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 1wc6_1_B DATA FIRST_RESID 1004 DATA SEQUENCE LRPEPRLITI LFSDIVGFTR MSNALQSQGV AELLNEYLGE MTRAVFENQG DATA SEQUENCE TVDKFVGDAI MALYGAPEEM SPSEQVRRAI ATARQMLVAL EKLNQGWQER DATA SEQUENCE GLVGXXXVPP VRFRCGIHQG MAVVGLFGSQ ERSDFTAIGP SVNIAARLQE DATA SEQUENCE ATAPNSIMVS AMVAQYVPDE EIIKREFLEL KGIDEPVMTC VINPNM 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 0.000 176.903 176.870 0.055 0.000 1.165 1004 L CA 0.000 54.871 54.840 0.052 0.000 0.813 1004 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 1005 R N 3.155 123.650 120.500 -0.009 0.000 2.484 1005 R HA 0.206 4.544 4.340 -0.003 0.000 0.293 1005 R C -2.292 173.952 176.300 -0.093 0.000 1.023 1005 R CA -1.273 54.784 56.100 -0.072 0.000 1.037 1005 R CB 0.007 30.271 30.300 -0.060 0.000 0.951 1005 R HN 0.288 nan 8.270 nan 0.000 0.418 1006 P HA -0.064 nan 4.420 nan 0.000 0.256 1006 P C -0.927 176.325 177.300 -0.080 0.000 1.173 1006 P CA 0.838 63.764 63.100 -0.291 0.000 0.768 1006 P CB 0.515 31.739 31.700 -0.794 0.000 0.758 1007 E N 4.576 124.784 120.200 0.014 0.000 2.356 1007 E HA 0.365 4.713 4.350 -0.003 0.000 0.275 1007 E C -2.593 174.047 176.600 0.068 0.000 0.904 1007 E CA -2.328 54.094 56.400 0.037 0.000 0.757 1007 E CB 2.289 32.009 29.700 0.034 0.000 1.232 1007 E HN 0.344 nan 8.360 nan 0.000 0.442 1008 P HA 0.168 nan 4.420 nan 0.000 0.268 1008 P C -0.541 176.791 177.300 0.054 0.000 1.205 1008 P CA -0.024 63.113 63.100 0.061 0.000 0.771 1008 P CB 1.129 32.859 31.700 0.050 0.000 0.858 1009 R N 1.889 122.420 120.500 0.052 0.000 2.561 1009 R HA 0.375 4.713 4.340 -0.003 0.000 0.266 1009 R C -1.253 175.066 176.300 0.032 0.000 1.091 1009 R CA -1.030 55.098 56.100 0.047 0.000 0.927 1009 R CB 1.299 31.639 30.300 0.067 0.000 1.240 1009 R HN 0.318 nan 8.270 nan 0.000 0.449 1010 L N 6.676 127.913 121.223 0.023 0.000 2.385 1010 L HA 0.426 4.764 4.340 -0.003 0.000 0.281 1010 L C -0.722 176.148 176.870 0.001 0.000 1.106 1010 L CA 0.319 55.162 54.840 0.005 0.000 0.856 1010 L CB 0.210 42.274 42.059 0.008 0.000 1.186 1010 L HN 0.559 nan 8.230 nan 0.000 0.453 1011 I N 0.479 121.042 120.570 -0.012 0.000 3.074 1011 I HA 0.613 4.781 4.170 -0.003 0.000 0.310 1011 I C -0.539 175.563 176.117 -0.025 0.000 1.153 1011 I CA -0.664 60.639 61.300 0.006 0.000 0.993 1011 I CB 2.378 40.398 38.000 0.033 0.000 1.237 1011 I HN 0.273 nan 8.210 nan 0.000 0.443 1012 T N 4.513 119.083 114.554 0.028 0.000 2.770 1012 T HA 0.597 4.946 4.350 -0.003 0.000 0.297 1012 T C -0.322 174.444 174.700 0.110 0.000 0.997 1012 T CA -0.107 61.998 62.100 0.009 0.000 0.949 1012 T CB 0.450 69.284 68.868 -0.057 0.000 0.941 1012 T HN 0.302 nan 8.240 nan 0.000 0.457 1013 I N 4.080 124.686 120.570 0.059 0.000 2.342 1013 I HA 0.409 4.577 4.170 -0.003 0.000 0.291 1013 I C -0.111 176.042 176.117 0.060 0.000 1.010 1013 I CA -0.422 60.900 61.300 0.037 0.000 1.308 1013 I CB 0.933 38.976 38.000 0.071 0.000 1.400 1013 I HN 0.457 nan 8.210 nan 0.000 0.488 1014 L N 6.809 128.030 121.223 -0.004 0.000 2.333 1014 L HA 0.626 4.964 4.340 -0.003 0.000 0.280 1014 L C -1.558 175.249 176.870 -0.105 0.000 1.004 1014 L CA -0.318 54.540 54.840 0.030 0.000 0.820 1014 L CB 0.812 42.917 42.059 0.077 0.000 1.247 1014 L HN 0.347 nan 8.230 nan 0.000 0.416 1015 F N 2.949 122.934 119.950 0.058 0.000 2.467 1015 F HA 0.468 4.993 4.527 -0.003 0.000 0.336 1015 F C 0.119 175.954 175.800 0.058 0.000 1.123 1015 F CA -0.422 57.603 58.000 0.043 0.000 0.964 1015 F CB 2.305 41.334 39.000 0.047 0.000 1.136 1015 F HN 0.498 nan 8.300 nan 0.000 0.447 1016 S N 2.154 117.968 115.700 0.190 0.000 2.733 1016 S HA 0.410 4.878 4.470 -0.003 0.000 0.307 1016 S C -1.385 173.328 174.600 0.189 0.000 1.127 1016 S CA -0.809 57.449 58.200 0.097 0.000 1.097 1016 S CB 1.095 64.094 63.200 -0.336 0.000 1.003 1016 S HN 0.509 nan 8.310 nan 0.000 0.477 1017 D N 2.616 123.177 120.400 0.268 0.000 2.185 1017 D HA 0.443 5.081 4.640 -0.003 0.000 0.247 1017 D C -0.140 176.293 176.300 0.223 0.000 1.027 1017 D CA -0.737 53.384 54.000 0.203 0.000 0.861 1017 D CB 1.307 42.198 40.800 0.153 0.000 1.202 1017 D HN 0.617 nan 8.370 nan 0.000 0.453 1018 I N 2.490 123.099 120.570 0.065 0.000 2.496 1018 I HA 0.068 4.236 4.170 -0.003 0.000 0.285 1018 I C 0.436 176.621 176.117 0.113 0.000 1.080 1018 I CA -0.729 60.589 61.300 0.031 0.000 1.404 1018 I CB 1.340 39.180 38.000 -0.266 0.000 1.403 1018 I HN 0.058 nan 8.210 nan 0.000 0.539 1019 V N 5.721 125.714 119.914 0.133 0.000 2.572 1019 V HA 0.121 4.239 4.120 -0.003 0.000 0.291 1019 V C 1.147 177.297 176.094 0.092 0.000 1.039 1019 V CA 0.250 62.610 62.300 0.100 0.000 1.055 1019 V CB 0.741 32.610 31.823 0.076 0.000 0.969 1019 V HN 1.119 nan 8.190 nan 0.000 0.482 1020 G N 4.418 113.262 108.800 0.074 0.000 2.395 1020 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.292 1020 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.292 1020 G C 0.304 175.234 174.900 0.051 0.000 0.953 1020 G CA 0.751 45.879 45.100 0.046 0.000 1.207 1020 G HN 0.873 nan 8.290 nan 0.000 0.503 1021 F N 0.372 120.287 119.950 -0.058 0.000 2.416 1021 F HA 0.083 4.607 4.527 -0.004 0.000 0.296 1021 F C 2.454 178.207 175.800 -0.078 0.000 1.099 1021 F CA 1.806 59.750 58.000 -0.094 0.000 1.427 1021 F CB 0.053 38.987 39.000 -0.110 0.000 1.079 1021 F HN 0.227 nan 8.300 nan 0.000 0.536 1022 T N 0.718 115.227 114.554 -0.075 0.000 2.788 1022 T HA -0.164 4.184 4.350 -0.003 0.000 0.268 1022 T C 1.730 176.316 174.700 -0.190 0.000 1.044 1022 T CA 1.229 63.249 62.100 -0.133 0.000 1.139 1022 T CB -0.306 68.541 68.868 -0.036 0.000 0.867 1022 T HN 0.249 nan 8.240 nan 0.000 0.454 1023 R N 0.359 120.772 120.500 -0.145 0.000 2.369 1023 R HA 0.193 4.531 4.340 -0.003 0.000 0.200 1023 R C 1.622 177.803 176.300 -0.199 0.000 1.046 1023 R CA 0.648 56.669 56.100 -0.131 0.000 1.057 1023 R CB -0.271 29.982 30.300 -0.079 0.000 0.888 1023 R HN 0.442 nan 8.270 nan 0.000 0.474 1024 M N -2.136 117.256 119.600 -0.347 0.000 2.429 1024 M HA 0.083 4.561 4.480 -0.003 0.000 0.230 1024 M C 1.263 177.275 176.300 -0.480 0.000 1.469 1024 M CA 0.376 55.413 55.300 -0.439 0.000 1.097 1024 M CB 0.651 32.870 32.600 -0.636 0.000 1.490 1024 M HN -0.107 nan 8.290 nan 0.000 0.556 1025 S N 2.302 117.639 115.700 -0.605 0.000 2.584 1025 S HA -0.049 4.420 4.470 -0.003 0.000 0.240 1025 S C 1.161 175.627 174.600 -0.223 0.000 0.975 1025 S CA 1.167 59.120 58.200 -0.411 0.000 0.949 1025 S CB -0.601 62.402 63.200 -0.328 0.000 0.761 1025 S HN 0.536 nan 8.310 nan 0.000 0.536 1026 N N 0.450 119.026 118.700 -0.207 0.000 2.430 1026 N HA 0.213 4.952 4.740 -0.003 0.000 0.235 1026 N C 1.428 176.865 175.510 -0.122 0.000 1.108 1026 N CA 0.660 53.631 53.050 -0.133 0.000 0.834 1026 N CB -0.537 37.886 38.487 -0.107 0.000 1.430 1026 N HN 0.197 nan 8.380 nan 0.000 0.463 1027 A N 3.151 125.884 122.820 -0.145 0.000 1.839 1027 A HA 0.224 4.542 