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 1dl3_1_B DATA FIRST_RESID 1001 DATA SEQUENCE MVRVKICGIT NLEDALFSVE SGADYVGFVF YPKSKRYISP EDARRISVEL DATA SEQUENCE PXXVERVGVF VNEEPEKILD VASYVQLNAV QLHGEEPIEL CRKIAERILV DATA SEQUENCE WKAVGVSNER DMERALNYRE FPILLDTXXX XXXXXXKTFD WSLILPYRDR DATA SEQUENCE FRYLVLSGGL NPENVRSAID VVRPFAVDVS SGVEAFPGKK DHDSIKMFIK DATA SEQUENCE NAKGL 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 1001 M HA 0.000 nan 4.480 nan 0.000 0.227 1001 M C 0.000 176.259 176.300 -0.069 0.000 1.140 1001 M CA 0.000 55.277 55.300 -0.039 0.000 0.988 1001 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 1002 V N 4.250 124.103 119.914 -0.102 0.000 2.540 1002 V HA 0.694 4.814 4.120 0.000 0.000 0.302 1002 V C -0.361 175.627 176.094 -0.177 0.000 1.035 1002 V CA -0.417 61.794 62.300 -0.148 0.000 0.873 1002 V CB 2.203 33.950 31.823 -0.125 0.000 0.992 1002 V HN 0.880 nan 8.190 nan 0.000 0.428 1003 R N 3.463 123.794 120.500 -0.282 0.000 2.615 1003 R HA 0.675 5.015 4.340 0.000 0.000 0.270 1003 R C -0.921 175.330 176.300 -0.081 0.000 1.081 1003 R CA -0.002 55.980 56.100 -0.198 0.000 1.154 1003 R CB 1.452 31.589 30.300 -0.270 0.000 1.063 1003 R HN 0.607 nan 8.270 nan 0.000 0.519 1004 V N 2.048 121.973 119.914 0.018 0.000 2.638 1004 V HA 0.420 4.540 4.120 0.000 0.000 0.306 1004 V C -0.695 175.469 176.094 0.117 0.000 1.052 1004 V CA -0.838 61.506 62.300 0.074 0.000 0.885 1004 V CB 1.889 33.769 31.823 0.095 0.000 0.999 1004 V HN 0.623 nan 8.190 nan 0.000 0.424 1005 K N 4.985 125.415 120.400 0.050 0.000 2.463 1005 K HA 0.584 4.904 4.320 0.000 0.000 0.255 1005 K C -1.516 175.024 176.600 -0.100 0.000 0.942 1005 K CA -0.680 55.607 56.287 -0.000 0.000 0.814 1005 K CB 1.509 33.911 32.500 -0.164 0.000 1.122 1005 K HN 0.515 nan 8.250 nan 0.000 0.425 1006 I N 4.718 125.215 120.570 -0.121 0.000 2.307 1006 I HA 0.179 4.349 4.170 0.000 0.000 0.289 1006 I C 0.419 176.407 176.117 -0.214 0.000 1.021 1006 I CA -0.645 60.541 61.300 -0.190 0.000 1.224 1006 I CB 0.504 38.399 38.000 -0.174 0.000 1.376 1006 I HN 0.698 nan 8.210 nan 0.000 0.470 1007 C N 4.278 123.446 119.300 -0.220 0.000 2.354 1007 C HA 0.723 5.183 4.460 0.000 0.000 0.381 1007 C C 1.462 176.324 174.990 -0.215 0.000 1.240 1007 C CA 0.913 59.796 59.018 -0.224 0.000 2.089 1007 C CB 0.974 28.604 27.740 -0.184 0.000 2.234 1007 C HN 1.072 nan 8.230 nan 0.000 0.544 1008 G N 2.731 111.403 108.800 -0.213 0.000 2.176 1008 G HA2 -0.177 3.783 3.960 0.000 0.000 0.252 1008 G HA3 -0.177 3.783 3.960 0.000 0.000 0.252 1008 G C -0.063 174.732 174.900 -0.174 0.000 1.024 1008 G CA 0.071 45.062 45.100 -0.181 0.000 0.755 1008 G HN 0.616 nan 8.290 nan 0.000 0.507 1009 I N 1.487 121.935 120.570 -0.204 0.000 2.556 1009 I HA 0.282 4.452 4.170 0.000 0.000 0.284 1009 I C 1.638 177.730 176.117 -0.042 0.000 1.114 1009 I CA 1.322 62.536 61.300 -0.143 0.000 1.418 1009 I CB 0.876 38.753 38.000 -0.205 0.000 1.394 1009 I HN 0.360 nan 8.210 nan 0.000 0.552 1010 T N 1.320 115.852 114.554 -0.037 0.000 3.058 1010 T HA 0.239 4.589 4.350 0.000 0.000 0.278 1010 T C 0.004 174.703 174.700 -0.002 0.000 0.974 1010 T CA -0.525 61.562 62.100 -0.022 0.000 0.893 1010 T CB -0.330 68.507 68.868 -0.053 0.000 1.138 1010 T HN 0.674 nan 8.240 nan 0.000 0.529 1011 N N -0.360 118.348 118.700 0.013 0.000 2.504 1011 N HA 0.455 5.195 4.740 0.000 0.000 0.268 1011 N C 0.220 175.754 175.510 0.040 0.000 1.184 1011 N CA -1.034 52.029 53.050 0.021 0.000 0.875 1011 N CB 1.236 39.729 38.487 0.010 0.000 1.630 1011 N HN -0.088 nan 8.380 nan 0.000 0.486 1012 L N 0.637 121.886 121.223 0.043 0.000 2.042 1012 L HA -0.092 4.248 4.340 0.000 0.000 0.210 1012 L C 1.890 178.793 176.870 0.055 0.000 1.076 1012 L CA 1.922 56.793 54.840 0.051 0.000 0.749 1012 L CB -0.645 41.438 42.059 0.042 0.000 0.893 1012 L HN 0.698 nan 8.230 nan 0.000 0.432 1013 E N -0.098 120.138 120.200 0.060 0.000 2.048 1013 E HA -0.269 4.081 4.350 0.000 0.000 0.202 1013 E C 1.918 178.575 176.600 0.094 0.000 1.021 1013 E CA 1.850 58.305 56.400 0.093 0.000 0.825 1013 E CB -0.513 29.247 29.700 0.101 0.000 0.756 1013 E HN 0.609 nan 8.360 nan 0.000 0.454 1014 D N 0.466 120.902 120.400 0.060 0.000 2.087 1014 D HA -0.139 4.501 4.640 0.000 0.000 0.192 1014 D C 1.946 178.236 176.300 -0.017 0.000 0.993 1014 D CA 1.567 55.559 54.000 -0.014 0.000 0.828 1014 D CB -0.495 40.288 40.800 -0.028 0.000 0.968 1014 D HN 0.160 nan 8.370 nan 0.000 0.448 1015 A N 1.144 123.960 122.820 -0.007 0.000 1.896 1015 A HA -0.233 4.087 4.320 0.000 0.000 0.220 1015 A C 2.507 180.085 177.584 -0.009 0.000 1.206 1015 A CA 1.623 53.650 52.037 -0.017 0.000 0.647 1015 A CB -1.109 17.908 19.000 0.029 0.000 0.828 1015 A HN 0.262 nan 8.150 nan 0.000 0.455 1016 L N -2.606 118.633 121.223 0.025 0.000 2.042 1016 L HA -0.183 4.157 4.340 0.000 0.000 0.210 1016 L C 2.516 179.392 176.870 0.010 0.000 1.076 1016 L CA 1.750 56.604 54.840 0.024 0.000 0.749 1016 L CB -0.505 41.586 42.059 0.054 0.000 0.893 1016 L HN 0.504 nan 8.230 nan 0.000 0.432 1017 F N 0.432 120.300 119.950 -0.137 0.000 2.171 1017 F HA -0.217 4.310 4.527 0.000 0.000 0.300 1017 F C 2.623 178.314 175.800 -0.182 0.000 1.090 1017 F CA 1.625 59.504 58.000 -0.203 0.000 1.293 1017 F CB -0.115 38.600 39.000 -0.475 0.000 1.013 1017 F HN -0.034 nan 8.300 nan 0.000 0.486 1018 S N -0.355 115.299 115.700 -0.076 0.000 2.382 1018 S HA -0.164 4.306 4.470 0.000 0.000 0.228 1018 S C 2.201 176.705 174.600 -0.161 0.000 1.027 1018 S CA 1.313 59.442 58.200 -0.118 0.000 0.991 1018 S CB -0.659 62.486 63.200 -0.090 0.000 0.823 1018 S HN 0.237 nan 8.310 nan 0.000 0.469 1019 V N 2.435 122.267 119.914 -0.138 0.000 2.270 1019 V HA -0.135 3.985 4.120 0.000 0.000 0.245 1019 V C 2.552 178.546 176.094 -0.168 0.000 1.043 1019 V CA 1.511 63.734 62.300 -0.129 0.000 1.014 1019 V CB -0.656 31.114 31.823 -0.088 0.000 0.645 1019 V HN 0.385 nan 8.190 nan 0.000 0.447 1020 E N 0.586 120.656 120.200 -0.216 0.000 2.070 1020 E HA -0.216 4.134 4.350 0.000 0.000 0.197 1020 E C 2.413 178.828 176.600 -0.308 0.000 1.004 1020 E CA 1.915 58.159 56.400 -0.260 0.000 0.805 1020 E CB -0.576 28.921 29.700 -0.338 0.000 0.744 1020 E HN 0.590 nan 8.360 nan 0.000 0.451 1021 S N -1.022 114.422 115.700 -0.425 0.000 2.383 1021 S HA 0.006 4.476 4.470 0.000 0.000 0.227 1021 S C 1.575 176.064 174.600 -0.186 0.000 1.026 1021 S CA 1.278 59.273 58.200 -0.342 0.000 0.981 1021 S CB 0.177 63.155 63.200 -0.369 0.000 0.818 1021 S HN 0.543 nan 8.310 nan 0.000 0.472 1022 G N 0.148 108.854 108.800 -0.157 0.000 2.456 1022 G HA2 0.144 4.104 3.960 0.000 0.000 0.208 1022 G HA3 0.144 4.104 3.960 0.000 0.000 0.208 1022 G C 0.014 174.859 174.900 -0.092 0.000 1.004 1022 G CA -0.293 44.741 45.100 -0.111 0.000 0.791 1022 G HN 0.690 nan 8.290 nan 0.000 0.537 1023 A N 0.463 123.227 122.820 -0.093 0.000 2.511 1023 A HA 0.504 4.824 