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 1vsy_1_A DATA FIRST_RESID 1010 DATA SEQUENCE AGYDRHITIF SPEGRLYQVE YAFKATNQTN INSLAVRGKD CTVVISQKKV DATA SEQUENCE PDKLLDPTTV SYIFCISRTI GMVVNGPIPD ARNAALRAKA EAAEFRYKYG DATA SEQUENCE YDMPCDVLAK RMANLSQIYT QRAYMRPLGV ILTFVSVDEE LGPSIYKTDP DATA SEQUENCE AGYYVGYKAT ATGPKQQEIT TNLENHFKKS KIDHINEESW EKVVEFAITH DATA SEQUENCE MIDALGTEFS KNDLEVGVAT KDKFFTLSAE NIEERLVAIA EQD 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 1010 A HA 0.000 nan 4.320 nan 0.000 0.244 1010 A C 0.000 177.713 177.584 0.216 0.000 1.274 1010 A CA 0.000 52.147 52.037 0.184 0.000 0.836 1010 A CB 0.000 19.064 19.000 0.107 0.000 0.831 1011 G N 0.539 109.429 108.800 0.150 0.000 3.401 1011 G HA2 0.412 4.372 3.960 -0.000 0.000 0.251 1011 G HA3 0.412 4.372 3.960 -0.000 0.000 0.251 1011 G C 0.193 175.132 174.900 0.065 0.000 0.960 1011 G CA 0.975 46.122 45.100 0.079 0.000 1.900 1011 G HN 1.242 nan 8.290 nan 0.000 0.645 1012 Y N -0.731 119.549 120.300 -0.033 0.000 2.660 1012 Y HA 0.212 4.762 4.550 -0.000 0.000 0.254 1012 Y C 1.009 176.879 175.900 -0.050 0.000 1.176 1012 Y CA -0.606 57.473 58.100 -0.036 0.000 1.195 1012 Y CB 0.500 39.045 38.460 0.142 0.000 1.190 1012 Y HN 0.290 nan 8.280 nan 0.000 0.535 1013 D N 0.023 120.207 120.400 -0.359 0.000 2.349 1013 D HA -0.032 4.608 4.640 -0.000 0.000 0.224 1013 D C 1.037 177.267 176.300 -0.117 0.000 1.029 1013 D CA 0.014 53.844 54.000 -0.283 0.000 0.879 1013 D CB 0.076 40.790 40.800 -0.143 0.000 0.906 1013 D HN 0.350 nan 8.370 nan 0.000 0.528 1014 R N 0.013 120.355 120.500 -0.264 0.000 2.280 1014 R HA 0.117 4.457 4.340 -0.000 0.000 0.195 1014 R C 0.817 177.051 176.300 -0.110 0.000 0.935 1014 R CA 0.307 56.250 56.100 -0.262 0.000 1.033 1014 R CB -0.394 29.641 30.300 -0.442 0.000 0.964 1014 R HN 0.506 nan 8.270 nan 0.000 0.489 1015 H N -0.510 118.617 119.070 0.096 0.000 2.855 1015 H HA 0.299 4.855 4.556 -0.000 0.000 0.259 1015 H C 0.949 176.340 175.328 0.105 0.000 0.972 1015 H CA -0.142 55.984 56.048 0.130 0.000 1.213 1015 H CB 0.914 30.775 29.762 0.165 0.000 1.451 1015 H HN 0.057 nan 8.280 nan 0.000 0.484 1016 I N -1.337 119.315 120.570 0.138 0.000 3.206 1016 I HA 0.397 4.566 4.170 -0.000 0.000 0.313 1016 I C -0.173 175.939 176.117 -0.008 0.000 1.103 1016 I CA -1.163 60.187 61.300 0.083 0.000 0.985 1016 I CB 2.383 40.455 38.000 0.120 0.000 1.240 1016 I HN -0.184 nan 8.210 nan 0.000 0.464 1017 T N 3.014 117.552 114.554 -0.027 0.000 4.508 1017 T HA 0.401 4.751 4.350 -0.000 0.000 0.232 1017 T C 0.192 174.790 174.700 -0.170 0.000 1.027 1017 T CA -0.244 61.800 62.100 -0.095 0.000 0.999 1017 T CB -1.810 67.007 68.868 -0.084 0.000 1.402 1017 T HN 0.531 nan 8.240 nan 0.000 1.003 1018 I N -3.357 117.106 120.570 -0.179 0.000 3.206 1018 I HA 0.778 4.948 4.170 -0.000 0.000 0.313 1018 I C -0.867 175.117 176.117 -0.222 0.000 1.103 1018 I CA -2.008 59.156 61.300 -0.227 0.000 0.985 1018 I CB 1.422 39.347 38.000 -0.124 0.000 1.240 1018 I HN -0.124 nan 8.210 nan 0.000 0.464 1019 F N 2.446 122.354 119.950 -0.071 0.000 2.472 1019 F HA 0.296 4.823 4.527 -0.000 0.000 0.364 1019 F C 1.313 177.067 175.800 -0.077 0.000 1.090 1019 F CA 0.077 58.029 58.000 -0.079 0.000 1.188 1019 F CB 0.938 39.901 39.000 -0.061 0.000 1.105 1019 F HN 0.644 nan 8.300 nan 0.000 0.536 1020 S N 4.694 120.466 115.700 0.120 0.000 2.606 1020 S HA 0.216 4.686 4.470 -0.000 0.000 0.257 1020 S C -1.731 172.910 174.600 0.069 0.000 1.327 1020 S CA -0.951 57.299 58.200 0.083 0.000 0.984 1020 S CB 0.816 64.009 63.200 -0.012 0.000 0.941 1020 S HN 0.409 nan 8.310 nan 0.000 0.576 1021 P HA 0.035 nan 4.420 nan 0.000 0.222 1021 P C 0.015 177.306 177.300 -0.015 0.000 1.147 1021 P CA 0.982 64.094 63.100 0.020 0.000 0.790 1021 P CB -0.110 31.610 31.700 0.032 0.000 0.780 1022 E N -1.155 119.033 120.200 -0.021 0.000 2.423 1022 E HA 0.402 4.752 4.350 -0.000 0.000 0.198 1022 E C 0.953 177.512 176.600 -0.069 0.000 1.038 1022 E CA 0.111 56.482 56.400 -0.048 0.000 1.011 1022 E CB -0.709 28.968 29.700 -0.039 0.000 1.118 1022 E HN 0.018 nan 8.360 nan 0.000 0.451 1023 G N 1.424 110.189 108.800 -0.060 0.000 2.221 1023 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.265 1023 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.265 1023 G C 0.040 175.019 174.900 0.131 0.000 1.041 1023 G CA 0.136 45.218 45.100 -0.030 0.000 0.807 1023 G HN 0.242 nan 8.290 nan 0.000 0.502 1024 R N -1.043 119.467 120.500 0.018 0.000 2.604 1024 R HA 0.723 5.063 4.340 -0.000 0.000 0.287 1024 R C 0.278 176.439 176.300 -0.232 0.000 0.970 1024 R CA -0.837 55.151 56.100 -0.187 0.000 0.946 1024 R CB 0.860 30.865 30.300 -0.492 0.000 1.127 1024 R HN 0.162 nan 8.270 nan 0.000 0.473 1025 L N 4.580 125.650 121.223 -0.255 0.000 2.297 1025 L HA 0.238 4.578 4.340 -0.000 0.000 0.277 1025 L C 0.148 176.858 176.870 -0.266 0.000 1.040 1025 L CA -0.364 54.325 54.840 -0.251 0.000 0.867 1025 L CB 0.695 42.634 42.059 -0.199 0.000 1.244 1025 L HN 0.789 nan 8.230 nan 0.000 0.433 1026 Y N 0.715 120.866 120.300 -0.248 0.000 2.181 1026 Y HA -0.231 4.319 4.550 -0.000 0.000 0.288 1026 Y C 2.469 177.987 175.900 -0.636 0.000 1.146 1026 Y CA 1.371 59.184 58.100 -0.479 0.000 1.164 1026 Y CB 0.073 38.273 38.460 -0.434 0.000 0.982 1026 Y HN 0.567 nan 8.280 nan 0.000 0.515 1027 Q N -0.464 119.242 119.800 -0.157 0.000 2.226 1027 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 1027 Q C 2.397 178.399 176.000 0.002 0.000 0.975 1027 Q CA 1.184 56.960 55.803 -0.045 0.000 0.866 1027 Q CB -0.360 28.400 28.738 0.038 0.000 0.915 1027 Q HN 0.388 nan 8.270 nan 0.000 0.440 1028 V N 0.867 120.771 119.914 -0.016 0.000 2.407 1028 V HA -0.193 3.926 4.120 -0.000 0.000 0.245 1028 V C 1.966 178.205 176.094 0.242 0.000 1.041 1028 V CA 1.472 63.823 62.300 0.086 0.000 1.040 1028 V CB -0.389 31.491 31.823 0.095 0.000 0.671 1028 V HN 0.360 nan 8.190 nan 0.000 0.455 1029 E N -0.524 119.749 120.200 0.121 0.000 2.160 1029 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 1029 E C 2.148 178.944 176.600 0.327 0.000 0.991 1029 E CA 1.539 58.045 56.400 0.177 0.000 0.810 1029 E CB -0.199 29.494 29.700 -0.012 0.000 0.742 1029 E HN 0.640 nan 8.360 nan 0.000 0.466 1030 Y N 0.433 120.851 120.300 0.197 0.000 2.243 1030 Y HA 0.026 4.576 4.550 -0.000 0.000 0.293 1030 Y C 2.460 178.441 175.900 0.134 0.000 1.124 1030 Y CA 0.273 58.463 58.100 0.150 0.000 1.159 1030 Y CB -1.085 37.447 38.460 0.121 0.000 1.008 1030 Y HN 0.006 nan 8.280 nan 0.000 0.527 1031 A N 0.020 122.999 122.820 0.265 0.000 1.917 1031 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 1031 A C 2.109 179.738 177.584 0.074 0.000 1.182 1031 A CA 1.664 53.767 52.037 0.110 0.000 0.633 1031 A CB -1.394 17.611 19.000 0.008 0.000 0.819 1031 A HN 0.344 nan 8.150 nan 0.000 0.448 1032 F N 0.204 120.209 119.950 0.091 0.000 2.091 1032 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 1032 F C 2.365 178.208 175.800 0.071 0.000 1.103 1032 F CA 2.079 60.123 58.000 0.073 0.000 1.228 1032 F CB -0.183 38.855 39.000 0.064 0.000 0.984 1032 F HN 0.112 nan 8.300 nan 0.000 0.477 1033 K N -0.194 120.382 120.400 0.294 0.000 2.281 1033 K HA -0.159 4.161 4.320 -0.000 0.000 0.203 1033 K C 2.112 178.782 176.600 0.117 0.000 1.046 1033 K CA 0.942 57.339 56.287 0.183 0.000 0.938 1033 K CB -0.397 32.203 32.500 0.167 0.000 0.737 1033 K HN 0.283 nan 8.250 nan 0.000 0.458 1034 A N 1.057 123.941 122.820 0.106 0.000 2.014 1034 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 1034 A C 2.140 179.751 177.584 0.045 0.000 1.163 1034 A CA 1.771 53.845 52.037 0.062 0.000 0.652 1034 A CB -0.717 18.312 19.000 0.049 0.000 0.808 1034 A HN 0.450 nan 8.150 nan 0.000 0.449 1035 T N -1.869 112.715 114.554 0.050 0.000 3.025 1035 T HA -0.108 4.241 4.350 -0.000 0.000 0.270 1035 T C 1.298 176.009 174.700 0.018 0.000 1.126 1035 T CA 1.578 63.696 62.100 0.030 0.000 1.105 1035 T CB -0.483 68.410 68.868 0.043 0.000 0.884 1035 T HN 0.392 nan 8.240 nan 0.000 0.522 1036 N N 0.992 119.710 118.700 0.031 0.000 2.409 1036 N HA 0.032 4.772 4.740 -0.000 0.000 0.174 1036 N C 1.763 177.271 175.510 -0.003 0.000 1.037 1036 N CA 0.577 53.634 53.050 0.012 0.000 0.898 1036 N CB -0.436 38.068 38.487 0.028 0.000 1.010 1036 N HN 0.653 nan 8.380 nan 0.000 0.445 1037 Q N 1.032 120.838 119.800 0.010 0.000 2.458 1037 Q HA -0.163 4.177 4.340 -0.000 0.000 0.215 1037 Q C 1.195 177.195 176.000 0.000 0.000 0.989 1037 Q CA 1.722 57.532 55.803 0.011 0.000 0.895 1037 Q CB -0.017 28.735 28.738 0.023 0.000 0.934 1037 Q HN 0.488 nan 8.270 nan 0.000 0.475 1038 T N -3.319 111.216 114.554 -0.030 0.000 3.009 1038 T HA -0.020 4.330 4.350 -0.000 0.000 0.258 1038 T C 0.870 175.521 174.700 -0.081 0.000 1.063 1038 T CA 0.576 62.636 62.100 -0.068 0.000 1.139 1038 T CB -0.050 68.691 68.868 -0.211 0.000 0.890 1038 T HN 0.556 nan 8.240 nan 0.000 0.471 1039 N N 0.618 