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 2ass_1_A DATA FIRST_RESID 1002 DATA SEQUENCE ASIKLQSSDG EIFEVDVEIA KQSVTIKTML EDLGMDPVPL PNVNAAILKK DATA SEQUENCE VIQWCTHHKD DPPXXXXXXX XXXXXXXXXR 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 0.000 177.588 177.584 0.006 0.000 1.274 1002 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1002 A CB 0.000 19.001 19.000 0.002 0.000 0.831 1003 S N -0.146 115.560 115.700 0.010 0.000 2.537 1003 S HA 0.744 5.215 4.470 0.000 0.000 0.270 1003 S C -1.895 172.716 174.600 0.019 0.000 1.142 1003 S CA -0.329 57.881 58.200 0.016 0.000 0.870 1003 S CB 1.158 64.370 63.200 0.019 0.000 1.112 1003 S HN 0.500 nan 8.310 nan 0.000 0.466 1004 I N 2.486 123.072 120.570 0.026 0.000 2.969 1004 I HA 0.543 4.713 4.170 0.000 0.000 0.307 1004 I C -0.880 175.264 176.117 0.045 0.000 1.149 1004 I CA -0.889 60.428 61.300 0.029 0.000 1.008 1004 I CB 2.486 40.498 38.000 0.022 0.000 1.232 1004 I HN 0.708 nan 8.210 nan 0.000 0.435 1005 K N 4.978 125.407 120.400 0.049 0.000 2.292 1005 K HA 0.686 5.006 4.320 0.000 0.000 0.257 1005 K C -1.348 175.299 176.600 0.080 0.000 0.940 1005 K CA -0.647 55.683 56.287 0.072 0.000 0.811 1005 K CB 2.430 34.967 32.500 0.061 0.000 1.120 1005 K HN 0.358 nan 8.250 nan 0.000 0.428 1006 L N 2.246 123.540 121.223 0.119 0.000 2.329 1006 L HA 0.415 4.755 4.340 0.000 0.000 0.279 1006 L C -0.274 176.701 176.870 0.175 0.000 1.014 1006 L CA -0.850 54.057 54.840 0.111 0.000 0.814 1006 L CB 1.747 43.847 42.059 0.070 0.000 1.257 1006 L HN 0.535 nan 8.230 nan 0.000 0.424 1007 Q N 2.360 122.241 119.800 0.135 0.000 2.347 1007 Q HA 0.342 4.682 4.340 0.000 0.000 0.262 1007 Q C -0.107 175.982 176.000 0.150 0.000 0.980 1007 Q CA -0.509 55.385 55.803 0.152 0.000 0.867 1007 Q CB 1.732 30.529 28.738 0.098 0.000 1.242 1007 Q HN 0.811 nan 8.270 nan 0.000 0.453 1008 S N 2.120 117.945 115.700 0.209 0.000 2.617 1008 S HA 0.016 4.486 4.470 0.000 0.000 0.255 1008 S C 1.292 175.960 174.600 0.114 0.000 1.318 1008 S CA 0.198 58.495 58.200 0.161 0.000 0.978 1008 S CB 0.958 64.301 63.200 0.238 0.000 0.961 1008 S HN 0.820 nan 8.310 nan 0.000 0.582 1009 S N 0.743 116.493 115.700 0.083 0.000 2.370 1009 S HA -0.189 4.282 4.470 0.000 0.000 0.226 1009 S C 0.986 175.614 174.600 0.048 0.000 1.033 1009 S CA 1.329 59.558 58.200 0.048 0.000 1.011 1009 S CB -1.180 62.029 63.200 0.016 0.000 0.852 1009 S HN 0.886 nan 8.310 nan 0.000 0.457 1010 D N 0.350 120.787 120.400 0.062 0.000 2.349 1010 D HA 0.387 5.027 4.640 0.000 0.000 0.224 1010 D C 1.454 177.786 176.300 0.054 0.000 1.029 1010 D CA 0.664 54.695 54.000 0.052 0.000 0.879 1010 D CB -0.335 40.498 40.800 0.053 0.000 0.906 1010 D HN 0.633 nan 8.370 nan 0.000 0.528 1011 G N 0.437 109.279 108.800 0.070 0.000 2.424 1011 G HA2 -0.286 3.674 3.960 0.000 0.000 0.207 1011 G HA3 -0.286 3.674 3.960 0.000 0.000 0.207 1011 G C 0.160 175.101 174.900 0.068 0.000 1.061 1011 G CA -0.106 45.030 45.100 0.059 0.000 0.657 1011 G HN 0.474 nan 8.290 nan 0.000 0.508 1012 E N 1.335 121.579 120.200 0.074 0.000 2.708 1012 E HA 0.253 4.603 4.350 0.000 0.000 0.260 1012 E C 0.274 176.912 176.600 0.062 0.000 0.937 1012 E CA 0.459 56.870 56.400 0.019 0.000 0.953 1012 E CB 0.031 29.746 29.700 0.025 0.000 0.915 1012 E HN 0.430 nan 8.360 nan 0.000 0.487 1013 I N 5.187 125.707 120.570 -0.083 0.000 2.404 1013 I HA 0.306 4.476 4.170 0.000 0.000 0.293 1013 I C -0.622 175.420 176.117 -0.125 0.000 0.992 1013 I CA -0.766 60.545 61.300 0.018 0.000 1.149 1013 I CB 0.731 38.741 38.000 0.017 0.000 1.315 1013 I HN 0.424 nan 8.210 nan 0.000 0.446 1014 F N 3.408 123.376 119.950 0.030 0.000 2.556 1014 F HA 0.512 5.039 4.527 0.000 0.000 0.327 1014 F C 0.188 176.005 175.800 0.027 0.000 1.059 1014 F CA -0.873 57.147 58.000 0.032 0.000 0.953 1014 F CB 1.498 40.522 39.000 0.041 0.000 1.227 1014 F HN 0.361 nan 8.300 nan 0.000 0.478 1015 E N 1.567 121.897 120.200 0.217 0.000 2.199 1015 E HA 0.689 5.039 4.350 0.000 0.000 0.265 1015 E C -1.596 175.076 176.600 0.120 0.000 0.882 1015 E CA -0.689 55.788 56.400 0.127 0.000 0.759 1015 E CB 1.800 31.544 29.700 0.074 0.000 1.148 1015 E HN 0.540 nan 8.360 nan 0.000 0.412 1016 V N 0.538 120.504 119.914 0.086 0.000 3.182 1016 V HA 0.536 4.656 4.120 0.000 0.000 0.308 1016 V C -0.537 175.580 176.094 0.038 0.000 1.240 1016 V CA -1.181 61.157 62.300 0.063 0.000 1.063 1016 V CB 1.622 33.480 31.823 0.058 0.000 1.076 1016 V HN 0.751 nan 8.190 nan 0.000 0.446 1017 D N 0.319 120.734 120.400 0.025 0.000 2.399 1017 D HA 0.253 4.893 4.640 0.000 0.000 0.241 1017 D C 1.268 177.574 176.300 0.009 0.000 1.133 1017 D CA 0.602 54.609 54.000 0.012 0.000 0.890 1017 D CB 1.847 42.648 40.800 0.001 0.000 1.201 1017 D HN 0.843 nan 8.370 nan 0.000 0.432 1018 V N 1.194 121.111 119.914 0.006 0.000 2.332 1018 V HA -0.201 3.920 4.120 0.000 0.000 0.248 1018 V C 1.774 177.866 176.094 -0.002 0.000 1.055 1018 V CA 1.785 64.086 62.300 0.003 0.000 1.038 1018 V CB -1.005 30.818 31.823 0.001 0.000 0.651 1018 V HN 0.578 nan 8.190 nan 0.000 0.450 1019 E N 0.041 120.237 120.200 -0.006 