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 1bqq_1_T DATA FIRST_RESID 1001 DATA SEQUENCE cScSPVHPQQ AFcNADIVIR AKAVNKKEVD SGNDIYGNPI KRIQYEIKQI DATA SEQUENCE KMFKGPDQDI EFIYTAPAAA VcGVSLDIGG KKEYLIAGKA EGNGNMHITL DATA SEQUENCE cDFIVPWDTL SATQKKSLNH RYQMGcEcKI TRcPMIPcYI SSPDEcLWMD DATA SEQUENCE WVTEKNINGH QAKFFAcIKR SDGScAWYRG AAPP 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1001 c C 0.000 174.108 174.090 0.030 0.000 1.270 1001 c CA 0.000 56.344 56.329 0.025 0.000 1.963 1001 c CB 0.000 42.526 42.510 0.027 0.000 2.134 1002 S N 3.722 119.438 115.700 0.026 0.000 2.672 1002 S HA 0.795 5.263 4.470 -0.003 0.000 0.291 1002 S C -0.469 174.143 174.600 0.019 0.000 1.145 1002 S CA -0.619 57.600 58.200 0.032 0.000 1.013 1002 S CB 0.869 64.091 63.200 0.037 0.000 1.017 1002 S HN 0.921 nan 8.310 nan 0.000 0.487 1003 c N 1.495 120.101 118.600 0.010 0.000 2.345 1003 c HA 0.847 5.416 4.570 -0.003 0.000 0.370 1003 c C 0.912 174.971 174.090 -0.051 0.000 1.209 1003 c CA -0.701 55.617 56.329 -0.019 0.000 2.133 1003 c CB 1.488 43.979 42.510 -0.032 0.000 2.293 1003 c HN 0.902 nan 8.230 nan 0.000 0.544 1004 S N 1.221 116.880 115.700 -0.069 0.000 2.429 1004 S HA 0.470 4.938 4.470 -0.003 0.000 0.302 1004 S C -2.652 171.846 174.600 -0.170 0.000 1.115 1004 S CA -0.756 57.389 58.200 -0.091 0.000 1.095 1004 S CB 0.203 63.378 63.200 -0.042 0.000 0.987 1004 S HN 0.573 nan 8.310 nan 0.000 0.474 1005 P HA 0.181 nan 4.420 nan 0.000 0.273 1005 P C -0.829 176.458 177.300 -0.022 0.000 1.319 1005 P CA -0.321 62.525 63.100 -0.423 0.000 0.885 1005 P CB 0.307 31.221 31.700 -1.310 0.000 1.015 1006 V N 0.945 120.789 119.914 -0.116 0.000 2.769 1006 V HA 0.495 4.614 4.120 -0.003 0.000 0.312 1006 V C -0.101 175.617 176.094 -0.627 0.000 1.058 1006 V CA -1.148 60.983 62.300 -0.281 0.000 0.952 1006 V CB 1.576 33.270 31.823 -0.216 0.000 1.019 1006 V HN 0.447 nan 8.190 nan 0.000 0.445 1007 H N 4.982 123.345 119.070 -1.178 0.000 2.803 1007 H HA 0.328 4.882 4.556 -0.003 0.000 0.330 1007 H C -1.868 173.031 175.328 -0.716 0.000 1.057 1007 H CA -0.611 54.747 56.048 -1.149 0.000 1.458 1007 H CB 1.613 30.636 29.762 -1.233 0.000 1.470 1007 H HN 0.535 nan 8.280 nan 0.000 0.560 1008 P HA -0.330 nan 4.420 nan 0.000 0.222 1008 P C 1.332 178.223 177.300 -0.682 0.000 1.155 1008 P CA 1.887 64.350 63.100 -1.062 0.000 0.890 1008 P CB 0.125 31.230 31.700 -0.990 0.000 0.790 1009 Q N -0.961 118.543 119.800 -0.492 0.000 2.124 1009 Q HA -0.273 4.065 4.340 -0.003 0.000 0.202 1009 Q C 2.265 178.129 176.000 -0.226 0.000 0.977 1009 Q CA 1.550 57.011 55.803 -0.571 0.000 0.850 1009 Q CB -0.254 28.356 28.738 -0.213 0.000 0.901 1009 Q HN 0.134 nan 8.270 nan 0.000 0.429 1010 Q N -0.293 119.399 119.800 -0.179 0.000 2.187 1010 Q HA 0.006 4.344 4.340 -0.003 0.000 0.199 1010 Q C 1.694 177.643 176.000 -0.085 0.000 0.957 1010 Q CA 1.437 57.170 55.803 -0.117 0.000 0.857 1010 Q CB -0.229 28.423 28.738 -0.142 0.000 0.929 1010 Q HN 0.454 nan 8.270 nan 0.000 0.453 1011 A N -0.518 122.223 122.820 -0.133 0.000 1.930 1011 A HA -0.141 4.178 4.320 -0.003 0.000 0.217 1011 A C 1.938 179.541 177.584 0.032 0.000 1.175 1011 A CA 1.210 53.213 52.037 -0.057 0.000 0.627 1011 A CB -0.898 18.049 19.000 -0.089 0.000 0.815 1011 A HN 0.535 nan 8.150 nan 0.000 0.443 1012 F N 0.521 120.400 119.950 -0.119 0.000 2.102 1012 F HA -0.243 4.283 4.527 -0.003 0.000 0.298 1012 F C 2.354 178.144 175.800 -0.017 0.000 1.105 1012 F CA 1.953 59.925 58.000 -0.047 0.000 1.239 1012 F CB -0.434 38.445 39.000 -0.201 0.000 0.991 1012 F HN 0.295 nan 8.300 nan 0.000 0.474 1013 c N 0.349 119.047 118.600 0.163 0.000 2.448 1013 c HA -0.074 4.495 4.570 -0.003 0.000 0.280 1013 c C 2.311 176.401 174.090 0.000 0.000 1.398 1013 c CA 1.182 57.566 56.329 0.093 0.000 1.774 1013 c CB -1.755 40.810 42.510 0.091 0.000 1.888 1013 c HN 0.524 nan 8.230 nan 0.000 0.519 1014 N N 1.212 119.903 118.700 -0.015 0.000 2.305 1014 N HA 0.162 4.901 4.740 -0.003 0.000 0.179 1014 N C 0.802 176.292 175.510 -0.033 0.000 1.019 1014 N CA 0.735 53.773 53.050 -0.020 0.000 0.869 1014 N CB -0.307 38.171 38.487 -0.015 0.000 1.000 1014 N HN 0.402 nan 8.380 nan 0.000 0.431 1015 A N 0.792 123.584 122.820 -0.047 0.000 2.540 1015 A HA -0.026 4.293 4.320 -0.003 0.000 0.239 1015 A C 0.634 178.166 177.584 -0.087 0.000 1.061 1015 A CA 0.077 52.081 52.037 -0.054 0.000 0.758 1015 A CB 0.093 19.060 19.000 -0.056 0.000 0.991 1015 A HN 0.174 nan 8.150 nan 0.000 0.502 1016 D N 0.900 121.263 120.400 -0.062 0.000 2.123 1016 D HA 0.021 4.659 4.640 -0.003 0.000 0.200 1016 D C 0.264 176.514 176.300 -0.083 0.000 0.976 1016 D CA 1.556 55.517 54.000 -0.065 0.000 0.831 1016 D CB 0.032 40.800 40.800 -0.053 0.000 0.974 1016 D HN 0.579 nan 8.370 nan 0.000 0.469 1017 I N 0.781 121.304 120.570 -0.079 0.000 2.439 1017 I HA 0.175 4.344 4.170 -0.003 0.000 0.285 1017 I C -0.858 175.222 176.117 -0.062 0.000 1.021 1017 I CA -0.672 60.584 61.300 -0.072 0.000 1.091 1017 I CB 2.810 40.778 38.000 -0.052 0.000 1.242 1017 I HN -0.395 nan 8.210 nan 0.000 0.439 1018 V N 7.422 127.294 119.914 -0.069 0.000 2.398 1018 V HA 0.600 4.719 4.120 -0.003 0.000 0.286 1018 V C 0.036 176.220 176.094 0.151 0.000 1.026 1018 V CA -0.397 61.923 62.300 0.033 0.000 0.868 1018 V CB 1.514 33.301 31.823 -0.060 0.000 0.982 1018 V HN 0.634 nan 8.190 nan 0.000 0.443 1019 I N 1.987 122.672 120.570 0.192 0.000 3.263 1019 I HA 0.716 4.884 4.170 -0.003 0.000 0.314 1019 I C -0.935 175.302 176.117 0.200 0.000 1.269 1019 I CA -1.262 60.111 61.300 0.121 0.000 0.942 1019 I CB 2.514 40.502 38.000 -0.020 0.000 1.305 1019 I HN 0.558 nan 8.210 nan 0.000 0.474 1020 R N 2.279 122.809 120.500 0.050 0.000 2.513 1020 R HA 0.892 5.231 4.340 -0.003 0.000 0.301 1020 R C -1.431 174.799 176.300 -0.115 0.000 0.968 1020 R CA -0.227 55.864 56.100 -0.015 0.000 0.872 1020 R CB 1.930 32.090 30.300 -0.232 0.000 1.177 1020 R HN 1.052 nan 8.270 nan 0.000 0.444 1021 A N 3.455 126.241 122.820 -0.058 0.000 2.524 1021 A HA 0.651 4.970 4.320 -0.003 0.000 0.289 1021 A C -1.616 175.961 177.584 -0.012 0.000 1.248 1021 A CA -0.776 51.223 52.037 -0.063 0.000 0.712 1021 A CB 1.909 20.874 19.000 -0.059 0.000 1.312 1021 A HN 0.555 nan 8.150 nan 0.000 0.441 1022 K N -0.121 120.269 120.400 -0.018 0.000 2.469 1022 K HA 0.700 5.019 4.320 -0.003 0.000 0.254 1022 K C -1.108 175.503 176.600 0.019 0.000 0.939 1022 K CA -0.290 56.009 56.287 0.021 0.000 0.812 1022 K CB 2.177 34.663 32.500 -0.024 0.000 1.301 1022 K HN 1.096 nan 8.250 nan 0.000 0.433 1023 A N 3.294 126.153 122.820 0.065 0.000 2.289 1023 A HA 0.466 4.785 4.320 -0.003 0.000 0.298 1023 