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 1y60_1_B DATA FIRST_RESID 1002 DATA SEQUENCE AKITKVQVGE ALVGDGNEVA HIDLIIGPRG SPAETAFCNG LVNNKHGFTS DATA SEQUENCE LLAVIAPNLP CKPNTLMFNK VTINDARQAV QMFGPAQHGV AMAVQDAVAE DATA SEQUENCE GIIPADEADD LYVLVGVFIH WEAADDAKIQ KYNYEATKLS IQRAVNGEPK DATA SEQUENCE ASVVTEQRKS ATHPFAAN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1002 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1002 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1002 A CB 0.000 19.000 19.000 0.001 0.000 0.831 1003 K N -2.462 117.938 120.400 -0.000 0.000 6.450 1003 K HA -0.086 4.233 4.320 -0.001 0.000 0.414 1003 K C -0.995 175.606 176.600 0.002 0.000 0.857 1003 K CA 1.595 57.882 56.287 -0.000 0.000 1.772 1003 K CB -1.760 30.738 32.500 -0.003 0.000 0.508 1003 K HN 0.956 nan 8.250 nan 0.000 0.613 1004 I N 3.141 123.712 120.570 0.002 0.000 2.317 1004 I HA 0.258 4.428 4.170 -0.001 0.000 0.286 1004 I C 0.631 176.754 176.117 0.011 0.000 1.119 1004 I CA 0.374 61.678 61.300 0.007 0.000 1.228 1004 I CB 1.132 39.135 38.000 0.005 0.000 1.476 1004 I HN 0.522 nan 8.210 nan 0.000 0.514 1005 T N 0.887 115.448 114.554 0.012 0.000 3.145 1005 T HA 0.291 4.640 4.350 -0.001 0.000 0.255 1005 T C 0.282 174.993 174.700 0.018 0.000 1.039 1005 T CA -0.276 61.832 62.100 0.014 0.000 0.928 1005 T CB -0.123 68.751 68.868 0.010 0.000 1.029 1005 T HN 0.561 nan 8.240 nan 0.000 0.554 1006 K N -0.681 119.732 120.400 0.021 0.000 2.617 1006 K HA 0.608 4.928 4.320 -0.001 0.000 0.293 1006 K C -1.532 175.086 176.600 0.030 0.000 1.034 1006 K CA -1.150 55.151 56.287 0.024 0.000 0.884 1006 K CB 1.050 33.560 32.500 0.018 0.000 1.541 1006 K HN -0.134 nan 8.250 nan 0.000 0.409 1007 V N 2.256 122.189 119.914 0.031 0.000 2.585 1007 V HA 0.088 4.207 4.120 -0.001 0.000 0.296 1007 V C -0.276 175.838 176.094 0.033 0.000 1.035 1007 V CA 0.178 62.501 62.300 0.038 0.000 1.084 1007 V CB 0.654 32.498 31.823 0.035 0.000 0.953 1007 V HN 0.533 nan 8.190 nan 0.000 0.483 1008 Q N 3.252 123.074 119.800 0.038 0.000 2.394 1008 Q HA 0.614 4.954 4.340 -0.001 0.000 0.273 1008 Q C -1.215 174.809 176.000 0.039 0.000 1.089 1008 Q CA -0.651 55.171 55.803 0.031 0.000 0.812 1008 Q CB 2.790 31.543 28.738 0.025 0.000 1.353 1008 Q HN 0.507 nan 8.270 nan 0.000 0.438 1009 V N 0.614 120.549 119.914 0.034 0.000 2.495 1009 V HA 0.822 4.941 4.120 -0.001 0.000 0.298 1009 V C 0.186 176.299 176.094 0.031 0.000 1.031 1009 V CA -0.563 61.761 62.300 0.040 0.000 0.871 1009 V CB 1.804 33.649 31.823 0.037 0.000 0.988 1009 V HN 0.845 nan 8.190 nan 0.000 0.432 1010 G N 2.690 111.511 108.800 0.035 0.000 2.569 1010 G HA2 0.770 4.730 3.960 -0.001 0.000 0.300 1010 G HA3 0.770 4.730 3.960 -0.001 0.000 0.300 1010 G C -1.424 173.494 174.900 0.031 0.000 1.269 1010 G CA -0.294 44.821 45.100 0.024 0.000 0.959 1010 G HN 0.587 nan 8.290 nan 0.000 0.478 1011 E N -0.703 119.514 120.200 0.027 0.000 2.390 1011 E HA 0.628 4.977 4.350 -0.001 0.000 0.280 1011 E C -1.667 174.957 176.600 0.040 0.000 0.992 1011 E CA -0.747 55.685 56.400 0.054 0.000 0.790 1011 E CB 2.179 31.918 29.700 0.064 0.000 1.248 1011 E HN 1.330 nan 8.360 nan 0.000 0.447 1012 A N 3.110 125.971 122.820 0.069 0.000 2.583 1012 A HA 0.529 4.848 4.320 -0.001 0.000 0.298 1012 A C -2.058 175.461 177.584 -0.108 0.000 1.055 1012 A CA -0.650 51.368 52.037 -0.032 0.000 0.714 1012 A CB 0.937 19.912 19.000 -0.042 0.000 1.277 1012 A HN 0.484 nan 8.150 nan 0.000 0.406 1013 L N 2.523 123.559 121.223 -0.313 0.000 2.333 1013 L HA 0.873 5.212 4.340 -0.001 0.000 0.280 1013 L C -1.541 175.169 176.870 -0.266 0.000 1.004 1013 L CA -0.689 53.880 54.840 -0.452 0.000 0.820 1013 L CB 1.624 43.200 42.059 -0.806 0.000 1.247 1013 L HN 0.583 nan 8.230 nan 0.000 0.416 1014 V N 4.693 124.484 119.914 -0.206 0.000 2.760 1014 V HA 0.964 5.083 4.120 -0.001 0.000 0.309 1014 V C 0.349 176.180 176.094 -0.438 0.000 1.077 1014 V CA 0.247 62.406 62.300 -0.234 0.000 0.910 1014 V CB 1.274 33.026 31.823 -0.119 0.000 1.008 1014 V HN 1.129 nan 8.190 nan 0.000 0.424 1015 G N 4.290 112.684 108.800 -0.676 0.000 2.466 1015 G HA2 0.266 4.226 3.960 -0.001 0.000 0.316 1015 G HA3 0.266 4.226 3.960 -0.001 0.000 0.316 1015 G C -1.312 173.227 174.900 -0.600 0.000 1.270 1015 G CA 0.175 44.473 45.100 -1.337 0.000 0.982 1015 G HN 1.344 nan 8.290 nan 0.000 0.506 1016 D N -2.320 117.842 120.400 -0.397 0.000 2.779 1016 D HA 0.750 5.389 4.640 -0.001 0.000 0.331 1016 D C 0.845 177.170 176.300 0.042 0.000 1.331 1016 D CA 0.914 54.851 54.000 -0.105 0.000 0.866 1016 D CB 0.546 41.299 40.800 -0.077 0.000 1.409 1016 D HN 2.308 nan 8.370 nan 0.000 0.486 1017 G N -0.312 108.501 108.800 0.021 0.000 2.641 1017 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.254 1017 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.254 1017 G C 0.320 175.220 174.900 -0.000 0.000 1.315 1017 G CA 0.271 45.380 45.100 0.016 0.000 0.907 1017 G HN 0.634 nan 8.290 nan 0.000 0.572 1018 N N 0.665 119.334 118.700 -0.050 0.000 2.512 1018 N HA 0.002 4.741 4.740 -0.001 0.000 0.183 1018 N C 1.738 177.258 175.510 0.017 0.000 1.073 1018 N CA 1.440 54.420 53.050 -0.115 0.000 0.911 1018 N CB 0.048 38.418 38.487 -0.195 0.000 0.964 1018 N HN 0.606 nan 8.380 nan 0.000 0.447 1019 E N 0.162 120.420 120.200 0.098 0.000 2.479 1019 E HA 0.065 4.415 4.350 -0.001 0.000 0.193 1019 E C 0.173 176.969 176.600 0.328 0.000 1.049 1019 E CA -0.214 56.285 56.400 0.165 0.000 0.870 1019 E CB 0.322 30.093 29.700 0.117 0.000 0.944 1019 E HN -0.055 nan 8.360 nan 0.000 0.492 1020 V N 1.314 121.392 119.914 0.273 0.000 2.681 1020 V HA 0.068 4.188 4.120 -0.001 0.000 0.306 1020 V C 0.051 176.332 176.094 0.310 0.000 1.077 1020 V CA 0.247 62.663 62.300 0.192 0.000 1.224 1020 V CB 0.193 32.076 31.823 0.101 0.000 0.879 1020 V HN 0.259 nan 8.190 nan 0.000 0.494 1021 A N 6.106 129.055 122.820 0.216 0.000 2.312 1021 A HA 0.665 4.984 4.320 -0.001 0.000 0.326 1021 A C -0.455 177.252 177.584 0.206 0.000 1.172 1021 A CA -0.436 51.757 52.037 0.260 0.000 0.821 1021 A CB 0.563 19.688 19.000 0.210 0.000 1.166 1021 A HN 1.132 nan 