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 2bt4_1_F DATA FIRST_RESID 1002 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QRQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1002 R C 0.000 176.309 176.300 0.016 0.000 0.893 1002 R CA 0.000 56.109 56.100 0.015 0.000 0.921 1002 R CB 0.000 30.308 30.300 0.014 0.000 0.687 1003 S N 0.470 116.176 115.700 0.012 0.000 2.722 1003 S HA 0.368 4.840 4.470 0.004 0.000 0.292 1003 S C 0.876 175.485 174.600 0.015 0.000 1.135 1003 S CA -0.802 57.407 58.200 0.015 0.000 1.003 1003 S CB 1.179 64.388 63.200 0.013 0.000 1.067 1003 S HN 0.488 nan 8.310 nan 0.000 0.546 1004 L N 1.063 122.300 121.223 0.023 0.000 2.191 1004 L HA 0.050 4.392 4.340 0.004 0.000 0.212 1004 L C 2.740 179.622 176.870 0.021 0.000 1.103 1004 L CA 2.021 56.878 54.840 0.028 0.000 0.769 1004 L CB -1.255 40.832 42.059 0.046 0.000 0.908 1004 L HN 0.975 nan 8.230 nan 0.000 0.438 1005 A N -0.932 121.899 122.820 0.018 0.000 1.968 1005 A HA -0.108 4.214 4.320 0.004 0.000 0.217 1005 A C 1.963 179.547 177.584 0.000 0.000 1.169 1005 A CA 1.440 53.484 52.037 0.012 0.000 0.638 1005 A CB -0.316 18.691 19.000 0.012 0.000 0.812 1005 A HN 0.454 nan 8.150 nan 0.000 0.446 1006 N N -0.660 118.038 118.700 -0.004 0.000 2.325 1006 N HA 0.354 5.096 4.740 0.004 0.000 0.182 1006 N C -0.008 175.482 175.510 -0.033 0.000 1.088 1006 N CA 0.985 54.026 53.050 -0.015 0.000 0.879 1006 N CB 0.586 39.067 38.487 -0.010 0.000 0.983 1006 N HN 0.469 nan 8.380 nan 0.000 0.471 1007 A N 0.517 123.314 122.820 -0.038 0.000 2.589 1007 A HA 0.587 4.910 4.320 0.004 0.000 0.296 1007 A C -2.864 174.675 177.584 -0.076 0.000 1.062 1007 A CA -1.086 50.901 52.037 -0.084 0.000 0.686 1007 A CB 1.482 20.433 19.000 -0.083 0.000 1.282 1007 A HN -0.187 nan 8.150 nan 0.000 0.404 1008 P HA 0.450 nan 4.420 nan 0.000 0.274 1008 P C -0.578 176.763 177.300 0.069 0.000 1.231 1008 P CA -0.078 62.996 63.100 -0.043 0.000 0.790 1008 P CB 0.439 32.101 31.700 -0.064 0.000 0.951 1009 I N 1.871 122.509 120.570 0.114 0.000 2.416 1009 I HA 0.162 4.334 4.170 0.004 0.000 0.288 1009 I C 0.999 177.230 176.117 0.190 0.000 1.051 1009 I CA -0.515 60.871 61.300 0.142 0.000 1.375 1009 I CB 0.458 38.518 38.000 0.100 0.000 1.407 1009 I HN 0.266 nan 8.210 nan 0.000 0.516 1010 M N 8.312 128.008 119.600 0.161 0.000 2.162 1010 M HA 0.396 4.878 4.480 0.004 0.000 0.356 1010 M C -0.833 175.455 176.300 -0.021 0.000 1.303 1010 M CA 0.466 55.766 55.300 0.000 0.000 1.116 1010 M CB 0.218 32.662 32.600 -0.260 0.000 1.632 1010 M HN 0.349 nan 8.290 nan 0.000 0.469 1011 I N 7.067 127.605 120.570 -0.053 0.000 2.382 1011 I HA 0.324 4.496 4.170 0.004 0.000 0.285 1011 I C -1.120 174.838 176.117 -0.266 0.000 1.007 1011 I CA -0.469 60.773 61.300 -0.097 0.000 1.142 1011 I CB 0.814 38.820 38.000 0.010 0.000 1.289 1011 I HN 0.605 nan 8.210 nan 0.000 0.453 1012 L N 6.855 127.984 121.223 -0.155 0.000 2.317 1012 L HA 0.529 4.871 4.340 0.004 0.000 0.281 1012 L C -0.334 176.487 176.870 -0.081 0.000 1.024 1012 L CA -0.584 54.197 54.840 -0.098 0.000 0.810 1012 L CB 1.391 43.466 42.059 0.026 0.000 1.240 1012 L HN 0.569 nan 8.230 nan 0.000 0.427 1013 N N 1.821 120.486 118.700 -0.057 0.000 2.346 1013 N HA 0.372 5.114 4.740 0.004 0.000 0.289 1013 N C -0.156 175.393 175.510 0.066 0.000 1.027 1013 N CA -0.293 52.758 53.050 0.001 0.000 0.864 1013 N CB 2.662 41.123 38.487 -0.045 0.000 1.370 1013 N HN 0.751 nan 8.380 nan 0.000 0.481 1014 G N 1.548 110.381 108.800 0.056 0.000 2.508 1014 G HA2 0.330 4.292 3.960 0.004 0.000 0.278 1014 G HA3 0.330 4.292 3.960 0.004 0.000 0.278 1014 G C -2.481 172.398 174.900 -0.034 0.000 1.389 1014 G CA -0.868 44.258 45.100 0.043 0.000 1.050 1014 G HN 0.269 nan 8.290 nan 0.000 0.522 1015 P HA 0.015 nan 4.420 nan 0.000 0.266 1015 P C -0.125 177.096 177.300 -0.130 0.000 1.195 1015 P CA 0.272 63.259 63.100 -0.189 0.000 0.768 1015 P CB 0.674 32.118 31.700 -0.426 0.000 0.838 1016 N N 0.015 118.664 118.700 -0.084 0.000 2.967 1016 N HA -0.170 4.572 4.740 0.004 0.000 0.218 1016 N C 1.013 176.485 175.510 -0.063 0.000 0.870 1016 N CA 0.914 53.920 53.050 -0.072 0.000 1.030 1016 N CB -1.630 36.802 38.487 -0.091 0.000 1.027 1016 N HN 0.399 nan 8.380 nan 0.000 0.603 1017 L N 2.046 123.246 121.223 -0.040 0.000 2.376 1017 L HA -0.049 4.293 4.340 0.004 0.000 0.219 1017 L C 2.159 179.033 176.870 0.007 0.000 1.133 1017 L CA 1.056 55.882 54.840 -0.022 0.000 0.816 1017 L CB -0.414 41.663 42.059 0.030 0.000 0.933 1017 L HN 0.340 nan 8.230 nan 0.000 0.449 1018 N N 1.191 119.904 118.700 0.021 0.000 2.348 1018 N HA -0.215 4.527 4.740 0.004 0.000 0.185 1018 N C 1.352 176.867 175.510 0.007 0.000 1.019 1018 N CA 1.349 54.419 53.050 0.034 0.000 0.880 1018 N CB -0.334 38.179 38.487 0.044 0.000 0.965 1018 N HN 0.431 nan 8.380 nan 0.000 0.437 1019 L N 0.250 121.462 121.223 -0.019 0.000 2.653 1019 L HA 0.281 4.623 4.340 0.004 0.000 0.231 1019 L C 0.446 177.287 176.870 -0.048 0.000 1.153 1019 L CA -0.709 54.113 54.840 -0.030 0.000 0.933 1019 L CB -0.186 41.852 42.059 -0.035 0.000 1.175 1019 L HN 0.029 nan 8.230 nan 0.000 0.473 1020 L N 1.267 122.457 121.223 -0.054 0.000 2.543 1020 L HA 0.171 4.514 4.340 0.004 0.000 0.285 1020 L C 1.293 178.146 176.870 -0.027 0.000 1.236 1020 L CA 1.691 56.493 54.840 -0.064 0.000 0.871 1020 L CB 0.460 42.498 42.059 -0.035 0.000 1.121 