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 1wc1_1_A DATA FIRST_RESID 1004 DATA SEQUENCE LRPEPRLITI LFSDIVGFTR MSNALQSQGV AELLNEYLGE MTRAVFENQG DATA SEQUENCE TVDKFVGDAI MALYGAPEEM SPSEQVRRAI ATARQMLVAL EKLNQGWQER DATA SEQUENCE GLVGRNEVPP VRFRCGIHQG MAVVGLFGSQ ERSDFTAIGP SVNIAARLQE DATA SEQUENCE ATAPNSIMVS AMVAQYVPDE EIIKREFLEL KGIDEPVMTC VINPNML 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 1004 L HA 0.000 nan 4.340 nan 0.000 0.249 1004 L C 0.000 176.888 176.870 0.030 0.000 1.165 1004 L CA 0.000 54.882 54.840 0.070 0.000 0.813 1004 L CB 0.000 42.116 42.059 0.094 0.000 0.961 1005 R N 2.035 122.517 120.500 -0.030 0.000 2.694 1005 R HA 0.335 4.675 4.340 0.000 0.000 0.268 1005 R C -2.047 174.168 176.300 -0.141 0.000 1.061 1005 R CA -1.235 54.801 56.100 -0.107 0.000 1.133 1005 R CB 0.067 30.314 30.300 -0.088 0.000 1.020 1005 R HN 0.116 nan 8.270 nan 0.000 0.475 1006 P HA -0.049 nan 4.420 nan 0.000 0.263 1006 P C -1.177 176.071 177.300 -0.086 0.000 1.195 1006 P CA 0.504 63.448 63.100 -0.260 0.000 0.762 1006 P CB 0.498 31.876 31.700 -0.537 0.000 0.799 1007 E N 4.012 124.198 120.200 -0.024 0.000 2.392 1007 E HA 0.529 4.879 4.350 0.000 0.000 0.279 1007 E C -3.037 173.580 176.600 0.028 0.000 0.964 1007 E CA -2.682 53.722 56.400 0.007 0.000 0.777 1007 E CB 1.552 31.255 29.700 0.005 0.000 1.249 1007 E HN 0.166 nan 8.360 nan 0.000 0.449 1008 P HA 0.129 nan 4.420 nan 0.000 0.268 1008 P C -0.959 176.360 177.300 0.031 0.000 1.205 1008 P CA -0.122 62.998 63.100 0.033 0.000 0.771 1008 P CB 0.829 32.546 31.700 0.029 0.000 0.858 1009 R N 2.064 122.583 120.500 0.031 0.000 2.634 1009 R HA 0.426 4.766 4.340 0.000 0.000 0.263 1009 R C -1.564 174.751 176.300 0.024 0.000 1.060 1009 R CA -0.903 55.215 56.100 0.031 0.000 0.898 1009 R CB 1.015 31.341 30.300 0.043 0.000 1.253 1009 R HN 0.316 nan 8.270 nan 0.000 0.461 1010 L N 6.422 127.656 121.223 0.019 0.000 2.325 1010 L HA 0.509 4.849 4.340 0.000 0.000 0.284 1010 L C -0.666 176.206 176.870 0.003 0.000 1.089 1010 L CA 0.198 55.042 54.840 0.006 0.000 0.836 1010 L CB 0.415 42.478 42.059 0.007 0.000 1.184 1010 L HN 0.600 nan 8.230 nan 0.000 0.444 1011 I N 0.373 120.939 120.570 -0.008 0.000 3.264 1011 I HA 0.676 4.846 4.170 0.000 0.000 0.315 1011 I C -0.743 175.362 176.117 -0.021 0.000 1.154 1011 I CA -0.701 60.603 61.300 0.006 0.000 0.962 1011 I CB 2.474 40.493 38.000 0.032 0.000 1.265 1011 I HN 0.307 nan 8.210 nan 0.000 0.463 1012 T N 3.117 117.688 114.554 0.027 0.000 2.812 1012 T HA 0.684 5.034 4.350 0.000 0.000 0.282 1012 T C -0.547 174.212 174.700 0.098 0.000 0.990 1012 T CA -0.160 61.952 62.100 0.019 0.000 0.960 1012 T CB 1.246 70.105 68.868 -0.014 0.000 0.948 1012 T HN 0.350 nan 8.240 nan 0.000 0.438 1013 I N 3.474 124.073 120.570 0.048 0.000 2.404 1013 I HA 0.571 4.741 4.170 0.000 0.000 0.293 1013 I C -0.516 175.604 176.117 0.005 0.000 0.992 1013 I CA -0.719 60.582 61.300 0.001 0.000 1.149 1013 I CB 1.701 39.687 38.000 -0.024 0.000 1.315 1013 I HN 0.438 nan 8.210 nan 0.000 0.446 1014 L N 6.110 127.292 121.223 -0.069 0.000 2.362 1014 L HA 0.669 5.009 4.340 0.000 0.000 0.275 1014 L C -1.755 174.999 176.870 -0.193 0.000 0.998 1014 L CA -0.308 54.520 54.840 -0.020 0.000 0.820 1014 L CB 1.333 43.444 42.059 0.086 0.000 1.270 1014 L HN 0.430 nan 8.230 nan 0.000 0.415 1015 F N 2.812 122.798 119.950 0.059 0.000 2.529 1015 F HA 0.544 5.071 4.527 0.000 0.000 0.320 1015 F C -0.015 175.808 175.800 0.037 0.000 1.118 1015 F CA -0.470 57.553 58.000 0.039 0.000 0.915 1015 F CB 2.466 41.492 39.000 0.044 0.000 1.161 1015 F HN 0.509 nan 8.300 nan 0.000 0.445 1016 S N 2.399 118.218 115.700 0.199 0.000 2.521 1016 S HA 0.651 5.121 4.470 0.000 0.000 0.295 1016 S C -1.667 173.014 174.600 0.136 0.000 1.098 1016 S CA -0.667 57.581 58.200 0.080 0.000 0.999 1016 S CB 2.245 65.292 63.200 -0.255 0.000 1.034 1016 S HN 0.630 nan 8.310 nan 0.000 0.483 1017 D N 2.078 122.589 120.400 0.185 0.000 2.970 1017 D HA 0.313 4.953 4.640 0.000 0.000 0.230 1017 D C -0.527 175.880 176.300 0.179 0.000 1.276 1017 D CA -0.493 53.592 54.000 0.142 0.000 0.910 1017 D CB 1.596 42.455 40.800 0.099 0.000 1.590 1017 D HN 0.677 nan 8.370 nan 0.000 0.551 1018 I N 2.350 122.963 120.570 0.072 0.000 2.683 1018 I HA -0.004 4.166 4.170 0.000 0.000 0.286 1018 I C 0.643 176.825 176.117 0.109 0.000 1.175 1018 I CA -0.285 61.053 61.300 0.064 0.000 1.429 1018 I CB 1.039 38.956 38.000 -0.140 0.000 1.371 1018 I HN 0.111 nan 8.210 nan 0.000 0.569 1019 V N 5.935 125.925 119.914 0.126 0.000 2.555 1019 V HA 0.201 4.321 4.120 0.000 0.000 0.286 1019 V C 1.111 177.257 176.094 0.087 0.000 1.044 1019 V CA 0.219 62.576 62.300 0.096 0.000 1.026 1019 V CB 0.734 32.601 31.823 0.073 0.000 0.981 1019 V HN 1.128 nan 8.190 nan 0.000 0.480 1020 G N 4.215 113.060 108.800 0.076 0.000 2.366 1020 G HA2 -0.329 3.631 3.960 0.000 0.000 0.299 1020 G HA3 -0.329 3.631 3.960 0.000 0.000 0.299 1020 G C 0.398 175.334 174.900 0.060 0.000 1.020 1020 G CA 0.746 45.877 45.100 0.052 0.000 1.026 1020 G HN 0.878 nan 8.290 nan 0.000 0.512 1021 F N 0.454 120.375 119.950 -0.049 0.000 2.259 1021 F HA 0.012 4.539 4.527 0.000 0.000 0.298 1021 F C 2.523 178.286 175.800 -0.063 0.000 1.088 1021 F CA 2.146 60.102 58.000 -0.074 0.000 1.358 1021 F CB -0.086 38.867 39.000 -0.078 0.000 1.040 1021 F HN 0.223 nan 8.300 nan 0.000 0.505 1022 T N 0.702 115.253 114.554 -0.005 0.000 2.622 1022 T HA -0.278 4.072 4.350 0.000 0.000 0.266 1022 T C 2.130 176.732 174.700 -0.163 0.000 1.047 1022 T CA 1.928 63.983 62.100 -0.076 0.000 1.159 1022 T CB -0.396 68.470 68.868 -0.004 0.000 0.863 1022 T HN 0.256 nan 8.240 nan 0.000 0.422 1023 R N 0.454 120.883 120.500 -0.120 0.000 2.081 1023 R HA -0.017 4.323 4.340 0.000 0.000 0.235 1023 R C 2.555 178.746 176.300 -0.180 0.000 1.131 1023 R CA 1.605 57.634 56.100 -0.119 0.000 0.960 1023 R CB -0.357 29.897 30.300 -0.077 0.000 0.856 1023 R HN 0.419 nan 8.270 nan 0.000 0.436 1024 M N -0.238 119.216 119.600 -0.243 0.000 2.229 1024 M HA -0.087 4.393 4.480 0.000 0.000 0.264 1024 M C 1.546 177.593 176.300 -0.421 0.000 1.063 1024 M CA 1.659 56.776 55.300 -0.305 0.000 1.114 1024 M CB 0.113 32.523 32.600 -0.316 0.000 1.387 1024 M HN 0.073 nan 8.290 nan 0.000 0.420 1025 S N 0.301 115.656 115.700 -0.575 0.000 2.803 1025 S HA 0.089 4.559 4.470 0.000 0.000 0.228 1025 S C 0.700 175.133 174.600 -0.280 0.000 0.953 1025 S CA 0.168 58.039 58.200 -0.548 0.000 0.983 1025 S CB -0.492 62.278 63.200 -0.718 0.000 0.784 1025 S HN 0.611 nan 8.310 nan 0.000 0.498 1026 N N 0.073 118.642 118.700 -0.218 0.000 2.249 1026 N HA 0.241 4.981 4.740 0.000 0.000 0.239 1026 N C 1.130 176.570 175.510 -0.117 0.000 1.185 1026 N CA 0.659 53.626 53.050 -0.139 0.000 0.825 1026 N CB -0.047 38.374 38.487 -0.111 0.000 1.372 1026 N HN 0.320 nan 8.380 nan 0.000 0.472 1027 A N 0.671 123.414 122.820 -0.130 0.000 2.251 1027 A HA 0.367 4.688 4.320 0.000 0.000 0.209 1027 A C 0.456 177.977 177.584 -0.106 0.000 1.187 1027 A CA 0.265 52.241 52.037 -0.103 0.000 0.823 1027 A CB 0.006 18.948 19.000 -0.096 0.000 0.846 1027 A HN 0.080 