0.000 2.230 1019 E HA 0.176 4.526 4.350 0.000 0.000 0.192 1019 E C 2.112 178.707 176.600 -0.008 0.000 0.987 1019 E CA 0.701 57.095 56.400 -0.009 0.000 0.841 1019 E CB -0.104 29.588 29.700 -0.015 0.000 0.783 1019 E HN 0.611 nan 8.360 nan 0.000 0.481 1020 I N 0.630 121.196 120.570 -0.006 0.000 2.394 1020 I HA -0.210 3.960 4.170 0.000 0.000 0.251 1020 I C 2.174 178.297 176.117 0.010 0.000 1.136 1020 I CA 0.808 62.107 61.300 -0.001 0.000 1.425 1020 I CB -0.110 37.889 38.000 -0.001 0.000 1.079 1020 I HN 0.118 nan 8.210 nan 0.000 0.425 1021 A N 0.517 123.340 122.820 0.005 0.000 2.072 1021 A HA -0.160 4.160 4.320 0.000 0.000 0.216 1021 A C 2.285 179.863 177.584 -0.011 0.000 1.156 1021 A CA 0.805 52.841 52.037 -0.002 0.000 0.701 1021 A CB -0.340 18.658 19.000 -0.003 0.000 0.816 1021 A HN 0.343 nan 8.150 nan 0.000 0.458 1022 K N 0.173 120.569 120.400 -0.008 0.000 2.360 1022 K HA -0.175 4.146 4.320 0.000 0.000 0.201 1022 K C 1.634 178.228 176.600 -0.010 0.000 1.046 1022 K CA 1.434 57.713 56.287 -0.012 0.000 0.940 1022 K CB -0.201 32.293 32.500 -0.010 0.000 0.748 1022 K HN 0.598 nan 8.250 nan 0.000 0.465 1023 Q N 0.210 120.011 119.800 0.003 0.000 2.437 1023 Q HA -0.030 4.310 4.340 0.000 0.000 0.210 1023 Q C 0.241 176.238 176.000 -0.005 0.000 0.972 1023 Q CA 0.486 56.300 55.803 0.019 0.000 0.903 1023 Q CB 0.242 29.020 28.738 0.067 0.000 0.967 1023 Q HN 0.098 nan 8.270 nan 0.000 0.486 1024 S N -0.053 115.628 115.700 -0.031 0.000 2.410 1024 S HA 0.166 4.636 4.470 0.000 0.000 0.304 1024 S C 0.988 175.543 174.600 -0.076 0.000 1.095 1024 S CA -0.559 57.598 58.200 -0.072 0.000 1.089 1024 S CB 1.130 64.269 63.200 -0.102 0.000 0.968 1024 S HN 0.047 nan 8.310 nan 0.000 0.480 1025 V N 5.307 125.177 119.914 -0.074 0.000 2.594 1025 V HA -0.127 3.993 4.120 0.000 0.000 0.253 1025 V C 2.468 178.511 176.094 -0.084 0.000 1.069 1025 V CA 2.372 64.634 62.300 -0.064 0.000 1.082 1025 V CB -0.988 30.803 31.823 -0.054 0.000 0.680 1025 V HN 0.878 nan 8.190 nan 0.000 0.469 1026 T N 0.082 114.557 114.554 -0.131 0.000 2.777 1026 T HA -0.044 4.306 4.350 0.000 0.000 0.266 1026 T C 1.763 176.380 174.700 -0.139 0.000 1.040 1026 T CA 1.461 63.459 62.100 -0.169 0.000 1.141 1026 T CB -0.177 68.495 68.868 -0.327 0.000 0.868 1026 T HN 0.380 nan 8.240 nan 0.000 0.444 1027 I N 0.535 121.028 120.570 -0.128 0.000 2.617 1027 I HA -0.037 4.133 4.170 0.000 0.000 0.256 1027 I C 2.491 178.576 176.117 -0.054 0.000 1.167 1027 I CA 0.936 62.184 61.300 -0.087 0.000 1.469 1027 I CB -0.200 37.755 38.000 -0.075 0.000 1.098 1027 I HN 0.173 nan 8.210 nan 0.000 0.436 1028 K N 0.778 121.147 120.400 -0.051 0.000 2.076 1028 K HA -0.100 4.220 4.320 0.000 0.000 0.204 1028 K C 2.050 178.631 176.600 -0.030 0.000 1.051 1028 K CA 1.385 57.652 56.287 -0.034 0.000 0.949 1028 K CB 0.047 32.529 32.500 -0.030 0.000 0.726 1028 K HN 0.099 nan 8.250 nan 0.000 0.443 1029 T N 1.564 116.096 114.554 -0.037 0.000 2.684 1029 T HA -0.176 4.174 4.350 0.000 0.000 0.267 1029 T C 1.801 176.487 174.700 -0.023 0.000 1.036 1029 T CA 1.808 63.891 62.100 -0.029 0.000 1.148 1029 T CB -0.119 68.729 68.868 -0.034 0.000 0.863 1029 T HN 0.242 nan 8.240 nan 0.000 0.436 1030 M N 0.320 119.903 119.600 -0.029 0.000 2.117 1030 M HA -0.003 4.477 4.480 0.000 0.000 0.262 1030 M C 2.250 178.543 176.300 -0.011 0.000 1.065 1030 M CA 1.475 56.764 55.300 -0.018 0.000 1.114 1030 M CB -0.590 31.997 32.600 -0.022 0.000 1.361 1030 M HN 0.202 nan 8.290 nan 0.000 0.408 1031 L N 0.291 121.506 121.223 -0.014 0.000 2.083 1031 L HA -0.215 4.125 4.340 0.000 0.000 0.209 1031 L C 2.554 179.421 176.870 -0.006 0.000 1.083 1031 L CA 1.426 56.261 54.840 -0.008 0.000 0.752 1031 L CB -0.860 41.193 42.059 -0.009 0.000 0.899 1031 L HN 0.418 nan 8.230 nan 0.000 0.433 1032 E N 0.546 120.741 120.200 -0.008 0.000 2.118 1032 E HA -0.167 4.183 4.350 0.000 0.000 0.195 1032 E C 0.134 176.732 176.600 -0.003 0.000 0.992 1032 E CA 1.178 57.575 56.400 -0.006 0.000 0.804 1032 E CB -0.351 29.345 29.700 -0.008 0.000 0.741 1032 E HN 0.601 nan 8.360 nan 0.000 0.458 1033 D N 0.264 120.662 120.400 -0.003 0.000 2.553 1033 D HA 0.238 4.878 4.640 0.000 0.000 0.249 1033 D C 0.193 176.494 176.300 0.001 0.000 1.062 1033 D CA -1.019 52.980 54.000 -0.000 0.000 1.085 1033 D CB 1.141 41.941 40.800 -0.000 0.000 1.350 1033 D HN 0.066 nan 8.370 nan 0.000 0.575 1034 L N -0.434 120.791 121.223 0.003 0.000 3.642 1034 L HA -0.129 4.212 4.340 0.000 0.000 0.613 1034 L C 0.166 177.040 176.870 0.006 0.000 1.064 1034 L CA 0.522 55.365 54.840 0.006 0.000 1.039 1034 L CB -1.595 40.468 42.059 0.007 0.000 1.226 1034 L HN 0.726 nan 8.230 nan 0.000 0.764 1035 G N 4.202 113.005 108.800 0.006 0.000 2.557 1035 G HA2 0.746 4.706 3.960 0.000 0.000 0.310 1035 G HA3 0.746 4.706 3.960 0.000 0.000 0.310 1035 G C -0.687 174.218 174.900 0.008 0.000 1.328 1035 G CA -0.420 44.684 45.100 0.006 0.000 0.945 1035 G HN 0.415 nan 8.290 nan 0.000 0.494 1036 M N 2.745 122.351 119.600 0.010 0.000 2.391 1036 M HA 0.048 4.528 4.480 0.000 0.000 0.228 1036 M C -2.027 174.282 176.300 0.016 