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 3c74_1_A DATA FIRST_RESID 1004 DATA SEQUENCE SDVFHLGLTK NDLQGAQLAI VPGDPERVEK IAALMDKPVK LASHREFTSW DATA SEQUENCE RAELDGKAVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APMEFPAVAD FACTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRRFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPXXXX XXXXESHAVK IVVEAARRLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1004 S HA 0.000 nan 4.470 nan 0.000 0.327 1004 S C 0.000 174.592 174.600 -0.013 0.000 1.055 1004 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 1004 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 1005 D N 2.186 122.583 120.400 -0.006 0.000 2.249 1005 D HA 0.174 4.826 4.640 0.021 0.000 0.205 1005 D C 0.712 177.022 176.300 0.018 0.000 0.962 1005 D CA 1.053 55.057 54.000 0.007 0.000 0.860 1005 D CB 0.414 41.219 40.800 0.008 0.000 0.955 1005 D HN 0.478 nan 8.370 nan 0.000 0.505 1006 V N -2.250 117.671 119.914 0.011 0.000 2.960 1006 V HA 0.372 4.505 4.120 0.021 0.000 0.315 1006 V C 0.781 176.888 176.094 0.021 0.000 1.087 1006 V CA -0.998 61.322 62.300 0.034 0.000 0.982 1006 V CB 1.718 33.558 31.823 0.029 0.000 1.039 1006 V HN -0.128 nan 8.190 nan 0.000 0.437 1007 F N 1.124 121.000 119.950 -0.123 0.000 2.206 1007 F HA 0.088 4.627 4.527 0.021 0.000 0.298 1007 F C 1.860 177.445 175.800 -0.359 0.000 1.090 1007 F CA 2.272 60.120 58.000 -0.253 0.000 1.323 1007 F CB -0.050 38.756 39.000 -0.322 0.000 1.028 1007 F HN 0.831 nan 8.300 nan 0.000 0.492 1008 H N -1.784 117.198 119.070 -0.146 0.000 2.393 1008 H HA 0.129 4.698 4.556 0.021 0.000 0.307 1008 H C 1.848 177.055 175.328 -0.201 0.000 1.038 1008 H CA 0.908 56.823 56.048 -0.221 0.000 1.351 1008 H CB -0.298 29.341 29.762 -0.204 0.000 1.464 1008 H HN 0.051 nan 8.280 nan 0.000 0.575 1009 L N 0.048 121.226 121.223 -0.074 0.000 2.141 1009 L HA 0.090 4.443 4.340 0.021 0.000 0.209 1009 L C 1.300 178.203 176.870 0.055 0.000 1.094 1009 L CA 1.672 56.514 54.840 0.003 0.000 0.763 1009 L CB -0.809 41.230 42.059 -0.034 0.000 0.908 1009 L HN 0.600 nan 8.230 nan 0.000 0.437 1010 G N -0.142 108.601 108.800 -0.095 0.000 2.289 1010 G HA2 -0.249 3.723 3.960 0.021 0.000 0.280 1010 G HA3 -0.249 3.723 3.960 0.021 0.000 0.280 1010 G C -0.127 174.784 174.900 0.018 0.000 1.089 1010 G CA 0.279 45.319 45.100 -0.099 0.000 0.939 1010 G HN 0.254 nan 8.290 nan 0.000 0.499 1011 L N -0.045 121.180 121.223 0.003 0.000 2.354 1011 L HA 0.812 5.164 4.340 0.021 0.000 0.264 1011 L C 0.842 177.714 176.870 0.003 0.000 1.008 1011 L CA -0.652 54.195 54.840 0.013 0.000 0.819 1011 L CB 2.367 44.440 42.059 0.022 0.000 1.339 1011 L HN 0.376 nan 8.230 nan 0.000 0.420 1012 T N -3.093 111.462 114.554 0.002 0.000 2.936 1012 T HA 0.290 4.652 4.350 0.021 0.000 0.282 1012 T C 0.710 175.412 174.700 0.002 0.000 1.003 1012 T CA -0.778 61.322 62.100 0.001 0.000 1.005 1012 T CB 1.989 70.855 68.868 -0.003 0.000 1.097 1012 T HN 0.612 nan 8.240 nan 0.000 0.532 1013 K N 0.155 120.557 120.400 0.003 0.000 2.147 1013 K HA -0.161 4.171 4.320 0.021 0.000 0.205 1013 K C 2.045 178.644 176.600 -0.002 0.000 1.049 1013 K CA 1.378 57.666 56.287 0.002 0.000 0.936 1013 K CB -0.257 32.245 32.500 0.004 0.000 0.722 1013 K HN 0.634 nan 8.250 nan 0.000 0.446 1014 N N 1.337 120.035 118.700 -0.003 0.000 2.244 1014 N HA -0.147 4.606 4.740 0.021 0.000 0.183 1014 N C 1.013 176.518 175.510 -0.009 0.000 1.016 1014 N CA 1.424 54.471 53.050 -0.006 0.000 0.866 1014 N CB -0.083 38.400 38.487 -0.007 0.000 0.980 1014 N HN 0.151 nan 8.380 nan 0.000 0.430 1015 D N -0.253 120.141 120.400 -0.010 0.000 2.182 1015 D HA -0.119 4.533 4.640 0.021 0.000 0.201 1015 D C 1.595 177.888 176.300 -0.012 0.000 0.986 1015 D CA 0.681 54.673 54.000 -0.014 0.000 0.847 1015 D CB -0.045 40.748 40.800 -0.012 0.000 0.942 1015 D HN 0.282 nan 8.370 nan 0.000 0.467 1016 L N 0.136 121.355 121.223 -0.007 0.000 2.240 1016 L HA 0.014 4.366 4.340 0.021 0.000 0.211 1016 L C 0.786 177.651 176.870 -0.008 0.000 1.106 1016 L CA 0.641 55.477 54.840 -0.006 0.000 0.793 1016 L CB -0.386 41.668 42.059 -0.008 0.000 0.927 1016 L HN 0.000 nan 8.230 nan 0.000 0.446 1017 Q N -0.366 119.430 119.800 -0.008 0.000 2.451 1017 Q HA -0.277 4.075 4.340 0.021 0.000 0.305 1017 Q C 1.072 177.067 176.000 -0.008 0.000 1.345 1017 Q CA 0.339 56.137 55.803 -0.008 0.000 0.854 1017 Q CB -1.845 26.889 28.738 -0.007 0.000 1.162 1017 Q HN 0.652 nan 8.270 nan 0.000 0.440 1018 G N -2.066 106.729 108.800 -0.009 0.000 2.194 1018 G HA2 -0.257 3.715 3.960 0.021 0.000 0.236 1018 G HA3 -0.257 3.715 3.960 0.021 0.000 0.236 1018 G C 0.295 175.184 174.900 -0.018 0.000 0.987 1018 G CA 0.004 45.097 45.100 -0.011 0.000 0.635 1018 G HN 1.201 nan 8.290 nan 0.000 0.520 1019 A N 0.092 122.900 122.820 -0.021 0.000 2.567 1019 A HA 0.495 4.828 4.320 0.021 0.000 0.240 1019 A C 1.289 178.840 177.584 -0.054 0.000 1.053 1019 A CA 1.457 53.473 52.037 -0.034 0.000 0.755 1019 A CB 0.243 19.224 19.000 -0.032 0.000 0.978 1019 A HN 0.429 nan 8.150 nan 0.000 0.507 1020 Q N 1.135 120.895 119.800 -0.068 0.000 2.322 1020 Q HA 0.253 4.606 4.340 0.021 0.000 0.250 1020 Q C -0.136 175.772 176.000 -0.154 0.000 0.853 1020 Q CA 0.206 55.955 55.803 -0.090 0.000 0.951 1020 Q CB 0.563 29.266 28.738 -0.058 0.000 1.114 1020 Q HN 0.735 nan 8.270 nan 0.000 0.523 1021 L N 0.824 121.961 121.223 -0.145 0.000 2.346 1021 L HA 0.738 5.090 4.340 0.021 0.000 0.274 1021 L C -1.472 175.283 176.870 -0.193 0.000 1.007 1021 L CA -0.635 54.095 54.840 -0.184 0.000 0.818 1021 L CB 1.757 43.753 42.059 -0.104 0.000 1.284 1021 L HN -0.054 nan 8.230 nan 0.000 0.424 1022 A N 5.473 128.132 122.820 -0.269 0.000 2.393 1022 A HA 0.705 5.037 4.320 0.021 0.000 0.306 1022 A C -1.081 176.469 177.584 -0.057 0.000 1.050 1022 A CA -0.533 51.406 52.037 -0.165 0.000 0.724 1022 A CB 1.120 19.988 19.000 -0.220 0.000 1.248 1022 A HN 0.640 nan 8.150 nan 0.000 0.424 1023 I N 2.411 122.984 120.570 0.005 0.000 2.331 1023 I HA 0.400 4.582 4.170 0.021 0.000 0.292 1023 I C -0.211 175.951 176.117 0.075 0.000 0.998 1023 I CA -0.717 60.606 61.300 0.038 0.000 1.267 1023 I CB 1.812 39.824 38.000 0.021 0.000 1.386 1023 I HN 0.445 nan 8.210 nan 0.000 0.476 1024 V N 5.327 125.300 119.914 0.099 0.000 2.266 1024 V HA 0.477 4.609 4.120 0.021 0.000 0.266 1024 V C -2.502 173.639 176.094 0.079 0.000 1.036 1024 V CA -1.796 60.575 62.300 0.118 0.000 0.828 1024 V CB 0.194 32.124 31.823 0.179 0.000 1.081 1024 V HN 0.467 nan 8.190 nan 0.000 0.449 1025 P HA 0.330 nan 4.420 nan 0.000 0.277 1025 P C 0.956 178.278 177.300 0.037 0.000 1.271 1025 P CA 0.300 63.421 63.100 0.034 0.000 0.795 1025 P CB 1.694 33.402 31.700 0.012 0.000 1.101 1026 G N -0.825 107.986 108.800 0.018 0.000 2.441 1026 G HA2 -0.047 3.925 3.960 0.021 0.000 0.212 1026 G HA3 -0.047 3.925 3.960 0.021 0.000 0.212 1026 G C 0.205 175.100 174.900 -0.008 0.000 1.164 1026 G CA 0.412 45.517 45.100 0.008 0.000 0.811 1026 G HN 0.478 nan 8.290 nan 0.000 0.535 1027 D N 0.350 120.742 120.400 -0.014 0.000 2.280 1027 D HA 0.322 4.974 4.640 0.021 0.000 0.243 1027 D C -1.444 174.844 176.300 -0.021 0.000 1.129 1027 D CA -2.395 51.589 54.000 -0.027 0.000 0.848 1027 D CB 1.980 42.761 40.800 -0.033 0.000 1.107 1027 D HN -0.081 nan 8.370 nan 0.000 0.471 1028 P HA -0.140 nan 4.420 nan 0.000 0.218 1028 P C 0.902 178.194 177.300 -0.012 0.000 1.146 1028 P CA 0.926 64.027 63.100 0.002 0.000 0.813 1028 P CB 0.367 32.064 31.700 -0.005 0.000 0.778 1029 E N -0.792 119.389 120.200 -0.031 0.000 2.274 1029 E HA -0.084 4.278 4.350 0.021 0.000 0.194 1029 E C 1.832 178.385 176.600 -0.079 0.000 0.996 1029 E CA 0.488 56.860 56.400 -0.047 0.000 0.840 1029 E CB -0.025 29.650 29.700 -0.041 0.000 0.772 1029 E HN 0.126 nan 8.360 nan 0.000 0.491 1030 R N -0.613 119.842 120.500 -0.074 0.000 2.276 1030 R HA 0.030 4.383 4.340 0.021 0.000 0.196 1030 R C 2.061 178.278 176.300 -0.138 0.000 0.961 1030 R CA 0.154 56.198 56.100 -0.094 0.000 1.024 1030 R CB 0.327 30.590 30.300 -0.062 0.000 0.940 1030 R HN 0.056 nan 8.270 nan 0.000 0.480 1031 V N 2.180 122.011 119.914 -0.140 0.000 2.287 1031 V HA -0.313 3.819 4.120 0.021 0.000 0.248 1031 V C 2.299 178.112 176.094 -0.469 0.000 1.053 1031 V CA 2.382 64.571 62.300 -0.186 0.000 1.027 1031 V CB -0.548 31.243 31.823 -0.054 0.000 0.646 1031 V HN 0.495 nan 8.190 nan 0.000 0.447 1032 E N 0.066 119.846 120.200 -0.700 0.000 2.150 1032 E HA -0.193 4.169 4.350 0.021 0.000 0.193 1032 E C 2.076 178.301 176.600 -0.626 0.000 0.985 1032 E CA 0.917 56.631 56.400 -1.144 0.000 0.814 1032 E CB -0.296 28.795 29.700 -1.015 0.000 0.752 1032 E HN 0.426 nan 8.360 nan 0.000 0.466 1033 K N 0.860 121.042 120.400 -0.363 0.000 