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 1qsj_1_D DATA FIRST_RESID 1010 DATA SEQUENCE CGEQNMIGMT PTVIAVHYLD QTEQWEKFGL EKRQEALELI KKGYTQQLAF DATA SEQUENCE KQPISAYAAF NNRPPSTWLT AYVSRVFSLA ANLIAIDSQV LCGAVKWLIL DATA SEQUENCE EKQKPDGVFQ EDGPVIHQEM IGGFRNTKEA DVSLTAFVLI ALQEARDICE DATA SEQUENCE GQVNSLPGSI NKAGEYLEAS YLNLQRPYTV AIAGYALALM NKLEEPYLTK DATA SEQUENCE FLNTAKDRNR WEEPGQQLYN VEATSYALLA LLLLKDFDSV PPVVRWLNDE DATA SEQUENCE RYYGGGYGST QATFMVFQAL AQYRAD 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1010 C C 0.000 174.448 174.990 -0.904 0.000 1.270 1010 C CA 0.000 58.783 59.018 -0.391 0.000 1.963 1010 C CB 0.000 27.624 27.740 -0.193 0.000 2.134 1011 G N 0.989 108.840 108.800 -1.582 0.000 3.639 1011 G HA2 -0.402 3.565 3.960 0.011 0.000 0.224 1011 G HA3 -0.402 3.565 3.960 0.011 0.000 0.224 1011 G C 0.665 175.263 174.900 -0.504 0.000 1.339 1011 G CA 1.461 45.811 45.100 -1.250 0.000 0.933 1011 G HN 0.613 nan 8.290 nan 0.000 0.568 1012 E N -0.444 119.507 120.200 -0.415 0.000 2.099 1012 E HA 0.143 4.499 4.350 0.011 0.000 0.191 1012 E C 2.403 178.832 176.600 -0.284 0.000 0.962 1012 E CA 0.742 56.998 56.400 -0.240 0.000 0.826 1012 E CB -0.088 29.527 29.700 -0.143 0.000 0.788 1012 E HN 0.509 nan 8.360 nan 0.000 0.461 1013 Q N 1.098 120.672 119.800 -0.377 0.000 2.181 1013 Q HA -0.204 4.142 4.340 0.011 0.000 0.205 1013 Q C 1.834 177.742 176.000 -0.154 0.000 0.980 1013 Q CA 1.559 57.165 55.803 -0.328 0.000 0.862 1013 Q CB -0.040 28.545 28.738 -0.255 0.000 0.905 1013 Q HN 0.072 nan 8.270 nan 0.000 0.429 1014 N N -1.079 117.540 118.700 -0.136 0.000 2.120 1014 N HA -0.154 4.593 4.740 0.011 0.000 0.188 1014 N C 1.290 176.817 175.510 0.029 0.000 1.024 1014 N CA 1.460 54.498 53.050 -0.021 0.000 0.852 1014 N CB 0.040 38.535 38.487 0.014 0.000 1.003 1014 N HN 0.183 nan 8.380 nan 0.000 0.424 1015 M N 0.045 119.649 119.600 0.007 0.000 2.229 1015 M HA 0.004 4.491 4.480 0.011 0.000 0.264 1015 M C 1.962 178.346 176.300 0.140 0.000 1.063 1015 M CA 0.842 56.204 55.300 0.104 0.000 1.114 1015 M CB -0.832 31.839 32.600 0.118 0.000 1.387 1015 M HN 0.260 nan 8.290 nan 0.000 0.420 1016 I N -0.400 120.187 120.570 0.029 0.000 2.202 1016 I HA -0.186 3.990 4.170 0.011 0.000 0.242 1016 I C 2.456 178.618 176.117 0.076 0.000 1.091 1016 I CA 1.390 62.706 61.300 0.027 0.000 1.368 1016 I CB -0.840 37.099 38.000 -0.100 0.000 1.058 1016 I HN 0.313 nan 8.210 nan 0.000 0.410 1017 G N 1.309 110.140 108.800 0.052 0.000 2.422 1017 G HA2 -0.236 3.730 3.960 0.011 0.000 0.218 1017 G HA3 -0.236 3.730 3.960 0.011 0.000 0.218 1017 G C 1.677 176.641 174.900 0.107 0.000 1.140 1017 G CA 0.828 45.973 45.100 0.075 0.000 0.775 1017 G HN 0.497 nan 8.290 nan 0.000 0.545 1018 M N -0.866 118.811 119.600 0.128 0.000 2.510 1018 M HA 0.260 4.747 4.480 0.011 0.000 0.256 1018 M C 2.045 178.443 176.300 0.164 0.000 1.132 1018 M CA 1.067 56.453 55.300 0.143 0.000 1.105 1018 M CB -0.374 32.322 32.600 0.161 0.000 1.375 1018 M HN -0.094 nan 8.290 nan 0.000 0.477 1019 T N 2.677 117.356 114.554 0.208 0.000 2.635 1019 T HA -0.072 4.284 4.350 0.011 0.000 0.267 1019 T C -0.719 174.093 174.700 0.186 0.000 1.040 1019 T CA 2.151 64.411 62.100 0.268 0.000 1.156 1019 T CB -1.380 67.711 68.868 0.373 0.000 0.863 1019 T HN 0.341 nan 8.240 nan 0.000 0.430 1020 P HA -0.072 nan 4.420 nan 0.000 0.216 1020 P C 1.600 178.891 177.300 -0.016 0.000 1.153 1020 P CA 1.359 64.510 63.100 0.086 0.000 0.858 1020 P CB -0.279 31.498 31.700 0.128 0.000 0.789 1021 T N -0.905 113.667 114.554 0.030 0.000 2.777 1021 T HA -0.078 4.279 4.350 0.011 0.000 0.266 1021 T C 1.855 176.553 174.700 -0.004 0.000 1.040 1021 T CA 1.082 63.189 62.100 0.012 0.000 1.141 1021 T CB -0.998 67.907 68.868 0.063 0.000 0.868 1021 T HN -0.128 nan 8.240 nan 0.000 0.444 1022 V N 1.208 121.141 119.914 0.032 0.000 2.255 1022 V HA -0.130 3.996 4.120 0.011 0.000 0.247 1022 V C 2.315 178.381 176.094 -0.048 0.000 1.051 1022 V CA 1.440 63.756 62.300 0.027 0.000 1.018 1022 V CB -0.472 31.402 31.823 0.085 0.000 0.641 1022 V HN 0.362 nan 8.190 nan 0.000 0.445 1023 I N -0.023 120.466 120.570 -0.135 0.000 2.928 1023 I HA -0.004 4.173 4.170 0.011 0.000 0.266 1023 I C 2.224 178.190 176.117 -0.252 0.000 1.234 1023 I CA 1.179 62.327 61.300 -0.252 0.000 1.483 1023 I CB -0.374 37.386 38.000 -0.400 0.000 1.097 1023 I HN 0.172 nan 8.210 nan 0.000 0.455 1024 A N -0.667 121.948 122.820 -0.342 0.000 1.897 1024 A HA -0.075 4.251 4.320 0.011 0.000 0.215 1024 A C 2.327 179.725 177.584 -0.309 0.000 1.181 1024 A CA 1.615 53.351 52.037 -0.502 0.000 0.620 1024 A CB -0.896 17.819 19.000 -0.476 0.000 0.821 1024 A HN 0.220 nan 8.150 nan 0.000 0.443 1025 V N -0.310 119.534 119.914 -0.117 0.000 2.358 1025 V HA -0.260 3.866 4.120 0.011 0.000 0.246 1025 V C 2.462 178.602 176.094 0.077 0.000 1.047 1025 V CA 2.428 64.776 62.300 0.080 0.000 1.035 1025 V CB -0.986 30.943 31.823 0.176 0.000 0.658 1025 V HN 0.872 nan 8.190 nan 0.000 0.452 1026 H N -0.775 118.265 119.070 -0.049 0.000 2.319 1026 H HA -0.276 4.286 4.556 0.010 0.000 0.299 1026 H C 2.158 177.456 175.328 -0.050 0.000 1.092 1026 H CA 2.544 58.563 56.048 -0.049 0.000 1.302 1026 H CB -0.357 29.343 29.762 -0.102 0.000 1.373 1026 H HN 0.492 nan 8.280 nan 0.000 0.497 1027 Y N 0.507 120.705 120.300 -0.169 0.000 2.145 1027 Y HA -0.151 4.405 4.550 0.009 0.000 0.286 1027 Y C 2.184 177.917 175.900 -0.278 0.000 1.145 1027 Y CA 1.782 59.768 58.100 -0.190 0.000 1.148 1027 Y CB -0.379 38.019 38.460 -0.104 0.000 0.981 1027 Y HN 0.240 nan 8.280 nan 0.000 0.507 1028 L N -0.180 120.784 121.223 -0.431 0.000 2.141 1028 L HA -0.192 4.154 4.340 0.011 0.000 0.209 1028 L C 1.961 178.569 176.870 -0.436 0.000 1.094 1028 L CA 1.342 55.742 54.840 -0.732 0.000 0.763 1028 L CB -0.536 40.638 42.059 -1.476 0.000 0.908 1028 L HN 0.193 nan 8.230 nan 0.000 0.437 1029 D N -0.537 119.804 120.400 -0.099 0.000 2.075 1029 D HA -0.167 4.480 4.640 0.011 0.000 0.196 1029 D C 2.346 178.571 176.300 -0.126 0.000 0.985 1029 D CA 1.011 55.058 54.000 0.078 0.000 0.834 1029 D CB -0.134 40.689 40.800 0.037 0.000 0.987 1029 D HN 0.168 nan 8.370 nan 0.000 0.452 1030 Q N -0.209 119.412 119.800 -0.298 0.000 2.170 1030 Q HA -0.082 4.265 4.340 0.011 0.000 0.203 1030 Q C 2.022 177.853 176.000 -0.282 0.000 0.976 1030 Q CA 1.575 57.194 55.803 -0.306 0.000 0.858 1030 Q CB -0.703 27.782 28.738 -0.423 0.000 0.907 1030 Q HN 0.477 nan 8.270 nan 0.000 0.433 1031 T N -2.617 111.697 114.554 -0.400 0.000 3.086 1031 T HA 0.123 4.479 4.350 0.011 0.000 0.250 1031 T C -0.022 174.534 174.700 -0.240 0.000 1.074 1031 T CA -0.041 61.836 62.100 -0.372 0.000 0.988 1031 T CB 0.042 68.532 68.868 -0.630 0.000 0.988 1031 T HN 0.313 nan 8.240 nan 0.000 0.530 1032 E N 1.342 121.436 120.200 -0.177 0.000 2.240 1032 E HA -0.204 4.152 4.350 0.011 0.000 0.194 1032 E C -0.245 176.317 176.600 -0.064 0.000 1.385 1032 E CA 0.249 56.616 56.400 -0.055 0.000 0.686 1032 E CB -1.573 28.107 29.700 -0.034 0.000 1.125 1032 E HN 0.723 nan 8.360 nan 0.000 0.359 1033 Q N -0.979 118.729 119.800 -0.153 0.000 2.141 1033 Q HA 0.097 4.443 4.340 0.011 0.000 0.248 1033 Q C 0.537 176.474 176.000 -0.106 0.000 0.834 1033 Q CA -0.294 55.432 55.803 -0.128 0.000 1.096 1033 Q CB 0.239 28.870 28.738 -0.179 0.000 1.189 1033 Q HN 0.495 nan 8.270 nan 0.000 0.471 1034 W N 0.885 122.191 121.300 0.010 0.000 2.519 1034 W HA -0.049 4.618 4.660 0.012 0.000 0.266 1034 W C 1.903 178.487 176.519 0.109 0.000 1.253 1034 W CA 0.572 57.962 57.345 0.076 0.000 1.274 1034 W CB 0.554 30.029 29.460 0.026 0.000 1.114 1034 W HN 0.313 nan 8.180 nan 0.000 0.596 1035 E N 0.774 121.128 120.200 0.256 0.000 2.038 1035 E HA -0.243 4.114 4.350 0.011 0.000 0.195 1035 E C 2.006 178.691 176.600 0.142 0.000 1.000 1035 E CA 1.613 58.113 56.400 0.168 0.000 0.803 1035 E CB -0.151 29.610 29.700 0.102 0.000 0.750 1035 E HN 0.081 nan 8.360 nan 0.000 0.448 1036 K N -1.061 119.412 120.400 0.122 0.000 2.103 1036 K HA -0.116 4.210 4.320 0.011 0.000 0.204 1036 K C 2.008 178.674 176.600 0.111 0.000 1.052 1036 K CA 0.960 57.303 56.287 0.094 0.000 0.945 1036 K CB -0.204 32.342 32.500 0.076 0.000 0.722 1036 K HN 0.115 nan 8.250 nan 0.000 0.443 1037 F N 0.395 120.350 119.950 0.008 0.000 2.113 1037 F HA 0.066 4.599 4.527 0.010 0.000 0.297 1037 F C 0.653 176.516 175.800 0.106 0.000 1.103 1037 F CA 1.813 59.814 58.000 0.002 0.000 1.248 1037 F CB 0.382 39.283 39.000 -0.166 0.000 0.999 1037 F HN 0.148 nan 8.300 nan 0.000 0.475 1038 G N 0.773 109.772 108.800 0.332 0.000 2.648 1038 G HA2 -0.059 3.908 3.960 0.011 0.000 0.317 1038 G HA3 -0.059 3.908 3.960 0.011 0.000 0.317 1038 G C 0.039 175.192 174.900 0.422 0.000 1.216 1038 G CA -0.275 44.968 45.100 0.239 0.000 1.210 1038 G HN 0.174 nan 8.290 nan 0.000 0.583 1039 L N 1.533 122.928 121.223 0.288 0.000 2.081 1039 L HA -0.068 4.279 4.340 0.011 0.000 0.212 1039 L C 2.587 179.466 176.870 0.015 0.000 1.080 1039 L CA 2.888 57.818 54.840 0.149 0.000 0.754 1039 L CB -0.680 41.416 42.059 0.062 0.000 0.893 1039 L HN 0.842 nan 8.230 nan 0.000 0.433 1040 E N -1.106 119.125 120.200 0.053 0.000 2.516 1040 E HA -0.133 4.223 4.350 0.011 0.000 0.199 1040 E C 1.725 178.352 176.600 0.045 0.000 1.069 1040 E CA 0.560 56.969 56.400 0.015 0.000 0.876 1040 E CB -0.289 29.423 29.700 0.020 0.000 0.843 1040 E HN 0.385 nan 8.360 nan 0.000 0.530 1041 K N 0.361 120.850 120.400 0.149 0.000 2.314 1041 K HA 0.134 4.460 4.320 0.011 0.000 0.198 1041 K C 1.983 178.706 176.600 0.204 0.000 1.045 1041 K CA 0.108 56.543 56.287 0.246 0.000 0.988 1041 K CB 0.107 32.875 32.500 0.445 0.000 0.783 1041 K HN -0.001 nan 8.250 nan 0.000 0.484 1042 R N 1.217 121.654 120.500 -0.105 0.000 2.120 1042 R HA -0.189 4.157 4.340 0.011 0.000 0.234 1042 R C 2.190 178.372 176.300 -0.198 0.000 1.123 1042 R CA 1.445 57.265 56.100 -0.465 0.000 0.975 1042 R CB 0.105 29.591 30.300 -1.358 0.000 0.866 1042 R HN 0.018 nan 8.270 nan 0.000 0.446 1043 Q N 0.873 120.588 119.800 -0.141 