1020 L HN 0.370 nan 8.230 nan 0.000 0.501 1021 G N 2.366 111.161 108.800 -0.009 0.000 2.241 1021 G HA2 -0.308 3.654 3.960 0.004 0.000 0.244 1021 G HA3 -0.308 3.654 3.960 0.004 0.000 0.244 1021 G C 0.851 175.759 174.900 0.013 0.000 0.998 1021 G CA 0.503 45.611 45.100 0.012 0.000 0.621 1021 G HN 0.635 nan 8.290 nan 0.000 0.519 1022 Q N 0.007 119.808 119.800 0.002 0.000 2.425 1022 Q HA 0.218 4.560 4.340 0.004 0.000 0.204 1022 Q C 1.199 177.209 176.000 0.016 0.000 0.933 1022 Q CA 1.024 56.831 55.803 0.005 0.000 0.939 1022 Q CB 0.265 29.001 28.738 -0.003 0.000 1.044 1022 Q HN 0.845 nan 8.270 nan 0.000 0.513 1023 R N -2.055 118.463 120.500 0.030 0.000 2.741 1023 R HA 0.189 4.531 4.340 0.004 0.000 0.276 1023 R C -1.216 175.148 176.300 0.107 0.000 1.028 1023 R CA -0.911 55.221 56.100 0.052 0.000 0.865 1023 R CB 0.473 30.798 30.300 0.041 0.000 1.268 1023 R HN -0.135 nan 8.270 nan 0.000 0.475 1024 Q N -0.178 119.691 119.800 0.115 0.000 2.439 1024 Q HA -0.113 4.229 4.340 0.004 0.000 0.325 1024 Q C -1.522 174.573 176.000 0.159 0.000 1.372 1024 Q CA 0.589 56.483 55.803 0.152 0.000 0.909 1024 Q CB -0.701 28.195 28.738 0.263 0.000 1.167 1024 Q HN 0.578 nan 8.270 nan 0.000 0.418 1025 P HA -0.166 nan 4.420 nan 0.000 0.223 1025 P C 0.393 177.723 177.300 0.050 0.000 1.151 1025 P CA 1.323 64.475 63.100 0.085 0.000 0.787 1025 P CB 0.245 31.977 31.700 0.054 0.000 0.788 1026 E N -0.456 119.758 120.200 0.024 0.000 2.418 1026 E HA 0.000 4.352 4.350 0.004 0.000 0.197 1026 E C 1.962 178.530 176.600 -0.053 0.000 1.026 1026 E CA 0.725 57.120 56.400 -0.008 0.000 0.862 1026 E CB -0.607 29.086 29.700 -0.011 0.000 0.799 1026 E HN 0.355 nan 8.360 nan 0.000 0.518 1027 I N -1.516 118.995 120.570 -0.097 0.000 3.445 1027 I HA 0.013 4.185 4.170 0.004 0.000 0.288 1027 I C 0.911 176.812 176.117 -0.360 0.000 1.198 1027 I CA 0.514 61.633 61.300 -0.301 0.000 1.417 1027 I CB 0.350 38.042 38.000 -0.513 0.000 1.205 1027 I HN 0.043 nan 8.210 nan 0.000 0.448 1028 Y N 0.815 121.133 120.300 0.030 0.000 2.453 1028 Y HA 0.457 5.008 4.550 0.003 0.000 0.247 1028 Y C 1.160 177.081 175.900 0.035 0.000 1.124 1028 Y CA 0.201 58.326 58.100 0.041 0.000 1.243 1028 Y CB 0.946 39.433 38.460 0.044 0.000 1.213 1028 Y HN 0.148 nan 8.280 nan 0.000 0.523 1029 G N 0.625 109.516 108.800 0.150 0.000 2.757 1029 G HA2 -0.215 3.747 3.960 0.004 0.000 0.638 1029 G HA3 -0.215 3.747 3.960 0.004 0.000 0.638 1029 G C 0.399 175.349 174.900 0.083 0.000 1.344 1029 G CA -0.142 45.013 45.100 0.091 0.000 0.855 1029 G HN 0.344 nan 8.290 nan 0.000 0.537 1030 S N -0.804 114.925 115.700 0.048 0.000 2.539 1030 S HA 0.362 4.834 4.470 0.004 0.000 0.221 1030 S C 0.165 174.774 174.600 0.015 0.000 0.987 1030 S CA 0.574 58.794 58.200 0.032 0.000 0.929 1030 S CB 0.556 63.769 63.200 0.022 0.000 0.832 1030 S HN 0.636 nan 8.310 nan 0.000 0.492 1031 D N 3.804 124.211 120.400 0.012 0.000 2.382 1031 D HA 0.343 4.986 4.640 0.004 0.000 0.245 1031 D C 0.825 177.114 176.300 -0.018 0.000 1.120 1031 D CA 0.394 54.386 54.000 -0.014 0.000 0.890 1031 D CB 1.218 42.001 40.800 -0.028 0.000 1.201 1031 D HN 0.410 nan 8.370 nan 0.000 0.433 1032 T N -0.741 113.791 114.554 -0.037 0.000 2.810 1032 T HA 0.149 4.501 4.350 0.004 0.000 0.277 1032 T C 1.174 175.837 174.700 -0.062 0.000 0.973 1032 T CA -0.763 61.313 62.100 -0.039 0.000 0.949 1032 T CB 0.595 69.440 68.868 -0.039 0.000 1.075 1032 T HN 0.158 nan 8.240 nan 0.000 0.537 1033 L N 0.903 122.102 121.223 -0.040 0.000 2.141 1033 L HA 0.179 4.521 4.340 0.004 0.000 0.209 1033 L C 2.743 179.523 176.870 -0.151 0.000 1.094 1033 L CA 1.996 56.818 54.840 -0.030 0.000 0.763 1033 L CB -1.404 40.701 42.059 0.077 0.000 0.908 1033 L HN 0.929 nan 8.230 nan 0.000 0.437 1034 A N -0.930 121.804 122.820 -0.143 0.000 1.933 1034 A HA -0.209 4.113 4.320 0.004 0.000 0.218 1034 A C 1.981 179.416 177.584 -0.247 0.000 1.175 1034 A CA 1.825 53.734 52.037 -0.213 0.000 0.628 1034 A CB -0.654 18.270 19.000 -0.127 0.000 0.814 1034 A HN 0.483 nan 8.150 nan 0.000 0.444 1035 D N -0.146 120.148 120.400 -0.177 0.000 2.117 1035 D HA -0.106 4.536 4.640 0.004 0.000 0.197 1035 D C 2.097 178.266 176.300 -0.217 0.000 0.987 1035 D CA 1.473 55.377 54.000 -0.161 0.000 0.829 1035 D CB -0.413 40.325 40.800 -0.104 0.000 0.961 1035 D HN 0.239 nan 8.370 nan 0.000 0.460 1036 V N 1.205 120.959 119.914 -0.267 0.000 2.343 1036 V HA -0.234 3.888 4.120 0.004 0.000 0.247 1036 V C 2.495 178.300 176.094 -0.482 0.000 1.051 1036 V CA 1.818 63.904 62.300 -0.357 0.000 1.036 1036 V CB -0.509 31.058 31.823 -0.427 0.000 0.654 1036 V HN 0.227 nan 8.190 nan 0.000 0.451 1037 E N 0.387 120.067 120.200 -0.867 0.000 2.085 1037 E HA -0.263 4.089 4.350 0.004 0.000 0.194 1037 E C 2.215 178.527 176.600 -0.480 0.000 0.994 1037 E CA 1.520 57.217 56.400 -1.172 0.000 0.801 1037 E CB -0.250 28.604 29.700 -1.411 0.000 0.743 1037 E HN 0.570 nan 8.360 nan 0.000 0.453 1038 A N 0.982 123.602 122.820 -0.334 0.000 1.933 1038 A HA -0.146 4.176 4.320 0.004 0.000 0.218 1038 A C 2.213 179.721 177.584 -0.127 0.000 1.175 1038 A CA 1.047 52.972 52.037 -0.186 0.000 0.628 1038 A CB -0.605 18.307 19.000 -0.146 0.000 0.814 1038 A HN 0.344 nan 8.150 nan 0.000 0.444 1039 L N -0.909 120.234 121.223 -0.133 0.000 2.083 1039 L HA -0.243 4.100 4.340 0.004 0.000 0.209 1039 L C 2.667 179.524 176.870 -0.022 0.000 1.083 1039 L CA 