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 1awt_1_A DATA FIRST_RESID 1002 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFX CQGGDFTRHN GTGGKSIYGE KFEDENFILK HTGPGILSXA DATA SEQUENCE NAGPNTNGSQ FFICTAKTEW LDGKHVVFGK VKEGXNIVEA XERFGSRNGK DATA SEQUENCE TSKKITIADC GQLE 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 1002 V HA 0.000 nan 4.120 nan 0.000 0.244 1002 V C 0.000 176.119 176.094 0.041 0.000 1.182 1002 V CA 0.000 62.319 62.300 0.031 0.000 1.235 1002 V CB 0.000 31.840 31.823 0.029 0.000 1.184 1003 N N 3.232 121.962 118.700 0.050 0.000 2.444 1003 N HA 0.604 5.346 4.740 0.004 0.000 0.271 1003 N C -2.793 172.744 175.510 0.045 0.000 1.069 1003 N CA -1.430 51.657 53.050 0.062 0.000 0.965 1003 N CB 1.328 39.872 38.487 0.095 0.000 1.092 1003 N HN 0.335 nan 8.380 nan 0.000 0.476 1004 P HA 0.135 nan 4.420 nan 0.000 0.271 1004 P C -0.770 176.548 177.300 0.029 0.000 1.216 1004 P CA 0.113 63.236 63.100 0.039 0.000 0.771 1004 P CB 0.604 32.332 31.700 0.047 0.000 0.864 1005 T N 2.425 117.008 114.554 0.049 0.000 2.815 1005 T HA 0.475 4.828 4.350 0.004 0.000 0.289 1005 T C 0.001 174.771 174.700 0.117 0.000 1.000 1005 T CA -0.474 61.663 62.100 0.062 0.000 0.958 1005 T CB 0.557 69.457 68.868 0.053 0.000 0.944 1005 T HN 0.230 nan 8.240 nan 0.000 0.442 1006 V N 1.198 121.198 119.914 0.143 0.000 3.166 1006 V HA 1.040 5.162 4.120 0.004 0.000 0.317 1006 V C -0.965 175.286 176.094 0.262 0.000 1.136 1006 V CA -1.362 61.037 62.300 0.164 0.000 1.035 1006 V CB 1.723 33.619 31.823 0.122 0.000 1.110 1006 V HN 0.805 nan 8.190 nan 0.000 0.450 1007 F N -1.445 118.569 119.950 0.107 0.000 2.686 1007 F HA 0.898 5.428 4.527 0.006 0.000 0.311 1007 F C -2.106 173.874 175.800 0.299 0.000 1.128 1007 F CA -1.400 56.627 58.000 0.044 0.000 0.946 1007 F CB 1.638 40.636 39.000 -0.003 0.000 1.336 1007 F HN 0.442 nan 8.300 nan 0.000 0.457 1008 F N 1.338 121.527 119.950 0.398 0.000 2.518 1008 F HA 0.381 4.912 4.527 0.008 0.000 0.323 1008 F C -0.637 175.363 175.800 0.334 0.000 1.129 1008 F CA -1.482 56.716 58.000 0.330 0.000 0.920 1008 F CB 1.742 40.998 39.000 0.428 0.000 1.160 1008 F HN 0.466 nan 8.300 nan 0.000 0.440 1009 D N 4.437 125.132 120.400 0.491 0.000 2.396 1009 D HA 0.263 4.905 4.640 0.004 0.000 0.225 1009 D C 0.029 176.464 176.300 0.225 0.000 1.121 1009 D CA -0.074 54.117 54.000 0.317 0.000 0.853 1009 D CB 1.273 42.246 40.800 0.289 0.000 1.043 1009 D HN 0.106 nan 8.370 nan 0.000 0.500 1010 I N 1.883 122.562 120.570 0.180 0.000 2.395 1010 I HA 0.358 4.531 4.170 0.004 0.000 0.289 1010 I C 0.621 176.773 176.117 0.058 0.000 1.023 1010 I CA -0.793 60.583 61.300 0.125 0.000 1.350 1010 I CB 0.727 38.773 38.000 0.076 0.000 1.409 1010 I HN 0.220 nan 8.210 nan 0.000 0.507 1011 A N 6.590 129.437 122.820 0.045 0.000 2.356 1011 A HA 0.675 4.998 4.320 0.004 0.000 0.310 1011 A C -0.801 176.761 177.584 -0.037 0.000 1.075 1011 A CA -0.513 51.526 52.037 0.005 0.000 0.746 1011 A CB 1.464 20.478 19.000 0.024 0.000 1.221 1011 A HN 0.386 nan 8.150 nan 0.000 0.443 1012 V N 3.081 122.935 119.914 -0.100 0.000 2.304 1012 V HA 0.336 4.458 4.120 0.004 0.000 0.269 1012 V C -0.395 175.634 176.094 -0.110 0.000 1.036 1012 V CA -0.063 62.129 62.300 -0.180 0.000 0.840 1012 V CB 0.095 31.683 31.823 -0.391 0.000 1.036 1012 V HN 1.002 nan 8.190 nan 0.000 0.466 1013 D N 4.509 124.874 120.400 -0.059 0.000 2.775 1013 D HA -0.156 4.487 4.640 0.004 0.000 0.235 1013 D C 1.280 177.572 176.300 -0.013 0.000 1.120 1013 D CA 1.892 55.878 54.000 -0.023 0.000 0.708 1013 D CB -1.237 39.551 40.800 -0.019 0.000 1.084 1013 D HN 1.160 nan 8.370 nan 0.000 0.434 1014 G N -0.178 108.617 108.800 -0.007 0.000 2.336 1014 G HA2 -0.374 3.589 3.960 0.004 0.000 0.233 1014 G HA3 -0.374 3.589 3.960 0.004 0.000 0.233 1014 G C 0.217 175.116 174.900 -0.001 0.000 1.053 1014 G CA 0.336 45.437 45.100 0.001 0.000 0.625 1014 G HN 0.599 nan 8.290 nan 0.000 0.511 1015 E N 3.316 123.509 120.200 -0.012 0.000 2.217 1015 E HA 0.410 4.762 4.350 0.004 0.000 0.279 1015 E C -1.837 174.753 176.600 -0.016 0.000 1.068 1015 E CA -1.846 54.547 56.400 -0.012 0.000 0.882 1015 E CB 0.848 30.538 29.700 -0.017 0.000 1.039 1015 E HN 0.295 nan 8.360 nan 0.000 0.418 1016 P HA -0.111 nan 4.420 nan 0.000 0.267 1016 P C -0.188 177.106 177.300 -0.010 0.000 1.200 1016 P CA 0.136 63.238 63.100 0.004 0.000 0.772 1016 P CB 1.136 32.846 31.700 0.016 0.000 0.855 1017 L N 1.957 123.174 121.223 -0.010 0.000 2.586 1017 L HA 0.558 4.900 4.340 0.004 0.000 0.204 1017 L C 0.729 177.594 176.870 -0.009 0.000 1.053 1017 L CA 1.575 56.402 54.840 -0.022 0.000 0.856 1017 L CB -0.077 41.952 42.059 -0.050 0.000 1.192 1017 L HN 0.696 nan 8.230 nan 0.000 0.484 1018 G N -0.519 108.284 108.800 0.005 0.000 2.328 1018 G HA2 0.286 4.249 3.960 0.004 0.000 0.295 1018 G HA3 0.286 4.249 3.960 0.004 0.000 0.295 1018 G C -1.772 173.142 174.900 0.023 0.000 1.413 1018 G CA -0.763 44.337 45.100 0.001 0.000 0.817 1018 G HN 0.190 nan 8.290 nan 0.000 0.546 1019 R N -0.937 119.562 120.500 -0.002 0.000 2.540 1019 R HA 0.743 5.086 4.340 0.004 0.000 0.287 1019 R C -1.343 174.935 176.300 -0.037 0.000 0.980 1019 R CA -0.706 55.405 56.100 0.018 0.000 0.966 1019 R CB 1.907 32.166 30.300 -0.067 0.000 1.106 1019 R HN 0.813 nan 8.270 nan 0.000 0.480 1020 V N 4.248 124.145 119.914 -0.028 0.000 2.488 1020 V HA 0.367 4.489 4.120 0.004 0.000 0.293 1020 V C -0.890 174.910 176.094 -0.490 0.000 1.027 1020 V CA -0.319 61.830 62.300 -0.252 0.000 