0.000 2.079 1043 Q HA -0.129 4.218 4.340 0.011 0.000 0.200 1043 Q C 1.461 177.449 176.000 -0.020 0.000 0.974 1043 Q CA 1.862 57.615 55.803 -0.083 0.000 0.840 1043 Q CB 0.098 28.793 28.738 -0.071 0.000 0.898 1043 Q HN 0.431 nan 8.270 nan 0.000 0.430 1044 E N -0.515 119.696 120.200 0.018 0.000 2.106 1044 E HA -0.145 4.212 4.350 0.011 0.000 0.192 1044 E C 1.835 178.475 176.600 0.067 0.000 0.984 1044 E CA 0.821 57.249 56.400 0.046 0.000 0.806 1044 E CB -0.162 29.577 29.700 0.065 0.000 0.750 1044 E HN 0.444 nan 8.360 nan 0.000 0.458 1045 A N 1.531 124.410 122.820 0.098 0.000 1.877 1045 A HA -0.158 4.169 4.320 0.011 0.000 0.216 1045 A C 2.220 179.847 177.584 0.071 0.000 1.186 1045 A CA 1.005 53.112 52.037 0.117 0.000 0.620 1045 A CB -0.682 18.434 19.000 0.194 0.000 0.822 1045 A HN 0.133 nan 8.150 nan 0.000 0.443 1046 L N -0.456 120.787 121.223 0.034 0.000 2.079 1046 L HA -0.187 4.160 4.340 0.011 0.000 0.210 1046 L C 2.539 179.418 176.870 0.015 0.000 1.081 1046 L CA 1.221 56.066 54.840 0.007 0.000 0.752 1046 L CB -0.550 41.488 42.059 -0.035 0.000 0.896 1046 L HN 0.377 nan 8.230 nan 0.000 0.433 1047 E N -0.123 120.089 120.200 0.021 0.000 2.150 1047 E HA -0.181 4.175 4.350 0.011 0.000 0.193 1047 E C 2.158 178.785 176.600 0.047 0.000 0.985 1047 E CA 0.701 57.118 56.400 0.028 0.000 0.814 1047 E CB -0.207 29.509 29.700 0.026 0.000 0.752 1047 E HN 0.350 nan 8.360 nan 0.000 0.466 1048 L N 0.909 122.166 121.223 0.057 0.000 2.056 1048 L HA -0.098 4.248 4.340 0.011 0.000 0.207 1048 L C 2.186 179.103 176.870 0.079 0.000 1.078 1048 L CA 1.292 56.175 54.840 0.071 0.000 0.749 1048 L CB -0.609 41.497 42.059 0.079 0.000 0.901 1048 L HN 0.077 nan 8.230 nan 0.000 0.433 1049 I N 0.111 120.723 120.570 0.070 0.000 2.286 1049 I HA -0.332 3.844 4.170 0.011 0.000 0.248 1049 I C 2.508 178.673 176.117 0.079 0.000 1.115 1049 I CA 1.179 62.523 61.300 0.074 0.000 1.392 1049 I CB -0.228 37.798 38.000 0.044 0.000 1.065 1049 I HN 0.233 nan 8.210 nan 0.000 0.418 1050 K N 0.859 121.294 120.400 0.059 0.000 2.097 1050 K HA -0.168 4.159 4.320 0.011 0.000 0.206 1050 K C 2.120 178.792 176.600 0.120 0.000 1.049 1050 K CA 1.319 57.654 56.287 0.080 0.000 0.933 1050 K CB -0.040 32.487 32.500 0.045 0.000 0.717 1050 K HN 0.234 nan 8.250 nan 0.000 0.442 1051 K N -0.177 120.278 120.400 0.093 0.000 2.057 1051 K HA -0.083 4.243 4.320 0.011 0.000 0.206 1051 K C 2.223 178.888 176.600 0.109 0.000 1.050 1051 K CA 1.331 57.671 56.287 0.088 0.000 0.935 1051 K CB -0.227 32.319 32.500 0.076 0.000 0.715 1051 K HN 0.242 nan 8.250 nan 0.000 0.439 1052 G N 0.446 109.325 108.800 0.131 0.000 2.418 1052 G HA2 -0.302 3.664 3.960 0.011 0.000 0.217 1052 G HA3 -0.302 3.664 3.960 0.011 0.000 0.217 1052 G C 1.438 176.459 174.900 0.203 0.000 1.158 1052 G CA 0.856 46.053 45.100 0.162 0.000 0.771 1052 G HN 0.337 nan 8.290 nan 0.000 0.545 1053 Y N 2.001 122.327 120.300 0.044 0.000 2.181 1053 Y HA -0.125 4.432 4.550 0.011 0.000 0.288 1053 Y C 2.923 178.835 175.900 0.019 0.000 1.146 1053 Y CA 2.215 60.279 58.100 -0.060 0.000 1.164 1053 Y CB -0.517 37.757 38.460 -0.309 0.000 0.982 1053 Y HN 0.171 nan 8.280 nan 0.000 0.515 1054 T N 0.337 114.809 114.554 -0.137 0.000 2.821 1054 T HA -0.175 4.181 4.350 0.011 0.000 0.267 1054 T C 1.703 176.348 174.700 -0.092 0.000 1.046 1054 T CA 1.411 63.390 62.100 -0.203 0.000 1.139 1054 T CB -0.229 68.622 68.868 -0.029 0.000 0.871 1054 T HN 0.225 nan 8.240 nan 0.000 0.454 1055 Q N 1.051 120.867 119.800 0.027 0.000 2.119 1055 Q HA -0.044 4.302 4.340 0.011 0.000 0.201 1055 Q C 2.252 178.382 176.000 0.216 0.000 0.972 1055 Q CA 1.417 57.287 55.803 0.111 0.000 0.847 1055 Q CB -0.457 28.378 28.738 0.160 0.000 0.903 1055 Q HN 0.461 nan 8.270 nan 0.000 0.433 1056 Q N -0.323 119.611 119.800 0.222 0.000 2.224 1056 Q HA 0.004 4.350 4.340 0.011 0.000 0.203 1056 Q C 1.851 178.064 176.000 0.355 0.000 0.970 1056 Q CA 0.917 56.931 55.803 0.351 0.000 0.865 1056 Q CB -0.141 28.806 28.738 0.349 0.000 0.922 1056 Q HN 0.428 nan 8.270 nan 0.000 0.445 1057 L N -0.473 120.818 121.223 0.113 0.000 2.265 1057 L HA -0.084 4.262 4.340 0.011 0.000 0.215 1057 L C 2.139 179.000 176.870 -0.015 0.000 1.117 1057 L CA 0.802 55.671 54.840 0.049 0.000 0.782 1057 L CB -0.673 41.297 42.059 -0.149 0.000 0.914 1057 L HN 0.243 nan 8.230 nan 0.000 0.441 1058 A N -0.463 122.291 122.820 -0.110 0.000 2.121 1058 A HA -0.096 4.231 4.320 0.011 0.000 0.218 1058 A C 1.618 178.875 177.584 -0.544 0.000 1.154 1058 A CA 1.113 52.933 52.037 -0.361 0.000 0.679 1058 A CB -0.492 18.193 19.000 -0.526 0.000 0.795 1058 A HN 0.416 nan 8.150 nan 0.000 0.458 1059 F N -0.461 119.539 119.950 0.084 0.000 2.653 1059 F HA 0.245 4.779 4.527 0.011 0.000 0.304 1059 F C 0.819 176.593 175.800 -0.044 0.000 1.092 1059 F CA -0.183 57.865 58.000 0.080 0.000 1.279 1059 F CB 0.378 39.466 39.000 0.146 0.000 1.044 1059 F HN -0.019 nan 8.300 nan 0.000 0.564 1060 K N 2.382 122.752 120.400 -0.050 0.000 2.316 1060 K HA 0.169 4.495 4.320 0.011 0.000 0.289 1060 K C -0.025 176.379 176.600 -0.327 0.000 1.070 1060 K CA -0.209 55.784 56.287 -0.490 0.000 0.928 1060 K CB 0.530 32.863 32.500 -0.279 0.000 1.039 1060 K HN 0.258 nan 8.250 nan 0.000 0.480 1061 Q N 4.095 123.659 119.800 -0.394 0.000 2.317 1061 Q HA 0.097 4.444 4.340 0.011 0.000 0.229 1061 Q C -1.771 174.101 176.000 -0.214 0.000 0.984 1061 Q CA -2.033 53.626 55.803 -0.240 0.000 0.911 1061 Q CB 0.537 29.141 28.738 -0.224 0.000 1.217 1061 Q HN 0.488 nan 8.270 nan 0.000 0.501 1062 P HA -0.194 nan 4.420 nan 0.000 0.218 1062 P C 0.870 178.117 177.300 -0.090 0.000 1.146 1062 P CA 1.158 64.206 63.100 -0.086 0.000 0.820 1062 P CB 0.132 31.804 31.700 -0.046 0.000 0.778 1063 I N -1.892 118.596 120.570 -0.137 0.000 3.428 1063 I HA -0.002 4.174 4.170 0.011 0.000 0.286 1063 I C 0.501 176.486 176.117 -0.219 0.000 1.287 1063 I CA 0.597 61.823 61.300 -0.124 0.000 1.396 1063 I CB -0.573 37.347 38.000 -0.134 0.000 1.062 1063 I HN -0.160 nan 8.210 nan 0.000 0.471 1064 S N -0.668 114.852 115.700 -0.300 0.000 2.827 1064 S HA -0.136 4.340 4.470 0.011 0.000 0.269 1064 S C 0.632 174.897 174.600 -0.559 0.000 1.323 1064 S CA 0.555 58.571 58.200 -0.307 0.000 1.176 1064 S CB -2.093 61.051 63.200 -0.093 0.000 1.436 1064 S HN 0.771 nan 8.310 nan 0.000 0.673 1065 A N -0.252 122.059 122.820 -0.847 0.000 2.248 1065 A HA 0.830 5.156 4.320 0.011 0.000 0.316 1065 A C -0.548 176.476 177.584 -0.932 0.000 1.101 1065 A CA -0.309 51.087 52.037 -1.067 0.000 0.875 1065 A CB 0.589 18.436 19.000 -1.921 0.000 1.207 1065 A HN 0.359 nan 8.150 nan 0.000 0.504 1066 Y N -1.394 118.694 120.300 -0.353 0.000 2.562 1066 Y HA 0.692 5.248 4.550 0.011 0.000 0.343 1066 Y C 0.449 176.296 175.900 -0.089 0.000 1.025 1066 Y CA 0.044 58.055 58.100 -0.150 0.000 1.082 1066 Y CB 2.279 40.675 38.460 -0.106 0.000 1.264 1066 Y HN 0.991 nan 8.280 nan 0.000 0.478 1067 A N 0.163 123.051 122.820 0.114 0.000 2.610 1067 A HA 0.704 5.030 4.320 0.011 0.000 0.291 1067 A C 0.302 177.861 177.584 -0.043 0.000 1.086 1067 A CA -0.268 51.805 52.037 0.059 0.000 0.677 1067 A CB 0.509 19.555 19.000 0.076 0.000 1.278 1067 A HN 0.970 nan 8.150 nan 0.000 0.414 1068 A N -0.214 122.487 122.820 -0.199 0.000 1.978 1068 A HA 0.328 4.655 4.320 0.011 0.000 0.220 1068 A C 0.389 177.471 177.584 -0.837 0.000 1.170 1068 A CA 1.610 53.266 52.037 -0.636 0.000 0.636 1068 A CB -0.531 17.981 19.000 -0.813 0.000 0.810 1068 A HN 0.870 nan 8.150 nan 0.000 0.448 1069 F N -3.105 116.913 119.950 0.113 0.000 2.599 1069 F HA 0.377 4.910 4.527 0.011 0.000 0.311 1069 F C 0.694 176.627 175.800 0.222 0.000 1.076 1069 F CA -1.187 56.955 58.000 0.236 0.000 0.937 1069 F CB 1.150 40.241 39.000 0.152 0.000 1.282 1069 F HN -0.190 nan 8.300 nan 0.000 0.460 1070 N N 0.550 119.502 118.700 0.420 0.000 2.520 1070 N HA -0.113 4.634 4.740 0.011 0.000 0.185 1070 N C 0.699 176.300 175.510 0.150 0.000 1.068 1070 N CA 0.904 54.079 53.050 0.207 0.000 0.911 1070 N CB -0.242 38.308 38.487 0.105 0.000 0.961 1070 N HN 0.675 nan 8.380 nan 0.000 0.446 1071 N N -0.191 118.623 118.700 0.190 0.000 2.392 1071 N HA 0.038 4.785 4.740 0.011 0.000 0.177 1071 N C 0.378 175.971 175.510 0.138 0.000 1.066 1071 N CA -0.180 52.944 53.050 0.124 0.000 0.895 1071 N CB 0.683 39.219 38.487 0.083 0.000 0.988 1071 N HN 0.066 nan 8.380 nan 0.000 0.457 1072 R N 1.925 122.548 120.500 0.205 0.000 2.308 1072 R HA 0.247 4.594 4.340 0.011 0.000 0.305 1072 R C -2.629 173.749 176.300 0.130 0.000 1.053 1072 R CA -1.771 54.441 56.100 0.187 0.000 0.957 1072 R CB 0.734 31.192 30.300 0.264 0.000 1.022 1072 R HN -0.143 nan 8.270 nan 0.000 0.461 1073 P HA 0.011 nan 4.420 nan 0.000 0.265 1073 P C -2.460 174.910 177.300 0.117 0.000 1.187 1073 P CA -0.810 62.356 63.100 0.111 0.000 0.766 1073 P CB 0.133 31.902 31.700 0.115 0.000 0.820 1074 P HA -0.027 nan 4.420 nan 0.000 0.266 1074 P C -0.339 177.089 177.300 0.213 0.000 1.195 1074 P CA 0.321 63.467 63.100 0.077 0.000 0.768 1074 P CB 0.490 32.131 31.700 -0.100 0.000 0.838 1075 S N 1.585 117.402 115.700 0.196 0.000 2.480 1075 S HA 0.248 4.725 4.470 0.011 0.000 0.286 1075 S C 1.293 176.126 174.600 0.388 0.000 1.180 1075 S CA -0.373 57.997 58.200 0.284 0.000 1.075 1075 S CB 0.176 63.526 63.200 0.251 0.000 0.996 1075 S HN 0.384 nan 8.310 nan 0.000 0.487 1076 T N 4.335 119.161 114.554 0.453 0.000 2.777 1076 T HA -0.086 4.270 4.350 0.011 0.000 0.266 1076 T C 1.199 176.090 174.700 0.319 0.000 1.040 1076 T CA 1.425 63.800 62.100 0.457 0.000 1.141 1076 T CB -0.432 68.614 68.868 0.296 0.000 0.868 1076 T HN 0.869 nan 8.240 nan 0.000 0.444 1077 W N 1.507 122.892 121.300 0.143 0.000 2.355 1077 W HA -0.079 4.587 4.660 0.010 0.000 0.309 1077 W C 1.962 178.562 176.519 0.136 0.000 1.206 1077 W CA 0.656 58.025 57.345 0.041 0.000 1.284 1077 W CB -0.598 28.810 29.460 -0.088 0.000 1.145 1077 W HN 0.131 nan 8.180 nan 0.000 0.502 1078 L N 0.604 122.054 121.223 0.379 0.000 2.046 1078 L HA -0.186 4.160 4.340 0.011 0.000 0.208 