4.320 0.000 0.000 0.242 1023 A C 1.077 178.597 177.584 -0.106 0.000 1.069 1023 A CA 0.969 52.964 52.037 -0.071 0.000 0.763 1023 A CB 0.273 19.227 19.000 -0.077 0.000 1.001 1023 A HN 0.253 nan 8.150 nan 0.000 0.498 1024 D N -0.013 120.325 120.400 -0.102 0.000 2.301 1024 D HA 0.095 4.735 4.640 0.000 0.000 0.206 1024 D C -0.627 175.360 176.300 -0.521 0.000 0.979 1024 D CA 1.384 55.209 54.000 -0.292 0.000 0.874 1024 D CB 0.219 40.845 40.800 -0.289 0.000 0.968 1024 D HN 0.667 nan 8.370 nan 0.000 0.510 1025 Y N 0.014 120.253 120.300 -0.102 0.000 2.524 1025 Y HA 0.348 4.898 4.550 0.000 0.000 0.347 1025 Y C -0.316 175.479 175.900 -0.175 0.000 1.005 1025 Y CA -1.382 56.648 58.100 -0.118 0.000 1.025 1025 Y CB 2.348 40.720 38.460 -0.147 0.000 1.275 1025 Y HN -0.316 nan 8.280 nan 0.000 0.460 1026 V N -0.085 119.784 119.914 -0.074 0.000 2.483 1026 V HA 1.028 5.148 4.120 0.000 0.000 0.297 1026 V C -0.349 175.470 176.094 -0.458 0.000 1.027 1026 V CA -0.391 61.748 62.300 -0.268 0.000 0.855 1026 V CB 1.176 32.816 31.823 -0.305 0.000 0.995 1026 V HN 0.924 nan 8.190 nan 0.000 0.424 1027 G N 4.026 112.544 108.800 -0.470 0.000 2.417 1027 G HA2 0.760 4.720 3.960 0.000 0.000 0.334 1027 G HA3 0.760 4.720 3.960 0.000 0.000 0.334 1027 G C -1.444 173.058 174.900 -0.663 0.000 1.150 1027 G CA -0.708 44.106 45.100 -0.477 0.000 0.923 1027 G HN 0.658 nan 8.290 nan 0.000 0.485 1028 F N 0.135 119.944 119.950 -0.236 0.000 2.532 1028 F HA 0.487 5.014 4.527 0.000 0.000 0.321 1028 F C 0.108 175.445 175.800 -0.772 0.000 1.089 1028 F CA -1.016 56.678 58.000 -0.510 0.000 0.926 1028 F CB 2.510 41.145 39.000 -0.608 0.000 1.168 1028 F HN 0.189 nan 8.300 nan 0.000 0.459 1029 V N 3.396 122.950 119.914 -0.600 0.000 2.383 1029 V HA 0.209 4.329 4.120 0.000 0.000 0.275 1029 V C -0.458 175.188 176.094 -0.746 0.000 1.036 1029 V CA -0.379 61.612 62.300 -0.516 0.000 0.889 1029 V CB 0.729 32.423 31.823 -0.215 0.000 0.985 1029 V HN 0.619 nan 8.190 nan 0.000 0.459 1030 F N 4.556 124.351 119.950 -0.258 0.000 2.923 1030 F HA 0.340 4.867 4.527 0.000 0.000 0.314 1030 F C -0.101 175.842 175.800 0.238 0.000 1.196 1030 F CA -0.544 57.345 58.000 -0.186 0.000 1.320 1030 F CB 0.126 38.872 39.000 -0.424 0.000 0.953 1030 F HN 0.455 nan 8.300 nan 0.000 0.505 1031 Y N 2.574 123.035 120.300 0.268 0.000 2.417 1031 Y HA 0.433 4.983 4.550 0.000 0.000 0.336 1031 Y C -2.008 174.051 175.900 0.265 0.000 0.961 1031 Y CA -4.167 54.066 58.100 0.223 0.000 1.215 1031 Y CB 1.346 39.849 38.460 0.072 0.000 1.120 1031 Y HN -0.043 nan 8.280 nan 0.000 0.499 1032 P HA -0.189 nan 4.420 nan 0.000 0.217 1032 P C -0.135 176.816 177.300 -0.581 0.000 1.151 1032 P CA 1.952 64.690 63.100 -0.603 0.000 0.849 1032 P CB 0.220 31.675 31.700 -0.408 0.000 0.787 1033 K N -0.447 119.423 120.400 -0.885 0.000 3.226 1033 K HA 0.285 4.605 4.320 0.000 0.000 0.268 1033 K C 0.137 176.415 176.600 -0.538 0.000 1.217 1033 K CA -0.046 55.795 56.287 -0.743 0.000 1.242 1033 K CB -0.076 31.960 32.500 -0.774 0.000 1.389 1033 K HN -0.037 nan 8.250 nan 0.000 0.406 1034 S N 0.127 115.657 115.700 -0.284 0.000 2.548 1034 S HA 0.222 4.692 4.470 0.000 0.000 0.276 1034 S C 0.562 175.150 174.600 -0.020 0.000 1.129 1034 S CA -0.855 57.304 58.200 -0.069 0.000 0.931 1034 S CB 1.132 64.368 63.200 0.059 0.000 1.068 1034 S HN 0.253 nan 8.310 nan 0.000 0.480 1035 K N 2.301 122.694 120.400 -0.013 0.000 2.152 1035 K HA -0.043 4.277 4.320 0.000 0.000 0.206 1035 K C 1.066 177.673 176.600 0.013 0.000 1.048 1035 K CA 1.125 57.412 56.287 0.001 0.000 0.933 1035 K CB -0.071 32.431 32.500 0.003 0.000 0.721 1035 K HN 0.477 nan 8.250 nan 0.000 0.447 1036 R N 0.136 120.637 120.500 0.001 0.000 2.391 1036 R HA 0.052 4.392 4.340 0.000 0.000 0.249 1036 R C -0.062 176.221 176.300 -0.028 0.000 0.957 1036 R CA -0.290 55.792 56.100 -0.029 0.000 1.093 1036 R CB -0.202 30.057 30.300 -0.070 0.000 1.156 1036 R HN 0.162 nan 8.270 nan 0.000 0.526 1037 Y N 1.091 121.332 120.300 -0.099 0.000 2.578 1037 Y HA 0.151 4.701 4.550 0.000 0.000 0.339 1037 Y C -0.044 175.792 175.900 -0.107 0.000 1.231 1037 Y CA -0.021 58.012 58.100 -0.112 0.000 1.461 1037 Y CB 0.469 38.880 38.460 -0.081 0.000 1.323 1037 Y HN 0.010 nan 8.280 nan 0.000 0.590 1038 I N 6.078 126.119 120.570 -0.882 0.000 2.571 1038 I HA 0.265 4.435 4.170 0.000 0.000 0.289 1038 I C -0.723 174.943 176.117 -0.751 0.000 1.115 1038 I CA -0.589 60.366 61.300 -0.574 0.000 1.045 1038 I CB 1.372 39.157 38.000 -0.359 0.000 1.238 1038 I HN 0.833 nan 8.210 nan 0.000 0.424 1039 S N 6.556 122.064 115.700 -0.320 0.000 2.573 1039 S HA 0.297 4.767 4.470 0.000 0.000 0.277 1039 S C -1.934 172.675 174.600 0.015 0.000 1.346 1039 S CA -0.595 57.575 58.200 -0.049 0.000 1.034 1039 S CB 0.876 64.160 63.200 0.140 0.000 0.879 1039 S HN 0.545 nan 8.310 nan 0.000 0.528 1040 P HA -0.172 nan 4.420 nan 0.000 0.216 1040 P C 1.695 178.876 177.300 -0.200 0.000 1.157 1040 P CA 1.244 64.336 63.100 -0.013 0.000 0.880 1040 P CB 0.053 31.812 31.700 0.098 0.000 0.791 1041 E N -0.284 119.864 120.200 -0.087 0.000 2.023 1041 E HA -0.201 4.149 4.350 0.000 0.000 0.196 1041 E C 1.756 178.265 176.600 -0.152 0.000 1.003 1041 E CA 1.443 57.769 56.400 -0.123 0.000 0.809 1041 E CB -0.929 28.793 29.700 0.037 0.000 0.755 1041 E HN 0.204 nan 8.360 nan 0.000 0.449 1042 D N 0.249 120.591 120.400 -0.096 0.000 2.133 1042 D HA -0.171 4.469 4.640 0.000 0.000 0.195 1042 D C 1.777 177.964 176.300 -0.188 0.000 0.997 1042 D CA 1.540 55.477 54.000 -0.105 0.000 0.840 1042 D CB -0.350 40.406 40.800 -0.073 0.000 0.947 1042 D HN 0.225 nan 8.370 nan 0.000 0.452 1043 A N 0.942 123.596 122.820 -0.276 0.000 1.902 1043 A HA -0.204 4.116 4.320 0.000 0.000 0.217 1043 A C 2.200 179.465 177.584 -0.531 0.000 1.181 1043 A CA 1.625 53.334 52.037 -0.546 0.000 0.623 1043 A CB -0.556 18.130 19.000 -0.525 0.000 0.818 1043 A HN 0.127 nan 8.150 nan 0.000 0.443 1044 R N -0.451 119.801 120.500 -0.414 0.000 2.105 1044 R HA -0.153 4.187 4.340 0.000 0.000 0.239 1044 R C 2.416 178.583 176.300 -0.221 0.000 1.135 1044 R CA 1.482 57.364 56.100 -0.364 0.000 0.967 1044 R CB -0.264 29.730 30.300 -0.510 0.000 0.861 1044 R HN 0.523 nan 8.270 nan 0.000 0.442 1045 R N 0.145 120.538 120.500 -0.178 0.000 2.094 1045 R HA -0.168 4.172 4.340 0.000 0.000 0.239 1045 R C 2.353 178.620 176.300 -0.055 0.000 1.137 1045 R CA 2.035 58.080 56.100 -0.092 0.000 0.943 1045 R CB -0.485 29.774 30.300 -0.067 0.000 0.850 1045 R HN 0.324 nan 8.270 nan 0.000 0.433 1046 I N -0.169 120.365 120.570 -0.059 0.000 2.193 1046 I HA -0.247 3.923 4.170 0.000 0.000 0.240 1046 I C 2.701 178.870 176.117 0.087 0.000 1.084 1046 I CA 0.988 62.312 61.300 0.039 0.000 1.365 1046 I CB -0.569 37.513 38.000 0.136 0.000 1.064 1046 I HN 0.143 nan 8.210 nan 0.000 0.410 1047 S N 1.084 116.804 115.700 0.033 0.000 2.380 1047 S HA -0.220 4.250 4.470 0.000 0.000 0.229 