1.308 56.106 54.840 -0.070 0.000 0.752 1039 L CB -0.484 41.529 42.059 -0.078 0.000 0.899 1039 L HN 0.516 nan 8.230 nan 0.000 0.433 1040 C N -1.396 117.887 119.300 -0.028 0.000 2.446 1040 C HA -0.098 4.364 4.460 0.004 0.000 0.277 1040 C C 2.770 177.794 174.990 0.055 0.000 1.275 1040 C CA 0.207 59.265 59.018 0.068 0.000 1.727 1040 C CB -0.405 27.434 27.740 0.164 0.000 2.010 1040 C HN 0.333 nan 8.230 nan 0.000 0.486 1041 V N 1.503 121.417 119.914 0.000 0.000 2.287 1041 V HA -0.273 3.849 4.120 0.004 0.000 0.248 1041 V C 2.538 178.641 176.094 0.016 0.000 1.053 1041 V CA 2.311 64.613 62.300 0.004 0.000 1.027 1041 V CB -0.702 31.098 31.823 -0.039 0.000 0.646 1041 V HN 0.606 nan 8.190 nan 0.000 0.447 1042 K N 0.347 120.750 120.400 0.004 0.000 2.026 1042 K HA -0.165 4.157 4.320 0.004 0.000 0.208 1042 K C 2.185 178.812 176.600 0.046 0.000 1.048 1042 K CA 1.638 57.933 56.287 0.013 0.000 0.929 1042 K CB -0.367 32.133 32.500 -0.001 0.000 0.713 1042 K HN 0.400 nan 8.250 nan 0.000 0.439 1043 A N 0.945 123.811 122.820 0.076 0.000 1.933 1043 A HA -0.062 4.260 4.320 0.004 0.000 0.218 1043 A C 2.300 180.017 177.584 0.222 0.000 1.175 1043 A CA 1.769 53.896 52.037 0.150 0.000 0.628 1043 A CB -0.713 18.380 19.000 0.155 0.000 0.814 1043 A HN 0.513 nan 8.150 nan 0.000 0.444 1044 A N -0.092 122.820 122.820 0.153 0.000 1.898 1044 A HA 0.212 4.534 4.320 0.004 0.000 0.216 1044 A C 2.505 180.166 177.584 0.128 0.000 1.181 1044 A CA 1.892 54.020 52.037 0.153 0.000 0.620 1044 A CB -1.036 18.027 19.000 0.104 0.000 0.819 1044 A HN 1.048 nan 8.150 nan 0.000 0.442 1045 A N -0.006 122.857 122.820 0.072 0.000 1.940 1045 A HA 0.109 4.431 4.320 0.004 0.000 0.219 1045 A C 2.416 180.000 177.584 -0.000 0.000 1.176 1045 A CA 2.076 54.133 52.037 0.032 0.000 0.631 1045 A CB -0.953 18.055 19.000 0.013 0.000 0.814 1045 A HN 1.131 nan 8.150 nan 0.000 0.446 1046 A N -1.774 121.029 122.820 -0.029 0.000 2.125 1046 A HA -0.118 4.204 4.320 0.004 0.000 0.219 1046 A C 1.603 178.977 177.584 -0.351 0.000 1.156 1046 A CA 1.276 53.208 52.037 -0.176 0.000 0.671 1046 A CB -0.604 18.264 19.000 -0.220 0.000 0.794 1046 A HN 0.687 nan 8.150 nan 0.000 0.459 1047 H N -1.766 117.319 119.070 0.026 0.000 2.528 1047 H HA 0.306 4.864 4.556 0.004 0.000 0.282 1047 H C 1.343 176.684 175.328 0.021 0.000 1.097 1047 H CA 0.434 56.498 56.048 0.026 0.000 1.121 1047 H CB 0.244 30.026 29.762 0.034 0.000 1.590 1047 H HN 0.589 nan 8.280 nan 0.000 0.553 1048 G N 0.864 109.710 108.800 0.077 0.000 2.136 1048 G HA2 -0.207 3.755 3.960 0.004 0.000 0.242 1048 G HA3 -0.207 3.755 3.960 0.004 0.000 0.242 1048 G C 0.521 175.454 174.900 0.055 0.000 0.989 1048 G CA 0.165 45.297 45.100 0.052 0.000 0.682 1048 G HN 0.740 nan 8.290 nan 0.000 0.522 1049 G N -1.557 107.286 108.800 0.071 0.000 3.042 1049 G HA2 1.019 4.981 3.960 0.004 0.000 0.278 1049 G HA3 1.019 4.981 3.960 0.004 0.000 0.278 1049 G C -0.229 174.701 174.900 0.050 0.000 1.371 1049 G CA 0.642 45.777 45.100 0.058 0.000 1.009 1049 G HN 1.404 nan 8.290 nan 0.000 0.523 1050 T N -3.028 111.552 114.554 0.043 0.000 2.865 1050 T HA 0.756 5.108 4.350 0.004 0.000 0.294 1050 T C -0.464 174.271 174.700 0.058 0.000 1.119 1050 T CA -0.306 61.818 62.100 0.040 0.000 1.007 1050 T CB 1.312 70.191 68.868 0.018 0.000 1.225 1050 T HN 1.632 nan 8.240 nan 0.000 0.515 1051 V N -1.727 118.229 119.914 0.069 0.000 3.001 1051 V HA 0.847 4.969 4.120 0.004 0.000 0.314 1051 V C -1.547 174.612 176.094 0.109 0.000 1.099 1051 V CA -0.863 61.502 62.300 0.108 0.000 0.989 1051 V CB 2.032 33.944 31.823 0.148 0.000 1.040 1051 V HN 1.020 nan 8.190 nan 0.000 0.434 1052 D N 1.930 122.411 120.400 0.136 0.000 2.420 1052 D HA 0.355 4.998 4.640 0.004 0.000 0.255 1052 D C -1.461 174.881 176.300 0.071 0.000 1.185 1052 D CA -0.239 53.826 54.000 0.109 0.000 0.904 1052 D CB 1.086 42.010 40.800 0.207 0.000 1.102 1052 D HN 0.567 nan 8.370 nan 0.000 0.534 1053 F N 3.687 123.604 119.950 -0.054 0.000 2.410 1053 F HA 0.509 5.038 4.527 0.004 0.000 0.349 1053 F C 0.009 175.745 175.800 -0.108 0.000 1.117 1053 F CA -0.301 57.665 58.000 -0.056 0.000 1.104 1053 F CB 0.591 39.566 39.000 -0.041 0.000 1.122 1053 F HN 0.145 nan 8.300 nan 0.000 0.483 1054 R N 4.045 124.313 120.500 -0.387 0.000 2.774 1054 R HA 0.413 4.755 4.340 0.004 0.000 0.272 1054 R C -1.606 174.613 176.300 -0.135 0.000 1.000 1054 R CA -1.182 54.752 56.100 -0.276 0.000 0.906 1054 R CB 2.349 32.247 30.300 -0.671 0.000 1.227 1054 R HN 0.506 nan 8.270 nan 0.000 0.468 1055 Q N 1.399 121.285 119.800 0.143 0.000 2.315 1055 Q HA 0.472 4.814 4.340 0.004 0.000 0.273 1055 Q C -1.824 174.389 176.000 0.354 0.000 1.053 1055 Q CA -0.267 55.664 55.803 0.214 0.000 0.817 1055 Q CB 2.730 31.555 28.738 0.146 0.000 1.326 1055 Q HN 0.618 nan 8.270 nan 0.000 0.423 1056 S N 2.572 118.426 115.700 0.256 0.000 2.536 1056 S HA 0.459 4.931 4.470 0.004 0.000 0.271 1056 S C -0.330 174.345 174.600 0.124 0.000 1.134 1056 S CA -0.479 57.819 58.200 0.163 0.000 0.897 1056 S CB 0.942 64.082 63.200 -0.101 0.000 1.094 1056 S HN 0.667 nan 8.310 nan 0.000 0.473 1057 N N 1.866 120.645 118.700 0.132 0.000 2.412 1057 N HA 0.069 4.811 4.740 0.004 0.000 0.184 1057 N C -0.400 175.107 175.510 -0.004 0.000 1.101 1057 N CA 0.473 53.528 53.050 0.008 0.000 0.881 1057 N CB -0.052 38.376 38.487 -0.099 0.000 0.969 1057 N HN 0.619 nan 8.380 nan 0.000 