1078 L C 2.310 179.173 176.870 -0.012 0.000 1.077 1078 L CA 2.780 57.735 54.840 0.193 0.000 0.747 1078 L CB -1.316 40.894 42.059 0.250 0.000 0.896 1078 L HN -0.055 nan 8.230 nan 0.000 0.432 1079 T N -0.308 114.299 114.554 0.088 0.000 2.788 1079 T HA -0.117 4.240 4.350 0.011 0.000 0.268 1079 T C 1.872 176.543 174.700 -0.048 0.000 1.044 1079 T CA 1.198 63.352 62.100 0.089 0.000 1.139 1079 T CB -0.458 68.511 68.868 0.169 0.000 0.867 1079 T HN 0.517 nan 8.240 nan 0.000 0.454 1080 A N 0.158 122.937 122.820 -0.069 0.000 1.929 1080 A HA -0.019 4.308 4.320 0.011 0.000 0.216 1080 A C 2.056 179.417 177.584 -0.371 0.000 1.176 1080 A CA 1.074 52.986 52.037 -0.208 0.000 0.628 1080 A CB -0.875 18.022 19.000 -0.172 0.000 0.816 1080 A HN 0.603 nan 8.150 nan 0.000 0.444 1081 Y N 0.121 120.102 120.300 -0.532 0.000 2.314 1081 Y HA -0.114 4.442 4.550 0.010 0.000 0.293 1081 Y C 2.255 177.830 175.900 -0.542 0.000 1.129 1081 Y CA 1.608 59.344 58.100 -0.606 0.000 1.201 1081 Y CB 0.059 37.996 38.460 -0.871 0.000 0.999 1081 Y HN 0.087 nan 8.280 nan 0.000 0.541 1082 V N -0.842 118.755 119.914 -0.528 0.000 2.427 1082 V HA -0.268 3.858 4.120 0.011 0.000 0.248 1082 V C 2.547 178.164 176.094 -0.794 0.000 1.051 1082 V CA 1.994 63.764 62.300 -0.884 0.000 1.048 1082 V CB -0.800 30.306 31.823 -1.195 0.000 0.666 1082 V HN 0.511 nan 8.190 nan 0.000 0.456 1083 S N -0.026 115.388 115.700 -0.477 0.000 2.383 1083 S HA -0.238 4.239 4.470 0.011 0.000 0.227 1083 S C 2.210 176.642 174.600 -0.280 0.000 1.026 1083 S CA 1.780 59.817 58.200 -0.272 0.000 0.981 1083 S CB -0.301 62.784 63.200 -0.191 0.000 0.818 1083 S HN 0.596 nan 8.310 nan 0.000 0.472 1084 R N 0.030 120.258 120.500 -0.453 0.000 2.075 1084 R HA 0.009 4.355 4.340 0.011 0.000 0.232 1084 R C 2.225 178.305 176.300 -0.367 0.000 1.126 1084 R CA 1.593 57.401 56.100 -0.487 0.000 0.963 1084 R CB -0.692 29.131 30.300 -0.794 0.000 0.858 1084 R HN 0.376 nan 8.270 nan 0.000 0.435 1085 V N 0.520 120.147 119.914 -0.478 0.000 2.283 1085 V HA -0.179 3.947 4.120 0.011 0.000 0.243 1085 V C 1.974 178.157 176.094 0.148 0.000 1.039 1085 V CA 1.585 63.801 62.300 -0.139 0.000 1.016 1085 V CB -0.456 31.236 31.823 -0.217 0.000 0.650 1085 V HN 0.286 nan 8.190 nan 0.000 0.449 1086 F N 0.757 120.633 119.950 -0.123 0.000 2.202 1086 F HA -0.116 4.417 4.527 0.010 0.000 0.301 1086 F C 2.769 178.524 175.800 -0.075 0.000 1.082 1086 F CA 1.494 59.452 58.000 -0.070 0.000 1.313 1086 F CB -1.440 37.544 39.000 -0.026 0.000 1.024 1086 F HN 0.150 nan 8.300 nan 0.000 0.495 1087 S N 0.257 116.021 115.700 0.106 0.000 2.383 1087 S HA -0.155 4.321 4.470 0.011 0.000 0.227 1087 S C 2.168 176.782 174.600 0.024 0.000 1.026 1087 S CA 0.991 59.212 58.200 0.035 0.000 0.981 1087 S CB -0.526 62.665 63.200 -0.014 0.000 0.818 1087 S HN 0.395 nan 8.310 nan 0.000 0.472 1088 L N 1.184 122.428 121.223 0.036 0.000 2.095 1088 L HA 0.107 4.454 4.340 0.011 0.000 0.204 1088 L C 2.277 179.157 176.870 0.016 0.000 1.080 1088 L CA 1.280 56.126 54.840 0.010 0.000 0.759 1088 L CB -0.498 41.548 42.059 -0.022 0.000 0.914 1088 L HN 0.275 nan 8.230 nan 0.000 0.439 1089 A N -0.246 122.592 122.820 0.030 0.000 2.121 1089 A HA -0.026 4.301 4.320 0.011 0.000 0.218 1089 A C 2.353 179.885 177.584 -0.087 0.000 1.154 1089 A CA 1.185 53.212 52.037 -0.017 0.000 0.679 1089 A CB -0.841 18.150 19.000 -0.015 0.000 0.795 1089 A HN 0.565 nan 8.150 nan 0.000 0.458 1090 A N 0.469 123.243 122.820 -0.077 0.000 2.070 1090 A HA -0.146 4.180 4.320 0.011 0.000 0.220 1090 A C 1.680 179.219 177.584 -0.074 0.000 1.159 1090 A CA 1.387 53.361 52.037 -0.106 0.000 0.656 1090 A CB -0.457 18.504 19.000 -0.064 0.000 0.800 1090 A HN 0.614 nan 8.150 nan 0.000 0.453 1091 N N -0.651 118.029 118.700 -0.033 0.000 2.412 1091 N HA 0.125 4.871 4.740 0.011 0.000 0.184 1091 N C 1.161 176.657 175.510 -0.023 0.000 1.101 1091 N CA 0.644 53.684 53.050 -0.015 0.000 0.881 1091 N CB 0.246 38.749 38.487 0.027 0.000 0.969 1091 N HN 0.505 nan 8.380 nan 0.000 0.459 1092 L N -0.047 121.153 121.223 -0.038 0.000 2.526 1092 L HA 0.367 4.714 4.340 0.011 0.000 0.210 1092 L C 0.893 177.716 176.870 -0.078 0.000 1.048 1092 L CA 0.286 55.101 54.840 -0.041 0.000 0.852 1092 L CB 0.132 42.185 42.059 -0.011 0.000 1.128 1092 L HN 0.001 nan 8.230 nan 0.000 0.482 1093 I N -2.941 117.555 120.570 -0.123 0.000 3.108 1093 I HA 0.767 4.944 4.170 0.011 0.000 0.312 1093 I C -0.281 175.702 176.117 -0.224 0.000 1.095 1093 I CA -1.192 60.010 61.300 -0.163 0.000 1.000 1093 I CB 1.821 39.710 38.000 -0.185 0.000 1.229 1093 I HN -0.175 nan 8.210 nan 0.000 0.454 1094 A N 4.271 126.960 122.820 -0.219 0.000 2.444 1094 A HA 0.580 4.906 4.320 0.011 0.000 0.273 1094 A C -0.283 177.052 177.584 -0.414 0.000 1.136 1094 A CA -0.075 51.828 52.037 -0.224 0.000 0.799 1094 A CB -0.338 18.582 19.000 -0.134 0.000 1.081 1094 A HN 0.512 nan 8.150 nan 0.000 0.509 1095 I N 2.429 122.762 120.570 -0.395 0.000 2.474 1095 I HA 0.221 4.398 4.170 0.011 0.000 0.294 1095 I C -0.296 175.714 176.117 -0.179 0.000 1.005 1095 I CA -0.619 60.359 61.300 -0.536 0.000 1.113 1095 I CB 1.798 39.517 38.000 -0.469 0.000 1.289 1095 I HN 0.630 nan 8.210 nan 0.000 0.436 1096 D N 3.583 123.976 120.400 -0.010 0.000 2.343 1096 D HA 0.090 4.736 4.640 0.011 0.000 0.255 1096 D C 1.055 177.405 176.300 0.083 0.000 1.187 1096 D CA 0.413 54.458 54.000 0.076 0.000 0.875 1096 D CB 1.300 42.193 40.800 0.155 0.000 1.136 1096 D HN 0.436 nan 8.370 nan 0.000 0.469 1097 S N 2.860 118.589 115.700 0.049 0.000 2.387 1097 S HA -0.188 4.289 4.470 0.011 0.000 0.230 1097 S C 1.699 176.346 174.600 0.078 0.000 1.035 1097 S CA 1.060 59.292 58.200 0.054 0.000 1.014 1097 S CB -0.007 63.212 63.200 0.032 0.000 0.836 1097 S HN 0.571 nan 8.310 nan 0.000 0.466 1098 Q N 0.111 119.957 119.800 0.077 0.000 2.096 1098 Q HA -0.110 4.236 4.340 0.011 0.000 0.204 1098 Q C 2.276 178.340 176.000 0.108 0.000 0.982 1098 Q CA 1.487 57.337 55.803 0.078 0.000 0.850 1098 Q CB -0.372 28.404 28.738 0.063 0.000 0.901 1098 Q HN 0.457 nan 8.270 nan 0.000 0.422 1099 V N 0.905 120.910 119.914 0.151 0.000 2.270 1099 V HA -0.249 3.877 4.120 0.011 0.000 0.245 1099 V C 2.311 178.560 176.094 0.258 0.000 1.043 1099 V CA 1.444 63.877 62.300 0.221 0.000 1.014 1099 V CB -0.628 31.384 31.823 0.315 0.000 0.645 1099 V HN 0.268 nan 8.190 nan 0.000 0.447 1100 L N 0.211 121.586 121.223 0.253 0.000 1.994 1100 L HA -0.168 4.179 4.340 0.011 0.000 0.208 1100 L C 2.358 179.313 176.870 0.143 0.000 1.071 1100 L CA 2.293 57.267 54.840 0.223 0.000 0.745 1100 L CB -0.856 41.310 42.059 0.178 0.000 0.892 1100 L HN 0.402 nan 8.230 nan 0.000 0.431 1101 C N -0.051 119.316 119.300 0.112 0.000 2.448 1101 C HA 0.071 4.538 4.460 0.011 0.000 0.280 1101 C C 2.720 177.770 174.990 0.101 0.000 1.398 1101 C CA 0.229 59.299 59.018 0.087 0.000 1.774 1101 C CB -2.000 25.780 27.740 0.066 0.000 1.888 1101 C HN 0.752 nan 8.230 nan 0.000 0.519 1102 G N 0.872 109.738 108.800 0.111 0.000 2.402 1102 G HA2 -0.015 3.951 3.960 0.011 0.000 0.216 1102 G HA3 -0.015 3.951 3.960 0.011 0.000 0.216 1102 G C 1.881 176.867 174.900 0.142 0.000 1.162 1102 G CA 0.976 46.140 45.100 0.107 0.000 0.777 1102 G HN 0.583 nan 8.290 nan 0.000 0.539 1103 A N 0.109 123.020 122.820 0.152 0.000 1.902 1103 A HA 0.087 4.413 4.320 0.011 0.000 0.217 1103 A C 2.605 180.327 177.584 0.231 0.000 1.181 1103 A CA 1.769 53.919 52.037 0.188 0.000 0.623 1103 A CB -0.663 18.459 19.000 0.205 0.000 0.818 1103 A HN 0.245 nan 8.150 nan 0.000 0.443 1104 V N 0.099 120.102 119.914 0.148 0.000 2.287 1104 V HA -0.293 3.834 4.120 0.011 0.000 0.248 1104 V C 2.557 178.734 176.094 0.137 0.000 1.053 1104 V CA 2.519 64.882 62.300 0.105 0.000 1.027 1104 V CB -0.632 31.226 31.823 0.058 0.000 0.646 1104 V HN 0.694 nan 8.190 nan 0.000 0.447 1105 K N -1.134 119.354 120.400 0.146 0.000 2.032 1105 K HA -0.280 4.046 4.320 0.011 0.000 0.209 1105 K C 1.969 178.681 176.600 0.186 0.000 1.048 1105 K CA 2.248 58.617 56.287 0.137 0.000 0.927 1105 K CB -0.402 32.172 32.500 0.124 0.000 0.712 1105 K HN 0.564 nan 8.250 nan 0.000 0.441 1106 W N 1.325 122.649 121.300 0.041 0.000 2.338 1106 W HA -0.207 4.459 4.660 0.010 0.000 0.304 1106 W C 1.353 177.915 176.519 0.071 0.000 1.212 1106 W CA 1.583 58.956 57.345 0.045 0.000 1.264 1106 W CB -0.267 29.214 29.460 0.035 0.000 1.142 1106 W HN 0.047 nan 8.180 nan 0.000 0.512 1107 L N 0.139 121.485 121.223 0.204 0.000 2.012 1107 L HA -0.268 4.078 4.340 0.011 0.000 0.210 1107 L C 2.496 179.419 176.870 0.087 0.000 1.073 1107 L CA 1.780 56.628 54.840 0.015 0.000 0.748 1107 L CB -0.959 41.146 42.059 0.076 0.000 0.891 1107 L HN 0.031 nan 8.230 nan 0.000 0.431 1108 I N -0.686 119.959 120.570 0.125 0.000 2.202 1108 I HA -0.272 3.904 4.170 0.011 0.000 0.242 1108 I C 2.079 178.185 176.117 -0.019 0.000 1.091 1108 I CA 1.006 62.372 61.300 0.110 0.000 1.368 1108 I CB -0.158 37.892 38.000 0.083 0.000 1.058 1108 I HN 0.220 nan 8.210 nan 0.000 0.410 1109 L N -0.233 120.964 121.223 -0.043 0.000 2.418 1109 L HA -0.024 4.322 4.340 0.011 0.000 0.218 1109 L C 2.001 178.782 176.870 -0.148 0.000 1.125 1109 L CA 1.379 56.176 54.840 -0.073 0.000 0.835 1109 L CB -0.964 41.081 42.059 -0.023 0.000 0.953 1109 L HN 0.259 nan 8.230 nan 0.000 0.454 1110 E N -0.667 119.363 120.200 -0.285 0.000 2.332 1110 E HA 0.028 4.384 4.350 0.011 0.000 0.202 1110 E C 1.424 177.778 176.600 -0.411 0.000 0.877 1110 E CA 0.287 56.437 56.400 -0.418 0.000 0.979 1110 E CB 0.528 29.738 29.700 -0.816 0.000 0.969 1110 E HN -0.078 nan 8.360 nan 0.000 0.495 1111 K N 0.193 120.349 120.400 -0.407 0.000 2.358 1111 K HA 0.218 4.544 4.320 0.011 0.000 0.200 1111 K C -0.190 176.339 176.600 -0.120 0.000 1.030 1111 K CA 0.003 56.154 56.287 -0.226 0.000 1.097 1111 K CB 0.822 33.184 32.500 -0.228 0.000 0.862 1111 K HN 0.095 nan 8.250 nan 0.000 0.534 1112 Q N 1.245 120.877 119.800 -0.280 0.000 2.271 1112 Q HA 0.222 4.569 4.340 0.011 0.000 0.258 1112 Q C -0.849 174.912 176.000 -0.398 0.000 