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 1wc0_1_B DATA FIRST_RESID 1004 DATA SEQUENCE MRPEPRLITI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1004 M C 0.000 176.347 176.300 0.078 0.000 1.140 1004 M CA 0.000 55.367 55.300 0.112 0.000 0.988 1004 M CB 0.000 32.635 32.600 0.058 0.000 1.302 1005 R N 4.348 124.852 120.500 0.008 0.000 2.486 1005 R HA 0.127 4.468 4.340 0.000 0.000 0.303 1005 R C -2.336 173.920 176.300 -0.073 0.000 0.958 1005 R CA -0.731 55.337 56.100 -0.053 0.000 1.077 1005 R CB -0.134 30.140 30.300 -0.044 0.000 0.921 1005 R HN 0.102 nan 8.270 nan 0.000 0.406 1006 P HA -0.085 nan 4.420 nan 0.000 0.261 1006 P C -0.768 176.485 177.300 -0.080 0.000 1.173 1006 P CA 0.641 63.609 63.100 -0.221 0.000 0.760 1006 P CB 0.322 31.686 31.700 -0.560 0.000 0.783 1007 E N 3.704 123.899 120.200 -0.008 0.000 2.392 1007 E HA 0.513 4.863 4.350 0.000 0.000 0.279 1007 E C -3.071 173.554 176.600 0.042 0.000 0.964 1007 E CA -2.664 53.746 56.400 0.017 0.000 0.777 1007 E CB 1.747 31.457 29.700 0.018 0.000 1.249 1007 E HN 0.167 nan 8.360 nan 0.000 0.449 1008 P HA 0.170 nan 4.420 nan 0.000 0.276 1008 P C -1.017 176.305 177.300 0.038 0.000 1.243 1008 P CA -0.192 62.933 63.100 0.042 0.000 0.768 1008 P CB 0.915 32.637 31.700 0.036 0.000 0.856 1009 R N 3.006 123.530 120.500 0.038 0.000 2.643 1009 R HA 0.429 4.769 4.340 0.000 0.000 0.269 1009 R C -1.433 174.885 176.300 0.028 0.000 1.037 1009 R CA -1.051 55.070 56.100 0.036 0.000 0.894 1009 R CB 1.402 31.730 30.300 0.046 0.000 1.238 1009 R HN 0.321 nan 8.270 nan 0.000 0.459 1010 L N 6.380 127.617 121.223 0.023 0.000 2.325 1010 L HA 0.417 4.758 4.340 0.000 0.000 0.284 1010 L C -0.559 176.317 176.870 0.011 0.000 1.089 1010 L CA 0.232 55.080 54.840 0.012 0.000 0.836 1010 L CB 0.308 42.375 42.059 0.014 0.000 1.184 1010 L HN 0.585 nan 8.230 nan 0.000 0.444 1011 I N 0.509 121.081 120.570 0.003 0.000 3.322 1011 I HA 0.686 4.856 4.170 0.000 0.000 0.313 1011 I C -0.716 175.401 176.117 0.000 0.000 1.129 1011 I CA -0.699 60.613 61.300 0.019 0.000 0.963 1011 I CB 2.452 40.475 38.000 0.037 0.000 1.273 1011 I HN 0.324 nan 8.210 nan 0.000 0.473 1012 T N 3.178 117.764 114.554 0.054 0.000 2.809 1012 T HA 0.643 4.993 4.350 0.000 0.000 0.284 1012 T C -0.497 174.285 174.700 0.136 0.000 0.992 1012 T CA -0.136 61.995 62.100 0.052 0.000 0.957 1012 T CB 1.051 69.933 68.868 0.022 0.000 0.942 1012 T HN 0.315 nan 8.240 nan 0.000 0.439 1013 I N 3.408 124.035 120.570 0.094 0.000 2.392 1013 I HA 0.531 4.702 4.170 0.000 0.000 0.295 1013 I C -0.357 175.816 176.117 0.094 0.000 0.985 1013 I CA -0.663 60.681 61.300 0.073 0.000 1.221 1013 I CB 1.445 39.489 38.000 0.074 0.000 1.366 1013 I HN 0.460 nan 8.210 nan 0.000 0.467 1014 L N 6.285 127.514 121.223 0.009 0.000 2.376 1014 L HA 0.604 4.944 4.340 0.000 0.000 0.275 1014 L C -1.684 175.126 176.870 -0.101 0.000 0.987 1014 L CA -0.298 54.583 54.840 0.068 0.000 0.828 1014 L CB 0.859 43.041 42.059 0.205 0.000 1.249 1014 L HN 0.383 nan 8.230 nan 0.000 0.409 1015 F N 3.164 123.187 119.950 0.123 0.000 2.458 1015 F HA 0.588 5.115 4.527 0.000 0.000 0.336 1015 F C 0.307 176.158 175.800 0.085 0.000 1.114 1015 F CA -0.319 57.734 58.000 0.088 0.000 0.987 1015 F CB 2.326 41.364 39.000 0.063 0.000 1.130 1015 F HN 0.498 nan 8.300 nan 0.000 0.458 1016 S N 1.715 117.546 115.700 0.217 0.000 2.570 1016 S HA 0.817 5.287 4.470 0.000 0.000 0.286 1016 S C -1.684 172.865 174.600 -0.085 0.000 1.099 1016 S CA -0.628 57.586 58.200 0.023 0.000 0.913 1016 S CB 2.580 65.777 63.200 -0.005 0.000 1.085 1016 S HN 0.585 nan 8.310 nan 0.000 0.480 1017 D N 0.001 120.222 120.400 -0.299 0.000 2.663 1017 D HA 0.492 5.132 4.640 0.000 0.000 0.233 1017 D C -1.090 175.021 176.300 -0.315 0.000 1.240 1017 D CA -0.595 53.287 54.000 -0.197 0.000 0.774 1017 D CB 1.611 42.370 40.800 -0.069 0.000 1.443 1017 D HN 0.842 nan 8.370 nan 0.000 0.441 1018 I N -0.633 119.790 120.570 -0.244 0.000 2.603 1018 I HA 0.818 4.988 4.170 0.000 0.000 0.300 1018 I C -1.007 175.044 176.117 -0.110 0.000 1.017 1018 I CA -1.048 60.118 61.300 -0.223 0.000 1.098 1018 I CB 2.078 39.846 38.000 -0.387 0.000 1.279 1018 I HN 0.086 nan 8.210 nan 0.000 0.437 1019 V N 4.206 124.094 119.914 -0.043 0.000 2.487 1019 V HA 0.758 4.878 4.120 0.000 0.000 0.298 1019 V C 0.688 176.787 176.094 0.008 0.000 1.028 1019 V CA 0.333 62.628 62.300 -0.008 0.000 0.860 1019 V CB 0.867 32.692 31.823 0.003 0.000 0.991 1019 V HN 1.225 nan 8.190 nan 0.000 0.427 1020 G N 3.442 112.247 108.800 0.009 0.000 2.205 1020 G HA2 -0.251 3.709 3.960 0.000 0.000 0.180 1020 G HA3 -0.251 3.709 3.960 0.000 0.000 0.180 1020 G C 0.418 175.298 174.900 -0.034 0.000 1.004 1020 G CA 0.293 45.387 45.100 -0.010 0.000 0.670 1020 G HN 0.705 nan 8.290 nan 0.000 0.496 1021 F N 2.769 122.619 119.950 -0.167 0.000 2.060 1021 F HA -0.008 4.519 4.527 0.000 0.000 0.295 1021 F C 2.823 178.510 175.800 -0.188 0.000 1.120 1021 F CA 3.130 60.993 58.000 -0.229 0.000 1.205 1021 F CB -0.675 38.173 39.000 -0.255 0.000 0.986 1021 F HN 0.286 nan 8.300 nan 0.000 0.470 1022 T N -0.836 113.499 114.554 -0.365 0.000 2.746 1022 T HA -0.267 4.084 4.350 0.000 0.000 0.267 1022 T C 2.174 176.669 174.700 -0.341 0.000 1.039 1022 T CA 1.595 63.438 62.100 -0.429 0.000 1.142 1022 T CB -0.647 68.126 68.868 -0.159 0.000 0.866 1022 T HN 0.306 nan 8.240 nan 0.000 0.444 1023 R N 0.623 120.994 120.500 -0.216 0.000 2.096 1023 R HA -0.005 4.335 4.340 0.000 0.000 0.240 1023 R C 2.657 178.834 176.300 -0.205 0.000 1.139 1023 R CA 2.077 58.079 56.100 -0.163 0.000 0.952 1023 R CB -0.749 29.489 30.300 -0.103 0.000 0.854 1023 R HN 0.597 nan 8.270 nan 0.000 0.436 1024 M N -0.036 119.407 119.600 -0.261 0.000 2.132 1024 M HA -0.140 4.340 4.480 0.000 0.000 0.263 1024 M C 1.778 177.869 176.300 -0.348 0.000 1.065 1024 M CA 2.328 57.459 55.300 -0.281 0.000 1.122 1024 M CB -0.098 32.310 32.600 -0.321 0.000 1.365 1024 M HN 0.385 nan 8.290 nan 0.000 0.411 1025 S N -0.106 115.284 115.700 -0.516 0.000 2.515 1025 S HA -0.038 4.432 4.470 0.000 0.000 0.231 1025 S C 1.344 175.758 174.600 -0.310 0.000 0.987 1025 S CA 0.747 58.654 58.200 -0.488 0.000 0.936 1025 S CB -0.801 61.931 63.200 -0.781 0.000 0.766 1025 S HN 0.531 nan 8.310 nan 0.000 0.528 1026 N N 2.435 120.978 118.700 -0.262 0.000 2.334 1026 N HA -0.046 4.694 4.740 0.000 0.000 0.187 1026 N C 1.726 177.156 175.510 -0.133 0.000 1.016 1026 N CA 1.345 54.291 53.050 -0.173 0.000 0.879 1026 N CB -0.543 37.859 38.487 -0.141 0.000 0.965 1026 N HN 0.677 nan 8.380 nan 0.000 0.438 1027 A N 1.407 124.145 122.820 -0.136 0.000 1.835 1027 A HA 0.083 4.403 4.320 0.000 0.000 0.213 1027 A C 1.242 178.771 177.584 -0.092 0.000 1.210 1027 A CA 0.250 52.228 52.037 -0.100 0.000 0.605 1027 A CB -0.716 18.229 19.000 -0.091 0.000 0.860 1027 A HN 0.150 nan 8.150 nan 0.000 0.447 1028 L N 0.116 121.274 121.223 -0.108 0.000 2.472 1028 L HA 0.051 4.392 4.340 0.000 0.000 0.273 1028 L C 0.848 177.671 176.870 -0.078 0.000 1.254 1028 L CA -0.429 54.359 54.840 -0.087 0.000 0.823 1028 L