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 2i6c_1_A DATA FIRST_RESID 1002 DATA SEQUENCE QLSHRPAETG DLETVAGFPQ DRDELFYCYP KAIWPFSVAQ LAAAIAERRG DATA SEQUENCE STVAVHDGQV LGFANFYQWQ HGDFCALGNX XVAPAARGLG VARYLIGVXE DATA SEQUENCE NLAREQYKAR LXKISCFNAN AAGLLLYTQL GYQPRAIAER HDPDGRRVAL DATA SEQUENCE IQXDKPLEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1002 Q HA 0.000 nan 4.340 nan 0.000 0.214 1002 Q C 0.000 176.031 176.000 0.052 0.000 1.003 1002 Q CA 0.000 55.854 55.803 0.085 0.000 1.022 1002 Q CB 0.000 28.774 28.738 0.060 0.000 1.108 1003 L N 2.182 123.322 121.223 -0.138 0.000 2.350 1003 L HA 0.736 5.092 4.340 0.027 0.000 0.275 1003 L C 0.291 177.021 176.870 -0.233 0.000 1.099 1003 L CA -0.274 54.367 54.840 -0.331 0.000 0.808 1003 L CB 1.588 43.070 42.059 -0.962 0.000 1.149 1003 L HN 0.802 nan 8.230 nan 0.000 0.442 1004 S N 0.162 115.833 115.700 -0.048 0.000 2.671 1004 S HA 0.809 5.295 4.470 0.027 0.000 0.299 1004 S C -0.981 173.801 174.600 0.304 0.000 1.116 1004 S CA -0.868 57.412 58.200 0.134 0.000 0.912 1004 S CB 2.010 65.233 63.200 0.040 0.000 1.130 1004 S HN 0.765 nan 8.310 nan 0.000 0.501 1005 H N -1.485 117.724 119.070 0.232 0.000 2.980 1005 H HA 0.907 5.479 4.556 0.027 0.000 0.367 1005 H C -0.688 174.701 175.328 0.102 0.000 1.206 1005 H CA -1.113 55.050 56.048 0.192 0.000 1.126 1005 H CB 1.382 31.259 29.762 0.192 0.000 1.838 1005 H HN 1.046 nan 8.280 nan 0.000 0.552 1006 R N -0.395 120.197 120.500 0.154 0.000 2.712 1006 R HA 0.474 4.830 4.340 0.027 0.000 0.272 1006 R C -3.468 172.897 176.300 0.107 0.000 1.032 1006 R CA -2.274 53.872 56.100 0.077 0.000 0.874 1006 R CB 0.427 30.743 30.300 0.027 0.000 1.256 1006 R HN 0.404 nan 8.270 nan 0.000 0.468 1007 P HA 0.030 nan 4.420 nan 0.000 0.266 1007 P C -0.487 176.856 177.300 0.072 0.000 1.195 1007 P CA 0.154 63.285 63.100 0.051 0.000 0.768 1007 P CB 0.599 32.317 31.700 0.029 0.000 0.838 1008 A N 3.122 126.001 122.820 0.097 0.000 2.483 1008 A HA 0.135 4.471 4.320 0.027 0.000 0.238 1008 A C 0.270 177.910 177.584 0.093 0.000 1.070 1008 A CA 0.360 52.487 52.037 0.151 0.000 0.770 1008 A CB -0.233 18.951 19.000 0.307 0.000 1.008 1008 A HN 0.568 nan 8.150 nan 0.000 0.497 1009 E N -0.261 119.981 120.200 0.070 0.000 2.359 1009 E HA 0.358 4.724 4.350 0.027 0.000 0.266 1009 E C 1.008 177.615 176.600 0.013 0.000 0.920 1009 E CA -0.009 56.412 56.400 0.035 0.000 0.788 1009 E CB 1.482 31.198 29.700 0.026 0.000 1.279 1009 E HN 0.772 nan 8.360 nan 0.000 0.438 1010 T N -1.800 112.753 114.554 -0.002 0.000 2.803 1010 T HA -0.136 4.230 4.350 0.027 0.000 0.269 1010 T C 1.742 176.420 174.700 -0.037 0.000 1.052 1010 T CA 1.192 63.279 62.100 -0.023 0.000 1.136 1010 T CB -0.460 68.395 68.868 -0.022 0.000 0.864 1010 T HN 0.606 nan 8.240 nan 0.000 0.467 1011 G N 1.160 109.946 108.800 -0.024 0.000 2.509 1011 G HA2 -0.090 3.886 3.960 0.027 0.000 0.218 1011 G HA3 -0.090 3.886 3.960 0.027 0.000 0.218 1011 G C 1.201 176.080 174.900 -0.036 0.000 1.124 1011 G CA 0.693 45.776 45.100 -0.027 0.000 0.776 1011 G HN 0.514 nan 8.290 nan 0.000 0.547 1012 D N 0.258 120.638 120.400 -0.034 0.000 2.323 1012 D HA 0.043 4.699 4.640 0.027 0.000 0.209 1012 D C 2.537 178.756 176.300 -0.135 0.000 0.973 1012 D CA -0.034 53.936 54.000 -0.050 0.000 0.874 1012 D CB 0.162 40.963 40.800 0.001 0.000 0.930 1012 D HN 0.301 nan 8.370 nan 0.000 0.521 1013 L N 0.961 122.097 121.223 -0.145 0.000 2.012 1013 L HA -0.181 4.176 4.340 0.027 0.000 0.210 1013 L C 2.546 179.263 176.870 -0.254 0.000 1.073 1013 L CA 1.321 56.029 54.840 -0.221 0.000 0.748 1013 L CB -0.383 41.567 42.059 -0.183 0.000 0.891 1013 L HN 0.025 nan 8.230 nan 0.000 0.431 1014 E N -0.228 119.859 120.200 -0.188 0.000 2.077 1014 E HA -0.214 4.153 4.350 0.027 0.000 0.193 1014 E C 1.998 178.481 176.600 -0.195 0.000 0.989 1014 E CA 1.907 58.202 56.400 -0.175 0.000 0.800 1014 E CB 0.065 29.695 29.700 -0.116 0.000 0.746 1014 E HN 0.417 nan 8.360 nan 0.000 0.452 1015 T N 0.536 114.974 114.554 -0.192 0.000 2.708 1015 T HA -0.121 4.245 4.350 0.027 0.000 0.266 1015 T C 1.954 176.294 174.700 -0.600 0.000 1.037 1015 T CA 1.404 63.375 62.100 -0.215 0.000 1.146 1015 T CB -0.207 68.601 68.868 -0.100 0.000 0.865 1015 T HN 0.035 nan 8.240 nan 0.000 0.435 1016 V N 1.744 121.207 119.914 -0.752 0.000 2.343 1016 V HA -0.126 4.010 4.120 0.027 0.000 0.247 1016 V C 2.851 178.538 176.094 -0.678 0.000 1.051 1016 V CA 1.576 63.164 62.300 -1.188 0.000 1.036 1016 V CB -1.139 30.211 31.823 -0.788 0.000 0.654 1016 V HN 0.528 nan 8.190 nan 0.000 0.451 1017 A N 0.446 123.036 122.820 -0.382 0.000 2.125 1017 A HA -0.023 4.313 4.320 0.027 0.000 0.219 1017 A C 2.219 179.814 177.584 0.017 0.000 1.156 1017 A CA 1.507 53.459 52.037 -0.142 0.000 0.671 1017 A CB -0.783 17.979 19.000 -0.397 0.000 0.794 1017 A HN 0.558 nan 8.150 nan 0.000 0.459 1018 G N -1.904 106.850 108.800 -0.077 0.000 2.813 1018 G HA2 0.115 4.092 3.960 0.027 0.000 0.209 1018 G HA3 0.115 4.092 3.960 0.027 0.000 0.209 1018 G C 1.037 176.105 174.900 0.280 0.000 1.150 1018 G CA 0.318 45.463 45.100 0.075 0.000 0.785 1018 G HN 0.362 nan 8.290 nan 0.000 0.535 1019 F N 1.684 121.711 119.950 0.129 0.000 2.113 1019 F HA 0.150 4.694 4.527 0.029 0.000 0.297 1019 F C -1.248 