0.862 1020 V CB 1.699 33.368 31.823 -0.256 0.000 1.008 1020 V HN 0.976 nan 8.190 nan 0.000 0.428 1021 S N 6.502 121.923 115.700 -0.465 0.000 2.654 1021 S HA 0.858 5.331 4.470 0.004 0.000 0.283 1021 S C -0.837 173.348 174.600 -0.692 0.000 1.180 1021 S CA -0.472 57.478 58.200 -0.417 0.000 1.021 1021 S CB 1.495 64.605 63.200 -0.151 0.000 1.018 1021 S HN 0.560 nan 8.310 nan 0.000 0.532 1022 F N -0.148 119.698 119.950 -0.174 0.000 2.588 1022 F HA 0.551 5.080 4.527 0.004 0.000 0.314 1022 F C 0.234 175.871 175.800 -0.271 0.000 1.069 1022 F CA -0.894 56.928 58.000 -0.297 0.000 0.931 1022 F CB 1.844 40.556 39.000 -0.480 0.000 1.260 1022 F HN 0.706 nan 8.300 nan 0.000 0.465 1023 E N 2.713 122.822 120.200 -0.152 0.000 2.145 1023 E HA 0.490 4.842 4.350 0.004 0.000 0.270 1023 E C -1.621 174.673 176.600 -0.510 0.000 0.906 1023 E CA -0.521 55.755 56.400 -0.206 0.000 0.761 1023 E CB 1.044 30.694 29.700 -0.084 0.000 1.116 1023 E HN 0.601 nan 8.360 nan 0.000 0.408 1024 L N 5.040 126.069 121.223 -0.323 0.000 2.257 1024 L HA 0.322 4.664 4.340 0.004 0.000 0.290 1024 L C -0.358 176.419 176.870 -0.154 0.000 1.044 1024 L CA -0.875 53.744 54.840 -0.369 0.000 0.810 1024 L CB 0.343 42.335 42.059 -0.113 0.000 1.193 1024 L HN 0.606 nan 8.230 nan 0.000 0.425 1025 F N 2.318 122.240 119.950 -0.047 0.000 2.651 1025 F HA 0.135 4.665 4.527 0.005 0.000 0.367 1025 F C 1.565 177.380 175.800 0.025 0.000 1.225 1025 F CA -0.473 57.516 58.000 -0.018 0.000 1.310 1025 F CB -0.936 38.041 39.000 -0.038 0.000 1.724 1025 F HN 0.604 nan 8.300 nan 0.000 0.662 1026 A N 0.873 123.797 122.820 0.174 0.000 2.019 1026 A HA -0.212 4.110 4.320 0.004 0.000 0.219 1026 A C 2.036 179.683 177.584 0.105 0.000 1.164 1026 A CA 1.563 53.674 52.037 0.124 0.000 0.644 1026 A CB -0.562 18.491 19.000 0.089 0.000 0.805 1026 A HN 0.532 nan 8.150 nan 0.000 0.449 1027 D N -1.082 119.382 120.400 0.106 0.000 2.392 1027 D HA -0.103 4.539 4.640 0.004 0.000 0.228 1027 D C 1.202 177.534 176.300 0.054 0.000 1.003 1027 D CA 0.980 55.020 54.000 0.066 0.000 0.917 1027 D CB 0.044 40.874 40.800 0.049 0.000 0.890 1027 D HN 0.364 nan 8.370 nan 0.000 0.532 1028 K N -0.587 119.863 120.400 0.083 0.000 2.567 1028 K HA 0.173 4.496 4.320 0.004 0.000 0.199 1028 K C 0.156 176.802 176.600 0.077 0.000 1.412 1028 K CA 0.374 56.700 56.287 0.064 0.000 1.020 1028 K CB 1.792 34.325 32.500 0.054 0.000 1.487 1028 K HN 0.087 nan 8.250 nan 0.000 0.531 1029 V N 2.578 122.563 119.914 0.118 0.000 2.462 1029 V HA 0.207 4.330 4.120 0.004 0.000 0.257 1029 V C -2.320 173.844 176.094 0.117 0.000 0.944 1029 V CA -1.379 60.987 62.300 0.111 0.000 0.903 1029 V CB 1.222 33.130 31.823 0.141 0.000 1.128 1029 V HN -0.121 nan 8.190 nan 0.000 0.486 1030 P HA -0.214 nan 4.420 nan 0.000 0.213 1030 P C 1.785 179.128 177.300 0.071 0.000 1.176 1030 P CA 1.634 64.776 63.100 0.070 0.000 0.919 1030 P CB 0.338 32.060 31.700 0.036 0.000 0.791 1031 K N -0.984 119.438 120.400 0.036 0.000 2.103 1031 K HA -0.134 4.189 4.320 0.004 0.000 0.207 1031 K C 1.742 178.393 176.600 0.085 0.000 1.048 1031 K CA 2.044 58.327 56.287 -0.007 0.000 0.930 1031 K CB -0.491 31.902 32.500 -0.178 0.000 0.716 1031 K HN 0.147 nan 8.250 nan 0.000 0.444 1032 T N 0.313 114.972 114.554 0.176 0.000 2.812 1032 T HA -0.026 4.327 4.350 0.004 0.000 0.264 1032 T C 1.931 176.670 174.700 0.065 0.000 1.042 1032 T CA 1.002 63.207 62.100 0.175 0.000 1.140 1032 T CB -0.262 68.626 68.868 0.033 0.000 0.870 1032 T HN 0.338 nan 8.240 nan 0.000 0.445 1033 A N 1.935 124.856 122.820 0.168 0.000 1.845 1033 A HA -0.157 4.165 4.320 0.004 0.000 0.215 1033 A C 2.273 179.975 177.584 0.196 0.000 1.195 1033 A CA 2.072 54.251 52.037 0.238 0.000 0.616 1033 A CB -0.800 18.304 19.000 0.175 0.000 0.832 1033 A HN 0.471 nan 8.150 nan 0.000 0.443 1034 E N 0.483 120.764 120.200 0.135 0.000 2.058 1034 E HA -0.245 4.108 4.350 0.004 0.000 0.194 1034 E C 1.832 178.481 176.600 0.082 0.000 0.997 1034 E CA 1.882 58.344 56.400 0.103 0.000 0.801 1034 E CB -0.476 29.277 29.700 0.089 0.000 0.746 1034 E HN 0.625 nan 8.360 nan 0.000 0.450 1035 N N -0.982 117.761 118.700 0.073 0.000 2.104 1035 N HA -0.192 4.550 4.740 0.004 0.000 0.190 1035 N C 1.594 177.155 175.510 0.085 0.000 1.024 1035 N CA 1.539 54.568 53.050 -0.035 0.000 0.853 1035 N CB -0.473 37.964 38.487 -0.083 0.000 1.008 1035 N HN 0.281 nan 8.380 nan 0.000 0.424 1036 F N 0.940 120.935 119.950 0.075 0.000 2.206 1036 F HA 0.113 4.644 4.527 0.008 0.000 0.298 1036 F C 2.538 178.427 175.800 0.148 0.000 1.090 1036 F CA 0.863 58.983 58.000 0.199 0.000 1.323 1036 F CB -0.196 38.964 39.000 0.267 0.000 1.028 1036 F HN -0.003 nan 8.300 nan 0.000 0.492 1037 R N 0.358 121.012 120.500 0.257 0.000 2.066 1037 R HA -0.111 4.231 4.340 0.004 0.000 0.232 1037 R C 2.325 178.622 176.300 -0.004 0.000 1.131 1037 R CA 1.318 57.493 56.100 0.126 0.000 0.955 1037 R CB -0.693 29.668 30.300 0.102 0.000 0.851 1037 R HN 0.314 nan 8.270 nan 0.000 0.432 1038 A N 0.987 123.782 122.820 -0.042 0.000 1.972 1038 A HA -0.094 4.228 4.320 0.004 0.000 0.219 1038 A C 2.122 179.555 177.584 -0.251 0.000 1.169 1038 A CA 1.074 53.027 52.037 -0.141 0.000 0.635 1038 A CB -0.323 18.585 19.000 -0.155 0.000 0.810 1038 A HN 0.363 nan 8.150 nan 0.000 0.446 1039 L N -1.045 120.019 121.223 -0.264 0.000 2.446 1039 L HA 0.018 4.360 4.340 0.004 0.000 0.219 1039 L C 2.330 178.920 176.870 -0.466 0.000 1.116 1039 L CA 0.658 55.205 54.840 -0.489 0.000 0.844 1039 L CB -0.032 41.667 42.059 -0.600 