nan 8.150 nan 0.000 0.486 1028 L N 1.151 122.295 121.223 -0.131 0.000 2.385 1028 L HA 0.295 4.635 4.340 0.000 0.000 0.273 1028 L C -0.258 176.548 176.870 -0.107 0.000 0.990 1028 L CA -1.193 53.572 54.840 -0.124 0.000 0.821 1028 L CB 1.695 43.656 42.059 -0.163 0.000 1.279 1028 L HN 0.377 nan 8.230 nan 0.000 0.412 1029 Q N 1.694 121.446 119.800 -0.079 0.000 2.333 1029 Q HA -0.030 4.310 4.340 0.000 0.000 0.299 1029 Q C 0.963 176.925 176.000 -0.063 0.000 1.067 1029 Q CA 0.694 56.460 55.803 -0.061 0.000 0.943 1029 Q CB 0.540 29.251 28.738 -0.044 0.000 1.233 1029 Q HN 0.830 nan 8.270 nan 0.000 0.401 1030 S N 1.626 117.296 115.700 -0.051 0.000 2.407 1030 S HA -0.292 4.178 4.470 0.000 0.000 0.235 1030 S C 1.564 176.145 174.600 -0.032 0.000 1.036 1030 S CA 1.468 59.643 58.200 -0.041 0.000 1.013 1030 S CB -0.181 63.003 63.200 -0.025 0.000 0.820 1030 S HN 0.689 nan 8.310 nan 0.000 0.476 1031 Q N 1.604 121.387 119.800 -0.028 0.000 2.020 1031 Q HA -0.039 4.301 4.340 0.000 0.000 0.202 1031 Q C 2.398 178.382 176.000 -0.027 0.000 0.982 1031 Q CA 2.091 57.883 55.803 -0.019 0.000 0.838 1031 Q CB -1.250 27.480 28.738 -0.014 0.000 0.899 1031 Q HN 0.673 nan 8.270 nan 0.000 0.423 1032 G N -0.098 108.674 108.800 -0.046 0.000 2.418 1032 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 1032 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 1032 G C 1.610 176.452 174.900 -0.096 0.000 1.158 1032 G CA 1.035 46.093 45.100 -0.070 0.000 0.771 1032 G HN 0.296 nan 8.290 nan 0.000 0.545 1033 V N 1.661 121.516 119.914 -0.099 0.000 2.332 1033 V HA -0.191 3.929 4.120 0.000 0.000 0.248 1033 V C 3.329 179.410 176.094 -0.022 0.000 1.055 1033 V CA 2.140 64.380 62.300 -0.099 0.000 1.038 1033 V CB -0.919 30.836 31.823 -0.113 0.000 0.651 1033 V HN 0.483 nan 8.190 nan 0.000 0.450 1034 A N -0.391 122.424 122.820 -0.008 0.000 1.898 1034 A HA -0.220 4.100 4.320 0.000 0.000 0.216 1034 A C 2.183 179.777 177.584 0.017 0.000 1.181 1034 A CA 1.804 53.850 52.037 0.015 0.000 0.620 1034 A CB -0.411 18.595 19.000 0.011 0.000 0.819 1034 A HN 0.649 nan 8.150 nan 0.000 0.442 1035 E N -0.409 119.796 120.200 0.008 0.000 2.047 1035 E HA -0.140 4.210 4.350 0.000 0.000 0.191 1035 E C 2.073 178.707 176.600 0.058 0.000 0.987 1035 E CA 1.077 57.499 56.400 0.037 0.000 0.799 1035 E CB -0.312 29.410 29.700 0.036 0.000 0.752 1035 E HN 0.626 nan 8.360 nan 0.000 0.449 1036 L N 1.052 122.246 121.223 -0.049 0.000 1.989 1036 L HA -0.199 4.141 4.340 0.000 0.000 0.211 1036 L C 2.490 179.368 176.870 0.013 0.000 1.071 1036 L CA 0.956 55.687 54.840 -0.183 0.000 0.749 1036 L CB -0.165 41.582 42.059 -0.519 0.000 0.890 1036 L HN 0.152 nan 8.230 nan 0.000 0.431 1037 L N 0.464 121.701 121.223 0.024 0.000 2.042 1037 L HA -0.241 4.099 4.340 0.000 0.000 0.210 1037 L C 2.187 179.125 176.870 0.113 0.000 1.076 1037 L CA 1.837 56.720 54.840 0.071 0.000 0.749 1037 L CB -0.975 41.113 42.059 0.049 0.000 0.893 1037 L HN 0.344 nan 8.230 nan 0.000 0.432 1038 N N -0.260 118.485 118.700 0.074 0.000 2.270 1038 N HA -0.143 4.597 4.740 0.000 0.000 0.181 1038 N C 1.738 177.320 175.510 0.120 0.000 1.016 1038 N CA 1.246 54.325 53.050 0.048 0.000 0.870 1038 N CB -0.045 38.459 38.487 0.028 0.000 0.979 1038 N HN 0.541 nan 8.380 nan 0.000 0.431 1039 E N -0.484 119.851 120.200 0.225 0.000 2.106 1039 E HA -0.177 4.173 4.350 0.000 0.000 0.192 1039 E C 1.576 178.368 176.600 0.320 0.000 0.984 1039 E CA 0.644 57.214 56.400 0.284 0.000 0.806 1039 E CB -0.143 29.828 29.700 0.452 0.000 0.750 1039 E HN 0.406 nan 8.360 nan 0.000 0.458 1040 Y N 1.496 121.988 120.300 0.320 0.000 2.114 1040 Y HA -0.214 4.337 4.550 0.000 0.000 0.284 1040 Y C 1.929 177.881 175.900 0.087 0.000 1.143 1040 Y CA 1.494 59.763 58.100 0.282 0.000 1.135 1040 Y CB -0.234 38.410 38.460 0.306 0.000 0.980 1040 Y HN -0.065 nan 8.280 nan 0.000 0.499 1041 L N -0.231 121.047 121.223 0.091 0.000 2.127 1041 L HA -0.186 4.154 4.340 0.000 0.000 0.211 1041 L C 2.677 179.490 176.870 -0.096 0.000 1.089 1041 L CA 1.214 55.983 54.840 -0.118 0.000 0.757 1041 L CB -1.248 40.643 42.059 -0.280 0.000 0.899 1041 L HN 0.471 nan 8.230 nan 0.000 0.434 1042 G N -0.585 108.199 108.800 -0.026 0.000 2.421 1042 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 1042 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 1042 G C 1.500 176.384 174.900 -0.026 0.000 1.171 1042 G CA 0.311 45.415 45.100 0.006 0.000 0.775 1042 G HN 0.246 nan 8.290 nan 0.000 0.543 1043 E N 0.047 120.208 120.200 -0.065 0.000 2.107 1043 E HA -0.024 4.326 4.350 0.000 0.000 0.191 1043 E C 2.690 179.196 176.600 -0.157 0.000 0.982 1043 E CA 0.597 56.941 56.400 -0.094 0.000 0.809 1043 E CB -0.200 29.441 29.700 -0.099 0.000 0.756 1043 E HN 0.312 nan 8.360 nan 0.000 0.459 1044 M N 0.352 119.784 119.600 -0.280 0.000 2.200 1044 M HA -0.073 4.407 4.480 0.000 0.000 0.265 1044 M C 2.400 178.558 176.300 -0.238 0.000 1.066 1044 M CA 1.572 56.675 55.300 -0.329 0.000 1.127 1044 M CB -1.673 30.584 32.600 -0.572 0.000 1.379 1044 M HN 0.105 nan 8.290 nan 0.000 0.420 1045 T N -1.458 112.983 114.554 -0.188 0.000 2.867 1045 T HA -0.135 4.216 4.350 0.000 0.000 0.268 1045 T C 1.952 176.466 174.700 -0.310 0.000 1.057 1045 T CA 1.142 63.068 62.100 -0.291 0.000 1.136 1045 T CB -0.411 68.380 68.868 -0.129 0.000 0.874 1045 T HN 0.406 nan 8.240 nan 0.000 0.466 1046 R N 1.596 122.046 120.500 -0.083 0.000 2.081 1046 R HA 0.021 4.361 4.340 0.000 0.000 0.235 1046 R C 2.670 178.963 176.300 -0.012 0.000 1.131 1046 R CA 1.428 57.547 56.100 0.031 0.000 0.960 1046 R CB -0.828 29.490 30.300 0.030 0.000 0.856 1046 R HN 0.453 nan 8.270 nan 0.000 0.436 1047 A N 0.547 123.324 122.820 -0.071 0.000 1.908 1047 A HA -0.107 4.213 4.320 0.000 0.000 0.218 1047 A C 2.285 179.841 177.584 -0.048 0.000 1.181 1047 A CA 1.708 53.715 52.037 -0.049 0.000 0.627 1047 A CB -0.551 18.410 19.000 -0.066 0.000 0.818 1047 A HN 0.240 nan 8.150 nan 0.000 0.445 1048 V N -1.047 118.774 119.914 -0.156 0.000 2.261 1048 V HA -0.263 3.857 4.120 0.000 0.000 0.246 1048 V C 2.332 178.363 176.094 -0.105 0.000 1.047 1048 V CA 2.136 64.326 62.300 -0.184 0.000 1.015 1048 V CB -1.116 30.441 31.823 -0.443 0.000 0.642 1048 V HN 0.631 nan 8.190 nan 0.000 0.446 1049 F N 0.448 120.375 119.950 -0.038 0.000 2.126 1049 F HA -0.186 4.341 4.527 0.000 0.000 0.299 1049 F C 2.574 178.361 175.800 -0.021 0.000 1.096 1049 F CA 1.501 59.474 58.000 -0.045 0.000 1.255 1049 F CB -0.312 38.663 39.000 -0.042 0.000 0.997 1049 F HN 0.206 nan 8.300 nan 0.000 0.479 1050 E N -0.209 120.094 120.200 0.171 0.000 2.338 1050 E HA -0.145 4.205 4.350 0.000 0.000 0.197 1050 E C 0.842 177.491 176.600 0.083 0.000 1.007 1050 E CA 0.533 56.993 56.400 0.101 0.000 0.849 1050 E CB -0.203 29.537 29.700 0.067 0.000 0.774 1050 E HN 0.421 nan 8.360 nan 0.000 0.506 1051 N N 0.641 119.401 118.700 0.100 0.000 2.238 1051 N HA 0.033 4.773 4.740 0.000 0.000 0.222 1051 N C -0.497 175.106 175.510 0.156 0.000 1.133 1051 N CA 0.106 53.224 53.050 0.114 0.000 0.854 1051 N CB 0.822 39.384 38.487 0.125 0.000 1.041 1051 N HN 0.114 nan 8.380 nan 0.000 0.510 