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 1awr_1_E DATA FIRST_RESID 1002 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFM CQGGDFTRHN GTGGKSIYGE KFEDENFILK HTGPGILSMA DATA SEQUENCE NAGPNTNGSQ FFICTAKTEW LDGKHVVFGK VKEGMNIVEA MERFGSRNGK DATA SEQUENCE TSKKITIADC GQLE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1002 V C 0.000 176.121 176.094 0.046 0.000 1.182 1002 V CA 0.000 62.321 62.300 0.035 0.000 1.235 1002 V CB 0.000 31.842 31.823 0.031 0.000 1.184 1003 N N 3.940 122.676 118.700 0.060 0.000 2.452 1003 N HA 0.416 5.156 4.740 -0.000 0.000 0.266 1003 N C -2.601 172.943 175.510 0.057 0.000 1.209 1003 N CA -0.829 52.267 53.050 0.076 0.000 0.929 1003 N CB 0.734 39.291 38.487 0.117 0.000 1.063 1003 N HN 0.428 nan 8.380 nan 0.000 0.472 1004 P HA 0.039 nan 4.420 nan 0.000 0.266 1004 P C -0.635 176.696 177.300 0.052 0.000 1.195 1004 P CA 0.290 63.421 63.100 0.052 0.000 0.768 1004 P CB 0.551 32.287 31.700 0.059 0.000 0.838 1005 T N 2.181 116.775 114.554 0.067 0.000 2.815 1005 T HA 0.479 4.829 4.350 -0.000 0.000 0.289 1005 T C -0.059 174.721 174.700 0.133 0.000 1.000 1005 T CA -0.459 61.690 62.100 0.082 0.000 0.958 1005 T CB 0.529 69.437 68.868 0.068 0.000 0.944 1005 T HN 0.237 nan 8.240 nan 0.000 0.442 1006 V N 1.269 121.286 119.914 0.171 0.000 3.181 1006 V HA 1.045 5.165 4.120 -0.000 0.000 0.314 1006 V C -0.988 175.259 176.094 0.254 0.000 1.173 1006 V CA -1.331 61.075 62.300 0.177 0.000 1.052 1006 V CB 1.724 33.644 31.823 0.161 0.000 1.123 1006 V HN 0.810 nan 8.190 nan 0.000 0.454 1007 F N -1.748 118.277 119.950 0.126 0.000 2.713 1007 F HA 0.890 5.417 4.527 -0.000 0.000 0.311 1007 F C -2.135 173.850 175.800 0.307 0.000 1.141 1007 F CA -1.431 56.590 58.000 0.036 0.000 0.939 1007 F CB 1.568 40.568 39.000 0.001 0.000 1.325 1007 F HN 0.439 nan 8.300 nan 0.000 0.453 1008 F N 1.370 121.572 119.950 0.419 0.000 2.539 1008 F HA 0.373 4.900 4.527 -0.000 0.000 0.318 1008 F C -0.630 175.389 175.800 0.365 0.000 1.135 1008 F CA -1.501 56.716 58.000 0.360 0.000 0.915 1008 F CB 1.725 40.981 39.000 0.427 0.000 1.176 1008 F HN 0.459 nan 8.300 nan 0.000 0.440 1009 D N 4.486 125.208 120.400 0.536 0.000 2.380 1009 D HA 0.244 4.884 4.640 -0.000 0.000 0.230 1009 D C 0.212 176.662 176.300 0.250 0.000 1.154 1009 D CA -0.019 54.183 54.000 0.337 0.000 0.859 1009 D CB 1.260 42.236 40.800 0.294 0.000 1.045 1009 D HN 0.105 nan 8.370 nan 0.000 0.495 1010 I N 1.674 122.366 120.570 0.203 0.000 2.519 1010 I HA 0.404 4.574 4.170 -0.000 0.000 0.287 1010 I C 0.630 176.809 176.117 0.103 0.000 1.047 1010 I CA -0.735 60.655 61.300 0.151 0.000 1.381 1010 I CB 0.948 39.011 38.000 0.104 0.000 1.417 1010 I HN 0.248 nan 8.210 nan 0.000 0.540 1011 A N 5.977 128.851 122.820 0.090 0.000 2.422 1011 A HA 0.690 5.009 4.320 -0.000 0.000 0.302 1011 A C -1.083 176.521 177.584 0.034 0.000 1.041 1011 A CA -0.485 51.588 52.037 0.059 0.000 0.708 1011 A CB 1.623 20.660 19.000 0.062 0.000 1.257 1011 A HN 0.355 nan 8.150 nan 0.000 0.414 1012 V N 3.075 122.984 119.914 -0.008 0.000 2.293 1012 V HA 0.365 4.485 4.120 -0.000 0.000 0.275 1012 V C -0.275 175.765 176.094 -0.089 0.000 1.021 1012 V CA -0.159 62.092 62.300 -0.082 0.000 0.815 1012 V CB 0.426 32.142 31.823 -0.178 0.000 1.025 1012 V HN 1.001 nan 8.190 nan 0.000 0.448 1013 D N 4.302 124.665 120.400 -0.061 0.000 2.981 1013 D HA -0.193 4.447 4.640 -0.000 0.000 0.223 1013 D C 1.311 177.601 176.300 -0.017 0.000 1.151 1013 D CA 1.760 55.733 54.000 -0.044 0.000 0.827 1013 D CB -1.155 39.600 40.800 -0.075 0.000 1.101 1013 D HN 1.238 nan 8.370 nan 0.000 0.426 1014 G N 0.368 109.169 108.800 0.002 0.000 2.258 1014 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.233 1014 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.233 1014 G C 0.112 175.020 174.900 0.013 0.000 1.006 1014 G CA 0.373 45.481 45.100 0.014 0.000 0.620 1014 G HN 0.536 nan 8.290 nan 0.000 0.511 1015 E N 3.152 123.352 120.200 -0.001 0.000 2.104 1015 E HA 0.388 4.738 4.350 -0.000 0.000 0.278 1015 E C -1.939 174.670 176.600 0.014 0.000 1.127 1015 E CA -1.896 54.505 56.400 0.002 0.000 0.897 1015 E CB 0.617 30.309 29.700 -0.014 0.000 1.043 1015 E HN 0.248 nan 8.360 nan 0.000 0.410 1016 P HA -0.147 nan 4.420 nan 0.000 0.260 1016 P C 0.010 177.332 177.300 0.036 0.000 1.172 1016 P CA 0.182 63.306 63.100 0.039 0.000 0.760 1016 P CB 0.898 32.620 31.700 0.037 0.000 0.773 1017 L N 3.707 124.958 121.223 0.047 0.000 2.189 1017 L HA 0.474 4.814 4.340 -0.000 0.000 0.199 1017 L C 0.934 177.829 176.870 0.042 0.000 1.074 1017 L CA 2.078 56.948 54.840 0.050 0.000 0.783 1017 L CB -0.609 41.488 42.059 0.063 0.000 0.955 1017 L HN 0.685 nan 8.230 nan 0.000 0.460 1018 G N -0.886 107.943 108.800 0.047 0.000 2.325 1018 G HA2 0.250 4.210 3.960 -0.000 0.000 0.297 1018 G HA3 0.250 4.210 3.960 -0.000 0.000 0.297 1018 G C -1.648 173.281 174.900 0.049 0.000 1.448 1018 G CA -0.698 44.420 45.100 0.031 0.000 0.838 1018 G HN 0.239 nan 8.290 nan 0.000 0.579 1019 R N -0.762 119.749 120.500 0.019 0.000 2.486 1019 R HA 0.736 5.076 4.340 -0.000 0.000 0.286 1019 R C -1.232 175.057 176.300 -0.018 0.000 0.999 1019 R CA -0.657 55.466 56.100 0.039 0.000 0.993 1019 R CB 1.783 32.055 30.300 -0.046 0.000 1.084 1019 R HN 0.811 nan 8.270 nan 0.000 0.487 1020 V N 4.250 124.157 119.914 -0.013 0.000 2.482 1020 V HA 0.397 4.517 4.120 -0.000 0.000 0.295 1020 V C -0.928 174.883 176.094 -0.471 0.000 1.026 1020 V CA -0.327 61.827 62.300 -0.243 0.000 0.856 1020 V CB 1.870 33.539 31.823 -0.258 0.000 1.001 1020 V HN 1.007 nan 8.190 nan 0.000 0.424 1021 S N 6.376 121.794 115.700 -0.471 0.000 2.651 1021 S HA 0.877 5.347 4.470 -0.000 0.000 0.291 1021 S C -0.914 173.257 174.600 -0.714 0.000 1.141 1021 S CA -0.539 57.415 58.200 -0.411 0.000 1.027 1021 S CB 1.641 64.769 63.200 -0.121 0.000 1.043 1021 S HN 0.558 nan 8.310 nan 0.000 0.530 1022 F N -0.227 119.648 119.950 -0.125 0.000 2.588 1022 F HA 0.508 5.035 4.527 -0.000 0.000 0.310 1022 F C 0.114 175.794 175.800 -0.200 