0.459 1058 H N 0.472 119.573 119.070 0.052 0.000 2.519 1058 H HA 0.092 4.650 4.556 0.004 0.000 0.316 1058 H C 0.847 176.118 175.328 -0.095 0.000 1.065 1058 H CA -0.249 55.796 56.048 -0.006 0.000 1.264 1058 H CB 2.139 31.830 29.762 -0.118 0.000 1.413 1058 H HN 0.197 nan 8.280 nan 0.000 0.465 1059 E N 3.375 123.471 120.200 -0.172 0.000 2.058 1059 E HA -0.152 4.201 4.350 0.004 0.000 0.194 1059 E C 2.028 178.440 176.600 -0.314 0.000 0.997 1059 E CA 1.316 57.405 56.400 -0.518 0.000 0.801 1059 E CB -0.142 29.021 29.700 -0.895 0.000 0.746 1059 E HN 0.905 nan 8.360 nan 0.000 0.450 1060 G N 0.607 109.268 108.800 -0.232 0.000 2.422 1060 G HA2 -0.304 3.658 3.960 0.004 0.000 0.218 1060 G HA3 -0.304 3.658 3.960 0.004 0.000 0.218 1060 G C 1.401 176.121 174.900 -0.300 0.000 1.140 1060 G CA 0.836 45.801 45.100 -0.226 0.000 0.775 1060 G HN 0.431 nan 8.290 nan 0.000 0.545 1061 E N -0.007 119.975 120.200 -0.363 0.000 2.107 1061 E HA -0.003 4.349 4.350 0.004 0.000 0.191 1061 E C 2.415 178.495 176.600 -0.867 0.000 0.982 1061 E CA 0.249 56.248 56.400 -0.669 0.000 0.809 1061 E CB -0.189 29.057 29.700 -0.756 0.000 0.756 1061 E HN 0.436 nan 8.360 nan 0.000 0.459 1062 L N 0.368 121.272 121.223 -0.531 0.000 2.046 1062 L HA -0.183 4.159 4.340 0.004 0.000 0.208 1062 L C 2.519 179.264 176.870 -0.208 0.000 1.077 1062 L CA 0.766 55.441 54.840 -0.275 0.000 0.747 1062 L CB -0.380 41.619 42.059 -0.099 0.000 0.896 1062 L HN 0.109 nan 8.230 nan 0.000 0.432 1063 V N -0.185 119.558 119.914 -0.284 0.000 2.287 1063 V HA -0.315 3.807 4.120 0.004 0.000 0.248 1063 V C 2.181 177.964 176.094 -0.519 0.000 1.053 1063 V CA 2.008 64.088 62.300 -0.367 0.000 1.027 1063 V CB -0.559 31.057 31.823 -0.345 0.000 0.646 1063 V HN 0.444 nan 8.190 nan 0.000 0.447 1064 D N -0.925 119.240 120.400 -0.393 0.000 2.116 1064 D HA -0.211 4.431 4.640 0.004 0.000 0.193 1064 D C 1.928 178.239 176.300 0.018 0.000 0.998 1064 D CA 1.443 55.312 54.000 -0.219 0.000 0.836 1064 D CB -0.285 40.410 40.800 -0.175 0.000 0.951 1064 D HN 0.540 nan 8.370 nan 0.000 0.449 1065 W N 0.919 122.135 121.300 -0.140 0.000 2.436 1065 W HA 0.103 4.765 4.660 0.004 0.000 0.284 1065 W C 2.379 178.822 176.519 -0.127 0.000 1.225 1065 W CA -0.201 57.076 57.345 -0.113 0.000 1.271 1065 W CB -1.021 28.375 29.460 -0.107 0.000 1.114 1065 W HN 0.023 nan 8.180 nan 0.000 0.559 1066 I N -0.758 119.860 120.570 0.079 0.000 2.226 1066 I HA -0.331 3.841 4.170 0.004 0.000 0.245 1066 I C 2.263 178.445 176.117 0.108 0.000 1.100 1066 I CA 1.550 62.871 61.300 0.034 0.000 1.374 1066 I CB -0.702 37.293 38.000 -0.009 0.000 1.057 1066 I HN 0.044 nan 8.210 nan 0.000 0.413 1067 H N -0.177 118.920 119.070 0.044 0.000 2.387 1067 H HA -0.222 4.336 4.556 0.003 0.000 0.299 1067 H C 2.230 177.588 175.328 0.050 0.000 1.099 1067 H CA 1.337 57.409 56.048 0.039 0.000 1.315 1067 H CB 0.052 29.834 29.762 0.034 0.000 1.380 1067 H HN 0.397 nan 8.280 nan 0.000 0.513 1068 E N 0.905 121.216 120.200 0.184 0.000 2.051 1068 E HA -0.184 4.168 4.350 0.004 0.000 0.192 1068 E C 2.471 179.134 176.600 0.106 0.000 0.991 1068 E CA 0.800 57.279 56.400 0.131 0.000 0.799 1068 E CB -0.049 29.715 29.700 0.107 0.000 0.748 1068 E HN 0.452 nan 8.360 nan 0.000 0.449 1069 A N 1.662 124.469 122.820 -0.022 0.000 1.908 1069 A HA -0.252 4.070 4.320 0.004 0.000 0.218 1069 A C 2.192 179.837 177.584 0.100 0.000 1.181 1069 A CA 1.804 53.801 52.037 -0.066 0.000 0.627 1069 A CB -0.719 18.182 19.000 -0.166 0.000 0.818 1069 A HN 0.294 nan 8.150 nan 0.000 0.445 1070 R N -0.398 120.156 120.500 0.090 0.000 2.133 1070 R HA -0.145 4.197 4.340 0.004 0.000 0.247 1070 R C 1.589 177.940 176.300 0.086 0.000 1.151 1070 R CA 1.982 58.133 56.100 0.086 0.000 0.971 1070 R CB -0.331 30.022 30.300 0.087 0.000 0.866 1070 R HN 0.552 nan 8.270 nan 0.000 0.447 1071 L N -0.653 120.631 121.223 0.102 0.000 2.463 1071 L HA 0.114 4.457 4.340 0.004 0.000 0.219 1071 L C 1.098 178.025 176.870 0.095 0.000 1.088 1071 L CA 0.313 55.203 54.840 0.083 0.000 0.849 1071 L CB 0.074 42.176 42.059 0.071 0.000 1.012 1071 L HN 0.213 nan 8.230 nan 0.000 0.468 1072 N N -2.010 116.792 118.700 0.169 0.000 2.143 1072 N HA 0.120 4.862 4.740 0.004 0.000 0.222 1072 N C -0.305 175.203 175.510 -0.003 0.000 1.264 1072 N CA 0.051 53.172 53.050 0.119 0.000 0.897 1072 N CB 1.074 39.650 38.487 0.149 0.000 1.092 1072 N HN 0.271 nan 8.380 nan 0.000 0.516 1073 H N -0.774 118.304 119.070 0.014 0.000 2.834 1073 H HA 0.248 4.806 4.556 0.004 0.000 0.369 1073 H C 0.946 176.283 175.328 0.015 0.000 1.174 1073 H CA -0.912 55.143 56.048 0.011 0.000 1.165 1073 H CB 1.494 31.261 29.762 0.009 0.000 1.820 1073 H HN 0.068 nan 8.280 nan 0.000 0.558 1074 C N -0.440 118.925 119.300 0.109 0.000 2.697 1074 C HA 0.735 5.197 4.460 0.004 0.000 0.267 1074 C C 0.951 175.983 174.990 0.069 0.000 1.278 1074 C CA 0.400 59.458 59.018 0.067 0.000 1.708 1074 C CB -1.199 26.565 27.740 0.040 0.000 1.860 1074 C HN 0.903 nan 8.230 nan 0.000 0.589 1075 G N -0.164 108.691 108.800 0.092 0.000 2.328 1075 G HA2 0.510 4.472 3.960 0.004 0.000 0.295 1075 G HA3 0.510 4.472 3.960 0.004 0.000 0.295 1075 G C -1.964 172.969 174.900 0.056 0.000 1.413 1075 G CA -0.690 44.447 45.100 0.062 0.000 0.817 1075 G HN 0.248 nan 8.290 nan 0.000 0.546 1076 I N 0.364 120.951 120.570 0.028 0.000 2.499 1076 I HA 0.455 4.627 4.170 0.004 0.000 0.288 