0.936 1112 Q CA -0.329 55.095 55.803 -0.632 0.000 0.909 1112 Q CB 1.076 29.294 28.738 -0.867 0.000 1.253 1112 Q HN -0.092 nan 8.270 nan 0.000 0.440 1113 K N 3.812 123.978 120.400 -0.391 0.000 2.090 1113 K HA 0.203 4.530 4.320 0.011 0.000 0.250 1113 K C -1.832 174.622 176.600 -0.243 0.000 1.004 1113 K CA -1.805 54.325 56.287 -0.260 0.000 0.919 1113 K CB 0.713 33.076 32.500 -0.228 0.000 1.045 1113 K HN 0.410 nan 8.250 nan 0.000 0.471 1114 P HA -0.195 nan 4.420 nan 0.000 0.220 1114 P C -0.043 177.186 177.300 -0.118 0.000 1.144 1114 P CA 1.292 64.316 63.100 -0.126 0.000 0.800 1114 P CB 0.064 31.714 31.700 -0.084 0.000 0.772 1115 D N -2.515 117.807 120.400 -0.131 0.000 2.340 1115 D HA 0.124 4.770 4.640 0.011 0.000 0.220 1115 D C 1.473 177.696 176.300 -0.128 0.000 1.039 1115 D CA 0.587 54.539 54.000 -0.080 0.000 0.866 1115 D CB -0.815 39.972 40.800 -0.022 0.000 0.913 1115 D HN 0.230 nan 8.370 nan 0.000 0.523 1116 G N -0.578 108.070 108.800 -0.253 0.000 2.213 1116 G HA2 -0.263 3.703 3.960 0.011 0.000 0.236 1116 G HA3 -0.263 3.703 3.960 0.011 0.000 0.236 1116 G C 0.249 174.828 174.900 -0.536 0.000 0.991 1116 G CA 0.077 44.988 45.100 -0.315 0.000 0.629 1116 G HN 0.387 nan 8.290 nan 0.000 0.517 1117 V N 1.030 120.535 119.914 -0.682 0.000 2.811 1117 V HA 0.572 4.698 4.120 0.011 0.000 0.302 1117 V C 0.552 176.311 176.094 -0.559 0.000 1.063 1117 V CA 0.046 61.905 62.300 -0.735 0.000 1.088 1117 V CB 0.874 32.217 31.823 -0.800 0.000 0.982 1117 V HN 0.199 nan 8.190 nan 0.000 0.485 1118 F N 2.346 122.176 119.950 -0.200 0.000 2.450 1118 F HA 0.518 5.051 4.527 0.011 0.000 0.332 1118 F C 0.417 176.174 175.800 -0.073 0.000 1.093 1118 F CA -0.437 57.491 58.000 -0.120 0.000 1.003 1118 F CB 1.671 40.626 39.000 -0.075 0.000 1.151 1118 F HN 0.581 nan 8.300 nan 0.000 0.474 1119 Q N 1.313 121.186 119.800 0.121 0.000 2.345 1119 Q HA 0.534 4.881 4.340 0.011 0.000 0.268 1119 Q C -1.415 174.672 176.000 0.145 0.000 1.054 1119 Q CA -1.128 54.734 55.803 0.099 0.000 0.835 1119 Q CB 2.543 31.297 28.738 0.027 0.000 1.339 1119 Q HN 0.515 nan 8.270 nan 0.000 0.447 1120 E N 1.541 121.848 120.200 0.179 0.000 2.092 1120 E HA 0.159 4.515 4.350 0.011 0.000 0.271 1120 E C -0.864 175.835 176.600 0.164 0.000 0.919 1120 E CA -0.284 56.246 56.400 0.217 0.000 0.760 1120 E CB 0.962 30.845 29.700 0.303 0.000 1.106 1120 E HN 0.615 nan 8.360 nan 0.000 0.408 1121 D N 2.929 123.428 120.400 0.165 0.000 2.389 1121 D HA 0.163 4.810 4.640 0.011 0.000 0.206 1121 D C 0.139 176.524 176.300 0.141 0.000 1.055 1121 D CA 0.381 54.462 54.000 0.134 0.000 0.856 1121 D CB 0.887 41.763 40.800 0.126 0.000 0.957 1121 D HN 0.455 nan 8.370 nan 0.000 0.509 1122 G N 2.095 111.000 108.800 0.174 0.000 4.040 1122 G HA2 0.397 4.363 3.960 0.011 0.000 0.328 1122 G HA3 0.397 4.363 3.960 0.011 0.000 0.328 1122 G C -2.910 172.079 174.900 0.149 0.000 1.503 1122 G CA -1.061 44.131 45.100 0.153 0.000 0.909 1122 G HN -0.192 nan 8.290 nan 0.000 0.495 1123 P HA 0.112 nan 4.420 nan 0.000 0.265 1123 P C 0.903 178.237 177.300 0.056 0.000 1.187 1123 P CA -0.095 63.050 63.100 0.076 0.000 0.766 1123 P CB 0.951 32.656 31.700 0.008 0.000 0.820 1124 V N 1.730 121.667 119.914 0.038 0.000 2.963 1124 V HA 0.087 4.213 4.120 0.011 0.000 0.306 1124 V C 1.466 177.538 176.094 -0.037 0.000 1.077 1124 V CA 0.111 62.420 62.300 0.015 0.000 1.124 1124 V CB -0.129 31.687 31.823 -0.011 0.000 0.987 1124 V HN 0.447 nan 8.190 nan 0.000 0.487 1125 I N 1.028 121.583 120.570 -0.026 0.000 2.286 1125 I HA -0.055 4.121 4.170 0.011 0.000 0.245 1125 I C 1.335 177.355 176.117 -0.161 0.000 1.104 1125 I CA 0.904 62.158 61.300 -0.077 0.000 1.397 1125 I CB -0.323 37.638 38.000 -0.066 0.000 1.072 1125 I HN 0.715 nan 8.210 nan 0.000 0.417 1126 H N 3.292 122.299 119.070 -0.104 0.000 3.092 1126 H HA 0.098 4.660 4.556 0.010 0.000 0.263 1126 H C 0.736 175.934 175.328 -0.217 0.000 1.611 1126 H CA -0.005 55.965 56.048 -0.129 0.000 1.457 1126 H CB 0.491 30.172 29.762 -0.135 0.000 1.731 1126 H HN 0.354 nan 8.280 nan 0.000 0.532 1127 Q N 1.273 120.984 119.800 -0.149 0.000 2.437 1127 Q HA -0.112 4.234 4.340 0.011 0.000 0.210 1127 Q C 1.804 177.660 176.000 -0.239 0.000 0.972 1127 Q CA 0.610 56.277 55.803 -0.228 0.000 0.903 1127 Q CB 0.302 28.926 28.738 -0.190 0.000 0.967 1127 Q HN 0.730 nan 8.270 nan 0.000 0.486 1128 E N 0.357 120.424 120.200 -0.222 0.000 2.427 1128 E HA -0.141 4.215 4.350 0.011 0.000 0.196 1128 E C 1.642 178.070 176.600 -0.287 0.000 1.028 1128 E CA 0.499 56.712 56.400 -0.312 0.000 0.864 1128 E CB -0.244 29.013 29.700 -0.740 0.000 0.813 1128 E HN 0.493 nan 8.360 nan 0.000 0.514 1129 M N 0.219 119.647 119.600 -0.287 0.000 2.502 1129 M HA 0.235 4.721 4.480 0.011 0.000 0.243 1129 M C 1.824 177.870 176.300 -0.424 0.000 1.130 1129 M CA 0.446 55.578 55.300 -0.280 0.000 1.055 1129 M CB -0.278 32.178 32.600 -0.241 0.000 1.457 1129 M HN 0.091 nan 8.290 nan 0.000 0.488 1130 I N -1.967 118.221 120.570 -0.638 0.000 3.875 1130 I HA 0.524 4.701 4.170 0.011 0.000 0.329 1130 I C 0.951 176.861 176.117 -0.344 0.000 1.295 1130 I CA 0.144 60.893 61.300 -0.917 0.000 1.129 1130 I CB -0.853 36.366 38.000 -1.302 0.000 1.008 1130 I HN 0.448 nan 8.210 nan 0.000 0.413 1131 G N 1.894 110.589 108.800 -0.176 0.000 2.566 1131 G HA2 -0.365 3.602 3.960 0.011 0.000 0.280 1131 G HA3 -0.365 3.602 3.960 0.011 0.000 0.280 1131 G C 0.840 175.337 174.900 -0.671 0.000 1.225 1131 G CA 0.197 45.228 45.100 -0.115 0.000 0.966 1131 G HN 0.562 nan 8.290 nan 0.000 0.560 1132 G N -0.807 107.280 108.800 -1.190 0.000 2.479 1132 G HA2 0.015 3.982 3.960 0.011 0.000 0.220 1132 G HA3 0.015 3.982 3.960 0.011 0.000 0.220 1132 G C 1.613 175.721 174.900 -1.320 0.000 1.115 1132 G CA 1.639 45.335 45.100 -2.340 0.000 0.757 1132 G HN 0.984 nan 8.290 nan 0.000 0.560 1133 F N 1.490 120.964 119.950 -0.793 0.000 2.373 1133 F HA -0.002 4.531 4.527 0.010 0.000 0.300 1133 F C 2.389 177.949 175.800 -0.400 0.000 1.080 1133 F CA 0.930 58.684 58.000 -0.410 0.000 1.417 1133 F CB -0.157 38.636 39.000 -0.344 0.000 1.070 1133 F HN 0.129 nan 8.300 nan 0.000 0.546 1134 R N 0.614 120.789 120.500 -0.541 0.000 2.096 1134 R HA -0.187 4.159 4.340 0.011 0.000 0.235 1134 R C 0.637 176.737 176.300 -0.334 0.000 1.127 1134 R CA 0.973 56.807 56.100 -0.443 0.000 0.968 1134 R CB -0.587 29.591 30.300 -0.204 0.000 0.861 1134 R HN 0.182 nan 8.270 nan 0.000 0.440 1135 N N 0.949 119.487 118.700 -0.271 0.000 2.416 1135 N HA -0.055 4.691 4.740 0.011 0.000 0.265 1135 N C 0.327 175.735 175.510 -0.170 0.000 1.195 1135 N CA 0.488 53.460 53.050 -0.131 0.000 0.943 1135 N CB 1.471 39.940 38.487 -0.031 0.000 1.115 1135 N HN 0.164 nan 8.380 nan 0.000 0.481 1136 T N 0.715 115.176 114.554 -0.155 0.000 3.025 1136 T HA -0.126 4.230 4.350 0.011 0.000 0.270 1136 T C 0.901 175.582 174.700 -0.031 0.000 1.126 1136 T CA 0.586 62.606 62.100 -0.135 0.000 1.105 1136 T CB 0.017 68.814 68.868 -0.119 0.000 0.884 1136 T HN 0.448 nan 8.240 nan 0.000 0.522 1137 K N 1.953 122.351 120.400 -0.004 0.000 2.436 1137 K HA -0.034 4.293 4.320 0.011 0.000 0.282 1137 K C -0.137 176.511 176.600 0.081 0.000 1.044 1137 K CA 0.380 56.690 56.287 0.038 0.000 1.028 1137 K CB -0.085 32.440 32.500 0.042 0.000 0.919 1137 K HN 0.405 nan 8.250 nan 0.000 0.474 1138 E N 1.470 121.727 120.200 0.095 0.000 2.476 1138 E HA -0.287 4.070 4.350 0.011 0.000 0.251 1138 E C 0.425 177.140 176.600 0.192 0.000 1.130 1138 E CA 0.441 56.921 56.400 0.133 0.000 0.736 1138 E CB -1.197 28.579 29.700 0.127 0.000 1.298 1138 E HN 0.773 nan 8.360 nan 0.000 0.400 1139 A N -0.066 122.868 122.820 0.191 0.000 2.067 1139 A HA -0.191 4.135 4.320 0.011 0.000 0.219 1139 A C 1.684 179.480 177.584 0.353 0.000 1.158 1139 A CA 1.678 53.903 52.037 0.313 0.000 0.661 1139 A CB 0.021 19.146 19.000 0.209 0.000 0.801 1139 A HN 0.254 nan 8.150 nan 0.000 0.452 1140 D N -0.780 119.779 120.400 0.265 0.000 2.117 1140 D HA -0.115 4.531 4.640 0.011 0.000 0.198 1140 D C 1.994 178.482 176.300 0.313 0.000 0.982 1140 D CA 1.480 55.637 54.000 0.260 0.000 0.828 1140 D CB -0.204 40.753 40.800 0.262 0.000 0.967 1140 D HN 0.229 nan 8.370 nan 0.000 0.464 1141 V N -0.480 119.625 119.914 0.318 0.000 2.591 1141 V HA -0.137 3.989 4.120 0.011 0.000 0.249 1141 V C 2.060 178.286 176.094 0.219 0.000 1.053 1141 V CA 1.801 64.274 62.300 0.288 0.000 1.068 1141 V CB -0.173 31.765 31.823 0.191 0.000 0.689 1141 V HN 0.048 nan 8.190 nan 0.000 0.462 1142 S N 0.212 116.059 115.700 0.246 0.000 2.348 1142 S HA -0.146 4.331 4.470 0.011 0.000 0.221 1142 S C 1.752 176.407 174.600 0.091 0.000 1.033 1142 S CA 2.056 60.406 58.200 0.249 0.000 1.010 1142 S CB -0.463 63.014 63.200 0.462 0.000 0.891 1142 S HN 0.574 nan 8.310 nan 0.000 0.442 1143 L N 1.543 122.774 121.223 0.013 0.000 2.056 1143 L HA -0.062 4.285 4.340 0.011 0.000 0.207 1143 L C 2.294 179.202 176.870 0.063 0.000 1.078 1143 L CA 1.889 56.639 54.840 -0.149 0.000 0.749 1143 L CB -1.339 40.673 42.059 -0.079 0.000 0.901 1143 L HN 0.227 nan 8.230 nan 0.000 0.433 1144 T N -0.159 114.495 114.554 0.168 0.000 2.720 1144 T HA -0.171 4.185 4.350 0.011 0.000 0.268 1144 T C 1.878 176.666 174.700 0.146 0.000 1.037 1144 T CA 1.395 63.650 62.100 0.259 0.000 1.144 1144 T CB -0.492 68.539 68.868 0.272 0.000 0.864 1144 T HN 0.526 nan 8.240 nan 0.000 0.444 1145 A N 0.904 123.778 122.820 0.089 0.000 1.873 1145 A HA 0.026 4.352 4.320 0.011 0.000 0.215 1145 A C 2.018 179.562 177.584 -0.066 0.000 1.186 1145 A CA 1.233 53.261 52.037 -0.015 0.000 0.616 1145 A CB -0.980 17.988 19.000 -0.054 0.000 0.823 1145 A HN 0.487 nan 8.150 nan 0.000 0.442 1146 F N 0.809 120.652 119.950 -0.177 0.000 2.095 1146 F HA -0.186 4.347 4.527 0.010 0.000 0.298 1146 F C 2.199 177.845 175.800 -0.256 0.000 1.104 1146 F CA 2.163 60.048 58.000 -0.191 0.000 1.232 1146 F CB -0.257 38.650 39.000 -0.155 0.000 0.987 1146 F HN 0.033 nan 8.300 nan 0.000 0.475 1147 V N 0.485 120.285 119.914 -0.190 0.000 2.358 1147 V HA -0.254 3.873 4.120 0.011 0.000 