0.000 0.898 1036 M CA -0.706 54.601 55.300 0.012 0.000 0.795 1036 M CB 1.072 33.678 32.600 0.011 0.000 2.161 1036 M HN 0.495 nan 8.290 nan 0.000 0.517 1037 D N 6.695 127.106 120.400 0.018 0.000 2.399 1037 D HA 0.595 5.235 4.640 0.000 0.000 0.241 1037 D C -1.954 174.359 176.300 0.022 0.000 1.133 1037 D CA 0.189 54.203 54.000 0.023 0.000 0.890 1037 D CB 0.557 41.372 40.800 0.025 0.000 1.201 1037 D HN 0.456 nan 8.370 nan 0.000 0.432 1038 P HA 0.358 nan 4.420 nan 0.000 0.310 1038 P C -1.156 176.168 177.300 0.040 0.000 1.259 1038 P CA -0.731 62.393 63.100 0.040 0.000 0.928 1038 P CB 1.078 32.810 31.700 0.053 0.000 1.372 1039 V N 2.733 122.671 119.914 0.040 0.000 2.485 1039 V HA 0.146 4.266 4.120 0.000 0.000 0.287 1039 V C -1.855 174.268 176.094 0.048 0.000 1.022 1039 V CA -0.642 61.678 62.300 0.034 0.000 1.067 1039 V CB -0.007 31.829 31.823 0.022 0.000 0.967 1039 V HN 0.501 nan 8.190 nan 0.000 0.479 1040 P HA 0.413 nan 4.420 nan 0.000 0.297 1040 P C -0.989 176.364 177.300 0.089 0.000 1.319 1040 P CA -0.423 62.717 63.100 0.067 0.000 0.810 1040 P CB 1.220 32.955 31.700 0.057 0.000 0.947 1041 L N 6.459 127.750 121.223 0.113 0.000 2.435 1041 L HA 0.313 4.653 4.340 0.000 0.000 0.253 1041 L C -1.204 175.774 176.870 0.181 0.000 1.087 1041 L CA -1.945 53.015 54.840 0.200 0.000 0.950 1041 L CB 1.611 43.770 42.059 0.167 0.000 1.304 1041 L HN 0.161 nan 8.230 nan 0.000 0.453 1042 P HA -0.151 nan 4.420 nan 0.000 0.221 1042 P C 0.387 177.636 177.300 -0.084 0.000 1.145 1042 P CA 1.199 64.309 63.100 0.017 0.000 0.795 1042 P CB 0.309 32.009 31.700 0.000 0.000 0.775 1043 N N -0.328 118.237 118.700 -0.225 0.000 2.268 1043 N HA 0.113 4.853 4.740 0.000 0.000 0.204 1043 N C -0.265 175.122 175.510 -0.205 0.000 1.124 1043 N CA 0.197 52.977 53.050 -0.450 0.000 0.838 1043 N CB 1.145 38.878 38.487 -1.256 0.000 0.994 1043 N HN 0.088 nan 8.380 nan 0.000 0.489 1044 V N 1.961 121.875 119.914 -0.000 0.000 2.524 1044 V HA 0.204 4.324 4.120 0.000 0.000 0.297 1044 V C 0.131 176.244 176.094 0.032 0.000 1.035 1044 V CA -1.438 60.884 62.300 0.037 0.000 0.867 1044 V CB 1.753 33.639 31.823 0.104 0.000 1.004 1044 V HN 0.222 nan 8.190 nan 0.000 0.426 1045 N N 3.842 122.555 118.700 0.021 0.000 2.354 1045 N HA 0.297 5.037 4.740 0.000 0.000 0.246 1045 N C 1.310 176.869 175.510 0.081 0.000 1.285 1045 N CA 0.033 53.114 53.050 0.053 0.000 0.925 1045 N CB 1.844 40.357 38.487 0.044 0.000 1.174 1045 N HN 0.581 nan 8.380 nan 0.000 0.478 1046 A N 0.761 123.678 122.820 0.161 0.000 1.908 1046 A HA -0.129 4.191 4.320 0.000 0.000 0.218 1046 A C 2.351 180.075 177.584 0.233 0.000 1.181 1046 A CA 2.085 54.309 52.037 0.312 0.000 0.627 1046 A CB -1.330 17.891 19.000 0.368 0.000 0.818 1046 A HN 0.879 nan 8.150 nan 0.000 0.445 1047 A N 0.275 123.184 122.820 0.148 0.000 1.851 1047 A HA -0.123 4.197 4.320 0.000 0.000 0.216 1047 A C 2.022 179.651 177.584 0.075 0.000 1.195 1047 A CA 1.815 53.920 52.037 0.114 0.000 0.622 1047 A CB -0.603 18.444 19.000 0.078 0.000 0.831 1047 A HN 0.419 nan 8.150 nan 0.000 0.444 1048 I N -0.187 120.406 120.570 0.039 0.000 2.226 1048 I HA -0.208 3.962 4.170 0.000 0.000 0.245 1048 I C 2.504 178.611 176.117 -0.016 0.000 1.100 1048 I CA 1.101 62.409 61.300 0.013 0.000 1.374 1048 I CB -1.380 36.617 38.000 -0.006 0.000 1.057 1048 I HN 0.351 nan 8.210 nan 0.000 0.413 1049 L N 0.603 121.773 121.223 -0.087 0.000 2.131 1049 L HA -0.243 4.097 4.340 0.000 0.000 0.210 1049 L C 2.642 179.324 176.870 -0.313 0.000 1.092 1049 L CA 1.453 56.145 54.840 -0.246 0.000 0.759 1049 L CB -0.248 41.542 42.059 -0.448 0.000 0.903 1049 L HN 0.283 nan 8.230 nan 0.000 0.435 1050 K N -0.252 120.032 120.400 -0.192 0.000 2.002 1050 K HA -0.198 4.122 4.320 0.000 0.000 0.209 1050 K C 2.155 178.822 176.600 0.112 0.000 1.048 1050 K CA 1.154 57.442 56.287 0.002 0.000 0.930 1050 K CB 0.138 32.771 32.500 0.222 0.000 0.714 1050 K HN 0.117 nan 8.250 nan 0.000 0.438 1051 K N 0.559 121.055 120.400 0.161 0.000 2.032 1051 K HA -0.126 4.194 4.320 0.000 0.000 0.209 1051 K C 2.176 178.999 176.600 0.371 0.000 1.048 1051 K CA 1.203 57.685 56.287 0.326 0.000 0.927 1051 K CB -0.695 31.960 32.500 0.259 0.000 0.712 1051 K HN 0.064 nan 8.250 nan 0.000 0.441 1052 V N 2.081 122.112 119.914 0.194 0.000 2.287 1052 V HA -0.236 3.884 4.120 0.000 0.000 0.248 1052 V C 2.369 178.563 176.094 0.166 0.000 1.053 1052 V CA 1.681 64.069 62.300 0.148 0.000 1.027 1052 V CB -0.463 31.366 31.823 0.009 0.000 0.646 1052 V HN 0.225 nan 8.190 nan 0.000 0.447 1053 I N -0.411 120.205 120.570 0.078 0.000 2.493 1053 I HA -0.240 3.930 4.170 0.000 0.000 0.254 1053 I C 2.578 178.771 176.117 0.126 0.000 1.160 1053 I CA 1.453 62.795 61.300 0.070 0.000 1.445 1053 I CB -0.389 37.612 38.000 0.001 0.000 1.086 1053 I HN 0.416 nan 8.210 nan 0.000 0.433 1054 Q N 0.610 120.519 119.800 0.183 0.000 2.049 1054 Q HA -0.247 4.093 4.340 0.000 0.000 0.198 1054 Q C 2.205 178.279 176.000 0.123 0.000 0.971 1054 Q CA 1.781 57.696 55.803 0.187 0.000 0.833 1054 Q CB -0.207 28.708 28.738 0.296 0.000 0.896 1054 Q HN 0.539 nan 8.270 nan 