.825 174.900 0.018 0.000 1.386 1093 G CA -0.342 44.769 45.100 0.019 0.000 0.959 1093 G HN 0.672 nan 8.290 nan 0.000 0.522 1094 T N -2.748 111.818 114.554 0.020 0.000 2.888 1094 T HA 0.735 5.085 4.350 0.000 0.000 0.284 1094 T C -0.327 174.393 174.700 0.033 0.000 1.017 1094 T CA -0.554 61.560 62.100 0.023 0.000 1.022 1094 T CB 2.023 70.903 68.868 0.021 0.000 1.013 1094 T HN 0.877 nan 8.240 nan 0.000 0.465 1095 T N 0.001 114.574 114.554 0.031 0.000 2.843 1095 T HA 0.693 5.043 4.350 0.000 0.000 0.302 1095 T C -0.613 174.103 174.700 0.026 0.000 1.232 1095 T CA -0.425 61.695 62.100 0.033 0.000 1.009 1095 T CB 1.411 70.291 68.868 0.021 0.000 1.254 1095 T HN 1.172 nan 8.240 nan 0.000 0.504 1096 G N 1.380 110.197 108.800 0.029 0.000 2.422 1096 G HA2 0.664 4.624 3.960 0.000 0.000 0.317 1096 G HA3 0.664 4.624 3.960 0.000 0.000 0.317 1096 G C -0.039 174.863 174.900 0.002 0.000 1.210 1096 G CA -0.210 44.899 45.100 0.016 0.000 0.930 1096 G HN 0.985 nan 8.290 nan 0.000 0.468 1097 A N 2.109 124.909 122.820 -0.034 0.000 2.386 1097 A HA 0.553 4.873 4.320 0.000 0.000 0.248 1097 A C 1.121 178.666 177.584 -0.065 0.000 1.082 1097 A CA -0.329 51.658 52.037 -0.082 0.000 0.789 1097 A CB 0.244 19.164 19.000 -0.134 0.000 1.025 1097 A HN 1.291 nan 8.150 nan 0.000 0.490 1098 I N -2.467 118.043 120.570 -0.099 0.000 4.240 1098 I HA 0.245 4.416 4.170 0.000 0.000 0.331 1098 I C -0.281 175.794 176.117 -0.069 0.000 1.381 1098 I CA -0.313 60.951 61.300 -0.061 0.000 1.136 1098 I CB 0.195 38.150 38.000 -0.074 0.000 1.137 1098 I HN 0.319 nan 8.210 nan 0.000 0.411 1099 Q N 3.002 122.718 119.800 -0.140 0.000 2.271 1099 Q HA 0.381 4.721 4.340 0.000 0.000 0.258 1099 Q C -1.829 174.069 176.000 -0.170 0.000 0.936 1099 Q CA -2.101 53.613 55.803 -0.148 0.000 0.909 1099 Q CB 1.897 30.460 28.738 -0.291 0.000 1.253 1099 Q HN 0.062 nan 8.270 nan 0.000 0.440 1100 P HA -0.147 nan 4.420 nan 0.000 0.226 1100 P C 0.752 178.046 177.300 -0.010 0.000 1.153 1100 P CA 1.341 64.434 63.100 -0.012 0.000 0.777 1100 P CB 0.152 31.876 31.700 0.041 0.000 0.794 1101 H N -1.261 117.779 119.070 -0.049 0.000 2.551 1101 H HA 0.217 4.773 4.556 0.000 0.000 0.266 1101 H C 0.617 175.905 175.328 -0.066 0.000 0.964 1101 H CA -0.233 55.794 56.048 -0.034 0.000 1.180 1101 H CB -0.517 29.238 29.762 -0.012 0.000 1.408 1101 H HN 0.127 nan 8.280 nan 0.000 0.563 1102 I N 2.693 122.936 120.570 -0.544 0.000 2.342 1102 I HA 0.115 4.285 4.170 0.000 0.000 0.291 1102 I C -0.355 175.661 176.117 -0.169 0.000 1.010 1102 I CA -0.315 60.698 61.300 -0.478 0.000 1.308 1102 I CB 1.004 38.597 38.000 -0.678 0.000 1.400 1102 I HN 0.134 nan 8.210 nan 0.000 0.488 1103 N N 4.123 122.802 118.700 -0.035 0.000 2.472 1103 N HA 0.388 5.128 4.740 0.000 0.000 0.289 1103 N C -0.878 174.629 175.510 -0.005 0.000 1.156 1103 N CA -0.854 52.190 53.050 -0.009 0.000 0.940 1103 N CB 1.913 40.414 38.487 0.023 0.000 1.200 1103 N HN 0.211 nan 8.380 nan 0.000 0.511 1104 V N 1.412 121.320 119.914 -0.011 0.000 2.509 1104 V HA 0.213 4.333 4.120 0.000 0.000 0.297 1104 V C 1.401 177.485 176.094 -0.017 0.000 1.014 1104 V CA 1.294 63.587 62.300 -0.013 0.000 1.127 1104 V CB -0.244 31.570 31.823 -0.013 0.000 0.925 1104 V HN 1.118 nan 8.190 nan 0.000 0.480 1105 G N 3.700 112.487 108.800 -0.021 0.000 2.278 1105 G HA2 -0.164 3.797 3.960 0.000 0.000 0.210 1105 G HA3 -0.164 3.797 3.960 0.000 0.000 0.210 1105 G C -0.081 174.815 174.900 -0.008 0.000 1.000 1105 G CA -0.091 44.979 45.100 -0.049 0.000 0.635 1105 G HN 0.657 nan 8.290 nan 0.000 0.495 1106 D N 0.205 120.629 120.400 0.040 0.000 2.360 1106 D HA 0.529 5.169 4.640 0.000 0.000 0.242 1106 D C 0.385 176.742 176.300 0.094 0.000 1.184 1106 D CA 0.079 54.137 54.000 0.096 0.000 0.930 1106 D CB 1.740 42.656 40.800 0.194 0.000 1.161 1106 D HN 0.227 nan 8.370 nan 0.000 0.447 1107 V N 1.517 121.493 119.914 0.103 0.000 2.495 1107 V HA 0.374 4.494 4.120 0.000 0.000 0.298 1107 V C -0.226 175.923 176.094 0.091 0.000 1.031 1107 V CA -0.749 61.599 62.300 0.081 0.000 0.871 1107 V CB 1.448 33.310 31.823 0.065 0.000 0.988 1107 V HN 0.277 nan 8.190 nan 0.000 0.432 1108 L N 5.196 126.462 121.223 0.072 0.000 2.305 1108 L HA 0.631 4.971 4.340 0.000 0.000 0.284 1108 L C -0.723 176.171 176.870 0.040 0.000 1.013 1108 L CA -0.786 54.096 54.840 0.070 0.000 0.819 1108 L CB 1.896 43.983 42.059 0.047 0.000 1.227 1108 L HN 0.318 nan 8.230 nan 0.000 0.417 1109 V N 1.929 121.866 119.914 0.037 0.000 2.347 1109 V HA 0.270 4.390 4.120 0.000 0.000 0.280 1109 V C 0.329 176.435 176.094 0.020 0.000 1.021 1109 V CA -0.380 61.931 62.300 0.019 0.000 0.847 1109 V CB 1.616 33.442 31.823 0.005 0.000 0.990 1109 V HN 0.728 nan 8.190 nan 0.000 0.444 1110 T N 3.626 118.187 114.554 0.013 0.000 2.749 1110 T HA 0.168 4.519 4.350 0.000 0.000 0.295 1110 T C 1.396 176.104 174.700 0.013 0.000 0.936 1110 T CA 0.254 62.358 62.100 0.008 0.000 1.060 1110 T CB 1.124 69.993 68.868 0.001 0.000 0.904 1110 T HN 0.969 nan 8.240 nan 0.000 0.500 1111 T N 0.847 115.412 114.554 0.018 0.000 2.942 1111 T HA 0.440 4.790 4.350 0.000 0.000 0.265 1111 T C 0.725 175.440 174.700 0.024 0.000 1.062 1111 T CA 0.321 62.438 62.100 0.029 0.000 1.139 1111 T CB 0.141 69.032 68.868 0.038 0.000 0.883 1111 T HN 0.761 nan 8.240 nan 0.000 0.468 1112 A N -0.136 122.689 122.820 0.008 0.000 2.586 1112 A HA 0.660 4.980 4.320 0.000 0.000 0.291 1112 A C -1.048 176.524 177.584 -0.020 0.000 1.062 1112 A CA -0.842 51.195 52.037 0.001 0.000 0.666 1112 A CB 1.139 20.138 19.000 -0.001 0.000 1.281 1112 A HN 0.188 nan 8.150 nan 0.000 0.421 1113 S N -0.189 