1052 Q N -0.906 118.965 119.800 0.118 0.000 2.494 1052 Q HA -0.141 4.199 4.340 0.000 0.000 0.266 1052 Q C 0.466 176.480 176.000 0.023 0.000 1.053 1052 Q CA 0.708 56.561 55.803 0.084 0.000 1.029 1052 Q CB -1.619 27.158 28.738 0.065 0.000 1.423 1052 Q HN 0.416 nan 8.270 nan 0.000 0.516 1053 G N -0.425 108.338 108.800 -0.062 0.000 2.547 1053 G HA2 0.540 4.500 3.960 0.000 0.000 0.291 1053 G HA3 0.540 4.500 3.960 0.000 0.000 0.291 1053 G C -0.329 174.359 174.900 -0.355 0.000 1.211 1053 G CA -0.132 44.603 45.100 -0.607 0.000 0.950 1053 G HN 0.018 nan 8.290 nan 0.000 0.504 1054 T N 0.065 114.338 114.554 -0.469 0.000 2.797 1054 T HA 0.382 4.732 4.350 0.000 0.000 0.279 1054 T C -0.062 174.470 174.700 -0.279 0.000 0.991 1054 T CA -0.265 61.705 62.100 -0.216 0.000 0.979 1054 T CB 1.699 70.456 68.868 -0.184 0.000 0.943 1054 T HN 0.258 nan 8.240 nan 0.000 0.444 1055 V N 4.235 124.027 119.914 -0.204 0.000 2.372 1055 V HA 0.089 4.209 4.120 0.000 0.000 0.261 1055 V C 1.412 177.366 176.094 -0.233 0.000 1.055 1055 V CA -0.170 61.937 62.300 -0.322 0.000 0.930 1055 V CB 0.898 32.480 31.823 -0.401 0.000 1.031 1055 V HN 0.937 nan 8.190 nan 0.000 0.479 1056 D N 4.789 125.048 120.400 -0.234 0.000 2.085 1056 D HA -0.036 4.604 4.640 0.000 0.000 0.199 1056 D C 0.751 176.934 176.300 -0.195 0.000 0.981 1056 D CA 1.401 55.318 54.000 -0.140 0.000 0.834 1056 D CB 0.588 41.311 40.800 -0.128 0.000 0.992 1056 D HN 0.760 nan 8.370 nan 0.000 0.457 1057 K N -2.424 117.793 120.400 -0.306 0.000 2.755 1057 K HA 0.345 4.665 4.320 0.000 0.000 0.294 1057 K C -1.471 174.860 176.600 -0.448 0.000 1.060 1057 K CA -0.855 55.211 56.287 -0.368 0.000 0.845 1057 K CB 0.328 32.757 32.500 -0.118 0.000 1.539 1057 K HN -0.095 nan 8.250 nan 0.000 0.379 1058 F N 0.346 120.307 119.950 0.019 0.000 2.522 1058 F HA 0.581 5.109 4.527 0.000 0.000 0.324 1058 F C -0.489 175.328 175.800 0.028 0.000 1.077 1058 F CA -1.190 56.819 58.000 0.016 0.000 0.944 1058 F CB 2.521 41.524 39.000 0.005 0.000 1.175 1058 F HN 0.099 nan 8.300 nan 0.000 0.468 1059 V N 2.897 122.939 119.914 0.215 0.000 2.380 1059 V HA 0.545 4.665 4.120 0.000 0.000 0.268 1059 V C 0.442 176.570 176.094 0.057 0.000 1.008 1059 V CA -0.122 62.250 62.300 0.121 0.000 0.823 1059 V CB 0.235 32.123 31.823 0.107 0.000 1.053 1059 V HN 1.162 nan 8.190 nan 0.000 0.446 1060 G N 4.731 113.549 108.800 0.029 0.000 2.565 1060 G HA2 -0.320 3.641 3.960 0.000 0.000 0.295 1060 G HA3 -0.320 3.641 3.960 0.000 0.000 0.295 1060 G C 0.556 175.329 174.900 -0.212 0.000 1.165 1060 G CA 0.611 45.669 45.100 -0.070 0.000 0.977 1060 G HN 0.879 nan 8.290 nan 0.000 0.546 1061 D N 1.941 122.119 120.400 -0.370 0.000 2.325 1061 D HA 0.561 5.201 4.640 0.000 0.000 0.234 1061 D C 0.808 177.006 176.300 -0.170 0.000 1.122 1061 D CA 1.166 54.837 54.000 -0.547 0.000 0.850 1061 D CB -0.228 40.029 40.800 -0.905 0.000 0.921 1061 D HN 1.175 nan 8.370 nan 0.000 0.513 1062 A N 0.179 122.991 122.820 -0.014 0.000 2.356 1062 A HA 0.709 5.029 4.320 0.000 0.000 0.323 1062 A C -0.599 177.116 177.584 0.217 0.000 1.119 1062 A CA -0.819 51.287 52.037 0.116 0.000 0.790 1062 A CB 1.294 20.372 19.000 0.130 0.000 1.273 1062 A HN 0.203 nan 8.150 nan 0.000 0.452 1063 I N 1.559 122.253 120.570 0.206 0.000 2.465 1063 I HA 0.400 4.570 4.170 0.000 0.000 0.291 1063 I C -0.304 175.837 176.117 0.041 0.000 1.014 1063 I CA -0.173 61.223 61.300 0.159 0.000 1.093 1063 I CB 1.953 40.006 38.000 0.088 0.000 1.267 1063 I HN 0.733 nan 8.210 nan 0.000 0.431 1064 M N 6.142 125.680 119.600 -0.104 0.000 2.167 1064 M HA 0.745 5.225 4.480 0.000 0.000 0.333 1064 M C -1.200 174.887 176.300 -0.355 0.000 1.030 1064 M CA -0.326 54.748 55.300 -0.376 0.000 0.963 1064 M CB 1.441 33.843 32.600 -0.330 0.000 1.589 1064 M HN 0.721 nan 8.290 nan 0.000 0.431 1065 A N 5.926 128.529 122.820 -0.362 0.000 2.386 1065 A HA 0.869 5.189 4.320 0.000 0.000 0.311 1065 A C -1.644 175.779 177.584 -0.268 0.000 1.068 1065 A CA -0.757 51.098 52.037 -0.303 0.000 0.743 1065 A CB 1.368 20.240 19.000 -0.214 0.000 1.258 1065 A HN 0.898 nan 8.150 nan 0.000 0.429 1066 L N 1.129 122.134 121.223 -0.362 0.000 2.354 1066 L HA 0.603 4.943 4.340 0.000 0.000 0.269 1066 L C -1.558 175.023 176.870 -0.482 0.000 1.005 1066 L CA -0.661 54.039 54.840 -0.232 0.000 0.819 1066 L CB 1.909 43.918 42.059 -0.084 0.000 1.311 1066 L HN 0.736 nan 8.230 nan 0.000 0.423 1067 Y N 0.174 120.446 120.300 -0.047 0.000 2.329 1067 Y HA 0.567 5.117 4.550 0.000 0.000 0.328 1067 Y C 0.762 176.643 175.900 -0.032 0.000 0.992 1067 Y CA -0.441 57.633 58.100 -0.043 0.000 1.151 1067 Y CB 2.072 40.495 38.460 -0.062 0.000 1.150 1067 Y HN 0.759 nan 8.280 nan 0.000 0.450 1068 G N 1.280 110.123 108.800 0.071 0.000 2.192 1068 G HA2 0.211 4.171 3.960 0.000 0.000 0.193 1068 G HA3 0.211 4.171 3.960 0.000 0.000 0.193 1068 G C -0.334 174.599 174.900 0.054 0.000 0.999 1068 G CA -0.212 44.918 45.100 0.051 0.000 0.659 1068 G HN 1.268 nan 8.290 nan 0.000 0.503 1069 A N -0.309 122.542 122.820 0.052 0.000 2.577 1069 A HA 0.850 5.170 4.320 0.000 0.000 0.297 1069 A C -1.662 175.914 177.584 -0.013 0.000 1.060 1069 A CA -0.159 51.946 52.037 0.114 0.000 0.697 1069 A CB 1.346 20.523 19.000 0.296 0.000 1.281 1069 A HN 0.085 nan 8.150 nan 0.000 0.402 1070 P HA -0.045 nan 4.420 nan 0.000 0.225 1070 P C 0.382 177.638 177.300 -0.074 0.000 1.156 1070 P CA 0.873 63.858 63.100 -0.192 0.000 0.787 1070 P CB 0.252 31.626 31.700 -0.543 0.000 0.802 1071 E N 1.499 121.645 120.200 -0.089 0.000 2.338 1071 E HA 0.052 4.402 4.350 0.000 0.000 0.272 1071 E C -0.090 176.501 176.600 -0.016 0.000 1.029 1071 E CA -0.470 55.900 56.400 -0.051 0.000 0.872 1071 E CB 0.194 29.858 29.700 -0.060 0.000 1.015 1071 E HN 0.061 nan 8.360 nan 0.000 0.417 1072 E N 3.970 124.166 120.200 -0.007 0.000 2.392 1072 E HA 0.177 4.527 4.350 0.000 0.000 0.264 1072 E C -0.721 175.881 176.600 0.002 0.000 1.024 1072 E CA 0.045 56.447 56.400 0.004 0.000 0.903 1072 E CB 0.514 30.216 29.700 0.003 0.000 0.963 1072 E HN 0.617 nan 8.360 nan 0.000 0.432 1073 M N 2.996 122.599 119.600 0.005 0.000 2.365 1073 M HA 0.182 4.662 4.480 0.000 0.000 0.287 1073 M C -0.886 175.405 176.300 -0.015 0.000 1.154 1073 M CA -0.545 54.755 55.300 0.000 0.000 0.941 1073 M CB 1.851 34.462 32.600 0.018 0.000 1.704 1073 M HN 0.607 nan 8.290 nan 0.000 0.479 1074 S N 3.467 119.149 115.700 -0.029 0.000 2.579 1074 S HA 0.349 4.819 4.470 0.000 0.000 0.275 1074 S C -2.334 172.206 174.600 -0.099 0.000 1.345 1074 S CA -0.723 57.451 58.200 -0.044 0.000 1.031 1074 S CB 0.513 63.691 63.200 -0.038 0.000 0.892 1074 S HN 0.595 nan 8.310 nan 0.000 0.529 1075 P HA -0.139 nan 4.420 nan 0.000 0.215 1075 P C 1.857 178.821 177.300 -0.560 0.000 1.153 1075 P CA 1.822 64.784 63.100 -0.230 0.000 0.853 1075 P CB -0.180 31.468 31.700 -0.086 0.000 0.788 1076 S N -0.928 114.454 115.700 -0.530 0.000 2.368 1076 S HA -0.139 4.331 4.470 0.000 0.000 0.224 1076 S C 1.892 176.283 174.600 -0.348 0.000 1.029 1076 S CA 0.984 58.804 58.200 -0.634 0.000 0.988 1076 S CB -1.077 62.018 63.200 -0.175 0.000 0.838 1076 S HN 0.049 nan 8.310 