174.639 175.800 0.145 0.000 1.103 1019 F CA -1.098 56.978 58.000 0.127 0.000 1.248 1019 F CB -1.584 37.491 39.000 0.126 0.000 0.999 1019 F HN 0.014 nan 8.300 nan 0.000 0.475 1020 P HA 0.061 nan 4.420 nan 0.000 0.271 1020 P C 0.418 177.937 177.300 0.366 0.000 1.226 1020 P CA 0.322 63.597 63.100 0.291 0.000 0.765 1020 P CB 0.594 32.431 31.700 0.228 0.000 0.835 1021 Q N 1.551 121.513 119.800 0.269 0.000 2.384 1021 Q HA 0.097 4.453 4.340 0.027 0.000 0.207 1021 Q C 0.090 176.202 176.000 0.186 0.000 0.904 1021 Q CA 0.917 56.875 55.803 0.258 0.000 0.933 1021 Q CB 0.150 28.974 28.738 0.142 0.000 1.077 1021 Q HN 0.672 nan 8.270 nan 0.000 0.522 1022 D N -3.061 117.292 120.400 -0.079 0.000 2.692 1022 D HA 0.213 4.870 4.640 0.027 0.000 0.303 1022 D C 0.287 176.042 176.300 -0.908 0.000 1.278 1022 D CA -0.721 52.857 54.000 -0.703 0.000 0.852 1022 D CB 0.489 41.054 40.800 -0.393 0.000 1.375 1022 D HN -0.278 nan 8.370 nan 0.000 0.453 1023 R N -0.472 119.346 120.500 -1.136 0.000 2.115 1023 R HA -0.035 4.321 4.340 0.027 0.000 0.230 1023 R C 0.563 176.607 176.300 -0.425 0.000 1.111 1023 R CA 1.258 56.928 56.100 -0.717 0.000 0.976 1023 R CB -0.311 29.598 30.300 -0.652 0.000 0.870 1023 R HN 0.465 nan 8.270 nan 0.000 0.445 1024 D N 0.739 120.865 120.400 -0.457 0.000 2.117 1024 D HA -0.128 4.528 4.640 0.027 0.000 0.198 1024 D C 1.676 177.454 176.300 -0.869 0.000 0.982 1024 D CA 1.118 54.764 54.000 -0.589 0.000 0.828 1024 D CB -0.040 40.530 40.800 -0.384 0.000 0.967 1024 D HN 0.316 nan 8.370 nan 0.000 0.464 1025 E N -0.045 119.907 120.200 -0.412 0.000 2.106 1025 E HA -0.124 4.243 4.350 0.027 0.000 0.192 1025 E C 2.040 178.577 176.600 -0.106 0.000 0.984 1025 E CA 0.203 56.506 56.400 -0.162 0.000 0.806 1025 E CB 0.003 29.718 29.700 0.026 0.000 0.750 1025 E HN 0.109 nan 8.360 nan 0.000 0.458 1026 L N 0.481 121.655 121.223 -0.083 0.000 2.141 1026 L HA -0.107 4.249 4.340 0.027 0.000 0.209 1026 L C 2.000 178.824 176.870 -0.075 0.000 1.094 1026 L CA 1.346 56.162 54.840 -0.041 0.000 0.763 1026 L CB -0.432 41.699 42.059 0.120 0.000 0.908 1026 L HN 0.044 nan 8.230 nan 0.000 0.437 1027 F N -0.979 118.773 119.950 -0.329 0.000 2.186 1027 F HA -0.208 4.330 4.527 0.019 0.000 0.299 1027 F C 1.944 177.614 175.800 -0.217 0.000 1.090 1027 F CA 1.400 59.197 58.000 -0.338 0.000 1.307 1027 F CB -0.488 38.204 39.000 -0.514 0.000 1.019 1027 F HN 0.156 nan 8.300 nan 0.000 0.489 1028 Y N -0.557 119.576 120.300 -0.278 0.000 2.200 1028 Y HA -0.154 4.414 4.550 0.029 0.000 0.290 1028 Y C 2.857 178.772 175.900 0.024 0.000 1.137 1028 Y CA 0.714 58.733 58.100 -0.135 0.000 1.163 1028 Y CB -1.814 36.672 38.460 0.043 0.000 0.988 1028 Y HN 0.122 nan 8.280 nan 0.000 0.518 1029 C N -1.690 117.698 119.300 0.148 0.000 2.446 1029 C HA -0.036 4.440 4.460 0.027 0.000 0.279 1029 C C 0.222 175.304 174.990 0.152 0.000 1.366 1029 C CA 0.656 59.759 59.018 0.141 0.000 1.763 1029 C CB -1.139 26.656 27.740 0.092 0.000 1.929 1029 C HN 0.527 nan 8.230 nan 0.000 0.509 1030 Y N -0.438 119.817 120.300 -0.075 0.000 2.269 1030 Y HA 0.247 4.819 4.550 0.036 0.000 0.316 1030 Y C -2.783 173.079 175.900 -0.063 0.000 1.183 1030 Y CA -2.454 55.603 58.100 -0.072 0.000 1.534 1030 Y CB -0.155 38.233 38.460 -0.120 0.000 1.244 1030 Y HN 0.013 nan 8.280 nan 0.000 0.425 1031 P HA -0.054 nan 4.420 nan 0.000 0.218 1031 P C 1.085 178.457 177.300 0.120 0.000 1.149 1031 P CA 1.752 64.883 63.100 0.051 0.000 0.817 1031 P CB 0.437 32.174 31.700 0.062 0.000 0.785 1032 K N -1.026 119.401 120.400 0.044 0.000 2.365 1032 K HA 0.174 4.510 4.320 0.027 0.000 0.197 1032 K C 1.035 177.476 176.600 -0.266 0.000 1.042 1032 K CA -0.067 56.198 56.287 -0.036 0.000 0.987 1032 K CB -0.130 32.428 32.500 0.096 0.000 0.779 1032 K HN 0.081 nan 8.250 nan 0.000 0.484 1033 A N 1.664 124.102 122.820 -0.637 0.000 2.448 1033 A HA 0.213 4.550 4.320 0.027 0.000 0.239 1033 A C 0.038 177.540 177.584 -0.137 0.000 1.080 1033 A CA 0.181 51.905 52.037 -0.522 0.000 0.779 1033 A CB 0.071 18.686 19.000 -0.642 0.000 1.026 1033 A HN 0.197 nan 8.150 nan 0.000 0.499 1034 I N 1.408 121.965 120.570 -0.022 0.000 2.418 1034 I HA 0.152 4.339 4.170 0.027 0.000 0.287 1034 I C 0.017 176.217 176.117 0.138 0.000 1.008 1034 I CA -0.387 60.948 61.300 0.059 0.000 1.104 1034 I CB 1.232 39.254 38.000 0.037 0.000 1.264 1034 I HN 0.815 nan 8.210 nan 0.000 0.438 1035 W N 8.939 130.233 121.300 -0.010 0.000 2.231 1035 W HA 0.107 4.781 4.660 0.022 0.000 0.341 1035 W C -2.039 174.490 176.519 0.017 0.000 1.298 1035 W CA -0.655 56.698 57.345 0.013 0.000 1.266 1035 W CB 0.705 30.153 29.460 -0.020 0.000 1.172 1035 W HN 0.290 nan 8.180 nan 0.000 0.568 1036 P HA 0.031 nan 4.420 nan 0.000 0.275 1036 P C -0.576 176.488 177.300 -0.392 0.000 1.228 1036 P CA -0.133 62.363 63.100 -1.006 0.000 0.786 1036 P CB 0.612 31.793 31.700 -0.865 0.000 0.927 1037 F N 1.910 121.508 119.950 -0.587 0.000 2.485 1037 F HA 0.322 4.857 4.527 0.014 0.000 0.327 1037 F C 0.740 176.385 175.800 -0.258 0.000 1.203 1037 F CA 0.164 57.995 58.000 -0.282 0.000 1.295 1037 F CB 0.532 39.429 39.000 -0.173 0.000 1.191 1037 F HN 0.512 nan 8.300 nan 0.000 0.588 1038 S N 1.799 117.129 115.700 -0.616 0.000 2.570 1038 S HA 0.421 4.907 4.470 0.027 0.000 0.270 1038 S