115.497 115.700 -0.023 0.000 2.503 1113 S HA 0.586 5.056 4.470 0.000 0.000 0.301 1113 S C -0.285 174.267 174.600 -0.079 0.000 1.087 1113 S CA -0.541 57.626 58.200 -0.055 0.000 1.042 1113 S CB 1.642 64.820 63.200 -0.036 0.000 1.043 1113 S HN 0.938 nan 8.310 nan 0.000 0.489 1114 V N 3.483 123.296 119.914 -0.168 0.000 2.529 1114 V HA 0.148 4.268 4.120 0.000 0.000 0.292 1114 V C 0.606 176.619 176.094 -0.134 0.000 1.028 1114 V CA 0.080 62.241 62.300 -0.232 0.000 1.074 1114 V CB -0.226 31.256 31.823 -0.568 0.000 0.958 1114 V HN 0.702 nan 8.190 nan 0.000 0.481 1115 R N 5.294 125.770 120.500 -0.040 0.000 2.891 1115 R HA 0.329 4.669 4.340 0.000 0.000 0.248 1115 R C 0.036 176.382 176.300 0.076 0.000 1.439 1115 R CA -0.161 55.958 56.100 0.031 0.000 1.288 1115 R CB 0.051 30.395 30.300 0.073 0.000 1.212 1115 R HN 0.674 nan 8.270 nan 0.000 0.605 1116 L N 2.186 123.457 121.223 0.081 0.000 2.851 1116 L HA 0.124 4.465 4.340 0.000 0.000 0.237 1116 L C 0.227 177.194 176.870 0.162 0.000 1.257 1116 L CA -0.217 54.740 54.840 0.195 0.000 1.061 1116 L CB -0.748 41.469 42.059 0.264 0.000 1.372 1116 L HN 0.503 nan 8.230 nan 0.000 0.493 1117 D N -1.351 119.118 120.400 0.115 0.000 2.414 1117 D HA 0.267 4.908 4.640 0.000 0.000 0.241 1117 D C 0.829 177.182 176.300 0.088 0.000 1.008 1117 D CA -0.442 53.608 54.000 0.084 0.000 1.001 1117 D CB 1.907 42.740 40.800 0.056 0.000 1.277 1117 D HN -0.063 nan 8.370 nan 0.000 0.538 1118 G N -0.630 108.203 108.800 0.055 0.000 2.510 1118 G HA2 0.128 4.089 3.960 0.000 0.000 0.212 1118 G HA3 0.128 4.089 3.960 0.000 0.000 0.212 1118 G C 1.336 176.229 174.900 -0.012 0.000 1.151 1118 G CA 0.683 45.812 45.100 0.048 0.000 0.817 1118 G HN 0.619 nan 8.290 nan 0.000 0.534 1119 A N 1.671 124.442 122.820 -0.081 0.000 1.930 1119 A HA -0.008 4.312 4.320 0.000 0.000 0.217 1119 A C 2.713 180.360 177.584 0.106 0.000 1.175 1119 A CA 2.381 54.317 52.037 -0.168 0.000 0.627 1119 A CB -0.728 18.242 19.000 -0.049 0.000 0.815 1119 A HN 0.670 nan 8.150 nan 0.000 0.443 1120 S N 0.511 116.313 115.700 0.169 0.000 2.383 1120 S HA -0.162 4.309 4.470 0.000 0.000 0.229 1120 S C 1.756 176.503 174.600 0.244 0.000 1.030 1120 S CA 1.552 59.902 58.200 0.251 0.000 1.002 1120 S CB -0.915 62.377 63.200 0.154 0.000 0.829 1120 S HN 0.446 nan 8.310 nan 0.000 0.467 1121 L N 1.051 122.393 121.223 0.198 0.000 2.349 1121 L HA -0.107 4.233 4.340 0.000 0.000 0.220 1121 L C 2.410 179.363 176.870 0.138 0.000 1.130 1121 L CA 1.352 56.293 54.840 0.170 0.000 0.791 1121 L CB -0.877 41.282 42.059 0.166 0.000 0.918 1121 L HN 0.524 nan 8.230 nan 0.000 0.444 1122 H N -1.977 117.018 119.070 -0.125 0.000 2.551 1122 H HA 0.006 4.563 4.556 0.000 0.000 0.266 1122 H C 1.301 176.260 175.328 -0.615 0.000 0.977 1122 H CA 0.523 56.344 56.048 -0.379 0.000 1.163 1122 H CB 0.370 29.833 29.762 -0.498 0.000 1.381 1122 H HN 0.347 nan 8.280 nan 0.000 0.581 1123 F N -0.236 119.732 119.950 0.030 0.000 2.667 1123 F HA 0.435 4.962 4.527 0.000 0.000 0.288 1123 F C 0.826 176.532 175.800 -0.158 0.000 1.086 1123 F CA 0.048 58.007 58.000 -0.068 0.000 1.297 1123 F CB 1.015 39.960 39.000 -0.092 0.000 1.059 1123 F HN -0.044 nan 8.300 nan 0.000 0.624 1124 A N 0.385 123.219 122.820 0.022 0.000 2.566 1124 A HA 0.624 4.944 4.320 0.000 0.000 0.297 1124 A C -2.806 174.793 177.584 0.026 0.000 1.059 1124 A CA -1.347 50.627 52.037 -0.105 0.000 0.691 1124 A CB 0.667 19.377 19.000 -0.484 0.000 1.282 1124 A HN -0.177 nan 8.150 nan 0.000 0.401 1125 P HA 0.146 nan 4.420 nan 0.000 0.273 1125 P C 0.834 178.214 177.300 0.134 0.000 1.250 1125 P CA -0.341 62.807 63.100 0.081 0.000 0.793 1125 P CB 0.659 32.402 31.700 0.072 0.000 1.011 1126 L N 1.213 122.504 121.223 0.113 0.000 2.131 1126 L HA -0.177 4.163 4.340 0.000 0.000 0.210 1126 L C 2.194 179.146 176.870 0.138 0.000 1.092 1126 L CA 1.817 56.731 54.840 0.124 0.000 0.759 1126 L CB -1.398 40.720 42.059 0.098 0.000 0.903 1126 L HN 0.442 nan 8.230 nan 0.000 0.435 1127 E N -1.109 119.169 120.200 0.130 0.000 2.409 1127 E HA -0.244 4.106 4.350 0.000 0.000 0.198 1127 E C 0.736 177.414 176.600 0.130 0.000 1.024 1127 E CA 0.098 56.563 56.400 0.109 0.000 0.861 1127 E CB -0.762 28.990 29.700 0.087 0.000 0.788 1127 E HN 0.431 nan 8.360 nan 0.000 0.521 1128 F N 4.156 124.131 119.950 0.041 0.000 2.456 1128 F HA 0.230 4.757 4.527 0.000 0.000 0.358 1128 F C -2.019 173.802 175.800 0.036 0.000 1.095 1128 F CA -2.644 55.380 58.000 0.039 0.000 1.216 1128 F CB 0.781 39.809 39.000 0.048 0.000 1.125 1128 F HN -0.179 nan 8.300 nan 0.000 0.549 1129 P HA 0.125 nan 4.420 nan 0.000 0.276 1129 P C -1.152 176.187 177.300 0.066 0.000 1.235 1129 P CA -0.340 62.687 63.100 -0.120 0.000 0.772 1129 P CB 1.225 32.782 31.700 -0.238 0.000 0.871 1130 A N 4.144 127.031 122.820 0.112 0.000 3.026 1130 A HA 0.234 4.554 4.320 0.000 0.000 0.272 1130 A C 0.283 177.907 177.584 0.065 0.000 1.782 1130 A CA -0.283 51.828 52.037 0.123 0.000 1.451 1130 A CB -0.958 18.089 19.000 0.079 0.000 1.081 1130 A HN 0.471 nan 8.150 nan 0.000 0.611 1131 V N 2.077 122.030 119.914 0.066 0.000 2.472 1131 V HA 0.673 4.793 4.120 0.000 0.000 0.290 1131 V C 0.650 176.781 176.094 0.061 0.000 1.037 1131 V CA -0.212 62.110 62.300 0.037 0.000 0.908 1131 V CB 1.271 33.091 31.823 -0.004 0.000 0.985 1131 V HN 0.918 nan 8.190 nan 0.000 0.454 1132 A N 4.366 127.218 122.820 0.053 0.000 2.366 1132 A HA 0.360 4.680 4.320 0.000 0.000 0.249 1132 A C 0.115 177.748 177.584 0.081 0.000 1.084 1132 A CA -0.170 51.902 52.037 0.058 0.000 0.794 1132 A CB 0.115 19.140 19.000 0.042 0.000 1.034 1132 A HN 