8.150 nan 0.000 0.493 1022 H N 2.145 121.312 119.070 0.161 0.000 3.108 1022 H HA 0.436 4.992 4.556 -0.000 0.000 0.329 1022 H C -1.424 173.933 175.328 0.049 0.000 0.978 1022 H CA -0.795 55.271 56.048 0.029 0.000 1.413 1022 H CB 0.682 30.377 29.762 -0.111 0.000 1.670 1022 H HN 0.483 nan 8.280 nan 0.000 0.512 1023 I N 4.105 124.825 120.570 0.249 0.000 2.359 1023 I HA 0.177 4.346 4.170 -0.001 0.000 0.294 1023 I C -0.428 175.727 176.117 0.064 0.000 0.987 1023 I CA -0.472 60.885 61.300 0.093 0.000 1.225 1023 I CB 1.503 39.529 38.000 0.043 0.000 1.366 1023 I HN 0.691 nan 8.210 nan 0.000 0.466 1024 D N 6.466 126.865 120.400 -0.001 0.000 2.408 1024 D HA 0.625 5.264 4.640 -0.001 0.000 0.243 1024 D C -0.645 175.684 176.300 0.049 0.000 1.075 1024 D CA -0.127 53.885 54.000 0.021 0.000 0.832 1024 D CB 2.211 43.028 40.800 0.028 0.000 1.162 1024 D HN 0.349 nan 8.370 nan 0.000 0.515 1025 L N 2.486 123.748 121.223 0.065 0.000 2.371 1025 L HA 0.670 5.010 4.340 -0.001 0.000 0.262 1025 L C -1.604 175.327 176.870 0.103 0.000 1.006 1025 L CA -0.658 54.231 54.840 0.082 0.000 0.818 1025 L CB 1.714 43.799 42.059 0.042 0.000 1.354 1025 L HN 0.351 nan 8.230 nan 0.000 0.415 1026 I N 4.551 125.202 120.570 0.135 0.000 2.582 1026 I HA 0.514 4.684 4.170 -0.001 0.000 0.292 1026 I C -1.088 175.103 176.117 0.124 0.000 1.066 1026 I CA -0.553 60.820 61.300 0.121 0.000 1.053 1026 I CB 2.358 40.440 38.000 0.137 0.000 1.241 1026 I HN 0.526 nan 8.210 nan 0.000 0.421 1027 I N 3.800 124.427 120.570 0.096 0.000 2.686 1027 I HA 0.863 5.032 4.170 -0.001 0.000 0.295 1027 I C -0.816 175.353 176.117 0.086 0.000 1.114 1027 I CA -0.073 61.284 61.300 0.095 0.000 1.038 1027 I CB 2.197 40.233 38.000 0.061 0.000 1.238 1027 I HN 0.696 nan 8.210 nan 0.000 0.420 1028 G N 6.176 115.040 108.800 0.105 0.000 2.601 1028 G HA2 0.528 4.488 3.960 -0.001 0.000 0.291 1028 G HA3 0.528 4.488 3.960 -0.001 0.000 0.291 1028 G C -3.413 171.563 174.900 0.126 0.000 1.456 1028 G CA -0.799 44.357 45.100 0.095 0.000 0.804 1028 G HN 0.352 nan 8.290 nan 0.000 0.499 1029 P HA 0.335 nan 4.420 nan 0.000 0.279 1029 P C -0.249 177.156 177.300 0.175 0.000 1.276 1029 P CA -0.679 62.486 63.100 0.108 0.000 0.801 1029 P CB 1.339 33.071 31.700 0.054 0.000 1.127 1030 R N -0.298 120.315 120.500 0.188 0.000 2.638 1030 R HA 0.206 4.545 4.340 -0.001 0.000 0.268 1030 R C 1.255 177.612 176.300 0.095 0.000 1.006 1030 R CA 1.673 57.904 56.100 0.220 0.000 1.088 1030 R CB -0.907 29.482 30.300 0.149 0.000 0.950 1030 R HN 0.870 nan 8.270 nan 0.000 0.419 1031 G N 1.879 110.709 108.800 0.051 0.000 2.199 1031 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.254 1031 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.254 1031 G C -0.044 174.861 174.900 0.008 0.000 0.982 1031 G CA 0.429 45.540 45.100 0.019 0.000 0.632 1031 G HN 0.851 nan 8.290 nan 0.000 0.529 1032 S N -0.387 115.320 115.700 0.012 0.000 2.745 1032 S HA 0.756 5.225 4.470 -0.001 0.000 0.292 1032 S C -1.231 173.362 174.600 -0.013 0.000 1.133 1032 S CA -0.738 57.468 58.200 0.010 0.000 0.998 1032 S CB 2.525 65.745 63.200 0.033 0.000 1.087 1032 S HN -0.088 nan 8.310 nan 0.000 0.551 1033 P HA 0.068 nan 4.420 nan 0.000 0.225 1033 P C 1.302 178.598 177.300 -0.007 0.000 1.148 1033 P CA 1.357 64.451 63.100 -0.010 0.000 0.779 1033 P CB -0.199 31.500 31.700 -0.001 0.000 0.780 1034 A N -0.058 122.772 122.820 0.015 0.000 1.930 1034 A HA -0.226 4.094 4.320 -0.001 0.000 0.217 1034 A C 2.302 179.871 177.584 -0.025 0.000 1.175 1034 A CA 1.609 53.677 52.037 0.051 0.000 0.627 1034 A CB -1.079 17.986 19.000 0.108 0.000 0.815 1034 A HN 0.210 nan 8.150 nan 0.000 0.443 1035 E N -0.793 119.289 120.200 -0.197 0.000 2.107 1035 E HA -0.130 4.220 4.350 -0.001 0.000 0.191 1035 E C 1.880 178.308 176.600 -0.286 0.000 0.982 1035 E CA 1.477 57.500 56.400 -0.629 0.000 0.809 1035 E CB -0.100 29.201 29.700 -0.664 0.000 0.756 1035 E HN 0.523 nan 8.360 nan 0.000 0.459 1036 T N 0.408 114.881 114.554 -0.135 0.000 2.737 1036 T HA -0.091 4.259 4.350 -0.001 0.000 0.265 1036 T C 1.830 176.511 174.700 -0.033 0.000 1.038 1036 T CA 1.296 63.355 62.100 -0.069 0.000 1.144 1036 T CB -0.245 68.594 68.868 -0.049 0.000 0.866 1036 T HN 0.321 nan 8.240 nan 0.000 0.434 1037 A N 0.675 123.485 122.820 -0.017 0.000 1.969 1037 A HA 0.036 4.355 4.320 -0.001 0.000 0.218 1037 A C 1.982 179.572 177.584 0.009 0.000 1.169 1037 A CA 1.049 53.076 52.037 -0.017 0.000 0.635 1037 A CB -0.888 18.103 19.000 -0.015 0.000 0.810 1037 A HN 0.514 nan 8.150 nan 0.000 0.445 1038 F N 0.428 120.327 119.950 -0.086 0.000 2.075 1038 F HA -0.258 4.268 4.527 -0.001 0.000 0.297 1038 F C 2.422 178.199 175.800 -0.037 0.000 1.113 1038 F CA 2.056 60.036 58.000 -0.033 0.000 1.218 1038 F CB -0.523 38.434 39.000 -0.072 0.000 0.984 1038 F HN 0.296 nan 8.300 nan 0.000 0.472 1039 C N 0.816 120.193 119.300 0.128 0.000 2.453 1039 C HA -0.140 4.319 4.460 -0.001 0.000 0.277 1039 C C 2.504 177.466 174.990 -0.047 0.000 1.262 1039 C CA 1.158 60.206 59.018 0.049 0.000 1.718 1039 C CB -1.459 26.322 27.740 0.068 0.000 2.031 1039 C HN 0.534 nan 8.230 nan 0.000 0.480 1040 N N 0.982 119.654 118.700 -0.048 0.000 2.223 1040 N HA -0.058 4.681 4.740 -0.001 0.000 0.185 1040 N C 1.845 177.301 175.510 -0.090 0.000 1.016 1040 N CA 1.628 54.641 53.050 -0.061 0.000 0.863 1040 N CB -0.668 37.784 38.487 -0.058 0.000 0.983 1040 N HN 0.645 nan 8.380 nan 0.000 0.429 1041 G N 0.870 109.594 108.800 -0.127 0.000 2.394 1041 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.214 1041 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.214 1041 G C 1.569 176.386 174.900 -0.137 0.000 1.176 1041 G CA 0.252 45.261 45.100 -0.152 0.000 0.786 1041 G HN 0.240 nan 8.290 nan 0.000 0.533 1042 L N 1.525 122.627 121.223 -0.202 0.000 2.083 1042 L HA -0.053 4.287 4.340 -0.001 0.000 0.209 1042 L C 2.841 179.659 176.870 -0.088 0.000 1.083 1042 L CA 1.965 56.701 54.840 -0.173 0.000 0.752 1042 L CB -0.209 41.696 42.059 -0.257 0.000 0.899 1042 L HN 0.199 nan 8.230 nan 0.000 0.433 1043 V N -2.641 117.231 119.914 -0.070 0.000 3.306 1043 V HA 0.069 4.188 