CB -0.062 41.937 42.059 -0.100 0.000 1.096 1028 L HN 0.424 nan 8.230 nan 0.000 0.521 1029 Q N 0.252 120.020 119.800 -0.054 0.000 2.177 1029 Q HA 0.112 4.452 4.340 0.000 0.000 0.183 1029 Q C 1.436 177.413 176.000 -0.039 0.000 1.040 1029 Q CA 0.389 56.167 55.803 -0.042 0.000 1.089 1029 Q CB 0.812 29.535 28.738 -0.026 0.000 1.130 1029 Q HN 0.812 nan 8.270 nan 0.000 0.575 1030 S N -0.072 115.614 115.700 -0.025 0.000 2.359 1030 S HA -0.313 4.157 4.470 0.000 0.000 0.222 1030 S C 1.734 176.331 174.600 -0.004 0.000 1.038 1030 S CA 1.903 60.095 58.200 -0.013 0.000 1.051 1030 S CB -0.316 62.882 63.200 -0.004 0.000 0.944 1030 S HN 0.527 nan 8.310 nan 0.000 0.433 1031 Q N 2.018 121.817 119.800 -0.001 0.000 2.133 1031 Q HA -0.036 4.304 4.340 0.000 0.000 0.208 1031 Q C 2.158 178.163 176.000 0.008 0.000 0.991 1031 Q CA 2.202 58.010 55.803 0.008 0.000 0.867 1031 Q CB -1.345 27.397 28.738 0.007 0.000 0.911 1031 Q HN 0.695 nan 8.270 nan 0.000 0.417 1032 G N -1.054 107.740 108.800 -0.009 0.000 2.402 1032 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 1032 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 1032 G C 1.437 176.321 174.900 -0.027 0.000 1.162 1032 G CA 0.870 45.958 45.100 -0.020 0.000 0.777 1032 G HN 0.309 nan 8.290 nan 0.000 0.539 1033 V N 1.628 121.519 119.914 -0.039 0.000 2.343 1033 V HA -0.149 3.971 4.120 0.000 0.000 0.247 1033 V C 3.314 179.469 176.094 0.101 0.000 1.051 1033 V CA 2.041 64.325 62.300 -0.026 0.000 1.036 1033 V CB -0.879 30.915 31.823 -0.048 0.000 0.654 1033 V HN 0.469 nan 8.190 nan 0.000 0.451 1034 A N -0.428 122.434 122.820 0.070 0.000 1.877 1034 A HA -0.227 4.094 4.320 0.000 0.000 0.216 1034 A C 2.197 179.828 177.584 0.080 0.000 1.186 1034 A CA 1.808 53.892 52.037 0.078 0.000 0.620 1034 A CB -0.462 18.569 19.000 0.050 0.000 0.822 1034 A HN 0.612 nan 8.150 nan 0.000 0.443 1035 E N -0.400 119.841 120.200 0.068 0.000 2.051 1035 E HA -0.187 4.163 4.350 0.000 0.000 0.192 1035 E C 2.025 178.697 176.600 0.120 0.000 0.991 1035 E CA 1.165 57.613 56.400 0.081 0.000 0.799 1035 E CB -0.305 29.437 29.700 0.070 0.000 0.748 1035 E HN 0.587 nan 8.360 nan 0.000 0.449 1036 L N 0.589 121.876 121.223 0.107 0.000 1.971 1036 L HA -0.245 4.096 4.340 0.000 0.000 0.215 1036 L C 2.556 179.548 176.870 0.202 0.000 1.072 1036 L CA 0.912 55.824 54.840 0.119 0.000 0.758 1036 L CB -0.276 41.769 42.059 -0.023 0.000 0.889 1036 L HN 0.190 nan 8.230 nan 0.000 0.433 1037 L N -0.028 121.312 121.223 0.195 0.000 2.012 1037 L HA -0.249 4.091 4.340 0.000 0.000 0.210 1037 L C 2.267 179.144 176.870 0.012 0.000 1.073 1037 L CA 1.841 56.671 54.840 -0.017 0.000 0.748 1037 L CB -0.954 41.064 42.059 -0.068 0.000 0.891 1037 L HN 0.308 nan 8.230 nan 0.000 0.431 1038 N N -0.200 118.517 118.700 0.030 0.000 2.149 1038 N HA -0.238 4.502 4.740 0.000 0.000 0.188 1038 N C 1.789 177.317 175.510 0.031 0.000 1.019 1038 N CA 1.500 54.549 53.050 -0.002 0.000 0.857 1038 N CB -0.235 38.268 38.487 0.026 0.000 0.997 1038 N HN 0.565 nan 8.380 nan 0.000 0.426 1039 E N -0.003 120.273 120.200 0.126 0.000 2.038 1039 E HA -0.245 4.105 4.350 0.000 0.000 0.195 1039 E C 1.948 178.655 176.600 0.180 0.000 1.000 1039 E CA 1.067 57.573 56.400 0.177 0.000 0.803 1039 E CB -0.197 29.693 29.700 0.316 0.000 0.750 1039 E HN 0.392 nan 8.360 nan 0.000 0.448 1040 Y N 1.315 121.688 120.300 0.123 0.000 2.070 1040 Y HA -0.229 4.321 4.550 0.000 0.000 0.280 1040 Y C 2.016 177.867 175.900 -0.082 0.000 1.148 1040 Y CA 1.850 59.993 58.100 0.072 0.000 1.125 1040 Y CB -0.604 37.888 38.460 0.054 0.000 0.975 1040 Y HN 0.037 nan 8.280 nan 0.000 0.492 1041 L N 0.004 120.953 121.223 -0.457 0.000 2.081 1041 L HA -0.218 4.122 4.340 0.000 0.000 0.212 1041 L C 2.746 179.359 176.870 -0.429 0.000 1.080 1041 L CA 1.427 55.837 54.840 -0.717 0.000 0.754 1041 L CB -1.327 40.282 42.059 -0.750 0.000 0.893 1041 L HN 0.479 nan 8.230 nan 0.000 0.433 1042 G N -0.730 107.937 108.800 -0.223 0.000 2.418 1042 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 1042 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 1042 G C 1.473 176.294 174.900 -0.132 0.000 1.158 1042 G CA 0.340 45.364 45.100 -0.127 0.000 0.771 1042 G HN 0.263 nan 8.290 nan 0.000 0.545 1043 E N 0.192 120.319 120.200 -0.121 0.000 2.077 1043 E HA -0.103 4.247 4.350 0.000 0.000 0.193 1043 E C 2.718 179.246 176.600 -0.120 0.000 0.989 1043 E CA 0.824 57.173 56.400 -0.086 0.000 0.800 1043 E CB -0.291 29.392 29.700 -0.029 0.000 0.746 1043 E HN 0.305 nan 8.360 nan 0.000 0.452 1044 M N 0.334 119.796 119.600 -0.230 0.000 2.086 1044 M HA -0.104 4.376 4.480 0.000 0.000 0.261 1044 M C 2.351 178.549 176.300 -0.169 0.000 1.067 1044 M CA 1.399 56.580 55.300 -0.198 0.000 1.116 1044 M CB -1.660 30.715 32.600 -0.375 0.000 1.348 1044 M HN 0.013 nan 8.290 nan 0.000 0.407 1045 T N 0.172 114.588 114.554 -0.230 0.000 2.665 1045 T HA -0.204 4.146 4.350 0.000 0.000 0.268 1045 T C 1.961 176.405 174.700 -0.427 0.000 1.035 1045 T CA 1.807 63.673 62.100 -0.389 0.000 1.151 1045 T CB -0.328 68.320 68.868 -0.367 0.000 0.862 1045 T HN 0.357 nan 8.240 nan 0.000 0.438 1046 R N 0.804 121.178 120.500 -0.210 0.000 2.091 1046 R HA -0.087 4.253 4.340 0.000 0.000 0.238 1046 R C 2.595 178.887 176.300 -0.012 0.000 1.136 1046 R CA 1.525 57.582 56.100 -0.071 0.000 0.959 1046 R CB -0.463 29.819 30.300 -0.030 0.000 0.856 1046 R HN 0.391 nan 8.270 nan 0.000 0.437 1047 A N 0.060 122.866 122.820 -0.024 0.000 1.933 1047 A HA -0.093 4.227 4.320 0.000 0.000 0.218 1047 A C 2.232 179.859 177.584 0.072 0.000 1.175 1047 A CA 1.567 53.621 52.037 0.029 0.000 0.628 1047 A CB -0.392 18.628 19.000 0.034 0.000 0.814 1047 A HN 0.239 nan 8.150 nan 0.000 0.444 1048 V N -1.111 118.822 119.914 0.032 0.000 2.379 1048 V HA -0.205 3.916 4.120 0.000 0.000 0.245 1048 V C 2.308 178.538 176.094 0.226 0.000 1.044 1048 V CA 1.731 64.091 62.300 0.099 0.000 1.036 1048 V CB -0.945 30.866 31.823 -0.021 0.000 0.664 1048 V HN 0.639 nan 8.190 nan 0.000 0.453 1049 F N 0.243 120.199 119.950 0.010 0.000 2.146 1049 F HA -0.148 4.379 4.527 0.000 0.000 0.298 1049 F C 2.617 178.423 175.800 0.010 0.000 1.096 1049 F CA 1.162 59.158 58.000 -0.007 0.000 1.275 1049 F CB -0.148 38.845 39.000 -0.011 0.000 1.008 1049 F HN 0.175 nan 8.300 nan 0.000 0.480 1050 E N 0.148 120.481 120.200 0.222 0.000 2.267 1050 E HA -0.190 4.160 4.350 0.000 0.000 0.197 1050 E C 0.735 177.401 176.600 0.110 0.000 0.998 1050 E CA 0.704 57.181 56.400 0.128 0.000 0.830 1050 E CB -0.118 29.636 29.700 0.090 0.000 0.751 1050 E HN 0.345 nan 8.360 nan 0.000 0.491 1051 N N 0.755 119.543 118.700 0.147 0.000 2.321 1051 N HA 0.013 4.754 4.740 0.000 0.000 0.242 1051 N C -0.625 175.000 175.510 0.193 0.000 1.141 1051 N CA 0.116 53.259 53.050 0.155 0.000 0.864 1051 N CB 1.056 39.648 38.487 0.176 0.000 1.100 1051 N HN -0.006 nan 8.380 nan 0.000 0.510 1052 Q N -0.930 118.949 119.800 0.131 0.000 2.461 1052 Q HA -0.164 4.176 4.340 0.000 0.000 0.264 1052 Q C 0.566 176.591 176.000 0.042 0.000 1.085 1052 Q CA 1.080 56.925 55.803 0.069 0.000 