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 3cm3_1_A DATA FIRST_RESID 1007 DATA SEQUENCE SLYKYLLLRS TGDMHKAKSP TIMTRVTNNV YLGNYKNAMD APSSEVKFKY DATA SEQUENCE VLNLTMDKYT LPNSNINIIH IPLVDDTTTD ISKYFDDVTA FLSKCDQRNE DATA SEQUENCE PVLVHSAAGV NRSGAMILAY LMSKNKESLP MLYFLYVYHS MRDLRGAFVE DATA SEQUENCE NPSFKRQIIE KYVI 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 1007 S HA 0.000 nan 4.470 nan 0.000 0.327 1007 S C 0.000 174.695 174.600 0.158 0.000 1.055 1007 S CA 0.000 58.262 58.200 0.103 0.000 1.107 1007 S CB 0.000 63.232 63.200 0.054 0.000 0.593 1008 L N 1.230 122.544 121.223 0.152 0.000 2.187 1008 L HA -0.096 4.253 4.340 0.014 0.000 0.213 1008 L C 2.239 179.335 176.870 0.378 0.000 1.100 1008 L CA 1.648 56.626 54.840 0.230 0.000 0.765 1008 L CB -0.391 41.741 42.059 0.122 0.000 0.904 1008 L HN 0.389 nan 8.230 nan 0.000 0.437 1009 Y N 0.833 121.213 120.300 0.133 0.000 2.184 1009 Y HA -0.226 4.333 4.550 0.015 0.000 0.290 1009 Y C 2.642 178.605 175.900 0.104 0.000 1.129 1009 Y CA 1.360 59.527 58.100 0.112 0.000 1.144 1009 Y CB -0.202 38.299 38.460 0.069 0.000 0.995 1009 Y HN -0.004 nan 8.280 nan 0.000 0.513 1010 K N -0.971 119.482 120.400 0.088 0.000 2.097 1010 K HA -0.269 4.060 4.320 0.014 0.000 0.206 1010 K C 2.175 178.793 176.600 0.029 0.000 1.049 1010 K CA 1.667 57.946 56.287 -0.012 0.000 0.933 1010 K CB -0.650 31.872 32.500 0.037 0.000 0.717 1010 K HN 0.430 nan 8.250 nan 0.000 0.442 1011 Y N 1.254 121.557 120.300 0.003 0.000 2.097 1011 Y HA -0.280 4.280 4.550 0.016 0.000 0.282 1011 Y C 1.768 177.648 175.900 -0.034 0.000 1.152 1011 Y CA 1.412 59.511 58.100 -0.001 0.000 1.136 1011 Y CB -0.404 38.085 38.460 0.048 0.000 0.975 1011 Y HN -0.025 nan 8.280 nan 0.000 0.498 1012 L N 0.197 121.376 121.223 -0.073 0.000 2.046 1012 L HA -0.223 4.126 4.340 0.014 0.000 0.208 1012 L C 2.430 179.168 176.870 -0.221 0.000 1.077 1012 L CA 1.628 56.366 54.840 -0.170 0.000 0.747 1012 L CB -1.239 40.910 42.059 0.151 0.000 0.896 1012 L HN 0.375 nan 8.230 nan 0.000 0.432 1013 L N -1.897 119.215 121.223 -0.184 0.000 2.156 1013 L HA -0.164 4.185 4.340 0.014 0.000 0.208 1013 L C 2.367 179.132 176.870 -0.176 0.000 1.095 1013 L CA 0.625 55.358 54.840 -0.180 0.000 0.770 1013 L CB -0.337 41.581 42.059 -0.235 0.000 0.914 1013 L HN 0.230 nan 8.230 nan 0.000 0.439 1014 L N -0.869 120.238 121.223 -0.194 0.000 2.044 1014 L HA -0.127 4.221 4.340 0.014 0.000 0.205 1014 L C 2.861 179.585 176.870 -0.244 0.000 1.075 1014 L CA 0.852 55.589 54.840 -0.172 0.000 0.747 1014 L CB -0.486 41.498 42.059 -0.125 0.000 0.903 1014 L HN 0.187 nan 8.230 nan 0.000 0.435 1015 R N -0.280 119.959 120.500 -0.436 0.000 2.127 1015 R HA -0.095 4.253 4.340 0.014 0.000 0.238 1015 R C 2.261 178.287 176.300 -0.457 0.000 1.134 1015 R CA 1.282 57.000 56.100 -0.637 0.000 0.975 1015 R CB -0.696 28.792 30.300 -1.353 0.000 0.865 1015 R HN 0.291 nan 8.270 nan 0.000 0.447 1016 S N 0.002 115.523 115.700 -0.298 0.000 2.522 1016 S HA -0.040 4.438 4.470 0.014 0.000 0.227 1016 S C 1.246 175.820 174.600 -0.043 0.000 0.986 1016 S CA 1.201 59.359 58.200 -0.070 0.000 0.929 1016 S CB 0.185 63.376 63.200 -0.015 0.000 0.769 1016 S HN 0.508 nan 8.310 nan 0.000 0.529 1017 T N -1.950 112.557 114.554 -0.079 0.000 3.269 1017 T HA 0.566 4.925 4.350 0.014 0.000 0.269 1017 T C 1.019 175.693 174.700 -0.043 0.000 0.993 1017 T CA 0.273 62.344 62.100 -0.048 0.000 0.909 1017 T CB 0.471 69.309 68.868 -0.050 0.000 1.115 1017 T HN 0.344 nan 8.240 nan 0.000 0.543 1018 G N 1.278 110.052 108.800 -0.044 0.000 2.179 1018 G HA2 -0.195 3.773 3.960 0.014 0.000 0.220 1018 G HA3 -0.195 3.773 3.960 0.014 0.000 0.220 1018 G C -0.026 174.853 174.900 -0.034 0.000 0.990 1018 G CA -0.201 44.884 45.100 -0.026 0.000 0.646 1018 G HN 0.528 nan 8.290 nan 0.000 0.517 1019 D N 1.237 121.598 120.400 -0.066 0.000 2.845 1019 D HA 0.500 5.148 4.640 0.014 0.000 0.235 1019 D C 0.879 177.142 176.300 -0.061 0.000 1.158 1019 D CA 0.289 54.253 54.000 -0.060 0.000 0.990 1019 D CB -0.443 40.309 40.800 -0.080 0.000 1.094 1019 D HN 0.457 nan 8.370 nan 0.000 0.486 1020 M N 0.421 120.006 119.600 -0.026 0.000 2.602 1020 M HA 0.299 4.787 4.480 0.014 0.000 0.312 1020 M C -0.077 176.228 176.300 0.009 0.000 1.181 1020 M CA -1.161 54.129 55.300 -0.017 0.000 0.910 1020 M CB 2.081 