1047 S C 2.099 176.750 174.600 0.085 0.000 1.050 1047 S CA 2.222 60.499 58.200 0.128 0.000 1.100 1047 S CB -0.492 62.663 63.200 -0.075 0.000 0.984 1047 S HN 0.250 nan 8.310 nan 0.000 0.434 1048 V N 1.158 121.080 119.914 0.014 0.000 2.688 1048 V HA -0.092 4.028 4.120 0.000 0.000 0.256 1048 V C 2.326 178.437 176.094 0.030 0.000 1.084 1048 V CA 2.061 64.372 62.300 0.018 0.000 1.103 1048 V CB -0.885 30.935 31.823 -0.006 0.000 0.688 1048 V HN 0.412 nan 8.190 nan 0.000 0.480 1049 E N -0.444 119.778 120.200 0.037 0.000 2.478 1049 E HA 0.181 4.531 4.350 0.000 0.000 0.194 1049 E C 0.366 176.988 176.600 0.036 0.000 1.045 1049 E CA 0.082 56.502 56.400 0.034 0.000 0.868 1049 E CB 0.040 29.760 29.700 0.032 0.000 0.885 1049 E HN 0.573 nan 8.360 nan 0.000 0.505 1050 L N 2.370 123.625 121.223 0.053 0.000 2.275 1050 L HA 0.410 4.750 4.340 0.000 0.000 0.288 1050 L C -1.980 174.903 176.870 0.022 0.000 1.046 1050 L CA -1.923 52.940 54.840 0.038 0.000 0.805 1050 L CB 1.011 43.106 42.059 0.059 0.000 1.193 1050 L HN -0.058 nan 8.230 nan 0.000 0.426 1055 E N 1.403 121.544 120.200 -0.098 0.000 2.558 1055 E HA 0.132 4.483 4.350 0.000 0.000 0.255 1055 E C -0.424 176.231 176.600 0.093 0.000 0.968 1055 E CA 0.396 56.807 56.400 0.019 0.000 0.939 1055 E CB 0.470 30.169 29.700 -0.001 0.000 0.921 1055 E HN 0.543 nan 8.360 nan 0.000 0.477 1056 R N 1.633 122.230 120.500 0.162 0.000 2.310 1056 R HA 0.387 4.727 4.340 0.000 0.000 0.324 1056 R C -0.527 175.926 176.300 0.255 0.000 0.955 1056 R CA -0.551 55.663 56.100 0.190 0.000 0.830 1056 R CB 1.368 31.866 30.300 0.330 0.000 1.154 1056 R HN 0.138 nan 8.270 nan 0.000 0.458 1057 V N 1.654 121.669 119.914 0.169 0.000 2.630 1057 V HA 0.710 4.830 4.120 0.000 0.000 0.305 1057 V C 0.543 176.804 176.094 0.279 0.000 1.046 1057 V CA -0.816 61.614 62.300 0.217 0.000 0.934 1057 V CB 2.048 33.922 31.823 0.085 0.000 1.003 1057 V HN 0.918 nan 8.190 nan 0.000 0.451 1058 G N 2.003 111.038 108.800 0.392 0.000 2.461 1058 G HA2 0.611 4.571 3.960 0.000 0.000 0.323 1058 G HA3 0.611 4.571 3.960 0.000 0.000 0.323 1058 G C -1.238 173.795 174.900 0.222 0.000 1.229 1058 G CA -0.469 44.909 45.100 0.464 0.000 0.941 1058 G HN 0.546 nan 8.290 nan 0.000 0.477 1059 V N 2.143 122.010 119.914 -0.078 0.000 2.370 1059 V HA 0.574 4.694 4.120 0.000 0.000 0.283 1059 V C -0.809 175.120 176.094 -0.275 0.000 1.023 1059 V CA -0.488 61.778 62.300 -0.057 0.000 0.857 1059 V CB 0.331 32.131 31.823 -0.039 0.000 0.985 1059 V HN 0.562 nan 8.190 nan 0.000 0.443 1060 F N 3.109 123.186 119.950 0.213 0.000 2.563 1060 F HA 0.767 5.294 4.527 0.000 0.000 0.316 1060 F C -0.179 175.664 175.800 0.072 0.000 1.076 1060 F CA -1.114 56.990 58.000 0.173 0.000 0.921 1060 F CB 2.240 41.328 39.000 0.148 0.000 1.209 1060 F HN 0.158 nan 8.300 nan 0.000 0.462 1061 V N 1.401 121.407 119.914 0.153 0.000 2.531 1061 V HA 0.282 4.402 4.120 0.000 0.000 0.301 1061 V C -0.323 175.784 176.094 0.021 0.000 1.034 1061 V CA -1.568 60.698 62.300 -0.055 0.000 0.865 1061 V CB 1.443 32.925 31.823 -0.570 0.000 0.995 1061 V HN 0.873 nan 8.190 nan 0.000 0.424 1062 N N 2.051 120.765 118.700 0.024 0.000 2.698 1062 N HA -0.225 4.515 4.740 0.000 0.000 0.258 1062 N C -0.185 175.371 175.510 0.077 0.000 0.978 1062 N CA 0.733 53.808 53.050 0.042 0.000 0.777 1062 N CB -0.294 38.211 38.487 0.030 0.000 0.907 1062 N HN 0.798 nan 8.380 nan 0.000 0.543 1063 E N 1.119 121.374 120.200 0.091 0.000 2.222 1063 E HA 0.317 4.668 4.350 0.000 0.000 0.267 1063 E C -0.386 176.231 176.600 0.029 0.000 0.963 1063 E CA -0.880 55.576 56.400 0.094 0.000 0.837 1063 E CB 0.945 30.741 29.700 0.160 0.000 1.183 1063 E HN 0.321 nan 8.360 nan 0.000 0.403 1064 E N 3.521 123.729 120.200 0.015 0.000 2.277 1064 E HA 0.304 4.654 4.350 0.000 0.000 0.274 1064 E C -1.769 174.799 176.600 -0.053 0.000 1.022 1064 E CA -1.691 54.702 56.400 -0.012 0.000 0.853 1064 E CB 1.246 30.946 29.700 0.001 0.000 1.086 1064 E HN 0.258 nan 8.360 nan 0.000 0.397 1065 P HA -0.308 nan 4.420 nan 0.000 0.219 1065 P C 0.819 178.063 177.300 -0.094 0.000 1.158 1065 P CA 1.497 64.546 63.100 -0.084 0.000 0.895 1065 P CB 0.150 31.819 31.700 -0.052 0.000 0.792 1066 E N 0.277 120.440 120.200 -0.061 0.000 2.048 1066 E HA -0.230 4.120 4.350 0.000 0.000 0.202 1066 E C 2.070 178.629 176.600 -0.069 0.000 1.021 1066 E CA 1.639 58.008 56.400 -0.053 0.000 0.825 1066 E CB -0.750 28.933 29.700 -0.029 0.000 0.756 1066 E HN 0.229 nan 8.360 nan 0.000 0.454 1067 K N 0.979 121.341 120.400 -0.062 0.000 2.057 1067 K HA -0.066 4.254 4.320 0.000 0.000 0.207 1067 K C 2.193 178.703 176.600 -0.151 0.000 1.049 1067 K CA 0.934 57.189 56.287 -0.054 0.000 0.931 1067 K CB -0.482 32.024 32.500 0.011 0.000 0.714 1067 K HN 0.091 nan 8.250 nan 0.000 0.440 1068 I N 0.468 120.858 120.570 -0.301 0.000 2.127 1068 I HA -0.330 3.840 4.170 0.000 0.000 0.241 1068 I C 2.132 177.998 176.117 -0.419 0.000 1.075 1068 I CA 1.449 62.341 61.300 -0.681 0.000 1.334 1068 I CB -0.376 37.194 38.000 -0.716 0.000 1.040 1068 I HN 0.121 nan 8.210 nan 0.000 0.405 1069 L N 0.194 121.276 121.223 -0.234 0.000 2.141 1069 L HA -0.228 4.112 4.340 0.000 0.000 0.209 1069 L C 2.200 179.022 176.870 -0.080 0.000 1.094 1069 L CA 1.439 56.202 54.840 -0.130 0.000 0.763 1069 L CB -0.677 41.330 42.059 -0.086 0.000 0.908 1069 L HN 0.307 nan 8.230 nan 0.000 0.437 1070 D N -0.026 120.328 120.400 -0.076 0.000 2.078 1070 D HA -0.176 4.464 4.640 0.000 0.000 0.193 1070 D C 2.162 178.459 176.300 -0.004 0.000 0.990 1070 D CA 1.377 55.355 54.000 -0.036 0.000 0.827 1070 D CB 0.091 40.871 40.800 -0.033 0.000 0.975 1070 D HN -0.034 nan 8.370 nan 0.000 0.451 1071 V N 0.848 120.744 119.914 -0.029 0.000 2.287 1071 V HA -0.271 3.849 4.120 0.000 0.000 0.248 1071 V C 2.582 178.653 176.094 -0.038 0.000 1.053 1071 V CA 1.994 64.271 62.300 -0.039 0.000 1.027 1071 V CB -1.073 30.675 31.823 -0.124 0.000 0.646 1071 V HN 0.398 nan 8.190 nan 0.000 0.447 1072 A N -1.042 121.762 122.820 -0.026 0.000 1.940 1072 A HA -0.274 4.046 4.320 0.000 0.000 0.219 1072 A C 2.535 180.147 177.584 0.047 0.000 1.176 1072 A CA 2.456 54.514 52.037 0.035 0.000 0.631 1072 A CB -0.791 18.227 19.000 0.029 0.000 0.814 1072 A HN 0.478 nan 8.150 nan 0.000 0.446 1073 S N -2.139 113.586 115.700 0.043 0.000 2.345 1073 S HA -0.145 4.325 4.470 0.000 0.000 0.220 1073 S C 1.935 176.609 174.600 0.125 0.000 1.031 1073 S CA 1.407 59.645 58.200 0.063 0.000 0.996 1073 S CB -0.508 62.714 63.200 0.038 0.000 0.882 1073 S HN 0.644 nan 8.310 nan 0.000 0.445 1074 Y N 2.409 122.688 120.300 -0.036 0.000 2.128 1074 Y HA -0.073 4.477 4.550 0.000 0.000 0.284 1074 Y C 2.170 178.048 175.900 -0.037 0.000 1.154 1074 Y CA 1.229 59.307 58.100 -0.036 0.000 1.149 1074 Y CB -0.892 37.538 38.460 -0.049 0.000 0.976 1074 Y HN 0.122 nan 8.280 nan 0.000 0.505 1075 V N 0.418 120.293 119.914 -0.065 0.000 3.041 1075 V HA -0.172 3.948 4.120 0.000 0.000 0.260 1075 V C 0.909 176.972 176.094 -0.053 0.000 1.105 1075 V CA 1.420 63.612 62.300 -0.181 0.000 1.125 1075 V CB -0.804 30.909 31.823 -0.182 0.000 0.730 1075 V HN 0.478 nan 8.190 nan 0.000 0.479 1076 Q N -0.499 119.315 119.800 0.024 0.000 2.481 1076 Q HA -0.177 4.163 4.340 0.000 0.000 0.283 1076 Q C -0.253 175.809 176.000 0.103 0.000 1.292 1076 Q CA 0.069 55.907 55.803 0.058 0.000 0.819 1076 Q CB -1.362 27.401 28.738 0.043 0.000 1.202 1076 Q HN 0.545 nan 8.270 nan 0.000 0.446 1077 L N -0.046 121.257 121.223 0.133 0.000 2.464 1077 L HA 0.118 4.458 4.340 0.000 0.000 0.264 1077 L C 1.392 178.371 176.870 0.182 0.000 1.199 1077 L CA -0.175 54.791 54.840 0.210 0.000 0.818 1077 L CB 0.282 42.495 42.059 0.258 0.000 1.102 1077 L HN 0.215 nan 8.230 nan 0.000 0.473 1078 N N 0.480 119.308 118.700 0.213 0.000 2.294 1078 N HA 0.249 4.989 4.740 0.000 0.000 0.186 1078 N C -0.171 175.473 175.510 0.224 0.000 1.107 1078 N CA 0.264 53.427 53.050 0.189 0.000 0.884 1078 N CB 0.944 39.541 38.487 0.183 0.000 1.030 1078 N HN 0.636 nan 8.380 nan 0.000 0.482 1079 A N -0.462 122.529 122.820 0.284 0.000 2.602 1079 A HA 0.747 5.067 4.320 0.000 0.000 0.290 1079 A C -1.434 176.356 177.584 0.343 0.000 1.114 1079 A CA -0.454 51.780 52.037 0.328 0.000 0.683 1079 A CB 1.285 20.602 19.000 0.529 0.000 1.281 1079 A HN -0.155 nan 8.150 nan 0.000 0.416 1080 V N 0.251 120.369 119.914 0.339 0.000 2.925 1080 V HA 0.568 4.688 4.120 0.000 0.000 0.311 1080 V C -0.663 175.635 176.094 0.340 0.000 1.104 1080 V CA -0.390 62.126 62.300 0.360 0.000 0.954 1080 V CB 2.004 33.963 31.823 0.227 0.000 1.022 1080 V HN 0.889 nan 8.190 nan 0.000 0.427 1081 Q N 3.519 123.520 119.800 0.335 0.000 2.401 1081 Q HA 0.523 4.863 4.340 0.000 0.000 0.260 1081 Q C -1.443 174.662 176.000 0.175 0.000 1.034 1081 Q CA -0.458 55.469 55.803 0.206 0.000 0.737 1081 Q CB 1.337 30.147 28.738 0.119 0.000 1.227 1081 Q HN 0.659 nan 8.270 nan 0.000 0.488 1082 L N 3.886 125.145 121.223 0.061 0.000 2.325 1082 L HA 0.189 4.529 4.340 0.000 0.000 0.284 1082 L C 0.277 177.101 176.870 -0.077 0.000 1.089 1082 L CA -0.021 54.832 54.840 0.021 0.000 0.836 1082 L CB 0.305 42.321 42.059 -0.072 0.000 1.184 1082 L HN 0.698 nan 8.230 nan 0.000 0.444 1083 H N 2.050 121.103 119.070 -0.028 0.000 2.550 1083 H HA 0.278 4.834 4.556 0.000 0.000 0.304 1083 H C 0.717 175.977 175.328 -0.114 0.000 1.086 1083 H CA -0.100 55.893 56.048 -0.092 0.000 1.089 1083 H CB 0.626 30.322 29.762 -0.110 0.000 1.528 1083 H HN 0.774 nan 8.280 nan 0.000 0.539 1084 G N -0.437 108.362 108.800 -0.003 0.000 3.212 1084 G HA2 0.251 4.211 3.960 0.000 0.000 0.188 1084 G HA3 0.251 4.211 3.960 0.000 0.000 0.188 1084 G C -0.593 174.286 174.900 -0.036 0.000 1.254 1084 G CA -0.677 44.415 45.100 -0.014 0.000 0.957 1084 G HN 0.251 nan 8.290 nan 0.000 0.596 1085 E N 0.494 120.696 120.200 0.004 0.000 3.388 1085 E HA 0.323 4.673 4.350 0.000 0.000 0.214 1085 E C -1.003 175.651 176.600 0.090 0.000 1.040 1085 E CA -0.244 56.183 56.400 0.046 0.000 1.327 1085 E CB 1.026 30.755 29.700 0.048 0.000 1.243 1085 E HN 0.365 nan 8.360 nan 0.000 0.444 1086 E N 2.836 123.083 120.200 0.078 0.000 2.344 1086 E HA 0.127 4.477 4.350 0.000 0.000 0.270 1086 E C -2.051 174.648 176.600 0.164 0.000 1.021 1086 E CA -1.990 54.462 56.400 0.086 0.000 0.887 1086 E CB 0.147 29.868 29.700 0.034 0.000 0.997 1086 E HN 0.115 nan 8.360 nan 0.000 0.429 1087 P HA -0.066 nan 4.420 nan 0.000 0.266 1087 P C 0.430 177.770 177.300 0.065 0.000 1.193 1087 P CA -0.005 63.132 63.100 0.063 0.000 0.770 1087 P CB 0.682 32.401 31.700 0.030 0.000 0.836 1088 I N 1.618 122.176 120.570 -0.019 0.000 2.300 1088 I HA -0.300 3.870 4.170 0.000 0.000 0.252 1088 I C 2.178 178.377 176.117 0.136 0.000 1.119 1088 I CA 1.874 63.205 61.300 0.051 0.000 1.384 1088 I CB -1.010 36.966 38.000 -0.040 0.000 1.062 1088 I HN 0.380 nan 8.210 nan 0.000 0.426 1089 E N 0.096 120.337 120.200 0.069 0.000 2.106 1089 E HA -0.193 4.157 4.350 0.000 0.000 0.192 1089 E C 2.074 178.712 176.600 0.064 0.000 0.984 1089 E CA 0.917 57.356 56.400 0.066 0.000 0.806 1089 E CB -0.327 29.392 29.700 0.033 0.000 0.750 1089 E HN 0.355 nan 8.360 nan 0.000 0.458 1090 L N 0.124 121.374 121.223 0.045 0.000 2.072 1090 L HA -0.131 4.209 4.340 0.000 0.000 0.205 1090 L C 1.890 178.759 176.870 -0.002 0.000 1.079 1090 L CA 1.498 56.350 54.840 0.019 0.000 0.752 1090 L CB -0.370 41.696 42.059 0.011 0.000 0.906 1090 L HN 0.227 nan 8.230 nan 0.000 0.436 1091 C N -0.726 118.556 119.300 -0.030 0.000 2.429 1091 C HA -0.153 4.307 4.460 0.000 0.000 0.277 1091 C C 2.842 177.808 174.990 -0.040 0.000 1.262 1091 C CA 0.997 59.884 59.018 -0.218 0.000 1.733 1091 C CB -1.137 26.238 27.740 -0.609 0.000 2.010 1091 C HN 0.534 nan 8.230 nan 0.000 0.483 1092 R N 1.216 121.882 120.500 0.278 0.000 2.105 1092 R HA -0.170 4.170 4.340 0.000 0.000 0.239 1092 R C 2.297 178.697 176.300 0.166 0.000 1.135 1092 R CA 1.539 57.868 56.100 0.382 0.000 0.967 1092 R CB -0.276 30.192 30.300 0.279 0.000 0.861 1092 R HN 0.567 nan 8.270 nan 0.000 0.442 1093 K N 0.290 120.744 120.400 0.090 0.000 2.025 1093 K HA -0.120 4.200 4.320 0.000 0.000 0.207 1093 K C 1.936 178.551 176.600 0.026 0.000 1.049 1093 K CA 1.282 57.595 56.287 0.044 0.000 0.933 1093 K CB 0.033 32.546 32.500 0.021 0.000 0.714 1093 K HN 0.107 nan 8.250 nan 0.000 0.438 1094 I N 1.538 122.111 120.570 0.005 0.000 2.252 1094 I HA -0.181 3.989 4.170 0.000 0.000 0.245 1094 I C 2.569 178.695 176.117 0.014 0.000 1.102 1094 I CA 1.342 62.630 61.300 -0.020 0.000 1.385 1094 I CB -1.594 36.367 38.000 -0.066 0.000 1.064 1094 I HN 0.207 nan 8.210 nan 0.000 0.414 1095 A N 0.732 123.589 122.820 0.062 0.000 2.032 1095 A HA -0.233 4.088 4.320 0.000 0.000 0.221 1095 A C 2.181 179.811 177.584 0.077 0.000 1.165 1095 A CA 1.682 53.790 52.037 0.117 0.000 0.645 1095 A CB -0.718 18.474 19.000 0.321 0.000 0.807 1095 A HN 0.531 nan 8.150 nan 0.000 0.453 1096 E N -1.101 119.136 120.200 0.061 0.000 2.204 1096 E HA -0.141 4.209 4.350 0.000 0.000 0.195 1096 E C 1.861 178.475 176.600 0.024 0.000 0.990 1096 E CA 0.765 57.187 56.400 0.037 0.000 0.821 1096 E CB -0.020 29.697 29.700 0.029 0.000 0.750 1096 E HN 0.370 nan 8.360 nan 0.000 0.477 1097 R N -0.432 120.080 120.500 0.020 0.000 2.307 1097 R HA 0.360 4.700 4.340 0.000 0.000 0.200 1097 R C 0.551 176.863 176.300 0.020 0.000 0.893 1097 R CA 0.067 56.175 56.100 0.014 0.000 1.042 1097 R CB 0.991 31.293 30.300 0.004 0.000 1.059 1097 R HN 0.147 nan 8.270 nan 0.000 0.530 1098 I N -0.121 120.464 120.570 0.025 0.000 2.908 1098 I HA 0.208 4.378 4.170 0.000 0.000 0.300 1098 I C -1.290 174.849 176.117 0.037 0.000 1.385 1098 I CA -0.894 60.429 61.300 0.037 0.000 1.004 1098 I CB 2.259 40.286 38.000 0.044 0.000 1.309 1098 I HN -0.143 nan 8.210 nan 0.000 0.449 1099 L N 6.866 128.113 121.223 0.039 0.000 