1.036 nan 8.150 nan 0.000 0.491 1133 D N 0.190 120.639 120.400 0.082 0.000 2.425 1133 D HA 0.091 4.731 4.640 0.000 0.000 0.247 1133 D C 0.714 177.084 176.300 0.116 0.000 1.147 1133 D CA 0.065 54.128 54.000 0.105 0.000 0.879 1133 D CB 0.127 40.979 40.800 0.087 0.000 1.179 1133 D HN 0.413 nan 8.370 nan 0.000 0.456 1134 F N 2.950 122.911 119.950 0.017 0.000 2.126 1134 F HA -0.134 4.393 4.527 0.001 0.000 0.299 1134 F C 1.839 177.646 175.800 0.011 0.000 1.096 1134 F CA 1.442 59.449 58.000 0.011 0.000 1.255 1134 F CB 0.140 39.145 39.000 0.007 0.000 0.997 1134 F HN 0.537 nan 8.300 nan 0.000 0.479 1135 E N -0.536 119.637 120.200 -0.045 0.000 2.072 1135 E HA -0.215 4.136 4.350 0.000 0.000 0.191 1135 E C 2.317 178.827 176.600 -0.150 0.000 0.985 1135 E CA 1.501 57.816 56.400 -0.141 0.000 0.801 1135 E CB -0.410 29.289 29.700 -0.001 0.000 0.750 1135 E HN 0.455 nan 8.360 nan 0.000 0.452 1136 C N 0.397 119.653 119.300 -0.074 0.000 2.429 1136 C HA -0.110 4.350 4.460 0.000 0.000 0.277 1136 C C 2.834 177.770 174.990 -0.090 0.000 1.262 1136 C CA 1.117 60.102 59.018 -0.056 0.000 1.733 1136 C CB -0.980 26.757 27.740 -0.005 0.000 2.010 1136 C HN 0.504 nan 8.230 nan 0.000 0.483 1137 T N 0.667 115.152 114.554 -0.115 0.000 2.746 1137 T HA -0.162 4.188 4.350 0.000 0.000 0.267 1137 T C 1.809 176.392 174.700 -0.194 0.000 1.039 1137 T CA 2.160 64.186 62.100 -0.124 0.000 1.142 1137 T CB -0.529 68.282 68.868 -0.095 0.000 0.866 1137 T HN 0.599 nan 8.240 nan 0.000 0.444 1138 T N 2.094 116.438 114.554 -0.351 0.000 2.684 1138 T HA -0.072 4.279 4.350 0.000 0.000 0.267 1138 T C 2.419 177.006 174.700 -0.188 0.000 1.036 1138 T CA 1.268 63.162 62.100 -0.343 0.000 1.148 1138 T CB -0.650 67.903 68.868 -0.525 0.000 0.863 1138 T HN 0.440 nan 8.240 nan 0.000 0.436 1139 A N 1.074 123.801 122.820 -0.155 0.000 1.908 1139 A HA -0.053 4.267 4.320 0.000 0.000 0.218 1139 A C 2.326 179.864 177.584 -0.077 0.000 1.181 1139 A CA 1.387 53.366 52.037 -0.097 0.000 0.627 1139 A CB -0.898 18.056 19.000 -0.076 0.000 0.818 1139 A HN 0.482 nan 8.150 nan 0.000 0.445 1140 L N -0.808 120.370 121.223 -0.075 0.000 2.027 1140 L HA -0.139 4.201 4.340 0.000 0.000 0.206 1140 L C 2.540 179.378 176.870 -0.054 0.000 1.074 1140 L CA 1.032 55.840 54.840 -0.053 0.000 0.745 1140 L CB -0.472 41.563 42.059 -0.039 0.000 0.898 1140 L HN 0.250 nan 8.230 nan 0.000 0.433 1141 V N -0.284 119.591 119.914 -0.066 0.000 2.343 1141 V HA -0.261 3.859 4.120 0.000 0.000 0.247 1141 V C 2.351 178.410 176.094 -0.057 0.000 1.051 1141 V CA 1.723 63.988 62.300 -0.058 0.000 1.036 1141 V CB -0.459 31.327 31.823 -0.063 0.000 0.654 1141 V HN 0.452 nan 8.190 nan 0.000 0.451 1142 E N 0.134 120.295 120.200 -0.066 0.000 2.106 1142 E HA -0.148 4.202 4.350 0.000 0.000 0.192 1142 E C 2.345 178.914 176.600 -0.053 0.000 0.984 1142 E CA 1.190 57.556 56.400 -0.058 0.000 0.806 1142 E CB -0.265 29.398 29.700 -0.062 0.000 0.750 1142 E HN 0.602 nan 8.360 nan 0.000 0.458 1143 A N 1.638 124.426 122.820 -0.054 0.000 1.873 1143 A HA -0.102 4.219 4.320 0.000 0.000 0.215 1143 A C 2.416 179.964 177.584 -0.060 0.000 1.186 1143 A CA 1.621 53.626 52.037 -0.053 0.000 0.616 1143 A CB -0.632 18.338 19.000 -0.049 0.000 0.823 1143 A HN 0.286 nan 8.150 nan 0.000 0.442 1144 A N -0.220 122.567 122.820 -0.055 0.000 1.883 1144 A HA -0.230 4.091 4.320 0.000 0.000 0.217 1144 A C 2.106 179.653 177.584 -0.061 0.000 1.186 1144 A CA 2.349 54.352 52.037 -0.057 0.000 0.624 1144 A CB -0.513 18.462 19.000 -0.041 0.000 0.822 1144 A HN 0.474 nan 8.150 nan 0.000 0.444 1145 K N 0.115 120.484 120.400 -0.052 0.000 2.103 1145 K HA -0.142 4.178 4.320 0.000 0.000 0.207 1145 K C 2.362 178.932 176.600 -0.050 0.000 1.048 1145 K CA 1.688 57.947 56.287 -0.047 0.000 0.930 1145 K CB -0.228 32.248 32.500 -0.040 0.000 0.716 1145 K HN 0.622 nan 8.250 nan 0.000 0.444 1146 S N 0.276 115.944 115.700 -0.054 0.000 2.453 1146 S HA -0.108 4.362 4.470 0.000 0.000 0.231 1146 S C 1.707 176.268 174.600 -0.065 0.000 1.005 1146 S CA 1.015 59.184 58.200 -0.052 0.000 0.949 1146 S CB -0.419 62.752 63.200 -0.049 0.000 0.774 1146 S HN 0.436 nan 8.310 nan 0.000 0.510 1147 I N -2.432 118.084 120.570 -0.089 0.000 4.018 1147 I HA 0.602 4.772 4.170 0.000 0.000 0.337 1147 I C 1.258 177.296 176.117 -0.132 0.000 1.327 1147 I CA 0.302 61.526 61.300 -0.127 0.000 1.100 1147 I CB -0.025 37.864 38.000 -0.185 0.000 1.025 1147 I HN 0.265 nan 8.210 nan 0.000 0.396 1148 G N 1.380 110.129 108.800 -0.086 0.000 2.160 1148 G HA2 -0.205 3.755 3.960 0.000 0.000 0.251 1148 G HA3 -0.205 3.755 3.960 0.000 0.000 0.251 1148 G C 0.428 175.312 174.900 -0.026 0.000 1.008 1148 G CA 0.071 45.141 45.100 -0.050 0.000 0.724 1148 G HN 1.007 nan 8.290 nan 0.000 0.514 1149 A N 0.236 123.032 122.820 -0.042 0.000 2.407 1149 A HA 0.713 5.033 4.320 0.000 0.000 0.248 1149 A C 1.058 178.653 177.584 0.017 0.000 1.082 1149 A CA 0.972 53.039 52.037 0.051 0.000 0.785 1149 A CB 0.351 19.400 19.000 0.081 0.000 1.020 1149 A HN 1.885 nan 8.150 nan 0.000 0.489 1150 T N 0.849 115.419 114.554 0.027 0.000 2.799 1150 T HA 0.475 4.826 4.350 0.000 0.000 0.296 1150 T C 0.050 174.680 174.700 -0.117 0.000 0.947 1150 T CA 0.133 62.203 62.100 -0.050 0.000 1.141 1150 T CB -0.176 68.675 68.868 -0.028 0.000 0.891 1150 T HN 0.544 nan 8.240 nan 0.000 0.533 1151 T N 4.775 119.190 114.554 -0.231 0.000 2.861 1151 T HA 0.434 4.784 4.350 0.000 0.000 0.287 1151 T C -0.851 173.604 174.700 -0.409 0.000 1.003 1151 T CA -0.757 61.219 62.100 -0.206 0.000 0.977 1151 T CB 0.937 69.749 68.868 -0.094 0.000 0.996 1151 T HN 0.735 nan 