34.672 32.600 -0.016 0.000 1.723 1020 M HN 0.142 nan 8.290 nan 0.000 0.459 1021 H N -0.450 118.643 119.070 0.039 0.000 2.547 1021 H HA 0.367 4.932 4.556 0.015 0.000 0.362 1021 H C -0.460 174.892 175.328 0.041 0.000 1.181 1021 H CA -0.898 55.170 56.048 0.033 0.000 1.376 1021 H CB 0.602 30.382 29.762 0.029 0.000 1.488 1021 H HN 0.446 nan 8.280 nan 0.000 0.583 1022 K N 1.393 121.860 120.400 0.112 0.000 2.436 1022 K HA 0.187 4.515 4.320 0.014 0.000 0.275 1022 K C -0.181 176.491 176.600 0.121 0.000 0.999 1022 K CA 0.065 56.392 56.287 0.066 0.000 0.980 1022 K CB 0.242 32.789 32.500 0.078 0.000 0.919 1022 K HN 0.852 nan 8.250 nan 0.000 0.484 1023 A N 3.888 126.733 122.820 0.042 0.000 2.540 1023 A HA 0.062 4.390 4.320 0.014 0.000 0.239 1023 A C -0.414 177.248 177.584 0.131 0.000 1.061 1023 A CA 0.174 52.258 52.037 0.079 0.000 0.758 1023 A CB -0.062 18.966 19.000 0.046 0.000 0.991 1023 A HN 0.710 nan 8.150 nan 0.000 0.502 1024 K N 1.188 121.688 120.400 0.166 0.000 2.422 1024 K HA 0.606 4.935 4.320 0.014 0.000 0.251 1024 K C -0.722 175.934 176.600 0.095 0.000 0.933 1024 K CA -0.374 55.980 56.287 0.112 0.000 0.798 1024 K CB 1.457 34.013 32.500 0.092 0.000 1.238 1024 K HN 0.280 nan 8.250 nan 0.000 0.428 1025 S N 3.996 119.738 115.700 0.071 0.000 2.533 1025 S HA 0.196 4.674 4.470 0.014 0.000 0.282 1025 S C -2.138 172.502 174.600 0.066 0.000 1.304 1025 S CA -0.651 57.590 58.200 0.069 0.000 1.063 1025 S CB -0.109 63.125 63.200 0.057 0.000 0.881 1025 S HN 0.548 nan 8.310 nan 0.000 0.493 1026 P HA 0.185 nan 4.420 nan 0.000 0.272 1026 P C 0.771 178.107 177.300 0.060 0.000 1.223 1026 P CA -0.301 62.841 63.100 0.069 0.000 0.784 1026 P CB 0.643 32.397 31.700 0.089 0.000 0.923 1027 T N -1.043 113.540 114.554 0.048 0.000 3.174 1027 T HA 0.208 4.567 4.350 0.014 0.000 0.252 1027 T C 0.936 175.660 174.700 0.040 0.000 0.984 1027 T CA -0.057 62.067 62.100 0.040 0.000 1.113 1027 T CB -0.647 68.238 68.868 0.028 0.000 1.088 1027 T HN 0.400 nan 8.240 nan 0.000 0.442 1028 I N 0.273 120.868 120.570 0.041 0.000 2.499 1028 I HA 0.555 4.733 4.170 0.014 0.000 0.296 1028 I C 0.426 176.586 176.117 0.072 0.000 0.992 1028 I CA -1.236 60.093 61.300 0.048 0.000 1.297 1028 I CB 0.885 38.910 38.000 0.042 0.000 1.410 1028 I HN 0.161 nan 8.210 nan 0.000 0.507 1029 M N 3.833 123.489 119.600 0.093 0.000 2.246 1029 M HA 0.080 4.568 4.480 0.014 0.000 0.327 1029 M C -0.428 175.970 176.300 0.163 0.000 1.090 1029 M CA 1.128 56.517 55.300 0.150 0.000 1.087 1029 M CB 0.355 33.072 32.600 0.195 0.000 1.587 1029 M HN 0.797 nan 8.290 nan 0.000 0.444 1030 T N 4.901 119.562 114.554 0.177 0.000 2.812 1030 T HA 0.345 4.704 4.350 0.014 0.000 0.282 1030 T C -0.592 174.158 174.700 0.083 0.000 0.990 1030 T CA -0.699 61.466 62.100 0.107 0.000 0.960 1030 T CB 1.138 70.028 68.868 0.038 0.000 0.948 1030 T HN 0.642 nan 8.240 nan 0.000 0.438 1031 R N 3.020 123.492 120.500 -0.046 0.000 2.296 1031 R HA 0.311 4.659 4.340 0.014 0.000 0.323 1031 R C 1.234 177.377 176.300 -0.262 0.000 1.067 1031 R CA -0.211 55.627 56.100 -0.437 0.000 0.946 1031 R CB 0.265 30.304 30.300 -0.434 0.000 0.991 1031 R HN 0.596 nan 8.270 nan 0.000 0.448 1032 V N 0.741 120.512 119.914 -0.240 0.000 2.672 1032 V HA 0.127 4.255 4.120 0.014 0.000 0.242 1032 V C 0.837 176.883 176.094 -0.080 0.000 1.059 1032 V CA 1.274 63.513 62.300 -0.102 0.000 1.081 1032 V CB 0.093 31.915 31.823 -0.002 0.000 0.752 1032 V HN 0.813 nan 8.190 nan 0.000 0.472 1033 T N -3.308 111.193 114.554 -0.088 0.000 2.724 1033 T HA 0.417 4.775 4.350 0.014 0.000 0.274 1033 T C 0.680 175.324 174.700 -0.094 0.000 0.984 1033 T CA 0.061 62.140 62.100 -0.036 0.000 1.024 1033 T CB 1.121 70.043 68.868 0.089 0.000 1.320 1033 T HN 0.101 nan 8.240 nan 0.000 0.555 1034 N N 1.105 119.788 118.700 -0.028 0.000 2.061 1034 N HA -0.068 4.680 4.740 0.014 0.000 0.193 1034 N C 1.247 176.759 175.510 0.003 0.000 1.030 1034 N CA 1.513 54.553 53.050 -0.018 0.000 0.856 1034 N CB -0.385 38.110 38.487 0.015 0.000 1.023 1034 N HN 0.574 nan 8.380 nan 0.000 0.424 1035 N N -0.926 117.802 118.700 0.046 0.000 2.166 1035 N HA 0.103 4.851 4.740 0.014 0.000 0.213 1035 N C -0.793 174.864 175.510 0.245 0.000 1.222 1035 N CA 0.054 53.201 53.050 0.162 0.000 0.900 1035 N CB 1.829 40.389 38.487 0.122 0.000 1.055 1035 N HN -0.068 