0.000 0.434 1055 W N 0.943 122.201 121.300 -0.069 0.000 2.329 1055 W HA -0.296 4.364 4.660 0.000 0.000 0.324 1055 W C 2.403 178.867 176.519 -0.093 0.000 1.222 1055 W CA 1.952 59.161 57.345 -0.227 0.000 1.270 1055 W CB -0.767 28.551 29.460 -0.236 0.000 1.167 1055 W HN 0.248 nan 8.180 nan 0.000 0.467 1056 C N -0.163 119.375 119.300 0.396 0.000 2.398 1056 C HA -0.251 4.209 4.460 0.000 0.000 0.279 1056 C C 2.717 177.688 174.990 -0.033 0.000 1.250 1056 C CA 1.750 60.902 59.018 0.224 0.000 1.786 1056 C CB -1.761 26.111 27.740 0.219 0.000 2.018 1056 C HN 0.527 nan 8.230 nan 0.000 0.494 1057 T N -1.224 113.304 114.554 -0.044 0.000 2.812 1057 T HA -0.148 4.202 4.350 0.000 0.000 0.264 1057 T C 1.692 176.263 174.700 -0.214 0.000 1.042 1057 T CA 1.718 63.763 62.100 -0.090 0.000 1.140 1057 T CB -0.361 68.490 68.868 -0.028 0.000 0.870 1057 T HN 0.750 nan 8.240 nan 0.000 0.445 1058 H N 0.401 119.200 119.070 -0.451 0.000 2.321 1058 H HA -0.002 4.554 4.556 0.000 0.000 0.300 1058 H C 0.853 175.734 175.328 -0.744 0.000 1.087 1058 H CA 1.626 57.228 56.048 -0.743 0.000 1.319 1058 H CB -0.321 28.600 29.762 -1.401 0.000 1.379 1058 H HN 0.437 nan 8.280 nan 0.000 0.501 1059 H N -0.918 117.594 119.070 -0.930 0.000 2.408 1059 H HA 0.335 4.891 4.556 0.000 0.000 0.345 1059 H C 1.141 176.170 175.328 -0.497 0.000 1.547 1059 H CA 0.599 56.183 56.048 -0.773 0.000 1.447 1059 H CB 0.829 30.099 29.762 -0.821 0.000 1.686 1059 H HN 0.310 nan 8.280 nan 0.000 0.625 1060 K N -1.230 119.033 120.400 -0.230 0.000 2.387 1060 K HA 0.033 4.354 4.320 0.000 0.000 0.166 1060 K C -1.106 175.426 176.600 -0.114 0.000 2.438 1060 K CA 0.279 56.479 56.287 -0.145 0.000 1.319 1060 K CB 0.176 32.590 32.500 -0.142 0.000 2.710 1060 K HN 0.574 nan 8.250 nan 0.000 0.450 1061 D N 2.317 122.619 120.400 -0.164 0.000 2.575 1061 D HA 0.450 5.090 4.640 0.000 0.000 0.250 1061 D C -1.570 174.624 176.300 -0.175 0.000 1.279 1061 D CA -0.525 53.393 54.000 -0.137 0.000 0.925 1061 D CB 1.390 42.120 40.800 -0.117 0.000 1.261 1061 D HN 0.130 nan 8.370 nan 0.000 0.567 1062 D N 0.279 120.600 120.400 -0.131 0.000 2.753 1062 D HA 0.362 5.002 4.640 0.000 0.000 0.224 1062 D C -1.734 174.522 176.300 -0.073 0.000 1.213 1062 D CA -1.341 52.578 54.000 -0.135 0.000 0.833 1062 D CB 1.039 41.733 40.800 -0.178 0.000 1.607 1062 D HN 0.198 nan 8.370 nan 0.000 0.463 1063 P HA 0.227 nan 4.420 nan 0.000 0.235 1063 P C -0.922 176.367 177.300 -0.019 0.000 1.177 1063 P CA 0.212 63.289 63.100 -0.038 0.000 0.785 1063 P CB -1.175 30.501 31.700 -0.041 0.000 0.885 1082 T N 1.196 115.774 114.554 0.040 0.000 2.729 1082 T HA 0.422 4.773 4.350 0.000 0.000 0.298 1082 T C -0.403 174.328 174.700 0.051 0.000 1.013 1082 T CA 0.264 62.389 62.100 0.042 0.000 0.957 1082 T CB 0.089 68.979 68.868 0.037 0.000 1.130 1082 T HN 0.643 nan 8.240 nan 0.000 0.526 1083 D N 0.936 121.366 120.400 0.051 0.000 2.401 1083 D HA 0.292 4.932 4.640 0.000 0.000 0.254 1083 D C -0.022 176.317 176.300 0.064 0.000 1.192 1083 D CA 0.372 54.408 54.000 0.060 0.000 0.885 1083 D CB 0.609 41.441 40.800 0.054 0.000 1.147 1083 D HN 0.507 nan 8.370 nan 0.000 0.478 1084 D N 0.886 121.333 120.400 0.079 0.000 2.618 1084 D HA 0.248 4.888 4.640 0.000 0.000 0.278 1084 D C -0.084 176.277 176.300 0.101 0.000 1.203 1084 D CA -0.349 53.700 54.000 0.082 0.000 1.073 1084 D CB 0.571 41.419 40.800 0.080 0.000 1.632 1084 D HN 0.280 nan 8.370 nan 0.000 0.473 1085 I N 1.319 121.968 120.570 0.131 0.000 6.421 1085 I HA -0.135 4.035 4.170 0.000 0.000 0.126 1085 I C -2.529 173.696 176.117 0.180 0.000 1.825 1085 I CA -0.638 60.763 61.300 0.168 0.000 2.037 1085 I CB -0.994 37.091 38.000 0.143 0.000 3.486 1085 I HN 0.020 nan 8.210 nan 0.000 0.169 1086 P HA -0.125 nan 4.420 nan 0.000 0.268 1086 P C 1.352 178.778 177.300 0.211 0.000 1.171 1086 P CA 0.724 63.946 63.100 0.203 0.000 0.761 1086 P CB 0.495 32.343 31.700 0.247 0.000 0.786 1087 V N -0.039 119.977 119.914 0.171 0.000 2.370 1087 V HA -0.264 3.856 4.120 0.000 0.000 0.252 1087 V C 1.822 178.020 176.094 0.172 0.000 1.068 1087 V CA 1.705 64.091 62.300 0.144 0.000 1.061 1087 V CB -1.788 30.105 31.823 0.116 0.000 0.656 1087 V HN 0.586 nan 8.190 nan 0.000 0.455 1088 W N 1.702 123.034 121.300 0.054 0.000 2.418 1088 W HA -0.015 4.645 4.660 0.000 0.000 0.319 1088 W C 2.195 178.775 176.519 0.102 0.000 1.183 1088 W CA 1.763 59.114 57.345 0.011 0.000 1.327 1088 W CB -0.239 29.167 29.460 -0.091 0.000 1.163 1088 W HN 0.258 nan 8.180 nan 0.000 0.479 1089 D N 0.186 120.944 120.400 0.596 0.000 2.228 1089 D HA -0.259 4.381 4.640 0.000 0.000 0.203 1089 D C 2.083 178.573 176.300 0.317 0.000 0.988 1089 D CA 1.342 55.699 54.000 0.594 0.000 0.864 1089 D CB -0.680 40.529 40.800 0.682 0.000 0.928 1089 D HN 0.265 nan 8.370 nan 0.000 0.469 1090 Q N 0.361 120.280 119.800 0.198 0.000 1.991 1090 Q HA -0.249 4.091 4.340 0.000 0.000 0.213 1090 Q C 2.084 178.106 176.000 0.036 0.000 1.022 1090 Q CA 2.150 58.017 55.803 0.105 0.000 0.877 1090 Q CB -0.437 28.342 28.738 0.068 0.000 0.970 1090 Q HN 0.546 nan 8.270 nan 0.000 0.414 1091 E