nan 0.000 0.462 1077 E N 1.622 121.702 120.200 -0.200 0.000 2.150 1077 E HA -0.073 4.277 4.350 0.000 0.000 0.193 1077 E C 2.323 178.844 176.600 -0.133 0.000 0.985 1077 E CA 0.886 57.213 56.400 -0.123 0.000 0.814 1077 E CB -0.419 29.245 29.700 -0.061 0.000 0.752 1077 E HN 0.720 nan 8.360 nan 0.000 0.466 1078 Q N 0.205 119.914 119.800 -0.152 0.000 2.061 1078 Q HA -0.131 4.209 4.340 0.000 0.000 0.204 1078 Q C 2.354 178.201 176.000 -0.255 0.000 0.984 1078 Q CA 1.534 57.265 55.803 -0.121 0.000 0.846 1078 Q CB -0.088 28.593 28.738 -0.094 0.000 0.902 1078 Q HN 0.108 nan 8.270 nan 0.000 0.421 1079 V N 0.733 120.472 119.914 -0.292 0.000 2.307 1079 V HA -0.267 3.853 4.120 0.000 0.000 0.245 1079 V C 2.351 178.315 176.094 -0.216 0.000 1.045 1079 V CA 1.931 64.076 62.300 -0.258 0.000 1.024 1079 V CB -0.602 31.071 31.823 -0.249 0.000 0.651 1079 V HN 0.331 nan 8.190 nan 0.000 0.449 1080 R N 0.079 120.470 120.500 -0.182 0.000 2.096 1080 R HA -0.212 4.128 4.340 0.000 0.000 0.240 1080 R C 2.523 178.738 176.300 -0.141 0.000 1.139 1080 R CA 2.009 58.038 56.100 -0.118 0.000 0.952 1080 R CB -0.199 30.052 30.300 -0.082 0.000 0.854 1080 R HN 0.423 nan 8.270 nan 0.000 0.436 1081 R N -0.361 120.033 120.500 -0.177 0.000 2.075 1081 R HA -0.035 4.305 4.340 0.000 0.000 0.232 1081 R C 2.364 178.417 176.300 -0.412 0.000 1.126 1081 R CA 1.284 57.278 56.100 -0.177 0.000 0.963 1081 R CB -0.279 30.006 30.300 -0.025 0.000 0.858 1081 R HN 0.287 nan 8.270 nan 0.000 0.435 1082 A N 1.135 123.475 122.820 -0.800 0.000 1.902 1082 A HA -0.129 4.191 4.320 0.000 0.000 0.217 1082 A C 2.137 179.507 177.584 -0.357 0.000 1.181 1082 A CA 1.204 52.668 52.037 -0.956 0.000 0.623 1082 A CB -0.449 18.021 19.000 -0.882 0.000 0.818 1082 A HN 0.172 nan 8.150 nan 0.000 0.443 1083 I N -0.302 120.130 120.570 -0.230 0.000 2.252 1083 I HA -0.247 3.923 4.170 0.000 0.000 0.245 1083 I C 2.972 179.051 176.117 -0.064 0.000 1.102 1083 I CA 0.956 62.196 61.300 -0.101 0.000 1.385 1083 I CB -0.360 37.602 38.000 -0.064 0.000 1.064 1083 I HN 0.353 nan 8.210 nan 0.000 0.414 1084 A N 0.459 123.234 122.820 -0.076 0.000 1.940 1084 A HA -0.223 4.097 4.320 0.000 0.000 0.219 1084 A C 2.376 179.951 177.584 -0.014 0.000 1.176 1084 A CA 2.526 54.543 52.037 -0.034 0.000 0.631 1084 A CB -1.101 17.881 19.000 -0.030 0.000 0.814 1084 A HN 0.391 nan 8.150 nan 0.000 0.446 1085 T N 0.273 114.809 114.554 -0.031 0.000 2.674 1085 T HA -0.048 4.303 4.350 0.000 0.000 0.265 1085 T C 2.267 176.979 174.700 0.019 0.000 1.039 1085 T CA 1.775 63.880 62.100 0.008 0.000 1.150 1085 T CB -0.539 68.362 68.868 0.055 0.000 0.864 1085 T HN 0.626 nan 8.240 nan 0.000 0.427 1086 A N 1.666 124.499 122.820 0.023 0.000 1.908 1086 A HA -0.153 4.167 4.320 0.000 0.000 0.218 1086 A C 2.379 180.050 177.584 0.145 0.000 1.181 1086 A CA 1.622 53.718 52.037 0.099 0.000 0.627 1086 A CB -0.520 18.540 19.000 0.099 0.000 0.818 1086 A HN 0.422 nan 8.150 nan 0.000 0.445 1087 R N -1.109 119.438 120.500 0.079 0.000 2.092 1087 R HA -0.125 4.215 4.340 0.000 0.000 0.231 1087 R C 2.530 178.873 176.300 0.073 0.000 1.119 1087 R CA 1.471 57.613 56.100 0.069 0.000 0.970 1087 R CB -0.270 30.050 30.300 0.034 0.000 0.864 1087 R HN 0.770 nan 8.270 nan 0.000 0.440 1088 Q N 0.510 120.343 119.800 0.055 0.000 2.119 1088 Q HA -0.126 4.214 4.340 0.000 0.000 0.201 1088 Q C 2.035 178.074 176.000 0.066 0.000 0.972 1088 Q CA 1.293 57.122 55.803 0.043 0.000 0.847 1088 Q CB 0.105 28.856 28.738 0.022 0.000 0.903 1088 Q HN 0.318 nan 8.270 nan 0.000 0.433 1089 M N 0.027 119.685 119.600 0.096 0.000 2.108 1089 M HA -0.215 4.265 4.480 0.000 0.000 0.261 1089 M C 2.084 178.581 176.300 0.327 0.000 1.066 1089 M CA 1.369 56.750 55.300 0.135 0.000 1.107 1089 M CB -0.181 32.446 32.600 0.045 0.000 1.356 1089 M HN 0.278 nan 8.290 nan 0.000 0.406 1090 L N -0.796 120.633 121.223 0.344 0.000 2.046 1090 L HA -0.191 4.149 4.340 0.000 0.000 0.208 1090 L C 2.411 179.340 176.870 0.098 0.000 1.077 1090 L CA 0.863 55.810 54.840 0.179 0.000 0.747 1090 L CB -0.649 41.435 42.059 0.041 0.000 0.896 1090 L HN 0.134 nan 8.230 nan 0.000 0.432 1091 V N 0.104 120.062 119.914 0.075 0.000 2.295 1091 V HA -0.308 3.812 4.120 0.000 0.000 0.246 1091 V C 2.745 178.855 176.094 0.026 0.000 1.049 1091 V CA 1.893 64.215 62.300 0.036 0.000 1.024 1091 V CB -0.884 30.954 31.823 0.024 0.000 0.648 1091 V HN 0.494 nan 8.190 nan 0.000 0.447 1092 A N -0.400 122.440 122.820 0.034 0.000 1.933 1092 A HA -0.186 4.134 4.320 0.000 0.000 0.218 1092 A C 2.150 179.730 177.584 -0.005 0.000 1.175 1092 A CA 1.956 53.991 52.037 -0.003 0.000 0.628 1092 A CB -0.544 18.446 19.000 -0.018 0.000 0.814 1092 A HN 0.450 nan 8.150 nan 0.000 0.444 1093 L N -0.050 121.225 121.223 0.086 0.000 2.017 1093 L HA -0.161 4.179 4.340 0.000 0.000 0.208 1093 L C 2.332 179.227 176.870 0.041 0.000 1.073 1093 L CA 2.533 57.456 54.840 0.138 0.000 0.745 1093 L CB -0.579 41.654 42.059 0.290 0.000 0.894 1093 L HN 0.472 nan 8.230 nan 0.000 0.432 1094 E N 0.249 120.464 120.200 0.026 0.000 2.085 1094 E HA -0.312 4.038 4.350 0.000 0.000 0.194 1094 E C 2.214 178.790 176.600 -0.040 0.000 0.994 1094 E CA 1.727 58.128 56.400 0.002 0.000 0.801 1094 E CB -0.117 29.583 29.700 0.000 0.000 0.743 1094 E HN 0.605 nan 8.360 nan 0.000 0.453 1095 K N 0.103 120.462 120.400 -0.068 0.000 2.103 1095 K HA -0.056 4.264 4.320 0.000 0.000 0.204 1095 K C 2.527 178.997 176.600 -0.217 0.000 1.052 1095 K CA 0.649 56.871 56.287 -0.108 0.000 0.945 1095 K CB -0.075 32.369 32.500 -0.092 0.000 0.722 1095 K HN 0.115 nan 8.250 nan 0.000 0.443 1096 L N 1.271 122.299 121.223 -0.325 0.000 2.046 1096 L HA -0.193 4.147 4.340 0.000 0.000 0.208 1096 L C 2.129 178.492 176.870 -0.847 0.000 1.077 1096 L CA 1.001 55.384 54.840 -0.762 0.000 0.747 1096 L CB -0.463 41.021 42.059 -0.958 0.000 0.896 1096 L HN 0.267 nan 8.230 nan 0.000 0.432 1097 N N -0.318 118.203 118.700 -0.299 0.000 2.244 1097 N HA -0.170 4.570 4.740 0.000 0.000 0.183 1097 N C 1.843 177.375 175.510 0.037 0.000 1.016 1097 N CA 1.015 54.102 53.050 0.063 0.000 0.866 1097 N CB -0.090 38.491 38.487 0.157 0.000 0.980 1097 N HN 0.473 nan 8.380 nan 0.000 0.430 1098 Q N -0.059 119.713 119.800 -0.046 0.000 2.050 1098 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 1098 Q C 2.162 178.151 176.000 -0.018 0.000 0.980 1098 Q CA 1.530 57.321 55.803 -0.019 0.000 0.840 1098 Q CB -0.350 28.365 28.738 -0.039 0.000 0.898 1098 Q HN 0.374 nan 8.270 nan 0.000 0.424 1099 G N 0.073 108.813 108.800 -0.101 0.000 2.402 1099 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 1099 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 1099 G C 0.794 175.732 174.900 0.063 0.000 1.162 1099 G CA 0.420 45.475 45.100 -0.075 0.000 0.777 1099 G HN 0.303 nan 8.290 nan 0.000 0.539 1100 W N 0.613 121.935 121.300 0.037 0.000 2.402 1100 W HA 0.039 4.699 4.660 0.000 0.000 0.286 1100 W C 2.594 179.127 176.519 0.024 0.000 1.221 1100 W CA 0.875 58.239 57.345 0.033 0.000 1.257 1100 W CB -0.835 28.651 29.460 0.043 0.000 1.120 1100 W HN 0.332 nan 8.180 nan 0.000 0.551 1101 Q N 0.985 120.927 119.800 