nan 8.380 nan 0.000 0.515 1036 V N 2.017 121.985 119.914 0.089 0.000 2.394 1036 V HA 0.364 4.492 4.120 0.014 0.000 0.282 1036 V C -0.776 175.343 176.094 0.040 0.000 1.031 1036 V CA -0.448 61.935 62.300 0.138 0.000 0.881 1036 V CB 0.556 32.422 31.823 0.071 0.000 0.982 1036 V HN 0.047 nan 8.190 nan 0.000 0.451 1037 Y N 4.203 124.618 120.300 0.192 0.000 2.524 1037 Y HA 0.731 5.289 4.550 0.013 0.000 0.344 1037 Y C -0.281 175.709 175.900 0.151 0.000 1.012 1037 Y CA -1.047 57.171 58.100 0.197 0.000 1.068 1037 Y CB 2.129 40.785 38.460 0.327 0.000 1.249 1037 Y HN 0.508 nan 8.280 nan 0.000 0.468 1038 L N 1.685 123.071 121.223 0.272 0.000 2.362 1038 L HA 0.964 5.312 4.340 0.014 0.000 0.275 1038 L C -0.436 176.554 176.870 0.199 0.000 0.998 1038 L CA -0.051 54.917 54.840 0.214 0.000 0.820 1038 L CB 1.492 43.663 42.059 0.187 0.000 1.270 1038 L HN 0.720 nan 8.230 nan 0.000 0.415 1039 G N 2.948 111.861 108.800 0.188 0.000 2.649 1039 G HA2 0.462 4.431 3.960 0.014 0.000 0.290 1039 G HA3 0.462 4.431 3.960 0.014 0.000 0.290 1039 G C -1.520 173.485 174.900 0.175 0.000 1.426 1039 G CA -0.618 44.572 45.100 0.150 0.000 0.794 1039 G HN 0.862 nan 8.290 nan 0.000 0.483 1040 N N -1.687 117.087 118.700 0.123 0.000 2.643 1040 N HA 0.283 5.031 4.740 0.014 0.000 0.305 1040 N C 1.007 176.573 175.510 0.094 0.000 1.283 1040 N CA -0.853 52.291 53.050 0.157 0.000 0.946 1040 N CB 0.358 38.922 38.487 0.129 0.000 1.149 1040 N HN 0.512 nan 8.380 nan 0.000 0.600 1041 Y N -0.239 120.068 120.300 0.012 0.000 2.145 1041 Y HA -0.099 4.459 4.550 0.013 0.000 0.286 1041 Y C 2.363 178.129 175.900 -0.223 0.000 1.145 1041 Y CA 2.242 60.268 58.100 -0.124 0.000 1.148 1041 Y CB -0.148 38.285 38.460 -0.044 0.000 0.981 1041 Y HN 0.688 nan 8.280 nan 0.000 0.507 1042 K N 0.279 120.581 120.400 -0.163 0.000 2.063 1042 K HA -0.223 4.106 4.320 0.014 0.000 0.208 1042 K C 1.733 178.162 176.600 -0.284 0.000 1.048 1042 K CA 1.917 58.055 56.287 -0.249 0.000 0.928 1042 K CB -0.222 32.245 32.500 -0.056 0.000 0.713 1042 K HN 0.343 nan 8.250 nan 0.000 0.442 1043 N N 0.670 119.249 118.700 -0.201 0.000 2.166 1043 N HA -0.159 4.589 4.740 0.014 0.000 0.186 1043 N C 1.636 176.960 175.510 -0.310 0.000 1.019 1043 N CA 1.390 54.333 53.050 -0.178 0.000 0.856 1043 N CB -0.404 38.034 38.487 -0.082 0.000 0.993 1043 N HN 0.347 nan 8.380 nan 0.000 0.426 1044 A N 1.232 123.742 122.820 -0.516 0.000 1.898 1044 A HA -0.054 4.274 4.320 0.014 0.000 0.216 1044 A C 2.154 179.418 177.584 -0.534 0.000 1.181 1044 A CA 1.147 52.797 52.037 -0.645 0.000 0.620 1044 A CB -0.281 18.003 19.000 -1.193 0.000 0.819 1044 A HN 0.069 nan 8.150 nan 0.000 0.442 1045 M N 0.252 119.458 119.600 -0.657 0.000 2.213 1045 M HA -0.095 4.393 4.480 0.014 0.000 0.263 1045 M C 0.658 176.789 176.300 -0.281 0.000 1.062 1045 M CA 1.163 56.158 55.300 -0.509 0.000 1.105 1045 M CB -1.323 30.919 32.600 -0.597 0.000 1.385 1045 M HN 0.299 nan 8.290 nan 0.000 0.417 1046 D N 0.089 120.346 120.400 -0.238 0.000 2.340 1046 D HA 0.185 4.833 4.640 0.014 0.000 0.220 1046 D C 1.897 178.150 176.300 -0.079 0.000 1.039 1046 D CA 0.498 54.420 54.000 -0.130 0.000 0.866 1046 D CB -0.001 40.739 40.800 -0.100 0.000 0.913 1046 D HN 0.218 nan 8.370 nan 0.000 0.523 1047 A N 2.014 124.765 122.820 -0.115 0.000 1.873 1047 A HA -0.158 4.170 4.320 0.014 0.000 0.218 1047 A C -0.169 177.461 177.584 0.077 0.000 1.193 1047 A CA 1.367 53.384 52.037 -0.034 0.000 0.629 1047 A CB -1.520 17.360 19.000 -0.199 0.000 0.826 1047 A HN 0.173 nan 8.150 nan 0.000 0.447 1048 P HA -0.098 nan 4.420 nan 0.000 0.219 1048 P C 1.489 178.801 177.300 0.020 0.000 1.146 1048 P CA 1.790 64.907 63.100 0.029 0.000 0.808 1048 P CB 0.009 31.709 31.700 0.000 0.000 0.779 1049 S N -1.734 113.969 115.700 0.005 0.000 2.540 1049 S HA 0.126 4.605 4.470 0.014 0.000 0.218 1049 S C 0.897 175.495 174.600 -0.003 0.000 0.977 1049 S CA -0.392 57.804 58.200 -0.005 0.000 0.918 1049 S CB -0.725 62.465 63.200 -0.017 0.000 0.806 1049 S HN 0.029 nan 8.310 nan 0.000 0.496 1050 S N 1.204 116.917 115.700 0.021 0.000 2.573 1050 S HA 0.071 4.550 4.470 0.014 0.000 0.277 1050 S C 1.294 175.863 174.600 -0.052 0.000 1.346 1050 S CA -0.219 57.989 58.200 0.013 0.000 1.034 1050 S CB 0.394 63.660 63.200 0.109 0.000 0.879 1050 S HN 0.455 nan 8.310 nan 0.000 