4.320 -0.003 0.000 0.213 1027 A C 1.452 178.966 177.584 -0.117 0.000 1.274 1027 A CA 0.868 52.834 52.037 -0.119 0.000 0.608 1027 A CB -1.370 17.556 19.000 -0.124 0.000 0.920 1027 A HN 0.384 nan 8.150 nan 0.000 0.465 1028 L N -1.966 119.169 121.223 -0.146 0.000 2.456 1028 L HA 0.211 4.549 4.340 -0.003 0.000 0.266 1028 L C -0.060 176.739 176.870 -0.118 0.000 1.258 1028 L CA -0.801 53.962 54.840 -0.129 0.000 0.823 1028 L CB -0.157 41.808 42.059 -0.158 0.000 1.100 1028 L HN 0.447 nan 8.230 nan 0.000 0.531 1029 Q N 0.414 120.160 119.800 -0.091 0.000 2.312 1029 Q HA 0.157 4.495 4.340 -0.003 0.000 0.236 1029 Q C 1.289 177.245 176.000 -0.073 0.000 0.965 1029 Q CA 0.193 55.953 55.803 -0.071 0.000 0.894 1029 Q CB 1.065 29.774 28.738 -0.048 0.000 1.225 1029 Q HN 0.902 nan 8.270 nan 0.000 0.478 1030 S N 1.327 116.994 115.700 -0.056 0.000 2.380 1030 S HA -0.311 4.157 4.470 -0.003 0.000 0.229 1030 S C 1.536 176.116 174.600 -0.034 0.000 1.050 1030 S CA 1.551 59.725 58.200 -0.043 0.000 1.100 1030 S CB -0.240 62.944 63.200 -0.026 0.000 0.984 1030 S HN 0.558 nan 8.310 nan 0.000 0.434 1031 Q N 1.348 121.133 119.800 -0.026 0.000 2.152 1031 Q HA -0.064 4.275 4.340 -0.003 0.000 0.206 1031 Q C 2.487 178.471 176.000 -0.027 0.000 0.985 1031 Q CA 1.854 57.647 55.803 -0.017 0.000 0.863 1031 Q CB -1.334 27.398 28.738 -0.010 0.000 0.904 1031 Q HN 0.769 nan 8.270 nan 0.000 0.422 1032 G N -0.181 108.590 108.800 -0.049 0.000 2.402 1032 G HA2 -0.159 3.800 3.960 -0.003 0.000 0.216 1032 G HA3 -0.159 3.800 3.960 -0.003 0.000 0.216 1032 G C 1.621 176.456 174.900 -0.108 0.000 1.162 1032 G CA 0.875 45.928 45.100 -0.079 0.000 0.777 1032 G HN 0.276 nan 8.290 nan 0.000 0.539 1033 V N 1.433 121.288 119.914 -0.098 0.000 2.343 1033 V HA -0.118 4.000 4.120 -0.003 0.000 0.247 1033 V C 3.262 179.384 176.094 0.048 0.000 1.051 1033 V CA 2.066 64.321 62.300 -0.075 0.000 1.036 1033 V CB -0.745 31.014 31.823 -0.106 0.000 0.654 1033 V HN 0.484 nan 8.190 nan 0.000 0.451 1034 A N -0.299 122.532 122.820 0.019 0.000 1.840 1034 A HA -0.231 4.088 4.320 -0.003 0.000 0.214 1034 A C 2.274 179.868 177.584 0.017 0.000 1.198 1034 A CA 1.730 53.783 52.037 0.028 0.000 0.608 1034 A CB -0.611 18.399 19.000 0.015 0.000 0.839 1034 A HN 0.582 nan 8.150 nan 0.000 0.443 1035 E N -0.241 119.963 120.200 0.007 0.000 2.065 1035 E HA -0.258 4.090 4.350 -0.003 0.000 0.201 1035 E C 1.970 178.594 176.600 0.039 0.000 1.016 1035 E CA 1.665 58.082 56.400 0.028 0.000 0.818 1035 E CB -0.272 29.442 29.700 0.023 0.000 0.749 1035 E HN 0.570 nan 8.360 nan 0.000 0.453 1036 L N 0.190 121.366 121.223 -0.078 0.000 1.988 1036 L HA -0.164 4.174 4.340 -0.003 0.000 0.207 1036 L C 2.566 179.399 176.870 -0.062 0.000 1.071 1036 L CA 1.240 55.911 54.840 -0.282 0.000 0.744 1036 L CB -0.403 41.273 42.059 -0.637 0.000 0.893 1036 L HN 0.299 nan 8.230 nan 0.000 0.433 1037 L N 0.792 122.013 121.223 -0.005 0.000 1.978 1037 L HA -0.314 4.025 4.340 -0.003 0.000 0.218 1037 L C 2.303 179.199 176.870 0.044 0.000 1.075 1037 L CA 2.106 56.933 54.840 -0.021 0.000 0.767 1037 L CB -1.138 40.895 42.059 -0.043 0.000 0.890 1037 L HN 0.380 nan 8.230 nan 0.000 0.434 1038 N N -0.332 118.375 118.700 0.010 0.000 2.149 1038 N HA -0.234 4.504 4.740 -0.003 0.000 0.188 1038 N C 1.845 177.394 175.510 0.065 0.000 1.019 1038 N CA 1.564 54.602 53.050 -0.020 0.000 0.857 1038 N CB -0.202 38.279 38.487 -0.010 0.000 0.997 1038 N HN 0.575 nan 8.380 nan 0.000 0.426 1039 E N -0.306 120.009 120.200 0.192 0.000 2.047 1039 E HA -0.208 4.140 4.350 -0.003 0.000 0.191 1039 E C 1.897 178.699 176.600 0.336 0.000 0.987 1039 E CA 0.754 57.328 56.400 0.290 0.000 0.799 1039 E CB -0.144 29.860 29.700 0.507 0.000 0.752 1039 E HN 0.394 nan 8.360 nan 0.000 0.449 1040 Y N 1.428 121.962 120.300 0.389 0.000 2.049 1040 Y HA -0.265 4.282 4.550 -0.004 0.000 0.277 1040 Y C 2.006 177.954 175.900 0.080 0.000 1.143 1040 Y CA 2.003 60.314 58.100 0.351 0.000 1.115 1040 Y CB -0.573 38.098 38.460 0.351 0.000 0.975 1040 Y HN 0.011 nan 8.280 nan 0.000 0.487 1041 L N 0.177 121.359 121.223 -0.068 0.000 2.129 1041 L HA -0.234 4.104 4.340 -0.003 0.000 0.212 1041 L C 2.684 179.435 176.870 -0.198 0.000 1.087 1041 L CA 1.253 55.910 54.840 -0.305 0.000 0.757 1041 L CB -1.355 40.353 42.059 -0.584 0.000 0.896 1041 L HN 0.537 nan 8.230 nan 0.000 0.434 1042 G N -0.484 108.259 108.800 -0.095 0.000 2.433 1042 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.216 1042 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.216 1042 G C 1.492 176.369 174.900 -0.038 0.000 1.186 1042 G CA 0.349 45.436 45.100 -0.022 0.000 0.779 1042 G HN 0.258 nan 8.290 nan 0.000 0.543 1043 E N 0.028 120.182 120.200 -0.077 0.000 2.152 1043 E HA -0.001 4.347 4.350 -0.003 0.000 0.192 1043 E C 2.697 179.191 176.600 -0.176 0.000 0.983 1043 E CA 0.455 56.795 56.400 -0.099 0.000 0.818 1043 E CB -0.233 29.410 29.700 -0.095 0.000 0.758 1043 E HN 0.287 nan 8.360 nan 0.000 0.467 1044 M N 0.254 119.653 119.600 -0.335 0.000 2.077 1044 M HA -0.080 4.398 4.480 -0.003 0.000 0.261 1044 M C 2.300 178.447 176.300 -0.256 0.000 1.070 1044 M CA 1.330 56.383 55.300 -0.411 0.000 1.125 1044 M CB -1.515 30.658 32.600 -0.712 0.000 1.339 1044 M HN -0.014 nan 8.290 nan 0.000 0.409 1045 T N 0.305 114.755 114.554 -0.173 0.000 2.684 1045 T HA -0.193 4.156 4.350 -0.003 0.000 0.267 1045 T C 1.946 176.530 174.700 -0.192 0.000 1.036 1045 T CA 1.811 63.785 62.100 -0.210 0.000 1.148 1045 T CB -0.234 68.663 68.868 0.048 0.000 0.863 1045 T HN 0.346 nan 8.240 nan 0.000 0.436 1046 R N 0.808 121.294 120.500 -0.023 0.000 2.096 1046 R HA -0.144 4.194 4.340 -0.003 0.000 0.240 1046 R C 2.536 178.841 176.300 0.008 0.000 1.139 1046 R CA 1.772 57.905 56.100 0.054 0.000 0.952 1046 R CB -0.560 29.756 30.300 0.026 0.000 0.854 1046 R HN 0.373 nan 8.270 nan 0.000 0.436 1047 A N 0.671 123.456 122.820 -0.058 0.000 1.940 1047 A HA -0.157 4.161 4.320 -0.003 0.000 0.219 1047 A C 2.305 179.868 177.584 -0.036 0.000 1.176 1047 A CA 1.885 53.895 52.037 -0.045 0.000 0.631 1047 A CB -0.853 18.100 19.000 -0.077 0.000 0.814 1047 A HN 0.424 nan 8.150 nan 0.000 0.446 1048 V N -2.779 117.052 119.914 -0.138 0.000 2.302 1048 V HA -0.115 4.003 4.120 -0.003 0.000 0.243 1048 V C 2.167 178.193 176.094 -0.113 0.000 1.036 1048 V CA 1.997 64.205 62.300 -0.153 0.000 1.020 1048 V CB -1.083 30.505 31.823 -0.392 0.000 0.657 1048 V HN 0.332 nan 8.190 nan 0.000 0.453 1049 F N 1.484 121.398 119.950 -0.060 0.000 2.126 1049 F HA -0.033 4.491 4.527 -0.004 0.000 0.299 1049 F C 2.640 178.420 175.800 -0.034 0.000 1.096 1049 F CA 1.894 59.854 58.000 -0.065 0.000 1.255 1049 F CB -1.085 37.882 39.000 -0.054 0.000 0.997 1049 F HN 0.265 nan 8.300 nan 0.000 0.479 1050 E N -0.439 119.861 120.200 0.166 0.000 2.331 1050 E HA -0.160 4.188 4.350 -0.003 0.000 0.199 1050 E C 0.625 177.275 176.600 0.084 0.000 1.008 1050 E CA 0.672 57.130 56.400 0.097 