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 3l2o_1_A DATA FIRST_RESID 1002 DATA SEQUENCE ASIKLQSSDG EIFEVDVEIA KQSVTIKTML EDLGMDXXXX XXPVPLPNVN DATA SEQUENCE AAILKKVIQW CTHHKDDPXX XXXXXXGGSG TDDIPVWDQE FLKVDQGTLF DATA SEQUENCE ELILAANYLD IKGLLDVTCK TVANMIKGKT PEEIRKTFNI KNDFTEEEEA DATA SEQUENCE QVRKENQWC 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1002 A C 0.000 177.594 177.584 0.017 0.000 1.274 1002 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1002 A CB 0.000 19.005 19.000 0.008 0.000 0.831 1003 S N 0.391 116.103 115.700 0.020 0.000 2.462 1003 S HA 0.778 5.248 4.470 -0.000 0.000 0.294 1003 S C -0.688 173.930 174.600 0.031 0.000 1.144 1003 S CA -0.293 57.923 58.200 0.027 0.000 1.088 1003 S CB 0.654 63.869 63.200 0.026 0.000 1.009 1003 S HN 0.958 nan 8.310 nan 0.000 0.484 1004 I N 4.434 125.028 120.570 0.040 0.000 2.608 1004 I HA 0.494 4.664 4.170 -0.000 0.000 0.295 1004 I C -1.041 175.112 176.117 0.060 0.000 1.049 1004 I CA -0.762 60.564 61.300 0.044 0.000 1.063 1004 I CB 1.826 39.850 38.000 0.040 0.000 1.248 1004 I HN 0.507 nan 8.210 nan 0.000 0.424 1005 K N 7.853 128.287 120.400 0.057 0.000 2.258 1005 K HA 0.461 4.781 4.320 -0.000 0.000 0.284 1005 K C -1.164 175.489 176.600 0.089 0.000 1.051 1005 K CA -0.338 55.990 56.287 0.068 0.000 0.923 1005 K CB 0.891 33.420 32.500 0.048 0.000 1.046 1005 K HN 0.545 nan 8.250 nan 0.000 0.474 1006 L N 2.676 123.979 121.223 0.134 0.000 2.333 1006 L HA 0.303 4.643 4.340 -0.000 0.000 0.280 1006 L C 0.108 177.096 176.870 0.196 0.000 1.004 1006 L CA -0.597 54.341 54.840 0.163 0.000 0.820 1006 L CB 1.831 44.006 42.059 0.194 0.000 1.247 1006 L HN 0.448 nan 8.230 nan 0.000 0.416 1007 Q N 2.390 122.282 119.800 0.154 0.000 2.372 1007 Q HA 0.240 4.580 4.340 -0.000 0.000 0.259 1007 Q C -0.095 176.003 176.000 0.163 0.000 0.993 1007 Q CA -0.177 55.708 55.803 0.137 0.000 0.854 1007 Q CB 1.933 30.723 28.738 0.087 0.000 1.231 1007 Q HN 0.720 nan 8.270 nan 0.000 0.462 1008 S N 1.593 117.418 115.700 0.209 0.000 2.614 1008 S HA -0.004 4.466 4.470 -0.000 0.000 0.251 1008 S C 1.014 175.687 174.600 0.121 0.000 1.388 1008 S CA 0.151 58.473 58.200 0.203 0.000 0.973 1008 S CB 0.606 63.962 63.200 0.260 0.000 0.926 1008 S HN 0.746 nan 8.310 nan 0.000 0.580 1009 S N 0.927 116.683 115.700 0.094 0.000 2.555 1009 S HA 0.003 4.473 4.470 -0.000 0.000 0.230 1009 S C 0.246 174.872 174.600 0.044 0.000 0.978 1009 S CA 0.740 58.970 58.200 0.051 0.000 0.934 1009 S CB -0.348 62.862 63.200 0.017 0.000 0.766 1009 S HN 0.780 nan 8.310 nan 0.000 0.533 1010 D N -0.777 119.658 120.400 0.058 0.000 2.819 1010 D HA 0.414 5.054 4.640 -0.000 0.000 0.326 1010 D C 1.018 177.343 176.300 0.041 0.000 1.408 1010 D CA 0.163 54.188 54.000 0.042 0.000 0.811 1010 D CB -0.251 40.571 40.800 0.038 0.000 1.148 1010 D HN 0.184 nan 8.370 nan 0.000 0.457 1011 G N 0.923 109.753 108.800 0.049 0.000 4.886 1011 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.305 1011 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.305 1011 G C 0.206 175.131 174.900 0.042 0.000 1.483 1011 G CA 0.415 45.537 45.100 0.038 0.000 1.029 1011 G HN 0.655 nan 8.290 nan 0.000 0.746 1012 E N 0.123 120.322 120.200 -0.002 0.000 9.174 1012 E HA -0.127 4.223 4.350 -0.000 0.000 0.435 1012 E C 1.333 177.791 176.600 -0.236 0.000 1.401 1012 E CA 1.591 57.928 56.400 -0.107 0.000 2.433 1012 E CB -0.423 29.265 29.700 -0.021 0.000 1.050 1012 E HN 1.588 nan 8.360 nan 0.000 0.398 1013 I N -2.366 117.823 120.570 -0.636 0.000 3.852 1013 I HA 0.503 4.673 4.170 -0.000 0.000 0.170 1013 I C -0.118 175.671 176.117 -0.545 0.000 1.534 1013 I CA -0.395 60.558 61.300 -0.578 0.000 0.791 1013 I CB 0.058 37.726 38.000 -0.553 0.000 1.878 1013 I HN 0.534 nan 8.210 nan 0.000 0.942 1014 F N -0.058 119.916 119.950 0.041 0.000 2.170 1014 F HA -0.013 4.514 4.527 -0.000 0.000 0.523 1014 F C -0.390 175.435 175.800 0.042 0.000 1.290 1014 F CA -0.025 58.003 58.000 0.047 0.000 1.675 1014 F CB -1.578 37.457 39.000 0.057 0.000 2.677 1014 F HN 0.612 nan 8.300 nan 0.000 0.725 1015 E N 2.895 123.200 120.200 0.175 0.000 2.141 1015 E HA 0.692 5.042 4.350 -0.000 0.000 0.259 1015 E C -0.836 175.836 176.600 0.119 0.000 0.883 1015 E CA -0.807 55.659 56.400 0.110 0.000 0.744 1015 E CB 1.466 31.203 29.700 0.061 0.000 1.150 1015 E HN 0.527 nan 8.360 nan 0.000 0.420 1016 V N 1.139 121.119 119.914 0.111 0.000 3.019 1016 V HA 0.536 4.656 4.120 -0.000 0.000 0.317 1016 V C -0.153 175.978 176.094 0.061 0.000 1.094 1016 V CA -1.045 61.310 62.300 0.091 0.000 1.000 1016 V CB 1.820 33.699 31.823 0.094 0.000 1.060 1016 V HN 0.651 nan 8.190 nan 0.000 0.443 1017 D N 1.195 121.623 120.400 0.047 0.000 2.414 1017 D HA 0.144 4.784 4.640 -0.000 0.000 0.242 1017 D C 0.831 177.148 176.300 0.029 0.000 1.129 1017 D CA 0.785 54.804 54.000 0.031 0.000 0.885 1017 D CB 1.795 42.607 40.800 0.020 0.000 1.198 1017 D HN 0.572 nan 8.370 nan 0.000 0.437 1018 V N 3.670 123.597 119.914 0.023 0.000 2.287 1018 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 1018 V C 1.841 177.944 176.094 0.016 0.000 1.053 1018 V CA 2.110 64.422 62.300 0.020 0.000 1.027 1018 V CB -0.473 31.359 31.823 0.015 