0.528 1051 E N 1.549 121.711 120.200 -0.063 0.000 2.209 1051 E HA -0.069 4.289 4.350 0.014 0.000 0.196 1051 E C 0.452 176.956 176.600 -0.160 0.000 0.993 1051 E CA 0.698 57.049 56.400 -0.082 0.000 0.819 1051 E CB -0.329 29.341 29.700 -0.051 0.000 0.745 1051 E HN 0.456 nan 8.360 nan 0.000 0.477 1052 V N 2.780 122.518 119.914 -0.293 0.000 2.498 1052 V HA 0.021 4.149 4.120 0.014 0.000 0.279 1052 V C 0.105 175.853 176.094 -0.575 0.000 1.048 1052 V CA -0.625 61.334 62.300 -0.569 0.000 0.967 1052 V CB 1.104 32.216 31.823 -1.184 0.000 0.988 1052 V HN 0.118 nan 8.190 nan 0.000 0.473 1053 K N 4.838 124.985 120.400 -0.420 0.000 2.142 1053 K HA 0.407 4.735 4.320 0.014 0.000 0.250 1053 K C -0.837 175.603 176.600 -0.268 0.000 1.148 1053 K CA -0.068 56.064 56.287 -0.258 0.000 1.040 1053 K CB -0.650 31.765 32.500 -0.141 0.000 1.569 1053 K HN 0.270 nan 8.250 nan 0.000 0.361 1054 F N 1.655 121.550 119.950 -0.091 0.000 2.529 1054 F HA 0.092 4.627 4.527 0.014 0.000 0.365 1054 F C 1.751 177.509 175.800 -0.069 0.000 1.102 1054 F CA -0.094 57.867 58.000 -0.066 0.000 1.271 1054 F CB 0.980 39.947 39.000 -0.055 0.000 1.120 1054 F HN 0.507 nan 8.300 nan 0.000 0.579 1055 K N 2.205 122.669 120.400 0.107 0.000 2.166 1055 K HA 0.048 4.377 4.320 0.014 0.000 0.201 1055 K C -0.622 175.821 176.600 -0.263 0.000 1.052 1055 K CA 0.879 57.078 56.287 -0.147 0.000 0.969 1055 K CB 0.251 32.589 32.500 -0.270 0.000 0.761 1055 K HN 0.536 nan 8.250 nan 0.000 0.459 1056 Y N -0.594 119.841 120.300 0.225 0.000 2.499 1056 Y HA 0.433 4.991 4.550 0.014 0.000 0.347 1056 Y C -0.884 175.103 175.900 0.145 0.000 0.987 1056 Y CA -1.141 57.086 58.100 0.211 0.000 1.044 1056 Y CB 2.281 40.948 38.460 0.346 0.000 1.245 1056 Y HN -0.385 nan 8.280 nan 0.000 0.461 1057 V N 3.747 123.825 119.914 0.274 0.000 2.531 1057 V HA 0.347 4.476 4.120 0.014 0.000 0.301 1057 V C -1.152 175.061 176.094 0.199 0.000 1.034 1057 V CA -0.786 61.613 62.300 0.165 0.000 0.865 1057 V CB 1.951 33.840 31.823 0.109 0.000 0.995 1057 V HN 0.527 nan 8.190 nan 0.000 0.424 1058 L N 5.257 126.593 121.223 0.188 0.000 2.259 1058 L HA 0.536 4.885 4.340 0.014 0.000 0.288 1058 L C -0.027 176.839 176.870 -0.007 0.000 1.051 1058 L CA 0.061 54.958 54.840 0.096 0.000 0.824 1058 L CB 0.752 42.889 42.059 0.129 0.000 1.206 1058 L HN 0.693 nan 8.230 nan 0.000 0.429 1059 N N 4.768 123.445 118.700 -0.039 0.000 2.437 1059 N HA 0.152 4.900 4.740 0.014 0.000 0.243 1059 N C 0.109 175.565 175.510 -0.089 0.000 1.041 1059 N CA -0.319 52.629 53.050 -0.169 0.000 0.940 1059 N CB 0.771 39.261 38.487 0.005 0.000 1.133 1059 N HN 0.548 nan 8.380 nan 0.000 0.506 1060 L N 2.243 123.339 121.223 -0.212 0.000 2.607 1060 L HA 0.159 4.507 4.340 0.014 0.000 0.228 1060 L C 1.159 178.023 176.870 -0.011 0.000 1.123 1060 L CA 0.331 55.109 54.840 -0.102 0.000 0.890 1060 L CB -1.292 40.709 42.059 -0.097 0.000 1.103 1060 L HN 0.670 nan 8.230 nan 0.000 0.468 1061 T N -4.330 110.255 114.554 0.050 0.000 2.754 1061 T HA 0.133 4.491 4.350 0.014 0.000 0.286 1061 T C 1.400 176.234 174.700 0.224 0.000 0.997 1061 T CA -0.478 61.703 62.100 0.135 0.000 0.982 1061 T CB 0.986 69.967 68.868 0.189 0.000 1.027 1061 T HN -0.071 nan 8.240 nan 0.000 0.529 1062 M N 0.363 120.068 119.600 0.174 0.000 2.492 1062 M HA 0.131 4.619 4.480 0.014 0.000 0.262 1062 M C 0.098 176.556 176.300 0.263 0.000 1.090 1062 M CA 0.742 56.154 55.300 0.188 0.000 1.110 1062 M CB -0.709 31.948 32.600 0.096 0.000 1.407 1062 M HN 0.631 nan 8.290 nan 0.000 0.470 1063 D N 1.365 121.875 120.400 0.183 0.000 2.233 1063 D HA 0.116 4.765 4.640 0.014 0.000 0.240 1063 D C -0.026 176.199 176.300 -0.125 0.000 1.074 1063 D CA -0.148 53.905 54.000 0.088 0.000 0.838 1063 D CB 1.715 42.567 40.800 0.087 0.000 1.124 1063 D HN 0.028 nan 8.370 nan 0.000 0.475 1064 K N 3.981 124.239 120.400 -0.237 0.000 2.155 1064 K HA 0.038 4.367 4.320 0.014 0.000 0.240 1064 K C -0.322 176.136 176.600 -0.237 0.000 1.193 1064 K CA -0.451 55.530 56.287 -0.511 0.000 1.104 1064 K CB -0.282 32.075 32.500 -0.239 0.000 1.558 1064 K HN 0.362 nan 8.250 nan 0.000 0.313 1065 Y N 0.044 120.258 120.300 -0.144 0.000 2.281 1065 Y HA 0.336 4.895 4.550 0.014 0.000 0.337 1065 Y C 0.283 176.158 175.900 -0.042 0.000 1.304 1065 Y CA -0.773 57.303 58.100 -0.041 0.000 1.465 1065 Y CB 0.296 