8.240 nan 0.000 0.448 1152 H N 0.961 120.045 119.070 0.023 0.000 2.495 1152 H HA 0.594 5.150 4.556 0.000 0.000 0.348 1152 H C -0.969 174.371 175.328 0.019 0.000 1.113 1152 H CA -0.609 55.458 56.048 0.032 0.000 1.195 1152 H CB 1.871 31.653 29.762 0.033 0.000 1.521 1152 H HN 0.251 nan 8.280 nan 0.000 0.509 1153 V N 2.170 122.158 119.914 0.124 0.000 2.444 1153 V HA 0.691 4.812 4.120 0.000 0.000 0.294 1153 V C 0.492 176.630 176.094 0.073 0.000 1.022 1153 V CA -0.272 62.070 62.300 0.071 0.000 0.850 1153 V CB 1.326 33.174 31.823 0.041 0.000 0.992 1153 V HN 1.110 nan 8.190 nan 0.000 0.426 1154 G N 3.229 112.060 108.800 0.051 0.000 2.356 1154 G HA2 0.423 4.383 3.960 0.000 0.000 0.281 1154 G HA3 0.423 4.383 3.960 0.000 0.000 0.281 1154 G C -1.592 173.315 174.900 0.011 0.000 1.246 1154 G CA -0.408 44.715 45.100 0.038 0.000 0.889 1154 G HN 0.500 nan 8.290 nan 0.000 0.486 1155 V N 0.635 120.545 119.914 -0.006 0.000 2.539 1155 V HA 0.691 4.812 4.120 0.000 0.000 0.292 1155 V C 0.168 176.217 176.094 -0.075 0.000 1.045 1155 V CA -0.195 62.083 62.300 -0.037 0.000 0.945 1155 V CB 1.458 33.258 31.823 -0.038 0.000 0.993 1155 V HN 0.767 nan 8.190 nan 0.000 0.464 1156 T N 3.559 118.054 114.554 -0.097 0.000 2.841 1156 T HA 0.637 4.988 4.350 0.000 0.000 0.283 1156 T C -0.084 174.497 174.700 -0.197 0.000 1.000 1156 T CA -0.272 61.749 62.100 -0.131 0.000 0.977 1156 T CB 1.590 70.414 68.868 -0.074 0.000 0.979 1156 T HN 0.909 nan 8.240 nan 0.000 0.446 1157 A N 2.421 125.063 122.820 -0.297 0.000 2.309 1157 A HA 0.601 4.922 4.320 0.000 0.000 0.290 1157 A C 0.400 177.932 177.584 -0.087 0.000 1.206 1157 A CA -0.389 51.435 52.037 -0.355 0.000 0.850 1157 A CB 0.333 18.924 19.000 -0.682 0.000 1.118 1157 A HN 0.629 nan 8.150 nan 0.000 0.523 1158 S N 2.063 117.725 115.700 -0.063 0.000 2.520 1158 S HA 0.504 4.974 4.470 0.000 0.000 0.324 1158 S C -0.089 174.532 174.600 0.034 0.000 1.069 1158 S CA -0.316 57.888 58.200 0.006 0.000 1.121 1158 S CB 0.262 63.457 63.200 -0.008 0.000 0.971 1158 S HN 1.031 nan 8.310 nan 0.000 0.463 1159 S N 3.375 119.100 115.700 0.041 0.000 2.475 1159 S HA 0.353 4.823 4.470 0.000 0.000 0.298 1159 S C 0.526 175.116 174.600 -0.015 0.000 1.119 1159 S CA -0.606 57.597 58.200 0.005 0.000 1.085 1159 S CB 1.189 64.331 63.200 -0.097 0.000 1.028 1159 S HN 0.669 nan 8.310 nan 0.000 0.489 1160 D N 2.157 122.555 120.400 -0.004 0.000 2.378 1160 D HA 0.071 4.711 4.640 0.000 0.000 0.222 1160 D C 0.797 177.085 176.300 -0.020 0.000 0.980 1160 D CA 1.009 55.009 54.000 0.000 0.000 0.907 1160 D CB 0.082 40.897 40.800 0.025 0.000 0.899 1160 D HN 0.748 nan 8.370 nan 0.000 0.527 1161 T N -3.990 110.519 114.554 -0.076 0.000 2.906 1161 T HA 0.295 4.646 4.350 0.000 0.000 0.295 1161 T C 0.466 175.114 174.700 -0.086 0.000 1.075 1161 T CA -0.901 61.169 62.100 -0.049 0.000 1.005 1161 T CB 1.249 70.076 68.868 -0.067 0.000 1.136 1161 T HN -0.120 nan 8.240 nan 0.000 0.498 1162 F N -0.007 119.820 119.950 -0.205 0.000 2.473 1162 F HA 0.228 4.755 4.527 0.000 0.000 0.294 1162 F C 0.942 176.414 175.800 -0.547 0.000 1.103 1162 F CA 0.597 58.361 58.000 -0.394 0.000 1.442 1162 F CB -0.069 38.649 39.000 -0.471 0.000 1.097 1162 F HN 0.682 nan 8.300 nan 0.000 0.547 1163 Y N 0.795 121.044 120.300 -0.086 0.000 2.344 1163 Y HA 0.152 4.702 4.550 0.000 0.000 0.261 1163 Y C -0.420 175.299 175.900 -0.302 0.000 1.080 1163 Y CA 0.488 58.491 58.100 -0.162 0.000 1.151 1163 Y CB -1.870 36.585 38.460 -0.007 0.000 1.059 1163 Y HN -0.224 nan 8.280 nan 0.000 0.490 1164 P HA -0.101 nan 4.420 nan 0.000 0.217 1164 P C 1.440 178.463 177.300 -0.463 0.000 1.150 1164 P CA 2.206 65.163 63.100 -0.239 0.000 0.832 1164 P CB -0.215 31.398 31.700 -0.145 0.000 0.787 1165 G N -0.216 108.212 108.800 -0.620 0.000 2.509 1165 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 1165 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 1165 G C 1.308 175.795 174.900 -0.687 0.000 1.124 1165 G CA 0.234 44.733 45.100 -1.002 0.000 0.776 1165 G HN 0.373 nan 8.290 nan 0.000 0.547 1166 Q N -0.498 118.866 119.800 -0.727 0.000 2.175 1166 Q HA 0.213 4.553 4.340 0.000 0.000 0.225 1166 Q C -0.050 175.613 176.000 -0.562 0.000 0.837 1166 Q CA -0.317 54.809 55.803 -1.127 0.000 1.032 1166 Q CB 0.453 28.419 28.738 -1.286 0.000 1.137 1166 Q HN 0.542 nan 8.270 nan 0.000 0.483 1167 E N 1.650 121.647 120.200 -0.338 0.000 2.238 1167 E HA -0.246 4.104 4.350 0.000 0.000 0.219 1167 E C -0.881 175.531 176.600 -0.313 0.000 1.275 1167 E CA 0.223 56.465 56.400 -0.263 0.000 0.714 1167 E CB -0.332 29.367 29.700 -0.003 0.000 1.154 1167 E HN 0.344 nan 8.360 nan 0.000 0.363 1168 R N 0.141 120.441 120.500 -0.333 0.000 2.254 1168 R HA 0.172 4.512 4.340 0.000 0.000 0.318 1168 R C 0.257 176.404 176.300 -0.255 0.000 1.031 1168 R CA -0.166 55.830 56.100 -0.174 0.000 0.905 1168 R CB 0.476 30.733 30.300 -0.072 0.000 1.050 1168 R HN 0.208 nan 8.270 nan 0.000 0.456 1169 Y N -0.321 120.007 120.300 0.047 0.000 2.449 1169 Y HA 0.024 4.574 4.550 0.000 0.000 0.254 1169 Y C 0.691 176.618 175.900 0.045 0.000 1.140 1169 Y CA -0.079 58.045 58.100 0.040 0.000 1.272 1169 Y CB 0.437 38.911 38.460 0.024 0.000 1.114 1169 Y HN 0.504 nan 8.280 nan 0.000 0.525 1170 D N 1.433 121.944 120.400 0.184 0.000 2.563 1170 D HA 0.157 4.797 4.640 0.000 0.000 0.222 1170 D C -0.009 176.355 176.300 0.106 0.000 1.145 1170 D CA 0.113 54.198 54.000 0.141 0.000 1.001 1170 D CB -0.122 40.760 40.800 0.136 0.000 1.049 1170 D HN 0.247 nan 8.370 nan 0.000 0.515 1171 T N -1.625 112.961 114.554 0.054 0.000 2.696 1171 T HA 0.156 4.507 4.350 