0.000 0.646 1018 V HN 0.672 nan 8.190 nan 0.000 0.447 1019 E N -0.334 119.872 120.200 0.009 0.000 2.097 1019 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 1019 E C 2.139 178.745 176.600 0.010 0.000 1.000 1019 E CA 1.768 58.170 56.400 0.003 0.000 0.804 1019 E CB -0.159 29.537 29.700 -0.007 0.000 0.740 1019 E HN 0.552 nan 8.360 nan 0.000 0.454 1020 I N 0.582 121.161 120.570 0.015 0.000 2.394 1020 I HA -0.190 3.980 4.170 -0.000 0.000 0.251 1020 I C 2.360 178.503 176.117 0.042 0.000 1.136 1020 I CA 0.929 62.246 61.300 0.028 0.000 1.425 1020 I CB -1.268 36.752 38.000 0.034 0.000 1.079 1020 I HN 0.027 nan 8.210 nan 0.000 0.425 1021 A N 0.843 123.685 122.820 0.037 0.000 1.898 1021 A HA -0.136 4.184 4.320 -0.000 0.000 0.214 1021 A C 2.220 179.819 177.584 0.025 0.000 1.183 1021 A CA 0.974 53.033 52.037 0.037 0.000 0.622 1021 A CB -0.371 18.652 19.000 0.038 0.000 0.824 1021 A HN 0.161 nan 8.150 nan 0.000 0.444 1022 K N 0.093 120.504 120.400 0.018 0.000 2.281 1022 K HA -0.170 4.150 4.320 -0.000 0.000 0.203 1022 K C 1.981 178.588 176.600 0.013 0.000 1.046 1022 K CA 1.305 57.597 56.287 0.010 0.000 0.938 1022 K CB -0.307 32.196 32.500 0.006 0.000 0.737 1022 K HN 0.679 nan 8.250 nan 0.000 0.458 1023 Q N 0.250 120.066 119.800 0.027 0.000 2.308 1023 Q HA -0.099 4.241 4.340 -0.000 0.000 0.209 1023 Q C -0.007 176.016 176.000 0.037 0.000 0.985 1023 Q CA 0.886 56.714 55.803 0.042 0.000 0.881 1023 Q CB 0.054 28.836 28.738 0.074 0.000 0.917 1023 Q HN 0.174 nan 8.270 nan 0.000 0.443 1024 S N -0.598 115.114 115.700 0.019 0.000 2.452 1024 S HA 0.182 4.652 4.470 -0.000 0.000 0.284 1024 S C 1.066 175.648 174.600 -0.029 0.000 1.171 1024 S CA -0.264 57.929 58.200 -0.011 0.000 1.064 1024 S CB 1.553 64.737 63.200 -0.027 0.000 0.967 1024 S HN 0.288 nan 8.310 nan 0.000 0.484 1025 V N 4.022 123.914 119.914 -0.037 0.000 2.343 1025 V HA -0.084 4.036 4.120 -0.000 0.000 0.247 1025 V C 2.081 178.137 176.094 -0.063 0.000 1.051 1025 V CA 2.325 64.602 62.300 -0.040 0.000 1.036 1025 V CB -2.073 29.729 31.823 -0.036 0.000 0.654 1025 V HN 0.875 nan 8.190 nan 0.000 0.451 1026 T N 1.314 115.807 114.554 -0.102 0.000 2.685 1026 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 1026 T C 1.770 176.396 174.700 -0.122 0.000 1.034 1026 T CA 2.665 64.671 62.100 -0.157 0.000 1.149 1026 T CB -0.498 68.193 68.868 -0.295 0.000 0.860 1026 T HN 0.564 nan 8.240 nan 0.000 0.449 1027 I N 0.483 121.000 120.570 -0.089 0.000 2.141 1027 I HA -0.101 4.069 4.170 -0.000 0.000 0.236 1027 I C 2.609 178.709 176.117 -0.028 0.000 1.071 1027 I CA 1.148 62.419 61.300 -0.048 0.000 1.345 1027 I CB -0.401 37.586 38.000 -0.021 0.000 1.066 1027 I HN 0.131 nan 8.210 nan 0.000 0.406 1028 K N 0.775 121.162 120.400 -0.022 0.000 2.163 1028 K HA -0.295 4.025 4.320 -0.000 0.000 0.210 1028 K C 1.969 178.560 176.600 -0.015 0.000 1.048 1028 K CA 2.467 58.746 56.287 -0.013 0.000 0.928 1028 K CB -0.214 32.279 32.500 -0.012 0.000 0.716 1028 K HN 0.558 nan 8.250 nan 0.000 0.459 1029 T N -1.805 112.734 114.554 -0.025 0.000 2.985 1029 T HA -0.014 4.336 4.350 -0.000 0.000 0.266 1029 T C 1.883 176.574 174.700 -0.017 0.000 1.076 1029 T CA 0.822 62.909 62.100 -0.021 0.000 1.135 1029 T CB -0.052 68.800 68.868 -0.028 0.000 0.890 1029 T HN 0.170 nan 8.240 nan 0.000 0.480 1030 M N 0.541 120.129 119.600 -0.019 0.000 2.254 1030 M HA 0.247 4.727 4.480 -0.000 0.000 0.265 1030 M C 2.000 178.300 176.300 0.000 0.000 1.066 1030 M CA 1.069 56.364 55.300 -0.008 0.000 1.123 1030 M CB -0.431 32.164 32.600 -0.007 0.000 1.388 1030 M HN 0.213 nan 8.290 nan 0.000 0.425 1031 L N -0.184 121.039 121.223 0.000 0.000 2.456 1031 L HA -0.144 4.195 4.340 -0.000 0.000 0.224 1031 L C 1.556 178.428 176.870 0.004 0.000 1.148 1031 L CA 0.904 55.747 54.840 0.005 0.000 0.825 1031 L CB -0.358 41.704 42.059 0.006 0.000 0.937 1031 L HN 0.360 nan 8.230 nan 0.000 0.450 1032 E N -1.031 119.169 120.200 0.000 0.000 2.447 1032 E HA -0.057 4.293 4.350 -0.000 0.000 0.204 1032 E C 1.042 177.643 176.600 0.001 0.000 0.977 1032 E CA -0.116 56.284 56.400 0.000 0.000 0.950 1032 E CB 0.333 30.031 29.700 -0.002 0.000 0.975 1032 E HN 0.374 nan 8.360 nan 0.000 0.496 1033 D N 1.014 121.415 120.400 0.002 0.000 2.075 1033 D HA -0.050 4.590 4.640 -0.000 0.000 0.196 1033 D C 0.648 176.952 176.300 0.006 0.000 0.985 1033 D CA 1.213 55.215 54.000 0.004 0.000 0.834 1033 D CB 0.135 40.938 40.800 0.005 0.000 0.987 1033 D HN 0.061 nan 8.370 nan 0.000 0.452 1034 L N -3.929 117.299 121.223 0.008 0.000 2.376 1034 L HA 0.637 4.977 4.340 -0.000 0.000 0.258 1034 L C 1.375 178.251 176.870 0.010 0.000 1.013 1034 L CA -1.078 53.768 54.840 0.009 0.000 0.822 1034 L CB 0.528 42.594 42.059 0.011 0.000 1.388 1034 L HN 0.003 nan 8.230 nan 0.000 0.413 1035 G N 0.193 108.999 108.800 0.010 0.000 2.574 1035 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.220 1035 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.220 1035 G C 1.008 175.916 174.900 0.014 0.000 1.173 1035 G CA 1.736 46.842 45.100 0.011 0.000 0.772 1035 G HN 0.819 nan 8.290 nan 0.000 0.585 1036 M N -0.848 118.761 119.600 0.016 0.000 2.901 1036 M HA -0.173 4.307 4.480 -0.000 0.000 0.182 