0.000 0.843 1050 E CB -0.210 29.529 29.700 0.065 0.000 0.761 1050 E HN 0.370 nan 8.360 nan 0.000 0.507 1051 N N 0.835 119.597 118.700 0.103 0.000 2.458 1051 N HA 0.005 4.743 4.740 -0.003 0.000 0.274 1051 N C -0.495 175.107 175.510 0.154 0.000 1.242 1051 N CA 0.096 53.224 53.050 0.130 0.000 0.904 1051 N CB 1.036 39.622 38.487 0.166 0.000 1.206 1051 N HN 0.066 nan 8.380 nan 0.000 0.510 1052 Q N -1.722 118.136 119.800 0.097 0.000 2.315 1052 Q HA -0.173 4.165 4.340 -0.003 0.000 0.221 1052 Q C 0.705 176.684 176.000 -0.035 0.000 0.780 1052 Q CA 1.190 57.026 55.803 0.055 0.000 1.357 1052 Q CB -2.274 26.495 28.738 0.051 0.000 1.766 1052 Q HN 0.499 nan 8.270 nan 0.000 0.613 1053 G N 0.054 108.780 108.800 -0.124 0.000 2.699 1053 G HA2 0.319 4.277 3.960 -0.003 0.000 0.246 1053 G HA3 0.319 4.277 3.960 -0.003 0.000 0.246 1053 G C -0.427 174.226 174.900 -0.411 0.000 1.219 1053 G CA 0.324 44.983 45.100 -0.735 0.000 0.866 1053 G HN 0.080 nan 8.290 nan 0.000 0.572 1054 T N 0.291 114.510 114.554 -0.557 0.000 2.847 1054 T HA 0.314 4.662 4.350 -0.003 0.000 0.291 1054 T C 0.023 174.522 174.700 -0.334 0.000 0.998 1054 T CA -0.294 61.679 62.100 -0.211 0.000 0.967 1054 T CB 1.431 70.238 68.868 -0.102 0.000 0.954 1054 T HN 0.321 nan 8.240 nan 0.000 0.441 1055 V N 4.757 124.429 119.914 -0.403 0.000 2.403 1055 V HA 0.030 4.148 4.120 -0.003 0.000 0.265 1055 V C 1.660 177.570 176.094 -0.307 0.000 1.034 1055 V CA 0.037 62.023 62.300 -0.523 0.000 1.036 1055 V CB 0.498 31.902 31.823 -0.697 0.000 1.032 1055 V HN 0.908 nan 8.190 nan 0.000 0.478 1056 D N 4.821 125.040 120.400 -0.301 0.000 2.117 1056 D HA -0.076 4.562 4.640 -0.003 0.000 0.198 1056 D C 0.729 176.898 176.300 -0.219 0.000 0.982 1056 D CA 1.449 55.338 54.000 -0.186 0.000 0.828 1056 D CB 0.525 41.175 40.800 -0.249 0.000 0.967 1056 D HN 0.818 nan 8.370 nan 0.000 0.464 1057 K N -2.630 117.541 120.400 -0.380 0.000 3.138 1057 K HA 0.226 4.544 4.320 -0.003 0.000 0.309 1057 K C -1.637 174.657 176.600 -0.510 0.000 1.090 1057 K CA -0.827 55.223 56.287 -0.396 0.000 0.816 1057 K CB -0.178 32.234 32.500 -0.146 0.000 1.476 1057 K HN -0.131 nan 8.250 nan 0.000 0.380 1058 F N 0.754 120.696 119.950 -0.013 0.000 2.458 1058 F HA 0.468 4.993 4.527 -0.004 0.000 0.336 1058 F C -0.136 175.678 175.800 0.023 0.000 1.114 1058 F CA -1.103 56.893 58.000 -0.007 0.000 0.987 1058 F CB 2.352 41.346 39.000 -0.010 0.000 1.130 1058 F HN 0.159 nan 8.300 nan 0.000 0.458 1059 V N 3.953 123.994 119.914 0.211 0.000 2.205 1059 V HA 0.523 4.641 4.120 -0.003 0.000 0.263 1059 V C 0.639 176.804 176.094 0.117 0.000 1.138 1059 V CA 0.260 62.652 62.300 0.153 0.000 1.059 1059 V CB -0.252 31.668 31.823 0.161 0.000 1.232 1059 V HN 1.156 nan 8.190 nan 0.000 0.469 1060 G N 4.041 112.901 108.800 0.099 0.000 2.588 1060 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.273 1060 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.273 1060 G C 0.649 175.484 174.900 -0.108 0.000 1.211 1060 G CA 0.376 45.486 45.100 0.016 0.000 0.958 1060 G HN 0.698 nan 8.290 nan 0.000 0.543 1061 D N 1.924 122.165 120.400 -0.265 0.000 2.349 1061 D HA 0.473 5.111 4.640 -0.003 0.000 0.224 1061 D C 1.129 177.388 176.300 -0.070 0.000 1.029 1061 D CA 1.170 54.866 54.000 -0.506 0.000 0.879 1061 D CB -0.298 39.962 40.800 -0.900 0.000 0.906 1061 D HN 1.182 nan 8.370 nan 0.000 0.528 1062 A N 0.487 123.346 122.820 0.066 0.000 2.301 1062 A HA 0.530 4.848 4.320 -0.003 0.000 0.298 1062 A C -0.467 177.261 177.584 0.239 0.000 1.185 1062 A CA -0.621 51.526 52.037 0.183 0.000 0.830 1062 A CB 0.436 19.559 19.000 0.206 0.000 1.112 1062 A HN 0.088 nan 8.150 nan 0.000 0.508 1063 I N 2.046 122.732 120.570 0.193 0.000 2.412 1063 I HA 0.396 4.564 4.170 -0.003 0.000 0.296 1063 I C 0.189 176.246 176.117 -0.100 0.000 0.987 1063 I CA -0.061 61.291 61.300 0.086 0.000 1.180 1063 I CB 1.726 39.728 38.000 0.004 0.000 1.340 1063 I HN 0.725 nan 8.210 nan 0.000 0.455 1064 M N 5.925 125.348 119.600 -0.296 0.000 2.078 1064 M HA 0.755 5.234 4.480 -0.003 0.000 0.320 1064 M C -1.095 174.913 176.300 -0.487 0.000 0.969 1064 M CA -0.483 54.449 55.300 -0.612 0.000 0.929 1064 M CB 0.865 33.064 32.600 -0.669 0.000 1.504 1064 M HN 0.739 nan 8.290 nan 0.000 0.419 1065 A N 6.040 128.623 122.820 -0.394 0.000 2.324 1065 A HA 0.822 5.141 4.320 -0.003 0.000 0.330 1065 A C -1.265 176.183 177.584 -0.226 0.000 1.165 1065 A CA -0.714 51.138 52.037 -0.310 0.000 0.813 1065 A CB 0.943 19.852 19.000 -0.152 0.000 1.197 1065 A HN 0.916 nan 8.150 nan 0.000 0.484 1066 L N 1.562 122.592 121.223 -0.321 0.000 2.334 1066 L HA 0.550 4.888 4.340 -0.003 0.000 0.276 1066 L C -1.448 175.192 176.870 -0.384 0.000 1.014 1066 L CA -0.612 54.132 54.840 -0.159 0.000 0.815 1066 L CB 1.639 43.673 42.059 -0.042 0.000 1.268 1066 L HN 0.717 nan 8.230 nan 0.000 0.428 1067 Y N 0.204 120.478 120.300 -0.043 0.000 2.338 1067 Y HA 0.547 5.095 4.550 -0.004 0.000 0.333 1067 Y C 0.795 176.678 175.900 -0.028 0.000 0.968 1067 Y CA -0.514 57.562 58.100 -0.040 0.000 1.123 1067 Y CB 2.096 40.515 38.460 -0.069 0.000 1.165 1067 Y HN 0.756 nan 8.280 nan 0.000 0.452 1068 G N 1.370 110.212 108.800 0.069 0.000 2.148 1068 G HA2 0.173 4.131 3.960 -0.003 0.000 0.203 1068 G HA3 0.173 4.131 3.960 -0.003 0.000 0.203 1068 G C -0.333 174.609 174.900 0.071 0.000 0.993 1068 G CA -0.179 44.952 45.100 0.052 0.000 0.661 1068 G HN 1.278 nan 8.290 nan 0.000 0.518 1069 A N -0.435 122.437 122.820 0.087 0.000 2.540 1069 A HA 0.862 5.181 4.320 -0.003 0.000 0.297 1069 A C -1.804 175.836 177.584 0.093 0.000 1.056 1069 A CA -0.282 51.880 52.037 0.209 0.000 0.700 1069 A CB 1.608 20.869 19.000 0.434 0.000 1.280 1069 A HN 0.083 nan 8.150 nan 0.000 0.398 1070 P HA 0.052 nan 4.420 nan 0.000 0.231 1070 P C 0.131 177.352 177.300 -0.131 0.000 1.168 1070 P CA 0.786 63.689 63.100 -0.327 0.000 0.779 1070 P CB 0.361 31.514 31.700 -0.911 0.000 0.844 1071 E N 1.471 121.598 120.200 -0.122 0.000 2.180 1071 E HA 0.108 4.456 4.350 -0.003 0.000 0.283 1071 E C 0.178 176.761 176.600 -0.030 0.000 1.061 1071 E CA -0.249 56.106 56.400 -0.075 0.000 0.861 1071 E CB 0.036 29.689 29.700 -0.078 0.000 1.056 1071 E HN 0.227 nan 8.360 nan 0.000 0.407 1072 E N 3.605 123.796 120.200 -0.016 0.000 2.508 1072 E HA -0.032 4.316 4.350 -0.003 0.000 0.266 1072 E C -0.594 176.005 176.600 -0.002 0.000 1.010 1072 E CA 0.390 56.790 56.400 0.001 0.000 0.955 1072 E CB 0.463 30.163 29.700 -0.000 0.000 0.946 1072 E HN 0.474 nan 8.360 nan 0.000 0.454 1073 M N 3.705 123.308 119.600 0.004 0.000 2.294 1073 M HA 0.162 4.641 4.480 -0.003 0.000 0.280 1073 M C -1.080 175.210 176.300 -0.016 0.000 1.085 1073 M CA -0.534 54.766 55.300 0.000 0.000 0.969 1073 M CB 1.691 34.302 32.600 0.019 0.000 1.770 1073 M HN 0.678 nan 8.290 nan 0.000 0.485 1074 S N 4.367 120.052 115.700 -0.026 0.000 2.573 1074 S HA 0.102 4.570 4.470 -0.003 0.000 0.297 1074 S C -2.266 172.269 174.600 -0.109 0.000 1.280 1074 S CA -0.617 57.557 58.200 -0.043 0.000 1.061 1074 S CB -0.014 63.167 63.200 -0.032 0.000 0.812 1074 S HN 0.593 nan 8.310 nan 0.000 0.500 1075 P HA -0.213 nan 4.420 nan 0.000 0.216 1075 P C 1.850 178.731 177.300 -0.699 0.000 1.154 1075 P CA 1.962 64.901 63.100 -0.269 0.000 0.865 1075 P CB -0.204 31.449 31.700 -0.079 0.000 0.789 1076 S N -1.152 114.178 115.700 -0.617 0.000 2.368 1076 S HA -0.174 4.294 4.470 -0.003 0.000 0.224 1076 S C 1.980 176.358 174.600 -0.369 0.000 1.029 1076 S CA 1.192 58.983 58.200 -0.682 0.000 0.988 1076 S CB -1.105 62.055 63.200 -0.067 0.000 0.838 1076 S HN 0.030 nan 8.310 nan 0.000 0.462 1077 E N 1.685 121.762 120.200 -0.205 0.000 2.072 1077 E HA -0.053 4.295 4.350 -0.003 0.000 0.191 1077 E C 2.383 178.911 176.600 -0.121 0.000 0.985 1077 E CA 1.259 57.593 56.400 -0.110 0.000 0.801 1077 E CB -0.504 29.168 29.700 -0.046 0.000 0.750 1077 E HN 0.688 nan 8.360 nan 0.000 0.452 1078 Q N -0.385 119.332 119.800 -0.139 0.000 2.062 1078 Q HA -0.195 4.143 4.340 -0.003 0.000 0.209 1078 Q C 2.219 178.062 176.000 -0.263 0.000 0.996 1078 Q CA 1.961 57.713 55.803 -0.085 0.000 0.859 1078 Q CB -0.281 28.403 28.738 -0.089 0.000 0.920 1078 Q HN 0.195 nan 8.270 nan 0.000 0.415 1079 V N 0.524 120.229 119.914 -0.347 0.000 2.358 1079 V HA -0.248 3.870 4.120 -0.003 0.000 0.246 1079 V C 2.323 178.278 176.094 -0.231 0.000 1.047 1079 V CA 1.818 63.936 62.300 -0.303 0.000 1.035 1079 V CB -0.598 31.046 31.823 -0.298 0.000 0.658 1079 V HN 0.308 nan 8.190 nan 0.000 0.452 1080 R N -0.097 120.292 120.500 -0.186 0.000 2.094 1080 R HA -0.198 4.140 4.340 -0.003 0.000 0.239 1080 R C 2.646 178.874 176.300 -0.121 0.000 1.137 1080 R CA 1.802 57.841 56.100 -0.102 0.000 0.943 1080 R CB -0.177 30.084 30.300 -0.064 0.000 0.850 1080 R HN 0.357 nan 8.270 nan 0.000 0.433 1081 R N -0.036 120.384 120.500 -0.133 0.000 2.070 1081 R HA -0.080 4.258 4.340 -0.003 0.000 0.233 1081 R C 2.262 178.334 176.300 -0.381 0.000 1.137 1081 R CA 1.459 57.505 56.100 -0.090 0.000 0.945 1081 R CB -1.003 29.396 30.300 0.164 0.000 0.845 1081 R HN 0.336 nan 8.270 nan 0.000 0.430 1082 A N 1.630 123.873 122.820 -0.961 0.000 1.865 1082 A HA -0.157 4.161 4.320 -0.003 0.000 0.217 1082 A C 2.386 179.716 177.584 -0.424 0.000 1.191 1082 A CA 1.530 52.846 52.037 -1.202 0.000 0.623 1082 A CB -0.659 17.727 19.000 -1.024 0.000 0.826 1082 A HN 0.215 nan 8.150 nan 0.000 0.444 1083 I N -0.369 120.045 120.570 -0.260 0.000 2.226 1083 I HA -0.289 3.879 4.170 -0.003 0.000 0.245 1083 I C 2.996 179.076 176.117 -0.061 0.000 1.100 1083 I CA 1.069 62.306 61.300 -0.105 0.000 1.374 1083 I CB -0.467 37.497 38.000 -0.060 0.000 1.057 1083 I HN 0.382 nan 8.210 nan 0.000 0.413 1084 A N 0.546 123.324 122.820 -0.070 0.000 1.908 1084 A HA -0.217 4.101 4.320 -0.003 0.000 0.218 1084 A C 2.386 179.970 177.584 0.001 0.000 1.181 1084 A CA 2.550 54.575 52.037 -0.020 0.000 0.627 1084 A CB -1.091 17.903 19.000 -0.011 0.000 0.818 1084 A HN 0.399 nan 8.150 nan 0.000 0.445 1085 T N 0.299 114.843 114.554 -0.015 0.000 2.674 1085 T HA -0.015 4.333 4.350 -0.003 0.000 0.265 1085 T C 2.289 177.007 174.700 0.030 0.000 1.039 1085 T CA 1.736 63.849 62.100 0.022 0.000 1.150 1085 T CB -0.604 68.314 68.868 0.083 0.000 0.864 1085 T HN 0.624 nan 8.240 nan 0.000 0.427 1086 A N 1.994 124.833 122.820 0.032 0.000 1.873 1086 A HA -0.216 4.102 4.320 -0.003 0.000 0.218 1086 A C 2.384 180.106 177.584 0.231 0.000 1.193 1086 A CA 1.927 54.052 52.037 0.148 0.000 0.629 1086 A CB -0.623 18.456 19.000 0.131 0.000 0.826 1086 A HN 0.452 nan 8.150 nan 0.000 0.447 1087 R N -1.088 119.485 120.500 0.121 0.000 2.081 1087 R HA -0.154 4.184 4.340 -0.003 0.000 0.235 1087 R C 2.577 178.942 176.300 0.109 0.000 1.131 1087 R CA 1.558 57.720 56.100 0.103 0.000 0.960 1087 R CB -0.337 29.993 30.300 0.049 0.000 0.856 1087 R HN 0.785 nan 8.270 nan 0.000 0.436 1088 Q N 0.552 120.400 119.800 0.081 0.000 2.119 1088 Q HA -0.138 4.200 4.340 -0.003 0.000 0.201 1088 Q C 2.041 178.092 176.000 0.084 0.000 0.972 1088 Q CA 1.338 57.177 55.803 0.060 0.000 0.847 1088 Q CB 0.096 28.854 28.738 0.033 0.000 0.903 1088 Q HN 0.348 nan 8.270 nan 0.000 0.433 1089 M N -0.023 119.648 119.600 0.117 0.000 2.086 1089 M HA -0.203 4.275 4.480 -0.003 0.000 0.261 1089 M C 2.141 178.711 176.300 0.451 0.000 1.067 1089 M CA 1.338 56.708 55.300 0.116 0.000 1.116 1089 M CB -0.229 32.267 32.600 -0.173 0.000 1.348 1089 M HN 0.269 nan 8.290 nan 0.000 0.407 1090 L N -0.471 121.081 121.223 0.549 0.000 2.042 1090 L HA -0.205 4.133 4.340 -0.003 0.000 0.210 1090 L C 2.415 179.374 176.870 0.148 0.000 1.076 1090 L CA 0.965 55.969 54.840 0.272 0.000 0.749 1090 L CB -0.629 41.441 42.059 0.018 0.000 0.893 1090 L HN 0.154 nan 8.230 nan 0.000 0.432 1091 V N -0.113 119.866 119.914 0.108 0.000 2.295 1091 V HA -0.288 3.830 4.120 -0.003 0.000 0.246 1091 V C 2.752 178.867 176.094 0.035 0.000 1.049 1091 V CA 1.781 64.111 62.300 0.050 0.000 1.024 1091 V CB -1.031 30.811 31.823 0.033 0.000 0.648 1091 V HN 0.487 nan 8.190 nan 0.000 0.447 1092 A N -0.184 122.663 122.820 0.045 0.000 1.908 1092 A HA -0.223 4.096 4.320 -0.003 0.000 0.218 1092 A C 2.179 179.752 177.584 -0.019 0.000 1.181 1092 A CA 2.178 54.212 52.037 -0.006 0.000 0.627 1092 A CB -0.598 18.387 19.000 -0.025 0.000 0.818 1092 A HN 0.449 nan 8.150 nan 0.000 0.445 1093 L N -0.351 120.934 121.223 0.103 0.000 2.141 1093 L HA -0.105 4.234 4.340 -0.003 0.000 0.209 1093 L C 2.309 179.186 176.870 0.012 0.000 1.094 1093 L CA 2.113 57.037 54.840 0.140 0.000 0.763 1093 L CB -0.488 41.813 42.059 0.403 0.000 0.908 1093 L HN 0.461 nan 8.230 nan 0.000 0.437 1094 E N 0.252 120.461 120.200 0.015 0.000 2.058 1094 E HA -0.268 4.081 4.350 -0.003 0.000 0.194 1094 E C 2.116 178.675 176.600 -0.069 0.000 0.997 1094 E CA 1.647 58.038 56.400 -0.014 0.000 0.801 1094 E CB 0.039 29.735 29.700 -0.006 0.000 0.746 1094 E HN 0.539 nan 8.360 nan 0.000 0.450 1095 K N 0.029 120.369 120.400 -0.101 0.000 2.103 1095 K HA -0.020 4.298 4.320 -0.003 0.000 0.204 1095 K C 2.486 178.910 176.600 -0.293 0.000 1.052 1095 K CA 0.660 56.859 56.287 -0.146 0.000 0.945 1095 K CB -0.103 32.325 32.500 -0.119 0.000 0.722 1095 K HN 0.116 nan 8.250 nan 0.000 0.443 1096 L N 1.442 122.399 121.223 -0.444 0.000 2.012 1096 L HA -0.249 4.089 4.340 -0.003 0.000 0.210 1096 L C 2.038 178.224 176.870 -1.141 0.000 1.073 1096 L CA 1.167 55.370 54.840 -1.061 0.000 0.748 1096 L CB -0.504 40.786 42.059 -1.281 0.000 0.891 1096 L HN 0.270 nan 8.230 nan 0.000 0.431 1097 N N -0.473 117.963 118.700 -0.441 0.000 2.188 1097 N HA -0.214 4.524 4.740 -0.003 0.000 0.184 1097 N C 1.838 177.341 175.510 -0.012 0.000 1.018 1097 N CA 0.985 54.044 53.050 0.015 0.000 0.858 1097 N CB -0.211 38.356 38.487 0.133 0.000 0.989 1097 N HN 0.273 nan 8.380 nan 0.000 0.426 1098 Q N 0.602 120.349 119.800 -0.087 0.000 2.062 1098 Q HA -0.093 4.245 4.340 -0.003 