0.000 0.000 0.291 1171 T C 0.843 175.551 174.700 0.013 0.000 1.095 1171 T CA -0.812 61.273 62.100 -0.026 0.000 1.026 1171 T CB 0.253 69.080 68.868 -0.068 0.000 1.390 1171 T HN 0.144 nan 8.240 nan 0.000 0.513 1172 Y N 1.196 121.428 120.300 -0.113 0.000 2.181 1172 Y HA -0.076 4.474 4.550 0.000 0.000 0.288 1172 Y C 2.724 178.603 175.900 -0.035 0.000 1.146 1172 Y CA 2.413 60.469 58.100 -0.072 0.000 1.164 1172 Y CB -0.121 38.286 38.460 -0.088 0.000 0.982 1172 Y HN 0.725 nan 8.280 nan 0.000 0.515 1173 S N -1.047 114.537 115.700 -0.193 0.000 2.458 1173 S HA 0.177 4.647 4.470 0.000 0.000 0.223 1173 S C 1.759 176.291 174.600 -0.113 0.000 1.019 1173 S CA 0.534 58.591 58.200 -0.239 0.000 0.937 1173 S CB -0.259 62.891 63.200 -0.083 0.000 0.788 1173 S HN 0.927 nan 8.310 nan 0.000 0.511 1174 G N 2.073 110.855 108.800 -0.029 0.000 2.153 1174 G HA2 -0.305 3.655 3.960 0.000 0.000 0.252 1174 G HA3 -0.305 3.655 3.960 0.000 0.000 0.252 1174 G C -0.025 174.970 174.900 0.159 0.000 0.994 1174 G CA 0.472 45.609 45.100 0.061 0.000 0.698 1174 G HN 1.021 nan 8.290 nan 0.000 0.521 1175 R N -1.553 119.009 120.500 0.103 0.000 2.808 1175 R HA 0.793 5.134 4.340 0.000 0.000 0.272 1175 R C -1.365 174.958 176.300 0.038 0.000 0.995 1175 R CA -0.880 55.310 56.100 0.149 0.000 0.917 1175 R CB 1.926 32.282 30.300 0.094 0.000 1.217 1175 R HN 0.296 nan 8.270 nan 0.000 0.471 1176 V N 2.219 122.173 119.914 0.067 0.000 2.540 1176 V HA 0.281 4.402 4.120 0.000 0.000 0.302 1176 V C 0.099 176.257 176.094 0.107 0.000 1.035 1176 V CA -1.050 61.243 62.300 -0.010 0.000 0.873 1176 V CB 1.715 33.418 31.823 -0.201 0.000 0.992 1176 V HN 0.669 nan 8.190 nan 0.000 0.428 1177 V N 5.709 125.704 119.914 0.136 0.000 2.814 1177 V HA 0.001 4.121 4.120 0.000 0.000 0.307 1177 V C 1.948 178.152 176.094 0.183 0.000 1.089 1177 V CA 0.795 63.198 62.300 0.172 0.000 1.212 1177 V CB 0.740 32.696 31.823 0.221 0.000 0.912 1177 V HN 0.981 nan 8.190 nan 0.000 0.497 1178 R N 3.595 124.176 120.500 0.134 0.000 2.134 1178 R HA -0.287 4.053 4.340 0.000 0.000 0.248 1178 R C 1.947 178.297 176.300 0.083 0.000 1.143 1178 R CA 2.838 58.998 56.100 0.099 0.000 0.957 1178 R CB -0.648 29.698 30.300 0.076 0.000 0.867 1178 R HN 1.007 nan 8.270 nan 0.000 0.441 1179 H N -0.902 118.159 119.070 -0.016 0.000 2.390 1179 H HA -0.153 4.403 4.556 0.000 0.000 0.298 1179 H C 1.242 176.389 175.328 -0.301 0.000 1.106 1179 H CA 2.376 58.321 56.048 -0.172 0.000 1.297 1179 H CB -0.238 29.377 29.762 -0.246 0.000 1.375 1179 H HN 0.285 nan 8.280 nan 0.000 0.509 1180 F N -0.147 119.785 119.950 -0.030 0.000 2.721 1180 F HA 0.225 4.753 4.527 0.001 0.000 0.301 1180 F C 0.996 176.764 175.800 -0.053 0.000 1.096 1180 F CA -0.221 57.734 58.000 -0.075 0.000 1.308 1180 F CB 0.289 39.298 39.000 0.016 0.000 1.086 1180 F HN -0.150 nan 8.300 nan 0.000 0.587 1181 K N 0.556 121.021 120.400 0.109 0.000 2.436 1181 K HA 0.228 4.548 4.320 0.000 0.000 0.282 1181 K C 1.159 177.783 176.600 0.039 0.000 1.044 1181 K CA 0.944 57.306 56.287 0.124 0.000 1.028 1181 K CB 0.086 32.654 32.500 0.113 0.000 0.919 1181 K HN 0.366 nan 8.250 nan 0.000 0.474 1182 G N 2.168 111.011 108.800 0.072 0.000 2.162 1182 G HA2 -0.338 3.623 3.960 0.000 0.000 0.260 1182 G HA3 -0.338 3.623 3.960 0.000 0.000 0.260 1182 G C 0.794 175.624 174.900 -0.116 0.000 0.976 1182 G CA 0.866 45.958 45.100 -0.013 0.000 0.655 1182 G HN 0.721 nan 8.290 nan 0.000 0.533 1183 S N -0.813 114.822 115.700 -0.107 0.000 2.406 1183 S HA 0.081 4.551 4.470 0.000 0.000 0.228 1183 S C 2.251 176.626 174.600 -0.375 0.000 1.020 1183 S CA 1.538 59.535 58.200 -0.339 0.000 0.965 1183 S CB -0.231 62.904 63.200 -0.108 0.000 0.798 1183 S HN 0.712 nan 8.310 nan 0.000 0.488 1184 M N 1.648 121.268 119.600 0.034 0.000 2.132 1184 M HA -0.068 4.412 4.480 0.000 0.000 0.263 1184 M C 2.353 178.674 176.300 0.035 0.000 1.065 1184 M CA 2.019 57.435 55.300 0.193 0.000 1.122 1184 M CB -0.280 32.501 32.600 0.302 0.000 1.365 1184 M HN 0.496 nan 8.290 nan 0.000 0.411 1185 E N 0.035 120.224 120.200 -0.018 0.000 2.118 1185 E HA -0.243 4.107 4.350 0.000 0.000 0.195 1185 E C 1.799 178.341 176.600 -0.098 0.000 0.992 1185 E CA 1.383 57.762 56.400 -0.036 0.000 0.804 1185 E CB -0.043 29.638 29.700 -0.033 0.000 0.741 1185 E HN 0.578 nan 8.360 nan 0.000 0.458 1186 E N -0.196 119.855 120.200 -0.249 0.000 2.047 1186 E HA -0.183 4.167 4.350 0.000 0.000 0.191 1186 E C 1.865 178.358 176.600 -0.179 0.000 0.987 1186 E CA 1.319 57.524 56.400 -0.325 0.000 0.799 1186 E CB -0.307 29.042 29.700 -0.585 0.000 0.752 1186 E HN 0.509 nan 8.360 nan 0.000 0.449 1187 W N 1.292 122.582 121.300 -0.016 0.000 2.363 1187 W HA -0.180 4.480 4.660 0.000 0.000 0.296 1187 W C 2.581 179.060 176.519 -0.066 0.000 1.212 1187 W CA 0.212 57.524 57.345 -0.056 0.000 1.260 1187 W CB -0.290 29.097 29.460 -0.122 0.000 1.131 1187 W HN 0.194 nan 8.180 nan 0.000 0.530 1188 Q N 0.562 120.446 119.800 0.140 0.000 2.061 1188 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 1188 Q C 2.477 178.512 176.000 0.059 0.000 0.984 1188 Q CA 2.301 58.145 55.803 0.069 0.000 0.846 1188 Q CB -0.515 28.249 28.738 0.042 0.000 0.902 1188 Q HN 0.290 nan 8.270 nan 0.000 0.421 1189 A N -0.111 122.733 122.820 0.039 0.000 2.019 1189 A HA -0.134 4.186 4.320 0.000 0.000 0.219 1189 A C 1.791 179.402 177.584 0.046 0.000 1.164 1189 A CA 1.224 53.277 52.037 0.027 0.000 0.644 1189 A CB -0.302 18.698 19.000 -0.001 0.000 0.805 1189 A HN 0.383 nan 8.150 nan 0.000 0.449 1190 M N -1.447 118.202 119.600 0.082 0.000 2.561 1190 M HA 0.180 4.661 4.480 0.000 0.000 0.238 