0.237 0.000 2.050 1101 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 1101 Q C 1.925 177.986 176.000 0.101 0.000 0.980 1101 Q CA 1.821 57.709 55.803 0.141 0.000 0.840 1101 Q CB -0.402 28.396 28.738 0.100 0.000 0.898 1101 Q HN 0.047 nan 8.270 nan 0.000 0.424 1102 E N 0.119 120.372 120.200 0.088 0.000 2.153 1102 E HA -0.141 4.209 4.350 0.000 0.000 0.194 1102 E C 1.559 178.202 176.600 0.072 0.000 0.988 1102 E CA 0.912 57.350 56.400 0.063 0.000 0.811 1102 E CB -0.047 29.680 29.700 0.047 0.000 0.746 1102 E HN 0.392 nan 8.360 nan 0.000 0.466 1103 R N -0.237 120.326 120.500 0.105 0.000 2.335 1103 R HA 0.133 4.473 4.340 0.000 0.000 0.223 1103 R C 0.955 177.303 176.300 0.081 0.000 0.940 1103 R CA 0.451 56.611 56.100 0.100 0.000 1.086 1103 R CB 0.182 30.570 30.300 0.147 0.000 1.073 1103 R HN 0.106 nan 8.270 nan 0.000 0.504 1104 G N 1.489 110.334 108.800 0.075 0.000 2.341 1104 G HA2 -0.266 3.694 3.960 0.000 0.000 0.292 1104 G HA3 -0.266 3.694 3.960 0.000 0.000 0.292 1104 G C 0.398 175.318 174.900 0.034 0.000 1.021 1104 G CA 0.248 45.377 45.100 0.049 0.000 0.905 1104 G HN 0.328 nan 8.290 nan 0.000 0.508 1105 L N -0.660 120.595 121.223 0.055 0.000 2.463 1105 L HA 0.560 4.900 4.340 0.000 0.000 0.219 1105 L C 1.234 178.077 176.870 -0.046 0.000 1.088 1105 L CA 1.391 56.219 54.840 -0.020 0.000 0.849 1105 L CB 0.805 42.830 42.059 -0.056 0.000 1.012 1105 L HN 0.814 nan 8.230 nan 0.000 0.468 1106 V N -5.139 114.798 119.914 0.038 0.000 3.159 1106 V HA 0.858 4.978 4.120 0.000 0.000 0.308 1106 V C 0.751 176.878 176.094 0.055 0.000 1.190 1106 V CA -0.276 62.046 62.300 0.037 0.000 1.037 1106 V CB 0.957 32.842 31.823 0.103 0.000 1.060 1106 V HN 0.202 nan 8.190 nan 0.000 0.437 1107 G N 1.712 110.535 108.800 0.038 0.000 2.377 1107 G HA2 -0.245 3.715 3.960 0.000 0.000 0.250 1107 G HA3 -0.245 3.715 3.960 0.000 0.000 0.250 1107 G C 0.431 175.343 174.900 0.019 0.000 1.039 1107 G CA 0.711 45.832 45.100 0.035 0.000 0.625 1107 G HN 1.026 nan 8.290 nan 0.000 0.526 1108 R N 0.416 120.925 120.500 0.015 0.000 2.598 1108 R HA 0.586 4.926 4.340 0.000 0.000 0.279 1108 R C 0.871 177.166 176.300 -0.008 0.000 0.984 1108 R CA 0.020 56.123 56.100 0.006 0.000 0.999 1108 R CB 1.057 31.363 30.300 0.010 0.000 1.114 1108 R HN 0.553 nan 8.270 nan 0.000 0.493 1109 N N 0.273 118.966 118.700 -0.010 0.000 1.245 1109 N HA -0.239 4.501 4.740 0.000 0.000 0.143 1109 N C -0.380 175.118 175.510 -0.020 0.000 0.849 1109 N CA 1.145 54.184 53.050 -0.018 0.000 0.956 1109 N CB -0.520 37.950 38.487 -0.027 0.000 1.198 1109 N HN 0.623 nan 8.380 nan 0.000 0.541 1110 E N 0.079 120.261 120.200 -0.030 0.000 2.558 1110 E HA 0.251 4.601 4.350 0.000 0.000 0.205 1110 E C -0.796 175.780 176.600 -0.040 0.000 1.006 1110 E CA 0.128 56.509 56.400 -0.031 0.000 0.961 1110 E CB 0.792 30.472 29.700 -0.034 0.000 1.044 1110 E HN 0.300 nan 8.360 nan 0.000 0.465 1111 V N 5.086 124.973 119.914 -0.045 0.000 2.318 1111 V HA 0.202 4.322 4.120 0.000 0.000 0.271 1111 V C -1.976 174.099 176.094 -0.030 0.000 1.030 1111 V CA -1.550 60.716 62.300 -0.057 0.000 0.844 1111 V CB 1.153 32.924 31.823 -0.087 0.000 1.015 1111 V HN 0.032 nan 8.190 nan 0.000 0.460 1112 P HA 0.333 nan 4.420 nan 0.000 0.276 1112 P C -2.767 174.552 177.300 0.031 0.000 1.252 1112 P CA -1.983 61.122 63.100 0.008 0.000 0.802 1112 P CB 0.265 31.969 31.700 0.007 0.000 1.035 1113 P HA -0.020 nan 4.420 nan 0.000 0.266 1113 P C -0.284 177.092 177.300 0.126 0.000 1.193 1113 P CA 0.283 63.456 63.100 0.123 0.000 0.770 1113 P CB 0.136 31.902 31.700 0.110 0.000 0.836 1114 V N 4.957 124.998 119.914 0.212 0.000 2.655 1114 V HA 0.124 4.244 4.120 0.000 0.000 0.300 1114 V C 0.946 177.159 176.094 0.198 0.000 1.044 1114 V CA 0.576 62.996 62.300 0.200 0.000 1.095 1114 V CB -0.138 31.873 31.823 0.313 0.000 0.952 1114 V HN 0.520 nan 8.190 nan 0.000 0.485 1115 R N 3.628 124.215 120.500 0.144 0.000 2.808 1115 R HA 0.775 5.115 4.340 0.000 0.000 0.272 1115 R C -1.297 175.106 176.300 0.172 0.000 0.995 1115 R CA -0.602 55.545 56.100 0.079 0.000 0.917 1115 R CB 2.466 32.774 30.300 0.013 0.000 1.217 1115 R HN 0.669 nan 8.270 nan 0.000 0.471 1116 F N -1.706 118.320 119.950 0.127 0.000 2.626 1116 F HA 0.650 5.177 4.527 0.000 0.000 0.311 1116 F C -0.981 174.882 175.800 0.104 0.000 1.088 1116 F CA -1.361 56.717 58.000 0.129 0.000 0.949 1116 F CB 1.381 40.513 39.000 0.220 0.000 1.322 1116 F HN 0.174 nan 8.300 nan 0.000 0.461 1117 R N 0.976 121.741 120.500 0.442 0.000 2.604 1117 R HA 0.710 5.050 4.340 0.000 0.000 0.287 1117 R C -1.633 174.920 176.300 0.422 0.000 0.970 1117 R CA -0.841 55.440 56.100 0.301 0.000 0.946 1117 R CB 1.804 32.206 30.300 0.170 0.000 1.127 1117 R HN 0.934 nan 8.270 nan 0.000 0.473 1118 C N 1.520 121.019 119.300 0.331 0.000 2.535 1118 C HA 0.784 5.244 4.460 0.000 0.000 0.319 1118 C C -0.139 174.971 174.990 0.200 0.000 1.171 1118 C CA -0.231 58.965 59.018 0.296 0.000 1.394 1118 C CB 0.866 28.831 27.740 0.375 0.000 1.990 1118 C HN 0.968 nan 8.230 nan 0.000 0.466 1119 G N 5.272 114.195 108.800 0.204 0.000 2.495 1119 G HA2 0.786 4.746 3.960 0.000 0.000 0.318 1119 G HA3 0.786 4.746 3.960 0.000 0.000 0.318 1119 G C -1.417 173.596 174.900 0.188 0.000 1.257 1119 G CA -0.436 44.770 45.100 0.177 0.000 0.962 1119 G HN 0.840 nan 8.290 nan 0.000 0.483 1120 I N 1.209 121.869 120.570 0.151 0.000 2.534 1120 I HA 0.376 4.546 4.170 0.000 0.000 0.288 1120 I C -1.005 175.225 176.117 0.188 0.000 1.077 1120 I CA -0.867 60.512 61.300 0.133 0.000 1.051 1120 I CB 2.649 40.682 38.000 0.055 0.000 1.234 1120 I HN 0.613 nan 8.210 nan 0.000 0.425 1121 H N 4.964 124.075 119.070 0.069 0.000 2.851 1121 H HA 0.483 5.039 4.556 0.000 0.000 0.372 1121 H C -1.589 173.772 175.328 0.055 0.000 1.158 1121 H CA -0.522 55.565 56.048 0.065 0.000 1.159 1121 H CB 2.170 31.983 29.762 0.084 0.000 1.757 1121 H HN 0.597 nan 8.280 nan 0.000 0.546 1122 Q N 3.381 122.858 119.800 -0.538 0.000 2.340 1122 Q HA 0.643 4.983 4.340 0.000 0.000 0.268 1122 Q C -1.145 174.475 176.000 -0.633 0.000 1.031 1122 Q CA -0.472 55.084 55.803 -0.413 0.000 0.804 1122 Q CB 1.711 30.361 28.738 -0.147 0.000 1.286 1122 Q HN 1.012 nan 8.270 nan 0.000 0.448 1123 G N 2.173 110.759 108.800 -0.357 0.000 2.342 1123 G HA2 0.250 4.210 3.960 0.000 0.000 0.297 1123 G HA3 0.250 4.210 3.960 0.000 0.000 0.297 1123 G C -1.321 173.543 174.900 -0.059 0.000 1.313 1123 G CA -0.929 44.059 45.100 -0.186 0.000 0.830 1123 G HN 0.456 nan 8.290 nan 0.000 0.506 1124 M N 0.630 120.232 119.600 0.002 0.000 2.238 1124 M HA 0.643 5.123 4.480 0.000 0.000 0.347 1124 M C 0.447 176.765 176.300 0.029 0.000 1.173 1124 M CA -0.214 55.098 55.300 0.020 0.000 1.147 1124 M CB 0.420 33.039 32.600 0.031 0.000 1.547 1124 M HN 1.291 nan 8.290 nan 0.000 0.455 1125 A N 2.784 125.619 122.820 0.025 0.000 2.594 1125 A HA 0.695 5.015 4.320 0.000 0.000 0.295 1125 A C -1.254 176.348 177.584 0.030 0.000 1.071 1125 A CA -0.735 51.317 52.037 0.024 0.000 0.685 1125 A CB 1.342 20.351 19.000 0.016 0.000 1.285 1125 A HN 0.483 nan 8.150 nan 0.000 0.405 1126 V N 1.749 121.687 119.914 0.039 0.000 