0.246 1147 V C 2.328 178.141 176.094 -0.469 0.000 1.047 1147 V CA 1.574 63.577 62.300 -0.496 0.000 1.035 1147 V CB -0.842 30.423 31.823 -0.930 0.000 0.658 1147 V HN 0.462 nan 8.190 nan 0.000 0.452 1148 L N 0.347 121.407 121.223 -0.273 0.000 2.042 1148 L HA -0.161 4.185 4.340 0.011 0.000 0.210 1148 L C 2.165 178.904 176.870 -0.217 0.000 1.076 1148 L CA 1.936 56.684 54.840 -0.154 0.000 0.749 1148 L CB -0.787 41.239 42.059 -0.055 0.000 0.893 1148 L HN 0.248 nan 8.230 nan 0.000 0.432 1149 I N -0.229 120.184 120.570 -0.262 0.000 2.226 1149 I HA -0.281 3.895 4.170 0.011 0.000 0.245 1149 I C 2.597 178.551 176.117 -0.271 0.000 1.100 1149 I CA 1.243 62.393 61.300 -0.249 0.000 1.374 1149 I CB -0.633 37.264 38.000 -0.172 0.000 1.057 1149 I HN 0.371 nan 8.210 nan 0.000 0.413 1150 A N 0.790 123.357 122.820 -0.422 0.000 1.933 1150 A HA -0.134 4.192 4.320 0.011 0.000 0.218 1150 A C 2.291 179.711 177.584 -0.274 0.000 1.175 1150 A CA 1.316 53.098 52.037 -0.426 0.000 0.628 1150 A CB -0.772 17.861 19.000 -0.612 0.000 0.814 1150 A HN 0.381 nan 8.150 nan 0.000 0.444 1151 L N -1.087 119.986 121.223 -0.251 0.000 2.093 1151 L HA -0.194 4.152 4.340 0.011 0.000 0.208 1151 L C 2.915 179.716 176.870 -0.115 0.000 1.085 1151 L CA 1.134 55.880 54.840 -0.157 0.000 0.755 1151 L CB -0.541 41.441 42.059 -0.127 0.000 0.904 1151 L HN 0.389 nan 8.230 nan 0.000 0.435 1152 Q N 0.473 120.194 119.800 -0.132 0.000 2.050 1152 Q HA -0.246 4.100 4.340 0.011 0.000 0.202 1152 Q C 2.055 178.005 176.000 -0.084 0.000 0.980 1152 Q CA 1.728 57.465 55.803 -0.109 0.000 0.840 1152 Q CB -0.108 28.543 28.738 -0.146 0.000 0.898 1152 Q HN 0.517 nan 8.270 nan 0.000 0.424 1153 E N -0.416 119.729 120.200 -0.092 0.000 2.265 1153 E HA -0.106 4.250 4.350 0.011 0.000 0.196 1153 E C 1.315 177.884 176.600 -0.051 0.000 0.996 1153 E CA 0.814 57.179 56.400 -0.059 0.000 0.832 1153 E CB 0.055 29.716 29.700 -0.066 0.000 0.756 1153 E HN 0.314 nan 8.360 nan 0.000 0.491 1154 A N 0.149 122.929 122.820 -0.065 0.000 2.275 1154 A HA 0.077 4.403 4.320 0.011 0.000 0.212 1154 A C 1.660 179.230 177.584 -0.024 0.000 1.201 1154 A CA -0.068 51.945 52.037 -0.040 0.000 0.843 1154 A CB 0.060 19.032 19.000 -0.047 0.000 0.873 1154 A HN 0.035 nan 8.150 nan 0.000 0.492 1155 R N 0.279 120.761 120.500 -0.030 0.000 2.083 1155 R HA -0.151 4.195 4.340 0.011 0.000 0.237 1155 R C 1.269 177.561 176.300 -0.012 0.000 1.137 1155 R CA 1.655 57.742 56.100 -0.022 0.000 0.951 1155 R CB -0.307 29.975 30.300 -0.029 0.000 0.851 1155 R HN 0.402 nan 8.270 nan 0.000 0.434 1156 D N 0.273 120.666 120.400 -0.011 0.000 2.170 1156 D HA -0.202 4.444 4.640 0.011 0.000 0.193 1156 D C 1.742 178.039 176.300 -0.004 0.000 1.004 1156 D CA 1.479 55.475 54.000 -0.006 0.000 0.860 1156 D CB -0.032 40.766 40.800 -0.004 0.000 0.931 1156 D HN 0.302 nan 8.370 nan 0.000 0.448 1157 I N -0.778 119.791 120.570 -0.001 0.000 3.172 1157 I HA -0.076 4.101 4.170 0.011 0.000 0.278 1157 I C 1.855 177.977 176.117 0.009 0.000 1.174 1157 I CA 0.256 61.558 61.300 0.003 0.000 1.445 1157 I CB 0.474 38.478 38.000 0.006 0.000 1.175 1157 I HN 0.013 nan 8.210 nan 0.000 0.447 1158 C N -0.026 119.280 119.300 0.010 0.000 2.674 1158 C HA 0.044 4.511 4.460 0.011 0.000 0.276 1158 C C 2.501 177.498 174.990 0.011 0.000 1.300 1158 C CA -0.219 58.808 59.018 0.016 0.000 1.732 1158 C CB -0.501 27.252 27.740 0.021 0.000 2.076 1158 C HN 0.462 nan 8.230 nan 0.000 0.548 1159 E N 1.554 121.756 120.200 0.003 0.000 2.130 1159 E HA -0.182 4.174 4.350 0.011 0.000 0.196 1159 E C 2.252 178.855 176.600 0.004 0.000 0.998 1159 E CA 1.554 57.955 56.400 0.001 0.000 0.806 1159 E CB -0.269 29.428 29.700 -0.005 0.000 0.738 1159 E HN 0.690 nan 8.360 nan 0.000 0.459 1160 G N 0.094 108.897 108.800 0.004 0.000 2.422 1160 G HA2 -0.254 3.712 3.960 0.011 0.000 0.218 1160 G HA3 -0.254 3.712 3.960 0.011 0.000 0.218 1160 G C 1.338 176.243 174.900 0.009 0.000 1.140 1160 G CA 0.511 45.614 45.100 0.005 0.000 0.775 1160 G HN 0.284 nan 8.290 nan 0.000 0.545 1161 Q N -0.706 119.102 119.800 0.013 0.000 2.302 1161 Q HA 0.139 4.486 4.340 0.011 0.000 0.202 1161 Q C 0.102 176.115 176.000 0.021 0.000 0.936 1161 Q CA 0.402 56.216 55.803 0.019 0.000 0.886 1161 Q CB 0.854 29.607 28.738 0.025 0.000 0.986 1161 Q HN 0.330 nan 8.270 nan 0.000 0.487 1162 V N 1.786 121.713 119.914 0.020 0.000 2.315 1162 V HA 0.137 4.263 4.120 0.011 0.000 0.265 1162 V C 0.234 176.336 176.094 0.014 0.000 1.019 1162 V CA -0.347 61.966 62.300 0.022 0.000 0.824 1162 V CB 0.644 32.486 31.823 0.031 0.000 1.072 1162 V HN 0.273 nan 8.190 nan 0.000 0.448 1163 N N 1.702 120.408 118.700 0.010 0.000 2.585 1163 N HA -0.140 4.607 4.740 0.011 0.000 0.188 1163 N C 1.901 177.413 175.510 0.003 0.000 1.102 1163 N CA 1.096 54.149 53.050 0.005 0.000 0.920 1163 N CB 0.246 38.735 38.487 0.003 0.000 0.963 1163 N HN 0.731 nan 8.380 nan 0.000 0.447 1164 S N 0.074 115.778 115.700 0.007 0.000 2.558 1164 S HA 0.026 4.502 4.470 0.011 0.000 0.217 1164 S C 1.735 176.339 174.600 0.007 0.000 0.975 1164 S CA -0.169 58.033 58.200 0.004 0.000 0.912 1164 S CB 0.003 63.206 63.200 0.005 0.000 0.776 1164 S HN 0.133 nan 8.310 nan 0.000 0.526 1165 L N 3.037 124.267 121.223 0.011 0.000 1.989 1165 L HA 0.118 4.464 4.340 0.011 0.000 0.211 1165 L C -1.091 175.782 176.870 0.005 0.000 1.071 1165 L CA 1.893 56.742 54.840 0.014 0.000 0.749 1165 L CB -1.526 40.538 42.059 0.009 0.000 0.890 1165 L HN 0.169 nan 8.230 nan 0.000 0.431 1166 P HA -0.094 nan 4.420 nan 0.000 0.216 1166 P C 1.619 178.912 177.300 -0.013 0.000 1.150 1166 P CA 1.744 64.836 63.100 -0.013 0.000 0.837 1166 P CB -0.378 31.313 31.700 -0.015 0.000 0.786 1167 G N -0.464 108.329 108.800 -0.012 0.000 2.402 1167 G HA2 -0.253 3.713 3.960 0.011 0.000 0.216 1167 G HA3 -0.253 3.713 3.960 0.011 0.000 0.216 1167 G C 1.853 176.741 174.900 -0.021 0.000 1.162 1167 G CA 1.107 46.196 45.100 -0.018 0.000 0.777 1167 G HN 0.362 nan 8.290 nan 0.000 0.539 1168 S N 0.320 116.015 115.700 -0.008 0.000 2.368 1168 S HA -0.077 4.399 4.470 0.011 0.000 0.225 1168 S C 2.416 177.034 174.600 0.030 0.000 1.030 1168 S CA 1.210 59.409 58.200 -0.002 0.000 0.999 1168 S CB -0.302 62.931 63.200 0.055 0.000 0.844 1168 S HN 0.351 nan 8.310 nan 0.000 0.459 1169 I N 1.807 122.398 120.570 0.036 0.000 2.226 1169 I HA -0.161 4.015 4.170 0.011 0.000 0.245 1169 I C 2.803 178.917 176.117 -0.004 0.000 1.100 1169 I CA 1.262 62.578 61.300 0.027 0.000 1.374 1169 I CB -0.513 37.480 38.000 -0.011 0.000 1.057 1169 I HN 0.456 nan 8.210 nan 0.000 0.413 1170 N N 1.205 119.894 118.700 -0.020 0.000 2.120 1170 N HA -0.237 4.510 4.740 0.011 0.000 0.188 1170 N C 1.892 177.386 175.510 -0.028 0.000 1.024 1170 N CA 1.383 54.414 53.050 -0.031 0.000 0.852 1170 N CB 0.037 38.506 38.487 -0.030 0.000 1.003 1170 N HN 0.321 nan 8.380 nan 0.000 0.424 1171 K N 0.532 120.913 120.400 -0.031 0.000 2.097 1171 K HA -0.026 4.300 4.320 0.011 0.000 0.205 1171 K C 1.983 178.570 176.600 -0.022 0.000 1.050 1171 K CA 1.067 57.330 56.287 -0.040 0.000 0.938 1171 K CB -0.087 32.365 32.500 -0.080 0.000 0.718 1171 K HN 0.117 nan 8.250 nan 0.000 0.442 1172 A N 0.831 123.641 122.820 -0.015 0.000 1.877 1172 A HA -0.090 4.236 4.320 0.011 0.000 0.216 1172 A C 2.365 179.990 177.584 0.069 0.000 1.186 1172 A CA 1.938 54.002 52.037 0.045 0.000 0.620 1172 A CB -1.323 17.776 19.000 0.164 0.000 0.822 1172 A HN 0.536 nan 8.150 nan 0.000 0.443 1173 G N -0.530 108.273 108.800 0.005 0.000 2.442 1173 G HA2 -0.226 3.740 3.960 0.011 0.000 0.219 1173 G HA3 -0.226 3.740 3.960 0.011 0.000 0.219 1173 G C 1.423 176.284 174.900 -0.066 0.000 1.141 1173 G CA 1.038 46.106 45.100 -0.055 0.000 0.763 1173 G HN 0.676 nan 8.290 nan 0.000 0.554 1174 E N -0.761 119.422 120.200 -0.028 0.000 2.072 1174 E HA -0.135 4.221 4.350 0.011 0.000 0.191 1174 E C 2.075 178.674 176.600 -0.001 0.000 0.985 1174 E CA 0.830 57.212 56.400 -0.029 0.000 0.801 1174 E CB -0.250 29.447 29.700 -0.004 0.000 0.750 1174 E HN 0.561 nan 8.360 nan 0.000 0.452 1175 Y N 1.700 121.962 120.300 -0.063 0.000 2.128 1175 Y HA -0.225 4.331 4.550 0.011 0.000 0.284 1175 Y C 1.922 177.801 175.900 -0.035 0.000 1.154 1175 Y CA 1.433 59.508 58.100 -0.042 0.000 1.149 1175 Y CB -0.206 38.230 38.460 -0.040 0.000 0.976 1175 Y HN -0.057 nan 8.280 nan 0.000 0.505 1176 L N -0.105 121.108 121.223 -0.016 0.000 2.046 1176 L HA -0.223 4.124 4.340 0.011 0.000 0.208 1176 L C 2.527 179.279 176.870 -0.197 0.000 1.077 1176 L CA 1.917 56.699 54.840 -0.097 0.000 0.747 1176 L CB -0.683 41.341 42.059 -0.059 0.000 0.896 1176 L HN 0.267 nan 8.230 nan 0.000 0.432 1177 E N 0.284 120.321 120.200 -0.273 0.000 2.058 1177 E HA -0.248 4.109 4.350 0.011 0.000 0.194 1177 E C 2.223 178.695 176.600 -0.213 0.000 0.997 1177 E CA 1.257 57.395 56.400 -0.437 0.000 0.801 1177 E CB -0.050 29.434 29.700 -0.360 0.000 0.746 1177 E HN 0.467 nan 8.360 nan 0.000 0.450 1178 A N 0.198 122.928 122.820 -0.149 0.000 2.070 1178 A HA -0.133 4.193 4.320 0.011 0.000 0.220 1178 A C 2.001 179.515 177.584 -0.116 0.000 1.159 1178 A CA 1.772 53.749 52.037 -0.099 0.000 0.656 1178 A CB -0.094 18.834 19.000 -0.119 0.000 0.800 1178 A HN 0.312 nan 8.150 nan 0.000 0.453 1179 S N -2.834 112.755 115.700 -0.184 0.000 2.603 1179 S HA 0.170 4.646 4.470 0.011 0.000 0.232 1179 S C 1.262 175.858 174.600 -0.007 0.000 1.016 1179 S CA -0.043 58.073 58.200 -0.141 0.000 0.976 1179 S CB -0.482 62.538 63.200 -0.301 0.000 0.921 1179 S HN 0.459 nan 8.310 nan 0.000 0.516 1180 Y N 2.996 123.234 120.300 -0.104 0.000 2.070 1180 Y HA -0.085 4.471 4.550 0.010 0.000 0.280 1180 Y C 1.905 177.852 175.900 0.079 0.000 1.148 1180 Y CA 1.349 59.433 58.100 -0.027 0.000 1.125 1180 Y CB -0.514 37.884 38.460 -0.103 0.000 0.975 1180 Y HN 0.171 nan 8.280 nan 0.000 0.492 1181 L N 0.404 121.744 121.223 0.194 0.000 2.129 1181 L HA -0.272 4.074 4.340 0.011 0.000 0.212 1181 L C 1.643 178.515 176.870 0.003 0.000 1.087 1181 L CA 1.817 56.719 54.840 0.103 0.000 0.757 1181 L CB -1.538 