N -0.112 120.055 120.200 -0.055 0.000 2.285 1091 E HA -0.081 4.269 4.350 0.000 0.000 0.194 1091 E C 1.641 178.159 176.600 -0.137 0.000 0.997 1091 E CA 0.483 56.818 56.400 -0.108 0.000 0.845 1091 E CB -0.698 28.910 29.700 -0.153 0.000 0.782 1091 E HN 0.306 nan 8.360 nan 0.000 0.491 1092 F N 1.540 121.286 119.950 -0.339 0.000 2.202 1092 F HA -0.054 4.473 4.527 0.000 0.000 0.301 1092 F C 1.365 177.125 175.800 -0.066 0.000 1.082 1092 F CA 1.278 59.094 58.000 -0.307 0.000 1.313 1092 F CB 0.049 38.849 39.000 -0.333 0.000 1.024 1092 F HN -0.024 nan 8.300 nan 0.000 0.495 1093 L N 0.088 121.224 121.223 -0.145 0.000 2.592 1093 L HA 0.050 4.390 4.340 0.000 0.000 0.227 1093 L C 1.614 178.397 176.870 -0.145 0.000 1.127 1093 L CA 0.162 54.883 54.840 -0.198 0.000 0.884 1093 L CB -0.490 41.575 42.059 0.009 0.000 1.065 1093 L HN -0.051 nan 8.230 nan 0.000 0.457 1094 K N 0.873 121.194 120.400 -0.132 0.000 2.664 1094 K HA -0.039 4.281 4.320 0.000 0.000 0.193 1094 K C 0.645 177.185 176.600 -0.101 0.000 1.028 1094 K CA 0.064 56.295 56.287 -0.093 0.000 1.005 1094 K CB -0.411 32.038 32.500 -0.085 0.000 0.815 1094 K HN 0.267 nan 8.250 nan 0.000 0.496 1095 V N -0.101 119.728 119.914 -0.141 0.000 3.185 1095 V HA -0.001 4.119 4.120 0.000 0.000 0.305 1095 V C 0.524 176.580 176.094 -0.064 0.000 1.090 1095 V CA -1.070 61.160 62.300 -0.117 0.000 1.107 1095 V CB 0.675 32.401 31.823 -0.161 0.000 1.061 1095 V HN 0.239 nan 8.190 nan 0.000 0.480 1096 D N 1.891 122.266 120.400 -0.041 0.000 2.362 1096 D HA -0.064 4.576 4.640 0.000 0.000 0.238 1096 D C 0.798 177.101 176.300 0.005 0.000 1.212 1096 D CA 0.105 54.094 54.000 -0.018 0.000 0.902 1096 D CB 1.178 41.971 40.800 -0.011 0.000 1.180 1096 D HN 0.800 nan 8.370 nan 0.000 0.445 1097 Q N 0.775 120.588 119.800 0.021 0.000 2.181 1097 Q HA -0.131 4.209 4.340 0.000 0.000 0.205 1097 Q C 2.047 178.101 176.000 0.089 0.000 0.980 1097 Q CA 1.980 57.820 55.803 0.062 0.000 0.862 1097 Q CB -0.557 28.214 28.738 0.055 0.000 0.905 1097 Q HN 0.754 nan 8.270 nan 0.000 0.429 1098 G N 0.126 108.964 108.800 0.063 0.000 2.480 1098 G HA2 -0.352 3.608 3.960 0.000 0.000 0.216 1098 G HA3 -0.352 3.608 3.960 0.000 0.000 0.216 1098 G C 1.492 176.472 174.900 0.133 0.000 1.200 1098 G CA 1.688 46.843 45.100 0.092 0.000 0.782 1098 G HN 0.583 nan 8.290 nan 0.000 0.554 1099 T N -0.248 114.346 114.554 0.067 0.000 2.759 1099 T HA -0.106 4.244 4.350 0.000 0.000 0.269 1099 T C 2.357 177.074 174.700 0.028 0.000 1.042 1099 T CA 1.426 63.548 62.100 0.037 0.000 1.140 1099 T CB -0.306 68.557 68.868 -0.009 0.000 0.864 1099 T HN 0.102 nan 8.240 nan 0.000 0.455 1100 L N 0.118 121.366 121.223 0.042 0.000 2.191 1100 L HA 0.180 4.520 4.340 0.000 0.000 0.212 1100 L C 2.151 179.070 176.870 0.083 0.000 1.103 1100 L CA 1.375 56.237 54.840 0.036 0.000 0.769 1100 L CB -0.799 41.294 42.059 0.057 0.000 0.908 1100 L HN 0.412 nan 8.230 nan 0.000 0.438 1101 F N -0.024 119.918 119.950 -0.013 0.000 2.186 1101 F HA -0.183 4.344 4.527 0.000 0.000 0.299 1101 F C 2.213 177.996 175.800 -0.027 0.000 1.090 1101 F CA 1.723 59.712 58.000 -0.019 0.000 1.307 1101 F CB 0.092 39.086 39.000 -0.011 0.000 1.019 1101 F HN 0.160 nan 8.300 nan 0.000 0.489 1102 E N 0.070 120.144 120.200 -0.210 0.000 2.122 1102 E HA -0.140 4.210 4.350 0.000 0.000 0.190 1102 E C 2.014 178.497 176.600 -0.195 0.000 0.977 1102 E CA 0.732 56.955 56.400 -0.295 0.000 0.820 1102 E CB -0.226 29.404 29.700 -0.116 0.000 0.770 1102 E HN 0.310 nan 8.360 nan 0.000 0.462 1103 L N 1.410 122.566 121.223 -0.111 0.000 2.079 1103 L HA -0.144 4.196 4.340 0.000 0.000 0.210 1103 L C 2.028 178.828 176.870 -0.115 0.000 1.081 1103 L CA 1.400 56.188 54.840 -0.087 0.000 0.752 1103 L CB -0.185 41.834 42.059 -0.066 0.000 0.896 1103 L HN 0.149 nan 8.230 nan 0.000 0.433 1104 I N -2.136 118.356 120.570 -0.131 0.000 2.876 1104 I HA -0.158 4.012 4.170 0.000 0.000 0.264 1104 I C 2.018 178.036 176.117 -0.164 0.000 1.204 1104 I CA 0.513 61.735 61.300 -0.129 0.000 1.485 1104 I CB 0.232 38.181 38.000 -0.084 0.000 1.103 1104 I HN 0.239 nan 8.210 nan 0.000 0.446 1105 L N 0.291 121.369 121.223 -0.241 0.000 2.162 1105 L HA 0.015 4.355 4.340 0.000 0.000 0.205 1105 L C 2.660 179.458 176.870 -0.120 0.000 1.086 1105 L CA 1.070 55.763 54.840 -0.245 0.000 0.778 1105 L CB -0.301 41.498 42.059 -0.433 0.000 0.928 1105 L HN 0.260 nan 8.230 nan 0.000 0.446 1106 A N -0.176 122.584 122.820 -0.101 0.000 1.898 1106 A HA -0.156 4.164 4.320 0.000 0.000 0.216 1106 A C 2.439 180.008 177.584 -0.026 0.000 1.181 1106 A CA 1.531 53.563 52.037 -0.008 0.000 0.620 1106 A CB -0.649 18.334 19.000 -0.029 0.000 0.819 1106 A HN 0.424 nan 8.150 nan 0.000 0.442 1107 A N 0.235 122.994 122.820 -0.100 0.000 1.940 1107 A HA -0.232 4.089 4.320 0.000 0.000 0.219 1107 A C 2.081 179.602 177.584 -0.105 0.000 1.176 1107 A CA 1.947 53.896 52.037 -0.146 0.000 0.631 1107 A CB -0.649 18.231 19.000 -0.201 0.000 0.814 1107 A HN 0.563 nan 8.150 nan 0.000 0.446 1108 N N -1.188 117.471 118.700 -0.068 0.000 2.080 1108 N HA -0.194 4.546 4.740 0.000 0.000 0.189 1108 N