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 1fwt_1_A DATA FIRST_RESID 1002 DATA SEQUENCE EKFLVIAGPC AIESEELLLK VGEEIKRLSE KFKEVEFVFK SSFDKANRSS DATA SEQUENCE IHSFRGHGLE YGVKALRKVK EEFGLKITTD IHESWQAEPV AEVADIIQIP DATA SEQUENCE AFLCRQTDLL LAAAKTGRAV NVKKGQFLAP WDTKNVVEKL KFGGAKEIYL DATA SEQUENCE TERGTTFGYN NLVVDFRSLP IMKQWAKVIY DATHSVQLPG GLGDKSGGMR DATA SEQUENCE EFIFPLIRAA VAVGCDGVFM ETHPEPEKAL SDASTQLPLS QLEGIIEAIL DATA SEQUENCE EIREVASKYY ETI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1002 E HA 0.000 nan 4.350 nan 0.000 0.291 1002 E C 0.000 176.673 176.600 0.122 0.000 1.382 1002 E CA 0.000 56.456 56.400 0.094 0.000 0.976 1002 E CB 0.000 29.755 29.700 0.092 0.000 0.812 1003 K N 2.689 123.155 120.400 0.109 0.000 2.383 1003 K HA 0.222 4.542 4.320 0.000 0.000 0.286 1003 K C -0.527 176.163 176.600 0.149 0.000 1.051 1003 K CA -0.244 56.117 56.287 0.123 0.000 0.974 1003 K CB 0.199 32.754 32.500 0.092 0.000 0.968 1003 K HN 0.474 nan 8.250 nan 0.000 0.475 1004 F N 5.011 124.962 119.950 0.003 0.000 2.484 1004 F HA 0.114 4.641 4.527 0.000 0.000 0.360 1004 F C -0.261 175.488 175.800 -0.085 0.000 1.101 1004 F CA -0.557 57.428 58.000 -0.024 0.000 1.251 1004 F CB 0.484 39.461 39.000 -0.039 0.000 1.132 1004 F HN 0.398 nan 8.300 nan 0.000 0.570 1005 L N 6.665 127.517 121.223 -0.618 0.000 2.289 1005 L HA 0.530 4.870 4.340 0.000 0.000 0.285 1005 L C -1.173 175.326 176.870 -0.619 0.000 1.049 1005 L CA -0.398 54.144 54.840 -0.497 0.000 0.804 1005 L CB 1.462 43.296 42.059 -0.376 0.000 1.195 1005 L HN 0.381 nan 8.230 nan 0.000 0.428 1006 V N 6.879 126.504 119.914 -0.482 0.000 2.376 1006 V HA 0.412 4.532 4.120 0.000 0.000 0.287 1006 V C -0.079 175.865 176.094 -0.250 0.000 1.015 1006 V CA -0.422 61.640 62.300 -0.397 0.000 0.834 1006 V CB 1.456 32.941 31.823 -0.564 0.000 1.001 1006 V HN 0.550 nan 8.190 nan 0.000 0.428 1007 I N 4.845 125.288 120.570 -0.211 0.000 2.304 1007 I HA 0.754 4.924 4.170 0.000 0.000 0.291 1007 I C 0.364 176.264 176.117 -0.361 0.000 1.018 1007 I CA 0.007 61.174 61.300 -0.220 0.000 1.260 1007 I CB 1.321 39.227 38.000 -0.156 0.000 1.390 1007 I HN 0.689 nan 8.210 nan 0.000 0.475 1008 A N 4.714 127.354 122.820 -0.301 0.000 2.572 1008 A HA 1.004 5.324 4.320 0.000 0.000 0.295 1008 A C -0.398 176.882 177.584 -0.506 0.000 1.072 1008 A CA -0.312 51.502 52.037 -0.372 0.000 0.691 1008 A CB 2.018 20.930 19.000 -0.148 0.000 1.291 1008 A HN 0.871 nan 8.150 nan 0.000 0.404 1009 G N 0.044 108.519 108.800 -0.542 0.000 2.337 1009 G HA2 0.522 4.482 3.960 0.000 0.000 0.298 1009 G HA3 0.522 4.482 3.960 0.000 0.000 0.298 1009 G C -3.564 171.082 174.900 -0.424 0.000 1.335 1009 G CA -0.310 44.353 45.100 -0.728 0.000 0.875 1009 G HN 0.701 nan 8.290 nan 0.000 0.579 1010 P HA 0.212 nan 4.420 nan 0.000 0.275 1010 P C 1.377 178.650 177.300 -0.045 0.000 1.227 1010 P CA 0.036 63.084 63.100 -0.087 0.000 0.781 1010 P CB 1.586 33.276 31.700 -0.017 0.000 0.906 1011 C N 3.402 122.717 119.300 0.024 0.000 2.376 1011 C HA -0.042 4.418 4.460 0.000 0.000 0.275 1011 C C 1.238 176.297 174.990 0.115 0.000 1.200 1011 C CA 1.776 60.837 59.018 0.072 0.000 1.756 1011 C CB -1.382 26.414 27.740 0.093 0.000 2.050 1011 C HN 0.707 nan 8.230 nan 0.000 0.460 1012 A N -0.717 122.202 122.820 0.164 0.000 2.380 1012 A HA 0.709 5.030 4.320 0.000 0.000 0.315 1012 A C -0.365 177.387 177.584 0.279 0.000 1.101 1012 A CA -0.613 51.568 52.037 0.240 0.000 0.771 1012 A CB 0.536 19.756 19.000 0.367 0.000 1.287 1012 A HN 0.426 nan 8.150 nan 0.000 0.436 1013 I N 2.289 123.065 120.570 0.344 0.000 2.366 1013 I HA 0.016 4.186 4.170 0.000 0.000 0.302 1013 I C 0.967 177.386 176.117 0.503 0.000 1.194 1013 I CA 0.300 61.838 61.300 0.396 0.000 1.667 1013 I CB -0.276 37.990 38.000 0.443 0.000 1.501 1013 I HN 0.870 nan 8.210 nan 0.000 0.776 1014 E N 2.541 122.949 120.200 0.347 0.000 2.153 1014 E HA -0.118 4.232 4.350 0.000 0.000 0.194 1014 E C 0.451 177.279 176.600 0.381 0.000 0.988 1014 E CA 0.861 57.413 56.400 0.254 0.000 0.811 1014 E CB 0.189 29.916 29.700 0.045 0.000 0.746 1014 E HN 0.739 nan 8.360 nan 0.000 0.466 1015 S N -1.887 114.016 115.700 0.339 0.000 2.622 1015 S HA 0.084 4.554 4.470 0.000 0.000 0.275 1015 S C 0.161 174.921 174.600 0.267 0.000 1.112 1015 S CA -0.849 57.534 58.200 0.305 0.000 0.837 1015 S CB 1.315 64.609 63.200 0.157 0.000 1.082 1015 S HN 0.085 nan 8.310 nan 0.000 0.456 1016 E N 0.761 121.102 120.200 0.236 0.000 2.153 1016 E HA -0.201 4.149 4.350 0.000 0.000 0.194 1016 E C 1.601 178.243 176.600 0.070 0.000 0.988 1016 E CA 1.539 57.984 56.400 0.075 0.000 0.811 1016 E CB -0.120 29.554 29.700 -0.043 0.000 0.746 1016 E HN 0.744 nan 8.360 nan 0.000 0.466 1017 E N 0.215 120.462 120.200 0.080 0.000 2.051 1017 E HA -0.229 4.121 4.350 0.000 0.000 0.192 1017 E C 2.195 178.826 176.600 0.051 0.000 0.991 1017 E CA 1.121 57.554 56.400 0.055 0.000 0.799 1017 E CB -0.157 29.571 29.700 0.047 0.000 0.748 1017 E HN 0.296 nan 8.360 nan 0.000 0.449 1018 L N 0.674 121.932 121.223 0.058 0.000 2.012 1018 L HA -0.181 4.159 4.340 0.000 0.000 0.210 1018 L C 2.161 179.069 176.870 0.063 0.000 1.073 1018 L CA 1.482 56.332 54.840 0.017 0.000 0.748 1018 L CB -0.592 41.470 42.059 0.006 0.000 0.891 1018 L HN 0.217 nan 8.230 nan 0.000 0.431 1019 L N -0.749 120.554 121.223 0.133 0.000 2.012 1019 L HA -0.228 4.112 4.340 0.000 0.000 0.210 1019 L C 2.464 179.375 176.870 0.069 0.000 1.073 1019 L CA 1.864 56.827 54.840 0.205 0.000 0.748 1019 L CB -0.925 41.230 42.059 0.160 0.000 0.891 1019 L HN 0.267 nan 8.230 nan 0.000 0.431 1020 L N -1.029 120.236 121.223 0.069 0.000 2.131 1020 L HA -0.233 4.107 4.340 0.000 0.000 0.210 1020 L C 2.563 179.489 176.870 0.094 0.000 1.092 1020 L CA 1.151 56.088 54.840 0.162 0.000 0.759 1020 L CB -0.525 41.618 42.059 0.141 0.000 0.903 1020 L HN 0.302 nan 8.230 nan 0.000 0.435 1021 K N 0.128 120.551 120.400 0.039 0.000 2.057 1021 K HA -0.128 4.192 4.320 0.000 0.000 0.206 1021 K C 1.988 178.556 176.600 -0.053 0.000 1.050 1021 K CA 1.228 57.511 56.287 -0.007 0.000 0.935 1021 K CB 0.122 32.611 32.500 -0.018 0.000 0.715 1021 K HN 0.072 nan 8.250 nan 0.000 0.439 1022 V N 0.461 120.372 119.914 -0.006 0.000 2.379 1022 V HA -0.106 4.014 4.120 0.000 0.000 0.245 1022 V C 2.382 178.471 176.094 -0.009 0.000 1.044 1022 V CA 1.967 64.285 62.300 0.030 0.000 1.036 1022 V CB -0.732 31.175 31.823 0.140 0.000 0.664 1022 V HN 0.578 nan 8.190 nan 0.000 0.453 1023 G N -0.412 108.329 108.800 -0.099 0.000 2.442 1023 G HA2 -0.324 3.636 3.960 0.000 0.000 0.219 1023 G HA3 -0.324 3.636 3.960 0.000 0.000 0.219 1023 G C 1.508 175.713 174.900 -1.158 0.000 1.141 1023 G CA 1.095 45.847 45.100 -0.579 0.000 0.763 1023 G HN 0.585 nan 8.290 nan 0.000 0.554 1024 E N 0.161 119.713 120.200 -1.080 0.000 2.058 1024 E HA -0.203 4.147 4.350 0.000 0.000 0.194 1024 E C 2.303 178.626 176.600 -0.462 0.000 0.997 1024 E CA 1.487 57.374 56.400 -0.856 0.000 0.801 1024 E CB -0.137 29.416 29.700 -0.245 0.000 0.746 1024 E HN 0.427 nan 8.360 nan 0.000 0.450 1025 E N 0.764 120.783 120.200 -0.302 0.000 2.072 1025 E HA -0.143 4.207 4.350 0.000 0.000 0.191 1025 E C 1.957 178.410 176.600 -0.245 0.000 0.985 1025 E CA 1.297 57.576 56.400 -0.203 0.000 0.801 1025 E CB -0.290 29.334 29.700 -0.125 0.000 0.750 1025 E HN 0.417 nan 8.360 nan 0.000 0.452 1026 I N 0.285 120.694 120.570 -0.269 0.000 2.286 1026 I HA -0.241 3.929 4.170 0.000 0.000 0.248 1026 I C 2.261 178.099 176.117 -0.465 0.000 1.115 1026 I CA 1.191 62.292 61.300 -0.332 0.000 1.392 1026 I CB -0.276 37.647 38.000 -0.129 0.000 1.065 1026 I HN 0.093 nan 8.210 nan 0.000 0.418 1027 K N 1.566 121.722 120.400 -0.407 0.000 2.057 1027 K HA -0.197 4.124 4.320 0.000 0.000 0.207 1027 K C 2.198 178.653 176.600 -0.240 0.000 1.049 1027 K CA 1.489 57.598 56.287 -0.297 0.000 0.931 1027 K CB -0.308 32.026 32.500 -0.276 0.000 0.714 1027 K HN 0.085 nan 8.250 nan 0.000 0.440 1028 R N 0.112 120.472 120.500 -0.234 0.000 2.081 1028 R HA -0.061 4.279 4.340 0.000 0.000 0.235 1028 R C 2.132 178.308 176.300 -0.206 0.000 1.131 1028 R CA 1.654 57.650 56.100 -0.173 0.000 0.960 1028 R CB -0.293 29.921 30.300 -0.143 0.000 0.856 1028 R HN 0.249 nan 8.270 nan 0.000 0.436 1029 L N 0.622 121.685 121.223 -0.267 0.000 2.141 1029 L HA -0.105 4.235 4.340 0.000 0.000 0.209 1029 L C 2.559 179.293 176.870 -0.227 0.000 1.094 1029 L CA 1.354 56.063 54.840 -0.218 0.000 0.763 1029 L CB -0.477 41.517 42.059 -0.108 0.000 0.908 1029 L HN 0.352 nan 8.230 nan 0.000 0.437 1030 S N -0.965 114.444 115.700 -0.485 0.000 2.423 1030 S HA -0.125 4.345 4.470 0.000 0.000 0.231 1030 S C 1.725 176.351 174.600 0.044 0.000 1.014 1030 S CA 0.691 58.805 58.200 -0.143 0.000 0.965 1030 S CB -0.167 62.949 63.200 -0.140 0.000 0.785 1030 S HN 0.377 nan 8.310 nan 0.000 0.495 1031 E N 1.514 121.680 120.200 -0.058 0.000 2.158 1031 E HA 0.050 4.400 4.350 0.000 0.000 0.191 1031 E C 1.919 178.479 176.600 -0.067 0.000 0.982 1031 E CA 0.697 57.075 56.400 -0.037 0.000 0.823 1031 E CB -0.182 29.483 29.700 -0.057 0.000 0.766 1031 E HN 0.708 nan 8.360 nan 0.000 0.468 1032 K N -0.027 120.272 120.400 -0.167 0.000 2.029 1032 K HA 0.012 4.332 4.320 0.000 0.000 0.205 1032 K C 0.319 176.751 176.600 -0.280 0.000 1.042 1032 K CA 0.423 56.513 56.287 -0.329 0.000 0.949 1032 K CB 0.047 32.161 32.500 -0.643 0.000 0.740 1032 K HN -0.051 nan 8.250 nan 0.000 0.442 1033 F N 2.440 122.480 119.950 0.149 0.000 2.605 1033 F HA 0.210 4.737 4.527 0.000 0.000 0.352 1033 F C 0.957 176.889 175.800 0.221 0.000 1.236 