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 2bw7_1_C 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 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1004 M C 0.000 176.301 176.300 0.001 0.000 1.140 1004 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1004 M CB 0.000 32.688 32.600 0.146 0.000 1.302 1005 R N 5.889 126.375 120.500 -0.022 0.000 2.351 1005 R HA 0.352 4.693 4.340 0.002 0.000 0.318 1005 R C -2.321 173.931 176.300 -0.080 0.000 1.055 1005 R CA -0.881 55.181 56.100 -0.062 0.000 0.968 1005 R CB 0.329 30.604 30.300 -0.041 0.000 0.974 1005 R HN 0.324 nan 8.270 nan 0.000 0.439 1006 P HA -0.163 nan 4.420 nan 0.000 0.252 1006 P C -1.198 176.073 177.300 -0.048 0.000 1.147 1006 P CA 0.970 63.951 63.100 -0.199 0.000 0.779 1006 P CB 0.186 31.642 31.700 -0.406 0.000 0.733 1007 E N 4.994 125.197 120.200 0.005 0.000 2.393 1007 E HA 0.608 4.959 4.350 0.002 0.000 0.273 1007 E C -2.969 173.661 176.600 0.050 0.000 0.918 1007 E CA -2.870 53.547 56.400 0.029 0.000 0.773 1007 E CB 2.023 31.738 29.700 0.025 0.000 1.275 1007 E HN 0.108 nan 8.360 nan 0.000 0.451 1008 P HA 0.263 nan 4.420 nan 0.000 0.281 1008 P C -1.097 176.229 177.300 0.043 0.000 1.252 1008 P CA -0.416 62.713 63.100 0.048 0.000 0.778 1008 P CB 0.806 32.532 31.700 0.042 0.000 0.895 1009 R N 1.683 122.209 120.500 0.044 0.000 2.668 1009 R HA 0.426 4.767 4.340 0.002 0.000 0.272 1009 R C -0.949 175.372 176.300 0.034 0.000 1.019 1009 R CA -1.210 54.915 56.100 0.041 0.000 0.894 1009 R CB 1.522 31.853 30.300 0.051 0.000 1.228 1009 R HN 0.306 nan 8.270 nan 0.000 0.460 1010 L N 5.050 126.289 121.223 0.027 0.000 2.363 1010 L HA 0.388 4.729 4.340 0.002 0.000 0.286 1010 L C -0.402 176.474 176.870 0.010 0.000 1.106 1010 L CA 0.233 55.082 54.840 0.014 0.000 0.859 1010 L CB -0.199 41.867 42.059 0.012 0.000 1.223 1010 L HN 0.553 nan 8.230 nan 0.000 0.446 1011 I N 0.311 120.888 120.570 0.010 0.000 3.133 1011 I HA 0.711 4.882 4.170 0.002 0.000 0.311 1011 I C -0.507 175.609 176.117 -0.001 0.000 1.072 1011 I CA -0.646 60.669 61.300 0.025 0.000 1.015 1011 I CB 2.330 40.361 38.000 0.052 0.000 1.233 1011 I HN 0.282 nan 8.210 nan 0.000 0.473 1012 T N 3.337 117.915 114.554 0.040 0.000 2.841 1012 T HA 0.632 4.983 4.350 0.002 0.000 0.285 1012 T C -0.558 174.205 174.700 0.104 0.000 0.991 1012 T CA -0.155 61.951 62.100 0.009 0.000 0.966 1012 T CB 1.305 70.136 68.868 -0.062 0.000 0.962 1012 T HN 0.318 nan 8.240 nan 0.000 0.438 1013 I N 3.356 123.984 120.570 0.097 0.000 2.377 1013 I HA 0.494 4.665 4.170 0.002 0.000 0.293 1013 I C -0.406 175.789 176.117 0.129 0.000 0.987 1013 I CA -0.623 60.755 61.300 0.130 0.000 1.185 1013 I CB 1.513 39.633 38.000 0.200 0.000 1.341 1013 I HN 0.458 nan 8.210 nan 0.000 0.455 1014 L N 6.405 127.664 121.223 0.060 0.000 2.325 1014 L HA 0.605 4.946 4.340 0.002 0.000 0.281 1014 L C -1.604 175.221 176.870 -0.076 0.000 1.004 1014 L CA -0.377 54.494 54.840 0.052 0.000 0.823 1014 L CB 0.809 42.906 42.059 0.062 0.000 1.236 1014 L HN 0.367 nan 8.230 nan 0.000 0.415 1015 F N 3.392 123.377 119.950 0.058 0.000 2.444 1015 F HA 0.446 4.974 4.527 0.002 0.000 0.342 1015 F C 0.378 176.211 175.800 0.054 0.000 1.121 1015 F CA -0.134 57.895 58.000 0.049 0.000 0.997 1015 F CB 2.173 41.203 39.000 0.050 0.000 1.130 1015 F HN 0.390 nan 8.300 nan 0.000 0.454 1016 S N 2.406 118.199 115.700 0.156 0.000 2.537 1016 S HA 0.651 5.123 4.470 0.002 0.000 0.301 1016 S C -1.685 173.006 174.600 0.153 0.000 1.092 1016 S CA -0.376 57.867 58.200 0.072 0.000 1.048 1016 S CB 1.296 64.387 63.200 -0.180 0.000 1.053 1016 S HN 0.662 nan 8.310 nan 0.000 0.501 1017 D N 2.626 123.145 120.400 0.198 0.000 2.804 1017 D HA 0.269 4.910 4.640 0.002 0.000 0.209 1017 D C -0.813 175.603 176.300 0.192 0.000 1.314 1017 D CA -0.359 53.745 54.000 0.174 0.000 0.894 1017 D CB 0.846 41.744 40.800 0.165 0.000 1.615 1017 D HN 0.545 nan 8.370 nan 0.000 0.571 1018 I N 2.552 123.157 120.570 0.058 0.000 2.618 1018 I HA 0.071 4.242 4.170 0.002 0.000 0.284 1018 I C 0.818 176.983 176.117 0.081 0.000 1.146 1018 I CA -0.393 60.915 61.300 0.013 0.000 1.425 1018 I CB 1.204 39.032 38.000 -0.287 0.000 1.383 1018 I HN 0.210 nan 8.210 nan 0.000 0.562 1019 V N 7.572 127.550 119.914 0.107 0.000 2.508 1019 V HA 0.336 4.457 4.120 0.002 0.000 0.281 1019 V C 1.004 177.150 176.094 0.087 0.000 1.041 1019 V CA 0.394 62.748 62.300 0.090 0.000 1.016 1019 V CB 0.567 32.432 31.823 0.070 0.000 0.984 1019 V HN 1.069 nan 8.190 nan 0.000 0.478 1020 G N 5.912 114.761 108.800 0.080 0.000 2.371 1020 G HA2 -0.325 3.636 3.960 0.002 0.000 0.299 1020 G HA3 -0.325 3.636 3.960 0.002 0.000 0.299 1020 G C 0.207 175.158 174.900 0.085 0.000 1.014 1020 G CA 0.836 45.974 45.100 0.063 0.000 1.097 1020 G HN 1.090 nan 8.290 nan 0.000 0.512 1021 F N 0.391 120.312 119.950 -0.047 0.000 2.206 1021 F HA 0.032 4.560 4.527 0.002 0.000 0.298 1021 F C 2.547 178.310 175.800 -0.063 0.000 1.090 1021 F CA 2.104 60.060 58.000 -0.074 0.000 1.323 1021 F CB -0.251 38.699 39.000 -0.082 0.000 1.028 1021 F HN 0.299 nan 8.300 nan 0.000 0.492 1022 T N 0.218 114.749 114.554 -0.039 0.000 2.833 1022 T HA -0.145 4.206 4.350 0.002 0.000 0.269 1022 T C 2.280 176.883 174.700 -0.162 0.000 1.054 1022 T CA 1.167 63.195 62.100 -0.119 0.000 1.135 1022 T CB -0.152 68.700 68.868 -0.027 0.000 0.869 1022 T HN 0.108 nan 8.240 nan 0.000 0.466 1023 R N 1.486 121.915 120.500 -0.118 0.000 2.070 1023 R HA -0.032 4.309 4.340 0.002 0.000 0.232 1023 R C 2.518 178.724 176.300 -0.157 0.000 1.138 1023 R CA 1.835 57.871 56.100 -0.106 0.000 0.936 1023 R CB -1.110 29.152 30.300 -0.063 0.000 0.839 1023 R HN 0.668 nan 8.270 nan 0.000 0.429 1024 M N -0.285 119.190 119.600 -0.209 0.000 2.682 1024 M HA 0.162 4.643 4.480 0.002 0.000 0.235 1024 M C 1.294 177.385 176.300 -0.349 0.000 1.114 1024 M CA 1.003 56.159 55.300 -0.240 0.000 1.053 1024 M CB 0.099 32.569 32.600 -0.216 0.000 1.599 1024 M HN -0.203 nan 8.290 nan 0.000 0.520 1025 S N 1.830 117.285 115.700 -0.408 0.000 2.383 1025 S HA -0.052 4.419 4.470 0.002 0.000 0.227 1025 S C 1.220 175.675 174.600 -0.240 0.000 1.026 1025 S CA 0.990 58.940 58.200 -0.416 0.000 0.981 1025 S CB -0.356 62.626 63.200 -0.364 0.000 0.818 1025 S HN 0.688 nan 8.310 nan 0.000 0.472 1026 N N 0.636 119.229 118.700 -0.179 0.000 3.188 1026 N HA 0.381 5.122 4.740 0.002 0.000 0.279 1026 N C -0.084 175.359 175.510 -0.112 0.000 1.213 1026 N CA 0.485 53.462 53.050 -0.122 0.000 1.138 1026 N CB 0.512 38.944 38.487 -0.092 0.000 1.417 1026 N HN 0.286 nan 8.380 nan 0.000 0.526 1027 A N 2.315 125.062 122.820 -0.121 0.000 2.270 1027 A HA 0.064 4.385 4.320 0.002 0.000 0.166 1027 A C 1.044 178.563 177.584 -0.110 0.000 2.220 1027 A CA -0.155 51.820 52.037 -0.103 0.000 1.443 1027 A CB -0.343 18.594 19.000 -0.106 0.000 1.368 1027 A HN 0.365 nan 8.150 nan 0.000 0.346 1028 L N -0.199 120.937 121.223 -0.144 0.000 2.470 1028 L HA 0.199 4.540 4.340 0.002 0.000 0.219 1028 L C 0.553 177.358 176.870 -0.108 0.000 1.071 1028 L CA 0.346 55.102 