2.057 1033 K HA -0.074 4.258 4.320 0.021 0.000 0.207 1033 K C 2.214 178.701 176.600 -0.188 0.000 1.049 1033 K CA 1.183 57.334 56.287 -0.226 0.000 0.931 1033 K CB -0.259 32.149 32.500 -0.154 0.000 0.714 1033 K HN 0.313 nan 8.250 nan 0.000 0.440 1034 I N 1.105 121.565 120.570 -0.183 0.000 2.252 1034 I HA -0.209 3.973 4.170 0.021 0.000 0.245 1034 I C 2.490 178.536 176.117 -0.119 0.000 1.102 1034 I CA 1.000 62.227 61.300 -0.121 0.000 1.385 1034 I CB -0.361 37.587 38.000 -0.086 0.000 1.064 1034 I HN 0.041 nan 8.210 nan 0.000 0.414 1035 A N 0.682 123.389 122.820 -0.189 0.000 1.969 1035 A HA -0.080 4.252 4.320 0.021 0.000 0.218 1035 A C 2.462 179.990 177.584 -0.093 0.000 1.169 1035 A CA 1.601 53.567 52.037 -0.119 0.000 0.635 1035 A CB -0.691 18.222 19.000 -0.146 0.000 0.810 1035 A HN 0.416 nan 8.150 nan 0.000 0.445 1036 A N -0.628 122.089 122.820 -0.170 0.000 2.119 1036 A HA 0.148 4.480 4.320 0.021 0.000 0.217 1036 A C 1.905 179.457 177.584 -0.054 0.000 1.153 1036 A CA 0.941 52.917 52.037 -0.102 0.000 0.692 1036 A CB -0.446 18.471 19.000 -0.137 0.000 0.799 1036 A HN 0.465 nan 8.150 nan 0.000 0.458 1037 L N -1.148 120.042 121.223 -0.056 0.000 2.478 1037 L HA 0.096 4.448 4.340 0.021 0.000 0.223 1037 L C 0.962 177.823 176.870 -0.015 0.000 1.140 1037 L CA 0.176 54.995 54.840 -0.033 0.000 0.842 1037 L CB -0.222 41.816 42.059 -0.036 0.000 0.953 1037 L HN 0.430 nan 8.230 nan 0.000 0.452 1038 M N -1.587 118.009 119.600 -0.006 0.000 2.811 1038 M HA 0.291 4.783 4.480 0.021 0.000 0.303 1038 M C -0.664 175.650 176.300 0.023 0.000 1.227 1038 M CA -0.907 54.398 55.300 0.009 0.000 0.874 1038 M CB 1.240 33.849 32.600 0.015 0.000 1.681 1038 M HN -0.196 nan 8.290 nan 0.000 0.500 1039 D N 1.236 121.651 120.400 0.026 0.000 2.304 1039 D HA 0.159 4.811 4.640 0.021 0.000 0.247 1039 D C -0.430 175.898 176.300 0.048 0.000 1.089 1039 D CA 0.074 54.093 54.000 0.031 0.000 0.910 1039 D CB 0.653 41.465 40.800 0.022 0.000 1.199 1039 D HN 0.439 nan 8.370 nan 0.000 0.426 1040 K N -0.320 120.111 120.400 0.051 0.000 3.419 1040 K HA -0.149 4.183 4.320 0.021 0.000 0.272 1040 K C -2.472 174.188 176.600 0.100 0.000 0.973 1040 K CA -0.024 56.300 56.287 0.060 0.000 0.749 1040 K CB -1.266 31.257 32.500 0.039 0.000 1.403 1040 K HN 0.298 nan 8.250 nan 0.000 0.456 1041 P HA 0.166 nan 4.420 nan 0.000 0.276 1041 P C -0.565 176.913 177.300 0.296 0.000 1.243 1041 P CA -0.296 62.992 63.100 0.314 0.000 0.768 1041 P CB 1.196 33.110 31.700 0.356 0.000 0.856 1042 V N 3.858 123.863 119.914 0.151 0.000 2.686 1042 V HA 0.315 4.447 4.120 0.021 0.000 0.306 1042 V C 0.197 175.808 176.094 -0.805 0.000 1.065 1042 V CA -0.896 61.250 62.300 -0.256 0.000 0.894 1042 V CB 2.165 33.903 31.823 -0.143 0.000 1.004 1042 V HN 0.398 nan 8.190 nan 0.000 0.424 1043 K N 2.788 122.331 120.400 -1.428 0.000 2.298 1043 K HA 0.475 4.808 4.320 0.021 0.000 0.280 1043 K C 0.238 176.438 176.600 -0.667 0.000 1.032 1043 K CA -0.184 55.148 56.287 -1.592 0.000 0.958 1043 K CB 0.852 32.586 32.500 -1.276 0.000 0.978 1043 K HN 0.626 nan 8.250 nan 0.000 0.472 1044 L N 2.152 123.098 121.223 -0.461 0.000 2.435 1044 L HA 0.390 4.742 4.340 0.021 0.000 0.195 1044 L C 0.416 177.212 176.870 -0.124 0.000 1.072 1044 L CA 0.042 54.758 54.840 -0.206 0.000 0.833 1044 L CB 0.391 42.389 42.059 -0.102 0.000 1.081 1044 L HN 0.726 nan 8.230 nan 0.000 0.485 1045 A N -1.116 121.655 122.820 -0.082 0.000 2.586 1045 A HA 0.651 4.984 4.320 0.021 0.000 0.290 1045 A C -1.229 176.351 177.584 -0.008 0.000 1.086 1045 A CA -0.272 51.755 52.037 -0.018 0.000 0.665 1045 A CB 1.703 20.771 19.000 0.113 0.000 1.279 1045 A HN -0.140 nan 8.150 nan 0.000 0.423 1046 S N -0.088 115.539 115.700 -0.121 0.000 2.614 1046 S HA 0.603 5.085 4.470 0.021 0.000 0.259 1046 S C -1.931 172.461 174.600 -0.347 0.000 1.118 1046 S CA -0.284 57.851 58.200 -0.107 0.000 1.065 1046 S CB 0.081 63.235 63.200 -0.077 0.000 1.121 1046 S HN 0.809 nan 8.310 nan 0.000 0.458 1047 H N 2.938 122.079 119.070 0.119 0.000 2.744 1047 H HA 0.647 5.215 4.556 0.020 0.000 0.339 1047 H C 0.538 175.936 175.328 0.118 0.000 1.004 1047 H CA -0.603 55.515 56.048 0.116 0.000 1.257 1047 H CB 1.222 31.063 29.762 0.132 0.000 1.552 1047 H HN 0.701 nan 8.280 nan 0.000 0.522 1048 R N 1.107 121.670 120.500 0.105 0.000 3.853 1048 R HA -0.327 4.026 4.340 0.021 0.000 0.440 1048 R C 0.830 176.997 176.300 -0.221 0.000 0.241 1048 R CA 1.751 57.823 56.100 -0.046 0.000 1.395 1048 R CB -0.770 29.516 30.300 -0.023 0.000 0.984 1048 R HN 0.652 nan 8.270 nan 0.000 0.570 1049 E N 0.514 120.363 120.200 -0.584 0.000 2.333 1049 E HA -0.052 4.311 4.350 0.021 0.000 0.198 1049 E C -0.116 176.166 176.600 -0.530 0.000 1.007 1049 E CA 1.040 57.028 56.400 -0.686 0.000 0.845 1049 E CB -0.053 29.051 29.700 -0.992 0.000 0.766 1049 E HN 0.170 nan 8.360 nan 0.000 0.507 1050 F N 0.338 120.333 119.950 0.074 0.000 2.313 1050 F HA 0.334 4.873 4.527 0.019 0.000 0.369 1050 F C 0.007 175.869 175.800 0.102 0.000 1.109 1050 F CA -0.737 57.318 58.000 0.092 0.000 1.132 1050 F CB 1.104 40.170 39.000 0.111 0.000 1.291 1050 F HN -0.402 nan 8.300 nan 0.000 0.496 1051 T N 2.163 116.854 114.554 0.229 0.000 2.770 1051 T HA 0.496 4.858 4.350 0.021 0.000 0.283 1051 T C -0.249 174.611 174.700 0.266 0.000 0.988 1051 T CA -0.798 61.430 62.100 0.214 0.000 0.957 1051 T CB 0.922 69.899 68.868 0.182 0.000 0.930 1051 T HN 0.529 nan 8.240 nan 0.000 0.443 1052 S N 2.445 118.295 115.700 0.249 0.000 2.473 1052 S HA 0.752 5.234 4.470 0.021 0.000 0.307 1052 S C -1.412 173.326 174.600 0.230 0.000 1.094 1052 S CA -0.996 57.344 58.200 0.233 0.000 1.070 1052 S CB 1.163 64.454 63.200 0.151 0.000 1.019 1052 S HN 0.667 nan 8.310 nan 0.000 0.480 1053 W N 1.294 122.613 121.300 0.032 0.000 2.844 1053 W HA 0.615 5.287 4.660 0.020 0.000 0.340 1053 W C 0.103 176.629 176.519 0.012 0.000 1.093 1053 W CA -0.788 56.568 57.345 0.018 0.000 1.212 1053 W CB 1.942 31.410 29.460 0.014 0.000 1.422 1053 W HN 0.686 nan 8.180 nan 0.000 0.515 1054 R N 2.039 122.647 120.500 0.180 0.000 2.445 1054 R HA 0.853 5.205 4.340 0.021 0.000 0.308 1054 R C -0.643 175.753 176.300 0.159 0.000 0.961 1054 R CA -0.292 55.880 56.100 0.120 0.000 0.862 1054 R CB 1.189 31.509 30.300 0.033 0.000 1.144 1054 R HN 0.614 nan 8.270 nan 0.000 0.447 1055 A N 3.234 126.128 122.820 0.123 0.000 2.504 1055 A HA 0.572 4.905 4.320 0.021 0.000 0.285 1055 A C -1.378 176.239 177.584 0.055 0.000 1.261 1055 A CA -0.740 51.359 52.037 0.103 0.000 0.741 1055 A CB 1.680 20.744 19.000 0.107 0.000 1.327 1055 A HN 0.731 nan 8.150 nan 0.000 0.441 1056 E N -0.609 119.617 120.200 0.043 0.000 2.248 1056 E HA 0.539 4.902 4.350 0.021 0.000 0.267 1056 E C -2.051 174.560 176.600 0.017 0.000 0.877 1056 E CA -0.669 55.745 56.400 0.024 0.000 0.759 1056 E CB 2.416 32.128 29.700 0.021 0.000 1.182 1056 E HN 0.335 nan 8.360 nan 0.000 0.418 1057 L N 3.525 124.753 121.223 0.009 0.000 2.406 1057 L HA 0.298 4.650 4.340 0.021 0.000 0.270 1057 L C -1.146 175.725 176.870 0.001 0.000 0.982 1057 L CA -0.155 54.688 54.840 0.004 0.000 0.843 1057 L CB 1.070 43.129 42.059 0.001 0.000 1.225 1057 L HN 0.490 nan 8.230 nan 0.000 0.412 1058 D N 4.316 124.717 120.400 0.002 0.000 2.708 1058 D HA -0.188 4.464 4.640 0.021 0.000 0.236 1058 D C 1.128 177.428 176.300 0.001 0.000 1.146 1058 D CA 1.540 55.540 54.000 0.000 0.000 0.662 1058 D CB -1.087 39.712 40.800 -0.002 0.000 1.059 1058 D HN 1.175 nan 8.370 nan 0.000 0.428 1059 G N -0.973 107.829 108.800 0.003 0.000 2.153 1059 G HA2 -0.374 3.598 3.960 0.021 0.000 0.252 1059 G HA3 -0.374 3.598 3.960 0.021 0.000 0.252 1059 G C 0.285 175.186 174.900 0.001 0.000 0.994 1059 G CA 0.849 45.951 45.100 0.003 0.000 0.698 1059 G HN 0.510 nan 8.290 nan 0.000 0.521 1060 K N 0.300 120.701 120.400 0.001 0.000 2.345 1060 K HA 0.767 5.100 4.320 0.021 0.000 0.255 1060 K C 0.377 176.977 176.600 -0.001 0.000 0.934 1060 K CA 0.167 56.453 56.287 -0.003 0.000 0.801 1060 K CB 1.487 33.983 32.500 -0.006 0.000 1.137 1060 K HN 0.719 nan 8.250 nan 0.000 0.424 1061 A N 2.674 125.492 122.820 -0.003 0.000 2.477 1061 A HA 0.442 4.774 4.320 0.021 0.000 0.246 1061 A C -0.654 176.927 177.584 -0.005 0.000 1.078 1061 A CA -0.171 51.867 52.037 0.000 0.000 0.770 1061 A CB 0.256 19.255 19.000 -0.002 0.000 1.011 1061 A HN 0.434 nan 8.150 nan 0.000 0.494 1062 V N 4.189 124.106 119.914 0.006 0.000 2.789 1062 V HA 0.353 4.485 4.120 0.021 0.000 0.311 1062 V C -0.532 175.574 176.094 0.021 0.000 1.073 1062 V CA -0.675 61.625 62.300 0.000 0.000 0.921 1062 V CB 1.882 33.706 31.823 0.002 0.000 1.009 1062 V HN 0.760 nan 8.190 nan 0.000 0.426 1063 I N 4.148 124.721 120.570 0.006 0.000 2.437 1063 I HA 0.503 4.685 4.170 0.021 