2.462 1099 L HA 0.345 4.685 4.340 0.000 0.000 0.272 1099 L C -0.728 176.150 176.870 0.013 0.000 1.166 1099 L CA -0.136 54.696 54.840 -0.014 0.000 0.880 1099 L CB 0.772 42.815 42.059 -0.027 0.000 1.142 1099 L HN 0.465 nan 8.230 nan 0.000 0.473 1100 V N 2.308 122.196 119.914 -0.044 0.000 2.680 1100 V HA 0.579 4.699 4.120 0.000 0.000 0.309 1100 V C -0.940 175.117 176.094 -0.062 0.000 1.052 1100 V CA -0.870 61.434 62.300 0.006 0.000 0.908 1100 V CB 2.035 33.828 31.823 -0.050 0.000 1.001 1100 V HN 0.695 nan 8.190 nan 0.000 0.431 1101 W N 2.559 123.851 121.300 -0.013 0.000 2.587 1101 W HA 0.607 5.267 4.660 0.000 0.000 0.324 1101 W C -0.433 176.005 176.519 -0.135 0.000 1.040 1101 W CA -0.757 56.566 57.345 -0.036 0.000 1.222 1101 W CB 2.588 32.014 29.460 -0.056 0.000 1.381 1101 W HN 0.669 nan 8.180 nan 0.000 0.483 1102 K N 2.734 123.161 120.400 0.044 0.000 2.234 1102 K HA 0.569 4.889 4.320 0.000 0.000 0.277 1102 K C -0.547 175.910 176.600 -0.238 0.000 1.038 1102 K CA -0.156 56.017 56.287 -0.191 0.000 0.888 1102 K CB 1.026 33.331 32.500 -0.324 0.000 1.091 1102 K HN 0.363 nan 8.250 nan 0.000 0.467 1103 A N 3.744 126.343 122.820 -0.369 0.000 2.301 1103 A HA 0.597 4.917 4.320 0.000 0.000 0.298 1103 A C -0.936 176.409 177.584 -0.397 0.000 1.185 1103 A CA -0.641 51.113 52.037 -0.472 0.000 0.830 1103 A CB 0.704 19.098 19.000 -1.010 0.000 1.112 1103 A HN 0.475 nan 8.150 nan 0.000 0.508 1104 V N 2.148 121.876 119.914 -0.311 0.000 2.588 1104 V HA 0.623 4.743 4.120 0.000 0.000 0.304 1104 V C 0.844 176.809 176.094 -0.216 0.000 1.042 1104 V CA -0.374 61.778 62.300 -0.248 0.000 0.877 1104 V CB 1.688 33.373 31.823 -0.230 0.000 0.996 1104 V HN 1.149 nan 8.190 nan 0.000 0.425 1105 G N 2.785 111.491 108.800 -0.157 0.000 2.415 1105 G HA2 0.525 4.485 3.960 0.000 0.000 0.269 1105 G HA3 0.525 4.485 3.960 0.000 0.000 0.269 1105 G C -0.828 173.929 174.900 -0.239 0.000 1.209 1105 G CA -0.220 44.780 45.100 -0.167 0.000 0.835 1105 G HN 0.565 nan 8.290 nan 0.000 0.534 1106 V N 1.410 121.091 119.914 -0.389 0.000 2.588 1106 V HA 0.497 4.617 4.120 0.000 0.000 0.304 1106 V C 0.581 176.525 176.094 -0.250 0.000 1.042 1106 V CA 0.175 62.234 62.300 -0.402 0.000 0.877 1106 V CB 1.774 33.195 31.823 -0.671 0.000 0.996 1106 V HN 1.048 nan 8.190 nan 0.000 0.425 1107 S N 2.948 118.595 115.700 -0.088 0.000 3.171 1107 S HA 0.267 4.737 4.470 0.000 0.000 0.258 1107 S C 0.312 174.938 174.600 0.043 0.000 1.083 1107 S CA -0.243 57.960 58.200 0.005 0.000 0.801 1107 S CB 0.295 63.494 63.200 -0.002 0.000 0.831 1107 S HN 0.752 nan 8.310 nan 0.000 0.462 1108 N N 0.204 118.919 118.700 0.024 0.000 2.761 1108 N HA 0.374 5.114 4.740 0.000 0.000 0.283 1108 N C -0.250 175.284 175.510 0.041 0.000 1.377 1108 N CA -0.758 52.318 53.050 0.043 0.000 0.791 1108 N CB 0.970 39.477 38.487 0.034 0.000 1.540 1108 N HN -0.199 nan 8.380 nan 0.000 0.539 1109 E N 0.980 121.217 120.200 0.063 0.000 2.086 1109 E HA -0.252 4.098 4.350 0.000 0.000 0.200 1109 E C 1.923 178.539 176.600 0.028 0.000 1.012 1109 E CA 1.800 58.245 56.400 0.076 0.000 0.812 1109 E CB -0.304 29.459 29.700 0.104 0.000 0.743 1109 E HN 0.644 nan 8.360 nan 0.000 0.453 1110 R N 0.813 121.327 120.500 0.024 0.000 2.105 1110 R HA -0.143 4.197 4.340 0.000 0.000 0.239 1110 R C 1.548 177.835 176.300 -0.023 0.000 1.135 1110 R CA 1.756 57.861 56.100 0.009 0.000 0.967 1110 R CB -0.423 29.887 30.300 0.018 0.000 0.861 1110 R HN 0.022 nan 8.270 nan 0.000 0.442 1111 D N 0.496 120.875 120.400 -0.035 0.000 2.219 1111 D HA -0.084 4.556 4.640 0.000 0.000 0.205 1111 D C 1.913 178.156 176.300 -0.095 0.000 0.970 1111 D CA 0.963 54.928 54.000 -0.058 0.000 0.851 1111 D CB -0.038 40.716 40.800 -0.076 0.000 0.943 1111 D HN 0.220 nan 8.370 nan 0.000 0.488 1112 M N 0.646 120.155 119.600 -0.151 0.000 2.175 1112 M HA -0.089 4.391 4.480 0.000 0.000 0.264 1112 M C 1.860 177.949 176.300 -0.352 0.000 1.063 1112 M CA 1.183 56.303 55.300 -0.300 0.000 1.119 1112 M CB -0.707 31.569 32.600 -0.541 0.000 1.377 1112 M HN 0.098 nan 8.290 nan 0.000 0.415 1113 E N -0.631 119.411 120.200 -0.264 0.000 2.072 1113 E HA -0.174 4.176 4.350 0.000 0.000 0.190 1113 E C 2.139 178.746 176.600 0.012 0.000 0.982 1113 E CA 0.745 57.081 56.400 -0.108 0.000 0.803 1113 E CB -0.276 29.416 29.700 -0.015 0.000 0.755 1113 E HN 0.431 nan 8.360 nan 0.000 0.453 1114 R N 1.212 121.727 120.500 0.025 0.000 2.083 1114 R HA -0.180 4.160 4.340 0.000 0.000 0.237 1114 R C 2.308 178.723 176.300 0.191 0.000 1.137 1114 R CA 1.488 57.644 56.100 0.093 0.000 0.951 1114 R CB -0.319 30.025 30.300 0.074 0.000 0.851 1114 R HN 0.175 nan 8.270 nan 0.000 0.434 1115 A N 1.296 124.204 122.820 0.146 0.000 1.986 1115 A HA -0.158 4.162 4.320 0.000 0.000 0.220 1115 A C 2.242 180.074 177.584 0.413 0.000 1.171 1115 A CA 1.334 53.502 52.037 0.218 0.000 0.640 1115 A CB -0.564 18.474 19.000 0.063 0.000 0.811 1115 A HN 0.399 nan 8.150 nan 0.000 0.451 1116 L N -0.196 121.218 121.223 0.319 0.000 2.191 1116 L HA -0.189 4.151 4.340 0.000 0.000 0.212 1116 L C 1.762 178.740 176.870 0.180 0.000 1.103 1116 L CA 0.953 55.935 54.840 0.237 0.000 0.769 1116 L CB -0.617 41.505 42.059 0.106 0.000 0.908 1116 L HN 0.416 nan 8.230 nan 0.000 0.438 1117 N N -0.572 118.219 118.700 0.152 0.000 2.519 1117 N HA -0.167 4.573 4.740 0.000 0.000 0.186 1117 N C 0.735 176.202 175.510 -0.071 0.000 1.062 1117 N CA 1.192 54.241 53.050 -0.002 0.000 0.910 1117 N CB -0.021 38.409 38.487 -0.094 0.000 0.958 1117 N HN 0.453 nan 8.380 nan 0.000 0.445 1118 Y N -0.045 120.356 120.300 0.168 0.000 2.660 1118 Y HA 0.225 4.775 4.550 0.000 0.000 0.254 1118 Y C 1.478 177.532 175.900 0.256 0.000 1.176 1118 Y CA -0.579 57.673 58.100 0.253 0.000 1.195 1118 Y CB 0.264 38.867 38.460 0.238 0.000 1.190 1118 Y HN 0.006 nan 8.280 nan 0.000 0.535 1119 R N 0.945 121.637 120.500 0.320 0.000 2.261 1119 R HA -0.236 4.104 4.340 0.000 0.000 0.236 1119 R C 1.287 177.658 176.300 0.119 0.000 1.141 1119 R CA 1.975 58.228 56.100 0.254 0.000 1.001 1119 R CB -0.675 29.672 30.300 0.079 0.000 0.866 1119 R HN 0.575 nan 8.270 nan 0.000 0.468 1120 E N 0.419 120.630 120.200 0.019 0.000 2.285 1120 E HA -0.040 4.310 4.350 0.000 0.000 0.194 1120 E C -0.312 176.124 176.600 -0.274 0.000 0.997 1120 E CA 0.153 56.436 56.400 -0.195 0.000 0.845 1120 E CB 0.001 29.477 29.700 -0.373 0.000 0.782 1120 E HN 0.274 nan 8.360 nan 0.000 0.491 1121 F N 1.371 121.361 119.950 0.066 0.000 2.432 1121 F HA 0.410 4.937 4.527 0.000 0.000 0.329 1121 F C -2.142 173.660 175.800 0.004 0.000 1.076 1121 F CA -3.209 54.802 58.000 0.018 0.000 1.018 1121 F CB 0.970 40.006 39.000 0.059 0.000 1.201 1121 F HN -0.258 nan 8.300 nan 0.000 0.489 1122 P HA 0.057 nan 4.420 nan 0.000 0.267 1122 P C -0.572 176.859 177.300 0.219 0.000 1.209 1122 P CA 0.306 63.412 63.100 0.010 0.000 0.763 1122 P CB 0.302 31.643 31.700 -0.600 0.000 0.816 1123 I