54.840 -0.140 0.000 0.850 1028 L CB 0.040 41.983 42.059 -0.195 0.000 1.040 1028 L HN 0.424 nan 8.230 nan 0.000 0.475 1029 Q N -0.485 119.249 119.800 -0.111 0.000 0.407 1029 Q HA -0.233 4.108 4.340 0.002 0.000 0.313 1029 Q C 1.346 177.303 176.000 -0.072 0.000 1.086 1029 Q CA 1.091 56.845 55.803 -0.081 0.000 0.270 1029 Q CB -0.940 27.763 28.738 -0.057 0.000 5.580 1029 Q HN 0.416 nan 8.270 nan 0.000 0.313 1030 S N -0.149 115.522 115.700 -0.048 0.000 2.359 1030 S HA -0.280 4.191 4.470 0.002 0.000 0.224 1030 S C 1.499 176.086 174.600 -0.023 0.000 1.035 1030 S CA 2.029 60.211 58.200 -0.030 0.000 1.018 1030 S CB -0.282 62.907 63.200 -0.019 0.000 0.876 1030 S HN 0.636 nan 8.310 nan 0.000 0.448 1031 Q N 1.810 121.596 119.800 -0.023 0.000 2.079 1031 Q HA 0.026 4.367 4.340 0.002 0.000 0.200 1031 Q C 2.339 178.324 176.000 -0.025 0.000 0.974 1031 Q CA 1.775 57.568 55.803 -0.016 0.000 0.840 1031 Q CB -1.605 27.126 28.738 -0.012 0.000 0.898 1031 Q HN 0.601 nan 8.270 nan 0.000 0.430 1032 G N 1.545 110.317 108.800 -0.048 0.000 2.442 1032 G HA2 -0.172 3.789 3.960 0.002 0.000 0.219 1032 G HA3 -0.172 3.789 3.960 0.002 0.000 0.219 1032 G C 1.629 176.484 174.900 -0.075 0.000 1.141 1032 G CA 1.262 46.317 45.100 -0.076 0.000 0.763 1032 G HN 0.248 nan 8.290 nan 0.000 0.554 1033 V N 1.581 121.463 119.914 -0.053 0.000 2.261 1033 V HA -0.153 3.968 4.120 0.002 0.000 0.246 1033 V C 3.342 179.473 176.094 0.061 0.000 1.047 1033 V CA 2.108 64.424 62.300 0.026 0.000 1.015 1033 V CB -1.017 30.820 31.823 0.023 0.000 0.642 1033 V HN 0.492 nan 8.190 nan 0.000 0.446 1034 A N -0.421 122.415 122.820 0.027 0.000 1.859 1034 A HA -0.297 4.024 4.320 0.002 0.000 0.217 1034 A C 2.180 179.780 177.584 0.026 0.000 1.198 1034 A CA 2.262 54.314 52.037 0.025 0.000 0.629 1034 A CB -0.620 18.390 19.000 0.016 0.000 0.830 1034 A HN 0.632 nan 8.150 nan 0.000 0.446 1035 E N -0.684 119.529 120.200 0.021 0.000 2.023 1035 E HA -0.191 4.160 4.350 0.002 0.000 0.196 1035 E C 2.113 178.752 176.600 0.066 0.000 1.003 1035 E CA 1.233 57.661 56.400 0.047 0.000 0.809 1035 E CB -0.329 29.397 29.700 0.043 0.000 0.755 1035 E HN 0.594 nan 8.360 nan 0.000 0.449 1036 L N 1.036 122.231 121.223 -0.047 0.000 1.990 1036 L HA -0.240 4.101 4.340 0.002 0.000 0.213 1036 L C 2.477 179.365 176.870 0.029 0.000 1.072 1036 L CA 1.175 55.905 54.840 -0.182 0.000 0.755 1036 L CB -0.169 41.617 42.059 -0.455 0.000 0.889 1036 L HN 0.210 nan 8.230 nan 0.000 0.432 1037 L N -0.291 120.944 121.223 0.022 0.000 2.017 1037 L HA -0.272 4.069 4.340 0.002 0.000 0.208 1037 L C 2.418 179.322 176.870 0.056 0.000 1.073 1037 L CA 1.454 56.297 54.840 0.006 0.000 0.745 1037 L CB -0.548 41.478 42.059 -0.054 0.000 0.894 1037 L HN 0.434 nan 8.230 nan 0.000 0.432 1038 N N -0.112 118.612 118.700 0.041 0.000 2.120 1038 N HA -0.201 4.541 4.740 0.002 0.000 0.188 1038 N C 1.660 177.220 175.510 0.083 0.000 1.024 1038 N CA 1.382 54.447 53.050 0.024 0.000 0.852 1038 N CB -0.154 38.350 38.487 0.028 0.000 1.003 1038 N HN 0.456 nan 8.380 nan 0.000 0.424 1039 E N -0.320 119.992 120.200 0.187 0.000 2.072 1039 E HA -0.191 4.160 4.350 0.002 0.000 0.191 1039 E C 1.736 178.486 176.600 0.250 0.000 0.985 1039 E CA 0.708 57.251 56.400 0.239 0.000 0.801 1039 E CB -0.249 29.702 29.700 0.417 0.000 0.750 1039 E HN 0.381 nan 8.360 nan 0.000 0.452 1040 Y N 1.827 122.272 120.300 0.240 0.000 2.070 1040 Y HA -0.234 4.317 4.550 0.002 0.000 0.280 1040 Y C 2.044 177.956 175.900 0.019 0.000 1.148 1040 Y CA 1.577 59.791 58.100 0.190 0.000 1.125 1040 Y CB -0.383 38.168 38.460 0.152 0.000 0.975 1040 Y HN -0.070 nan 8.280 nan 0.000 0.492 1041 L N -0.356 120.830 121.223 -0.062 0.000 2.191 1041 L HA -0.184 4.157 4.340 0.002 0.000 0.212 1041 L C 2.609 179.384 176.870 -0.158 0.000 1.103 1041 L CA 1.091 55.792 54.840 -0.232 0.000 0.769 1041 L CB -1.213 40.608 42.059 -0.396 0.000 0.908 1041 L HN 0.472 nan 8.230 nan 0.000 0.438 1042 G N -0.470 108.283 108.800 -0.078 0.000 2.433 1042 G HA2 -0.208 3.753 3.960 0.002 0.000 0.216 1042 G HA3 -0.208 3.753 3.960 0.002 0.000 0.216 1042 G C 1.484 176.347 174.900 -0.062 0.000 1.186 1042 G CA 0.285 45.367 45.100 -0.029 0.000 0.779 1042 G HN 0.250 nan 8.290 nan 0.000 0.543 1043 E N 0.106 120.246 120.200 -0.101 0.000 2.107 1043 E HA -0.034 4.317 4.350 0.002 0.000 0.191 1043 E C 2.738 179.223 176.600 -0.193 0.000 0.982 1043 E CA 0.579 56.905 56.400 -0.122 0.000 0.809 1043 E CB -0.255 29.374 29.700 -0.118 0.000 0.756 1043 E HN 0.295 nan 8.360 nan 0.000 0.459 1044 M N 0.571 119.978 119.600 -0.322 0.000 2.086 1044 M HA -0.109 4.372 4.480 0.002 0.000 0.261 1044 M C 2.524 178.638 176.300 -0.309 0.000 1.067 1044 M CA 1.936 57.009 55.300 -0.380 0.000 1.116 1044 M CB -1.902 30.334 32.600 -0.607 0.000 1.348 1044 M HN 0.146 nan 8.290 nan 0.000 0.407 1045 T N -1.474 112.907 114.554 -0.288 0.000 2.821 1045 T HA -0.138 4.213 4.350 0.002 0.000 0.267 1045 T C 2.018 176.321 174.700 -0.661 0.000 1.046 1045 T CA 1.022 62.822 62.100 -0.501 0.000 1.139 1045 T CB -0.387 68.288 68.868 -0.321 0.000 0.871 1045 T HN 0.261 nan 8.240 nan 0.000 0.454 1046 R N 1.786 122.138 120.500 -0.246 0.000 2.096 1046 R HA 0.050 4.391 4.340 0.002 0.000 0.235 1046 R C 2.585 178.839 176.300 -0.076 0.000 1.127 1046 R CA 1.616 57.691 56.100 -0.042 0.000 0.968 1046 R CB -1.007 29.303 30.300 0.017 0.000 0.861 1046 R HN 0.529 nan 8.270 nan 0.000 0.440 1047 A N 0.178 122.918 122.820 -0.133 0.000 1.969 1047 A HA -0.067 4.254 4.320 0.002 0.000 0.218 1047 A C 2.353 179.886 177.584 -0.085 0.000 1.169 1047 A CA 1.358 53.344 52.037 -0.084 0.000 0.635 1047 A CB -0.320 18.627 19.000 -0.090 0.000 0.810 1047 A HN 0.196 nan 8.150 nan 0.000 0.445 1048 V N -1.081 118.702 119.914 -0.218 0.000 2.323 1048 V HA -0.210 3.911 4.120 0.002 0.000 0.244 1048 V C 2.288 178.306 176.094 -0.127 0.000 1.041 1048 V CA 1.866 64.036 62.300 -0.216 0.000 1.025 1048 V CB -1.024 30.545 31.823 -0.425 0.000 0.656 1048 V HN 0.648 nan 8.190 nan 0.000 0.451 1049 F N 0.398 120.310 119.950 -0.063 0.000 2.126 1049 F HA -0.183 4.345 4.527 0.002 0.000 0.299 1049 F C 2.439 178.213 175.800 -0.043 0.000 1.096 1049 F CA 1.376 59.336 58.000 -0.068 0.000 1.255 1049 F CB -0.241 38.726 39.000 -0.054 0.000 0.997 1049 F HN 0.176 nan 8.300 nan 0.000 0.479 1050 E N -0.154 120.136 120.200 0.150 0.000 2.516 1050 E HA -0.094 4.257 4.350 0.002 0.000 0.199 1050 E C 0.595 177.237 176.600 0.070 0.000 1.069 1050 E CA 0.180 56.633 56.400 0.088 0.000 0.876 1050 E CB -0.109 29.628 29.700 0.061 0.000 0.843 1050 E HN 0.356 nan 8.360 nan 0.000 0.530 1051 N N 0.427 119.175 118.700 0.080 0.000 2.291 1051 N HA -0.001 4.740 4.740 0.002 0.000 0.244 1051 N C -0.513 175.060 175.510 0.106 0.000 1.216 1051 N CA 0.119 53.233 53.050 0.107 0.000 0.879 1051 N CB 1.054 39.638 38.487 0.163 0.000 1.167 1051 N HN -0.044 nan 8.380 nan 0.000 0.515 1052 Q N -1.332 118.499 119.800 0.052 0.000 2.452 1052 Q HA -0.139 4.202 4.340 0.002 0.000 0.248 1052 Q C 0.505 176.435 176.000 -0.118 0.000 0.874 1052 Q