C 0.261 174.462 174.600 -0.665 0.000 1.149 1038 S CA -0.321 57.579 58.200 -0.501 0.000 0.837 1038 S CB 0.930 63.954 63.200 -0.292 0.000 1.124 1038 S HN 0.936 nan 8.310 nan 0.000 0.465 1039 V N -0.692 118.966 119.914 -0.427 0.000 2.490 1039 V HA 0.045 4.181 4.120 0.027 0.000 0.250 1039 V C 2.516 178.439 176.094 -0.285 0.000 1.061 1039 V CA 2.008 64.091 62.300 -0.362 0.000 1.064 1039 V CB -1.901 29.780 31.823 -0.237 0.000 0.670 1039 V HN 1.151 nan 8.190 nan 0.000 0.461 1040 A N -0.062 122.624 122.820 -0.223 0.000 1.898 1040 A HA -0.209 4.127 4.320 0.027 0.000 0.216 1040 A C 2.258 179.775 177.584 -0.112 0.000 1.181 1040 A CA 1.927 53.884 52.037 -0.135 0.000 0.620 1040 A CB -0.598 18.344 19.000 -0.097 0.000 0.819 1040 A HN 0.664 nan 8.150 nan 0.000 0.442 1041 Q N -1.161 118.538 119.800 -0.168 0.000 2.124 1041 Q HA -0.143 4.213 4.340 0.027 0.000 0.202 1041 Q C 2.080 178.127 176.000 0.079 0.000 0.977 1041 Q CA 1.368 57.157 55.803 -0.023 0.000 0.850 1041 Q CB -0.315 28.439 28.738 0.027 0.000 0.901 1041 Q HN 0.575 nan 8.270 nan 0.000 0.429 1042 L N 0.715 121.795 121.223 -0.238 0.000 2.046 1042 L HA -0.105 4.251 4.340 0.027 0.000 0.208 1042 L C 2.165 179.032 176.870 -0.005 0.000 1.077 1042 L CA 2.069 56.860 54.840 -0.080 0.000 0.747 1042 L CB -0.785 41.050 42.059 -0.374 0.000 0.896 1042 L HN 0.109 nan 8.230 nan 0.000 0.432 1043 A N -0.600 122.185 122.820 -0.059 0.000 1.933 1043 A HA -0.071 4.266 4.320 0.027 0.000 0.218 1043 A C 2.430 180.045 177.584 0.052 0.000 1.175 1043 A CA 1.665 53.696 52.037 -0.010 0.000 0.628 1043 A CB -1.073 17.906 19.000 -0.036 0.000 0.814 1043 A HN 0.571 nan 8.150 nan 0.000 0.444 1044 A N -0.154 122.713 122.820 0.077 0.000 1.930 1044 A HA 0.204 4.541 4.320 0.027 0.000 0.217 1044 A C 2.479 180.164 177.584 0.168 0.000 1.175 1044 A CA 1.887 53.995 52.037 0.119 0.000 0.627 1044 A CB -0.919 18.159 19.000 0.131 0.000 0.815 1044 A HN 0.991 nan 8.150 nan 0.000 0.443 1045 A N 0.076 123.026 122.820 0.216 0.000 1.877 1045 A HA -0.092 4.245 4.320 0.027 0.000 0.216 1045 A C 2.113 179.775 177.584 0.130 0.000 1.186 1045 A CA 1.530 53.661 52.037 0.158 0.000 0.620 1045 A CB -0.616 18.394 19.000 0.017 0.000 0.822 1045 A HN 0.486 nan 8.150 nan 0.000 0.443 1046 I N -0.197 120.457 120.570 0.140 0.000 2.226 1046 I HA -0.298 3.888 4.170 0.027 0.000 0.245 1046 I C 2.919 179.095 176.117 0.098 0.000 1.100 1046 I CA 1.117 62.501 61.300 0.139 0.000 1.374 1046 I CB -0.285 37.802 38.000 0.144 0.000 1.057 1046 I HN 0.362 nan 8.210 nan 0.000 0.413 1047 A N 0.006 122.883 122.820 0.094 0.000 2.019 1047 A HA -0.187 4.150 4.320 0.027 0.000 0.219 1047 A C 2.092 179.742 177.584 0.110 0.000 1.164 1047 A CA 1.469 53.556 52.037 0.083 0.000 0.644 1047 A CB -0.456 18.590 19.000 0.076 0.000 0.805 1047 A HN 0.475 nan 8.150 nan 0.000 0.449 1048 E N -1.013 119.276 120.200 0.147 0.000 2.478 1048 E HA 0.060 4.426 4.350 0.027 0.000 0.194 1048 E C 0.631 177.411 176.600 0.300 0.000 1.045 1048 E CA -0.025 56.500 56.400 0.209 0.000 0.868 1048 E CB 0.269 30.095 29.700 0.211 0.000 0.885 1048 E HN 0.515 nan 8.360 nan 0.000 0.505 1049 R N -0.121 120.497 120.500 0.196 0.000 3.084 1049 R HA 0.492 4.848 4.340 0.027 0.000 0.234 1049 R C -0.201 175.993 176.300 -0.177 0.000 1.433 1049 R CA -0.849 55.355 56.100 0.174 0.000 1.053 1049 R CB 1.215 31.623 30.300 0.181 0.000 1.449 1049 R HN -0.179 nan 8.270 nan 0.000 0.505 1050 R N -0.738 119.575 120.500 -0.311 0.000 2.795 1050 R HA 0.349 4.706 4.340 0.027 0.000 0.275 1050 R C -0.087 176.100 176.300 -0.188 0.000 0.981 1050 R CA -0.333 55.538 56.100 -0.382 0.000 0.917 1050 R CB 1.719 31.542 30.300 -0.795 0.000 1.202 1050 R HN 0.923 nan 8.270 nan 0.000 0.469 1051 G N 0.957 109.663 108.800 -0.156 0.000 2.176 1051 G HA2 -0.284 3.693 3.960 0.027 0.000 0.252 1051 G HA3 -0.284 3.693 3.960 0.027 0.000 0.252 1051 G C -0.260 174.449 174.900 -0.318 0.000 1.024 1051 G CA 0.424 45.386 45.100 -0.230 0.000 0.755 1051 G HN 0.430 nan 8.290 nan 0.000 0.507 1052 S N 0.800 116.364 115.700 -0.227 0.000 2.481 1052 S HA 0.506 4.992 4.470 0.027 0.000 0.282 1052 S C 0.545 175.014 174.600 -0.217 0.000 1.243 1052 S CA 0.787 58.814 58.200 -0.288 0.000 1.078 1052 S CB 0.863 64.042 63.200 -0.036 0.000 0.916 1052 S HN 0.512 nan 8.310 nan 0.000 0.495 1053 T N 2.941 117.285 114.554 -0.350 0.000 2.886 1053 T HA 0.547 4.913 4.350 0.027 0.000 0.292 1053 T C -0.226 174.445 174.700 -0.048 0.000 1.012 1053 T CA -0.738 61.278 62.100 -0.140 0.000 0.982 1053 T CB 1.461 70.225 68.868 -0.173 0.000 1.018 1053 T HN 0.469 nan 8.240 nan 0.000 0.451 1054 V N -0.009 119.983 119.914 0.130 0.000 2.769 1054 V HA 1.016 5.152 4.120 0.027 0.000 0.312 1054 V C -0.136 176.107 176.094 0.248 0.000 1.058 1054 V CA -1.276 61.161 62.300 0.228 0.000 0.952 1054 V CB 1.268 33.245 31.823 0.256 0.000 1.019 1054 V HN 1.084 nan 8.190 nan 0.000 0.445 1055 A N 3.235 126.221 122.820 0.276 0.000 2.317 1055 A HA 0.861 5.197 4.320 0.027 0.000 0.327 1055 A C -0.574 177.137 177.584 0.212 0.000 1.178 1055 A CA -0.639 51.575 52.037 0.295 0.000 0.817 1055 A CB 1.385 20.577 19.000 0.319 0.000 1.189 1055 A HN 1.252 nan 8.150 nan 0.000 0.489 1056 V N 2.589 122.600 119.914 0.160 0.000 2.588 1056 V HA 0.517 4.654 4.120 0.027 0.000 0.304 