1190 M C 1.286 177.636 176.300 0.084 0.000 1.131 1190 M CA 0.749 56.108 55.300 0.098 0.000 1.046 1190 M CB 0.377 33.081 32.600 0.174 0.000 1.532 1190 M HN 0.616 nan 8.290 nan 0.000 0.497 1191 G N 0.459 109.304 108.800 0.074 0.000 2.175 1191 G HA2 -0.198 3.762 3.960 0.000 0.000 0.244 1191 G HA3 -0.198 3.762 3.960 0.000 0.000 0.244 1191 G C 0.082 175.008 174.900 0.044 0.000 0.982 1191 G CA -0.256 44.880 45.100 0.061 0.000 0.641 1191 G HN 0.288 nan 8.290 nan 0.000 0.527 1192 V N 1.857 121.793 119.914 0.037 0.000 2.673 1192 V HA 0.221 4.342 4.120 0.000 0.000 0.303 1192 V C 1.848 177.898 176.094 -0.073 0.000 1.046 1192 V CA 1.159 63.439 62.300 -0.034 0.000 1.126 1192 V CB 1.259 33.044 31.823 -0.063 0.000 0.934 1192 V HN 0.401 nan 8.190 nan 0.000 0.487 1193 M N 3.236 122.777 119.600 -0.099 0.000 2.287 1193 M HA 0.100 4.580 4.480 0.000 0.000 0.266 1193 M C 0.639 176.842 176.300 -0.162 0.000 1.079 1193 M CA 1.065 56.291 55.300 -0.123 0.000 1.146 1193 M CB 0.026 32.572 32.600 -0.091 0.000 1.374 1193 M HN 0.953 nan 8.290 nan 0.000 0.435 1194 N N -1.695 116.889 118.700 -0.192 0.000 3.046 1194 N HA 0.164 4.905 4.740 0.000 0.000 0.243 1194 N C -1.966 173.400 175.510 -0.240 0.000 1.452 1194 N CA -0.683 52.260 53.050 -0.178 0.000 0.882 1194 N CB 1.130 39.567 38.487 -0.083 0.000 1.425 1194 N HN 0.014 nan 8.380 nan 0.000 0.517 1195 Y N -0.408 119.845 120.300 -0.078 0.000 2.377 1195 Y HA 0.458 5.008 4.550 0.000 0.000 0.339 1195 Y C 0.205 176.057 175.900 -0.080 0.000 1.011 1195 Y CA -0.356 57.685 58.100 -0.098 0.000 1.093 1195 Y CB 1.735 40.121 38.460 -0.124 0.000 1.201 1195 Y HN 0.775 nan 8.280 nan 0.000 0.455 1196 E N 0.513 120.784 120.200 0.119 0.000 2.421 1196 E HA 0.476 4.826 4.350 0.000 0.000 0.265 1196 E C -1.062 175.567 176.600 0.049 0.000 0.990 1196 E CA -0.808 55.631 56.400 0.066 0.000 0.874 1196 E CB 1.139 30.864 29.700 0.042 0.000 1.646 1196 E HN 0.535 nan 8.360 nan 0.000 0.451 1197 M N -0.467 119.155 119.600 0.037 0.000 2.414 1197 M HA 0.352 4.832 4.480 0.000 0.000 0.357 1197 M C -0.161 176.151 176.300 0.019 0.000 1.059 1197 M CA 0.215 55.532 55.300 0.027 0.000 0.959 1197 M CB 0.655 33.276 32.600 0.034 0.000 1.522 1197 M HN 0.537 nan 8.290 nan 0.000 0.551 1198 E N -0.755 119.455 120.200 0.016 0.000 2.535 1198 E HA 0.064 4.414 4.350 0.000 0.000 0.216 1198 E C 1.796 178.395 176.600 -0.001 0.000 0.845 1198 E CA 0.505 56.910 56.400 0.008 0.000 1.306 1198 E CB 0.491 30.197 29.700 0.010 0.000 1.291 1198 E HN 0.308 nan 8.360 nan 0.000 0.635 1199 S N 0.670 116.370 115.700 0.001 0.000 2.383 1199 S HA -0.040 4.431 4.470 0.000 0.000 0.227 1199 S C 2.210 176.807 174.600 -0.006 0.000 1.026 1199 S CA 0.837 59.034 58.200 -0.005 0.000 0.981 1199 S CB -0.195 63.004 63.200 -0.003 0.000 0.818 1199 S HN 0.218 nan 8.310 nan 0.000 0.472 1200 A N 1.976 124.797 122.820 0.002 0.000 1.883 1200 A HA -0.059 4.261 4.320 0.000 0.000 0.217 1200 A C 2.448 180.042 177.584 0.018 0.000 1.186 1200 A CA 2.228 54.275 52.037 0.017 0.000 0.624 1200 A CB -1.761 17.255 19.000 0.026 0.000 0.822 1200 A HN 0.556 nan 8.150 nan 0.000 0.444 1201 T N 0.044 114.602 114.554 0.008 0.000 2.674 1201 T HA -0.148 4.202 4.350 0.000 0.000 0.265 1201 T C 1.880 176.516 174.700 -0.106 0.000 1.039 1201 T CA 1.585 63.679 62.100 -0.010 0.000 1.150 1201 T CB -0.464 68.406 68.868 0.003 0.000 0.864 1201 T HN 0.352 nan 8.240 nan 0.000 0.427 1202 L N 1.034 122.196 121.223 -0.102 0.000 1.989 1202 L HA -0.036 4.304 4.340 0.000 0.000 0.211 1202 L C 2.203 178.986 176.870 -0.144 0.000 1.071 1202 L CA 1.744 56.489 54.840 -0.158 0.000 0.749 1202 L CB -0.728 41.271 42.059 -0.100 0.000 0.890 1202 L HN 0.257 nan 8.230 nan 0.000 0.431 1203 L N -1.371 119.816 121.223 -0.060 0.000 2.056 1203 L HA -0.167 4.174 4.340 0.000 0.000 0.207 1203 L C 2.346 179.219 176.870 0.006 0.000 1.078 1203 L CA 1.604 56.437 54.840 -0.011 0.000 0.749 1203 L CB -1.150 40.924 42.059 0.026 0.000 0.901 1203 L HN 0.299 nan 8.230 nan 0.000 0.433 1204 T N 0.566 115.121 114.554 0.002 0.000 2.737 1204 T HA -0.204 4.146 4.350 0.000 0.000 0.265 1204 T C 1.872 176.483 174.700 -0.149 0.000 1.038 1204 T CA 1.859 63.979 62.100 0.033 0.000 1.144 1204 T CB -0.227 68.684 68.868 0.071 0.000 0.866 1204 T HN 0.439 nan 8.240 nan 0.000 0.434 1205 M N 0.349 119.729 119.600 -0.367 0.000 2.175 1205 M HA -0.028 4.452 4.480 0.000 0.000 0.264 1205 M C 2.212 178.244 176.300 -0.448 0.000 1.063 1205 M CA 1.547 56.382 55.300 -0.775 0.000 1.119 1205 M CB -1.023 30.622 32.600 -1.592 0.000 1.377 1205 M HN 0.183 nan 8.290 nan 0.000 0.415 1206 C N 1.400 120.529 119.300 -0.285 0.000 2.476 1206 C HA 0.145 4.605 4.460 0.000 0.000 0.278 1206 C C 3.270 178.246 174.990 -0.024 0.000 1.274 1206 C CA 0.967 59.903 59.018 -0.136 0.000 1.713 1206 C CB -1.239 26.458 27.740 -0.072 0.000 2.039 1206 C HN 0.770 nan 8.230 nan 0.000 0.484 1207 A N 1.005 123.845 122.820 0.033 0.000 2.019 1207 A HA -0.134 4.186 4.320 0.000 0.000 0.219 1207 A C 2.123 179.811 177.584 0.173 0.000 1.164 1207 A CA 2.154 54.289 52.037 0.165 0.000 0.644 1207 A CB -0.566 18.625 19.000 0.318 0.000 0.805 1207 A HN 0.718 nan 8.150 nan 0.000 0.449 1208 S N -2.115 113.569 115.700 -0.028 0.000 2.557 1208 S HA 0.220 4.690 4.470 0.000 0.000 0.223 1208 S C 0.848 175.411 174.600 -0.060 0.000 0.969 1208 S CA 0.125 58.231 58.200 -0.156 0.000 0.927 1208 S CB 0.131 63.038 63.200 -0.489 0.000 0.806 1208 S HN 0.620 nan 8.310 nan 0.000 0.489 1209 Q N 0.176 119.961 119.800 -0.025 0.000 2.093 1209 Q HA 0.329 4.669 4.340 0.000 0.000 0.217 1209 Q C 0.724 176.741 176.000 0.030 