38.777 38.460 0.035 0.000 1.350 1065 Y HN 0.257 nan 8.280 nan 0.000 0.575 1066 T N -0.271 114.388 114.554 0.176 0.000 2.924 1066 T HA 0.677 5.035 4.350 0.014 0.000 0.291 1066 T C -0.901 173.925 174.700 0.209 0.000 1.045 1066 T CA -1.050 61.109 62.100 0.098 0.000 1.015 1066 T CB 1.392 70.283 68.868 0.039 0.000 1.103 1066 T HN 0.731 nan 8.240 nan 0.000 0.496 1067 L N 2.538 123.838 121.223 0.128 0.000 2.502 1067 L HA 0.343 4.691 4.340 0.014 0.000 0.247 1067 L C -1.629 175.267 176.870 0.043 0.000 1.180 1067 L CA -1.930 52.963 54.840 0.089 0.000 0.956 1067 L CB 1.537 43.652 42.059 0.092 0.000 1.282 1067 L HN 0.561 nan 8.230 nan 0.000 0.470 1068 P HA -0.063 nan 4.420 nan 0.000 0.226 1068 P C 0.421 177.728 177.300 0.013 0.000 1.153 1068 P CA 0.940 64.052 63.100 0.020 0.000 0.777 1068 P CB 0.315 32.027 31.700 0.019 0.000 0.794 1069 N N -0.514 118.193 118.700 0.011 0.000 2.322 1069 N HA 0.038 4.786 4.740 0.014 0.000 0.194 1069 N C 0.490 176.002 175.510 0.004 0.000 1.126 1069 N CA 0.289 53.342 53.050 0.005 0.000 0.845 1069 N CB 0.415 38.903 38.487 0.001 0.000 0.976 1069 N HN 0.113 nan 8.380 nan 0.000 0.475 1070 S N 1.055 116.760 115.700 0.008 0.000 2.600 1070 S HA 0.284 4.762 4.470 0.014 0.000 0.300 1070 S C 0.461 175.064 174.600 0.006 0.000 1.087 1070 S CA -0.724 57.482 58.200 0.009 0.000 0.965 1070 S CB 0.933 64.143 63.200 0.017 0.000 1.089 1070 S HN 0.266 nan 8.310 nan 0.000 0.496 1071 N N 2.703 121.404 118.700 0.001 0.000 2.268 1071 N HA 0.148 4.896 4.740 0.014 0.000 0.204 1071 N C -0.059 175.441 175.510 -0.016 0.000 1.124 1071 N CA -0.129 52.916 53.050 -0.009 0.000 0.838 1071 N CB -0.579 37.898 38.487 -0.017 0.000 0.994 1071 N HN 0.566 nan 8.380 nan 0.000 0.489 1072 I N 1.034 121.606 120.570 0.002 0.000 2.648 1072 I HA -0.052 4.126 4.170 0.014 0.000 0.284 1072 I C 0.547 176.665 176.117 0.002 0.000 1.153 1072 I CA -0.178 61.126 61.300 0.007 0.000 1.426 1072 I CB 0.268 38.297 38.000 0.048 0.000 1.381 1072 I HN 0.137 nan 8.210 nan 0.000 0.571 1073 N N 7.691 126.381 118.700 -0.016 0.000 2.414 1073 N HA 0.319 5.067 4.740 0.014 0.000 0.256 1073 N C -0.891 174.702 175.510 0.139 0.000 1.029 1073 N CA -0.290 52.792 53.050 0.054 0.000 0.948 1073 N CB 0.686 39.218 38.487 0.074 0.000 1.102 1073 N HN 0.392 nan 8.380 nan 0.000 0.496 1074 I N 4.901 125.505 120.570 0.057 0.000 2.297 1074 I HA 0.289 4.468 4.170 0.014 0.000 0.291 1074 I C 0.223 176.331 176.117 -0.016 0.000 1.033 1074 I CA -0.587 60.716 61.300 0.005 0.000 1.253 1074 I CB 0.784 38.694 38.000 -0.150 0.000 1.396 1074 I HN 0.317 nan 8.210 nan 0.000 0.476 1075 I N 5.983 126.555 120.570 0.002 0.000 2.325 1075 I HA 0.192 4.370 4.170 0.014 0.000 0.291 1075 I C 0.288 176.380 176.117 -0.042 0.000 1.019 1075 I CA -0.183 61.074 61.300 -0.073 0.000 1.302 1075 I CB 0.482 38.349 38.000 -0.222 0.000 1.401 1075 I HN 0.572 nan 8.210 nan 0.000 0.485 1076 H N 7.565 126.532 119.070 -0.173 0.000 2.556 1076 H HA 0.508 5.072 4.556 0.013 0.000 0.310 1076 H C -0.875 174.336 175.328 -0.195 0.000 1.057 1076 H CA -0.725 55.217 56.048 -0.176 0.000 1.264 1076 H CB 0.954 30.621 29.762 -0.158 0.000 1.404 1076 H HN 0.511 nan 8.280 nan 0.000 0.462 1077 I N 8.817 129.227 120.570 -0.266 0.000 2.502 1077 I HA 0.204 4.382 4.170 0.014 0.000 0.276 1077 I C -2.409 173.419 176.117 -0.482 0.000 1.057 1077 I CA -2.055 58.958 61.300 -0.477 0.000 1.163 1077 I CB 1.520 39.211 38.000 -0.515 0.000 1.288 1077 I HN 0.437 nan 8.210 nan 0.000 0.479 1078 P HA 0.284 nan 4.420 nan 0.000 0.276 1078 P C -0.838 176.344 177.300 -0.196 0.000 1.253 1078 P CA 0.160 63.041 63.100 -0.366 0.000 0.766 1078 P CB 0.958 32.416 31.700 -0.403 0.000 0.845 1079 L N 3.087 124.257 121.223 -0.089 0.000 2.371 1079 L HA 0.561 4.910 4.340 0.014 0.000 0.262 1079 L C -0.114 176.790 176.870 0.057 0.000 1.006 1079 L CA -1.391 53.439 54.840 -0.017 0.000 0.818 1079 L CB 2.379 44.417 42.059 -0.035 0.000 1.354 1079 L HN 0.032 nan 8.230 nan 0.000 0.415 1080 V N -0.048 119.926 119.914 0.101 0.000 2.472 1080 V HA 0.191 4.320 4.120 0.014 0.000 0.290 1080 V C -0.492 175.727 176.094 0.208 0.000 1.037 1080 V CA -0.450 61.921 62.300 0.118 0.000 0.908 1080 V CB 1.748 33.620 31.823 0.082 0.000 0.985 1080 V HN 0.659 nan 8.190 nan 0.000 0.454 1081 D N 3.901 124.395 120.400 0.156 0.000 2.483 1081 