0.000 1.082 1022 F CA -0.855 57.008 58.000 -0.229 0.000 0.929 1022 F CB 1.877 40.651 39.000 -0.377 0.000 1.254 1022 F HN 0.726 nan 8.300 nan 0.000 0.455 1023 E N 3.379 123.532 120.200 -0.077 0.000 2.174 1023 E HA 0.512 4.862 4.350 -0.000 0.000 0.282 1023 E C -1.509 174.841 176.600 -0.416 0.000 0.992 1023 E CA -0.448 55.865 56.400 -0.145 0.000 0.803 1023 E CB 0.924 30.573 29.700 -0.086 0.000 1.090 1023 E HN 0.608 nan 8.360 nan 0.000 0.396 1024 L N 4.636 125.699 121.223 -0.268 0.000 2.289 1024 L HA 0.337 4.677 4.340 -0.000 0.000 0.285 1024 L C -0.422 176.348 176.870 -0.166 0.000 1.049 1024 L CA -0.956 53.700 54.840 -0.307 0.000 0.804 1024 L CB 0.698 42.747 42.059 -0.016 0.000 1.195 1024 L HN 0.625 nan 8.230 nan 0.000 0.428 1025 F N 1.939 121.915 119.950 0.044 0.000 2.661 1025 F HA 0.213 4.740 4.527 -0.000 0.000 0.356 1025 F C 1.373 177.206 175.800 0.053 0.000 1.244 1025 F CA -0.634 57.387 58.000 0.035 0.000 1.290 1025 F CB -0.463 38.542 39.000 0.009 0.000 1.677 1025 F HN 0.576 nan 8.300 nan 0.000 0.649 1026 A N 0.757 123.692 122.820 0.193 0.000 2.067 1026 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 1026 A C 1.969 179.614 177.584 0.101 0.000 1.158 1026 A CA 1.520 53.631 52.037 0.124 0.000 0.661 1026 A CB -0.467 18.585 19.000 0.087 0.000 0.801 1026 A HN 0.551 nan 8.150 nan 0.000 0.452 1027 D N -1.170 119.296 120.400 0.111 0.000 2.349 1027 D HA 0.001 4.641 4.640 -0.000 0.000 0.224 1027 D C 1.211 177.542 176.300 0.052 0.000 1.029 1027 D CA 0.685 54.725 54.000 0.068 0.000 0.879 1027 D CB 0.047 40.881 40.800 0.056 0.000 0.906 1027 D HN 0.492 nan 8.370 nan 0.000 0.528 1028 K N -0.420 120.026 120.400 0.077 0.000 2.567 1028 K HA 0.113 4.433 4.320 -0.000 0.000 0.199 1028 K C 0.244 176.884 176.600 0.067 0.000 1.412 1028 K CA 0.430 56.746 56.287 0.049 0.000 1.020 1028 K CB 1.986 34.494 32.500 0.014 0.000 1.487 1028 K HN 0.058 nan 8.250 nan 0.000 0.531 1029 V N 0.228 120.212 119.914 0.117 0.000 2.361 1029 V HA 0.273 4.393 4.120 -0.000 0.000 0.252 1029 V C -2.564 173.588 176.094 0.096 0.000 0.986 1029 V CA -1.688 60.675 62.300 0.105 0.000 1.033 1029 V CB 0.770 32.683 31.823 0.150 0.000 1.282 1029 V HN -0.105 nan 8.190 nan 0.000 0.514 1030 P HA -0.193 nan 4.420 nan 0.000 0.214 1030 P C 1.725 179.042 177.300 0.029 0.000 1.169 1030 P CA 1.806 64.934 63.100 0.045 0.000 0.908 1030 P CB 0.309 32.023 31.700 0.023 0.000 0.791 1031 K N -1.055 119.342 120.400 -0.004 0.000 2.097 1031 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 1031 K C 1.789 178.364 176.600 -0.042 0.000 1.049 1031 K CA 1.870 58.113 56.287 -0.074 0.000 0.933 1031 K CB -0.461 31.928 32.500 -0.185 0.000 0.717 1031 K HN 0.100 nan 8.250 nan 0.000 0.442 1032 T N 0.387 114.974 114.554 0.056 0.000 2.812 1032 T HA -0.021 4.329 4.350 -0.000 0.000 0.264 1032 T C 1.860 176.490 174.700 -0.116 0.000 1.042 1032 T CA 1.012 63.149 62.100 0.062 0.000 1.140 1032 T CB -0.182 68.704 68.868 0.030 0.000 0.870 1032 T HN 0.342 nan 8.240 nan 0.000 0.445 1033 A N 1.855 124.676 122.820 0.003 0.000 1.858 1033 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 1033 A C 2.241 179.872 177.584 0.079 0.000 1.190 1033 A CA 1.985 54.072 52.037 0.083 0.000 0.617 1033 A CB -0.708 18.366 19.000 0.123 0.000 0.827 1033 A HN 0.438 nan 8.150 nan 0.000 0.443 1034 E N 0.693 120.920 120.200 0.044 0.000 2.085 1034 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 1034 E C 1.799 178.367 176.600 -0.053 0.000 0.994 1034 E CA 1.876 58.282 56.400 0.011 0.000 0.801 1034 E CB -0.454 29.262 29.700 0.026 0.000 0.743 1034 E HN 0.624 nan 8.360 nan 0.000 0.453 1035 N N -0.779 117.889 118.700 -0.053 0.000 2.058 1035 N HA -0.173 4.567 4.740 -0.000 0.000 0.191 1035 N C 1.664 177.134 175.510 -0.067 0.000 1.037 1035 N CA 1.580 54.544 53.050 -0.143 0.000 0.848 1035 N CB -0.636 37.820 38.487 -0.052 0.000 1.021 1035 N HN 0.270 nan 8.380 nan 0.000 0.422 1036 F N 1.413 121.312 119.950 -0.086 0.000 2.134 1036 F HA -0.020 4.507 4.527 -0.000 0.000 0.299 1036 F C 2.599 178.409 175.800 0.016 0.000 1.097 1036 F CA 1.347 59.368 58.000 0.036 0.000 1.264 1036 F CB -0.296 38.728 39.000 0.039 0.000 1.001 1036 F HN 0.031 nan 8.300 nan 0.000 0.479 1037 R N 0.346 120.899 120.500 0.089 0.000 2.081 1037 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 1037 R C 2.286 178.488 176.300 -0.164 0.000 1.131 1037 R CA 1.317 57.414 56.100 -0.005 0.000 0.960 1037 R CB -0.655 29.667 30.300 0.037 0.000 0.856 1037 R HN 0.359 nan 8.270 nan 0.000 0.436 1038 A N 0.943 123.636 122.820 -0.212 0.000 1.969 1038 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 1038 A C 2.150 179.466 177.584 -0.446 0.000 1.169 1038 A CA 1.021 52.873 52.037 -0.309 0.000 0.635 1038 A CB -0.315 18.483 19.000 -0.337 0.000 0.810 1038 A HN 0.341 nan 8.150 nan 0.000 0.445 1039 L N -0.781 120.122 121.223 -0.534 0.000 2.240 1039 L HA -0.043 4.297 4.340 -0.000 0.000 0.211 1039 L C 2.536 178.942 176.870 -0.772 0.000 1.106 1039 L CA 1.034 55.376 54.840 -0.830 0.000 0.793 1039 L CB -0.244 41.087 42.059 -1.213 0.000 0.927 1039 L HN 0.256 nan 8.230 nan 0.000 0.446 1040 S N -0.657 114.749 115.700 -0.490 0.000 2.436 1040 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 1040 S C 2.084 176.548 174.600 -0.226 0.000 1.014 1040 S CA 1.584 59.666 58.200 -0.198 0.000 0.950 1040 S CB -0.206 62.915 63.200 -0.132 0.000 0.784 1040 S HN 0.620 nan 8.310 nan 0.000 0.504 1041 T N -1.345 113.053 114.554 -0.261 0.000 3.009 1041 T HA 0.317 4.667 4.350 -0.000 0.000 0.258 1041 T C 1.571 176.122 174.700 -0.248 0.000 1.063 1041 T CA 0.881 62.848 62.100 -0.221 0.000 1.139 1041 T CB -0.408 68.349 68.868 -0.185 0.000 0.890 1041 T HN 0.568 nan 8.240 nan 0.000 0.471 1042 G N 2.594 111.186 108.800 -0.347 0.000 2.182 1042 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.248 1042 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.248 1042 G C 0.384 175.064 174.900 -0.367 0.000 1.042 1042 G CA 0.417 45.281 45.100 -0.393 0.000 0.775 1042 G HN 0.850 nan 