119.272 118.700 -0.075 0.000 2.862 1039 N HA -0.123 4.617 4.740 -0.000 0.000 0.248 1039 N C -1.139 174.328 175.510 -0.071 0.000 1.116 1039 N CA 0.104 53.123 53.050 -0.051 0.000 0.727 1039 N CB -0.861 37.612 38.487 -0.023 0.000 1.083 1039 N HN 0.363 nan 8.380 nan 0.000 0.555 1040 I N 1.439 121.930 120.570 -0.131 0.000 2.460 1040 I HA 0.322 4.492 4.170 -0.000 0.000 0.298 1040 I C 0.481 176.539 176.117 -0.099 0.000 0.989 1040 I CA -0.333 60.883 61.300 -0.140 0.000 1.173 1040 I CB 1.448 39.276 38.000 -0.287 0.000 1.338 1040 I HN 0.075 nan 8.210 nan 0.000 0.456 1041 N N 2.802 121.468 118.700 -0.057 0.000 2.417 1041 N HA 0.614 5.354 4.740 -0.000 0.000 0.300 1041 N C -0.704 174.775 175.510 -0.052 0.000 1.102 1041 N CA -0.493 52.534 53.050 -0.039 0.000 0.886 1041 N CB 1.881 40.368 38.487 -0.000 0.000 1.203 1041 N HN 0.705 nan 8.380 nan 0.000 0.496 1042 S N 0.782 116.456 115.700 -0.044 0.000 2.548 1042 S HA 0.805 5.274 4.470 -0.000 0.000 0.286 1042 S C -1.162 173.422 174.600 -0.027 0.000 1.098 1042 S CA -0.870 57.305 58.200 -0.042 0.000 0.930 1042 S CB 1.184 64.358 63.200 -0.042 0.000 1.070 1042 S HN 0.444 nan 8.310 nan 0.000 0.480 1043 L N -1.033 120.182 121.223 -0.014 0.000 2.415 1043 L HA 1.098 5.438 4.340 -0.000 0.000 0.256 1043 L C -0.717 176.172 176.870 0.032 0.000 1.010 1043 L CA -1.170 53.675 54.840 0.008 0.000 0.826 1043 L CB 1.177 43.253 42.059 0.028 0.000 1.405 1043 L HN 1.161 nan 8.230 nan 0.000 0.410 1044 A N 1.029 123.881 122.820 0.053 0.000 2.486 1044 A HA 0.949 5.269 4.320 -0.000 0.000 0.300 1044 A C -0.873 176.787 177.584 0.127 0.000 1.048 1044 A CA -0.079 52.005 52.037 0.079 0.000 0.696 1044 A CB 1.842 20.875 19.000 0.055 0.000 1.278 1044 A HN 1.992 nan 8.150 nan 0.000 0.405 1045 V N -0.910 119.090 119.914 0.143 0.000 3.130 1045 V HA 0.795 4.914 4.120 -0.000 0.000 0.310 1045 V C -0.682 175.492 176.094 0.133 0.000 1.158 1045 V CA -1.222 61.181 62.300 0.172 0.000 1.029 1045 V CB 1.898 33.837 31.823 0.194 0.000 1.057 1045 V HN 0.938 nan 8.190 nan 0.000 0.436 1046 R N 1.101 121.677 120.500 0.126 0.000 2.532 1046 R HA 0.764 5.103 4.340 -0.000 0.000 0.295 1046 R C 0.188 176.544 176.300 0.094 0.000 0.968 1046 R CA -0.106 56.050 56.100 0.093 0.000 0.916 1046 R CB 2.101 32.441 30.300 0.066 0.000 1.124 1046 R HN 1.123 nan 8.270 nan 0.000 0.463 1047 G N 0.406 109.250 108.800 0.073 0.000 2.795 1047 G HA2 0.117 4.077 3.960 -0.000 0.000 0.267 1047 G HA3 0.117 4.077 3.960 -0.000 0.000 0.267 1047 G C 0.244 175.151 174.900 0.011 0.000 1.362 1047 G CA -0.446 44.700 45.100 0.077 0.000 1.048 1047 G HN 0.440 nan 8.290 nan 0.000 0.547 1048 K N -0.560 119.856 120.400 0.027 0.000 2.148 1048 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 1048 K C 0.058 176.609 176.600 -0.081 0.000 1.050 1048 K CA 1.841 58.080 56.287 -0.080 0.000 0.942 1048 K CB 0.032 32.541 32.500 0.014 0.000 0.724 1048 K HN 0.622 nan 8.250 nan 0.000 0.446 1049 D N -1.038 119.366 120.400 0.006 0.000 3.404 1049 D HA 0.107 4.747 4.640 -0.000 0.000 0.329 1049 D C -0.465 175.884 176.300 0.080 0.000 1.421 1049 D CA -0.667 53.350 54.000 0.029 0.000 0.742 1049 D CB -0.727 40.095 40.800 0.036 0.000 1.290 1049 D HN 0.167 nan 8.370 nan 0.000 0.600 1050 C N -2.027 117.325 119.300 0.086 0.000 3.332 1050 C HA 0.962 5.422 4.460 -0.000 0.000 0.329 1050 C C -0.770 174.275 174.990 0.091 0.000 1.434 1050 C CA -0.487 58.597 59.018 0.109 0.000 1.314 1050 C CB 1.662 29.516 27.740 0.190 0.000 1.664 1050 C HN 0.199 nan 8.230 nan 0.000 0.457 1051 T N 0.775 115.378 114.554 0.083 0.000 2.933 1051 T HA 0.720 5.070 4.350 -0.000 0.000 0.305 1051 T C -1.115 173.631 174.700 0.077 0.000 1.092 1051 T CA -0.377 61.778 62.100 0.091 0.000 1.008 1051 T CB 1.738 70.668 68.868 0.102 0.000 1.102 1051 T HN 0.919 nan 8.240 nan 0.000 0.469 1052 V N 2.655 122.626 119.914 0.095 0.000 2.709 1052 V HA 0.716 4.836 4.120 -0.000 0.000 0.308 1052 V C -0.698 175.447 176.094 0.086 0.000 1.062 1052 V CA -0.906 61.442 62.300 0.080 0.000 0.901 1052 V CB 1.998 33.894 31.823 0.120 0.000 1.003 1052 V HN 0.810 nan 8.190 nan 0.000 0.425 1053 V N 3.271 123.224 119.914 0.066 0.000 2.483 1053 V HA 0.659 4.779 4.120 -0.000 0.000 0.297 1053 V C -0.788 175.319 176.094 0.020 0.000 1.027 1053 V CA -0.677 61.657 62.300 0.057 0.000 0.855 1053 V CB 1.539 33.410 31.823 0.080 0.000 0.995 1053 V HN 0.596 nan 8.190 nan 0.000 0.424 1054 I N 3.508 124.080 120.570 0.002 0.000 2.377 1054 I HA 0.705 4.875 4.170 -0.000 0.000 0.293 1054 I C 0.374 176.453 176.117 -0.064 0.000 0.987 1054 I CA 0.525 61.797 61.300 -0.047 0.000 1.185 1054 I CB 1.779 39.738 38.000 -0.069 0.000 1.341 1054 I HN 0.847 nan 8.210 nan 0.000 0.455 1055 S N 4.773 120.424 115.700 -0.081 0.000 2.599 1055 S HA 0.579 5.049 4.470 -0.000 0.000 0.294 1055 S C -0.786 173.739 174.600 -0.124 0.000 1.094 1055 S CA -0.688 57.462 58.200 -0.083 0.000 0.931 1055 S CB 1.173 64.351 63.200 -0.037 0.000 1.093 1055 S HN 0.557 nan 8.310 nan 0.000 0.488 1056 Q N 1.596 121.329 119.800 -0.112 0.000 2.306 1056 Q HA 0.362 4.702 4.340 -0.000 0.000 0.241 1056 Q C -0.755 175.224 176.000 -0.035 0.000 0.948 1056 Q CA -0.146 55.602 55.803 -0.091 0.000 0.886 1056 Q CB 0.928 29.648 28.738 -0.031 0.000 1.227 1056 Q HN 0.389 nan 8.270 nan 0.000 0.457 1057 K N 1.975 122.373 120.400 -0.003 0.000 2.358 1057 K HA 0.299 4.619 4.320 -0.000 0.000 0.260 1057 K C -1.239 175.391 176.600 0.051 0.000 0.956 1057 K CA -0.410 55.899 56.287 0.038 0.000 0.834 1057 K CB 0.832 33.348 32.500 0.027 0.000 1.102 1057 K HN 0.350 nan 8.250 nan 0.000 0.431 1058 K N 3.203 123.641 120.400 0.063 0.000 2.483 1058 K HA 0.311 4.631 4.320 -0.000 0.000 0.256 1058 K C -1.192 175.445 176.600 0.062 0.000 0.961 1058 K CA -0.734 55.587 56.287 0.057 0.000 0.873 1058 K CB 2.088 34.614 32.500 0.042 0.000 1.107 1058 K HN 0.202 nan 8.250 nan 0.000 0.432 1059 V N 5.350 125.294 119.914 0.049 0.000 2.266 1059 V HA 0.147 4.267 4.120 -0.000 0.000 0.271 1059 V C -1.659 174.455 176.094 0.034 0.000 1.032 1059 V CA -1.113 61.212 62.300 0.042 0.000 0.806 1059 V CB 0.755 32.599 31.823 0.034 0.000 1.052 1059 V HN 0.705 nan 8.190 nan 0.000 0.449 1060 P HA 0.066 nan 4.420 nan 0.000 0.215 1060 P C 0.385 177.698 177.300 0.021 0.000 1.157 1060 P CA 0.336 63.452 63.100 0.026 0.000 0.869 1060 P CB 0.240 31.955 31.700 0.026 0.000 0.781 1061 D N 0.350 120.763 120.400 0.021 0.000 2.401 1061 D HA 0.000 4.640 4.640 -0.000 0.000 0.254 1061 D C 0.910 177.219 176.300 0.015 0.000 1.192 1061 D CA 0.231 54.242 54.000 0.017 0.000 0.885 1061 D CB 0.713 41.523 40.800 0.017 0.000 1.147 1061 D HN 0.003 nan 8.370 nan 0.000 0.478 1062 K N 2.913 123.320 120.400 0.013 0.000 2.365 1062 K HA -0.009 4.311 4.320 -0.000 0.000 0.199 1062 K C 1.632 178.237 176.600 0.010 0.000 1.045 1062 K CA 0.517 56.811 56.287 0.011 0.000 0.962 1062 K CB 0.252 32.758 32.500 0.010 0.000 0.759 1062 K HN 0.470 nan 8.250 nan 0.000 0.469 1063 L N 1.044 122.273 121.223 0.009 0.000 2.478 1063 L HA 0.014 4.353 4.340 -0.000 0.000 0.223 1063 L C 1.005 177.879 176.870 0.008 0.000 1.140 1063 L CA 0.136 54.980 54.840 0.008 0.000 0.842 1063 L CB -0.314 41.750 42.059 0.007 0.000 0.953 1063 L HN 0.128 nan 8.230 nan 0.000 0.452 1064 L N 0.066 121.295 121.223 0.010 0.000 2.472 1064 L HA 0.066 4.406 4.340 -0.000 0.000 0.260 1064 L C 0.062 176.936 176.870 0.006 0.000 1.209 1064 L CA 0.060 54.905 54.840 0.009 0.000 0.817 1064 L CB 0.382 42.449 42.059 0.013 0.000 1.106 1064 L HN -0.063 nan 8.230 nan 0.000 0.479 1065 D N 1.068 121.469 120.400 0.003 0.000 2.464 1065 D HA 0.267 4.907 4.640 -0.000 0.000 0.243 1065 D C -1.788 174.510 176.300 -0.002 0.000 1.104 1065 D CA -2.027 51.973 54.000 0.001 0.000 0.883 1065 D CB 1.514 42.313 40.800 -0.002 0.000 1.050 1065 D HN 0.056 nan 8.370 nan 0.000 0.524 1066 P HA -0.205 nan 4.420 nan 0.000 0.218 1066 P C 1.208 178.503 177.300 -0.010 0.000 1.150 1066 P CA 1.659 64.760 63.100 0.001 0.000 0.841 1066 P CB 0.078 31.782 31.700 0.007 0.000 0.784 1067 T N -4.699 109.849 114.554 -0.011 0.000 2.962 1067 T HA -0.121 4.229 4.350 -0.000 0.000 0.270 1067 T C 1.588 176.270 174.700 -0.030 0.000 1.088 1067 T CA 1.712 63.802 62.100 -0.017 0.000 1.127 1067 T CB -1.375 67.487 68.868 -0.010 0.000 0.883 1067 T HN 0.262 nan 8.240 nan 0.000 0.493 1068 T N -0.860 113.676 114.554 -0.030 0.000 3.060 1068 T HA 0.295 4.645 4.350 -0.000 0.000 0.249 1068 T C 0.483 175.140 174.700 -0.072 0.000 1.079 1068 T CA -0.396 61.678 62.100 -0.042 0.000 1.013 1068 T CB -0.242 68.610 68.868 -0.027 0.000 0.975 1068 T HN 0.197 nan 8.240 nan 0.000 0.518 1069 V N 2.438 122.313 119.914 -0.065 0.000 2.320 1069 V HA 0.617 4.736 4.120 -0.000 0.000 0.265 1069 V C -0.076 175.952 176.094 -0.111 0.000 1.048 1069 V CA -0.401 61.850 62.300 -0.083 0.000 0.865 1069 V CB 0.365 32.179 31.823 -0.016 0.000 1.043 1069 V HN 0.475 nan 8.190 nan 0.000 0.474 1070 S N 3.661 