0.000 0.209 1098 Q C 1.962 177.936 176.000 -0.042 0.000 0.996 1098 Q CA 2.192 57.966 55.803 -0.049 0.000 0.859 1098 Q CB -0.849 27.848 28.738 -0.068 0.000 0.920 1098 Q HN 0.419 nan 8.270 nan 0.000 0.415 1099 G N -1.209 107.513 108.800 -0.131 0.000 2.394 1099 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.215 1099 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.215 1099 G C 0.813 175.758 174.900 0.075 0.000 1.165 1099 G CA 0.604 45.657 45.100 -0.078 0.000 0.784 1099 G HN 0.361 nan 8.290 nan 0.000 0.535 1100 W N 0.719 122.047 121.300 0.046 0.000 2.402 1100 W HA 0.046 4.712 4.660 0.009 0.000 0.286 1100 W C 2.551 179.089 176.519 0.032 0.000 1.221 1100 W CA 0.737 58.109 57.345 0.044 0.000 1.257 1100 W CB -0.758 28.736 29.460 0.057 0.000 1.120 1100 W HN 0.263 nan 8.180 nan 0.000 0.551 1101 Q N 1.217 121.165 119.800 0.246 0.000 2.020 1101 Q HA -0.190 4.148 4.340 -0.003 0.000 0.198 1101 Q C 1.705 177.767 176.000 0.104 0.000 0.974 1101 Q CA 1.719 57.610 55.803 0.148 0.000 0.829 1101 Q CB -0.455 28.346 28.738 0.104 0.000 0.894 1101 Q HN 0.171 nan 8.270 nan 0.000 0.433 1102 E N 0.083 120.333 120.200 0.083 0.000 2.515 1102 E HA -0.091 4.257 4.350 -0.003 0.000 0.201 1102 E C 1.508 178.150 176.600 0.071 0.000 1.071 1102 E CA 0.697 57.133 56.400 0.060 0.000 0.880 1102 E CB 0.080 29.803 29.700 0.038 0.000 0.828 1102 E HN 0.243 nan 8.360 nan 0.000 0.540 1103 R N -2.409 118.154 120.500 0.106 0.000 2.221 1103 R HA 0.283 4.621 4.340 -0.003 0.000 0.195 1103 R C 1.108 177.460 176.300 0.086 0.000 0.956 1103 R CA 0.657 56.821 56.100 0.105 0.000 1.064 1103 R CB 0.778 31.172 30.300 0.157 0.000 1.049 1103 R HN 0.157 nan 8.270 nan 0.000 0.534 1104 G N 0.178 109.035 108.800 0.094 0.000 2.175 1104 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.182 1104 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.182 1104 G C 0.538 175.464 174.900 0.044 0.000 1.003 1104 G CA -0.297 44.838 45.100 0.059 0.000 0.666 1104 G HN 0.130 nan 8.290 nan 0.000 0.506 1105 L N 0.037 121.303 121.223 0.072 0.000 2.307 1105 L HA 0.380 4.718 4.340 -0.003 0.000 0.211 1105 L C 1.390 178.248 176.870 -0.021 0.000 1.099 1105 L CA 1.279 56.109 54.840 -0.017 0.000 0.816 1105 L CB 0.228 42.226 42.059 -0.101 0.000 0.952 1105 L HN 0.481 nan 8.230 nan 0.000 0.455 1106 V N -3.800 116.169 119.914 0.092 0.000 3.159 1106 V HA 1.001 5.119 4.120 -0.003 0.000 0.308 1106 V C -0.235 175.913 176.094 0.090 0.000 1.190 1106 V CA -0.155 62.201 62.300 0.094 0.000 1.037 1106 V CB 1.292 33.238 31.823 0.205 0.000 1.060 1106 V HN 0.198 nan 8.190 nan 0.000 0.437 1112 P HA 0.190 nan 4.420 nan 0.000 0.264 1112 P C -2.693 174.643 177.300 0.060 0.000 1.193 1112 P CA -1.152 61.962 63.100 0.025 0.000 0.763 1112 P CB 0.139 31.849 31.700 0.016 0.000 0.810 1113 P HA -0.068 nan 4.420 nan 0.000 0.247 1113 P C 0.002 177.409 177.300 0.178 0.000 1.147 1113 P CA 0.296 63.484 63.100 0.147 0.000 0.964 1113 P CB -0.262 31.506 31.700 0.112 0.000 0.944 1114 V N 5.409 125.469 119.914 0.244 0.000 2.996 1114 V HA -0.234 3.884 4.120 -0.003 0.000 0.289 1114 V C 1.214 177.461 176.094 0.255 0.000 1.171 1114 V CA 1.243 63.698 62.300 0.258 0.000 1.298 1114 V CB -0.932 31.151 31.823 0.433 0.000 0.803 1114 V HN 0.490 nan 8.190 nan 0.000 0.448 1115 R N 4.491 125.093 120.500 0.170 0.000 2.832 1115 R HA 0.806 5.144 4.340 -0.003 0.000 0.271 1115 R C -0.725 175.691 176.300 0.194 0.000 0.996 1115 R CA -0.656 55.516 56.100 0.119 0.000 0.977 1115 R CB 2.238 32.561 30.300 0.037 0.000 1.168 1115 R HN 0.653 nan 8.270 nan 0.000 0.482 1116 F N -1.271 118.761 119.950 0.137 0.000 2.565 1116 F HA 0.601 5.124 4.527 -0.006 0.000 0.313 1116 F C -0.785 175.085 175.800 0.117 0.000 1.091 1116 F CA -1.378 56.708 58.000 0.143 0.000 0.915 1116 F CB 1.293 40.451 39.000 0.263 0.000 1.208 1116 F HN 0.210 nan 8.300 nan 0.000 0.453 1117 R N 2.109 122.824 120.500 0.359 0.000 2.404 1117 R HA 0.621 4.959 4.340 -0.003 0.000 0.291 1117 R C -1.324 175.243 176.300 0.445 0.000 1.025 1117 R CA -0.657 55.589 56.100 0.244 0.000 0.991 1117 R CB 1.465 31.858 30.300 0.156 0.000 1.053 1117 R HN 0.898 nan 8.270 nan 0.000 0.479 1118 C N 2.232 121.748 119.300 0.359 0.000 2.364 1118 C HA 0.715 5.173 4.460 -0.003 0.000 0.324 1118 C C 0.119 175.246 174.990 0.228 0.000 1.234 1118 C CA -0.310 58.933 59.018 0.376 0.000 1.417 1118 C CB 0.473 28.523 27.740 0.518 0.000 2.101 1118 C HN 0.956 nan 8.230 nan 0.000 0.466 1119 G N 6.207 115.145 108.800 0.230 0.000 2.422 1119 G HA2 0.682 4.640 3.960 -0.003 0.000 0.317 1119 G HA3 0.682 4.640 3.960 -0.003 0.000 0.317 1119 G C -1.018 174.008 174.900 0.210 0.000 1.210 1119 G CA -0.320 44.894 45.100 0.190 0.000 0.930 1119 G HN 0.810 nan 8.290 nan 0.000 0.468 1120 I N 2.031 122.692 120.570 0.151 0.000 2.418 1120 I HA 0.363 4.531 4.170 -0.003 0.000 0.287 1120 I C -0.569 175.652 176.117 0.174 0.000 1.008 1120 I CA -0.884 60.487 61.300 0.119 0.000 1.104 1120 I CB 2.192 40.206 38.000 0.022 0.000 1.264 1120 I HN 0.595 nan 8.210 nan 0.000 0.438 1121 H N 5.427 124.538 119.070 0.069 0.000 2.821 1121 H HA 0.506 5.060 4.556 -0.003 0.000 0.373 1121 H C -1.475 173.887 175.328 0.057 0.000 1.165 1121 H CA -0.588 55.499 56.048 0.065 0.000 1.154 1121 H CB 2.035 31.846 29.762 0.082 0.000 1.765 1121 H HN 0.582 nan 8.280 nan 0.000 0.549 1122 Q N 3.174 122.643 119.800 -0.552 0.000 2.356 1122 Q HA 0.647 4.985 4.340 -0.003 0.000 0.270 1122 Q C -1.209 174.354 176.000 -0.729 0.000 1.058 1122 Q CA -0.476 55.064 55.803 -0.438 0.000 0.802 1122 Q CB 1.815 30.464 28.738 -0.149 0.000 1.303 1122 Q HN 1.039 nan 8.270 nan 0.000 0.444 1123 G N 2.094 110.649 108.800 -0.407 0.000 2.322 1123 G HA2 0.253 4.211 3.960 -0.003 0.000 0.295 1123 G HA3 0.253 4.211 3.960 -0.003 0.000 0.295 1123 G C -1.388 173.476 174.900 -0.061 0.000 1.369 1123 G CA -0.981 43.992 45.100 -0.212 0.000 0.821 1123 G HN 0.448 nan 8.290 nan 0.000 0.536 1124 M N 0.922 120.529 119.600 0.011 0.000 2.227 1124 M HA 0.586 5.064 4.480 -0.003 0.000 0.349 1124 M C 0.485 176.809 176.300 0.040 0.000 1.443 1124 M CA -0.501 54.817 55.300 0.030 0.000 1.110 1124 M CB -0.082 32.544 32.600 0.042 0.000 1.773 1124 M HN 1.067 nan 8.290 nan 0.000 0.463 1125 A N 3.815 126.655 122.820 0.033 0.000 2.475 1125 A HA 0.729 5.047 4.320 -0.003 0.000 0.301 1125 A C -0.796 176.817 177.584 0.047 0.000 1.059 1125 A CA -0.752 51.303 52.037 0.030 0.000 0.710 1125 A CB 1.436 20.442 19.000 0.010 0.000 1.288 1125 A HN 0.485 nan 8.150 nan 0.000 0.408 1126 V N 2.841 122.796 119.914 0.068 0.000 2.338 1126 V HA 0.350 4.468 4.120 -0.003 0.000 0.255 1126 V C 0.423 176.656 176.094 0.232 0.000 1.082 1126 V CA -0.109 62.291 62.300 0.166 0.000 0.951 1126 V CB 0.187 32.166 31.823 0.260 0.000 1.102 1126 V HN 0.905 nan 8.190 nan 0.000 0.489 1127 V N 3.087 123.080 119.914 0.131 0.000 2.612 1127 V HA 1.124 5.242 4.120 -0.003 0.000 0.301 1127 V C 0.357 176.481 176.094 0.050 