1033 F CA -0.404 57.718 58.000 0.203 0.000 1.267 1033 F CB 0.654 39.840 39.000 0.311 0.000 1.632 1033 F HN -0.057 nan 8.300 nan 0.000 0.639 1034 K N 0.999 121.547 120.400 0.248 0.000 2.362 1034 K HA -0.133 4.187 4.320 0.000 0.000 0.200 1034 K C 1.841 178.552 176.600 0.186 0.000 1.046 1034 K CA 0.855 57.258 56.287 0.194 0.000 0.952 1034 K CB 0.052 32.620 32.500 0.114 0.000 0.753 1034 K HN 0.529 nan 8.250 nan 0.000 0.466 1035 E N 0.794 121.111 120.200 0.195 0.000 2.502 1035 E HA -0.017 4.333 4.350 0.000 0.000 0.194 1035 E C 0.023 176.712 176.600 0.148 0.000 1.062 1035 E CA 0.240 56.729 56.400 0.149 0.000 0.867 1035 E CB 0.156 29.931 29.700 0.124 0.000 0.888 1035 E HN -0.099 nan 8.360 nan 0.000 0.510 1036 V N 1.547 121.562 119.914 0.168 0.000 2.581 1036 V HA 0.224 4.344 4.120 0.000 0.000 0.303 1036 V C -0.188 175.910 176.094 0.006 0.000 1.041 1036 V CA -0.853 61.467 62.300 0.033 0.000 0.907 1036 V CB 1.771 33.490 31.823 -0.173 0.000 0.994 1036 V HN 0.165 nan 8.190 nan 0.000 0.442 1037 E N 3.473 123.624 120.200 -0.082 0.000 2.081 1037 E HA 0.406 4.756 4.350 0.000 0.000 0.276 1037 E C -1.468 175.059 176.600 -0.122 0.000 0.950 1037 E CA -0.461 55.934 56.400 -0.009 0.000 0.776 1037 E CB 0.662 30.366 29.700 0.006 0.000 1.094 1037 E HN 0.499 nan 8.360 nan 0.000 0.402 1038 F N 2.984 122.963 119.950 0.049 0.000 2.385 1038 F HA 0.341 4.868 4.527 0.000 0.000 0.336 1038 F C -0.017 175.798 175.800 0.025 0.000 1.100 1038 F CA -0.535 57.484 58.000 0.031 0.000 1.116 1038 F CB 1.527 40.561 39.000 0.058 0.000 1.166 1038 F HN 0.148 nan 8.300 nan 0.000 0.511 1039 V N 4.242 124.257 119.914 0.168 0.000 2.525 1039 V HA 0.211 4.331 4.120 0.000 0.000 0.299 1039 V C -0.827 175.341 176.094 0.123 0.000 1.034 1039 V CA -1.015 61.354 62.300 0.115 0.000 0.863 1039 V CB 1.584 33.408 31.823 0.003 0.000 0.999 1039 V HN 0.544 nan 8.190 nan 0.000 0.423 1040 F N 5.824 125.793 119.950 0.031 0.000 2.467 1040 F HA 0.502 5.030 4.527 0.000 0.000 0.362 1040 F C 0.321 176.115 175.800 -0.010 0.000 1.090 1040 F CA 0.266 58.267 58.000 0.003 0.000 1.202 1040 F CB 0.486 39.495 39.000 0.016 0.000 1.113 1040 F HN 0.383 nan 8.300 nan 0.000 0.541 1041 K N 4.751 124.836 120.400 -0.525 0.000 2.270 1041 K HA 0.575 4.895 4.320 0.000 0.000 0.255 1041 K C -1.630 174.738 176.600 -0.386 0.000 0.936 1041 K CA -0.448 55.649 56.287 -0.317 0.000 0.809 1041 K CB 1.793 34.112 32.500 -0.303 0.000 1.131 1041 K HN 0.657 nan 8.250 nan 0.000 0.427 1042 S N 1.624 117.282 115.700 -0.070 0.000 2.586 1042 S HA 0.240 4.710 4.470 0.000 0.000 0.296 1042 S C -1.650 173.024 174.600 0.123 0.000 1.120 1042 S CA -0.537 57.680 58.200 0.028 0.000 0.927 1042 S CB 0.825 64.100 63.200 0.125 0.000 1.114 1042 S HN 0.513 nan 8.310 nan 0.000 0.453 1043 S N 4.081 119.838 115.700 0.095 0.000 2.505 1043 S HA 0.281 4.751 4.470 0.000 0.000 0.276 1043 S C 0.999 175.647 174.600 0.080 0.000 1.274 1043 S CA -0.485 57.728 58.200 0.021 0.000 1.053 1043 S CB 0.013 63.202 63.200 -0.019 0.000 0.919 1043 S HN 0.706 nan 8.310 nan 0.000 0.490 1044 F N 0.641 120.694 119.950 0.172 0.000 2.661 1044 F HA 0.388 4.915 4.527 0.000 0.000 0.298 1044 F C 0.408 176.281 175.800 0.122 0.000 1.137 1044 F CA -0.311 57.795 58.000 0.177 0.000 1.454 1044 F CB -0.084 39.013 39.000 0.162 0.000 1.103 1044 F HN 0.442 nan 8.300 nan 0.000 0.577 1045 D N 0.219 120.420 120.400 -0.331 0.000 2.931 1045 D HA 0.221 4.861 4.640 0.000 0.000 0.215 1045 D C -1.479 174.614 176.300 -0.345 0.000 1.297 1045 D CA -0.618 53.224 54.000 -0.264 0.000 0.892 1045 D CB 1.224 41.918 40.800 -0.176 0.000 1.642 1045 D HN -0.165 nan 8.370 nan 0.000 0.560 1046 K N 2.977 123.216 120.400 -0.269 0.000 2.231 1046 K HA 0.513 4.834 4.320 0.000 0.000 0.255 1046 K C 0.375 176.806 176.600 -0.282 0.000 1.108 1046 K CA -0.362 55.798 56.287 -0.213 0.000 0.997 1046 K CB 0.917 33.364 32.500 -0.087 0.000 1.549 1046 K HN 0.449 nan 8.250 nan 0.000 0.419 1047 A N 2.521 125.051 122.820 -0.485 0.000 2.235 1047 A HA -0.080 4.240 4.320 0.000 0.000 0.208 1047 A C 0.944 178.424 177.584 -0.173 0.000 1.172 1047 A CA 0.567 52.362 52.037 -0.403 0.000 0.786 1047 A CB -0.634 17.944 19.000 -0.704 0.000 0.804 1047 A HN 0.801 nan 8.150 nan 0.000 0.479 1048 N N -1.474 117.171 118.700 -0.091 0.000 2.433 1048 N HA 0.131 4.871 4.740 0.000 0.000 0.270 1048 N C -0.268 175.281 175.510 0.066 0.000 1.354 1048 N CA -0.760 52.319 53.050 0.047 0.000 0.889 1048 N CB 0.509 39.117 38.487 0.201 0.000 1.285 1048 N HN -0.071 nan 8.380 nan 0.000 0.503 1049 R N 0.537 121.042 120.500 0.007 0.000 2.811 1049 R HA 0.075 4.415 4.340 0.000 0.000 0.265 1049 R C 0.938 177.261 176.300 0.038 0.000 1.026 1049 R CA 0.086 56.203 56.100 0.027 0.000 1.142 1049 R CB 0.440 30.743 30.300 0.005 0.000 1.027 1049 R HN 0.210 nan 8.270 nan 0.000 0.465 1050 S N 0.181 115.912 115.700 0.052 0.000 2.371 1050 S HA -0.081 4.389 4.470 0.000 0.000 0.224 1050 S C 1.014 175.622 174.600 0.013 0.000 1.029 1050 S CA 0.936 59.161 58.200 0.041 0.000 0.978 1050 S CB 0.065 63.296 63.200 0.053 0.000 0.833 1050 S HN 0.629 nan 8.310 nan 0.000 0.466 1051 S N 0.016 115.725 115.700 0.015 0.000 2.509 1051 S HA 0.406 4.876 4.470 0.000 0.000 0.297 1051 S C 0.650 175.213 174.600 -0.060 0.000 1.118 1051 S CA -0.706 57.490 58.200 -0.007 0.000 1.074 1051 S CB 1.019 64.251 63.200 0.054 0.000 1.038 1051 S HN 0.168 nan 8.310 nan 0.000 0.498 1052 I N 3.960 124.427 120.570 -0.172 0.000 2.756 1052 I HA -0.010 4.160 4.170 0.000 0.000 0.262 1052 I C 1.266 177.229 176.117 -0.256 0.000 1.225 1052 I CA 1.754 62.907 61.300 -0.244 0.000 1.472 1052 I CB -0.293 37.502 38.000 -0.343 0.000 1.094 1052 I HN 0.839 nan 8.210 nan 0.000 0.454 1053 H N -1.355 117.720 119.070 0.008 0.000 2.553 1053 H HA 0.297 4.853 4.556 0.000 0.000 0.265 1053 H C 1.056 176.404 175.328 0.033 0.000 0.964 1053 H CA 0.009 56.068 56.048 0.018 0.000 1.156 1053 H CB 0.084 29.858 29.762 0.019 0.000 1.411 1053 H HN 0.170 nan 8.280 nan 0.000 0.558 1054 S N 0.659 116.426 115.700 0.112 0.000 2.617 1054 S HA 0.063 4.534 4.470 0.000 0.000 0.269 1054 S C -0.201 174.465 174.600 0.110 0.000 1.292 1054 S CA -0.766 57.504 58.200 0.116 0.000 1.010 1054 S CB 0.611 63.865 63.200 0.090 0.000 0.944 1054 S HN 0.244 nan 8.310 nan 0.000 0.536 1055 F N 2.094 122.046 119.950 0.003 0.000 2.578 1055 F HA 0.118 4.645 4.527 0.000 0.000 0.376 1055 F C 1.315 177.090 175.800 -0.041 0.000 1.085 1055 F CA 0.437 58.422 58.000 -0.025 0.000 1.260 1055 F CB 0.417 39.403 39.000 -0.022 0.000 1.095 1055 F HN 0.574 nan 8.300 nan 0.000 0.573 1056 R N 3.026 122.994 120.500 -0.886 0.000 2.167 1056 R HA 0.466 4.806 4.340 0.000 0.000 0.195 1056 R C 0.465 176.204 176.300 -0.934 0.000 1.027 1056 R CA 0.179 55.876 56.100 -0.673 0.000 1.114 1056 R CB 0.315 30.383 30.300 -0.387 0.000 1.075 1056 R HN 0.889 nan 8.270 nan 0.000 0.538 1057 G N -0.830 107.162 108.800 -1.345 0.000 2.359 1057 G HA2 -0.033 3.927 3.960 0.000 0.000 0.293 1057 G HA3 -0.033 3.927 3.960 0.000 0.000 0.293 1057 G C -1.246 173.307 174.900 -0.577 0.000 1.300 1057 G CA -0.865 43.730 45.100 -0.842 0.000 0.888 1057 G HN 0.322 nan 8.290 nan 0.000 0.541 1058 H N 0.087 119.167 119.070 0.017 0.000 2.507 1058 H HA 0.510 5.066 4.556 0.000 0.000 0.294 1058 H C 1.140 176.508 175.328 0.067 0.000 1.064 1058 H CA 0.909 56.928 56.048 -0.048 0.000 1.138 1058 H CB 0.546 30.086 29.762 -0.371 0.000 1.515 1058 H HN 1.669 nan 8.280 nan 0.000 0.547 1059 G N 0.295 109.219 108.800 0.207 0.000 2.690 1059 G HA2 -0.224 3.736 3.960 0.000 0.000 0.686 1059 G HA3 -0.224 3.736 3.960 0.000 0.000 0.686 1059 G C 0.327 175.385 174.900 0.263 0.000 1.277 1059 G CA -0.304 44.937 45.100 0.235 0.000 0.799 1059 G HN 0.218 nan 8.290 nan 0.000 0.613 1060 L N 0.950 122.247 121.223 0.123 0.000 1.989 1060 L HA -0.035 4.305 4.340 0.000 0.000 0.211 1060 L C 2.459 179.260 176.870 -0.115 0.000 1.071 1060 L CA 3.328 58.003 54.840 -0.275 0.000 0.749 1060 L CB -1.067 40.809 42.059 -0.304 0.000 0.890 1060 L HN 1.029 nan 8.230 nan 0.000 0.431 1061 E N -1.155 119.062 120.200 0.028 0.000 2.049 1061 E HA -0.347 4.003 4.350 0.000 0.000 0.198 1061 E C 2.263 178.921 176.600 0.097 0.000 1.007 1061 E CA 2.167 58.600 56.400 0.056 0.000 0.809 1061 E CB -0.519 29.235 29.700 0.091 0.000 0.749 1061 E HN 0.559 nan 8.360 nan 0.000 0.450 1062 Y N 0.462 120.798 120.300 0.060 0.000 2.128 1062 Y HA -0.160 4.390 4.550 0.000 0.000 0.284 1062 Y C 2.143 178.107 175.900 0.106 0.000 1.154 1062 Y CA 2.201 60.354 58.100 0.088 0.000 1.149 1062 Y CB -0.797 37.746 38.460 0.138 0.000 0.976 1062 Y HN 0.143 nan 8.280 nan 0.000 0.505 1063 G N -0.477 108.497 108.800 0.290 0.000 2.446 1063 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 1063 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 1063 G C 1.714 176.668 174.900 0.090 0.000 1.168 1063 G CA 1.585 46.837 45.100 0.253 0.000 0.771 1063 G HN 0.371 nan 8.290 nan 0.000 0.551 1064 V N 0.905 120.822 119.914 0.005 0.000 2.407 1064 V HA -0.172 3.949 4.120 0.000 0.000 0.248 1064 V C 2.675 178.747 176.094 -0.037 0.000 1.055 1064 V CA 2.309 64.596 62.300 -0.021 0.000 1.049 1064 V CB -0.403 31.378 31.823 -0.070 0.000 0.662 1064 V HN 0.481 nan 8.190 nan 0.000 0.455 1065 K N 0.323 120.677 120.400 -0.078 0.000 2.057 1065 K HA -0.167 4.153 4.320 0.000 0.000 0.207 1065 K C 2.189 178.697 176.600 -0.153 0.000 1.049 1065 K CA 1.575 57.792 56.287 -0.117 0.000 0.931 1065 K CB -0.327 32.083 32.500 -0.149 0.000 0.714 1065 K HN 0.416 nan 8.250 nan 0.000 0.440 1066 A N 1.240 123.930 122.820 -0.217 