119.215 115.700 -0.244 0.000 2.614 1070 S HA 0.577 5.046 4.470 -0.000 0.000 0.275 1070 S C -0.516 173.767 174.600 -0.528 0.000 1.161 1070 S CA -0.425 57.599 58.200 -0.293 0.000 0.969 1070 S CB 1.044 64.049 63.200 -0.324 0.000 1.059 1070 S HN 0.559 nan 8.310 nan 0.000 0.482 1071 Y N 3.444 123.580 120.300 -0.274 0.000 2.507 1071 Y HA 0.471 5.020 4.550 -0.000 0.000 0.254 1071 Y C 0.359 176.082 175.900 -0.294 0.000 1.171 1071 Y CA -0.211 57.748 58.100 -0.235 0.000 1.238 1071 Y CB 0.589 39.016 38.460 -0.055 0.000 1.148 1071 Y HN 0.487 nan 8.280 nan 0.000 0.525 1072 I N 1.242 121.632 120.570 -0.300 0.000 2.312 1072 I HA 0.183 4.353 4.170 -0.000 0.000 0.290 1072 I C -0.899 175.008 176.117 -0.350 0.000 1.008 1072 I CA -0.464 60.735 61.300 -0.169 0.000 1.226 1072 I CB 0.344 38.326 38.000 -0.031 0.000 1.371 1072 I HN -0.063 nan 8.210 nan 0.000 0.468 1073 F N 4.381 124.381 119.950 0.082 0.000 2.469 1073 F HA 0.361 4.888 4.527 -0.000 0.000 0.332 1073 F C 0.317 176.183 175.800 0.111 0.000 1.103 1073 F CA -0.650 57.394 58.000 0.073 0.000 0.979 1073 F CB 1.412 40.426 39.000 0.024 0.000 1.137 1073 F HN 0.304 nan 8.300 nan 0.000 0.463 1074 C N 5.039 124.531 119.300 0.320 0.000 2.281 1074 C HA 0.302 4.762 4.460 -0.000 0.000 0.336 1074 C C 1.762 176.849 174.990 0.161 0.000 1.217 1074 C CA -0.622 58.567 59.018 0.286 0.000 1.730 1074 C CB -0.886 27.051 27.740 0.329 0.000 2.338 1074 C HN 0.686 nan 8.230 nan 0.000 0.521 1075 I N 2.295 122.897 120.570 0.054 0.000 2.703 1075 I HA 0.031 4.200 4.170 -0.000 0.000 0.259 1075 I C 1.444 177.579 176.117 0.030 0.000 1.151 1075 I CA 1.118 62.442 61.300 0.041 0.000 1.470 1075 I CB -0.776 37.236 38.000 0.021 0.000 1.112 1075 I HN 0.782 nan 8.210 nan 0.000 0.437 1076 S N -0.547 115.170 115.700 0.029 0.000 2.790 1076 S HA 0.409 4.879 4.470 -0.000 0.000 0.292 1076 S C 0.635 175.290 174.600 0.091 0.000 1.197 1076 S CA -0.646 57.582 58.200 0.047 0.000 0.851 1076 S CB 2.247 65.457 63.200 0.017 0.000 1.217 1076 S HN -0.053 nan 8.310 nan 0.000 0.526 1077 R N 0.805 121.360 120.500 0.092 0.000 2.091 1077 R HA -0.033 4.306 4.340 -0.000 0.000 0.238 1077 R C 2.258 178.645 176.300 0.145 0.000 1.136 1077 R CA 3.013 59.184 56.100 0.118 0.000 0.959 1077 R CB -1.323 29.033 30.300 0.093 0.000 0.856 1077 R HN 0.910 nan 8.270 nan 0.000 0.437 1078 T N -2.993 111.619 114.554 0.097 0.000 3.040 1078 T HA 0.286 4.636 4.350 -0.000 0.000 0.252 1078 T C 0.955 175.678 174.700 0.039 0.000 1.064 1078 T CA 0.074 62.227 62.100 0.089 0.000 1.110 1078 T CB 0.176 69.079 68.868 0.058 0.000 0.921 1078 T HN 0.044 nan 8.240 nan 0.000 0.480 1079 I N 1.925 122.462 120.570 -0.057 0.000 2.354 1079 I HA 0.609 4.779 4.170 -0.000 0.000 0.292 1079 I C 0.384 176.184 176.117 -0.528 0.000 0.989 1079 I CA -1.050 60.126 61.300 -0.206 0.000 1.188 1079 I CB 1.716 39.632 38.000 -0.141 0.000 1.342 1079 I HN 0.323 nan 8.210 nan 0.000 0.457 1080 G N 6.398 114.626 108.800 -0.954 0.000 2.473 1080 G HA2 0.737 4.696 3.960 -0.000 0.000 0.321 1080 G HA3 0.737 4.696 3.960 -0.000 0.000 0.321 1080 G C -1.198 173.425 174.900 -0.461 0.000 1.200 1080 G CA -0.600 43.590 45.100 -1.518 0.000 0.963 1080 G HN 0.524 nan 8.290 nan 0.000 0.483 1081 M N 1.971 121.443 119.600 -0.212 0.000 2.324 1081 M HA 0.572 5.052 4.480 -0.000 0.000 0.288 1081 M C -1.820 174.497 176.300 0.029 0.000 1.097 1081 M CA -0.912 54.335 55.300 -0.088 0.000 0.928 1081 M CB 2.303 34.873 32.600 -0.049 0.000 1.648 1081 M HN 0.521 nan 8.290 nan 0.000 0.460 1082 V N 6.022 125.917 119.914 -0.031 0.000 2.540 1082 V HA 0.772 4.892 4.120 -0.000 0.000 0.302 1082 V C -1.428 174.682 176.094 0.027 0.000 1.035 1082 V CA -0.350 61.983 62.300 0.054 0.000 0.873 1082 V CB 2.110 33.956 31.823 0.038 0.000 0.992 1082 V HN 0.715 nan 8.190 nan 0.000 0.428 1083 V N 5.695 125.701 119.914 0.152 0.000 2.513 1083 V HA 0.588 4.708 4.120 -0.000 0.000 0.299 1083 V C -0.432 175.724 176.094 0.103 0.000 1.035 1083 V CA -0.797 61.580 62.300 0.128 0.000 0.889 1083 V CB 1.892 33.858 31.823 0.239 0.000 0.988 1083 V HN 0.944 nan 8.190 nan 0.000 0.440 1084 N N 2.854 121.566 118.700 0.021 0.000 2.469 1084 N HA 0.789 5.529 4.740 -0.000 0.000 0.253 1084 N C 0.125 175.634 175.510 -0.001 0.000 0.970 1084 N CA 0.184 53.212 53.050 -0.037 0.000 0.940 1084 N CB 1.775 40.237 38.487 -0.042 0.000 1.128 1084 N HN 1.223 nan 8.380 nan 0.000 0.503 1085 G N 1.554 110.355 108.800 0.002 0.000 2.352 1085 G HA2 0.107 4.067 3.960 -0.000 0.000 0.302 1085 G HA3 0.107 4.067 3.960 -0.000 0.000 0.302 1085 G C -3.289 171.706 174.900 0.157 0.000 1.370 1085 G CA -1.040 44.093 45.100 0.056 0.000 0.918 1085 G HN 0.250 nan 8.290 nan 0.000 0.610 1086 P HA 0.173 nan 4.420 nan 0.000 0.265 1086 P C 1.102 178.524 177.300 0.202 0.000 1.187 1086 P CA -0.390 62.801 63.100 0.152 0.000 0.766 1086 P CB 0.698 32.444 31.700 0.077 0.000 0.820 1087 I N 6.307 127.002 120.570 0.208 0.000 2.208 1087 I HA -0.139 4.030 4.170 -0.000 0.000 0.245 1087 I C -0.969 175.180 176.117 0.054 0.000 1.097 1087 I CA 1.520 62.878 61.300 0.096 0.000 1.363 1087 I CB -1.729 36.239 38.000 -0.053 0.000 1.051 1087 I HN 0.423 nan 8.210 nan 0.000 0.413 1088 P HA -0.146 nan 4.420 nan 0.000 0.215 1088 P C 1.244 178.536 177.300 -0.014 0.000 1.157 1088 P CA 1.697 64.800 63.100 0.006 0.000 0.874 1088 P CB -0.090 31.613 31.700 0.005 0.000 0.790 1089 D N -1.047 119.351 120.400 -0.005 0.000 2.144 1089 D HA -0.074 4.566 4.640 -0.000 0.000 0.200 1089 D C 2.013 178.284 176.300 -0.049 0.000 0.978 1089 D CA 1.355 55.334 54.000 -0.034 0.000 0.833 1089 D CB -0.736 40.046 40.800 -0.029 0.000 0.961 1089 D HN 0.037 nan 8.370 nan 0.000 0.470 1090 A N 1.346 124.163 122.820 -0.004 0.000 1.865 1090 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 1090 A C 2.184 179.591 177.584 -0.295 0.000 1.191 1090 A CA 1.515 53.527 52.037 -0.042 0.000 0.623 1090 A CB -0.516 18.600 19.000 0.193 0.000 0.826 1090 A HN 0.152 nan 8.150 nan 0.000 0.444 1091 R N -0.678 119.677 120.500 -0.240 0.000 2.081 1091 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 1091 R C 2.206 178.366 176.300 -0.233 0.000 1.131 1091 R CA 1.572 57.479 56.100 -0.321 0.000 0.960 1091 R CB -0.577 29.657 30.300 -0.109 0.000 0.856 1091 R HN 0.792 nan 8.270 nan 0.000 0.436 1092 N N 0.506 119.119 118.700 -0.145 0.000 2.192 1092 N HA -0.200 4.540 4.740 -0.000 0.000 0.188 1092 N C 1.628 177.071 175.510 -0.111 0.000 1.013 1092 N CA 1.431 54.415 53.050 -0.109 0.000 0.863 1092 N CB 0.018 38.450 38.487 -0.092 0.000 0.990 1092 N HN 0.262 nan 8.380 nan 0.000 0.430 1093 A N 0.087 122.823 122.820 -0.139 0.000 1.903 1093 A HA 0.302 4.622 4.320 -0.000 0.000 0.213 1093 A C 2.334 179.839 177.584 -0.132 0.000 1.185 1093 A CA 1.082 53.062 52.037 -0.096 0.000 0.628 1093 A CB -1.029 17.928 19.000 -0.073 0.000 0.830 1093 A HN 0.430 nan 8.150 nan 0.000 0.446 1094 A N -0.055 122.579 122.820 -0.310 0.000 1.877 1094 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 1094 A C 2.119 179.583 177.584 -0.199 0.000 1.186 1094 A CA 1.824 53.640 52.037 -0.368 0.000 0.620 1094 A CB -0.765 17.644 19.000 -0.985 0.000 0.822 1094 A HN 0.731 nan 8.150 nan 0.000 0.443 1095 L N -0.117 120.991 121.223 -0.192 0.000 2.043 1095 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 1095 L C 2.375 179.211 176.870 -0.058 0.000 1.075 1095 L CA 2.676 57.458 54.840 -0.097 0.000 0.752 1095 L CB -0.717 41.293 42.059 -0.081 0.000 0.891 1095 L HN 0.432 nan 8.230 nan 0.000 0.432 1096 R N -0.159 120.310 120.500 -0.052 0.000 2.115 1096 R HA 0.004 4.344 4.340 -0.000 0.000 0.230 1096 R C 2.037 178.326 176.300 -0.019 0.000 1.111 1096 R CA 1.506 57.593 56.100 -0.022 0.000 0.976 1096 R CB -0.637 29.663 30.300 0.001 0.000 0.870 1096 R HN 0.489 nan 8.270 nan 0.000 0.445 1097 A N 0.440 123.250 122.820 -0.017 0.000 1.898 1097 A HA -0.025 4.295 4.320 -0.000 0.000 0.214 1097 A C 1.863 179.432 177.584 -0.026 0.000 1.183 1097 A CA 1.163 53.190 52.037 -0.017 0.000 0.622 1097 A CB -0.274 18.759 19.000 0.056 0.000 0.824 1097 A HN 0.334 nan 8.150 nan 0.000 0.444 1098 K N -0.301 120.089 120.400 -0.016 0.000 2.362 1098 K HA -0.084 4.236 4.320 -0.000 0.000 0.202 1098 K C 1.658 178.254 176.600 -0.007 0.000 1.045 1098 K CA 1.058 57.342 56.287 -0.004 0.000 0.936 1098 K CB -0.170 32.332 32.500 0.003 0.000 0.747 1098 K HN 0.485 nan 8.250 nan 0.000 0.467 1099 A N 0.021 122.833 122.820 -0.014 0.000 2.167 1099 A HA 0.064 4.384 4.320 -0.000 0.000 0.208 1099 A C 1.495 179.076 177.584 -0.004 0.000 1.198 1099 A CA 0.018 52.048 52.037 -0.011 0.000 0.863 1099 A CB 0.329 19.319 19.000 -0.017 0.000 0.904 1099 A HN 0.035 nan 8.150 nan 0.000 0.484 1100 E N -0.020 120.173 120.200 -0.012 0.000 2.371 1100 E HA 0.080 4.429 4.350 -0.000 0.000 0.194 1100 E C 1.716 178.330 176.600 0.024 0.000 1.012 1100 E CA 0.910 57.308 56.400 -0.004 0.000 0.860 1100 E CB 0.191 29.864 29.700 -0.045 0.000 0.811 