4.120 -0.001 0.000 0.264 1043 V C 0.887 176.964 176.094 -0.028 0.000 1.149 1043 V CA 0.766 63.043 62.300 -0.038 0.000 1.143 1043 V CB -1.062 30.745 31.823 -0.027 0.000 0.767 1043 V HN 0.573 nan 8.190 nan 0.000 0.476 1044 N N 2.781 121.461 118.700 -0.034 0.000 2.699 1044 N HA 0.274 5.014 4.740 -0.001 0.000 0.232 1044 N C -1.008 174.504 175.510 0.004 0.000 1.027 1044 N CA -0.273 52.765 53.050 -0.020 0.000 0.920 1044 N CB -0.053 38.412 38.487 -0.037 0.000 1.148 1044 N HN 0.482 nan 8.380 nan 0.000 0.509 1045 N N 2.040 120.753 118.700 0.022 0.000 2.430 1045 N HA 0.466 5.206 4.740 -0.001 0.000 0.298 1045 N C -0.464 175.093 175.510 0.078 0.000 1.130 1045 N CA -0.277 52.809 53.050 0.059 0.000 0.894 1045 N CB 1.619 40.135 38.487 0.048 0.000 1.209 1045 N HN 0.513 nan 8.380 nan 0.000 0.503 1046 K N -0.430 120.049 120.400 0.132 0.000 2.469 1046 K HA 0.285 4.605 4.320 -0.001 0.000 0.268 1046 K C -0.824 175.912 176.600 0.228 0.000 1.027 1046 K CA -0.771 55.611 56.287 0.157 0.000 0.893 1046 K CB 1.051 33.630 32.500 0.132 0.000 1.460 1046 K HN 0.436 nan 8.250 nan 0.000 0.449 1047 H N -0.237 118.910 119.070 0.128 0.000 3.004 1047 H HA 0.209 4.765 4.556 -0.001 0.000 0.316 1047 H C 1.199 176.637 175.328 0.183 0.000 1.014 1047 H CA 2.282 58.398 56.048 0.115 0.000 1.454 1047 H CB -0.023 29.787 29.762 0.080 0.000 1.472 1047 H HN 0.899 nan 8.280 nan 0.000 0.571 1048 G N 3.782 112.343 108.800 -0.397 0.000 2.205 1048 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.261 1048 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.261 1048 G C -0.022 174.492 174.900 -0.644 0.000 0.980 1048 G CA 0.375 45.164 45.100 -0.518 0.000 0.632 1048 G HN 0.544 nan 8.290 nan 0.000 0.533 1049 F N 1.466 121.408 119.950 -0.014 0.000 2.949 1049 F HA 0.548 5.074 4.527 -0.001 0.000 0.376 1049 F C 0.073 175.921 175.800 0.080 0.000 1.205 1049 F CA -0.583 57.451 58.000 0.057 0.000 1.155 1049 F CB 1.925 40.956 39.000 0.052 0.000 1.495 1049 F HN -0.025 nan 8.300 nan 0.000 0.551 1050 T N 1.486 116.168 114.554 0.214 0.000 2.823 1050 T HA 0.551 4.901 4.350 -0.001 0.000 0.279 1050 T C -0.254 174.582 174.700 0.227 0.000 0.998 1050 T CA -0.636 61.556 62.100 0.152 0.000 0.994 1050 T CB 1.531 70.422 68.868 0.038 0.000 0.960 1050 T HN 0.314 nan 8.240 nan 0.000 0.448 1051 S N 2.993 118.791 115.700 0.164 0.000 2.475 1051 S HA 0.756 5.226 4.470 -0.001 0.000 0.298 1051 S C -0.653 173.999 174.600 0.088 0.000 1.119 1051 S CA -0.760 57.571 58.200 0.218 0.000 1.085 1051 S CB 0.616 63.915 63.200 0.166 0.000 1.028 1051 S HN 0.461 nan 8.310 nan 0.000 0.489 1052 L N 1.930 123.247 121.223 0.155 0.000 2.359 1052 L HA 0.540 4.879 4.340 -0.001 0.000 0.256 1052 L C -0.888 176.057 176.870 0.125 0.000 1.026 1052 L CA -1.034 53.824 54.840 0.029 0.000 0.828 1052 L CB 1.309 43.237 42.059 -0.219 0.000 1.406 1052 L HN 0.426 nan 8.230 nan 0.000 0.413 1053 L N 1.754 123.026 121.223 0.081 0.000 2.453 1053 L HA 0.288 4.627 4.340 -0.001 0.000 0.272 1053 L C 0.588 177.562 176.870 0.174 0.000 1.182 1053 L CA -0.150 54.776 54.840 0.144 0.000 0.858 1053 L CB 0.883 43.029 42.059 0.146 0.000 1.120 1053 L HN 0.695 nan 8.230 nan 0.000 0.474 1054 A N 4.174 127.106 122.820 0.188 0.000 2.409 1054 A HA 0.522 4.841 4.320 -0.001 0.000 0.262 1054 A C -0.243 177.421 177.584 0.134 0.000 1.113 1054 A CA -0.384 51.752 52.037 0.165 0.000 0.790 1054 A CB 0.445 19.523 19.000 0.129 0.000 1.046 1054 A HN 0.582 nan 8.150 nan 0.000 0.496 1055 V N 1.492 121.485 119.914 0.132 0.000 2.789 1055 V HA 0.500 4.619 4.120 -0.001 0.000 0.311 1055 V C 0.785 176.948 176.094 0.116 0.000 1.073 1055 V CA -0.629 61.737 62.300 0.110 0.000 0.921 1055 V CB 1.360 33.247 31.823 0.105 0.000 1.009 1055 V HN 0.823 nan 8.190 nan 0.000 0.426 1056 I N 2.119 122.746 120.570 0.096 0.000 2.315 1056 I HA 0.234 4.404 4.170 -0.001 0.000 0.248 1056 I C 1.190 177.452 176.117 0.241 0.000 1.117 1056 I CA 2.048 63.419 61.300 0.118 0.000 1.404 1056 I CB 0.047 38.093 38.000 0.076 0.000 1.071 1056 I HN 0.986 nan 8.210 nan 0.000 0.419 1057 A N -0.724 122.185 122.820 0.148 0.000 2.601 1057 A HA 0.574 4.894 4.320 -0.001 0.000 0.291 1057 A C -2.735 174.897 177.584 0.081 0.000 1.075 1057 A CA -0.995 51.111 52.037 0.115 0.000 0.671 1057 A CB 0.460 19.513 19.000 0.089 0.000 1.277 1057 A HN -0.232 nan 8.150 nan 0.000 0.417 1058 P HA 0.174 nan 4.420 nan 0.000 0.266 1058 P C 0.053 177.378 177.300 0.042 0.000 1.195 1058 P CA 0.863 63.991 63.100 0.047 0.000 0.768 1058 P CB 0.234 31.954 31.700 0.034 0.000 0.838 1059 N N -0.050 118.674 118.700 0.040 0.000 2.909 1059 N HA -0.190 4.549 4.740 -0.001 0.000 0.242 1059 N C -0.442 175.091 175.510 0.039 0.000 0.975 1059 N CA 0.758 53.829 53.050 0.035 0.000 0.921 1059 N CB -1.217 37.287 38.487 0.028 0.000 1.112 1059 N HN 0.283 nan 8.380 nan 0.000 0.581 1060 L N 0.498 121.750 121.223 0.049 0.000 2.448 1060 L HA 0.393 4.732 4.340 -0.001 0.000 0.257 1060 L C -2.443 174.462 176.870 0.058 0.000 1.504 1060 L CA -1.154 53.716 54.840 0.049 0.000 0.852 1060 L CB 1.291 43.380 42.059 0.051 0.000 1.051 1060 L HN -0.170 nan 8.230 nan 0.000 0.518 1061 P HA 0.189 nan 4.420 nan 0.000 0.274 1061 P C -0.164 177.168 177.300 0.052 0.000 1.231 1061 P CA -0.289 62.851 63.100 0.067 0.000 0.790 1061 P CB 0.901 32.646 31.700 0.076 0.000 0.951 1062 C N 2.148 121.481 119.300 0.055 0.000 2.604 1062 C HA 0.570 5.030 4.460 -0.001 0.000 0.396 1062 C C 0.056 175.059 174.990 0.022 0.000 1.282 1062 C CA -0.597 58.441 59.018 0.034 0.000 2.292 1062 C CB -0.271 27.488 27.740 0.032 0.000 2.633 1062 C HN 0.396 nan 8.230 nan 0.000 0.620 1063 K N 2.836 123.235 120.400 -0.002 0.000 2.443 1063 K HA 0.564 4.883 4.320 -0.001 0.000 0.252 1063 K C -2.658 173.916 176.600 -0.043 0.000 0.933 1063 K CA -1.772 54.494 56.287 -0.035 0.000 0.792 1063 K CB 1.953 34.428 32.500 -0.040 0.000 1.185 1063 K HN 0.558 nan 8.250 nan 0.000 0.425 1064 P HA -0.067 nan 4.420 nan 0.000 0.266 1064 P C -0.368 176.871 177.300 -0.101 0.000 1.193 1064 P CA -0.125 62.897 63.100 -0.130 0.000 0.770 1064 P CB 0.428 32.043 31.700 -0.142 0.000 0.836 1065 N N 1.390 119.974 