0.000 0.785 1209 Q CA 0.091 55.893 55.803 -0.003 0.000 1.038 1209 Q CB 1.109 29.828 28.738 -0.031 0.000 1.190 1209 Q HN 0.638 nan 8.270 nan 0.000 0.468 1210 G N 1.487 110.316 108.800 0.048 0.000 2.153 1210 G HA2 -0.277 3.683 3.960 0.000 0.000 0.252 1210 G HA3 -0.277 3.683 3.960 0.000 0.000 0.252 1210 G C -0.019 174.925 174.900 0.073 0.000 0.994 1210 G CA 0.212 45.349 45.100 0.062 0.000 0.698 1210 G HN 0.258 nan 8.290 nan 0.000 0.521 1211 L N -0.145 121.127 121.223 0.081 0.000 2.343 1211 L HA 0.584 4.925 4.340 0.000 0.000 0.275 1211 L C 1.067 178.020 176.870 0.138 0.000 1.056 1211 L CA -1.033 53.889 54.840 0.138 0.000 0.804 1211 L CB 1.117 43.295 42.059 0.200 0.000 1.203 1211 L HN 0.051 nan 8.230 nan 0.000 0.440 1212 R N 2.003 122.594 120.500 0.150 0.000 2.254 1212 R HA 0.705 5.045 4.340 0.000 0.000 0.318 1212 R C -0.637 175.767 176.300 0.173 0.000 1.031 1212 R CA -0.403 55.772 56.100 0.124 0.000 0.905 1212 R CB 1.431 31.776 30.300 0.076 0.000 1.050 1212 R HN 0.717 nan 8.270 nan 0.000 0.456 1213 A N 1.597 124.496 122.820 0.132 0.000 2.475 1213 A HA 0.824 5.144 4.320 0.000 0.000 0.301 1213 A C -0.682 176.948 177.584 0.077 0.000 1.059 1213 A CA -0.654 51.462 52.037 0.131 0.000 0.710 1213 A CB 2.220 21.278 19.000 0.097 0.000 1.288 1213 A HN 0.757 nan 8.150 nan 0.000 0.408 1214 G N 0.473 109.314 108.800 0.069 0.000 2.642 1214 G HA2 0.631 4.591 3.960 0.000 0.000 0.293 1214 G HA3 0.631 4.591 3.960 0.000 0.000 0.293 1214 G C -1.253 173.669 174.900 0.036 0.000 1.341 1214 G CA -0.464 44.658 45.100 0.037 0.000 0.916 1214 G HN 0.570 nan 8.290 nan 0.000 0.474 1215 M N 1.283 120.896 119.600 0.022 0.000 2.326 1215 M HA 0.556 5.037 4.480 0.000 0.000 0.292 1215 M C -1.613 174.696 176.300 0.014 0.000 1.081 1215 M CA -0.790 54.522 55.300 0.020 0.000 0.919 1215 M CB 1.876 34.486 32.600 0.016 0.000 1.634 1215 M HN 0.480 nan 8.290 nan 0.000 0.451 1216 V N 3.181 123.105 119.914 0.016 0.000 2.808 1216 V HA 0.977 5.097 4.120 0.000 0.000 0.308 1216 V C -1.527 174.579 176.094 0.020 0.000 1.099 1216 V CA -0.239 62.070 62.300 0.016 0.000 0.920 1216 V CB 1.969 33.799 31.823 0.011 0.000 1.014 1216 V HN 1.009 nan 8.190 nan 0.000 0.425 1217 A N 3.949 126.783 122.820 0.023 0.000 2.539 1217 A HA 0.945 5.265 4.320 0.000 0.000 0.296 1217 A C -0.190 177.413 177.584 0.031 0.000 1.073 1217 A CA -0.176 51.876 52.037 0.024 0.000 0.700 1217 A CB 1.926 20.939 19.000 0.021 0.000 1.296 1217 A HN 1.572 nan 8.150 nan 0.000 0.405 1218 G N -0.132 108.686 108.800 0.029 0.000 2.348 1218 G HA2 0.524 4.484 3.960 0.000 0.000 0.312 1218 G HA3 0.524 4.484 3.960 0.000 0.000 0.312 1218 G C -0.551 174.360 174.900 0.019 0.000 1.126 1218 G CA -0.374 44.744 45.100 0.030 0.000 0.865 1218 G HN 0.903 nan 8.290 nan 0.000 0.474 1219 V N 3.415 123.339 119.914 0.017 0.000 2.427 1219 V HA 0.092 4.212 4.120 0.000 0.000 0.268 1219 V C 1.292 177.386 176.094 0.000 0.000 1.046 1219 V CA 0.058 62.361 62.300 0.005 0.000 0.970 1219 V CB 0.493 32.314 31.823 -0.003 0.000 1.001 1219 V HN 0.767 nan 8.190 nan 0.000 0.476 1220 I N 3.505 124.078 120.570 0.006 0.000 3.708 1220 I HA 0.447 4.617 4.170 0.000 0.000 0.302 1220 I C 0.415 176.536 176.117 0.008 0.000 1.255 1220 I CA 0.553 61.856 61.300 0.006 0.000 1.362 1220 I CB 0.739 38.747 38.000 0.014 0.000 1.100 1220 I HN 0.412 nan 8.210 nan 0.000 0.434 1221 V N 0.954 120.873 119.914 0.008 0.000 3.147 1221 V HA 0.453 4.573 4.120 0.000 0.000 0.306 1221 V C -1.715 174.377 176.094 -0.004 0.000 1.209 1221 V CA -0.664 61.640 62.300 0.007 0.000 1.023 1221 V CB 2.410 34.244 31.823 0.020 0.000 1.059 1221 V HN 0.340 nan 8.190 nan 0.000 0.435 1222 N N 3.675 122.372 118.700 -0.006 0.000 2.446 1222 N HA 0.373 5.113 4.740 0.000 0.000 0.265 1222 N C 0.526 176.036 175.510 -0.000 0.000 0.975 1222 N CA -0.605 52.437 53.050 -0.014 0.000 0.928 1222 N CB 1.722 40.193 38.487 -0.026 0.000 1.160 1222 N HN 0.558 nan 8.380 nan 0.000 0.495 1223 R N 0.728 121.232 120.500 0.007 0.000 2.285 1223 R HA -0.045 4.295 4.340 0.000 0.000 0.213 1223 R C 1.375 177.693 176.300 0.029 0.000 1.068 1223 R CA 0.877 56.993 56.100 0.026 0.000 1.004 1223 R CB -0.696 29.640 30.300 0.061 0.000 0.873 1223 R HN 0.653 nan 8.270 nan 0.000 0.467 1224 T N -1.631 112.933 114.554 0.016 0.000 3.194 1224 T HA 0.009 4.359 4.350 0.000 0.000 0.251 1224 T C 1.272 175.982 174.700 0.017 0.000 1.132 1224 T CA 0.362 62.472 62.100 0.018 0.000 1.028 1224 T CB 0.142 69.015 68.868 0.009 0.000 0.976 1224 T HN 0.329 nan 8.240 nan 0.000 0.535 1225 Q N -0.796 119.013 119.800 0.017 0.000 2.215 1225 Q HA 0.359 4.699 4.340 0.000 0.000 0.257 1225 Q C 0.180 176.194 176.000 0.023 0.000 0.792 1225 Q CA -0.182 55.632 55.803 0.017 0.000 0.958 1225 Q CB 0.862 29.608 28.738 0.012 0.000 1.158 1225 Q HN 0.487 nan 8.270 nan 0.000 0.490 1226 Q N -0.296 119.519 119.800 0.025 0.000 2.426 1226 Q HA 0.273 4.613 4.340 0.000 0.000 0.278 1226 Q C -0.481 175.535 176.000 0.028 0.000 1.007 1226 Q CA -0.193 55.628 55.803 0.030 0.000 0.850 1226 Q CB 2.708 31.463 28.738 0.027 0.000 1.427 1226 Q HN 0.049 nan 8.270 nan 0.000 0.391 1227 E N 0.865 121.087 120.200 0.036 0.000 2.038 1227 E HA 0.106 4.456 4.350 0.000 0.000 0.190 1227 E C 0.178 176.791 176.600 0.022 0.000 0.967 1227 E CA 0.406 56.815 56.400 0.015 0.000 0.816 1227 E CB 0.487 30.216 29.700 0.048 0.000 0.784 1227 E HN 0.362 nan 8.360 nan 0.000 0.456 1228 I N 3.392 124.009 120.570 0.077 0.000 2.416 1228 I HA 0.141 4.312 4.170 0.000 0.000 0.288 1228 I C -1.884 174.282 176.117 0.081 0.000 1.051 1228 I CA -2.111 59.259 61.300 0.116 0.000 1.375 1228 