1100 E HN 0.564 nan 8.360 nan 0.000 0.502 1101 A N 0.299 123.120 122.820 0.002 0.000 2.140 1101 A HA 0.371 4.691 4.320 -0.000 0.000 0.209 1101 A C 2.130 179.761 177.584 0.078 0.000 1.181 1101 A CA 0.769 52.812 52.037 0.011 0.000 0.824 1101 A CB 0.211 19.173 19.000 -0.064 0.000 0.879 1101 A HN 0.181 nan 8.150 nan 0.000 0.480 1102 A N 0.226 123.078 122.820 0.052 0.000 1.874 1102 A HA -0.061 4.259 4.320 -0.000 0.000 0.214 1102 A C 1.934 179.561 177.584 0.072 0.000 1.189 1102 A CA 1.545 53.613 52.037 0.052 0.000 0.615 1102 A CB -0.469 18.541 19.000 0.016 0.000 0.830 1102 A HN 0.568 nan 8.150 nan 0.000 0.443 1103 E N -1.095 119.140 120.200 0.059 0.000 2.085 1103 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 1103 E C 1.765 178.431 176.600 0.110 0.000 0.994 1103 E CA 1.435 57.874 56.400 0.065 0.000 0.801 1103 E CB -0.284 29.440 29.700 0.039 0.000 0.743 1103 E HN 0.574 nan 8.360 nan 0.000 0.453 1104 F N 1.524 121.475 119.950 0.001 0.000 2.134 1104 F HA -0.176 4.350 4.527 -0.000 0.000 0.299 1104 F C 2.493 178.277 175.800 -0.026 0.000 1.097 1104 F CA 1.930 59.942 58.000 0.019 0.000 1.264 1104 F CB -0.162 38.815 39.000 -0.038 0.000 1.001 1104 F HN -0.050 nan 8.300 nan 0.000 0.479 1105 R N -0.378 120.189 120.500 0.113 0.000 2.091 1105 R HA -0.263 4.076 4.340 -0.000 0.000 0.238 1105 R C 2.182 178.444 176.300 -0.063 0.000 1.136 1105 R CA 2.271 58.377 56.100 0.009 0.000 0.959 1105 R CB -1.575 28.780 30.300 0.092 0.000 0.856 1105 R HN 0.525 nan 8.270 nan 0.000 0.437 1106 Y N 0.649 120.870 120.300 -0.133 0.000 2.200 1106 Y HA -0.029 4.521 4.550 -0.000 0.000 0.290 1106 Y C 1.758 177.514 175.900 -0.240 0.000 1.137 1106 Y CA 1.792 59.805 58.100 -0.146 0.000 1.163 1106 Y CB 0.005 38.399 38.460 -0.109 0.000 0.988 1106 Y HN 0.027 nan 8.280 nan 0.000 0.518 1107 K N -1.190 119.013 120.400 -0.328 0.000 2.062 1107 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 1107 K C 1.144 177.262 176.600 -0.803 0.000 1.051 1107 K CA 1.639 57.532 56.287 -0.658 0.000 0.941 1107 K CB -0.160 31.836 32.500 -0.840 0.000 0.719 1107 K HN 0.354 nan 8.250 nan 0.000 0.440 1108 Y N -1.502 118.498 120.300 -0.500 0.000 2.430 1108 Y HA 0.215 4.765 4.550 -0.000 0.000 0.248 1108 Y C 1.406 177.092 175.900 -0.357 0.000 1.108 1108 Y CA 0.243 58.017 58.100 -0.543 0.000 1.264 1108 Y CB 1.201 39.052 38.460 -1.016 0.000 1.172 1108 Y HN 0.232 nan 8.280 nan 0.000 0.520 1109 G N -0.173 108.505 108.800 -0.203 0.000 2.199 1109 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.254 1109 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.254 1109 G C -0.117 174.847 174.900 0.108 0.000 0.982 1109 G CA 0.363 45.440 45.100 -0.038 0.000 0.632 1109 G HN 0.412 nan 8.290 nan 0.000 0.529 1110 Y N -0.071 120.224 120.300 -0.009 0.000 2.598 1110 Y HA 0.805 5.355 4.550 -0.000 0.000 0.340 1110 Y C -0.092 175.909 175.900 0.169 0.000 1.038 1110 Y CA -2.457 55.687 58.100 0.074 0.000 1.100 1110 Y CB 0.602 39.115 38.460 0.088 0.000 1.281 1110 Y HN -0.050 nan 8.280 nan 0.000 0.488 1111 D N 1.738 122.299 120.400 0.268 0.000 2.449 1111 D HA 0.010 4.650 4.640 -0.000 0.000 0.236 1111 D C -0.346 176.097 176.300 0.238 0.000 1.149 1111 D CA 0.416 54.536 54.000 0.200 0.000 0.878 1111 D CB 0.624 41.513 40.800 0.149 0.000 1.198 1111 D HN 0.754 nan 8.370 nan 0.000 0.446 1112 M N 3.906 123.587 119.600 0.136 0.000 2.184 1112 M HA 0.182 4.662 4.480 -0.000 0.000 0.351 1112 M C -2.229 173.921 176.300 -0.251 0.000 1.395 1112 M CA -1.226 53.936 55.300 -0.229 0.000 1.117 1112 M CB 0.967 33.322 32.600 -0.407 0.000 1.708 1112 M HN 0.066 nan 8.290 nan 0.000 0.468 1113 P HA 0.049 nan 4.420 nan 0.000 0.275 1113 P C 0.372 177.479 177.300 -0.322 0.000 1.227 1113 P CA -0.268 62.709 63.100 -0.205 0.000 0.781 1113 P CB 1.069 32.690 31.700 -0.132 0.000 0.906 1114 C N 3.021 122.170 119.300 -0.252 0.000 2.385 1114 C HA -0.181 4.278 4.460 -0.000 0.000 0.275 1114 C C 2.392 177.079 174.990 -0.505 0.000 1.207 1114 C CA 2.032 60.871 59.018 -0.298 0.000 1.760 1114 C CB -1.559 26.112 27.740 -0.116 0.000 2.051 1114 C HN 0.723 nan 8.230 nan 0.000 0.467 1115 D N -0.163 119.834 120.400 -0.672 0.000 2.269 1115 D HA -0.094 4.546 4.640 -0.000 0.000 0.208 1115 D C 1.938 177.871 176.300 -0.612 0.000 0.963 1115 D CA 1.451 54.883 54.000 -0.948 0.000 0.864 1115 D CB -0.446 39.671 40.800 -1.138 0.000 0.936 1115 D HN 0.460 nan 8.370 nan 0.000 0.505 1116 V N 1.019 120.619 119.914 -0.523 0.000 2.379 1116 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 1116 V C 2.600 178.352 176.094 -0.571 0.000 1.044 1116 V CA 0.848 62.844 62.300 -0.506 0.000 1.036 1116 V CB -0.622 30.886 31.823 -0.525 0.000 0.664 1116 V HN 0.138 nan 8.190 nan 0.000 0.453 1117 L N 1.233 122.078 121.223 -0.630 0.000 2.079 1117 L HA -0.117 4.222 4.340 -0.000 0.000 0.210 1117 L C 2.410 178.833 176.870 -0.745 0.000 1.081 1117 L CA 2.379 56.819 54.840 -0.668 0.000 0.752 1117 L CB -0.962 40.650 42.059 -0.745 0.000 0.896 1117 L HN 0.229 nan 8.230 nan 0.000 0.433 1118 A N -0.425 121.930 122.820 -0.775 0.000 1.873 1118 A HA -0.250 4.070 4.320 -0.000 0.000 0.215 1118 A C 2.426 179.615 177.584 -0.658 0.000 1.186 1118 A CA 1.779 53.472 52.037 -0.573 0.000 0.616 1118 A CB -0.649 18.224 19.000 -0.212 0.000 0.823 1118 A HN 0.519 nan 8.150 nan 0.000 0.442 1119 K N -0.427 119.383 120.400 -0.984 0.000 2.103 1119 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 1119 K C 2.145 178.456 176.600 -0.482 0.000 1.048 1119 K CA 1.891 57.574 56.287 -1.006 0.000 0.930 1119 K CB -0.141 31.908 32.500 -0.752 0.000 0.716 1119 K HN 0.316 nan 8.250 nan 0.000 0.444 1120 R N -0.230 120.032 120.500 -0.397 0.000 2.153 1120 R HA 0.073 4.413 4.340 -0.000 0.000 0.218 1120 R C 1.900 178.088 176.300 -0.187 0.000 1.072 1120 R CA 1.171 57.119 56.100 -0.253 0.000 0.990 1120 R CB 0.044 30.203 30.300 -0.235 0.000 0.889 1120 R HN 0.230 nan 8.270 nan 0.000 0.452 1121 M N -0.578 118.913 119.600 -0.182 0.000 2.388 1121 M HA 0.196 4.676 4.480 -0.000 0.000 0.265 1121 M C 2.073 178.361 176.300 -0.021 0.000 1.088 1121 M CA 1.183 56.454 55.300 -0.048 0.000 1.134 1121 M CB -0.573 32.074 32.600 0.078 0.000 1.384 1121 M HN 0.291 nan 8.290 nan 0.000 0.447 1122 A N 0.901 123.684 122.820 -0.061 0.000 1.897 1122 A HA -0.117 4.202 4.320 -0.000 0.000 0.215 1122 A C 2.005 179.560 177.584 -0.050 0.000 1.181 1122 A CA 1.509 53.545 52.037 -0.002 0.000 0.620 1122 A CB -0.944 18.081 19.000 0.042 0.000 0.821 1122 A HN 0.558 nan 8.150 nan 0.000 0.443 1123 N N -0.418 118.218 118.700 -0.107 0.000 2.069 1123 N HA -0.174 4.566 4.740 -0.000 0.000 0.191 1123 N C 1.561 176.959 175.510 -0.187 0.000 1.031 1123 N CA 1.330 54.310 53.050 -0.116 0.000 0.852 1123 N CB -0.205 38.211 38.487 -0.118 0.000 1.018 1123 N HN 0.252 nan 8.380 nan 0.000 0.423 1124 L N 1.127 122.224 121.223 -0.210 0.000 1.970 1124 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 1124 L C 2.401 178.840 176.870 -0.718 0.000 1.071 1124 L CA 1.508 56.121 54.840 -0.378 0.000 0.751 1124 L CB -1.194 40.762 42.059 -0.172 0.000 0.889 1124 L HN 0.025 nan 8.230 nan 0.000 0.432 1125 S N -1.203 114.322 115.700 -0.291 0.000 2.440 1125 S HA -0.234 4.235 4.470 -0.000 0.000 0.240 1125 S C 1.887 176.393 174.600 -0.156 0.000 1.014 1125 S CA 0.990 59.142 58.200 -0.080 0.000 0.980 1125 S CB -0.187 63.071 63.200 0.096 0.000 0.775 1125 S HN 0.461 nan 8.310 nan 0.000 0.499 1126 Q N 0.600 120.276 119.800 -0.206 0.000 2.096 1126 Q HA -0.020 4.319 4.340 -0.000 0.000 0.197 1126 Q C 1.999 177.880 176.000 -0.199 0.000 0.964 1126 Q CA 1.087 56.810 55.803 -0.133 0.000 0.838 1126 Q CB -0.241 28.449 28.738 -0.080 0.000 0.906 1126 Q HN 0.516 nan 8.270 nan 0.000 0.444 1127 I N 0.702 121.064 120.570 -0.348 0.000 2.208 1127 I HA -0.307 3.862 4.170 -0.000 0.000 0.245 1127 I C 1.965 177.952 176.117 -0.217 0.000 1.097 1127 I CA 1.210 62.333 61.300 -0.295 0.000 1.363 1127 I CB -0.625 37.172 38.000 -0.339 0.000 1.051 1127 I HN 0.169 nan 8.210 nan 0.000 0.413 1128 Y N -0.125 120.118 120.300 -0.095 0.000 2.315 1128 Y HA -0.214 4.336 4.550 -0.000 0.000 0.288 1128 Y C 2.682 178.515 175.900 -0.111 0.000 1.154 1128 Y CA 1.211 59.242 58.100 -0.115 0.000 1.229 1128 Y CB -2.003 36.406 38.460 -0.085 0.000 0.980 1128 Y HN 0.113 nan 8.280 nan 0.000 0.540 1129 T N -0.678 113.883 114.554 0.011 0.000 3.118 1129 T HA -0.090 4.260 4.350 -0.000 0.000 0.260 1129 T C 1.603 176.241 174.700 -0.103 0.000 1.139 1129 T CA 1.132 63.209 62.100 -0.037 0.000 1.085 1129 T CB -0.053 68.800 68.868 -0.025 0.000 0.934 1129 T HN 0.500 nan 8.240 nan 0.000 0.518 1130 Q N -0.291 119.448 119.800 -0.101 0.000 2.089 1130 Q HA 0.194 4.534 4.340 -0.000 0.000 0.227 1130 Q C -0.018 175.925 176.000 -0.094 0.000 0.774 1130 Q CA -0.223 55.513 55.803 -0.111 0.000 0.960 1130 Q CB 0.807 29.495 28.738 -0.083 0.000 1.179 1130 Q HN 0.189 nan 8.270 nan 0.000 0.460 1131 R N -0.047 120.382 