118.700 -0.195 0.000 2.292 1065 N HA 0.020 4.759 4.740 -0.001 0.000 0.258 1065 N C 0.038 175.617 175.510 0.115 0.000 1.261 1065 N CA 0.980 53.981 53.050 -0.082 0.000 0.845 1065 N CB -0.198 38.087 38.487 -0.336 0.000 1.064 1065 N HN 0.395 nan 8.380 nan 0.000 0.471 1066 T N 2.266 117.014 114.554 0.322 0.000 2.881 1066 T HA 0.372 4.721 4.350 -0.001 0.000 0.290 1066 T C -0.346 174.618 174.700 0.440 0.000 1.000 1066 T CA -0.593 61.728 62.100 0.369 0.000 0.978 1066 T CB 1.707 70.688 68.868 0.189 0.000 0.997 1066 T HN 0.243 nan 8.240 nan 0.000 0.443 1067 L N 3.894 125.377 121.223 0.433 0.000 2.307 1067 L HA 0.719 5.059 4.340 -0.001 0.000 0.284 1067 L C -0.858 176.172 176.870 0.268 0.000 1.023 1067 L CA -0.403 54.571 54.840 0.224 0.000 0.810 1067 L CB 0.979 43.041 42.059 0.006 0.000 1.231 1067 L HN 0.673 nan 8.230 nan 0.000 0.423 1068 M N 5.941 125.684 119.600 0.238 0.000 2.364 1068 M HA 0.560 5.040 4.480 -0.001 0.000 0.334 1068 M C -1.350 175.108 176.300 0.263 0.000 1.107 1068 M CA -0.466 54.906 55.300 0.121 0.000 0.988 1068 M CB 1.650 34.322 32.600 0.120 0.000 1.673 1068 M HN 0.565 nan 8.290 nan 0.000 0.441 1069 F N 0.527 120.548 119.950 0.119 0.000 2.601 1069 F HA 0.618 5.145 4.527 -0.001 0.000 0.309 1069 F C -0.677 175.193 175.800 0.117 0.000 1.089 1069 F CA -1.290 56.799 58.000 0.150 0.000 0.940 1069 F CB 0.818 39.898 39.000 0.134 0.000 1.273 1069 F HN 0.564 nan 8.300 nan 0.000 0.450 1070 N N 1.466 120.332 118.700 0.276 0.000 2.495 1070 N HA 0.336 5.075 4.740 -0.001 0.000 0.280 1070 N C -0.597 175.132 175.510 0.365 0.000 1.168 1070 N CA -0.681 52.456 53.050 0.146 0.000 0.978 1070 N CB 2.583 41.058 38.487 -0.019 0.000 1.191 1070 N HN 0.892 nan 8.380 nan 0.000 0.497 1071 K N -0.066 120.500 120.400 0.276 0.000 2.262 1071 K HA 0.182 4.501 4.320 -0.001 0.000 0.200 1071 K C 0.093 176.927 176.600 0.390 0.000 1.058 1071 K CA 0.205 56.718 56.287 0.376 0.000 0.974 1071 K CB 0.362 33.056 32.500 0.322 0.000 0.910 1071 K HN 0.275 nan 8.250 nan 0.000 0.484 1072 V N 2.992 123.014 119.914 0.181 0.000 2.498 1072 V HA 0.063 4.183 4.120 -0.001 0.000 0.279 1072 V C 0.091 176.090 176.094 -0.157 0.000 1.048 1072 V CA -0.420 61.921 62.300 0.069 0.000 0.967 1072 V CB 1.298 33.091 31.823 -0.049 0.000 0.988 1072 V HN 0.245 nan 8.190 nan 0.000 0.473 1073 T N 6.629 121.087 114.554 -0.160 0.000 2.905 1073 T HA 0.144 4.494 4.350 -0.001 0.000 0.299 1073 T C 0.147 174.600 174.700 -0.412 0.000 1.024 1073 T CA 0.503 62.307 62.100 -0.494 0.000 1.151 1073 T CB -0.168 68.607 68.868 -0.155 0.000 0.987 1073 T HN 0.374 nan 8.240 nan 0.000 0.535 1074 I N 4.496 124.752 120.570 -0.523 0.000 2.297 1074 I HA 0.166 4.335 4.170 -0.001 0.000 0.291 1074 I C 1.048 177.015 176.117 -0.250 0.000 1.033 1074 I CA -0.422 60.701 61.300 -0.295 0.000 1.253 1074 I CB 0.776 38.637 38.000 -0.231 0.000 1.396 1074 I HN 0.631 nan 8.210 nan 0.000 0.476 1075 N N 4.351 122.958 118.700 -0.155 0.000 2.388 1075 N HA 0.035 4.774 4.740 -0.001 0.000 0.176 1075 N C -0.290 175.200 175.510 -0.034 0.000 1.062 1075 N CA 0.343 53.332 53.050 -0.102 0.000 0.895 1075 N CB 0.475 38.913 38.487 -0.080 0.000 1.018 1075 N HN 0.697 nan 8.380 nan 0.000 0.456 1076 D N -1.986 118.400 120.400 -0.024 0.000 2.652 1076 D HA 0.490 5.130 4.640 -0.001 0.000 0.285 1076 D C 0.491 176.798 176.300 0.011 0.000 1.173 1076 D CA -0.741 53.262 54.000 0.006 0.000 0.981 1076 D CB 0.481 41.291 40.800 0.016 0.000 1.440 1076 D HN -0.133 nan 8.370 nan 0.000 0.485 1077 A N -0.187 122.645 122.820 0.021 0.000 1.933 1077 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 1077 A C 2.071 179.671 177.584 0.027 0.000 1.175 1077 A CA 1.807 53.859 52.037 0.026 0.000 0.628 1077 A CB -0.763 18.251 19.000 0.024 0.000 0.814 1077 A HN 0.568 nan 8.150 nan 0.000 0.444 1078 R N -0.448 120.065 120.500 0.022 0.000 2.083 1078 R HA -0.204 4.136 4.340 -0.001 0.000 0.237 1078 R C 2.350 178.657 176.300 0.012 0.000 1.137 1078 R CA 2.033 58.144 56.100 0.019 0.000 0.951 1078 R CB -0.310 30.005 30.300 0.025 0.000 0.851 1078 R HN 0.706 nan 8.270 nan 0.000 0.434 1079 Q N -0.671 119.133 119.800 0.007 0.000 2.119 1079 Q HA -0.091 4.248 4.340 -0.001 0.000 0.201 1079 Q C 2.114 178.106 176.000 -0.013 0.000 0.972 1079 Q CA 1.397 57.190 55.803 -0.017 0.000 0.847 1079 Q CB -0.037 28.681 28.738 -0.034 0.000 0.903 1079 Q HN 0.428 nan 8.270 nan 0.000 0.433 1080 A N 0.347 123.185 122.820 0.029 0.000 1.902 1080 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 1080 A C 2.295 179.971 177.584 0.155 0.000 1.181 1080 A CA 1.339 53.447 52.037 0.117 0.000 0.623 1080 A CB -0.618 18.450 19.000 0.114 0.000 0.818 1080 A HN 0.211 nan 8.150 nan 0.000 0.443 1081 V N -0.070 119.896 119.914 0.087 0.000 2.427 1081 V HA -0.295 3.825 4.120 -0.001 0.000 0.248 1081 V C 2.595 178.713 176.094 0.040 0.000 1.051 1081 V CA 2.114 64.462 62.300 0.080 0.000 1.048 1081 V CB -0.956 30.894 31.823 0.046 0.000 0.666 1081 V HN 0.626 nan 8.190 nan 0.000 0.456 1082 Q N -0.914 118.884 119.800 -0.004 0.000 2.020 1082 Q HA -0.273 4.067 4.340 -0.001 0.000 0.202 1082 Q C 2.293 178.234 176.000 -0.098 0.000 0.982 1082 Q CA 2.085 57.862 55.803 -0.043 0.000 0.838 1082 Q CB -0.350 28.353 28.738 -0.058 0.000 0.899 1082 Q HN 0.528 nan 8.270 nan 0.000 0.423 1083 M N 0.032 119.524 119.600 -0.179 0.000 2.080 1083 M HA -0.134 4.346 4.480 -0.001 0.000 0.260 1083 M C 0.482 176.426 176.300 -0.593 0.000 1.068 1083 M CA 1.735 56.769 55.300 -0.445 0.000 1.109 1083 M CB -0.022 32.210 32.600 -0.614 0.000 1.342 1083 M HN 0.109 nan 8.290 nan 0.000 0.405 1084 F N -0.490 119.462 119.950 0.004 0.000 2.925 1084 F HA 0.465 4.992 4.527 -0.001 0.000 0.302 1084 F C 1.196 177.011 175.800 0.026 0.000 1.189 1084 F CA -0.071 57.941 58.000 0.018 0.000 1.346 1084 F CB -0.317 38.692 39.000 0.015 0.000 0.954 1084 F HN 0.236 nan 8.300 nan 0.000 0.506 1085 G N 0.626 109.486 108.800 0.100 0.000 2.825 1085 G HA2 0.112 4.072 3.960 -0.001 0.000 0.191 1085 G HA3 0.112 4.072 3.960 -0.001 0.000 0.191 1085 G C -1.447 173.495 174.900 0.069 0.000 1.708 1085 G CA -0.086 45.062 45.100 0.080 0.000 0.813 1085 G