C 1.704 177.219 175.510 0.008 0.000 1.036 1108 N CA 1.851 54.878 53.050 -0.038 0.000 0.846 1108 N CB -0.540 37.928 38.487 -0.033 0.000 1.015 1108 N HN 0.501 nan 8.380 nan 0.000 0.423 1109 Y N 1.406 121.649 120.300 -0.095 0.000 2.165 1109 Y HA -0.067 4.483 4.550 0.000 0.000 0.286 1109 Y C 2.009 177.869 175.900 -0.067 0.000 1.155 1109 Y CA 1.494 59.548 58.100 -0.078 0.000 1.164 1109 Y CB -0.511 37.899 38.460 -0.082 0.000 0.978 1109 Y HN 0.082 nan 8.280 nan 0.000 0.513 1110 L N 0.019 121.046 121.223 -0.327 0.000 2.558 1110 L HA 0.037 4.377 4.340 0.000 0.000 0.225 1110 L C 0.195 176.924 176.870 -0.235 0.000 1.128 1110 L CA 0.794 55.395 54.840 -0.399 0.000 0.868 1110 L CB -0.478 41.423 42.059 -0.263 0.000 1.006 1110 L HN 0.103 nan 8.230 nan 0.000 0.454 1111 D N 1.547 121.847 120.400 -0.165 0.000 3.082 1111 D HA -0.223 4.417 4.640 0.000 0.000 0.234 1111 D C -0.490 175.746 176.300 -0.107 0.000 1.159 1111 D CA 0.560 54.491 54.000 -0.115 0.000 0.875 1111 D CB -0.753 39.987 40.800 -0.099 0.000 0.946 1111 D HN 0.242 nan 8.370 nan 0.000 0.411 1112 I N 2.244 122.739 120.570 -0.125 0.000 2.428 1112 I HA 0.146 4.316 4.170 0.000 0.000 0.279 1112 I C 1.371 177.411 176.117 -0.130 0.000 1.040 1112 I CA -1.023 60.205 61.300 -0.120 0.000 1.171 1112 I CB 1.398 39.291 38.000 -0.179 0.000 1.312 1112 I HN 0.000 nan 8.210 nan 0.000 0.470 1113 K N 4.647 125.010 120.400 -0.062 0.000 2.032 1113 K HA -0.205 4.115 4.320 0.000 0.000 0.218 1113 K C 1.928 178.502 176.600 -0.043 0.000 1.054 1113 K CA 2.401 58.665 56.287 -0.039 0.000 0.941 1113 K CB -0.662 31.838 32.500 -0.000 0.000 0.720 1113 K HN 0.712 nan 8.250 nan 0.000 0.449 1114 G N 0.761 109.573 108.800 0.021 0.000 2.513 1114 G HA2 -0.287 3.673 3.960 0.000 0.000 0.219 1114 G HA3 -0.287 3.673 3.960 0.000 0.000 0.219 1114 G C 1.638 176.436 174.900 -0.169 0.000 1.160 1114 G CA 1.133 46.306 45.100 0.123 0.000 0.767 1114 G HN 0.324 nan 8.290 nan 0.000 0.571 1115 L N -0.271 120.534 121.223 -0.697 0.000 1.976 1115 L HA 0.024 4.364 4.340 0.000 0.000 0.209 1115 L C 2.991 179.640 176.870 -0.369 0.000 1.071 1115 L CA 0.935 55.237 54.840 -0.897 0.000 0.746 1115 L CB -0.352 41.121 42.059 -0.977 0.000 0.890 1115 L HN 0.224 nan 8.230 nan 0.000 0.432 1116 L N -0.396 120.677 121.223 -0.250 0.000 2.089 1116 L HA -0.337 4.003 4.340 0.000 0.000 0.213 1116 L C 2.282 179.105 176.870 -0.078 0.000 1.079 1116 L CA 1.448 56.206 54.840 -0.136 0.000 0.758 1116 L CB -0.579 41.421 42.059 -0.098 0.000 0.891 1116 L HN 0.398 nan 8.230 nan 0.000 0.433 1117 D N -0.518 119.849 120.400 -0.055 0.000 2.077 1117 D HA -0.159 4.481 4.640 0.000 0.000 0.193 1117 D C 2.183 178.505 176.300 0.038 0.000 0.989 1117 D CA 2.046 56.052 54.000 0.009 0.000 0.831 1117 D CB -0.311 40.517 40.800 0.047 0.000 0.979 1117 D HN 0.297 nan 8.370 nan 0.000 0.449 1118 V N 0.159 120.114 119.914 0.069 0.000 2.469 1118 V HA -0.206 3.914 4.120 0.000 0.000 0.251 1118 V C 2.424 178.570 176.094 0.087 0.000 1.064 1118 V CA 2.391 64.769 62.300 0.130 0.000 1.066 1118 V CB -1.740 30.241 31.823 0.262 0.000 0.667 1118 V HN 0.228 nan 8.190 nan 0.000 0.461 1119 T N -3.422 111.142 114.554 0.017 0.000 2.942 1119 T HA -0.126 4.224 4.350 0.000 0.000 0.265 1119 T C 1.879 176.591 174.700 0.020 0.000 1.062 1119 T CA 1.472 63.580 62.100 0.012 0.000 1.139 1119 T CB -0.991 67.851 68.868 -0.044 0.000 0.883 1119 T HN 0.519 nan 8.240 nan 0.000 0.468 1120 C N 1.401 120.706 119.300 0.009 0.000 2.457 1120 C HA 0.156 4.616 4.460 0.000 0.000 0.278 1120 C C 2.882 177.896 174.990 0.040 0.000 1.309 1120 C CA 0.438 59.464 59.018 0.013 0.000 1.735 1120 C CB -0.759 26.982 27.740 0.001 0.000 1.992 1120 C HN 0.619 nan 8.230 nan 0.000 0.493 1121 K N 0.410 120.842 120.400 0.053 0.000 2.057 1121 K HA -0.118 4.202 4.320 0.000 0.000 0.206 1121 K C 1.926 178.574 176.600 0.080 0.000 1.050 1121 K CA 1.818 58.145 56.287 0.067 0.000 0.935 1121 K CB -0.435 32.111 32.500 0.076 0.000 0.715 1121 K HN 0.477 nan 8.250 nan 0.000 0.439 1122 T N 1.023 115.628 114.554 0.086 0.000 2.759 1122 T HA -0.114 4.236 4.350 0.000 0.000 0.269 1122 T C 2.006 176.779 174.700 0.122 0.000 1.042 1122 T CA 1.286 63.442 62.100 0.094 0.000 1.140 1122 T CB -0.226 68.695 68.868 0.089 0.000 0.864 1122 T HN -0.044 nan 8.240 nan 0.000 0.455 1123 V N 1.469 121.458 119.914 0.124 0.000 2.548 1123 V HA -0.047 4.073 4.120 0.000 0.000 0.249 1123 V C 2.867 179.079 176.094 0.196 0.000 1.055 1123 V CA 1.291 63.703 62.300 0.188 0.000 1.065 1123 V CB -1.193 30.670 31.823 0.067 0.000 0.681 1123 V HN 0.528 nan 8.190 nan 0.000 0.462 1124 A N 0.707 123.598 122.820 0.117 0.000 1.873 1124 A HA -0.237 4.084 4.320 0.000 0.000 0.215 1124 A C 2.031 179.683 177.584 0.114 0.000 1.186 1124 A CA 2.034 54.133 52.037 0.104 0.000 0.616 1124 A CB -0.871 18.171 19.000 0.070 0.000 0.823 1124 A HN 0.649 nan 8.150 nan 0.000 0.442 1125 N N -0.460 118.298 118.700 0.097 0.000 2.348 1125 N HA -0.128 4.612 4.740 0.000 0.000 0.185 1125 N C 1.430 176.983 175.510 0.070 0.000 1.019 1125 N CA 1.341 54.436 53.050 0.074 0.000 0.880 1125 N CB -0.272 38.254 