1036 M C 0.131 176.445 176.300 0.024 0.000 0.641 1036 M CA 0.946 56.259 55.300 0.021 0.000 0.689 1036 M CB -2.233 30.380 32.600 0.022 0.000 2.484 1036 M HN 0.495 nan 8.290 nan 0.000 0.302 1045 V N 1.890 121.840 119.914 0.061 0.000 2.488 1045 V HA 0.400 4.520 4.120 -0.000 0.000 0.293 1045 V C -2.601 173.541 176.094 0.080 0.000 1.027 1045 V CA -1.168 61.170 62.300 0.063 0.000 0.862 1045 V CB 2.269 34.129 31.823 0.061 0.000 1.008 1045 V HN 0.483 nan 8.190 nan 0.000 0.428 1046 P HA 0.353 nan 4.420 nan 0.000 0.287 1046 P C -0.710 176.665 177.300 0.124 0.000 1.307 1046 P CA -0.121 63.032 63.100 0.089 0.000 0.777 1046 P CB 0.976 32.719 31.700 0.072 0.000 0.883 1047 L N 7.062 128.374 121.223 0.148 0.000 2.426 1047 L HA 0.271 4.611 4.340 -0.000 0.000 0.255 1047 L C -1.237 175.724 176.870 0.152 0.000 1.080 1047 L CA -1.867 53.109 54.840 0.228 0.000 0.960 1047 L CB 1.776 43.973 42.059 0.231 0.000 1.326 1047 L HN 0.185 nan 8.230 nan 0.000 0.441 1048 P HA -0.067 nan 4.420 nan 0.000 0.236 1048 P C 0.336 177.544 177.300 -0.154 0.000 1.172 1048 P CA 0.940 64.037 63.100 -0.006 0.000 0.759 1048 P CB 0.520 32.228 31.700 0.013 0.000 0.843 1049 N N -0.875 117.621 118.700 -0.340 0.000 2.516 1049 N HA 0.039 4.779 4.740 -0.000 0.000 0.197 1049 N C 0.194 175.573 175.510 -0.218 0.000 1.064 1049 N CA 0.357 53.123 53.050 -0.473 0.000 0.866 1049 N CB 0.103 37.897 38.487 -1.156 0.000 1.255 1049 N HN -0.059 nan 8.380 nan 0.000 0.447 1050 V N 4.042 123.906 119.914 -0.084 0.000 2.455 1050 V HA 0.154 4.274 4.120 -0.000 0.000 0.273 1050 V C 0.508 176.621 176.094 0.032 0.000 1.045 1050 V CA -0.971 61.339 62.300 0.017 0.000 0.976 1050 V CB 0.375 32.255 31.823 0.095 0.000 0.993 1050 V HN 0.329 nan 8.190 nan 0.000 0.475 1051 N N 5.344 124.060 118.700 0.026 0.000 2.332 1051 N HA 0.303 5.043 4.740 -0.000 0.000 0.282 1051 N C 1.035 176.600 175.510 0.092 0.000 1.288 1051 N CA 0.177 53.259 53.050 0.053 0.000 0.949 1051 N CB 0.397 38.906 38.487 0.038 0.000 1.108 1051 N HN 0.476 nan 8.380 nan 0.000 0.542 1052 A N -1.083 121.819 122.820 0.138 0.000 1.903 1052 A HA 0.290 4.610 4.320 -0.000 0.000 0.213 1052 A C 2.196 179.872 177.584 0.155 0.000 1.185 1052 A CA 1.545 53.734 52.037 0.252 0.000 0.628 1052 A CB -1.444 17.733 19.000 0.296 0.000 0.830 1052 A HN 0.825 nan 8.150 nan 0.000 0.446 1053 A N 0.516 123.395 122.820 0.098 0.000 1.865 1053 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 1053 A C 2.022 179.617 177.584 0.019 0.000 1.191 1053 A CA 1.819 53.892 52.037 0.060 0.000 0.623 1053 A CB -0.599 18.421 19.000 0.034 0.000 0.826 1053 A HN 0.391 nan 8.150 nan 0.000 0.444 1054 I N -0.256 120.320 120.570 0.009 0.000 2.179 1054 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 1054 I C 2.491 178.590 176.117 -0.029 0.000 1.088 1054 I CA 1.105 62.403 61.300 -0.003 0.000 1.357 1054 I CB -1.287 36.718 38.000 0.008 0.000 1.051 1054 I HN 0.339 nan 8.210 nan 0.000 0.409 1055 L N 0.866 122.039 121.223 -0.085 0.000 2.187 1055 L HA -0.240 4.100 4.340 -0.000 0.000 0.213 1055 L C 2.558 179.213 176.870 -0.359 0.000 1.100 1055 L CA 1.439 56.155 54.840 -0.206 0.000 0.765 1055 L CB -0.297 41.581 42.059 -0.302 0.000 0.904 1055 L HN 0.323 nan 8.230 nan 0.000 0.437 1056 K N -0.382 119.822 120.400 -0.327 0.000 2.062 1056 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 1056 K C 2.130 178.730 176.600 -0.000 0.000 1.051 1056 K CA 0.775 56.916 56.287 -0.243 0.000 0.941 1056 K CB 0.156 32.650 32.500 -0.010 0.000 0.719 1056 K HN 0.054 nan 8.250 nan 0.000 0.440 1057 K N 0.791 121.230 120.400 0.064 0.000 2.002 1057 K HA -0.090 4.230 4.320 -0.000 0.000 0.209 1057 K C 2.135 178.969 176.600 0.391 0.000 1.048 1057 K CA 1.185 57.621 56.287 0.248 0.000 0.930 1057 K CB -0.619 31.962 32.500 0.136 0.000 0.714 1057 K HN 0.050 nan 8.250 nan 0.000 0.438 1058 V N 1.734 121.773 119.914 0.209 0.000 2.380 1058 V HA -0.247 3.873 4.120 -0.000 0.000 0.251 1058 V C 2.317 178.536 176.094 0.208 0.000 1.063 1058 V CA 1.613 64.027 62.300 0.189 0.000 1.055 1058 V CB -0.414 31.449 31.823 0.067 0.000 0.657 1058 V HN 0.219 nan 8.190 nan 0.000 0.455 1059 I N -0.793 119.844 120.570 0.111 0.000 2.439 1059 I HA -0.219 3.951 4.170 -0.000 0.000 0.251 1059 I C 2.577 178.802 176.117 0.180 0.000 1.139 1059 I CA 1.313 62.676 61.300 0.105 0.000 1.438 1059 I CB -0.265 37.741 38.000 0.011 0.000 1.085 1059 I HN 0.350 nan 8.210 nan 0.000 0.427 1060 Q N 0.202 120.155 119.800 0.255 0.000 2.046 1060 Q HA -0.269 4.071 4.340 -0.000 0.000 0.200 1060 Q C 2.179 178.363 176.000 0.308 0.000 0.975 1060 Q CA 2.007 57.999 55.803 0.316 0.000 0.836 1060 Q CB -0.239 28.771 28.738 0.454 0.000 0.896 1060 Q HN 0.550 nan 8.270 nan 0.000 0.428 1061 W N 0.530 121.877 121.300 0.078 0.000 2.333 1061 W HA -0.297 4.363 4.660 -0.000 0.000 0.316 1061 W C 2.286 178.842 176.519 0.062 0.000 1.215 1061 W CA 1.731 59.017 57.345 -0.099 0.000 1.278 1061 W CB -0.568 28.727 29.460 -0.276 0.000 1.154 1061 W HN 0.249 nan 8.180 nan 0.000 0.486 1062 C N 0.005 119.553 119.300 0.413 0.000 2.425 1062 C HA -0.212 4.248 4.460 -0.000 0.000 0.277 1062 C C 2.851 177.825 174.990 -0.027 0.000 1.280 1062 C CA 2.085 61.234 59.018 0.220 0.000 