0.000 1.046 1127 V CA 0.422 62.734 62.300 0.019 0.000 0.946 1127 V CB 1.121 32.918 31.823 -0.043 0.000 1.003 1127 V HN 1.093 nan 8.190 nan 0.000 0.459 1128 G N 2.675 111.367 108.800 -0.180 0.000 2.356 1128 G HA2 0.224 4.182 3.960 -0.003 0.000 0.288 1128 G HA3 0.224 4.182 3.960 -0.003 0.000 0.288 1128 G C -1.375 173.475 174.900 -0.083 0.000 1.302 1128 G CA -0.904 44.213 45.100 0.028 0.000 0.887 1128 G HN 0.968 nan 8.290 nan 0.000 0.521 1129 L N 0.206 121.411 121.223 -0.031 0.000 2.380 1129 L HA 0.590 4.928 4.340 -0.003 0.000 0.273 1129 L C -0.454 176.224 176.870 -0.320 0.000 1.138 1129 L CA -0.083 54.747 54.840 -0.016 0.000 0.832 1129 L CB 0.415 42.488 42.059 0.023 0.000 1.124 1129 L HN 0.379 nan 8.230 nan 0.000 0.454 1130 F N 0.853 120.794 119.950 -0.014 0.000 2.577 1130 F HA 0.816 5.341 4.527 -0.003 0.000 0.318 1130 F C 0.725 176.523 175.800 -0.003 0.000 1.065 1130 F CA -0.124 57.864 58.000 -0.020 0.000 0.929 1130 F CB 2.090 41.062 39.000 -0.047 0.000 1.237 1130 F HN 0.623 nan 8.300 nan 0.000 0.468 1131 G N 0.717 109.625 108.800 0.181 0.000 2.409 1131 G HA2 0.174 4.132 3.960 -0.003 0.000 0.421 1131 G HA3 0.174 4.132 3.960 -0.003 0.000 0.421 1131 G C -0.897 174.038 174.900 0.058 0.000 1.259 1131 G CA -0.665 44.499 45.100 0.107 0.000 1.011 1131 G HN 1.099 nan 8.290 nan 0.000 0.497 1132 S N -0.710 115.017 115.700 0.045 0.000 2.652 1132 S HA 0.531 4.999 4.470 -0.003 0.000 0.270 1132 S C 1.130 175.743 174.600 0.021 0.000 1.243 1132 S CA 0.634 58.851 58.200 0.028 0.000 0.999 1132 S CB 1.869 65.084 63.200 0.026 0.000 0.973 1132 S HN 0.943 nan 8.310 nan 0.000 0.544 1133 Q N 0.078 119.885 119.800 0.012 0.000 2.291 1133 Q HA -0.097 4.241 4.340 -0.003 0.000 0.205 1133 Q C 1.223 177.231 176.000 0.013 0.000 0.970 1133 Q CA 1.163 56.971 55.803 0.008 0.000 0.876 1133 Q CB -0.196 28.544 28.738 0.003 0.000 0.935 1133 Q HN 0.774 nan 8.270 nan 0.000 0.455 1134 E N 0.609 120.818 120.200 0.016 0.000 2.347 1134 E HA -0.094 4.254 4.350 -0.003 0.000 0.196 1134 E C 0.120 176.734 176.600 0.023 0.000 1.008 1134 E CA 0.461 56.872 56.400 0.018 0.000 0.852 1134 E CB 0.268 29.978 29.700 0.018 0.000 0.783 1134 E HN 0.005 nan 8.360 nan 0.000 0.505 1135 R N -0.172 120.345 120.500 0.028 0.000 3.119 1135 R HA 0.136 4.474 4.340 -0.003 0.000 0.294 1135 R C -1.912 174.416 176.300 0.047 0.000 1.267 1135 R CA -0.104 56.018 56.100 0.037 0.000 1.078 1135 R CB -0.076 30.246 30.300 0.037 0.000 1.320 1135 R HN -0.234 nan 8.270 nan 0.000 0.380 1136 S N 2.924 118.654 115.700 0.050 0.000 2.503 1136 S HA 0.672 5.140 4.470 -0.003 0.000 0.301 1136 S C -1.373 173.279 174.600 0.088 0.000 1.087 1136 S CA -0.781 57.459 58.200 0.067 0.000 1.042 1136 S CB 1.507 64.735 63.200 0.046 0.000 1.043 1136 S HN 0.494 nan 8.310 nan 0.000 0.489 1137 D N 1.530 122.001 120.400 0.119 0.000 2.757 1137 D HA 0.252 4.890 4.640 -0.003 0.000 0.249 1137 D C -1.084 175.327 176.300 0.184 0.000 1.168 1137 D CA -0.400 53.679 54.000 0.130 0.000 0.870 1137 D CB 1.481 42.335 40.800 0.089 0.000 1.411 1137 D HN 0.405 nan 8.370 nan 0.000 0.525 1138 F N 2.449 122.440 119.950 0.068 0.000 2.502 1138 F HA 0.303 4.828 4.527 -0.004 0.000 0.371 1138 F C 0.346 176.199 175.800 0.089 0.000 1.083 1138 F CA 0.627 58.679 58.000 0.087 0.000 1.174 1138 F CB 0.584 39.600 39.000 0.026 0.000 1.096 1138 F HN 0.146 nan 8.300 nan 0.000 0.545 1139 T N 4.128 118.376 114.554 -0.511 0.000 2.731 1139 T HA 0.772 5.120 4.350 -0.003 0.000 0.300 1139 T C -1.626 172.782 174.700 -0.487 0.000 1.283 1139 T CA -0.365 61.467 62.100 -0.446 0.000 1.005 1139 T CB 1.046 69.772 68.868 -0.237 0.000 1.420 1139 T HN 0.861 nan 8.240 nan 0.000 0.503 1140 A N 1.712 124.313 122.820 -0.366 0.000 2.318 1140 A HA 0.798 5.116 4.320 -0.003 0.000 0.324 1140 A C -1.165 176.235 177.584 -0.307 0.000 1.170 1140 A CA -0.486 51.395 52.037 -0.260 0.000 0.810 1140 A CB 0.309 19.216 19.000 -0.154 0.000 1.198 1140 A HN 0.604 nan 8.150 nan 0.000 0.484 1141 I N 1.084 121.455 120.570 -0.332 0.000 2.646 1141 I HA 0.828 4.996 4.170 -0.003 0.000 0.299 1141 I C 0.576 176.622 176.117 -0.119 0.000 1.036 1141 I CA 0.353 61.452 61.300 -0.335 0.000 1.074 1141 I CB 1.945 39.574 38.000 -0.619 0.000 1.258 1141 I HN 1.278 nan 8.210 nan 0.000 0.430 1142 G N 5.551 114.308 108.800 -0.071 0.000 2.362 1142 G HA2 0.043 4.001 3.960 -0.003 0.000 0.656 1142 G HA3 0.043 4.001 3.960 -0.003 0.000 0.656 1142 G C -2.551 172.364 174.900 0.024 0.000 1.376 1142 G CA -0.539 44.557 45.100 -0.008 0.000 0.971 1142 G HN 0.394 nan 8.290 nan 0.000 0.636 1143 P HA -0.143 nan 4.420 nan 0.000 0.217 1143 P C 1.885 179.243 177.300 0.096 0.000 1.148 1143 P CA 1.980 65.105 63.100 0.042 0.000 0.828 1143 P CB -0.045 31.677 31.700 0.037 0.000 0.783 1144 S N 0.089 115.891 115.700 0.170 0.000 2.368 1144 S HA -0.139 4.330 4.470 -0.003 0.000 0.226 1144 S C 2.139 176.961 174.600 0.369 0.000 1.044 1144 S CA 1.824 60.242 58.200 0.363 0.000 1.062 1144 S CB -1.251 62.060 63.200 0.184 0.000 0.931 1144 S HN 0.026 nan 8.310 nan 0.000 0.440 1145 V N 2.815 122.855 119.914 0.210 0.000 2.261 1145 V HA -0.187 3.931 4.120 -0.003 0.000 0.246 1145 V C 2.433 178.666 176.094 0.231 0.000 1.047 1145 V CA 1.821 64.284 62.300 0.272 0.000 1.015 1145 V CB -0.921 31.011 31.823 0.182 0.000 0.642 1145 V HN 0.456 nan 8.190 nan 0.000 0.446 1146 N N 0.649 119.393 118.700 0.074 0.000 2.037 1146 N HA -0.209 4.530 4.740 -0.003 0.000 0.196 1146 N C 1.737 177.209 175.510 -0.063 0.000 1.034 1146 N CA 2.091 55.118 53.050 -0.039 0.000 0.861 1146 N CB -0.303 38.161 38.487 -0.038 0.000 1.039 1146 N HN 0.339 nan 8.380 nan 0.000 0.427 1147 I N 1.285 121.827 120.570 -0.046 0.000 2.087 1147 I HA -0.278 3.890 4.170 -0.003 0.000 0.240 1147 I C 2.489 178.578 176.117 -0.047 0.000 1.054 1147 I CA 1.463 62.669 61.300 -0.157 0.000 1.311 1147 I CB -1.866 35.797 38.000 -0.561 0.000 1.024 1147 I HN 0.131 nan 8.210 nan 0.000 0.402 1148 A N 0.934 123.846 122.820 0.154 0.000 1.892 1148 A HA -0.187 4.131 4.320 -0.003 0.000 0.218 1148 A C 2.592 180.283 177.584 0.177 0.000 1.188 1148 A CA 2.654 54.879 52.037 0.313 0.000 0.631 1148 A CB -0.949 18.384 19.000 0.555 0.000 0.822 1148 A HN 0.483 nan 8.150 nan 0.000 0.447 1149 A N -0.686 122.005 122.820 -0.214 0.000 1.877 1149 A HA -0.152 4.166 4.320 -0.003 0.000 0.216 1149 A C 2.200 179.595 177.584 -0.315 0.000 1.186 1149 A CA 1.564 53.119 52.037 -0.803 0.000 0.620 1149 A CB -0.448 17.841 19.000 -1.185 0.000 0.822 1149 A HN 0.398 nan 8.150 nan 0.000 0.443 1150 R N -0.176 120.205 120.500 -0.198 0.000 2.096 1150 R HA -0.026 4.312 4.340 -0.003 0.000 0.235 1150 R C 2.062 178.323 176.300 -0.065 0.000 1.127 1150 R CA 1.143 57.173 56.100 -0.117 0.000 0.968 1150 R CB -1.150 29.093 30.300 -0.096 0.000 0.861 1150 R HN 0.615 nan 8.270 nan 0.000 0.440 1151 L N 1.027 122.226 121.223 -0.039 0.000 2.017 1151 L HA -0.201 4.138 4.340 -0.003 0.000 0.208 1151 L C 2.862 179.750 