40.620 42.059 0.164 0.000 0.896 1181 L HN 0.354 nan 8.230 nan 0.000 0.434 1182 N N -1.234 117.466 118.700 0.001 0.000 2.461 1182 N HA 0.044 4.790 4.740 0.011 0.000 0.188 1182 N C 0.234 175.726 175.510 -0.030 0.000 1.134 1182 N CA -0.282 52.761 53.050 -0.011 0.000 0.878 1182 N CB 0.134 38.620 38.487 -0.003 0.000 0.972 1182 N HN 0.228 nan 8.380 nan 0.000 0.456 1183 L N 1.089 122.271 121.223 -0.070 0.000 2.456 1183 L HA 0.000 4.347 4.340 0.011 0.000 0.272 1183 L C 1.321 178.167 176.870 -0.040 0.000 1.189 1183 L CA 0.062 54.865 54.840 -0.061 0.000 0.846 1183 L CB 0.679 42.665 42.059 -0.121 0.000 1.111 1183 L HN 0.182 nan 8.230 nan 0.000 0.475 1184 Q N 1.650 121.450 119.800 -0.000 0.000 2.402 1184 Q HA 0.174 4.520 4.340 0.011 0.000 0.231 1184 Q C 0.307 176.328 176.000 0.036 0.000 0.888 1184 Q CA 0.426 56.236 55.803 0.011 0.000 0.938 1184 Q CB 0.525 29.274 28.738 0.019 0.000 1.086 1184 Q HN 0.516 nan 8.270 nan 0.000 0.543 1185 R N 1.816 122.357 120.500 0.068 0.000 2.298 1185 R HA 0.103 4.449 4.340 0.011 0.000 0.310 1185 R C -1.687 174.707 176.300 0.157 0.000 1.068 1185 R CA -1.477 54.697 56.100 0.124 0.000 0.957 1185 R CB 0.689 31.093 30.300 0.173 0.000 1.003 1185 R HN -0.075 nan 8.270 nan 0.000 0.454 1186 P HA -0.186 nan 4.420 nan 0.000 0.218 1186 P C 0.720 178.225 177.300 0.341 0.000 1.149 1186 P CA 1.025 64.271 63.100 0.243 0.000 0.817 1186 P CB 0.004 31.811 31.700 0.178 0.000 0.785 1187 Y N 0.262 120.688 120.300 0.210 0.000 2.145 1187 Y HA -0.188 4.368 4.550 0.010 0.000 0.286 1187 Y C 2.172 178.171 175.900 0.164 0.000 1.145 1187 Y CA 2.024 60.246 58.100 0.202 0.000 1.148 1187 Y CB -1.076 37.477 38.460 0.156 0.000 0.981 1187 Y HN -0.143 nan 8.280 nan 0.000 0.507 1188 T N -0.320 114.357 114.554 0.206 0.000 2.821 1188 T HA -0.136 4.220 4.350 0.011 0.000 0.267 1188 T C 1.989 176.730 174.700 0.069 0.000 1.046 1188 T CA 1.459 63.621 62.100 0.103 0.000 1.139 1188 T CB -0.530 68.447 68.868 0.182 0.000 0.871 1188 T HN 0.214 nan 8.240 nan 0.000 0.454 1189 V N 1.422 121.403 119.914 0.113 0.000 2.515 1189 V HA -0.120 4.007 4.120 0.011 0.000 0.250 1189 V C 2.713 179.001 176.094 0.323 0.000 1.058 1189 V CA 1.583 63.981 62.300 0.162 0.000 1.064 1189 V CB -0.980 30.938 31.823 0.158 0.000 0.675 1189 V HN 0.502 nan 8.190 nan 0.000 0.461 1190 A N -0.171 122.727 122.820 0.130 0.000 1.854 1190 A HA -0.135 4.192 4.320 0.011 0.000 0.214 1190 A C 2.227 179.778 177.584 -0.055 0.000 1.192 1190 A CA 1.803 53.811 52.037 -0.048 0.000 0.611 1190 A CB -0.505 18.377 19.000 -0.196 0.000 0.832 1190 A HN 0.448 nan 8.150 nan 0.000 0.442 1191 I N -0.492 119.914 120.570 -0.273 0.000 2.226 1191 I HA -0.216 3.960 4.170 0.011 0.000 0.245 1191 I C 2.579 178.556 176.117 -0.234 0.000 1.100 1191 I CA 1.359 62.363 61.300 -0.493 0.000 1.374 1191 I CB -0.095 37.454 38.000 -0.751 0.000 1.057 1191 I HN 0.320 nan 8.210 nan 0.000 0.413 1192 A N 0.317 123.102 122.820 -0.058 0.000 2.014 1192 A HA -0.030 4.296 4.320 0.011 0.000 0.218 1192 A C 2.287 179.823 177.584 -0.079 0.000 1.163 1192 A CA 1.319 53.360 52.037 0.008 0.000 0.652 1192 A CB -1.300 17.826 19.000 0.210 0.000 0.808 1192 A HN 0.525 nan 8.150 nan 0.000 0.449 1193 G N -1.251 107.576 108.800 0.046 0.000 2.421 1193 G HA2 -0.279 3.687 3.960 0.011 0.000 0.216 1193 G HA3 -0.279 3.687 3.960 0.011 0.000 0.216 1193 G C 1.544 176.237 174.900 -0.345 0.000 1.171 1193 G CA 1.267 46.235 45.100 -0.220 0.000 0.775 1193 G HN 0.521 nan 8.290 nan 0.000 0.543 1194 Y N 2.237 122.350 120.300 -0.310 0.000 2.181 1194 Y HA -0.011 4.546 4.550 0.011 0.000 0.288 1194 Y C 2.887 178.657 175.900 -0.216 0.000 1.146 1194 Y CA 1.027 58.986 58.100 -0.236 0.000 1.164 1194 Y CB -0.701 37.716 38.460 -0.072 0.000 0.982 1194 Y HN 0.251 nan 8.280 nan 0.000 0.515 1195 A N -0.245 122.361 122.820 -0.356 0.000 1.933 1195 A HA -0.163 4.163 4.320 0.011 0.000 0.218 1195 A C 2.138 179.505 177.584 -0.361 0.000 1.175 1195 A CA 1.782 53.582 52.037 -0.396 0.000 0.628 1195 A CB -1.054 17.795 19.000 -0.251 0.000 0.814 1195 A HN 0.437 nan 8.150 nan 0.000 0.444 1196 L N -0.612 120.392 121.223 -0.365 0.000 2.093 1196 L HA -0.035 4.312 4.340 0.011 0.000 0.208 1196 L C 2.897 179.575 176.870 -0.320 0.000 1.085 1196 L CA 1.707 56.322 54.840 -0.376 0.000 0.755 1196 L CB -1.116 40.617 42.059 -0.542 0.000 0.904 1196 L HN 0.403 nan 8.230 nan 0.000 0.435 1197 A N -1.034 121.584 122.820 -0.337 0.000 1.930 1197 A HA -0.139 4.188 4.320 0.011 0.000 0.217 1197 A C 2.279 179.716 177.584 -0.244 0.000 1.175 1197 A CA 1.287 53.166 52.037 -0.262 0.000 0.627 1197 A CB -0.643 18.221 19.000 -0.226 0.000 0.815 1197 A HN 0.386 nan 8.150 nan 0.000 0.443 1198 L N -1.855 119.156 121.223 -0.354 0.000 2.201 1198 L HA -0.105 4.241 4.340 0.011 0.000 0.212 1198 L C 2.426 179.169 176.870 -0.212 0.000 1.105 1198 L CA 0.992 55.642 54.840 -0.317 0.000 0.775 1198 L CB -0.257 41.530 42.059 -0.454 0.000 0.913 1198 L HN 0.341 nan 8.230 nan 0.000 0.440 1199 M N -0.651 118.821 119.600 -0.213 0.000 2.556 1199 M HA 0.022 4.508 4.480 0.011 0.000 0.245 1199 M C 0.835 177.060 176.300 -0.125 0.000 1.128 1199 M CA 0.393 55.598 55.300 -0.158 0.000 1.069 1199 M CB -0.382 32.115 32.600 -0.172 0.000 1.469 1199 M HN 0.132 nan 8.290 nan 0.000 0.494 1200 N N 0.102 118.724 118.700 -0.130 0.000 2.741 1200 N HA -0.219 4.527 4.740 0.011 0.000 0.251 1200 N C 0.051 175.513 175.510 -0.080 0.000 1.112 1200 N CA 0.911 53.905 53.050 -0.092 0.000 0.750 1200 N CB -0.764 37.684 38.487 -0.064 0.000 1.119 1200 N HN 0.474 nan 8.380 nan 0.000 0.561 1201 K N -0.333 119.999 120.400 -0.113 0.000 2.358 1201 K HA 0.147 4.473 4.320 0.011 0.000 0.200 1201 K C 0.558 177.122 176.600 -0.060 0.000 1.030 1201 K CA -0.352 55.885 56.287 -0.084 0.000 1.097 1201 K CB 0.492 32.905 32.500 -0.145 0.000 0.862 1201 K HN 0.004 nan 8.250 nan 0.000 0.534 1202 L N 3.403 124.549 121.223 -0.127 0.000 2.376 1202 L HA 0.041 4.388 4.340 0.011 0.000 0.250 1202 L C -0.198 176.667 176.870 -0.008 0.000 1.335 1202 L CA 0.546 55.310 54.840 -0.127 0.000 1.214 1202 L CB -0.941 40.955 42.059 -0.272 0.000 1.395 1202 L HN 0.088 nan 8.230 nan 0.000 0.424 1203 E N -0.182 120.073 120.200 0.093 0.000 2.450 1203 E HA 0.283 4.639 4.350 0.011 0.000 0.248 1203 E C 0.265 176.876 176.600 0.018 0.000 0.930 1203 E CA -0.942 55.488 56.400 0.050 0.000 0.854 1203 E CB 0.399 30.115 29.700 0.027 0.000 1.355 1203 E HN -0.056 nan 8.360 nan 0.000 0.402 1204 E N 0.386 120.574 120.200 -0.020 0.000 2.786 1204 E HA -0.261 4.095 4.350 0.011 0.000 0.237 1204 E C -0.841 175.701 176.600 -0.097 0.000 0.950 1204 E CA 2.849 59.218 56.400 -0.052 0.000 1.380 1204 E CB -2.039 27.620 29.700 -0.069 0.000 1.351 1204 E HN 0.418 nan 8.360 nan 0.000 0.484 1205 P HA -0.110 nan 4.420 nan 0.000 0.214 1205 P C 1.506 178.745 177.300 -0.102 0.000 1.162 1205 P CA 1.768 64.700 63.100 -0.279 0.000 0.874 1205 P CB -0.384 30.995 31.700 -0.536 0.000 0.784 1206 Y N -0.882 119.511 120.300 0.155 0.000 2.256 1206 Y HA -0.147 4.409 4.550 0.010 0.000 0.288 1206 Y C 2.403 178.491 175.900 0.314 0.000 1.155 1206 Y CA -0.133 58.133 58.100 0.277 0.000 1.203 1206 Y CB -1.199 37.247 38.460 -0.024 0.000 0.980 1206 Y HN -0.109 nan 8.280 nan 0.000 0.530 1207 L N 0.601 121.993 121.223 0.281 0.000 1.994 1207 L HA -0.201 4.146 4.340 0.011 0.000 0.208 1207 L C 2.669 179.742 176.870 0.337 0.000 1.071 1207 L CA 2.630 57.640 54.840 0.284 0.000 0.745 1207 L CB -1.275 40.879 42.059 0.158 0.000 0.892 1207 L HN 0.405 nan 8.230 nan 0.000 0.431 1208 T N -2.723 111.960 114.554 0.216 0.000 2.904 1208 T HA -0.194 4.162 4.350 0.011 0.000 0.267 1208 T C 1.982 176.795 174.700 0.188 0.000 1.059 1208 T CA 1.344 63.544 62.100 0.167 0.000 1.137 1208 T CB -0.281 68.639 68.868 0.088 0.000 0.879 1208 T HN 0.270 nan 8.240 nan 0.000 0.467 1209 K N 0.627 121.176 120.400 0.249 0.000 2.026 1209 K HA -0.023 4.303 4.320 0.011 0.000 0.208 1209 K C 1.866 178.647 176.600 0.302 0.000 1.048 1209 K CA 1.511 57.932 56.287 0.223 0.000 0.929 1209 K CB -1.085 31.567 32.500 0.255 0.000 0.713 1209 K HN 0.440 nan 8.250 nan 0.000 0.439 1210 F N 0.957 121.127 119.950 0.367 0.000 2.075 1210 F HA -0.084 4.450 4.527 0.011 0.000 0.297 1210 F C 1.612 177.717 175.800 0.507 0.000 1.113 1210 F CA 1.668 59.950 58.000 0.471 0.000 1.218 1210 F CB -0.409 38.866 39.000 0.458 0.000 0.984 1210 F HN 0.018 nan 8.300 nan 0.000 0.472 1211 L N 0.359 121.707 121.223 0.207 0.000 2.046 1211 L HA -0.225 4.121 4.340 0.011 0.000 0.208 1211 L C 1.853 178.634 176.870 -0.149 0.000 1.077 1211 L CA 1.868 56.713 54.840 0.009 0.000 0.747 1211 L CB -0.906 41.236 42.059 0.139 0.000 0.896 1211 L HN 0.211 nan 8.230 nan 0.000 0.432 1212 N N -1.354 117.311 118.700 -0.057 0.000 2.571 1212 N HA -0.096 4.650 4.740 0.011 0.000 0.189 1212 N C 1.139 176.532 175.510 -0.194 0.000 1.154 1212 N CA 0.617 53.598 53.050 -0.115 0.000 0.907 1212 N CB 0.173 38.636 38.487 -0.040 0.000 0.977 1212 N HN 0.215 nan 8.380 nan 0.000 0.449 1213 T N -0.269 114.137 114.554 -0.245 0.000 3.065 1213 T HA 0.204 4.560 4.350 0.011 0.000 0.252 1213 T C 0.683 174.965 174.700 -0.697 0.000 1.099 1213 T CA -0.133 61.787 62.100 -0.300 0.000 1.063 1213 T CB 0.183 69.013 68.868 -0.063 0.000 0.948 1213 T HN 0.202 nan 8.240 nan 0.000 0.506 1214 A N 1.595 123.755 122.820 -1.101 0.000 2.322 1214 A HA 0.494 4.821 4.320 0.011 0.000 0.269 1214 A C 0.173 177.309 177.584 -0.748 0.000 1.094 1214 A CA -0.367 50.801 52.037 -1.448 0.000 0.807 1214 A CB 0.460 18.245 19.000 -2.025 0.000 1.047 1214 A HN 0.206 nan 8.150 nan 0.000 0.487 1215 K N 1.135 121.155 120.400 -0.634 0.000 2.211 1215 K HA 0.265 4.591 4.320 0.011 0.000 0.275 1215 K C -0.841 175.536 176.600 -0.371 0.000 1.024 1215 K CA -0.370 55.675 56.287 -0.404 0.000 0.887 1215 K CB 0.705 33.009 32.500 -0.327 0.000 1.084 1215 K HN 0.728 nan 8.250 nan 0.000 0.463 1216 D N 2.621 122.864 120.400 -0.262 0.000 2.983 1216 D HA -0.220 4.426 4.640 0.011 0.000 0.225 1216 D C -0.205 175.970 176.300 -0.208 0.000 1.174 