1.744 1062 C CB -1.714 26.174 27.740 0.246 0.000 1.989 1062 C HN 0.591 nan 8.230 nan 0.000 0.491 1063 T N -1.971 112.582 114.554 -0.002 0.000 2.995 1063 T HA -0.202 4.148 4.350 -0.000 0.000 0.269 1063 T C 1.518 176.102 174.700 -0.193 0.000 1.091 1063 T CA 1.892 63.957 62.100 -0.058 0.000 1.128 1063 T CB -0.603 68.269 68.868 0.008 0.000 0.891 1063 T HN 0.696 nan 8.240 nan 0.000 0.492 1064 H N 1.016 119.811 119.070 -0.457 0.000 2.395 1064 H HA 0.071 4.627 4.556 -0.000 0.000 0.299 1064 H C 1.536 176.288 175.328 -0.961 0.000 1.070 1064 H CA 1.478 57.015 56.048 -0.851 0.000 1.356 1064 H CB -0.368 28.455 29.762 -1.565 0.000 1.401 1064 H HN 0.605 nan 8.280 nan 0.000 0.524 1065 H N -0.119 118.425 119.070 -0.877 0.000 2.551 1065 H HA 0.097 4.653 4.556 -0.000 0.000 0.271 1065 H C 1.905 176.951 175.328 -0.471 0.000 0.984 1065 H CA 0.357 55.927 56.048 -0.797 0.000 1.164 1065 H CB 0.327 29.526 29.762 -0.939 0.000 1.437 1065 H HN 0.483 nan 8.280 nan 0.000 0.550 1066 K N 0.347 120.578 120.400 -0.281 0.000 2.059 1066 K HA -0.169 4.151 4.320 -0.000 0.000 0.212 1066 K C 0.149 176.660 176.600 -0.149 0.000 1.050 1066 K CA 1.890 58.081 56.287 -0.161 0.000 0.927 1066 K CB 0.012 32.435 32.500 -0.128 0.000 0.714 1066 K HN 0.132 nan 8.250 nan 0.000 0.447 1067 D N 1.457 121.741 120.400 -0.193 0.000 3.134 1067 D HA 0.039 4.679 4.640 -0.000 0.000 0.248 1067 D C -0.417 175.791 176.300 -0.153 0.000 1.273 1067 D CA 0.416 54.324 54.000 -0.154 0.000 0.904 1067 D CB 0.781 41.489 40.800 -0.153 0.000 1.089 1067 D HN 0.600 nan 8.370 nan 0.000 0.478 1068 D N -3.031 117.290 120.400 -0.132 0.000 1.756 1068 D HA -0.012 4.628 4.640 -0.000 0.000 0.648 1068 D C -1.626 174.631 176.300 -0.072 0.000 0.769 1068 D CA -0.130 53.806 54.000 -0.108 0.000 1.133 1068 D CB -1.021 39.697 40.800 -0.137 0.000 1.444 1068 D HN -0.014 nan 8.370 nan 0.000 0.482 1079 G N 0.900 109.698 108.800 -0.003 0.000 2.157 1079 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.248 1079 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.248 1079 G C 1.567 176.470 174.900 0.005 0.000 0.979 1079 G CA 1.087 46.187 45.100 0.000 0.000 0.650 1079 G HN 1.445 nan 8.290 nan 0.000 0.529 1080 S N 0.027 115.732 115.700 0.009 0.000 2.557 1080 S HA 0.230 4.700 4.470 -0.000 0.000 0.225 1080 S C 2.568 177.177 174.600 0.015 0.000 1.092 1080 S CA 2.617 60.828 58.200 0.018 0.000 1.310 1080 S CB -0.952 62.264 63.200 0.027 0.000 1.147 1080 S HN 2.409 nan 8.310 nan 0.000 0.402 1081 G N 0.317 109.125 108.800 0.013 0.000 2.574 1081 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.301 1081 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.301 1081 G C 0.584 175.492 174.900 0.013 0.000 1.166 1081 G CA 1.184 46.289 45.100 0.008 0.000 0.971 1081 G HN 1.335 nan 8.290 nan 0.000 0.542 1082 T N -0.907 113.653 114.554 0.010 0.000 3.341 1082 T HA 0.486 4.836 4.350 -0.000 0.000 0.234 1082 T C -0.103 174.608 174.700 0.017 0.000 0.890 1082 T CA 0.681 62.788 62.100 0.011 0.000 0.952 1082 T CB 0.355 69.225 68.868 0.004 0.000 1.146 1082 T HN 0.541 nan 8.240 nan 0.000 0.591 1083 D N 1.511 121.925 120.400 0.024 0.000 2.193 1083 D HA 0.218 4.858 4.640 -0.000 0.000 0.249 1083 D C -0.337 175.987 176.300 0.040 0.000 1.034 1083 D CA -0.458 53.559 54.000 0.029 0.000 0.902 1083 D CB 1.427 42.244 40.800 0.029 0.000 1.182 1083 D HN 0.248 nan 8.370 nan 0.000 0.436 1084 D N 1.739 122.164 120.400 0.041 0.000 2.571 1084 D HA -0.005 4.635 4.640 -0.000 0.000 0.231 1084 D C 0.560 176.902 176.300 0.071 0.000 1.133 1084 D CA 0.429 54.459 54.000 0.050 0.000 0.862 1084 D CB 0.602 41.430 40.800 0.047 0.000 1.179 1084 D HN 0.325 nan 8.370 nan 0.000 0.474 1085 I N 3.850 124.468 120.570 0.080 0.000 2.683 1085 I HA -0.018 4.152 4.170 -0.000 0.000 0.286 1085 I C -1.809 174.388 176.117 0.133 0.000 1.175 1085 I CA -1.294 60.075 61.300 0.115 0.000 1.429 1085 I CB 0.006 38.075 38.000 0.115 0.000 1.371 1085 I HN 0.059 nan 8.210 nan 0.000 0.569 1086 P HA 0.009 nan 4.420 nan 0.000 0.274 1086 P C 1.033 178.456 177.300 0.205 0.000 1.231 1086 P CA -0.450 62.760 63.100 0.184 0.000 0.790 1086 P CB 0.686 32.524 31.700 0.230 0.000 0.951 1087 V N -0.820 119.198 119.914 0.173 0.000 2.317 1087 V HA -0.261 3.859 4.120 -0.000 0.000 0.251 1087 V C 1.848 178.061 176.094 0.197 0.000 1.065 1087 V CA 1.622 64.014 62.300 0.154 0.000 1.049 1087 V CB -1.981 29.917 31.823 0.124 0.000 0.651 1087 V HN 0.607 nan 8.190 nan 0.000 0.450 1088 W N 1.549 122.875 121.300 0.043 0.000 2.379 1088 W HA -0.074 4.586 4.660 -0.000 0.000 0.307 1088 W C 2.274 178.836 176.519 0.072 0.000 1.200 1088 W CA 1.772 59.113 57.345 -0.007 0.000 1.297 1088 W CB -0.098 29.281 29.460 -0.135 0.000 1.140 1088 W HN 0.246 nan 8.180 nan 0.000 0.507 1089 D N -0.108 120.627 120.400 0.558 0.000 2.144 1089 D HA -0.242 4.398 4.640 -0.000 0.000 0.199 1089 D C 1.994 178.460 176.300 0.276 0.000 0.984 1089 D CA 1.612 55.923 54.000 0.519 0.000 0.834 1089 D CB -0.580 40.566 40.800 0.578 0.000 0.955 1089 D HN 0.447 nan 8.370 nan 0.000 0.465 1090 Q N 0.423 120.337 119.800 0.189 0.000 2.045 1090 Q HA -0.177 4.163 4.340 -0.000 0.000 0.206 1090 Q C 2.126 178.139 176.000 0.022 0.000 0.991 