176.870 0.030 0.000 1.073 1151 L CA 1.421 56.262 54.840 0.002 0.000 0.745 1151 L CB -0.703 41.376 42.059 0.034 0.000 0.894 1151 L HN 0.186 nan 8.230 nan 0.000 0.432 1152 Q N 1.547 121.378 119.800 0.051 0.000 2.045 1152 Q HA -0.280 4.059 4.340 -0.003 0.000 0.206 1152 Q C 1.851 177.885 176.000 0.057 0.000 0.991 1152 Q CA 2.618 58.478 55.803 0.096 0.000 0.851 1152 Q CB -0.261 28.557 28.738 0.134 0.000 0.911 1152 Q HN 0.784 nan 8.270 nan 0.000 0.418 1153 E N -0.763 119.437 120.200 -0.001 0.000 2.274 1153 E HA 0.012 4.361 4.350 -0.003 0.000 0.194 1153 E C 1.751 178.352 176.600 0.002 0.000 0.996 1153 E CA 0.773 57.172 56.400 -0.002 0.000 0.840 1153 E CB -0.174 29.504 29.700 -0.037 0.000 0.772 1153 E HN 0.373 nan 8.360 nan 0.000 0.491 1154 A N 1.461 124.279 122.820 -0.002 0.000 1.975 1154 A HA -0.011 4.307 4.320 -0.003 0.000 0.215 1154 A C 1.721 179.310 177.584 0.009 0.000 1.170 1154 A CA 1.024 53.060 52.037 -0.001 0.000 0.656 1154 A CB -0.271 18.724 19.000 -0.009 0.000 0.821 1154 A HN 0.286 nan 8.150 nan 0.000 0.449 1155 T N 0.081 114.646 114.554 0.020 0.000 2.868 1155 T HA 0.502 4.850 4.350 -0.003 0.000 0.292 1155 T C 0.409 175.120 174.700 0.018 0.000 1.028 1155 T CA -0.072 62.040 62.100 0.020 0.000 1.059 1155 T CB 0.507 69.394 68.868 0.033 0.000 0.991 1155 T HN 0.626 nan 8.240 nan 0.000 0.531 1156 A N 4.882 127.705 122.820 0.006 0.000 2.346 1156 A HA 0.540 4.859 4.320 -0.003 0.000 0.252 1156 A C -2.271 175.306 177.584 -0.011 0.000 1.089 1156 A CA -1.322 50.714 52.037 -0.002 0.000 0.797 1156 A CB -0.582 18.412 19.000 -0.009 0.000 1.047 1156 A HN 0.697 nan 8.150 nan 0.000 0.494 1157 P HA 0.011 nan 4.420 nan 0.000 0.267 1157 P C -0.163 177.072 177.300 -0.108 0.000 1.201 1157 P CA 0.554 63.633 63.100 -0.036 0.000 0.775 1157 P CB -0.002 31.690 31.700 -0.015 0.000 0.854 1158 N N -1.385 117.171 118.700 -0.239 0.000 2.701 1158 N HA -0.202 4.536 4.740 -0.003 0.000 0.250 1158 N C -0.583 174.778 175.510 -0.248 0.000 1.046 1158 N CA 0.397 53.213 53.050 -0.390 0.000 0.733 1158 N CB -0.827 37.510 38.487 -0.249 0.000 0.973 1158 N HN 0.304 nan 8.380 nan 0.000 0.541 1159 S N 0.395 115.991 115.700 -0.174 0.000 2.594 1159 S HA 0.615 5.083 4.470 -0.003 0.000 0.296 1159 S C -0.504 174.087 174.600 -0.016 0.000 1.124 1159 S CA -0.764 57.392 58.200 -0.073 0.000 1.011 1159 S CB 1.048 64.227 63.200 -0.036 0.000 1.016 1159 S HN 0.245 nan 8.310 nan 0.000 0.485 1160 I N 5.176 125.754 120.570 0.013 0.000 2.291 1160 I HA 0.355 4.524 4.170 -0.003 0.000 0.290 1160 I C 0.139 176.288 176.117 0.052 0.000 1.050 1160 I CA -0.086 61.257 61.300 0.073 0.000 1.245 1160 I CB 1.124 39.171 38.000 0.078 0.000 1.405 1160 I HN 0.555 nan 8.210 nan 0.000 0.478 1161 M N 8.822 128.461 119.600 0.065 0.000 2.088 1161 M HA 0.497 4.975 4.480 -0.003 0.000 0.346 1161 M C -0.681 175.652 176.300 0.056 0.000 1.111 1161 M CA -0.646 54.679 55.300 0.042 0.000 1.017 1161 M CB 0.959 33.579 32.600 0.033 0.000 1.568 1161 M HN 0.477 nan 8.290 nan 0.000 0.445 1162 V N 2.369 122.309 119.914 0.042 0.000 2.994 1162 V HA 0.820 4.938 4.120 -0.003 0.000 0.318 1162 V C 0.015 176.140 176.094 0.052 0.000 1.085 1162 V CA -0.635 61.702 62.300 0.063 0.000 0.998 1162 V CB 1.480 33.336 31.823 0.055 0.000 1.063 1162 V HN 0.925 nan 8.190 nan 0.000 0.447 1163 S N 1.938 117.707 115.700 0.114 0.000 2.655 1163 S HA 0.636 5.104 4.470 -0.003 0.000 0.265 1163 S C 1.395 176.038 174.600 0.072 0.000 1.240 1163 S CA -0.022 58.242 58.200 0.106 0.000 0.986 1163 S CB 1.121 64.538 63.200 0.361 0.000 0.985 1163 S HN 1.846 nan 8.310 nan 0.000 0.562 1164 A N 1.182 124.014 122.820 0.021 0.000 1.883 1164 A HA -0.106 4.212 4.320 -0.003 0.000 0.217 1164 A C 2.243 179.851 177.584 0.040 0.000 1.186 1164 A CA 1.738 53.765 52.037 -0.015 0.000 0.624 1164 A CB -0.959 18.016 19.000 -0.042 0.000 0.822 1164 A HN 0.774 nan 8.150 nan 0.000 0.444 1165 M N -0.304 119.366 119.600 0.117 0.000 2.089 1165 M HA -0.151 4.328 4.480 -0.003 0.000 0.257 1165 M C 2.154 178.565 176.300 0.185 0.000 1.071 1165 M CA 1.706 57.084 55.300 0.131 0.000 1.096 1165 M CB -1.130 31.551 32.600 0.134 0.000 1.330 1165 M HN 0.258 nan 8.290 nan 0.000 0.403 1166 V N -0.361 119.663 119.914 0.183 0.000 2.346 1166 V HA -0.157 3.961 4.120 -0.003 0.000 0.244 1166 V C 2.560 178.774 176.094 0.200 0.000 1.037 1166 V CA 1.470 63.903 62.300 0.222 0.000 1.029 1166 V CB -1.375 30.519 31.823 0.118 0.000 0.663 1166 V HN 0.519 nan 8.190 nan 0.000 0.454 1167 A N 1.051 123.921 122.820 0.082 0.000 1.927 1167 A HA -0.372 3.946 4.320 -0.003 0.000 0.220 1167 A C 2.185 179.755 177.584 -0.024 0.000 1.185 1167 A CA 2.474 54.525 52.037 0.024 0.000 0.639 1167 A CB -0.729 18.261 19.000 -0.016 0.000 0.820 1167 A HN 0.802 nan 8.150 nan 0.000 0.451 1168 Q N -2.080 117.654 119.800 -0.110 0.000 2.376 1168 Q HA -0.204 4.134 4.340 -0.003 0.000 0.211 1168 Q C 1.432 177.218 176.000 -0.356 0.000 0.986 1168 Q CA 2.000 57.645 55.803 -0.264 0.000 0.886 1168 Q CB -0.646 27.851 28.738 -0.402 0.000 0.927 1168 Q HN 0.798 nan 8.270 nan 0.000 0.457 1169 Y N -0.029 120.262 120.300 -0.016 0.000 2.510 1169 Y HA 0.241 4.789 4.550 -0.004 0.000 0.273 1169 Y C 0.822 176.711 175.900 -0.019 0.000 1.119 1169 Y CA -0.289 57.800 58.100 -0.018 0.000 1.286 1169 Y CB 0.970 39.415 38.460 -0.025 0.000 1.061 1169 Y HN 0.031 nan 8.280 nan 0.000 0.542 1170 V N 4.104 124.075 119.914 0.095 0.000 2.407 1170 V HA 0.361 4.479 4.120 -0.003 0.000 0.278 1170 V C -2.257 173.847 176.094 0.017 0.000 1.037 1170 V CA -2.907 59.425 62.300 0.052 0.000 0.900 1170 V CB 1.183 33.030 31.823 0.039 0.000 0.983 1170 V HN -0.081 nan 8.190 nan 0.000 0.459 1171 P HA -0.006 nan 4.420 nan 0.000 0.264 1171 P C 0.413 177.710 177.300 -0.004 0.000 1.183 1171 P CA 0.305 63.406 63.100 0.002 0.000 0.763 1171 P CB 0.654 32.357 31.700 0.006 0.000 0.807 1172 D N 2.746 123.139 120.400 -0.011 0.000 2.203 1172 D HA -0.205 4.433 4.640 -0.003 0.000 0.199 1172 D C 1.444 177.739 176.300 -0.008 0.000 0.997 1172 D CA 1.322 55.314 54.000 -0.013 0.000 0.863 1172 D CB 0.115 40.907 40.800 -0.014 0.000 0.928 1172 D HN 0.446 nan 8.370 nan 0.000 0.458 1173 E N 0.585 120.782 120.200 -0.005 0.000 2.160 1173 E HA -0.196 4.152 4.350 -0.003 0.000 0.195 1173 E C 1.653 178.252 176.600 -0.002 0.000 0.991 1173 E CA 0.867 57.265 56.400 -0.003 0.000 0.810 1173 E CB -0.640 29.059 29.700 -0.001 0.000 0.742 1173 E HN 0.501 nan 8.360 nan 0.000 0.466 1174 E N 0.258 120.458 120.200 -0.001 0.000 2.442 1174 E HA 0.155 4.504 4.350 -0.003 0.000 0.195 1174 E C 0.373 176.972 176.600 -0.002 0.000 1.030 1174 E CA -0.170 56.230 56.400 0.001 0.000 0.869 1174 E CB 0.236 29.939 29.700 0.005 0.000 0.857 1174 E HN 0.214 nan 8.360 nan 0.000 0.505 1175 I N 2.169 122.735 120.570 -0.005 0.000 2.260 1175 I HA 0.032 4.200 4.170 -0.003 0.000 0.297 1175 I C 1.205 177.315 176.117 -0.011 0.000 1.143 1175 I CA -0.143 61.151 61.300 -0.010 0.000 1.271 