N 4.379 125.101 120.570 0.254 0.000 2.428 1123 I HA 0.350 4.520 4.170 0.000 0.000 0.296 1123 I C 0.242 176.425 176.117 0.111 0.000 0.985 1123 I CA -0.525 60.847 61.300 0.120 0.000 1.260 1123 I CB 1.373 39.288 38.000 -0.142 0.000 1.389 1123 I HN 0.274 nan 8.210 nan 0.000 0.484 1124 L N 7.222 128.434 121.223 -0.019 0.000 2.372 1124 L HA 0.486 4.826 4.340 0.000 0.000 0.273 1124 L C -1.255 175.508 176.870 -0.177 0.000 0.989 1124 L CA -0.413 54.364 54.840 -0.103 0.000 0.841 1124 L CB 1.081 43.037 42.059 -0.173 0.000 1.225 1124 L HN 0.401 nan 8.230 nan 0.000 0.414 1125 L N 4.539 125.674 121.223 -0.148 0.000 2.290 1125 L HA 0.452 4.792 4.340 0.000 0.000 0.284 1125 L C -0.399 176.407 176.870 -0.108 0.000 1.078 1125 L CA -0.147 54.584 54.840 -0.180 0.000 0.815 1125 L CB 1.214 43.195 42.059 -0.130 0.000 1.162 1125 L HN 0.635 nan 8.230 nan 0.000 0.435 1126 D N 0.834 121.101 120.400 -0.221 0.000 2.525 1126 D HA 0.432 5.072 4.640 0.000 0.000 0.249 1126 D C -0.176 175.952 176.300 -0.287 0.000 1.072 1126 D CA -0.271 53.672 54.000 -0.094 0.000 1.067 1126 D CB 1.768 42.582 40.800 0.024 0.000 1.282 1126 D HN 0.343 nan 8.370 nan 0.000 0.587 1138 T N -0.092 114.502 114.554 0.067 0.000 2.893 1138 T HA 0.782 5.132 4.350 0.000 0.000 0.279 1138 T C -0.043 174.697 174.700 0.066 0.000 0.991 1138 T CA -0.625 61.520 62.100 0.075 0.000 0.950 1138 T CB 0.577 69.365 68.868 -0.133 0.000 1.223 1138 T HN 0.377 nan 8.240 nan 0.000 0.585 1139 F N -1.445 118.444 119.950 -0.103 0.000 2.640 1139 F HA 0.675 5.202 4.527 0.000 0.000 0.324 1139 F C -0.614 175.006 175.800 -0.301 0.000 1.077 1139 F CA -1.612 56.320 58.000 -0.114 0.000 0.965 1139 F CB 0.577 39.586 39.000 0.016 0.000 1.351 1139 F HN 0.452 nan 8.300 nan 0.000 0.487 1140 D N 2.135 122.466 120.400 -0.116 0.000 2.367 1140 D HA 0.028 4.668 4.640 0.000 0.000 0.255 1140 D C 0.622 176.831 176.300 -0.150 0.000 1.300 1140 D CA -0.115 53.743 54.000 -0.238 0.000 0.959 1140 D CB 0.071 40.850 40.800 -0.036 0.000 1.064 1140 D HN 0.510 nan 8.370 nan 0.000 0.509 1141 W N 2.337 123.428 121.300 -0.348 0.000 2.364 1141 W HA -0.191 4.469 4.660 -0.000 0.000 0.281 1141 W C 2.250 178.761 176.519 -0.013 0.000 1.219 1141 W CA 1.042 58.220 57.345 -0.279 0.000 1.220 1141 W CB -1.629 27.666 29.460 -0.275 0.000 1.127 1141 W HN 0.511 nan 8.180 nan 0.000 0.556 1142 S N 1.394 117.204 115.700 0.184 0.000 2.419 1142 S HA -0.178 4.292 4.470 0.000 0.000 0.233 1142 S C 1.653 176.368 174.600 0.191 0.000 1.016 1142 S CA 1.388 59.686 58.200 0.164 0.000 0.974 1142 S CB -0.950 62.310 63.200 0.099 0.000 0.786 1142 S HN 0.163 nan 8.310 nan 0.000 0.492 1143 L N -0.511 120.847 121.223 0.224 0.000 2.622 1143 L HA 0.434 4.774 4.340 0.000 0.000 0.233 1143 L C 1.625 178.700 176.870 0.342 0.000 1.156 1143 L CA 0.630 55.623 54.840 0.256 0.000 0.866 1143 L CB -1.097 41.099 42.059 0.229 0.000 0.980 1143 L HN 0.249 nan 8.230 nan 0.000 0.448 1144 I N -0.808 119.970 120.570 0.346 0.000 2.494 1144 I HA -0.119 4.051 4.170 0.000 0.000 0.250 1144 I C 2.241 178.569 176.117 0.353 0.000 1.112 1144 I CA 0.432 61.966 61.300 0.390 0.000 1.438 1144 I CB -0.129 38.084 38.000 0.354 0.000 1.111 1144 I HN 0.212 nan 8.210 nan 0.000 0.431 1145 L N 1.526 122.895 121.223 0.244 0.000 2.058 1145 L HA -0.253 4.088 4.340 0.000 0.000 0.226 1145 L C -0.070 176.869 176.870 0.114 0.000 1.089 1145 L CA 1.995 56.932 54.840 0.162 0.000 0.799 1145 L CB -2.725 39.404 42.059 0.117 0.000 0.900 1145 L HN 0.275 nan 8.230 nan 0.000 0.442 1146 P HA -0.199 nan 4.420 nan 0.000 0.217 1146 P C 1.082 178.231 177.300 -0.252 0.000 1.150 1146 P CA 1.781 64.797 63.100 -0.140 0.000 0.832 1146 P CB -0.095 31.442 31.700 -0.272 0.000 0.787 1147 Y N -1.435 118.915 120.300 0.084 0.000 2.457 1147 Y HA 0.218 4.768 4.550 0.000 0.000 0.263 1147 Y C 2.621 178.530 175.900 0.014 0.000 1.164 1147 Y CA -0.487 57.623 58.100 0.016 0.000 1.274 1147 Y CB -0.445 38.079 38.460 0.106 0.000 1.097 1147 Y HN -0.235 nan 8.280 nan 0.000 0.523 1148 R N 1.323 121.972 120.500 0.247 0.000 2.122 1148 R HA -0.211 4.129 4.340 0.000 0.000 0.236 1148 R C 1.015 177.403 176.300 0.147 0.000 1.129 1148 R CA 2.247 58.501 56.100 0.257 0.000 0.925 1148 R CB -0.638 29.770 30.300 0.180 0.000 0.850 1148 R HN 0.356 nan 8.270 nan 0.000 0.431 1149 D N 0.193 120.616 120.400 0.039 0.000 2.265 1149 D HA -0.144 4.496 4.640 0.000 0.000 0.208 1149 D C 1.736 177.984 176.300 -0.088 0.000 0.977 1149 D CA 0.693 54.687 54.000 -0.011 0.000 0.871 1149 D CB -0.136 40.647 40.800 -0.029 0.000 0.925 1149 D HN 0.159 nan 8.370 nan 0.000 0.485 1150 R N -0.050 120.319 120.500 -0.219 0.000 2.307 1150 R HA 0.056 4.396 4.340 0.000 0.000 0.199 1150 R C 0.144 176.158 176.300 -0.477 0.000 1.000 1150 R CA 0.053 55.925 56.100 -0.379 0.000 1.023 1150 R CB -0.398 29.605 30.300 -0.494 0.000 0.908 1150 R HN 0.173 nan 8.270 nan 0.000 0.473 1151 F N -0.120 119.855 119.950 0.042 0.000 2.425 1151 F HA 0.411 4.938 4.527 0.000 0.000 0.331 1151 F C 1.829 177.598 175.800 -0.051 0.000 1.085 1151 F CA -1.173 56.842 58.000 0.026 0.000 1.028 1151 F CB 1.065 40.110 39.000 0.076 0.000 1.177 1151 F HN -0.348 nan 8.300 nan 0.000 0.487 1152 R N 0.909 121.486 120.500 0.128 0.000 2.104 1152 R HA -0.022 4.318 4.340 0.000 0.000 0.219 1152 R C -0.452 175.607 176.300 -0.402 0.000 1.150 1152 R CA 1.405 57.380 56.100 -0.209 0.000 0.900 1152 R CB -0.182 29.991 30.300 -0.211 0.000 0.804 1152 R HN 0.500 nan 8.270 nan 0.000 0.448 1153 Y N 0.649 120.947 120.300 -0.003 0.000 2.658 1153 Y HA 0.228 4.778 4.550 0.000 0.000 0.362 1153 Y C -0.790 175.244 175.900 0.223 0.000 1.017 1153 Y CA -0.990 57.032 58.100 -0.128 0.000 1.134 1153 Y CB 0.666 38.808 38.460 -0.531 0.000 1.144 1153 Y HN 0.109 nan 8.280 nan 0.000 0.655 1154 L N 2.611 124.040 121.223 0.344 0.000 2.513 1154 L HA 0.269 4.609 4.340 0.000 0.000 0.272 1154 L C -0.561 176.476 176.870 0.278 0.000 1.187 1154 L CA 0.319 55.315 54.840 0.259 0.000 0.895 1154 L CB 0.276 42.452 42.059 0.195 0.000 1.147 1154 L HN 0.204 nan 8.230 nan 0.000 0.483 1155 V N 6.799 126.798 119.914 0.142 0.000 2.448 1155 V HA 0.352 4.472 4.120 0.000 0.000 0.295 1155 V C -0.332 175.750 176.094 -0.019 0.000 1.025 1155 V CA -0.738 61.570 62.300 0.014 0.000 0.859 1155 V CB 1.515 33.212 31.823 -0.211 0.000 0.988 1155 V HN 0.668 nan 8.190 nan 0.000 0.431 1156 L N 5.038 126.250 121.223 -0.019 0.000 2.275 1156 L HA 0.743 5.083 4.340 0.000 0.000 0.288 1156 L C 0.039 176.920 176.870 0.017 0.000 1.046 1156 L CA 0.933 55.775 54.840 0.004 0.000 0.805 1156 L CB 1.422 43.424 42.059 -0.095 0.000 1.193 1156 L HN 0.708 nan 8.230 nan 0.000 0.426 1157 S N 3.052 118.817 115.700 0.108 0.000 2.632 1157 S HA 0.934 5.404 4.470 0.000 0.000 0.289 1157 S C -0.594 174.161 174.600 0.259 0.000 1.115 1157 S CA -0.011 58.256 58.200 0.112 0.000 0.889 1157 S CB 1.539 64.768 63.200 0.048 0.000 1.116 1157 S HN 