2.368 1126 V HA 0.444 4.564 4.120 0.000 0.000 0.266 1126 V C -0.274 175.892 176.094 0.119 0.000 1.045 1126 V CA -0.229 62.128 62.300 0.094 0.000 0.899 1126 V CB 0.790 32.709 31.823 0.160 0.000 1.006 1126 V HN 0.617 nan 8.190 nan 0.000 0.470 1127 V N 4.447 124.393 119.914 0.054 0.000 2.555 1127 V HA 1.044 5.164 4.120 0.000 0.000 0.302 1127 V C 0.574 176.528 176.094 -0.233 0.000 1.038 1127 V CA 0.335 62.587 62.300 -0.079 0.000 0.887 1127 V CB 1.173 32.946 31.823 -0.083 0.000 0.991 1127 V HN 1.102 nan 8.190 nan 0.000 0.434 1128 G N 2.983 111.432 108.800 -0.585 0.000 2.367 1128 G HA2 0.262 4.222 3.960 0.000 0.000 0.272 1128 G HA3 0.262 4.222 3.960 0.000 0.000 0.272 1128 G C -1.758 172.802 174.900 -0.566 0.000 1.271 1128 G CA -1.033 43.697 45.100 -0.617 0.000 0.893 1128 G HN 0.575 nan 8.290 nan 0.000 0.485 1129 L N 0.755 121.768 121.223 -0.349 0.000 2.281 1129 L HA 0.600 4.940 4.340 0.000 0.000 0.285 1129 L C -0.818 175.805 176.870 -0.411 0.000 1.074 1129 L CA -0.284 54.441 54.840 -0.191 0.000 0.817 1129 L CB 0.532 42.561 42.059 -0.050 0.000 1.168 1129 L HN 0.331 nan 8.230 nan 0.000 0.434 1130 F N 1.651 121.565 119.950 -0.060 0.000 2.532 1130 F HA 0.825 5.352 4.527 0.000 0.000 0.321 1130 F C 0.779 176.568 175.800 -0.018 0.000 1.089 1130 F CA -0.159 57.814 58.000 -0.045 0.000 0.926 1130 F CB 2.122 41.086 39.000 -0.060 0.000 1.168 1130 F HN 0.595 nan 8.300 nan 0.000 0.459 1131 G N 1.058 109.952 108.800 0.156 0.000 2.247 1131 G HA2 0.321 4.281 3.960 0.000 0.000 0.229 1131 G HA3 0.321 4.281 3.960 0.000 0.000 0.229 1131 G C -1.196 173.735 174.900 0.052 0.000 1.345 1131 G CA -0.360 44.797 45.100 0.094 0.000 1.100 1131 G HN 1.037 nan 8.290 nan 0.000 0.473 1132 S N -1.269 114.453 115.700 0.036 0.000 2.751 1132 S HA 0.605 5.075 4.470 0.000 0.000 0.310 1132 S C 1.006 175.614 174.600 0.014 0.000 1.128 1132 S CA 0.709 58.922 58.200 0.021 0.000 0.931 1132 S CB 1.966 65.179 63.200 0.022 0.000 1.177 1132 S HN 1.256 nan 8.310 nan 0.000 0.530 1133 Q N 0.514 120.319 119.800 0.008 0.000 2.170 1133 Q HA -0.109 4.232 4.340 0.000 0.000 0.203 1133 Q C 1.378 177.384 176.000 0.010 0.000 0.976 1133 Q CA 2.193 57.999 55.803 0.005 0.000 0.858 1133 Q CB -0.579 28.161 28.738 0.002 0.000 0.907 1133 Q HN 0.792 nan 8.270 nan 0.000 0.433 1134 E N -0.389 119.818 120.200 0.013 0.000 2.107 1134 E HA 0.008 4.358 4.350 0.000 0.000 0.191 1134 E C 0.030 176.642 176.600 0.020 0.000 0.982 1134 E CA 0.891 57.300 56.400 0.015 0.000 0.809 1134 E CB 0.183 29.892 29.700 0.015 0.000 0.756 1134 E HN 0.070 nan 8.360 nan 0.000 0.459 1135 R N 0.110 120.625 120.500 0.024 0.000 2.518 1135 R HA 0.390 4.730 4.340 0.000 0.000 0.287 1135 R C -1.693 174.630 176.300 0.039 0.000 1.135 1135 R CA -0.343 55.776 56.100 0.031 0.000 0.967 1135 R CB 0.902 31.221 30.300 0.032 0.000 1.212 1135 R HN 0.038 nan 8.270 nan 0.000 0.422 1136 S N 2.025 117.751 115.700 0.044 0.000 2.588 1136 S HA 0.776 5.246 4.470 0.000 0.000 0.275 1136 S C -1.375 173.269 174.600 0.074 0.000 1.130 1136 S CA -0.884 57.350 58.200 0.058 0.000 0.855 1136 S CB 2.296 65.519 63.200 0.038 0.000 1.116 1136 S HN 0.479 nan 8.310 nan 0.000 0.472 1137 D N 0.317 120.779 120.400 0.103 0.000 2.756 1137 D HA 0.362 5.002 4.640 0.000 0.000 0.226 1137 D C -1.646 174.762 176.300 0.179 0.000 1.186 1137 D CA -0.372 53.704 54.000 0.126 0.000 0.845 1137 D CB 1.901 42.760 40.800 0.098 0.000 1.610 1137 D HN 0.527 nan 8.370 nan 0.000 0.465 1138 F N 1.589 121.569 119.950 0.050 0.000 2.472 1138 F HA 0.367 4.894 4.527 0.000 0.000 0.364 1138 F C 0.399 176.245 175.800 0.077 0.000 1.090 1138 F CA 0.810 58.848 58.000 0.064 0.000 1.188 1138 F CB 0.838 39.846 39.000 0.013 0.000 1.105 1138 F HN 0.110 nan 8.300 nan 0.000 0.536 1139 T N 3.761 118.187 114.554 -0.213 0.000 2.665 1139 T HA 0.764 5.114 4.350 0.000 0.000 0.303 1139 T C -1.712 172.865 174.700 -0.204 0.000 1.334 1139 T CA -0.331 61.700 62.100 -0.113 0.000 1.011 1139 T CB 0.997 69.840 68.868 -0.043 0.000 1.573 1139 T HN 0.811 nan 8.240 nan 0.000 0.492 1140 A N 1.255 123.987 122.820 -0.146 0.000 2.365 1140 A HA 0.889 5.209 4.320 0.000 0.000 0.318 1140 A C -1.151 176.321 177.584 -0.188 0.000 1.091 1140 A CA -0.625 51.335 52.037 -0.128 0.000 0.763 1140 A CB 0.682 19.647 19.000 -0.059 0.000 1.248 1140 A HN 0.736 nan 8.150 nan 0.000 0.442 1141 I N 0.902 121.346 120.570 -0.211 0.000 2.647 1141 I HA 0.736 4.906 4.170 0.000 0.000 0.295 1141 I C 0.387 176.444 176.117 -0.099 0.000 1.078 1141 I CA -0.130 61.026 61.300 -0.240 0.000 1.048 1141 I CB 2.566 40.262 38.000 -0.507 0.000 1.239 1141 I HN 1.141 nan 8.210 nan 0.000 0.421 1142 G N 5.488 114.253 108.800 -0.059 0.000 2.339 1142 G HA2 0.035 3.995 3.960 0.000 0.000 0.381 1142 G HA3 0.035 3.995 3.960 0.000 0.000 0.381 1142 G C -2.734 172.180 174.900 0.024 0.000 1.400 1142 G CA -0.702 44.392 45.100 -0.009 0.000 1.002 1142 G HN 0.360 nan 8.290 nan 0.000 0.633 1143 P HA -0.067 nan 4.420 nan 0.000 0.219 1143 P C 1.762 179.117 177.300 0.092 0.000 1.146 1143 P CA 1.775 64.903 63.100 0.047 0.000 0.808 1143 P CB 0.065 31.789 31.700 0.040 0.000 0.779 1144 S N -0.310 115.475 115.700 0.142 0.000 2.399 1144 S HA -0.074 4.396 4.470 0.000 0.000 0.231 1144 S C 2.037 176.809 174.600 0.288 0.000 1.022 1144 S CA 1.134 59.504 58.200 0.283 0.000 0.983 1144 S CB -0.831 62.485 63.200 0.193 0.000 0.803 1144 S HN 0.033 nan 8.310 nan 0.000 0.480 1145 V N 2.246 122.269 119.914 0.181 0.000 2.379 1145 V HA -0.105 4.015 4.120 0.000 0.000 0.245 1145 V C 2.197 178.428 176.094 0.228 0.000 1.044 1145 V CA 1.735 64.175 62.300 0.233 0.000 1.036 1145 V CB -0.884 31.039 31.823 0.166 0.000 0.664 1145 V HN 0.486 nan 8.190 nan 0.000 0.453 1146 N N 0.657 119.420 118.700 0.104 0.000 2.166 1146 N HA -0.152 4.588 4.740 0.000 0.000 0.186 1146 N C 1.631 177.147 175.510 0.010 0.000 1.019 1146 N CA 1.618 54.681 53.050 0.023 0.000 0.856 1146 N CB -0.264 38.223 38.487 -0.001 0.000 0.993 1146 N HN 0.492 nan 8.380 nan 0.000 0.426 1147 I N 0.123 120.708 120.570 0.024 0.000 2.179 1147 I HA -0.228 3.942 4.170 0.000 0.000 0.242 1147 I C 2.352 178.475 176.117 0.011 0.000 1.088 1147 I CA 1.113 62.374 61.300 -0.065 0.000 1.357 1147 I CB -0.508 37.312 38.000 -0.301 0.000 1.051 1147 I HN 0.241 nan 8.210 nan 0.000 0.409 1148 A N 0.770 123.696 122.820 0.177 0.000 1.908 1148 A HA -0.218 4.103 4.320 0.000 0.000 0.218 1148 A C 2.512 180.247 177.584 0.252 0.000 1.181 1148 A CA 2.055 54.277 52.037 0.308 0.000 0.627 1148 A CB -0.837 18.447 19.000 0.473 0.000 0.818 1148 A HN 0.461 nan 8.150 nan 0.000 0.445 1149 A N -0.762 122.077 122.820 0.031 0.000 1.930 1149 A HA -0.103 4.218 4.320 0.000 0.000 0.217 1149 A C 2.154 179.636 177.584 -0.171 0.000 1.175 1149 A CA 1.331 53.133 52.037 -0.392 0.000 0.627 1149 A CB -0.345 18.238 19.000 -0.695 0.000 0.815 1149 A HN 0.383 nan 8.150 nan 0.000 0.443 1150 R N -0.187 120.261 120.500 -0.087 0.000 2.115 1150 R HA 0.094 4.434 4.340 0.000 0.000 0.226 1150 R C 1.938 178.226 176.300 -0.020 0.000 1.100 1150 R CA 0.742 56.808 56.100 -0.056 0.000 0.980 1150 R CB -0.984 29.288 30.300 -0.046 0.000 0.875 