0.000 0.298 1063 I C -0.234 175.917 176.117 0.056 0.000 0.984 1063 I CA -0.490 60.832 61.300 0.037 0.000 1.214 1063 I CB 1.846 39.853 38.000 0.011 0.000 1.365 1063 I HN 0.249 nan 8.210 nan 0.000 0.469 1064 V N 5.462 125.443 119.914 0.113 0.000 2.444 1064 V HA 0.400 4.533 4.120 0.021 0.000 0.294 1064 V C -0.458 175.729 176.094 0.155 0.000 1.022 1064 V CA -0.484 61.882 62.300 0.110 0.000 0.850 1064 V CB 2.027 33.901 31.823 0.084 0.000 0.992 1064 V HN 0.899 nan 8.190 nan 0.000 0.426 1065 C N 5.201 124.585 119.300 0.140 0.000 2.551 1065 C HA 0.709 5.181 4.460 0.021 0.000 0.332 1065 C C 0.597 175.691 174.990 0.174 0.000 1.139 1065 C CA -0.392 58.732 59.018 0.176 0.000 1.328 1065 C CB 1.083 28.929 27.740 0.177 0.000 1.903 1065 C HN 1.043 nan 8.230 nan 0.000 0.459 1066 S N 3.442 119.249 115.700 0.179 0.000 2.593 1066 S HA 0.390 4.873 4.470 0.021 0.000 0.269 1066 S C 0.895 175.621 174.600 0.209 0.000 1.334 1066 S CA 0.439 58.724 58.200 0.141 0.000 1.015 1066 S CB 1.239 64.487 63.200 0.081 0.000 0.912 1066 S HN 1.048 nan 8.310 nan 0.000 0.541 1067 T N -1.978 112.657 114.554 0.135 0.000 2.969 1067 T HA 0.546 4.908 4.350 0.021 0.000 0.250 1067 T C 1.202 175.923 174.700 0.036 0.000 1.021 1067 T CA 0.349 62.549 62.100 0.165 0.000 1.003 1067 T CB -0.776 68.161 68.868 0.115 0.000 1.040 1067 T HN 1.901 nan 8.240 nan 0.000 0.492 1068 G N 1.759 110.534 108.800 -0.041 0.000 2.693 1068 G HA2 -0.131 3.842 3.960 0.021 0.000 0.226 1068 G HA3 -0.131 3.842 3.960 0.021 0.000 0.226 1068 G C -0.603 174.271 174.900 -0.043 0.000 1.354 1068 G CA -0.429 44.617 45.100 -0.090 0.000 0.873 1068 G HN 0.659 nan 8.290 nan 0.000 0.562 1069 I N 2.121 122.661 120.570 -0.051 0.000 2.365 1069 I HA 0.561 4.744 4.170 0.021 0.000 0.291 1069 I C 1.000 177.107 176.117 -0.017 0.000 1.004 1069 I CA 0.912 62.194 61.300 -0.029 0.000 1.311 1069 I CB 0.858 38.835 38.000 -0.038 0.000 1.401 1069 I HN 2.007 nan 8.210 nan 0.000 0.491 1070 G N 3.723 112.521 108.800 -0.003 0.000 2.650 1070 G HA2 -0.047 3.925 3.960 0.021 0.000 0.686 1070 G HA3 -0.047 3.925 3.960 0.021 0.000 0.686 1070 G C 0.489 175.392 174.900 0.005 0.000 1.205 1070 G CA -0.487 44.614 45.100 0.001 0.000 0.781 1070 G HN 0.931 nan 8.290 nan 0.000 0.648 1071 G N 0.743 109.543 108.800 0.001 0.000 2.440 1071 G HA2 0.046 4.018 3.960 0.021 0.000 0.218 1071 G HA3 0.046 4.018 3.960 0.021 0.000 0.218 1071 G C 0.168 175.073 174.900 0.008 0.000 1.154 1071 G CA 2.121 47.220 45.100 -0.001 0.000 0.767 1071 G HN 0.691 nan 8.290 nan 0.000 0.552 1072 P HA -0.158 nan 4.420 nan 0.000 0.213 1072 P C 2.477 179.804 177.300 0.045 0.000 1.170 1072 P CA 2.559 65.664 63.100 0.008 0.000 0.902 1072 P CB -0.300 31.400 31.700 0.001 0.000 0.789 1073 S N -2.187 113.551 115.700 0.063 0.000 2.402 1073 S HA -0.106 4.376 4.470 0.021 0.000 0.229 1073 S C 1.911 176.635 174.600 0.207 0.000 1.021 1073 S CA 1.718 60.011 58.200 0.155 0.000 0.974 1073 S CB -1.913 61.332 63.200 0.076 0.000 0.800 1073 S HN 0.101 nan 8.310 nan 0.000 0.484 1074 T N 3.096 117.712 114.554 0.103 0.000 2.746 1074 T HA -0.111 4.252 4.350 0.021 0.000 0.267 1074 T C 2.322 177.028 174.700 0.009 0.000 1.039 1074 T CA 1.819 63.959 62.100 0.066 0.000 1.142 1074 T CB -0.753 68.122 68.868 0.011 0.000 0.866 1074 T HN 0.793 nan 8.240 nan 0.000 0.444 1075 S N 1.271 116.975 115.700 0.007 0.000 2.419 1075 S HA -0.048 4.435 4.470 0.021 0.000 0.233 1075 S C 2.051 176.658 174.600 0.012 0.000 1.016 1075 S CA 0.786 58.990 58.200 0.007 0.000 0.974 1075 S CB -0.776 62.513 63.200 0.148 0.000 0.786 1075 S HN 0.509 nan 8.310 nan 0.000 0.492 1076 I N 2.024 122.590 120.570 -0.007 0.000 2.233 1076 I HA -0.077 4.105 4.170 0.021 0.000 0.243 1076 I C 3.118 179.119 176.117 -0.192 0.000 1.093 1076 I CA 1.073 62.304 61.300 -0.115 0.000 1.380 1076 I CB -0.715 37.128 38.000 -0.262 0.000 1.067 1076 I HN 0.426 nan 8.210 nan 0.000 0.413 1077 A N 0.521 123.233 122.820 -0.181 0.000 1.877 1077 A HA -0.161 4.171 4.320 0.021 0.000 0.216 1077 A C 2.423 179.997 177.584 -0.016 0.000 1.186 1077 A CA 1.891 53.844 52.037 -0.141 0.000 0.620 1077 A CB -1.034 18.015 19.000 0.081 0.000 0.822 1077 A HN 0.235 nan 8.150 nan 0.000 0.443 1078 V N 0.190 120.063 119.914 -0.069 0.000 2.295 1078 V HA -0.253 3.879 4.120 0.021 0.000 0.246 1078 V C 2.638 178.668 176.094 -0.106 0.000 1.049 1078 V CA 2.488 64.650 62.300 -0.230 0.000 1.024 1078 V CB -0.793 30.694 31.823 -0.561 0.000 0.648 1078 V HN 0.752 nan 8.190 nan 0.000 0.447 1079 E N 0.898 121.057 120.200 -0.069 0.000 2.051 1079 E HA -0.238 4.124 4.350 0.021 0.000 0.192 1079 E C 2.109 178.742 176.600 0.054 0.000 0.991 1079 E CA 1.956 58.363 56.400 0.011 0.000 0.799 1079 E CB -0.310 29.426 29.700 0.060 0.000 0.748 1079 E HN 0.676 nan 8.360 nan 0.000 0.449 1080 E N -0.222 119.999 120.200 0.035 0.000 2.152 1080 E HA -0.083 4.279 4.350 0.021 0.000 0.192 1080 E C 2.237 178.876 176.600 0.065 0.000 0.983 1080 E CA 0.736 57.161 56.400 0.041 0.000 0.818 1080 E CB -0.080 29.622 29.700 0.002 0.000 0.758 1080 E HN 0.310 nan 8.360 nan 0.000 0.467 1081 L N 0.565 121.855 121.223 0.112 0.000 2.141 1081 L HA -0.133 4.219 4.340 0.021 0.000 0.209 1081 L C 2.527 179.498 176.870 0.169 0.000 1.094 1081 L CA 0.844 55.776 54.840 0.153 0.000 0.763 1081 L CB -0.334 41.882 42.059 0.263 0.000 0.908 1081 L HN 0.129 nan 8.230 nan 0.000 0.437 1082 A N -0.624 122.344 122.820 0.246 0.000 1.930 1082 A HA -0.220 4.113 4.320 0.021 0.000 0.217 1082 A C 2.203 179.850 177.584 0.106 0.000 1.175 1082 A CA 1.249 53.411 52.037 0.208 0.000 0.627 1082 A CB -0.355 18.768 19.000 0.206 0.000 0.815 1082 A HN 0.446 nan 8.150 nan 0.000 0.443 1083 Q N -0.629 119.221 119.800 0.084 0.000 2.170 1083 Q HA -0.031 4.322 4.340 0.021 0.000 0.203 1083 Q C 1.671 177.697 176.000 0.043 0.000 0.976 1083 Q CA 1.169 57.005 55.803 0.056 0.000 0.858 1083 Q CB -0.223 28.545 28.738 0.050 0.000 0.907 1083 Q HN 0.680 nan 8.270 nan 0.000 0.433 1084 L N -1.694 119.554 121.223 0.042 0.000 2.509 1084 L HA 0.134 4.486 4.340 0.021 0.000 0.222 1084 L C 1.232 178.111 176.870 0.015 0.000 1.123 1084 L CA 0.605 55.461 54.840 0.025 0.000 0.856 1084 L CB 0.355 42.428 42.059 0.022 0.000 0.985 1084 L HN 0.403 nan 8.230 nan 0.000 0.456 1085 G N -0.623 108.188 108.800 0.019 0.000 2.227 1085 G HA2 -0.149 3.823 3.960 0.021 0.000 0.168 1085 G HA3 -0.149 3.823 3.960 0.021 0.000 0.168 1085 G C 0.190 175.075 174.900 -0.025 0.000 1.006 1085 G CA -0.743 44.359 45.100 0.003 0.000 0.684 1085 G HN 0.017 nan 8.290 nan 0.000 0.489 1086 I N 1.295 121.834 120.570 -0.051 0.000 2.618 1086 I HA 0.306 4.488 4.170 0.021 0.000 0.284 1086 I C 1.264 177.297 176.117 -0.140 0.000 1.146 1086 I CA 0.302 61.486 61.300 -0.194 0.000 1.425 1086 I CB 0.951 38.707 38.000 -0.406 0.000 1.383 1086 I HN 0.087 nan 8.210 nan 0.000 0.562 1087 R N 2.966 123.362 120.500 -0.173 0.000 2.469 1087 R HA 0.191 4.543 4.340 0.021 0.000 0.250 1087 R C -0.228 176.058 176.300 -0.024 0.000 0.909 1087 R CA 0.211 56.298 56.100 -0.022 0.000 1.050 1087 R CB 0.519 30.821 30.300 0.002 0.000 1.256 1087 R HN 0.543 nan 8.270 nan 0.000 0.550 1088 T N 1.308 115.725 114.554 -0.228 0.000 2.841 1088 T HA 0.587 4.949 4.350 0.021 0.000 0.285 1088 T C -0.927 173.580 174.700 -0.322 0.000 0.991 1088 T CA -0.315 61.710 62.100 -0.126 0.000 0.966 1088 T CB 1.237 70.060 68.868 -0.076 0.000 0.962 1088 T HN -0.176 nan 8.240 nan 0.000 0.438 1089 F N 2.432 122.381 119.950 -0.002 0.000 2.507 1089 F HA 0.621 5.162 4.527 0.023 0.000 0.325 1089 F C -0.261 175.537 175.800 -0.004 0.000 1.116 1089 F CA -1.167 56.832 58.000 -0.003 0.000 0.930 1089 F CB 1.472 40.466 39.000 -0.011 0.000 1.146 1089 F HN 0.234 nan 8.300 nan 0.000 0.447 1090 L N 3.939 125.250 121.223 0.147 0.000 2.343 1090 L HA 0.531 4.884 4.340 0.021 0.000 0.278 1090 L C -0.248 176.673 176.870 0.085 0.000 0.996 1090 L CA -0.714 54.178 54.840 0.088 0.000 0.831 1090 L CB 1.974 44.056 42.059 0.039 0.000 1.232 1090 L HN 0.590 nan 8.230 nan 0.000 0.413 1091 R N 4.028 124.571 120.500 0.071 0.000 2.297 1091 R HA 0.526 4.879 4.340 0.021 0.000 0.308 1091 R C -0.982 175.338 176.300 0.033 0.000 1.029 1091 R CA -0.417 55.715 56.100 0.053 0.000 0.929 1091 R CB 1.246 31.570 30.300 0.040 0.000 1.046 1091 R HN 0.518 nan 8.270 nan 0.000 0.461 1092 I N 4.128 124.715 120.570 0.028 0.000 2.465 1092 I HA 0.607 4.789 4.170 0.021 0.000 0.291 1092 I C -0.619 175.506 176.117 0.014 0.000 1.014 1092 I CA -0.084 61.226 61.300 0.017 0.000 1.093 1092 I CB 1.511 39.517 38.000 0.011 0.000 1.267 1092 I HN 0.900 nan 8.210 nan 0.000 0.431 1093 G N 4.632 113.439 108.800 0.012 0.000 2.870 1093 G HA2 0.678 4.650 3.960 0.021 0.000 0.299 1093 G HA3 0.678 4.650 3.960 0.021 0.000 0.299 1093 