1.006 1052 Q CB -1.847 26.920 28.738 0.048 0.000 1.437 1052 Q HN 0.501 nan 8.270 nan 0.000 0.514 1053 G N -1.171 107.653 108.800 0.040 0.000 2.502 1053 G HA2 0.575 4.536 3.960 0.000 0.000 0.305 1053 G HA3 0.575 4.536 3.960 0.000 0.000 0.305 1053 G C -0.447 174.331 174.900 -0.204 0.000 1.190 1053 G CA -0.313 44.554 45.100 -0.389 0.000 0.933 1053 G HN 0.040 nan 8.290 nan 0.000 0.503 1054 T N 0.475 114.828 114.554 -0.335 0.000 2.767 1054 T HA 0.338 4.688 4.350 0.000 0.000 0.284 1054 T C 0.107 174.763 174.700 -0.075 0.000 0.973 1054 T CA -0.222 61.815 62.100 -0.105 0.000 0.996 1054 T CB 1.485 70.299 68.868 -0.091 0.000 0.927 1054 T HN 0.247 nan 8.240 nan 0.000 0.456 1055 V N 4.812 124.760 119.914 0.055 0.000 2.387 1055 V HA 0.058 4.179 4.120 0.000 0.000 0.260 1055 V C 1.505 177.542 176.094 -0.094 0.000 1.054 1055 V CA -0.140 62.118 62.300 -0.070 0.000 0.967 1055 V CB 0.692 32.421 31.823 -0.158 0.000 1.036 1055 V HN 0.930 nan 8.190 nan 0.000 0.481 1056 D N 4.888 125.228 120.400 -0.101 0.000 2.075 1056 D HA -0.057 4.584 4.640 0.000 0.000 0.196 1056 D C 0.781 177.003 176.300 -0.130 0.000 0.985 1056 D CA 1.486 55.448 54.000 -0.063 0.000 0.834 1056 D CB 0.566 41.311 40.800 -0.092 0.000 0.987 1056 D HN 0.747 nan 8.370 nan 0.000 0.452 1057 K N -2.264 118.025 120.400 -0.185 0.000 2.672 1057 K HA 0.358 4.678 4.320 0.000 0.000 0.295 1057 K C -1.370 175.140 176.600 -0.151 0.000 1.042 1057 K CA -0.853 55.286 56.287 -0.247 0.000 0.869 1057 K CB 0.442 32.892 32.500 -0.083 0.000 1.541 1057 K HN -0.072 nan 8.250 nan 0.000 0.396 1058 F N 0.570 120.513 119.950 -0.011 0.000 2.480 1058 F HA 0.560 5.087 4.527 0.000 0.000 0.329 1058 F C -0.423 175.386 175.800 0.014 0.000 1.091 1058 F CA -1.399 56.593 58.000 -0.014 0.000 0.972 1058 F CB 2.506 41.486 39.000 -0.033 0.000 1.150 1058 F HN 0.055 nan 8.300 nan 0.000 0.467 1059 V N 3.111 123.161 119.914 0.226 0.000 2.383 1059 V HA 0.473 4.593 4.120 0.000 0.000 0.264 1059 V C 0.438 176.589 176.094 0.096 0.000 1.001 1059 V CA -0.053 62.331 62.300 0.140 0.000 0.828 1059 V CB 0.210 32.112 31.823 0.131 0.000 1.069 1059 V HN 1.162 nan 8.190 nan 0.000 0.451 1060 G N 4.916 113.763 108.800 0.078 0.000 2.565 1060 G HA2 -0.308 3.652 3.960 0.000 0.000 0.295 1060 G HA3 -0.308 3.652 3.960 0.000 0.000 0.295 1060 G C 0.322 175.199 174.900 -0.038 0.000 1.165 1060 G CA 0.651 45.767 45.100 0.027 0.000 0.977 1060 G HN 0.922 nan 8.290 nan 0.000 0.546 1061 D N 1.435 121.791 120.400 -0.074 0.000 2.427 1061 D HA 0.633 5.274 4.640 0.000 0.000 0.224 1061 D C 0.659 176.983 176.300 0.040 0.000 1.157 1061 D CA 0.905 54.839 54.000 -0.110 0.000 0.828 1061 D CB 0.074 40.628 40.800 -0.410 0.000 0.974 1061 D HN 1.045 nan 8.370 nan 0.000 0.498 1062 A N 0.123 122.973 122.820 0.051 0.000 2.325 1062 A HA 0.678 4.999 4.320 0.000 0.000 0.333 1062 A C -0.834 176.835 177.584 0.141 0.000 1.155 1062 A CA -0.701 51.389 52.037 0.089 0.000 0.814 1062 A CB 0.798 19.859 19.000 0.102 0.000 1.206 1062 A HN 0.155 nan 8.150 nan 0.000 0.482 1063 I N 1.332 121.985 120.570 0.138 0.000 2.509 1063 I HA 0.482 4.652 4.170 0.000 0.000 0.293 1063 I C -0.132 176.038 176.117 0.088 0.000 1.020 1063 I CA -0.131 61.264 61.300 0.157 0.000 1.088 1063 I CB 1.982 40.032 38.000 0.084 0.000 1.267 1063 I HN 0.745 nan 8.210 nan 0.000 0.430 1064 M N 5.508 125.103 119.600 -0.009 0.000 2.190 1064 M HA 0.870 5.350 4.480 0.000 0.000 0.312 1064 M C -1.422 174.749 176.300 -0.216 0.000 0.990 1064 M CA -0.365 54.758 55.300 -0.294 0.000 0.927 1064 M CB 1.362 33.749 32.600 -0.356 0.000 1.571 1064 M HN 0.767 nan 8.290 nan 0.000 0.427 1065 A N 5.573 128.265 122.820 -0.214 0.000 2.413 1065 A HA 0.905 5.225 4.320 0.000 0.000 0.307 1065 A C -1.723 175.760 177.584 -0.169 0.000 1.087 1065 A CA -0.761 51.182 52.037 -0.156 0.000 0.750 1065 A CB 1.530 20.491 19.000 -0.064 0.000 1.296 1065 A HN 0.892 nan 8.150 nan 0.000 0.423 1066 L N 0.726 121.789 121.223 -0.266 0.000 2.354 1066 L HA 0.591 4.931 4.340 0.000 0.000 0.269 1066 L C -1.610 175.006 176.870 -0.423 0.000 1.005 1066 L CA -0.623 54.114 54.840 -0.171 0.000 0.819 1066 L CB 1.978 44.011 42.059 -0.043 0.000 1.311 1066 L HN 0.735 nan 8.230 nan 0.000 0.423 1067 Y N 0.191 120.494 120.300 0.006 0.000 2.326 1067 Y HA 0.566 5.116 4.550 0.000 0.000 0.329 1067 Y C 0.758 176.658 175.900 -0.000 0.000 0.973 1067 Y CA -0.496 57.605 58.100 0.002 0.000 1.162 1067 Y CB 2.064 40.514 38.460 -0.017 0.000 1.147 1067 Y HN 0.752 nan 8.280 nan 0.000 0.456 1068 G N 1.419 110.275 108.800 0.093 0.000 2.159 1068 G HA2 0.240 4.200 3.960 0.000 0.000 0.170 1068 G HA3 0.240 4.200 3.960 0.000 0.000 0.170 1068 G C -0.399 174.543 174.900 0.069 0.000 1.007 1068 G CA -0.238 44.902 45.100 0.068 0.000 0.672 1068 G HN 1.282 nan 8.290 nan 0.000 0.507 1069 A N -0.389 122.478 122.820 0.078 0.000 2.565 1069 A HA 0.836 5.156 4.320 0.000 0.000 0.298 1069 A C -1.610 176.056 177.584 0.136 0.000 1.062 1069 A CA -0.065 52.068 52.037 0.161 0.000 0.723 1069 A CB 1.240 20.395 19.000 0.257 0.000 1.282 1069 A HN 0.104 nan 8.150 nan 0.000 0.400 1070 P HA -0.057 nan 4.420 nan 0.000 0.220 1070 P C 0.179 177.462 177.300 -0.028 0.000 1.152 1070 P CA 0.896 63.972 63.100 -0.041 0.000 0.812 1070 P CB 0.166 31.657 31.700 -0.349 0.000 0.792 1071 E N 1.106 121.269 120.200 -0.062 0.000 2.384 1071 E HA 0.078 4.428 4.350 0.000 0.000 0.266 1071 E C 0.059 176.653 176.600 -0.010 0.000 1.012 1071 E CA -0.279 56.094 56.400 -0.044 0.000 0.901 1071 E CB 0.430 30.092 29.700 -0.063 0.000 0.967 1071 E HN 0.072 nan 8.360 nan 0.000 0.435 1072 E N 2.311 122.508 120.200 -0.005 0.000 2.398 1072 E HA 0.165 4.515 4.350 0.000 0.000 0.263 1072 E C -0.796 175.808 176.600 0.006 0.000 1.046 1072 E CA 0.481 56.885 56.400 0.007 0.000 0.908 1072 E CB 0.565 30.267 29.700 0.004 0.000 0.963 1072 E HN 0.387 nan 8.360 nan 0.000 0.431 1073 M N 2.537 122.144 119.600 0.012 0.000 2.325 1073 M HA 0.220 4.700 4.480 0.000 0.000 0.285 1073 M C -1.016 175.282 176.300 -0.003 0.000 1.119 1073 M CA -0.513 54.793 55.300 0.010 0.000 0.959 1073 M CB 1.507 34.126 32.600 0.032 0.000 1.737 1073 M HN 0.629 nan 8.290 nan 0.000 0.486 1074 S N 3.788 119.478 115.700 -0.017 0.000 2.573 1074 S HA 0.278 4.749 4.470 0.000 0.000 0.277 1074 S C -2.315 172.237 174.600 -0.081 0.000 1.346 1074 S CA -0.651 57.529 58.200 -0.032 0.000 1.034 1074 S CB 0.335 63.518 63.200 -0.029 0.000 0.879 1074 S HN 0.604 nan 8.310 nan 0.000 0.528 1075 P HA -0.126 nan 4.420 nan 0.000 0.218 1075 P C 1.772 178.760 177.300 -0.520 0.000 1.148 1075 P CA 1.669 64.652 63.100 -0.195 0.000 0.822 1075 P CB -0.140 31.529 31.700 -0.052 0.000 0.784 1076 S N -1.219 114.185 115.700 -0.494 0.000 2.387 1076 S HA -0.089 4.381 4.470 0.000 0.000 0.226 1076 S C 1.905 176.296 174.600 -0.349 0.000 1.026 1076 S CA 0.808 58.619 58.200 -0.647 0.000 0.972 1076 S CB -0.954 62.127 63.200 -0.198 0.000 0.814 1076 S HN 0.021 nan 8.310 nan 0.000 0.477 1077 E N 1.674 121.758 120.200 -0.195 0.000 2.106 1077 E HA -0.079 4.272 4.350 0.000 0.000 0.192 1077 E C 2.319 178.843 