CA 1.022 56.827 55.803 0.003 0.000 1.208 1052 Q CB -2.247 26.504 28.738 0.021 0.000 1.569 1052 Q HN 0.495 nan 8.270 nan 0.000 0.579 1053 G N -0.468 108.187 108.800 -0.242 0.000 2.504 1053 G HA2 0.517 4.478 3.960 0.002 0.000 0.288 1053 G HA3 0.517 4.478 3.960 0.002 0.000 0.288 1053 G C -0.502 174.199 174.900 -0.332 0.000 1.182 1053 G CA -0.001 44.674 45.100 -0.709 0.000 0.894 1053 G HN 0.022 nan 8.290 nan 0.000 0.521 1054 T N 0.582 114.916 114.554 -0.366 0.000 2.770 1054 T HA 0.330 4.682 4.350 0.002 0.000 0.283 1054 T C 0.102 174.710 174.700 -0.152 0.000 0.988 1054 T CA -0.248 61.776 62.100 -0.126 0.000 0.957 1054 T CB 1.498 70.323 68.868 -0.071 0.000 0.930 1054 T HN 0.278 nan 8.240 nan 0.000 0.443 1055 V N 4.786 124.644 119.914 -0.093 0.000 2.397 1055 V HA 0.044 4.165 4.120 0.002 0.000 0.262 1055 V C 1.567 177.544 176.094 -0.194 0.000 1.047 1055 V CA -0.060 62.101 62.300 -0.232 0.000 1.003 1055 V CB 0.643 32.278 31.823 -0.314 0.000 1.037 1055 V HN 0.928 nan 8.190 nan 0.000 0.480 1056 D N 4.807 125.087 120.400 -0.200 0.000 2.077 1056 D HA -0.063 4.578 4.640 0.002 0.000 0.193 1056 D C 0.782 176.969 176.300 -0.189 0.000 0.989 1056 D CA 1.517 55.441 54.000 -0.126 0.000 0.831 1056 D CB 0.537 41.251 40.800 -0.143 0.000 0.979 1056 D HN 0.764 nan 8.370 nan 0.000 0.449 1057 K N -2.235 117.983 120.400 -0.304 0.000 2.658 1057 K HA 0.306 4.627 4.320 0.002 0.000 0.293 1057 K C -1.503 174.864 176.600 -0.389 0.000 1.026 1057 K CA -0.832 55.251 56.287 -0.339 0.000 0.871 1057 K CB 0.281 32.711 32.500 -0.117 0.000 1.524 1057 K HN -0.110 nan 8.250 nan 0.000 0.400 1058 F N 0.704 120.650 119.950 -0.006 0.000 2.450 1058 F HA 0.521 5.049 4.527 0.002 0.000 0.332 1058 F C -0.311 175.499 175.800 0.016 0.000 1.093 1058 F CA -1.100 56.896 58.000 -0.007 0.000 1.003 1058 F CB 2.321 41.318 39.000 -0.005 0.000 1.151 1058 F HN 0.097 nan 8.300 nan 0.000 0.474 1059 V N 3.277 123.322 119.914 0.218 0.000 2.327 1059 V HA 0.525 4.647 4.120 0.002 0.000 0.272 1059 V C 0.497 176.659 176.094 0.114 0.000 1.019 1059 V CA -0.153 62.236 62.300 0.149 0.000 0.814 1059 V CB 0.197 32.111 31.823 0.152 0.000 1.040 1059 V HN 1.150 nan 8.190 nan 0.000 0.440 1060 G N 4.539 113.393 108.800 0.089 0.000 2.574 1060 G HA2 -0.307 3.654 3.960 0.002 0.000 0.301 1060 G HA3 -0.307 3.654 3.960 0.002 0.000 0.301 1060 G C 0.501 175.367 174.900 -0.055 0.000 1.166 1060 G CA 0.597 45.719 45.100 0.037 0.000 0.971 1060 G HN 0.855 nan 8.290 nan 0.000 0.542 1061 D N 1.781 122.095 120.400 -0.142 0.000 2.427 1061 D HA 0.564 5.205 4.640 0.002 0.000 0.224 1061 D C 0.695 176.944 176.300 -0.084 0.000 1.157 1061 D CA 0.847 54.651 54.000 -0.325 0.000 0.828 1061 D CB 0.099 40.419 40.800 -0.801 0.000 0.974 1061 D HN 1.045 nan 8.370 nan 0.000 0.498 1062 A N 0.516 123.366 122.820 0.050 0.000 2.340 1062 A HA 0.700 5.022 4.320 0.002 0.000 0.331 1062 A C -0.475 177.218 177.584 0.180 0.000 1.140 1062 A CA -0.749 51.369 52.037 0.135 0.000 0.801 1062 A CB 1.313 20.418 19.000 0.173 0.000 1.234 1062 A HN 0.230 nan 8.150 nan 0.000 0.469 1063 I N 1.396 122.045 120.570 0.131 0.000 2.569 1063 I HA 0.476 4.647 4.170 0.002 0.000 0.296 1063 I C -0.306 175.715 176.117 -0.161 0.000 1.028 1063 I CA -0.310 61.016 61.300 0.043 0.000 1.082 1063 I CB 2.114 40.118 38.000 0.007 0.000 1.264 1063 I HN 0.731 nan 8.210 nan 0.000 0.429 1064 M N 5.748 125.156 119.600 -0.320 0.000 2.053 1064 M HA 0.683 5.164 4.480 0.002 0.000 0.297 1064 M C -1.493 174.564 176.300 -0.405 0.000 0.921 1064 M CA -0.353 54.566 55.300 -0.634 0.000 0.918 1064 M CB 1.306 33.469 32.600 -0.728 0.000 1.499 1064 M HN 0.723 nan 8.290 nan 0.000 0.422 1065 A N 5.479 128.120 122.820 -0.299 0.000 2.340 1065 A HA 0.885 5.206 4.320 0.002 0.000 0.331 1065 A C -1.421 176.117 177.584 -0.078 0.000 1.140 1065 A CA -0.725 51.202 52.037 -0.183 0.000 0.801 1065 A CB 1.211 20.150 19.000 -0.102 0.000 1.234 1065 A HN 0.905 nan 8.150 nan 0.000 0.469 1066 L N 1.240 122.369 121.223 -0.157 0.000 2.346 1066 L HA 0.525 4.866 4.340 0.002 0.000 0.274 1066 L C -1.552 175.195 176.870 -0.206 0.000 1.007 1066 L CA -0.577 54.242 54.840 -0.033 0.000 0.818 1066 L CB 1.708 43.775 42.059 0.013 0.000 1.284 1066 L HN 0.712 nan 8.230 nan 0.000 0.424 1067 Y N 0.595 120.887 120.300 -0.013 0.000 2.326 1067 Y HA 0.558 5.109 4.550 0.002 0.000 0.329 1067 Y C 0.801 176.695 175.900 -0.009 0.000 0.973 1067 Y CA -0.720 57.371 58.100 -0.015 0.000 1.162 1067 Y CB 1.963 40.401 38.460 -0.037 0.000 1.147 1067 Y HN 0.753 nan 8.280 nan 0.000 0.456 1068 G N 1.359 110.214 108.800 0.092 0.000 2.154 1068 G HA2 0.256 4.217 3.960 0.002 0.000 0.186 1068 G HA3 0.256 4.217 3.960 0.002 0.000 0.186 1068 G C -0.357 174.588 174.900 0.075 0.000 1.000 1068 G CA -0.222 44.918 45.100 0.068 0.000 0.664 1068 G HN 1.291 nan 8.290 nan 0.000 0.513 1069 A N -0.552 122.320 122.820 0.086 0.000 2.583 1069 A HA 0.834 5.155 4.320 0.002 0.000 0.298 1069 A C -1.759 175.924 177.584 0.164 0.000 1.055 1069 A CA -0.044 52.097 52.037 0.172 0.000 0.714 1069 A CB 1.088 20.247 19.000 0.264 0.000 1.277 1069 A HN 0.128 nan 8.150 nan 0.000 0.406 1070 P HA -0.014 nan 4.420 nan 0.000 0.225 1070 P C 0.036 177.322 177.300 -0.024 0.000 1.156 1070 P CA 0.965 64.046 63.100 -0.032 0.000 0.787 1070 P CB 0.234 31.623 31.700 -0.518 0.000 0.802 1071 E N 1.240 121.408 120.200 -0.052 0.000 2.354 1071 E HA 0.133 4.484 4.350 0.002 0.000 0.269 1071 E C 0.107 176.705 176.600 -0.003 0.000 1.036 1071 E CA -0.328 56.050 56.400 -0.037 0.000 0.876 1071 E CB 0.628 30.295 29.700 -0.054 0.000 1.009 1071 E HN 0.076 nan 8.360 nan 0.000 0.416 1072 E N 1.464 121.664 120.200 0.000 0.000 2.415 1072 E HA 0.159 4.510 4.350 0.002 0.000 0.262 1072 E C -0.509 176.098 176.600 0.011 0.000 1.038 1072 E CA 0.416 56.822 56.400 0.011 0.000 0.921 1072 E CB 0.470 30.174 29.700 0.007 0.000 0.950 1072 E HN 0.357 nan 8.360 nan 0.000 0.438 1073 M N 2.409 122.019 119.600 0.016 0.000 2.333 1073 M HA 0.196 4.678 4.480 0.002 0.000 0.286 1073 M C -1.079 175.224 176.300 0.004 0.000 1.113 1073 M CA -0.493 54.816 55.300 0.016 0.000 0.959 1073 M CB 1.483 34.104 32.600 0.034 0.000 1.776 1073 M HN 0.606 nan 8.290 nan 0.000 0.492 1074 S N 4.048 119.745 115.700 -0.004 0.000 2.568 1074 S HA 0.296 4.767 4.470 0.002 0.000 0.282 1074 S C -2.276 172.285 174.600 -0.064 0.000 1.338 1074 S CA -0.663 57.527 58.200 -0.016 0.000 1.045 1074 S CB 0.483 63.681 63.200 -0.003 0.000 0.873 1074 S HN 0.598 nan 8.310 nan 0.000 0.516 1075 P HA -0.191 nan 4.420 nan 0.000 0.216 1075 P C 1.906 178.908 177.300 -0.496 0.000 1.154 1075 P CA 1.994 64.964 63.100 -0.217 0.000 0.865 1075 P CB -0.205 31.438 31.700 -0.095 0.000 0.789 1076 S N -1.120 114.360 115.700 -0.367 0.000 2.382 1076 S HA -0.168 4.303 4.470 0.002 0.000 0.228 1076 S C 1.985 176.452 174.600 -0.221 0.000 1.027 1076 S CA 1.021 59.002 58.200 -0.364 0.000 0.991 1076 S CB -1.068 62.164 63.200 0.052 0.000 0.823 1076 S HN 0.041 nan 8.310 nan 0.000 0.469 1077 E N 1.526 121.653 120.200 -0.122 0.000 2.072 1077 E