A C 0.357 177.964 177.584 0.038 0.000 1.208 1023 A CA -0.504 51.563 52.037 0.050 0.000 0.845 1023 A CB 0.622 19.679 19.000 0.095 0.000 1.125 1023 A HN 0.451 nan 8.150 nan 0.000 0.517 1024 V N 2.328 122.252 119.914 0.017 0.000 3.505 1024 V HA 0.111 4.230 4.120 -0.003 0.000 0.200 1024 V C 1.323 177.430 176.094 0.022 0.000 1.192 1024 V CA 0.771 63.072 62.300 0.003 0.000 1.397 1024 V CB -0.539 31.261 31.823 -0.039 0.000 1.403 1024 V HN 0.869 nan 8.190 nan 0.000 0.489 1025 N N 1.104 119.810 118.700 0.010 0.000 2.758 1025 N HA 0.032 4.771 4.740 -0.003 0.000 0.293 1025 N C 1.500 177.031 175.510 0.035 0.000 1.273 1025 N CA -0.109 52.954 53.050 0.021 0.000 1.022 1025 N CB -0.092 38.404 38.487 0.014 0.000 1.334 1025 N HN 0.385 nan 8.380 nan 0.000 0.519 1026 K N 0.499 120.952 120.400 0.088 0.000 2.189 1026 K HA -0.253 4.066 4.320 -0.003 0.000 0.207 1026 K C -0.172 176.401 176.600 -0.044 0.000 1.046 1026 K CA 1.263 57.657 56.287 0.178 0.000 0.928 1026 K CB -0.776 31.980 32.500 0.427 0.000 0.720 1026 K HN 0.462 nan 8.250 nan 0.000 0.458 1027 K N 1.857 122.253 120.400 -0.007 0.000 2.021 1027 K HA 0.163 4.482 4.320 -0.003 0.000 0.238 1027 K C -0.631 175.932 176.600 -0.062 0.000 1.149 1027 K CA 0.040 56.301 56.287 -0.042 0.000 1.105 1027 K CB 0.084 32.586 32.500 0.002 0.000 1.246 1027 K HN 0.074 nan 8.250 nan 0.000 0.307 1028 E N 1.731 121.856 120.200 -0.125 0.000 2.354 1028 E HA 0.255 4.604 4.350 -0.003 0.000 0.283 1028 E C -1.917 174.621 176.600 -0.104 0.000 0.938 1028 E CA -0.769 55.582 56.400 -0.082 0.000 0.777 1028 E CB 1.988 31.666 29.700 -0.036 0.000 1.222 1028 E HN 0.234 nan 8.360 nan 0.000 0.423 1029 V N 4.220 124.101 119.914 -0.054 0.000 2.604 1029 V HA 0.610 4.728 4.120 -0.003 0.000 0.305 1029 V C -0.960 175.129 176.094 -0.008 0.000 1.043 1029 V CA -0.779 61.501 62.300 -0.034 0.000 0.888 1029 V CB 1.899 33.706 31.823 -0.027 0.000 0.995 1029 V HN 0.746 nan 8.190 nan 0.000 0.429 1030 D N 2.161 122.568 120.400 0.012 0.000 2.649 1030 D HA 0.401 5.039 4.640 -0.003 0.000 0.249 1030 D C -0.143 176.157 176.300 0.000 0.000 1.112 1030 D CA -0.343 53.665 54.000 0.012 0.000 0.850 1030 D CB 2.216 43.037 40.800 0.035 0.000 1.399 1030 D HN 0.421 nan 8.370 nan 0.000 0.503 1031 S N 1.202 116.896 115.700 -0.009 0.000 2.625 1031 S HA 0.755 5.223 4.470 -0.003 0.000 0.262 1031 S C 0.612 175.197 174.600 -0.025 0.000 1.223 1031 S CA 0.757 58.949 58.200 -0.014 0.000 0.993 1031 S CB 0.895 64.089 63.200 -0.010 0.000 1.051 1031 S HN 0.882 nan 8.310 nan 0.000 0.562 1032 G N 0.491 109.278 108.800 -0.022 0.000 2.570 1032 G HA2 0.305 4.263 3.960 -0.003 0.000 0.072 1032 G HA3 0.305 4.263 3.960 -0.003 0.000 0.072 1032 G C -1.556 173.332 174.900 -0.021 0.000 1.030 1032 G CA -0.364 44.718 45.100 -0.029 0.000 1.277 1032 G HN 0.829 nan 8.290 nan 0.000 0.559 1033 N N 0.386 119.073 118.700 -0.022 0.000 3.186 1033 N HA 0.372 5.110 4.740 -0.003 0.000 0.230 1033 N C -1.704 173.795 175.510 -0.018 0.000 1.062 1033 N CA -0.508 52.535 53.050 -0.013 0.000 1.084 1033 N CB 2.190 40.671 38.487 -0.011 0.000 1.662 1033 N HN 0.359 nan 8.380 nan 0.000 0.627 1034 D N 0.620 121.016 120.400 -0.007 0.000 2.403 1034 D HA 0.214 4.853 4.640 -0.003 0.000 0.278 1034 D C 1.218 177.495 176.300 -0.038 0.000 1.230 1034 D CA -0.410 53.577 54.000 -0.021 0.000 1.062 1034 D CB 0.752 41.557 40.800 0.008 0.000 1.119 1034 D HN 0.486 nan 8.370 nan 0.000 0.557 1035 I N -0.779 119.732 120.570 -0.098 0.000 2.703 1035 I HA -0.157 4.012 4.170 -0.003 0.000 0.259 1035 I C 0.861 176.922 176.117 -0.093 0.000 1.151 1035 I CA 0.630 61.837 61.300 -0.156 0.000 1.470 1035 I CB 0.179 37.996 38.000 -0.306 0.000 1.112 1035 I HN 0.161 nan 8.210 nan 0.000 0.437 1036 Y N 1.607 121.901 120.300 -0.010 0.000 2.470 1036 Y HA 0.339 4.891 4.550 0.002 0.000 0.284 1036 Y C 1.508 177.402 175.900 -0.008 0.000 1.188 1036 Y CA -0.013 58.083 58.100 -0.008 0.000 1.269 1036 Y CB -0.056 38.400 38.460 -0.007 0.000 1.094 1036 Y HN 0.388 nan 8.280 nan 0.000 0.518 1037 G N 0.140 109.014 108.800 0.123 0.000 4.492 1037 G HA2 -0.301 3.658 3.960 -0.003 0.000 0.265 1037 G HA3 -0.301 3.658 3.960 -0.003 0.000 0.265 1037 G C -0.059 174.872 174.900 0.052 0.000 1.702 1037 G CA -0.402 44.739 45.100 0.069 0.000 1.266 1037 G HN 0.313 nan 8.290 nan 0.000 0.643 1038 N N 3.563 122.298 118.700 0.058 0.000 1.862 1038 N HA 0.013 4.752 4.740 -0.003 0.000 0.319 1038 N C -2.280 173.247 175.510 0.028 0.000 1.216 1038 N CA 0.877 53.951 53.050 0.041 0.000 0.806 1038 N CB -0.466 38.051 38.487 0.051 0.000 1.023 1038 N HN 0.598 nan 8.380 nan 0.000 0.495 1039 P HA 0.054 nan 4.420 nan 0.000 0.266 1039 P C 0.312 177.613 177.300 0.002 0.000 1.195 1039 P CA 0.204 63.306 63.100 0.003 0.000 0.768 1039 P CB 0.593 32.293 31.700 -0.000 0.000 0.838 1040 I N 2.866 123.429 120.570 -0.010 0.000 2.519 1040 I HA 0.131 4.299 4.170 -0.003 0.000 0.287 1040 I C 1.077 177.187 176.117 -0.011 0.000 1.047 1040 I CA -0.167 61.124 61.300 -0.014 0.000 1.381 1040 I CB 0.349 38.330 38.000 -0.032 0.000 1.417 1040 I HN 0.160 nan 8.210 nan 0.000 0.540 1041 K N 6.805 127.203 120.400 -0.003 0.000 2.265 1041 K HA 0.609 4.927 4.320 -0.003 0.000 0.267 1041 K C -0.785 175.822 176.600 0.011 0.000 0.994 1041 K CA -0.653 55.636 56.287 0.003 0.000 0.860 1041 K CB 1.533 34.038 32.500 0.008 0.000 1.099 1041 K HN 0.492 nan 8.250 nan 0.000 0.448 1042 R N 2.682 123.196 120.500 0.022 0.000 2.604 1042 R HA 0.391 4.730 4.340 -0.003 0.000 0.281 1042 R C -0.856 175.475 176.300 0.052 0.000 1.020 1042 R CA -0.971 55.165 56.100 0.060 0.000 0.899 1042 R CB 1.420 31.774 30.300 0.089 0.000 1.205 1042 R HN 0.409 nan 8.270 nan 0.000 0.450 1043 I N 2.620 123.196 120.570 0.011 0.000 2.395 1043 I HA 0.176 4.345 4.170 -0.003 0.000 0.289 1043 I C 0.236 176.235 176.117 -0.197 0.000 1.023 1043 I CA -0.044 61.164 61.300 -0.154 0.000 1.350 1043 I CB 1.163 38.992 38.000 -0.285 0.000 1.409 1043 I HN 0.568 nan 8.210 nan 0.000 0.507 1044 Q N 6.363 126.003 119.800 -0.267 0.000 2.357 1044 Q HA 0.350 4.688 4.340 -0.003 0.000 0.266 1044 Q C -1.744 174.086 176.000 -0.283 0.000 1.021 1044 Q CA -0.566 55.052 55.803 -0.308 0.000 0.784 1044 Q CB 1.034 29.643 28.738 -0.215 0.000 1.243 1044 Q HN 0.475 nan 8.270 nan 0.000 0.465 1045 Y N 1.343 121.601 120.300 -0.070 0.000 2.301 1045 Y HA 0.221 4.769 4.550 -0.003 0.000 0.325 1045 Y C 0.343 176.203 175.900 -0.067 0.000 1.203 1045 Y CA -0.468 57.601 58.100 -0.051 0.000 1.255 1045 Y CB 1.131 39.541 38.460 -0.083 0.000 1.232 1045 Y HN 0.501 nan 8.280 nan 0.000 0.501 1046 E N 4.488 124.704 120.200 0.025 0.000 2.070 1046 E HA 0.269 4.617 4.350 -0.003 0.000 