8.290 nan 0.000 0.501 1043 E N -0.651 119.333 120.200 -0.359 0.000 2.516 1043 E HA 0.089 4.439 4.350 -0.000 0.000 0.199 1043 E C 1.669 178.066 176.600 -0.338 0.000 1.069 1043 E CA 0.592 56.817 56.400 -0.292 0.000 0.876 1043 E CB 0.018 29.576 29.700 -0.236 0.000 0.843 1043 E HN 0.311 nan 8.360 nan 0.000 0.530 1044 K N -0.383 119.704 120.400 -0.522 0.000 2.391 1044 K HA 0.188 4.508 4.320 -0.000 0.000 0.197 1044 K C 1.167 177.516 176.600 -0.419 0.000 1.087 1044 K CA 0.692 56.645 56.287 -0.556 0.000 1.012 1044 K CB 1.517 33.417 32.500 -1.001 0.000 0.925 1044 K HN 0.294 nan 8.250 nan 0.000 0.547 1045 G N 1.613 110.162 108.800 -0.419 0.000 2.192 1045 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.193 1045 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.193 1045 G C -0.111 174.738 174.900 -0.084 0.000 0.999 1045 G CA 0.002 45.005 45.100 -0.160 0.000 0.659 1045 G HN 0.239 nan 8.290 nan 0.000 0.503 1046 F N -1.543 118.214 119.950 -0.322 0.000 2.654 1046 F HA 0.876 5.403 4.527 -0.000 0.000 0.308 1046 F C 0.367 175.696 175.800 -0.785 0.000 1.108 1046 F CA -0.614 57.070 58.000 -0.527 0.000 0.957 1046 F CB 1.157 39.845 39.000 -0.520 0.000 1.309 1046 F HN 1.035 nan 8.300 nan 0.000 0.446 1047 G N 0.408 108.649 108.800 -0.931 0.000 2.356 1047 G HA2 0.185 4.145 3.960 -0.000 0.000 0.281 1047 G HA3 0.185 4.145 3.960 -0.000 0.000 0.281 1047 G C -1.206 173.298 174.900 -0.661 0.000 1.246 1047 G CA -0.471 44.014 45.100 -1.025 0.000 0.889 1047 G HN 0.577 nan 8.290 nan 0.000 0.486 1048 Y N 0.661 120.820 120.300 -0.236 0.000 2.373 1048 Y HA 0.236 4.786 4.550 -0.000 0.000 0.293 1048 Y C 1.933 177.737 175.900 -0.160 0.000 1.129 1048 Y CA 0.542 58.566 58.100 -0.127 0.000 1.226 1048 Y CB -0.156 38.186 38.460 -0.197 0.000 1.000 1048 Y HN 0.278 nan 8.280 nan 0.000 0.549 1049 K N 0.596 120.969 120.400 -0.045 0.000 2.440 1049 K HA 0.080 4.400 4.320 -0.000 0.000 0.275 1049 K C 1.169 177.766 176.600 -0.004 0.000 1.082 1049 K CA 1.138 57.402 56.287 -0.038 0.000 1.135 1049 K CB -0.405 32.056 32.500 -0.066 0.000 0.864 1049 K HN 0.589 nan 8.250 nan 0.000 0.479 1050 G N 2.225 111.039 108.800 0.024 0.000 2.284 1050 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.230 1050 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.230 1050 G C 0.134 175.080 174.900 0.077 0.000 1.021 1050 G CA 0.281 45.414 45.100 0.054 0.000 0.619 1050 G HN 0.844 nan 8.290 nan 0.000 0.510 1051 S N 0.270 116.006 115.700 0.061 0.000 2.580 1051 S HA 0.520 4.990 4.470 -0.000 0.000 0.266 1051 S C 0.915 175.551 174.600 0.061 0.000 1.354 1051 S CA 0.411 58.641 58.200 0.049 0.000 1.008 1051 S CB 1.123 64.364 63.200 0.068 0.000 0.898 1051 S HN 1.914 nan 8.310 nan 0.000 0.555 1052 C N -0.296 119.045 119.300 0.068 0.000 2.822 1052 C HA 0.832 5.292 4.460 -0.000 0.000 0.341 1052 C C -0.560 174.463 174.990 0.055 0.000 1.301 1052 C CA -1.281 57.828 59.018 0.150 0.000 1.706 1052 C CB -0.206 27.645 27.740 0.185 0.000 2.178 1052 C HN 0.735 nan 8.230 nan 0.000 0.481 1053 F N 2.148 122.127 119.950 0.048 0.000 2.329 1053 F HA 0.319 4.846 4.527 -0.000 0.000 0.362 1053 F C 2.068 177.848 175.800 -0.034 0.000 1.113 1053 F CA -0.364 57.614 58.000 -0.036 0.000 1.212 1053 F CB -0.119 38.882 39.000 0.001 0.000 1.509 1053 F HN 0.774 nan 8.300 nan 0.000 0.546 1054 H N 1.182 120.278 119.070 0.043 0.000 2.491 1054 H HA 0.014 4.570 4.556 -0.000 0.000 0.290 1054 H C 0.495 175.859 175.328 0.060 0.000 1.050 1054 H CA 0.551 56.630 56.048 0.051 0.000 1.309 1054 H CB 0.290 30.059 29.762 0.011 0.000 1.392 1054 H HN 0.411 nan 8.280 nan 0.000 0.554 1055 R N 0.862 121.139 120.500 -0.372 0.000 2.467 1055 R HA 0.466 4.806 4.340 -0.000 0.000 0.299 1055 R C -1.582 174.667 176.300 -0.086 0.000 1.120 1055 R CA -0.368 55.622 56.100 -0.183 0.000 0.940 1055 R CB 0.774 30.926 30.300 -0.247 0.000 1.161 1055 R HN 0.108 nan 8.270 nan 0.000 0.506 1056 I N 6.397 126.981 120.570 0.023 0.000 2.410 1056 I HA 0.367 4.537 4.170 -0.000 0.000 0.286 1056 I C -0.383 175.777 176.117 0.072 0.000 1.009 1056 I CA -0.741 60.594 61.300 0.058 0.000 1.111 1056 I CB 2.039 40.094 38.000 0.092 0.000 1.262 1056 I HN 0.494 nan 8.210 nan 0.000 0.443 1057 I N 8.081 128.705 120.570 0.090 0.000 2.359 1057 I HA 0.315 4.485 4.170 -0.000 0.000 0.284 1057 I C -2.336 173.872 176.117 0.153 0.000 1.018 1057 I CA -2.044 59.343 61.300 0.145 0.000 1.173 1057 I CB 1.456 39.614 38.000 0.264 0.000 1.326 1057 I HN 0.181 nan 8.210 nan 0.000 0.462 1058 P HA -0.025 nan 4.420 nan 0.000 0.260 1058 P C 0.953 178.324 177.300 0.118 0.000 1.172 1058 P CA 0.972 64.120 63.100 0.079 0.000 0.760 1058 P CB 0.484 32.206 31.700 0.037 0.000 0.773 1059 G N 1.818 110.692 108.800 0.124 0.000 2.179 1059 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.260 1059 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.260 1059 G C 0.348 175.413 174.900 0.275 0.000 0.977 1059 G CA 0.212 45.405 45.100 0.154 0.000 0.641 1059 G HN 0.505 nan 8.290 nan 0.000 0.533 1060 F N 0.724 120.732 119.950 0.097 0.000 2.373 1060 F HA 0.754 5.281 4.527 -0.000 0.000 0.253 1060 F C 0.710 176.584 175.800 0.125 0.000 0.954 1060 F CA 1.498 59.579 58.000 0.134 0.000 1.136 1060 F CB 0.130 39.200 39.000 0.117 0.000 1.342 1060 F HN 0.476 nan 8.300 nan 0.000 0.701 1061 M N -0.660 118.844 119.600 -0.159 0.000 2.949 1061 M HA 0.482 4.962 4.480 -0.000 0.000 0.270 1061 M C -1.949 174.315 176.300 -0.061 0.000 1.221 1061 M CA -1.130 54.053 55.300 -0.196 0.000 0.818 1061 M CB 1.828 34.158 32.600 -0.449 0.000 1.635 1061 M HN -0.061 nan 8.290 nan 0.000 0.492 1062 C N 1.516 120.860 119.300 0.074 0.000 2.316 1062 C HA 0.760 5.220 4.460 -0.000 0.000 0.324 1062 C C -0.692 174.460 174.990 0.270 0.000 1.226 1062 C CA -0.392 58.743 59.018 0.195 0.000 1.450 1062 C CB 0.842 28.711 27.740 0.215 0.000 2.123 1062 C HN 0.844 nan 8.230 nan 0.000 0.454 1063 Q N 2.169 121.986 119.800 0.027 0.000 2.282 1063 Q HA 0.698 5.038 4.340 -0.000 0.000 0.260 1063 Q C -0.012 175.567 176.000 -0.702 0.000 