1150 R HN 0.580 nan 8.270 nan 0.000 0.445 1151 L N 0.986 122.212 121.223 0.005 0.000 2.056 1151 L HA -0.152 4.188 4.340 0.000 0.000 0.207 1151 L C 2.821 179.721 176.870 0.049 0.000 1.078 1151 L CA 1.265 56.123 54.840 0.030 0.000 0.749 1151 L CB -0.567 41.524 42.059 0.054 0.000 0.901 1151 L HN 0.185 nan 8.230 nan 0.000 0.433 1152 Q N 1.072 120.911 119.800 0.065 0.000 2.061 1152 Q HA -0.249 4.091 4.340 0.000 0.000 0.204 1152 Q C 1.811 177.842 176.000 0.051 0.000 0.984 1152 Q CA 1.951 57.806 55.803 0.087 0.000 0.846 1152 Q CB -0.060 28.742 28.738 0.107 0.000 0.902 1152 Q HN 0.600 nan 8.270 nan 0.000 0.421 1153 E N -0.065 120.139 120.200 0.006 0.000 2.204 1153 E HA -0.092 4.258 4.350 0.000 0.000 0.194 1153 E C 1.801 178.409 176.600 0.012 0.000 0.989 1153 E CA 0.799 57.200 56.400 0.001 0.000 0.824 1153 E CB -0.039 29.644 29.700 -0.028 0.000 0.756 1153 E HN 0.461 nan 8.360 nan 0.000 0.477 1154 A N 1.025 123.853 122.820 0.013 0.000 2.021 1154 A HA -0.012 4.308 4.320 0.000 0.000 0.216 1154 A C 1.621 179.218 177.584 0.022 0.000 1.163 1154 A CA 0.550 52.596 52.037 0.015 0.000 0.676 1154 A CB 0.008 19.015 19.000 0.011 0.000 0.818 1154 A HN 0.136 nan 8.150 nan 0.000 0.453 1155 T N -0.019 114.554 114.554 0.032 0.000 2.849 1155 T HA 0.522 4.872 4.350 0.000 0.000 0.284 1155 T C 0.396 175.114 174.700 0.030 0.000 1.004 1155 T CA 0.029 62.149 62.100 0.033 0.000 1.021 1155 T CB 0.645 69.540 68.868 0.047 0.000 1.013 1155 T HN 0.537 nan 8.240 nan 0.000 0.527 1156 A N 4.029 126.861 122.820 0.020 0.000 2.386 1156 A HA 0.541 4.861 4.320 0.000 0.000 0.248 1156 A C -2.347 175.240 177.584 0.005 0.000 1.082 1156 A CA -1.365 50.679 52.037 0.011 0.000 0.789 1156 A CB -0.471 18.530 19.000 0.002 0.000 1.025 1156 A HN 0.629 nan 8.150 nan 0.000 0.490 1157 P HA 0.015 nan 4.420 nan 0.000 0.264 1157 P C -0.030 177.225 177.300 -0.076 0.000 1.183 1157 P CA 0.728 63.817 63.100 -0.019 0.000 0.763 1157 P CB -0.001 31.694 31.700 -0.009 0.000 0.807 1158 N N -0.879 117.717 118.700 -0.173 0.000 2.747 1158 N HA -0.155 4.585 4.740 0.000 0.000 0.249 1158 N C -0.494 174.906 175.510 -0.184 0.000 1.107 1158 N CA 0.493 53.360 53.050 -0.304 0.000 0.707 1158 N CB -0.918 37.435 38.487 -0.224 0.000 1.054 1158 N HN 0.586 nan 8.380 nan 0.000 0.555 1159 S N -0.299 115.345 115.700 -0.093 0.000 2.634 1159 S HA 0.815 5.285 4.470 0.000 0.000 0.296 1159 S C -0.464 174.158 174.600 0.036 0.000 1.104 1159 S CA -0.878 57.306 58.200 -0.025 0.000 0.920 1159 S CB 2.498 65.694 63.200 -0.006 0.000 1.111 1159 S HN 0.211 nan 8.310 nan 0.000 0.493 1160 I N 1.773 122.372 120.570 0.048 0.000 2.411 1160 I HA 0.384 4.554 4.170 0.000 0.000 0.284 1160 I C -0.504 175.649 176.117 0.060 0.000 1.012 1160 I CA -0.358 60.991 61.300 0.082 0.000 1.119 1160 I CB 1.642 39.689 38.000 0.079 0.000 1.261 1160 I HN 0.610 nan 8.210 nan 0.000 0.448 1161 M N 8.386 128.028 119.600 0.071 0.000 2.268 1161 M HA 0.673 5.153 4.480 0.000 0.000 0.344 1161 M C -0.996 175.342 176.300 0.063 0.000 1.106 1161 M CA -0.609 54.722 55.300 0.053 0.000 1.010 1161 M CB 1.632 34.260 32.600 0.046 0.000 1.649 1161 M HN 0.484 nan 8.290 nan 0.000 0.443 1162 V N 1.725 121.670 119.914 0.050 0.000 3.126 1162 V HA 0.843 4.963 4.120 0.000 0.000 0.314 1162 V C -0.274 175.856 176.094 0.061 0.000 1.138 1162 V CA -0.622 61.720 62.300 0.070 0.000 1.034 1162 V CB 1.619 33.480 31.823 0.062 0.000 1.075 1162 V HN 0.948 nan 8.190 nan 0.000 0.442 1163 S N 1.307 117.074 115.700 0.112 0.000 2.681 1163 S HA 0.697 5.167 4.470 0.000 0.000 0.270 1163 S C 1.353 175.998 174.600 0.076 0.000 1.209 1163 S CA -0.029 58.232 58.200 0.101 0.000 0.988 1163 S CB 1.206 64.559 63.200 0.256 0.000 1.006 1163 S HN 1.950 nan 8.310 nan 0.000 0.558 1164 A N 0.710 123.552 122.820 0.036 0.000 1.940 1164 A HA -0.100 4.220 4.320 0.000 0.000 0.219 1164 A C 2.095 179.706 177.584 0.045 0.000 1.176 1164 A CA 1.991 54.031 52.037 0.004 0.000 0.631 1164 A CB -1.024 17.960 19.000 -0.027 0.000 0.814 1164 A HN 0.866 nan 8.150 nan 0.000 0.446 1165 M N -0.060 119.604 119.600 0.106 0.000 2.080 1165 M HA -0.112 4.368 4.480 0.000 0.000 0.260 1165 M C 1.922 178.309 176.300 0.145 0.000 1.068 1165 M CA 2.020 57.388 55.300 0.112 0.000 1.109 1165 M CB -0.709 31.968 32.600 0.128 0.000 1.342 1165 M HN 0.120 nan 8.290 nan 0.000 0.405 1166 V N 0.490 120.493 119.914 0.149 0.000 2.343 1166 V HA -0.225 3.895 4.120 0.000 0.000 0.247 1166 V C 2.537 178.725 176.094 0.156 0.000 1.051 1166 V CA 1.765 64.162 62.300 0.163 0.000 1.036 1166 V CB -1.742 30.142 31.823 0.102 0.000 0.654 1166 V HN 0.652 nan 8.190 nan 0.000 0.451 1167 A N -0.735 122.131 122.820 0.078 0.000 2.070 1167 A HA -0.221 4.099 4.320 0.000 0.000 0.220 1167 A C 2.113 179.690 177.584 -0.011 0.000 1.159 1167 A CA 1.260 53.316 52.037 0.031 0.000 0.656 1167 A CB -0.381 18.618 19.000 -0.003 0.000 0.800 1167 A HN 0.543 nan 8.150 nan 0.000 0.453 1168 Q N -1.185 118.576 119.800 -0.065 0.000 2.226 1168 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 1168 Q C 0.776 176.563 176.000 -0.355 0.000 0.975 1168 Q CA 1.419 57.074 55.803 -0.247 0.000 0.866 1168 Q CB -0.435 28.063 28.738 -0.400 0.000 0.915 1168 Q HN 0.923 nan 8.270 nan 0.000 0.440 1169 Y N -0.884 119.408 120.300 -0.014 0.000 2.457 1169 Y HA 0.181 4.731 4.550 0.000 0.000 0.263 1169 Y C 0.452 176.341 175.900 -0.018 0.000 1.164 1169 Y CA -0.372 57.718 58.100 -0.016 0.000 1.274 1169 Y CB 0.954 39.401 38.460 -0.022 0.000 1.097 1169 Y HN -0.256 nan 8.280 nan 0.000 0.523 1170 V N 2.178 122.142 119.914 0.083 0.000 2.435 1170 V HA 0.307 4.427 4.120 0.000 0.000 0.290 1170 V C -2.136 173.968 176.094 0.017 0.000 1.030 1170 V CA -2.570 59.759 62.300 0.049 0.000 0.881 1170 V CB 1.409 33.254 31.823 0.037 0.000 0.983 1170 V HN -0.046 nan 8.190 nan 0.000 0.445 1171 P HA 0.050 nan 4.420 nan 0.000 0.265 1171 P C 0.526 177.824 177.300 -0.002 0.000 1.187 1171 P CA 0.056 63.159 63.100 0.004 0.000 0.766 1171 P CB 0.531 32.236 31.700 0.007 0.000 0.820 1172 D N 2.143 122.539 120.400 -0.008 0.000 2.149 1172 D HA -0.174 4.466 4.640 0.000 0.000 0.198 1172 D C 1.514 177.810 176.300 -0.007 0.000 0.990 1172 D CA 1.220 55.214 54.000 -0.011 0.000 0.839 1172 D CB 0.008 40.801 40.800 -0.012 0.000 0.948 1172 D HN 0.574 nan 8.370 nan 0.000 0.460 1173 E N 0.957 121.154 120.200 -0.004 0.000 2.338 1173 E HA -0.155 4.195 4.350 0.000 0.000 0.197 1173 E C 1.120 177.719 176.600 -0.002 0.000 1.007 1173 E CA 0.681 57.079 56.400 -0.003 0.000 0.849 1173 E CB -0.463 29.236 29.700 -0.001 0.000 0.774 1173 E HN 0.423 nan 8.360 nan 0.000 0.506 1174 E N 0.371 120.571 120.200 -0.001 0.000 2.474 1174 E HA 0.216 4.566 4.350 0.000 0.000 0.195 1174 E C 0.136 176.736 176.600 -0.000 0.000 1.039 1174 E CA -0.186 56.215 56.400 0.001 0.000 0.881 1174 E CB 0.383 30.086 29.700 0.005 0.000 0.970 1174 E HN 0.228 nan 8.360 nan 0.000 0.486 1175 I N 1.792 122.360 120.570 -0.004 0.000 2.291 1175 I HA 0.129 4.299 4.170 0.000 0.000 0.290 1175 I C 1.101 177.213 176.117 -0.009 0.000 1.050 1175 I CA -0.201 61.095 61.300 -0.007 0.000 1.245 1175 I CB 0.927 38.918 38.000 -0.014 0.000 