0.000 0.970 1039 L HN 0.283 nan 8.230 nan 0.000 0.457 1040 S N -0.749 114.865 115.700 -0.144 0.000 2.436 1040 S HA -0.107 4.366 4.470 0.004 0.000 0.228 1040 S C 2.039 176.599 174.600 -0.067 0.000 1.014 1040 S CA 1.516 59.762 58.200 0.077 0.000 0.950 1040 S CB -0.016 63.199 63.200 0.026 0.000 0.784 1040 S HN 0.595 nan 8.310 nan 0.000 0.504 1041 T N -1.222 113.249 114.554 -0.139 0.000 3.009 1041 T HA 0.299 4.652 4.350 0.004 0.000 0.258 1041 T C 1.407 175.988 174.700 -0.199 0.000 1.063 1041 T CA 0.866 62.876 62.100 -0.150 0.000 1.139 1041 T CB -0.365 68.430 68.868 -0.122 0.000 0.890 1041 T HN 0.540 nan 8.240 nan 0.000 0.471 1042 G N 2.583 111.209 108.800 -0.292 0.000 2.341 1042 G HA2 -0.223 3.740 3.960 0.004 0.000 0.278 1042 G HA3 -0.223 3.740 3.960 0.004 0.000 0.278 1042 G C 0.328 175.022 174.900 -0.343 0.000 1.111 1042 G CA 0.314 45.189 45.100 -0.376 0.000 0.982 1042 G HN 0.773 nan 8.290 nan 0.000 0.502 1043 E N -0.938 119.054 120.200 -0.347 0.000 2.385 1043 E HA 0.083 4.436 4.350 0.004 0.000 0.194 1043 E C 1.807 178.215 176.600 -0.321 0.000 1.013 1043 E CA 0.448 56.683 56.400 -0.275 0.000 0.866 1043 E CB 0.055 29.635 29.700 -0.200 0.000 0.832 1043 E HN 0.293 nan 8.360 nan 0.000 0.500 1044 K N 0.245 120.324 120.400 -0.535 0.000 2.361 1044 K HA 0.128 4.450 4.320 0.004 0.000 0.196 1044 K C 1.350 177.668 176.600 -0.471 0.000 1.039 1044 K CA 0.868 56.813 56.287 -0.570 0.000 1.001 1044 K CB 0.943 32.883 32.500 -0.933 0.000 0.795 1044 K HN 0.371 nan 8.250 nan 0.000 0.495 1045 G N 0.930 109.426 108.800 -0.508 0.000 2.227 1045 G HA2 -0.158 3.805 3.960 0.004 0.000 0.168 1045 G HA3 -0.158 3.805 3.960 0.004 0.000 0.168 1045 G C -0.109 174.713 174.900 -0.130 0.000 1.006 1045 G CA -0.105 44.877 45.100 -0.197 0.000 0.684 1045 G HN 0.223 nan 8.290 nan 0.000 0.489 1046 F N -0.992 118.769 119.950 -0.314 0.000 2.626 1046 F HA 0.927 5.455 4.527 0.001 0.000 0.311 1046 F C 0.478 175.775 175.800 -0.838 0.000 1.088 1046 F CA -0.947 56.720 58.000 -0.556 0.000 0.949 1046 F CB 1.291 39.996 39.000 -0.492 0.000 1.322 1046 F HN 1.021 nan 8.300 nan 0.000 0.461 1047 G N 0.084 108.191 108.800 -1.155 0.000 2.344 1047 G HA2 0.152 4.115 3.960 0.004 0.000 0.282 1047 G HA3 0.152 4.115 3.960 0.004 0.000 0.282 1047 G C -1.165 173.239 174.900 -0.827 0.000 1.281 1047 G CA -0.592 43.817 45.100 -1.152 0.000 0.877 1047 G HN 0.586 nan 8.290 nan 0.000 0.494 1048 Y N 0.549 120.683 120.300 -0.277 0.000 2.373 1048 Y HA 0.147 4.700 4.550 0.006 0.000 0.293 1048 Y C 1.966 177.753 175.900 -0.189 0.000 1.129 1048 Y CA 0.916 58.901 58.100 -0.191 0.000 1.226 1048 Y CB -0.090 38.200 38.460 -0.282 0.000 1.000 1048 Y HN 0.408 nan 8.280 nan 0.000 0.549 1049 K N 0.773 121.135 120.400 -0.063 0.000 2.405 1049 K HA 0.178 4.501 4.320 0.004 0.000 0.276 1049 K C 1.147 177.744 176.600 -0.006 0.000 1.099 1049 K CA 1.187 57.448 56.287 -0.043 0.000 1.120 1049 K CB -0.476 31.988 32.500 -0.060 0.000 0.877 1049 K HN 0.512 nan 8.250 nan 0.000 0.472 1050 G N 2.249 111.061 108.800 0.020 0.000 2.279 1050 G HA2 -0.325 3.637 3.960 0.004 0.000 0.223 1050 G HA3 -0.325 3.637 3.960 0.004 0.000 0.223 1050 G C 0.091 175.050 174.900 0.099 0.000 1.015 1050 G CA 0.179 45.308 45.100 0.049 0.000 0.621 1050 G HN 0.957 nan 8.290 nan 0.000 0.506 1051 S N 0.409 116.195 115.700 0.145 0.000 2.593 1051 S HA 0.580 5.052 4.470 0.004 0.000 0.269 1051 S C 0.927 175.601 174.600 0.123 0.000 1.334 1051 S CA 0.330 58.671 58.200 0.236 0.000 1.015 1051 S CB 1.249 64.589 63.200 0.234 0.000 0.912 1051 S HN 1.825 nan 8.310 nan 0.000 0.541 1052 C N 0.436 119.834 119.300 0.164 0.000 2.564 1052 C HA 0.820 5.282 4.460 0.004 0.000 0.381 1052 C C -0.449 174.548 174.990 0.012 0.000 1.297 1052 C CA -1.279 57.825 59.018 0.143 0.000 1.846 1052 C CB -0.400 27.447 27.740 0.178 0.000 2.198 1052 C HN 0.744 nan 8.230 nan 0.000 0.507 1053 F N 1.913 121.911 119.950 0.080 0.000 2.351 1053 F HA 0.316 4.847 4.527 0.006 0.000 0.362 1053 F C 2.077 177.877 175.800 -0.000 0.000 1.131 1053 F CA -0.310 57.691 58.000 0.002 0.000 1.187 1053 F CB -0.119 38.895 39.000 0.023 0.000 1.434 1053 F HN 0.768 nan 8.300 nan 0.000 0.553 1054 H N 1.404 120.525 119.070 0.085 0.000 2.521 1054 H HA 0.020 4.579 4.556 0.006 0.000 0.286 1054 H C 0.437 175.821 175.328 0.094 0.000 1.034 1054 H CA 0.545 56.642 56.048 0.083 0.000 1.278 1054 H CB 0.330 30.114 29.762 0.037 0.000 1.386 1054 H HN 0.426 nan 8.280 nan 0.000 0.567 1055 R N 0.843 121.173 120.500 -0.284 0.000 2.507 1055 R HA 0.469 4.812 4.340 0.004 0.000 0.298 1055 R C -1.626 174.666 176.300 -0.013 0.000 1.087 1055 R CA -0.401 55.631 56.100 -0.113 0.000 0.917 1055 R CB 0.902 31.095 30.300 -0.178 0.000 1.173 1055 R HN 0.113 nan 8.270 nan 0.000 0.472 1056 I N 6.363 126.975 120.570 0.070 0.000 2.439 1056 I HA 0.372 4.544 4.170 0.004 0.000 0.285 1056 I C -0.339 175.840 176.117 0.104 0.000 1.021 1056 I CA -0.670 60.686 61.300 0.093 0.000 1.091 1056 I CB 2.026 40.094 38.000 0.114 0.000 1.242 1056 I HN 0.478 nan 8.210 nan 0.000 0.439 1057 I N 7.916 128.561 120.570 0.126 0.000 2.371 1057 I HA 0.319 4.491 4.170 0.004 0.000 0.282 1057 I C -2.304 173.928 176.117 0.191 0.000 1.031 1057 I CA -1.993 59.414 61.300 0.179 0.000 1.180 1057 I CB 1.302 39.478 38.000 0.292 0.000 1.336 1057 I HN 0.180 nan 8.210 nan 0.000 0.467 1058 P HA -0.052 nan 4.420 nan 0.000 0.261 1058 P C 1.001 178.393 177.300 0.155 0.000 1.165 1058 P CA 1.008 64.178 63.100 0.117 0.000 0.759 1058 P CB 0.483 32.225 31.700 0.071 0.000 