0.964 1063 Q CA -0.052 55.572 55.803 -0.298 0.000 0.880 1063 Q CB 1.735 30.273 28.738 -0.333 0.000 1.286 1063 Q HN 0.952 nan 8.270 nan 0.000 0.445 1064 G N 0.201 108.271 108.800 -1.216 0.000 2.947 1064 G HA2 0.580 4.540 3.960 -0.000 0.000 0.293 1064 G HA3 0.580 4.540 3.960 -0.000 0.000 0.293 1064 G C 0.167 174.428 174.900 -1.064 0.000 1.243 1064 G CA -0.155 44.185 45.100 -1.268 0.000 0.802 1064 G HN 1.122 nan 8.290 nan 0.000 0.560 1065 G N -0.762 107.675 108.800 -0.606 0.000 2.194 1065 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.236 1065 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.236 1065 G C 0.191 175.111 174.900 0.033 0.000 0.987 1065 G CA 0.704 45.779 45.100 -0.043 0.000 0.635 1065 G HN 0.894 nan 8.290 nan 0.000 0.520 1066 D N 1.077 121.403 120.400 -0.123 0.000 2.483 1066 D HA 0.429 5.069 4.640 -0.000 0.000 0.220 1066 D C 1.513 177.598 176.300 -0.358 0.000 1.173 1066 D CA -0.761 53.069 54.000 -0.283 0.000 0.964 1066 D CB -0.693 39.896 40.800 -0.351 0.000 1.046 1066 D HN 0.341 nan 8.370 nan 0.000 0.517 1067 F N 0.833 120.666 119.950 -0.193 0.000 2.789 1067 F HA 0.127 4.654 4.527 -0.000 0.000 0.300 1067 F C 1.774 177.357 175.800 -0.361 0.000 1.132 1067 F CA 0.383 58.172 58.000 -0.350 0.000 1.404 1067 F CB -0.674 38.275 39.000 -0.085 0.000 1.114 1067 F HN 0.160 nan 8.300 nan 0.000 0.584 1068 T N -2.154 112.278 114.554 -0.204 0.000 3.045 1068 T HA 0.198 4.548 4.350 -0.000 0.000 0.239 1068 T C 1.841 176.695 174.700 0.257 0.000 1.008 1068 T CA 0.320 62.466 62.100 0.076 0.000 1.143 1068 T CB -0.106 68.726 68.868 -0.061 0.000 0.894 1068 T HN 0.146 nan 8.240 nan 0.000 0.451 1069 R N -0.098 120.491 120.500 0.148 0.000 2.206 1069 R HA 0.291 4.631 4.340 -0.000 0.000 0.198 1069 R C 0.125 176.611 176.300 0.309 0.000 0.986 1069 R CA 0.607 56.808 56.100 0.167 0.000 1.029 1069 R CB -0.389 29.900 30.300 -0.017 0.000 0.966 1069 R HN 0.594 nan 8.270 nan 0.000 0.487 1070 H N -0.795 118.185 119.070 -0.149 0.000 2.992 1070 H HA -0.135 4.421 4.556 -0.000 0.000 0.266 1070 H C -0.293 174.875 175.328 -0.267 0.000 1.200 1070 H CA 1.053 57.011 56.048 -0.151 0.000 1.135 1070 H CB -2.317 27.420 29.762 -0.042 0.000 1.282 1070 H HN 0.489 nan 8.280 nan 0.000 0.351 1071 N N -1.905 116.605 118.700 -0.318 0.000 2.081 1071 N HA 0.295 5.035 4.740 -0.000 0.000 0.230 1071 N C 1.294 176.493 175.510 -0.517 0.000 1.351 1071 N CA 0.569 53.388 53.050 -0.385 0.000 0.840 1071 N CB 0.607 39.025 38.487 -0.115 0.000 1.189 1071 N HN 0.605 nan 8.380 nan 0.000 0.503 1072 G N -0.938 107.459 108.800 -0.672 0.000 2.163 1072 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.213 1072 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.213 1072 G C 0.502 175.335 174.900 -0.113 0.000 0.991 1072 G CA 0.419 45.369 45.100 -0.250 0.000 0.653 1072 G HN 0.347 nan 8.290 nan 0.000 0.518 1073 T N -0.188 114.282 114.554 -0.140 0.000 3.044 1073 T HA 0.559 4.909 4.350 -0.000 0.000 0.260 1073 T C 1.167 175.814 174.700 -0.090 0.000 1.019 1073 T CA 1.445 63.496 62.100 -0.082 0.000 0.921 1073 T CB 0.309 69.139 68.868 -0.062 0.000 1.053 1073 T HN 1.274 nan 8.240 nan 0.000 0.533 1074 G N -0.452 108.268 108.800 -0.135 0.000 2.827 1074 G HA2 0.579 4.538 3.960 -0.000 0.000 0.202 1074 G HA3 0.579 4.538 3.960 -0.000 0.000 0.202 1074 G C -0.048 174.700 174.900 -0.253 0.000 1.185 1074 G CA 0.172 45.177 45.100 -0.159 0.000 0.920 1074 G HN 0.550 nan 8.290 nan 0.000 0.550 1075 G N -0.485 108.068 108.800 -0.412 0.000 2.787 1075 G HA2 0.440 4.400 3.960 -0.000 0.000 0.685 1075 G HA3 0.440 4.400 3.960 -0.000 0.000 0.685 1075 G C -0.412 174.199 174.900 -0.482 0.000 1.437 1075 G CA 0.642 45.238 45.100 -0.839 0.000 0.872 1075 G HN 1.691 nan 8.290 nan 0.000 0.566 1076 K N -1.127 119.005 120.400 -0.446 0.000 2.578 1076 K HA 0.789 5.109 4.320 -0.000 0.000 0.287 1076 K C 0.236 176.955 176.600 0.199 0.000 1.010 1076 K CA 0.011 56.269 56.287 -0.047 0.000 0.889 1076 K CB 1.108 33.574 32.500 -0.056 0.000 1.514 1076 K HN 1.895 nan 8.250 nan 0.000 0.424 1077 S N -0.307 115.541 115.700 0.246 0.000 2.655 1077 S HA 0.292 4.762 4.470 -0.000 0.000 0.265 1077 S C 1.620 176.329 174.600 0.181 0.000 1.240 1077 S CA -0.322 58.047 58.200 0.281 0.000 0.986 1077 S CB -0.012 63.467 63.200 0.464 0.000 0.985 1077 S HN 0.702 nan 8.310 nan 0.000 0.562 1078 I N -2.211 118.279 120.570 -0.133 0.000 3.428 1078 I HA 0.165 4.335 4.170 -0.000 0.000 0.286 1078 I C 0.514 176.418 176.117 -0.356 0.000 1.287 1078 I CA 0.346 61.502 61.300 -0.241 0.000 1.396 1078 I CB -0.515 37.160 38.000 -0.541 0.000 1.062 1078 I HN 0.574 nan 8.210 nan 0.000 0.471 1079 Y N 2.090 122.402 120.300 0.019 0.000 2.461 1079 Y HA 0.530 5.080 4.550 -0.000 0.000 0.277 1079 Y C 1.672 177.599 175.900 0.045 0.000 1.182 1079 Y CA 0.146 58.241 58.100 -0.008 0.000 1.276 1079 Y CB 0.166 38.577 38.460 -0.083 0.000 1.087 1079 Y HN 0.395 nan 8.280 nan 0.000 0.519 1080 G N -0.812 108.078 108.800 0.149 0.000 1.676 1080 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.199 1080 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.199 1080 G C 0.772 175.722 174.900 0.084 0.000 1.990 1080 G CA 0.095 45.258 45.100 0.105 0.000 1.393 1080 G HN 0.075 nan 8.290 nan 0.000 0.449 1081 E N 0.441 120.706 120.200 0.110 0.000 2.720 1081 E HA 0.261 4.611 4.350 -0.000 0.000 0.260 1081 E C 0.640 177.328 176.600 0.147 0.000 0.967 1081 E CA 0.562 57.012 56.400 0.084 0.000 1.055 1081 E CB -0.020 29.712 29.700 0.053 0.000 2.411 1081 E HN 0.584 nan 8.360 nan 0.000 0.570 1082 K N 0.994 121.487 120.400 0.156 0.000 2.238 1082 K HA 0.441 4.761 4.320 -0.000 0.000 0.239 1082 K C -0.392 176.388 176.600 0.299 0.000 0.987 1082 K CA -0.704 55.697 56.287 0.190 0.000 0.857 1082 K CB 1.350 33.898 32.500 0.081 0.000 1.154 1082 K HN 0.140 nan 8.250 nan 0.000 0.439 1083 F N -1.473 118.528 119.950 0.085 0.000 2.650 1083 F HA 0.486 5.013 4.527 -0.000 0.000 0.320 1083 F C -0.111 175.688 175.800 -0.002 0.000 1.091 1083 F CA -1.136 56.882 58.000 0.031 