I CB 0.060 38.143 38.000 0.138 0.000 1.407 1228 I HN -0.037 nan 8.210 nan 0.000 0.516 1235 K N 0.771 121.153 120.400 -0.029 0.000 2.283 1235 K HA -0.014 4.306 4.320 0.000 0.000 0.202 1235 K C 1.523 178.107 176.600 -0.026 0.000 1.048 1235 K CA 1.432 57.705 56.287 -0.023 0.000 0.948 1235 K CB 0.100 32.588 32.500 -0.019 0.000 0.742 1235 K HN 0.514 nan 8.250 nan 0.000 0.458 1236 Q N -0.686 119.088 119.800 -0.043 0.000 2.389 1236 Q HA -0.035 4.305 4.340 0.000 0.000 0.204 1236 Q C 1.301 177.234 176.000 -0.113 0.000 0.944 1236 Q CA 0.914 56.683 55.803 -0.057 0.000 0.908 1236 Q CB 0.509 29.201 28.738 -0.078 0.000 1.002 1236 Q HN 0.311 nan 8.270 nan 0.000 0.493 1237 T N 1.047 115.537 114.554 -0.107 0.000 2.809 1237 T HA -0.150 4.200 4.350 0.000 0.000 0.260 1237 T C 1.580 176.275 174.700 -0.008 0.000 1.039 1237 T CA 1.536 63.571 62.100 -0.109 0.000 1.141 1237 T CB -0.043 68.782 68.868 -0.072 0.000 0.869 1237 T HN 0.534 nan 8.240 nan 0.000 0.437 1238 E N 0.895 121.095 120.200 -0.000 0.000 2.208 1238 E HA 0.019 4.369 4.350 0.000 0.000 0.193 1238 E C 2.234 178.854 176.600 0.034 0.000 0.988 1238 E CA 0.964 57.374 56.400 0.018 0.000 0.828 1238 E CB -0.323 29.378 29.700 0.002 0.000 0.763 1238 E HN 0.158 nan 8.360 nan 0.000 0.478 1239 S N -0.127 115.596 115.700 0.039 0.000 2.400 1239 S HA -0.175 4.295 4.470 0.000 0.000 0.232 1239 S C 1.684 176.359 174.600 0.126 0.000 1.025 1239 S CA 1.084 59.322 58.200 0.062 0.000 0.993 1239 S CB -0.389 62.847 63.200 0.059 0.000 0.808 1239 S HN 0.465 nan 8.310 nan 0.000 0.478 1240 H N -0.038 119.024 119.070 -0.013 0.000 2.307 1240 H HA 0.009 4.565 4.556 0.000 0.000 0.303 1240 H C 2.478 177.799 175.328 -0.013 0.000 1.073 1240 H CA 1.038 57.078 56.048 -0.012 0.000 1.338 1240 H CB -0.143 29.614 29.762 -0.008 0.000 1.389 1240 H HN 0.463 nan 8.280 nan 0.000 0.503 1241 A N 0.595 123.492 122.820 0.128 0.000 1.902 1241 A HA -0.134 4.186 4.320 0.000 0.000 0.217 1241 A C 2.652 180.251 177.584 0.026 0.000 1.181 1241 A CA 1.475 53.547 52.037 0.059 0.000 0.623 1241 A CB -0.827 18.202 19.000 0.049 0.000 0.818 1241 A HN 0.206 nan 8.150 nan 0.000 0.443 1242 V N -0.209 119.718 119.914 0.022 0.000 2.343 1242 V HA -0.262 3.859 4.120 0.000 0.000 0.247 1242 V C 2.504 178.593 176.094 -0.009 0.000 1.051 1242 V CA 2.430 64.731 62.300 0.001 0.000 1.036 1242 V CB -0.636 31.182 31.823 -0.008 0.000 0.654 1242 V HN 0.584 nan 8.190 nan 0.000 0.451 1243 K N -0.205 120.189 120.400 -0.010 0.000 2.063 1243 K HA -0.153 4.167 4.320 0.000 0.000 0.208 1243 K C 1.944 178.520 176.600 -0.041 0.000 1.048 1243 K CA 1.695 57.963 56.287 -0.032 0.000 0.928 1243 K CB -0.314 32.155 32.500 -0.052 0.000 0.713 1243 K HN 0.405 nan 8.250 nan 0.000 0.442 1244 I N -0.442 120.105 120.570 -0.038 0.000 2.226 1244 I HA -0.260 3.910 4.170 0.000 0.000 0.245 1244 I C 2.161 178.261 176.117 -0.028 0.000 1.100 1244 I CA 0.848 62.124 61.300 -0.040 0.000 1.374 1244 I CB -0.160 37.821 38.000 -0.032 0.000 1.057 1244 I HN 0.033 nan 8.210 nan 0.000 0.413 1245 V N 0.249 120.153 119.914 -0.017 0.000 2.427 1245 V HA -0.193 3.927 4.120 0.000 0.000 0.248 1245 V C 2.337 178.421 176.094 -0.017 0.000 1.051 1245 V CA 1.567 63.860 62.300 -0.013 0.000 1.048 1245 V CB 0.188 32.010 31.823 -0.002 0.000 0.666 1245 V HN 0.208 nan 8.190 nan 0.000 0.456 1246 V N 0.057 119.959 119.914 -0.020 0.000 2.358 1246 V HA -0.190 3.930 4.120 0.000 0.000 0.246 1246 V C 2.517 178.596 176.094 -0.025 0.000 1.047 1246 V CA 2.195 64.482 62.300 -0.022 0.000 1.035 1246 V CB -0.638 31.171 31.823 -0.023 0.000 0.658 1246 V HN 0.662 nan 8.190 nan 0.000 0.452 1247 E N 0.891 121.072 120.200 -0.031 0.000 2.150 1247 E HA -0.145 4.205 4.350 0.000 0.000 0.193 1247 E C 2.060 178.639 176.600 -0.034 0.000 0.985 1247 E CA 1.555 57.934 56.400 -0.034 0.000 0.814 1247 E CB -0.392 29.283 29.700 -0.042 0.000 0.752 1247 E HN 0.514 nan 8.360 nan 0.000 0.466 1248 A N 0.746 123.546 122.820 -0.034 0.000 1.898 1248 A HA 0.055 4.375 4.320 0.000 0.000 0.216 1248 A C 2.448 180.012 177.584 -0.033 0.000 1.181 1248 A CA 1.773 53.789 52.037 -0.036 0.000 0.620 1248 A CB -0.985 17.994 19.000 -0.035 0.000 0.819 1248 A HN 0.375 nan 8.150 nan 0.000 0.442 1249 A N -0.151 122.653 122.820 -0.028 0.000 1.883 1249 A HA -0.228 4.092 4.320 0.000 0.000 0.217 1249 A C 2.205 179.772 177.584 -0.028 0.000 1.186 1249 A CA 1.907 53.927 52.037 -0.028 0.000 0.624 1249 A CB -0.567 18.418 19.000 -0.024 0.000 0.822 1249 A HN 0.518 nan 8.150 nan 0.000 0.444 1250 R N -0.737 119.747 120.500 -0.026 0.000 2.113 1250 R HA -0.182 4.158 4.340 0.000 0.000 0.244 1250 R C 2.289 178.575 176.300 -0.025 0.000 1.142 1250 R CA 2.135 58.221 56.100 -0.024 0.000 0.953 1250 R CB -0.223 30.063 30.300 -0.023 0.000 0.860 1250 R HN 0.541 nan 8.270 nan 0.000 0.438 1251 R N -0.400 120.082 120.500 -0.029 0.000 2.276 1251 R HA 0.023 4.364 4.340 0.000 0.000 0.203 1251 R C 1.326 177.609 176.300 -0.029 0.000 1.017 1251 R CA 0.569 56.651 56.100 -0.030 0.000 1.010 1251 R CB 0.207 30.485 30.300 -0.037 0.000 0.900 1251 R HN 0.225 nan 8.270 nan 0.000 0.469 1252 L N 0.208 121.413 121.223 -0.030 0.000 2.640 1252 L HA 0.221 4.562 4.340 0.000 0.000 0.230 1252 L C 0.383 177.237 176.870 -0.027 0.000 1.123 1252 L CA -0.198 54.624 54.840 -0.029 0.000 0.900 1252 L CB 0.244 42.284 42.059 -0.032 0.000 1.146 1252 L HN 0.056 nan 8.230 nan 0.000 0.484 1253 L N 0.000 121.208 121.223 -0.025 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 -0.024 0.000 0.813 1253 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 1253 L HN 0.000 nan 8.230 nan 0.000 0.502