1056 V C -0.750 175.408 176.094 0.106 0.000 1.042 1056 V CA -0.404 61.971 62.300 0.124 0.000 0.877 1056 V CB 1.710 33.590 31.823 0.095 0.000 0.996 1056 V HN 1.081 nan 8.190 nan 0.000 0.425 1057 H N 2.940 122.011 119.070 0.001 0.000 2.856 1057 H HA 0.477 5.049 4.556 0.027 0.000 0.355 1057 H C -0.116 175.208 175.328 -0.006 0.000 1.079 1057 H CA -0.212 55.821 56.048 -0.026 0.000 1.240 1057 H CB 1.526 31.259 29.762 -0.047 0.000 1.701 1057 H HN 0.683 nan 8.280 nan 0.000 0.527 1058 D N 3.756 123.798 120.400 -0.596 0.000 2.708 1058 D HA -0.167 4.490 4.640 0.027 0.000 0.236 1058 D C 1.155 177.361 176.300 -0.157 0.000 1.146 1058 D CA 2.504 56.252 54.000 -0.420 0.000 0.662 1058 D CB -1.273 39.215 40.800 -0.520 0.000 1.059 1058 D HN 1.321 nan 8.370 nan 0.000 0.428 1059 G N -0.972 107.774 108.800 -0.091 0.000 2.184 1059 G HA2 -0.325 3.651 3.960 0.027 0.000 0.264 1059 G HA3 -0.325 3.651 3.960 0.027 0.000 0.264 1059 G C -0.003 174.907 174.900 0.016 0.000 0.975 1059 G CA 0.677 45.761 45.100 -0.027 0.000 0.642 1059 G HN 0.547 nan 8.290 nan 0.000 0.536 1060 Q N -0.041 119.783 119.800 0.039 0.000 2.312 1060 Q HA 0.573 4.930 4.340 0.027 0.000 0.263 1060 Q C 0.125 176.206 176.000 0.134 0.000 0.995 1060 Q CA -0.773 55.084 55.803 0.090 0.000 0.853 1060 Q CB 2.343 31.142 28.738 0.102 0.000 1.300 1060 Q HN 0.193 nan 8.270 nan 0.000 0.448 1061 V N 4.544 124.559 119.914 0.168 0.000 2.446 1061 V HA 0.032 4.168 4.120 0.027 0.000 0.276 1061 V C 1.210 177.524 176.094 0.367 0.000 1.030 1061 V CA 0.509 62.955 62.300 0.244 0.000 1.033 1061 V CB -0.082 31.875 31.823 0.223 0.000 0.993 1061 V HN 0.681 nan 8.190 nan 0.000 0.477 1062 L N 4.207 125.598 121.223 0.281 0.000 2.672 1062 L HA 0.495 4.851 4.340 0.027 0.000 0.236 1062 L C 0.973 177.866 176.870 0.039 0.000 1.092 1062 L CA 0.422 55.327 54.840 0.107 0.000 0.887 1062 L CB 0.583 42.666 42.059 0.040 0.000 1.168 1062 L HN 0.757 nan 8.230 nan 0.000 0.502 1063 G N -0.420 108.568 108.800 0.314 0.000 2.704 1063 G HA2 0.498 4.474 3.960 0.027 0.000 0.293 1063 G HA3 0.498 4.474 3.960 0.027 0.000 0.293 1063 G C -2.268 172.932 174.900 0.501 0.000 1.421 1063 G CA -0.271 45.042 45.100 0.356 0.000 0.870 1063 G HN -0.184 nan 8.290 nan 0.000 0.492 1064 F N 0.858 120.985 119.950 0.295 0.000 2.581 1064 F HA 0.809 5.352 4.527 0.026 0.000 0.311 1064 F C -0.422 175.447 175.800 0.116 0.000 1.113 1064 F CA -0.363 57.751 58.000 0.191 0.000 0.935 1064 F CB 2.101 41.214 39.000 0.188 0.000 1.232 1064 F HN 0.966 nan 8.300 nan 0.000 0.445 1065 A N 4.140 126.579 122.820 -0.635 0.000 2.606 1065 A HA 0.813 5.149 4.320 0.027 0.000 0.293 1065 A C -1.777 175.356 177.584 -0.752 0.000 1.082 1065 A CA -0.599 51.126 52.037 -0.519 0.000 0.685 1065 A CB 1.825 20.672 19.000 -0.255 0.000 1.284 1065 A HN 1.041 nan 8.150 nan 0.000 0.408 1066 N N -1.318 117.085 118.700 -0.496 0.000 3.243 1066 N HA 0.723 5.479 4.740 0.027 0.000 0.280 1066 N C -1.524 173.809 175.510 -0.295 0.000 1.545 1066 N CA -0.730 52.047 53.050 -0.455 0.000 0.854 1066 N CB 0.309 38.618 38.487 -0.296 0.000 1.612 1066 N HN 0.285 nan 8.380 nan 0.000 0.577 1067 F N 0.395 120.337 119.950 -0.013 0.000 2.421 1067 F HA 0.353 4.895 4.527 0.025 0.000 0.337 1067 F C 0.865 176.831 175.800 0.278 0.000 1.105 1067 F CA -0.950 57.107 58.000 0.096 0.000 1.049 1067 F CB 1.013 40.040 39.000 0.045 0.000 1.139 1067 F HN 0.723 nan 8.300 nan 0.000 0.479 1068 Y N -0.559 119.950 120.300 0.349 0.000 2.458 1068 Y HA 0.454 5.020 4.550 0.027 0.000 0.254 1068 Y C -0.253 175.760 175.900 0.188 0.000 1.120 1068 Y CA -0.085 58.195 58.100 0.301 0.000 1.282 1068 Y CB 0.237 38.783 38.460 0.143 0.000 1.109 1068 Y HN 0.500 nan 8.280 nan 0.000 0.526 1069 Q N 0.717 120.331 119.800 -0.309 0.000 2.389 1069 Q HA 0.417 4.774 4.340 0.027 0.000 0.277 1069 Q C -2.060 173.691 176.000 -0.416 0.000 1.082 1069 Q CA -0.908 54.525 55.803 -0.616 0.000 0.810 1069 Q CB 2.329 30.686 28.738 -0.635 0.000 1.374 1069 Q HN 0.451 nan 8.270 nan 0.000 0.422 1070 W N 0.449 121.353 121.300 -0.660 0.000 3.405 1070 W HA 0.531 5.204 4.660 0.022 0.000 0.329 1070 W C -1.587 174.496 176.519 -0.727 0.000 1.142 1070 W CA -0.649 56.144 57.345 -0.921 0.000 1.235 1070 W CB 1.112 29.888 29.460 -1.141 0.000 1.341 1070 W HN 0.233 nan 8.180 nan 0.000 0.481 1071 Q N 3.439 122.821 119.800 -0.697 0.000 2.350 1071 Q HA 0.108 4.464 4.340 0.027 0.000 0.255 1071 Q C -1.139 174.751 176.000 -0.185 0.000 0.951 1071 Q CA -0.946 54.573 55.803 -0.473 0.000 0.751 1071 Q CB 1.887 30.181 28.738 -0.740 0.000 1.296 1071 Q HN 0.860 nan 8.270 nan 0.000 0.453 1072 H N 0.497 119.559 119.070 -0.012 0.000 3.034 1072 H HA 0.211 4.783 4.556 0.026 0.000 0.324 1072 H C 1.390 176.720 175.328 0.005 0.000 1.015 1072 H CA 2.560 58.651 56.048 0.073 0.000 1.429 1072 H CB 0.515 30.333 29.762 0.093 0.000 1.429 1072 H HN 0.944 nan 8.280 nan 0.000 0.585 1073 G N 3.556 112.184 108.800 -0.286 0.000 2.179 1073 G HA2 -0.315 3.661 3.960 0.027 0.000 0.260 1073 G HA3 -0.315 3.661 3.960 0.027 0.000 0.260 1073 G C 0.669 175.537 174.900 -0.055 0.000 0.977 1073 G CA 0.735 45.763 45.100 -0.121 0.000 0.641 1073 G HN 0.696 nan 8.290 nan 0.000 0.533 1074 D N -0.810 119.550 120.400 -0.066 0.000 3.000 1074 D HA 0.473 5.129 4.640 0.027 0.000 0.190 