0.000 0.962 1083 F CB 0.902 39.906 39.000 0.006 0.000 1.363 1083 F HN 0.611 nan 8.300 nan 0.000 0.482 1084 E N 0.330 120.580 120.200 0.083 0.000 2.371 1084 E HA 0.078 4.428 4.350 -0.000 0.000 0.257 1084 E C -1.083 175.411 176.600 -0.177 0.000 1.134 1084 E CA -0.376 55.988 56.400 -0.060 0.000 0.919 1084 E CB 0.428 30.132 29.700 0.007 0.000 1.025 1084 E HN 0.603 nan 8.360 nan 0.000 0.438 1085 D N 1.966 122.264 120.400 -0.170 0.000 2.367 1085 D HA -0.017 4.623 4.640 -0.000 0.000 0.255 1085 D C 0.919 177.070 176.300 -0.249 0.000 1.300 1085 D CA 0.265 54.102 54.000 -0.272 0.000 0.959 1085 D CB 0.644 41.282 40.800 -0.271 0.000 1.064 1085 D HN 0.605 nan 8.370 nan 0.000 0.509 1086 E N 3.675 123.777 120.200 -0.165 0.000 2.037 1086 E HA -0.303 4.047 4.350 -0.000 0.000 0.214 1086 E C 0.298 176.794 176.600 -0.175 0.000 1.041 1086 E CA 1.916 58.261 56.400 -0.091 0.000 0.872 1086 E CB 0.275 29.964 29.700 -0.018 0.000 0.785 1086 E HN 0.655 nan 8.360 nan 0.000 0.476 1087 N N -3.414 115.114 118.700 -0.286 0.000 3.277 1087 N HA 0.212 4.952 4.740 -0.000 0.000 0.278 1087 N C -1.255 173.953 175.510 -0.503 0.000 1.544 1087 N CA -0.638 52.234 53.050 -0.297 0.000 0.869 1087 N CB 0.083 38.522 38.487 -0.080 0.000 1.584 1087 N HN 0.049 nan 8.380 nan 0.000 0.564 1088 F N -0.338 119.639 119.950 0.046 0.000 2.841 1088 F HA 0.538 5.065 4.527 -0.000 0.000 0.358 1088 F C 0.869 176.691 175.800 0.036 0.000 1.261 1088 F CA -0.673 57.359 58.000 0.053 0.000 1.233 1088 F CB -0.212 38.821 39.000 0.055 0.000 1.008 1088 F HN 0.415 nan 8.300 nan 0.000 0.507 1089 I N -0.275 120.371 120.570 0.126 0.000 2.202 1089 I HA -0.193 3.977 4.170 -0.000 0.000 0.242 1089 I C 0.901 177.045 176.117 0.045 0.000 1.091 1089 I CA 1.148 62.490 61.300 0.070 0.000 1.368 1089 I CB -0.114 37.899 38.000 0.021 0.000 1.058 1089 I HN -0.039 nan 8.210 nan 0.000 0.410 1090 L N 1.066 122.309 121.223 0.032 0.000 2.371 1090 L HA 0.238 4.578 4.340 -0.000 0.000 0.272 1090 L C -0.084 176.780 176.870 -0.011 0.000 1.124 1090 L CA -0.140 54.688 54.840 -0.020 0.000 0.816 1090 L CB 0.640 42.678 42.059 -0.035 0.000 1.129 1090 L HN 0.033 nan 8.230 nan 0.000 0.448 1091 K N 0.208 120.580 120.400 -0.046 0.000 2.185 1091 K HA 0.404 4.724 4.320 -0.000 0.000 0.240 1091 K C -0.925 175.600 176.600 -0.125 0.000 0.983 1091 K CA -0.859 55.413 56.287 -0.026 0.000 0.873 1091 K CB 1.087 33.606 32.500 0.031 0.000 1.118 1091 K HN 0.384 nan 8.250 nan 0.000 0.441 1092 H N 0.715 119.781 119.070 -0.007 0.000 2.923 1092 H HA 0.031 4.587 4.556 -0.000 0.000 0.251 1092 H C 0.637 175.940 175.328 -0.041 0.000 1.741 1092 H CA -0.124 55.902 56.048 -0.037 0.000 1.387 1092 H CB -0.287 29.433 29.762 -0.070 0.000 1.740 1092 H HN 0.665 nan 8.280 nan 0.000 0.544 1093 T N -1.284 113.290 114.554 0.034 0.000 3.035 1093 T HA 0.213 4.563 4.350 -0.000 0.000 0.268 1093 T C 1.151 175.871 174.700 0.033 0.000 1.109 1093 T CA 0.453 62.569 62.100 0.026 0.000 1.119 1093 T CB 0.260 69.131 68.868 0.005 0.000 0.900 1093 T HN 0.627 nan 8.240 nan 0.000 0.503 1094 G N 0.766 109.590 108.800 0.040 0.000 2.324 1094 G HA2 0.425 4.385 3.960 -0.000 0.000 0.293 1094 G HA3 0.425 4.385 3.960 -0.000 0.000 0.293 1094 G C -3.381 171.545 174.900 0.044 0.000 1.297 1094 G CA -1.221 43.906 45.100 0.044 0.000 0.853 1094 G HN 0.006 nan 8.290 nan 0.000 0.535 1095 P HA 0.367 nan 4.420 nan 0.000 0.265 1095 P C 1.019 178.333 177.300 0.024 0.000 1.193 1095 P CA 2.097 65.223 63.100 0.043 0.000 0.765 1095 P CB 0.964 32.688 31.700 0.040 0.000 0.823 1096 G N 2.592 111.406 108.800 0.022 0.000 2.238 1096 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 1096 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 1096 G C 0.169 175.049 174.900 -0.033 0.000 0.996 1096 G CA -0.563 44.543 45.100 0.010 0.000 0.632 1096 G HN 0.460 nan 8.290 nan 0.000 0.503 1097 I N 1.648 122.183 120.570 -0.058 0.000 2.668 1097 I HA 0.262 4.432 4.170 -0.000 0.000 0.285 1097 I C 0.468 176.399 176.117 -0.310 0.000 1.168 1097 I CA -0.195 61.009 61.300 -0.160 0.000 1.424 1097 I CB 0.922 38.851 38.000 -0.119 0.000 1.377 1097 I HN 0.194 nan 8.210 nan 0.000 0.560 1098 L N 7.295 128.185 121.223 -0.555 0.000 2.272 1098 L HA 0.435 4.775 4.340 -0.000 0.000 0.289 1098 L C -0.048 176.150 176.870 -1.121 0.000 1.032 1098 L CA 0.509 54.806 54.840 -0.904 0.000 0.810 1098 L CB 1.316 42.569 42.059 -1.343 0.000 1.205 1098 L HN 0.646 nan 8.230 nan 0.000 0.422 1099 S N 4.857 119.978 115.700 -0.966 0.000 2.588 1099 S HA 0.685 5.155 4.470 -0.000 0.000 0.275 1099 S C -0.729 173.770 174.600 -0.168 0.000 1.130 1099 S CA -0.862 56.970 58.200 -0.612 0.000 0.855 1099 S CB 1.125 63.917 63.200 -0.681 0.000 1.116 1099 S HN 0.531 nan 8.310 nan 0.000 0.472 1100 M N 2.870 122.687 119.600 0.361 0.000 2.188 1100 M HA 0.328 4.808 4.480 -0.000 0.000 0.354 1100 M C 0.307 176.957 176.300 0.584 0.000 1.342 1100 M CA -0.308 55.264 55.300 0.453 0.000 1.117 1100 M CB 0.211 32.990 32.600 0.298 0.000 1.670 1100 M HN 0.733 nan 8.290 nan 0.000 0.466 1101 A N 4.918 128.052 122.820 0.523 0.000 2.650 1101 A HA 0.419 4.739 4.320 -0.000 0.000 0.320 1101 A C 0.244 178.021 177.584 0.322 0.000 1.466 1101 A CA -0.730 51.583 52.037 0.460 0.000 1.099 1101 A CB -0.865 18.313 19.000 0.296 0.000 1.136 1101 A HN 0.878 nan 8.150 nan 0.000 0.532 1102 N N 0.869 119.802 118.700 0.389 0.000 2.478 1102 N HA 0.623 5.363 4.740 -0.000 0.000 0.275 1102 N C -0.157 175.448 175.510 0.159 0.000 1.221 1102 N CA -0.163 53.013 53.050 0.210 0.000 0.979 1102 N CB 1.287 39.859 38.487 0.142 0.000 1.202 1102 N HN 0.287 nan 8.380 nan 0.000 0.564 1103 A N -0.697 122.174 122.820 0.086 0.000 3.154 1103 A HA 0.725 5.045 4.320 -0.000 0.000 0.310 1103 A C 0.614 178.220 177.584 0.038 0.000 1.093 1103 A CA -0.022 52.053 52.037 0.062 0.000 1.006 1103 A CB -1.362 17.664 19.000 0.043 0.000 1.084 1103 A HN 1.342 nan 8.150 nan 0.000 0.549 1104 G N 0.276 109.093 108.800 0.028 0.000 2.592 1104 G HA2 0.024 3.984 3.960 -0.000 0.000 0.684 1104 G HA3 0.024 3.984 3.960 -0.000 0.000 0.684 1104 G C -3.331 171.574 174.900 0.009 0.000 1.291 1104 G CA -0.810 44.294 45.100 0.006 0.000 0.891 1104 G HN 0.255 nan 8.290 nan 0.000 0.544 1105 P HA 0.234 nan 4.420 nan 0.000 0.265 1105 P C 0.284 177.597 177.300 0.023 0.000 1.193 1105 P CA 0.572 63.701 63.100 0.049 0.000 0.765 1105 P CB 0.220 31.956 31.700 0.059 0.000 0.823 1106 N N -0.274 118.428 118.700 0.004 0.000 2.741 1106 N HA -0.136 4.604 4.740 -0.000 0.000 0.250 1106 N C -0.063 175.412 175.510 -0.057 0.000 1.115 1106 N CA 1.677 54.703 53.050 -0.041 0.000 0.724 1106 N CB -2.244 36.239 38.487 -0.007 0.000 1.090 1106 N HN 0.590 nan 8.380 nan 0.000 0.558 1107 T N -3.734 110.781 114.554 -0.065 0.000 3.355 1107 T HA 0.191 4.541 4.350 -0.000 0.000 0.276 1107 T C 0.084 174.735 174.700 -0.081 0.000 1.003 1107 T CA -0.652 61.421 62.100 -0.046 0.000 0.943 1107 T CB 0.201 69.067 68.868 -0.002 0.000 1.158 1107 T HN 0.006 nan 8.240 nan 0.000 0.513 1108 N N 1.462 120.009 118.700 -0.255 0.000 2.475 1108 N HA 0.373 5.113 4.740 -0.000 0.000 0.267 1108 N C 0.803 176.250 175.510 -0.104 0.000 1.169 1108 N CA 0.368 53.199 53.050 -0.365 0.000 0.947 1108 N CB 1.692 39.502 38.487 -1.129 0.000 1.061 1108 N HN 0.619 nan 8.380 nan 0.000 0.466 1109 G N 0.634 109.492 108.800 0.096 0.000 2.667 1109 G HA2 0.035 3.995 3.960 -0.000 0.000 0.209 1109 G HA3 0.035 3.995 3.960 -0.000 0.000 0.209 1109 G C 0.727 175.807 174.900 0.299 0.000 1.963 1109 G CA 0.166 45.390 45.100 0.206 0.000 0.728 1109 G HN 0.532 nan 8.290 nan 0.000 0.807 1110 S N -0.936 114.902 115.700 0.231 0.000 2.628 1110 S HA 0.264 4.734 4.470 -0.000 0.000 0.246 1110 S C 0.678 175.571 174.600 0.489 0.000 1.062 1110 S CA -0.098 58.344 58.200 0.403 0.000 1.028 1110 S CB 0.113 63.492 63.200 0.298 0.000 0.985 1110 S HN 0.381 nan 8.310 nan 0.000 0.551 1111 Q N 1.271 121.223 119.800 0.254 0.000 2.364 1111 Q HA 0.486 4.826 4.340 -0.000 0.000 0.267 1111 Q C -0.703 175.486 176.000 0.314 0.000 0.999 1111 Q CA 0.100 56.002 55.803 0.166 0.000 0.886 1111 Q CB 0.442 29.226 28.738 0.075 0.000 1.243 1111 Q HN 0.665 nan 8.270 nan 0.000 0.415 1112 F N -0.156 119.912 119.950 0.196 0.000 2.715 1112 F HA 0.774 5.301 4.527 -0.000 0.000 0.318 1112 F C -1.524 174.393 175.800 0.196 0.000 1.141 1112 F CA -1.764 56.370 58.000 0.223 0.000 0.950 1112 F CB 1.125 40.289 39.000 0.273 0.000 1.374 1112 F HN 0.406 nan 8.300 nan 0.000 0.477 1113 F N 0.002 120.065 119.950 0.190 0.000 2.608 1113 F HA 0.798 5.325 4.527 -0.000 0.000 0.309 1113 F C -1.872 174.010 175.800 0.136 0.000 1.103 1113 F CA -1.885 56.141 58.000 0.044 0.000 0.954 1113 F CB 1.310 40.209 39.000 -0.168 0.000 1.267 1113 F HN 0.499 nan 8.300 nan 0.000 0.444 1114 I N 3.241 123.979 120.570 0.280 0.000 2.312 1114 I HA 0.301 4.471 4.170 -0.000 0.000 0.290 1114 I C -0.402 175.799 176.117 0.140 0.000 1.008 1114 I CA -0.621 60.778 61.300 0.165 0.000 1.226 1114 I CB 0.987 39.180 38.000 0.322 0.000 1.371 1114 I HN 0.682 nan 8.210 nan 0.000 0.468 1115 C N 4.030 123.373 119.300 0.072 0.000 2.644 1115 C HA 0.208 4.668 4.460 -0.000 0.000 0.417 1115 C C 1.664 176.702 174.990 0.079 0.000 1.304 1115 C CA -0.222 58.854 59.018 0.096 0.000 2.035 1115 C CB 0.143 27.945 27.740 0.103 0.000 2.673 1115 C HN 0.862 nan 8.230 nan 0.000 0.602 1116 T N -1.138 113.470 114.554 0.091 0.000 3.228 1116 T HA 0.589 4.939 4.350 -0.000 0.000 0.278 1116 T C -0.133 174.630 174.700 0.105 0.000 1.014 1116 T CA 0.313 62.463 62.100 0.084 0.000 0.904 1116 T CB 0.021 68.935 68.868 0.077 0.000 1.110 1116 T HN 1.177 nan 8.240 nan 0.000 0.541 1117 A N 0.738 123.632 122.820 0.124 0.000 2.544 1117 A HA 0.631 4.951 4.320 -0.000 0.000 0.291 1117 A C -1.451 176.205 177.584 0.119 0.000 1.055 1117 A CA -1.116 51.004 52.037 0.138 0.000 0.651 1117 A CB 0.851 19.974 19.000 0.204 0.000 1.296 1117 A HN 0.182 nan 8.150 nan 0.000 0.431 1118 K N 1.608 122.071 120.400 0.105 0.000 2.310 1118 K HA 0.358 4.678 4.320 -0.000 0.000 0.290 1118 K C -0.153 176.429 176.600 -0.029 0.000 1.077 1118 K CA 0.649 56.971 56.287 0.057 0.000 0.922 1118 K CB 0.114 32.653 32.500 0.065 0.000 1.057 1118 K HN 0.769 nan 8.250 nan 0.000 0.479 1119 T N 1.604 116.032 114.554 -0.210 0.000 3.326 1119 T HA 0.069 4.419 4.350 -0.000 0.000 0.274 1119 T C 0.997 175.138 174.700 -0.933 0.000 1.608 1119 T CA -0.746 60.791 62.100 -0.938 0.000 1.433 1119 T CB 0.499 68.951 68.868 -0.694 0.000 1.034 1119 T HN 0.659 nan 8.240 nan 0.000 0.694 1120 E N 1.591 121.518 120.200 -0.455 0.000 2.209 1120 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 1120 E C 1.381 177.889 176.600 -0.154 0.000 0.993 1120 E CA 1.133 57.435 56.400 -0.163 0.000 0.819 1120 E CB -0.709 29.007 29.700 0.027 0.000 0.745 1120 E HN 0.957 nan 8.360 nan 0.000 0.477 1121 W N 1.341 122.662 121.300 0.035 0.000 2.525 1121 W HA 0.118 4.778 4.660 -0.000 0.000 0.259 1121 W C 1.650 178.179 176.519 0.017 0.000 1.253 1121 W CA 0.227 57.580 57.345 0.012 0.000 1.262 1121 W CB -0.664 28.786 29.460 -0.017 0.000 1.122 1121 W HN -0.100 nan 8.180 nan 0.000 0.607 1122 L N 1.007 121.898 121.223 -0.554 0.000 2.492 1122 L HA 0.044 4.384 4.340 -0.000 0.000 0.223 1122 L C 0.453 177.300 176.870 -0.038 0.000 1.132 1122 L CA 0.225 54.903 54.840 -0.269 0.000 0.850 1122 L CB -0.858 40.794 42.059 -0.678 0.000 0.966 1122 L HN -0.193 nan 8.230 nan 0.000 0.454 1123 D N 1.318 121.726 120.400 0.015 0.000 2.450 1123 D HA 0.187 4.827 4.640 -0.000 0.000 0.247 1123 D C 1.263 177.565 176.300 0.004 0.000 1.162 1123 D CA 1.355 55.459 54.000 0.172 0.000 0.879 1123 D CB 1.221 42.102 40.800 0.134 0.000 1.163 1123 D HN 0.295 nan 8.370 nan 0.000 0.472 1124 G N 2.712 111.457 108.800 -0.091 0.000 2.199 1124 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.254 1124 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.254 1124 G C 1.054 175.321 174.900 -1.054 0.000 0.982 1124 G CA 0.449 45.132 45.100 -0.695 0.000 0.632 1124 G HN 0.525 nan 8.290 nan 0.000 0.529 1125 K N -0.544 119.643 120.400 -0.355 0.000 2.399 1125 K