D HA 0.323 4.971 4.640 0.014 0.000 0.220 1081 D C -0.476 175.796 176.300 -0.045 0.000 1.173 1081 D CA -0.100 53.962 54.000 0.103 0.000 0.964 1081 D CB -0.050 40.791 40.800 0.068 0.000 1.046 1081 D HN 0.786 nan 8.370 nan 0.000 0.517 1082 D N -1.042 119.314 120.400 -0.072 0.000 2.626 1082 D HA 0.188 4.837 4.640 0.014 0.000 0.278 1082 D C 0.519 176.733 176.300 -0.144 0.000 1.211 1082 D CA -0.677 53.264 54.000 -0.098 0.000 0.903 1082 D CB 0.358 41.149 40.800 -0.015 0.000 1.408 1082 D HN -0.025 nan 8.370 nan 0.000 0.454 1083 T N -3.965 110.529 114.554 -0.100 0.000 3.169 1083 T HA 0.119 4.477 4.350 0.014 0.000 0.250 1083 T C 1.098 175.795 174.700 -0.005 0.000 1.111 1083 T CA 0.730 62.780 62.100 -0.083 0.000 1.010 1083 T CB -0.240 68.582 68.868 -0.076 0.000 0.984 1083 T HN 0.406 nan 8.240 nan 0.000 0.537 1084 T N 1.180 115.747 114.554 0.021 0.000 3.000 1084 T HA 0.199 4.557 4.350 0.014 0.000 0.248 1084 T C 0.706 175.447 174.700 0.068 0.000 1.034 1084 T CA 0.163 62.285 62.100 0.037 0.000 1.060 1084 T CB -0.065 68.815 68.868 0.019 0.000 0.983 1084 T HN 0.369 nan 8.240 nan 0.000 0.482 1085 T N 2.971 117.597 114.554 0.120 0.000 2.916 1085 T HA 0.139 4.497 4.350 0.014 0.000 0.303 1085 T C -0.344 174.430 174.700 0.122 0.000 1.025 1085 T CA -0.069 62.111 62.100 0.134 0.000 1.142 1085 T CB 0.766 69.751 68.868 0.195 0.000 0.947 1085 T HN 0.177 nan 8.240 nan 0.000 0.544 1086 D N 2.990 123.403 120.400 0.022 0.000 2.468 1086 D HA 0.144 4.793 4.640 0.014 0.000 0.218 1086 D C 1.371 177.574 176.300 -0.161 0.000 1.155 1086 D CA -0.665 53.295 54.000 -0.067 0.000 0.924 1086 D CB -0.170 40.565 40.800 -0.107 0.000 1.029 1086 D HN 0.573 nan 8.370 nan 0.000 0.515 1087 I N 0.739 121.168 120.570 -0.236 0.000 2.928 1087 I HA -0.038 4.140 4.170 0.014 0.000 0.266 1087 I C 1.754 177.439 176.117 -0.720 0.000 1.234 1087 I CA 0.440 61.531 61.300 -0.349 0.000 1.483 1087 I CB -0.262 37.411 38.000 -0.545 0.000 1.097 1087 I HN 0.233 nan 8.210 nan 0.000 0.455 1088 S N 2.863 118.022 115.700 -0.901 0.000 2.442 1088 S HA -0.225 4.253 4.470 0.014 0.000 0.236 1088 S C 2.030 176.176 174.600 -0.757 0.000 1.007 1088 S CA 1.200 58.587 58.200 -1.355 0.000 0.965 1088 S CB -0.688 62.131 63.200 -0.634 0.000 0.773 1088 S HN 0.770 nan 8.310 nan 0.000 0.504 1089 K N -0.005 120.055 120.400 -0.566 0.000 2.281 1089 K HA -0.141 4.187 4.320 0.014 0.000 0.203 1089 K C 0.948 177.217 176.600 -0.551 0.000 1.046 1089 K CA 1.473 57.431 56.287 -0.548 0.000 0.938 1089 K CB -0.566 31.535 32.500 -0.664 0.000 0.737 1089 K HN 0.549 nan 8.250 nan 0.000 0.458 1090 Y N -0.848 119.319 120.300 -0.223 0.000 2.458 1090 Y HA 0.208 4.766 4.550 0.013 0.000 0.256 1090 Y C 1.334 177.288 175.900 0.090 0.000 1.159 1090 Y CA -0.766 57.288 58.100 -0.077 0.000 1.261 1090 Y CB 0.123 38.534 38.460 -0.081 0.000 1.119 1090 Y HN -0.127 nan 8.280 nan 0.000 0.524 1091 F N 1.000 121.029 119.950 0.131 0.000 2.095 1091 F HA -0.234 4.301 4.527 0.012 0.000 0.298 1091 F C 1.889 177.792 175.800 0.172 0.000 1.104 1091 F CA 1.119 59.220 58.000 0.168 0.000 1.232 1091 F CB -0.942 38.161 39.000 0.172 0.000 0.987 1091 F HN 0.096 nan 8.300 nan 0.000 0.475 1092 D N 0.111 120.697 120.400 0.310 0.000 2.097 1092 D HA -0.154 4.494 4.640 0.014 0.000 0.195 1092 D C 1.895 178.310 176.300 0.193 0.000 0.989 1092 D CA 1.567 55.697 54.000 0.217 0.000 0.827 1092 D CB -0.474 40.404 40.800 0.128 0.000 0.966 1092 D HN 0.198 nan 8.370 nan 0.000 0.456 1093 D N -0.280 120.223 120.400 0.171 0.000 2.149 1093 D HA -0.065 4.583 4.640 0.014 0.000 0.201 1093 D C 2.260 178.667 176.300 0.179 0.000 0.972 1093 D CA 0.239 54.328 54.000 0.147 0.000 0.835 1093 D CB -0.125 40.742 40.800 0.112 0.000 0.966 1093 D HN 0.044 nan 8.370 nan 0.000 0.476 1094 V N 1.170 121.213 119.914 0.214 0.000 2.307 1094 V HA -0.220 3.908 4.120 0.014 0.000 0.245 1094 V C 2.708 178.922 176.094 0.200 0.000 1.045 1094 V CA 2.200 64.631 62.300 0.218 0.000 1.024 1094 V CB -0.965 30.988 31.823 0.216 0.000 0.651 1094 V HN 0.377 nan 8.190 nan 0.000 0.449 1095 T N -1.113 113.574 114.554 0.220 0.000 2.867 1095 T HA -0.090 4.269 4.350 0.014 0.000 0.268 1095 T C 1.896 176.705 174.700 0.180 0.000 1.057 1095 T CA 1.377 63.610 62.100 0.223 0.000 1.136 1095 T CB -0.408 68.644 68.868 0.307 0.000 0.874 1095 T HN 0.441 nan 8.240 