1074 D C 0.475 176.831 176.300 0.093 0.000 1.503 1074 D CA 1.297 55.314 54.000 0.028 0.000 1.496 1074 D CB 0.400 41.228 40.800 0.048 0.000 1.163 1074 D HN 0.776 nan 8.370 nan 0.000 0.231 1075 F N -0.406 119.465 119.950 -0.131 0.000 2.713 1075 F HA 0.660 5.202 4.527 0.025 0.000 0.311 1075 F C -1.349 174.293 175.800 -0.262 0.000 1.141 1075 F CA -1.402 56.500 58.000 -0.164 0.000 0.939 1075 F CB 1.058 39.972 39.000 -0.142 0.000 1.325 1075 F HN 0.065 nan 8.300 nan 0.000 0.453 1076 C N 1.515 120.683 119.300 -0.220 0.000 2.779 1076 C HA 0.984 5.460 4.460 0.027 0.000 0.314 1076 C C -0.201 174.781 174.990 -0.014 0.000 1.231 1076 C CA -0.371 58.362 59.018 -0.473 0.000 1.652 1076 C CB 1.353 28.401 27.740 -1.154 0.000 2.198 1076 C HN 1.128 nan 8.230 nan 0.000 0.483 1077 A N 1.372 124.188 122.820 -0.007 0.000 2.356 1077 A HA 0.682 5.018 4.320 0.027 0.000 0.310 1077 A C -0.856 176.916 177.584 0.314 0.000 1.075 1077 A CA -0.419 51.706 52.037 0.147 0.000 0.746 1077 A CB 0.684 19.711 19.000 0.045 0.000 1.221 1077 A HN 0.955 nan 8.150 nan 0.000 0.443 1078 L N 3.294 124.683 121.223 0.277 0.000 2.559 1078 L HA 0.406 4.763 4.340 0.027 0.000 0.274 1078 L C 1.033 178.084 176.870 0.301 0.000 1.205 1078 L CA 1.508 56.490 54.840 0.237 0.000 0.907 1078 L CB 0.373 42.443 42.059 0.018 0.000 1.153 1078 L HN 0.837 nan 8.230 nan 0.000 0.490 1079 G N 4.029 112.984 108.800 0.259 0.000 3.348 1079 G HA2 0.112 4.089 3.960 0.027 0.000 0.180 1079 G HA3 0.112 4.089 3.960 0.027 0.000 0.180 1079 G C 0.090 175.009 174.900 0.033 0.000 1.915 1079 G CA -0.291 44.919 45.100 0.184 0.000 0.937 1079 G HN 0.735 nan 8.290 nan 0.000 0.564 1084 A N 5.265 127.310 122.820 -1.292 0.000 2.546 1084 A HA 0.499 4.835 4.320 0.027 0.000 0.243 1084 A C -1.304 176.070 177.584 -0.351 0.000 1.063 1084 A CA -0.267 51.164 52.037 -1.009 0.000 0.757 1084 A CB -0.035 18.553 19.000 -0.687 0.000 0.991 1084 A HN 0.726 nan 8.150 nan 0.000 0.503 1085 P HA -0.258 nan 4.420 nan 0.000 0.216 1085 P C 1.595 178.860 177.300 -0.058 0.000 1.157 1085 P CA 2.585 65.649 63.100 -0.059 0.000 0.880 1085 P CB 0.123 31.829 31.700 0.009 0.000 0.791 1086 A N -0.800 121.990 122.820 -0.051 0.000 2.125 1086 A HA 0.030 4.366 4.320 0.027 0.000 0.219 1086 A C 2.061 179.614 177.584 -0.052 0.000 1.156 1086 A CA 1.742 53.759 52.037 -0.032 0.000 0.671 1086 A CB -1.202 17.794 19.000 -0.008 0.000 0.794 1086 A HN 0.238 nan 8.150 nan 0.000 0.459 1087 A N -0.912 121.854 122.820 -0.090 0.000 2.390 1087 A HA 0.324 4.660 4.320 0.027 0.000 0.232 1087 A C 0.943 178.471 177.584 -0.095 0.000 1.233 1087 A CA -0.484 51.494 52.037 -0.099 0.000 0.907 1087 A CB 0.040 18.969 19.000 -0.118 0.000 0.967 1087 A HN 0.442 nan 8.150 nan 0.000 0.512 1088 R N -0.771 119.679 120.500 -0.083 0.000 2.594 1088 R HA 0.388 4.744 4.340 0.027 0.000 0.272 1088 R C 1.248 177.516 176.300 -0.054 0.000 1.074 1088 R CA 0.855 56.915 56.100 -0.066 0.000 1.105 1088 R CB 0.245 30.513 30.300 -0.053 0.000 1.008 1088 R HN 0.606 nan 8.270 nan 0.000 0.472 1089 G N 1.721 110.491 108.800 -0.050 0.000 2.159 1089 G HA2 -0.258 3.718 3.960 0.027 0.000 0.256 1089 G HA3 -0.258 3.718 3.960 0.027 0.000 0.256 1089 G C 0.415 175.287 174.900 -0.046 0.000 0.977 1089 G CA 0.051 45.124 45.100 -0.045 0.000 0.652 1089 G HN 0.541 nan 8.290 nan 0.000 0.531 1090 L N -0.367 120.822 121.223 -0.056 0.000 2.808 1090 L HA 0.486 4.842 4.340 0.027 0.000 0.246 1090 L C 1.901 178.734 176.870 -0.062 0.000 1.153 1090 L CA 0.496 55.295 54.840 -0.069 0.000 0.956 1090 L CB 0.227 42.224 42.059 -0.103 0.000 1.270 1090 L HN 0.941 nan 8.230 nan 0.000 0.528 1091 G N -0.262 108.519 108.800 -0.032 0.000 2.159 1091 G HA2 -0.258 3.718 3.960 0.027 0.000 0.227 1091 G HA3 -0.258 3.718 3.960 0.027 0.000 0.227 1091 G C 0.638 175.564 174.900 0.042 0.000 0.986 1091 G CA 0.302 45.405 45.100 0.005 0.000 0.651 1091 G HN 0.057 nan 8.290 nan 0.000 0.523 1092 V N 0.759 120.683 119.914 0.016 0.000 2.307 1092 V HA 0.036 4.172 4.120 0.027 0.000 0.245 1092 V C 3.201 179.371 176.094 0.127 0.000 1.045 1092 V CA 3.033 65.372 62.300 0.065 0.000 1.024 1092 V CB -0.980 30.850 31.823 0.012 0.000 0.651 1092 V HN 0.888 nan 8.190 nan 0.000 0.449 1093 A N -0.040 122.825 122.820 0.074 0.000 1.902 1093 A HA -0.251 4.085 4.320 0.027 0.000 0.217 1093 A C 2.402 180.044 177.584 0.096 0.000 1.181 1093 A CA 2.029 54.115 52.037 0.081 0.000 0.623 1093 A CB -0.607 18.421 19.000 0.046 0.000 0.818 1093 A HN 0.461 nan 8.150 nan 0.000 0.443 1094 R N -1.844 118.709 120.500 0.088 0.000 2.094 1094 R HA -0.244 4.113 4.340 0.027 0.000 0.239 1094 R C 2.103 178.478 176.300 0.124 0.000 1.137 1094 R CA 2.294 58.454 56.100 0.100 0.000 0.943 1094 R CB -0.586 29.764 30.300 0.083 0.000 0.850 1094 R HN 0.637 nan 8.270 nan 0.000 0.433 1095 Y N 1.000 121.314 120.300 0.022 0.000 2.145 1095 Y HA -0.195 4.371 4.550 0.027 0.000 0.286 1095 Y C 1.981 177.880 175.900 -0.003 0.000 1.145 1095 Y CA 1.786 59.897 58.100 0.019 0.000 1.148 1095 Y CB -0.381 38.095 38.460 0.026 0.000 0.981 1095 Y HN 0.058 nan 8.280 nan 0.000 0.507 1096 L N -0.433 120.793 121.223 0.005 0.000 2.083 1096 L HA -0.253 4.103 4.340 0.027 0.000 0.209 1096 L C 2.347 179.129 176.870 -0.146 0.000 1.083 1096 L CA 0.766 55.530 54.840 -0.127 0.000 