1216 D CA 1.242 55.126 54.000 -0.193 0.000 0.831 1216 D CB -0.945 39.762 40.800 -0.154 0.000 1.104 1216 D HN 0.868 nan 8.370 nan 0.000 0.421 1217 R N -1.466 118.860 120.500 -0.291 0.000 3.741 1217 R HA -0.313 4.033 4.340 0.011 0.000 0.292 1217 R C 0.522 176.697 176.300 -0.209 0.000 1.176 1217 R CA 1.930 57.864 56.100 -0.275 0.000 0.794 1217 R CB -3.155 27.062 30.300 -0.139 0.000 1.213 1217 R HN 0.732 nan 8.270 nan 0.000 0.494 1218 N N -0.111 118.418 118.700 -0.284 0.000 2.118 1218 N HA 0.038 4.784 4.740 0.011 0.000 0.226 1218 N C -0.163 175.151 175.510 -0.327 0.000 1.305 1218 N CA -0.519 52.428 53.050 -0.171 0.000 0.890 1218 N CB 0.750 39.182 38.487 -0.093 0.000 1.118 1218 N HN 0.448 nan 8.380 nan 0.000 0.511 1219 R N -0.544 119.622 120.500 -0.556 0.000 2.634 1219 R HA 0.171 4.518 4.340 0.011 0.000 0.263 1219 R C -2.014 173.993 176.300 -0.488 0.000 1.060 1219 R CA -0.794 54.934 56.100 -0.619 0.000 0.898 1219 R CB 0.553 29.901 30.300 -1.587 0.000 1.253 1219 R HN 0.037 nan 8.270 nan 0.000 0.461 1220 W N 3.045 124.163 121.300 -0.303 0.000 2.253 1220 W HA 0.256 4.922 4.660 0.009 0.000 0.348 1220 W C -0.205 176.269 176.519 -0.075 0.000 0.920 1220 W CA -0.247 57.008 57.345 -0.150 0.000 1.518 1220 W CB 1.292 30.716 29.460 -0.059 0.000 1.446 1220 W HN 0.650 nan 8.180 nan 0.000 0.361 1221 E N 2.313 122.492 120.200 -0.034 0.000 2.191 1221 E HA 0.286 4.642 4.350 0.011 0.000 0.274 1221 E C -0.746 175.901 176.600 0.078 0.000 0.948 1221 E CA -0.285 56.134 56.400 0.032 0.000 0.802 1221 E CB 1.649 31.307 29.700 -0.070 0.000 1.137 1221 E HN 0.312 nan 8.360 nan 0.000 0.397 1222 E N 4.123 124.407 120.200 0.140 0.000 2.210 1222 E HA 0.302 4.658 4.350 0.011 0.000 0.266 1222 E C -2.377 174.278 176.600 0.091 0.000 0.883 1222 E CA -2.414 54.064 56.400 0.129 0.000 0.761 1222 E CB 1.982 31.806 29.700 0.205 0.000 1.156 1222 E HN 0.453 nan 8.360 nan 0.000 0.412 1223 P HA -0.061 nan 4.420 nan 0.000 0.264 1223 P C 0.605 177.915 177.300 0.018 0.000 1.193 1223 P CA 0.621 63.742 63.100 0.034 0.000 0.763 1223 P CB 0.430 32.142 31.700 0.019 0.000 0.810 1224 G N 2.651 111.461 108.800 0.016 0.000 2.225 1224 G HA2 -0.225 3.741 3.960 0.011 0.000 0.267 1224 G HA3 -0.225 3.741 3.960 0.011 0.000 0.267 1224 G C 0.158 175.019 174.900 -0.066 0.000 1.024 1224 G CA -0.104 44.987 45.100 -0.015 0.000 0.784 1224 G HN 0.603 nan 8.290 nan 0.000 0.507 1225 Q N -0.636 119.137 119.800 -0.044 0.000 2.928 1225 Q HA 0.279 4.626 4.340 0.011 0.000 0.353 1225 Q C 1.292 177.300 176.000 0.013 0.000 0.870 1225 Q CA -0.003 55.704 55.803 -0.159 0.000 0.963 1225 Q CB 0.712 29.334 28.738 -0.193 0.000 1.419 1225 Q HN 0.742 nan 8.270 nan 0.000 0.396 1226 Q N 1.096 120.925 119.800 0.049 0.000 2.047 1226 Q HA -0.195 4.151 4.340 0.011 0.000 0.211 1226 Q C 1.365 177.491 176.000 0.210 0.000 1.005 1226 Q CA 1.869 57.762 55.803 0.151 0.000 0.866 1226 Q CB 0.116 28.932 28.738 0.129 0.000 0.938 1226 Q HN 0.551 nan 8.270 nan 0.000 0.414 1227 L N -0.659 120.671 121.223 0.177 0.000 2.141 1227 L HA -0.172 4.174 4.340 0.011 0.000 0.209 1227 L C 2.363 179.474 176.870 0.402 0.000 1.094 1227 L CA 0.748 55.749 54.840 0.268 0.000 0.763 1227 L CB -0.592 41.612 42.059 0.243 0.000 0.908 1227 L HN 0.370 nan 8.230 nan 0.000 0.437 1228 Y N 0.757 121.168 120.300 0.185 0.000 2.224 1228 Y HA -0.171 4.385 4.550 0.010 0.000 0.289 1228 Y C 2.561 178.677 175.900 0.360 0.000 1.146 1228 Y CA 0.621 58.850 58.100 0.216 0.000 1.182 1228 Y CB -0.840 37.677 38.460 0.095 0.000 0.983 1228 Y HN 0.307 nan 8.280 nan 0.000 0.524 1229 N N -0.367 118.635 118.700 0.503 0.000 2.188 1229 N HA -0.113 4.633 4.740 0.011 0.000 0.184 1229 N C 2.082 177.934 175.510 0.570 0.000 1.018 1229 N CA 1.082 54.436 53.050 0.506 0.000 0.858 1229 N CB -0.659 38.125 38.487 0.495 0.000 0.989 1229 N HN 0.158 nan 8.380 nan 0.000 0.426 1230 V N 1.651 121.845 119.914 0.467 0.000 2.307 1230 V HA -0.174 3.952 4.120 0.011 0.000 0.245 1230 V C 2.437 178.691 176.094 0.267 0.000 1.045 1230 V CA 1.567 64.065 62.300 0.330 0.000 1.024 1230 V CB -0.471 31.441 31.823 0.147 0.000 0.651 1230 V HN 0.376 nan 8.190 nan 0.000 0.449 1231 E N 0.529 120.904 120.200 0.292 0.000 2.031 1231 E HA -0.253 4.104 4.350 0.011 0.000 0.193 1231 E C 2.250 179.012 176.600 0.270 0.000 0.994 1231 E CA 1.621 58.169 56.400 0.247 0.000 0.800 1231 E CB -0.229 29.706 29.700 0.392 0.000 0.752 1231 E HN 0.514 nan 8.360 nan 0.000 0.447 1232 A N 0.452 123.522 122.820 0.418 0.000 1.883 1232 A HA -0.180 4.147 4.320 0.011 0.000 0.217 1232 A C 2.408 180.108 177.584 0.192 0.000 1.186 1232 A CA 2.261 54.494 52.037 0.325 0.000 0.624 1232 A CB -1.085 18.152 19.000 0.394 0.000 0.822 1232 A HN 0.397 nan 8.150 nan 0.000 0.444 1233 T N -0.066 114.647 114.554 0.265 0.000 2.881 1233 T HA -0.067 4.289 4.350 0.011 0.000 0.270 1233 T C 2.138 176.887 174.700 0.081 0.000 1.068 1233 T CA 1.453 63.689 62.100 0.227 0.000 1.131 1233 T CB -0.211 68.926 68.868 0.449 0.000 0.871 1233 T HN 0.467 nan 8.240 nan 0.000 0.479 1234 S N 0.278 115.998 115.700 0.033 0.000 2.357 1234 S HA 0.004 4.481 4.470 0.011 0.000 0.221 1234 S C 1.691 176.157 174.600 -0.223 0.000 1.031 1234 S CA 0.706 58.838 58.200 -0.113 0.000 0.982 1234 S CB -0.436 62.650 63.200 -0.190 0.000 0.853 1234 S HN 0.572 nan 8.310 nan 0.000 0.458 1235 Y N 1.800 121.997 120.300 -0.171 0.000 2.165 1235 Y HA -0.226 4.330 4.550 0.011 0.000 0.286 1235 Y C 2.731 178.434 175.900 -0.327 0.000 1.155 1235 Y CA 0.912 58.823 58.100 -0.315 0.000 1.164 1235 Y CB -0.428 37.943 38.460 -0.150 0.000 0.978 1235 Y HN 0.293 nan 8.280 nan 0.000 0.513 1236 A N -0.217 122.516 122.820 -0.144 0.000 1.902 1236 A HA -0.213 4.114 4.320 0.011 0.000 0.217 1236 A C 2.101 179.611 177.584 -0.123 0.000 1.181 1236 A CA 1.682 53.547 52.037 -0.287 0.000 0.623 1236 A CB -1.022 17.206 19.000 -1.286 0.000 0.818 1236 A HN 0.441 nan 8.150 nan 0.000 0.443 1237 L N -0.212 120.939 121.223 -0.119 0.000 2.083 1237 L HA -0.097 4.249 4.340 0.011 0.000 0.209 1237 L C 2.205 179.040 176.870 -0.059 0.000 1.083 1237 L CA 1.629 56.447 54.840 -0.037 0.000 0.752 1237 L CB -0.653 41.394 42.059 -0.021 0.000 0.899 1237 L HN 0.404 nan 8.230 nan 0.000 0.433 1238 L N -0.821 120.288 121.223 -0.190 0.000 2.093 1238 L HA -0.148 4.198 4.340 0.011 0.000 0.208 1238 L C 2.646 179.485 176.870 -0.052 0.000 1.085 1238 L CA 1.067 55.756 54.840 -0.252 0.000 0.755 1238 L CB -0.851 40.731 42.059 -0.796 0.000 0.904 1238 L HN 0.371 nan 8.230 nan 0.000 0.435 1239 A N 0.247 123.064 122.820 -0.005 0.000 1.877 1239 A HA -0.179 4.147 4.320 0.011 0.000 0.216 1239 A C 2.235 179.805 177.584 -0.022 0.000 1.186 1239 A CA 1.443 53.519 52.037 0.065 0.000 0.620 1239 A CB -0.763 18.118 19.000 -0.198 0.000 0.822 1239 A HN 0.340 nan 8.150 nan 0.000 0.443 1240 L N -0.659 120.580 121.223 0.026 0.000 2.079 1240 L HA -0.201 4.145 4.340 0.011 0.000 0.210 1240 L C 2.574 179.385 176.870 -0.098 0.000 1.081 1240 L CA 1.064 55.923 54.840 0.031 0.000 0.752 1240 L CB -0.529 41.595 42.059 0.108 0.000 0.896 1240 L HN 0.384 nan 8.230 nan 0.000 0.433 1241 L N -1.129 120.047 121.223 -0.078 0.000 2.046 1241 L HA -0.237 4.109 4.340 0.011 0.000 0.208 1241 L C 2.479 179.281 176.870 -0.115 0.000 1.077 1241 L CA 0.668 55.428 54.840 -0.132 0.000 0.747 1241 L CB -0.374 41.690 42.059 0.009 0.000 0.896 1241 L HN 0.231 nan 8.230 nan 0.000 0.432 1242 L N -0.380 120.827 121.223 -0.028 0.000 2.131 1242 L HA -0.170 4.176 4.340 0.011 0.000 0.210 1242 L C 2.160 178.997 176.870 -0.054 0.000 1.092 1242 L CA 1.722 56.556 54.840 -0.010 0.000 0.759 1242 L CB -0.513 41.563 42.059 0.029 0.000 0.903 1242 L HN 0.193 nan 8.230 nan 0.000 0.435 1243 L N -0.929 120.244 121.223 -0.083 0.000 2.492 1243 L HA -0.007 4.339 4.340 0.011 0.000 0.223 1243 L C 0.786 177.589 176.870 -0.111 0.000 1.132 1243 L CA 0.029 54.824 54.840 -0.075 0.000 0.850 1243 L CB -0.262 41.765 42.059 -0.053 0.000 0.966 1243 L HN 0.199 nan 8.230 nan 0.000 0.454 1244 K N -0.209 120.042 120.400 -0.249 0.000 3.160 1244 K HA -0.224 4.102 4.320 0.011 0.000 0.280 1244 K C 0.022 176.367 176.600 -0.426 0.000 1.154 1244 K CA 0.822 56.827 56.287 -0.471 0.000 0.822 1244 K CB -1.958 30.510 32.500 -0.052 0.000 1.239 1244 K HN 0.298 nan 8.250 nan 0.000 0.489 1245 D N 0.565 120.782 120.400 -0.305 0.000 2.688 1245 D HA 0.129 4.776 4.640 0.011 0.000 0.228 1245 D C 0.628 176.874 176.300 -0.089 0.000 1.116 1245 D CA -0.466 53.478 54.000 -0.093 0.000 1.023 1245 D CB -0.806 40.000 40.800 0.009 0.000 1.100 1245 D HN 0.171 nan 8.370 nan 0.000 0.487 1246 F N 0.142 120.152 119.950 0.101 0.000 2.664 1246 F HA -0.049 4.484 4.527 0.009 0.000 0.297 1246 F C 1.832 177.694 175.800 0.104 0.000 1.164 1246 F CA 0.176 58.242 58.000 0.111 0.000 1.472 1246 F CB 0.096 39.152 39.000 0.093 0.000 1.108 1246 F HN 0.168 nan 8.300 nan 0.000 0.596 1247 D N -0.407 120.116 120.400 0.205 0.000 2.120 1247 D HA -0.090 4.556 4.640 0.011 0.000 0.202 1247 D C 2.066 178.445 176.300 0.132 0.000 0.972 1247 D CA 1.424 55.517 54.000 0.154 0.000 0.837 1247 D CB -0.018 40.853 40.800 0.117 0.000 0.989 1247 D HN 0.064 nan 8.370 nan 0.000 0.469 1248 S N -0.709 115.066 115.700 0.125 0.000 2.575 1248 S HA 0.081 4.557 4.470 0.011 0.000 0.215 1248 S C 1.925 176.606 174.600 0.136 0.000 0.966 1248 S CA -0.202 58.071 58.200 0.121 0.000 0.911 1248 S CB 0.516 63.797 63.200 0.134 0.000 0.780 1248 S HN 0.009 nan 8.310 nan 0.000 0.514 1249 V N 3.015 123.018 119.914 0.148 0.000 2.270 1249 V HA -0.054 4.072 4.120 0.011 0.000 0.245 1249 V C -0.537 175.627 176.094 0.117 0.000 1.043 1249 V CA 1.527 63.919 62.300 0.153 0.000 1.014 1249 V CB -1.570 30.393 31.823 0.233 0.000 0.645 1249 V HN 0.296 nan 8.190 nan 0.000 0.447 1250 P HA -0.152 nan 4.420 nan 0.000 0.214 1250 P C -1.349 175.981 177.300 0.051 0.000 1.169 1250 P CA 2.238 65.391 63.100 0.088 0.000 0.908 1250 P CB -1.434 30.337 31.700 0.119 0.000 0.791 1251 P HA -0.136 nan 4.420 nan 0.000 0.216 1251 P C 1.631 178.993 177.300 0.102 0.000 1.153 