HA -0.109 4.243 4.350 0.002 0.000 0.191 1077 E C 2.376 178.932 176.600 -0.074 0.000 0.985 1077 E CA 1.083 57.446 56.400 -0.062 0.000 0.801 1077 E CB -0.445 29.245 29.700 -0.016 0.000 0.750 1077 E HN 0.718 nan 8.360 nan 0.000 0.452 1078 Q N 0.077 119.817 119.800 -0.100 0.000 2.077 1078 Q HA -0.164 4.177 4.340 0.002 0.000 0.206 1078 Q C 2.335 178.204 176.000 -0.218 0.000 0.989 1078 Q CA 1.799 57.554 55.803 -0.080 0.000 0.853 1078 Q CB -0.121 28.565 28.738 -0.087 0.000 0.907 1078 Q HN 0.123 nan 8.270 nan 0.000 0.418 1079 V N 0.619 120.368 119.914 -0.275 0.000 2.358 1079 V HA -0.237 3.884 4.120 0.002 0.000 0.246 1079 V C 2.343 178.329 176.094 -0.180 0.000 1.047 1079 V CA 1.456 63.607 62.300 -0.250 0.000 1.035 1079 V CB -0.574 31.088 31.823 -0.268 0.000 0.658 1079 V HN 0.307 nan 8.190 nan 0.000 0.452 1080 R N 0.182 120.602 120.500 -0.133 0.000 2.097 1080 R HA -0.145 4.196 4.340 0.002 0.000 0.236 1080 R C 2.543 178.800 176.300 -0.071 0.000 1.135 1080 R CA 1.656 57.715 56.100 -0.067 0.000 0.934 1080 R CB -0.490 29.789 30.300 -0.034 0.000 0.846 1080 R HN 0.346 nan 8.270 nan 0.000 0.431 1081 R N 0.057 120.521 120.500 -0.060 0.000 2.081 1081 R HA -0.059 4.282 4.340 0.002 0.000 0.235 1081 R C 2.165 178.374 176.300 -0.152 0.000 1.131 1081 R CA 1.442 57.544 56.100 0.004 0.000 0.960 1081 R CB -0.999 29.419 30.300 0.197 0.000 0.856 1081 R HN 0.309 nan 8.270 nan 0.000 0.436 1082 A N 1.064 123.546 122.820 -0.563 0.000 1.902 1082 A HA -0.112 4.209 4.320 0.002 0.000 0.217 1082 A C 2.333 179.737 177.584 -0.300 0.000 1.181 1082 A CA 1.278 52.818 52.037 -0.829 0.000 0.623 1082 A CB -0.503 17.949 19.000 -0.913 0.000 0.818 1082 A HN 0.214 nan 8.150 nan 0.000 0.443 1083 I N -0.513 119.948 120.570 -0.183 0.000 2.394 1083 I HA -0.221 3.950 4.170 0.002 0.000 0.251 1083 I C 2.914 179.014 176.117 -0.029 0.000 1.136 1083 I CA 0.833 62.090 61.300 -0.071 0.000 1.425 1083 I CB -0.290 37.685 38.000 -0.041 0.000 1.079 1083 I HN 0.375 nan 8.210 nan 0.000 0.425 1084 A N 0.576 123.378 122.820 -0.030 0.000 1.898 1084 A HA -0.187 4.134 4.320 0.002 0.000 0.216 1084 A C 2.373 179.970 177.584 0.021 0.000 1.181 1084 A CA 2.331 54.371 52.037 0.006 0.000 0.620 1084 A CB -1.037 17.972 19.000 0.015 0.000 0.819 1084 A HN 0.349 nan 8.150 nan 0.000 0.442 1085 T N 0.558 115.124 114.554 0.021 0.000 2.684 1085 T HA -0.107 4.244 4.350 0.002 0.000 0.267 1085 T C 2.238 176.960 174.700 0.037 0.000 1.036 1085 T CA 1.866 63.989 62.100 0.040 0.000 1.148 1085 T CB -0.578 68.349 68.868 0.098 0.000 0.863 1085 T HN 0.620 nan 8.240 nan 0.000 0.436 1086 A N 1.745 124.593 122.820 0.047 0.000 1.883 1086 A HA -0.173 4.148 4.320 0.002 0.000 0.217 1086 A C 2.388 180.072 177.584 0.166 0.000 1.186 1086 A CA 1.747 53.860 52.037 0.128 0.000 0.624 1086 A CB -0.560 18.512 19.000 0.121 0.000 0.822 1086 A HN 0.440 nan 8.150 nan 0.000 0.444 1087 R N -1.145 119.411 120.500 0.094 0.000 2.115 1087 R HA -0.105 4.236 4.340 0.002 0.000 0.230 1087 R C 2.466 178.812 176.300 0.077 0.000 1.111 1087 R CA 1.400 57.548 56.100 0.080 0.000 0.976 1087 R CB -0.228 30.099 30.300 0.045 0.000 0.870 1087 R HN 0.754 nan 8.270 nan 0.000 0.445 1088 Q N 0.256 120.092 119.800 0.061 0.000 2.230 1088 Q HA -0.060 4.281 4.340 0.002 0.000 0.202 1088 Q C 1.936 177.966 176.000 0.050 0.000 0.963 1088 Q CA 1.030 56.857 55.803 0.041 0.000 0.866 1088 Q CB 0.208 28.958 28.738 0.021 0.000 0.931 1088 Q HN 0.332 nan 8.270 nan 0.000 0.452 1089 M N -0.229 119.420 119.600 0.082 0.000 2.156 1089 M HA -0.153 4.328 4.480 0.002 0.000 0.264 1089 M C 2.049 178.517 176.300 0.279 0.000 1.067 1089 M CA 1.143 56.499 55.300 0.093 0.000 1.131 1089 M CB -0.135 32.461 32.600 -0.007 0.000 1.368 1089 M HN 0.254 nan 8.290 nan 0.000 0.416 1090 L N -0.376 121.046 121.223 0.331 0.000 2.012 1090 L HA -0.219 4.122 4.340 0.002 0.000 0.210 1090 L C 2.465 179.408 176.870 0.123 0.000 1.073 1090 L CA 1.086 56.059 54.840 0.221 0.000 0.748 1090 L CB -0.634 41.477 42.059 0.086 0.000 0.891 1090 L HN 0.127 nan 8.230 nan 0.000 0.431 1091 V N -0.007 119.956 119.914 0.081 0.000 2.287 1091 V HA -0.333 3.788 4.120 0.002 0.000 0.248 1091 V C 2.694 178.803 176.094 0.025 0.000 1.053 1091 V CA 1.955 64.279 62.300 0.039 0.000 1.027 1091 V CB -0.938 30.901 31.823 0.025 0.000 0.646 1091 V HN 0.521 nan 8.190 nan 0.000 0.447 1092 A N -0.526 122.310 122.820 0.026 0.000 2.019 1092 A HA -0.159 4.162 4.320 0.002 0.000 0.219 1092 A C 2.117 179.694 177.584 -0.012 0.000 1.164 1092 A CA 1.834 53.863 52.037 -0.014 0.000 0.644 1092 A CB -0.484 18.495 19.000 -0.035 0.000 0.805 1092 A HN 0.470 nan 8.150 nan 0.000 0.449 1093 L N 0.017 121.293 121.223 0.088 0.000 2.156 1093 L HA -0.061 4.280 4.340 0.002 0.000 0.208 1093 L C 2.150 179.051 176.870 0.051 0.000 1.095 1093 L CA 2.409 57.341 54.840 0.152 0.000 0.770 1093 L CB -0.490 41.776 42.059 0.346 0.000 0.914 1093 L HN 0.598 nan 8.230 nan 0.000 0.439 1094 E N -0.370 119.848 120.200 0.030 0.000 2.072 1094 E HA -0.299 4.052 4.350 0.002 0.000 0.191 1094 E C 2.216 178.785 176.600 -0.052 0.000 0.985 1094 E CA 1.371 57.772 56.400 0.002 0.000 0.801 1094 E CB -0.091 29.611 29.700 0.004 0.000 0.750 1094 E HN 0.536 nan 8.360 nan 0.000 0.452 1095 K N 0.404 120.755 120.400 -0.082 0.000 2.025 1095 K HA -0.129 4.193 4.320 0.002 0.000 0.207 1095 K C 2.338 178.784 176.600 -0.256 0.000 1.049 1095 K CA 1.080 57.289 56.287 -0.128 0.000 0.933 1095 K CB -0.109 32.325 32.500 -0.109 0.000 0.714 1095 K HN 0.153 nan 8.250 nan 0.000 0.438 1096 L N 1.299 122.289 121.223 -0.388 0.000 1.989 1096 L HA -0.261 4.080 4.340 0.002 0.000 0.211 1096 L C 2.281 178.557 176.870 -0.990 0.000 1.071 1096 L CA 1.349 55.642 54.840 -0.912 0.000 0.749 1096 L CB -0.714 40.663 42.059 -1.137 0.000 0.890 1096 L HN 0.318 nan 8.230 nan 0.000 0.431 1097 N N -0.372 118.091 118.700 -0.394 0.000 2.192 1097 N HA -0.240 4.502 4.740 0.002 0.000 0.188 1097 N C 1.882 177.405 175.510 0.022 0.000 1.013 1097 N CA 1.236 54.322 53.050 0.062 0.000 0.863 1097 N CB -0.154 38.425 38.487 0.153 0.000 0.990 1097 N HN 0.324 nan 8.380 nan 0.000 0.430 1098 Q N 0.397 120.148 119.800 -0.080 0.000 2.002 1098 Q HA -0.030 4.312 4.340 0.002 0.000 0.204 1098 Q C 2.115 178.094 176.000 -0.036 0.000 0.988 1098 Q CA 1.988 57.766 55.803 -0.042 0.000 0.843 1098 Q CB -1.008 27.692 28.738 -0.062 0.000 0.908 1098 Q HN 0.402 nan 8.270 nan 0.000 0.420 1099 G N -0.636 108.086 108.800 -0.130 0.000 2.446 1099 G HA2 -0.250 3.712 3.960 0.002 0.000 0.217 1099 G HA3 -0.250 3.712 3.960 0.002 0.000 0.217 1099 G C 0.879 175.819 174.900 0.066 0.000 1.168 1099 G CA 0.939 45.989 45.100 -0.084 0.000 0.771 1099 G HN 0.351 nan 8.290 nan 0.000 0.551 1100 W N 0.640 121.963 121.300 0.038 0.000 2.363 1100 W HA -0.025 4.636 4.660 0.002 0.000 0.296 1100 W C 2.667 179.203 176.519 0.028 0.000 1.212 1100 W CA 1.005 58.372 57.345 0.037 0.000 1.260 1100 W CB -1.153 28.336 29.460 0.047 0.000 1.131 1100 W HN 0.321 nan 8.180 nan 0.000 0.530 1101 Q N 0.974 120.924 119.800 0.250 0.000 2.061 1101 Q