0.261 1046 E C -0.982 175.518 176.600 -0.166 0.000 0.926 1046 E CA -0.477 55.790 56.400 -0.221 0.000 0.760 1046 E CB 0.413 30.000 29.700 -0.188 0.000 1.133 1046 E HN 0.669 nan 8.360 nan 0.000 0.420 1047 I N 0.600 121.050 120.570 -0.201 0.000 2.797 1047 I HA 0.492 4.661 4.170 -0.003 0.000 0.310 1047 I C -0.326 175.697 176.117 -0.157 0.000 0.990 1047 I CA -0.734 60.484 61.300 -0.137 0.000 1.228 1047 I CB 1.132 39.064 38.000 -0.113 0.000 1.406 1047 I HN 0.030 nan 8.210 nan 0.000 0.534 1048 K N 3.084 123.416 120.400 -0.112 0.000 2.592 1048 K HA 0.239 4.557 4.320 -0.003 0.000 0.212 1048 K C -0.798 175.738 176.600 -0.106 0.000 1.013 1048 K CA -0.426 55.795 56.287 -0.110 0.000 1.034 1048 K CB 0.760 33.206 32.500 -0.089 0.000 1.292 1048 K HN 0.691 nan 8.250 nan 0.000 0.521 1049 Q N 3.606 123.337 119.800 -0.115 0.000 2.269 1049 Q HA -0.044 4.294 4.340 -0.003 0.000 0.300 1049 Q C 0.234 176.148 176.000 -0.143 0.000 1.070 1049 Q CA 0.528 56.257 55.803 -0.124 0.000 0.957 1049 Q CB 0.534 29.200 28.738 -0.119 0.000 1.131 1049 Q HN 0.709 nan 8.270 nan 0.000 0.377 1050 I N 2.745 123.209 120.570 -0.177 0.000 2.512 1050 I HA 0.006 4.175 4.170 -0.003 0.000 0.247 1050 I C 0.314 176.285 176.117 -0.243 0.000 1.094 1050 I CA 0.741 61.916 61.300 -0.208 0.000 1.427 1050 I CB 0.175 38.018 38.000 -0.262 0.000 1.149 1050 I HN 0.476 nan 8.210 nan 0.000 0.438 1051 K N 0.569 120.774 120.400 -0.326 0.000 2.509 1051 K HA 0.511 4.829 4.320 -0.003 0.000 0.266 1051 K C -1.093 175.192 176.600 -0.524 0.000 0.987 1051 K CA -0.539 55.474 56.287 -0.457 0.000 0.868 1051 K CB 2.355 34.462 32.500 -0.655 0.000 1.421 1051 K HN -0.073 nan 8.250 nan 0.000 0.444 1052 M N 2.464 121.747 119.600 -0.529 0.000 1.999 1052 M HA 0.291 4.769 4.480 -0.003 0.000 0.299 1052 M C -0.706 175.390 176.300 -0.340 0.000 0.900 1052 M CA -0.430 54.657 55.300 -0.355 0.000 0.904 1052 M CB 0.311 32.806 32.600 -0.175 0.000 1.477 1052 M HN 0.477 nan 8.290 nan 0.000 0.403 1053 F N 2.153 122.165 119.950 0.103 0.000 2.171 1053 F HA 0.095 4.620 4.527 -0.003 0.000 0.300 1053 F C 1.104 177.001 175.800 0.161 0.000 1.090 1053 F CA 1.116 59.240 58.000 0.205 0.000 1.293 1053 F CB -0.069 39.163 39.000 0.387 0.000 1.013 1053 F HN 0.449 nan 8.300 nan 0.000 0.486 1054 K N -0.786 119.693 120.400 0.133 0.000 2.502 1054 K HA 0.535 4.854 4.320 -0.003 0.000 0.257 1054 K C -0.267 176.302 176.600 -0.052 0.000 0.938 1054 K CA 0.023 56.296 56.287 -0.023 0.000 0.819 1054 K CB 1.958 34.244 32.500 -0.356 0.000 1.333 1054 K HN 0.197 nan 8.250 nan 0.000 0.434 1055 G N 2.184 110.962 108.800 -0.037 0.000 2.422 1055 G HA2 -0.072 3.887 3.960 -0.003 0.000 0.607 1055 G HA3 -0.072 3.887 3.960 -0.003 0.000 0.607 1055 G C -2.985 171.903 174.900 -0.020 0.000 1.270 1055 G CA -0.980 44.098 45.100 -0.037 0.000 0.992 1055 G HN 0.519 nan 8.290 nan 0.000 0.499 1056 P HA 0.494 nan 4.420 nan 0.000 0.284 1056 P C -0.921 176.365 177.300 -0.024 0.000 1.287 1056 P CA -0.451 62.639 63.100 -0.017 0.000 0.824 1056 P CB 0.322 32.013 31.700 -0.014 0.000 1.180 1057 D N -0.160 120.226 120.400 -0.022 0.000 2.417 1057 D HA 0.257 4.895 4.640 -0.003 0.000 0.250 1057 D C -0.146 176.138 176.300 -0.028 0.000 1.166 1057 D CA 0.067 54.050 54.000 -0.029 0.000 0.881 1057 D CB 0.448 41.234 40.800 -0.024 0.000 1.164 1057 D HN 0.269 nan 8.370 nan 0.000 0.467 1058 Q N 0.218 119.996 119.800 -0.036 0.000 2.832 1058 Q HA 0.318 4.657 4.340 -0.003 0.000 0.322 1058 Q C -1.799 174.177 176.000 -0.040 0.000 0.842 1058 Q CA -0.917 54.867 55.803 -0.030 0.000 0.780 1058 Q CB 1.766 30.489 28.738 -0.025 0.000 1.411 1058 Q HN 0.570 nan 8.270 nan 0.000 0.490 1059 D N 0.766 121.147 120.400 -0.032 0.000 2.404 1059 D HA 0.344 4.982 4.640 -0.003 0.000 0.267 1059 D C -1.294 174.981 176.300 -0.042 0.000 1.194 1059 D CA -0.163 53.810 54.000 -0.045 0.000 0.910 1059 D CB 0.365 41.144 40.800 -0.036 0.000 1.090 1059 D HN 0.356 nan 8.370 nan 0.000 0.511 1060 I N 3.132 123.668 120.570 -0.057 0.000 2.269 1060 I HA 0.184 4.352 4.170 -0.003 0.000 0.293 1060 I C 0.644 176.693 176.117 -0.113 0.000 1.106 1060 I CA -0.027 61.244 61.300 -0.049 0.000 1.248 1060 I CB 0.923 38.899 38.000 -0.041 0.000 1.444 1060 I HN 0.385 nan 8.210 nan 0.000 0.497 1061 E N 5.844 125.931 120.200 -0.188 0.000 2.685 1061 E HA 0.255 4.604 4.350 -0.003 0.000 0.208 1061 E C -1.203 174.927 176.600 -0.783 0.000 0.996 1061 E CA -0.102 56.050 56.400 -0.413 0.000 1.054 1061 E CB 0.632 30.063 29.700 -0.449 0.000 1.075 1061 E HN 0.348 nan 8.360 nan 0.000 0.460 1062 F N 1.006 120.907 119.950 -0.081 0.000 2.630 1062 F HA 0.374 4.900 4.527 -0.003 0.000 0.325 1062 F C -0.522 175.175 175.800 -0.172 0.000 1.184 1062 F CA -0.843 57.051 58.000 -0.178 0.000 1.011 1062 F CB 1.284 40.155 39.000 -0.214 0.000 1.268 1062 F HN -0.130 nan 8.300 nan 0.000 0.480 1063 I N 3.890 124.472 120.570 0.018 0.000 2.436 1063 I HA 0.299 4.467 4.170 -0.003 0.000 0.289 1063 I C -1.223 174.927 176.117 0.056 0.000 1.010 1063 I CA -0.841 60.504 61.300 0.075 0.000 1.098 1063 I CB 1.796 39.847 38.000 0.085 0.000 1.266 1063 I HN 0.479 nan 8.210 nan 0.000 0.434 1064 Y N 3.815 124.248 120.300 0.221 0.000 2.369 1064 Y HA 0.421 4.969 4.550 -0.003 0.000 0.337 1064 Y C 0.735 176.750 175.900 0.191 0.000 0.961 1064 Y CA -0.227 57.981 58.100 0.180 0.000 1.186 1064 Y CB 1.854 40.391 38.460 0.129 0.000 1.139 1064 Y HN 0.476 nan 8.280 nan 0.000 0.494 1065 T N 1.904 116.650 114.554 0.320 0.000 2.910 1065 T HA 0.833 5.182 4.350 -0.003 0.000 0.287 1065 T C -0.561 174.231 174.700 0.154 0.000 1.050 1065 T CA -0.670 61.574 62.100 0.240 0.000 1.011 1065 T CB 0.873 69.918 68.868 0.293 0.000 1.195 1065 T HN 0.680 nan 8.240 nan 0.000 0.540 1066 A N 2.221 125.105 122.820 0.106 0.000 2.340 1066 A HA 0.572 4.890 4.320 -0.003 0.000 0.268 1066 A C -1.811 175.813 177.584 0.067 0.000 1.100 1066 A CA -1.230 50.846 52.037 0.066 0.000 0.803 1066 A CB 0.118 19.142 19.000 0.040 0.000 1.043 1066 A HN 0.642 nan 8.150 nan 0.000 0.488 1067 P HA 0.003 nan 4.420 nan 0.000 0.217 1067 P C 0.344 177.670 177.300 0.043 0.000 1.151 1067 P CA 1.720 64.843 63.100 0.038 0.000 0.828 1067 P CB 0.210 31.924 31.700 0.023 0.000 0.788 1068 A N -0.844 122.000 122.820 0.039 0.000 2.312 1068 A HA 0.618 4.936 4.320 -0.003 0.000 0.328 1068 A C 1.386 178.995 177.584 0.042 0.000 1.158 1068 A CA 0.024 52.084 52.037 0.039 0.000 0.821 1068 A CB 0.837 19.856 19.000 0.032 0.000 1.170 1068 A HN 0.073 nan 8.150 nan 0.000 0.490 1069 A N 1.577 124.423 122.820 0.043 0.000 2.019 1069 A HA 0.178 4.497 4.320 -0.003 0.000 0.219 1069 A C 2.232 179.839 177.584 0.039 0.000 1.164 1069 A CA 2.224 54.288 