1.405 1175 I HN 0.036 nan 8.210 nan 0.000 0.478 1176 I N 4.556 125.122 120.570 -0.007 0.000 2.193 1176 I HA -0.065 4.105 4.170 0.000 0.000 0.240 1176 I C 1.103 177.214 176.117 -0.010 0.000 1.084 1176 I CA 1.191 62.487 61.300 -0.007 0.000 1.365 1176 I CB -0.034 37.963 38.000 -0.005 0.000 1.064 1176 I HN 0.513 nan 8.210 nan 0.000 0.410 1177 K N 0.880 121.272 120.400 -0.014 0.000 2.525 1177 K HA 0.489 4.809 4.320 0.000 0.000 0.254 1177 K C -1.175 175.405 176.600 -0.033 0.000 0.934 1177 K CA -0.629 55.647 56.287 -0.018 0.000 0.802 1177 K CB 1.926 34.419 32.500 -0.012 0.000 1.295 1177 K HN -0.065 nan 8.250 nan 0.000 0.433 1178 R N 2.327 122.800 120.500 -0.045 0.000 2.387 1178 R HA 0.317 4.657 4.340 0.000 0.000 0.314 1178 R C -1.150 175.097 176.300 -0.088 0.000 0.958 1178 R CA -0.721 55.330 56.100 -0.083 0.000 0.846 1178 R CB 1.858 32.103 30.300 -0.092 0.000 1.147 1178 R HN 0.689 nan 8.270 nan 0.000 0.447 1179 E N 3.497 123.622 120.200 -0.126 0.000 2.388 1179 E HA 0.155 4.505 4.350 0.000 0.000 0.289 1179 E C -1.421 175.119 176.600 -0.101 0.000 0.944 1179 E CA -0.601 55.752 56.400 -0.078 0.000 0.792 1179 E CB 1.116 30.809 29.700 -0.011 0.000 1.239 1179 E HN 0.349 nan 8.360 nan 0.000 0.412 1180 F N 3.693 123.643 119.950 0.000 0.000 2.456 1180 F HA 0.358 4.885 4.527 0.000 0.000 0.358 1180 F C 0.096 175.893 175.800 -0.005 0.000 1.095 1180 F CA 0.114 58.112 58.000 -0.002 0.000 1.216 1180 F CB 0.680 39.678 39.000 -0.003 0.000 1.125 1180 F HN 0.261 nan 8.300 nan 0.000 0.549 1181 L N 3.340 124.683 121.223 0.201 0.000 2.388 1181 L HA 0.383 4.723 4.340 0.000 0.000 0.264 1181 L C -0.665 176.259 176.870 0.089 0.000 0.998 1181 L CA -0.943 53.961 54.840 0.107 0.000 0.817 1181 L CB 2.300 44.391 42.059 0.054 0.000 1.338 1181 L HN 0.495 nan 8.230 nan 0.000 0.414 1182 E N 3.578 123.809 120.200 0.052 0.000 2.089 1182 E HA 0.386 4.736 4.350 0.000 0.000 0.284 1182 E C -1.116 175.493 176.600 0.016 0.000 1.023 1182 E CA -0.300 56.118 56.400 0.029 0.000 0.819 1182 E CB 1.146 30.854 29.700 0.014 0.000 1.076 1182 E HN 0.323 nan 8.360 nan 0.000 0.396 1183 L N 3.296 124.525 121.223 0.009 0.000 2.307 1183 L HA 0.329 4.669 4.340 0.000 0.000 0.282 1183 L C 0.478 177.341 176.870 -0.011 0.000 1.051 1183 L CA -0.811 54.026 54.840 -0.006 0.000 0.804 1183 L CB 1.048 43.097 42.059 -0.017 0.000 1.197 1183 L HN 0.357 nan 8.230 nan 0.000 0.431 1184 K N 1.909 122.300 120.400 -0.016 0.000 2.472 1184 K HA 0.147 4.467 4.320 0.000 0.000 0.280 1184 K C 1.010 177.598 176.600 -0.020 0.000 1.028 1184 K CA 1.120 57.396 56.287 -0.018 0.000 1.045 1184 K CB 0.246 32.733 32.500 -0.023 0.000 0.902 1184 K HN 0.851 nan 8.250 nan 0.000 0.478 1185 G N 3.512 112.303 108.800 -0.015 0.000 2.258 1185 G HA2 -0.243 3.717 3.960 0.000 0.000 0.233 1185 G HA3 -0.243 3.717 3.960 0.000 0.000 0.233 1185 G C -0.178 174.716 174.900 -0.010 0.000 1.006 1185 G CA 0.138 45.230 45.100 -0.014 0.000 0.620 1185 G HN 0.547 nan 8.290 nan 0.000 0.511 1186 I N 2.371 122.936 120.570 -0.009 0.000 2.359 1186 I HA 0.427 4.597 4.170 0.000 0.000 0.294 1186 I C 0.957 177.072 176.117 -0.002 0.000 0.987 1186 I CA -0.814 60.483 61.300 -0.005 0.000 1.225 1186 I CB 1.445 39.440 38.000 -0.007 0.000 1.366 1186 I HN -0.015 nan 8.210 nan 0.000 0.466 1187 D N 3.674 124.074 120.400 -0.001 0.000 2.088 1187 D HA -0.082 4.558 4.640 0.000 0.000 0.196 1187 D C 0.516 176.812 176.300 -0.007 0.000 0.983 1187 D CA 1.244 55.242 54.000 -0.004 0.000 0.846 1187 D CB 0.052 40.850 40.800 -0.004 0.000 0.992 1187 D HN 0.493 nan 8.370 nan 0.000 0.448 1188 E N 1.660 121.858 120.200 -0.003 0.000 2.415 1188 E HA 0.132 4.482 4.350 0.000 0.000 0.262 1188 E C -2.088 174.518 176.600 0.010 0.000 1.038 1188 E CA -1.230 55.165 56.400 -0.008 0.000 0.921 1188 E CB 0.006 29.708 29.700 0.004 0.000 0.950 1188 E HN 0.065 nan 8.360 nan 0.000 0.438 1189 P HA 0.008 nan 4.420 nan 0.000 0.269 1189 P C -0.716 176.711 177.300 0.211 0.000 1.209 1189 P CA -0.011 63.124 63.100 0.058 0.000 0.776 1189 P CB 0.552 32.204 31.700 -0.081 0.000 0.876 1190 V N 3.784 123.838 119.914 0.234 0.000 2.417 1190 V HA 0.305 4.425 4.120 0.000 0.000 0.291 1190 V C 0.180 176.363 176.094 0.148 0.000 1.024 1190 V CA -0.681 61.726 62.300 0.179 0.000 0.861 1190 V CB 1.326 33.169 31.823 0.033 0.000 0.985 1190 V HN 0.520 nan 8.190 nan 0.000 0.436 1191 M N 6.060 125.639 119.600 -0.034 0.000 2.188 1191 M HA 0.409 4.889 4.480 0.000 0.000 0.354 1191 M C 0.180 176.354 176.300 -0.209 0.000 1.342 1191 M CA 0.299 55.322 55.300 -0.462 0.000 1.117 1191 M CB 0.539 32.745 32.600 -0.658 0.000 1.670 1191 M HN 0.887 nan 8.290 nan 0.000 0.466 1192 T N 2.507 116.951 114.554 -0.184 0.000 2.912 1192 T HA 0.827 5.177 4.350 0.000 0.000 0.288 1192 T C -0.963 173.685 174.700 -0.086 0.000 1.030 1192 T CA -0.852 61.195 62.100 -0.088 0.000 1.020 1192 T CB 1.083 69.926 68.868 -0.041 0.000 1.056 1192 T HN 0.750 nan 8.240 nan 0.000 0.480 1193 C N 2.430 121.704 119.300 -0.043 0.000 2.446 1193 C HA 0.628 5.088 4.460 0.000 0.000 0.329 1193 C C 0.038 175.023 174.990 -0.008 0.000 1.166 1193 C CA -0.880 58.118 59.018 -0.033 0.000 1.341 1193 C CB 0.853 28.575 27.740 -0.030 0.000 1.970 1193 C HN 0.880 nan 8.230 nan 0.000 0.452 1194 V N 5.382 125.291 119.914 -0.008 0.000 2.461 1194 V HA 0.387 4.507 4.120 0.000 0.000 0.275 1194 V C 0.365 176.461 176.094 0.004 0.000 1.047 1194 V CA 0.032 62.334 62.300 0.004 0.000 0.955 1194 V CB 0.828 32.652 31.823 0.002 0.000 0.988 1194 V HN 0.784 nan 8.190 nan 0.000 0.471 1195 I N 1.877 122.454 120.570 0.011 0.000 2.607 1195 I HA 0.563 4.733 4.170 0.000 0.000 0.305 1195 I C 0.368 176.490 176.117 0.008 0.000 0.995 1195 I CA -0.755 60.550 61.300 0.010 0.000 1.148 1195 I CB 1.322 39.330 38.000 0.015 0.000 1.323 1195 I HN 0.460 nan 8.210 nan 0.000 0.461 1196 N N 5.766 124.469 118.700 0.005 0.000 2.411 1196 N HA 0.059 4.799 4.740 0.000 0.000 0.265 1196 N C -1.549 173.965 175.510 0.006 0.000 1.266 1196 N CA -1.039 52.013 53.050 0.003 0.000 0.889 1196 N CB 0.970 39.459 38.487 0.002 0.000 1.069 1196 N HN 0.548 nan 8.380 nan 0.000 0.476 1197 P HA -0.036 nan 4.420 nan 0.000 0.233 1197 P C -0.689 176.615 177.300 0.007 0.000 1.167 1197 P CA 0.556 63.659 63.100 0.005 0.000 0.770 1197 P CB 0.264 31.956 31.700 -0.012 0.000 0.837 1198 N N 0.481 119.183 118.700 0.004 0.000 2.499 1198 N HA 0.245 4.985 4.740 0.000 0.000 0.281 1198 N C 0.170 175.684 175.510 0.007 0.000 1.098 1198 N CA -0.280 52.773 53.050 0.004 0.000 0.979 1198 N CB 0.226 38.713 38.487 0.001 0.000 1.121 1198 N HN -0.068 nan 8.380 nan 0.000 0.466 1199 M N 2.908 122.513 119.600 0.008 0.000 2.922 1199 M HA 0.289 4.769 4.480 0.000 0.000 0.294 1199 M C -0.179 176.124 176.300 0.005 0.000 1.556 1199 M CA 0.372 55.676 55.300 0.007 0.000 1.568 1199 M CB -0.991 31.614 32.600 0.008 0.000 1.462 1199 M HN 0.530 nan 8.290 nan 0.000 0.489 1200 L N 0.000 121.225 121.223 0.004 0.000 2.949 1200 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1200 L CA 0.000 nan 54.840 nan 0.000 0.813 1200 L CB 0.000 nan 42.059 nan 0.000 0.961 1200 L HN 0.000 nan 8.230 nan 0.000 0.502