120.500 -0.118 0.000 2.393 1131 R HA 0.519 4.859 4.340 -0.000 0.000 0.310 1131 R C 0.495 176.697 176.300 -0.163 0.000 0.968 1131 R CA 0.402 56.401 56.100 -0.169 0.000 0.867 1131 R CB 1.561 31.649 30.300 -0.352 0.000 1.124 1131 R HN 0.177 nan 8.270 nan 0.000 0.450 1132 A N 3.287 126.084 122.820 -0.038 0.000 1.865 1132 A HA -0.252 4.067 4.320 -0.000 0.000 0.217 1132 A C 1.705 179.327 177.584 0.063 0.000 1.191 1132 A CA 1.684 53.759 52.037 0.063 0.000 0.623 1132 A CB -0.687 18.420 19.000 0.179 0.000 0.826 1132 A HN 0.876 nan 8.150 nan 0.000 0.444 1133 Y N -0.373 119.962 120.300 0.058 0.000 2.420 1133 Y HA 0.368 4.918 4.550 -0.000 0.000 0.292 1133 Y C 0.965 176.894 175.900 0.049 0.000 1.119 1133 Y CA -0.028 58.105 58.100 0.054 0.000 1.229 1133 Y CB -0.723 37.765 38.460 0.046 0.000 1.026 1133 Y HN 0.298 nan 8.280 nan 0.000 0.554 1134 M N 2.283 121.703 119.600 -0.299 0.000 2.318 1134 M HA 0.517 4.997 4.480 -0.000 0.000 0.347 1134 M C -0.392 175.862 176.300 -0.077 0.000 1.175 1134 M CA -1.080 54.138 55.300 -0.137 0.000 1.075 1134 M CB 1.702 34.219 32.600 -0.138 0.000 1.614 1134 M HN 0.161 nan 8.290 nan 0.000 0.456 1135 R N 1.060 121.507 120.500 -0.088 0.000 2.540 1135 R HA 0.821 5.161 4.340 -0.000 0.000 0.287 1135 R C -3.008 173.188 176.300 -0.173 0.000 0.980 1135 R CA -1.509 54.546 56.100 -0.074 0.000 0.966 1135 R CB 0.039 30.312 30.300 -0.044 0.000 1.106 1135 R HN 0.324 nan 8.270 nan 0.000 0.480 1136 P HA 0.074 nan 4.420 nan 0.000 0.274 1136 P C -0.729 176.469 177.300 -0.170 0.000 1.260 1136 P CA -0.434 62.614 63.100 -0.086 0.000 0.793 1136 P CB 0.486 32.192 31.700 0.010 0.000 1.048 1137 L N -0.132 120.997 121.223 -0.156 0.000 2.334 1137 L HA 0.470 4.809 4.340 -0.000 0.000 0.275 1137 L C 1.425 178.238 176.870 -0.095 0.000 1.036 1137 L CA -0.673 54.086 54.840 -0.135 0.000 0.807 1137 L CB 1.121 43.099 42.059 -0.135 0.000 1.231 1137 L HN 0.477 nan 8.230 nan 0.000 0.438 1138 G N 2.306 111.067 108.800 -0.065 0.000 3.455 1138 G HA2 0.379 4.339 3.960 -0.000 0.000 0.250 1138 G HA3 0.379 4.339 3.960 -0.000 0.000 0.250 1138 G C -0.135 174.740 174.900 -0.041 0.000 1.071 1138 G CA -0.012 45.059 45.100 -0.048 0.000 1.812 1138 G HN 0.362 nan 8.290 nan 0.000 0.643 1139 V N -2.021 117.853 119.914 -0.068 0.000 2.925 1139 V HA 0.715 4.835 4.120 -0.000 0.000 0.311 1139 V C -0.603 175.453 176.094 -0.063 0.000 1.104 1139 V CA -1.546 60.730 62.300 -0.041 0.000 0.954 1139 V CB 2.255 34.063 31.823 -0.024 0.000 1.022 1139 V HN 0.083 nan 8.190 nan 0.000 0.427 1140 I N 4.047 124.595 120.570 -0.037 0.000 2.420 1140 I HA 0.416 4.585 4.170 -0.000 0.000 0.282 1140 I C -0.695 175.386 176.117 -0.061 0.000 1.019 1140 I CA -0.403 60.881 61.300 -0.026 0.000 1.130 1140 I CB 1.663 39.673 38.000 0.017 0.000 1.262 1140 I HN 0.504 nan 8.210 nan 0.000 0.454 1141 L N 6.434 127.591 121.223 -0.111 0.000 2.278 1141 L HA 0.346 4.686 4.340 -0.000 0.000 0.287 1141 L C 0.070 176.703 176.870 -0.396 0.000 1.072 1141 L CA -0.144 54.499 54.840 -0.329 0.000 0.819 1141 L CB 0.570 42.358 42.059 -0.451 0.000 1.176 1141 L HN 0.510 nan 8.230 nan 0.000 0.435 1142 T N 3.460 117.795 114.554 -0.364 0.000 2.753 1142 T HA 0.463 4.813 4.350 -0.000 0.000 0.297 1142 T C -0.336 174.184 174.700 -0.300 0.000 0.981 1142 T CA -0.260 61.708 62.100 -0.220 0.000 0.956 1142 T CB 0.067 68.873 68.868 -0.104 0.000 0.936 1142 T HN 0.062 nan 8.240 nan 0.000 0.463 1143 F N 3.006 123.001 119.950 0.075 0.000 2.404 1143 F HA 0.593 5.120 4.527 -0.000 0.000 0.339 1143 F C 0.527 176.357 175.800 0.050 0.000 1.105 1143 F CA -0.988 57.028 58.000 0.028 0.000 1.087 1143 F CB 1.240 40.255 39.000 0.025 0.000 1.143 1143 F HN 0.340 nan 8.300 nan 0.000 0.491 1144 V N 0.140 120.142 119.914 0.146 0.000 2.962 1144 V HA 0.988 5.108 4.120 -0.000 0.000 0.313 1144 V C -0.606 175.500 176.094 0.020 0.000 1.099 1144 V CA -0.547 61.813 62.300 0.100 0.000 0.971 1144 V CB 1.561 33.437 31.823 0.087 0.000 1.028 1144 V HN 0.957 nan 8.190 nan 0.000 0.430 1145 S N 1.401 117.143 115.700 0.070 0.000 2.669 1145 S HA 0.624 5.093 4.470 -0.000 0.000 0.266 1145 S C -1.031 173.618 174.600 0.080 0.000 1.149 1145 S CA -0.054 58.177 58.200 0.052 0.000 0.842 1145 S CB 1.382 64.587 63.200 0.009 0.000 1.160 1145 S HN 1.756 nan 8.310 nan 0.000 0.487 1146 V N 1.665 121.622 119.914 0.072 0.000 2.592 1146 V HA 0.370 4.490 4.120 -0.000 0.000 0.278 1146 V C -0.051 176.074 176.094 0.051 0.000 1.087 1146 V CA -0.269 62.071 62.300 0.065 0.000 1.282 1146 V CB -0.657 31.207 31.823 0.070 0.000 1.543 1146 V HN 0.939 nan 8.190 nan 0.000 0.606 1147 D N 1.589 122.015 120.400 0.044 0.000 2.571 1147 D HA -0.112 4.528 4.640 -0.000 0.000 0.231 1147 D C 1.616 177.933 176.300 0.028 0.000 1.133 1147 D CA 0.749 54.765 54.000 0.027 0.000 0.862 1147 D CB 0.968 41.772 40.800 0.006 0.000 1.179 1147 D HN 0.729 nan 8.370 nan 0.000 0.474 1148 E N 2.134 122.352 120.200 0.031 0.000 2.265 1148 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 1148 E C 1.005 177.609 176.600 0.007 0.000 0.996 1148 E CA 1.115 57.530 56.400 0.024 0.000 0.832 1148 E CB -0.031 29.687 29.700 0.031 0.000 0.756 1148 E HN 0.663 nan 8.360 nan 0.000 0.491 1149 E N 0.315 120.515 120.200 0.001 0.000 2.162 1149 E HA 0.108 4.457 4.350 -0.000 0.000 0.193 1149 E C 2.049 178.649 176.600 0.001 0.000 0.953 1149 E CA 0.265 56.659 56.400 -0.009 0.000 0.849 1149 E CB 0.278 29.964 29.700 -0.025 0.000 0.810 1149 E HN 0.277 nan 8.360 nan 0.000 0.470 1150 L N -0.241 120.990 121.223 0.014 0.000 2.513 1150 L HA 0.240 4.579 4.340 -0.000 0.000 0.222 1150 L C 1.190 178.077 176.870 0.029 0.000 1.096 1150 L CA 0.364 55.223 54.840 0.030 0.000 0.857 1150 L CB 0.109 42.206 42.059 0.064 0.000 1.026 1150 L HN 0.198 nan 8.230 nan 0.000 0.469 1151 G N 0.191 109.005 108.800 0.024 0.000 2.482 1151 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.214 1151 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.214 1151 G C -2.767 172.155 174.900 0.036 0.000 1.271 1151 G CA -1.015 44.093 45.100 0.014 0.000 0.944 1151 G HN -0.038 nan 8.290 nan 0.000 0.568 1152 P HA 0.423 nan 4.420 nan 0.000 0.263 1152 P C -0.416 176.938 177.300 0.091 0.000 1.195 1152 P CA 0.496 63.628 63.100 0.053 0.000 0.762 1152 P CB 1.085 32.803 31.700 0.030 0.000 0.799 1153 S N 3.071 118.855 115.700 0.140 0.000 2.532 1153 S HA 0.671 5.140 4.470 -0.000 0.000 0.301 1153 S C -0.226 174.523 174.600 0.249 0.000 1.083 1153 S CA -0.539 57.811 58.200 0.250 0.000 1.025 1153 S CB 0.800 64.199 63.200 0.330 0.000 1.056 1153 S HN 0.262 nan 8.310 nan 0.000 0.494 1154 I N 3.119 123.828 120.570 0.231 0.000 2.531 1154 I HA 0.316 4.486 4.170 -0.000 0.000 0.283 1154 I C -1.841 174.380 176.117 0.173 0.000 1.083 1154 I CA -0.437 60.991 61.300 0.213 0.000 1.071 1154 I CB 1.235 39.317 38.000 0.137 0.000 1.210 1154 I HN 0.553 nan 8.210 nan 0.000 0.450 1155 Y N 4.722 125.185 120.300 0.273 0.000 2.361 1155 Y HA 0.483 5.032 4.550 -0.000 0.000 0.337 1155 Y C -0.110 176.031 175.900 0.401 0.000 0.965 1155 Y CA -0.814 57.496 58.100 0.350 0.000 1.091 1155 Y CB 2.212 40.848 38.460 0.293 0.000 1.182 1155 Y HN 0.346 nan 8.280 nan 0.000 0.450 1156 K N 2.028 122.757 120.400 0.548 0.000 2.292 1156 K HA 0.588 4.907 4.320 -0.000 0.000 0.257 1156 K C -0.636 176.217 176.600 0.422 0.000 0.940 1156 K CA -0.595 55.923 56.287 0.385 0.000 0.811 1156 K CB 1.221 33.855 32.500 0.223 0.000 1.120 1156 K HN 0.763 nan 8.250 nan 0.000 0.428 1157 T N -0.108 114.641 114.554 0.326 0.000 2.918 1157 T HA 0.554 4.904 4.350 -0.000 0.000 0.286 1157 T C -0.651 174.179 174.700 0.217 0.000 1.026 1157 T CA -0.881 61.405 62.100 0.310 0.000 1.031 1157 T CB 1.481 70.526 68.868 0.295 0.000 1.046 1157 T HN 0.593 nan 8.240 nan 0.000 0.479 1158 D N 0.467 121.005 120.400 0.229 0.000 2.531 1158 D HA 0.488 5.128 4.640 -0.000 0.000 0.244 1158 D C -2.449 173.820 176.300 -0.052 0.000 1.090 1158 D CA -2.374 51.678 54.000 0.086 0.000 0.989 1158 D CB 0.639 41.596 40.800 0.261 0.000 1.433 1158 D HN 0.201 nan 8.370 nan 0.000 0.492 1159 P HA -0.016 nan 4.420 nan 0.000 0.226 1159 P C 0.910 178.143 177.300 -0.110 0.000 1.146 1159 P CA 1.526 64.441 63.100 -0.309 0.000 0.773 1159 P CB 0.041 31.380 31.700 -0.602 0.000 0.772 1160 A N -0.864 121.970 122.820 0.022 0.000 2.016 1160 A HA 0.342 4.662 4.320 -0.000 0.000 0.217 1160 A C 1.823 179.514 177.584 0.179 0.000 1.162 1160 A CA 1.316 53.492 52.037 0.231 0.000 0.662 1160 A CB -1.039 18.231 19.000 0.451 0.000 0.812 1160 A HN 0.263 nan 8.150 nan 0.000 0.450 1161 G N -3.050 105.861 108.800 0.184 0.000 2.184 1161 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.206 1161 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.206 1161 G C 0.010 175.059 174.900 0.249 0.000 0.995 1161 G CA 0.101 45.295 45.100 0.156 0.000 0.651 1161 G HN 0.777 nan 8.290 nan 0.000 0.511 1162 Y N 1.219 121.628 120.300 0.181 0.000 2.299 1162 Y HA 