1090 Q CA 1.030 56.892 55.803 0.098 0.000 0.851 1090 Q CB 0.023 28.806 28.738 0.076 0.000 0.911 1090 Q HN 0.271 nan 8.270 nan 0.000 0.418 1091 E N 0.441 120.617 120.200 -0.041 0.000 2.012 1091 E HA -0.192 4.158 4.350 -0.000 0.000 0.197 1091 E C 1.740 178.234 176.600 -0.177 0.000 1.007 1091 E CA 0.847 57.165 56.400 -0.136 0.000 0.816 1091 E CB -0.607 28.959 29.700 -0.223 0.000 0.762 1091 E HN 0.284 nan 8.360 nan 0.000 0.451 1092 F N 1.441 121.116 119.950 -0.459 0.000 2.106 1092 F HA -0.250 4.277 4.527 -0.000 0.000 0.299 1092 F C 2.070 177.760 175.800 -0.183 0.000 1.082 1092 F CA 1.486 59.220 58.000 -0.444 0.000 1.244 1092 F CB -0.145 38.549 39.000 -0.510 0.000 0.997 1092 F HN -0.037 nan 8.300 nan 0.000 0.486 1093 L N -0.279 120.941 121.223 -0.004 0.000 2.591 1093 L HA 0.017 4.357 4.340 -0.000 0.000 0.228 1093 L C 0.603 177.401 176.870 -0.121 0.000 1.133 1093 L CA 0.185 54.990 54.840 -0.059 0.000 0.880 1093 L CB -0.456 41.645 42.059 0.070 0.000 1.033 1093 L HN -0.100 nan 8.230 nan 0.000 0.450 1094 K N 1.115 121.436 120.400 -0.131 0.000 2.054 1094 K HA 0.234 4.554 4.320 -0.000 0.000 0.242 1094 K C -0.508 175.998 176.600 -0.157 0.000 1.157 1094 K CA -0.075 56.139 56.287 -0.122 0.000 1.079 1094 K CB 0.390 32.828 32.500 -0.102 0.000 1.331 1094 K HN -0.054 nan 8.250 nan 0.000 0.317 1095 V N 1.252 121.073 119.914 -0.156 0.000 3.164 1095 V HA 0.179 4.299 4.120 -0.000 0.000 0.313 1095 V C -0.761 175.259 176.094 -0.123 0.000 1.188 1095 V CA -1.044 61.160 62.300 -0.160 0.000 1.058 1095 V CB 2.396 34.096 31.823 -0.204 0.000 1.110 1095 V HN 0.496 nan 8.190 nan 0.000 0.453 1096 D N 0.945 121.283 120.400 -0.104 0.000 2.382 1096 D HA 0.140 4.780 4.640 -0.000 0.000 0.245 1096 D C 0.767 177.021 176.300 -0.077 0.000 1.120 1096 D CA 0.329 54.283 54.000 -0.078 0.000 0.890 1096 D CB 1.047 41.815 40.800 -0.054 0.000 1.201 1096 D HN 0.594 nan 8.370 nan 0.000 0.433 1097 Q N 1.849 121.608 119.800 -0.068 0.000 2.045 1097 Q HA -0.184 4.156 4.340 -0.000 0.000 0.206 1097 Q C 1.924 177.955 176.000 0.052 0.000 0.991 1097 Q CA 2.102 57.868 55.803 -0.062 0.000 0.851 1097 Q CB -0.352 28.360 28.738 -0.043 0.000 0.911 1097 Q HN 0.711 nan 8.270 nan 0.000 0.418 1098 G N -0.776 108.087 108.800 0.105 0.000 2.450 1098 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.220 1098 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.220 1098 G C 1.340 176.306 174.900 0.109 0.000 1.130 1098 G CA 1.303 46.504 45.100 0.168 0.000 0.760 1098 G HN 0.391 nan 8.290 nan 0.000 0.557 1099 T N 0.689 115.253 114.554 0.017 0.000 2.821 1099 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 1099 T C 2.238 176.909 174.700 -0.049 0.000 1.046 1099 T CA 1.046 63.133 62.100 -0.022 0.000 1.139 1099 T CB -0.155 68.674 68.868 -0.065 0.000 0.871 1099 T HN 0.169 nan 8.240 nan 0.000 0.454 1100 L N 0.558 121.714 121.223 -0.112 0.000 1.989 1100 L HA -0.006 4.334 4.340 -0.000 0.000 0.211 1100 L C 1.883 178.631 176.870 -0.205 0.000 1.071 1100 L CA 1.872 56.587 54.840 -0.208 0.000 0.749 1100 L CB -0.788 41.068 42.059 -0.339 0.000 0.890 1100 L HN 0.170 nan 8.230 nan 0.000 0.431 1101 F N 0.315 120.268 119.950 0.006 0.000 2.216 1101 F HA -0.150 4.377 4.527 -0.000 0.000 0.300 1101 F C 2.479 178.281 175.800 0.003 0.000 1.085 1101 F CA 1.502 59.513 58.000 0.017 0.000 1.326 1101 F CB -0.642 38.377 39.000 0.031 0.000 1.027 1101 F HN 0.218 nan 8.300 nan 0.000 0.497 1102 E N 0.240 120.528 120.200 0.146 0.000 2.110 1102 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 1102 E C 2.276 178.902 176.600 0.044 0.000 0.988 1102 E CA 1.064 57.512 56.400 0.080 0.000 0.804 1102 E CB -0.329 29.399 29.700 0.046 0.000 0.745 1102 E HN 0.408 nan 8.360 nan 0.000 0.458 1103 L N 0.667 121.897 121.223 0.012 0.000 2.056 1103 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 1103 L C 2.426 179.291 176.870 -0.009 0.000 1.078 1103 L CA 0.864 55.700 54.840 -0.005 0.000 0.749 1103 L CB -0.329 41.717 42.059 -0.022 0.000 0.901 1103 L HN 0.159 nan 8.230 nan 0.000 0.433 1104 I N -0.239 120.333 120.570 0.003 0.000 2.315 1104 I HA -0.334 3.836 4.170 -0.000 0.000 0.251 1104 I C 2.307 178.454 176.117 0.049 0.000 1.125 1104 I CA 1.461 62.774 61.300 0.023 0.000 1.392 1104 I CB -0.198 37.847 38.000 0.076 0.000 1.065 1104 I HN 0.277 nan 8.210 nan 0.000 0.424 1105 L N -0.007 121.258 121.223 0.070 0.000 2.131 1105 L HA -0.058 4.282 4.340 -0.000 0.000 0.206 1105 L C 2.824 179.746 176.870 0.086 0.000 1.087 1105 L CA 0.931 55.814 54.840 0.072 0.000 0.767 1105 L CB -0.618 41.476 42.059 0.059 0.000 0.917 1105 L HN 0.172 nan 8.230 nan 0.000 0.441 1106 A N 0.354 123.216 122.820 0.070 0.000 1.902 1106 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 1106 A C 2.549 180.178 177.584 0.075 0.000 1.181 1106 A CA 1.729 53.828 52.037 0.104 0.000 0.623 1106 A CB -0.725 18.314 19.000 0.064 0.000 0.818 1106 A HN 0.371 nan 8.150 nan 0.000 0.443 1107 A N 0.070 122.890 122.820 -0.000 0.000 1.883 1107 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 1107 A C 2.063 179.636 177.584 -0.017 0.000 1.186 1107 A CA 1.894 53.896 52.037 -0.058 0.000 0.624 1107 A CB -0.861 18.066 19.000 -0.121 0.000 0.822 1107 