HA 0.239 4.559 4.320 -0.000 0.000 0.196 1125 K C 0.227 176.729 176.600 -0.163 0.000 1.103 1125 K CA 0.084 56.210 56.287 -0.268 0.000 0.986 1125 K CB 0.593 32.979 32.500 -0.189 0.000 0.952 1125 K HN 0.498 nan 8.250 nan 0.000 0.541 1126 H N 0.165 119.521 119.070 0.477 0.000 2.759 1126 H HA 0.203 4.759 4.556 -0.000 0.000 0.354 1126 H C -1.077 174.608 175.328 0.595 0.000 1.074 1126 H CA -0.782 55.605 56.048 0.565 0.000 1.226 1126 H CB 2.071 32.208 29.762 0.624 0.000 1.648 1126 H HN -0.252 nan 8.280 nan 0.000 0.529 1127 V N 4.374 124.577 119.914 0.480 0.000 2.415 1127 V HA 0.016 4.136 4.120 -0.000 0.000 0.267 1127 V C 0.669 176.921 176.094 0.263 0.000 1.042 1127 V CA -0.349 62.098 62.300 0.245 0.000 1.000 1127 V CB 0.572 32.407 31.823 0.021 0.000 1.015 1127 V HN 0.403 nan 8.190 nan 0.000 0.478 1128 V N 7.014 126.991 119.914 0.106 0.000 2.614 1128 V HA 0.250 4.370 4.120 -0.000 0.000 0.291 1128 V C 0.557 176.738 176.094 0.144 0.000 1.049 1128 V CA 0.280 62.529 62.300 -0.085 0.000 1.038 1128 V CB 0.806 32.462 31.823 -0.279 0.000 0.980 1128 V HN 0.947 nan 8.190 nan 0.000 0.481 1129 F N 1.082 120.982 119.950 -0.082 0.000 2.974 1129 F HA 0.778 5.305 4.527 -0.000 0.000 0.357 1129 F C 0.382 175.981 175.800 -0.334 0.000 1.114 1129 F CA 0.036 58.015 58.000 -0.035 0.000 1.099 1129 F CB 0.096 39.049 39.000 -0.079 0.000 1.205 1129 F HN 0.620 nan 8.300 nan 0.000 0.535 1130 G N 0.878 109.088 108.800 -0.984 0.000 2.550 1130 G HA2 0.505 4.465 3.960 -0.000 0.000 0.293 1130 G HA3 0.505 4.465 3.960 -0.000 0.000 0.293 1130 G C -2.364 171.976 174.900 -0.934 0.000 1.402 1130 G CA -0.896 43.346 45.100 -1.429 0.000 0.784 1130 G HN 0.324 nan 8.290 nan 0.000 0.482 1131 K N -0.327 119.653 120.400 -0.700 0.000 2.546 1131 K HA 0.567 4.887 4.320 -0.000 0.000 0.264 1131 K C -1.094 175.458 176.600 -0.080 0.000 0.937 1131 K CA -0.712 55.425 56.287 -0.249 0.000 0.833 1131 K CB 2.641 35.131 32.500 -0.017 0.000 1.378 1131 K HN 0.423 nan 8.250 nan 0.000 0.432 1132 V N 5.101 125.021 119.914 0.011 0.000 2.540 1132 V HA -0.011 4.109 4.120 -0.000 0.000 0.297 1132 V C 1.064 177.094 176.094 -0.108 0.000 1.024 1132 V CA 0.497 62.750 62.300 -0.078 0.000 1.105 1132 V CB 0.831 32.596 31.823 -0.097 0.000 0.938 1132 V HN 0.832 nan 8.190 nan 0.000 0.482 1133 K N 3.241 123.548 120.400 -0.154 0.000 2.078 1133 K HA 0.150 4.470 4.320 -0.000 0.000 0.203 1133 K C 0.230 176.765 176.600 -0.108 0.000 1.043 1133 K CA 0.624 56.853 56.287 -0.098 0.000 0.960 1133 K CB 0.260 32.708 32.500 -0.086 0.000 0.761 1133 K HN 0.681 nan 8.250 nan 0.000 0.448 1134 E N -0.892 119.211 120.200 -0.162 0.000 2.393 1134 E HA 0.322 4.672 4.350 -0.000 0.000 0.273 1134 E C -0.077 176.412 176.600 -0.185 0.000 0.918 1134 E CA -0.568 55.748 56.400 -0.141 0.000 0.773 1134 E CB 1.874 31.501 29.700 -0.122 0.000 1.275 1134 E HN 0.295 nan 8.360 nan 0.000 0.451 1135 G N 0.932 109.655 108.800 -0.129 0.000 2.130 1135 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.216 1135 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.216 1135 G C 0.603 175.445 174.900 -0.096 0.000 0.999 1135 G CA 0.477 45.507 45.100 -0.117 0.000 0.686 1135 G HN 0.397 nan 8.290 nan 0.000 0.515 1136 M N 1.451 121.005 119.600 -0.078 0.000 2.374 1136 M HA 0.074 4.554 4.480 -0.000 0.000 0.264 1136 M C 2.101 178.383 176.300 -0.031 0.000 1.067 1136 M CA 2.338 57.608 55.300 -0.049 0.000 1.103 1136 M CB -0.680 31.898 32.600 -0.037 0.000 1.402 1136 M HN 0.618 nan 8.290 nan 0.000 0.444 1137 N N -1.092 117.589 118.700 -0.031 0.000 2.457 1137 N HA -0.091 4.649 4.740 -0.000 0.000 0.180 1137 N C 1.099 176.600 175.510 -0.015 0.000 1.050 1137 N CA 0.589 53.627 53.050 -0.021 0.000 0.906 1137 N CB -0.162 38.314 38.487 -0.018 0.000 0.968 1137 N HN 0.224 nan 8.380 nan 0.000 0.445 1138 I N 0.895 121.454 120.570 -0.018 0.000 2.500 1138 I HA -0.053 4.117 4.170 -0.000 0.000 0.252 1138 I C 2.142 178.252 176.117 -0.012 0.000 1.142 1138 I CA 0.381 61.679 61.300 -0.005 0.000 1.451 1138 I CB -0.779 37.218 38.000 -0.004 0.000 1.093 1138 I HN 0.065 nan 8.210 nan 0.000 0.430 1139 V N 0.650 120.551 119.914 -0.022 0.000 2.307 1139 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 1139 V C 2.451 178.532 176.094 -0.022 0.000 1.045 1139 V CA 1.550 63.837 62.300 -0.023 0.000 1.024 1139 V CB -0.683 31.142 31.823 0.004 0.000 0.651 1139 V HN 0.302 nan 8.190 nan 0.000 0.449 1140 E N 0.291 120.480 120.200 -0.019 0.000 2.085 1140 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 1140 E C 2.262 178.828 176.600 -0.056 0.000 0.994 1140 E CA 1.591 57.974 56.400 -0.028 0.000 0.801 1140 E CB -0.398 29.288 29.700 -0.023 0.000 0.743 1140 E HN 0.588 nan 8.360 nan 0.000 0.453 1141 A N 0.184 122.980 122.820 -0.041 0.000 1.968 1141 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 1141 A C 2.106 179.656 177.584 -0.056 0.000 1.169 1141 A CA 1.084 53.087 52.037 -0.055 0.000 0.638 1141 A CB -0.365 18.656 19.000 0.035 0.000 0.812 1141 A HN 0.196 nan 8.150 nan 0.000 0.446 1142 M N -0.036 119.572 119.600 0.013 0.000 2.065 1142 M HA -0.233 4.247 4.480 -0.000 0.000 0.259 1142 M C 2.236 178.553 176.300 0.027 0.000 1.069 1142 M CA 2.227 57.563 55.300 0.060 0.000 1.110 1142 M CB -0.423 32.143 32.600 -0.057 0.000 1.328 1142 M HN 0.732 nan 8.290 nan 0.000 0.405 1143 E N -0.398 119.778 120.200 -0.040 0.000 2.268 1143 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 1143 E C 1.756 178.286 176.600 -0.116 0.000 0.995 1143 E CA 0.787 57.166 56.400 -0.034 0.000 0.836 1143 E CB -0.447 29.247 29.700 -0.010 0.000 0.763 1143 E HN 0.474 nan 8.360 nan 0.000 0.491 1144 R N -0.388 119.932 120.500 -0.300 0.000 2.341 1144 R HA -0.033 4.307 4.340 -0.000 0.000 0.213 1144 R C 0.164 176.074 176.300 -0.651 0.000 1.082 1144 R CA 0.696 56.494 56.100 -0.504 0.000 1.017 1144 R CB -0.006 29.869 30.300 -0.707 0.000 0.860 1144 R HN 0.201 nan 8.270 nan 0.000 0.473 1145 F N -1.382 118.578 119.950 0.018 0.000 2.708 1145 F HA 0.366 4.893 4.527 -0.000 0.000 0.300 1145 F C 1.007 