1076 I C -0.497 175.619 176.117 -0.001 0.000 1.048 1076 I CA -1.081 60.222 61.300 0.006 0.000 1.062 1076 I CB 2.330 40.327 38.000 -0.004 0.000 1.238 1076 I HN 0.251 nan 8.210 nan 0.000 0.426 1077 V N 7.297 127.209 119.914 -0.003 0.000 2.370 1077 V HA 0.482 4.604 4.120 0.004 0.000 0.283 1077 V C -0.276 175.784 176.094 -0.057 0.000 1.023 1077 V CA -0.551 61.734 62.300 -0.025 0.000 0.857 1077 V CB 1.930 33.762 31.823 0.015 0.000 0.985 1077 V HN 0.539 nan 8.190 nan 0.000 0.443 1078 I N 4.493 125.004 120.570 -0.099 0.000 2.447 1078 I HA 0.510 4.682 4.170 0.004 0.000 0.287 1078 I C -0.641 175.371 176.117 -0.176 0.000 1.023 1078 I CA -0.424 60.819 61.300 -0.096 0.000 1.083 1078 I CB 1.667 39.638 38.000 -0.049 0.000 1.245 1078 I HN 0.590 nan 8.210 nan 0.000 0.434 1079 N N 9.446 128.056 118.700 -0.150 0.000 2.678 1079 N HA 0.399 5.141 4.740 0.004 0.000 0.231 1079 N C -2.178 173.308 175.510 -0.040 0.000 1.038 1079 N CA -2.394 50.557 53.050 -0.164 0.000 0.932 1079 N CB 1.335 39.774 38.487 -0.079 0.000 1.176 1079 N HN 0.350 nan 8.380 nan 0.000 0.511 1080 P HA 0.093 nan 4.420 nan 0.000 0.237 1080 P C 0.515 177.841 177.300 0.043 0.000 1.178 1080 P CA 0.563 63.696 63.100 0.054 0.000 0.766 1080 P CB 0.219 31.965 31.700 0.077 0.000 0.876 1081 A N 0.595 123.443 122.820 0.046 0.000 5.479 1081 A HA -0.292 4.030 4.320 0.004 0.000 0.301 1081 A C 2.007 179.572 177.584 -0.030 0.000 1.961 1081 A CA 1.710 53.763 52.037 0.025 0.000 0.716 1081 A CB -2.199 16.770 19.000 -0.051 0.000 1.266 1081 A HN 0.294 nan 8.150 nan 0.000 0.372 1082 A N -2.311 120.450 122.820 -0.097 0.000 1.978 1082 A HA 0.040 4.362 4.320 0.004 0.000 0.220 1082 A C 1.812 179.412 177.584 0.028 0.000 1.170 1082 A CA 2.279 54.313 52.037 -0.004 0.000 0.636 1082 A CB -0.815 18.112 19.000 -0.122 0.000 0.810 1082 A HN 1.028 nan 8.150 nan 0.000 0.448 1083 Y N 0.559 120.877 120.300 0.030 0.000 2.574 1083 Y HA -0.146 4.405 4.550 0.002 0.000 0.294 1083 Y C 2.726 178.629 175.900 0.005 0.000 1.142 1083 Y CA 0.299 58.412 58.100 0.021 0.000 1.314 1083 Y CB -0.175 38.284 38.460 -0.001 0.000 0.991 1083 Y HN 0.317 nan 8.280 nan 0.000 0.555 1084 S N -0.578 115.133 115.700 0.019 0.000 2.374 1084 S HA -0.228 4.244 4.470 0.004 0.000 0.227 1084 S C 1.356 175.939 174.600 -0.028 0.000 1.037 1084 S CA 1.561 59.712 58.200 -0.083 0.000 1.024 1084 S CB -0.390 62.631 63.200 -0.298 0.000 0.861 1084 S HN 0.599 nan 8.310 nan 0.000 0.456 1085 H N 0.543 119.768 119.070 0.258 0.000 2.535 1085 H HA 0.139 4.697 4.556 0.004 0.000 0.273 1085 H C 2.164 177.715 175.328 0.370 0.000 0.983 1085 H CA 1.622 57.825 56.048 0.258 0.000 1.238 1085 H CB -0.228 29.677 29.762 0.239 0.000 1.412 1085 H HN 0.644 nan 8.280 nan 0.000 0.562 1086 T N -3.494 111.318 114.554 0.431 0.000 2.958 1086 T HA 0.107 4.460 4.350 0.004 0.000 0.256 1086 T C 0.978 175.752 174.700 0.122 0.000 0.983 1086 T CA -0.207 62.091 62.100 0.330 0.000 0.924 1086 T CB 0.105 69.120 68.868 0.244 0.000 1.136 1086 T HN 0.029 nan 8.240 nan 0.000 0.506 1087 S N 1.635 117.397 115.700 0.102 0.000 2.464 1087 S HA 0.434 4.906 4.470 0.004 0.000 0.313 1087 S C 1.164 175.604 174.600 -0.268 0.000 1.078 1087 S CA -0.619 57.510 58.200 -0.119 0.000 1.096 1087 S CB 0.265 63.409 63.200 -0.094 0.000 1.032 1087 S HN 0.247 nan 8.310 nan 0.000 0.498 1088 V N 5.268 124.889 119.914 -0.489 0.000 2.515 1088 V HA -0.112 4.010 4.120 0.004 0.000 0.250 1088 V C 2.720 178.685 176.094 -0.215 0.000 1.058 1088 V CA 1.959 63.983 62.300 -0.459 0.000 1.064 1088 V CB -1.214 30.314 31.823 -0.491 0.000 0.675 1088 V HN 0.884 nan 8.190 nan 0.000 0.461 1089 A N 0.174 122.879 122.820 -0.192 0.000 1.940 1089 A HA -0.195 4.127 4.320 0.004 0.000 0.219 1089 A C 2.198 179.713 177.584 -0.115 0.000 1.176 1089 A CA 1.982 53.934 52.037 -0.142 0.000 0.631 1089 A CB -0.498 18.402 19.000 -0.167 0.000 0.814 1089 A HN 0.515 nan 8.150 nan 0.000 0.446 1090 I N -0.944 119.555 120.570 -0.118 0.000 2.353 1090 I HA -0.170 4.003 4.170 0.004 0.000 0.248 1090 I C 2.377 178.482 176.117 -0.021 0.000 1.119 1090 I CA 0.880 62.138 61.300 -0.070 0.000 1.417 1090 I CB -0.186 37.784 38.000 -0.050 0.000 1.078 1090 I HN 0.428 nan 8.210 nan 0.000 0.421 1091 L N 0.963 122.180 121.223 -0.010 0.000 2.012 1091 L HA -0.266 4.076 4.340 0.004 0.000 0.210 1091 L C 1.883 178.763 176.870 0.017 0.000 1.073 1091 L CA 2.109 56.965 54.840 0.027 0.000 0.748 1091 L CB -0.816 41.276 42.059 0.055 0.000 0.891 1091 L HN 0.159 nan 8.230 nan 0.000 0.431 1092 D N -0.130 120.266 120.400 -0.007 0.000 2.144 1092 D HA -0.122 4.521 4.640 0.004 0.000 0.199 1092 D C 2.209 178.533 176.300 0.038 0.000 0.984 1092 D CA 1.454 55.459 54.000 0.009 0.000 0.834 1092 D CB -0.206 40.590 40.800 -0.006 0.000 0.955 1092 D HN 0.540 nan 8.370 nan 0.000 0.465 1093 A N 0.592 123.434 122.820 0.037 0.000 1.877 1093 A HA -0.125 4.197 4.320 0.004 0.000 0.216 1093 A C 2.371 180.005 177.584 0.083 0.000 1.186 1093 A CA 0.920 53.010 52.037 0.088 0.000 0.620 1093 A CB -0.812 18.183 19.000 -0.009 0.000 0.822 1093 A HN 0.216 nan 8.150 nan 0.000 0.443 1094 L N -0.206 121.045 121.223 0.046 0.000 2.083 1094 L HA -0.211 4.131 4.340 0.004 0.000 0.209 1094 L C 2.155 179.052 176.870 0.046 0.000 1.083 1094 L CA 1.184 56.051 54.840 0.045 0.000 0.752 1094 L CB -0.681 41.399 42.059 0.035 0.000 0.899 1094 L HN 0.364 nan 8.230 nan 0.000 0.433 1095 N N -0.313 118.413 118.700 0.043 0.000 2.272 1095 N HA -0.154 4.588 4.740 0.004 0.000 0.185 1095 N C 1.869 177.400 175.510 0.034 0.000 1.014 1095 N CA 1.840 54.912 53.050 0.036 0.000 0.870 1095 N CB -0.397 38.109 38.487 0.032 0.000 0.975 1095 N HN 0.471 nan 8.380 nan 0.000 0.433 1096 T N -2.954 111.626 114.554 0.043 0.000 3.085 1096 T HA 0.004 4.356 4.350 0.004 0.000 0.263 1096 T C 1.269 175.988 174.700 0.031 0.000 1.127 1096 T CA 0.197 62.314 62.100 0.029 0.000 1.103 1096 T CB -0.661 68.219 68.868 0.021 0.000 0.921 1096 T HN 0.086 nan 8.240 nan 0.000 0.510 1097 C N 3.342 122.668 119.300 0.043 0.000 3.057 1097 C HA 0.305 4.767 4.460 0.004 0.000 0.563 1097 C C 0.133 175.141 174.990 0.031 0.000 1.129 1097 C CA -1.542 57.502 59.018 0.042 0.000 1.284 1097 C CB -2.633 25.136 27.740 0.048 0.000 1.532 1097 C HN 0.525 nan 8.230 nan 0.000 0.631 1098 D N 0.745 121.159 120.400 0.024 0.000 2.487 1098 D HA 0.381 5.023 4.640 0.004 0.000 0.243 1098 D C 1.353 177.665 176.300 0.021 0.000 1.154 1098 D CA 1.879 55.891 54.000 0.020 0.000 0.876 1098 D CB 0.352 41.161 40.800 0.014 0.000 1.161 1098 D HN 0.667 nan 8.370 nan 0.000 0.478 1099 G N 1.701 110.513 108.800 0.020 0.000 2.205 1099 G HA2 -0.289 3.673 3.960 0.004 0.000 0.261 1099 G HA3 -0.289 3.673 3.960 0.004 0.000 0.261 1099 G C 0.142 175.056 174.900 0.022 0.000 0.980 1099 G CA -0.145 44.966 45.100 0.019 0.000 0.632 1099 G HN 0.479 nan 8.290 nan 0.000 0.533 1100 L N 2.617 123.856 121.223 0.027 0.000 2.305 1100 L HA 0.667 5.009 4.340 0.004 0.000 0.281 1100 L C -1.837 175.049 176.870 0.026 0.000 1.085 1100 L CA -2.211 52.648 54.840 0.031 0.000 0.813 1100 L CB 0.721 42.803 42.059 0.038 0.000 1.157 1100 L HN -0.069 nan 8.230 nan 0.000 0.436 1101 P HA 0.190 nan 4.420 nan 0.000 0.276 1101 P C -1.314 175.997 177.300 0.019 0.000 1.235 1101 P CA -0.088 63.023 63.100 0.019 0.000 0.772 1101 P CB 0.997 32.707 31.700 0.016 0.000 0.871 1102 V N 4.522 124.445 119.914 0.014 0.000 2.531 1102 V HA 0.367 4.489 4.120 0.004 0.000 0.301 1102 V C -0.066 176.028 176.094 0.000 0.000 1.034 1102 V CA -0.665 61.640 62.300 0.008 0.000 0.865 1102 V CB 2.399 34.229 31.823 0.012 0.000 0.995 1102 V HN 0.226 nan 8.190 nan 0.000 0.424 1103 V N 3.794 123.700 119.914 -0.013 0.000 2.540 1103 V HA 0.468 4.590 4.120 0.004 0.000 0.302 1103 V C -0.164 175.889 176.094 -0.069 0.000 1.035 1103 V CA -0.643 61.641 62.300 -0.026 0.000 0.873 1103 V CB 1.947 33.760 31.823 -0.016 0.000 0.992 1103 V HN 0.951 nan 8.190 nan 0.000 0.428 1104 E N 3.367 123.516 120.200 -0.084 0.000 2.197 1104 E HA 0.644 4.996 4.350 0.004 0.000 0.281 1104 E C -1.616 174.827 176.600 -0.261 0.000 0.995 1104 E CA -0.387 55.912 56.400 -0.170 0.000 0.808 1104 E CB 1.890 31.523 29.700 -0.112 0.000 1.093 1104 E HN 0.479 nan 8.360 nan 0.000 0.394 1105 V N 5.059 124.711 119.914 -0.437 0.000 2.604 1105 V HA 0.344 4.466 4.120 0.004 0.000 0.305 1105 V C -0.795 174.890 176.094 -0.681 0.000 1.043 1105 V CA -0.820 61.184 62.300 -0.494 0.000 0.888 1105 V CB 1.851 33.285 31.823 -0.647 0.000 0.995 1105 V HN 0.694 nan 8.190 nan 0.000 0.429 1106 H N 4.454 123.471 119.070 -0.089 0.000 2.689 1106 H HA 0.486 5.045 4.556 0.005 0.000 0.346 1106 H C 0.703 176.048 175.328 0.028 0.000 1.037 1106 H CA -0.553 55.486 56.048 -0.015 0.000 1.234 1106 H CB 2.433 32.199 29.762 0.007 0.000 1.572 1106 H HN 0.488 nan 8.280 nan 0.000 0.524 1107 I N 1.280 121.983 120.570 0.221 0.000 2.179 1107 I HA -0.197 3.975 4.170 0.004 0.000 0.242 1107 I C 1.350 177.559 176.117 0.154 0.000 1.088 1107 I CA 1.098 62.534 61.300 0.226 0.000 1.357 1107 I CB 0.104 38.329 38.000 0.374 0.000 1.051 1107 I HN 0.415 nan 8.210 nan 0.000 0.409 1108 S N 0.865 116.646 115.700 0.135 0.000 2.632 1108 S HA 0.149 4.621 4.470 0.004 0.000 0.271 1108 S C 0.119 174.722 174.600 0.005 0.000 1.260 1108 S CA -0.753 57.426 58.200 -0.035 0.000 1.010 1108 S CB 1.193 64.271 63.200 -0.203 0.000 0.965 1108 S HN 0.208 nan 8.310 nan 0.000 0.534 1109 N N 1.742 120.423 118.700 -0.033 0.000 2.448 1109 N HA 0.092 4.834 4.740 0.004 0.000 0.250 1109 N C 1.201 176.649 175.510 -0.102 0.000 1.136 1109 N CA -0.703 52.339 53.050 -0.014 0.000 0.953 1109 N CB -0.358 38.135 38.487 0.010 0.000 1.251 1109 N HN 0.774 nan 8.380 nan 0.000 0.502 1110 I N 0.444 120.887 120.570 -0.212 0.000 2.530 1110 I HA -0.180 3.992 4.170 0.004 0.000 0.257 1110 I C 0.845 176.744 176.117 -0.364 0.000 1.179 1110 I CA 1.108 62.218 61.300 -0.317 0.000 1.440 1110 I CB -0.321 37.413 38.000 -0.444 0.000 1.087 1110 I HN 0.386 nan 8.210 nan 0.000 0.440 1111 H N 1.367 120.303 119.070 -0.224 0.000 2.547 1111 H HA 0.053 4.610 4.556 0.001 0.000 0.272 1111 H C 1.282 176.376 175.328 -0.391 0.000 0.989 1111 H CA 0.849 56.617 56.048 -0.468 0.000 1.214 1111 H CB 0.044 29.600 29.762 -0.343 0.000 1.389 1111 H HN 0.645 nan 8.280 nan 0.000 0.577 1112 Q N 0.204 119.942 119.800 -0.103 0.000 2.319 1112 Q HA 0.138 4.481 4.340 0.004 0.000 0.202 1112 Q C 0.721 176.703 176.000 -0.031 0.000 0.896 1112 Q CA -0.063 55.705 55.803 -0.058 0.000 0.942 1112 Q CB 0.954 29.661 28.738 -0.050 0.000 1.083 1112 Q HN 0.325 nan 8.270 nan 0.000 0.510 1113 R N 0.291 120.778 120.500 -0.022 0.000 2.748 1113 R HA 0.291 4.633 4.340 0.004 0.000 0.220 1113 R C -0.300 175.942 176.300 -0.097 0.000 1.404 1113 R CA -0.854 55.198 56.100 -0.079 0.000 1.039 1113 R CB 0.393 30.599 