A HN 0.727 nan 8.150 nan 0.000 0.444 1108 N N -2.296 116.418 118.700 0.023 0.000 2.188 1108 N HA -0.195 4.545 4.740 -0.000 0.000 0.184 1108 N C 1.786 177.343 175.510 0.078 0.000 1.018 1108 N CA 1.487 54.560 53.050 0.039 0.000 0.858 1108 N CB -0.204 38.315 38.487 0.054 0.000 0.989 1108 N HN 0.578 nan 8.380 nan 0.000 0.426 1109 Y N 1.409 121.702 120.300 -0.012 0.000 2.220 1109 Y HA 0.042 4.592 4.550 -0.000 0.000 0.291 1109 Y C 1.726 177.623 175.900 -0.005 0.000 1.129 1109 Y CA 1.168 59.265 58.100 -0.005 0.000 1.161 1109 Y CB -0.214 38.246 38.460 0.001 0.000 0.997 1109 Y HN 0.018 nan 8.280 nan 0.000 0.522 1110 L N 0.250 121.401 121.223 -0.120 0.000 2.591 1110 L HA 0.027 4.367 4.340 -0.000 0.000 0.228 1110 L C 0.287 177.076 176.870 -0.135 0.000 1.133 1110 L CA 0.742 55.463 54.840 -0.199 0.000 0.880 1110 L CB -0.444 41.578 42.059 -0.061 0.000 1.033 1110 L HN 0.104 nan 8.230 nan 0.000 0.450 1111 D N 2.028 122.370 120.400 -0.095 0.000 2.904 1111 D HA -0.233 4.407 4.640 -0.000 0.000 0.231 1111 D C -0.379 175.888 176.300 -0.056 0.000 1.185 1111 D CA 0.625 54.584 54.000 -0.067 0.000 0.783 1111 D CB -0.749 40.009 40.800 -0.070 0.000 0.961 1111 D HN 0.276 nan 8.370 nan 0.000 0.409 1112 I N 2.644 123.175 120.570 -0.065 0.000 2.388 1112 I HA 0.100 4.270 4.170 -0.000 0.000 0.281 1112 I C 1.690 177.747 176.117 -0.100 0.000 1.046 1112 I CA -0.804 60.455 61.300 -0.068 0.000 1.187 1112 I CB 1.357 39.300 38.000 -0.094 0.000 1.351 1112 I HN 0.025 nan 8.210 nan 0.000 0.472 1113 K N 4.208 124.578 120.400 -0.050 0.000 2.063 1113 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 1113 K C 1.878 178.439 176.600 -0.065 0.000 1.048 1113 K CA 1.911 58.169 56.287 -0.047 0.000 0.928 1113 K CB -0.000 32.489 32.500 -0.018 0.000 0.713 1113 K HN 0.815 nan 8.250 nan 0.000 0.442 1114 G N 1.436 110.220 108.800 -0.027 0.000 2.422 1114 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 1114 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 1114 G C 1.474 176.244 174.900 -0.217 0.000 1.146 1114 G CA 0.361 45.482 45.100 0.035 0.000 0.769 1114 G HN 0.281 nan 8.290 nan 0.000 0.547 1115 L N -0.483 120.323 121.223 -0.696 0.000 2.179 1115 L HA 0.120 4.460 4.340 -0.000 0.000 0.208 1115 L C 2.629 179.249 176.870 -0.416 0.000 1.096 1115 L CA 0.451 54.691 54.840 -1.000 0.000 0.779 1115 L CB -0.084 41.286 42.059 -1.148 0.000 0.922 1115 L HN 0.227 nan 8.230 nan 0.000 0.443 1116 L N 0.000 121.070 121.223 -0.255 0.000 2.027 1116 L HA -0.214 4.126 4.340 -0.000 0.000 0.206 1116 L C 2.085 178.904 176.870 -0.085 0.000 1.074 1116 L CA 1.813 56.575 54.840 -0.130 0.000 0.745 1116 L CB -0.714 41.294 42.059 -0.084 0.000 0.898 1116 L HN 0.212 nan 8.230 nan 0.000 0.433 1117 D N -1.007 119.351 120.400 -0.070 0.000 2.106 1117 D HA -0.209 4.431 4.640 -0.000 0.000 0.191 1117 D C 2.290 178.584 176.300 -0.010 0.000 0.997 1117 D CA 1.725 55.709 54.000 -0.026 0.000 0.834 1117 D CB -0.324 40.474 40.800 -0.003 0.000 0.956 1117 D HN 0.261 nan 8.370 nan 0.000 0.448 1118 V N 0.746 120.654 119.914 -0.009 0.000 2.719 1118 V HA -0.141 3.979 4.120 -0.000 0.000 0.252 1118 V C 2.383 178.490 176.094 0.022 0.000 1.065 1118 V CA 2.062 64.391 62.300 0.049 0.000 1.086 1118 V CB -0.289 31.628 31.823 0.156 0.000 0.700 1118 V HN 0.380 nan 8.190 nan 0.000 0.467 1119 T N -3.595 110.938 114.554 -0.035 0.000 2.809 1119 T HA -0.187 4.163 4.350 -0.000 0.000 0.260 1119 T C 1.951 176.624 174.700 -0.045 0.000 1.039 1119 T CA 1.524 63.596 62.100 -0.048 0.000 1.141 1119 T CB -0.982 67.836 68.868 -0.083 0.000 0.869 1119 T HN 0.469 nan 8.240 nan 0.000 0.437 1120 C N 1.489 120.770 119.300 -0.031 0.000 2.425 1120 C HA 0.105 4.565 4.460 -0.000 0.000 0.277 1120 C C 2.853 177.843 174.990 0.001 0.000 1.280 1120 C CA 0.735 59.747 59.018 -0.009 0.000 1.744 1120 C CB -0.938 26.801 27.740 -0.003 0.000 1.989 1120 C HN 0.640 nan 8.230 nan 0.000 0.491 1121 K N 0.896 121.299 120.400 0.005 0.000 2.097 1121 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 1121 K C 1.967 178.579 176.600 0.021 0.000 1.049 1121 K CA 1.955 58.252 56.287 0.015 0.000 0.933 1121 K CB -0.170 32.345 32.500 0.024 0.000 0.717 1121 K HN 0.674 nan 8.250 nan 0.000 0.442 1122 T N -1.237 113.327 114.554 0.016 0.000 2.867 1122 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 1122 T C 1.931 176.639 174.700 0.015 0.000 1.057 1122 T CA 1.173 63.281 62.100 0.013 0.000 1.136 1122 T CB -0.390 68.477 68.868 -0.001 0.000 0.874 1122 T HN -0.036 nan 8.240 nan 0.000 0.466 1123 V N 2.146 122.065 119.914 0.009 0.000 2.358 1123 V HA -0.053 4.067 4.120 -0.000 0.000 0.246 1123 V C 3.210 179.375 176.094 0.119 0.000 1.047 1123 V CA 1.438 63.785 62.300 0.078 0.000 1.035 1123 V CB -1.449 30.412 31.823 0.062 0.000 0.658 1123 V HN 0.628 nan 8.190 nan 0.000 0.452 1124 A N 0.714 123.567 122.820 0.055 0.000 1.908 1124 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 1124 A C 2.016 179.628 177.584 0.047 0.000 1.181 1124 A CA 2.207 54.264 52.037 0.034 0.000 0.627 1124 A CB -0.717 18.290 19.000 0.011 0.000 0.818 1124 A HN 0.587 nan 8.150 nan 0.000 0.445 1125 N N -0.740 117.989 118.700 0.048 0.000 2.453 1125 N HA -0.044 4.696 4.740 -0.000 