0.772 1059 G N 1.261 110.154 108.800 0.154 0.000 2.212 1059 G HA2 -0.288 3.675 3.960 0.004 0.000 0.266 1059 G HA3 -0.288 3.675 3.960 0.004 0.000 0.266 1059 G C -0.003 175.080 174.900 0.305 0.000 0.978 1059 G CA -0.098 45.110 45.100 0.181 0.000 0.632 1059 G HN 0.527 nan 8.290 nan 0.000 0.537 1063 Q N 1.611 121.498 119.800 0.144 0.000 2.293 1063 Q HA 0.732 5.074 4.340 0.004 0.000 0.261 1063 Q C 0.176 175.895 176.000 -0.469 0.000 0.960 1063 Q CA 0.082 55.808 55.803 -0.128 0.000 0.882 1063 Q CB 1.834 30.419 28.738 -0.255 0.000 1.275 1063 Q HN 1.019 nan 8.270 nan 0.000 0.445 1064 G N 0.237 108.495 108.800 -0.903 0.000 2.846 1064 G HA2 0.559 4.521 3.960 0.004 0.000 0.299 1064 G HA3 0.559 4.521 3.960 0.004 0.000 0.299 1064 G C 0.166 174.466 174.900 -0.999 0.000 1.242 1064 G CA -0.109 44.341 45.100 -1.083 0.000 0.800 1064 G HN 1.078 nan 8.290 nan 0.000 0.538 1065 G N -0.691 107.769 108.800 -0.567 0.000 2.195 1065 G HA2 -0.218 3.744 3.960 0.004 0.000 0.246 1065 G HA3 -0.218 3.744 3.960 0.004 0.000 0.246 1065 G C 0.216 175.193 174.900 0.129 0.000 0.984 1065 G CA 0.783 45.984 45.100 0.169 0.000 0.633 1065 G HN 0.904 nan 8.290 nan 0.000 0.525 1066 D N 0.940 121.293 120.400 -0.078 0.000 2.517 1066 D HA 0.437 5.079 4.640 0.004 0.000 0.220 1066 D C 1.548 177.525 176.300 -0.539 0.000 1.158 1066 D CA -0.849 52.962 54.000 -0.315 0.000 0.992 1066 D CB -0.808 39.781 40.800 -0.351 0.000 1.058 1066 D HN 0.360 nan 8.370 nan 0.000 0.516 1067 F N 0.509 120.225 119.950 -0.390 0.000 2.780 1067 F HA 0.101 4.626 4.527 -0.004 0.000 0.299 1067 F C 1.767 177.262 175.800 -0.509 0.000 1.146 1067 F CA 0.493 58.196 58.000 -0.494 0.000 1.428 1067 F CB -0.597 38.316 39.000 -0.146 0.000 1.115 1067 F HN 0.128 nan 8.300 nan 0.000 0.583 1068 T N -1.613 112.603 114.554 -0.563 0.000 3.053 1068 T HA 0.181 4.534 4.350 0.004 0.000 0.236 1068 T C 1.789 176.391 174.700 -0.163 0.000 0.996 1068 T CA 0.241 62.186 62.100 -0.258 0.000 1.185 1068 T CB -0.267 68.421 68.868 -0.299 0.000 0.892 1068 T HN 0.242 nan 8.240 nan 0.000 0.432 1069 R N -0.308 120.039 120.500 -0.254 0.000 2.362 1069 R HA 0.319 4.661 4.340 0.004 0.000 0.227 1069 R C 0.168 176.433 176.300 -0.057 0.000 0.905 1069 R CA 0.005 56.036 56.100 -0.115 0.000 1.067 1069 R CB -0.309 29.908 30.300 -0.137 0.000 1.078 1069 R HN 0.576 nan 8.270 nan 0.000 0.516 1070 H N -0.313 118.669 119.070 -0.148 0.000 2.726 1070 H HA -0.214 4.342 4.556 -0.001 0.000 0.315 1070 H C -0.076 175.129 175.328 -0.206 0.000 1.032 1070 H CA 1.297 57.262 56.048 -0.138 0.000 1.166 1070 H CB -1.255 28.484 29.762 -0.038 0.000 1.377 1070 H HN 0.482 nan 8.280 nan 0.000 0.377 1071 N N -1.896 116.660 118.700 -0.241 0.000 2.240 1071 N HA 0.262 5.005 4.740 0.004 0.000 0.240 1071 N C 1.149 176.409 175.510 -0.416 0.000 1.277 1071 N CA 0.276 53.185 53.050 -0.234 0.000 0.873 1071 N CB 0.855 39.292 38.487 -0.084 0.000 1.222 1071 N HN 0.367 nan 8.380 nan 0.000 0.507 1072 G N -1.149 107.131 108.800 -0.867 0.000 2.141 1072 G HA2 -0.306 3.657 3.960 0.004 0.000 0.242 1072 G HA3 -0.306 3.657 3.960 0.004 0.000 0.242 1072 G C 0.705 175.465 174.900 -0.233 0.000 0.982 1072 G CA 0.775 45.512 45.100 -0.606 0.000 0.662 1072 G HN 0.383 nan 8.290 nan 0.000 0.527 1073 T N -0.633 113.781 114.554 -0.233 0.000 3.046 1073 T HA 0.423 4.776 4.350 0.004 0.000 0.242 1073 T C 1.810 176.414 174.700 -0.160 0.000 1.018 1073 T CA 1.393 63.406 62.100 -0.145 0.000 1.131 1073 T CB 0.241 69.042 68.868 -0.113 0.000 0.904 1073 T HN 0.894 nan 8.240 nan 0.000 0.459 1074 G N -0.233 108.433 108.800 -0.223 0.000 2.641 1074 G HA2 0.564 4.527 3.960 0.004 0.000 0.239 1074 G HA3 0.564 4.527 3.960 0.004 0.000 0.239 1074 G C 0.116 174.800 174.900 -0.359 0.000 1.402 1074 G CA -0.044 44.896 45.100 -0.266 0.000 1.046 1074 G HN 0.763 nan 8.290 nan 0.000 0.565 1075 G N -1.436 107.042 108.800 -0.536 0.000 2.629 1075 G HA2 0.425 4.388 3.960 0.004 0.000 0.686 1075 G HA3 0.425 4.388 3.960 0.004 0.000 0.686 1075 G C -0.683 173.922 174.900 -0.492 0.000 1.232 1075 G CA 0.006 44.608 45.100 -0.829 0.000 0.803 1075 G HN 1.276 nan 8.290 nan 0.000 0.638 1076 K N -1.217 118.924 120.400 -0.431 0.000 2.555 1076 K HA 0.827 5.150 4.320 0.004 0.000 0.279 1076 K C 0.281 176.931 176.600 0.083 0.000 0.986 1076 K CA -0.419 55.799 56.287 -0.116 0.000 0.880 1076 K CB 1.475 33.882 32.500 -0.156 0.000 1.474 1076 K HN 1.400 nan 8.250 nan 0.000 0.433 1077 S N 0.146 115.907 115.700 0.103 0.000 2.671 1077 S HA 0.292 4.764 4.470 0.004 0.000 0.272 1077 S C 1.418 176.001 174.600 -0.028 0.000 1.174 1077 S CA -0.651 57.584 58.200 0.059 0.000 1.004 1077 S CB 0.145 63.393 63.200 0.081 0.000 1.077 1077 S HN 0.824 nan 8.310 nan 0.000 0.553 1078 I N -2.492 117.856 120.570 -0.370 0.000 3.251 1078 I HA 0.140 4.312 4.170 0.004 0.000 0.277 1078 I C 0.476 176.377 176.117 -0.361 0.000 1.268 1078 I CA 0.471 61.577 61.300 -0.323 0.000 1.449 1078 I CB -0.434 37.284 38.000 -0.470 0.000 1.083 1078 I HN 0.526 nan 8.210 nan 0.000 0.464 1079 Y N 2.720 123.014 120.300 -0.011 0.000 2.470 1079 Y HA 0.571 5.125 4.550 0.007 0.000 0.284 1079 Y C 1.527 177.436 175.900 0.014 0.000 1.188 1079 Y CA -0.249 57.833 58.100 -0.031 0.000 1.269 1079 Y CB -0.674 37.719 38.460 -0.112 0.000 1.094 1079 Y HN 0.429 nan 8.280 nan 0.000 0.518 1080 G N -0.394 108.451 108.800 0.075 0.000 2.846 1080 G HA2 -0.226 3.737 3.960 0.004 0.000 0.225 1080 G HA3 -0.226 3.737 3.960 0.004 0.000 0.225 1080 G C 0.678 175.597 174.900 0.031 0.000 1.285 1080 G