176.600 -0.127 0.000 0.984 1077 E CA 0.932 57.262 56.400 -0.116 0.000 0.806 1077 E CB -0.432 29.236 29.700 -0.053 0.000 0.750 1077 E HN 0.706 nan 8.360 nan 0.000 0.458 1078 Q N 0.190 119.907 119.800 -0.137 0.000 2.077 1078 Q HA -0.144 4.197 4.340 0.000 0.000 0.206 1078 Q C 2.331 178.177 176.000 -0.256 0.000 0.989 1078 Q CA 1.629 57.368 55.803 -0.106 0.000 0.853 1078 Q CB -0.069 28.627 28.738 -0.070 0.000 0.907 1078 Q HN 0.111 nan 8.270 nan 0.000 0.418 1079 V N 0.530 120.268 119.914 -0.293 0.000 2.379 1079 V HA -0.242 3.878 4.120 0.000 0.000 0.245 1079 V C 2.307 178.268 176.094 -0.222 0.000 1.044 1079 V CA 1.839 63.980 62.300 -0.266 0.000 1.036 1079 V CB -0.585 31.069 31.823 -0.282 0.000 0.664 1079 V HN 0.320 nan 8.190 nan 0.000 0.453 1080 R N 0.222 120.607 120.500 -0.192 0.000 2.083 1080 R HA -0.189 4.151 4.340 0.000 0.000 0.237 1080 R C 2.517 178.731 176.300 -0.143 0.000 1.137 1080 R CA 1.898 57.923 56.100 -0.125 0.000 0.951 1080 R CB -0.186 30.062 30.300 -0.087 0.000 0.851 1080 R HN 0.407 nan 8.270 nan 0.000 0.434 1081 R N -0.393 120.002 120.500 -0.175 0.000 2.115 1081 R HA -0.015 4.326 4.340 0.000 0.000 0.226 1081 R C 2.286 178.343 176.300 -0.404 0.000 1.100 1081 R CA 1.111 57.110 56.100 -0.167 0.000 0.980 1081 R CB -0.174 30.119 30.300 -0.011 0.000 0.875 1081 R HN 0.281 nan 8.270 nan 0.000 0.445 1082 A N 1.292 123.673 122.820 -0.732 0.000 1.898 1082 A HA -0.107 4.214 4.320 0.000 0.000 0.216 1082 A C 2.020 179.417 177.584 -0.311 0.000 1.181 1082 A CA 0.985 52.504 52.037 -0.863 0.000 0.620 1082 A CB -0.255 18.294 19.000 -0.751 0.000 0.819 1082 A HN 0.061 nan 8.150 nan 0.000 0.442 1083 I N 0.135 120.578 120.570 -0.212 0.000 2.179 1083 I HA -0.237 3.933 4.170 0.000 0.000 0.242 1083 I C 2.962 179.032 176.117 -0.078 0.000 1.088 1083 I CA 1.520 62.758 61.300 -0.105 0.000 1.357 1083 I CB -1.620 36.335 38.000 -0.076 0.000 1.051 1083 I HN 0.362 nan 8.210 nan 0.000 0.409 1084 A N 0.345 123.117 122.820 -0.079 0.000 1.940 1084 A HA -0.204 4.117 4.320 0.000 0.000 0.219 1084 A C 2.434 180.007 177.584 -0.018 0.000 1.176 1084 A CA 2.417 54.429 52.037 -0.041 0.000 0.631 1084 A CB -1.035 17.948 19.000 -0.028 0.000 0.814 1084 A HN 0.427 nan 8.150 nan 0.000 0.446 1085 T N 0.142 114.692 114.554 -0.006 0.000 2.737 1085 T HA 0.008 4.358 4.350 0.000 0.000 0.265 1085 T C 2.281 177.007 174.700 0.044 0.000 1.038 1085 T CA 1.587 63.723 62.100 0.059 0.000 1.144 1085 T CB -0.491 68.473 68.868 0.161 0.000 0.866 1085 T HN 0.609 nan 8.240 nan 0.000 0.434 1086 A N 1.769 124.604 122.820 0.024 0.000 1.908 1086 A HA -0.163 4.158 4.320 0.000 0.000 0.218 1086 A C 2.372 179.893 177.584 -0.103 0.000 1.181 1086 A CA 1.611 53.654 52.037 0.011 0.000 0.627 1086 A CB -0.501 18.509 19.000 0.017 0.000 0.818 1086 A HN 0.421 nan 8.150 nan 0.000 0.445 1087 R N -1.177 119.273 120.500 -0.083 0.000 2.090 1087 R HA -0.098 4.242 4.340 0.000 0.000 0.228 1087 R C 2.500 178.745 176.300 -0.093 0.000 1.110 1087 R CA 1.372 57.409 56.100 -0.104 0.000 0.973 1087 R CB -0.260 29.999 30.300 -0.068 0.000 0.869 1087 R HN 0.751 nan 8.270 nan 0.000 0.440 1088 Q N 0.462 120.232 119.800 -0.050 0.000 2.167 1088 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 1088 Q C 1.990 177.973 176.000 -0.029 0.000 0.970 1088 Q CA 1.142 56.927 55.803 -0.030 0.000 0.855 1088 Q CB 0.154 28.892 28.738 -0.000 0.000 0.911 1088 Q HN 0.332 nan 8.270 nan 0.000 0.438 1089 M N -0.069 119.517 119.600 -0.023 0.000 2.086 1089 M HA -0.200 4.280 4.480 0.000 0.000 0.261 1089 M C 2.143 178.404 176.300 -0.066 0.000 1.067 1089 M CA 1.316 56.642 55.300 0.044 0.000 1.116 1089 M CB -0.250 32.480 32.600 0.217 0.000 1.348 1089 M HN 0.268 nan 8.290 nan 0.000 0.407 1090 L N -0.330 120.703 121.223 -0.317 0.000 2.042 1090 L HA -0.228 4.112 4.340 0.000 0.000 0.210 1090 L C 2.424 179.216 176.870 -0.131 0.000 1.076 1090 L CA 1.061 55.699 54.840 -0.338 0.000 0.749 1090 L CB -0.513 41.323 42.059 -0.372 0.000 0.893 1090 L HN 0.142 nan 8.230 nan 0.000 0.432 1091 V N -0.263 119.592 119.914 -0.098 0.000 2.407 1091 V HA -0.303 3.817 4.120 0.000 0.000 0.248 1091 V C 2.669 178.734 176.094 -0.048 0.000 1.055 1091 V CA 1.738 64.000 62.300 -0.063 0.000 1.049 1091 V CB -0.809 30.983 31.823 -0.051 0.000 0.662 1091 V HN 0.512 nan 8.190 nan 0.000 0.455 1092 A N -0.320 122.484 122.820 -0.027 0.000 1.902 1092 A HA -0.132 4.188 4.320 0.000 0.000 0.217 1092 A C 2.166 179.735 177.584 -0.025 0.000 1.181 1092 A CA 1.442 53.469 52.037 -0.017 0.000 0.623 1092 A CB -0.499 18.513 19.000 0.021 0.000 0.818 1092 A HN 0.385 nan 8.150 nan 0.000 0.443 1093 L N 0.031 121.281 121.223 0.045 0.000 2.131 1093 L HA -0.146 4.195 4.340 0.000 0.000 0.210 1093 L C 2.499 179.342 176.870 -0.045 0.000 1.092 1093 L CA 1.677 56.556 54.840 0.065 0.000 0.759 1093 L CB -1.297 40.898 42.059 0.227 0.000 0.903 1093 L HN 0.483 nan 8.230 nan 0.000 0.435 1094 E N -0.191 119.981 120.200 -0.047 0.000 2.047 1094 E HA -0.248 4.102 4.350 0.000 0.000 0.191 1094 E C 2.083 178.617 176.600 -0.111 0.000 0.987 1094 E CA 0.898 57.262 56.400 -0.061 0.000 0.799 1094 E CB -0.015 29.655 29.700 -0.050 0.000 0.752 1094 E HN 0.432 nan 8.360 nan 0.000 0.449 1095 K N 0.980 121.305 120.400 -0.126 0.000 2.026 1095 K HA -0.111 4.209 4.320 0.000 0.000 0.208 1095 K C 2.386 178.814 176.600 -0.286 0.000 1.048 1095 K CA 0.791 56.984 56.287 -0.157 0.000 0.929 1095 K CB -0.085 32.342 32.500 -0.122 0.000 0.713 1095 K HN 0.019 nan 8.250 nan 0.000 0.439 1096 L N 1.079 122.049 121.223 -0.421 0.000 1.994 1096 L HA -0.223 4.117 4.340 0.000 0.000 0.208 1096 L C 2.341 178.553 176.870 -1.098 0.000 1.071 1096 L CA 1.200 55.477 54.840 -0.939 0.000 0.745 1096 L CB -0.732 40.630 42.059 -1.162 0.000 0.892 1096 L HN 0.287 nan 8.230 nan 0.000 0.431 1097 N N -0.134 118.222 118.700 -0.572 0.000 2.137 1097 N HA -0.253 4.487 4.740 0.000 0.000 0.190 1097 N C 1.879 177.335 175.510 -0.090 0.000 1.017 1097 N CA 1.365 54.334 53.050 -0.136 0.000 0.859 1097 N CB -0.172 38.332 38.487 0.028 0.000 1.002 1097 N HN 0.317 nan 8.380 nan 0.000 0.428 1098 Q N 0.562 120.274 119.800 -0.147 0.000 2.050 1098 Q HA -0.035 4.306 4.340 0.000 0.000 0.202 1098 Q C 1.953 177.906 176.000 -0.079 0.000 0.980 1098 Q CA 2.067 57.821 55.803 -0.083 0.000 0.840 1098 Q CB -0.936 27.750 28.738 -0.086 0.000 0.898 1098 Q HN 0.338 nan 8.270 nan 0.000 0.424 1099 G N -0.865 107.825 108.800 -0.182 0.000 2.408 1099 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 1099 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 1099 G C 0.777 175.696 174.900 0.032 0.000 1.150 1099 G CA 0.652 45.677 45.100 -0.125 0.000 0.776 1099 G HN 0.392 nan 8.290 nan 0.000 0.542 1100 W N 0.599 121.914 121.300 0.025 0.000 2.595 1100 W HA 0.146 4.807 4.660 0.000 0.000 0.257 1100 W C 2.393 178.920 176.519 0.012 0.000 1.267 1100 W CA 0.386 57.744 57.345 0.021 0.000 1.300 1100 W CB -0.524 28.952 29.460 0.026 0.000 1.120 1100 W HN 0.398 nan 8.180 nan 0.000 0.618 1101 Q N 0.919 120.835 119.800 0.193 0.000 2.134 1101 Q HA -0.115 4.225 4.340 0.000 0.000 