38.487 0.064 0.000 0.965 1125 N HN 0.527 nan 8.380 nan 0.000 0.437 1126 M N -0.110 119.559 119.600 0.115 0.000 2.618 1126 M HA 0.083 4.563 4.480 0.000 0.000 0.240 1126 M C 1.176 177.514 176.300 0.065 0.000 1.123 1126 M CA 0.722 56.052 55.300 0.050 0.000 1.060 1126 M CB 0.226 32.863 32.600 0.061 0.000 1.535 1126 M HN 0.175 nan 8.290 nan 0.000 0.507 1127 I N -1.026 119.633 120.570 0.149 0.000 3.939 1127 I HA 0.052 4.222 4.170 0.000 0.000 0.313 1127 I C 0.448 176.607 176.117 0.070 0.000 1.274 1127 I CA -0.015 61.369 61.300 0.141 0.000 1.301 1127 I CB 0.136 38.243 38.000 0.179 0.000 1.105 1127 I HN 0.070 nan 8.210 nan 0.000 0.427 1128 K N 1.943 122.376 120.400 0.056 0.000 2.489 1128 K HA 0.139 4.459 4.320 0.000 0.000 0.278 1128 K C 1.149 177.759 176.600 0.016 0.000 1.000 1128 K CA 0.862 57.170 56.287 0.034 0.000 1.012 1128 K CB 0.191 32.710 32.500 0.032 0.000 0.903 1128 K HN 0.361 nan 8.250 nan 0.000 0.485 1129 G N 2.438 111.244 108.800 0.010 0.000 2.200 1129 G HA2 -0.341 3.619 3.960 0.000 0.000 0.267 1129 G HA3 -0.341 3.619 3.960 0.000 0.000 0.267 1129 G C -0.301 174.596 174.900 -0.004 0.000 0.993 1129 G CA 0.623 45.723 45.100 0.000 0.000 0.701 1129 G HN 0.548 nan 8.290 nan 0.000 0.524 1130 K N 0.928 121.329 120.400 0.001 0.000 2.221 1130 K HA 0.546 4.866 4.320 0.000 0.000 0.258 1130 K C 0.871 177.475 176.600 0.006 0.000 0.944 1130 K CA -0.089 56.195 56.287 -0.005 0.000 0.823 1130 K CB 1.449 33.938 32.500 -0.018 0.000 1.113 1130 K HN 0.268 nan 8.250 nan 0.000 0.431 1131 T N -0.473 114.082 114.554 0.001 0.000 2.802 1131 T HA 0.090 4.441 4.350 0.000 0.000 0.305 1131 T C -1.846 172.868 174.700 0.024 0.000 1.053 1131 T CA -1.271 60.834 62.100 0.008 0.000 1.058 1131 T CB 0.581 69.450 68.868 0.002 0.000 0.988 1131 T HN 0.236 nan 8.240 nan 0.000 0.539 1132 P HA -0.055 nan 4.420 nan 0.000 0.218 1132 P C 1.520 178.852 177.300 0.053 0.000 1.149 1132 P CA 0.874 64.008 63.100 0.057 0.000 0.817 1132 P CB 0.095 31.835 31.700 0.067 0.000 0.785 1133 E N 0.418 120.639 120.200 0.035 0.000 2.007 1133 E HA -0.230 4.120 4.350 0.000 0.000 0.194 1133 E C 1.746 178.356 176.600 0.016 0.000 0.999 1133 E CA 1.259 57.675 56.400 0.027 0.000 0.811 1133 E CB -0.308 29.401 29.700 0.015 0.000 0.762 1133 E HN 0.270 nan 8.360 nan 0.000 0.450 1134 E N 0.157 120.358 120.200 0.003 0.000 2.273 1134 E HA -0.203 4.147 4.350 0.000 0.000 0.198 1134 E C 2.047 178.634 176.600 -0.022 0.000 1.002 1134 E CA 0.685 57.074 56.400 -0.019 0.000 0.828 1134 E CB 0.006 29.688 29.700 -0.030 0.000 0.747 1134 E HN 0.358 nan 8.360 nan 0.000 0.491 1135 I N 0.565 121.148 120.570 0.022 0.000 2.235 1135 I HA -0.139 4.031 4.170 0.000 0.000 0.241 1135 I C 2.235 178.415 176.117 0.105 0.000 1.085 1135 I CA 0.964 62.313 61.300 0.081 0.000 1.378 1135 I CB -0.784 37.297 38.000 0.134 0.000 1.076 1135 I HN -0.012 nan 8.210 nan 0.000 0.415 1136 R N 1.478 122.022 120.500 0.074 0.000 2.112 1136 R HA -0.195 4.145 4.340 0.000 0.000 0.242 1136 R C 2.226 178.554 176.300 0.045 0.000 1.137 1136 R CA 1.687 57.823 56.100 0.059 0.000 0.944 1136 R CB -0.461 29.863 30.300 0.039 0.000 0.857 1136 R HN 0.419 nan 8.270 nan 0.000 0.435 1137 K N -0.893 119.518 120.400 0.018 0.000 1.979 1137 K HA -0.052 4.268 4.320 0.000 0.000 0.213 1137 K C 2.043 178.630 176.600 -0.020 0.000 1.036 1137 K CA 1.769 58.053 56.287 -0.005 0.000 0.954 1137 K CB -0.766 31.721 32.500 -0.020 0.000 0.743 1137 K HN 0.355 nan 8.250 nan 0.000 0.443 1138 T N -0.765 113.742 114.554 -0.077 0.000 2.946 1138 T HA -0.184 4.166 4.350 0.000 0.000 0.270 1138 T C 1.370 175.946 174.700 -0.206 0.000 1.129 1138 T CA 1.323 63.319 62.100 -0.173 0.000 1.103 1138 T CB -0.394 68.307 68.868 -0.279 0.000 0.839 1138 T HN 0.221 nan 8.240 nan 0.000 0.544 1139 F N 0.702 120.632 119.950 -0.033 0.000 2.706 1139 F HA 0.337 4.864 4.527 0.000 0.000 0.313 1139 F C 0.795 176.557 175.800 -0.065 0.000 1.096 1139 F CA -0.834 57.140 58.000 -0.043 0.000 1.219 1139 F CB 0.323 39.306 39.000 -0.029 0.000 1.051 1139 F HN 0.099 nan 8.300 nan 0.000 0.568 1140 N N 2.380 121.148 118.700 0.114 0.000 2.671 1140 N HA -0.187 4.553 4.740 0.000 0.000 0.261 1140 N C -1.308 174.210 175.510 0.012 0.000 1.053 1140 N CA 0.357 53.427 53.050 0.033 0.000 0.732 1140 N CB -0.936 37.547 38.487 -0.006 0.000 0.887 1140 N HN 0.070 nan 8.380 nan 0.000 0.546 1141 I N -0.235 120.350 120.570 0.024 0.000 2.846 1141 I HA 0.359 4.529 4.170 0.000 0.000 0.307 1141 I C 1.235 177.340 176.117 -0.020 0.000 1.053 1141 I CA -0.773 60.523 61.300 -0.007 0.000 1.050 1141 I CB 1.481 39.483 38.000 0.005 0.000 1.239 1141 I HN 0.237 nan 8.210 nan 0.000 0.439 1142 K N 2.108 122.481 120.400 -0.045 0.000 3.063 1142 K HA 0.126 4.446 4.320 0.000 0.000 0.353 1142 K C 0.248 176.812 176.600 -0.059 0.000 1.008 1142 K CA 0.079 56.335 56.287 -0.052 0.000 1.228 1142 K CB 0.275 32.734 32.500 -0.069 0.000 1.165 1142 K HN 0.685 nan 8.250 nan 0.000 0.495 1143 N N 1.025 119.674 118.700 -0.086 0.000 3.565 1143 N HA -0.049 4.692 4.740 0.000 0.000 0.139 1143 N C -1.292 174.156 175.510 -0.102 0.000 1.179 1143 N