0.633 5.183 4.550 -0.000 0.000 0.326 1162 Y C 0.040 176.116 175.900 0.293 0.000 1.164 1162 Y CA -0.789 57.433 58.100 0.202 0.000 1.234 1162 Y CB 0.721 39.288 38.460 0.178 0.000 1.219 1162 Y HN 0.618 nan 8.280 nan 0.000 0.497 1163 Y N 4.137 124.150 120.300 -0.478 0.000 2.534 1163 Y HA 0.765 5.315 4.550 -0.000 0.000 0.345 1163 Y C -2.235 173.318 175.900 -0.579 0.000 1.031 1163 Y CA -1.356 56.564 58.100 -0.300 0.000 1.022 1163 Y CB 1.204 39.644 38.460 -0.034 0.000 1.292 1163 Y HN 0.671 nan 8.280 nan 0.000 0.459 1164 V N 1.707 121.340 119.914 -0.469 0.000 3.264 1164 V HA 0.810 4.930 4.120 -0.000 0.000 0.294 1164 V C -0.672 175.139 176.094 -0.473 0.000 1.429 1164 V CA -0.286 61.646 62.300 -0.613 0.000 1.053 1164 V CB 2.359 33.784 31.823 -0.663 0.000 1.128 1164 V HN 1.362 nan 8.190 nan 0.000 0.452 1165 G N 1.674 110.057 108.800 -0.695 0.000 2.356 1165 G HA2 0.651 4.611 3.960 -0.000 0.000 0.322 1165 G HA3 0.651 4.611 3.960 -0.000 0.000 0.322 1165 G C -1.663 172.831 174.900 -0.676 0.000 1.125 1165 G CA -0.238 44.266 45.100 -0.993 0.000 0.885 1165 G HN 0.554 nan 8.290 nan 0.000 0.467 1166 Y N 0.844 120.953 120.300 -0.317 0.000 2.446 1166 Y HA 0.326 4.876 4.550 -0.000 0.000 0.338 1166 Y C 1.556 177.387 175.900 -0.116 0.000 1.055 1166 Y CA -0.958 57.060 58.100 -0.136 0.000 1.101 1166 Y CB 2.583 41.020 38.460 -0.039 0.000 1.221 1166 Y HN 0.524 nan 8.280 nan 0.000 0.460 1167 K N 1.855 122.285 120.400 0.050 0.000 1.991 1167 K HA 0.041 4.361 4.320 -0.000 0.000 0.212 1167 K C 0.308 176.959 176.600 0.085 0.000 1.049 1167 K CA 1.556 57.821 56.287 -0.037 0.000 0.932 1167 K CB -0.028 32.350 32.500 -0.203 0.000 0.717 1167 K HN 0.679 nan 8.250 nan 0.000 0.441 1168 A N -0.181 122.772 122.820 0.222 0.000 2.569 1168 A HA 0.614 4.934 4.320 -0.000 0.000 0.290 1168 A C -0.886 176.803 177.584 0.175 0.000 1.136 1168 A CA -0.531 51.654 52.037 0.247 0.000 0.710 1168 A CB 2.218 21.456 19.000 0.396 0.000 1.303 1168 A HN 0.024 nan 8.150 nan 0.000 0.413 1169 T N -1.366 113.215 114.554 0.045 0.000 2.792 1169 T HA 0.761 5.111 4.350 -0.000 0.000 0.303 1169 T C -1.347 173.305 174.700 -0.081 0.000 1.310 1169 T CA 0.379 62.405 62.100 -0.123 0.000 1.007 1169 T CB 1.595 70.124 68.868 -0.564 0.000 1.335 1169 T HN 2.226 nan 8.240 nan 0.000 0.504 1170 A N 1.238 123.997 122.820 -0.103 0.000 2.556 1170 A HA 0.922 5.241 4.320 -0.000 0.000 0.294 1170 A C -0.846 176.699 177.584 -0.067 0.000 1.091 1170 A CA -0.679 51.323 52.037 -0.058 0.000 0.704 1170 A CB 1.779 20.770 19.000 -0.015 0.000 1.300 1170 A HN 0.962 nan 8.150 nan 0.000 0.406 1171 T N -0.722 113.806 114.554 -0.043 0.000 2.894 1171 T HA 0.872 5.222 4.350 -0.000 0.000 0.309 1171 T C 0.146 174.837 174.700 -0.015 0.000 1.208 1171 T CA -0.051 62.034 62.100 -0.026 0.000 1.016 1171 T CB 1.312 70.160 68.868 -0.034 0.000 1.192 1171 T HN 2.677 nan 8.240 nan 0.000 0.491 1172 G N 1.869 110.671 108.800 0.003 0.000 2.396 1172 G HA2 0.051 4.011 3.960 -0.000 0.000 0.254 1172 G HA3 0.051 4.011 3.960 -0.000 0.000 0.254 1172 G C -2.593 172.311 174.900 0.008 0.000 1.248 1172 G CA -0.269 44.830 45.100 -0.002 0.000 1.033 1172 G HN 0.633 nan 8.290 nan 0.000 0.502 1173 P HA 0.000 nan 4.420 nan 0.000 0.212 1173 P C 1.230 178.535 177.300 0.010 0.000 1.178 1173 P CA 1.811 64.916 63.100 0.008 0.000 0.915 1173 P CB 0.000 31.701 31.700 0.001 0.000 0.788 1174 K N 0.181 120.586 120.400 0.009 0.000 2.862 1174 K HA 0.042 4.361 4.320 -0.000 0.000 0.229 1174 K C 1.598 178.206 176.600 0.013 0.000 1.107 1174 K CA -0.019 56.275 56.287 0.012 0.000 1.222 1174 K CB -0.962 31.547 32.500 0.015 0.000 1.067 1174 K HN 0.078 nan 8.250 nan 0.000 0.464 1175 Q N 0.524 120.330 119.800 0.011 0.000 2.112 1175 Q HA -0.295 4.044 4.340 -0.000 0.000 0.206 1175 Q C 1.390 177.398 176.000 0.012 0.000 0.987 1175 Q CA 1.896 57.704 55.803 0.009 0.000 0.858 1175 Q CB 0.252 28.997 28.738 0.011 0.000 0.905 1175 Q HN 0.387 nan 8.270 nan 0.000 0.420 1176 Q N 0.222 120.030 119.800 0.013 0.000 2.311 1176 Q HA -0.067 4.272 4.340 -0.000 0.000 0.203 1176 Q C 1.526 177.535 176.000 0.015 0.000 0.954 1176 Q CA 1.372 57.184 55.803 0.015 0.000 0.885 1176 Q CB 0.211 28.956 28.738 0.012 0.000 0.963 1176 Q HN 0.435 nan 8.270 nan 0.000 0.471 1177 E N -0.411 119.796 120.200 0.013 0.000 2.072 1177 E HA -0.094 4.255 4.350 -0.000 0.000 0.191 1177 E C 1.632 178.241 176.600 0.015 0.000 0.985 1177 E CA 1.308 57.715 56.400 0.012 0.000 0.801 1177 E CB -0.009 29.697 29.700 0.009 0.000 0.750 1177 E HN 0.412 nan 8.360 nan 0.000 0.452 1178 I N 0.213 120.794 120.570 0.018 0.000 2.286 1178 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 1178 I C 2.200 178.329 176.117 0.019 0.000 1.104 1178 I CA 0.996 62.308 61.300 0.020 0.000 1.397 1178 I CB -0.382 37.631 38.000 0.022 0.000 1.072 1178 I HN 0.102 nan 8.210 nan 0.000 0.417 1179 T N 0.427 114.995 114.554 0.022 0.000 2.708 1179 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 1179 T C 1.851 176.573 174.700 0.036 0.000 1.037 1179 T CA 2.137 64.257 62.100 0.034 0.000 1.146 1179 T CB -0.277 68.613 68.868 0.037 0.000 0.865 1179 T HN 0.379 nan 8.240 nan 0.000 0.435 1180 T N 2.280 116.852 114.554 0.029 0.000 2.962 1180 T HA -0.070 4.280 4.350 -0.000 0.000 0.270 1180 T C 1.897 176.610 174.700 0.021 0.000 1.088 1180 T CA 0.663 62.780 62.100 0.028 0.000 1.127 1180 T CB -0.261 68.621 68.868 0.023 0.000 0.883 1180 T HN 0.364 nan 8.240 nan 0.000 0.493 1181 N N 1.472 120.180 118.700 0.015 0.000 2.171 1181 N HA -0.025 4.714 4.740 -0.000 0.000 0.184 1181 N C 1.804 177.291 175.510 -0.038 0.000 1.021 1181 N CA 1.016 54.072 53.050 0.011 0.000 0.854 1181 N CB -0.252 38.249 38.487 0.024 0.000 0.994 1181 N HN 0.368 nan 8.380 nan 0.000 0.426 1182 L N 1.097 122.283 121.223 -0.062 0.000 2.027 1182 L HA -0.075 4.265 4.340 -0.000 0.000 0.206 1182 L C 2.383 179.187 176.870 -0.110 0.000 1.074 1182 L CA 1.087 55.834 54.840 -0.156 0.000 0.745 1182 L CB -0.518 41.515 42.059 -0.043 0.000 0.898 1182 L HN 0.139 nan 8.230 nan 0.000 0.433 1183 E N 0.527 120.743 120.200 0.026 0.000 2.130 1183 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 1183 E C 1.363 177.997 176.600 0.057 0.000 0.998 1183 E CA 1.632 58.083 56.400 0.084 0.000 0.806 1183 E CB -0.358 29.390 29.700 0.080 0.000 0.738 1183 E HN 0.603 nan 8.360 nan 0.000 0.459 1184 N N -0.414 118.302 118.700 0.027 0.000 2.434 1184 N HA -0.060 4.680 4.740 -0.000 0.000 0.196 1184 N C 1.039 176.574 175.510 0.040 0.000 1.183 1184 N CA 0.016 53.087 53.050 0.035 0.000 0.849 1184 N CB 0.245 38.756 38.487 0.039 0.000 0.992 1184 N HN 0.157 nan 8.380 nan 0.000 0.460 1185 H N -1.080 117.894 119.070 -0.160 0.000 3.233 1185 H HA 0.153 4.709 4.556 -0.000 0.000 0.263 1185 H C 0.008 175.189 175.328 -0.245 0.000 1.168 1185 H CA 0.019 55.925 56.048 -0.236 0.000 1.159 1185 H CB 0.536 30.041 29.762 -0.427 0.000 1.593 1185 H HN 0.138 nan 8.280 nan 0.000 0.580 1186 F N 0.328 120.299 119.950 0.035 0.000 2.728 1186 F HA 0.274 4.801 4.527 -0.000 0.000 0.314 1186 F C 2.098 177.881 175.800 -0.028 0.000 1.094 1186 F CA -0.119 57.873 58.000 -0.013 0.000 1.217 1186 F CB 0.358 39.375 39.000 0.027 0.000 1.056 1186 F HN -0.003 nan 8.300 nan 0.000 0.577 1187 K N 0.764 121.245 120.400 0.135 0.000 2.243 1187 K HA -0.075 4.245 4.320 -0.000 0.000 0.201 1187 K C 2.020 178.635 176.600 0.025 0.000 1.051 1187 K CA 0.922 57.251 56.287 0.069 0.000 0.970 1187 K CB 0.311 32.842 32.500 0.051 0.000 0.755 1187 K HN 0.155 nan 8.250 nan 0.000 0.465 1188 K N -0.133 120.259 120.400 -0.013 0.000 2.276 1188 K HA 0.006 4.326 4.320 -0.000 0.000 0.198 1188 K C 1.628 178.177 176.600 -0.085 0.000 1.052 1188 K CA 0.964 57.213 56.287 -0.062 0.000 0.984 1188 K CB 0.292 32.731 32.500 -0.102 0.000 0.836 1188 K HN 0.098 nan 8.250 nan 0.000 0.490 1189 S N 0.165 115.808 115.700 -0.095 0.000 2.556 1189 S HA 0.126 4.596 4.470 -0.000 0.000 0.216 1189 S C 0.077 174.663 174.600 -0.024 0.000 0.970 1189 S CA -0.260 57.901 58.200 -0.066 0.000 0.912 1189 S CB -0.045 63.106 63.200 -0.081 0.000 0.790 1189 S HN 0.237 nan 8.310 nan 0.000 0.504 1190 K N 1.342 121.747 120.400 0.008 0.000 3.078 1190 K HA -0.184 4.136 4.320 -0.000 0.000 0.261 1190 K C 0.303 176.875 176.600 -0.047 0.000 0.947 1190 K CA 1.146 57.431 56.287 -0.004 0.000 0.702 1190 K CB -2.056 30.437 32.500 -0.012 0.000 1.318 1190 K HN 0.837 nan 8.250 nan 0.000 0.473 1191 I N -3.935 116.582 120.570 -0.088 0.000 3.690 1191 I HA 0.367 4.537 4.170 -0.000 0.000 0.280 1191 I C 0.410 176.343 176.117 -0.307 0.000 1.145 1191 I CA -0.744 60.441 61.300 -0.191 0.000 1.144 1191 I CB 1.291 39.107 38.000 -0.307 0.000 1.378 1191 I HN -0.102 nan 8.210 nan 0.000 0.478 1192 D N -0.981 119.229 120.400 -0.318 0.000 2.479 1192 D HA 0.200 4.840 4.640 -0.000 0.000 0.218 1192 D C -0.074 176.034 176.300 -0.320 0.000 1.177 1192 D CA 0.114 53.916 54.000 -0.330 0.000 0.830 1192 D CB -0.367 40.367 