0.000 1.898 1066 A HA -0.098 4.223 4.320 0.000 0.000 0.216 1066 A C 2.119 179.662 177.584 -0.068 0.000 1.181 1066 A CA 1.228 53.155 52.037 -0.182 0.000 0.620 1066 A CB -0.593 18.288 19.000 -0.198 0.000 0.819 1066 A HN 0.322 nan 8.150 nan 0.000 0.442 1067 L N -1.036 120.187 121.223 0.001 0.000 2.083 1067 L HA -0.167 4.173 4.340 0.000 0.000 0.209 1067 L C 2.773 179.633 176.870 -0.017 0.000 1.083 1067 L CA 1.702 56.566 54.840 0.040 0.000 0.752 1067 L CB -0.437 41.694 42.059 0.120 0.000 0.899 1067 L HN 0.475 nan 8.230 nan 0.000 0.433 1068 R N 0.626 121.109 120.500 -0.029 0.000 2.120 1068 R HA -0.227 4.113 4.340 0.000 0.000 0.234 1068 R C 2.306 178.563 176.300 -0.071 0.000 1.123 1068 R CA 1.497 57.572 56.100 -0.040 0.000 0.975 1068 R CB -0.004 30.271 30.300 -0.041 0.000 0.866 1068 R HN 0.033 nan 8.270 nan 0.000 0.446 1069 K N 0.165 120.509 120.400 -0.094 0.000 2.057 1069 K HA -0.063 4.257 4.320 0.000 0.000 0.207 1069 K C 1.772 178.281 176.600 -0.152 0.000 1.049 1069 K CA 1.548 57.760 56.287 -0.124 0.000 0.931 1069 K CB -0.313 32.111 32.500 -0.125 0.000 0.714 1069 K HN 0.073 nan 8.250 nan 0.000 0.440 1070 V N 1.274 121.106 119.914 -0.136 0.000 2.295 1070 V HA -0.241 3.879 4.120 0.000 0.000 0.246 1070 V C 2.464 178.520 176.094 -0.064 0.000 1.049 1070 V CA 2.208 64.433 62.300 -0.126 0.000 1.024 1070 V CB -0.521 31.056 31.823 -0.409 0.000 0.648 1070 V HN 0.459 nan 8.190 nan 0.000 0.447 1071 K N 0.219 120.580 120.400 -0.065 0.000 2.057 1071 K HA -0.260 4.060 4.320 0.000 0.000 0.207 1071 K C 2.250 178.822 176.600 -0.046 0.000 1.049 1071 K CA 2.062 58.336 56.287 -0.020 0.000 0.931 1071 K CB -0.201 32.298 32.500 -0.003 0.000 0.714 1071 K HN 0.610 nan 8.250 nan 0.000 0.440 1072 E N 0.548 120.696 120.200 -0.088 0.000 2.072 1072 E HA -0.242 4.108 4.350 0.000 0.000 0.191 1072 E C 1.899 178.390 176.600 -0.181 0.000 0.985 1072 E CA 1.287 57.621 56.400 -0.110 0.000 0.801 1072 E CB 0.014 29.648 29.700 -0.109 0.000 0.750 1072 E HN 0.434 nan 8.360 nan 0.000 0.452 1073 E N -1.277 118.736 120.200 -0.312 0.000 2.158 1073 E HA -0.100 4.250 4.350 0.000 0.000 0.191 1073 E C 1.061 177.243 176.600 -0.697 0.000 0.982 1073 E CA 0.751 56.804 56.400 -0.578 0.000 0.823 1073 E CB 0.134 29.309 29.700 -0.875 0.000 0.766 1073 E HN 0.282 nan 8.360 nan 0.000 0.468 1074 F N -1.138 118.754 119.950 -0.098 0.000 2.706 1074 F HA 0.352 4.879 4.527 0.000 0.000 0.308 1074 F C 1.243 177.008 175.800 -0.059 0.000 1.095 1074 F CA 0.376 58.324 58.000 -0.087 0.000 1.244 1074 F CB 1.108 40.035 39.000 -0.121 0.000 1.063 1074 F HN 0.055 nan 8.300 nan 0.000 0.582 1075 G N 1.878 110.722 108.800 0.073 0.000 2.221 1075 G HA2 -0.295 3.666 3.960 0.000 0.000 0.265 1075 G HA3 -0.295 3.666 3.960 0.000 0.000 0.265 1075 G C -0.090 174.861 174.900 0.085 0.000 1.041 1075 G CA 0.008 45.143 45.100 0.057 0.000 0.807 1075 G HN 0.295 nan 8.290 nan 0.000 0.502 1076 L N -0.631 120.653 121.223 0.101 0.000 2.343 1076 L HA 0.492 4.832 4.340 0.000 0.000 0.275 1076 L C 1.081 178.017 176.870 0.109 0.000 1.056 1076 L CA -0.989 53.919 54.840 0.113 0.000 0.804 1076 L CB 1.166 43.295 42.059 0.116 0.000 1.203 1076 L HN 0.028 nan 8.230 nan 0.000 0.440 1077 K N 2.083 122.559 120.400 0.127 0.000 2.219 1077 K HA 0.436 4.756 4.320 0.000 0.000 0.258 1077 K C -0.726 175.960 176.600 0.143 0.000 1.008 1077 K CA -0.375 55.979 56.287 0.112 0.000 0.928 1077 K CB 0.899 33.458 32.500 0.099 0.000 0.983 1077 K HN 0.299 nan 8.250 nan 0.000 0.484 1078 I N 0.887 121.532 120.570 0.125 0.000 2.689 1078 I HA 0.261 4.431 4.170 0.000 0.000 0.299 1078 I C -0.037 176.152 176.117 0.119 0.000 1.059 1078 I CA -0.407 60.987 61.300 0.158 0.000 1.055 1078 I CB 1.912 39.998 38.000 0.144 0.000 1.243 1078 I HN 0.569 nan 8.210 nan 0.000 0.425 1079 T N 3.118 117.748 114.554 0.126 0.000 2.952 1079 T HA 0.634 4.984 4.350 0.000 0.000 0.305 1079 T C -0.992 173.771 174.700 0.105 0.000 1.064 1079 T CA -0.212 61.941 62.100 0.087 0.000 1.008 1079 T CB 1.642 70.538 68.868 0.046 0.000 1.078 1079 T HN 0.833 nan 8.240 nan 0.000 0.459 1080 T N 2.415 117.030 114.554 0.101 0.000 2.853 1080 T HA 0.560 4.910 4.350 0.000 0.000 0.311 1080 T C -1.981 172.738 174.700 0.033 0.000 1.307 1080 T CA -0.722 61.441 62.100 0.107 0.000 1.019 1080 T CB 1.462 70.468 68.868 0.230 0.000 1.264 1080 T HN 0.793 nan 8.240 nan 0.000 0.497 1081 D N 2.545 122.897 120.400 -0.080 0.000 2.229 1081 D HA 0.530 5.170 4.640 0.000 0.000 0.249 1081 D C 0.282 176.303 176.300 -0.465 0.000 1.027 1081 D CA -0.667 53.192 54.000 -0.234 0.000 0.923 1081 D CB 1.027 41.675 40.800 -0.252 0.000 1.174 1081 D HN 0.776 nan 8.370 nan 0.000 0.443 1082 I N -2.463 117.819 120.570 -0.479 0.000 2.750 1082 I HA 0.412 4.582 4.170 0.000 0.000 0.308 1082 I C -0.059 175.591 176.117 -0.778 0.000 1.016 1082 I CA -0.864 60.133 61.300 -0.505 0.000 1.098 1082 I CB 2.194 40.072 38.000 -0.203 0.000 1.279 1082 I HN 0.329 nan 8.210 nan 0.000 0.454 1083 H N 1.736 120.754 119.070 -0.087 0.000 3.205 1083 H HA 0.445 5.001 4.556 0.000 0.000 0.252 1083 H C -0.380 174.920 175.328 -0.047 0.000 1.015 1083 H CA 0.000 56.011 56.048 -0.063 0.000 1.192 1083 H CB 1.140 30.870 29.762 -0.052 0.000 1.474 1083 H HN 0.659 nan 8.280 nan 0.000 0.484 1084 E N 0.103 120.266 120.200 -0.063 0.000 2.383 1084 E HA 0.271 4.621 4.350 0.000 0.000 0.275 1084 E C 0.138 176.636 176.600 -0.169 0.000 0.918 1084 E CA -0.411 55.961 56.400 -0.047 0.000 0.764 1084 E CB 2.651 32.416 29.700 0.108 0.000 1.252 1084 E HN -0.147 nan 8.360 nan 0.000 0.449 1085 S N 1.367 117.064 115.700 -0.005 0.000 2.380 1085 S HA -0.179 4.291 4.470 0.000 0.000 0.229 1085 S C 1.552 176.165 174.600 0.022 0.000 1.043 1085 S CA 1.810 60.021 58.200 0.019 0.000 1.038 1085 S CB -0.271 62.984 63.200 0.092 0.000 0.872 1085 S HN 0.735 nan 8.310 nan 0.000 0.456 1086 W N 1.890 123.219 121.300 0.050 0.000 2.468 1086 W HA -0.074 4.586 4.660 0.000 0.000 0.262 1086 W C 1.107 177.651 176.519 0.041 0.000 1.241 1086 W CA 0.706 58.075 57.345 0.041 0.000 1.232 1086 W CB -0.784 28.698 29.460 0.038 0.000 1.124 1086 W HN 0.421 nan 8.180 nan 0.000 0.597 1087 Q N 0.805 120.184 119.800 -0.703 0.000 2.389 1087 Q HA 0.053 4.393 4.340 0.000 0.000 0.204 1087 Q C 2.663 178.519 176.000 -0.240 0.000 0.944 1087 Q CA 1.063 56.468 55.803 -0.664 0.000 0.908 1087 Q CB -0.235 28.038 28.738 -0.775 0.000 1.002 1087 Q HN 0.297 nan 8.270 nan 0.000 0.493 1088 A N 1.820 124.556 122.820 -0.140 0.000 1.883 1088 A HA -0.285 4.035 4.320 0.000 0.000 0.217 1088 A C 1.977 179.549 177.584 -0.021 0.000 1.186 1088 A CA 1.733 53.736 52.037 -0.057 0.000 0.624 1088 A CB -0.475 18.509 19.000 -0.026 0.000 0.822 1088 A HN 0.418 nan 8.150 nan 0.000 0.444 1089 E N -0.412 119.793 120.200 0.008 0.000 2.017 1089 E HA -0.153 4.197 4.350 0.000 0.000 0.193 1089 E C -0.470 176.140 176.600 0.016 0.000 0.997 1089 E CA 1.438 57.854 56.400 0.027 0.000 0.804 1089 E CB -0.597 29.137 29.700 0.057 0.000 0.757 1089 E HN 0.493 nan 8.360 nan 0.000 0.448 1090 P HA -0.120 nan 4.420 nan 0.000 0.217 1090 P C 1.645 178.922 177.300 -0.038 0.000 1.150 1090 P CA 1.041 64.140 63.100 -0.002 0.000 0.832 1090 P CB -0.010 31.699 31.700 0.016 0.000 0.787 1091 V N 1.007 120.883 119.914 -0.065 0.000 2.427 1091 V HA -0.181 3.939 4.120 0.000 0.000 0.248 1091 V C 2.823 178.917 176.094 0.001 0.000 1.051 1091 V CA 1.981 64.255 62.300 -0.043 0.000 1.048 1091 V CB -1.690 30.124 31.823 -0.014 0.000 0.666 1091 V HN 0.101 nan 8.190 nan 0.000 0.456 1092 A N -0.608 122.214 122.820 0.004 0.000 2.131 1092 A HA -0.234 4.086 4.320 0.000 0.000 0.220 1092 A C 2.104 179.699 177.584 0.018 0.000 1.158 1092 A CA 1.601 53.648 52.037 0.017 0.000 0.665 1092 A CB -0.465 18.545 19.000 0.017 0.000 0.795 1092 A HN 0.644 nan 8.150 nan 0.000 0.460 1093 E N -1.281 118.926 120.200 0.011 0.000 2.268 1093 E HA -0.051 4.300 4.350 0.000 0.000 0.195 1093 E C 1.590 178.198 176.600 0.013 0.000 0.995 1093 E CA 1.097 57.503 56.400 0.011 0.000 0.836 1093 E CB 0.083 29.786 29.700 0.005 0.000 0.763 1093 E HN 0.447 nan 8.360 nan 0.000 0.491 1094 V N -0.493 119.432 119.914 0.019 0.000 3.371 1094 V HA 0.320 4.440 4.120 0.000 0.000 0.246 1094 V C 0.057 176.179 176.094 0.047 0.000 1.303 1094 V CA 0.367 62.683 62.300 0.028 0.000 1.156 1094 V CB 0.866 32.705 31.823 0.025 0.000 0.929 1094 V HN 0.093 nan 8.190 nan 0.000 0.459 1095 A N 0.678 123.531 122.820 0.054 0.000 2.404 1095 A HA 0.276 4.596 4.320 0.000 0.000 0.273 1095 A C 0.795 178.414 177.584 0.058 0.000 1.144 1095 A CA 0.257 52.334 52.037 0.067 0.000 0.806 1095 A CB -0.034 19.010 19.000 0.073 0.000 1.080 1095 A HN 0.541 nan 8.150 nan 0.000 0.509 1096 D N 1.640 122.079 120.400 0.064 0.000 2.194 1096 D HA 0.053 4.693 4.640 0.000 0.000 0.204 1096 D C 0.136 176.475 176.300 0.065 0.000 0.964 1096 D CA 1.373 55.410 54.000 0.062 0.000 0.846 1096 D CB 0.275 41.114 40.800 0.066 0.000 0.962 1096 D HN 0.566 nan 8.370 nan 0.000 0.490 1097 I N 1.676 122.281 120.570 0.059 0.000 2.447 1097 I HA 0.268 4.438 4.170 0.000 0.000 0.287 1097 I C -0.420 175.725 176.117 0.047 0.000 1.023 1097 I CA -0.597 60.736 61.300 0.055 0.000 1.083 1097 I CB 2.577 40.584 38.000 0.012 0.000 1.245 1097 I HN -0.304 nan 8.210 nan 0.000 0.434 1098 I N 5.785 126.382 120.570 0.045 0.000 2.342 1098 I HA 0.224 4.394 4.170 0.000 0.000 0.291 1098 I C 0.158 176.278 176.117 0.005 0.000 1.010 1098 I CA -0.265 61.049 61.300 0.024 0.000 1.308 1098 I CB 1.248 39.257 38.000 0.016 0.000 1.400 1098 I HN 0.596 nan 8.210 nan 0.000 0.488 1099 Q N 6.370 126.158 119.800 -0.020 