52.037 0.044 0.000 0.644 1069 A CB -0.812 18.215 19.000 0.045 0.000 0.805 1069 A HN 1.607 nan 8.150 nan 0.000 0.449 1070 A N -0.290 122.551 122.820 0.035 0.000 1.858 1070 A HA -0.045 4.274 4.320 -0.003 0.000 0.216 1070 A C 1.961 179.560 177.584 0.026 0.000 1.190 1070 A CA 1.811 53.867 52.037 0.030 0.000 0.617 1070 A CB -0.995 18.022 19.000 0.029 0.000 0.827 1070 A HN 0.577 nan 8.150 nan 0.000 0.443 1071 V N -2.073 117.856 119.914 0.025 0.000 3.444 1071 V HA -0.091 4.027 4.120 -0.003 0.000 0.271 1071 V C 1.313 177.417 176.094 0.017 0.000 1.188 1071 V CA 0.824 63.135 62.300 0.018 0.000 1.168 1071 V CB -1.548 30.286 31.823 0.017 0.000 0.810 1071 V HN 0.721 nan 8.190 nan 0.000 0.500 1072 c N -1.352 117.264 118.600 0.026 0.000 5.724 1072 c HA -0.118 4.450 4.570 -0.003 0.000 0.211 1072 c C 1.689 175.804 174.090 0.042 0.000 1.181 1072 c CA -0.571 55.776 56.329 0.030 0.000 1.117 1072 c CB -1.843 40.678 42.510 0.019 0.000 2.131 1072 c HN 0.787 nan 8.230 nan 0.000 0.648 1073 G N 0.504 109.333 108.800 0.048 0.000 2.583 1073 G HA2 0.327 4.285 3.960 -0.003 0.000 0.230 1073 G HA3 0.327 4.285 3.960 -0.003 0.000 0.230 1073 G C -0.404 174.541 174.900 0.076 0.000 1.249 1073 G CA 0.871 46.013 45.100 0.069 0.000 0.857 1073 G HN 1.022 nan 8.290 nan 0.000 0.569 1074 V N 1.257 121.232 119.914 0.102 0.000 2.419 1074 V HA 0.434 4.552 4.120 -0.003 0.000 0.287 1074 V C 0.126 176.304 176.094 0.140 0.000 1.017 1074 V CA -0.688 61.658 62.300 0.075 0.000 0.844 1074 V CB 1.406 33.238 31.823 0.014 0.000 1.011 1074 V HN 0.827 nan 8.190 nan 0.000 0.429 1075 S N 5.037 120.814 115.700 0.129 0.000 2.475 1075 S HA 0.747 5.216 4.470 -0.003 0.000 0.298 1075 S C -0.379 174.278 174.600 0.095 0.000 1.119 1075 S CA -0.558 57.763 58.200 0.203 0.000 1.085 1075 S CB 0.858 64.146 63.200 0.148 0.000 1.028 1075 S HN 0.573 nan 8.310 nan 0.000 0.489 1076 L N 3.909 125.189 121.223 0.094 0.000 2.371 1076 L HA 0.303 4.641 4.340 -0.003 0.000 0.272 1076 L C 0.591 177.534 176.870 0.121 0.000 1.124 1076 L CA -0.861 53.996 54.840 0.029 0.000 0.816 1076 L CB 0.535 42.550 42.059 -0.072 0.000 1.129 1076 L HN 0.743 nan 8.230 nan 0.000 0.448 1077 D N 1.383 121.871 120.400 0.147 0.000 2.223 1077 D HA -0.115 4.523 4.640 -0.003 0.000 0.250 1077 D C 0.914 177.277 176.300 0.106 0.000 1.287 1077 D CA -0.306 53.768 54.000 0.124 0.000 0.977 1077 D CB 0.591 41.467 40.800 0.126 0.000 1.177 1077 D HN 0.428 nan 8.370 nan 0.000 0.536 1078 I N -0.668 119.949 120.570 0.078 0.000 3.334 1078 I HA 0.167 4.336 4.170 -0.003 0.000 0.282 1078 I C 0.848 176.996 176.117 0.053 0.000 1.313 1078 I CA 0.293 61.629 61.300 0.059 0.000 1.396 1078 I CB -0.866 37.161 38.000 0.044 0.000 1.054 1078 I HN 0.433 nan 8.210 nan 0.000 0.495 1079 G N -0.394 108.444 108.800 0.064 0.000 2.467 1079 G HA2 0.458 4.416 3.960 -0.003 0.000 0.257 1079 G HA3 0.458 4.416 3.960 -0.003 0.000 0.257 1079 G C 0.501 175.433 174.900 0.053 0.000 1.227 1079 G CA -0.007 45.114 45.100 0.035 0.000 0.835 1079 G HN 0.369 nan 8.290 nan 0.000 0.556 1080 G N 0.577 109.391 108.800 0.024 0.000 2.968 1080 G HA2 0.136 4.094 3.960 -0.003 0.000 0.206 1080 G HA3 0.136 4.094 3.960 -0.003 0.000 0.206 1080 G C 1.355 176.271 174.900 0.026 0.000 2.051 1080 G CA 0.245 45.365 45.100 0.033 0.000 0.773 1080 G HN 0.708 nan 8.290 nan 0.000 0.741 1081 K N 1.060 121.463 120.400 0.005 0.000 2.589 1081 K HA 0.022 4.341 4.320 -0.003 0.000 0.195 1081 K C 0.181 176.765 176.600 -0.027 0.000 1.040 1081 K CA 0.379 56.663 56.287 -0.005 0.000 0.950 1081 K CB -0.128 32.365 32.500 -0.012 0.000 0.781 1081 K HN -0.095 nan 8.250 nan 0.000 0.486 1082 K N 2.304 122.669 120.400 -0.059 0.000 2.600 1082 K HA -0.105 4.213 4.320 -0.003 0.000 0.280 1082 K C -0.344 176.163 176.600 -0.155 0.000 0.971 1082 K CA 0.997 57.180 56.287 -0.173 0.000 1.053 1082 K CB 0.160 32.431 32.500 -0.381 0.000 0.856 1082 K HN 0.369 nan 8.250 nan 0.000 0.495 1083 E N 2.177 122.276 120.200 -0.167 0.000 2.158 1083 E HA 0.387 4.736 4.350 -0.003 0.000 0.271 1083 E C -0.764 175.805 176.600 -0.053 0.000 0.911 1083 E CA -0.490 55.868 56.400 -0.070 0.000 0.767 1083 E CB 0.562 30.211 29.700 -0.085 0.000 1.120 1083 E HN 0.304 nan 8.360 nan 0.000 0.405 1084 Y N 1.034 121.362 120.300 0.046 0.000 2.730 1084 Y HA 0.634 5.183 4.550 -0.002 0.000 0.325 1084 Y C -0.697 175.280 175.900 0.129 0.000 1.132 1084 Y CA -1.500 56.644 58.100 0.074 0.000 1.206 1084 Y CB 1.159 39.608 38.460 -0.018 0.000 1.390 1084 Y HN 0.473 nan 8.280 nan 0.000 0.555 1085 L N 1.762 123.156 121.223 0.285 0.000 2.385 1085 L HA 0.693 5.031 4.340 -0.003 0.000 0.273 1085 L C -1.678 175.201 176.870 0.016 0.000 0.990 1085 L CA -0.441 54.515 54.840 0.193 0.000 0.821 1085 L CB 1.147 43.252 42.059 0.076 0.000 1.279 1085 L HN 0.455 nan 8.230 nan 0.000 0.412 1086 I N 5.128 125.721 120.570 0.039 0.000 2.439 1086 I HA 0.689 4.857 4.170 -0.003 0.000 0.285 1086 I C -0.427 175.704 176.117 0.023 0.000 1.021 1086 I CA -0.661 60.629 61.300 -0.017 0.000 1.091 1086 I CB 1.917 39.893 38.000 -0.040 0.000 1.242 1086 I HN 0.761 nan 8.210 nan 0.000 0.439 1087 A N 4.814 127.650 122.820 0.028 0.000 2.291 1087 A HA 0.948 5.267 4.320 -0.003 0.000 0.311 1087 A C -0.026 177.587 177.584 0.048 0.000 1.224 1087 A CA -0.316 51.762 52.037 0.068 0.000 0.821 1087 A CB 1.075 20.190 19.000 0.191 0.000 1.172 1087 A HN 0.891 nan 8.150 nan 0.000 0.494 1088 G N 1.275 110.082 108.800 0.011 0.000 2.706 1088 G HA2 0.537 4.495 3.960 -0.003 0.000 0.307 1088 G HA3 0.537 4.495 3.960 -0.003 0.000 0.307 1088 G C -1.494 173.396 174.900 -0.017 0.000 1.307 1088 G CA -0.731 44.377 45.100 0.014 0.000 0.790 1088 G HN 0.432 nan 8.290 nan 0.000 0.503 1089 K N 0.765 121.152 120.400 -0.021 0.000 2.227 1089 K HA 0.641 4.959 4.320 -0.003 0.000 0.280 1089 K C 0.461 176.898 176.600 -0.272 0.000 1.041 1089 K CA -0.296 55.934 56.287 -0.095 0.000 0.905 1089 K CB 1.334 33.862 32.500 0.047 0.000 1.068 1089 K HN 0.735 nan 8.250 nan 0.000 0.470 1090 A N 2.546 125.257 122.820 -0.182 0.000 2.445 1090 A HA 0.088 4.406 4.320 -0.003 0.000 0.242 1090 A C 0.970 178.403 177.584 -0.251 0.000 1.075 1090 A CA 0.180 52.118 52.037 -0.165 0.000 0.777 1090 A CB 0.362 19.313 19.000 -0.083 0.000 1.013 1090 A HN 0.795 nan 8.150 nan 0.000 0.493 1091 E N 1.428 121.527 120.200 -0.169 0.000 2.406 1091 E HA 0.388 4.737 4.350 -0.003 0.000 0.200 1091 E C 1.143 177.732 176.600 -0.019 0.000 1.034 1091 E CA 0.918 57.255 56.400 -0.106 0.000 1.057 1091 E CB -0.257 29.436 29.700 -0.011 0.000 1.751 1091 E HN 0.778 nan 8.360 nan 0.000 0.525 1092 G N -0.539 108.276 108.800 0.024 0.000 2.641 1092 G HA2 0.159 4.117 3.960 -0.003 