G C -1.127 173.780 174.900 0.011 0.000 1.324 1093 G CA -0.302 44.805 45.100 0.011 0.000 0.808 1093 G HN 0.610 nan 8.290 nan 0.000 0.535 1094 T N -2.928 111.634 114.554 0.014 0.000 2.908 1094 T HA 0.756 5.118 4.350 0.021 0.000 0.290 1094 T C -0.620 174.095 174.700 0.025 0.000 1.034 1094 T CA -0.646 61.465 62.100 0.018 0.000 1.010 1094 T CB 2.128 71.007 68.868 0.018 0.000 1.068 1094 T HN 0.941 nan 8.240 nan 0.000 0.481 1095 T N -0.095 114.472 114.554 0.022 0.000 2.889 1095 T HA 0.664 5.027 4.350 0.021 0.000 0.315 1095 T C -0.544 174.164 174.700 0.013 0.000 1.291 1095 T CA -0.414 61.697 62.100 0.018 0.000 1.028 1095 T CB 1.385 70.255 68.868 0.004 0.000 1.235 1095 T HN 1.184 nan 8.240 nan 0.000 0.491 1096 G N 1.897 110.706 108.800 0.015 0.000 2.377 1096 G HA2 0.628 4.600 3.960 0.021 0.000 0.316 1096 G HA3 0.628 4.600 3.960 0.021 0.000 0.316 1096 G C 0.137 175.036 174.900 -0.002 0.000 1.115 1096 G CA -0.184 44.923 45.100 0.011 0.000 0.952 1096 G HN 0.993 nan 8.290 nan 0.000 0.441 1097 A N 2.348 125.145 122.820 -0.038 0.000 2.462 1097 A HA 0.496 4.828 4.320 0.021 0.000 0.243 1097 A C 1.181 178.720 177.584 -0.076 0.000 1.076 1097 A CA -0.207 51.775 52.037 -0.091 0.000 0.773 1097 A CB 0.200 19.120 19.000 -0.132 0.000 1.010 1097 A HN 1.281 nan 8.150 nan 0.000 0.493 1098 I N -2.089 118.412 120.570 -0.115 0.000 4.227 1098 I HA 0.223 4.405 4.170 0.021 0.000 0.334 1098 I C -0.068 176.005 176.117 -0.074 0.000 1.341 1098 I CA -0.295 60.961 61.300 -0.073 0.000 1.123 1098 I CB 0.177 38.113 38.000 -0.107 0.000 1.097 1098 I HN 0.348 nan 8.210 nan 0.000 0.399 1099 Q N 3.117 122.830 119.800 -0.145 0.000 2.257 1099 Q HA 0.347 4.699 4.340 0.021 0.000 0.255 1099 Q C -1.756 174.132 176.000 -0.187 0.000 0.920 1099 Q CA -2.072 53.638 55.803 -0.154 0.000 0.927 1099 Q CB 1.671 30.250 28.738 -0.265 0.000 1.229 1099 Q HN 0.082 nan 8.270 nan 0.000 0.433 1100 P HA -0.168 nan 4.420 nan 0.000 0.222 1100 P C 0.616 177.908 177.300 -0.014 0.000 1.147 1100 P CA 1.452 64.543 63.100 -0.015 0.000 0.790 1100 P CB 0.105 31.832 31.700 0.044 0.000 0.780 1101 H N -1.866 117.182 119.070 -0.037 0.000 2.551 1101 H HA 0.280 4.848 4.556 0.020 0.000 0.266 1101 H C 0.740 176.043 175.328 -0.041 0.000 0.977 1101 H CA -0.300 55.736 56.048 -0.019 0.000 1.163 1101 H CB -0.952 28.811 29.762 0.002 0.000 1.381 1101 H HN 0.060 nan 8.280 nan 0.000 0.581 1102 I N 2.109 122.389 120.570 -0.483 0.000 2.315 1102 I HA 0.172 4.354 4.170 0.021 0.000 0.291 1102 I C -0.424 175.605 176.117 -0.146 0.000 1.006 1102 I CA -0.433 60.622 61.300 -0.408 0.000 1.265 1102 I CB 1.178 38.791 38.000 -0.644 0.000 1.387 1102 I HN 0.310 nan 8.210 nan 0.000 0.475 1103 N N 4.046 122.732 118.700 -0.023 0.000 2.482 1103 N HA 0.399 5.151 4.740 0.021 0.000 0.279 1103 N C -0.778 174.740 175.510 0.012 0.000 1.182 1103 N CA -0.799 52.255 53.050 0.006 0.000 0.969 1103 N CB 1.407 39.917 38.487 0.039 0.000 1.201 1103 N HN 0.207 nan 8.380 nan 0.000 0.523 1104 V N 1.014 120.936 119.914 0.013 0.000 2.599 1104 V HA 0.237 4.369 4.120 0.021 0.000 0.300 1104 V C 1.354 177.466 176.094 0.031 0.000 1.034 1104 V CA 1.467 63.778 62.300 0.017 0.000 1.115 1104 V CB 0.078 31.910 31.823 0.014 0.000 0.934 1104 V HN 1.052 nan 8.190 nan 0.000 0.485 1105 G N 3.810 112.630 108.800 0.034 0.000 2.213 1105 G HA2 -0.182 3.790 3.960 0.021 0.000 0.236 1105 G HA3 -0.182 3.790 3.960 0.021 0.000 0.236 1105 G C -0.033 174.913 174.900 0.075 0.000 0.991 1105 G CA 0.007 45.136 45.100 0.047 0.000 0.629 1105 G HN 0.669 nan 8.290 nan 0.000 0.517 1106 D N 0.125 120.573 120.400 0.079 0.000 2.361 1106 D HA 0.483 5.135 4.640 0.021 0.000 0.239 1106 D C 0.616 176.975 176.300 0.100 0.000 1.200 1106 D CA 0.161 54.227 54.000 0.110 0.000 0.915 1106 D CB 1.525 42.434 40.800 0.183 0.000 1.170 1106 D HN 0.256 nan 8.370 nan 0.000 0.444 1107 V N 1.622 121.595 119.914 0.098 0.000 2.513 1107 V HA 0.420 4.552 4.120 0.021 0.000 0.299 1107 V C -0.011 176.138 176.094 0.092 0.000 1.035 1107 V CA -0.763 61.582 62.300 0.074 0.000 0.889 1107 V CB 1.348 33.200 31.823 0.048 0.000 0.988 1107 V HN 0.267 nan 8.190 nan 0.000 0.440 1108 L N 4.668 125.932 121.223 0.069 0.000 2.362 1108 L HA 0.699 5.051 4.340 0.021 0.000 0.275 1108 L C -0.851 176.040 176.870 0.035 0.000 0.998 1108 L CA -0.868 54.013 54.840 0.068 0.000 0.820 1108 L CB 2.121 44.205 42.059 0.042 0.000 1.270 1108 L HN 0.322 nan 8.230 nan 0.000 0.415 1109 V N 1.317 121.251 119.914 0.033 0.000 2.384 1109 V HA 0.308 4.441 4.120 0.021 0.000 0.287 1109 V C 0.150 176.252 176.094 0.013 0.000 1.020 1109 V CA -0.416 61.893 62.300 0.014 0.000 0.850 1109 V CB 1.764 33.589 31.823 0.003 0.000 0.987 1109 V HN 0.758 nan 8.190 nan 0.000 0.436 1110 T N 3.481 118.038 114.554 0.005 0.000 2.749 1110 T HA 0.198 4.561 4.350 0.021 0.000 0.295 1110 T C 1.343 176.048 174.700 0.007 0.000 0.936 1110 T CA 0.220 62.320 62.100 0.000 0.000 1.060 1110 T CB 1.182 70.044 68.868 -0.009 0.000 0.904 1110 T HN 0.956 nan 8.240 nan 0.000 0.500 1111 T N 0.745 115.306 114.554 0.011 0.000 2.937 1111 T HA 0.478 4.841 4.350 0.021 0.000 0.260 1111 T C 0.732 175.443 174.700 0.017 0.000 1.051 1111 T CA 0.249 62.363 62.100 0.024 0.000 1.141 1111 T CB 0.186 69.073 68.868 0.033 0.000 0.879 1111 T HN 0.745 nan 8.240 nan 0.000 0.459 1112 A N 0.102 122.923 122.820 0.001 0.000 2.608 1112 A HA 0.683 5.015 4.320 0.021 0.000 0.292 1112 A C -1.057 176.509 177.584 -0.029 0.000 1.066 1112 A CA -0.855 51.178 52.037 -0.008 0.000 0.676 1112 A CB 1.351 20.345 19.000 -0.009 0.000 1.277 1112 A HN 0.212 nan 8.150 nan 0.000 0.413 1113 S N -0.140 115.541 115.700 -0.032 0.000 2.503 1113 S HA 0.578 5.060 4.470 0.021 0.000 0.301 1113 S C -0.318 174.235 174.600 -0.078 0.000 1.087 1113 S CA -0.577 57.586 58.200 -0.062 0.000 1.042 1113 S CB 1.662 64.834 63.200 -0.047 0.000 1.043 1113 S HN 0.855 nan 8.310 nan 0.000 0.489 1114 V N 3.371 123.193 119.914 -0.154 0.000 2.521 1114 V HA 0.150 4.282 4.120 0.021 0.000 0.286 1114 V C 0.684 176.702 176.094 -0.128 0.000 1.034 1114 V CA 0.093 62.271 62.300 -0.203 0.000 1.045 1114 V CB -0.120 31.408 31.823 -0.492 0.000 0.974 1114 V HN 0.703 nan 8.190 nan 0.000 0.480 1115 R N 5.326 125.800 120.500 -0.044 0.000 2.891 1115 R HA 0.321 4.673 4.340 0.021 0.000 0.248 1115 R C -0.050 176.283 176.300 0.055 0.000 1.439 1115 R CA -0.122 55.988 56.100 0.017 0.000 1.288 1115 R CB 0.009 30.342 30.300 0.056 0.000 1.212 1115 R HN 0.669 nan 8.270 nan 0.000 0.605 1116 L N 2.087 123.344 121.223 0.057 0.000 2.978 1116 L HA 0.176 4.529 4.340 0.021 0.000 0.239 1116 L C 0.152 177.099 176.870 0.128 0.000 1.293 1116 L CA -0.335 54.600 54.840 0.158 0.000 1.085 1116 L CB -0.720 41.480 42.059 0.235 0.000 1.432 1116 L HN 0.459 nan 8.230 nan 0.000 0.512 1117 D N -1.298 119.156 120.400 0.090 0.000 2.497 1117 D HA 0.331 4.983 4.640 0.021 0.000 0.243 1117 D C 0.675 177.019 176.300 0.073 0.000 1.039 1117 D CA -0.415 53.625 54.000 0.066 0.000 1.052 1117 D CB 1.974 42.795 40.800 0.036 0.000 1.344 1117 D HN -0.059 nan 8.370 nan 0.000 0.553 1118 G N -1.111 107.714 108.800 0.042 0.000 2.743 1118 G HA2 0.242 4.215 3.960 0.021 0.000 0.206 1118 G HA3 0.242 4.215 3.960 0.021 0.000 0.206 1118 G C 1.230 176.109 174.900 -0.034 0.000 1.115 1118 G CA 0.575 45.699 45.100 0.040 0.000 0.782 1118 G HN 0.610 nan 8.290 nan 0.000 0.524 1119 A N 1.645 124.404 122.820 -0.102 0.000 2.014 1119 A HA 0.053 4.385 4.320 0.021 0.000 0.218 1119 A C 2.646 180.297 177.584 0.111 0.000 1.163 1119 A CA 2.173 54.104 52.037 -0.177 0.000 0.652 1119 A CB -0.569 18.387 19.000 -0.074 0.000 0.808 1119 A HN 0.662 nan 8.150 nan 0.000 0.449 1120 S N 0.238 116.023 115.700 0.141 0.000 2.399 1120 S HA -0.103 4.379 4.470 0.021 0.000 0.231 1120 S C 1.746 176.484 174.600 0.230 0.000 1.022 1120 S CA 1.414 59.737 58.200 0.205 0.000 0.983 1120 S CB -0.719 62.554 63.200 0.121 0.000 0.803 1120 S HN 0.445 nan 8.310 nan 0.000 0.480 1121 L N 0.751 122.093 121.223 0.197 0.000 2.362 1121 L HA -0.015 4.338 4.340 0.021 0.000 0.219 1121 L C 2.428 179.403 176.870 0.175 0.000 1.134 1121 L CA 1.139 56.088 54.840 0.182 0.000 0.807 1121 L CB -0.669 41.497 42.059 0.178 0.000 0.927 1121 L HN 0.503 nan 8.230 nan 0.000 0.447 1122 H N -1.858 117.176 119.070 -0.060 0.000 2.555 1122 H HA -0.004 4.562 4.556 0.016 0.000 0.269 1122 H C 1.346 176.359 175.328 -0.526 0.000 0.988 1122 H CA 0.630 56.505 56.048 -0.287 0.000 1.178 1122 H CB 0.396 29.927 29.762 -0.384 0.000 1.373 1122 H HN 0.342 nan 8.280 nan 0.000 0.588 1123 F N -0.263 119.711 119.950 0.040 0.000 2.667 1123 F HA 0.426 4.964 4.527 0.018 0.000 0.288 1123 F C 0.859 176.572 175.800 -0.145 0.000 1.086 1123 F CA 0.034 57.998 58.000 -0.060 0.000 1.297 1123 F CB 