1.455 nan 8.310 nan 0.000 0.486 1158 G N 0.806 109.733 108.800 0.212 0.000 2.949 1158 G HA2 0.419 4.379 3.960 0.000 0.000 0.658 1158 G HA3 0.419 4.379 3.960 0.000 0.000 0.658 1158 G C 0.732 175.786 174.900 0.258 0.000 1.194 1158 G CA 0.047 45.314 45.100 0.279 0.000 1.204 1158 G HN 1.945 nan 8.290 nan 0.000 0.524 1159 G N 0.084 108.983 108.800 0.165 0.000 2.361 1159 G HA2 -0.170 3.790 3.960 0.000 0.000 0.294 1159 G HA3 -0.170 3.790 3.960 0.000 0.000 0.294 1159 G C 0.698 175.709 174.900 0.186 0.000 1.004 1159 G CA 0.990 46.176 45.100 0.144 0.000 0.870 1159 G HN 1.390 nan 8.290 nan 0.000 0.510 1160 L N -0.208 121.129 121.223 0.190 0.000 2.439 1160 L HA 0.601 4.941 4.340 0.000 0.000 0.261 1160 L C 0.606 177.634 176.870 0.262 0.000 1.153 1160 L CA -0.335 54.663 54.840 0.264 0.000 0.808 1160 L CB 1.037 43.283 42.059 0.313 0.000 1.126 1160 L HN 0.632 nan 8.230 nan 0.000 0.460 1161 N N -0.717 118.210 118.700 0.380 0.000 3.116 1161 N HA 0.333 5.074 4.740 0.000 0.000 0.244 1161 N C -2.680 173.062 175.510 0.387 0.000 1.485 1161 N CA -1.396 51.865 53.050 0.352 0.000 0.884 1161 N CB 0.837 39.430 38.487 0.176 0.000 1.415 1161 N HN -0.005 nan 8.380 nan 0.000 0.524 1162 P HA -0.094 nan 4.420 nan 0.000 0.218 1162 P C 0.355 177.681 177.300 0.043 0.000 1.146 1162 P CA 1.428 64.618 63.100 0.150 0.000 0.813 1162 P CB 0.245 32.032 31.700 0.145 0.000 0.778 1163 E N -0.614 119.629 120.200 0.073 0.000 2.112 1163 E HA -0.108 4.242 4.350 0.000 0.000 0.190 1163 E C 1.537 178.167 176.600 0.049 0.000 0.979 1163 E CA 1.099 57.528 56.400 0.049 0.000 0.814 1163 E CB -0.751 28.983 29.700 0.057 0.000 0.762 1163 E HN 0.427 nan 8.360 nan 0.000 0.460 1164 N N -0.293 118.459 118.700 0.086 0.000 2.356 1164 N HA -0.069 4.671 4.740 0.000 0.000 0.178 1164 N C 1.509 177.041 175.510 0.036 0.000 1.075 1164 N CA 0.934 54.061 53.050 0.129 0.000 0.889 1164 N CB -0.468 38.181 38.487 0.271 0.000 0.999 1164 N HN 0.121 nan 8.380 nan 0.000 0.464 1165 V N -0.564 119.302 119.914 -0.080 0.000 2.231 1165 V HA -0.275 3.845 4.120 0.000 0.000 0.250 1165 V C 2.591 178.544 176.094 -0.235 0.000 1.058 1165 V CA 1.688 63.840 62.300 -0.247 0.000 1.022 1165 V CB -0.873 30.644 31.823 -0.511 0.000 0.640 1165 V HN 0.154 nan 8.190 nan 0.000 0.445 1166 R N 0.663 121.058 120.500 -0.176 0.000 2.113 1166 R HA -0.165 4.175 4.340 0.000 0.000 0.244 1166 R C 2.632 178.872 176.300 -0.101 0.000 1.142 1166 R CA 2.154 58.175 56.100 -0.131 0.000 0.953 1166 R CB -1.186 29.063 30.300 -0.086 0.000 0.860 1166 R HN 0.716 nan 8.270 nan 0.000 0.438 1167 S N 0.413 116.085 115.700 -0.047 0.000 2.351 1167 S HA -0.187 4.283 4.470 0.000 0.000 0.220 1167 S C 2.054 176.616 174.600 -0.063 0.000 1.035 1167 S CA 1.523 59.745 58.200 0.036 0.000 1.031 1167 S CB -0.426 62.893 63.200 0.198 0.000 0.928 1167 S HN 0.550 nan 8.310 nan 0.000 0.433 1168 A N 1.236 123.833 122.820 -0.372 0.000 1.908 1168 A HA -0.100 4.220 4.320 0.000 0.000 0.218 1168 A C 2.125 179.409 177.584 -0.501 0.000 1.181 1168 A CA 1.484 52.939 52.037 -0.970 0.000 0.627 1168 A CB -0.794 17.302 19.000 -1.507 0.000 0.818 1168 A HN 0.498 nan 8.150 nan 0.000 0.445 1169 I N -0.342 120.032 120.570 -0.327 0.000 2.252 1169 I HA -0.206 3.964 4.170 0.000 0.000 0.245 1169 I C 1.822 177.867 176.117 -0.119 0.000 1.102 1169 I CA 1.371 62.548 61.300 -0.204 0.000 1.385 1169 I CB -0.420 37.474 38.000 -0.177 0.000 1.064 1169 I HN 0.229 nan 8.210 nan 0.000 0.414 1170 D N 0.436 120.782 120.400 -0.091 0.000 2.144 1170 D HA -0.122 4.518 4.640 0.000 0.000 0.199 1170 D C 2.337 178.629 176.300 -0.013 0.000 0.984 1170 D CA 1.145 55.122 54.000 -0.038 0.000 0.834 1170 D CB -0.104 40.684 40.800 -0.020 0.000 0.955 1170 D HN 0.157 nan 8.370 nan 0.000 0.465 1171 V N 0.409 120.316 119.914 -0.012 0.000 2.255 1171 V HA -0.149 3.971 4.120 0.000 0.000 0.243 1171 V C 2.548 178.660 176.094 0.030 0.000 1.038 1171 V CA 1.044 63.367 62.300 0.038 0.000 1.008 1171 V CB -0.353 31.541 31.823 0.118 0.000 0.645 1171 V HN 0.029 nan 8.190 nan 0.000 0.449 1172 V N -1.282 118.615 119.914 -0.028 0.000 2.725 1172 V HA 0.095 4.215 4.120 0.000 0.000 0.247 1172 V C 1.077 177.182 176.094 0.018 0.000 1.058 1172 V CA 0.371 62.672 62.300 0.000 0.000 1.080 1172 V CB -0.705 31.078 31.823 -0.066 0.000 0.713 1172 V HN 0.591 nan 8.190 nan 0.000 0.465 1173 R N -0.639 119.851 120.500 -0.017 0.000 3.209 1173 R HA -0.124 4.216 4.340 0.000 0.000 0.252 1173 R C -2.308 174.021 176.300 0.049 0.000 0.958 1173 R CA 0.565 56.671 56.100 0.010 0.000 0.651 1173 R CB -2.295 28.026 30.300 0.035 0.000 1.142 1173 R HN 0.466 nan 8.270 nan 0.000 0.441 1174 P HA 0.025 nan 4.420 nan 0.000 0.276 1174 P C 0.629 178.014 177.300 0.142 0.000 1.261 1174 P CA -0.510 62.643 63.100 0.089 0.000 0.800 1174 P CB 0.386 32.098 31.700 0.020 0.000 1.066 1175 F N 1.009 121.024 119.950 0.108 0.000 2.163 1175 F HA 0.234 4.761 4.527 0.000 0.000 0.297 1175 F C 0.564 176.430 175.800 0.109 0.000 1.094 1175 F CA 1.087 59.184 58.000 0.162 0.000 1.290 1175 F CB -0.217 38.965 39.000 0.304 0.000 1.017 1175 F HN 0.478 nan 8.300 nan 0.000 0.483 1176 A N -0.165 122.643 122.820 -0.019 0.000 2.566 1176 A HA 0.679 4.999 4.320 0.000 0.000 0.292 1176 A C -1.712 175.824 177.584 -0.081 0.000 1.112 1176 A CA -0.517 51.424 52.037 -0.160 0.000 0.707 1176 A CB 1.357 20.244 19.000 -0.189 0.000 1.302 1176 A HN 0.017 nan 8.150 nan 0.000 0.409 1177 V N 0.847 120.717 119.914 -0.074 0.000 2.588 1177 V HA 0.593 4.713 4.120 0.000 0.000 0.304 1177 V C -1.568 174.533 176.094 0.012 0.000 1.042 1177 V CA -0.311 61.976 62.300 -0.022 0.000 0.877 1177 V CB 1.866 33.681 31.823 -0.014 0.000 0.996 1177 V HN 1.048 nan 8.190 nan 0.000 0.425 1178 D N 4.029 124.419 120.400 -0.017 0.000 2.362 1178 D HA 0.669 5.309 4.640 0.000 0.000 0.247 1178 D C -1.343 174.912 176.300 -0.075 0.000 1.050 1178 D CA -0.235 53.718 54.000 -0.079 0.000 0.839 1178 D CB 2.151 42.860 40.800 -0.150 0.000 1.283 1178 D HN 0.464 nan 8.370 nan 0.000 0.477 1179 V N 2.901 122.694 119.914 -0.202 0.000 3.049 1179 V HA 0.703 4.823 4.120 0.000 0.000 0.309 1179 V C -0.505 175.425 176.094 -0.274 0.000 1.148 1179 V CA 0.108 62.230 62.300 -0.296 0.000 0.990 1179 V CB 1.791 33.169 31.823 -0.742 0.000 1.039 1179 V HN 0.716 nan 8.190 nan 0.000 0.430 1180 S N 1.837 117.411 115.700 -0.211 0.000 4.207 1180 S HA 0.090 4.560 4.470 0.000 0.000 0.177 1180 S C 1.787 176.293 174.600 -0.156 0.000 0.981 1180 S CA 1.022 59.116 58.200 -0.177 0.000 1.097 1180 S CB 0.026 63.148 63.200 -0.129 0.000 1.525 1180 S HN 1.427 nan 8.310 nan 0.000 0.686 1181 S N 1.177 116.814 115.700 -0.106 0.000 2.423 1181 S HA 0.104 4.574 4.470 0.000 0.000 0.231 1181 S C 1.954 176.513 174.600 -0.069 0.000 1.014 1181 S CA 1.258 59.412 58.200 -0.077 0.000 0.965 1181 S CB -1.249 61.928 63.200 -0.038 0.000 0.785 1181 S HN 0.700 nan 8.310 nan 0.000 0.495 1182 G N 1.247 110.000 