0.000 0.239 1092 G HA3 0.159 4.117 3.960 -0.003 0.000 0.239 1092 G C -0.007 174.908 174.900 0.024 0.000 1.402 1092 G CA -0.105 45.012 45.100 0.029 0.000 1.046 1092 G HN 0.294 nan 8.290 nan 0.000 0.565 1093 N N -0.682 118.036 118.700 0.030 0.000 2.322 1093 N HA 0.274 5.013 4.740 -0.003 0.000 0.194 1093 N C 0.829 176.357 175.510 0.030 0.000 1.126 1093 N CA 0.542 53.605 53.050 0.022 0.000 0.845 1093 N CB 0.872 39.368 38.487 0.016 0.000 0.976 1093 N HN 0.504 nan 8.380 nan 0.000 0.475 1094 G N -0.221 108.614 108.800 0.057 0.000 4.956 1094 G HA2 0.101 4.060 3.960 -0.003 0.000 0.263 1094 G HA3 0.101 4.060 3.960 -0.003 0.000 0.263 1094 G C -0.499 174.461 174.900 0.101 0.000 0.958 1094 G CA -0.392 44.746 45.100 0.064 0.000 0.749 1094 G HN 0.380 nan 8.290 nan 0.000 0.356 1095 N N -0.599 118.164 118.700 0.105 0.000 3.179 1095 N HA 0.704 5.443 4.740 -0.003 0.000 0.250 1095 N C -0.642 174.922 175.510 0.091 0.000 1.507 1095 N CA -0.915 52.221 53.050 0.143 0.000 0.883 1095 N CB 1.005 39.673 38.487 0.302 0.000 1.435 1095 N HN 0.183 nan 8.380 nan 0.000 0.532 1096 M N -2.044 117.623 119.600 0.112 0.000 2.773 1096 M HA 0.461 4.939 4.480 -0.003 0.000 0.270 1096 M C -1.763 174.608 176.300 0.119 0.000 1.238 1096 M CA -0.847 54.455 55.300 0.004 0.000 0.832 1096 M CB 2.442 35.004 32.600 -0.063 0.000 1.672 1096 M HN 0.735 nan 8.290 nan 0.000 0.480 1097 H N 0.093 119.262 119.070 0.165 0.000 2.499 1097 H HA 0.863 5.418 4.556 -0.002 0.000 0.340 1097 H C -1.849 173.542 175.328 0.105 0.000 1.148 1097 H CA -0.798 55.355 56.048 0.176 0.000 1.215 1097 H CB 2.545 32.387 29.762 0.133 0.000 1.529 1097 H HN 0.606 nan 8.280 nan 0.000 0.510 1098 I N 0.772 121.511 120.570 0.282 0.000 3.002 1098 I HA 0.377 4.546 4.170 -0.003 0.000 0.310 1098 I C -0.212 175.985 176.117 0.135 0.000 1.087 1098 I CA -0.329 61.072 61.300 0.167 0.000 1.017 1098 I CB 2.677 40.713 38.000 0.060 0.000 1.226 1098 I HN 0.866 nan 8.210 nan 0.000 0.443 1099 T N 3.026 117.634 114.554 0.090 0.000 2.864 1099 T HA 0.323 4.672 4.350 -0.003 0.000 0.299 1099 T C 0.586 175.314 174.700 0.047 0.000 1.166 1099 T CA -0.488 61.651 62.100 0.064 0.000 1.007 1099 T CB 1.033 69.933 68.868 0.054 0.000 1.219 1099 T HN 0.570 nan 8.240 nan 0.000 0.506 1100 L N 1.612 122.861 121.223 0.043 0.000 2.189 1100 L HA -0.024 4.314 4.340 -0.003 0.000 0.214 1100 L C 1.923 178.817 176.870 0.041 0.000 1.097 1100 L CA 1.778 56.642 54.840 0.041 0.000 0.764 1100 L CB -0.129 41.954 42.059 0.041 0.000 0.900 1100 L HN 0.767 nan 8.230 nan 0.000 0.436 1101 c N -0.316 118.306 118.600 0.037 0.000 2.626 1101 c HA 0.130 4.699 4.570 -0.003 0.000 0.266 1101 c C 0.685 174.802 174.090 0.045 0.000 1.317 1101 c CA -0.957 55.389 56.329 0.028 0.000 1.716 1101 c CB -1.286 41.232 42.510 0.013 0.000 1.819 1101 c HN 0.393 nan 8.230 nan 0.000 0.578 1102 D N 0.439 120.879 120.400 0.066 0.000 2.312 1102 D HA 0.130 4.768 4.640 -0.003 0.000 0.248 1102 D C -0.320 176.080 176.300 0.168 0.000 1.086 1102 D CA -0.264 53.795 54.000 0.099 0.000 0.948 1102 D CB 0.625 41.474 40.800 0.081 0.000 1.162 1102 D HN 0.104 nan 8.370 nan 0.000 0.446 1103 F N 2.103 122.053 119.950 -0.000 0.000 2.600 1103 F HA 0.258 4.784 4.527 -0.003 0.000 0.345 1103 F C -0.354 175.471 175.800 0.042 0.000 1.271 1103 F CA -0.724 57.282 58.000 0.010 0.000 1.138 1103 F CB -0.765 38.235 39.000 0.001 0.000 1.449 1103 F HN 0.112 nan 8.300 nan 0.000 0.645 1104 I N 7.158 127.737 120.570 0.015 0.000 2.466 1104 I HA 0.289 4.457 4.170 -0.003 0.000 0.279 1104 I C -1.032 175.087 176.117 0.004 0.000 1.033 1104 I CA -0.813 60.444 61.300 -0.072 0.000 1.123 1104 I CB 1.314 39.271 38.000 -0.071 0.000 1.237 1104 I HN 0.253 nan 8.210 nan 0.000 0.460 1105 V N 3.642 123.528 119.914 -0.047 0.000 2.735 1105 V HA 0.682 4.801 4.120 -0.003 0.000 0.310 1105 V C -2.871 173.298 176.094 0.125 0.000 1.061 1105 V CA -2.842 59.491 62.300 0.055 0.000 0.913 1105 V CB 1.775 33.586 31.823 -0.020 0.000 1.005 1105 V HN 0.324 nan 8.190 nan 0.000 0.428 1106 P HA 0.021 nan 4.420 nan 0.000 0.265 1106 P C 0.790 178.102 177.300 0.020 0.000 1.222 1106 P CA 0.106 63.143 63.100 -0.105 0.000 0.767 1106 P CB 0.272 31.847 31.700 -0.208 0.000 0.801 1107 W N 4.430 125.662 121.300 -0.114 0.000 2.256 1107 W HA -0.337 4.321 4.660 -0.003 0.000 0.311 1107 W C 1.223 177.707 176.519 -0.058 0.000 1.258 1107 W CA 2.054 59.361 57.345 -0.064 0.000 1.269 1107 W CB -0.226 29.210 29.460 -0.040 0.000 1.134 1107 W HN 0.421 nan 8.180 nan 0.000 0.518 1108 D N -0.318 120.109 120.400 0.045 0.000 2.144 1108 D HA -0.168 4.471 4.640 -0.003 0.000 0.199 1108 D C 2.045 178.296 176.300 -0.083 0.000 0.984 1108 D CA 2.453 56.438 54.000 -0.025 0.000 0.834 1108 D CB -0.329 40.466 40.800 -0.009 0.000 0.955 1108 D HN 0.226 nan 8.370 nan 0.000 0.465 1109 T N -1.636 112.873 114.554 -0.075 0.000 3.169 1109 T HA 0.106 4.454 4.350 -0.003 0.000 0.250 1109 T C 0.758 175.404 174.700 -0.090 0.000 1.111 1109 T CA -0.525 61.538 62.100 -0.062 0.000 1.010 1109 T CB -0.049 68.804 68.868 -0.025 0.000 0.984 1109 T HN -0.119 nan 8.240 nan 0.000 0.537 1110 L N 3.692 124.809 121.223 -0.177 0.000 2.319 1110 L HA 0.408 4.747 4.340 -0.003 0.000 0.280 1110 L C 0.684 177.430 176.870 -0.207 0.000 1.099 1110 L CA -0.298 54.411 54.840 -0.218 0.000 0.828 1110 L CB 0.909 42.715 42.059 -0.422 0.000 1.150 1110 L HN 0.420 nan 8.230 nan 0.000 0.442 1111 S N 3.745 119.367 115.700 -0.130 0.000 2.558 1111 S HA 0.164 4.632 4.470 -0.003 0.000 0.288 1111 S C 1.517 176.043 174.600 -0.124 0.000 1.318 1111 S CA 0.003 58.158 58.200 -0.075 0.000 1.056 1111 S CB 0.832 64.012 63.200 -0.032 0.000 0.853 1111 S HN 0.839 nan 8.310 nan 0.000 0.505 1112 A N 4.030 126.793 122.820 -0.096 0.000 1.986 1112 A HA -0.072 4.246 4.320 -0.003 0.000 0.220 1112 A C 2.254 179.752 177.584 -0.144 0.000 1.171 1112 A CA 2.282 54.239 52.037 -0.134 0.000 0.640 1112 A CB -1.701 17.238 19.000 -0.100 0.000 0.811 1112 A HN 0.958 nan 8.150 nan 0.000 0.451 1113 T N -0.112 114.388 114.554 -0.090 0.000 2.904 1113 T HA -0.133 4.215 4.350 -0.003 0.000 0.267 1113 T C 1.983 176.575 174.700 -0.181 0.000 1.059 1113 T CA 1.501 63.536 62.100 -0.109 0.000 1.137 1113 T CB -0.219 68.630 68.868 -0.031 0.000 0.879 1113 T HN 0.669 nan 8.240 nan 0.000 0.467 1114 Q N 1.078 120.782 119.800 -0.161 0.000 2.084 1114 Q HA -0.130 4.209 4.340 -0.003 0.000 0.202 1114 Q C 2.488 178.295 176.000 -0.322 0.000 0.978 1114 Q CA 1.237 56.935 55.803 -0.174 0.000 0.844 1114 Q CB -0.267 28.437 28.738 -0.057 0.000 0.898 1114 Q HN 0.561 nan 8.270 nan 0.000 0.426 1115 K N 1.876 122.067 120.400 -0.348 0.000 2.009 1115 K HA -0.209 4.109 4.320 -0.003 0.000 0.210 1115 K C 1.865 178.266 176.600 -0.331 0.000 1.049 1115 K CA 1.775 57.811 56.287 -0.419 0.000 0.929 1115 K CB -0.312 31.931 32.500 -0.428 0.000 0.714 1115 K HN 0.066 nan 8.250 nan 0.000 0.440 1116 K N 0.497 120.718 120.400 -0.300 0.000 2.551 1116 K HA 0.058 4.377 4.320 -0.003 0.000 0.192 1116 K C 0.543 176.923 176.600 -0.366 0.000 1.027 1116 K CA 0.870 56.970 56.287 -0.311 0.000 1.059 1116 K CB 0.360 32.686 32.500 -0.290 0.000 0.831 1116 K HN 0.114 nan 8.250 nan 0.000 0.508 1117 S N 0.590 115.992 115.700 -0.496 0.000 2.526 1117 S HA 0.207 4.675 4.470 -0.003 0.000 0.220 1117 S C 1.401 175.496 174.600 -0.842 0.000 1.017 1117 S CA -0.432 57.353 58.200 -0.692 0.000 0.930 1117 S CB 0.128 62.693 63.200 -1.058 0.000 0.856 1117 S HN 0.170 nan 8.310 nan 0.000 0.497 1118 L N 2.259 123.097 121.223 -0.642 0.000 2.456 1118 L HA -0.065 4.274 4.340 -0.003 0.000 0.224 1118 L C 1.489 178.328 176.870 -0.052 0.000 1.148 1118 L CA 1.061 55.665 54.840 -0.394 0.000 0.825 1118 L CB -0.335 41.337 42.059 -0.644 0.000 0.937 1118 L HN 0.511 nan 8.230 nan 0.000 0.450 1119 N N -4.330 114.384 118.700 0.025 0.000 2.360 1119 N HA -0.012 4.726 4.740 -0.003 0.000 0.211 1119 N C 1.485 177.135 175.510 0.233 0.000 1.147 1119 N CA -0.317 52.908 53.050 0.292 0.000 0.866 1119 N CB 0.103 38.817 38.487 0.378 0.000 1.206 1119 N HN 0.195 nan 8.380 nan 0.000 0.478 1120 H N 0.782 119.800 119.070 -0.088 0.000 2.599 1120 H HA 0.310 4.865 4.556 -0.003 0.000 0.330 1120 H C 1.166 176.417 175.328 -0.128 0.000 1.312 1120 H CA -0.050 55.940 56.048 -0.096 0.000 1.985 1120 H CB 0.368 30.061 29.762 -0.115 0.000 1.570 1120 H HN -0.056 nan 8.280 nan 0.000 0.647 1121 R N 0.310 120.797 120.500 -0.022 0.000 2.193 1121 R HA -0.139 4.200 4.340 -0.003 0.000 0.229 1121 R C 2.063 178.346 176.300 -0.028 0.000 1.110 1121 R CA 0.983 57.044 56.100 -0.065 0.000 0.988 1121 R CB -0.141 30.121 30.300 -0.064 0.000 0.871 1121 R HN 0.407 nan 8.270 nan 0.000 0.458 1122 Y N 1.006 121.157 120.300 -0.249 0.000 2.114 1122 Y HA -0.223 4.326 4.550 -0.002 0.000 0.284 1122 Y C 2.426 178.189 175.900 -0.230 0.000 1.143 1122 Y CA 0.988 58.842 58.100 -0.410 0.000 1.135 1122 Y CB -0.783 36.996 38.460 -1.135 0.000 0.980 1122 Y HN 0.121 nan 8.280 nan 0.000 0.499 1123 Q N -0.548 119.275 119.800 0.039 0.000 2.226 1123 Q HA -0.197 4.141 4.340 -0.003 0.000 0.204 1123 Q C 2.145 178.213 176.000 0.114 0.000 0.975 1123 Q CA 1.163 57.092 55.803 0.210 0.000 0.866 1123 Q CB -0.099 28.804 28.738 0.274 0.000 0.915 1123 Q HN 0.479 nan 8.270 nan 0.000 0.440 1124 M N -1.226 118.405 119.600 0.052 0.000 2.077 1124 M HA -0.095 4.384 4.480 -0.003 0.000 0.261 1124 M C 2.073 178.385 176.300 0.020 0.000 1.070 1124 M CA 1.557 56.867 55.300 0.016 0.000 1.125 1124 M CB -0.397 32.190 32.600 -0.023 0.000 1.339 1124 M HN 0.332 nan 8.290 nan 0.000 0.409 1125 G N -0.848 107.968 108.800 0.027 0.000 2.564 1125 G HA2 -0.189 3.770 3.960 -0.003 0.000 0.216 1125 G HA3 -0.189 3.770 3.960 -0.003 0.000 0.216 1125 G C 1.284 176.186 174.900 0.005 0.000 1.124 1125 G CA 0.713 45.816 45.100 0.006 0.000 0.764 1125 G HN 0.501 nan 8.290 nan 0.000 0.550 1126 c N 0.097 118.725 118.600 0.046 0.000 2.437 1126 c HA 0.077 4.645 4.570 -0.003 0.000 0.283 1126 c C 2.467 176.567 174.090 0.017 0.000 1.424 1126 c CA 0.290 56.648 56.329 0.048 0.000 1.782 1126 c CB -0.299 42.269 42.510 0.097 0.000 1.833 1126 c HN 0.430 nan 8.230 nan 0.000 0.532 1127 E N -0.341 119.863 120.200 0.007 0.000 2.299 1127 E HA 0.020 4.368 4.350 -0.003 0.000 0.193 1127 E C 0.510 177.095 176.600 -0.025 0.000 0.998 1127 E CA 0.351 56.747 56.400 -0.005 0.000 0.851 1127 E CB 0.107 29.805 29.700 -0.004 0.000 0.795 1127 E HN 0.567 nan 8.360 nan 0.000 0.492 1128 c N 1.933 120.508 118.600 -0.042 0.000 2.350 1128 c HA 0.323 4.891 4.570 -0.003 0.000 0.348 1128 c C 0.553 174.587 174.090 -0.092 0.000 1.260 1128 c CA -0.813 55.470 56.329 -0.077 0.000 1.966 1128 c CB 0.485 42.928 42.510 -0.112 0.000 2.380 1128 c HN 0.058 nan 8.230 nan 0.000 0.535 1129 K N 3.038 123.381 120.400 -0.094 0.000 2.201 1129 K HA 0.495 4.813 4.320 -0.003 0.000 0.278 1129 K C -0.097 176.429 176.600 -0.125 0.000 1.027 1129 K CA -0.239 55.998 56.287 -0.083 0.000 0.909 1129 K CB 0.997 33.467 32.500 -0.050 0.000 1.062 1129 K HN 0.559 nan 8.250 nan 0.000 0.465 1130 I N -0.987 119.519 120.570 -0.106 0.000 3.640 1130 I HA 0.426 4.594 4.170 -0.003 0.000 0.288 1130 I C 0.018 176.156 176.117 0.035 0.000 1.248 1130 I CA -0.380 60.869 61.300 -0.086 0.000 0.911 1130 I CB 0.895 38.852 38.000 -0.072 0.000 1.533 1130 I HN 0.400 nan 8.210 nan 0.000 0.686 1131 T N 0.461 115.118 114.554 0.171 0.000 3.634 1131 T HA 0.333 4.681 4.350 -0.003 0.000 0.319 1131 T C -0.819 174.071 174.700 0.317 0.000 0.773 1131 T CA -0.916 61.297 62.100 0.188 0.000 1.085 1131 T CB 0.205 69.149 68.868 0.126 0.000 1.025 1131 T HN 0.784 nan 8.240 nan 0.000 0.483 1132 R N 0.375 121.098 120.500 0.372 0.000 2.473 1132 R HA 0.356 4.694 4.340 -0.003 0.000 0.315 1132 R C 0.388 176.822 176.300 0.224 0.000 0.972 1132 R CA -0.561 55.804 56.100 0.442 0.000 1.047 1132 R CB -0.885 29.695 30.300 0.467 0.000 0.932 1132 R HN 0.560 nan 8.270 nan 0.000 0.411 1133 c N 7.414 126.103 118.600 0.148 0.000 2.663 1133 c HA 0.180 4.748 4.570 -0.003 0.000 0.398 1133 c C -0.511 173.609 174.090 0.050 0.000 1.356 1133 c CA -1.664 54.706 56.329 0.068 0.000 1.629 1133 c CB -0.026 42.493 42.510 0.014 0.000 2.402 1133 c HN 0.837 nan 8.230 nan 0.000 0.598 1134 P HA -0.101 nan 4.420 nan 0.000 0.216 1134 P C 0.069 177.374 177.300 0.009 0.000 1.150 1134 P CA 1.472 64.604 63.100 0.052 0.000 0.837 1134 P CB 0.164 31.887 31.700 0.039 0.000 0.786 1135 M N -0.662 118.913 119.600 -0.041 0.000 2.363 1135 M HA 0.234 4.713 4.480 -0.003 0.000 0.256 1135 M C -0.949 175.263 176.300 -0.146 0.000 1.005 1135 M CA -1.170 54.079 55.300 -0.085 0.000 0.890 1135 M CB 0.729 33.289 32.600 -0.066 0.000 2.101 1135 M HN -0.083 nan 8.290 nan 0.000 0.476 1136 I N 4.414 124.856 120.570 -0.212 0.000 2.993 1136 I HA 0.335 4.503 4.170 -0.003 0.000 0.286 1136 I C -1.040 174.886 176.117 -0.317 0.000 1.215 1136 I CA -1.172 59.889 61.300 -0.398 0.000 1.393 1136 I CB -0.163 37.536 38.000 -0.502 0.000 1.371 1136 I HN 0.674 nan 8.210 nan 0.000 0.602 1137 P HA -0.340 nan 4.420 nan 0.000 0.209 1137 P C 1.332 178.131 177.300 -0.835 0.000 1.167 1137 P CA 2.418 65.069 63.100 -0.749 0.000 0.941 1137 P CB -0.585 30.948 31.700 -0.278 0.000 0.787 1138 c N -3.092 115.305 118.600 -0.338 0.000 4.029 1138 c HA -0.187 4.381 4.570 -0.003 0.000 0.294 1138 c C 0.919 174.969 174.090 -0.067 0.000 1.516 1138 