0.000 2.241 1099 Q HA 0.415 4.755 4.340 0.000 0.000 0.254 1099 Q C -1.127 174.812 176.000 -0.102 0.000 0.917 1099 Q CA -0.740 55.031 55.803 -0.053 0.000 0.919 1099 Q CB 1.421 30.131 28.738 -0.046 0.000 1.237 1099 Q HN 0.476 nan 8.270 nan 0.000 0.434 1100 I N 6.436 126.947 120.570 -0.099 0.000 2.330 1100 I HA 0.345 4.515 4.170 0.000 0.000 0.289 1100 I C -2.179 173.857 176.117 -0.136 0.000 1.001 1100 I CA -2.692 58.544 61.300 -0.107 0.000 1.193 1100 I CB 0.823 38.785 38.000 -0.063 0.000 1.345 1100 I HN 0.529 nan 8.210 nan 0.000 0.461 1101 P HA 0.048 nan 4.420 nan 0.000 0.268 1101 P C 0.645 177.850 177.300 -0.158 0.000 1.208 1101 P CA 0.116 63.120 63.100 -0.160 0.000 0.777 1101 P CB 0.875 32.537 31.700 -0.063 0.000 0.875 1102 A N 2.328 124.976 122.820 -0.287 0.000 1.883 1102 A HA -0.219 4.101 4.320 0.000 0.000 0.217 1102 A C 1.695 179.254 177.584 -0.042 0.000 1.186 1102 A CA 1.763 53.628 52.037 -0.286 0.000 0.624 1102 A CB -1.640 17.080 19.000 -0.467 0.000 0.822 1102 A HN 0.506 nan 8.150 nan 0.000 0.444 1103 F N -0.264 119.711 119.950 0.043 0.000 2.333 1103 F HA 0.012 4.539 4.527 0.000 0.000 0.300 1103 F C 1.568 177.484 175.800 0.193 0.000 1.083 1103 F CA 0.496 58.615 58.000 0.199 0.000 1.395 1103 F CB -0.532 38.537 39.000 0.114 0.000 1.056 1103 F HN 0.094 nan 8.300 nan 0.000 0.529 1104 L N -0.383 120.998 121.223 0.263 0.000 2.741 1104 L HA 0.102 4.442 4.340 0.000 0.000 0.237 1104 L C 1.833 178.773 176.870 0.117 0.000 1.178 1104 L CA -0.118 54.823 54.840 0.168 0.000 0.973 1104 L CB -0.710 41.412 42.059 0.105 0.000 1.255 1104 L HN 0.233 nan 8.230 nan 0.000 0.498 1105 C N -1.563 117.814 119.300 0.128 0.000 2.449 1105 C HA 0.013 4.473 4.460 0.000 0.000 0.283 1105 C C 2.158 177.197 174.990 0.083 0.000 1.453 1105 C CA -0.057 58.995 59.018 0.058 0.000 1.779 1105 C CB -0.893 26.834 27.740 -0.022 0.000 1.779 1105 C HN 0.486 nan 8.230 nan 0.000 0.546 1106 R N -0.127 120.456 120.500 0.139 0.000 2.437 1106 R HA 0.149 4.489 4.340 0.000 0.000 0.257 1106 R C 0.078 176.406 176.300 0.046 0.000 0.927 1106 R CA -0.010 56.146 56.100 0.093 0.000 1.078 1106 R CB -0.009 30.367 30.300 0.126 0.000 1.161 1106 R HN 0.551 nan 8.270 nan 0.000 0.529 1107 Q N 1.294 121.124 119.800 0.050 0.000 2.381 1107 Q HA 0.069 4.409 4.340 0.000 0.000 0.243 1107 Q C 0.796 176.807 176.000 0.019 0.000 1.154 1107 Q CA 0.297 56.119 55.803 0.031 0.000 0.899 1107 Q CB 0.928 29.691 28.738 0.042 0.000 1.396 1107 Q HN 0.052 nan 8.270 nan 0.000 0.485 1108 T N 1.542 116.099 114.554 0.006 0.000 2.653 1108 T HA -0.189 4.161 4.350 0.000 0.000 0.268 1108 T C 0.890 175.599 174.700 0.014 0.000 1.035 1108 T CA 1.808 63.906 62.100 -0.003 0.000 1.154 1108 T CB 0.082 68.936 68.868 -0.025 0.000 0.862 1108 T HN 0.483 nan 8.240 nan 0.000 0.441 1109 D N 0.532 120.945 120.400 0.022 0.000 2.178 1109 D HA -0.006 4.634 4.640 0.000 0.000 0.202 1109 D C 2.005 178.326 176.300 0.034 0.000 0.974 1109 D CA 0.435 54.457 54.000 0.036 0.000 0.841 1109 D CB -0.364 40.462 40.800 0.043 0.000 0.953 1109 D HN 0.198 nan 8.370 nan 0.000 0.478 1110 L N 0.515 121.752 121.223 0.025 0.000 2.056 1110 L HA -0.060 4.280 4.340 0.000 0.000 0.207 1110 L C 2.208 179.083 176.870 0.007 0.000 1.078 1110 L CA 1.202 56.047 54.840 0.009 0.000 0.749 1110 L CB -0.427 41.634 42.059 0.003 0.000 0.901 1110 L HN -0.022 nan 8.230 nan 0.000 0.433 1111 L N -1.619 119.612 121.223 0.014 0.000 2.017 1111 L HA -0.236 4.104 4.340 0.000 0.000 0.208 1111 L C 2.416 179.307 176.870 0.035 0.000 1.073 1111 L CA 0.710 55.561 54.840 0.019 0.000 0.745 1111 L CB -0.675 41.395 42.059 0.017 0.000 0.894 1111 L HN 0.264 nan 8.230 nan 0.000 0.432 1112 L N -0.032 121.219 121.223 0.048 0.000 2.046 1112 L HA -0.151 4.189 4.340 0.000 0.000 0.208 1112 L C 2.784 179.686 176.870 0.054 0.000 1.077 1112 L CA 2.042 56.925 54.840 0.071 0.000 0.747 1112 L CB -1.366 40.745 42.059 0.087 0.000 0.896 1112 L HN 0.183 nan 8.230 nan 0.000 0.432 1113 A N -0.874 121.971 122.820 0.041 0.000 1.902 1113 A HA -0.156 4.164 4.320 0.000 0.000 0.217 1113 A C 2.472 180.070 177.584 0.023 0.000 1.181 1113 A CA 1.873 53.930 52.037 0.033 0.000 0.623 1113 A CB -0.814 18.201 19.000 0.025 0.000 0.818 1113 A HN 0.409 nan 8.150 nan 0.000 0.443 1114 A N -0.235 122.595 122.820 0.016 0.000 1.873 1114 A HA 0.227 4.547 4.320 0.000 0.000 0.215 1114 A C 2.520 180.119 177.584 0.026 0.000 1.186 1114 A CA 1.920 53.965 52.037 0.013 0.000 0.616 1114 A CB -1.053 17.950 19.000 0.006 0.000 0.823 1114 A HN 1.057 nan 8.150 nan 0.000 0.442 1115 A N 1.092 123.933 122.820 0.034 0.000 1.908 1115 A HA -0.207 4.114 4.320 0.000 0.000 0.218 1115 A C 2.057 179.660 177.584 0.031 0.000 1.181 1115 A CA 2.013 54.073 52.037 0.038 0.000 0.627 1115 A CB -0.575 18.456 19.000 0.052 0.000 0.818 1115 A HN 0.711 nan 8.150 nan 0.000 0.445 1116 K N 0.096 120.515 120.400 0.031 0.000 2.504 1116 K HA -0.065 4.256 4.320 0.000 0.000 0.195 1116 K C 1.393 178.006 176.600 0.022 0.000 1.036 1116 K CA 1.540 57.842 56.287 0.024 0.000 0.984 1116 K CB -0.669 31.847 32.500 0.027 0.000 0.788 1116 K HN 0.481 nan 8.250 nan 0.000 0.488 1117 T N -3.036 111.532 114.554 0.024 0.000 3.055 1117 T HA 0.134 4.484 4.350 0.000 0.000 0.265 1117 T C 1.647 176.361 174.700 0.023 0.000 1.111 1117 T CA 0.650 62.764 62.100 0.023 0.000 1.118 1117 T CB -0.214 68.668 68.868 0.023 0.000 0.909 1117 T HN 0.494 nan 8.240 nan 0.000 0.501 1118 G N 1.353 110.167 108.800 0.023 0.000 2.199 1118 G HA2 -0.226 3.734 3.960 0.000 0.000 0.254 1118 G HA3 -0.226 3.734 3.960 0.000 0.000 0.254 1118 G C 0.299 175.218 174.900 0.032 0.000 0.982 1118 G CA -0.112 45.002 45.100 0.023 0.000 0.632 1118 G HN 0.613 nan 8.290 nan 0.000 0.529 1119 R N 0.687 121.209 120.500 0.036 0.000 2.577 1119 R HA 0.728 5.068 4.340 0.000 0.000 0.269 1119 R C 0.869 177.206 176.300 0.061 0.000 1.084 1119 R CA 0.194 56.323 56.100 0.048 0.000 1.163 1119 R CB 0.266 30.594 30.300 0.046 0.000 1.100 1119 R HN 0.681 nan 8.270 nan 0.000 0.547 1120 A N 0.937 123.809 122.820 0.087 0.000 2.386 1120 A HA 0.401 4.722 4.320 0.000 0.000 0.248 1120 A C -0.296 177.363 177.584 0.126 0.000 1.082 1120 A CA -0.331 51.783 52.037 0.129 0.000 0.789 1120 A CB 0.545 19.677 19.000 0.220 0.000 1.025 1120 A HN 0.339 nan 8.150 nan 0.000 0.490 1121 V N 2.301 122.302 119.914 0.145 0.000 2.588 1121 V HA 0.386 4.506 4.120 0.000 0.000 0.304 1121 V C -0.510 175.688 176.094 0.173 0.000 1.042 1121 V CA -0.812 61.557 62.300 0.115 0.000 0.877 1121 V CB 1.805 33.667 31.823 0.065 0.000 0.996 1121 V HN 0.939 nan 8.190 nan 0.000 0.425 1122 N N 3.580 122.349 118.700 0.115 0.000 2.443 1122 N HA 0.527 5.267 4.740 0.000 0.000 0.269 1122 N C -1.230 174.284 175.510 0.008 0.000 0.985 1122 N CA -0.285 52.825 53.050 0.101 0.000 0.921 1122 N CB 1.917 40.409 38.487 0.009 0.000 1.195 1122 N HN 0.378 nan 8.380 nan 0.000 0.492 1123 V N 4.121 124.037 119.914 0.004 0.000 2.370 1123 V HA 0.370 4.491 4.120 0.000 0.000 0.283 1123 V C 0.171 176.200 176.094 -0.110 0.000 1.023 1123 V CA -0.897 61.372 62.300 -0.051 0.000 0.857 1123 V CB 1.183 32.989 31.823 -0.028 0.000 0.985 1123 V HN 0.488 nan 8.190 nan 0.000 0.443 1124 K N 3.853 124.146 120.400 -0.179 0.000 2.379 1124 K HA 0.176 4.496 4.320 0.000 0.000 0.284 1124 K C 0.093 176.553 176.600 -0.233 0.000 1.044 1124 K CA -0.187 55.945 56.287 -0.259 0.000 0.974 1124 K CB 0.740 33.030 32.500 -0.349 0.000 0.962 1124 K HN 0.643 nan 8.250 nan 0.000 0.474 1125 K N 1.719 121.980 120.400 -0.231 0.000 2.412 1125 K HA 0.085 4.406 4.320 0.000 0.000 0.284 1125 K C 0.304 176.685 176.600 -0.365 0.000 1.046 1125 K CA -0.116 56.022 56.287 -0.248 0.000 0.999 1125 K CB 0.416 32.793 32.500 -0.205 0.000 0.941 1125 K HN 0.688 nan 8.250 nan 0.000 0.474 1126 G N 3.205 111.695 108.800 -0.517 0.000 2.484 1126 G HA2 -0.088 3.872 3.960 0.000 0.000 0.235 1126 G HA3 -0.088 3.872 3.960 0.000 0.000 0.235 1126 G C 0.172 174.583 174.900 -0.815 0.000 1.282 1126 G CA -0.419 44.136 45.100 -0.909 0.000 0.857 1126 G HN 0.819 nan 8.290 nan 0.000 0.571 1127 Q N 0.691 120.177 119.800 -0.524 0.000 2.439 1127 Q HA -0.051 4.289 4.340 0.000 0.000 0.211 1127 Q C 1.639 177.561 176.000 -0.129 0.000 0.978 1127 Q CA 1.390 57.069 55.803 -0.207 0.000 0.897 1127 Q CB -0.190 28.568 28.738 0.034 0.000 0.956 1127 Q HN 0.836 nan 8.270 nan 0.000 0.483 1128 F N -2.998 116.965 119.950 0.021 0.000 2.721 1128 F HA 0.334 4.861 4.527 -0.000 0.000 0.301 1128 F C 0.323 176.103 175.800 -0.034 0.000 1.096 1128 F CA -0.838 57.164 58.000 0.003 0.000 1.308 1128 F CB 0.085 39.095 39.000 0.018 0.000 1.086 1128 F HN -0.119 nan 8.300 nan 0.000 0.587 1129 L N 1.998 123.038 121.223 -0.305 0.000 2.350 1129 L HA 0.683 5.023 4.340 0.000 0.000 0.275 1129 L C 0.292 177.015 176.870 -0.245 0.000 1.099 1129 L CA -1.065 53.659 54.840 -0.194 0.000 0.808 1129 L CB 0.987 42.867 42.059 -0.300 0.000 1.149 1129 L HN 0.224 nan 8.230 nan 0.000 0.442 1130 A N 5.752 128.392 122.820 -0.300 0.000 2.302 1130 A HA 0.562 4.882 4.320 0.000 0.000 0.285 1130 A C -1.818 175.366 177.584 -0.666 0.000 1.105 1130 A CA -1.129 50.532 52.037 -0.627 0.000 0.816 1130 A CB -0.027 18.432 19.000 -0.902 0.000 1.067 1130 A HN 0.740 nan 8.150 nan 0.000 0.489 1131 P HA -0.181 nan 4.420 nan 0.000 0.216 1131 P C 0.945 178.243 177.300 -0.005 0.000 1.153 1131 P CA 2.130 65.038 63.100 -0.319 0.000 0.858 1131 P CB -0.125 31.423 31.700 -0.253 0.000 0.789 1132 W N -0.527 120.913 121.300 0.234 0.000 2.595 1132 W HA 0.030 4.691 4.660 0.001 0.000 0.257 1132 W C 0.870 177.434 176.519 0.075 0.000 