108.800 -0.078 0.000 2.586 1182 G HA2 0.058 4.018 3.960 0.000 0.000 0.215 1182 G HA3 0.058 4.018 3.960 0.000 0.000 0.215 1182 G C 0.981 175.840 174.900 -0.069 0.000 1.128 1182 G CA 0.886 45.958 45.100 -0.047 0.000 0.774 1182 G HN 1.078 nan 8.290 nan 0.000 0.543 1183 V N -3.288 116.549 119.914 -0.129 0.000 3.111 1183 V HA 0.449 4.569 4.120 0.000 0.000 0.343 1183 V C -0.095 175.947 176.094 -0.086 0.000 1.417 1183 V CA -0.793 61.444 62.300 -0.105 0.000 1.142 1183 V CB -0.109 31.604 31.823 -0.184 0.000 1.114 1183 V HN 0.124 nan 8.190 nan 0.000 0.520 1184 E N 0.490 120.639 120.200 -0.084 0.000 2.250 1184 E HA 0.756 5.106 4.350 0.000 0.000 0.269 1184 E C 0.838 177.408 176.600 -0.049 0.000 1.018 1184 E CA 0.075 56.412 56.400 -0.106 0.000 0.873 1184 E CB 2.227 31.852 29.700 -0.125 0.000 1.134 1184 E HN 0.328 nan 8.360 nan 0.000 0.403 1185 A N 2.497 125.275 122.820 -0.070 0.000 2.063 1185 A HA 0.218 4.538 4.320 0.000 0.000 0.211 1185 A C 0.068 177.832 177.584 0.300 0.000 1.177 1185 A CA 0.556 52.657 52.037 0.106 0.000 0.759 1185 A CB -0.085 19.016 19.000 0.168 0.000 0.857 1185 A HN 0.523 nan 8.150 nan 0.000 0.468 1186 F N -5.667 114.271 119.950 -0.020 0.000 2.829 1186 F HA 0.541 5.068 4.527 0.000 0.000 0.319 1186 F C -3.523 172.265 175.800 -0.021 0.000 1.153 1186 F CA -2.398 55.591 58.000 -0.019 0.000 0.912 1186 F CB 0.120 39.109 39.000 -0.019 0.000 1.292 1186 F HN -0.290 nan 8.300 nan 0.000 0.447 1187 P HA 0.228 nan 4.420 nan 0.000 0.255 1187 P C 0.706 177.920 177.300 -0.143 0.000 1.161 1187 P CA 2.707 65.795 63.100 -0.020 0.000 0.768 1187 P CB 0.358 32.100 31.700 0.070 0.000 0.746 1188 G N 2.715 111.390 108.800 -0.209 0.000 2.956 1188 G HA2 -0.236 3.724 3.960 0.000 0.000 0.210 1188 G HA3 -0.236 3.724 3.960 0.000 0.000 0.210 1188 G C 0.125 174.815 174.900 -0.350 0.000 1.316 1188 G CA -0.038 44.926 45.100 -0.227 0.000 0.819 1188 G HN 0.649 nan 8.290 nan 0.000 0.544 1189 K N 2.687 122.666 120.400 -0.703 0.000 2.276 1189 K HA 0.543 4.864 4.320 0.000 0.000 0.285 1189 K C 0.279 176.604 176.600 -0.458 0.000 1.062 1189 K CA -0.477 55.435 56.287 -0.625 0.000 0.918 1189 K CB 0.626 32.616 32.500 -0.850 0.000 1.055 1189 K HN 0.202 nan 8.250 nan 0.000 0.477 1190 K N 2.647 122.915 120.400 -0.221 0.000 2.237 1190 K HA 0.063 4.383 4.320 0.000 0.000 0.270 1190 K C -0.601 175.982 176.600 -0.029 0.000 1.015 1190 K CA -0.391 55.821 56.287 -0.124 0.000 0.949 1190 K CB 0.898 33.346 32.500 -0.088 0.000 0.976 1190 K HN 0.687 nan 8.250 nan 0.000 0.472 1191 D N 1.001 121.392 120.400 -0.015 0.000 2.313 1191 D HA 0.064 4.704 4.640 0.000 0.000 0.239 1191 D C 1.006 177.357 176.300 0.084 0.000 1.142 1191 D CA -0.128 53.887 54.000 0.025 0.000 0.847 1191 D CB 0.426 41.235 40.800 0.015 0.000 1.082 1191 D HN 0.422 nan 8.370 nan 0.000 0.480 1192 H N 2.234 121.184 119.070 -0.200 0.000 2.390 1192 H HA -0.151 4.405 4.556 0.000 0.000 0.298 1192 H C 0.680 176.005 175.328 -0.004 0.000 1.106 1192 H CA 1.062 56.922 56.048 -0.313 0.000 1.297 1192 H CB 0.402 29.606 29.762 -0.930 0.000 1.375 1192 H HN 0.518 nan 8.280 nan 0.000 0.509 1193 D N -0.090 120.379 120.400 0.116 0.000 2.144 1193 D HA -0.087 4.553 4.640 0.000 0.000 0.200 1193 D C 2.305 178.683 176.300 0.130 0.000 0.978 1193 D CA 0.814 54.890 54.000 0.127 0.000 0.833 1193 D CB -0.038 40.806 40.800 0.073 0.000 0.961 1193 D HN 0.106 nan 8.370 nan 0.000 0.470 1194 S N -0.218 115.545 115.700 0.104 0.000 2.370 1194 S HA -0.121 4.349 4.470 0.000 0.000 0.226 1194 S C 2.064 176.750 174.600 0.142 0.000 1.033 1194 S CA 0.608 58.870 58.200 0.104 0.000 1.011 1194 S CB -0.187 63.048 63.200 0.058 0.000 0.852 1194 S HN 0.272 nan 8.310 nan 0.000 0.457 1195 I N 1.289 121.938 120.570 0.133 0.000 2.099 1195 I HA -0.246 3.924 4.170 0.000 0.000 0.239 1195 I C 2.563 178.792 176.117 0.186 0.000 1.066 1195 I CA 1.371 62.756 61.300 0.142 0.000 1.324 1195 I CB -0.377 37.713 38.000 0.149 0.000 1.037 1195 I HN 0.238 nan 8.210 nan 0.000 0.401 1196 K N 0.367 120.892 120.400 0.209 0.000 2.074 1196 K HA -0.225 4.095 4.320 0.000 0.000 0.209 1196 K C 2.274 178.940 176.600 0.109 0.000 1.048 1196 K CA 1.578 57.951 56.287 0.143 0.000 0.926 1196 K CB 0.033 32.644 32.500 0.186 0.000 0.713 1196 K HN 0.147 nan 8.250 nan 0.000 0.444 1197 M N -0.357 119.319 119.600 0.127 0.000 2.099 1197 M HA -0.111 4.369 4.480 0.000 0.000 0.262 1197 M C 2.033 178.391 176.300 0.097 0.000 1.067 1197 M CA 1.310 56.666 55.300 0.094 0.000 1.124 1197 M CB -0.873 31.784 32.600 0.097 0.000 1.353 1197 M HN 0.151 nan 8.290 nan 0.000 0.410 1198 F N 1.337 121.290 119.950 0.005 0.000 2.046 1198 F HA -0.236 4.291 4.527 0.000 0.000 0.297 1198 F C 2.222 178.005 175.800 -0.029 0.000 1.123 1198 F CA 1.812 59.805 58.000 -0.012 0.000 1.199 1198 F CB -0.313 38.678 39.000 -0.014 0.000 0.972 1198 F HN 0.001 nan 8.300 nan 0.000 0.474 1199 I N -0.021 120.662 120.570 0.189 0.000 2.361 1199 I HA -0.302 3.868 4.170 0.000 0.000 0.251 1199 I C 2.437 178.524 176.117 -0.051 0.000 1.133 1199 I CA 1.348 62.681 61.300 0.054 0.000 1.413 1199 I CB -0.516 37.525 38.000 0.068 0.000 1.073 1199 I HN 0.158 nan 8.210 nan 0.000 0.424 1200 K N 0.776 121.156 120.400 -0.034 0.000 2.025 1200 K HA -0.163 4.157 4.320 0.000 0.000 0.207 1200 K C 1.930 178.477 176.600 -0.088 0.000 1.049 1200 K CA 1.551 57.809 56.287 -0.049 0.000 0.933 1200 K CB -0.008 32.479 32.500 -0.021 0.000 0.714 1200 K HN 0.237 nan 8.250 nan 0.000 0.438 1201 N N 0.607 119.234 118.700 -0.121 0.000 2.188 1201 N HA -0.126 4.614 4.740 0.000 0.000 0.184 1201 N C 1.527 176.907 175.510 -0.217 0.000 1.018 1201 N CA 1.273 54.228 53.050 -0.158 0.000 0.858 1201 N CB -0.354 38.028 38.487 -0.175 0.000 0.989 1201 N HN 0.216 nan 8.380 nan 0.000 0.426 1202 A N 1.320 123.952 122.820 -0.313 0.000 1.855 1202 A HA -0.088 4.232 4.320 0.000 0.000 0.215 1202 A C 1.971 179.442 177.584 -0.189 0.000 1.191 1202 A CA 1.361 53.204 52.037 -0.323 0.000 0.613 1202 A CB -0.308 18.435 19.000 -0.427 0.000 0.829 1202 A HN 0.220 nan 8.150 nan 0.000 0.442 1203 K N -1.522 118.793 120.400 -0.141 0.000 2.418 1203 K HA 0.203 4.523 4.320 0.000 0.000 0.195 1203 K C 0.776 177.326 176.600 -0.083 0.000 1.035 1203 K CA 0.488 56.715 56.287 -0.101 0.000 1.003 1203 K CB -0.017 32.433 32.500 -0.082 0.000 0.793 1203 K HN 0.735 nan 8.250 nan 0.000 0.494 1204 G N 1.492 110.240 108.800 -0.087 0.000 2.248 1204 G HA2 -0.191 3.769 3.960 0.000 0.000 0.252 1204 G HA3 -0.191 3.769 3.960 0.000 0.000 0.252 1204 G C -0.345 174.524 174.900 -0.052 0.000 1.085 1204 G CA -0.405 44.655 45.100 -0.067 0.000 0.845 1204 G HN -0.024 nan 8.290 nan 0.000 0.494 1205 L N 0.000 121.192 121.223 -0.052 0.000 2.949 1205 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1205 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 1205 L CB 0.000 42.034 42.059 -0.041 0.000 0.961 1205 L HN 0.000 nan 8.230 nan 0.000 0.502