0.195 1101 Q C 1.536 177.584 176.000 0.081 0.000 0.958 1101 Q CA 1.265 57.138 55.803 0.117 0.000 0.840 1101 Q CB -0.097 28.688 28.738 0.078 0.000 0.918 1101 Q HN 0.242 nan 8.270 nan 0.000 0.467 1102 E N 0.037 120.275 120.200 0.064 0.000 2.409 1102 E HA -0.150 4.201 4.350 0.000 0.000 0.198 1102 E C 1.506 178.140 176.600 0.057 0.000 1.024 1102 E CA 0.453 56.880 56.400 0.046 0.000 0.861 1102 E CB 0.076 29.793 29.700 0.028 0.000 0.788 1102 E HN 0.139 nan 8.360 nan 0.000 0.521 1103 R N -0.644 119.909 120.500 0.088 0.000 2.393 1103 R HA 0.084 4.424 4.340 0.000 0.000 0.244 1103 R C 0.819 177.164 176.300 0.074 0.000 0.920 1103 R CA 0.572 56.726 56.100 0.091 0.000 1.076 1103 R CB 0.571 30.954 30.300 0.139 0.000 1.119 1103 R HN 0.232 nan 8.270 nan 0.000 0.524 1104 G N 0.207 109.047 108.800 0.067 0.000 2.179 1104 G HA2 -0.233 3.727 3.960 0.000 0.000 0.260 1104 G HA3 -0.233 3.727 3.960 0.000 0.000 0.260 1104 G C 0.337 175.258 174.900 0.035 0.000 0.977 1104 G CA 0.167 45.293 45.100 0.043 0.000 0.641 1104 G HN 0.182 nan 8.290 nan 0.000 0.533 1105 L N -0.126 121.133 121.223 0.060 0.000 2.558 1105 L HA 0.520 4.860 4.340 0.000 0.000 0.225 1105 L C 1.186 178.078 176.870 0.037 0.000 1.128 1105 L CA 0.375 55.225 54.840 0.018 0.000 0.868 1105 L CB 0.236 42.286 42.059 -0.015 0.000 1.006 1105 L HN 0.208 nan 8.230 nan 0.000 0.454 1106 V N -2.168 117.792 119.914 0.078 0.000 3.114 1106 V HA 0.659 4.779 4.120 0.000 0.000 0.308 1106 V C 1.010 177.137 176.094 0.056 0.000 1.168 1106 V CA -0.187 62.159 62.300 0.077 0.000 1.015 1106 V CB 1.582 33.489 31.823 0.139 0.000 1.050 1106 V HN 0.235 nan 8.190 nan 0.000 0.433 1107 G N 2.802 111.628 108.800 0.044 0.000 3.246 1107 G HA2 -0.391 3.569 3.960 0.000 0.000 0.227 1107 G HA3 -0.391 3.569 3.960 0.000 0.000 0.227 1107 G C 0.719 175.632 174.900 0.022 0.000 1.291 1107 G CA 1.001 46.120 45.100 0.032 0.000 0.900 1107 G HN 0.908 nan 8.290 nan 0.000 0.538 1108 R N 1.942 122.456 120.500 0.023 0.000 2.435 1108 R HA 0.305 4.645 4.340 0.000 0.000 0.325 1108 R C 0.969 177.272 176.300 0.004 0.000 1.149 1108 R CA 0.761 56.869 56.100 0.014 0.000 0.995 1108 R CB -0.953 29.356 30.300 0.017 0.000 1.008 1108 R HN 0.526 nan 8.270 nan 0.000 0.470 1109 N N 3.454 122.155 118.700 0.002 0.000 2.725 1109 N HA -0.220 4.520 4.740 0.000 0.000 0.249 1109 N C -1.158 174.346 175.510 -0.010 0.000 1.103 1109 N CA 1.339 54.386 53.050 -0.004 0.000 0.707 1109 N CB -0.591 37.892 38.487 -0.007 0.000 1.043 1109 N HN 0.749 nan 8.380 nan 0.000 0.553 1110 E N -1.997 118.197 120.200 -0.010 0.000 3.253 1110 E HA -0.008 4.343 4.350 0.000 0.000 0.255 1110 E C -1.426 175.158 176.600 -0.027 0.000 1.164 1110 E CA 0.277 56.667 56.400 -0.016 0.000 0.936 1110 E CB -1.147 28.541 29.700 -0.019 0.000 1.135 1110 E HN 0.222 nan 8.360 nan 0.000 0.437 1111 V N 1.127 121.028 119.914 -0.022 0.000 3.999 1111 V HA 0.197 4.317 4.120 0.000 0.000 0.256 1111 V C -2.218 173.872 176.094 -0.007 0.000 0.895 1111 V CA -0.762 61.518 62.300 -0.034 0.000 1.233 1111 V CB 1.425 33.215 31.823 -0.055 0.000 0.783 1111 V HN 0.189 nan 8.190 nan 0.000 0.493 1112 P HA 0.318 nan 4.420 nan 0.000 0.273 1112 P C -2.668 174.662 177.300 0.051 0.000 1.250 1112 P CA -1.200 61.916 63.100 0.026 0.000 0.793 1112 P CB -0.027 31.686 31.700 0.023 0.000 1.011 1113 P HA -0.022 nan 4.420 nan 0.000 0.270 1113 P C -0.582 176.796 177.300 0.131 0.000 1.227 1113 P CA 0.038 63.218 63.100 0.134 0.000 0.788 1113 P CB -0.001 31.769 31.700 0.118 0.000 0.926 1114 V N -0.030 120.004 119.914 0.199 0.000 2.408 1114 V HA 0.351 4.472 4.120 0.000 0.000 0.267 1114 V C 0.588 176.774 176.094 0.154 0.000 1.047 1114 V CA -0.606 61.787 62.300 0.155 0.000 0.937 1114 V CB -0.160 31.764 31.823 0.168 0.000 0.999 1114 V HN 0.354 nan 8.190 nan 0.000 0.472 1115 R N 3.626 124.195 120.500 0.115 0.000 2.679 1115 R HA 0.554 4.895 4.340 0.000 0.000 0.269 1115 R C -0.751 175.661 176.300 0.187 0.000 1.076 1115 R CA -0.242 55.941 56.100 0.139 0.000 1.160 1115 R CB 1.001 31.359 30.300 0.097 0.000 1.054 1115 R HN 0.791 nan 8.270 nan 0.000 0.507 1116 F N 0.505 120.484 119.950 0.049 0.000 2.532 1116 F HA 0.493 5.020 4.527 0.001 0.000 0.321 1116 F C -0.437 175.399 175.800 0.059 0.000 1.089 1116 F CA -0.991 57.046 58.000 0.062 0.000 0.926 1116 F CB 1.664 40.711 39.000 0.078 0.000 1.168 1116 F HN 0.227 nan 8.300 nan 0.000 0.459 1117 R N 4.508 125.204 120.500 0.326 0.000 2.574 1117 R HA 0.542 4.882 4.340 0.000 0.000 0.288 1117 R C -1.959 174.528 176.300 0.313 0.000 1.004 1117 R CA -0.752 55.531 56.100 0.305 0.000 0.895 1117 R CB 1.870 32.238 30.300 0.112 0.000 1.191 1117 R HN 0.753 nan 8.270 nan 0.000 0.444 1118 C N 1.935 121.480 119.300 0.410 0.000 2.535 1118 C HA 0.847 5.307 4.460 0.000 0.000 0.319 1118 C C -0.150 174.983 174.990 0.238 0.000 1.171 1118 C CA -0.259 58.992 59.018 0.388 0.000 1.394 1118 C CB 1.119 29.189 27.740 0.550 0.000 1.990 1118 C HN 0.981 nan 8.230 nan 0.000 0.466 1119 G N 5.153 114.092 108.800 0.231 0.000 2.513 1119 G HA2 0.783 4.743 3.960 0.000 0.000 0.317 1119 G HA3 0.783 4.743 3.960 0.000 0.000 0.317 1119 G C -1.424 173.607 174.900 0.218 0.000 1.277 1119 G CA -0.432 44.784 45.100 0.194 0.000 0.955 1119 G HN 0.855 nan 8.290 nan 0.000 0.484 1120 I N 1.213 121.888 120.570 0.175 0.000 2.569 1120 I HA 0.398 4.568 4.170 0.000 0.000 0.290 1120 I C -0.960 175.285 176.117 0.214 0.000 1.088 1120 I CA -0.878 60.523 61.300 0.168 0.000 1.047 1120 I CB 2.699 40.752 38.000 0.088 0.000 1.237 1120 I HN 0.615 nan 8.210 nan 0.000 0.421 1121 H N 4.666 123.794 119.070 0.096 0.000 2.961 1121 H HA 0.512 5.068 4.556 0.000 0.000 0.371 1121 H C -1.642 173.732 175.328 0.076 0.000 1.190 1121 H CA -0.525 55.573 56.048 0.083 0.000 1.138 1121 H CB 2.258 32.077 29.762 0.096 0.000 1.816 1121 H HN 0.602 nan 8.280 nan 0.000 0.551 1122 Q N 2.842 122.311 119.800 -0.551 0.000 2.356 1122 Q HA 0.643 4.983 4.340 0.000 0.000 0.270 1122 Q C -1.214 174.421 176.000 -0.609 0.000 1.058 1122 Q CA -0.463 55.101 55.803 -0.398 0.000 0.802 1122 Q CB 1.895 30.550 28.738 -0.137 0.000 1.303 1122 Q HN 1.023 nan 8.270 nan 0.000 0.444 1123 G N 2.070 110.682 108.800 -0.314 0.000 2.342 1123 G HA2 0.264 4.224 3.960 0.000 0.000 0.297 1123 G HA3 0.264 4.224 3.960 0.000 0.000 0.297 1123 G C -1.305 173.565 174.900 -0.051 0.000 1.313 1123 G CA -0.935 44.063 45.100 -0.168 0.000 0.830 1123 G HN 0.449 nan 8.290 nan 0.000 0.506 1124 M N 0.445 120.046 119.600 0.002 0.000 2.243 1124 M HA 0.650 5.130 4.480 0.000 0.000 0.341 1124 M C 0.460 176.778 176.300 0.029 0.000 1.130 1124 M CA -0.203 55.109 55.300 0.021 0.000 1.162 1124 M CB 0.517 33.136 32.600 0.032 0.000 1.497 1124 M HN 1.512 nan 8.290 nan 0.000 0.456 1125 A N 2.172 125.010 122.820 0.030 0.000 2.577 1125 A HA 0.583 4.903 4.320 0.000 0.000 0.297 1125 A C -1.155 176.455 177.584 0.043 0.000 1.060 1125 A CA -0.795 51.260 52.037 0.030 0.000 0.697 1125 A CB 1.016 20.026 19.000 0.017 0.000 1.281 1125 A HN 0.483 nan 8.150 nan 0.000 0.402 1126 V N 2.180 122.134 119.914 0.066 0.000 2.439 1126 V HA 