1.018 39.967 39.000 -0.085 0.000 1.059 1123 F HN -0.042 nan 8.300 nan 0.000 0.624 1124 A N 0.354 123.197 122.820 0.038 0.000 2.589 1124 A HA 0.612 4.944 4.320 0.021 0.000 0.296 1124 A C -2.815 174.790 177.584 0.035 0.000 1.062 1124 A CA -1.402 50.587 52.037 -0.081 0.000 0.686 1124 A CB 0.664 19.429 19.000 -0.391 0.000 1.282 1124 A HN -0.182 nan 8.150 nan 0.000 0.404 1125 P HA 0.120 nan 4.420 nan 0.000 0.270 1125 P C 0.897 178.277 177.300 0.134 0.000 1.223 1125 P CA -0.230 62.920 63.100 0.085 0.000 0.785 1125 P CB 0.468 32.212 31.700 0.075 0.000 0.923 1126 M N 1.883 121.549 119.600 0.111 0.000 2.144 1126 M HA -0.213 4.279 4.480 0.021 0.000 0.260 1126 M C 1.712 178.087 176.300 0.125 0.000 1.067 1126 M CA 1.839 57.208 55.300 0.115 0.000 1.095 1126 M CB -1.163 31.490 32.600 0.088 0.000 1.365 1126 M HN 0.409 nan 8.290 nan 0.000 0.406 1127 E N -1.047 119.225 120.200 0.119 0.000 2.338 1127 E HA -0.171 4.191 4.350 0.021 0.000 0.197 1127 E C 0.339 177.009 176.600 0.117 0.000 1.007 1127 E CA 0.291 56.750 56.400 0.099 0.000 0.849 1127 E CB -1.056 28.689 29.700 0.076 0.000 0.774 1127 E HN 0.503 nan 8.360 nan 0.000 0.506 1128 F N 4.359 124.329 119.950 0.034 0.000 2.467 1128 F HA 0.223 4.757 4.527 0.013 0.000 0.362 1128 F C -2.017 173.800 175.800 0.029 0.000 1.090 1128 F CA -2.694 55.325 58.000 0.033 0.000 1.202 1128 F CB 0.703 39.728 39.000 0.041 0.000 1.113 1128 F HN -0.168 nan 8.300 nan 0.000 0.541 1129 P HA 0.174 nan 4.420 nan 0.000 0.280 1129 P C -1.291 176.035 177.300 0.043 0.000 1.244 1129 P CA -0.446 62.586 63.100 -0.114 0.000 0.784 1129 P CB 1.280 32.846 31.700 -0.223 0.000 0.913 1130 A N 3.776 126.644 122.820 0.079 0.000 3.037 1130 A HA 0.301 4.633 4.320 0.021 0.000 0.272 1130 A C 0.134 177.745 177.584 0.046 0.000 1.723 1130 A CA -0.372 51.721 52.037 0.094 0.000 1.413 1130 A CB -0.855 18.181 19.000 0.060 0.000 1.112 1130 A HN 0.458 nan 8.150 nan 0.000 0.606 1131 V N 2.079 122.023 119.914 0.050 0.000 2.483 1131 V HA 0.714 4.846 4.120 0.021 0.000 0.295 1131 V C 0.591 176.715 176.094 0.050 0.000 1.035 1131 V CA -0.238 62.079 62.300 0.028 0.000 0.896 1131 V CB 1.402 33.220 31.823 -0.009 0.000 0.986 1131 V HN 0.941 nan 8.190 nan 0.000 0.447 1132 A N 4.903 127.750 122.820 0.045 0.000 2.332 1132 A HA 0.325 4.658 4.320 0.021 0.000 0.258 1132 A C 0.266 177.896 177.584 0.077 0.000 1.087 1132 A CA -0.298 51.770 52.037 0.052 0.000 0.802 1132 A CB 0.223 19.245 19.000 0.037 0.000 1.042 1132 A HN 0.964 nan 8.150 nan 0.000 0.489 1133 D N 0.494 120.942 120.400 0.080 0.000 2.424 1133 D HA 0.009 4.662 4.640 0.021 0.000 0.244 1133 D C 0.529 176.900 176.300 0.119 0.000 1.134 1133 D CA -0.113 53.951 54.000 0.106 0.000 0.881 1133 D CB 0.424 41.278 40.800 0.090 0.000 1.191 1133 D HN 0.430 nan 8.370 nan 0.000 0.445 1134 F N 3.886 123.846 119.950 0.017 0.000 2.146 1134 F HA -0.021 4.517 4.527 0.020 0.000 0.298 1134 F C 2.058 177.865 175.800 0.011 0.000 1.096 1134 F CA 1.503 59.510 58.000 0.011 0.000 1.275 1134 F CB -0.177 38.827 39.000 0.007 0.000 1.008 1134 F HN 0.501 nan 8.300 nan 0.000 0.480 1135 A N -0.545 122.246 122.820 -0.049 0.000 1.898 1135 A HA -0.179 4.154 4.320 0.021 0.000 0.216 1135 A C 2.331 179.826 177.584 -0.149 0.000 1.181 1135 A CA 1.680 53.636 52.037 -0.135 0.000 0.620 1135 A CB -1.654 17.351 19.000 0.008 0.000 0.819 1135 A HN 0.555 nan 8.150 nan 0.000 0.442 1136 C N -1.046 118.210 119.300 -0.074 0.000 2.429 1136 C HA -0.074 4.399 4.460 0.021 0.000 0.277 1136 C C 3.044 177.980 174.990 -0.090 0.000 1.262 1136 C CA 1.561 60.547 59.018 -0.054 0.000 1.733 1136 C CB -1.464 26.275 27.740 -0.001 0.000 2.010 1136 C HN 0.647 nan 8.230 nan 0.000 0.483 1137 T N 0.494 114.974 114.554 -0.123 0.000 2.777 1137 T HA -0.139 4.223 4.350 0.021 0.000 0.266 1137 T C 1.815 176.395 174.700 -0.200 0.000 1.040 1137 T CA 2.048 64.070 62.100 -0.130 0.000 1.141 1137 T CB -0.537 68.276 68.868 -0.092 0.000 0.868 1137 T HN 0.583 nan 8.240 nan 0.000 0.444 1138 T N 2.281 116.614 114.554 -0.369 0.000 2.635 1138 T HA -0.121 4.241 4.350 0.021 0.000 0.267 1138 T C 2.411 176.997 174.700 -0.191 0.000 1.040 1138 T CA 1.382 63.267 62.100 -0.358 0.000 1.156 1138 T CB -0.675 67.866 68.868 -0.545 0.000 0.863 1138 T HN 0.443 nan 8.240 nan 0.000 0.430 1139 A N 1.028 123.754 122.820 -0.157 0.000 1.908 1139 A HA -0.043 4.290 4.320 0.021 0.000 0.218 1139 A C 2.246 179.787 177.584 -0.072 0.000 1.181 1139 A CA 1.262 53.243 52.037 -0.094 0.000 0.627 1139 A CB -0.845 18.112 19.000 -0.072 0.000 0.818 1139 A HN 0.348 nan 8.150 nan 0.000 0.445 1140 L N -0.362 120.818 121.223 -0.071 0.000 2.046 1140 L HA -0.117 4.235 4.340 0.021 0.000 0.208 1140 L C 2.562 179.403 176.870 -0.049 0.000 1.077 1140 L CA 1.619 56.430 54.840 -0.048 0.000 0.747 1140 L CB -0.582 41.453 42.059 -0.040 0.000 0.896 1140 L HN 0.211 nan 8.230 nan 0.000 0.432 1141 V N -0.982 118.893 119.914 -0.065 0.000 2.453 1141 V HA -0.225 3.908 4.120 0.021 0.000 0.247 1141 V C 2.315 178.375 176.094 -0.057 0.000 1.048 1141 V CA 1.476 63.741 62.300 -0.058 0.000 1.049 1141 V CB -0.490 31.296 31.823 -0.063 0.000 0.672 1141 V HN 0.469 nan 8.190 nan 0.000 0.457 1142 E N 0.183 120.345 120.200 -0.063 0.000 2.208 1142 E HA -0.067 4.295 4.350 0.021 0.000 0.193 1142 E C 2.280 178.852 176.600 -0.045 0.000 0.988 1142 E CA 1.018 57.386 56.400 -0.053 0.000 0.828 1142 E CB -0.193 29.474 29.700 -0.056 0.000 0.763 1142 E HN 0.602 nan 8.360 nan 0.000 0.478 1143 A N 1.376 124.170 122.820 -0.043 0.000 1.897 1143 A HA 0.013 4.345 4.320 0.021 0.000 0.215 1143 A C 2.361 179.923 177.584 -0.037 0.000 1.181 1143 A CA 1.300 53.316 52.037 -0.034 0.000 0.620 1143 A CB -0.401 18.583 19.000 -0.026 0.000 0.821 1143 A HN 0.267 nan 8.150 nan 0.000 0.443 1144 A N -0.386 122.408 122.820 -0.042 0.000 1.972 1144 A HA -0.127 4.205 4.320 0.021 0.000 0.219 1144 A C 2.090 179.629 177.584 -0.075 0.000 1.169 1144 A CA 1.932 53.937 52.037 -0.054 0.000 0.635 1144 A CB -0.341 18.631 19.000 -0.047 0.000 0.810 1144 A HN 0.514 nan 8.150 nan 0.000 0.446 1145 K N -0.782 119.580 120.400 -0.064 0.000 2.116 1145 K HA -0.028 4.305 4.320 0.021 0.000 0.203 1145 K C 2.325 178.888 176.600 -0.061 0.000 1.052 1145 K CA 1.093 57.341 56.287 -0.064 0.000 0.952 1145 K CB -0.126 32.343 32.500 -0.052 0.000 0.729 1145 K HN 0.403 nan 8.250 nan 0.000 0.446 1146 S N 0.455 116.124 115.700 -0.052 0.000 2.383 1146 S HA -0.023 4.459 4.470 0.021 0.000 0.227 1146 S C 1.642 176.212 174.600 -0.050 0.000 1.026 1146 S CA 0.894 59.068 58.200 -0.043 0.000 0.981 1146 S CB -0.114 63.067 63.200 -0.032 0.000 0.818 1146 S HN 0.301 nan 8.310 nan 0.000 0.472 1147 I N 0.887 121.418 120.570 -0.065 0.000 3.428 1147 I HA 0.187 4.369 4.170 0.021 0.000 0.286 1147 I C 1.365 177.384 176.117 -0.163 0.000 1.287 1147 I CA 0.439 61.688 61.300 -0.085 0.000 1.396 1147 I CB -0.388 37.575 38.000 -0.062 0.000 1.062 1147 I HN 0.458 nan 8.210 nan 0.000 0.471 1148 G N 2.199 110.912 108.800 -0.146 0.000 2.324 1148 G HA2 -0.147 3.825 3.960 0.021 0.000 0.292 1148 G HA3 -0.147 3.825 3.960 0.021 0.000 0.292 1148 G C 0.106 174.865 174.900 -0.236 0.000 1.079 1148 G CA 0.099 45.106 45.100 -0.154 0.000 1.026 1148 G HN 0.556 nan 8.290 nan 0.000 0.506 1149 A N 0.126 122.801 122.820 -0.241 0.000 2.303 1149 A HA 0.843 5.176 4.320 0.021 0.000 0.317 1149 A C 0.776 178.276 177.584 -0.139 0.000 1.149 1149 A CA 0.285 52.174 52.037 -0.247 0.000 0.822 1149 A CB 0.775 19.652 19.000 -0.205 0.000 1.131 1149 A HN 0.902 nan 8.150 nan 0.000 0.493 1150 T N 2.817 117.311 114.554 -0.100 0.000 2.751 1150 T HA 0.394 4.757 4.350 0.021 0.000 0.290 1150 T C -0.019 174.594 174.700 -0.146 0.000 0.919 1150 T CA 0.677 62.713 62.100 -0.107 0.000 1.136 1150 T CB -0.289 68.556 68.868 -0.040 0.000 0.875 1150 T HN 0.599 nan 8.240 nan 0.000 0.532 1151 T N 4.032 118.432 114.554 -0.258 0.000 2.848 1151 T HA 0.416 4.779 4.350 0.021 0.000 0.285 1151 T C -0.761 173.714 174.700 -0.375 0.000 0.995 1151 T CA -0.790 61.182 62.100 -0.214 0.000 0.970 1151 T CB 0.876 69.678 68.868 -0.110 0.000 0.976 1151 T HN 0.584 nan 8.240 nan 0.000 0.441 1152 H N 0.206 119.284 119.070 0.012 0.000 2.495 1152 H HA 0.675 5.244 4.556 0.021 0.000 0.348 1152 H C -0.641 174.695 175.328 0.012 0.000 1.113 1152 H CA -0.742 55.321 56.048 0.025 0.000 1.195 1152 H CB 1.332 31.114 29.762 0.033 0.000 1.521 1152 H HN 0.310 nan 8.280 nan 0.000 0.509 1153 V N 2.628 122.614 119.914 0.120 0.000 2.495 1153 V HA 0.848 4.981 4.120 0.021 0.000 0.298 1153 V C 0.562 176.696 176.094 0.066 0.000 1.031 1153 V CA 0.054 62.394 62.300 0.067 0.000 0.871 1153 V CB 1.172 33.017 31.823 0.036 0.000 0.988 1153 V HN 1.109 nan 8.190 nan 0.000 0.432 1154 G N 3.124 111.949 108.800 0.043 