0.000 0.183 1125 N C 1.590 177.138 175.510 0.065 0.000 1.041 1125 N CA 1.225 54.303 53.050 0.046 0.000 0.900 1125 N CB -0.376 38.132 38.487 0.036 0.000 0.961 1125 N HN 0.597 nan 8.380 nan 0.000 0.443 1126 M N -0.074 119.589 119.600 0.104 0.000 2.193 1126 M HA 0.054 4.534 4.480 -0.000 0.000 0.265 1126 M C 1.767 178.177 176.300 0.184 0.000 1.071 1126 M CA 1.050 56.434 55.300 0.141 0.000 1.140 1126 M CB -0.082 32.629 32.600 0.185 0.000 1.369 1126 M HN 0.005 nan 8.290 nan 0.000 0.423 1127 I N -0.247 120.436 120.570 0.189 0.000 2.493 1127 I HA -0.171 3.999 4.170 -0.000 0.000 0.254 1127 I C 0.583 176.741 176.117 0.067 0.000 1.160 1127 I CA 0.698 62.072 61.300 0.123 0.000 1.445 1127 I CB -0.450 37.556 38.000 0.010 0.000 1.086 1127 I HN 0.157 nan 8.210 nan 0.000 0.433 1128 K N 1.706 122.137 120.400 0.051 0.000 2.451 1128 K HA 0.204 4.524 4.320 -0.000 0.000 0.280 1128 K C 0.896 177.517 176.600 0.036 0.000 1.020 1128 K CA 0.732 57.037 56.287 0.029 0.000 1.008 1128 K CB 0.313 32.825 32.500 0.021 0.000 0.917 1128 K HN 0.363 nan 8.250 nan 0.000 0.478 1129 G N 2.537 111.354 108.800 0.028 0.000 2.225 1129 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.264 1129 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.264 1129 G C -0.337 174.587 174.900 0.039 0.000 1.060 1129 G CA 0.092 45.210 45.100 0.031 0.000 0.833 1129 G HN 0.527 nan 8.290 nan 0.000 0.498 1130 K N -1.568 118.859 120.400 0.045 0.000 2.346 1130 K HA 0.655 4.975 4.320 -0.000 0.000 0.238 1130 K C 1.151 177.780 176.600 0.048 0.000 1.039 1130 K CA -0.337 55.983 56.287 0.055 0.000 0.861 1130 K CB 1.202 33.751 32.500 0.081 0.000 1.278 1130 K HN -0.003 nan 8.250 nan 0.000 0.460 1131 T N 1.052 115.637 114.554 0.053 0.000 2.978 1131 T HA -0.019 4.331 4.350 -0.000 0.000 0.262 1131 T C -0.921 173.805 174.700 0.044 0.000 1.063 1131 T CA 0.529 62.657 62.100 0.046 0.000 1.140 1131 T CB -0.544 68.353 68.868 0.049 0.000 0.886 1131 T HN 0.536 nan 8.240 nan 0.000 0.470 1132 P HA -0.011 nan 4.420 nan 0.000 0.208 1132 P C 0.968 178.316 177.300 0.080 0.000 1.200 1132 P CA 1.044 64.185 63.100 0.068 0.000 0.924 1132 P CB -0.227 31.517 31.700 0.074 0.000 0.774 1133 E N -0.517 119.737 120.200 0.091 0.000 3.578 1133 E HA -0.346 4.004 4.350 -0.000 0.000 0.244 1133 E C 1.596 178.240 176.600 0.073 0.000 0.965 1133 E CA 2.175 58.625 56.400 0.083 0.000 1.198 1133 E CB -0.627 29.114 29.700 0.069 0.000 1.408 1133 E HN 0.586 nan 8.360 nan 0.000 0.352 1134 E N -0.074 120.172 120.200 0.075 0.000 2.035 1134 E HA -0.005 4.345 4.350 -0.000 0.000 0.191 1134 E C 2.146 178.818 176.600 0.121 0.000 0.966 1134 E CA 0.773 57.221 56.400 0.079 0.000 0.823 1134 E CB -0.094 29.647 29.700 0.067 0.000 0.791 1134 E HN 0.208 nan 8.360 nan 0.000 0.459 1135 I N 1.556 122.209 120.570 0.138 0.000 2.290 1135 I HA -0.367 3.803 4.170 -0.000 0.000 0.253 1135 I C 2.432 178.688 176.117 0.231 0.000 1.112 1135 I CA 1.119 62.541 61.300 0.203 0.000 1.377 1135 I CB -0.417 37.648 38.000 0.110 0.000 1.060 1135 I HN 0.115 nan 8.210 nan 0.000 0.428 1136 R N 1.059 121.649 120.500 0.151 0.000 2.057 1136 R HA -0.107 4.233 4.340 -0.000 0.000 0.229 1136 R C 2.283 178.657 176.300 0.123 0.000 1.136 1136 R CA 1.279 57.458 56.100 0.130 0.000 0.952 1136 R CB -0.533 29.827 30.300 0.099 0.000 0.848 1136 R HN 0.372 nan 8.270 nan 0.000 0.430 1137 K N 0.135 120.590 120.400 0.092 0.000 1.991 1137 K HA -0.108 4.212 4.320 -0.000 0.000 0.212 1137 K C 2.201 178.831 176.600 0.050 0.000 1.049 1137 K CA 2.177 58.499 56.287 0.057 0.000 0.932 1137 K CB -0.439 32.083 32.500 0.036 0.000 0.717 1137 K HN 0.119 nan 8.250 nan 0.000 0.441 1138 T N 0.327 114.917 114.554 0.059 0.000 2.721 1138 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 1138 T C 1.025 175.604 174.700 -0.201 0.000 1.038 1138 T CA 1.547 63.604 62.100 -0.072 0.000 1.145 1138 T CB -0.198 68.645 68.868 -0.042 0.000 0.858 1138 T HN 0.124 nan 8.240 nan 0.000 0.459 1139 F N 0.247 120.226 119.950 0.048 0.000 2.683 1139 F HA 0.400 4.927 4.527 -0.000 0.000 0.306 1139 F C 0.373 176.177 175.800 0.007 0.000 1.102 1139 F CA -1.122 56.907 58.000 0.048 0.000 1.244 1139 F CB -0.351 38.682 39.000 0.055 0.000 1.029 1139 F HN -0.112 nan 8.300 nan 0.000 0.545 1140 N N 2.219 121.001 118.700 0.136 0.000 2.607 1140 N HA -0.191 4.549 4.740 -0.000 0.000 0.285 1140 N C -1.338 174.215 175.510 0.072 0.000 1.151 1140 N CA 0.632 53.726 53.050 0.074 0.000 0.749 1140 N CB -0.952 37.556 38.487 0.034 0.000 0.923 1140 N HN 0.221 nan 8.380 nan 0.000 0.552 1141 I N -1.933 118.681 120.570 0.075 0.000 2.530 1141 I HA 0.430 4.600 4.170 -0.000 0.000 0.297 1141 I C 0.487 176.620 176.117 0.026 0.000 1.011 1141 I CA -1.285 60.043 61.300 0.046 0.000 1.107 1141 I CB 1.649 39.681 38.000 0.052 0.000 1.285 1141 I HN 0.108 nan 8.210 nan 0.000 0.436 1142 K N 4.339 124.744 120.400 0.008 0.000 2.338 1142 K HA 0.108 4.428 4.320 -0.000 0.000 0.290 1142 K C 1.228 177.816 176.600 -0.021 0.000 1.069 1142 K CA -0.128 56.152 56.287 -0.012 0.000 0.941 1142 K CB 0.283 32.772 32.500 -0.018 0.000 1.023 1142 K HN 0.770 nan 8.250 nan 0.000 0.477 1143 N N 3.821 122.483 118.700 -0.063 0.000 2.112 1143 N HA -0.349 4.391 4.740 -0.000 0.000 0.200 1143 N C 0.503 175.891 175.510 -0.204 0.000 1.011 1143 N CA 2.423 55.375 53.050 -0.164 0.000 0.891 1143 N CB -0.140 38.172 38.487 -0.292 0.000 1.060 1143 N HN 0.911 nan 8.380 nan 0.000 0.478 1144 D N -0.769 119.531 120.400 -0.168 0.000 2.988 1144 D HA -0.260 4.380 4.640 -0.000 0.000 0.207 1144 D C -0.335 175.958 176.300 -0.013 0.000 1.148 1144 D CA 1.104 55.054 54.000 -0.083 0.000 0.950 1144 D CB -1.707 39.101 40.800 0.012 0.000 1.068 1144 D HN 0.543 nan 8.370 nan 0.000 0.375 1145 F N 1.067 121.019 119.950 0.002 0.000 2.438 1145 F HA 0.462 4.989 4.527 -0.000 0.000 0.360 1145 F C 1.119 176.921 175.800 0.003 0.000 1.118 1145 F CA -0.402 57.600 58.000 0.003 0.000 1.164 1145 F CB -0.057 38.946 39.000 0.005 0.000 1.131 1145 F HN -0.120 nan 8.300 nan 0.000 0.527 1146 T N 0.717 115.334 114.554 0.105 0.000 2.663 1146 T HA 0.048 4.398 4.350 -0.000 0.000 0.325 1146 T C 1.014 175.790 174.700 0.127 0.000 1.059 1146 T CA 0.202 62.334 62.100 0.053 0.000 1.039 1146 T CB 0.497 69.391 68.868 0.043 0.000 0.996 1146 T HN 0.824 nan 8.240 nan 0.000 0.539 1147 E N 1.332 121.577 120.200 0.074 0.000 2.103 1147 E HA -0.308 4.042 4.350 -0.000 0.000 0.229 1147 E C 1.994 178.675 176.600 0.134 0.000 1.061 1147 E CA 2.345 58.801 56.400 0.093 0.000 0.916 1147 E CB -0.285 29.445 29.700 0.051 0.000 0.806 1147 E HN 0.929 nan 8.360 nan 0.000 0.489 1148 E N 0.979 121.235 120.200 0.093 0.000 2.274 1148 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 1148 E C 1.626 178.273 176.600 0.078 0.000 0.996 1148 E CA 0.693 57.137 56.400 0.073 0.000 0.840 1148 E CB -0.267 29.459 29.700 0.043 0.000 0.772 1148 E HN 0.260 nan 8.360 nan 0.000 0.491 1149 E N 1.693 121.968 120.200 0.125 0.000 2.147 1149 E HA -0.267 4.083 4.350 -0.000 0.000 0.199 1149 E C 1.832 178.430 176.600 -0.003 0.000 1.005 1149 E CA 1.643 58.108 56.400 0.109 0.000 0.810 1149 E CB -0.226 29.597 29.700 0.205 0.000 0.736 1149 E HN 0.766 nan 8.360 nan 0.000 0.460 1150 E N 1.427 121.606 120.200 -0.034 0.000 2.007 1150 E HA -0.237 4.113 4.350 -0.000 0.000 0.203 1150 E C 2.246 178.694 176.600 -0.254 0.000 1.020 1150 E CA 1.461 57.597 56.400 -0.439 0.000 0.845 1150 E CB -0.563 28.971 29.700 -0.276 0.000 0.779 1150 E HN 0.115 nan 8.360 nan 0.000 0.466 1151 A N 1.204 123.956 122.820 -0.114 0.000 1.915 1151 A HA -0.355 3.965 4.320 -0.000 0.000 0.220 1151 A C 2.305 179.844 177.584 -0.076 0.000 1.198 1151 A CA 2.474 54.465 52.037 -0.077 0.000 0.647 1151 A CB -1.044 17.937 19.000 -0.033 0.000 0.825 1151 A HN 0.522 nan 8.150 nan 0.000 0.456 1152 Q N -0.605 119.158 119.800 -0.061 0.000 2.181 1152 Q HA -0.146 4.194 4.340 -0.000 0.000 0.205 1152 Q C 2.014 177.979 176.000 -0.059 0.000 0.980 1152 Q CA 2.244 58.020 55.803 -0.045 0.000 0.862 1152 Q CB -0.273 28.451 28.738 -0.025 0.000 0.905 1152 Q HN 0.784 nan 8.270 nan 0.000 0.429 1153 V N -3.183 116.671 119.914 -0.100 0.000 2.725 1153 V HA 0.005 4.125 4.120 -0.000 0.000 0.247 1153 V C 1.919 177.952 176.094 -0.103 0.000 1.058 1153 V CA 0.963 63.203 62.300 -0.100 0.000 1.080 1153 V CB -0.381 31.362 31.823 -0.134 0.000 0.713 1153 V HN 0.157 nan 8.190 nan 0.000 0.465 1154 R N 0.747 121.164 120.500 -0.139 0.000 2.092 1154 R HA -0.028 4.312 4.340 -0.000 0.000 0.231 1154 R C 2.502 178.769 176.300 -0.056 0.000 1.119 1154 R CA 1.783 57.818 56.100 -0.108 0.000 0.970 1154 R CB -0.334 29.886 30.300 -0.133 0.000 0.864 1154 R HN 0.581 nan 8.270 nan 0.000 0.440 1155 K N 0.780 121.151 120.400 -0.049 0.000 2.103 1155 K HA -0.172 4.148 4.320 -0.000 0.000 0.204 1155 K C 1.874 178.461 176.600 -0.022 0.000 1.052 1155 K CA 1.395 57.664 56.287 -0.031 0.000 0.945 1155 K CB 0.165 32.647 32.500 -0.029 0.000 0.722 1155 K HN -0.093 nan 8.250 nan 0.000 0.443 1156 E N 1.086 121.272 120.200 -0.023 0.000 2.204 1156 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 1156 E C 0.040 176.649 176.600 0.015 0.000 0.990 1156 E CA 1.188 57.583 56.400 -0.009 0.000 0.821 1156 E CB 0.040 29.732 29.700 -0.012 0.000 0.750 1156 E HN 0.257 nan 8.360 nan 0.000 0.477 1157 N N 0.786 119.493 118.700 0.012 0.000 2.546 1157 N HA 0.064 4.804 4.740 -0.000 0.000 0.286 1157 N C -0.844 174.706 175.510 0.066 0.000 1.259 1157 N CA -0.039 53.039 53.050 0.046 0.000 0.939 1157 N CB 0.852 39.348 38.487 0.014 0.000 1.243 1157 N HN -0.008 nan 8.380 nan 0.000 0.511 1158 Q N 0.662 120.498 119.800 0.061 0.000 2.563 1158 Q HA 0.084 4.424 4.340 -0.000 0.000 0.232 1158 Q C -1.080 174.976 176.000 0.094 0.000 1.106 1158 Q CA -0.414 55.427 55.803 0.062 0.000 0.913 1158 Q CB 0.245 28.991 28.738 0.014 0.000 1.175 1158 Q HN 0.423 nan 8.270 nan 0.000 0.540 1159 W N 5.255 126.546 121.300 -0.015 0.000 2.485 1159 W HA 0.109 4.769 4.660 -0.000 0.000 0.315 1159 W C -0.310 176.204 176.519 -0.008 0.000 1.304 1159 W CA -0.646 56.692 57.345 -0.011 0.000 1.345 1159 W CB 0.496 29.950 29.460 -0.010 0.000 1.368 1159 W HN 0.492 nan 8.180 nan 0.000 0.497 1160 C N 0.000 119.075 119.300 -0.375 0.000 2.653 1160 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 1160 C CA 0.000 58.874 59.018 -0.240 0.000 1.963 1160 C CB 0.000 27.542 27.740 -0.330 0.000 2.134 1160 C HN 0.000 nan 8.230 nan 0.000 0.568