0.375 4.495 4.120 0.000 0.000 0.271 1126 V C 0.081 176.283 176.094 0.180 0.000 1.040 1126 V CA -0.096 62.287 62.300 0.138 0.000 1.002 1126 V CB 0.607 32.563 31.823 0.223 0.000 1.000 1126 V HN 0.610 nan 8.190 nan 0.000 0.477 1127 V N 4.488 124.472 119.914 0.117 0.000 2.628 1127 V HA 1.040 5.161 4.120 0.000 0.000 0.306 1127 V C 0.573 176.659 176.094 -0.014 0.000 1.045 1127 V CA 0.440 62.757 62.300 0.028 0.000 0.905 1127 V CB 1.283 33.081 31.823 -0.041 0.000 0.997 1127 V HN 1.178 nan 8.190 nan 0.000 0.436 1128 G N 2.843 111.528 108.800 -0.191 0.000 2.352 1128 G HA2 0.170 4.131 3.960 0.000 0.000 0.283 1128 G HA3 0.170 4.131 3.960 0.000 0.000 0.283 1128 G C -1.604 173.200 174.900 -0.161 0.000 1.308 1128 G CA -1.099 43.905 45.100 -0.160 0.000 0.892 1128 G HN 0.598 nan 8.290 nan 0.000 0.504 1129 L N 0.720 121.883 121.223 -0.101 0.000 2.361 1129 L HA 0.542 4.882 4.340 0.000 0.000 0.278 1129 L C -0.586 176.115 176.870 -0.282 0.000 1.113 1129 L CA -0.087 54.727 54.840 -0.043 0.000 0.849 1129 L CB 0.162 42.227 42.059 0.010 0.000 1.155 1129 L HN 0.337 nan 8.230 nan 0.000 0.452 1130 F N 1.527 121.462 119.950 -0.026 0.000 2.561 1130 F HA 0.836 5.364 4.527 0.000 0.000 0.321 1130 F C 0.820 176.615 175.800 -0.007 0.000 1.065 1130 F CA -0.053 57.933 58.000 -0.024 0.000 0.934 1130 F CB 2.065 41.038 39.000 -0.044 0.000 1.215 1130 F HN 0.595 nan 8.300 nan 0.000 0.471 1131 G N 0.969 109.871 108.800 0.171 0.000 2.225 1131 G HA2 0.366 4.326 3.960 0.000 0.000 0.203 1131 G HA3 0.366 4.326 3.960 0.000 0.000 0.203 1131 G C -0.951 173.983 174.900 0.057 0.000 1.335 1131 G CA -0.245 44.916 45.100 0.101 0.000 1.183 1131 G HN 1.314 nan 8.290 nan 0.000 0.488 1132 S N -2.094 113.630 115.700 0.041 0.000 2.843 1132 S HA 0.583 5.053 4.470 0.000 0.000 0.301 1132 S C 0.897 175.509 174.600 0.020 0.000 1.206 1132 S CA 0.734 58.950 58.200 0.025 0.000 0.875 1132 S CB 1.344 64.559 63.200 0.025 0.000 1.248 1132 S HN 1.197 nan 8.310 nan 0.000 0.555 1133 Q N 0.377 120.186 119.800 0.015 0.000 2.079 1133 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 1133 Q C 1.333 177.342 176.000 0.014 0.000 0.974 1133 Q CA 2.045 57.855 55.803 0.012 0.000 0.840 1133 Q CB -0.301 28.442 28.738 0.009 0.000 0.898 1133 Q HN 0.718 nan 8.270 nan 0.000 0.430 1134 E N -0.019 120.191 120.200 0.016 0.000 2.150 1134 E HA -0.067 4.283 4.350 0.000 0.000 0.193 1134 E C 0.085 176.698 176.600 0.021 0.000 0.985 1134 E CA 0.826 57.236 56.400 0.017 0.000 0.814 1134 E CB 0.202 29.913 29.700 0.017 0.000 0.752 1134 E HN -0.000 nan 8.360 nan 0.000 0.466 1135 R N -0.548 119.967 120.500 0.026 0.000 2.563 1135 R HA 0.360 4.700 4.340 0.000 0.000 0.262 1135 R C -1.913 174.412 176.300 0.041 0.000 1.128 1135 R CA -0.280 55.839 56.100 0.031 0.000 0.969 1135 R CB 1.265 31.584 30.300 0.032 0.000 1.251 1135 R HN 0.011 nan 8.270 nan 0.000 0.442 1136 S N 2.284 118.012 115.700 0.046 0.000 2.575 1136 S HA 0.710 5.181 4.470 0.000 0.000 0.278 1136 S C -1.375 173.271 174.600 0.077 0.000 1.139 1136 S CA -0.936 57.301 58.200 0.062 0.000 0.954 1136 S CB 1.938 65.165 63.200 0.045 0.000 1.054 1136 S HN 0.465 nan 8.310 nan 0.000 0.483 1137 D N 1.256 121.720 120.400 0.108 0.000 2.601 1137 D HA 0.377 5.017 4.640 0.000 0.000 0.230 1137 D C -1.412 175.001 176.300 0.187 0.000 1.106 1137 D CA -0.428 53.647 54.000 0.125 0.000 0.873 1137 D CB 1.855 42.706 40.800 0.085 0.000 1.515 1137 D HN 0.537 nan 8.370 nan 0.000 0.468 1138 F N 1.614 121.598 119.950 0.056 0.000 2.445 1138 F HA 0.376 4.904 4.527 0.000 0.000 0.359 1138 F C 0.248 176.095 175.800 0.078 0.000 1.101 1138 F CA 0.635 58.680 58.000 0.075 0.000 1.177 1138 F CB 0.774 39.786 39.000 0.019 0.000 1.110 1138 F HN 0.106 nan 8.300 nan 0.000 0.522 1139 T N 3.813 118.110 114.554 -0.428 0.000 2.665 1139 T HA 0.757 5.107 4.350 0.000 0.000 0.303 1139 T C -1.773 172.701 174.700 -0.376 0.000 1.334 1139 T CA -0.318 61.576 62.100 -0.343 0.000 1.011 1139 T CB 0.961 69.726 68.868 -0.172 0.000 1.573 1139 T HN 0.831 nan 8.240 nan 0.000 0.492 1140 A N 1.769 124.418 122.820 -0.285 0.000 2.342 1140 A HA 0.812 5.132 4.320 0.000 0.000 0.323 1140 A C -1.134 176.291 177.584 -0.264 0.000 1.125 1140 A CA -0.591 51.316 52.037 -0.218 0.000 0.785 1140 A CB 0.694 19.622 19.000 -0.121 0.000 1.221 1140 A HN 0.616 nan 8.150 nan 0.000 0.463 1141 I N 0.986 121.386 120.570 -0.283 0.000 2.608 1141 I HA 0.843 5.013 4.170 0.000 0.000 0.295 1141 I C 0.523 176.580 176.117 -0.100 0.000 1.049 1141 I CA 0.130 61.265 61.300 -0.275 0.000 1.063 1141 I CB 1.224 38.906 38.000 -0.530 0.000 1.248 1141 I HN 1.216 nan 8.210 nan 0.000 0.424 1142 G N 5.973 114.740 108.800 -0.056 0.000 2.339 1142 G HA2 0.074 4.034 3.960 0.000 0.000 0.381 1142 G HA3 0.074 4.034 3.960 0.000 0.000 0.381 1142 G C -2.886 172.030 174.900 0.027 0.000 1.400 1142 G CA -0.744 44.354 45.100 -0.003 0.000 1.002 1142 G HN 0.319 nan 8.290 nan 0.000 0.633 1143 P HA -0.088 nan 4.420 nan 0.000 0.217 1143 P C 2.124 179.483 177.300 0.098 0.000 1.151 1143 P CA 2.178 65.309 63.100 0.051 0.000 0.849 1143 P CB 0.120 31.850 31.700 0.049 0.000 0.787 1144 S N -0.917 114.871 115.700 0.147 0.000 2.370 1144 S HA -0.120 4.350 4.470 0.000 0.000 0.226 1144 S C 1.946 176.722 174.600 0.293 0.000 1.033 1144 S CA 1.349 59.721 58.200 0.288 0.000 1.011 1144 S CB -1.153 62.154 63.200 0.179 0.000 0.852 1144 S HN -0.008 nan 8.310 nan 0.000 0.457 1145 V N 2.610 122.633 119.914 0.182 0.000 2.358 1145 V HA -0.185 3.936 4.120 0.000 0.000 0.246 1145 V C 1.881 178.096 176.094 0.201 0.000 1.047 1145 V CA 1.600 64.037 62.300 0.230 0.000 1.035 1145 V CB -1.018 30.897 31.823 0.154 0.000 0.658 1145 V HN 0.507 nan 8.190 nan 0.000 0.452 1146 N N 0.360 119.112 118.700 0.086 0.000 2.069 1146 N HA -0.170 4.570 4.740 0.000 0.000 0.191 1146 N C 1.886 177.384 175.510 -0.020 0.000 1.031 1146 N CA 1.609 54.659 53.050 -0.000 0.000 0.852 1146 N CB -0.255 38.226 38.487 -0.010 0.000 1.018 1146 N HN 0.393 nan 8.380 nan 0.000 0.423 1147 I N 1.321 121.896 120.570 0.009 0.000 2.163 1147 I HA -0.283 3.887 4.170 0.000 0.000 0.243 1147 I C 2.557 178.661 176.117 -0.021 0.000 1.085 1147 I CA 0.972 62.231 61.300 -0.068 0.000 1.347 1147 I CB -0.435 37.422 38.000 -0.238 0.000 1.044 1147 I HN 0.183 nan 8.210 nan 0.000 0.408 1148 A N 0.667 123.574 122.820 0.144 0.000 1.933 1148 A HA -0.173 4.147 4.320 0.000 0.000 0.218 1148 A C 2.525 180.212 177.584 0.171 0.000 1.175 1148 A CA 1.914 54.116 52.037 0.275 0.000 0.628 1148 A CB -0.764 18.529 19.000 0.488 0.000 0.814 1148 A HN 0.460 nan 8.150 nan 0.000 0.444 1149 A N -0.254 122.480 122.820 -0.143 0.000 1.898 1149 A HA -0.122 4.198 4.320 0.000 0.000 0.216 1149 A C 2.215 179.633 177.584 -0.276 0.000 1.181 1149 A CA 1.486 53.135 52.037 -0.647 0.000 0.620 1149 A CB -0.403 18.045 19.000 -0.919 0.000 0.819 1149 A HN 0.531 nan 8.150 nan 0.000 0.442 1150 R N -0.517 119.887 120.500 -0.160 0.000 2.148 1150 R HA 0.065 4.405 4.340 0.000 0.000 0.227 1150 R C 1.900 178.167 176.300 -0.054 0.000 1.103 1150 R CA 1.031 57.072 56.100 -0.098 0.000 0.983 1150 