HN -0.075 nan 8.290 nan 0.000 0.799 1086 P HA -0.059 nan 4.420 nan 0.000 0.215 1086 P C 1.945 179.278 177.300 0.054 0.000 1.157 1086 P CA 2.521 65.645 63.100 0.040 0.000 0.868 1086 P CB -0.111 31.587 31.700 -0.004 0.000 0.788 1087 A N 0.180 122.999 122.820 -0.003 0.000 1.873 1087 A HA -0.218 4.101 4.320 -0.001 0.000 0.215 1087 A C 2.568 180.148 177.584 -0.006 0.000 1.186 1087 A CA 1.857 53.880 52.037 -0.023 0.000 0.616 1087 A CB -1.587 17.350 19.000 -0.104 0.000 0.823 1087 A HN 0.249 nan 8.150 nan 0.000 0.442 1088 Q N -1.149 118.648 119.800 -0.004 0.000 2.050 1088 Q HA -0.304 4.036 4.340 -0.001 0.000 0.202 1088 Q C 2.014 178.075 176.000 0.101 0.000 0.980 1088 Q CA 2.222 58.060 55.803 0.057 0.000 0.840 1088 Q CB -0.350 28.481 28.738 0.156 0.000 0.898 1088 Q HN 0.836 nan 8.270 nan 0.000 0.424 1089 H N -0.662 118.439 119.070 0.051 0.000 2.352 1089 H HA -0.053 4.502 4.556 -0.001 0.000 0.299 1089 H C 1.767 177.143 175.328 0.079 0.000 1.097 1089 H CA 2.165 58.247 56.048 0.056 0.000 1.311 1089 H CB -0.553 29.229 29.762 0.033 0.000 1.377 1089 H HN 0.415 nan 8.280 nan 0.000 0.504 1090 G N -0.208 108.635 108.800 0.072 0.000 2.421 1090 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.216 1090 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.216 1090 G C 1.877 176.841 174.900 0.107 0.000 1.171 1090 G CA 1.224 46.390 45.100 0.111 0.000 0.775 1090 G HN 0.383 nan 8.290 nan 0.000 0.543 1091 V N 1.574 121.513 119.914 0.041 0.000 2.295 1091 V HA -0.147 3.972 4.120 -0.001 0.000 0.246 1091 V C 3.345 179.442 176.094 0.005 0.000 1.049 1091 V CA 2.153 64.458 62.300 0.008 0.000 1.024 1091 V CB -0.888 30.931 31.823 -0.006 0.000 0.648 1091 V HN 0.489 nan 8.190 nan 0.000 0.447 1092 A N -0.855 121.965 122.820 0.000 0.000 1.902 1092 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 1092 A C 2.217 179.784 177.584 -0.027 0.000 1.181 1092 A CA 1.916 53.949 52.037 -0.006 0.000 0.623 1092 A CB -0.463 18.539 19.000 0.003 0.000 0.818 1092 A HN 0.398 nan 8.150 nan 0.000 0.443 1093 M N -0.401 119.152 119.600 -0.078 0.000 2.175 1093 M HA -0.081 4.398 4.480 -0.001 0.000 0.264 1093 M C 2.480 178.892 176.300 0.186 0.000 1.063 1093 M CA 1.426 56.724 55.300 -0.004 0.000 1.119 1093 M CB -1.464 31.068 32.600 -0.115 0.000 1.377 1093 M HN 0.497 nan 8.290 nan 0.000 0.415 1094 A N -0.301 122.609 122.820 0.150 0.000 1.902 1094 A HA -0.097 4.222 4.320 -0.001 0.000 0.217 1094 A C 2.422 179.961 177.584 -0.075 0.000 1.181 1094 A CA 1.785 53.733 52.037 -0.149 0.000 0.623 1094 A CB -0.961 17.817 19.000 -0.370 0.000 0.818 1094 A HN 0.287 nan 8.150 nan 0.000 0.443 1095 V N -0.465 119.430 119.914 -0.032 0.000 2.261 1095 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 1095 V C 2.750 178.842 176.094 -0.003 0.000 1.047 1095 V CA 2.383 64.672 62.300 -0.018 0.000 1.015 1095 V CB -0.731 31.094 31.823 0.002 0.000 0.642 1095 V HN 0.615 nan 8.190 nan 0.000 0.446 1096 Q N -0.182 119.626 119.800 0.013 0.000 2.167 1096 Q HA -0.174 4.166 4.340 -0.001 0.000 0.202 1096 Q C 1.825 177.843 176.000 0.030 0.000 0.970 1096 Q CA 1.619 57.433 55.803 0.017 0.000 0.855 1096 Q CB -0.375 28.374 28.738 0.018 0.000 0.911 1096 Q HN 0.626 nan 8.270 nan 0.000 0.438 1097 D N -0.831 119.606 120.400 0.060 0.000 2.183 1097 D HA -0.049 4.590 4.640 -0.001 0.000 0.203 1097 D C 1.454 177.775 176.300 0.036 0.000 0.969 1097 D CA 1.142 55.189 54.000 0.078 0.000 0.842 1097 D CB -0.165 40.746 40.800 0.186 0.000 0.957 1097 D HN 0.332 nan 8.370 nan 0.000 0.484 1098 A N 0.397 123.219 122.820 0.004 0.000 1.930 1098 A HA -0.105 4.214 4.320 -0.001 0.000 0.217 1098 A C 2.440 180.021 177.584 -0.006 0.000 1.175 1098 A CA 0.949 52.977 52.037 -0.014 0.000 0.627 1098 A CB -0.536 18.443 19.000 -0.035 0.000 0.815 1098 A HN 0.139 nan 8.150 nan 0.000 0.443 1099 V N -0.225 119.686 119.914 -0.004 0.000 2.323 1099 V HA -0.197 3.922 4.120 -0.001 0.000 0.244 1099 V C 3.060 179.155 176.094 0.001 0.000 1.041 1099 V CA 1.783 64.079 62.300 -0.006 0.000 1.025 1099 V CB -1.200 30.617 31.823 -0.009 0.000 0.656 1099 V HN 0.593 nan 8.190 nan 0.000 0.451 1100 A N -0.246 122.580 122.820 0.009 0.000 1.940 1100 A HA -0.258 4.062 4.320 -0.001 0.000 0.219 1100 A C 2.039 179.630 177.584 0.011 0.000 1.176 1100 A CA 1.972 54.016 52.037 0.012 0.000 0.631 1100 A CB -0.463 18.549 19.000 0.021 0.000 0.814 1100 A HN 0.645 nan 8.150 nan 0.000 0.446 1101 E N -1.656 118.552 120.200 0.013 0.000 2.502 1101 E HA 0.277 4.626 4.350 -0.001 0.000 0.194 1101 E C 1.131 177.734 176.600 0.004 0.000 1.062 1101 E CA 0.262 56.669 56.400 0.011 0.000 0.867 1101 E CB -0.113 29.597 29.700 0.016 0.000 0.888 1101 E HN 0.757 nan 8.360 nan 0.000 0.510 1102 G N 1.105 109.906 108.800 0.000 0.000 2.179 1102 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.260 1102 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.260 1102 G C 0.918 175.814 174.900 -0.006 0.000 0.977 1102 G CA 0.436 45.534 45.100 -0.003 0.000 0.641 1102 G HN 0.334 nan 8.290 nan 0.000 0.533 1103 I N 0.121 120.687 120.570 -0.007 0.000 2.252 1103 I HA 0.075 4.244 4.170 -0.001 0.000 0.245 1103 I C 1.387 177.497 176.117 -0.012 0.000 1.102 1103 I CA 1.162 62.456 61.300 -0.011 0.000 1.385 1103 I CB -0.070 37.921 38.000 -0.016 0.000 1.064 1103 I HN 0.181 nan 8.210 nan 0.000 0.414 1104 I N 2.032 122.594 120.570 -0.013 0.000 2.330 1104 I HA 0.250 4.419 4.170 -0.001 0.000 0.286 1104 I C -2.321 173.787 176.117 -0.015 0.000 1.025 1104 I CA -2.011 59.280 61.300 -0.016 0.000 1.197 1104 I CB 1.141 39.130 38.000 -0.020 0.000 1.358 1104 I HN -0.270 nan 8.210 nan 0.000 0.467 1105 P HA -0.038 nan 4.420 nan 0.000 0.264 1105 P C 0.538 177.827 177.300 -0.018 0.000 1.183 1105 P CA 0.192 63.284 63.100 -0.014 0.000 0.763 1105 P CB 0.924 32.617 31.700 -0.013 0.000 0.807 1106 A N 4.130 126.941 122.820 -0.015 0.000 1.940 1106 A HA -0.208 4.112 4.320 -0.001 0.000 0.219 1106 A C 1.478 179.049 177.584 -0.022 0.000 1.176 1106 A CA 2.068 54.095 52.037 -0.017 0.000 0.631 1106 A CB -1.087 17.906 19.000 -0.012 0.000 0.814 1106 A HN 0.637 nan 8.150 nan 0.000 0.446 1107 D N -1.005 119.383 