c CA 0.234 56.466 56.329 -0.162 0.000 2.077 1138 c CB -3.343 39.097 42.510 -0.116 0.000 1.293 1138 c HN 0.305 nan 8.230 nan 0.000 0.769 1139 Y N 1.528 121.837 120.300 0.015 0.000 2.871 1139 Y HA 0.421 4.970 4.550 -0.002 0.000 0.378 1139 Y C 1.359 177.271 175.900 0.020 0.000 1.069 1139 Y CA -0.204 57.906 58.100 0.018 0.000 1.662 1139 Y CB -0.667 37.797 38.460 0.006 0.000 1.561 1139 Y HN 0.713 nan 8.280 nan 0.000 0.483 1140 I N -2.064 118.586 120.570 0.134 0.000 2.328 1140 I HA 0.512 4.681 4.170 -0.003 0.000 0.287 1140 I C 0.180 176.343 176.117 0.076 0.000 1.012 1140 I CA -0.744 60.608 61.300 0.085 0.000 1.195 1140 I CB 0.973 39.003 38.000 0.050 0.000 1.350 1140 I HN -0.145 nan 8.210 nan 0.000 0.464 1141 S N 4.054 119.795 115.700 0.068 0.000 2.580 1141 S HA 0.295 4.764 4.470 -0.003 0.000 0.266 1141 S C 0.289 174.909 174.600 0.032 0.000 1.354 1141 S CA -0.452 57.779 58.200 0.052 0.000 1.008 1141 S CB 0.713 63.936 63.200 0.038 0.000 0.898 1141 S HN 0.786 nan 8.310 nan 0.000 0.555 1142 S N 2.260 117.971 115.700 0.018 0.000 2.737 1142 S HA 0.332 4.801 4.470 -0.003 0.000 0.269 1142 S C -2.915 171.676 174.600 -0.014 0.000 1.150 1142 S CA -0.948 57.255 58.200 0.005 0.000 1.077 1142 S CB 1.588 64.793 63.200 0.008 0.000 1.075 1142 S HN 0.341 nan 8.310 nan 0.000 0.476 1143 P HA 0.292 nan 4.420 nan 0.000 0.252 1143 P C -0.028 177.257 177.300 -0.024 0.000 1.694 1143 P CA 0.630 63.719 63.100 -0.019 0.000 1.163 1143 P CB 0.017 31.712 31.700 -0.009 0.000 1.934 1144 D N -0.002 120.374 120.400 -0.041 0.000 4.359 1144 D HA -0.056 4.582 4.640 -0.003 0.000 0.179 1144 D C -0.335 175.919 176.300 -0.076 0.000 0.415 1144 D CA 0.189 54.160 54.000 -0.047 0.000 0.619 1144 D CB 0.029 40.810 40.800 -0.032 0.000 1.635 1144 D HN 0.281 nan 8.370 nan 0.000 0.074 1145 E N 0.123 120.273 120.200 -0.083 0.000 2.263 1145 E HA 0.660 5.009 4.350 -0.003 0.000 0.264 1145 E C -0.746 175.748 176.600 -0.176 0.000 0.923 1145 E CA -0.698 55.637 56.400 -0.108 0.000 0.802 1145 E CB 2.504 32.176 29.700 -0.046 0.000 1.228 1145 E HN 0.019 nan 8.360 nan 0.000 0.417 1146 c N 1.842 120.285 118.600 -0.262 0.000 2.441 1146 c HA 0.416 4.984 4.570 -0.003 0.000 0.318 1146 c C -0.189 173.893 174.090 -0.013 0.000 1.222 1146 c CA -0.733 55.337 56.329 -0.431 0.000 1.474 1146 c CB 0.128 41.823 42.510 -1.358 0.000 2.125 1146 c HN 0.576 nan 8.230 nan 0.000 0.479 1147 L N 2.561 123.933 121.223 0.248 0.000 2.319 1147 L HA 0.230 4.569 4.340 -0.003 0.000 0.280 1147 L C -0.470 176.811 176.870 0.685 0.000 1.099 1147 L CA 0.038 55.108 54.840 0.383 0.000 0.828 1147 L CB 0.476 42.706 42.059 0.285 0.000 1.150 1147 L HN 0.683 nan 8.230 nan 0.000 0.442 1148 W N 6.158 127.686 121.300 0.381 0.000 2.311 1148 W HA 0.308 4.966 4.660 -0.003 0.000 0.317 1148 W C 0.088 176.729 176.519 0.204 0.000 1.065 1148 W CA -0.962 56.593 57.345 0.350 0.000 1.364 1148 W CB 0.966 30.632 29.460 0.344 0.000 1.233 1148 W HN 0.433 nan 8.180 nan 0.000 0.409 1149 M N 4.061 123.565 119.600 -0.160 0.000 2.383 1149 M HA 0.023 4.501 4.480 -0.003 0.000 0.247 1149 M C 0.945 177.018 176.300 -0.378 0.000 1.117 1149 M CA 0.182 55.345 55.300 -0.228 0.000 0.995 1149 M CB -0.569 32.003 32.600 -0.047 0.000 1.480 1149 M HN 0.294 nan 8.290 nan 0.000 0.485 1150 D N 0.338 120.315 120.400 -0.706 0.000 2.084 1150 D HA -0.186 4.453 4.640 -0.003 0.000 0.196 1150 D C 1.805 177.931 176.300 -0.289 0.000 0.985 1150 D CA 1.131 54.893 54.000 -0.398 0.000 0.826 1150 D CB -0.068 40.646 40.800 -0.142 0.000 0.978 1150 D HN 0.543 nan 8.370 nan 0.000 0.456 1151 W N 1.641 122.473 121.300 -0.780 0.000 2.381 1151 W HA -0.169 4.488 4.660 -0.004 0.000 0.301 1151 W C 1.848 178.184 176.519 -0.306 0.000 1.205 1151 W CA 0.788 57.850 57.345 -0.471 0.000 1.285 1151 W CB 0.224 29.353 29.460 -0.551 0.000 1.133 1151 W HN -0.185 nan 8.180 nan 0.000 0.521 1152 V N 0.544 120.301 119.914 -0.262 0.000 2.237 1152 V HA -0.314 3.805 4.120 -0.003 0.000 0.245 1152 V C 2.078 178.043 176.094 -0.216 0.000 1.046 1152 V CA 2.595 64.755 62.300 -0.234 0.000 1.007 1152 V CB -1.592 30.139 31.823 -0.154 0.000 0.638 1152 V HN 0.096 nan 8.190 nan 0.000 0.445 1153 T N 0.819 115.272 114.554 -0.168 0.000 2.755 1153 T HA -0.065 4.283 4.350 -0.003 0.000 0.251 1153 T C 1.657 176.280 174.700 -0.128 0.000 1.044 1153 T CA 1.363 63.396 62.100 -0.112 0.000 1.154 1153 T CB -0.265 68.569 68.868 -0.056 0.000 0.866 1153 T HN 0.745 nan 8.240 nan 0.000 0.416 1154 E N 0.964 121.090 120.200 -0.124 0.000 2.489 1154 E HA 0.042 4.390 4.350 -0.003 0.000 0.193 1154 E C 0.375 176.889 176.600 -0.142 0.000 1.057 1154 E CA 0.223 56.562 56.400 -0.100 0.000 0.866 1154 E CB 0.048 29.720 29.700 -0.047 0.000 0.916 1154 E HN 0.152 nan 8.360 nan 0.000 0.500 1155 K N 0.402 120.656 120.400 -0.244 0.000 3.529 1155 K HA -0.165 4.153 4.320 -0.003 0.000 0.313 1155 K C -0.306 176.168 176.600 -0.211 0.000 1.316 1155 K CA 1.525 57.556 56.287 -0.426 0.000 0.988 1155 K CB -2.220 30.027 32.500 -0.421 0.000 1.252 1155 K HN 0.582 nan 8.250 nan 0.000 0.438 1156 N N 0.913 119.625 118.700 0.019 0.000 2.479 1156 N HA 0.314 5.052 4.740 -0.003 0.000 0.285 1156 N C 1.151 176.869 175.510 0.348 0.000 1.075 1156 N CA -0.321 52.844 53.050 0.191 0.000 0.967 1156 N CB 0.394 38.941 38.487 0.100 0.000 1.137 1156 N HN 0.209 nan 8.380 nan 0.000 0.472 1157 I N -2.518 118.321 120.570 0.448 0.000 3.176 1157 I HA 0.107 4.275 4.170 -0.003 0.000 0.275 1157 I C 0.217 176.531 176.117 0.328 0.000 1.298 1157 I CA 0.629 62.175 61.300 0.410 0.000 1.445 1157 I CB -0.200 37.905 38.000 0.175 0.000 1.075 1157 I HN 0.422 nan 8.210 nan 0.000 0.482 1158 N N 1.993 120.804 118.700 0.185 0.000 2.886 1158 N HA 0.296 5.035 4.740 -0.003 0.000 0.285 1158 N C 0.148 175.670 175.510 0.020 0.000 1.706 1158 N CA -0.043 53.042 53.050 0.058 0.000 0.904 1158 N CB 1.029 39.532 38.487 0.026 0.000 1.224 1158 N HN 0.442 nan 8.380 nan 0.000 0.488 1159 G N -0.710 108.127 108.800 0.062 0.000 2.543 1159 G HA2 -0.008 3.950 3.960 -0.003 0.000 0.267 1159 G HA3 -0.008 3.950 3.960 -0.003 0.000 0.267 1159 G C 0.851 175.737 174.900 -0.023 0.000 1.406 1159 G CA -0.141 44.981 45.100 0.037 0.000 1.048 1159 G HN 0.510 nan 8.290 nan 0.000 0.548 1160 H N -0.833 118.233 119.070 -0.006 0.000 2.456 1160 H HA -0.024 4.530 4.556 -0.003 0.000 0.296 1160 H C 2.148 177.615 175.328 0.231 0.000 1.079 1160 H CA 1.766 57.875 56.048 0.103 0.000 1.322 1160 H CB 0.329 30.255 29.762 0.273 0.000 1.388 1160 H HN 0.539 nan 8.280 nan 0.000 0.538 1161 Q N -0.961 118.991 119.800 0.253 0.000 2.392 1161 Q HA 0.132 4.471 4.340 -0.003 0.000 0.203 1161 Q C 1.685 177.824 176.000 0.231 0.000 0.917 