0.752 1096 L CB -0.537 41.524 42.059 0.004 0.000 0.899 1096 L HN 0.315 nan 8.230 nan 0.000 0.433 1097 I N 0.069 120.615 120.570 -0.040 0.000 2.208 1097 I HA -0.215 3.971 4.170 0.027 0.000 0.245 1097 I C 2.627 178.731 176.117 -0.022 0.000 1.097 1097 I CA 1.760 63.059 61.300 -0.002 0.000 1.363 1097 I CB -1.784 36.266 38.000 0.082 0.000 1.051 1097 I HN 0.266 nan 8.210 nan 0.000 0.413 1098 G N 0.872 109.631 108.800 -0.069 0.000 2.418 1098 G HA2 -0.097 3.879 3.960 0.027 0.000 0.217 1098 G HA3 -0.097 3.879 3.960 0.027 0.000 0.217 1098 G C 1.138 175.931 174.900 -0.178 0.000 1.158 1098 G CA 0.232 45.276 45.100 -0.092 0.000 0.771 1098 G HN 0.193 nan 8.290 nan 0.000 0.545 1102 N N 1.536 120.255 118.700 0.032 0.000 2.120 1102 N HA -0.111 4.645 4.740 0.027 0.000 0.188 1102 N C 1.828 177.377 175.510 0.066 0.000 1.024 1102 N CA 0.986 54.052 53.050 0.026 0.000 0.852 1102 N CB -0.069 38.410 38.487 -0.013 0.000 1.003 1102 N HN 0.067 nan 8.380 nan 0.000 0.424 1103 L N 1.083 122.366 121.223 0.099 0.000 2.056 1103 L HA 0.005 4.361 4.340 0.027 0.000 0.207 1103 L C 2.078 179.131 176.870 0.306 0.000 1.078 1103 L CA 1.411 56.359 54.840 0.179 0.000 0.749 1103 L CB -0.920 41.256 42.059 0.194 0.000 0.901 1103 L HN 0.126 nan 8.230 nan 0.000 0.433 1104 A N -0.416 122.625 122.820 0.369 0.000 1.883 1104 A HA -0.247 4.089 4.320 0.027 0.000 0.217 1104 A C 2.442 180.085 177.584 0.099 0.000 1.186 1104 A CA 1.943 54.091 52.037 0.184 0.000 0.624 1104 A CB -0.568 18.461 19.000 0.048 0.000 0.822 1104 A HN 0.489 nan 8.150 nan 0.000 0.444 1105 R N -0.626 119.915 120.500 0.069 0.000 2.073 1105 R HA -0.136 4.220 4.340 0.027 0.000 0.234 1105 R C 2.138 178.438 176.300 -0.000 0.000 1.134 1105 R CA 1.801 57.911 56.100 0.017 0.000 0.952 1105 R CB -0.285 30.024 30.300 0.016 0.000 0.850 1105 R HN 0.706 nan 8.270 nan 0.000 0.433 1106 E N -0.267 119.943 120.200 0.017 0.000 2.140 1106 E HA -0.099 4.267 4.350 0.027 0.000 0.191 1106 E C 2.009 178.580 176.600 -0.048 0.000 0.973 1106 E CA 0.452 56.848 56.400 -0.008 0.000 0.829 1106 E CB 0.181 29.885 29.700 0.007 0.000 0.781 1106 E HN 0.273 nan 8.360 nan 0.000 0.466 1107 Q N -0.576 119.176 119.800 -0.080 0.000 2.297 1107 Q HA -0.027 4.329 4.340 0.027 0.000 0.203 1107 Q C 0.726 176.438 176.000 -0.480 0.000 0.931 1107 Q CA 0.812 56.440 55.803 -0.291 0.000 0.885 1107 Q CB 0.452 28.937 28.738 -0.421 0.000 0.991 1107 Q HN 0.329 nan 8.270 nan 0.000 0.498 1108 Y N -0.035 120.216 120.300 -0.082 0.000 2.481 1108 Y HA 0.191 4.758 4.550 0.028 0.000 0.247 1108 Y C -0.013 175.572 175.900 -0.526 0.000 1.151 1108 Y CA -0.297 57.669 58.100 -0.223 0.000 1.238 1108 Y CB 0.969 39.308 38.460 -0.202 0.000 1.179 1108 Y HN -0.130 nan 8.280 nan 0.000 0.524 1109 K N -0.289 119.954 120.400 -0.262 0.000 3.077 1109 K HA -0.208 4.128 4.320 0.027 0.000 0.264 1109 K C 0.130 176.622 176.600 -0.180 0.000 1.008 1109 K CA 0.828 56.970 56.287 -0.243 0.000 0.740 1109 K CB -2.056 30.241 32.500 -0.338 0.000 1.273 1109 K HN 0.342 nan 8.250 nan 0.000 0.477 1110 A N 0.671 123.428 122.820 -0.106 0.000 2.425 1110 A HA 0.351 4.688 4.320 0.027 0.000 0.249 1110 A C 1.210 178.770 177.584 -0.040 0.000 1.084 1110 A CA -0.057 51.935 52.037 -0.075 0.000 0.781 1110 A CB 0.386 19.344 19.000 -0.070 0.000 1.019 1110 A HN 0.306 nan 8.150 nan 0.000 0.490 1111 R N -0.091 120.399 120.500 -0.018 0.000 2.300 1111 R HA 0.426 4.783 4.340 0.027 0.000 0.199 1111 R C -0.092 176.205 176.300 -0.005 0.000 0.920 1111 R CA 0.398 56.492 56.100 -0.011 0.000 1.046 1111 R CB -0.193 30.103 30.300 -0.005 0.000 0.984 1111 R HN 0.660 nan 8.270 nan 0.000 0.493 1115 I N 1.796 122.300 120.570 -0.110 0.000 2.478 1115 I HA 0.265 4.451 4.170 0.027 0.000 0.287 1115 I C -0.539 175.427 176.117 -0.252 0.000 1.042 1115 I CA -0.703 60.401 61.300 -0.325 0.000 1.067 1115 I CB 2.245 39.715 38.000 -0.885 0.000 1.233 1115 I HN 0.442 nan 8.210 nan 0.000 0.431 1116 S N 4.267 119.850 115.700 -0.196 0.000 2.525 1116 S HA 0.532 5.018 4.470 0.027 0.000 0.290 1116 S C -0.890 173.572 174.600 -0.230 0.000 1.152 1116 S CA -0.524 57.553 58.200 -0.205 0.000 1.072 1116 S CB 1.795 64.870 63.200 -0.209 0.000 1.027 1116 S HN 0.708 nan 8.310 nan 0.000 0.500 1117 C N 3.972 123.143 119.300 -0.213 0.000 2.551 1117 C HA 0.637 5.113 4.460 0.027 0.000 0.332 1117 C C -0.946 173.921 174.990 -0.205 0.000 1.139 1117 C CA -1.065 57.883 59.018 -0.116 0.000 1.328 1117 C CB -0.603 27.197 27.740 0.101 0.000 1.903 1117 C HN 0.812 nan 8.230 nan 0.000 0.459 1118 F N 5.638 125.528 119.950 -0.100 0.000 2.459 1118 F HA 0.208 4.749 4.527 0.024 0.000 0.346 1118 F C 2.145 177.856 175.800 -0.149 0.000 1.128 1118 F CA 0.468 58.400 58.000 -0.113 0.000 1.268 1118 F CB 0.728 39.651 39.000 -0.128 0.000 1.161 1118 F HN 0.753 nan 8.300 nan 0.000 0.583 1119 N N 1.834 120.612 118.700 0.129 0.000 2.205 1119 N HA -0.219 4.538 4.740 0.027 0.000 0.186 1119 N C 1.527 177.026 175.510 -0.018 0.000 1.015 1119 N CA 1.390 54.464 53.050 0.040 0.000 0.862 1119 N CB -0.466 38.056 38.487 0.058 0.000 0.986 1119 N HN 0.627 nan 8.380 nan 0.000 0.429 1120 A N 0.791 123.576 122.820 -0.058 0.000 2.119 1120 A HA -0.094 4.242 4.320 0.027 0.000 0.217 1120 A C 1.316 178.782 177.584 -0.197 0.000 1.153 1120 A CA 0.592 52.564 52.037 -0.108 0.000 0.692 1120 A CB -0.545 18.425 19.000 -0.050 0.000 0.799 1120 A HN 0.346 nan 8.150 nan 0.000 0.458 1121 N N 0.719 119.246 118.700 -0.289 0.000 3.124 1121 N HA 0.377 5.133 4.740 0.027 0.000 0.284 1121 N C 0.960 176.389 175.510 -0.134 0.000 1.209 1121 N CA 0.467 53.372 53.050 -0.241 0.000 1.149 1121 N CB 0.162 38.480 38.487 -0.282 0.000 1.434 1121 N HN 0.237 nan 8.380 nan 0.000 0.529 1122 A N 2.308 125.069 122.820 -0.099 0.000 1.908 1122 A HA -0.107 4.230 4.320 0.027 0.000 0.218 1122 A C 2.167 179.691 177.584 -0.100 0.000 1.181 1122 A CA 1.762 53.753 52.037 -0.077 0.000 0.627 1122 A CB -0.763 18.206 19.000 -0.053 0.000 0.818 1122 A HN 0.584 nan 8.150 nan 0.000 0.445 1123 A N -0.536 122.219 122.820 -0.108 0.000 1.933 1123 A HA 0.132 4.468 4.320 0.027 0.000 0.218 1123 A C 2.396 179.842 177.584 -0.229 0.000 1.175 1123 A CA 1.923 53.883 52.037 -0.129 0.000 0.628 1123 A CB -1.336 17.605 19.000 -0.099 0.000 0.814 1123 A HN 0.707 nan 8.150 nan 0.000 0.444 1124 G N -0.067 108.565 108.800 -0.279 0.000 2.433 1124 G HA2 -0.163 3.813 3.960 0.027 0.000 0.216 1124 G HA3 -0.163 3.813 3.960 0.027 0.000 0.216 1124 G C 1.560 176.097 174.900 -0.605 0.000 1.186 1124 G CA 1.018 45.774 45.100 -0.573 0.000 0.779 1124 G HN 0.424 nan 8.290 nan 0.000 0.543 1125 L N -0.044 121.048 121.223 -0.218 0.000 2.012 1125 L HA -0.088 4.269 4.340 0.027 0.000 0.210 1125 L C 2.945 179.769 176.870 -0.076 0.000 1.073 1125 L CA 0.794 55.596 54.840 -0.063 0.000 0.748 1125 L CB -0.428 41.615 42.059 -0.025 0.000 0.891 1125 L HN 0.193 nan 8.230 nan 0.000 0.431 1126 L N -1.007 120.148 121.223 -0.113 0.000 2.056 1126 L HA -0.215 4.141 4.340 0.027 0.000 0.207 1126 L C 2.528 179.345 176.870 -0.089 0.000 1.078 1126 L CA 0.652 55.447 54.840 -0.076 0.000 0.749 1126 L CB -0.467 41.552 42.059 -0.067 0.000 0.901 1126 L HN 0.248 nan 8.230 nan 0.000 0.433 1127 L N -0.858 120.246 121.223 -0.198 0.000 1.994 1127 L HA -0.224 4.132 4.340 0.027 0.000 0.208 1127 L C 2.513 179.345 176.870 -0.063 0.000 1.071 1127 L CA 1.902 56.633 54.840 -0.181 0.000 0.745 1127 L CB -0.738 41.133 42.059 -0.313 0.000 0.892 1127 L HN 0.093 nan 8.230 nan 0.000 0.431 1128 Y N -0.058 120.234 120.300 -0.013 0.000 2.256 1128 Y HA -0.178 4.388 4.550 0.026 0.000 0.288 1128 Y C 2.644 178.633 175.900 0.148 0.000 1.155 1128 Y CA 1.396 59.495 58.100 -0.000 0.000 1.203 1128 Y CB -1.905 36.458 38.460 -0.162 0.000 0.980 1128 Y HN 0.211 nan 8.280 nan 0.000 0.530 1129 T N -0.147 114.530 114.554 0.205 0.000 2.708 1129 T HA -0.227 4.139 4.350 0.027 0.000 0.266 1129 T C 1.815 176.589 174.700 0.124 0.000 1.037 1129 T CA 1.675 63.865 62.100 0.150 0.000 1.146 1129 T CB -0.327 68.588 68.868 0.079 0.000 0.865 1129 T HN 0.416 nan 8.240 nan 0.000 0.435 1130 Q N 0.374 120.228 119.800 0.091 0.000 2.181 1130 Q HA 0.006 4.362 4.340 0.027 0.000 0.205 1130 Q C 1.944 178.006 176.000 0.103 0.000 0.980 1130 Q CA 1.003 56.849 55.803 0.072 0.000 0.862 1130 Q CB -0.337 28.427 28.738 0.043 0.000 0.905 1130 Q HN 0.479 nan 8.270 nan 0.000 0.429 1131 L N -0.972 120.359 121.223 0.180 0.000 2.591 1131 L HA 0.145 4.502 4.340 0.027 0.000 0.228 1131 L C 1.014 177.979 176.870 0.158 0.000 1.133 1131 L CA 0.396 55.366 54.840 0.217 0.000 0.880 1131 L CB -0.033 42.238 42.059 0.354 0.000 1.033 1131 L HN 0.428 nan 8.230 nan 0.000 0.450 1132 G N -1.238 107.633 108.800 0.117 0.000 2.141 1132 G HA2 -0.298 3.678 3.960 0.027 0.000 0.231 1132 G HA3 -0.298 3.678 3.960 0.027 0.000 0.231 1132 G C -0.033 174.805 174.900 -0.103 0.000 0.984 1132 G CA -0.513 44.578 45.100 -0.014 0.000 0.660 1132 G HN 0.266 nan 8.290 nan 0.000 0.525 1133 Y N 0.877 121.202 120.300 0.041 0.000 2.346 1133 Y HA 0.542 5.109 4.550 0.028 0.000 0.330 1133 Y C 1.109 177.022 175.900 0.021 0.000 1.178 1133 Y CA 0.184 58.298 58.100 0.024 0.000 1.331 1133 Y CB 0.767 39.246 38.460 0.030 0.000 1.253 1133 Y HN 0.246 nan 8.280 nan 0.000 0.529 1134 Q N 4.577 124.441 119.800 0.107 0.000 2.377 1134 Q HA 0.381 4.738 4.340 0.027 0.000 0.271 1134 Q C -2.601 173.433 176.000 0.057 0.000 1.077 1134 Q CA -2.421 53.419 55.803 0.061 0.000 0.820 1134 Q CB 2.175 30.920 28.738 0.011 0.000 1.347 1134 Q HN 0.367 nan 8.270 nan 0.000 0.444 1135 P HA 0.165 nan 4.420 nan 0.000 0.280 1135 P C -0.448 176.853 177.300 0.000 0.000 1.244 1135 P CA -0.233 62.880 63.100 0.021 0.000 0.784 1135 P CB 1.407 33.118 31.700 0.018 0.000 0.913 1136 R N 1.586 122.078 120.500 -0.013 0.000 2.225 1136 R HA 0.505 4.862 4.340 0.027 0.000 0.194 1136 R C 0.634 176.917 176.300 -0.029 0.000 0.949 1136 R CA 0.314 56.398 56.100 -0.027 0.000 1.088 1136 R CB -0.004 30.271 30.300 -0.042 0.000 1.106 1136 R HN 0.622 nan 8.270 nan 0.000 0.566 1137 A N 0.624 123.425 122.820 -0.032 0.000 2.610 1137 A HA 0.724 5.060 4.320 0.027 0.000 0.291 1137 A C -1.409 176.156 177.584 -0.031 0.000 1.086 1137 A CA -0.615 51.404 52.037 -0.031 0.000 0.677 1137 A CB 1.353 20.331 19.000 -0.038 0.000 1.278 1137 A HN 0.052 nan 8.150 nan 0.000 0.414 1138 I N 0.807 121.362 120.570 -0.024 0.000 2.447 1138 I HA 0.599 4.786 4.170 0.027 0.000 0.287 1138 I C 0.303 176.410 176.117 -0.017 0.000 1.023 1138 I CA -0.509 60.778 61.300 -0.023 0.000 1.083 1138 I CB 1.825 39.818 38.000 -0.012 0.000 1.245 1138 I HN 0.819 