1.267 1132 W CA 0.516 58.052 57.345 0.319 0.000 1.300 1132 W CB -1.772 27.827 29.460 0.230 0.000 1.120 1132 W HN -0.110 nan 8.180 nan 0.000 0.618 1133 D N 0.911 121.312 120.400 0.002 0.000 2.363 1133 D HA -0.110 4.530 4.640 0.000 0.000 0.220 1133 D C 2.031 178.273 176.300 -0.097 0.000 0.994 1133 D CA 1.838 55.828 54.000 -0.017 0.000 0.890 1133 D CB -0.413 40.363 40.800 -0.039 0.000 0.906 1133 D HN 0.392 nan 8.370 nan 0.000 0.530 1134 T N -1.894 112.616 114.554 -0.073 0.000 3.085 1134 T HA -0.034 4.316 4.350 0.000 0.000 0.263 1134 T C 1.721 176.166 174.700 -0.424 0.000 1.127 1134 T CA 0.369 62.413 62.100 -0.094 0.000 1.103 1134 T CB 0.219 69.172 68.868 0.143 0.000 0.921 1134 T HN 0.052 nan 8.240 nan 0.000 0.510 1135 K N 1.439 121.282 120.400 -0.929 0.000 2.063 1135 K HA -0.140 4.180 4.320 0.000 0.000 0.208 1135 K C 1.944 178.182 176.600 -0.604 0.000 1.048 1135 K CA 1.518 56.944 56.287 -1.435 0.000 0.928 1135 K CB -0.184 31.360 32.500 -1.594 0.000 0.713 1135 K HN 0.217 nan 8.250 nan 0.000 0.442 1136 N N 0.383 118.861 118.700 -0.371 0.000 2.309 1136 N HA -0.106 4.634 4.740 0.000 0.000 0.182 1136 N C 1.709 177.127 175.510 -0.154 0.000 1.018 1136 N CA 0.821 53.745 53.050 -0.210 0.000 0.876 1136 N CB -0.048 38.353 38.487 -0.142 0.000 0.972 1136 N HN 0.029 nan 8.380 nan 0.000 0.434 1137 V N 0.523 120.348 119.914 -0.149 0.000 2.358 1137 V HA -0.137 3.983 4.120 0.000 0.000 0.246 1137 V C 2.375 178.430 176.094 -0.065 0.000 1.047 1137 V CA 1.077 63.328 62.300 -0.083 0.000 1.035 1137 V CB -0.405 31.382 31.823 -0.060 0.000 0.658 1137 V HN 0.045 nan 8.190 nan 0.000 0.452 1138 V N -0.106 119.751 119.914 -0.095 0.000 2.427 1138 V HA -0.262 3.858 4.120 0.000 0.000 0.248 1138 V C 2.431 178.509 176.094 -0.026 0.000 1.051 1138 V CA 2.176 64.455 62.300 -0.036 0.000 1.048 1138 V CB -0.544 31.273 31.823 -0.009 0.000 0.666 1138 V HN 0.652 nan 8.190 nan 0.000 0.456 1139 E N 0.374 120.531 120.200 -0.070 0.000 2.085 1139 E HA -0.267 4.083 4.350 0.000 0.000 0.194 1139 E C 2.279 178.894 176.600 0.026 0.000 0.994 1139 E CA 1.465 57.850 56.400 -0.025 0.000 0.801 1139 E CB -0.029 29.629 29.700 -0.069 0.000 0.743 1139 E HN 0.578 nan 8.360 nan 0.000 0.453 1140 K N 0.207 120.596 120.400 -0.018 0.000 2.032 1140 K HA -0.152 4.168 4.320 0.000 0.000 0.209 1140 K C 2.335 178.993 176.600 0.096 0.000 1.048 1140 K CA 1.307 57.593 56.287 -0.001 0.000 0.927 1140 K CB -0.184 32.291 32.500 -0.041 0.000 0.712 1140 K HN 0.212 nan 8.250 nan 0.000 0.441 1141 L N 1.192 122.451 121.223 0.060 0.000 2.017 1141 L HA -0.219 4.121 4.340 0.000 0.000 0.208 1141 L C 2.385 179.306 176.870 0.086 0.000 1.073 1141 L CA 1.447 56.328 54.840 0.068 0.000 0.745 1141 L CB -0.368 41.715 42.059 0.041 0.000 0.894 1141 L HN 0.169 nan 8.230 nan 0.000 0.432 1142 K N -0.560 119.890 120.400 0.083 0.000 2.057 1142 K HA -0.213 4.107 4.320 0.000 0.000 0.207 1142 K C 2.085 178.747 176.600 0.103 0.000 1.049 1142 K CA 1.536 57.867 56.287 0.074 0.000 0.931 1142 K CB -0.297 32.241 32.500 0.064 0.000 0.714 1142 K HN 0.127 nan 8.250 nan 0.000 0.440 1143 F N 1.210 121.155 119.950 -0.007 0.000 2.171 1143 F HA -0.115 4.412 4.527 -0.000 0.000 0.300 1143 F C 1.839 177.638 175.800 -0.001 0.000 1.090 1143 F CA 1.583 59.580 58.000 -0.005 0.000 1.293 1143 F CB -0.201 38.794 39.000 -0.009 0.000 1.013 1143 F HN -0.020 nan 8.300 nan 0.000 0.486 1144 G N -1.158 107.776 108.800 0.222 0.000 2.920 1144 G HA2 0.294 4.254 3.960 0.000 0.000 0.208 1144 G HA3 0.294 4.254 3.960 0.000 0.000 0.208 1144 G C 1.248 176.164 174.900 0.027 0.000 1.159 1144 G CA 0.325 45.499 45.100 0.123 0.000 0.784 1144 G HN 0.924 nan 8.290 nan 0.000 0.535 1145 G N -1.423 107.378 108.800 0.001 0.000 2.176 1145 G HA2 0.114 4.074 3.960 0.000 0.000 0.232 1145 G HA3 0.114 4.074 3.960 0.000 0.000 0.232 1145 G C 0.511 175.416 174.900 0.008 0.000 0.986 1145 G CA 0.102 45.196 45.100 -0.011 0.000 0.643 1145 G HN 1.315 nan 8.290 nan 0.000 0.522 1146 A N -0.076 122.758 122.820 0.024 0.000 2.450 1146 A HA 0.691 5.011 4.320 0.000 0.000 0.255 1146 A C 1.077 178.668 177.584 0.012 0.000 1.096 1146 A CA 1.112 53.163 52.037 0.023 0.000 0.778 1146 A CB 0.372 19.391 19.000 0.032 0.000 1.031 1146 A HN 0.401 nan 8.150 nan 0.000 0.494 1147 K N 0.603 121.007 120.400 0.007 0.000 2.370 1147 K HA 0.106 4.426 4.320 0.000 0.000 0.194 1147 K C 0.264 176.850 176.600 -0.024 0.000 1.070 1147 K CA 0.517 56.802 56.287 -0.004 0.000 0.998 1147 K CB 0.590 33.091 32.500 0.001 0.000 0.911 1147 K HN 0.805 nan 8.250 nan 0.000 0.533 1148 E N 1.586 121.771 120.200 -0.026 0.000 2.235 1148 E HA 0.315 4.665 4.350 0.000 0.000 0.252 1148 E C -1.353 175.181 176.600 -0.111 0.000 0.886 1148 E CA -0.322 56.026 56.400 -0.088 0.000 0.767 1148 E CB 0.823 30.513 29.700 -0.018 0.000 1.205 1148 E HN 0.027 nan 8.360 nan 0.000 0.421 1149 I N 4.176 124.611 120.570 -0.226 0.000 2.509 1149 I HA 0.406 4.576 4.170 0.000 0.000 0.293 1149 I C -1.121 174.806 176.117 -0.317 0.000 1.020 1149 I CA -0.905 60.306 61.300 -0.148 0.000 1.088 1149 I CB 1.334 39.308 38.000 -0.043 0.000 1.267 1149 I HN 0.500 nan 8.210 nan 0.000 0.430 1150 Y N 5.260 125.567 120.300 0.012 0.000 2.499 1150 Y HA 0.661 5.211 4.550 0.000 0.000 0.347 1150 Y C -0.578 175.318 175.900 -0.006 0.000 0.987 1150 Y CA -0.821 57.278 58.100 -0.001 0.000 1.044 1150 Y CB 1.943 40.391 38.460 -0.019 0.000 1.245 1150 Y HN 0.257 nan 8.280 nan 0.000 0.461 1151 L N 2.476 123.790 121.223 0.151 0.000 2.356 1151 L HA 0.571 4.911 4.340 0.000 0.000 0.277 1151 L C -0.690 176.195 176.870 0.025 0.000 0.996 1151 L CA -0.540 54.342 54.840 0.070 0.000 0.822 1151 L CB 2.076 44.188 42.059 0.089 0.000 1.256 1151 L HN 0.649 nan 8.230 nan 0.000 0.413 1152 T N 1.360 115.881 114.554 -0.055 0.000 2.771 1152 T HA 0.218 4.568 4.350 0.000 0.000 0.281 1152 T C -0.312 174.297 174.700 -0.151 0.000 0.982 1152 T CA -0.416 61.612 62.100 -0.120 0.000 0.978 1152 T CB 1.486 70.209 68.868 -0.241 0.000 0.930 1152 T HN 0.403 nan 8.240 nan 0.000 0.447 1153 E N 2.769 122.908 120.200 -0.101 0.000 2.223 1153 E HA 0.270 4.620 4.350 0.000 0.000 0.282 1153 E C 0.449 176.940 176.600 -0.181 0.000 1.046 1153 E CA -0.531 55.809 56.400 -0.101 0.000 0.857 1153 E CB 0.430 30.139 29.700 0.016 0.000 1.055 1153 E HN 0.598 nan 8.360 nan 0.000 0.409 1154 R N 3.120 123.492 120.500 -0.214 0.000 2.615 1154 R HA 0.506 4.846 4.340 0.000 0.000 0.448 1154 R C 0.158 176.360 176.300 -0.163 0.000 1.009 1154 R CA -0.203 55.758 56.100 -0.232 0.000 1.111 1154 R CB 0.104 30.224 30.300 -0.301 0.000 1.461 1154 R HN 0.633 nan 8.270 nan 0.000 0.587 1155 G N -0.040 108.672 108.800 -0.147 0.000 2.662 1155 G HA2 -0.027 3.933 3.960 0.000 0.000 0.686 1155 G HA3 -0.027 3.933 3.960 0.000 0.000 0.686 1155 G C -0.875 173.949 174.900 -0.128 0.000 1.271 1155 G CA -0.457 44.569 45.100 -0.124 0.000 0.816 1155 G HN 0.199 nan 8.290 nan 0.000 0.608 1156 T N 0.817 115.314 114.554 -0.096 0.000 2.900 1156 T HA 0.655 5.005 4.350 0.000 0.000 0.295 1156 T C 0.409 175.125 174.700 0.026 0.000 1.044 1156 T CA -0.054 62.007 62.100 -0.066 0.000 0.995 1156 T CB 1.723 70.537 68.868 -0.090 0.000 1.072 1156 T HN 0.886 nan 8.240 nan 0.000 0.473 1157 T N 2.934 117.524 114.554 0.061 0.000 2.866 1157 T HA 0.166 4.516 4.350 0.000 0.000 0.293 1157 T C -0.764 174.038 174.700 0.170 0.000 1.005 1157 T CA 0.532 62.701 62.100 0.114 0.000 1.162 1157 T CB -0.451 68.487 68.868 0.115 0.000 0.968 1157 T HN 0.423 nan 8.240 nan 0.000 0.530 1158 F N 3.910 123.847 119.950 -0.023 0.000 2.824 1158 F HA 0.521 5.048 4.527 -0.000 0.000 0.375 1158 F C 0.653 176.415 175.800 -0.063 0.000 1.190 1158 F CA 0.050 58.023 58.000 -0.045 0.000 1.180 1158 F CB -0.046 38.930 39.000 -0.039 0.000 1.477 1158 F HN 0.936 nan 8.300 nan 0.000 0.542 1159 G N 2.856 111.429 108.800 -0.378 0.000 2.645 1159 G HA2 -0.284 3.676 3.960 0.000 0.000 0.239 1159 G HA3 -0.284 3.676 3.960 0.000 0.000 0.239 1159 G C -1.324 173.409 174.900 -0.278 0.000 1.331 1159 G CA -0.460 44.352 45.100 -0.480 0.000 0.890 1159 G HN 0.517 nan 8.290 nan 0.000 0.572 1160 Y N 1.495 121.762 120.300 -0.056 0.000 2.310 1160 Y HA 0.447 4.997 4.550 0.000 0.000 0.326 1160 Y C 1.526 177.437 175.900 0.018 0.000 1.151 1160 Y CA -0.378 57.716 58.100 -0.009 0.000 1.195 1160 Y CB 0.881 39.334 38.460 -0.012 0.000 1.210 1160 Y HN 0.653 nan 8.280 nan 0.000 0.483 1161 N N 1.736 120.568 118.700 0.221 0.000 2.721 1161 N HA -0.324 4.416 4.740 0.000 0.000 0.249 1161 N C -0.780 174.811 175.510 0.134 0.000 1.072 1161 N CA 1.044 54.184 53.050 0.150 0.000 0.710 1161 N CB -1.111 37.450 38.487 0.123 0.000 0.993 1161 N HN 0.891 nan 8.380 nan 0.000 0.547 1162 N N -0.414 118.370 118.700 0.141 0.000 2.405 1162 N HA 0.566 5.306 4.740 0.000 0.000 0.274 1162 N C -1.515 174.096 175.510 0.168 0.000 1.170 1162 N CA -0.550 52.592 53.050 0.152 0.000 0.848 1162 N CB 1.599 40.192 38.487 0.177 0.000 1.629 1162 N HN -0.021 nan 8.380 nan 0.000 0.481 1163 L N 1.882 123.187 121.223 0.135 0.000 2.370 1163 L HA 0.699 5.039 4.340 0.000 0.000 0.266 1163 L C -0.796 176.082 176.870 0.014 0.000 1.002 1163 L CA -1.001 53.892 54.840 0.089 0.000 0.818 1163 L CB 2.085 44.169 42.059 0.042 0.000 1.325 1163 L HN 0.276 nan 8.230 nan 0.000 0.418 1164 V N 2.535 122.404 119.914 -0.075 0.000 2.823 1164 V HA 0.574 4.694 4.120 0.000 0.000 0.312 1164 V C -0.840 175.122 176.094 -0.221 0.000 1.072 1164 V CA -0.506 61.646 62.300 -0.247 0.000 0.937 1164 V CB 2.622 34.092 31.823 -0.589 0.000 1.013 1164 V HN 0.412 nan 8.190 nan 0.000 0.430 1165 V N 4.905 124.665 