1251 P CA 1.238 64.381 63.100 0.071 0.000 0.858 1251 P CB -0.583 31.148 31.700 0.051 0.000 0.789 1252 V N -0.465 119.515 119.914 0.111 0.000 2.295 1252 V HA -0.206 3.920 4.120 0.011 0.000 0.246 1252 V C 2.508 178.681 176.094 0.132 0.000 1.049 1252 V CA 1.811 64.211 62.300 0.167 0.000 1.024 1252 V CB -1.381 30.555 31.823 0.189 0.000 0.648 1252 V HN -0.042 nan 8.190 nan 0.000 0.447 1253 V N -0.249 119.652 119.914 -0.021 0.000 2.332 1253 V HA -0.301 3.826 4.120 0.011 0.000 0.248 1253 V C 2.610 178.651 176.094 -0.089 0.000 1.055 1253 V CA 2.217 64.409 62.300 -0.180 0.000 1.038 1253 V CB -0.815 30.669 31.823 -0.564 0.000 0.651 1253 V HN 0.448 nan 8.190 nan 0.000 0.450 1254 R N -1.591 118.899 120.500 -0.016 0.000 2.080 1254 R HA -0.238 4.109 4.340 0.011 0.000 0.236 1254 R C 2.129 178.466 176.300 0.062 0.000 1.137 1254 R CA 2.378 58.489 56.100 0.019 0.000 0.943 1254 R CB -0.437 29.895 30.300 0.052 0.000 0.846 1254 R HN 0.673 nan 8.270 nan 0.000 0.431 1255 W N 1.251 122.530 121.300 -0.035 0.000 2.353 1255 W HA -0.186 4.478 4.660 0.007 0.000 0.319 1255 W C 1.769 178.270 176.519 -0.031 0.000 1.207 1255 W CA 1.323 58.657 57.345 -0.019 0.000 1.291 1255 W CB -0.562 28.901 29.460 0.006 0.000 1.159 1255 W HN 0.005 nan 8.180 nan 0.000 0.478 1256 L N 0.953 122.264 121.223 0.146 0.000 2.051 1256 L HA -0.349 3.997 4.340 0.011 0.000 0.214 1256 L C 2.212 178.915 176.870 -0.277 0.000 1.076 1256 L CA 2.069 56.851 54.840 -0.096 0.000 0.758 1256 L CB -0.944 41.130 42.059 0.026 0.000 0.890 1256 L HN 0.131 nan 8.230 nan 0.000 0.433 1257 N N -0.105 118.479 118.700 -0.194 0.000 2.289 1257 N HA -0.167 4.579 4.740 0.011 0.000 0.184 1257 N C 1.135 176.514 175.510 -0.218 0.000 1.016 1257 N CA 1.217 54.151 53.050 -0.193 0.000 0.872 1257 N CB -0.049 38.365 38.487 -0.121 0.000 0.973 1257 N HN 0.320 nan 8.380 nan 0.000 0.433 1258 D N -0.090 120.147 120.400 -0.272 0.000 2.350 1258 D HA 0.003 4.649 4.640 0.011 0.000 0.213 1258 D C -0.193 175.893 176.300 -0.357 0.000 1.031 1258 D CA 0.289 54.128 54.000 -0.268 0.000 0.861 1258 D CB -0.095 40.567 40.800 -0.229 0.000 0.926 1258 D HN 0.139 nan 8.370 nan 0.000 0.520 1259 E N 1.165 121.064 120.200 -0.502 0.000 2.351 1259 E HA 0.045 4.401 4.350 0.011 0.000 0.266 1259 E C 0.826 177.253 176.600 -0.289 0.000 1.031 1259 E CA 0.000 56.113 56.400 -0.479 0.000 0.911 1259 E CB 0.495 29.823 29.700 -0.620 0.000 0.986 1259 E HN -0.027 nan 8.360 nan 0.000 0.446 1260 R N 3.410 123.755 120.500 -0.258 0.000 4.160 1260 R HA -0.046 4.300 4.340 0.011 0.000 0.216 1260 R C 0.086 176.006 176.300 -0.633 0.000 2.009 1260 R CA -0.198 55.693 56.100 -0.349 0.000 1.664 1260 R CB -1.212 28.942 30.300 -0.243 0.000 1.216 1260 R HN 0.466 nan 8.270 nan 0.000 0.648 1261 Y N -0.039 119.979 120.300 -0.469 0.000 2.861 1261 Y HA -0.230 4.326 4.550 0.010 0.000 0.344 1261 Y C -0.653 174.890 175.900 -0.596 0.000 1.272 1261 Y CA 0.402 58.278 58.100 -0.374 0.000 1.502 1261 Y CB 0.280 38.601 38.460 -0.231 0.000 1.333 1261 Y HN 0.117 nan 8.280 nan 0.000 0.634 1262 Y N 5.818 125.500 120.300 -1.029 0.000 2.836 1262 Y HA 0.330 4.887 4.550 0.011 0.000 0.359 1262 Y C 1.343 176.723 175.900 -0.867 0.000 1.060 1262 Y CA -0.381 57.203 58.100 -0.860 0.000 1.161 1262 Y CB 0.694 38.973 38.460 -0.301 0.000 1.225 1262 Y HN 1.016 nan 8.280 nan 0.000 0.621 1263 G N 1.738 109.728 108.800 -1.349 0.000 3.889 1263 G HA2 -0.411 3.555 3.960 0.011 0.000 0.260 1263 G HA3 -0.411 3.555 3.960 0.011 0.000 0.260 1263 G C 1.629 176.661 174.900 0.220 0.000 0.899 1263 G CA 1.211 46.355 45.100 0.074 0.000 0.756 1263 G HN 0.776 nan 8.290 nan 0.000 1.407 1264 G N 0.839 109.719 108.800 0.133 0.000 3.448 1264 G HA2 0.524 4.490 3.960 0.011 0.000 0.261 1264 G HA3 0.524 4.490 3.960 0.011 0.000 0.261 1264 G C 0.551 175.518 174.900 0.112 0.000 1.173 1264 G CA 0.706 45.886 45.100 0.133 0.000 0.835 1264 G HN 0.787 nan 8.290 nan 0.000 0.534 1265 G N -0.706 108.158 108.800 0.107 0.000 2.476 1265 G HA2 0.384 4.351 3.960 0.011 0.000 0.286 1265 G HA3 0.384 4.351 3.960 0.011 0.000 0.286 1265 G C -0.596 174.382 174.900 0.131 0.000 1.177 1265 G CA -0.903 44.263 45.100 0.111 0.000 0.870 1265 G HN 0.179 nan 8.290 nan 0.000 0.528 1266 Y N 0.669 120.983 120.300 0.024 0.000 2.881 1266 Y HA 0.235 4.792 4.550 0.010 0.000 0.335 1266 Y C 1.480 177.402 175.900 0.037 0.000 1.263 1266 Y CA 1.663 59.780 58.100 0.028 0.000 1.572 1266 Y CB 0.412 38.874 38.460 0.004 0.000 1.237 1266 Y HN 1.220 nan 8.280 nan 0.000 0.568 1267 G N 3.026 111.550 108.800 -0.460 0.000 2.159 1267 G HA2 -0.319 3.648 3.960 0.011 0.000 0.256 1267 G HA3 -0.319 3.648 3.960 0.011 0.000 0.256 1267 G C 0.654 175.543 174.900 -0.019 0.000 0.977 1267 G CA 0.645 45.572 45.100 -0.289 0.000 0.652 1267 G HN 1.367 nan 8.290 nan 0.000 0.531 1268 S N -0.952 114.784 115.700 0.060 0.000 2.575 1268 S HA 0.347 4.823 4.470 0.011 0.000 0.237 1268 S C 1.668 176.412 174.600 0.241 0.000 0.975 1268 S CA 1.113 59.437 58.200 0.206 0.000 0.960 1268 S CB 0.351 63.716 63.200 0.275 0.000 0.822 1268 S HN 0.297 nan 8.310 nan 0.000 0.472 1269 T N 2.668 117.311 114.554 0.149 0.000 2.674 1269 T HA -0.092 4.264 4.350 0.011 0.000 0.265 1269 T C 1.913 176.787 174.700 0.290 0.000 1.039 1269 T CA 1.494 63.710 62.100 0.195 0.000 1.150 1269 T CB -0.265 68.645 68.868 0.071 0.000 0.864 1269 T HN 0.319 nan 8.240 nan 0.000 0.427 1270 Q N 0.809 120.762 119.800 0.255 0.000 2.124 1270 Q HA 0.092 4.439 4.340 0.011 0.000 0.202 1270 Q C 2.575 178.761 176.000 0.309 0.000 0.977 1270 Q CA 1.513 57.522 55.803 0.342 0.000 0.850 1270 Q CB -0.812 28.127 28.738 0.336 0.000 0.901 1270 Q HN 0.575 nan 8.270 nan 0.000 0.429 1271 A N -0.008 122.973 122.820 0.268 0.000 2.014 1271 A HA -0.090 4.236 4.320 0.011 0.000 0.218 1271 A C 2.250 179.866 177.584 0.054 0.000 1.163 1271 A CA 1.636 53.787 52.037 0.190 0.000 0.652 1271 A CB -0.482 18.669 19.000 0.251 0.000 0.808 1271 A HN 0.363 nan 8.150 nan 0.000 0.449 1272 T N -0.941 113.702 114.554 0.147 0.000 2.701 1272 T HA -0.082 4.274 4.350 0.011 0.000 0.263 1272 T C 1.642 176.441 174.700 0.165 0.000 1.040 1272 T CA 1.433 63.553 62.100 0.032 0.000 1.147 1272 T CB -0.420 68.624 68.868 0.293 0.000 0.865 1272 T HN 0.467 nan 8.240 nan 0.000 0.426 1273 F N 1.453 121.478 119.950 0.125 0.000 2.069 1273 F HA -0.166 4.368 4.527 0.011 0.000 0.298 1273 F C 2.240 178.043 175.800 0.005 0.000 1.113 1273 F CA 1.283 59.342 58.000 0.100 0.000 1.214 1273 F CB -0.172 38.921 39.000 0.156 0.000 0.978 1273 F HN -0.011 nan 8.300 nan 0.000 0.474 1274 M N -0.437 119.329 119.600 0.277 0.000 2.175 1274 M HA -0.134 4.352 4.480 0.011 0.000 0.264 1274 M C 2.398 178.613 176.300 -0.142 0.000 1.063 1274 M CA 1.072 56.371 55.300 -0.002 0.000 1.119 1274 M CB -1.557 30.926 32.600 -0.194 0.000 1.377 1274 M HN 0.226 nan 8.290 nan 0.000 0.415 1275 V N -0.195 119.598 119.914 -0.201 0.000 2.295 1275 V HA -0.261 3.866 4.120 0.011 0.000 0.246 1275 V C 2.131 177.974 176.094 -0.418 0.000 1.049 1275 V CA 1.801 63.881 62.300 -0.368 0.000 1.024 1275 V CB -0.418 31.049 31.823 -0.593 0.000 0.648 1275 V HN 0.293 nan 8.190 nan 0.000 0.447 1276 F N -0.094 119.685 119.950 -0.285 0.000 2.259 1276 F HA -0.112 4.422 4.527 0.011 0.000 0.298 1276 F C 2.551 178.309 175.800 -0.070 0.000 1.088 1276 F CA 1.796 59.635 58.000 -0.268 0.000 1.358 1276 F CB -0.250 38.556 39.000 -0.323 0.000 1.040 1276 F HN 0.207 nan 8.300 nan 0.000 0.505 1277 Q N 0.613 120.408 119.800 -0.009 0.000 2.079 1277 Q HA -0.177 4.169 4.340 0.011 0.000 0.200 1277 Q C 2.302 178.329 176.000 0.045 0.000 0.974 1277 Q CA 1.509 57.294 55.803 -0.030 0.000 0.840 1277 Q CB -0.183 28.447 28.738 -0.180 0.000 0.898 1277 Q HN 0.375 nan 8.270 nan 0.000 0.430 1278 A N 0.719 123.517 122.820 -0.036 0.000 1.897 1278 A HA -0.084 4.243 4.320 0.011 0.000 0.215 1278 A C 2.036 179.662 177.584 0.070 0.000 1.181 1278 A CA 0.906 52.923 52.037 -0.033 0.000 0.620 1278 A CB -0.563 18.367 19.000 -0.118 0.000 0.821 1278 A HN 0.439 nan 8.150 nan 0.000 0.443 1279 L N -0.848 120.415 121.223 0.066 0.000 2.141 1279 L HA -0.141 4.205 4.340 0.011 0.000 0.209 1279 L C 3.059 180.150 176.870 0.369 0.000 1.094 1279 L CA 0.883 55.833 54.840 0.183 0.000 0.763 1279 L CB -0.510 41.574 42.059 0.042 0.000 0.908 1279 L HN 0.452 nan 8.230 nan 0.000 0.437 1280 A N -0.354 122.698 122.820 0.387 0.000 1.898 1280 A HA -0.267 4.059 4.320 0.011 0.000 0.216 1280 A C 2.201 179.865 177.584 0.132 0.000 1.181 1280 A CA 1.683 53.868 52.037 0.248 0.000 0.620 1280 A CB -0.472 18.674 19.000 0.244 0.000 0.819 1280 A HN 0.352 nan 8.150 nan 0.000 0.442 1281 Q N -1.313 118.586 119.800 0.164 0.000 2.124 1281 Q HA -0.205 4.141 4.340 0.011 0.000 0.202 1281 Q C 1.800 177.887 176.000 0.146 0.000 0.977 1281 Q CA 2.207 58.087 55.803 0.128 0.000 0.850 1281 Q CB -0.682 28.125 28.738 0.114 0.000 0.901 1281 Q HN 0.748 nan 8.270 nan 0.000 0.429 1282 Y N 0.509 120.856 120.300 0.079 0.000 2.165 1282 Y HA -0.238 4.317 4.550 0.009 0.000 0.286 1282 Y C 1.634 177.591 175.900 0.095 0.000 1.155 1282 Y CA 1.883 60.044 58.100 0.103 0.000 1.164 1282 Y CB -0.030 38.487 38.460 0.096 0.000 0.978 1282 Y HN 0.059 nan 8.280 nan 0.000 0.513 1283 R N 0.663 121.105 120.500 -0.097 0.000 2.057 1283 R HA 0.020 4.366 4.340 0.011 0.000 0.229 1283 R C 2.514 178.710 176.300 -0.173 0.000 1.136 1283 R CA 1.275 57.245 56.100 -0.217 0.000 0.952 1283 R CB -1.776 28.468 30.300 -0.093 0.000 0.848 1283 R HN 0.433 nan 8.270 nan 0.000 0.430 1284 A N 1.457 124.222 122.820 -0.092 0.000 2.178 1284 A HA -0.081 4.245 4.320 0.011 0.000 0.218 1284 A C 0.210 177.770 177.584 -0.039 0.000 1.157 1284 A CA 0.803 52.800 52.037 -0.067 0.000 0.689 1284 A CB -0.253 18.721 19.000 -0.042 0.000 0.787 1284 A HN 0.162 nan 8.150 nan 0.000 0.465 1285 D N 0.000 120.380 120.400 -0.033 0.000 6.856 1285 D HA 0.000 4.646 4.640 0.011 0.000 0.175 1285 D CA 0.000 54.031 54.000 0.051 0.000 0.868 1285 D CB 0.000 40.904 40.800 0.174 0.000 0.688 1285 D HN 0.000 nan 8.370 nan 0.000 0.683