HA -0.250 4.091 4.340 0.002 0.000 0.204 1101 Q C 2.097 178.161 176.000 0.107 0.000 0.984 1101 Q CA 2.485 58.377 55.803 0.149 0.000 0.846 1101 Q CB -0.726 28.074 28.738 0.103 0.000 0.902 1101 Q HN 0.430 nan 8.270 nan 0.000 0.421 1102 E N -0.542 119.713 120.200 0.092 0.000 2.077 1102 E HA -0.204 4.147 4.350 0.002 0.000 0.193 1102 E C 1.991 178.636 176.600 0.075 0.000 0.989 1102 E CA 0.953 57.393 56.400 0.067 0.000 0.800 1102 E CB -0.041 29.688 29.700 0.048 0.000 0.746 1102 E HN 0.336 nan 8.360 nan 0.000 0.452 1103 R N -1.072 119.492 120.500 0.107 0.000 2.152 1103 R HA -0.083 4.258 4.340 0.002 0.000 0.232 1103 R C 1.601 177.947 176.300 0.076 0.000 1.117 1103 R CA 0.914 57.075 56.100 0.101 0.000 0.981 1103 R CB -0.063 30.326 30.300 0.149 0.000 0.870 1103 R HN 0.431 nan 8.270 nan 0.000 0.451 1104 G N -0.494 108.355 108.800 0.081 0.000 2.179 1104 G HA2 -0.229 3.732 3.960 0.002 0.000 0.220 1104 G HA3 -0.229 3.732 3.960 0.002 0.000 0.220 1104 G C 0.662 175.587 174.900 0.041 0.000 0.990 1104 G CA -0.015 45.117 45.100 0.053 0.000 0.646 1104 G HN 0.163 nan 8.290 nan 0.000 0.517 1105 L N 0.132 121.389 121.223 0.057 0.000 1.950 1105 L HA 0.183 4.524 4.340 0.002 0.000 0.210 1105 L C 2.237 179.105 176.870 -0.004 0.000 1.079 1105 L CA 2.045 56.885 54.840 0.000 0.000 0.754 1105 L CB -0.871 41.159 42.059 -0.048 0.000 0.889 1105 L HN 0.487 nan 8.230 nan 0.000 0.433 1106 V N -3.018 116.930 119.914 0.056 0.000 3.336 1106 V HA 0.703 4.824 4.120 0.002 0.000 0.314 1106 V C 0.880 177.023 176.094 0.081 0.000 1.088 1106 V CA -0.291 62.047 62.300 0.063 0.000 1.033 1106 V CB 0.670 32.572 31.823 0.132 0.000 1.181 1106 V HN 0.624 nan 8.190 nan 0.000 0.449 1107 G N 0.925 109.766 108.800 0.068 0.000 2.249 1107 G HA2 -0.250 3.711 3.960 0.002 0.000 0.273 1107 G HA3 -0.250 3.711 3.960 0.002 0.000 0.273 1107 G C 0.127 175.050 174.900 0.038 0.000 1.036 1107 G CA 0.834 45.968 45.100 0.058 0.000 0.824 1107 G HN 1.109 nan 8.290 nan 0.000 0.504 1108 R N -0.594 119.921 120.500 0.025 0.000 2.603 1108 R HA 0.351 4.693 4.340 0.002 0.000 0.280 1108 R C -0.232 176.069 176.300 0.003 0.000 1.185 1108 R CA -0.392 55.717 56.100 0.015 0.000 1.039 1108 R CB 0.769 31.080 30.300 0.019 0.000 1.247 1108 R HN 0.592 nan 8.270 nan 0.000 0.413 1109 N N 2.116 120.816 118.700 0.001 0.000 2.501 1109 N HA -0.263 4.478 4.740 0.002 0.000 0.291 1109 N C 0.011 175.512 175.510 -0.013 0.000 1.304 1109 N CA 1.000 54.047 53.050 -0.006 0.000 0.686 1109 N CB -0.495 37.987 38.487 -0.008 0.000 0.924 1109 N HN 0.985 nan 8.380 nan 0.000 0.533 1110 E N -1.520 118.672 120.200 -0.013 0.000 4.067 1110 E HA -0.251 4.100 4.350 0.002 0.000 0.346 1110 E C -0.884 175.700 176.600 -0.026 0.000 0.613 1110 E CA 1.914 58.303 56.400 -0.020 0.000 1.252 1110 E CB -1.014 28.670 29.700 -0.026 0.000 1.731 1110 E HN 0.706 nan 8.360 nan 0.000 0.406 1111 V N 2.563 122.462 119.914 -0.024 0.000 2.239 1111 V HA 0.408 4.529 4.120 0.002 0.000 0.267 1111 V C -1.910 174.180 176.094 -0.007 0.000 1.056 1111 V CA -0.731 61.550 62.300 -0.032 0.000 0.830 1111 V CB 0.713 32.506 31.823 -0.049 0.000 1.090 1111 V HN 0.139 nan 8.190 nan 0.000 0.459 1112 P HA 0.296 nan 4.420 nan 0.000 0.275 1112 P C -2.595 174.734 177.300 0.048 0.000 1.266 1112 P CA -1.664 61.451 63.100 0.025 0.000 0.793 1112 P CB 0.145 31.857 31.700 0.020 0.000 1.074 1113 P HA -0.017 nan 4.420 nan 0.000 0.267 1113 P C -0.083 177.297 177.300 0.134 0.000 1.200 1113 P CA 0.220 63.399 63.100 0.131 0.000 0.772 1113 P CB 0.242 32.015 31.700 0.121 0.000 0.855 1114 V N 4.997 125.036 119.914 0.209 0.000 2.540 1114 V HA 0.033 4.154 4.120 0.002 0.000 0.297 1114 V C 1.231 177.443 176.094 0.197 0.000 1.024 1114 V CA 0.580 62.994 62.300 0.190 0.000 1.105 1114 V CB -0.694 31.293 31.823 0.273 0.000 0.938 1114 V HN 0.546 nan 8.190 nan 0.000 0.482 1115 R N 4.461 125.043 120.500 0.138 0.000 2.795 1115 R HA 0.746 5.087 4.340 0.002 0.000 0.275 1115 R C -1.149 175.250 176.300 0.164 0.000 0.981 1115 R CA -0.607 55.549 56.100 0.094 0.000 0.917 1115 R CB 2.461 32.775 30.300 0.023 0.000 1.202 1115 R HN 0.659 nan 8.270 nan 0.000 0.469 1116 F N -1.401 118.609 119.950 0.100 0.000 2.599 1116 F HA 0.630 5.158 4.527 0.002 0.000 0.311 1116 F C -0.837 175.019 175.800 0.092 0.000 1.076 1116 F CA -1.371 56.691 58.000 0.103 0.000 0.937 1116 F CB 1.450 40.559 39.000 0.181 0.000 1.282 1116 F HN 0.179 nan 8.300 nan 0.000 0.460 1117 R N 1.699 122.432 120.500 0.388 0.000 2.346 1117 R HA 0.620 4.961 4.340 0.002 0.000 0.311 1117 R C -1.487 175.062 176.300 0.415 0.000 0.983 1117 R CA -0.736 55.521 56.100 0.262 0.000 0.880 1117 R CB 1.581 31.975 30.300 0.157 0.000 1.100 1117 R HN 0.918 nan 8.270 nan 0.000 0.453 1118 C N 2.281 121.785 119.300 0.339 0.000 2.408 1118 C HA 0.791 5.252 4.460 0.002 0.000 0.321 1118 C C 0.162 175.275 174.990 0.206 0.000 1.245 1118 C CA -0.228 58.988 59.018 0.330 0.000 1.523 1118 C CB 0.651 28.650 27.740 0.432 0.000 2.178 1118 C HN 0.965 nan 8.230 nan 0.000 0.488 1119 G N 5.323 114.247 108.800 0.207 0.000 2.495 1119 G HA2 0.789 4.750 3.960 0.002 0.000 0.318 1119 G HA3 0.789 4.750 3.960 0.002 0.000 0.318 1119 G C -1.414 173.597 174.900 0.184 0.000 1.257 1119 G CA -0.430 44.771 45.100 0.168 0.000 0.962 1119 G HN 0.834 nan 8.290 nan 0.000 0.483 1120 I N 1.208 121.866 120.570 0.146 0.000 2.571 1120 I HA 0.335 4.506 4.170 0.002 0.000 0.289 1120 I C -0.997 175.224 176.117 0.174 0.000 1.115 1120 I CA -0.770 60.606 61.300 0.127 0.000 1.045 1120 I CB 2.593 40.615 38.000 0.037 0.000 1.238 1120 I HN 0.649 nan 8.210 nan 0.000 0.424 1121 H N 5.045 124.155 119.070 0.067 0.000 2.928 1121 H HA 0.546 5.103 4.556 0.002 0.000 0.371 1121 H C -1.568 173.789 175.328 0.048 0.000 1.186 1121 H CA -0.485 55.599 56.048 0.059 0.000 1.134 1121 H CB 2.269 32.073 29.762 0.069 0.000 1.824 1121 H HN 0.572 nan 8.280 nan 0.000 0.554 1122 Q N 2.913 122.252 119.800 -0.768 0.000 2.304 1122 Q HA 0.611 4.952 4.340 0.002 0.000 0.270 1122 Q C -1.421 174.194 176.000 -0.641 0.000 1.035 1122 Q CA -0.534 54.973 55.803 -0.494 0.000 0.781 1122 Q CB 1.739 30.332 28.738 -0.242 0.000 1.261 1122 Q HN 1.004 nan 8.270 nan 0.000 0.444 1123 G N 2.288 110.909 108.800 -0.298 0.000 2.495 1123 G HA2 0.328 4.289 3.960 0.002 0.000 0.294 1123 G HA3 0.328 4.289 3.960 0.002 0.000 0.294 1123 G C -1.195 173.701 174.900 -0.007 0.000 1.397 1123 G CA -0.900 44.135 45.100 -0.108 0.000 0.790 1123 G HN 0.441 nan 8.290 nan 0.000 0.486 1124 M N 0.501 120.121 119.600 0.033 0.000 2.245 1124 M HA 0.602 5.083 4.480 0.002 0.000 0.344 1124 M C 0.409 176.737 176.300 0.048 0.000 1.170 1124 M CA -0.167 55.156 55.300 0.039 0.000 1.135 1124 M CB 0.427 33.052 32.600 0.043 0.000 1.574 1124 M HN 1.325 nan 8.290 nan 0.000 0.452 1125 A N 2.681 125.527 122.820 0.043 0.000 2.555 1125 A HA 0.577 4.899 4.320 0.002 0.000 0.297 1125 A C -1.087 176.526 177.584 0.048 0.000 1.060 1125 A CA -0.790 51.272 52.037 0.040 0.000 0.710 1125 A CB 1.033 20.055 19.000 0.037 0.000 1.282 1125 A HN 0.483 nan 8.150 nan 0.000 