CA 0.012 45.139 45.100 0.045 0.000 1.055 1080 G HN 0.211 nan 8.290 nan 0.000 0.579 1081 E N 1.139 121.366 120.200 0.045 0.000 2.306 1081 E HA 0.156 4.509 4.350 0.004 0.000 0.277 1081 E C 1.378 178.037 176.600 0.098 0.000 0.826 1081 E CA 1.209 57.630 56.400 0.035 0.000 1.583 1081 E CB -0.108 29.608 29.700 0.028 0.000 1.089 1081 E HN 0.622 nan 8.360 nan 0.000 0.580 1082 K N -0.425 120.054 120.400 0.132 0.000 2.450 1082 K HA 0.466 4.789 4.320 0.004 0.000 0.248 1082 K C -0.556 176.259 176.600 0.358 0.000 1.056 1082 K CA -0.672 55.740 56.287 0.209 0.000 0.974 1082 K CB 1.105 33.662 32.500 0.095 0.000 1.334 1082 K HN 0.256 nan 8.250 nan 0.000 0.516 1083 F N -1.813 118.190 119.950 0.089 0.000 2.711 1083 F HA 0.360 4.889 4.527 0.003 0.000 0.313 1083 F C -0.687 175.127 175.800 0.023 0.000 1.141 1083 F CA -1.262 56.781 58.000 0.072 0.000 0.941 1083 F CB 0.776 39.861 39.000 0.141 0.000 1.349 1083 F HN 0.666 nan 8.300 nan 0.000 0.464 1084 E N 0.438 120.741 120.200 0.172 0.000 2.410 1084 E HA 0.043 4.396 4.350 0.004 0.000 0.255 1084 E C -1.027 175.470 176.600 -0.171 0.000 1.194 1084 E CA -0.055 56.341 56.400 -0.007 0.000 0.955 1084 E CB 0.257 29.980 29.700 0.039 0.000 0.988 1084 E HN 0.643 nan 8.360 nan 0.000 0.461 1085 D N 1.522 121.814 120.400 -0.180 0.000 2.631 1085 D HA 0.037 4.680 4.640 0.004 0.000 0.227 1085 D C 0.935 177.052 176.300 -0.305 0.000 1.146 1085 D CA -0.007 53.806 54.000 -0.312 0.000 1.009 1085 D CB 0.170 40.767 40.800 -0.339 0.000 1.057 1085 D HN 0.619 nan 8.370 nan 0.000 0.509 1086 E N 2.281 122.383 120.200 -0.164 0.000 2.246 1086 E HA -0.346 4.007 4.350 0.004 0.000 0.232 1086 E C 0.175 176.674 176.600 -0.168 0.000 1.087 1086 E CA 2.032 58.377 56.400 -0.092 0.000 0.964 1086 E CB 0.206 29.910 29.700 0.007 0.000 0.827 1086 E HN 0.665 nan 8.360 nan 0.000 0.476 1087 N N -4.212 114.308 118.700 -0.300 0.000 3.356 1087 N HA 0.181 4.923 4.740 0.004 0.000 0.246 1087 N C -1.279 173.951 175.510 -0.467 0.000 1.480 1087 N CA -0.620 52.251 53.050 -0.298 0.000 0.877 1087 N CB 0.031 38.467 38.487 -0.085 0.000 1.431 1087 N HN -0.031 nan 8.380 nan 0.000 0.500 1088 F N -0.336 119.640 119.950 0.045 0.000 2.790 1088 F HA 0.544 5.073 4.527 0.004 0.000 0.371 1088 F C 0.755 176.580 175.800 0.042 0.000 1.293 1088 F CA -0.727 57.304 58.000 0.053 0.000 1.205 1088 F CB -0.140 38.895 39.000 0.058 0.000 1.047 1088 F HN 0.478 nan 8.300 nan 0.000 0.510 1089 I N -0.222 120.441 120.570 0.156 0.000 2.202 1089 I HA -0.163 4.010 4.170 0.004 0.000 0.242 1089 I C 0.817 176.975 176.117 0.069 0.000 1.091 1089 I CA 1.138 62.493 61.300 0.092 0.000 1.368 1089 I CB 0.040 38.067 38.000 0.046 0.000 1.058 1089 I HN -0.069 nan 8.210 nan 0.000 0.410 1090 L N 2.136 123.399 121.223 0.067 0.000 2.326 1090 L HA 0.235 4.578 4.340 0.004 0.000 0.278 1090 L C -0.229 176.647 176.870 0.010 0.000 1.092 1090 L CA -0.477 54.372 54.840 0.015 0.000 0.810 1090 L CB 0.429 42.499 42.059 0.018 0.000 1.153 1090 L HN 0.007 nan 8.230 nan 0.000 0.439 1091 K N 1.083 121.469 120.400 -0.022 0.000 2.166 1091 K HA 0.372 4.694 4.320 0.004 0.000 0.245 1091 K C -0.585 175.963 176.600 -0.086 0.000 0.967 1091 K CA -0.960 55.326 56.287 -0.002 0.000 0.863 1091 K CB 0.840 33.378 32.500 0.063 0.000 1.107 1091 K HN 0.367 nan 8.250 nan 0.000 0.436 1092 H N 0.920 120.002 119.070 0.021 0.000 3.198 1092 H HA 0.036 4.594 4.556 0.004 0.000 0.255 1092 H C 0.873 176.196 175.328 -0.009 0.000 1.729 1092 H CA 0.120 56.163 56.048 -0.009 0.000 1.495 1092 H CB -0.645 29.092 29.762 -0.042 0.000 1.807 1092 H HN 0.624 nan 8.280 nan 0.000 0.554 1093 T N -1.212 113.377 114.554 0.057 0.000 3.072 1093 T HA 0.205 4.558 4.350 0.004 0.000 0.266 1093 T C 1.172 175.902 174.700 0.050 0.000 1.127 1093 T CA 0.445 62.572 62.100 0.045 0.000 1.107 1093 T CB 0.261 69.137 68.868 0.014 0.000 0.910 1093 T HN 0.646 nan 8.240 nan 0.000 0.513 1094 G N 0.751 109.584 108.800 0.055 0.000 2.333 1094 G HA2 0.428 4.390 3.960 0.004 0.000 0.288 1094 G HA3 0.428 4.390 3.960 0.004 0.000 0.288 1094 G C -3.347 171.583 174.900 0.050 0.000 1.286 1094 G CA -1.186 43.948 45.100 0.055 0.000 0.865 1094 G HN 0.023 nan 8.290 nan 0.000 0.506 1095 P HA 0.382 nan 4.420 nan 0.000 0.266 1095 P C 0.995 178.308 177.300 0.023 0.000 1.195 1095 P CA 2.098 65.223 63.100 0.042 0.000 0.768 1095 P CB 1.032 32.758 31.700 0.043 0.000 0.838 1096 G N 2.462 111.273 108.800 0.017 0.000 2.254 1096 G HA2 -0.198 3.765 3.960 0.004 0.000 0.225 1096 G HA3 -0.198 3.765 3.960 0.004 0.000 0.225 1096 G C 0.189 175.068 174.900 -0.034 0.000 1.003 1096 G CA -0.539 44.562 45.100 0.001 0.000 0.622 1096 G HN 0.468 nan 8.290 nan 0.000 0.507 1097 I N 1.833 122.372 120.570 -0.051 0.000 2.662 1097 I HA 0.214 4.387 4.170 0.004 0.000 0.285 1097 I C 0.544 176.492 176.117 -0.282 0.000 1.161 1097 I CA -0.148 61.069 61.300 -0.138 0.000 1.415 1097 I CB 0.675 38.619 38.000 -0.094 0.000 1.385 1097 I HN 0.237 nan 8.210 nan 0.000 0.552 1098 L N 7.604 128.523 121.223 -0.506 0.000 2.257 1098 L HA 0.427 4.770 4.340 0.004 0.000 0.290 1098 L C 0.062 176.441 176.870 -0.817 0.000 1.044 1098 L CA 0.664 55.033 54.840 -0.786 0.000 0.810 1098 L CB 1.221 42.496 42.059 -1.307 0.000 1.193 1098 L HN 0.663 nan 8.230 nan 0.000 0.425 1102 N N 0.747 119.653 118.700 0.343 0.000 2.447 1102 N HA 0.748 5.491 4.740 0.004 0.000 0.271 1102 N C 0.069 175.649 175.510 0.117 0.000 1.226 1102 N CA -0.155 52.982 53.050 0.145 0.000 0.980 1102 N CB 1.418 39.929 38.487 0.040 0.000 1.206 1102 N HN 