1175 I CB 0.420 38.410 38.000 -0.017 0.000 1.461 1175 I HN 0.100 nan 8.210 nan 0.000 0.530 1176 I N 4.971 125.536 120.570 -0.010 0.000 2.145 1176 I HA -0.266 3.902 4.170 -0.003 0.000 0.244 1176 I C 0.671 176.782 176.117 -0.011 0.000 1.075 1176 I CA 1.594 62.889 61.300 -0.009 0.000 1.332 1176 I CB -0.333 37.661 38.000 -0.009 0.000 1.033 1176 I HN 0.596 nan 8.210 nan 0.000 0.410 1177 K N 0.023 120.414 120.400 -0.016 0.000 2.582 1177 K HA 0.430 4.749 4.320 -0.003 0.000 0.259 1177 K C -0.958 175.622 176.600 -0.033 0.000 0.973 1177 K CA -0.641 55.635 56.287 -0.018 0.000 0.880 1177 K CB 1.053 33.547 32.500 -0.011 0.000 1.310 1177 K HN -0.113 nan 8.250 nan 0.000 0.443 1178 R N 1.704 122.178 120.500 -0.044 0.000 2.546 1178 R HA 0.557 4.895 4.340 -0.003 0.000 0.266 1178 R C -0.821 175.430 176.300 -0.081 0.000 1.086 1178 R CA -0.816 55.231 56.100 -0.088 0.000 1.160 1178 R CB 1.040 31.277 30.300 -0.104 0.000 1.138 1178 R HN 0.942 nan 8.270 nan 0.000 0.567 1179 E N 0.940 121.045 120.200 -0.159 0.000 3.086 1179 E HA 0.018 4.366 4.350 -0.003 0.000 0.312 1179 E C -1.647 174.866 176.600 -0.145 0.000 1.147 1179 E CA -0.387 55.972 56.400 -0.068 0.000 0.914 1179 E CB 0.335 30.037 29.700 0.002 0.000 1.154 1179 E HN 0.270 nan 8.360 nan 0.000 0.475 1180 F N 3.176 123.123 119.950 -0.004 0.000 2.389 1180 F HA 0.513 5.039 4.527 -0.002 0.000 0.337 1180 F C 0.333 176.127 175.800 -0.010 0.000 1.112 1180 F CA -0.060 57.935 58.000 -0.008 0.000 1.192 1180 F CB 0.781 39.776 39.000 -0.008 0.000 1.185 1180 F HN 0.272 nan 8.300 nan 0.000 0.552 1181 L N 2.239 123.546 121.223 0.139 0.000 2.431 1181 L HA 0.333 4.671 4.340 -0.003 0.000 0.266 1181 L C -0.423 176.484 176.870 0.060 0.000 0.978 1181 L CA -1.058 53.827 54.840 0.074 0.000 0.822 1181 L CB 2.021 44.095 42.059 0.025 0.000 1.310 1181 L HN 0.436 nan 8.230 nan 0.000 0.409 1182 E N 4.430 124.655 120.200 0.042 0.000 1.985 1182 E HA 0.193 4.542 4.350 -0.003 0.000 0.268 1182 E C -0.731 175.872 176.600 0.006 0.000 1.219 1182 E CA 0.096 56.510 56.400 0.024 0.000 0.942 1182 E CB 0.391 30.100 29.700 0.014 0.000 1.045 1182 E HN 0.357 nan 8.360 nan 0.000 0.413 1183 L N 3.409 124.631 121.223 -0.002 0.000 2.276 1183 L HA 0.207 4.545 4.340 -0.003 0.000 0.286 1183 L C 1.028 177.882 176.870 -0.028 0.000 1.061 1183 L CA -0.657 54.169 54.840 -0.023 0.000 0.807 1183 L CB 0.786 42.820 42.059 -0.042 0.000 1.177 1183 L HN 0.080 nan 8.230 nan 0.000 0.429 1184 K N 2.078 122.458 120.400 -0.032 0.000 2.550 1184 K HA -0.048 4.271 4.320 -0.003 0.000 0.280 1184 K C 1.125 177.702 176.600 -0.037 0.000 0.987 1184 K CA 1.257 57.524 56.287 -0.032 0.000 1.048 1184 K CB 0.473 32.950 32.500 -0.038 0.000 0.879 1184 K HN 0.926 nan 8.250 nan 0.000 0.491 1185 G N 2.795 111.578 108.800 -0.028 0.000 2.184 1185 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.264 1185 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.264 1185 G C 0.136 175.023 174.900 -0.022 0.000 0.975 1185 G CA 0.126 45.211 45.100 -0.027 0.000 0.642 1185 G HN 0.473 nan 8.290 nan 0.000 0.536 1186 I N 1.631 122.188 120.570 -0.022 0.000 2.371 1186 I HA 0.280 4.449 4.170 -0.003 0.000 0.282 1186 I C 0.531 176.645 176.117 -0.005 0.000 1.031 1186 I CA -1.360 59.930 61.300 -0.016 0.000 1.180 1186 I CB 0.898 38.883 38.000 -0.025 0.000 1.336 1186 I HN -0.039 nan 8.210 nan 0.000 0.467 1187 D N 4.787 125.186 120.400 -0.002 0.000 2.387 1187 D HA -0.021 4.617 4.640 -0.003 0.000 0.257 1187 D C 0.037 176.340 176.300 0.005 0.000 1.198 1187 D CA 1.029 55.030 54.000 0.001 0.000 0.945 1187 D CB 0.223 41.024 40.800 0.001 0.000 0.907 1187 D HN 0.556 nan 8.370 nan 0.000 0.518 1188 E N -1.003 119.204 120.200 0.011 0.000 2.354 1188 E HA 0.254 4.602 4.350 -0.003 0.000 0.283 1188 E C -2.629 173.999 176.600 0.047 0.000 0.938 1188 E CA -1.878 54.535 56.400 0.023 0.000 0.777 1188 E CB 1.924 31.642 29.700 0.031 0.000 1.222 1188 E HN -0.112 nan 8.360 nan 0.000 0.423 1189 P HA 0.005 nan 4.420 nan 0.000 0.262 1189 P C -0.869 176.581 177.300 0.250 0.000 1.199 1189 P CA -0.025 63.160 63.100 0.142 0.000 0.763 1189 P CB 0.399 32.168 31.700 0.115 0.000 0.790 1190 V N 5.263 125.264 119.914 0.144 0.000 2.498 1190 V HA 0.170 4.289 4.120 -0.003 0.000 0.279 1190 V C 0.600 176.678 176.094 -0.028 0.000 1.048 1190 V CA -0.439 61.898 62.300 0.061 0.000 0.967 1190 V CB 0.997 32.793 31.823 -0.046 0.000 0.988 1190 V HN 0.504 nan 8.190 nan 0.000 0.473 1191 M N 6.512 125.994 119.600 -0.197 0.000 2.266 1191 M HA 0.248 4.726 4.480 -0.003 0.000 0.340 1191 M C 0.310 176.426 176.300 -0.307 0.000 1.486 1191 M CA -0.008 54.920 55.300 -0.620 0.000 1.209 1191 M CB -0.033 32.139 32.600 -0.713 0.000 1.714 1191 M HN 0.875 nan 8.290 nan 0.000 0.459 1192 T N 2.309 116.714 114.554 -0.248 0.000 2.875 1192 T HA 0.700 5.048 4.350 -0.003 0.000 0.284 1192 T C -0.570 174.057 174.700 -0.122 0.000 0.995 1192 T CA -0.820 61.204 62.100 -0.127 0.000 1.060 1192 T CB 0.683 69.507 68.868 -0.073 0.000 0.967 1192 T HN 0.735 nan 8.240 nan 0.000 0.476 1193 C N 3.887 123.146 119.300 -0.069 0.000 2.654 1193 C HA 0.542 5.000 4.460 -0.003 0.000 0.315 1193 C C 0.537 175.514 174.990 -0.021 0.000 1.054 1193 C CA -1.257 57.729 59.018 -0.054 0.000 1.419 1193 C CB -0.337 27.373 27.740 -0.051 0.000 1.889 1193 C HN 0.995 nan 8.230 nan 0.000 0.447 1194 V N 5.102 125.006 119.914 -0.018 0.000 2.485 1194 V HA 0.466 4.585 4.120 -0.003 0.000 0.287 1194 V C 0.142 176.233 176.094 -0.004 0.000 1.022 1194 V CA 0.394 62.691 62.300 -0.004 0.000 1.067 1194 V CB -0.247 31.572 31.823 -0.006 0.000 0.967 1194 V HN 0.707 nan 8.190 nan 0.000 0.479 1195 I N 3.432 124.005 120.570 0.005 0.000 2.664 1195 I HA 0.495 4.663 4.170 -0.003 0.000 0.308 1195 I C 0.465 176.583 176.117 0.002 0.000 0.984 1195 I CA -0.675 60.627 61.300 0.004 0.000 1.213 1195 I CB 0.658 38.664 38.000 0.011 0.000 1.379 1195 I HN 0.642 nan 8.210 nan 0.000 0.501 1196 N N 4.697 123.397 118.700 0.001 0.000 2.365 1196 N HA 0.042 4.780 4.740 -0.003 0.000 0.265 1196 N C -1.610 173.901 175.510 0.001 0.000 1.288 1196 N CA -1.067 51.982 53.050 -0.002 0.000 0.869 1196 N CB 0.790 39.276 38.487 -0.000 0.000 1.071 1196 N HN 0.528 nan 8.380 nan 0.000 0.480 1197 P HA -0.034 nan 4.420 nan 0.000 0.234 1197 P C -0.018 177.285 177.300 0.005 0.000 1.167 1197 P CA 0.897 63.994 63.100 -0.005 0.000 0.763 1197 P CB 0.599 32.278 31.700 -0.036 0.000 0.835 1198 N N -0.234 118.468 118.700 0.003 0.000 2.414 1198 N HA 0.239 4.977 4.740 -0.003 0.000 0.189 1198 N C 1.181 176.696 175.510 0.008 0.000 1.039 1198 N CA 1.590 54.643 53.050 0.005 0.000 0.889 1198 N CB 0.018 38.506 38.487 0.001 0.000 1.085 1198 N HN 0.077 nan 8.380 nan 0.000 0.442 1199 M N 0.000 119.604 119.600 0.007 0.000 2.572 1199 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 1199 M CA 0.000 nan 55.300 nan 0.000 0.988 1199 M CB 0.000 nan 32.600 nan 0.000 1.302 1199 M HN 0.000 nan 8.290 nan 0.000 0.411