0.399 1126 V N 2.480 122.432 119.914 0.063 0.000 2.439 1126 V HA 0.363 4.484 4.120 0.002 0.000 0.271 1126 V C 0.195 176.390 176.094 0.168 0.000 1.040 1126 V CA -0.035 62.341 62.300 0.127 0.000 1.002 1126 V CB 0.576 32.520 31.823 0.201 0.000 1.000 1126 V HN 0.621 nan 8.190 nan 0.000 0.477 1127 V N 4.334 124.311 119.914 0.105 0.000 2.667 1127 V HA 1.058 5.179 4.120 0.002 0.000 0.308 1127 V C 0.626 176.693 176.094 -0.044 0.000 1.048 1127 V CA 0.427 62.729 62.300 0.002 0.000 0.928 1127 V CB 1.339 33.126 31.823 -0.061 0.000 1.004 1127 V HN 1.157 nan 8.190 nan 0.000 0.444 1128 G N 2.176 110.827 108.800 -0.249 0.000 2.356 1128 G HA2 0.179 4.141 3.960 0.002 0.000 0.266 1128 G HA3 0.179 4.141 3.960 0.002 0.000 0.266 1128 G C -1.836 172.952 174.900 -0.187 0.000 1.312 1128 G CA -0.995 44.014 45.100 -0.150 0.000 0.922 1128 G HN 0.594 nan 8.290 nan 0.000 0.480 1129 L N 1.028 122.132 121.223 -0.198 0.000 2.255 1129 L HA 0.608 4.950 4.340 0.002 0.000 0.289 1129 L C -0.844 175.832 176.870 -0.322 0.000 1.046 1129 L CA -0.421 54.354 54.840 -0.108 0.000 0.816 1129 L CB 0.591 42.640 42.059 -0.016 0.000 1.197 1129 L HN 0.330 nan 8.230 nan 0.000 0.427 1130 F N 1.763 121.707 119.950 -0.011 0.000 2.480 1130 F HA 0.846 5.374 4.527 0.002 0.000 0.329 1130 F C 0.884 176.684 175.800 -0.000 0.000 1.091 1130 F CA -0.151 57.841 58.000 -0.014 0.000 0.972 1130 F CB 2.067 41.046 39.000 -0.034 0.000 1.150 1130 F HN 0.549 nan 8.300 nan 0.000 0.467 1131 G N 0.807 109.715 108.800 0.180 0.000 2.291 1131 G HA2 0.302 4.263 3.960 0.002 0.000 0.249 1131 G HA3 0.302 4.263 3.960 0.002 0.000 0.249 1131 G C -1.191 173.749 174.900 0.066 0.000 1.340 1131 G CA -0.405 44.759 45.100 0.108 0.000 1.017 1131 G HN 0.900 nan 8.290 nan 0.000 0.470 1132 S N -1.151 114.578 115.700 0.047 0.000 2.768 1132 S HA 0.574 5.045 4.470 0.002 0.000 0.300 1132 S C 0.825 175.439 174.600 0.022 0.000 1.122 1132 S CA 0.042 58.262 58.200 0.032 0.000 0.995 1132 S CB 1.723 64.940 63.200 0.029 0.000 1.195 1132 S HN 0.738 nan 8.310 nan 0.000 0.547 1133 Q N -0.178 119.632 119.800 0.016 0.000 2.482 1133 Q HA 0.045 4.386 4.340 0.002 0.000 0.209 1133 Q C 0.635 176.642 176.000 0.012 0.000 0.961 1133 Q CA 0.758 56.567 55.803 0.010 0.000 0.945 1133 Q CB -0.072 28.671 28.738 0.007 0.000 1.012 1133 Q HN 0.655 nan 8.270 nan 0.000 0.515 1134 E N 0.299 120.509 120.200 0.017 0.000 2.110 1134 E HA 0.047 4.399 4.350 0.002 0.000 0.194 1134 E C 0.285 176.898 176.600 0.021 0.000 0.944 1134 E CA 0.353 56.764 56.400 0.017 0.000 0.899 1134 E CB 0.305 30.015 29.700 0.017 0.000 0.907 1134 E HN -0.127 nan 8.360 nan 0.000 0.473 1135 R N 1.213 121.729 120.500 0.027 0.000 2.310 1135 R HA 0.502 4.843 4.340 0.002 0.000 0.324 1135 R C -1.370 174.955 176.300 0.043 0.000 0.955 1135 R CA -0.431 55.689 56.100 0.033 0.000 0.830 1135 R CB 0.865 31.185 30.300 0.034 0.000 1.154 1135 R HN 0.194 nan 8.270 nan 0.000 0.458 1136 S N 2.279 118.007 115.700 0.046 0.000 2.564 1136 S HA 0.728 5.199 4.470 0.002 0.000 0.274 1136 S C -1.366 173.279 174.600 0.074 0.000 1.124 1136 S CA -0.969 57.267 58.200 0.061 0.000 0.869 1136 S CB 2.207 65.434 63.200 0.045 0.000 1.105 1136 S HN 0.525 nan 8.310 nan 0.000 0.472 1137 D N 0.165 120.627 120.400 0.103 0.000 2.602 1137 D HA 0.367 5.008 4.640 0.002 0.000 0.236 1137 D C -1.681 174.728 176.300 0.182 0.000 1.209 1137 D CA -0.420 53.655 54.000 0.125 0.000 0.831 1137 D CB 1.717 42.575 40.800 0.097 0.000 1.478 1137 D HN 0.501 nan 8.370 nan 0.000 0.438 1138 F N 1.363 121.338 119.950 0.042 0.000 2.420 1138 F HA 0.448 4.976 4.527 0.001 0.000 0.352 1138 F C 0.268 176.112 175.800 0.073 0.000 1.108 1138 F CA 0.605 58.637 58.000 0.053 0.000 1.162 1138 F CB 1.016 40.020 39.000 0.007 0.000 1.118 1138 F HN 0.153 nan 8.300 nan 0.000 0.510 1139 T N 3.766 118.035 114.554 -0.475 0.000 2.693 1139 T HA 0.739 5.090 4.350 0.002 0.000 0.304 1139 T C -1.810 172.687 174.700 -0.337 0.000 1.471 1139 T CA -0.326 61.580 62.100 -0.323 0.000 0.993 1139 T CB 0.867 69.672 68.868 -0.105 0.000 1.554 1139 T HN 0.886 nan 8.240 nan 0.000 0.496 1140 A N 1.596 124.291 122.820 -0.207 0.000 2.350 1140 A HA 0.883 5.204 4.320 0.002 0.000 0.324 1140 A C -0.982 176.512 177.584 -0.150 0.000 1.118 1140 A CA -0.638 51.319 52.037 -0.133 0.000 0.783 1140 A CB 0.560 19.517 19.000 -0.072 0.000 1.236 1140 A HN 0.765 nan 8.150 nan 0.000 0.457 1141 I N 1.101 121.574 120.570 -0.162 0.000 2.582 1141 I HA 0.713 4.884 4.170 0.002 0.000 0.292 1141 I C 0.423 176.481 176.117 -0.099 0.000 1.066 1141 I CA -0.024 61.144 61.300 -0.219 0.000 1.053 1141 I CB 2.543 40.227 38.000 -0.526 0.000 1.241 1141 I HN 1.138 nan 8.210 nan 0.000 0.421 1142 G N 5.360 114.117 108.800 -0.073 0.000 2.361 1142 G HA2 0.002 3.963 3.960 0.002 0.000 0.331 1142 G HA3 0.002 3.963 3.960 0.002 0.000 0.331 1142 G C -2.878 172.019 174.900 -0.004 0.000 1.324 1142 G CA -0.815 44.269 45.100 -0.028 0.000 0.984 1142 G HN 0.359 nan 8.290 nan 0.000 0.586 1143 P HA -0.061 nan 4.420 nan 0.000 0.216 1143 P C 2.165 179.483 177.300 0.030 0.000 1.153 1143 P CA 2.180 65.283 63.100 0.004 0.000 0.858 1143 P CB 0.056 31.762 31.700 0.010 0.000 0.789 1144 S N -0.713 115.046 115.700 0.100 0.000 2.365 1144 S HA -0.150 4.321 4.470 0.002 0.000 0.225 1144 S C 1.969 176.697 174.600 0.215 0.000 1.039 1144 S CA 1.560 59.901 58.200 0.236 0.000 1.033 1144 S CB -1.283 62.052 63.200 0.225 0.000 0.887 1144 S HN -0.029 nan 8.310 nan 0.000 0.447 1145 V N 2.555 122.553 119.914 0.141 0.000 2.332 1145 V HA -0.222 3.899 4.120 0.002 0.000 0.248 1145 V C 2.044 178.182 176.094 0.072 0.000 1.055 1145 V CA 1.910 64.318 62.300 0.180 0.000 1.038 1145 V CB -1.096 30.810 31.823 0.139 0.000 0.651 1145 V HN 0.385 nan 8.190 nan 0.000 0.450 1146 N N 0.577 119.265 118.700 -0.019 0.000 2.025 1146 N HA -0.142 4.599 4.740 0.002 0.000 0.194 1146 N C 1.719 177.140 175.510 -0.148 0.000 1.044 1146 N CA 1.823 54.807 53.050 -0.109 0.000 0.851 1146 N CB -0.521 37.913 38.487 -0.087 0.000 1.036 1146 N HN 0.429 nan 8.380 nan 0.000 0.422 1147 I N 0.648 121.135 120.570 -0.137 0.000 2.248 1147 I HA -0.316 3.855 4.170 0.002 0.000 0.248 1147 I C 2.217 178.243 176.117 -0.151 0.000 1.107 1147 I CA 1.237 62.407 61.300 -0.217 0.000 1.373 1147 I CB -0.419 37.301 38.000 -0.467 0.000 1.055 1147 I HN 0.155 nan 8.210 nan 0.000 0.418 1148 A N 0.775 123.582 122.820 -0.023 0.000 1.877 1148 A HA -0.153 4.168 4.320 0.002 0.000 0.216 1148 A C 2.583 180.121 177.584 -0.077 0.000 1.186 1148 A CA 1.910 54.020 52.037 0.123 0.000 0.620 1148 A CB -0.893 18.341 19.000 0.391 0.000 0.822 1148 A HN 0.430 nan 8.150 nan 0.000 0.443 1149 A N -0.604 121.925 122.820 -0.485 0.000 1.877 1149 A HA -0.159 4.162 4.320 0.002 0.000 0.216 1149 A C 2.204 179.569 177.584 -0.364 0.000 1.186 1149 A CA 1.516 53.029 52.037 -0.873 0.000 0.620 1149 A CB -0.448 17.908 19.000 -1.073 0.000 0.822 1149 A HN 0.385 nan 8.150 nan 0.000 0.443 1150 R N -0.536 119.816 120.500 -0.247 0.000 2.148 1150 R HA 0.061 4.402 4.340 0.002 0.000 0.227 1150 R C 