0.000 2.399 1154 G HA2 0.364 4.336 3.960 0.021 0.000 0.256 1154 G HA3 0.364 4.336 3.960 0.021 0.000 0.256 1154 G C -1.435 173.467 174.900 0.003 0.000 1.236 1154 G CA -0.330 44.788 45.100 0.029 0.000 0.914 1154 G HN 0.557 nan 8.290 nan 0.000 0.482 1155 V N 0.906 120.812 119.914 -0.013 0.000 2.567 1155 V HA 0.667 4.799 4.120 0.021 0.000 0.289 1155 V C 0.246 176.289 176.094 -0.086 0.000 1.049 1155 V CA -0.148 62.126 62.300 -0.044 0.000 0.969 1155 V CB 1.351 33.148 31.823 -0.043 0.000 0.995 1155 V HN 0.779 nan 8.190 nan 0.000 0.471 1156 T N 3.366 117.854 114.554 -0.109 0.000 2.856 1156 T HA 0.650 5.012 4.350 0.021 0.000 0.283 1156 T C -0.064 174.502 174.700 -0.223 0.000 1.008 1156 T CA -0.305 61.706 62.100 -0.149 0.000 0.997 1156 T CB 1.660 70.472 68.868 -0.093 0.000 0.992 1156 T HN 0.910 nan 8.240 nan 0.000 0.454 1157 A N 2.212 124.839 122.820 -0.320 0.000 2.269 1157 A HA 0.601 4.933 4.320 0.021 0.000 0.302 1157 A C 0.375 177.876 177.584 -0.138 0.000 1.266 1157 A CA -0.449 51.353 52.037 -0.391 0.000 0.894 1157 A CB 0.299 18.870 19.000 -0.715 0.000 1.147 1157 A HN 0.627 nan 8.150 nan 0.000 0.537 1158 S N 2.271 117.906 115.700 -0.108 0.000 2.461 1158 S HA 0.504 4.986 4.470 0.021 0.000 0.322 1158 S C -0.074 174.521 174.600 -0.009 0.000 1.063 1158 S CA -0.321 57.857 58.200 -0.035 0.000 1.120 1158 S CB 0.272 63.450 63.200 -0.037 0.000 0.968 1158 S HN 0.904 nan 8.310 nan 0.000 0.467 1159 S N 3.260 118.958 115.700 -0.003 0.000 2.509 1159 S HA 0.351 4.833 4.470 0.021 0.000 0.297 1159 S C 0.576 175.151 174.600 -0.041 0.000 1.118 1159 S CA -0.636 57.544 58.200 -0.035 0.000 1.074 1159 S CB 1.177 64.298 63.200 -0.133 0.000 1.038 1159 S HN 0.721 nan 8.310 nan 0.000 0.498 1160 D N 1.943 122.327 120.400 -0.027 0.000 2.312 1160 D HA 0.059 4.711 4.640 0.021 0.000 0.211 1160 D C 0.784 177.067 176.300 -0.028 0.000 0.964 1160 D CA 0.999 54.992 54.000 -0.012 0.000 0.877 1160 D CB 0.146 40.958 40.800 0.019 0.000 0.924 1160 D HN 0.722 nan 8.370 nan 0.000 0.515 1161 T N -3.606 110.896 114.554 -0.086 0.000 2.893 1161 T HA 0.274 4.636 4.350 0.021 0.000 0.291 1161 T C 0.643 175.275 174.700 -0.113 0.000 1.028 1161 T CA -0.886 61.175 62.100 -0.065 0.000 0.995 1161 T CB 1.382 70.205 68.868 -0.076 0.000 1.051 1161 T HN -0.151 nan 8.240 nan 0.000 0.470 1162 F N 0.686 120.507 119.950 -0.216 0.000 2.206 1162 F HA 0.105 4.645 4.527 0.021 0.000 0.298 1162 F C 1.120 176.610 175.800 -0.517 0.000 1.090 1162 F CA 1.060 58.822 58.000 -0.397 0.000 1.323 1162 F CB -0.173 38.524 39.000 -0.505 0.000 1.028 1162 F HN 0.702 nan 8.300 nan 0.000 0.492 1163 Y N 0.302 120.565 120.300 -0.062 0.000 2.304 1163 Y HA 0.127 4.689 4.550 0.019 0.000 0.265 1163 Y C -0.410 175.318 175.900 -0.287 0.000 1.074 1163 Y CA 0.436 58.450 58.100 -0.143 0.000 1.102 1163 Y CB -2.086 36.374 38.460 0.000 0.000 1.037 1163 Y HN -0.185 nan 8.280 nan 0.000 0.484 1164 P HA -0.090 nan 4.420 nan 0.000 0.217 1164 P C 1.500 178.524 177.300 -0.460 0.000 1.150 1164 P CA 2.184 65.153 63.100 -0.218 0.000 0.832 1164 P CB -0.220 31.410 31.700 -0.117 0.000 0.787 1165 G N -0.133 108.275 108.800 -0.652 0.000 2.509 1165 G HA2 -0.189 3.784 3.960 0.021 0.000 0.218 1165 G HA3 -0.189 3.784 3.960 0.021 0.000 0.218 1165 G C 1.371 175.824 174.900 -0.744 0.000 1.124 1165 G CA 0.254 44.689 45.100 -1.108 0.000 0.776 1165 G HN 0.369 nan 8.290 nan 0.000 0.547 1166 Q N -0.572 118.788 119.800 -0.734 0.000 2.188 1166 Q HA 0.194 4.546 4.340 0.021 0.000 0.212 1166 Q C -0.046 175.605 176.000 -0.582 0.000 0.846 1166 Q CA -0.278 54.853 55.803 -1.120 0.000 0.989 1166 Q CB 0.499 28.456 28.738 -1.301 0.000 1.114 1166 Q HN 0.576 nan 8.270 nan 0.000 0.488 1167 E N 1.642 121.633 120.200 -0.349 0.000 2.252 1167 E HA -0.226 4.136 4.350 0.021 0.000 0.218 1167 E C -0.957 175.466 176.600 -0.296 0.000 1.253 1167 E CA 0.150 56.395 56.400 -0.259 0.000 0.705 1167 E CB -0.352 29.337 29.700 -0.018 0.000 1.172 1167 E HN 0.319 nan 8.360 nan 0.000 0.369 1168 R N 0.298 120.616 120.500 -0.304 0.000 2.312 1168 R HA 0.226 4.578 4.340 0.021 0.000 0.311 1168 R C 0.243 176.429 176.300 -0.190 0.000 1.004 1168 R CA -0.238 55.781 56.100 -0.135 0.000 0.902 1168 R CB 0.537 30.838 30.300 0.002 0.000 1.073 1168 R HN 0.208 nan 8.270 nan 0.000 0.457 1169 Y N -0.481 119.854 120.300 0.059 0.000 2.481 1169 Y HA 0.036 4.598 4.550 0.021 0.000 0.258 1169 Y C 0.811 176.733 175.900 0.036 0.000 1.103 1169 Y CA -0.033 58.091 58.100 0.041 0.000 1.287 1169 Y CB 0.530 39.006 38.460 0.026 0.000 1.108 1169 Y HN 0.491 nan 8.280 nan 0.000 0.529 1170 D N 1.550 122.062 120.400 0.186 0.000 2.801 1170 D HA 0.071 4.724 4.640 0.021 0.000 0.232 1170 D C 0.079 176.420 176.300 0.069 0.000 1.128 1170 D CA 0.250 54.326 54.000 0.126 0.000 1.003 1170 D CB -0.262 40.618 40.800 0.134 0.000 1.110 1170 D HN 0.270 nan 8.370 nan 0.000 0.477 1171 T N -2.578 111.988 114.554 0.020 0.000 2.858 1171 T HA 0.157 4.519 4.350 0.021 0.000 0.285 1171 T C 1.061 175.753 174.700 -0.014 0.000 1.052 1171 T CA -0.799 61.257 62.100 -0.073 0.000 1.009 1171 T CB 0.625 69.427 68.868 -0.110 0.000 1.241 1171 T HN 0.068 nan 8.240 nan 0.000 0.542 1172 Y N 1.525 121.751 120.300 -0.124 0.000 2.128 1172 Y HA -0.118 4.444 4.550 0.019 0.000 0.284 1172 Y C 2.756 178.633 175.900 -0.039 0.000 1.154 1172 Y CA 2.679 60.734 58.100 -0.075 0.000 1.149 1172 Y CB -0.633 37.777 38.460 -0.085 0.000 0.976 1172 Y HN 0.732 nan 8.280 nan 0.000 0.505 1173 S N -1.163 114.437 115.700 -0.167 0.000 2.425 1173 S HA 0.168 4.650 4.470 0.021 0.000 0.225 1173 S C 1.929 176.465 174.600 -0.107 0.000 1.024 1173 S CA 0.643 58.715 58.200 -0.215 0.000 0.951 1173 S CB -0.603 62.572 63.200 -0.042 0.000 0.796 1173 S HN 1.041 nan 8.310 nan 0.000 0.498 1174 G N 2.013 110.796 108.800 -0.029 0.000 2.155 1174 G HA2 -0.326 3.647 3.960 0.021 0.000 0.257 1174 G HA3 -0.326 3.647 3.960 0.021 0.000 0.257 1174 G C 0.039 175.030 174.900 0.152 0.000 0.983 1174 G CA 0.464 45.602 45.100 0.063 0.000 0.676 1174 G HN 1.024 nan 8.290 nan 0.000 0.528 1175 R N -1.280 119.271 120.500 0.085 0.000 2.778 1175 R HA 0.826 5.178 4.340 0.021 0.000 0.277 1175 R C -0.960 175.363 176.300 0.038 0.000 0.977 1175 R CA -1.015 55.152 56.100 0.112 0.000 0.950 1175 R CB 2.269 32.611 30.300 0.070 0.000 1.165 1175 R HN 0.236 nan 8.270 nan 0.000 0.474 1176 V N 2.697 122.648 119.914 0.061 0.000 2.588 1176 V HA 0.268 4.400 4.120 0.021 0.000 0.304 1176 V C -0.074 176.074 176.094 0.090 0.000 1.042 1176 V CA -1.077 61.222 62.300 -0.001 0.000 0.877 1176 V CB 1.851 33.577 31.823 -0.161 0.000 0.996 1176 V HN 0.693 nan 8.190 nan 0.000 0.425 1177 V N 5.541 125.525 119.914 0.116 0.000 2.999 1177 V HA 0.071 4.203 4.120 0.021 0.000 0.307 1177 V C 1.833 177.991 176.094 0.106 0.000 1.084 1177 V CA 0.644 63.017 62.300 0.122 0.000 1.155 1177 V CB 0.898 32.812 31.823 0.152 0.000 0.975 1177 V HN 0.950 nan 8.190 nan 0.000 0.490 1178 R N 3.092 123.626 120.500 0.057 0.000 2.159 1178 R HA -0.252 4.100 4.340 0.021 0.000 0.249 1178 R C 2.367 178.651 176.300 -0.027 0.000 1.136 1178 R CA 2.744 58.856 56.100 0.019 0.000 0.951 1178 R CB -0.389 29.913 30.300 0.003 0.000 0.876 1178 R HN 0.818 nan 8.270 nan 0.000 0.440 1179 R N -0.820 119.625 120.500 -0.092 0.000 2.119 1179 R HA -0.192 4.161 4.340 0.021 0.000 0.246 1179 R C 1.589 177.672 176.300 -0.361 0.000 1.146 1179 R CA 2.200 58.127 56.100 -0.288 0.000 0.962 1179 R CB -0.226 29.792 30.300 -0.469 0.000 0.863 1179 R HN 0.258 nan 8.270 nan 0.000 0.442 1180 F N 0.216 120.184 119.950 0.029 0.000 2.749 1180 F HA 0.261 4.809 4.527 0.035 0.000 0.300 1180 F C 0.632 176.435 175.800 0.005 0.000 1.103 1180 F CA -0.088 57.930 58.000 0.030 0.000 1.342 1180 F CB 0.179 39.201 39.000 0.037 0.000 1.098 1180 F HN -0.172 nan 8.300 nan 0.000 0.586 1181 K N 0.544 121.031 120.400 0.146 0.000 2.402 1181 K HA 0.336 4.668 4.320 0.021 0.000 0.285 1181 K C 1.157 177.803 176.600 0.076 0.000 1.054 1181 K CA 0.895 57.264 56.287 0.137 0.000 1.001 1181 K CB -0.040 32.535 32.500 0.126 0.000 0.946 1181 K HN 0.373 nan 8.250 nan 0.000 0.473 1182 G N 2.387 111.246 108.800 0.098 0.000 2.159 1182 G HA2 -0.338 3.634 3.960 0.021 0.000 0.256 1182 G HA3 -0.338 3.634 3.960 0.021 0.000 0.256 1182 G C 0.764 175.623 174.900 -0.068 0.000 0.977 1182 G CA 0.742 45.856 45.100 0.023 0.000 0.652 1182 G HN 0.744 nan 8.290 nan 0.000 0.531 1183 S N -0.702 114.960 115.700 -0.064 0.000 2.406 1183 S HA 0.085 4.568 4.470 0.021 0.000 0.228 1183 S C 2.252 176.617 174.600 -0.393 0.000 1.020 1183 S CA 1.600 59.615 58.200 -0.307 0.000 0.965 1183 S CB -0.213 62.964 63.200 -0.039 0.000 0.798 1183 S HN 0.698 nan 8.310 nan 0.000 0.488 1184 M N 1.688 121.307 119.600 0.032 0.000 2.077 1184 M HA -0.082 