nan 0.000 0.466 1096 A N 0.957 123.882 122.820 0.176 0.000 1.930 1096 A HA 0.134 4.463 4.320 0.014 0.000 0.217 1096 A C 2.012 179.666 177.584 0.117 0.000 1.175 1096 A CA 1.336 53.460 52.037 0.144 0.000 0.627 1096 A CB -1.044 18.037 19.000 0.136 0.000 0.815 1096 A HN 0.546 nan 8.150 nan 0.000 0.443 1097 F N 0.713 120.646 119.950 -0.029 0.000 2.146 1097 F HA -0.076 4.459 4.527 0.013 0.000 0.298 1097 F C 1.811 177.524 175.800 -0.146 0.000 1.096 1097 F CA 1.476 59.419 58.000 -0.096 0.000 1.275 1097 F CB -0.387 38.535 39.000 -0.129 0.000 1.008 1097 F HN 0.127 nan 8.300 nan 0.000 0.480 1098 L N -0.551 120.395 121.223 -0.462 0.000 2.046 1098 L HA -0.221 4.128 4.340 0.014 0.000 0.208 1098 L C 2.795 179.342 176.870 -0.540 0.000 1.077 1098 L CA 1.532 55.907 54.840 -0.775 0.000 0.747 1098 L CB -1.138 40.254 42.059 -1.111 0.000 0.896 1098 L HN 0.269 nan 8.230 nan 0.000 0.432 1099 S N 0.069 115.665 115.700 -0.174 0.000 2.370 1099 S HA -0.278 4.200 4.470 0.014 0.000 0.226 1099 S C 2.089 176.691 174.600 0.002 0.000 1.033 1099 S CA 1.892 60.163 58.200 0.118 0.000 1.011 1099 S CB -0.090 63.228 63.200 0.196 0.000 0.852 1099 S HN 0.333 nan 8.310 nan 0.000 0.457 1100 K N -0.210 120.148 120.400 -0.071 0.000 2.097 1100 K HA -0.062 4.266 4.320 0.014 0.000 0.205 1100 K C 2.266 178.809 176.600 -0.094 0.000 1.050 1100 K CA 1.566 57.821 56.287 -0.053 0.000 0.938 1100 K CB -0.462 32.028 32.500 -0.016 0.000 0.718 1100 K HN 0.494 nan 8.250 nan 0.000 0.442 1101 C N 1.420 120.567 119.300 -0.256 0.000 2.413 1101 C HA -0.101 4.368 4.460 0.014 0.000 0.276 1101 C C 2.208 177.171 174.990 -0.046 0.000 1.248 1101 C CA 0.771 59.683 59.018 -0.177 0.000 1.742 1101 C CB -0.763 26.773 27.740 -0.341 0.000 2.017 1101 C HN 0.577 nan 8.230 nan 0.000 0.481 1102 D N 0.057 120.437 120.400 -0.033 0.000 2.144 1102 D HA -0.113 4.535 4.640 0.014 0.000 0.200 1102 D C 2.319 178.643 176.300 0.040 0.000 0.978 1102 D CA 1.159 55.184 54.000 0.042 0.000 0.833 1102 D CB -0.392 40.480 40.800 0.120 0.000 0.961 1102 D HN 0.616 nan 8.370 nan 0.000 0.470 1103 Q N -0.032 119.788 119.800 0.033 0.000 2.119 1103 Q HA -0.026 4.322 4.340 0.014 0.000 0.201 1103 Q C 1.814 177.834 176.000 0.033 0.000 0.972 1103 Q CA 0.951 56.775 55.803 0.034 0.000 0.847 1103 Q CB 0.097 28.856 28.738 0.034 0.000 0.903 1103 Q HN 0.161 nan 8.270 nan 0.000 0.433 1104 R N 0.259 120.780 120.500 0.035 0.000 2.317 1104 R HA 0.085 4.434 4.340 0.014 0.000 0.208 1104 R C -0.136 176.190 176.300 0.044 0.000 0.914 1104 R CA -0.085 56.042 56.100 0.044 0.000 1.060 1104 R CB 0.297 30.635 30.300 0.063 0.000 1.015 1104 R HN 0.161 nan 8.270 nan 0.000 0.498 1105 N N 2.288 121.013 118.700 0.041 0.000 2.738 1105 N HA -0.165 4.584 4.740 0.014 0.000 0.249 1105 N C -1.319 174.221 175.510 0.049 0.000 1.047 1105 N CA 1.079 54.154 53.050 0.041 0.000 0.707 1105 N CB -0.980 37.525 38.487 0.029 0.000 0.937 1105 N HN 0.477 nan 8.380 nan 0.000 0.545 1106 E N 0.297 120.541 120.200 0.073 0.000 2.149 1106 E HA 0.285 4.643 4.350 0.014 0.000 0.255 1106 E C -2.452 174.237 176.600 0.149 0.000 0.888 1106 E CA -1.714 54.749 56.400 0.105 0.000 0.742 1106 E CB 1.095 30.899 29.700 0.172 0.000 1.164 1106 E HN 0.089 nan 8.360 nan 0.000 0.422 1107 P HA -0.054 nan 4.420 nan 0.000 0.265 1107 P C -0.914 176.648 177.300 0.435 0.000 1.193 1107 P CA -0.036 63.184 63.100 0.201 0.000 0.765 1107 P CB 0.716 32.349 31.700 -0.112 0.000 0.823 1108 V N 5.363 125.599 119.914 0.536 0.000 2.686 1108 V HA 0.510 4.638 4.120 0.014 0.000 0.306 1108 V C -1.429 174.921 176.094 0.426 0.000 1.065 1108 V CA -1.084 61.500 62.300 0.473 0.000 0.894 1108 V CB 1.917 33.882 31.823 0.237 0.000 1.004 1108 V HN 0.280 nan 8.190 nan 0.000 0.424 1109 L N 7.743 128.996 121.223 0.051 0.000 2.265 1109 L HA 0.674 5.022 4.340 0.014 0.000 0.289 1109 L C -0.627 176.298 176.870 0.092 0.000 1.033 1109 L CA 0.160 54.946 54.840 -0.089 0.000 0.814 1109 L CB 1.565 43.186 42.059 -0.731 0.000 1.203 1109 L HN 0.516 nan 8.230 nan 0.000 0.423 1110 V N 6.026 126.037 119.914 0.162 0.000 2.383 1110 V HA 0.454 4.582 4.120 0.014 0.000 0.275 1110 V C -0.314 175.894 176.094 0.191 0.000 1.036 1110 V CA -0.369 62.023 62.300 0.153 0.000 0.889 1110 V CB 0.540 32.444 31.823 0.135 0.000 0.985 1110 V HN 1.022 nan 8.190 nan 0.000 0.459 1111 H N 2.290 