CA 0.010 53.005 53.050 -0.093 0.000 1.876 1143 N CB -0.184 38.305 38.487 0.003 0.000 1.640 1143 N HN 0.538 nan 8.380 nan 0.000 0.702 1144 D N 0.196 120.474 120.400 -0.204 0.000 2.396 1144 D HA -0.021 4.619 4.640 0.000 0.000 0.255 1144 D C 0.086 176.345 176.300 -0.069 0.000 1.224 1144 D CA 0.098 54.016 54.000 -0.136 0.000 0.894 1144 D CB -0.704 40.007 40.800 -0.148 0.000 0.939 1144 D HN 0.332 nan 8.370 nan 0.000 0.506 1145 F N 0.867 120.820 119.950 0.004 0.000 2.394 1145 F HA 0.135 4.662 4.527 0.000 0.000 0.340 1145 F C 1.729 177.532 175.800 0.004 0.000 1.105 1145 F CA -0.912 57.092 58.000 0.005 0.000 1.124 1145 F CB 1.404 40.408 39.000 0.007 0.000 1.145 1145 F HN -0.217 nan 8.300 nan 0.000 0.505 1146 T N 1.265 115.953 114.554 0.223 0.000 4.604 1146 T HA -0.001 4.349 4.350 0.000 0.000 0.390 1146 T C 0.946 175.693 174.700 0.079 0.000 1.141 1146 T CA -0.101 62.064 62.100 0.109 0.000 0.919 1146 T CB 0.244 69.156 68.868 0.073 0.000 1.732 1146 T HN 0.631 nan 8.240 nan 0.000 0.490 1147 E N -0.577 119.644 120.200 0.037 0.000 2.541 1147 E HA 0.082 4.432 4.350 0.000 0.000 0.219 1147 E C 1.797 178.392 176.600 -0.008 0.000 0.922 1147 E CA -0.058 56.349 56.400 0.011 0.000 1.095 1147 E CB 0.424 30.130 29.700 0.011 0.000 1.112 1147 E HN 0.455 nan 8.360 nan 0.000 0.516 1148 E N 1.674 121.876 120.200 0.004 0.000 2.152 1148 E HA -0.168 4.182 4.350 0.000 0.000 0.192 1148 E C 1.214 177.800 176.600 -0.024 0.000 0.983 1148 E CA 1.542 57.941 56.400 -0.002 0.000 0.818 1148 E CB 0.291 30.000 29.700 0.015 0.000 0.758 1148 E HN 0.214 nan 8.360 nan 0.000 0.467 1149 E N -0.697 119.478 120.200 -0.040 0.000 2.306 1149 E HA 0.053 4.403 4.350 0.000 0.000 0.201 1149 E C 1.766 178.198 176.600 -0.281 0.000 0.874 1149 E CA 0.063 56.393 56.400 -0.117 0.000 0.972 1149 E CB -0.141 29.528 29.700 -0.052 0.000 0.957 1149 E HN 0.012 nan 8.360 nan 0.000 0.492 1150 E N 1.239 121.265 120.200 -0.291 0.000 2.170 1150 E HA -0.331 4.019 4.350 0.000 0.000 0.229 1150 E C 2.003 178.453 176.600 -0.249 0.000 1.074 1150 E CA 2.057 58.256 56.400 -0.335 0.000 0.930 1150 E CB -0.344 29.300 29.700 -0.093 0.000 0.806 1150 E HN 0.298 nan 8.360 nan 0.000 0.478 1151 A N 0.448 123.185 122.820 -0.139 0.000 2.021 1151 A HA -0.098 4.222 4.320 0.000 0.000 0.216 1151 A C 2.053 179.582 177.584 -0.093 0.000 1.163 1151 A CA 0.958 52.938 52.037 -0.096 0.000 0.676 1151 A CB -0.179 18.788 19.000 -0.055 0.000 0.818 1151 A HN 0.160 nan 8.150 nan 0.000 0.453 1152 Q N -0.016 119.723 119.800 -0.103 0.000 2.230 1152 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 1152 Q C 1.901 177.848 176.000 -0.087 0.000 0.963 1152 Q CA 1.419 57.177 55.803 -0.075 0.000 0.866 1152 Q CB -0.042 28.660 28.738 -0.060 0.000 0.931 1152 Q HN 0.431 nan 8.270 nan 0.000 0.452 1153 V N 0.434 120.253 119.914 -0.158 0.000 2.488 1153 V HA -0.138 3.982 4.120 0.000 0.000 0.246 1153 V C 2.421 178.455 176.094 -0.100 0.000 1.046 1153 V CA 1.519 63.727 62.300 -0.152 0.000 1.053 1153 V CB -0.471 31.165 31.823 -0.311 0.000 0.679 1153 V HN 0.275 nan 8.190 nan 0.000 0.458 1154 R N 0.154 120.585 120.500 -0.115 0.000 2.285 1154 R HA -0.115 4.225 4.340 0.000 0.000 0.213 1154 R C 2.149 178.423 176.300 -0.044 0.000 1.068 1154 R CA 1.122 57.175 56.100 -0.079 0.000 1.004 1154 R CB -0.072 30.179 30.300 -0.081 0.000 0.873 1154 R HN 0.374 nan 8.270 nan 0.000 0.467 1155 K N 0.038 120.421 120.400 -0.029 0.000 2.361 1155 K HA -0.029 4.291 4.320 0.000 0.000 0.196 1155 K C 0.812 177.441 176.600 0.048 0.000 1.039 1155 K CA 0.693 56.981 56.287 0.003 0.000 1.001 1155 K CB 0.394 32.893 32.500 -0.002 0.000 0.795 1155 K HN 0.276 nan 8.250 nan 0.000 0.495 1156 E N 0.025 120.258 120.200 0.055 0.000 2.385 1156 E HA 0.003 4.353 4.350 0.000 0.000 0.194 1156 E C 0.410 177.154 176.600 0.240 0.000 1.013 1156 E CA 0.264 56.739 56.400 0.126 0.000 0.866 1156 E CB 0.309 30.061 29.700 0.087 0.000 0.832 1156 E HN 0.160 nan 8.360 nan 0.000 0.500 1157 N N 0.698 119.462 118.700 0.106 0.000 2.273 1157 N HA 0.045 4.785 4.740 0.000 0.000 0.231 1157 N C 0.983 176.367 175.510 -0.211 0.000 1.134 1157 N CA 0.056 53.087 53.050 -0.031 0.000 0.856 1157 N CB 0.636 39.077 38.487 -0.076 0.000 1.068 1157 N HN 0.127 nan 8.380 nan 0.000 0.510 1158 Q N 0.141 119.928 119.800 -0.021 0.000 2.084 1158 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 1158 Q C 1.501 177.462 176.000 -0.064 0.000 0.978 1158 Q CA 0.942 56.728 55.803 -0.028 0.000 0.844 1158 Q CB -0.158 28.617 28.738 0.062 0.000 0.898 1158 Q HN 0.642 nan 8.270 nan 0.000 0.426 1159 W N -0.047 121.249 121.300 -0.006 0.000 2.596 1159 W HA -0.021 4.639 4.660 0.000 0.000 0.255 1159 W C 0.617 177.136 176.519 -0.001 0.000 1.232 1159 W CA -0.336 57.007 57.345 -0.003 0.000 1.230 1159 W CB -1.253 28.206 29.460 -0.002 0.000 1.141 1159 W HN 0.006 nan 8.180 nan 0.000 0.628 1160 C N 0.000 118.937 119.300 -0.606 0.000 2.653 1160 C HA 0.000 4.460 4.460 0.000 0.000 0.325 1160 C CA 0.000 58.678 59.018 -0.567 0.000 1.963 1160 C CB 0.000 27.230 27.740 -0.850 0.000 2.134 1160 C HN 0.000 nan 8.230 nan 0.000 0.568