nan 8.210 nan 0.000 0.434 1139 A N 5.110 127.918 122.820 -0.021 0.000 2.330 1139 A HA 0.606 4.942 4.320 0.027 0.000 0.329 1139 A C -0.579 177.015 177.584 0.016 0.000 1.135 1139 A CA -0.563 51.472 52.037 -0.004 0.000 0.817 1139 A CB 1.476 20.470 19.000 -0.011 0.000 1.269 1139 A HN 0.763 nan 8.150 nan 0.000 0.469 1140 E N 0.893 121.113 120.200 0.033 0.000 2.249 1140 E HA 0.491 4.857 4.350 0.027 0.000 0.280 1140 E C -0.527 176.125 176.600 0.085 0.000 1.016 1140 E CA -0.560 55.861 56.400 0.034 0.000 0.830 1140 E CB 0.567 30.277 29.700 0.017 0.000 1.081 1140 E HN 0.555 nan 8.360 nan 0.000 0.395 1141 R N 2.276 122.838 120.500 0.104 0.000 2.869 1141 R HA 0.457 4.813 4.340 0.027 0.000 0.263 1141 R C -1.193 175.141 176.300 0.055 0.000 1.066 1141 R CA -1.014 55.229 56.100 0.237 0.000 0.960 1141 R CB 1.186 31.778 30.300 0.487 0.000 1.221 1141 R HN 0.633 nan 8.270 nan 0.000 0.474 1142 H N -0.170 119.028 119.070 0.213 0.000 2.589 1142 H HA 0.204 4.776 4.556 0.028 0.000 0.351 1142 H C -0.540 174.728 175.328 -0.100 0.000 1.074 1142 H CA -0.708 55.376 56.048 0.060 0.000 1.203 1142 H CB 1.483 31.260 29.762 0.025 0.000 1.558 1142 H HN 0.537 nan 8.280 nan 0.000 0.522 1143 D N 2.769 122.999 120.400 -0.283 0.000 2.433 1143 D HA 0.104 4.760 4.640 0.027 0.000 0.255 1143 D C -1.723 174.246 176.300 -0.551 0.000 1.226 1143 D CA -2.274 51.156 54.000 -0.950 0.000 1.015 1143 D CB 0.363 40.618 40.800 -0.907 0.000 1.091 1143 D HN 0.200 nan 8.370 nan 0.000 0.527 1144 P HA -0.034 nan 4.420 nan 0.000 0.225 1144 P C 0.154 177.336 177.300 -0.196 0.000 1.148 1144 P CA 0.912 63.834 63.100 -0.298 0.000 0.779 1144 P CB 0.136 31.673 31.700 -0.271 0.000 0.780 1145 D N -1.501 118.775 120.400 -0.208 0.000 2.328 1145 D HA 0.104 4.760 4.640 0.027 0.000 0.226 1145 D C 1.434 177.685 176.300 -0.082 0.000 1.066 1145 D CA 0.669 54.592 54.000 -0.130 0.000 0.861 1145 D CB -0.145 40.576 40.800 -0.131 0.000 0.912 1145 D HN 0.126 nan 8.370 nan 0.000 0.521 1146 G N 1.922 110.681 108.800 -0.069 0.000 2.148 1146 G HA2 -0.332 3.644 3.960 0.027 0.000 0.254 1146 G HA3 -0.332 3.644 3.960 0.027 0.000 0.254 1146 G C 0.330 175.288 174.900 0.096 0.000 0.981 1146 G CA -0.166 44.947 45.100 0.022 0.000 0.670 1146 G HN 0.290 nan 8.290 nan 0.000 0.528 1147 R N -0.121 120.379 120.500 -0.001 0.000 2.410 1147 R HA 0.527 4.883 4.340 0.027 0.000 0.288 1147 R C 0.476 176.735 176.300 -0.068 0.000 1.051 1147 R CA -0.617 55.473 56.100 -0.017 0.000 1.021 1147 R CB 0.717 30.983 30.300 -0.057 0.000 1.032 1147 R HN 0.265 nan 8.270 nan 0.000 0.481 1148 R N 1.324 121.755 120.500 -0.115 0.000 2.265 1148 R HA 0.217 4.574 4.340 0.027 0.000 0.314 1148 R C -0.022 176.218 176.300 -0.101 0.000 1.053 1148 R CA -0.451 55.489 56.100 -0.266 0.000 0.931 1148 R CB 0.899 31.049 30.300 -0.249 0.000 1.024 1148 R HN 0.418 nan 8.270 nan 0.000 0.457 1149 V N -0.845 119.045 119.914 -0.040 0.000 3.046 1149 V HA 0.918 5.054 4.120 0.027 0.000 0.316 1149 V C -0.395 175.779 176.094 0.135 0.000 1.104 1149 V CA -1.293 61.072 62.300 0.109 0.000 1.006 1149 V CB 2.011 33.991 31.823 0.261 0.000 1.058 1149 V HN 0.778 nan 8.190 nan 0.000 0.440 1150 A N 2.683 125.594 122.820 0.151 0.000 2.288 1150 A HA 0.811 5.147 4.320 0.027 0.000 0.320 1150 A C -0.863 176.777 177.584 0.092 0.000 1.217 1150 A CA -0.529 51.564 52.037 0.092 0.000 0.840 1150 A CB 1.046 20.075 19.000 0.047 0.000 1.179 1150 A HN 1.312 nan 8.150 nan 0.000 0.504 1151 L N 3.876 125.096 121.223 -0.005 0.000 2.262 1151 L HA 0.573 4.929 4.340 0.027 0.000 0.288 1151 L C -0.969 175.819 176.870 -0.137 0.000 1.035 1151 L CA -0.238 54.486 54.840 -0.195 0.000 0.820 1151 L CB 0.579 42.450 42.059 -0.314 0.000 1.204 1151 L HN 0.567 nan 8.230 nan 0.000 0.424 1152 I N 5.082 125.575 120.570 -0.128 0.000 2.337 1152 I HA 0.273 4.459 4.170 0.027 0.000 0.291 1152 I C 0.446 176.508 176.117 -0.092 0.000 1.046 1152 I CA 0.211 61.466 61.300 -0.074 0.000 1.324 1152 I CB 0.781 38.760 38.000 -0.035 0.000 1.409 1152 I HN 0.656 nan 8.210 nan 0.000 0.494 1156 K N 0.064 120.345 120.400 -0.198 0.000 2.550 1156 K HA 0.471 4.807 4.320 0.027 0.000 0.252 1156 K C -3.011 173.456 176.600 -0.221 0.000 0.943 1156 K CA -1.627 54.415 56.287 -0.408 0.000 0.806 1156 K CB 2.144 33.995 32.500 -1.083 0.000 1.289 1156 K HN 0.311 nan 8.250 nan 0.000 0.435 1157 P HA 0.178 nan 4.420 nan 0.000 0.271 1157 P C -0.949 176.295 177.300 -0.094 0.000 1.218 1157 P CA -0.249 62.791 63.100 -0.099 0.000 0.780 1157 P CB 0.658 32.311 31.700 -0.078 0.000 0.901 1158 L N 1.876 123.066 121.223 -0.056 0.000 2.356 1158 L HA 0.428 4.784 4.340 0.027 0.000 0.277 1158 L C 0.788 177.640 176.870 -0.030 0.000 0.996 1158 L CA -0.648 54.169 54.840 -0.038 0.000 0.822 1158 L CB 1.860 43.909 42.059 -0.018 0.000 1.256 1158 L HN 0.298 nan 8.230 nan 0.000 0.413 1159 E N 2.660 122.844 120.200 -0.027 0.000 2.280 1159 E HA 0.418 4.784 4.350 0.027 0.000 0.261 1159 E C -2.138 174.452 176.600 -0.016 0.000 1.088 1159 E CA -1.713 54.675 56.400 -0.021 0.000 0.915 1159 E CB 0.787 30.475 29.700 -0.020 0.000 1.141 1159 E HN 0.370 nan 8.360 nan 0.000 0.433 1160 P HA 0.000 nan 4.420 nan 0.000 0.216 1160 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 1160 P CB 0.000 31.694 31.700 -0.010 0.000 0.726