40.800 -0.111 0.000 1.014 1192 D HN 0.906 nan 8.370 nan 0.000 0.503 1193 H N -2.580 116.246 119.070 -0.407 0.000 2.950 1193 H HA 0.541 5.096 4.556 -0.000 0.000 0.272 1193 H C -1.359 173.953 175.328 -0.025 0.000 1.495 1193 H CA -1.147 54.769 56.048 -0.220 0.000 1.183 1193 H CB 0.448 30.148 29.762 -0.104 0.000 1.867 1193 H HN -0.229 nan 8.280 nan 0.000 0.597 1194 I N 2.170 122.822 120.570 0.136 0.000 2.337 1194 I HA 0.150 4.320 4.170 -0.000 0.000 0.285 1194 I C 0.168 176.336 176.117 0.085 0.000 1.041 1194 I CA -0.229 61.071 61.300 -0.000 0.000 1.199 1194 I CB 0.372 38.227 38.000 -0.242 0.000 1.370 1194 I HN 0.702 nan 8.210 nan 0.000 0.470 1195 N N 5.442 124.172 118.700 0.050 0.000 2.744 1195 N HA 0.015 4.755 4.740 -0.000 0.000 0.290 1195 N C -0.321 175.234 175.510 0.074 0.000 1.206 1195 N CA 0.315 53.426 53.050 0.103 0.000 1.119 1195 N CB 0.312 38.831 38.487 0.053 0.000 1.449 1195 N HN 0.521 nan 8.380 nan 0.000 0.514 1196 E N 0.538 120.783 120.200 0.075 0.000 2.314 1196 E HA 0.202 4.551 4.350 -0.000 0.000 0.272 1196 E C -0.180 176.458 176.600 0.063 0.000 0.884 1196 E CA -0.505 55.930 56.400 0.057 0.000 0.753 1196 E CB 1.428 31.154 29.700 0.044 0.000 1.213 1196 E HN 0.171 nan 8.360 nan 0.000 0.432 1197 E N 0.579 120.809 120.200 0.050 0.000 2.024 1197 E HA 0.036 4.386 4.350 -0.000 0.000 0.190 1197 E C 0.068 176.705 176.600 0.062 0.000 0.974 1197 E CA 0.816 57.248 56.400 0.053 0.000 0.810 1197 E CB -0.031 29.693 29.700 0.040 0.000 0.775 1197 E HN 0.468 nan 8.360 nan 0.000 0.453 1198 S N 1.930 117.636 115.700 0.011 0.000 2.549 1198 S HA -0.024 4.446 4.470 -0.000 0.000 0.279 1198 S C 1.136 175.711 174.600 -0.042 0.000 1.321 1198 S CA -0.613 57.551 58.200 -0.060 0.000 1.054 1198 S CB 0.248 63.334 63.200 -0.190 0.000 0.899 1198 S HN 0.502 nan 8.310 nan 0.000 0.497 1199 W N 2.591 123.936 121.300 0.075 0.000 2.392 1199 W HA -0.093 4.566 4.660 -0.000 0.000 0.279 1199 W C 0.860 177.428 176.519 0.081 0.000 1.225 1199 W CA 0.975 58.367 57.345 0.078 0.000 1.233 1199 W CB -1.218 28.301 29.460 0.098 0.000 1.122 1199 W HN 0.706 nan 8.180 nan 0.000 0.561 1200 E N 1.275 121.022 120.200 -0.754 0.000 2.070 1200 E HA -0.212 4.138 4.350 -0.000 0.000 0.197 1200 E C 2.193 178.705 176.600 -0.147 0.000 1.004 1200 E CA 2.169 58.194 56.400 -0.625 0.000 0.805 1200 E CB -0.230 29.003 29.700 -0.778 0.000 0.744 1200 E HN -0.013 nan 8.360 nan 0.000 0.451 1201 K N 0.044 120.385 120.400 -0.098 0.000 2.288 1201 K HA -0.028 4.291 4.320 -0.000 0.000 0.201 1201 K C 1.943 178.615 176.600 0.120 0.000 1.048 1201 K CA 0.574 56.873 56.287 0.020 0.000 0.956 1201 K CB 0.063 32.571 32.500 0.014 0.000 0.746 1201 K HN 0.109 nan 8.250 nan 0.000 0.461 1202 V N 0.529 120.520 119.914 0.128 0.000 2.719 1202 V HA -0.113 4.007 4.120 -0.000 0.000 0.252 1202 V C 2.320 178.559 176.094 0.243 0.000 1.065 1202 V CA 0.842 63.242 62.300 0.166 0.000 1.086 1202 V CB -0.116 31.796 31.823 0.148 0.000 0.700 1202 V HN -0.073 nan 8.190 nan 0.000 0.467 1203 V N 0.221 120.280 119.914 0.242 0.000 2.379 1203 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 1203 V C 2.416 178.621 176.094 0.185 0.000 1.044 1203 V CA 1.818 64.258 62.300 0.233 0.000 1.036 1203 V CB -0.511 31.490 31.823 0.296 0.000 0.664 1203 V HN 0.597 nan 8.190 nan 0.000 0.453 1204 E N -0.252 120.042 120.200 0.157 0.000 2.058 1204 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 1204 E C 2.059 178.752 176.600 0.156 0.000 0.997 1204 E CA 1.734 58.206 56.400 0.121 0.000 0.801 1204 E CB -0.308 29.443 29.700 0.084 0.000 0.746 1204 E HN 0.604 nan 8.360 nan 0.000 0.450 1205 F N 1.617 121.607 119.950 0.067 0.000 2.126 1205 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 1205 F C 2.158 178.023 175.800 0.108 0.000 1.096 1205 F CA 1.460 59.517 58.000 0.094 0.000 1.255 1205 F CB -0.326 38.736 39.000 0.102 0.000 0.997 1205 F HN -0.054 nan 8.300 nan 0.000 0.479 1206 A N 0.487 123.547 122.820 0.400 0.000 1.969 1206 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 1206 A C 2.304 179.935 177.584 0.079 0.000 1.169 1206 A CA 1.702 53.893 52.037 0.256 0.000 0.635 1206 A CB -1.062 18.078 19.000 0.233 0.000 0.810 1206 A HN 0.506 nan 8.150 nan 0.000 0.445 1207 I N -0.927 119.677 120.570 0.057 0.000 2.286 1207 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 1207 I C 2.594 178.721 176.117 0.016 0.000 1.104 1207 I CA 1.485 62.797 61.300 0.021 0.000 1.397 1207 I CB -0.699 37.320 38.000 0.032 0.000 1.072 1207 I HN 0.213 nan 8.210 nan 0.000 0.417 1208 T N -0.346 114.171 114.554 -0.062 0.000 2.580 1208 T HA -0.240 4.110 4.350 -0.000 0.000 0.265 1208 T C 1.798 176.333 174.700 -0.276 0.000 1.063 1208 T CA 1.478 63.466 62.100 -0.186 0.000 1.170 1208 T CB -0.492 68.192 68.868 -0.307 0.000 0.863 1208 T HN 0.354 nan 8.240 nan 0.000 0.418 1209 H N -0.081 118.766 119.070 -0.371 0.000 2.560 1209 H HA 0.118 4.674 4.556 -0.000 0.000 0.283 1209 H C 2.021 177.254 175.328 -0.157 0.000 1.028 1209 H CA 0.683 56.513 56.048 -0.363 0.000 1.221 1209 H CB -0.083 29.306 29.762 -0.621 0.000 1.363 1209 H HN 0.325 nan 8.280 nan 0.000 0.594 1210 M N -0.300 119.307 119.600 0.012 0.000 2.556 1210 M HA -0.008 4.472 4.480 -0.000 0.000 0.264 1210 M C 1.986 178.388 176.300 0.169 0.000 1.163 1210 M CA 0.518 55.875 55.300 0.096 0.000 1.186 1210 M CB 0.336 32.998 32.600 0.103 0.000 1.321 1210 M HN 0.084 nan 8.290 nan 0.000 0.485 1211 I N 0.940 121.625 120.570 0.191 0.000 2.118 1211 I HA -0.373 3.797 4.170 -0.000 0.000 0.241 1211 I C 1.690 177.780 176.117 -0.044 0.000 1.070 1211 I CA 1.504 62.841 61.300 0.062 0.000 1.327 1211 I CB -0.787 37.223 38.000 0.017 0.000 1.034 1211 I HN 0.282 nan 8.210 nan 0.000 0.405 1212 D N 1.072 121.424 120.400 -0.080 0.000 2.133 1212 D HA -0.195 4.445 4.640 -0.000 0.000 0.195 1212 D C 2.145 178.411 176.300 -0.056 0.000 0.997 1212 D CA 1.823 55.761 54.000 -0.103 0.000 0.840 1212 D CB -0.184 40.510 40.800 -0.177 0.000 0.947 1212 D HN 0.413 nan 8.370 nan 0.000 0.452 1213 A N -0.315 122.491 122.820 -0.024 0.000 2.021 1213 A HA 0.065 4.384 4.320 -0.000 0.000 0.216 1213 A C 2.162 179.747 177.584 0.001 0.000 1.163 1213 A CA 0.457 52.493 52.037 -0.002 0.000 0.676 1213 A CB -0.171 18.840 19.000 0.017 0.000 0.818 1213 A HN 0.205 nan 8.150 nan 0.000 0.453 1214 L N -1.708 119.518 121.223 0.004 0.000 2.556 1214 L HA 0.217 4.556 4.340 -0.000 0.000 0.226 1214 L C 1.615 178.447 176.870 -0.062 0.000 1.089 1214 L CA 0.557 55.393 54.840 -0.007 0.000 0.864 1214 L CB -0.111 41.976 42.059 0.047 0.000 1.067 1214 L HN 0.526 nan 8.230 nan 0.000 0.477 1215 G N 1.915 110.664 108.800 -0.084 0.000 2.225 1215 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.267 1215 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.267 1215 G C 0.284 175.096 174.900 -0.147 0.000 1.024 1215 G CA 0.674 45.714 45.100 -0.100 0.000 0.784 1215 G HN 0.443 nan 8.290 nan 0.000 0.507 1216 T N -3.073 111.336 114.554 -0.241 0.000 2.909 1216 T HA 0.692 5.042 4.350 -0.000 0.000 0.299 1216 T C -0.548 173.824 174.700 -0.546 0.000 1.073 1216 T CA -0.970 60.929 62.100 -0.335 0.000 0.999 1216 T CB 2.850 71.516 68.868 -0.336 0.000 1.098 1216 T HN 0.086 nan 8.240 nan 0.000 0.477 1217 E N 0.876 120.821 120.200 -0.425 0.000 2.349 1217 E HA 0.515 4.865 4.350 -0.000 0.000 0.262 1217 E C -0.987 175.293 176.600 -0.533 0.000 1.088 1217 E CA -0.356 55.812 56.400 -0.388 0.000 0.899 1217 E CB 0.733 30.331 29.700 -0.170 0.000 1.044 1217 E HN 0.591 nan 8.360 nan 0.000 0.420 1218 F N -0.021 119.919 119.950 -0.017 0.000 2.508 1218 F HA 0.245 4.772 4.527 -0.000 0.000 0.325 1218 F C 0.820 176.617 175.800 -0.005 0.000 1.090 1218 F CA -0.743 57.251 58.000 -0.009 0.000 0.945 1218 F CB 1.566 40.562 39.000 -0.007 0.000 1.156 1218 F HN 0.240 nan 8.300 nan 0.000 0.463 1219 S N 1.103 116.921 115.700 0.198 0.000 2.718 1219 S HA 0.338 4.807 4.470 -0.000 0.000 0.300 1219 S C 0.817 175.479 174.600 0.102 0.000 1.117 1219 S CA -0.824 57.444 58.200 0.113 0.000 1.002 1219 S CB 1.442 64.685 63.200 0.070 0.000 1.092 1219 S HN 0.778 nan 8.310 nan 0.000 0.542 1220 K N 0.352 120.792 120.400 0.067 0.000 2.442 1220 K HA -0.127 4.193 4.320 -0.000 0.000 0.200 1220 K C 0.360 176.985 176.600 0.041 0.000 1.045 1220 K CA 1.580 57.897 56.287 0.049 0.000 0.937 1220 K CB -0.553 31.971 32.500 0.039 0.000 0.757 1220 K HN 0.429 nan 8.250 nan 0.000 0.474 1221 N N 0.639 119.370 118.700 0.050 0.000 2.282 1221 N HA 0.006 4.746 4.740 -0.000 0.000 0.185 1221 N C 0.102 175.642 175.510 0.050 0.000 1.099 1221 N CA 0.418 53.494 53.050 0.043 0.000 0.878 1221 N CB 0.628 39.139 38.487 0.040 0.000 0.993 1221 N HN 0.224 nan 8.380 nan 0.000 0.481 1222 D N -0.250 120.197 120.400 0.077 0.000 2.369 1222 D HA 0.171 4.811 4.640 -0.000 0.000 0.211 1222 D C -0.019 176.282 176.300 0.002 0.000 1.077 1222 D CA 0.210 54.272 54.000 0.103 0.000 0.842 1222 D CB 1.302 42.256 40.800 0.256 