176.826 175.800 0.033 0.000 1.118 1145 F CA -0.544 57.470 58.000 0.024 0.000 1.307 1145 F CB 0.798 39.810 39.000 0.021 0.000 0.986 1145 F HN -0.113 nan 8.300 nan 0.000 0.522 1146 G N -0.487 108.389 108.800 0.127 0.000 3.211 1146 G HA2 0.660 4.620 3.960 -0.000 0.000 0.262 1146 G HA3 0.660 4.620 3.960 -0.000 0.000 0.262 1146 G C -0.757 174.189 174.900 0.077 0.000 1.352 1146 G CA -0.339 44.825 45.100 0.107 0.000 1.004 1146 G HN 0.148 nan 8.290 nan 0.000 0.559 1147 S N -2.030 113.712 115.700 0.070 0.000 2.819 1147 S HA 0.486 4.956 4.470 -0.000 0.000 0.299 1147 S C 0.782 175.415 174.600 0.054 0.000 1.192 1147 S CA -0.756 57.477 58.200 0.055 0.000 0.847 1147 S CB 1.699 64.931 63.200 0.054 0.000 1.224 1147 S HN 0.327 nan 8.310 nan 0.000 0.537 1148 R N 1.534 122.058 120.500 0.040 0.000 2.120 1148 R HA 0.006 4.346 4.340 -0.000 0.000 0.234 1148 R C 1.965 178.288 176.300 0.037 0.000 1.123 1148 R CA 1.593 57.712 56.100 0.033 0.000 0.975 1148 R CB -1.589 28.719 30.300 0.014 0.000 0.866 1148 R HN 0.830 nan 8.270 nan 0.000 0.446 1149 N N -0.294 118.429 118.700 0.039 0.000 2.250 1149 N HA -0.128 4.612 4.740 -0.000 0.000 0.181 1149 N C 1.070 176.613 175.510 0.055 0.000 1.017 1149 N CA 1.751 54.825 53.050 0.040 0.000 0.866 1149 N CB 0.433 38.942 38.487 0.037 0.000 0.985 1149 N HN 0.299 nan 8.380 nan 0.000 0.429 1150 G N 1.031 109.869 108.800 0.063 0.000 3.180 1150 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.197 1150 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.197 1150 G C -0.120 174.822 174.900 0.071 0.000 1.149 1150 G CA -0.057 45.083 45.100 0.068 0.000 0.847 1150 G HN 0.427 nan 8.290 nan 0.000 0.469 1151 K N 2.602 123.045 120.400 0.072 0.000 2.543 1151 K HA 0.247 4.567 4.320 -0.000 0.000 0.279 1151 K C 0.334 176.987 176.600 0.088 0.000 1.001 1151 K CA 1.244 57.578 56.287 0.078 0.000 1.088 1151 K CB 0.008 32.547 32.500 0.066 0.000 0.863 1151 K HN 0.535 nan 8.250 nan 0.000 0.488 1152 T N 1.034 115.648 114.554 0.101 0.000 2.749 1152 T HA 0.148 4.498 4.350 -0.000 0.000 0.287 1152 T C 1.302 176.066 174.700 0.107 0.000 0.970 1152 T CA -0.348 61.824 62.100 0.119 0.000 0.980 1152 T CB 1.596 70.545 68.868 0.135 0.000 0.924 1152 T HN 0.591 nan 8.240 nan 0.000 0.456 1153 S N 3.628 119.404 115.700 0.127 0.000 2.351 1153 S HA -0.061 4.409 4.470 -0.000 0.000 0.220 1153 S C 0.736 175.369 174.600 0.055 0.000 1.035 1153 S CA 0.607 58.870 58.200 0.105 0.000 1.031 1153 S CB -0.530 62.764 63.200 0.156 0.000 0.928 1153 S HN 0.792 nan 8.310 nan 0.000 0.433 1154 K N 1.348 121.763 120.400 0.024 0.000 2.123 1154 K HA 0.385 4.705 4.320 -0.000 0.000 0.248 1154 K C -0.557 176.034 176.600 -0.016 0.000 0.969 1154 K CA -0.656 55.579 56.287 -0.086 0.000 0.882 1154 K CB 1.138 33.420 32.500 -0.362 0.000 1.080 1154 K HN 0.161 nan 8.250 nan 0.000 0.441 1155 K N 3.433 123.823 120.400 -0.015 0.000 2.250 1155 K HA 0.117 4.437 4.320 -0.000 0.000 0.285 1155 K C -0.459 176.170 176.600 0.049 0.000 1.097 1155 K CA -0.422 55.889 56.287 0.039 0.000 0.913 1155 K CB 0.237 32.762 32.500 0.042 0.000 1.179 1155 K HN 0.364 nan 8.250 nan 0.000 0.462 1156 I N 4.210 124.841 120.570 0.102 0.000 2.416 1156 I HA 0.151 4.321 4.170 -0.000 0.000 0.288 1156 I C 0.257 176.497 176.117 0.204 0.000 1.051 1156 I CA -0.071 61.307 61.300 0.130 0.000 1.375 1156 I CB 0.759 38.847 38.000 0.146 0.000 1.407 1156 I HN 0.629 nan 8.210 nan 0.000 0.516 1157 T N 6.744 121.401 114.554 0.172 0.000 2.906 1157 T HA 0.579 4.928 4.350 -0.000 0.000 0.295 1157 T C 0.279 175.085 174.700 0.177 0.000 1.075 1157 T CA -0.455 61.753 62.100 0.181 0.000 1.005 1157 T CB 2.140 71.079 68.868 0.118 0.000 1.136 1157 T HN 0.271 nan 8.240 nan 0.000 0.498 1158 I N 2.675 123.326 120.570 0.135 0.000 2.257 1158 I HA 0.248 4.418 4.170 -0.000 0.000 0.290 1158 I C 1.635 177.795 176.117 0.073 0.000 1.137 1158 I CA -0.469 60.871 61.300 0.067 0.000 1.255 1158 I CB 0.370 38.292 38.000 -0.130 0.000 1.485 1158 I HN 0.833 nan 8.210 nan 0.000 0.534 1159 A N 3.888 126.771 122.820 0.104 0.000 1.892 1159 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 1159 A C 0.951 178.591 177.584 0.095 0.000 1.188 1159 A CA 1.713 53.806 52.037 0.093 0.000 0.631 1159 A CB -0.086 18.973 19.000 0.098 0.000 0.822 1159 A HN 0.614 nan 8.150 nan 0.000 0.447 1160 D N -3.705 116.777 120.400 0.137 0.000 2.596 1160 D HA 0.547 5.187 4.640 -0.000 0.000 0.262 1160 D C -1.292 175.108 176.300 0.167 0.000 1.210 1160 D CA 0.480 54.568 54.000 0.147 0.000 0.873 1160 D CB 2.117 43.043 40.800 0.209 0.000 1.408 1160 D HN 0.663 nan 8.370 nan 0.000 0.441 1161 C N -0.508 118.791 119.300 -0.003 0.000 3.303 1161 C HA 1.028 5.488 4.460 -0.000 0.000 0.340 1161 C C -0.092 174.499 174.990 -0.664 0.000 1.274 1161 C CA -0.221 58.594 59.018 -0.337 0.000 1.234 1161 C CB 1.129 28.917 27.740 0.080 0.000 1.532 1161 C HN 0.808 nan 8.230 nan 0.000 0.483 1162 G N 0.313 108.422 108.800 -1.152 0.000 2.342 1162 G HA2 0.521 4.481 3.960 -0.000 0.000 0.297 1162 G HA3 0.521 4.481 3.960 -0.000 0.000 0.297 1162 G C -2.385 172.287 174.900 -0.380 0.000 1.313 1162 G CA -0.440 44.307 45.100 -0.588 0.000 0.830 1162 G HN 1.125 nan 8.290 nan 0.000 0.506 1163 Q N -0.676 119.081 119.800 -0.072 0.000 2.256 1163 Q HA 0.681 5.021 4.340 -0.000 0.000 0.257 1163 Q C 0.074 176.170 176.000 0.161 0.000 0.936 1163 Q CA -0.666 55.168 55.803 0.052 0.000 0.903 1163 Q CB 1.431 30.177 28.738 0.014 0.000 1.263 1163 Q HN 0.433 nan 8.270 nan 0.000 0.440 1164 L N 1.697 123.030 121.223 0.182 0.000 2.642 1164 L HA 0.443 4.783 4.340 -0.000 0.000 0.233 1164 L C 0.547 177.466 176.870 0.081 0.000 1.077 1164 L CA 0.215 55.145 54.840 0.150 0.000 0.879 1164 L CB 0.673 42.829 42.059 0.162 0.000 1.151 1164 L HN 0.703 nan 8.230 nan 0.000 0.495 1165 E N 0.000 120.243 120.200 0.071 0.000 2.725 1165 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1165 E CA 0.000 56.428 56.400 0.047 0.000 0.976 1165 E CB 0.000 29.724 29.700 0.039 0.000 0.812 1165 E HN 0.000 nan 8.360 nan 0.000 0.440