1.992 178.231 176.300 -0.101 0.000 1.103 1150 R CA 0.727 56.734 56.100 -0.155 0.000 0.983 1150 R CB -0.809 29.407 30.300 -0.140 0.000 0.874 1150 R HN 0.589 nan 8.270 nan 0.000 0.451 1151 L N 0.837 122.010 121.223 -0.083 0.000 2.056 1151 L HA -0.171 4.170 4.340 0.002 0.000 0.207 1151 L C 2.858 179.729 176.870 0.002 0.000 1.078 1151 L CA 1.250 56.072 54.840 -0.030 0.000 0.749 1151 L CB -0.466 41.597 42.059 0.006 0.000 0.901 1151 L HN 0.178 nan 8.230 nan 0.000 0.433 1152 Q N 0.860 120.668 119.800 0.012 0.000 2.084 1152 Q HA -0.244 4.097 4.340 0.002 0.000 0.202 1152 Q C 1.739 177.760 176.000 0.036 0.000 0.978 1152 Q CA 1.815 57.655 55.803 0.061 0.000 0.844 1152 Q CB -0.051 28.752 28.738 0.107 0.000 0.898 1152 Q HN 0.594 nan 8.270 nan 0.000 0.426 1153 E N -0.301 119.891 120.200 -0.013 0.000 2.347 1153 E HA -0.066 4.285 4.350 0.002 0.000 0.196 1153 E C 1.500 178.095 176.600 -0.009 0.000 1.008 1153 E CA 0.689 57.082 56.400 -0.012 0.000 0.852 1153 E CB 0.064 29.737 29.700 -0.044 0.000 0.783 1153 E HN 0.429 nan 8.360 nan 0.000 0.505 1154 A N 0.969 123.781 122.820 -0.014 0.000 2.220 1154 A HA 0.047 4.368 4.320 0.002 0.000 0.211 1154 A C 1.315 178.899 177.584 -0.000 0.000 1.176 1154 A CA 0.112 52.140 52.037 -0.014 0.000 0.834 1154 A CB 0.373 19.355 19.000 -0.030 0.000 0.868 1154 A HN 0.095 nan 8.150 nan 0.000 0.488 1155 T N 0.434 114.997 114.554 0.015 0.000 2.913 1155 T HA 0.536 4.887 4.350 0.002 0.000 0.287 1155 T C 0.493 175.203 174.700 0.016 0.000 1.008 1155 T CA 0.066 62.178 62.100 0.020 0.000 1.067 1155 T CB 0.655 69.544 68.868 0.036 0.000 0.996 1155 T HN 0.562 nan 8.240 nan 0.000 0.513 1156 A N 5.182 128.007 122.820 0.007 0.000 2.448 1156 A HA 0.462 4.783 4.320 0.002 0.000 0.239 1156 A C -2.145 175.433 177.584 -0.010 0.000 1.080 1156 A CA -1.155 50.882 52.037 -0.001 0.000 0.779 1156 A CB -0.361 18.635 19.000 -0.006 0.000 1.026 1156 A HN 0.719 nan 8.150 nan 0.000 0.499 1157 P HA 0.046 nan 4.420 nan 0.000 0.268 1157 P C -0.300 176.945 177.300 -0.091 0.000 1.204 1157 P CA 0.219 63.300 63.100 -0.032 0.000 0.768 1157 P CB 0.173 31.866 31.700 -0.012 0.000 0.842 1158 N N -0.576 118.006 118.700 -0.197 0.000 2.776 1158 N HA -0.121 4.620 4.740 0.002 0.000 0.249 1158 N C -0.521 174.854 175.510 -0.224 0.000 1.111 1158 N CA 0.499 53.353 53.050 -0.327 0.000 0.711 1158 N CB -1.056 37.303 38.487 -0.214 0.000 1.065 1158 N HN 0.699 nan 8.380 nan 0.000 0.556 1159 S N -0.286 115.325 115.700 -0.148 0.000 2.568 1159 S HA 0.782 5.253 4.470 0.002 0.000 0.293 1159 S C -0.456 174.138 174.600 -0.010 0.000 1.089 1159 S CA -0.876 57.286 58.200 -0.064 0.000 0.945 1159 S CB 2.436 65.619 63.200 -0.028 0.000 1.077 1159 S HN 0.221 nan 8.310 nan 0.000 0.485 1160 I N 2.243 122.826 120.570 0.021 0.000 2.355 1160 I HA 0.404 4.575 4.170 0.002 0.000 0.288 1160 I C -0.333 175.818 176.117 0.056 0.000 0.999 1160 I CA -0.367 60.972 61.300 0.064 0.000 1.163 1160 I CB 1.494 39.534 38.000 0.066 0.000 1.316 1160 I HN 0.602 nan 8.210 nan 0.000 0.454 1161 M N 8.385 128.027 119.600 0.069 0.000 2.311 1161 M HA 0.689 5.170 4.480 0.002 0.000 0.325 1161 M C -1.117 175.227 176.300 0.073 0.000 1.061 1161 M CA -0.660 54.677 55.300 0.060 0.000 0.957 1161 M CB 1.824 34.454 32.600 0.050 0.000 1.646 1161 M HN 0.464 nan 8.290 nan 0.000 0.434 1162 V N 1.394 121.352 119.914 0.073 0.000 3.102 1162 V HA 0.815 4.936 4.120 0.002 0.000 0.312 1162 V C -0.184 175.974 176.094 0.106 0.000 1.135 1162 V CA -0.706 61.650 62.300 0.093 0.000 1.022 1162 V CB 1.451 33.322 31.823 0.080 0.000 1.056 1162 V HN 0.956 nan 8.190 nan 0.000 0.436 1163 S N 1.747 117.542 115.700 0.159 0.000 2.634 1163 S HA 0.612 5.083 4.470 0.002 0.000 0.261 1163 S C 1.380 176.072 174.600 0.154 0.000 1.271 1163 S CA 0.058 58.365 58.200 0.177 0.000 0.985 1163 S CB 1.128 64.544 63.200 0.360 0.000 0.968 1163 S HN 1.959 nan 8.310 nan 0.000 0.568 1164 A N 0.687 123.592 122.820 0.141 0.000 1.972 1164 A HA -0.060 4.261 4.320 0.002 0.000 0.219 1164 A C 2.078 179.731 177.584 0.115 0.000 1.169 1164 A CA 1.787 53.892 52.037 0.112 0.000 0.635 1164 A CB -0.960 18.101 19.000 0.101 0.000 0.810 1164 A HN 0.890 nan 8.150 nan 0.000 0.446 1165 M N -0.178 119.512 119.600 0.149 0.000 2.080 1165 M HA -0.101 4.380 4.480 0.002 0.000 0.260 1165 M C 1.883 178.295 176.300 0.186 0.000 1.068 1165 M CA 1.947 57.333 55.300 0.143 0.000 1.109 1165 M CB -0.575 32.100 32.600 0.125 0.000 1.342 1165 M HN 0.103 nan 8.290 nan 0.000 0.405 1166 V N 0.535 120.544 119.914 0.158 0.000 2.358 1166 V HA -0.205 3.917 4.120 0.002 0.000 0.246 1166 V C 2.459 178.677 176.094 0.207 0.000 1.047 1166 V CA 1.777 64.172 62.300 0.159 0.000 1.035 1166 V CB -1.567 30.307 31.823 0.084 0.000 0.658 1166 V HN 0.654 nan 8.190 nan 0.000 0.452 1167 A N -0.963 121.940 122.820 0.138 0.000 2.225 1167 A HA -0.231 4.090 4.320 0.002 0.000 0.215 1167 A C 1.999 179.626 177.584 0.072 0.000 1.164 1167 A CA 1.345 53.442 52.037 0.100 0.000 0.710 1167 A CB -0.487 18.555 19.000 0.071 0.000 0.780 1167 A HN 0.523 nan 8.150 nan 0.000 0.473 1168 Q N -1.603 118.238 119.800 0.069 0.000 2.436 1168 Q HA -0.044 4.298 4.340 0.002 0.000 0.209 1168 Q C 0.024 175.821 176.000 -0.338 0.000 0.965 1168 Q CA 1.187 56.900 55.803 -0.151 0.000 0.910 1168 Q CB -0.282 28.303 28.738 -0.256 0.000 0.980 1168 Q HN 0.830 nan 8.270 nan 0.000 0.491 1169 Y N -2.253 118.048 120.300 0.001 0.000 2.641 1169 Y HA 0.345 4.895 4.550 0.001 0.000 0.248 1169 Y C -0.357 175.542 175.900 -0.002 0.000 1.170 1169 Y CA -0.671 57.428 58.100 -0.002 0.000 1.201 1169 Y CB 0.859 39.315 38.460 -0.007 0.000 1.232 1169 Y HN -0.279 nan 8.280 nan 0.000 0.537 1170 V N 2.051 122.034 119.914 0.115 0.000 2.483 1170 V HA 0.385 4.506 4.120 0.002 0.000 0.295 1170 V C -2.255 173.863 176.094 0.039 0.000 1.035 1170 V CA -2.520 59.824 62.300 0.073 0.000 0.896 1170 V CB 1.627 33.489 31.823 0.064 0.000 0.986 1170 V HN -0.037 nan 8.190 nan 0.000 0.447 1171 P HA 0.086 nan 4.420 nan 0.000 0.262 1171 P C 0.558 177.867 177.300 0.015 0.000 1.199 1171 P CA 0.057 63.169 63.100 0.020 0.000 0.763 1171 P CB 0.369 32.081 31.700 0.020 0.000 0.790 1172 D N 2.920 123.326 120.400 0.009 0.000 2.254 1172 D HA -0.231 4.411 4.640 0.002 0.000 0.201 1172 D C 1.455 177.760 176.300 0.009 0.000 0.998 1172 D CA 1.374 55.379 54.000 0.007 0.000 0.885 1172 D CB 0.115 40.915 40.800 0.001 0.000 0.915 1172 D HN 0.666 nan 8.370 nan 0.000 0.460 1173 E N 0.815 121.021 120.200 0.009 0.000 2.216 1173 E HA -0.101 4.250 4.350 0.002 0.000 0.192 1173 E C 1.145 177.752 176.600 0.012 0.000 0.988 1173 E CA 0.542 56.947 56.400 0.009 0.000 0.834 1173 E CB -0.309 29.395 29.700 0.008 0.000 0.772 1173 E HN 0.297 nan 8.360 nan 0.000 0.479 1174 E N 0.753 120.962 120.200 0.015 0.000 2.494 1174 E HA 0.067 4.418 4.350 0.002 0.000 0.193 1174 E C 0.003 176.614 176.600 0.019 0.000 1.074 1174 E CA -0.048 56.362 56.400 0.017 0.000 0.867 1174 E CB 0.314 30.026 29.700 0.020 0.000 0.924 1174 E HN 0.276 nan 8.360 nan 0.000 0.502 1175 I N 1.831 122.412 120.570 