30.300 -0.157 0.000 1.904 1113 R HN -0.017 nan 8.270 nan 0.000 0.529 1114 E N 1.566 121.573 120.200 -0.322 0.000 2.437 1114 E HA -0.026 4.326 4.350 0.004 0.000 0.263 1114 E C -1.861 174.267 176.600 -0.786 0.000 1.030 1114 E CA -0.780 55.323 56.400 -0.495 0.000 0.934 1114 E CB 0.203 29.508 29.700 -0.659 0.000 0.943 1114 E HN 0.248 nan 8.360 nan 0.000 0.444 1115 P HA -0.199 nan 4.420 nan 0.000 0.216 1115 P C 0.887 177.758 177.300 -0.714 0.000 1.150 1115 P CA 1.124 63.611 63.100 -1.022 0.000 0.843 1115 P CB -0.043 31.414 31.700 -0.405 0.000 0.787 1116 F N -0.421 119.314 119.950 -0.358 0.000 2.269 1116 F HA -0.070 4.455 4.527 -0.002 0.000 0.301 1116 F C 1.753 177.310 175.800 -0.405 0.000 1.082 1116 F CA 0.985 58.843 58.000 -0.236 0.000 1.360 1116 F CB -1.313 37.596 39.000 -0.152 0.000 1.041 1116 F HN -0.239 nan 8.300 nan 0.000 0.512 1117 R N -0.200 119.737 120.500 -0.938 0.000 2.307 1117 R HA 0.019 4.361 4.340 0.004 0.000 0.199 1117 R C 1.497 177.526 176.300 -0.450 0.000 1.000 1117 R CA 0.753 56.260 56.100 -0.987 0.000 1.023 1117 R CB -0.682 29.128 30.300 -0.817 0.000 0.908 1117 R HN 0.581 nan 8.270 nan 0.000 0.473 1118 H N -1.015 117.722 119.070 -0.555 0.000 2.529 1118 H HA 0.036 4.593 4.556 0.003 0.000 0.277 1118 H C 0.052 175.068 175.328 -0.519 0.000 0.999 1118 H CA 0.064 55.763 56.048 -0.581 0.000 1.256 1118 H CB 0.288 29.658 29.762 -0.653 0.000 1.402 1118 H HN 0.173 nan 8.280 nan 0.000 0.566 1119 H N 0.060 119.191 119.070 0.101 0.000 2.469 1119 H HA 0.336 4.897 4.556 0.007 0.000 0.342 1119 H C -0.506 174.900 175.328 0.129 0.000 1.115 1119 H CA -0.449 55.643 56.048 0.073 0.000 1.204 1119 H CB 2.175 31.930 29.762 -0.013 0.000 1.492 1119 H HN -0.000 nan 8.280 nan 0.000 0.499 1120 S N 2.344 118.128 115.700 0.140 0.000 2.561 1120 S HA 0.210 4.682 4.470 0.004 0.000 0.303 1120 S C 0.352 174.972 174.600 0.034 0.000 1.110 1120 S CA -0.592 57.658 58.200 0.085 0.000 1.034 1120 S CB 0.570 63.837 63.200 0.112 0.000 1.010 1120 S HN 0.523 nan 8.310 nan 0.000 0.482 1121 Y N 3.190 123.556 120.300 0.109 0.000 2.242 1121 Y HA -0.102 4.451 4.550 0.005 0.000 0.291 1121 Y C 2.369 178.308 175.900 0.066 0.000 1.137 1121 Y CA 1.389 59.538 58.100 0.081 0.000 1.181 1121 Y CB -0.096 38.403 38.460 0.064 0.000 0.989 1121 Y HN 0.594 nan 8.280 nan 0.000 0.527 1122 V N -1.098 118.941 119.914 0.209 0.000 2.407 1122 V HA -0.291 3.831 4.120 0.004 0.000 0.248 1122 V C 2.030 178.188 176.094 0.106 0.000 1.055 1122 V CA 2.107 64.486 62.300 0.133 0.000 1.049 1122 V CB -0.708 31.175 31.823 0.101 0.000 0.662 1122 V HN 0.332 nan 8.190 nan 0.000 0.455 1123 S N -0.580 115.188 115.700 0.114 0.000 2.507 1123 S HA -0.192 4.281 4.470 0.004 0.000 0.235 1123 S C 1.827 176.477 174.600 0.082 0.000 0.988 1123 S CA 0.870 59.127 58.200 0.096 0.000 0.944 1123 S CB -0.267 63.000 63.200 0.112 0.000 0.762 1123 S HN 0.694 nan 8.310 nan 0.000 0.526 1124 Q N 0.199 120.055 119.800 0.092 0.000 2.369 1124 Q HA 0.025 4.367 4.340 0.004 0.000 0.206 1124 Q C 2.199 178.240 176.000 0.069 0.000 0.963 1124 Q CA 0.812 56.665 55.803 0.082 0.000 0.894 1124 Q CB 0.026 28.827 28.738 0.105 0.000 0.965 1124 Q HN 0.248 nan 8.270 nan 0.000 0.475 1125 R N 0.399 120.939 120.500 0.067 0.000 2.310 1125 R HA 0.240 4.582 4.340 0.004 0.000 0.199 1125 R C -0.095 176.229 176.300 0.040 0.000 0.891 1125 R CA 0.595 56.726 56.100 0.051 0.000 1.060 1125 R CB -0.024 30.307 30.300 0.051 0.000 1.188 1125 R HN 0.047 nan 8.270 nan 0.000 0.607 1126 A N 1.545 124.389 122.820 0.041 0.000 2.540 1126 A HA 0.047 4.370 4.320 0.004 0.000 0.239 1126 A C 0.247 177.846 177.584 0.026 0.000 1.061 1126 A CA 0.355 52.408 52.037 0.027 0.000 0.758 1126 A CB 0.100 19.111 19.000 0.019 0.000 0.991 1126 A HN 0.465 nan 8.150 nan 0.000 0.502 1127 D N 1.801 122.212 120.400 0.019 0.000 2.097 1127 D HA -0.016 4.626 4.640 0.004 0.000 0.197 1127 D C 1.057 177.366 176.300 0.016 0.000 0.984 1127 D CA 2.017 56.026 54.000 0.017 0.000 0.826 1127 D CB -0.002 40.806 40.800 0.013 0.000 0.973 1127 D HN 0.682 nan 8.370 nan 0.000 0.460 1128 G N -0.424 108.384 108.800 0.013 0.000 2.481 1128 G HA2 0.520 4.482 3.960 0.004 0.000 0.315 1128 G HA3 0.520 4.482 3.960 0.004 0.000 0.315 1128 G C -1.231 173.679 174.900 0.016 0.000 1.231 1128 G CA -0.340 44.768 45.100 0.014 0.000 0.968 1128 G HN -0.029 nan 8.290 nan 0.000 0.482 1129 V N 1.116 121.048 119.914 0.031 0.000 2.569 1129 V HA 0.466 4.588 4.120 0.004 0.000 0.301 1129 V C -0.543 175.588 176.094 0.062 0.000 1.044 1129 V CA -0.690 61.634 62.300 0.040 0.000 0.874 1129 V CB 1.739 33.613 31.823 0.086 0.000 1.002 1129 V HN 0.594 nan 8.190 nan 0.000 0.424 1130 V N 3.829 123.769 119.914 0.044 0.000 2.417 1130 V HA 0.911 5.033 4.120 0.004 0.000 0.291 1130 V C 0.210 176.365 176.094 0.101 0.000 1.024 1130 V CA -0.254 62.100 62.300 0.090 0.000 0.861 1130 V CB 1.656 33.549 31.823 0.117 0.000 0.985 1130 V HN 1.046 nan 8.190 nan 0.000 0.436 1131 A N 3.201 126.112 122.820 0.152 0.000 2.449 1131 A HA 0.787 5.109 4.320 0.004 0.000 0.302 1131 A C 0.750 178.418 177.584 0.139 0.000 1.048 1131 A CA 0.032 52.176 52.037 0.178 0.000 0.708 1131 A CB 1.632 20.767 19.000 0.224 0.000 1.274 1131 A HN 1.970 nan 8.150 nan 0.000 0.410 1132 G N -0.264 108.604 108.800 0.113 0.000 2.159 1132 G HA2 -0.261 3.701 3.960 0.004 0.000 0.256 1132 G HA3 -0.261 3.701 3.960 0.004 0.000 0.256 