4.411 4.480 0.021 0.000 0.261 1184 M C 2.393 178.732 176.300 0.067 0.000 1.070 1184 M CA 2.116 57.540 55.300 0.206 0.000 1.125 1184 M CB -0.322 32.452 32.600 0.290 0.000 1.339 1184 M HN 0.489 nan 8.290 nan 0.000 0.409 1185 E N 0.093 120.302 120.200 0.015 0.000 2.130 1185 E HA -0.273 4.089 4.350 0.021 0.000 0.196 1185 E C 1.654 178.220 176.600 -0.058 0.000 0.998 1185 E CA 1.928 58.324 56.400 -0.007 0.000 0.806 1185 E CB -0.070 29.624 29.700 -0.010 0.000 0.738 1185 E HN 0.665 nan 8.360 nan 0.000 0.459 1186 E N -0.494 119.596 120.200 -0.184 0.000 2.072 1186 E HA -0.168 4.194 4.350 0.021 0.000 0.191 1186 E C 1.834 178.343 176.600 -0.151 0.000 0.985 1186 E CA 1.328 57.569 56.400 -0.265 0.000 0.801 1186 E CB -0.206 29.195 29.700 -0.499 0.000 0.750 1186 E HN 0.477 nan 8.360 nan 0.000 0.452 1187 W N 1.465 122.774 121.300 0.016 0.000 2.358 1187 W HA -0.173 4.490 4.660 0.006 0.000 0.303 1187 W C 2.474 178.965 176.519 -0.046 0.000 1.208 1187 W CA 0.259 57.586 57.345 -0.030 0.000 1.274 1187 W CB -0.202 29.204 29.460 -0.090 0.000 1.138 1187 W HN 0.084 nan 8.180 nan 0.000 0.515 1188 Q N 0.450 120.345 119.800 0.159 0.000 2.061 1188 Q HA -0.214 4.138 4.340 0.021 0.000 0.204 1188 Q C 2.465 178.506 176.000 0.070 0.000 0.984 1188 Q CA 1.830 57.683 55.803 0.083 0.000 0.846 1188 Q CB -0.679 28.093 28.738 0.057 0.000 0.902 1188 Q HN 0.347 nan 8.270 nan 0.000 0.421 1189 A N 0.320 123.172 122.820 0.053 0.000 2.067 1189 A HA -0.084 4.248 4.320 0.021 0.000 0.219 1189 A C 1.812 179.428 177.584 0.053 0.000 1.158 1189 A CA 1.010 53.069 52.037 0.038 0.000 0.661 1189 A CB -0.257 18.749 19.000 0.011 0.000 0.801 1189 A HN 0.296 nan 8.150 nan 0.000 0.452 1190 M N -1.535 118.118 119.600 0.090 0.000 2.495 1190 M HA 0.192 4.684 4.480 0.021 0.000 0.237 1190 M C 1.287 177.641 176.300 0.090 0.000 1.131 1190 M CA 0.760 56.124 55.300 0.106 0.000 1.032 1190 M CB 0.439 33.148 32.600 0.181 0.000 1.513 1190 M HN 0.591 nan 8.290 nan 0.000 0.488 1191 G N 0.615 109.462 108.800 0.078 0.000 2.157 1191 G HA2 -0.195 3.777 3.960 0.021 0.000 0.239 1191 G HA3 -0.195 3.777 3.960 0.021 0.000 0.239 1191 G C 0.043 174.967 174.900 0.040 0.000 0.982 1191 G CA -0.242 44.894 45.100 0.060 0.000 0.650 1191 G HN 0.291 nan 8.290 nan 0.000 0.527 1192 V N 1.995 121.930 119.914 0.036 0.000 2.585 1192 V HA 0.239 4.371 4.120 0.021 0.000 0.296 1192 V C 1.856 177.900 176.094 -0.084 0.000 1.035 1192 V CA 0.966 63.241 62.300 -0.040 0.000 1.084 1192 V CB 1.201 32.979 31.823 -0.075 0.000 0.953 1192 V HN 0.382 nan 8.190 nan 0.000 0.483 1193 M N 3.075 122.608 119.600 -0.111 0.000 2.160 1193 M HA 0.072 4.564 4.480 0.021 0.000 0.264 1193 M C 0.687 176.876 176.300 -0.185 0.000 1.073 1193 M CA 1.242 56.461 55.300 -0.136 0.000 1.142 1193 M CB -0.012 32.526 32.600 -0.104 0.000 1.358 1193 M HN 0.960 nan 8.290 nan 0.000 0.422 1194 N N -1.739 116.829 118.700 -0.220 0.000 2.927 1194 N HA 0.180 4.932 4.740 0.021 0.000 0.248 1194 N C -1.972 173.361 175.510 -0.296 0.000 1.443 1194 N CA -0.660 52.260 53.050 -0.217 0.000 0.870 1194 N CB 1.102 39.522 38.487 -0.113 0.000 1.444 1194 N HN -0.094 nan 8.380 nan 0.000 0.519 1195 Y N -0.107 120.128 120.300 -0.107 0.000 2.342 1195 Y HA 0.448 5.009 4.550 0.017 0.000 0.334 1195 Y C 0.484 176.315 175.900 -0.115 0.000 1.067 1195 Y CA -0.141 57.878 58.100 -0.135 0.000 1.128 1195 Y CB 1.398 39.759 38.460 -0.166 0.000 1.200 1195 Y HN 0.781 nan 8.280 nan 0.000 0.464 1196 E N 0.087 120.332 120.200 0.076 0.000 2.391 1196 E HA 0.556 4.919 4.350 0.021 0.000 0.256 1196 E C -1.020 175.589 176.600 0.015 0.000 0.975 1196 E CA -0.751 55.668 56.400 0.031 0.000 0.881 1196 E CB 1.202 30.911 29.700 0.015 0.000 1.728 1196 E HN 0.448 nan 8.360 nan 0.000 0.446 1197 M N -0.595 119.012 119.600 0.012 0.000 2.410 1197 M HA 0.341 4.833 4.480 0.021 0.000 0.376 1197 M C -0.243 176.058 176.300 0.002 0.000 1.051 1197 M CA 0.227 55.530 55.300 0.005 0.000 0.949 1197 M CB 0.750 33.361 32.600 0.018 0.000 1.577 1197 M HN 0.534 nan 8.290 nan 0.000 0.560 1198 E N -0.934 119.265 120.200 -0.001 0.000 2.576 1198 E HA 0.068 4.430 4.350 0.021 0.000 0.214 1198 E C 1.763 178.353 176.600 -0.016 0.000 0.859 1198 E CA 0.593 56.990 56.400 -0.006 0.000 1.399 1198 E CB 0.431 30.131 29.700 -0.000 0.000 1.374 1198 E HN 0.298 nan 8.360 nan 0.000 0.718 1199 S N 0.956 116.646 115.700 -0.016 0.000 2.368 1199 S HA -0.099 4.384 4.470 0.021 0.000 0.224 1199 S C 2.255 176.840 174.600 -0.024 0.000 1.029 1199 S CA 0.979 59.166 58.200 -0.021 0.000 0.988 1199 S CB -0.355 62.834 63.200 -0.020 0.000 0.838 1199 S HN 0.225 nan 8.310 nan 0.000 0.462 1200 A N 1.775 124.584 122.820 -0.018 0.000 1.940 1200 A HA -0.067 4.265 4.320 0.021 0.000 0.219 1200 A C 2.416 179.997 177.584 -0.006 0.000 1.176 1200 A CA 2.221 54.256 52.037 -0.004 0.000 0.631 1200 A CB -1.655 17.347 19.000 0.004 0.000 0.814 1200 A HN 0.591 nan 8.150 nan 0.000 0.446 1201 T N -0.147 114.395 114.554 -0.021 0.000 2.732 1201 T HA -0.089 4.273 4.350 0.021 0.000 0.261 1201 T C 1.881 176.497 174.700 -0.139 0.000 1.040 1201 T CA 1.391 63.464 62.100 -0.045 0.000 1.145 1201 T CB -0.418 68.433 68.868 -0.027 0.000 0.866 1201 T HN 0.361 nan 8.240 nan 0.000 0.427 1202 L N 1.104 122.251 121.223 -0.127 0.000 2.012 1202 L HA -0.025 4.327 4.340 0.021 0.000 0.210 1202 L C 2.164 178.933 176.870 -0.169 0.000 1.073 1202 L CA 1.731 56.463 54.840 -0.180 0.000 0.748 1202 L CB -0.658 41.333 42.059 -0.114 0.000 0.891 1202 L HN 0.239 nan 8.230 nan 0.000 0.431 1203 L N -1.316 119.857 121.223 -0.084 0.000 2.093 1203 L HA -0.153 4.199 4.340 0.021 0.000 0.208 1203 L C 2.328 179.192 176.870 -0.009 0.000 1.085 1203 L CA 1.537 56.357 54.840 -0.033 0.000 0.755 1203 L CB -1.053 41.009 42.059 0.004 0.000 0.904 1203 L HN 0.311 nan 8.230 nan 0.000 0.435 1204 T N 0.520 115.064 114.554 -0.018 0.000 2.770 1204 T HA -0.184 4.179 4.350 0.021 0.000 0.263 1204 T C 1.827 176.436 174.700 -0.152 0.000 1.039 1204 T CA 1.734 63.845 62.100 0.019 0.000 1.142 1204 T CB -0.208 68.696 68.868 0.060 0.000 0.868 1204 T HN 0.435 nan 8.240 nan 0.000 0.435 1205 M N -0.044 119.329 119.600 -0.379 0.000 2.394 1205 M HA 0.073 4.565 4.480 0.021 0.000 0.264 1205 M C 2.021 178.051 176.300 -0.449 0.000 1.073 1205 M CA 1.214 56.061 55.300 -0.755 0.000 1.111 1205 M CB -0.874 30.790 32.600 -1.561 0.000 1.401 1205 M HN 0.158 nan 8.290 nan 0.000 0.448 1206 C N 1.091 120.221 119.300 -0.284 0.000 2.538 1206 C HA 0.285 4.757 4.460 0.021 0.000 0.281 1206 C C 3.202 178.172 174.990 -0.033 0.000 1.320 1206 C CA 0.857 59.781 59.018 -0.157 0.000 1.714 1206 C CB -0.780 26.887 27.740 -0.122 0.000 2.095 1206 C HN 0.745 nan 8.230 nan 0.000 0.497 1207 A N 0.912 123.749 122.820 0.028 0.000 2.067 1207 A HA -0.109 4.223 4.320 0.021 0.000 0.219 1207 A C 2.125 179.803 177.584 0.157 0.000 1.158 1207 A CA 2.026 54.150 52.037 0.144 0.000 0.661 1207 A CB -0.529 18.627 19.000 0.259 0.000 0.801 1207 A HN 0.701 nan 8.150 nan 0.000 0.452 1208 S N -2.040 113.648 115.700 -0.020 0.000 2.556 1208 S HA 0.155 4.637 4.470 0.021 0.000 0.216 1208 S C 1.040 175.604 174.600 -0.060 0.000 0.970 1208 S CA 0.295 58.400 58.200 -0.158 0.000 0.912 1208 S CB 0.075 62.987 63.200 -0.479 0.000 0.790 1208 S HN 0.613 nan 8.310 nan 0.000 0.504 1209 Q N 0.350 120.135 119.800 -0.025 0.000 2.118 1209 Q HA 0.353 4.706 4.340 0.021 0.000 0.219 1209 Q C 0.488 176.506 176.000 0.029 0.000 0.794 1209 Q CA 0.066 55.871 55.803 0.003 0.000 1.035 1209 Q CB 1.162 29.895 28.738 -0.008 0.000 1.177 1209 Q HN 0.647 nan 8.270 nan 0.000 0.478 1210 G N 1.642 110.468 108.800 0.044 0.000 2.256 1210 G HA2 -0.256 3.717 3.960 0.021 0.000 0.272 1210 G HA3 -0.256 3.717 3.960 0.021 0.000 0.272 1210 G C -0.376 174.567 174.900 0.071 0.000 1.076 1210 G CA 0.079 45.214 45.100 0.059 0.000 0.882 1210 G HN 0.230 nan 8.290 nan 0.000 0.497 1211 L N -0.571 120.697 121.223 0.076 0.000 2.365 1211 L HA 0.625 4.978 4.340 0.021 0.000 0.273 1211 L C 0.805 177.751 176.870 0.126 0.000 1.000 1211 L CA -1.120 53.794 54.840 0.123 0.000 0.819 1211 L CB 1.700 43.842 42.059 0.140 0.000 1.284 1211 L HN 0.112 nan 8.230 nan 0.000 0.418 1212 R N 2.156 122.747 120.500 0.151 0.000 2.308 1212 R HA 0.759 5.112 4.340 0.021 0.000 0.305 1212 R C -0.619 175.781 176.300 0.167 0.000 1.053 1212 R CA -0.427 55.748 56.100 0.126 0.000 0.957 1212 R CB 1.433 31.787 30.300 0.089 0.000 1.022 1212 R HN 0.684 nan 8.270 nan 0.000 0.461 1213 A N 1.583 124.474 122.820 0.118 0.000 2.486 1213 A HA 0.770 5.103 4.320 0.021 0.000 0.300 1213 A C -0.704 176.922 177.584 0.069 0.000 1.048 1213 A CA -0.644 51.462 52.037 0.114 0.000 0.696 1213 A CB 2.164 21.205 19.000 0.068 0.000 1.278 1213 A HN 0.761 nan 8.150 nan 0.000 0.405 1214 