0.000 0.947 1222 D HN 0.174 nan 8.370 nan 0.000 0.509 1223 L N 0.468 121.660 121.223 -0.051 0.000 2.354 1223 L HA 0.443 4.783 4.340 -0.000 0.000 0.264 1223 L C -0.294 176.532 176.870 -0.073 0.000 1.008 1223 L CA -0.712 54.043 54.840 -0.141 0.000 0.819 1223 L CB 3.092 45.025 42.059 -0.210 0.000 1.339 1223 L HN -0.269 nan 8.230 nan 0.000 0.420 1224 E N 1.147 121.298 120.200 -0.081 0.000 2.224 1224 E HA 0.578 4.928 4.350 -0.000 0.000 0.265 1224 E C -1.753 174.813 176.600 -0.057 0.000 0.878 1224 E CA -0.548 55.821 56.400 -0.051 0.000 0.759 1224 E CB 2.512 32.192 29.700 -0.032 0.000 1.164 1224 E HN 0.255 nan 8.360 nan 0.000 0.414 1225 V N 2.883 122.767 119.914 -0.050 0.000 2.540 1225 V HA 0.701 4.821 4.120 -0.000 0.000 0.302 1225 V C 0.282 176.306 176.094 -0.115 0.000 1.035 1225 V CA -0.608 61.658 62.300 -0.056 0.000 0.873 1225 V CB 1.843 33.655 31.823 -0.018 0.000 0.992 1225 V HN 0.743 nan 8.190 nan 0.000 0.428 1226 G N 2.645 111.370 108.800 -0.126 0.000 2.448 1226 G HA2 0.700 4.660 3.960 -0.000 0.000 0.324 1226 G HA3 0.700 4.660 3.960 -0.000 0.000 0.324 1226 G C -1.554 173.123 174.900 -0.373 0.000 1.203 1226 G CA -0.589 44.345 45.100 -0.277 0.000 0.954 1226 G HN 0.566 nan 8.290 nan 0.000 0.480 1227 V N 0.289 119.671 119.914 -0.887 0.000 2.808 1227 V HA 0.773 4.892 4.120 -0.000 0.000 0.308 1227 V C -0.284 175.265 176.094 -0.908 0.000 1.099 1227 V CA -0.721 61.062 62.300 -0.861 0.000 0.920 1227 V CB 1.976 33.056 31.823 -1.238 0.000 1.014 1227 V HN 1.233 nan 8.190 nan 0.000 0.425 1228 A N 2.853 125.502 122.820 -0.285 0.000 2.311 1228 A HA 0.858 5.178 4.320 -0.000 0.000 0.306 1228 A C -0.012 177.552 177.584 -0.033 0.000 1.189 1228 A CA -0.197 51.825 52.037 -0.024 0.000 0.791 1228 A CB 1.292 20.435 19.000 0.239 0.000 1.172 1228 A HN 0.953 nan 8.150 nan 0.000 0.481 1229 T N -0.424 114.136 114.554 0.010 0.000 2.922 1229 T HA 0.624 4.974 4.350 -0.000 0.000 0.281 1229 T C 0.081 174.842 174.700 0.102 0.000 1.005 1229 T CA -0.918 61.232 62.100 0.084 0.000 0.982 1229 T CB 0.659 69.606 68.868 0.131 0.000 1.158 1229 T HN 0.760 nan 8.240 nan 0.000 0.566 1230 K N 0.642 121.100 120.400 0.097 0.000 2.448 1230 K HA 0.233 4.553 4.320 -0.000 0.000 0.278 1230 K C -0.522 176.133 176.600 0.092 0.000 1.009 1230 K CA -0.116 56.222 56.287 0.085 0.000 0.995 1230 K CB -0.003 32.539 32.500 0.070 0.000 0.917 1230 K HN 0.623 nan 8.250 nan 0.000 0.481 1231 D N -0.156 120.298 120.400 0.089 0.000 2.911 1231 D HA -0.170 4.470 4.640 -0.000 0.000 0.199 1231 D C -0.663 175.701 176.300 0.107 0.000 1.041 1231 D CA 1.554 55.606 54.000 0.087 0.000 1.013 1231 D CB -0.568 40.275 40.800 0.070 0.000 1.093 1231 D HN 0.772 nan 8.370 nan 0.000 0.431 1232 K N -0.655 119.830 120.400 0.141 0.000 2.542 1232 K HA 0.490 4.810 4.320 -0.000 0.000 0.259 1232 K C -1.828 174.923 176.600 0.251 0.000 0.932 1232 K CA -0.697 55.708 56.287 0.196 0.000 0.820 1232 K CB 1.857 34.475 32.500 0.197 0.000 1.345 1232 K HN -0.076 nan 8.250 nan 0.000 0.432 1233 F N 5.417 125.421 119.950 0.090 0.000 2.507 1233 F HA 0.600 5.127 4.527 -0.000 0.000 0.328 1233 F C -1.586 174.239 175.800 0.043 0.000 1.136 1233 F CA -0.615 57.365 58.000 -0.033 0.000 0.930 1233 F CB 0.793 39.765 39.000 -0.046 0.000 1.166 1233 F HN 0.467 nan 8.300 nan 0.000 0.436 1234 F N 1.853 121.307 119.950 -0.826 0.000 2.650 1234 F HA 0.847 5.374 4.527 -0.000 0.000 0.320 1234 F C -0.893 174.445 175.800 -0.771 0.000 1.091 1234 F CA -1.015 56.616 58.000 -0.615 0.000 0.962 1234 F CB 1.231 40.009 39.000 -0.370 0.000 1.363 1234 F HN 0.461 nan 8.300 nan 0.000 0.482 1235 T N -0.161 114.242 114.554 -0.251 0.000 2.888 1235 T HA 0.693 5.043 4.350 -0.000 0.000 0.284 1235 T C -0.670 174.018 174.700 -0.021 0.000 1.017 1235 T CA -0.837 61.123 62.100 -0.233 0.000 1.022 1235 T CB 1.463 70.239 68.868 -0.153 0.000 1.013 1235 T HN 0.797 nan 8.240 nan 0.000 0.465 1236 L N 3.182 124.387 121.223 -0.031 0.000 2.380 1236 L HA 0.375 4.715 4.340 -0.000 0.000 0.273 1236 L C 1.338 178.227 176.870 0.031 0.000 1.138 1236 L CA -0.755 54.118 54.840 0.054 0.000 0.832 1236 L CB 1.016 43.124 42.059 0.083 0.000 1.124 1236 L HN 1.000 nan 8.230 nan 0.000 0.454 1237 S N 2.042 117.768 115.700 0.044 0.000 2.626 1237 S HA 0.289 4.759 4.470 -0.000 0.000 0.257 1237 S C 1.282 175.899 174.600 0.029 0.000 1.288 1237 S CA -0.173 58.043 58.200 0.027 0.000 0.980 1237 S CB 1.180 64.396 63.200 0.027 0.000 0.975 1237 S HN 0.703 nan 8.310 nan 0.000 0.577 1238 A N 0.971 123.804 122.820 0.021 0.000 1.869 1238 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 1238 A C 2.188 179.791 177.584 0.032 0.000 1.203 1238 A CA 1.970 54.021 52.037 0.023 0.000 0.638 1238 A CB -1.177 17.834 19.000 0.018 0.000 0.831 1238 A HN 0.848 nan 8.150 nan 0.000 0.450 1239 E N -0.244 119.976 120.200 0.033 0.000 2.072 1239 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 1239 E C 1.744 178.376 176.600 0.053 0.000 0.982 1239 E CA 1.109 57.531 56.400 0.038 0.000 0.803 1239 E CB -0.768 28.951 29.700 0.031 0.000 0.755 1239 E HN 0.780 nan 8.360 nan 0.000 0.453 1240 N N 0.323 119.064 118.700 0.069 0.000 2.334 1240 N HA -0.123 4.617 4.740 -0.000 0.000 0.187 1240 N C 1.722 177.303 175.510 0.118 0.000 1.016 1240 N CA 0.643 53.759 53.050 0.110 0.000 0.879 1240 N CB -0.014 38.559 38.487 0.144 0.000 0.965 1240 N HN 0.154 nan 8.380 nan 0.000 0.438 1241 I N -0.289 120.331 120.570 0.084 0.000 2.429 1241 I HA -0.110 4.060 4.170 -0.000 0.000 0.247 1241 I C 2.295 178.447 176.117 0.060 0.000 1.099 1241 I CA 0.509 61.853 61.300 0.074 0.000 1.422 1241 I CB -0.151 37.878 38.000 0.049 0.000 1.112 1241 I HN 0.044 nan 8.210 nan 0.000 0.430 1242 E N 1.823 122.053 120.200 0.050 0.000 2.147 1242 E HA -0.286 4.064 4.350 -0.000 0.000 0.199 1242 E C 1.903 178.526 176.600 0.038 0.000 1.005 1242 E CA 1.789 58.214 56.400 0.042 0.000 0.810 1242 E CB -0.052 29.669 29.700 0.035 0.000 0.736 1242 E HN 0.413 nan 8.360 nan 0.000 0.460 1243 E N -0.557 119.668 120.200 0.041 0.000 2.085 1243 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 1243 E C 2.278 178.894 176.600 0.027 0.000 0.994 1243 E CA 1.087 57.505 56.400 0.030 0.000 0.801 1243 E CB -0.092 29.628 29.700 0.033 0.000 0.743 1243 E HN 0.046 nan 8.360 nan 0.000 0.453 1244 R N 0.290 120.816 120.500 0.043 0.000 2.096 1244 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 1244 R C 2.035 178.359 176.300 0.039 0.000 1.127 1244 R CA 0.724 56.850 56.100 0.042 0.000 0.968 1244 R CB -0.311 30.034 30.300 0.075 0.000 0.861 1244 R HN 0.093 nan 8.270 nan 0.000 0.440 1245 L N -0.704 120.545 121.223 0.044 0.000 2.072 1245 L HA -0.048 4.292 4.340 -0.000 0.000 0.205 1245 L C 2.116 179.004 176.870 0.030 0.000 1.079 1245 L CA 1.257 56.124 54.840 0.045 0.000 0.752 1245 L CB -0.797 41.295 42.059 0.056 0.000 0.906 1245 L HN -0.029 nan 8.230 nan 0.000 0.436 1246 V N -0.128 119.801 119.914 0.025 0.000 2.332 1246 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 1246 V C 2.682 178.782 176.094 0.009 0.000 1.055 1246 V CA 1.668 63.977 62.300 0.015 0.000 1.038 1246 V CB -0.972 30.859 31.823 0.013 0.000 0.651 1246 V HN 0.502 nan 8.190 nan 0.000 0.450 1247 A N -0.554 122.271 122.820 0.009 0.000 1.969 1247 A HA -0.103 4.216 4.320 -0.000 0.000 0.218 1247 A C 2.154 179.741 177.584 0.005 0.000 1.169 1247 A CA 1.498 53.536 52.037 0.003 0.000 0.635 1247 A CB -0.434 18.563 19.000 -0.004 0.000 0.810 1247 A HN 0.512 nan 8.150 nan 0.000 0.445 1248 I N -0.250 120.326 120.570 0.010 0.000 2.179 1248 I HA -0.268 3.901 4.170 -0.000 0.000 0.242 1248 I C 2.901 179.017 176.117 -0.003 0.000 1.088 1248 I CA 1.164 62.467 61.300 0.005 0.000 1.357 1248 I CB -0.330 37.676 38.000 0.010 0.000 1.051 1248 I HN 0.352 nan 8.210 nan 0.000 0.409 1249 A N 0.041 122.861 122.820 0.001 0.000 2.067 1249 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 1249 A C 1.564 179.145 177.584 -0.006 0.000 1.158 1249 A CA 1.103 53.137 52.037 -0.004 0.000 0.661 1249 A CB -0.457 18.543 19.000 -0.000 0.000 0.801 1249 A HN 0.461 nan 8.150 nan 0.000 0.452 1250 E N -0.665 119.533 120.200 -0.003 0.000 2.338 1250 E HA 0.173 4.522 4.350 -0.000 0.000 0.231 1250 E C 0.214 176.812 176.600 -0.003 0.000 1.231 1250 E CA -0.160 56.238 56.400 -0.003 0.000 1.490 1250 E CB 0.252 29.951 29.700 -0.002 0.000 1.360 1250 E HN 0.459 nan 8.360 nan 0.000 0.435 1251 Q N -0.374 119.423 119.800 -0.006 0.000 1.647 1251 Q HA -0.004 4.335 4.340 -0.000 0.000 0.172 1251 Q C -0.459 175.535 176.000 -0.011 0.000 0.646 1251 Q CA 0.271 56.071 55.803 -0.004 0.000 0.718 1251 Q CB 0.745 29.483 28.738 0.001 0.000 1.190 1251 Q HN 0.274 nan 8.270 nan 0.000 0.379 1252 D N 0.000 120.390 120.400 -0.017 0.000 6.856 1252 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1252 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 1252 D CB 0.000 40.775 40.800 -0.041 0.000 0.688 1252 D HN 0.000 nan 8.370 nan 0.000 0.683