0.018 0.000 2.291 1175 I HA 0.116 4.288 4.170 0.002 0.000 0.290 1175 I C 1.278 177.405 176.117 0.017 0.000 1.050 1175 I CA -0.092 61.221 61.300 0.021 0.000 1.245 1175 I CB 0.714 38.727 38.000 0.021 0.000 1.405 1175 I HN 0.046 nan 8.210 nan 0.000 0.478 1176 I N 4.558 125.138 120.570 0.017 0.000 2.500 1176 I HA -0.069 4.102 4.170 0.002 0.000 0.252 1176 I C 0.974 177.100 176.117 0.015 0.000 1.142 1176 I CA 0.878 62.187 61.300 0.014 0.000 1.451 1176 I CB 0.087 38.093 38.000 0.011 0.000 1.093 1176 I HN 0.512 nan 8.210 nan 0.000 0.430 1177 K N 0.700 121.112 120.400 0.020 0.000 2.557 1177 K HA 0.435 4.757 4.320 0.002 0.000 0.261 1177 K C -1.167 175.451 176.600 0.031 0.000 0.932 1177 K CA -0.620 55.680 56.287 0.023 0.000 0.829 1177 K CB 1.715 34.228 32.500 0.021 0.000 1.358 1177 K HN -0.122 nan 8.250 nan 0.000 0.430 1178 R N 2.875 123.395 120.500 0.032 0.000 2.310 1178 R HA 0.330 4.671 4.340 0.002 0.000 0.324 1178 R C -0.846 175.488 176.300 0.057 0.000 0.955 1178 R CA -0.651 55.474 56.100 0.042 0.000 0.830 1178 R CB 1.706 32.024 30.300 0.030 0.000 1.154 1178 R HN 0.625 nan 8.270 nan 0.000 0.458 1179 E N 1.569 121.817 120.200 0.081 0.000 2.410 1179 E HA 0.377 4.728 4.350 0.002 0.000 0.269 1179 E C -1.423 175.301 176.600 0.206 0.000 0.937 1179 E CA -0.949 55.518 56.400 0.111 0.000 0.793 1179 E CB 2.037 31.782 29.700 0.074 0.000 1.314 1179 E HN 0.235 nan 8.360 nan 0.000 0.447 1180 F N 2.202 122.152 119.950 0.001 0.000 2.676 1180 F HA 0.404 4.932 4.527 0.002 0.000 0.371 1180 F C -1.597 174.200 175.800 -0.004 0.000 1.141 1180 F CA -0.540 57.459 58.000 -0.001 0.000 1.133 1180 F CB 0.186 39.185 39.000 -0.001 0.000 1.376 1180 F HN 0.249 nan 8.300 nan 0.000 0.491 1181 L N 2.733 123.858 121.223 -0.164 0.000 2.313 1181 L HA 0.528 4.869 4.340 0.002 0.000 0.268 1181 L C -0.045 176.665 176.870 -0.266 0.000 1.010 1181 L CA -1.135 53.598 54.840 -0.178 0.000 0.814 1181 L CB 1.891 43.902 42.059 -0.079 0.000 1.304 1181 L HN 0.404 nan 8.230 nan 0.000 0.441 1182 E N 1.604 121.689 120.200 -0.192 0.000 2.301 1182 E HA 0.470 4.821 4.350 0.002 0.000 0.275 1182 E C -1.593 174.929 176.600 -0.129 0.000 1.030 1182 E CA -0.532 55.764 56.400 -0.174 0.000 0.852 1182 E CB 1.135 30.758 29.700 -0.128 0.000 1.060 1182 E HN 0.438 nan 8.360 nan 0.000 0.401 1183 L N 4.378 125.524 121.223 -0.127 0.000 2.342 1183 L HA 0.343 4.684 4.340 0.002 0.000 0.276 1183 L C 0.136 176.949 176.870 -0.095 0.000 0.997 1183 L CA -1.208 53.568 54.840 -0.107 0.000 0.838 1183 L CB 1.515 43.504 42.059 -0.118 0.000 1.224 1183 L HN 0.506 nan 8.230 nan 0.000 0.416 1184 K N 1.932 122.283 120.400 -0.081 0.000 2.550 1184 K HA 0.026 4.347 4.320 0.002 0.000 0.280 1184 K C 1.143 177.697 176.600 -0.075 0.000 0.987 1184 K CA 1.474 57.718 56.287 -0.071 0.000 1.048 1184 K CB 0.550 33.013 32.500 -0.061 0.000 0.879 1184 K HN 0.890 nan 8.250 nan 0.000 0.491 1185 G N 3.021 111.781 108.800 -0.066 0.000 2.225 1185 G HA2 -0.208 3.753 3.960 0.002 0.000 0.254 1185 G HA3 -0.208 3.753 3.960 0.002 0.000 0.254 1185 G C 0.102 174.962 174.900 -0.066 0.000 0.988 1185 G CA 0.177 45.239 45.100 -0.064 0.000 0.625 1185 G HN 0.473 nan 8.290 nan 0.000 0.527 1186 I N 2.051 122.575 120.570 -0.076 0.000 2.362 1186 I HA 0.352 4.523 4.170 0.002 0.000 0.289 1186 I C 0.690 176.764 176.117 -0.072 0.000 0.994 1186 I CA -1.158 60.096 61.300 -0.077 0.000 1.158 1186 I CB 1.224 39.165 38.000 -0.098 0.000 1.315 1186 I HN -0.088 nan 8.210 nan 0.000 0.451 1187 D N 4.077 124.444 120.400 -0.056 0.000 2.095 1187 D HA -0.110 4.531 4.640 0.002 0.000 0.192 1187 D C 0.617 176.882 176.300 -0.057 0.000 0.990 1187 D CA 1.386 55.358 54.000 -0.048 0.000 0.836 1187 D CB 0.261 41.042 40.800 -0.031 0.000 0.979 1187 D HN 0.508 nan 8.370 nan 0.000 0.447 1188 E N 1.579 121.749 120.200 -0.049 0.000 2.398 1188 E HA 0.158 4.509 4.350 0.002 0.000 0.263 1188 E C -2.064 174.462 176.600 -0.123 0.000 1.046 1188 E CA -1.154 55.215 56.400 -0.051 0.000 0.908 1188 E CB 0.291 29.986 29.700 -0.009 0.000 0.963 1188 E HN 0.070 nan 8.360 nan 0.000 0.431 1189 P HA 0.085 nan 4.420 nan 0.000 0.272 1189 P C -0.851 176.183 177.300 -0.444 0.000 1.240 1189 P CA -0.234 62.566 63.100 -0.498 0.000 0.791 1189 P CB 0.622 31.744 31.700 -0.963 0.000 0.978 1190 V N 1.881 121.513 119.914 -0.470 0.000 2.588 1190 V HA 0.332 4.453 4.120 0.002 0.000 0.304 1190 V C -0.013 176.089 176.094 0.014 0.000 1.042 1190 V CA -0.659 61.550 62.300 -0.150 0.000 0.877 1190 V CB 1.771 33.528 31.823 -0.110 0.000 0.996 1190 V HN 0.546 nan 8.190 nan 0.000 0.425 1191 M N 4.930 124.696 119.600 0.277 0.000 2.194 1191 M HA 0.389 4.870 4.480 0.002 0.000 0.347 1191 M C 0.184 176.581 176.300 0.161 0.000 1.439 1191 M CA 0.285 55.786 55.300 0.336 0.000 1.131 1191 M CB 0.615 33.371 32.600 0.259 0.000 1.733 1191 M HN 0.988 nan 8.290 nan 0.000 0.467 1192 T N 1.846 116.480 114.554 0.133 0.000 2.916 1192 T HA 0.758 5.109 4.350 0.002 0.000 0.292 1192 T C -0.960 173.787 174.700 0.078 0.000 1.064 1192 T CA -0.871 61.281 62.100 0.087 0.000 1.011 1192 T CB 1.554 70.455 68.868 0.054 0.000 1.152 1192 T HN 0.737 nan 8.240 nan 0.000 0.510 1193 C N 1.448 120.789 119.300 0.067 0.000 2.609 1193 C HA 0.712 5.174 4.460 0.002 0.000 0.313 1193 C C -0.237 174.781 174.990 0.048 0.000 1.175 1193 C CA -0.782 58.269 59.018 0.055 0.000 1.434 1193 C CB 1.498 29.271 27.740 0.054 0.000 2.005 1193 C HN 0.877 nan 8.230 nan 0.000 0.471 1194 V N 5.000 124.937 119.914 0.038 0.000 2.383 1194 V HA 0.370 4.491 4.120 0.002 0.000 0.275 1194 V C 0.107 176.219 176.094 0.029 0.000 1.036 1194 V CA -0.196 62.123 62.300 0.032 0.000 0.889 1194 V CB 0.751 32.589 31.823 0.024 0.000 0.985 1194 V HN 0.612 nan 8.190 nan 0.000 0.459 1195 I N 3.908 124.496 120.570 0.031 0.000 2.532 1195 I HA 0.246 4.417 4.170 0.002 0.000 0.292 1195 I C 0.632 176.761 176.117 0.020 0.000 1.014 1195 I CA -0.371 60.945 61.300 0.028 0.000 1.340 1195 I CB 0.813 38.832 38.000 0.032 0.000 1.422 1195 I HN 0.576 nan 8.210 nan 0.000 0.528 1196 N N 7.931 126.641 118.700 0.018 0.000 2.452 1196 N HA 0.091 4.832 4.740 0.002 0.000 0.266 1196 N C -1.713 173.804 175.510 0.013 0.000 1.175 1196 N CA -1.225 51.832 53.050 0.012 0.000 0.945 1196 N CB 1.373 39.867 38.487 0.012 0.000 1.063 1196 N HN 0.319 nan 8.380 nan 0.000 0.472 1197 P HA -0.059 nan 4.420 nan 0.000 0.236 1197 P C -0.752 176.556 177.300 0.014 0.000 1.172 1197 P CA 0.819 63.924 63.100 0.008 0.000 0.759 1197 P CB 0.224 31.918 31.700 -0.010 0.000 0.843 1198 N N -0.563 118.145 118.700 0.012 0.000 2.284 1198 N HA 0.290 5.031 4.740 0.002 0.000 0.289 1198 N C -0.539 174.979 175.510 0.013 0.000 1.179 1198 N CA -0.726 52.332 53.050 0.013 0.000 0.774 1198 N CB 1.862 40.355 38.487 0.009 0.000 1.548 1198 N HN -0.072 nan 8.380 nan 0.000 0.473 1199 M N 0.000 119.608 119.600 0.014 0.000 2.572 1199 M HA 0.000 4.481 4.480 0.002 0.000 0.227 1199 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1199 M CB 0.000 32.608 32.600 0.014 0.000 1.302 1199 M HN 0.000 nan 8.290 nan 0.000 0.411