0.905 nan 8.380 nan 0.000 0.558 1103 A N -0.443 122.409 122.820 0.054 0.000 3.218 1103 A HA 0.728 5.050 4.320 0.004 0.000 0.321 1103 A C 0.592 178.188 177.584 0.019 0.000 1.012 1103 A CA -0.075 51.987 52.037 0.042 0.000 0.948 1103 A CB -1.303 17.715 19.000 0.029 0.000 1.050 1103 A HN 1.355 nan 8.150 nan 0.000 0.492 1104 G N 0.826 109.630 108.800 0.008 0.000 2.712 1104 G HA2 -0.013 3.950 3.960 0.004 0.000 0.683 1104 G HA3 -0.013 3.950 3.960 0.004 0.000 0.683 1104 G C -3.201 171.694 174.900 -0.009 0.000 1.320 1104 G CA -0.867 44.232 45.100 -0.003 0.000 0.847 1104 G HN 0.343 nan 8.290 nan 0.000 0.553 1105 P HA 0.177 nan 4.420 nan 0.000 0.266 1105 P C 0.412 177.713 177.300 0.002 0.000 1.195 1105 P CA 0.715 63.831 63.100 0.028 0.000 0.768 1105 P CB 0.197 31.926 31.700 0.047 0.000 0.838 1106 N N -0.497 118.190 118.700 -0.022 0.000 2.714 1106 N HA -0.151 4.592 4.740 0.004 0.000 0.250 1106 N C -0.113 175.357 175.510 -0.067 0.000 1.117 1106 N CA 1.633 54.648 53.050 -0.058 0.000 0.719 1106 N CB -2.120 36.356 38.487 -0.018 0.000 1.081 1106 N HN 0.573 nan 8.380 nan 0.000 0.557 1107 T N -3.123 111.384 114.554 -0.079 0.000 3.316 1107 T HA 0.216 4.568 4.350 0.004 0.000 0.253 1107 T C -0.044 174.600 174.700 -0.093 0.000 0.995 1107 T CA -0.687 61.380 62.100 -0.056 0.000 1.031 1107 T CB 0.151 69.010 68.868 -0.016 0.000 1.125 1107 T HN 0.001 nan 8.240 nan 0.000 0.539 1108 N N 1.105 119.651 118.700 -0.256 0.000 2.444 1108 N HA 0.457 5.200 4.740 0.004 0.000 0.271 1108 N C 0.726 176.195 175.510 -0.069 0.000 1.069 1108 N CA 0.004 52.842 53.050 -0.353 0.000 0.965 1108 N CB 1.892 39.743 38.487 -1.061 0.000 1.092 1108 N HN 0.607 nan 8.380 nan 0.000 0.476 1109 G N 0.662 109.521 108.800 0.097 0.000 2.560 1109 G HA2 0.026 3.988 3.960 0.004 0.000 0.212 1109 G HA3 0.026 3.988 3.960 0.004 0.000 0.212 1109 G C 0.729 175.785 174.900 0.260 0.000 2.038 1109 G CA 0.116 45.334 45.100 0.196 0.000 0.728 1109 G HN 0.526 nan 8.290 nan 0.000 0.784 1110 S N -1.022 114.796 115.700 0.196 0.000 2.628 1110 S HA 0.275 4.748 4.470 0.004 0.000 0.246 1110 S C 0.622 175.491 174.600 0.450 0.000 1.062 1110 S CA -0.132 58.265 58.200 0.328 0.000 1.028 1110 S CB 0.174 63.513 63.200 0.231 0.000 0.985 1110 S HN 0.371 nan 8.310 nan 0.000 0.551 1111 Q N 1.257 121.208 119.800 0.252 0.000 2.352 1111 Q HA 0.528 4.871 4.340 0.004 0.000 0.260 1111 Q C -0.763 175.443 176.000 0.343 0.000 0.976 1111 Q CA -0.060 55.855 55.803 0.187 0.000 0.881 1111 Q CB 0.565 29.359 28.738 0.093 0.000 1.235 1111 Q HN 0.654 nan 8.270 nan 0.000 0.419 1112 F N -0.186 119.954 119.950 0.316 0.000 2.715 1112 F HA 0.779 5.307 4.527 0.003 0.000 0.318 1112 F C -1.457 174.562 175.800 0.365 0.000 1.141 1112 F CA -1.777 56.430 58.000 0.345 0.000 0.950 1112 F CB 1.081 40.309 39.000 0.380 0.000 1.374 1112 F HN 0.398 nan 8.300 nan 0.000 0.477 1113 F N -0.159 120.016 119.950 0.375 0.000 2.591 1113 F HA 0.813 5.341 4.527 0.003 0.000 0.309 1113 F C -1.804 174.146 175.800 0.251 0.000 1.098 1113 F CA -1.952 56.171 58.000 0.205 0.000 0.937 1113 F CB 1.267 40.237 39.000 -0.050 0.000 1.250 1113 F HN 0.492 nan 8.300 nan 0.000 0.447 1114 I N 2.859 123.641 120.570 0.353 0.000 2.321 1114 I HA 0.327 4.499 4.170 0.004 0.000 0.291 1114 I C -0.474 175.720 176.117 0.129 0.000 0.998 1114 I CA -0.651 60.759 61.300 0.183 0.000 1.227 1114 I CB 1.223 39.413 38.000 0.317 0.000 1.368 1114 I HN 0.694 nan 8.210 nan 0.000 0.466 1115 C N 3.843 123.171 119.300 0.048 0.000 2.593 1115 C HA 0.201 4.663 4.460 0.004 0.000 0.409 1115 C C 1.684 176.709 174.990 0.059 0.000 1.304 1115 C CA -0.279 58.773 59.018 0.058 0.000 2.007 1115 C CB 0.146 27.923 27.740 0.063 0.000 2.614 1115 C HN 0.865 nan 8.230 nan 0.000 0.585 1116 T N -0.904 113.690 114.554 0.068 0.000 3.174 1116 T HA 0.574 4.927 4.350 0.004 0.000 0.269 1116 T C -0.052 174.710 174.700 0.103 0.000 1.017 1116 T CA 0.359 62.505 62.100 0.078 0.000 0.899 1116 T CB -0.026 68.889 68.868 0.078 0.000 1.077 1116 T HN 1.218 nan 8.240 nan 0.000 0.552 1117 A N 0.847 123.738 122.820 0.118 0.000 2.522 1117 A HA 0.594 4.916 4.320 0.004 0.000 0.291 1117 A C -1.250 176.411 177.584 0.129 0.000 1.039 1117 A CA -1.207 50.912 52.037 0.136 0.000 0.643 1117 A CB 0.562 19.675 19.000 0.188 0.000 1.310 1117 A HN 0.317 nan 8.150 nan 0.000 0.436 1118 K N 1.093 121.566 120.400 0.123 0.000 2.378 1118 K HA 0.363 4.685 4.320 0.004 0.000 0.288 1118 K C 0.099 176.727 176.600 0.046 0.000 1.057 1118 K CA 0.941 57.285 56.287 0.095 0.000 0.971 1118 K CB 0.106 32.666 32.500 0.101 0.000 0.975 1118 K HN 0.846 nan 8.250 nan 0.000 0.475 1119 T N 1.933 116.409 114.554 -0.130 0.000 3.390 1119 T HA 0.093 4.445 4.350 0.004 0.000 0.315 1119 T C 0.763 175.072 174.700 -0.653 0.000 1.799 1119 T CA -0.800 60.863 62.100 -0.727 0.000 1.553 1119 T CB 0.609 69.049 68.868 -0.714 0.000 1.002 1119 T HN 0.713 nan 8.240 nan 0.000 0.715 1120 E N 1.473 121.545 120.200 -0.214 0.000 2.333 1120 E HA -0.167 4.185 4.350 0.004 0.000 0.198 1120 E C 1.250 177.848 176.600 -0.004 0.000 1.007 1120 E CA 0.664 57.048 56.400 -0.026 0.000 0.845 1120 E CB -0.735 29.026 29.700 0.102 0.000 0.766 1120 E HN 0.981 nan 8.360 nan 0.000 0.507 1121 W N 0.878 122.189 121.300 0.017 0.000 2.825 1121 W HA 0.214 4.876 4.660 0.004 0.000 0.243 1121 W C 1.298 177.815 176.519 -0.005 0.000 1.293 1121 W CA 0.011 57.354 57.345 -0.003 0.000 1.403 1121 W CB -0.498 28.947 29.460 -0.026 0.000 1.134 1121 W HN -0.101 nan 8.180 nan 0.000 0.666 1122 L N 1.001 121.953 