G N -0.140 108.698 108.800 0.063 0.000 2.574 1214 G HA2 0.684 4.657 3.960 0.021 0.000 0.299 1214 G HA3 0.684 4.657 3.960 0.021 0.000 0.299 1214 G C -1.159 173.760 174.900 0.031 0.000 1.298 1214 G CA -0.590 44.530 45.100 0.033 0.000 0.952 1214 G HN 1.101 nan 8.290 nan 0.000 0.477 1215 M N 1.747 121.357 119.600 0.017 0.000 2.213 1215 M HA 0.692 5.184 4.480 0.021 0.000 0.286 1215 M C -1.790 174.516 176.300 0.009 0.000 1.008 1215 M CA -0.810 54.499 55.300 0.014 0.000 0.937 1215 M CB 1.900 34.504 32.600 0.007 0.000 1.600 1215 M HN 0.688 nan 8.290 nan 0.000 0.450 1216 V N 4.140 124.061 119.914 0.012 0.000 2.925 1216 V HA 1.048 5.180 4.120 0.021 0.000 0.311 1216 V C -1.754 174.349 176.094 0.014 0.000 1.104 1216 V CA 0.134 62.441 62.300 0.012 0.000 0.954 1216 V CB 2.032 33.861 31.823 0.010 0.000 1.022 1216 V HN 1.219 nan 8.190 nan 0.000 0.427 1217 A N 3.685 126.515 122.820 0.016 0.000 2.547 1217 A HA 0.853 5.185 4.320 0.021 0.000 0.297 1217 A C -0.290 177.308 177.584 0.023 0.000 1.056 1217 A CA -0.078 51.969 52.037 0.016 0.000 0.688 1217 A CB 1.700 20.706 19.000 0.011 0.000 1.282 1217 A HN 1.636 nan 8.150 nan 0.000 0.400 1218 G N 0.372 109.185 108.800 0.022 0.000 2.356 1218 G HA2 0.521 4.494 3.960 0.021 0.000 0.298 1218 G HA3 0.521 4.494 3.960 0.021 0.000 0.298 1218 G C -0.318 174.595 174.900 0.021 0.000 1.145 1218 G CA -0.326 44.790 45.100 0.027 0.000 0.850 1218 G HN 0.969 nan 8.290 nan 0.000 0.487 1219 V N 3.281 123.210 119.914 0.024 0.000 2.470 1219 V HA 0.090 4.223 4.120 0.021 0.000 0.276 1219 V C 1.194 177.296 176.094 0.014 0.000 1.040 1219 V CA 0.157 62.464 62.300 0.013 0.000 1.008 1219 V CB 0.806 32.631 31.823 0.004 0.000 0.990 1219 V HN 0.782 nan 8.190 nan 0.000 0.477 1220 I N 3.659 124.237 120.570 0.014 0.000 4.181 1220 I HA 0.521 4.704 4.170 0.021 0.000 0.331 1220 I C 0.239 176.367 176.117 0.018 0.000 1.312 1220 I CA 0.413 61.723 61.300 0.017 0.000 1.146 1220 I CB 0.923 38.935 38.000 0.021 0.000 1.074 1220 I HN 0.388 nan 8.210 nan 0.000 0.402 1221 V N 0.956 120.879 119.914 0.014 0.000 3.147 1221 V HA 0.489 4.622 4.120 0.021 0.000 0.299 1221 V C -1.913 174.181 176.094 0.001 0.000 1.302 1221 V CA -0.594 61.714 62.300 0.014 0.000 1.015 1221 V CB 2.299 34.136 31.823 0.025 0.000 1.086 1221 V HN 0.348 nan 8.190 nan 0.000 0.437 1222 N N 4.379 123.079 118.700 0.000 0.000 2.392 1222 N HA 0.427 5.180 4.740 0.021 0.000 0.283 1222 N C 0.447 175.961 175.510 0.007 0.000 1.003 1222 N CA -0.605 52.440 53.050 -0.010 0.000 0.892 1222 N CB 1.955 40.429 38.487 -0.021 0.000 1.193 1222 N HN 0.622 nan 8.380 nan 0.000 0.487 1223 R N 0.935 121.444 120.500 0.015 0.000 2.276 1223 R HA -0.017 4.336 4.340 0.021 0.000 0.203 1223 R C 1.353 177.678 176.300 0.042 0.000 1.017 1223 R CA 0.744 56.867 56.100 0.039 0.000 1.010 1223 R CB -0.628 29.720 30.300 0.080 0.000 0.900 1223 R HN 0.694 nan 8.270 nan 0.000 0.469 1224 T N -1.617 112.952 114.554 0.026 0.000 3.113 1224 T HA -0.074 4.288 4.350 0.021 0.000 0.263 1224 T C 1.598 176.314 174.700 0.027 0.000 1.143 1224 T CA 0.780 62.896 62.100 0.027 0.000 1.090 1224 T CB 0.121 68.999 68.868 0.017 0.000 0.922 1224 T HN 0.416 nan 8.240 nan 0.000 0.521 1225 Q N 0.401 120.216 119.800 0.026 0.000 2.459 1225 Q HA 0.198 4.550 4.340 0.021 0.000 0.260 1225 Q C 0.498 176.517 176.000 0.031 0.000 0.828 1225 Q CA -0.351 55.468 55.803 0.025 0.000 0.987 1225 Q CB 0.312 29.062 28.738 0.020 0.000 1.216 1225 Q HN 0.718 nan 8.270 nan 0.000 0.558 1226 Q N -0.319 119.501 119.800 0.033 0.000 2.377 1226 Q HA 0.407 4.759 4.340 0.021 0.000 0.279 1226 Q C -0.481 175.543 176.000 0.041 0.000 1.049 1226 Q CA -0.594 55.233 55.803 0.040 0.000 0.825 1226 Q CB 1.703 30.464 28.738 0.038 0.000 1.401 1226 Q HN -0.004 nan 8.270 nan 0.000 0.404 1227 E N 0.848 121.079 120.200 0.051 0.000 2.107 1227 E HA 0.095 4.457 4.350 0.021 0.000 0.191 1227 E C 0.010 176.633 176.600 0.037 0.000 0.982 1227 E CA 0.876 57.299 56.400 0.040 0.000 0.809 1227 E CB 0.427 30.172 29.700 0.075 0.000 0.756 1227 E HN 0.457 nan 8.360 nan 0.000 0.459 1228 I N 0.699 121.314 120.570 0.074 0.000 2.686 1228 I HA 0.219 4.401 4.170 0.021 0.000 0.295 1228 I C -2.362 173.800 176.117 0.076 0.000 1.114 1228 I CA -2.595 58.767 61.300 0.104 0.000 1.038 1228 I CB 2.402 40.495 38.000 0.157 0.000 1.238 1228 I HN -0.136 nan 8.210 nan 0.000 0.420 1239 S N 0.675 116.277 115.700 -0.162 0.000 2.576 1239 S HA 0.135 4.618 4.470 0.021 0.000 0.276 1239 S C 0.855 175.339 174.600 -0.194 0.000 1.339 1239 S CA 0.208 58.305 58.200 -0.172 0.000 1.039 1239 S CB 0.347 63.508 63.200 -0.065 0.000 0.902 1239 S HN 0.514 nan 8.310 nan 0.000 0.516 1240 H N 2.844 121.908 119.070 -0.010 0.000 2.495 1240 H HA 0.125 4.693 4.556 0.020 0.000 0.287 1240 H C 2.152 177.472 175.328 -0.013 0.000 1.033 1240 H CA 1.052 57.093 56.048 -0.012 0.000 1.307 1240 H CB -0.107 29.648 29.762 -0.011 0.000 1.401 1240 H HN 0.698 nan 8.280 nan 0.000 0.555 1241 A N 0.639 123.510 122.820 0.084 0.000 1.927 1241 A HA -0.220 4.112 4.320 0.021 0.000 0.220 1241 A C 2.452 180.050 177.584 0.024 0.000 1.185 1241 A CA 2.125 54.190 52.037 0.046 0.000 0.639 1241 A CB -0.973 18.044 19.000 0.028 0.000 0.820 1241 A HN 0.269 nan 8.150 nan 0.000 0.451 1242 V N -0.270 119.648 119.914 0.007 0.000 2.358 1242 V HA -0.252 3.880 4.120 0.021 0.000 0.246 1242 V C 2.379 178.473 176.094 0.001 0.000 1.047 1242 V CA 2.331 64.627 62.300 -0.007 0.000 1.035 1242 V CB -0.735 31.071 31.823 -0.028 0.000 0.658 1242 V HN 0.560 nan 8.190 nan 0.000 0.452 1243 K N 0.095 120.504 120.400 0.015 0.000 2.097 1243 K HA -0.078 4.254 4.320 0.021 0.000 0.206 1243 K C 2.004 178.618 176.600 0.024 0.000 1.049 1243 K CA 1.511 57.813 56.287 0.025 0.000 0.933 1243 K CB -0.325 32.210 32.500 0.058 0.000 0.717 1243 K HN 0.386 nan 8.250 nan 0.000 0.442 1244 I N 0.157 120.746 120.570 0.032 0.000 2.179 1244 I HA -0.262 3.920 4.170 0.021 0.000 0.242 1244 I C 2.302 178.421 176.117 0.004 0.000 1.088 1244 I CA 0.917 62.227 61.300 0.016 0.000 1.357 1244 I CB -0.276 37.736 38.000 0.019 0.000 1.051 1244 I HN -0.016 nan 8.210 nan 0.000 0.409 1245 V N 0.424 120.341 119.914 0.005 0.000 2.407 1245 V HA -0.199 3.934 4.120 0.021 0.000 0.248 1245 V C 2.343 178.435 176.094 -0.003 0.000 1.055 1245 V CA 1.670 63.971 62.300 0.001 0.000 1.049 1245 V CB 0.120 31.946 31.823 0.005 0.000 0.662 1245 V HN 0.227 nan 8.190 nan 0.000 0.455 1246 V N -0.073 119.839 119.914 -0.004 0.000 2.379 1246 V HA -0.165 3.967 4.120 0.021 0.000 0.245 1246 V C 2.509 178.599 176.094 -0.007 0.000 1.044 1246 V CA 2.099 64.395 62.300 -0.006 0.000 1.036 1246 V CB -0.642 31.176 31.823 -0.008 0.000 0.664 1246 V HN 0.634 nan 8.190 nan 0.000 0.453 1247 E N 0.926 121.122 120.200 -0.006 0.000 2.150 1247 E HA -0.135 4.228 4.350 0.021 0.000 0.193 1247 E C 2.085 178.676 176.600 -0.015 0.000 0.985 1247 E CA 1.531 57.926 56.400 -0.009 0.000 0.814 1247 E CB -0.394 29.301 29.700 -0.008 0.000 0.752 1247 E HN 0.510 nan 8.360 nan 0.000 0.466 1248 A N 0.608 123.418 122.820 -0.016 0.000 1.929 1248 A HA 0.067 4.399 4.320 0.021 0.000 0.216 1248 A C 2.415 179.987 177.584 -0.021 0.000 1.176 1248 A CA 1.699 53.722 52.037 -0.023 0.000 0.628 1248 A CB -0.869 18.117 19.000 -0.023 0.000 0.816 1248 A HN 0.356 nan 8.150 nan 0.000 0.444 1249 A N -0.078 122.732 122.820 -0.016 0.000 1.933 1249 A HA -0.178 4.154 4.320 0.021 0.000 0.218 1249 A C 2.238 179.811 177.584 -0.018 0.000 1.175 1249 A CA 1.691 53.717 52.037 -0.018 0.000 0.628 1249 A CB -0.542 18.449 19.000 -0.015 0.000 0.814 1249 A HN 0.560 nan 8.150 nan 0.000 0.444 1250 R N -0.132 120.360 120.500 -0.015 0.000 2.091 1250 R HA -0.156 4.197 4.340 0.021 0.000 0.238 1250 R C 2.088 178.379 176.300 -0.015 0.000 1.136 1250 R CA 1.813 57.905 56.100 -0.013 0.000 0.959 1250 R CB -0.244 30.050 30.300 -0.011 0.000 0.856 1250 R HN 0.536 nan 8.270 nan 0.000 0.437 1251 R N -0.094 120.395 120.500 -0.018 0.000 2.276 1251 R HA 0.027 4.379 4.340 0.021 0.000 0.203 1251 R C 1.702 177.990 176.300 -0.020 0.000 1.017 1251 R CA 0.584 56.672 56.100 -0.020 0.000 1.010 1251 R CB 0.115 30.399 30.300 -0.027 0.000 0.900 1251 R HN 0.288 nan 8.270 nan 0.000 0.469 1252 L N 0.277 121.488 121.223 -0.020 0.000 2.640 1252 L HA 0.208 4.560 4.340 0.021 0.000 0.230 1252 L C 0.565 177.425 176.870 -0.017 0.000 1.123 1252 L CA -0.144 54.685 54.840 -0.019 0.000 0.900 1252 L CB 0.181 42.227 42.059 -0.021 0.000 1.146 1252 L HN 0.030 nan 8.230 nan 0.000 0.484 1253 L N 0.000 121.213 121.223 -0.017 0.000 2.949 1253 L HA 0.000 4.352 4.340 0.021 0.000 0.249 1253 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 1253 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 1253 L HN 0.000 nan 8.230 nan 0.000 0.502