119.914 -0.256 0.000 2.350 1165 V HA 0.388 4.508 4.120 0.000 0.000 0.276 1165 V C -0.355 175.468 176.094 -0.453 0.000 1.028 1165 V CA -0.451 61.614 62.300 -0.390 0.000 0.860 1165 V CB 1.449 32.943 31.823 -0.548 0.000 0.990 1165 V HN 0.911 nan 8.190 nan 0.000 0.453 1166 D N 4.165 124.341 120.400 -0.373 0.000 2.479 1166 D HA 0.245 4.885 4.640 0.000 0.000 0.218 1166 D C 0.736 176.883 176.300 -0.254 0.000 1.131 1166 D CA -0.409 53.451 54.000 -0.234 0.000 0.916 1166 D CB 0.510 41.212 40.800 -0.163 0.000 1.022 1166 D HN 0.404 nan 8.370 nan 0.000 0.515 1167 F N 1.776 121.673 119.950 -0.088 0.000 2.529 1167 F HA -0.040 4.487 4.527 0.000 0.000 0.297 1167 F C 2.230 177.989 175.800 -0.067 0.000 1.114 1167 F CA 0.498 58.443 58.000 -0.091 0.000 1.467 1167 F CB 0.007 38.937 39.000 -0.116 0.000 1.096 1167 F HN 0.263 nan 8.300 nan 0.000 0.586 1168 R N -0.279 120.261 120.500 0.065 0.000 2.237 1168 R HA -0.116 4.224 4.340 0.000 0.000 0.219 1168 R C 2.473 178.782 176.300 0.016 0.000 1.080 1168 R CA 1.178 57.310 56.100 0.052 0.000 0.995 1168 R CB -0.465 29.875 30.300 0.067 0.000 0.875 1168 R HN 0.348 nan 8.270 nan 0.000 0.462 1169 S N 0.614 116.292 115.700 -0.038 0.000 2.399 1169 S HA -0.113 4.357 4.470 0.000 0.000 0.231 1169 S C 1.856 176.425 174.600 -0.051 0.000 1.022 1169 S CA 0.747 58.907 58.200 -0.066 0.000 0.983 1169 S CB -0.130 62.995 63.200 -0.124 0.000 0.803 1169 S HN 0.071 nan 8.310 nan 0.000 0.480 1170 L N 2.722 123.928 121.223 -0.028 0.000 1.989 1170 L HA 0.046 4.386 4.340 0.000 0.000 0.211 1170 L C -0.379 176.446 176.870 -0.075 0.000 1.071 1170 L CA 1.902 56.725 54.840 -0.028 0.000 0.749 1170 L CB -1.593 40.478 42.059 0.020 0.000 0.890 1170 L HN 0.300 nan 8.230 nan 0.000 0.431 1171 P HA -0.104 nan 4.420 nan 0.000 0.222 1171 P C 2.023 179.228 177.300 -0.158 0.000 1.153 1171 P CA 1.400 64.441 63.100 -0.098 0.000 0.798 1171 P CB 0.173 31.841 31.700 -0.053 0.000 0.796 1172 I N -0.498 119.994 120.570 -0.130 0.000 2.163 1172 I HA -0.188 3.982 4.170 0.000 0.000 0.240 1172 I C 2.754 178.568 176.117 -0.505 0.000 1.081 1172 I CA 1.494 62.678 61.300 -0.192 0.000 1.353 1172 I CB -0.645 37.375 38.000 0.033 0.000 1.054 1172 I HN -0.177 nan 8.210 nan 0.000 0.407 1173 M N 0.213 119.619 119.600 -0.324 0.000 2.279 1173 M HA -0.182 4.298 4.480 0.000 0.000 0.264 1173 M C 2.168 178.122 176.300 -0.576 0.000 1.062 1173 M CA 1.266 56.330 55.300 -0.392 0.000 1.099 1173 M CB -0.430 32.145 32.600 -0.043 0.000 1.394 1173 M HN 0.015 nan 8.290 nan 0.000 0.426 1174 K N 1.150 121.318 120.400 -0.386 0.000 2.281 1174 K HA -0.153 4.167 4.320 0.000 0.000 0.203 1174 K C 1.650 178.030 176.600 -0.366 0.000 1.046 1174 K CA 1.483 57.598 56.287 -0.286 0.000 0.938 1174 K CB -0.211 32.175 32.500 -0.190 0.000 0.737 1174 K HN 0.413 nan 8.250 nan 0.000 0.458 1175 Q N -1.276 118.140 119.800 -0.640 0.000 2.226 1175 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 1175 Q C 0.617 176.448 176.000 -0.281 0.000 0.975 1175 Q CA 1.741 57.218 55.803 -0.544 0.000 0.866 1175 Q CB -0.068 28.184 28.738 -0.809 0.000 0.915 1175 Q HN 0.663 nan 8.270 nan 0.000 0.440 1176 W N -2.729 118.574 121.300 0.006 0.000 2.534 1176 W HA 0.705 5.365 4.660 -0.000 0.000 0.339 1176 W C -0.150 176.355 176.519 -0.024 0.000 0.961 1176 W CA -0.171 57.172 57.345 -0.003 0.000 1.545 1176 W CB 0.247 29.712 29.460 0.009 0.000 1.104 1176 W HN -0.106 nan 8.180 nan 0.000 0.538 1177 A N 0.630 123.498 122.820 0.080 0.000 2.566 1177 A HA 0.561 4.881 4.320 0.000 0.000 0.290 1177 A C -1.055 176.502 177.584 -0.045 0.000 1.071 1177 A CA -1.250 50.808 52.037 0.035 0.000 0.658 1177 A CB 0.835 19.903 19.000 0.113 0.000 1.285 1177 A HN 0.021 nan 8.150 nan 0.000 0.427 1178 K N 0.348 120.685 120.400 -0.105 0.000 2.326 1178 K HA 0.502 4.822 4.320 0.000 0.000 0.275 1178 K C -0.778 175.852 176.600 0.051 0.000 1.018 1178 K CA -0.196 56.054 56.287 -0.062 0.000 0.962 1178 K CB 1.161 33.563 32.500 -0.165 0.000 0.953 1178 K HN 0.380 nan 8.250 nan 0.000 0.475 1179 V N 4.613 124.560 119.914 0.056 0.000 2.459 1179 V HA 0.358 4.478 4.120 0.000 0.000 0.295 1179 V C -0.205 175.934 176.094 0.075 0.000 1.029 1179 V CA -0.884 61.453 62.300 0.062 0.000 0.874 1179 V CB 1.442 33.270 31.823 0.010 0.000 0.985 1179 V HN 0.576 nan 8.190 nan 0.000 0.438 1180 I N 4.169 124.779 120.570 0.066 0.000 2.474 1180 I HA 0.373 4.544 4.170 0.000 0.000 0.294 1180 I C -0.866 175.295 176.117 0.073 0.000 1.005 1180 I CA -0.822 60.496 61.300 0.031 0.000 1.113 1180 I CB 1.754 39.735 38.000 -0.032 0.000 1.289 1180 I HN 0.685 nan 8.210 nan 0.000 0.436 1181 Y N 5.120 125.427 120.300 0.012 0.000 2.335 1181 Y HA 0.314 4.864 4.550 0.000 0.000 0.339 1181 Y C 0.053 175.995 175.900 0.070 0.000 0.987 1181 Y CA -0.752 57.369 58.100 0.035 0.000 1.140 1181 Y CB 0.821 39.347 38.460 0.109 0.000 1.173 1181 Y HN 0.503 nan 8.280 nan 0.000 0.486 1182 D N 5.338 125.329 120.400 -0.682 0.000 2.422 1182 D HA 0.210 4.850 4.640 0.000 0.000 0.227 1182 D C 0.621 176.433 176.300 -0.813 0.000 1.190 1182 D CA 0.374 54.077 54.000 -0.494 0.000 0.905 1182 D CB 1.225 41.761 40.800 -0.440 0.000 1.034 1182 D HN 0.830 nan 8.370 nan 0.000 0.507 1183 A N 2.932 125.455 122.820 -0.495 0.000 2.066 1183 A HA -0.106 4.214 4.320 0.000 0.000 0.218 1183 A C 1.918 179.471 177.584 -0.051 0.000 1.157 1183 A CA 1.686 53.595 52.037 -0.214 0.000 0.670 1183 A CB -0.191 18.888 19.000 0.131 0.000 0.804 1183 A HN 0.611 nan 8.150 nan 0.000 0.453 1184 T N -3.958 110.554 114.554 -0.070 0.000 3.033 1184 T HA 0.041 4.391 4.350 0.000 0.000 0.248 1184 T C 1.647 176.251 174.700 -0.160 0.000 1.040 1184 T CA 1.161 63.196 62.100 -0.107 0.000 1.133 1184 T CB -0.513 68.254 68.868 -0.169 0.000 0.895 1184 T HN 0.577 nan 8.240 nan 0.000 0.465 1185 H N 1.302 120.348 119.070 -0.040 0.000 2.470 1185 H HA 0.269 4.825 4.556 0.000 0.000 0.289 1185 H C 2.412 177.691 175.328 -0.080 0.000 1.033 1185 H CA 1.061 57.064 56.048 -0.075 0.000 1.331 1185 H CB 0.009 29.677 29.762 -0.156 0.000 1.414 1185 H HN 0.276 nan 8.280 nan 0.000 0.545 1186 S N 0.241 115.936 115.700 -0.008 0.000 2.469 1186 S HA -0.102 4.368 4.470 0.000 0.000 0.238 1186 S C 1.969 176.604 174.600 0.059 0.000 0.998 1186 S CA 1.145 59.344 58.200 -0.002 0.000 0.957 1186 S CB -0.070 63.128 63.200 -0.002 0.000 0.764 1186 S HN 0.462 nan 8.310 nan 0.000 0.514 1187 V N 0.032 119.997 119.914 0.085 0.000 3.578 1187 V HA 0.227 4.347 4.120 0.000 0.000 0.290 1187 V C 0.585 176.748 176.094 0.115 0.000 1.376 1187 V CA -0.464 61.914 62.300 0.130 0.000 1.083 1187 V CB -0.792 31.149 31.823 0.197 0.000 0.911 1187 V HN 0.495 nan 8.190 nan 0.000 0.433 1188 Q N 1.487 121.338 119.800 0.084 0.000 2.394 1188 Q HA 0.429 4.769 4.340 0.000 0.000 0.248 1188 Q C -0.812 175.244 176.000 0.093 0.000 0.992 1188 Q CA -0.392 55.461 55.803 0.084 0.000 0.888 1188 Q CB 1.297 30.087 28.738 0.086 0.000 1.257 1188 Q HN 0.578 nan 8.270 nan 0.000 0.462 1189 L N 3.777 125.057 121.223 0.094 0.000 2.297 1189 L HA 0.390 4.730 4.340 0.000 0.000 0.277 1189 L C -2.223 174.705 176.870 0.097 0.000 1.040 1189 L CA -2.397 52.502 54.840 0.099 0.000 0.867 1189 L CB 1.179 43.297 42.059 0.098 0.000 1.244 1189 L HN 0.527 nan 8.230 nan 0.000 0.433 1190 P HA -0.037 nan 4.420 nan 0.000 0.258 1190 P C 1.012 178.374 177.300 0.104 0.000 1.172 1190 P CA 0.697 63.868 63.100 0.118 0.000 0.762 1190 P CB 0.645 32.432 31.700 0.145 0.000 0.764 1191 G N 3.464 112.320 108.800 0.092 0.000 2.212 1191 G HA2 -0.321 3.639 3.960 0.000 0.000 0.267 1191 G HA3 -0.321 3.639 3.960 0.000 0.000 0.267 1191 G C 1.288 176.224 174.900 0.060 0.000 1.002 1191 G CA 0.388 45.530 45.100 0.070 0.000 0.729 1191 G HN 0.713 nan 8.290 nan 0.000 0.517 1192 G N -0.722 108.120 108.800 0.068 0.000 2.470 1192 G HA2 0.085 4.045 3.960 0.000 0.000 0.220 1192 G HA3 0.085 4.045 3.960 0.000 0.000 0.220 1192 G C 1.255 176.186 174.900 0.051 0.000 1.121 1192 G CA 1.028 46.167 45.100 0.064 0.000 0.766 1192 G HN 0.519 nan 8.290 nan 0.000 0.553 1193 L N 0.200 121.452 121.223 0.047 0.000 2.769 1193 L HA 0.284 4.624 4.340 0.000 0.000 0.240 1193 L C 1.876 178.766 176.870 0.034 0.000 1.163 1193 L CA 0.967 55.830 54.840 0.038 0.000 0.962 1193 L CB -0.616 41.465 42.059 0.037 0.000 1.258 1193 L HN 0.406 nan 8.230 nan 0.000 0.513 1194 G N 1.777 110.597 108.800 0.033 0.000 5.347 1194 G HA2 -0.365 3.595 3.960 0.000 0.000 0.299 1194 G HA3 -0.365 3.595 3.960 0.000 0.000 0.299 1194 G C 0.781 175.700 174.900 0.032 0.000 1.492 1194 G CA 0.341 45.457 45.100 0.027 0.000 0.991 1194 G HN 0.406 nan 8.290 nan 0.000 0.749 1195 D N 1.765 122.189 120.400 0.040 0.000 2.355 1195 D HA 0.183 4.823 4.640 0.000 0.000 0.218 1195 D C 0.917 177.249 176.300 0.054 0.000 1.004 1195 D CA 1.033 55.063 54.000 0.051 0.000 0.880 1195 D CB 0.352 41.191 40.800 0.065 0.000 0.911 1195 D HN 0.611 nan 8.370 nan 0.000 0.528 1196 K N -0.564 119.866 120.400 0.051 0.000 2.469 1196 K HA 0.443 4.763 4.320 0.000 0.000 0.268 1196 K C -0.961 175.673 176.600 0.057 0.000 1.027 1196 K CA -0.788 55.532 56.287 0.055 0.000 0.893 1196 K CB 2.278 34.809 32.500 0.052 0.000 1.460 1196 K HN -0.213 nan 8.250 nan 0.000 0.449 1197 S N -0.165 115.573 115.700 0.064 0.000 2.646 1197 S HA 0.523 4.993 4.470 0.000 0.000 0.276 1197 S C 0.057 174.693 174.600 0.061 0.000 1.222 1197 S CA -0.751 57.491 58.200 0.070 0.000 1.014 1197 S CB 1.524 64.773 63.200 0.083 0.000 0.991 1197 S HN 0.694 nan 8.310 nan 0.000 0.533 1198 G N -0.247 108.592 108.800 0.065 0.000 2.702 1198 G HA2 0.794 4.754 3.960 0.000 0.000 0.254 1198 