121.223 -0.451 0.000 2.607 1122 L HA 0.140 4.482 4.340 0.004 0.000 0.228 1122 L C 0.128 176.940 176.870 -0.097 0.000 1.123 1122 L CA -0.126 54.523 54.840 -0.319 0.000 0.890 1122 L CB -0.656 40.952 42.059 -0.752 0.000 1.103 1122 L HN -0.240 nan 8.230 nan 0.000 0.468 1123 D N 1.390 121.782 120.400 -0.013 0.000 2.401 1123 D HA 0.301 4.943 4.640 0.004 0.000 0.254 1123 D C 1.218 177.497 176.300 -0.035 0.000 1.192 1123 D CA 1.270 55.352 54.000 0.137 0.000 0.885 1123 D CB 1.231 42.110 40.800 0.132 0.000 1.147 1123 D HN 0.284 nan 8.370 nan 0.000 0.478 1124 G N 2.718 111.394 108.800 -0.207 0.000 2.213 1124 G HA2 -0.326 3.637 3.960 0.004 0.000 0.236 1124 G HA3 -0.326 3.637 3.960 0.004 0.000 0.236 1124 G C 1.073 175.293 174.900 -1.133 0.000 0.991 1124 G CA 0.163 44.840 45.100 -0.705 0.000 0.629 1124 G HN 0.508 nan 8.290 nan 0.000 0.517 1125 K N -0.272 119.827 120.400 -0.502 0.000 2.391 1125 K HA 0.247 4.569 4.320 0.004 0.000 0.197 1125 K C 0.192 176.657 176.600 -0.226 0.000 1.087 1125 K CA 0.039 56.125 56.287 -0.335 0.000 1.012 1125 K CB 0.548 32.985 32.500 -0.106 0.000 0.925 1125 K HN 0.499 nan 8.250 nan 0.000 0.547 1126 H N 0.482 119.737 119.070 0.308 0.000 2.759 1126 H HA 0.135 4.693 4.556 0.004 0.000 0.354 1126 H C -0.932 174.787 175.328 0.651 0.000 1.074 1126 H CA -0.989 55.382 56.048 0.538 0.000 1.226 1126 H CB 2.282 32.394 29.762 0.583 0.000 1.648 1126 H HN -0.142 nan 8.280 nan 0.000 0.529 1127 V N 2.099 122.343 119.914 0.551 0.000 2.397 1127 V HA 0.177 4.300 4.120 0.004 0.000 0.262 1127 V C 0.269 176.530 176.094 0.278 0.000 1.047 1127 V CA -0.483 61.999 62.300 0.304 0.000 1.003 1127 V CB -0.157 31.662 31.823 -0.008 0.000 1.037 1127 V HN 0.352 nan 8.190 nan 0.000 0.480 1128 V N 7.799 127.813 119.914 0.167 0.000 2.508 1128 V HA 0.301 4.424 4.120 0.004 0.000 0.281 1128 V C 0.707 176.935 176.094 0.222 0.000 1.041 1128 V CA 0.392 62.708 62.300 0.027 0.000 1.016 1128 V CB 0.482 32.184 31.823 -0.202 0.000 0.984 1128 V HN 1.075 nan 8.190 nan 0.000 0.478 1129 F N 1.835 121.723 119.950 -0.105 0.000 2.915 1129 F HA 0.794 5.323 4.527 0.004 0.000 0.347 1129 F C 0.483 176.030 175.800 -0.422 0.000 1.104 1129 F CA -0.196 57.749 58.000 -0.091 0.000 1.126 1129 F CB 0.025 38.960 39.000 -0.108 0.000 1.145 1129 F HN 0.557 nan 8.300 nan 0.000 0.541 1130 G N 0.550 108.600 108.800 -1.250 0.000 2.550 1130 G HA2 0.530 4.492 3.960 0.004 0.000 0.293 1130 G HA3 0.530 4.492 3.960 0.004 0.000 0.293 1130 G C -2.242 171.964 174.900 -1.156 0.000 1.402 1130 G CA -1.007 43.041 45.100 -1.753 0.000 0.784 1130 G HN 0.262 nan 8.290 nan 0.000 0.482 1131 K N -0.170 119.718 120.400 -0.854 0.000 2.557 1131 K HA 0.469 4.792 4.320 0.004 0.000 0.257 1131 K C -0.963 175.561 176.600 -0.127 0.000 0.933 1131 K CA -0.688 55.428 56.287 -0.285 0.000 0.820 1131 K CB 2.570 35.110 32.500 0.066 0.000 1.330 1131 K HN 0.406 nan 8.250 nan 0.000 0.432 1132 V N 5.703 125.596 119.914 -0.035 0.000 2.475 1132 V HA -0.054 4.069 4.120 0.004 0.000 0.292 1132 V C 1.036 177.052 176.094 -0.131 0.000 1.003 1132 V CA 0.730 62.955 62.300 -0.124 0.000 1.120 1132 V CB 0.582 32.327 31.823 -0.131 0.000 0.937 1132 V HN 0.812 nan 8.190 nan 0.000 0.476 1133 K N 3.395 123.693 120.400 -0.170 0.000 2.044 1133 K HA 0.137 4.459 4.320 0.004 0.000 0.204 1133 K C 0.396 176.925 176.600 -0.118 0.000 1.045 1133 K CA 0.711 56.932 56.287 -0.109 0.000 0.951 1133 K CB 0.255 32.698 32.500 -0.095 0.000 0.738 1133 K HN 0.652 nan 8.250 nan 0.000 0.443 1134 E N -0.311 119.787 120.200 -0.169 0.000 2.343 1134 E HA 0.414 4.766 4.350 0.004 0.000 0.270 1134 E C -0.154 176.337 176.600 -0.181 0.000 0.895 1134 E CA -0.434 55.879 56.400 -0.146 0.000 0.767 1134 E CB 2.141 31.762 29.700 -0.130 0.000 1.248 1134 E HN 0.314 nan 8.360 nan 0.000 0.440 1138 I N 1.450 122.005 120.570 -0.025 0.000 2.333 1138 I HA 0.072 4.244 4.170 0.004 0.000 0.246 1138 I C 2.222 178.323 176.117 -0.027 0.000 1.106 1138 I CA 0.739 62.025 61.300 -0.024 0.000 1.411 1138 I CB -0.823 37.157 38.000 -0.035 0.000 1.082 1138 I HN 0.001 nan 8.210 nan 0.000 0.420 1139 V N 0.612 120.506 119.914 -0.033 0.000 2.548 1139 V HA -0.157 3.965 4.120 0.004 0.000 0.249 1139 V C 2.337 178.432 176.094 0.002 0.000 1.055 1139 V CA 1.160 63.438 62.300 -0.036 0.000 1.065 1139 V CB -0.704 31.109 31.823 -0.017 0.000 0.681 1139 V HN 0.402 nan 8.190 nan 0.000 0.462 1140 E N 0.633 120.842 120.200 0.014 0.000 2.153 1140 E HA -0.056 4.297 4.350 0.004 0.000 0.194 1140 E C 1.357 177.993 176.600 0.059 0.000 0.988 1140 E CA 0.977 57.397 56.400 0.034 0.000 0.811 1140 E CB -0.079 29.637 29.700 0.026 0.000 0.746 1140 E HN 0.658 nan 8.360 nan 0.000 0.466 1144 R N 0.553 121.012 120.500 -0.067 0.000 2.355 1144 R HA -0.001 4.342 4.340 0.004 0.000 0.219 1144 R C 0.866 176.830 176.300 -0.561 0.000 1.107 1144 R CA 1.006 56.885 56.100 -0.368 0.000 1.021 1144 R CB -0.315 29.650 30.300 -0.560 0.000 0.852 1144 R HN 0.009 nan 8.270 nan 0.000 0.475 1145 F N -0.850 119.113 119.950 0.023 0.000 2.750 1145 F HA 0.375 4.905 4.527 0.005 0.000 0.297 1145 F C 0.838 176.662 175.800 0.040 0.000 1.138 1145 F CA -0.568 57.450 58.000 0.030 0.000 1.346 1145 F CB 1.096 40.112 39.000 0.027 0.000 0.965 1145 F HN -0.147 nan 8.300 nan 0.000 0.514 1146 G N 0.050 108.926 108.800 0.127 0.000 2.733 1146 G HA2 0.444 4.406 3.960 0.004 0.000 0.289 1146 G HA3 0.444 4.406 3.960 0.004 0.000 0.289 1146 G C -0.629 174.313 174.900 0.070 0.000 1.473 1146 G CA -0.640 44.527 45.100 0.112 0.000 1.123 1146 