120.400 -0.019 0.000 2.324 1107 D HA 0.033 4.673 4.640 -0.001 0.000 0.235 1107 D C 0.906 177.191 176.300 -0.026 0.000 1.095 1107 D CA 0.616 54.604 54.000 -0.021 0.000 0.871 1107 D CB -0.130 40.661 40.800 -0.015 0.000 0.906 1107 D HN 0.631 nan 8.370 nan 0.000 0.522 1108 E N -0.678 119.502 120.200 -0.032 0.000 2.508 1108 E HA 0.269 4.619 4.350 -0.001 0.000 0.217 1108 E C 1.777 178.340 176.600 -0.063 0.000 0.896 1108 E CA 0.256 56.632 56.400 -0.040 0.000 1.118 1108 E CB 0.492 30.174 29.700 -0.030 0.000 1.133 1108 E HN 0.247 nan 8.360 nan 0.000 0.526 1109 A N 1.674 124.458 122.820 -0.060 0.000 2.032 1109 A HA -0.210 4.110 4.320 -0.001 0.000 0.221 1109 A C 1.520 179.034 177.584 -0.117 0.000 1.165 1109 A CA 1.542 53.532 52.037 -0.078 0.000 0.645 1109 A CB -0.237 18.730 19.000 -0.055 0.000 0.807 1109 A HN 0.078 nan 8.150 nan 0.000 0.453 1110 D N -0.201 120.136 120.400 -0.106 0.000 2.340 1110 D HA 0.017 4.657 4.640 -0.001 0.000 0.220 1110 D C -0.148 176.046 176.300 -0.177 0.000 1.039 1110 D CA 0.478 54.401 54.000 -0.128 0.000 0.866 1110 D CB 0.112 40.863 40.800 -0.081 0.000 0.913 1110 D HN 0.444 nan 8.370 nan 0.000 0.523 1111 D N 0.407 120.699 120.400 -0.180 0.000 2.673 1111 D HA 0.186 4.826 4.640 -0.001 0.000 0.278 1111 D C 0.265 176.430 176.300 -0.225 0.000 1.393 1111 D CA -0.023 53.865 54.000 -0.187 0.000 0.805 1111 D CB 1.513 42.265 40.800 -0.080 0.000 1.110 1111 D HN 0.109 nan 8.370 nan 0.000 0.476 1112 L N -0.027 120.987 121.223 -0.350 0.000 2.333 1112 L HA 0.517 4.856 4.340 -0.001 0.000 0.263 1112 L C -1.212 175.333 176.870 -0.542 0.000 1.014 1112 L CA -1.014 53.666 54.840 -0.268 0.000 0.820 1112 L CB 1.942 43.925 42.059 -0.127 0.000 1.352 1112 L HN -0.144 nan 8.230 nan 0.000 0.421 1113 Y N 0.113 120.352 120.300 -0.103 0.000 2.442 1113 Y HA 0.626 5.175 4.550 -0.001 0.000 0.344 1113 Y C -0.506 175.404 175.900 0.016 0.000 0.976 1113 Y CA -0.904 57.113 58.100 -0.139 0.000 1.040 1113 Y CB 2.304 40.636 38.460 -0.213 0.000 1.228 1113 Y HN 0.039 nan 8.280 nan 0.000 0.451 1114 V N 4.666 124.716 119.914 0.226 0.000 2.540 1114 V HA 0.504 4.623 4.120 -0.001 0.000 0.302 1114 V C -0.666 175.620 176.094 0.319 0.000 1.035 1114 V CA -0.953 61.475 62.300 0.214 0.000 0.873 1114 V CB 1.869 33.768 31.823 0.127 0.000 0.992 1114 V HN 0.561 nan 8.190 nan 0.000 0.428 1115 L N 4.889 126.288 121.223 0.293 0.000 2.325 1115 L HA 0.727 5.066 4.340 -0.001 0.000 0.281 1115 L C -0.915 176.122 176.870 0.278 0.000 1.004 1115 L CA -0.761 54.316 54.840 0.395 0.000 0.823 1115 L CB 1.938 44.244 42.059 0.411 0.000 1.236 1115 L HN 0.361 nan 8.230 nan 0.000 0.415 1116 V N 1.798 121.763 119.914 0.085 0.000 2.443 1116 V HA 0.522 4.641 4.120 -0.001 0.000 0.293 1116 V C 0.487 175.980 176.094 -1.002 0.000 1.021 1116 V CA -0.550 61.598 62.300 -0.254 0.000 0.848 1116 V CB 1.660 33.406 31.823 -0.128 0.000 0.998 1116 V HN 0.865 nan 8.190 nan 0.000 0.424 1117 G N 3.698 111.951 108.800 -0.911 0.000 2.320 1117 G HA2 0.553 4.512 3.960 -0.001 0.000 0.300 1117 G HA3 0.553 4.512 3.960 -0.001 0.000 0.300 1117 G C -0.690 173.993 174.900 -0.361 0.000 1.126 1117 G CA -0.287 44.209 45.100 -1.007 0.000 0.896 1117 G HN 0.539 nan 8.290 nan 0.000 0.436 1118 V N 3.214 122.959 119.914 -0.281 0.000 2.435 1118 V HA 0.444 4.564 4.120 -0.001 0.000 0.290 1118 V C -0.646 175.480 176.094 0.053 0.000 1.030 1118 V CA -0.830 61.414 62.300 -0.094 0.000 0.881 1118 V CB 1.393 33.117 31.823 -0.166 0.000 0.983 1118 V HN 0.652 nan 8.190 nan 0.000 0.445 1119 F N 6.423 126.368 119.950 -0.009 0.000 2.415 1119 F HA 0.735 5.261 4.527 -0.001 0.000 0.348 1119 F C -0.349 175.486 175.800 0.059 0.000 1.119 1119 F CA -0.762 57.267 58.000 0.048 0.000 1.069 1119 F CB 0.823 39.885 39.000 0.102 0.000 1.124 1119 F HN 0.340 nan 8.300 nan 0.000 0.472 1120 I N 6.844 126.979 120.570 -0.725 0.000 2.531 1120 I HA 0.116 4.286 4.170 -0.001 0.000 0.283 1120 I C -0.480 175.208 176.117 -0.716 0.000 1.083 1120 I CA -0.738 60.221 61.300 -0.570 0.000 1.071 1120 I CB 1.067 38.910 38.000 -0.261 0.000 1.210 1120 I HN 0.594 nan 8.210 nan 0.000 0.450 1121 H N 6.864 125.423 119.070 -0.851 0.000 2.948 1121 H HA -0.068 4.488 4.556 -0.001 0.000 0.351 1121 H C 0.651 175.871 175.328 -0.180 0.000 1.079 1121 H CA 0.634 56.434 56.048 -0.415 0.000 1.407 1121 H CB 1.068 30.747 29.762 -0.138 0.000 1.373 1121 H HN 0.794 nan 8.280 nan 0.000 0.605 1122 W N 4.666 125.707 121.300 -0.432 0.000 2.611 1122 W HA -0.028 4.631 4.660 -0.000 0.000 0.251 1122 W C 0.110 176.651 176.519 0.036 0.000 1.265 1122 W CA 0.365 57.601 57.345 -0.182 0.000 1.295 1122 W CB -0.221 29.111 29.460 -0.213 0.000 1.129 1122 W HN 0.624 nan 8.180 nan 0.000 0.630 1123 E N 0.721 120.714 120.200 -0.345 0.000 2.476 1123 E HA 0.243 4.593 4.350 -0.001 0.000 0.196 1123 E C 0.972 177.464 176.600 -0.180 0.000 1.029 1123 E CA -0.228 55.907 56.400 -0.442 0.000 0.896 1123 E CB 0.434 29.762 29.700 -0.621 0.000 1.012 1123 E HN 0.099 nan 8.360 nan 0.000 0.475 1124 A N 0.863 123.638 122.820 -0.076 0.000 2.531 1124 A HA 0.317 4.637 4.320 -0.001 0.000 0.236 1124 A C 0.865 178.409 177.584 -0.066 0.000 1.062 1124 A CA 0.921 52.921 52.037 -0.062 0.000 0.760 1124 A CB 0.428 19.398 19.000 -0.050 0.000 0.995 1124 A HN 0.285 nan 8.150 nan 0.000 0.501 1125 A N 1.053 123.837 122.820 -0.060 0.000 1.895 1125 A HA 0.275 4.595 4.320 -0.001 0.000 0.198 1125 A C 0.539 178.094 177.584 -0.050 0.000 1.709 1125 A CA 0.551 52.556 52.037 -0.053 0.000 1.194 1125 A CB 0.092 19.058 19.000 -0.057 0.000 1.260 1125 A HN 0.712 nan 8.150 nan 0.000 0.441 1126 D N 1.118 121.484 120.400 -0.056 0.000 2.393 1126 D HA 0.203 4.842 4.640 -0.001 0.000 0.232 1126 D C -0.212 176.039 176.300 -0.082 0.000 1.192 1126 D CA -0.149 53.810 54.000 -0.068 0.000 0.882 1126 D CB 0.704 41.458 40.800 -0.076 0.000 1.038 1126 D HN 0.136 nan 8.370 nan 0.000 0.499 1127 D N 3.191 123.551 120.400 -0.067 0.000 2.133 1127 D HA -0.186 4.454 4.640 -0.001 0.000 0.195 1127 D C 1.814 178.063 176.300 -0.085 0.000 0.997 1127 D CA 1.428 55.389 54.000 -0.065 0.000 0.840 1127 D CB -0.064 40.707 40.800 -0.049 0.000 0.947 