G HA3 0.794 4.754 3.960 0.000 0.000 0.254 1198 G C -0.216 174.723 174.900 0.066 0.000 1.380 1198 G CA -0.486 44.651 45.100 0.060 0.000 1.042 1198 G HN 1.029 nan 8.290 nan 0.000 0.557 1199 G N -1.824 107.018 108.800 0.069 0.000 2.411 1199 G HA2 0.459 4.419 3.960 0.000 0.000 0.295 1199 G HA3 0.459 4.419 3.960 0.000 0.000 0.295 1199 G C -1.158 173.797 174.900 0.091 0.000 1.542 1199 G CA -0.843 44.306 45.100 0.080 0.000 0.814 1199 G HN 0.530 nan 8.290 nan 0.000 0.557 1200 M N 1.844 121.526 119.600 0.137 0.000 2.016 1200 M HA 0.319 4.799 4.480 0.000 0.000 0.315 1200 M C 1.327 177.675 176.300 0.080 0.000 0.930 1200 M CA -0.688 54.693 55.300 0.135 0.000 0.899 1200 M CB 1.956 34.760 32.600 0.340 0.000 1.401 1200 M HN 0.685 nan 8.290 nan 0.000 0.386 1201 R N 2.206 122.711 120.500 0.008 0.000 2.170 1201 R HA -0.164 4.176 4.340 0.000 0.000 0.242 1201 R C 1.896 178.169 176.300 -0.045 0.000 1.145 1201 R CA 2.126 58.224 56.100 -0.004 0.000 0.984 1201 R CB 0.161 30.449 30.300 -0.020 0.000 0.869 1201 R HN 0.717 nan 8.270 nan 0.000 0.455 1202 E N -0.256 119.826 120.200 -0.196 0.000 2.333 1202 E HA -0.207 4.143 4.350 0.000 0.000 0.198 1202 E C 0.980 177.382 176.600 -0.330 0.000 1.007 1202 E CA 1.146 57.352 56.400 -0.322 0.000 0.845 1202 E CB -0.256 29.122 29.700 -0.537 0.000 0.766 1202 E HN 0.523 nan 8.360 nan 0.000 0.507 1203 F N 0.412 120.416 119.950 0.090 0.000 2.721 1203 F HA 0.303 4.830 4.527 0.000 0.000 0.301 1203 F C 2.074 177.964 175.800 0.150 0.000 1.096 1203 F CA -0.476 57.586 58.000 0.105 0.000 1.308 1203 F CB 0.066 39.121 39.000 0.091 0.000 1.086 1203 F HN -0.135 nan 8.300 nan 0.000 0.587 1204 I N 0.040 120.775 120.570 0.275 0.000 2.127 1204 I HA -0.363 3.807 4.170 0.000 0.000 0.241 1204 I C 2.466 178.791 176.117 0.348 0.000 1.075 1204 I CA 1.843 63.302 61.300 0.265 0.000 1.334 1204 I CB -0.435 37.659 38.000 0.156 0.000 1.040 1204 I HN 0.196 nan 8.210 nan 0.000 0.405 1205 F N 2.459 122.478 119.950 0.116 0.000 2.075 1205 F HA -0.152 4.376 4.527 0.000 0.000 0.297 1205 F C -0.247 175.613 175.800 0.099 0.000 1.113 1205 F CA 1.075 59.131 58.000 0.094 0.000 1.218 1205 F CB -1.056 37.975 39.000 0.052 0.000 0.984 1205 F HN 0.018 nan 8.300 nan 0.000 0.472 1206 P HA -0.206 nan 4.420 nan 0.000 0.215 1206 P C 1.865 179.192 177.300 0.044 0.000 1.153 1206 P CA 1.619 64.715 63.100 -0.006 0.000 0.853 1206 P CB -0.290 31.453 31.700 0.070 0.000 0.788 1207 L N -0.992 120.340 121.223 0.182 0.000 2.141 1207 L HA -0.085 4.255 4.340 0.000 0.000 0.209 1207 L C 2.771 179.712 176.870 0.119 0.000 1.094 1207 L CA 0.998 55.957 54.840 0.198 0.000 0.763 1207 L CB -0.658 41.633 42.059 0.387 0.000 0.908 1207 L HN -0.093 nan 8.230 nan 0.000 0.437 1208 I N -0.311 120.427 120.570 0.281 0.000 2.439 1208 I HA -0.249 3.921 4.170 0.000 0.000 0.251 1208 I C 2.742 178.932 176.117 0.121 0.000 1.139 1208 I CA 0.968 62.449 61.300 0.301 0.000 1.438 1208 I CB -0.044 38.215 38.000 0.430 0.000 1.085 1208 I HN 0.221 nan 8.210 nan 0.000 0.427 1209 R N 0.610 121.146 120.500 0.060 0.000 2.075 1209 R HA -0.127 4.213 4.340 0.000 0.000 0.232 1209 R C 2.364 178.572 176.300 -0.153 0.000 1.126 1209 R CA 1.419 57.489 56.100 -0.051 0.000 0.963 1209 R CB -0.498 29.695 30.300 -0.178 0.000 0.858 1209 R HN 0.412 nan 8.270 nan 0.000 0.435 1210 A N 1.501 124.153 122.820 -0.279 0.000 1.902 1210 A HA -0.140 4.180 4.320 0.000 0.000 0.217 1210 A C 2.418 179.660 177.584 -0.570 0.000 1.181 1210 A CA 1.755 53.459 52.037 -0.554 0.000 0.623 1210 A CB -0.659 17.757 19.000 -0.974 0.000 0.818 1210 A HN 0.396 nan 8.150 nan 0.000 0.443 1211 A N -0.038 122.530 122.820 -0.419 0.000 1.883 1211 A HA -0.082 4.239 4.320 0.000 0.000 0.217 1211 A C 2.319 179.873 177.584 -0.050 0.000 1.186 1211 A CA 2.565 54.492 52.037 -0.182 0.000 0.624 1211 A CB -1.323 17.504 19.000 -0.289 0.000 0.822 1211 A HN 1.180 nan 8.150 nan 0.000 0.444 1212 V N -2.799 117.116 119.914 0.001 0.000 2.667 1212 V HA 0.099 4.219 4.120 0.000 0.000 0.252 1212 V C 2.440 178.593 176.094 0.098 0.000 1.065 1212 V CA 1.560 63.900 62.300 0.065 0.000 1.083 1212 V CB -1.286 30.559 31.823 0.037 0.000 0.692 1212 V HN 0.508 nan 8.190 nan 0.000 0.468 1213 A N 0.518 123.345 122.820 0.010 0.000 1.897 1213 A HA -0.003 4.317 4.320 0.000 0.000 0.215 1213 A C 2.340 179.988 177.584 0.108 0.000 1.181 1213 A CA 1.893 53.960 52.037 0.051 0.000 0.620 1213 A CB -0.684 18.274 19.000 -0.070 0.000 0.821 1213 A HN 0.405 nan 8.150 nan 0.000 0.443 1214 V N -0.759 119.133 119.914 -0.037 0.000 2.307 1214 V HA 0.240 4.360 4.120 0.000 0.000 0.245 1214 V C 1.346 177.363 176.094 -0.129 0.000 1.045 1214 V CA 1.417 63.690 62.300 -0.045 0.000 1.024 1214 V CB -1.284 30.497 31.823 -0.070 0.000 0.651 1214 V HN 1.280 nan 8.190 nan 0.000 0.449 1215 G N -0.548 108.109 108.800 -0.239 0.000 3.326 1215 G HA2 0.097 4.057 3.960 0.000 0.000 0.681 1215 G HA3 0.097 4.057 3.960 0.000 0.000 0.681 1215 G C -0.770 173.932 174.900 -0.330 0.000 1.255 1215 G CA -0.670 44.002 45.100 -0.713 0.000 0.976 1215 G HN 1.035 nan 8.290 nan 0.000 0.563 1216 C N 0.203 119.422 119.300 -0.135 0.000 3.323 1216 C HA 0.879 5.339 4.460 0.000 0.000 0.324 1216 C C 0.548 175.617 174.990 0.132 0.000 1.428 1216 C CA -0.467 58.564 59.018 0.022 0.000 1.368 1216 C CB 1.802 29.614 27.740 0.120 0.000 1.731 1216 C HN 0.657 nan 8.230 nan 0.000 0.455 1217 D N 0.275 120.713 120.400 0.064 0.000 2.349 1217 D HA 0.407 5.047 4.640 0.000 0.000 0.214 1217 D C 0.739 176.840 176.300 -0.333 0.000 1.063 1217 D CA 1.211 55.228 54.000 0.028 0.000 0.847 1217 D CB 0.987 41.821 40.800 0.057 0.000 0.933 1217 D HN 1.091 nan 8.370 nan 0.000 0.513 1218 G N 0.199 108.697 108.800 -0.505 0.000 2.328 1218 G HA2 0.397 4.357 3.960 0.000 0.000 0.295 1218 G HA3 0.397 4.357 3.960 0.000 0.000 0.295 1218 G C -1.508 173.154 174.900 -0.396 0.000 1.413 1218 G CA -0.442 44.043 45.100 -1.025 0.000 0.817 1218 G HN 0.053 nan 8.290 nan 0.000 0.546 1219 V N -2.212 117.518 119.914 -0.307 0.000 2.962 1219 V HA 0.903 5.023 4.120 0.000 0.000 0.313 1219 V C -1.146 174.955 176.094 0.012 0.000 1.099 1219 V CA -1.242 61.074 62.300 0.027 0.000 0.971 1219 V CB 1.909 33.855 31.823 0.205 0.000 1.028 1219 V HN 1.337 nan 8.190 nan 0.000 0.430 1220 F N 4.356 124.232 119.950 -0.123 0.000 2.449 1220 F HA 0.896 5.423 4.527 0.000 0.000 0.342 1220 F C -0.571 175.154 175.800 -0.126 0.000 1.127 1220 F CA -1.043 56.874 58.000 -0.139 0.000 0.975 1220 F CB 1.829 40.739 39.000 -0.150 0.000 1.146 1220 F HN 0.622 nan 8.300 nan 0.000 0.444 1221 M N 5.664 125.052 119.600 -0.353 0.000 2.267 1221 M HA 0.322 4.802 4.480 0.000 0.000 0.289 1221 M C -1.131 174.928 176.300 -0.401 0.000 1.043 1221 M CA -0.583 54.574 55.300 -0.240 0.000 0.928 1221 M CB 2.615 35.142 32.600 -0.122 0.000 1.613 1221 M HN 0.514 nan 8.290 nan 0.000 0.450 1222 E N 1.505 121.533 120.200 -0.288 0.000 2.249 1222 E HA 0.463 4.813 4.350 0.000 0.000 0.280 1222 E C -0.589 175.916 176.600 -0.158 0.000 1.016 1222 E CA -0.295 55.951 56.400 -0.257 0.000 0.830 1222 E CB 2.087 31.681 29.700 -0.176 0.000 1.081 1222 E HN 0.490 nan 8.360 nan 0.000 0.395 1223 T N 2.094 116.566 114.554 -0.136 0.000 2.912 1223 T HA 0.235 4.585 4.350 0.000 0.000 0.299 1223 T C -1.693 173.009 174.700 0.004 0.000 1.052 1223 T CA -0.648 61.413 62.100 -0.064 0.000 0.996 1223 T CB 1.200 70.018 68.868 -0.084 0.000 1.070 1223 T HN 0.457 nan 8.240 nan 0.000 0.465 1224 H N 3.664 122.695 119.070 -0.066 0.000 2.894 1224 H HA 0.374 4.930 4.556 0.000 0.000 0.367 1224 H C -2.434 172.875 175.328 -0.032 0.000 1.144 1224 H CA -1.754 54.269 56.048 -0.042 0.000 1.180 1224 H CB 2.737 32.475 29.762 -0.039 0.000 1.758 1224 H HN 0.329 nan 8.280 nan 0.000 0.541 1225 P HA -0.117 nan 4.420 nan 0.000 0.216 1225 P C -0.690 176.714 177.300 0.174 0.000 1.153 1225 P CA 1.564 64.700 63.100 0.060 0.000 0.858 1225 P CB 0.388 32.068 31.700 -0.033 0.000 0.789 1226 E N -2.556 117.890 120.200 0.409 0.000 2.914 1226 E HA 0.156 4.506 4.350 0.000 0.000 0.246 1226 E C -2.231 174.339 176.600 -0.050 0.000 1.146 1226 E CA -1.645 54.850 56.400 0.157 0.000 0.803 1226 E CB 1.093 30.856 29.700 0.105 0.000 1.409 1226 E HN 0.059 nan 8.360 nan 0.000 0.392 1227 P HA -0.322 nan 4.420 nan 0.000 0.218 1227 P C 1.216 178.379 177.300 -0.228 0.000 1.154 1227 P CA 1.573 64.545 63.100 -0.214 0.000 0.872 1227 P CB 0.159 31.808 31.700 -0.084 0.000 0.790 1228 E N 0.173 120.293 120.200 -0.133 0.000 2.267 1228 E HA -0.201 4.149 4.350 0.000 0.000 0.197 1228 E C 1.334 177.861 176.600 -0.121 0.000 0.998 1228 E CA 1.164 57.504 56.400 -0.101 0.000 0.830 1228 E CB -0.632 29.034 29.700 -0.057 0.000 0.751 1228 E HN 0.301 nan 8.360 nan 0.000 0.491 1229 K N 0.500 120.797 120.400 -0.172 0.000 2.367 1229 K HA 0.274 4.594 4.320 0.000 0.000 0.194 1229 K C 0.564 177.024 176.600 -0.235 0.000 1.027 1229 K CA 0.169 56.368 56.287 -0.147 0.000 1.075 1229 K CB 0.685 33.147 32.500 -0.064 0.000 0.845 1229 K HN 0.124 nan 8.250 nan 0.000 0.529 1230 A N 1.216 123.771 122.820 -0.441 0.000 2.555 1230 A HA 0.006 4.326 4.320 0.000 0.000 0.233 1230 A C 0.925 178.392 177.584 -0.195 0.000 1.060 1230 A CA 0.223 52.001 52.037 -0.432 0.000 0.759 1230 A CB 0.083 18.812 19.000 -0.452 0.000 0.995 1230 A HN 0.284 nan 8.150 nan 0.000 0.506 1231 L N 1.105 122.228 121.223 -0.167 0.000 2.592 1231 L HA 0.133 4.473 4.340 0.000 0.000 0.227 1231 L C 0.645 177.522 176.870 0.011 0.000 1.127 1231 L CA 0.776 55.519 54.840 -0.162 0.000 0.884 1231 L CB -0.535 41.194 42.059 -0.551 0.000 1.065 1231 L HN 0.802 nan 8.230 nan 0.000 