1161 Q CA 0.439 56.369 55.803 0.213 0.000 0.939 1161 Q CB 0.534 29.165 28.738 -0.179 0.000 1.063 1161 Q HN 0.442 nan 8.270 nan 0.000 0.516 1162 A N 0.041 122.917 122.820 0.093 0.000 2.035 1162 A HA 0.045 4.363 4.320 -0.003 0.000 0.208 1162 A C 1.611 179.041 177.584 -0.256 0.000 1.206 1162 A CA 0.287 52.233 52.037 -0.151 0.000 0.773 1162 A CB 0.238 19.170 19.000 -0.113 0.000 0.878 1162 A HN 0.093 nan 8.150 nan 0.000 0.469 1163 K N -1.098 119.058 120.400 -0.407 0.000 2.166 1163 K HA 0.127 4.446 4.320 -0.003 0.000 0.201 1163 K C 0.654 176.939 176.600 -0.527 0.000 1.052 1163 K CA 1.127 57.056 56.287 -0.597 0.000 0.969 1163 K CB -0.060 31.798 32.500 -1.071 0.000 0.761 1163 K HN 0.452 nan 8.250 nan 0.000 0.459 1164 F N -0.661 119.160 119.950 -0.216 0.000 2.724 1164 F HA 0.319 4.845 4.527 -0.002 0.000 0.306 1164 F C 0.263 175.706 175.800 -0.595 0.000 1.100 1164 F CA -0.804 56.909 58.000 -0.479 0.000 1.255 1164 F CB 0.104 38.611 39.000 -0.822 0.000 1.072 1164 F HN -0.235 nan 8.300 nan 0.000 0.589 1165 F N 0.358 120.418 119.950 0.182 0.000 2.492 1165 F HA 0.733 5.258 4.527 -0.003 0.000 0.327 1165 F C 0.145 176.219 175.800 0.457 0.000 1.079 1165 F CA -1.570 56.601 58.000 0.284 0.000 0.967 1165 F CB 1.368 40.452 39.000 0.140 0.000 1.169 1165 F HN -0.196 nan 8.300 nan 0.000 0.472 1166 A N 0.849 124.086 122.820 0.695 0.000 2.371 1166 A HA 0.542 4.860 4.320 -0.003 0.000 0.311 1166 A C -1.280 176.563 177.584 0.431 0.000 1.068 1166 A CA -0.633 51.720 52.037 0.527 0.000 0.744 1166 A CB 1.181 20.370 19.000 0.314 0.000 1.239 1166 A HN 0.931 nan 8.150 nan 0.000 0.435 1167 c N 6.319 124.963 118.600 0.073 0.000 2.138 1167 c HA 0.606 5.174 4.570 -0.003 0.000 0.398 1167 c C -0.069 173.955 174.090 -0.110 0.000 1.029 1167 c CA -0.657 55.501 56.329 -0.286 0.000 1.426 1167 c CB -2.530 39.482 42.510 -0.830 0.000 1.652 1167 c HN 0.595 nan 8.230 nan 0.000 0.486 1168 I N 1.945 122.529 120.570 0.022 0.000 2.693 1168 I HA 0.587 4.755 4.170 -0.003 0.000 0.303 1168 I C -0.052 176.085 176.117 0.034 0.000 1.025 1168 I CA -0.838 60.462 61.300 -0.000 0.000 1.086 1168 I CB 1.073 39.047 38.000 -0.043 0.000 1.268 1168 I HN 0.370 nan 8.210 nan 0.000 0.440 1169 K N 2.553 122.951 120.400 -0.005 0.000 2.202 1169 K HA 0.384 4.703 4.320 -0.003 0.000 0.238 1169 K C 0.014 176.649 176.600 0.058 0.000 1.070 1169 K CA -0.191 56.109 56.287 0.022 0.000 0.859 1169 K CB 0.660 33.158 32.500 -0.004 0.000 1.140 1169 K HN 0.653 nan 8.250 nan 0.000 0.515 1170 R N -1.394 119.148 120.500 0.071 0.000 2.902 1170 R HA 0.094 4.433 4.340 -0.003 0.000 0.264 1170 R C 0.529 176.859 176.300 0.049 0.000 1.059 1170 R CA 0.003 56.158 56.100 0.092 0.000 0.935 1170 R CB 0.702 31.120 30.300 0.196 0.000 1.325 1170 R HN 0.729 nan 8.270 nan 0.000 0.438 1171 S N -0.766 114.962 115.700 0.047 0.000 2.398 1171 S HA 0.007 4.475 4.470 -0.003 0.000 0.220 1171 S C 0.911 175.528 174.600 0.028 0.000 1.046 1171 S CA 0.789 59.006 58.200 0.028 0.000 0.953 1171 S CB -0.235 62.978 63.200 0.022 0.000 0.856 1171 S HN 0.624 nan 8.310 nan 0.000 0.506 1172 D N 2.626 123.047 120.400 0.034 0.000 2.119 1172 D HA -0.001 4.638 4.640 -0.003 0.000 0.199 1172 D C 1.044 177.357 176.300 0.021 0.000 0.987 1172 D CA 1.549 55.566 54.000 0.027 0.000 0.858 1172 D CB -0.735 40.083 40.800 0.031 0.000 1.008 1172 D HN 0.555 nan 8.370 nan 0.000 0.450 1173 G N 0.229 109.045 108.800 0.025 0.000 2.671 1173 G HA2 0.348 4.307 3.960 -0.003 0.000 0.318 1173 G HA3 0.348 4.307 3.960 -0.003 0.000 0.318 1173 G C 0.565 175.475 174.900 0.017 0.000 1.250 1173 G CA -0.374 44.734 45.100 0.013 0.000 1.028 1173 G HN -0.032 nan 8.290 nan 0.000 0.501 1174 S N 0.577 116.282 115.700 0.008 0.000 2.229 1174 S HA -0.259 4.209 4.470 -0.003 0.000 0.519 1174 S C 1.223 175.822 174.600 -0.001 0.000 0.944 1174 S CA 0.878 59.079 58.200 0.001 0.000 3.203 1174 S CB -0.504 62.688 63.200 -0.015 0.000 2.229 1174 S HN 0.712 nan 8.310 nan 0.000 0.473 1175 c N 1.411 119.987 118.600 -0.040 0.000 2.365 1175 c HA 0.879 5.447 4.570 -0.003 0.000 0.351 1175 c C 0.591 174.612 174.090 -0.115 0.000 1.240 1175 c CA -0.248 56.038 56.329 -0.072 0.000 2.062 1175 c CB 0.308 42.742 42.510 -0.127 0.000 2.387 1175 c HN 0.794 nan 8.230 nan 0.000 0.537 1176 A N 1.648 124.401 122.820 -0.111 0.000 2.588 1176 A HA 0.738 5.056 4.320 -0.003 0.000 0.290 1176 A C -1.975 175.516 177.584 -0.155 0.000 1.136 1176 A CA -0.650 51.287 52.037 -0.166 0.000 0.681 1176 A CB 0.455 19.409 19.000 -0.077 0.000 1.282 1176 A HN 0.892 nan 8.150 nan 0.000 0.421 1177 W N 1.162 122.480 121.300 0.030 0.000 2.422 1177 W HA 0.496 5.155 4.660 -0.003 0.000 0.349 1177 W C -0.595 176.041 176.519 0.195 0.000 1.062 1177 W CA 0.204 57.608 57.345 0.098 0.000 1.497 1177 W CB 0.169 29.578 29.460 -0.085 0.000 1.407 1177 W HN 0.581 nan 8.180 nan 0.000 0.393 1178 Y N 2.202 122.768 120.300 0.444 0.000 2.316 1178 Y HA 0.309 4.858 4.550 -0.003 0.000 0.324 1178 Y C 1.506 177.675 175.900 0.447 0.000 1.267 1178 Y CA -0.008 58.304 58.100 0.354 0.000 1.311 1178 Y CB 1.294 39.869 38.460 0.192 0.000 1.267 1178 Y HN 0.372 nan 8.280 nan 0.000 0.516 1179 R N -0.169 120.598 120.500 0.445 0.000 3.609 1179 R HA 0.288 4.627 4.340 -0.003 0.000 0.149 1179 R C 1.452 177.801 176.300 0.082 0.000 0.948 1179 R CA 0.883 57.060 56.100 0.129 0.000 1.014 1179 R CB -0.020 30.221 30.300 -0.099 0.000 1.404 1179 R HN 0.955 nan 8.270 nan 0.000 0.493 1180 G N 0.977 109.841 108.800 0.107 0.000 4.236 1180 G HA2 -0.331 3.628 3.960 -0.003 0.000 0.222 1180 G HA3 -0.331 3.628 3.960 -0.003 0.000 0.222 1180 G C 0.661 175.549 174.900 -0.020 0.000 1.354 1180 G CA 1.204 46.343 45.100 0.065 0.000 0.966 1180 G HN 1.431 nan 8.290 nan 0.000 0.624 1181 A N -1.308 121.472 122.820 -0.066 0.000 5.939 1181 A HA 0.370 4.689 4.320 -0.003 0.000 0.250 1181 A C 1.025 178.549 177.584 -0.100 0.000 2.234 1181 A CA 2.012 53.978 52.037 -0.119 0.000 0.707 1181 A CB -1.285 17.609 19.000 -0.177 0.000 1.007 1181 A HN 2.633 nan 8.150 nan 0.000 0.351 1182 A N 0.724 123.476 122.820 -0.114 0.000 2.880 1182 A HA 0.645 4.964 4.320 -0.003 0.000 0.328 1182 A C -1.757 175.781 177.584 -0.076 0.000 1.440 1182 A CA -0.586 51.395 52.037 -0.094 0.000 1.068 1182 A CB -0.887 18.053 19.000 -0.100 0.000 1.163 1182 A HN 0.705 nan 8.150 nan 0.000 0.510 1183 P HA 0.403 nan 4.420 nan 0.000 0.272 1183 P C -1.761 175.516 177.300 -0.038 0.000 1.223 1183 P CA -0.541 62.533 63.100 -0.043 0.000 0.784 1183 P CB -0.163 31.520 31.700 -0.028 0.000 0.923 1184 P HA 0.000 nan 4.420 nan 0.000 0.216 1184 P CA 0.000 63.084 63.100 -0.027 0.000 0.800 1184 P CB 0.000 31.687 31.700 -0.022 0.000 0.726