1127 D HN 0.582 nan 8.370 nan 0.000 0.452 1128 A N 0.893 123.654 122.820 -0.099 0.000 1.908 1128 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 1128 A C 2.074 179.537 177.584 -0.202 0.000 1.181 1128 A CA 1.620 53.585 52.037 -0.120 0.000 0.627 1128 A CB -0.350 18.586 19.000 -0.108 0.000 0.818 1128 A HN 0.180 nan 8.150 nan 0.000 0.445 1129 K N -0.612 119.619 120.400 -0.281 0.000 2.062 1129 K HA 0.055 4.375 4.320 -0.001 0.000 0.205 1129 K C 1.831 178.144 176.600 -0.478 0.000 1.051 1129 K CA 1.231 57.163 56.287 -0.591 0.000 0.941 1129 K CB -0.319 31.842 32.500 -0.565 0.000 0.719 1129 K HN 0.507 nan 8.250 nan 0.000 0.440 1130 I N 1.473 121.925 120.570 -0.196 0.000 2.163 1130 I HA -0.362 3.808 4.170 -0.001 0.000 0.243 1130 I C 2.863 178.965 176.117 -0.025 0.000 1.085 1130 I CA 1.478 62.742 61.300 -0.059 0.000 1.347 1130 I CB -0.277 37.697 38.000 -0.044 0.000 1.044 1130 I HN 0.293 nan 8.210 nan 0.000 0.408 1131 Q N 1.229 121.005 119.800 -0.041 0.000 2.050 1131 Q HA -0.283 4.056 4.340 -0.001 0.000 0.202 1131 Q C 2.279 178.311 176.000 0.053 0.000 0.980 1131 Q CA 1.926 57.742 55.803 0.021 0.000 0.840 1131 Q CB -0.021 28.730 28.738 0.023 0.000 0.898 1131 Q HN 0.352 nan 8.270 nan 0.000 0.424 1132 K N -0.647 119.732 120.400 -0.035 0.000 2.025 1132 K HA -0.149 4.170 4.320 -0.001 0.000 0.207 1132 K C 1.905 178.640 176.600 0.224 0.000 1.049 1132 K CA 1.352 57.661 56.287 0.037 0.000 0.933 1132 K CB -0.248 32.201 32.500 -0.085 0.000 0.714 1132 K HN 0.381 nan 8.250 nan 0.000 0.438 1133 Y N 0.596 120.944 120.300 0.080 0.000 2.242 1133 Y HA -0.156 4.393 4.550 -0.001 0.000 0.291 1133 Y C 2.255 178.195 175.900 0.067 0.000 1.137 1133 Y CA 0.325 58.464 58.100 0.066 0.000 1.181 1133 Y CB -0.038 38.451 38.460 0.048 0.000 0.989 1133 Y HN 0.224 nan 8.280 nan 0.000 0.527 1134 N N -0.273 118.564 118.700 0.228 0.000 2.270 1134 N HA -0.183 4.556 4.740 -0.001 0.000 0.181 1134 N C 1.625 177.201 175.510 0.111 0.000 1.016 1134 N CA 0.971 54.102 53.050 0.135 0.000 0.870 1134 N CB -0.375 38.165 38.487 0.087 0.000 0.979 1134 N HN 0.407 nan 8.380 nan 0.000 0.431 1135 Y N 2.355 122.681 120.300 0.045 0.000 2.145 1135 Y HA -0.122 4.427 4.550 -0.002 0.000 0.286 1135 Y C 2.147 178.065 175.900 0.030 0.000 1.145 1135 Y CA 1.614 59.725 58.100 0.019 0.000 1.148 1135 Y CB -0.177 38.290 38.460 0.012 0.000 0.981 1135 Y HN 0.038 nan 8.280 nan 0.000 0.507 1136 E N 0.182 120.445 120.200 0.104 0.000 2.051 1136 E HA -0.190 4.160 4.350 -0.001 0.000 0.192 1136 E C 2.382 178.938 176.600 -0.072 0.000 0.991 1136 E CA 0.984 57.384 56.400 0.000 0.000 0.799 1136 E CB -0.367 29.424 29.700 0.152 0.000 0.748 1136 E HN 0.585 nan 8.360 nan 0.000 0.449 1137 A N 1.022 123.834 122.820 -0.014 0.000 1.933 1137 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 1137 A C 2.376 179.927 177.584 -0.055 0.000 1.175 1137 A CA 1.791 53.812 52.037 -0.027 0.000 0.628 1137 A CB -0.774 18.237 19.000 0.018 0.000 0.814 1137 A HN 0.158 nan 8.150 nan 0.000 0.444 1138 T N -0.587 113.918 114.554 -0.083 0.000 2.777 1138 T HA -0.106 4.243 4.350 -0.001 0.000 0.266 1138 T C 1.998 176.610 174.700 -0.147 0.000 1.040 1138 T CA 1.622 63.662 62.100 -0.099 0.000 1.141 1138 T CB -0.127 68.680 68.868 -0.101 0.000 0.868 1138 T HN 0.542 nan 8.240 nan 0.000 0.444 1139 K N 0.550 120.794 120.400 -0.260 0.000 2.097 1139 K HA 0.063 4.382 4.320 -0.001 0.000 0.205 1139 K C 2.251 178.765 176.600 -0.143 0.000 1.050 1139 K CA 0.787 56.917 56.287 -0.261 0.000 0.938 1139 K CB -0.252 31.985 32.500 -0.438 0.000 0.718 1139 K HN 0.250 nan 8.250 nan 0.000 0.442 1140 L N 0.502 121.655 121.223 -0.117 0.000 2.056 1140 L HA -0.183 4.156 4.340 -0.001 0.000 0.207 1140 L C 2.097 178.935 176.870 -0.052 0.000 1.078 1140 L CA 1.376 56.172 54.840 -0.072 0.000 0.749 1140 L CB -0.232 41.789 42.059 -0.064 0.000 0.901 1140 L HN 0.216 nan 8.230 nan 0.000 0.433 1141 S N 0.130 115.802 115.700 -0.047 0.000 2.368 1141 S HA -0.173 4.296 4.470 -0.001 0.000 0.225 1141 S C 1.840 176.427 174.600 -0.020 0.000 1.030 1141 S CA 1.370 59.557 58.200 -0.022 0.000 0.999 1141 S CB -0.245 62.950 63.200 -0.009 0.000 0.844 1141 S HN 0.352 nan 8.310 nan 0.000 0.459 1142 I N 1.197 121.746 120.570 -0.035 0.000 2.202 1142 I HA -0.207 3.962 4.170 -0.001 0.000 0.242 1142 I C 2.775 178.877 176.117 -0.024 0.000 1.091 1142 I CA 1.240 62.524 61.300 -0.027 0.000 1.368 1142 I CB -0.358 37.616 38.000 -0.043 0.000 1.058 1142 I HN 0.253 nan 8.210 nan 0.000 0.410 1143 Q N 1.336 121.115 119.800 -0.035 0.000 2.096 1143 Q HA -0.219 4.121 4.340 -0.001 0.000 0.204 1143 Q C 2.201 178.190 176.000 -0.019 0.000 0.982 1143 Q CA 1.854 57.640 55.803 -0.028 0.000 0.850 1143 Q CB -0.128 28.589 28.738 -0.034 0.000 0.901 1143 Q HN 0.307 nan 8.270 nan 0.000 0.422 1144 R N -0.671 119.818 120.500 -0.019 0.000 2.062 1144 R HA -0.018 4.322 4.340 -0.001 0.000 0.231 1144 R C 2.334 178.631 176.300 -0.004 0.000 1.136 1144 R CA 1.238 57.331 56.100 -0.012 0.000 0.948 1144 R CB -0.612 29.680 30.300 -0.013 0.000 0.845 1144 R HN 0.353 nan 8.270 nan 0.000 0.430 1145 A N 0.587 123.407 122.820 0.000 0.000 1.908 1145 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 1145 A C 2.310 179.898 177.584 0.007 0.000 1.181 1145 A CA 1.491 53.534 52.037 0.009 0.000 0.627 1145 A CB -0.708 18.303 19.000 0.017 0.000 0.818 1145 A HN 0.162 nan 8.150 nan 0.000 0.445 1146 V N 0.865 120.781 119.914 0.002 0.000 2.688 1146 V HA -0.185 3.935 4.120 -0.001 0.000 0.256 1146 V C 1.366 177.460 176.094 0.000 0.000 1.084 1146 V CA 2.002 64.302 62.300 0.001 0.000 1.103 1146 V CB -0.699 31.121 31.823 -0.004 0.000 0.688 1146 V HN 0.584 nan 8.190 nan 0.000 0.480 1147 N N -0.377 118.322 118.700 -0.001 0.000 2.203 1147 N HA 0.164 4.904 4.740 -0.001 0.000 0.207 1147 N C 1.343 176.853 175.510 0.000 0.000 1.130 1147 N CA 0.844 53.893 53.050 -0.002 0.000 0.861 1147 N CB 0.955 39.440 38.487 -0.004 0.000 1.005 1147 N HN 0.469 nan 8.380 nan 0.000 0.507 1148 G N 1.349 110.151 108.800 0.003 0.000 2.249 1148 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.273 1148 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.273 