1132 G C 0.672 175.620 174.900 0.079 0.000 0.977 1132 G CA 0.507 45.652 45.100 0.076 0.000 0.652 1132 G HN 1.310 nan 8.290 nan 0.000 0.531 1133 C N 1.453 120.811 119.300 0.097 0.000 2.525 1133 C HA 0.617 5.079 4.460 0.004 0.000 0.313 1133 C C 2.024 177.032 174.990 0.030 0.000 1.311 1133 C CA 0.198 59.273 59.018 0.095 0.000 1.725 1133 C CB -1.493 26.353 27.740 0.176 0.000 1.926 1133 C HN 1.905 nan 8.230 nan 0.000 0.595 1134 G N 1.438 110.270 108.800 0.054 0.000 2.601 1134 G HA2 -0.260 3.703 3.960 0.004 0.000 0.261 1134 G HA3 -0.260 3.703 3.960 0.004 0.000 0.261 1134 G C 0.768 175.730 174.900 0.103 0.000 1.289 1134 G CA 0.538 45.680 45.100 0.070 0.000 0.920 1134 G HN 1.019 nan 8.290 nan 0.000 0.571 1135 V N -1.787 118.195 119.914 0.113 0.000 2.970 1135 V HA 0.045 4.167 4.120 0.004 0.000 0.260 1135 V C 2.403 178.555 176.094 0.096 0.000 1.100 1135 V CA 2.806 65.213 62.300 0.178 0.000 1.122 1135 V CB -0.375 31.484 31.823 0.059 0.000 0.721 1135 V HN 0.850 nan 8.190 nan 0.000 0.483 1136 Q N 1.318 121.071 119.800 -0.078 0.000 2.291 1136 Q HA -0.071 4.271 4.340 0.004 0.000 0.206 1136 Q C 2.132 177.770 176.000 -0.603 0.000 0.976 1136 Q CA 1.671 57.282 55.803 -0.321 0.000 0.875 1136 Q CB -0.579 27.930 28.738 -0.382 0.000 0.927 1136 Q HN 0.736 nan 8.270 nan 0.000 0.450 1137 G N -0.539 108.052 108.800 -0.347 0.000 2.462 1137 G HA2 -0.259 3.703 3.960 0.004 0.000 0.220 1137 G HA3 -0.259 3.703 3.960 0.004 0.000 0.220 1137 G C 0.705 175.512 174.900 -0.155 0.000 1.121 1137 G CA 0.674 45.602 45.100 -0.288 0.000 0.758 1137 G HN 0.407 nan 8.290 nan 0.000 0.559 1138 Y N 0.266 120.493 120.300 -0.121 0.000 2.242 1138 Y HA -0.051 4.502 4.550 0.004 0.000 0.291 1138 Y C 2.948 178.833 175.900 -0.025 0.000 1.137 1138 Y CA 0.747 58.830 58.100 -0.029 0.000 1.181 1138 Y CB -0.295 38.178 38.460 0.023 0.000 0.989 1138 Y HN 0.062 nan 8.280 nan 0.000 0.527 1139 V N -0.434 119.513 119.914 0.054 0.000 2.358 1139 V HA -0.302 3.820 4.120 0.004 0.000 0.246 1139 V C 2.053 178.244 176.094 0.162 0.000 1.047 1139 V CA 1.727 64.062 62.300 0.058 0.000 1.035 1139 V CB -0.848 30.962 31.823 -0.022 0.000 0.658 1139 V HN 0.398 nan 8.190 nan 0.000 0.452 1140 F N 0.897 120.886 119.950 0.065 0.000 2.126 1140 F HA -0.134 4.395 4.527 0.003 0.000 0.299 1140 F C 2.538 178.339 175.800 0.002 0.000 1.096 1140 F CA 0.900 58.915 58.000 0.025 0.000 1.255 1140 F CB -0.886 38.124 39.000 0.017 0.000 0.997 1140 F HN 0.302 nan 8.300 nan 0.000 0.479 1141 G N 0.343 109.242 108.800 0.165 0.000 2.446 1141 G HA2 -0.229 3.733 3.960 0.004 0.000 0.217 1141 G HA3 -0.229 3.733 3.960 0.004 0.000 0.217 1141 G C 1.666 176.605 174.900 0.065 0.000 1.168 1141 G CA 1.163 46.307 45.100 0.074 0.000 0.771 1141 G HN 0.218 nan 8.290 nan 0.000 0.551 1142 V N 0.705 120.670 119.914 0.086 0.000 2.343 1142 V HA -0.174 3.948 4.120 0.004 0.000 0.247 1142 V C 2.679 178.752 176.094 -0.036 0.000 1.051 1142 V CA 2.261 64.594 62.300 0.055 0.000 1.036 1142 V CB -0.520 31.363 31.823 0.100 0.000 0.654 1142 V HN 0.477 nan 8.190 nan 0.000 0.451 1143 E N -0.278 119.905 120.200 -0.028 0.000 2.110 1143 E HA -0.257 4.095 4.350 0.004 0.000 0.193 1143 E C 2.413 178.940 176.600 -0.122 0.000 0.988 1143 E CA 1.145 57.447 56.400 -0.163 0.000 0.804 1143 E CB -0.152 29.553 29.700 0.007 0.000 0.745 1143 E HN 0.286 nan 8.360 nan 0.000 0.458 1144 R N 1.016 121.499 120.500 -0.029 0.000 2.075 1144 R HA -0.099 4.243 4.340 0.004 0.000 0.232 1144 R C 2.023 178.305 176.300 -0.031 0.000 1.126 1144 R CA 1.136 57.221 56.100 -0.024 0.000 0.963 1144 R CB -0.406 29.896 30.300 0.004 0.000 0.858 1144 R HN 0.125 nan 8.270 nan 0.000 0.435 1145 I N 0.644 121.200 120.570 -0.022 0.000 2.226 1145 I HA -0.163 4.010 4.170 0.004 0.000 0.245 1145 I C 2.205 178.304 176.117 -0.031 0.000 1.100 1145 I CA 1.547 62.839 61.300 -0.012 0.000 1.374 1145 I CB -1.593 36.411 38.000 0.008 0.000 1.057 1145 I HN 0.229 nan 8.210 nan 0.000 0.413 1146 A N 0.980 123.752 122.820 -0.079 0.000 1.940 1146 A HA -0.118 4.204 4.320 0.004 0.000 0.219 1146 A C 2.561 180.110 177.584 -0.059 0.000 1.176 1146 A CA 2.015 53.996 52.037 -0.092 0.000 0.631 1146 A CB -0.711 18.130 19.000 -0.266 0.000 0.814 1146 A HN 0.422 nan 8.150 nan 0.000 0.446 1147 A N -0.714 122.064 122.820 -0.071 0.000 1.969 1147 A HA 0.094 4.416 4.320 0.004 0.000 0.218 1147 A C 2.094 179.669 177.584 -0.014 0.000 1.169 1147 A CA 1.374 53.391 52.037 -0.034 0.000 0.635 1147 A CB -0.390 18.588 19.000 -0.036 0.000 0.810 1147 A HN 0.463 nan 8.150 nan 0.000 0.445 1148 L N -1.463 119.752 121.223 -0.013 0.000 2.307 1148 L HA 0.068 4.411 4.340 0.004 0.000 0.211 1148 L C 2.741 179.613 176.870 0.004 0.000 1.099 1148 L CA 0.698 55.536 54.840 -0.002 0.000 0.816 1148 L CB -0.231 41.828 42.059 -0.000 0.000 0.952 1148 L HN 0.377 nan 8.230 nan 0.000 0.455 1149 A N 0.108 122.930 122.820 0.004 0.000 2.167 1149 A HA 0.225 4.547 4.320 0.004 0.000 0.214 1149 A C 1.252 178.844 177.584 0.013 0.000 1.151 1149 A CA 0.854 52.898 52.037 0.012 0.000 0.735 1149 A CB -0.564 18.445 19.000 0.016 0.000 0.802 1149 A HN 0.342 nan 8.150 nan 0.000 0.467 1150 G N 0.000 108.807 108.800 0.011 0.000 5.446 1150 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 1150 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 1150 G CA 0.000 45.109 45.100 0.015 0.000 0.502 1150 G HN 0.000 nan 8.290 nan 0.000 0.925