G HN 0.126 nan 8.290 nan 0.000 0.544 1147 S N 2.206 117.946 115.700 0.066 0.000 2.661 1147 S HA 0.378 4.851 4.470 0.004 0.000 0.265 1147 S C 1.557 176.189 174.600 0.053 0.000 1.225 1147 S CA -0.590 57.637 58.200 0.046 0.000 0.986 1147 S CB 1.514 64.739 63.200 0.042 0.000 1.008 1147 S HN 0.418 nan 8.310 nan 0.000 0.565 1148 R N 1.722 122.245 120.500 0.039 0.000 2.091 1148 R HA -0.142 4.200 4.340 0.004 0.000 0.238 1148 R C 1.962 178.289 176.300 0.045 0.000 1.136 1148 R CA 2.307 58.429 56.100 0.037 0.000 0.959 1148 R CB -1.752 28.558 30.300 0.018 0.000 0.856 1148 R HN 0.976 nan 8.270 nan 0.000 0.437 1149 N N -1.792 116.934 118.700 0.042 0.000 2.457 1149 N HA 0.008 4.750 4.740 0.004 0.000 0.180 1149 N C 1.082 176.631 175.510 0.065 0.000 1.050 1149 N CA 1.130 54.208 53.050 0.045 0.000 0.906 1149 N CB 0.282 38.791 38.487 0.036 0.000 0.968 1149 N HN 0.247 nan 8.380 nan 0.000 0.445 1150 G N 0.100 108.945 108.800 0.074 0.000 2.253 1150 G HA2 -0.302 3.661 3.960 0.004 0.000 0.209 1150 G HA3 -0.302 3.661 3.960 0.004 0.000 0.209 1150 G C -0.159 174.795 174.900 0.090 0.000 0.997 1150 G CA 0.001 45.153 45.100 0.088 0.000 0.640 1150 G HN 0.704 nan 8.290 nan 0.000 0.496 1151 K N 2.168 122.618 120.400 0.083 0.000 2.412 1151 K HA 0.507 4.830 4.320 0.004 0.000 0.284 1151 K C 0.662 177.319 176.600 0.096 0.000 1.046 1151 K CA 0.395 56.735 56.287 0.089 0.000 0.999 1151 K CB 0.473 33.017 32.500 0.073 0.000 0.941 1151 K HN 0.523 nan 8.250 nan 0.000 0.474 1152 T N 1.128 115.752 114.554 0.117 0.000 2.930 1152 T HA 0.034 4.386 4.350 0.004 0.000 0.306 1152 T C 0.770 175.548 174.700 0.130 0.000 1.045 1152 T CA -0.215 61.968 62.100 0.139 0.000 1.134 1152 T CB 1.040 70.006 68.868 0.163 0.000 0.961 1152 T HN 0.617 nan 8.240 nan 0.000 0.545 1153 S N 2.368 118.160 115.700 0.152 0.000 2.395 1153 S HA 0.122 4.594 4.470 0.004 0.000 0.225 1153 S C 0.588 175.290 174.600 0.170 0.000 1.027 1153 S CA 0.397 58.679 58.200 0.136 0.000 0.965 1153 S CB -0.176 63.091 63.200 0.111 0.000 0.812 1153 S HN 0.768 nan 8.310 nan 0.000 0.482 1154 K N 0.815 121.356 120.400 0.236 0.000 2.435 1154 K HA 0.389 4.711 4.320 0.004 0.000 0.251 1154 K C -1.096 175.568 176.600 0.108 0.000 0.954 1154 K CA -0.725 55.664 56.287 0.169 0.000 0.820 1154 K CB 1.964 34.584 32.500 0.198 0.000 1.292 1154 K HN -0.090 nan 8.250 nan 0.000 0.436 1155 K N 3.126 123.563 120.400 0.063 0.000 2.315 1155 K HA 0.121 4.444 4.320 0.004 0.000 0.291 1155 K C -0.464 176.159 176.600 0.038 0.000 1.074 1155 K CA -0.327 55.998 56.287 0.063 0.000 0.936 1155 K CB 0.261 32.793 32.500 0.053 0.000 1.049 1155 K HN 0.373 nan 8.250 nan 0.000 0.471 1156 I N 4.373 124.994 120.570 0.084 0.000 2.312 1156 I HA 0.150 4.322 4.170 0.004 0.000 0.291 1156 I C 0.296 176.539 176.117 0.209 0.000 1.031 1156 I CA -0.119 61.235 61.300 0.091 0.000 1.293 1156 I CB 0.840 38.901 38.000 0.103 0.000 1.403 1156 I HN 0.547 nan 8.210 nan 0.000 0.484 1157 T N 6.864 121.514 114.554 0.161 0.000 2.907 1157 T HA 0.566 4.918 4.350 0.004 0.000 0.292 1157 T C 0.380 175.184 174.700 0.174 0.000 1.043 1157 T CA -0.446 61.757 62.100 0.171 0.000 1.003 1157 T CB 2.057 70.979 68.868 0.091 0.000 1.084 1157 T HN 0.255 nan 8.240 nan 0.000 0.483 1158 I N 2.993 123.641 120.570 0.130 0.000 2.243 1158 I HA 0.196 4.368 4.170 0.004 0.000 0.297 1158 I C 1.634 177.779 176.117 0.047 0.000 1.161 1158 I CA -0.371 60.958 61.300 0.049 0.000 1.298 1158 I CB 0.326 38.212 38.000 -0.190 0.000 1.475 1158 I HN 0.833 nan 8.210 nan 0.000 0.561 1159 A N 4.338 127.207 122.820 0.083 0.000 1.883 1159 A HA -0.150 4.172 4.320 0.004 0.000 0.217 1159 A C 0.875 178.502 177.584 0.071 0.000 1.186 1159 A CA 1.596 53.676 52.037 0.071 0.000 0.624 1159 A CB -0.061 18.986 19.000 0.078 0.000 0.822 1159 A HN 0.613 nan 8.150 nan 0.000 0.444 1160 D N -2.990 117.476 120.400 0.109 0.000 2.753 1160 D HA 0.520 5.163 4.640 0.004 0.000 0.224 1160 D C -1.187 175.183 176.300 0.117 0.000 1.213 1160 D CA 0.223 54.290 54.000 0.111 0.000 0.833 1160 D CB 2.035 42.936 40.800 0.169 0.000 1.607 1160 D HN 0.539 nan 8.370 nan 0.000 0.463 1161 C N 0.557 119.827 119.300 -0.051 0.000 3.288 1161 C HA 1.112 5.574 4.460 0.004 0.000 0.318 1161 C C 0.146 174.792 174.990 -0.574 0.000 1.356 1161 C CA -0.277 58.571 59.018 -0.283 0.000 1.359 1161 C CB 1.263 29.096 27.740 0.154 0.000 1.688 1161 C HN 0.771 nan 8.230 nan 0.000 0.467 1162 G N 0.126 108.383 108.800 -0.906 0.000 2.315 1162 G HA2 0.480 4.443 3.960 0.004 0.000 0.294 1162 G HA3 0.480 4.443 3.960 0.004 0.000 0.294 1162 G C -2.349 172.367 174.900 -0.307 0.000 1.300 1162 G CA -0.445 44.353 45.100 -0.505 0.000 0.843 1162 G HN 1.125 nan 8.290 nan 0.000 0.527 1163 Q N -0.398 119.375 119.800 -0.045 0.000 2.290 1163 Q HA 0.639 4.981 4.340 0.004 0.000 0.259 1163 Q C 0.081 176.180 176.000 0.165 0.000 0.941 1163 Q CA -0.680 55.166 55.803 0.073 0.000 0.912 1163 Q CB 1.342 30.102 28.738 0.038 0.000 1.244 1163 Q HN 0.440 nan 8.270 nan 0.000 0.441 1164 L N 2.234 123.581 121.223 0.206 0.000 2.556 1164 L HA 0.405 4.748 4.340 0.004 0.000 0.226 1164 L C 0.686 177.607 176.870 0.085 0.000 1.089 1164 L CA 0.330 55.267 54.840 0.162 0.000 0.864 1164 L CB 0.483 42.635 42.059 0.155 0.000 1.067 1164 L HN 0.724 nan 8.230 nan 0.000 0.477 1165 E N 0.000 120.244 120.200 0.073 0.000 2.725 1165 E HA 0.000 4.352 4.350 0.004 0.000 0.291 1165 E CA 0.000 56.428 56.400 0.047 0.000 0.976 1165 E CB 0.000 29.721 29.700 0.036 0.000 0.812 1165 E HN 0.000 nan 8.360 nan 0.000 0.440