1148 G C -0.235 174.666 174.900 0.002 0.000 1.036 1148 G CA 0.289 45.391 45.100 0.005 0.000 0.824 1148 G HN 0.409 nan 8.290 nan 0.000 0.504 1149 E N 0.614 120.814 120.200 -0.000 0.000 2.222 1149 E HA 0.479 4.829 4.350 -0.001 0.000 0.272 1149 E C -2.186 174.411 176.600 -0.004 0.000 0.982 1149 E CA -2.033 54.365 56.400 -0.004 0.000 0.842 1149 E CB 1.822 31.518 29.700 -0.007 0.000 1.144 1149 E HN 0.210 nan 8.360 nan 0.000 0.397 1150 P HA 0.080 nan 4.420 nan 0.000 0.279 1150 P C -0.712 176.586 177.300 -0.004 0.000 1.239 1150 P CA -0.408 62.688 63.100 -0.007 0.000 0.789 1150 P CB 0.776 32.469 31.700 -0.011 0.000 0.933 1151 K N 1.915 122.313 120.400 -0.004 0.000 2.414 1151 K HA 0.119 4.439 4.320 -0.001 0.000 0.272 1151 K C 1.612 178.211 176.600 -0.002 0.000 0.993 1151 K CA 0.099 56.385 56.287 -0.002 0.000 0.964 1151 K CB 0.276 32.775 32.500 -0.002 0.000 0.925 1151 K HN 0.509 nan 8.250 nan 0.000 0.487 1152 A N 2.168 124.988 122.820 0.000 0.000 1.917 1152 A HA -0.230 4.090 4.320 -0.001 0.000 0.219 1152 A C 2.169 179.753 177.584 -0.001 0.000 1.182 1152 A CA 2.556 54.593 52.037 0.000 0.000 0.633 1152 A CB -0.700 18.301 19.000 0.002 0.000 0.819 1152 A HN 0.809 nan 8.150 nan 0.000 0.448 1153 S N -0.420 115.280 115.700 -0.001 0.000 2.382 1153 S HA -0.128 4.341 4.470 -0.001 0.000 0.228 1153 S C 1.711 176.309 174.600 -0.003 0.000 1.027 1153 S CA 1.501 59.700 58.200 -0.002 0.000 0.991 1153 S CB -0.925 62.274 63.200 -0.002 0.000 0.823 1153 S HN 0.281 nan 8.310 nan 0.000 0.469 1154 V N 1.661 121.573 119.914 -0.004 0.000 2.453 1154 V HA -0.087 4.032 4.120 -0.001 0.000 0.247 1154 V C 2.652 178.742 176.094 -0.007 0.000 1.048 1154 V CA 1.443 63.739 62.300 -0.006 0.000 1.049 1154 V CB -0.722 31.096 31.823 -0.008 0.000 0.672 1154 V HN 0.466 nan 8.190 nan 0.000 0.457 1155 V N -0.163 119.748 119.914 -0.006 0.000 2.358 1155 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 1155 V C 2.568 178.660 176.094 -0.004 0.000 1.047 1155 V CA 2.480 64.777 62.300 -0.006 0.000 1.035 1155 V CB -1.160 30.661 31.823 -0.004 0.000 0.658 1155 V HN 0.584 nan 8.190 nan 0.000 0.452 1156 T N -0.104 114.449 114.554 -0.002 0.000 2.665 1156 T HA -0.258 4.091 4.350 -0.001 0.000 0.268 1156 T C 1.826 176.525 174.700 -0.002 0.000 1.035 1156 T CA 1.972 64.072 62.100 -0.001 0.000 1.151 1156 T CB -0.313 68.555 68.868 -0.000 0.000 0.862 1156 T HN 0.595 nan 8.240 nan 0.000 0.438 1157 E N 1.053 121.251 120.200 -0.003 0.000 2.085 1157 E HA -0.174 4.176 4.350 -0.001 0.000 0.194 1157 E C 2.121 178.718 176.600 -0.005 0.000 0.994 1157 E CA 1.148 57.546 56.400 -0.004 0.000 0.801 1157 E CB -0.090 29.607 29.700 -0.005 0.000 0.743 1157 E HN 0.706 nan 8.360 nan 0.000 0.453 1158 Q N 0.502 120.298 119.800 -0.007 0.000 2.188 1158 Q HA 0.116 4.455 4.340 -0.001 0.000 0.212 1158 Q C 1.525 177.521 176.000 -0.007 0.000 0.846 1158 Q CA -0.277 55.521 55.803 -0.008 0.000 0.989 1158 Q CB 0.196 28.926 28.738 -0.012 0.000 1.114 1158 Q HN 0.153 nan 8.270 nan 0.000 0.488 1159 R N 0.781 121.279 120.500 -0.004 0.000 2.105 1159 R HA -0.064 4.275 4.340 -0.001 0.000 0.239 1159 R C 1.269 177.570 176.300 0.002 0.000 1.135 1159 R CA 0.852 56.952 56.100 -0.000 0.000 0.967 1159 R CB -0.255 30.047 30.300 0.003 0.000 0.861 1159 R HN -0.039 nan 8.270 nan 0.000 0.442 1160 K N 1.165 121.565 120.400 0.001 0.000 2.365 1160 K HA -0.009 4.311 4.320 -0.001 0.000 0.199 1160 K C 1.948 178.548 176.600 0.001 0.000 1.045 1160 K CA 1.470 57.758 56.287 0.003 0.000 0.962 1160 K CB 0.129 32.630 32.500 0.002 0.000 0.759 1160 K HN 0.464 nan 8.250 nan 0.000 0.469 1161 S N -0.734 114.964 115.700 -0.003 0.000 2.535 1161 S HA 0.278 4.747 4.470 -0.001 0.000 0.214 1161 S C 0.874 175.469 174.600 -0.009 0.000 0.980 1161 S CA -0.321 57.875 58.200 -0.006 0.000 0.907 1161 S CB 0.171 63.366 63.200 -0.009 0.000 0.790 1161 S HN 0.133 nan 8.310 nan 0.000 0.510 1162 A N 1.580 124.395 122.820 -0.009 0.000 2.407 1162 A HA 0.580 4.900 4.320 -0.001 0.000 0.248 1162 A C 0.080 177.661 177.584 -0.005 0.000 1.082 1162 A CA -0.159 51.868 52.037 -0.017 0.000 0.785 1162 A CB 0.177 19.165 19.000 -0.020 0.000 1.020 1162 A HN 0.323 nan 8.150 nan 0.000 0.489 1163 T N 1.687 116.231 114.554 -0.016 0.000 2.864 1163 T HA 0.322 4.672 4.350 -0.001 0.000 0.299 1163 T C -0.546 174.162 174.700 0.013 0.000 1.011 1163 T CA -0.089 62.014 62.100 0.005 0.000 0.975 1163 T CB 0.351 69.215 68.868 -0.007 0.000 0.962 1163 T HN 0.731 nan 8.240 nan 0.000 0.448 1164 H N 4.401 123.434 119.070 -0.061 0.000 2.668 1164 H HA 0.222 4.778 4.556 -0.001 0.000 0.303 1164 H C -1.588 173.670 175.328 -0.118 0.000 1.074 1164 H CA -2.259 53.731 56.048 -0.097 0.000 1.406 1164 H CB 1.163 30.893 29.762 -0.053 0.000 1.442 1164 H HN 0.306 nan 8.280 nan 0.000 0.482 1165 P HA -0.229 nan 4.420 nan 0.000 0.217 1165 P C 0.077 177.432 177.300 0.091 0.000 1.151 1165 P CA 1.570 64.608 63.100 -0.104 0.000 0.849 1165 P CB 0.127 31.512 31.700 -0.526 0.000 0.787 1166 F N -2.242 117.806 119.950 0.163 0.000 2.639 1166 F HA 0.380 4.907 4.527 -0.000 0.000 0.302 1166 F C 1.235 176.907 175.800 -0.213 0.000 1.097 1166 F CA -1.135 56.832 58.000 -0.055 0.000 1.294 1166 F CB 0.031 39.001 39.000 -0.049 0.000 1.027 1166 F HN -0.185 nan 8.300 nan 0.000 0.550 1167 A N 0.779 123.550 122.820 -0.082 0.000 2.425 1167 A HA 0.448 4.767 4.320 -0.001 0.000 0.242 1167 A C 1.486 179.064 177.584 -0.011 0.000 1.077 1167 A CA 0.425 52.401 52.037 -0.101 0.000 0.781 1167 A CB 0.409 19.389 19.000 -0.033 0.000 1.020 1167 A HN 0.408 nan 8.150 nan 0.000 0.494 1168 A N 1.626 124.435 122.820 -0.018 0.000 2.125 1168 A HA 0.373 4.693 4.320 -0.001 0.000 0.219 1168 A C 1.212 178.802 177.584 0.010 0.000 1.156 1168 A CA 2.438 54.475 52.037 0.000 0.000 0.671 1168 A CB -1.458 17.540 19.000 -0.005 0.000 0.794 1168 A HN 2.726 nan 8.150 nan 0.000 0.459 1169 N N 0.000 118.706 118.700 0.009 0.000 1.763 1169 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 1169 N CA 0.000 53.059 53.050 0.015 0.000 0.885 1169 N CB 0.000 38.496 38.487 0.014 0.000 1.341 1169 N HN 0.000 nan 8.380 nan 0.000 0.667