R CB -0.377 29.877 30.300 -0.077 0.000 0.874 1150 R HN 0.502 nan 8.270 nan 0.000 0.451 1151 L N 0.392 121.598 121.223 -0.029 0.000 2.072 1151 L HA -0.158 4.182 4.340 0.000 0.000 0.205 1151 L C 2.790 179.678 176.870 0.030 0.000 1.079 1151 L CA 1.028 55.872 54.840 0.006 0.000 0.752 1151 L CB -0.502 41.576 42.059 0.032 0.000 0.906 1151 L HN 0.248 nan 8.230 nan 0.000 0.436 1152 Q N 0.972 120.797 119.800 0.042 0.000 2.124 1152 Q HA -0.232 4.109 4.340 0.000 0.000 0.202 1152 Q C 1.683 177.699 176.000 0.026 0.000 0.977 1152 Q CA 1.758 57.602 55.803 0.068 0.000 0.850 1152 Q CB 0.069 28.868 28.738 0.100 0.000 0.901 1152 Q HN 0.608 nan 8.270 nan 0.000 0.429 1153 E N -0.555 119.634 120.200 -0.018 0.000 2.299 1153 E HA 0.016 4.367 4.350 0.000 0.000 0.193 1153 E C 1.673 178.269 176.600 -0.006 0.000 0.998 1153 E CA 0.552 56.939 56.400 -0.023 0.000 0.851 1153 E CB 0.120 29.788 29.700 -0.054 0.000 0.795 1153 E HN 0.398 nan 8.360 nan 0.000 0.492 1154 A N 1.126 123.944 122.820 -0.002 0.000 2.021 1154 A HA -0.002 4.318 4.320 0.000 0.000 0.216 1154 A C 1.599 179.193 177.584 0.017 0.000 1.163 1154 A CA 0.444 52.484 52.037 0.004 0.000 0.676 1154 A CB -0.019 18.980 19.000 -0.001 0.000 0.818 1154 A HN 0.139 nan 8.150 nan 0.000 0.453 1155 T N 0.312 114.884 114.554 0.031 0.000 2.860 1155 T HA 0.487 4.838 4.350 0.000 0.000 0.299 1155 T C 0.510 175.238 174.700 0.046 0.000 1.045 1155 T CA 0.051 62.176 62.100 0.042 0.000 1.071 1155 T CB 0.458 69.363 68.868 0.062 0.000 0.985 1155 T HN 0.573 nan 8.240 nan 0.000 0.537 1156 A N 4.600 127.446 122.820 0.044 0.000 2.327 1156 A HA 0.544 4.864 4.320 0.000 0.000 0.255 1156 A C -2.311 175.311 177.584 0.063 0.000 1.099 1156 A CA -1.358 50.706 52.037 0.044 0.000 0.801 1156 A CB -0.552 18.468 19.000 0.034 0.000 1.062 1156 A HN 0.659 nan 8.150 nan 0.000 0.496 1157 P HA 0.042 nan 4.420 nan 0.000 0.265 1157 P C -0.402 176.952 177.300 0.089 0.000 1.193 1157 P CA 0.438 63.585 63.100 0.079 0.000 0.765 1157 P CB 0.134 31.870 31.700 0.060 0.000 0.823 1158 N N -0.320 118.462 118.700 0.136 0.000 2.725 1158 N HA -0.143 4.598 4.740 0.000 0.000 0.251 1158 N C -0.359 175.185 175.510 0.055 0.000 1.031 1158 N CA 1.350 54.468 53.050 0.113 0.000 0.720 1158 N CB -1.389 37.139 38.487 0.069 0.000 0.930 1158 N HN 0.581 nan 8.380 nan 0.000 0.543 1159 S N -1.288 114.465 115.700 0.089 0.000 2.697 1159 S HA 0.861 5.331 4.470 0.000 0.000 0.289 1159 S C -0.280 174.364 174.600 0.073 0.000 1.149 1159 S CA -0.950 57.279 58.200 0.048 0.000 0.850 1159 S CB 2.668 65.897 63.200 0.047 0.000 1.151 1159 S HN 0.150 nan 8.310 nan 0.000 0.491 1160 I N 1.256 121.851 120.570 0.042 0.000 2.439 1160 I HA 0.415 4.586 4.170 0.000 0.000 0.285 1160 I C -0.778 175.370 176.117 0.052 0.000 1.021 1160 I CA -0.375 60.961 61.300 0.059 0.000 1.091 1160 I CB 1.829 39.838 38.000 0.014 0.000 1.242 1160 I HN 0.636 nan 8.210 nan 0.000 0.439 1161 M N 8.262 127.905 119.600 0.071 0.000 2.294 1161 M HA 0.717 5.197 4.480 0.000 0.000 0.335 1161 M C -1.172 175.165 176.300 0.062 0.000 1.079 1161 M CA -0.618 54.713 55.300 0.052 0.000 0.982 1161 M CB 1.823 34.451 32.600 0.047 0.000 1.651 1161 M HN 0.481 nan 8.290 nan 0.000 0.437 1162 V N 1.461 121.403 119.914 0.046 0.000 3.126 1162 V HA 0.855 4.976 4.120 0.000 0.000 0.314 1162 V C -0.323 175.803 176.094 0.054 0.000 1.138 1162 V CA -0.633 61.707 62.300 0.067 0.000 1.034 1162 V CB 1.568 33.428 31.823 0.062 0.000 1.075 1162 V HN 0.942 nan 8.190 nan 0.000 0.442 1163 S N 1.042 116.805 115.700 0.104 0.000 2.707 1163 S HA 0.732 5.203 4.470 0.000 0.000 0.276 1163 S C 1.326 175.972 174.600 0.078 0.000 1.179 1163 S CA -0.057 58.196 58.200 0.089 0.000 0.992 1163 S CB 1.289 64.614 63.200 0.209 0.000 1.030 1163 S HN 1.942 nan 8.310 nan 0.000 0.554 1164 A N 0.747 123.591 122.820 0.041 0.000 1.940 1164 A HA -0.112 4.208 4.320 0.000 0.000 0.219 1164 A C 2.100 179.717 177.584 0.056 0.000 1.176 1164 A CA 2.002 54.050 52.037 0.018 0.000 0.631 1164 A CB -1.048 17.949 19.000 -0.005 0.000 0.814 1164 A HN 0.858 nan 8.150 nan 0.000 0.446 1165 M N -0.436 119.232 119.600 0.114 0.000 2.149 1165 M HA -0.099 4.381 4.480 0.000 0.000 0.261 1165 M C 1.818 178.221 176.300 0.170 0.000 1.064 1165 M CA 1.691 57.066 55.300 0.124 0.000 1.102 1165 M CB -0.372 32.309 32.600 0.135 0.000 1.369 1165 M HN 0.146 nan 8.290 nan 0.000 0.408 1166 V N -0.472 119.540 119.914 0.163 0.000 2.446 1166 V HA -0.057 4.064 4.120 0.000 0.000 0.244 1166 V C 2.426 178.623 176.094 0.173 0.000 1.039 1166 V CA 1.421 63.826 62.300 0.175 0.000 1.045 1166 V CB -1.323 30.568 31.823 0.114 0.000 0.681 1166 V HN 0.563 nan 8.190 nan 0.000 0.459 1167 A N 0.817 123.692 122.820 0.092 0.000 2.024 1167 A HA -0.285 4.035 4.320 0.000 0.000 0.220 1167 A C 2.203 179.798 177.584 0.018 0.000 1.164 1167 A CA 1.866 53.931 52.037 0.047 0.000 0.643 1167 A CB -0.569 18.436 19.000 0.009 0.000 0.806 1167 A HN 0.776 nan 8.150 nan 0.000 0.451 1168 Q N -1.933 117.850 119.800 -0.028 0.000 2.364 1168 Q HA -0.178 4.162 4.340 0.000 0.000 0.209 1168 Q C 1.059 176.913 176.000 -0.244 0.000 0.977 1168 Q CA 1.735 57.438 55.803 -0.166 0.000 0.885 1168 Q CB -0.513 28.060 28.738 -0.276 0.000 0.941 1168 Q HN 0.765 nan 8.270 nan 0.000 0.464 1169 Y N 0.197 120.491 120.300 -0.011 0.000 2.458 1169 Y HA 0.273 4.823 4.550 0.000 0.000 0.256 1169 Y C 0.329 176.219 175.900 -0.017 0.000 1.159 1169 Y CA -0.525 57.567 58.100 -0.014 0.000 1.261 1169 Y CB 1.183 39.632 38.460 -0.018 0.000 1.119 1169 Y HN -0.106 nan 8.280 nan 0.000 0.524 1170 V N 2.411 122.389 119.914 0.106 0.000 2.439 1170 V HA 0.249 4.369 4.120 0.000 0.000 0.282 1170 V C -2.170 173.939 176.094 0.024 0.000 1.039 1170 V CA -2.549 59.784 62.300 0.056 0.000 0.913 1170 V CB 1.055 32.901 31.823 0.039 0.000 0.983 1170 V HN -0.053 nan 8.190 nan 0.000 0.460 1171 P HA 0.023 nan 4.420 nan 0.000 0.262 1171 P C 0.499 177.799 177.300 -0.000 0.000 1.182 1171 P CA 0.149 63.253 63.100 0.007 0.000 0.761 1171 P CB 0.427 32.131 31.700 0.006 0.000 0.795 1172 D N 3.328 123.724 120.400 -0.005 0.000 2.149 1172 D HA -0.222 4.418 4.640 0.000 0.000 0.194 1172 D C 1.442 177.738 176.300 -0.007 0.000 1.001 1172 D CA 1.405 55.400 54.000 -0.009 0.000 0.849 1172 D CB -0.210 40.584 40.800 -0.010 0.000 0.939 1172 D HN 0.589 nan 8.370 nan 0.000 0.449 1173 E N 1.154 121.351 120.200 -0.005 0.000 2.463 1173 E HA -0.164 4.186 4.350 0.000 0.000 0.201 1173 E C 1.173 177.769 176.600 -0.006 0.000 1.045 1173 E CA 0.674 57.071 56.400 -0.005 0.000 0.872 1173 E CB -0.417 29.281 29.700 -0.004 0.000 0.797 1173 E HN 0.459 nan 8.360 nan 0.000 0.538 1174 E N 0.361 120.558 120.200 -0.005 0.000 2.472 1174 E HA 0.190 4.540 4.350 0.000 0.000 0.196 1174 E C 0.271 176.867 176.600 -0.007 0.000 1.033 1174 E CA -0.186 56.210 56.400 -0.006 0.000 0.886 1174 E CB 0.351 30.048 29.700 -0.004 0.000 0.944 1174 E HN 0.247 nan 8.360 nan 0.000 0.492 1175 I N 2.414 122.979 120.570 -0.008 0.000 2.308 1175 I HA -0.001 4.169 4.170 0.000 0.000 0.293 1175 I C 1.041 177.152 176.117 -0.011 0.000 1.078 1175 I CA -0.361 60.933 61.300 -0.010 0.000 1.292 1175 I CB 0.702 38.693 38.000 -0.015 0.000 1.423 1175 I HN 0.056 nan 8.210 nan 0.000 0.493 1176 I N 4.494 125.058 120.570 -0.009 0.000 2.286 1176 I HA -0.023 4.147 4.170 0.000 0.000 0.245 1176 I C 1.021 177.133 176.117 -0.008 0.000 1.104 1176 I CA 1.324 62.619 61.300 -0.007 0.000 1.397 1176 I CB -0.764 37.232 38.000 -0.006 0.000 1.072 1176 I HN 0.567 nan 8.210 nan 0.000 0.417 1177 K N 0.722 121.115 120.400 -0.011 0.000 2.523 1177 K HA 0.500 4.820 4.320 0.000 0.000 0.257 1177 K C -0.963 175.621 176.600 -0.028 0.000 0.932 1177 K CA -0.610 55.668 56.287 -0.014 0.000 0.812 1177 K CB 2.379 34.875 32.500 -0.006 0.000 1.326 1177 K HN -0.108 nan 8.250 nan 0.000 0.433 1178 R N 1.983 122.461 120.500 -0.037 0.000 2.637 1178 R HA 0.371 4.711 4.340 0.000 0.000 0.291 1178 R C -1.261 174.997 176.300 -0.070 0.000 0.963 1178 R CA -0.815 55.240 56.100 -0.074 0.000 0.901 1178 R CB 2.054 32.303 30.300 -0.085 0.000 1.160 1178 R HN 0.733 nan 8.270 nan 0.000 0.457 1179 E N 2.905 123.033 120.200 -0.119 0.000 2.451 1179 E HA 0.136 4.486 4.350 0.000 0.000 0.295 1179 E C -1.511 175.027 176.600 -0.103 0.000 0.966 1179 E CA -0.550 55.816 56.400 -0.058 0.000 0.808 1179 E CB 0.965 30.665 29.700 -0.001 0.000 1.242 1179 E HN 0.324 nan 8.360 nan 0.000 0.412 1180 F N 3.602 123.553 119.950 0.001 0.000 2.456 1180 F HA 0.355 4.882 4.527 0.000 0.000 0.358 1180 F C 0.131 175.928 175.800 -0.004 0.000 1.095 1180 F CA 0.103 58.102 58.000 -0.002 0.000 1.216 1180 F CB 0.687 39.686 39.000 -0.002 0.000 1.125 1180 F HN 0.267 nan 8.300 nan 0.000 0.549 1181 L N 2.754 124.072 121.223 0.159 0.000 2.362 1181 L HA 0.397 4.738 4.340 0.000 0.000 0.271 1181 L C -0.655 176.262 176.870 0.078 0.000 1.002 1181 L CA -1.022 53.871 54.840 0.088 0.000 0.818 1181 L CB 2.176 44.255 42.059 0.034 0.000 1.298 1181 L HN 0.440 nan 8.230 nan 0.000 0.420 1182 E N 2.903 123.134 120.200 0.051 0.000 2.044 1182 E HA 0.404 4.754 4.350 0.000 0.000 0.282 1182 E C -1.198 175.411 176.600 0.014 0.000 1.031 1182 E CA -0.169 56.251 56.400 0.032 0.000 0.824 1182 E CB 0.586 30.299 29.700 0.021 0.000 1.076 1182 E HN 0.336 nan 8.360 nan 0.000 0.395 1183 L N 4.112 125.339 121.223 0.006 0.000 2.307 1183 L HA 0.382 4.723 4.340 0.000 0.000 0.282 1183 L C 0.577 177.439 176.870 -0.013 0.000 1.051 1183 L CA -0.976 53.858 54.840 -0.011 0.000 0.804 1183 L CB 1.182 43.226 42.059 -0.026 0.000 1.197 1183 L HN 0.443 nan 8.230 nan 0.000 0.431 1184 K N 1.696 122.085 120.400 -0.018 0.000 2.518 1184 K HA 0.031 4.351 4.320 0.000 0.000 0.276 1184 K C 1.110 177.700 176.600 -0.017 0.000 0.974 1184 K CA 1.042 57.319 56.287 -0.018 0.000 0.986 1184 K CB 0.309 32.795 32.500 -0.023 0.000 0.901 1184 K HN 0.829 nan 8.250 nan 0.000 0.497 1185 G N 2.826 111.619 108.800 -0.012 0.000 2.189 1185 G HA2 -0.218 3.742 3.960 0.000 0.000 0.267 1185 G HA3 -0.218 3.742 3.960 0.000 0.000 0.267 1185 G C -0.033 174.864 174.900 -0.004 0.000 0.975 1185 G CA 0.496 45.590 45.100 -0.009 0.000 0.644 1185 G HN 0.490 nan 8.290 nan 0.000 0.537 1186 I N 1.271 121.839 120.570 -0.004 0.000 2.406 1186 I HA 0.345 4.515 4.170 0.000 0.000 0.290 1186 I C 0.464 176.584 176.117 0.005 0.000 0.999 1186 I CA -1.055 60.246 61.300 0.001 0.000 1.124 1186 I CB 1.445 39.444 38.000 -0.003 0.000 1.289 1186 I HN -0.086 nan 8.210 nan 0.000 0.441 1187 D N 3.286 123.690 120.400 0.008 0.000 2.106 1187 D HA -0.058 4.582 4.640 0.000 0.000 0.203 1187 D C 0.305 176.610 176.300 0.009 0.000 0.977 1187 D CA 1.115 55.119 54.000 0.006 0.000 0.844 1187 D CB 0.471 41.274 40.800 0.005 0.000 1.002 1187 D HN 0.455 nan 8.370 nan 0.000 0.461 1188 E N 2.210 122.421 120.200 0.017 0.000 2.299 1188 E HA 0.170 4.520 4.350 0.000 0.000 0.272 1188 E C -2.163 174.468 176.600 0.051 0.000 1.043 1188 E CA -1.652 54.764 56.400 0.027 0.000 0.895 1188 E CB 0.456 30.180 29.700 0.038 0.000 1.011 1188 E HN 0.082 nan 8.360 nan 0.000 0.432 1189 P HA -0.043 nan 4.420 nan 0.000 0.266 1189 P C -0.597 176.850 177.300 0.245 0.000 1.195 1189 P CA 0.081 63.260 63.100 0.132 0.000 0.768 1189 P CB 0.550 32.303 31.700 0.088 0.000 0.838 1190 V N 4.260 124.288 119.914 0.190 0.000 2.394 1190 V HA 0.281 4.401 4.120 0.000 0.000 0.282 1190 V C 0.276 176.376 176.094 0.009 0.000 1.031 1190 V CA -0.635 61.727 62.300 0.104 0.000 0.881 1190 V CB 1.246 33.068 31.823 -0.003 0.000 0.982 1190 V HN 0.509 nan 8.190 nan 0.000 0.451 1191 M N 6.219 125.719 119.600 -0.167 0.000 2.194 1191 M HA 0.348 4.828 4.480 0.000 0.000 0.347 1191 M C 0.243 176.390 176.300 -0.255 0.000 1.439 1191 M CA 0.171 55.155 55.300 -0.527 0.000 1.131 1191 M CB 0.330 32.560 32.600 -0.617 0.000 1.733 1191 M HN 0.896 nan 8.290 nan 0.000 0.467 1192 T N 2.459 116.883 114.554 -0.217 0.000 2.925 1192 T HA 0.807 5.157 4.350 0.000 0.000 0.285 1192 T C -0.787 173.854 174.700 -0.099 0.000 1.021 1192 T CA -0.822 61.212 62.100 -0.109 0.000 1.042 1192 T CB 0.986 69.817 68.868 -0.062 0.000 1.037 1192 T HN 0.752 nan 8.240 nan 0.000 0.481 1193 C N 2.604 121.873 119.300 -0.051 0.000 2.432 1193 C HA 0.568 5.028 4.460 0.000 0.000 0.334 1193 C C 0.028 175.011 174.990 -0.012 0.000 1.155 1193 C CA -1.001 57.994 59.018 -0.039 0.000 1.335 1193 C CB 0.628 28.347 27.740 -0.036 0.000 1.964 1193 C HN 0.876 nan 8.230 nan 0.000 0.444 1194 V N 5.378 125.286 119.914 -0.010 0.000 2.455 1194 V HA 0.301 4.421 4.120 0.000 0.000 0.273 1194 V C 0.474 176.567 176.094 -0.002 0.000 1.045 1194 V CA 0.117 62.418 62.300 0.001 0.000 0.976 1194 V CB 0.458 32.282 31.823 0.003 0.000 0.993 1194 V HN 0.798 nan 8.190 nan 0.000 0.475 1195 I N 1.836 122.406 120.570 0.001 0.000 2.676 1195 I HA 0.593 4.763 4.170 0.000 0.000 0.309 1195 I C 0.241 176.351 176.117 -0.011 0.000 0.990 1195 I CA -0.849 60.448 61.300 -0.005 0.000 1.168 1195 I CB 1.274 39.272 38.000 -0.003 0.000 1.343 1195 I HN 0.487 nan 8.210 nan 0.000 0.482 1196 N N 5.279 123.971 118.700 -0.014 0.000 2.452 1196 N HA 0.157 4.897 4.740 0.000 0.000 0.266 1196 N C -1.628 173.864 175.510 -0.029 0.000 1.209 1196 N CA -1.733 51.305 53.050 -0.019 0.000 0.929 1196 N CB 0.564 39.042 38.487 -0.016 0.000 1.063 1196 N HN 0.453 nan 8.380 nan 0.000 0.472 1197 P HA -0.055 nan 4.420 nan 0.000 0.239 1197 P C -0.351 176.914 177.300 -0.058 0.000 1.184 1197 P CA 0.778 63.842 63.100 -0.061 0.000 0.760 1197 P CB 0.427 32.082 31.700 -0.074 0.000 0.884 1198 N N -0.362 118.314 118.700 -0.041 0.000 2.604 1198 N HA 0.311 5.052 4.740 0.000 0.000 0.234 1198 N C 1.015 176.507 175.510 -0.030 0.000 1.064 1198 N CA 0.273 53.302 53.050 -0.035 0.000 1.202 1198 N CB 0.065 38.536 38.487 -0.028 0.000 1.575 1198 N HN 0.088 nan 8.380 nan 0.000 0.619 1199 M N -1.489 118.098 119.600 -0.022 0.000 3.350 1199 M HA 0.330 4.811 4.480 0.000 0.000 0.299 1199 M C -2.178 174.114 176.300 -0.013 0.000 0.920 1199 M CA -0.135 55.155 55.300 -0.018 0.000 0.904 1199 M CB -0.127 32.462 32.600 -0.018 0.000 1.815 1199 M HN 0.205 nan 8.290 nan 0.000 0.572 1200 L N 0.000 121.217 121.223 -0.010 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