0.457 1232 S N -2.630 113.084 115.700 0.024 0.000 2.533 1232 S HA 0.317 4.787 4.470 0.000 0.000 0.271 1232 S C -0.513 174.107 174.600 0.034 0.000 1.143 1232 S CA -0.825 57.423 58.200 0.079 0.000 0.891 1232 S CB 1.960 65.255 63.200 0.158 0.000 1.105 1232 S HN 0.147 nan 8.310 nan 0.000 0.468 1233 D N 0.683 121.105 120.400 0.037 0.000 2.708 1233 D HA -0.186 4.454 4.640 0.000 0.000 0.236 1233 D C 1.216 177.496 176.300 -0.033 0.000 1.146 1233 D CA 1.057 55.062 54.000 0.009 0.000 0.662 1233 D CB -1.260 39.541 40.800 0.001 0.000 1.059 1233 D HN 0.901 nan 8.370 nan 0.000 0.428 1234 A N -0.552 122.242 122.820 -0.043 0.000 2.019 1234 A HA -0.131 4.189 4.320 0.000 0.000 0.219 1234 A C 2.283 179.832 177.584 -0.059 0.000 1.164 1234 A CA 1.741 53.729 52.037 -0.082 0.000 0.644 1234 A CB 0.047 19.000 19.000 -0.079 0.000 0.805 1234 A HN 0.304 nan 8.150 nan 0.000 0.449 1235 S N -1.060 114.622 115.700 -0.029 0.000 2.496 1235 S HA -0.030 4.441 4.470 0.000 0.000 0.224 1235 S C 1.764 176.355 174.600 -0.015 0.000 0.996 1235 S CA 1.350 59.540 58.200 -0.015 0.000 0.927 1235 S CB -0.043 63.161 63.200 0.007 0.000 0.774 1235 S HN 0.900 nan 8.310 nan 0.000 0.524 1236 T N -1.341 113.196 114.554 -0.028 0.000 2.975 1236 T HA 0.237 4.587 4.350 0.000 0.000 0.257 1236 T C 0.363 175.027 174.700 -0.059 0.000 1.003 1236 T CA -0.333 61.745 62.100 -0.036 0.000 0.932 1236 T CB -0.024 68.814 68.868 -0.051 0.000 1.087 1236 T HN 0.129 nan 8.240 nan 0.000 0.512 1237 Q N 1.299 121.061 119.800 -0.064 0.000 2.337 1237 Q HA 0.382 4.722 4.340 0.000 0.000 0.270 1237 Q C -0.761 175.215 176.000 -0.041 0.000 1.002 1237 Q CA -0.467 55.300 55.803 -0.060 0.000 0.888 1237 Q CB 1.236 29.952 28.738 -0.037 0.000 1.222 1237 Q HN 0.331 nan 8.270 nan 0.000 0.400 1238 L N 5.036 126.233 121.223 -0.043 0.000 2.349 1238 L HA 0.277 4.617 4.340 0.000 0.000 0.275 1238 L C -2.376 174.482 176.870 -0.020 0.000 1.115 1238 L CA -1.545 53.272 54.840 -0.038 0.000 0.820 1238 L CB 0.705 42.730 42.059 -0.055 0.000 1.135 1238 L HN 0.380 nan 8.230 nan 0.000 0.445 1239 P HA -0.030 nan 4.420 nan 0.000 0.267 1239 P C 0.415 177.709 177.300 -0.011 0.000 1.205 1239 P CA -0.137 62.963 63.100 -0.001 0.000 0.765 1239 P CB 0.646 32.341 31.700 -0.009 0.000 0.828 1240 L N 4.735 125.957 121.223 -0.001 0.000 2.129 1240 L HA -0.246 4.094 4.340 0.000 0.000 0.212 1240 L C 1.977 178.834 176.870 -0.021 0.000 1.087 1240 L CA 2.439 57.267 54.840 -0.019 0.000 0.757 1240 L CB -1.331 40.713 42.059 -0.025 0.000 0.896 1240 L HN 0.377 nan 8.230 nan 0.000 0.434 1241 S N -1.929 113.761 115.700 -0.016 0.000 2.447 1241 S HA -0.205 4.265 4.470 0.000 0.000 0.233 1241 S C 1.755 176.342 174.600 -0.021 0.000 1.006 1241 S CA 1.035 59.226 58.200 -0.016 0.000 0.957 1241 S CB -0.521 62.672 63.200 -0.011 0.000 0.773 1241 S HN 0.702 nan 8.310 nan 0.000 0.507 1242 Q N -0.083 119.696 119.800 -0.035 0.000 2.424 1242 Q HA 0.267 4.607 4.340 0.000 0.000 0.204 1242 Q C 1.811 177.765 176.000 -0.077 0.000 0.933 1242 Q CA 0.111 55.877 55.803 -0.062 0.000 0.929 1242 Q CB -0.196 28.492 28.738 -0.083 0.000 1.037 1242 Q HN 0.450 nan 8.270 nan 0.000 0.511 1243 L N 1.616 122.812 121.223 -0.044 0.000 1.989 1243 L HA -0.254 4.087 4.340 0.000 0.000 0.211 1243 L C 2.270 179.149 176.870 0.015 0.000 1.071 1243 L CA 2.105 56.929 54.840 -0.026 0.000 0.749 1243 L CB -0.437 41.621 42.059 -0.001 0.000 0.890 1243 L HN 0.231 nan 8.230 nan 0.000 0.431 1244 E N -1.071 119.171 120.200 0.070 0.000 2.070 1244 E HA -0.224 4.126 4.350 0.000 0.000 0.197 1244 E C 2.076 178.757 176.600 0.135 0.000 1.004 1244 E CA 1.374 57.887 56.400 0.189 0.000 0.805 1244 E CB -0.588 29.215 29.700 0.172 0.000 0.744 1244 E HN 0.597 nan 8.360 nan 0.000 0.451 1245 G N 1.254 110.077 108.800 0.037 0.000 2.422 1245 G HA2 -0.199 3.761 3.960 0.000 0.000 0.218 1245 G HA3 -0.199 3.761 3.960 0.000 0.000 0.218 1245 G C 1.560 176.401 174.900 -0.097 0.000 1.146 1245 G CA 0.778 45.876 45.100 -0.003 0.000 0.769 1245 G HN 0.231 nan 8.290 nan 0.000 0.547 1246 I N 1.066 121.510 120.570 -0.211 0.000 2.179 1246 I HA -0.082 4.088 4.170 0.000 0.000 0.242 1246 I C 2.806 178.832 176.117 -0.152 0.000 1.088 1246 I CA 0.894 61.992 61.300 -0.337 0.000 1.357 1246 I CB -0.928 36.868 38.000 -0.339 0.000 1.051 1246 I HN 0.189 nan 8.210 nan 0.000 0.409 1247 I N 0.659 121.139 120.570 -0.150 0.000 2.226 1247 I HA -0.290 3.880 4.170 0.000 0.000 0.245 1247 I C 2.585 178.482 176.117 -0.367 0.000 1.100 1247 I CA 1.335 62.470 61.300 -0.274 0.000 1.374 1247 I CB -0.377 37.364 38.000 -0.432 0.000 1.057 1247 I HN 0.192 nan 8.210 nan 0.000 0.413 1248 E N 1.720 121.772 120.200 -0.247 0.000 2.058 1248 E HA -0.231 4.119 4.350 0.000 0.000 0.194 1248 E C 2.104 178.693 176.600 -0.018 0.000 0.997 1248 E CA 1.886 58.250 56.400 -0.060 0.000 0.801 1248 E CB -0.223 29.582 29.700 0.175 0.000 0.746 1248 E HN 0.408 nan 8.360 nan 0.000 0.450 1249 A N 1.248 124.089 122.820 0.034 0.000 1.883 1249 A HA -0.163 4.157 4.320 0.000 0.000 0.217 1249 A C 2.405 180.031 177.584 0.071 0.000 1.186 1249 A CA 1.976 54.087 52.037 0.124 0.000 0.624 1249 A CB -1.089 18.126 19.000 0.358 0.000 0.822 1249 A HN 0.550 nan 8.150 nan 0.000 0.444 1250 I N -2.727 117.862 120.570 0.032 0.000 2.394 1250 I HA -0.127 4.043 4.170 0.000 0.000 0.251 1250 I C 2.116 178.130 176.117 -0.173 0.000 1.136 1250 I CA 1.129 62.412 61.300 -0.028 0.000 1.425 1250 I CB -0.506 37.501 38.000 0.011 0.000 1.079 1250 I HN 0.198 nan 8.210 nan 0.000 0.425 1251 L N 1.114 122.212 121.223 -0.208 0.000 2.056 1251 L HA -0.128 4.212 4.340 0.000 0.000 0.207 1251 L C 2.697 179.485 176.870 -0.136 0.000 1.078 1251 L CA 1.505 56.202 54.840 -0.239 0.000 0.749 1251 L CB -0.564 41.380 42.059 -0.192 0.000 0.901 1251 L HN 0.268 nan 8.230 nan 0.000 0.433 1252 E N 0.316 120.474 120.200 -0.070 0.000 2.051 1252 E HA -0.203 4.147 4.350 0.000 0.000 0.192 1252 E C 2.274 178.845 176.600 -0.049 0.000 0.991 1252 E CA 1.229 57.607 56.400 -0.036 0.000 0.799 1252 E CB -0.060 29.640 29.700 0.001 0.000 0.748 1252 E HN 0.471 nan 8.360 nan 0.000 0.449 1253 I N 0.721 121.263 120.570 -0.047 0.000 2.252 1253 I HA -0.242 3.928 4.170 0.000 0.000 0.245 1253 I C 2.718 178.802 176.117 -0.055 0.000 1.102 1253 I CA 0.893 62.167 61.300 -0.043 0.000 1.385 1253 I CB -0.270 37.712 38.000 -0.030 0.000 1.064 1253 I HN 0.040 nan 8.210 nan 0.000 0.414 1254 R N 1.295 121.740 120.500 -0.092 0.000 2.083 1254 R HA -0.261 4.079 4.340 0.000 0.000 0.237 1254 R C 2.236 178.454 176.300 -0.136 0.000 1.137 1254 R CA 2.038 58.087 56.100 -0.085 0.000 0.951 1254 R CB -0.163 29.984 30.300 -0.254 0.000 0.851 1254 R HN 0.206 nan 8.270 nan 0.000 0.434 1255 E N 0.189 120.309 120.200 -0.133 0.000 2.038 1255 E HA -0.166 4.184 4.350 0.000 0.000 0.195 1255 E C 1.841 178.351 176.600 -0.150 0.000 1.000 1255 E CA 1.643 57.964 56.400 -0.132 0.000 0.803 1255 E CB -0.505 29.142 29.700 -0.088 0.000 0.750 1255 E HN 0.206 nan 8.360 nan 0.000 0.448 1256 V N 0.000 119.852 119.914 -0.104 0.000 2.515 1256 V HA -0.126 3.994 4.120 0.000 0.000 0.250 1256 V C 2.013 178.063 176.094 -0.074 0.000 1.058 1256 V CA 2.111 64.366 62.300 -0.075 0.000 1.064 1256 V CB -0.422 31.384 31.823 -0.028 0.000 0.675 1256 V HN 0.440 nan 8.190 nan 0.000 0.461 1257 A N -0.109 122.645 122.820 -0.110 0.000 2.021 1257 A HA -0.055 4.265 4.320 0.000 0.000 0.216 1257 A C 2.466 179.735 177.584 -0.526 0.000 1.163 1257 A CA 1.489 53.466 52.037 -0.100 0.000 0.676 1257 A CB -0.687 18.318 19.000 0.008 0.000 0.818 1257 A HN 0.816 nan 8.150 nan 0.000 0.453 1258 S N 1.890 117.098 115.700 -0.818 0.000 2.389 1258 S HA -0.347 4.123 4.470 0.000 0.000 0.231 1258 S C 1.862 176.000 174.600 -0.769 0.000 1.052 1258 S CA 1.883 59.350 58.200 -1.222 0.000 1.053 1258 S CB -0.724 62.137 63.200 -0.565 0.000 0.886 1258 S HN 0.799 nan 8.310 nan 0.000 0.456 1259 K N 0.360 120.406 120.400 -0.591 0.000 2.360 1259 K HA -0.083 4.237 4.320 0.000 0.000 0.201 1259 K C 1.110 177.363 176.600 -0.580 0.000 1.046 1259 K CA 1.302 57.245 56.287 -0.573 0.000 0.945 1259 K CB -0.508 31.579 32.500 -0.689 0.000 0.750 1259 K HN 0.619 nan 8.250 nan 0.000 0.464 1260 Y N 0.064 120.252 120.300 -0.186 0.000 2.458 1260 Y HA 0.192 4.742 4.550 -0.000 0.000 0.256 1260 Y C 0.020 175.961 175.900 0.069 0.000 1.159 1260 Y CA -1.044 57.021 58.100 -0.059 0.000 1.261 1260 Y CB 0.154 38.583 38.460 -0.050 0.000 1.119 1260 Y HN -0.085 nan 8.280 nan 0.000 0.524 1261 Y N 2.321 122.664 120.300 0.072 0.000 2.632 1261 Y HA -0.002 4.548 4.550 0.000 0.000 0.329 1261 Y C 0.514 176.434 175.900 0.033 0.000 1.174 1261 Y CA -0.790 57.337 58.100 0.045 0.000 1.469 1261 Y CB 0.392 38.865 38.460 0.021 0.000 1.242 1261 Y HN 0.093 nan 8.280 nan 0.000 0.540 1262 E N 1.634 121.943 120.200 0.183 0.000 2.383 1262 E HA 0.092 4.442 4.350 0.000 0.000 0.264 1262 E C -0.396 176.243 176.600 0.064 0.000 1.050 1262 E CA -0.041 56.416 56.400 0.096 0.000 0.896 1262 E CB 0.535 30.270 29.700 0.057 0.000 0.982 1262 E HN 0.393 nan 8.360 nan 0.000 0.424 1263 T N 3.074 117.654 114.554 0.044 0.000 2.780 1263 T HA 0.355 4.705 4.350 0.000 0.000 0.294 1263 T C 0.693 175.394 174.700 0.002 0.000 0.949 1263 T CA -0.551 61.564 62.100 0.025 0.000 1.074 1263 T CB -0.082 68.800 68.868 0.023 0.000 0.910 1263 T HN 0.365 nan 8.240 nan 0.000 0.501 1264 I N 0.000 120.561 120.570 -0.015 0.000 2.984 1264 I HA 0.000 4.170 4.170 0.000 0.000 0.288 1264 I CA 0.000 61.276 61.300 -0.040 0.000 1.566 1264 I CB 0.000 37.954 38.000 -0.077 0.000 1.214 1264 I HN 0.000 nan 8.210 nan 0.000 0.494