121.415 119.070 0.093 0.000 2.928 1111 H HA 0.881 5.445 4.556 0.013 0.000 0.371 1111 H C -0.237 175.167 175.328 0.127 0.000 1.186 1111 H CA -0.193 55.916 56.048 0.101 0.000 1.134 1111 H CB 1.969 31.773 29.762 0.070 0.000 1.824 1111 H HN 0.559 nan 8.280 nan 0.000 0.554 1112 S N 0.871 116.673 115.700 0.170 0.000 3.137 1112 S HA 0.703 5.182 4.470 0.014 0.000 0.292 1112 S C 1.184 175.975 174.600 0.318 0.000 1.041 1112 S CA -0.473 57.810 58.200 0.139 0.000 0.956 1112 S CB 0.713 63.987 63.200 0.123 0.000 1.360 1112 S HN 0.922 nan 8.310 nan 0.000 0.690 1113 A N 0.594 123.539 122.820 0.210 0.000 1.843 1113 A HA 0.543 4.871 4.320 0.014 0.000 0.213 1113 A C 2.157 179.844 177.584 0.171 0.000 1.202 1113 A CA 1.352 53.500 52.037 0.185 0.000 0.607 1113 A CB -1.504 17.545 19.000 0.081 0.000 0.847 1113 A HN 1.261 nan 8.150 nan 0.000 0.445 1114 A N -1.875 121.025 122.820 0.134 0.000 2.178 1114 A HA 0.422 4.750 4.320 0.014 0.000 0.211 1114 A C 1.734 179.398 177.584 0.132 0.000 1.157 1114 A CA 1.192 53.299 52.037 0.116 0.000 0.780 1114 A CB -0.809 18.244 19.000 0.088 0.000 0.828 1114 A HN 1.935 nan 8.150 nan 0.000 0.476 1115 G N -1.426 107.469 108.800 0.158 0.000 2.221 1115 G HA2 -0.218 3.751 3.960 0.014 0.000 0.265 1115 G HA3 -0.218 3.751 3.960 0.014 0.000 0.265 1115 G C 0.609 175.605 174.900 0.161 0.000 1.041 1115 G CA 0.602 45.802 45.100 0.166 0.000 0.807 1115 G HN 0.758 nan 8.290 nan 0.000 0.502 1116 V N -1.139 118.859 119.914 0.139 0.000 3.029 1116 V HA 0.142 4.271 4.120 0.014 0.000 0.230 1116 V C 2.045 178.185 176.094 0.076 0.000 1.254 1116 V CA 1.410 63.781 62.300 0.119 0.000 1.276 1116 V CB 0.028 31.910 31.823 0.098 0.000 1.080 1116 V HN 0.309 nan 8.190 nan 0.000 0.495 1117 N N 0.396 119.171 118.700 0.124 0.000 2.523 1117 N HA 0.105 4.853 4.740 0.014 0.000 0.209 1117 N C 1.878 177.597 175.510 0.348 0.000 1.039 1117 N CA 0.785 53.965 53.050 0.216 0.000 1.002 1117 N CB -0.082 38.504 38.487 0.164 0.000 1.270 1117 N HN 0.211 nan 8.380 nan 0.000 0.481 1118 R N 0.993 121.693 120.500 0.333 0.000 2.073 1118 R HA -0.033 4.315 4.340 0.014 0.000 0.234 1118 R C 2.407 178.756 176.300 0.081 0.000 1.134 1118 R CA 1.844 58.053 56.100 0.181 0.000 0.952 1118 R CB -0.285 30.100 30.300 0.141 0.000 0.850 1118 R HN 0.314 nan 8.270 nan 0.000 0.433 1119 S N -0.212 115.549 115.700 0.102 0.000 2.357 1119 S HA -0.040 4.438 4.470 0.014 0.000 0.221 1119 S C 2.265 176.934 174.600 0.115 0.000 1.031 1119 S CA 0.871 59.132 58.200 0.102 0.000 0.982 1119 S CB -0.744 62.533 63.200 0.130 0.000 0.853 1119 S HN 0.429 nan 8.310 nan 0.000 0.458 1120 G N 1.761 110.613 108.800 0.086 0.000 2.440 1120 G HA2 -0.010 3.958 3.960 0.014 0.000 0.218 1120 G HA3 -0.010 3.958 3.960 0.014 0.000 0.218 1120 G C 1.665 176.479 174.900 -0.143 0.000 1.154 1120 G CA 0.982 46.056 45.100 -0.043 0.000 0.767 1120 G HN 0.784 nan 8.290 nan 0.000 0.552 1121 A N 0.409 123.200 122.820 -0.049 0.000 1.898 1121 A HA 0.054 4.382 4.320 0.014 0.000 0.216 1121 A C 2.420 180.038 177.584 0.057 0.000 1.181 1121 A CA 1.900 53.945 52.037 0.013 0.000 0.620 1121 A CB -0.294 18.736 19.000 0.050 0.000 0.819 1121 A HN 0.298 nan 8.150 nan 0.000 0.442 1122 M N -0.417 119.243 119.600 0.100 0.000 2.229 1122 M HA -0.023 4.465 4.480 0.014 0.000 0.264 1122 M C 1.960 178.339 176.300 0.131 0.000 1.063 1122 M CA 1.006 56.387 55.300 0.135 0.000 1.114 1122 M CB -1.050 31.633 32.600 0.137 0.000 1.387 1122 M HN 0.292 nan 8.290 nan 0.000 0.420 1123 I N -0.095 120.574 120.570 0.166 0.000 2.252 1123 I HA -0.223 3.956 4.170 0.014 0.000 0.245 1123 I C 2.407 178.659 176.117 0.225 0.000 1.102 1123 I CA 0.974 62.416 61.300 0.238 0.000 1.385 1123 I CB -1.260 36.915 38.000 0.291 0.000 1.064 1123 I HN 0.229 nan 8.210 nan 0.000 0.414 1124 L N 1.572 122.920 121.223 0.209 0.000 2.046 1124 L HA -0.105 4.244 4.340 0.014 0.000 0.208 1124 L C 2.597 179.430 176.870 -0.061 0.000 1.077 1124 L CA 2.151 57.089 54.840 0.164 0.000 0.747 1124 L CB -1.055 41.112 42.059 0.180 0.000 0.896 1124 L HN 0.191 nan 8.230 nan 0.000 0.432 1125 A N -1.413 121.291 122.820 -0.193 0.000 1.908 1125 A HA -0.305 4.023 4.320 0.014 0.000 0.218 1125 A C 2.313 179.707 177.584 -0.317 0.000 1.181 1125 A CA 1.917 53.651 52.037 -0.505 0.000 0.627 1125 A CB -1.209 17.441 19.000 -0.584 0.000 0.818 1125 A HN 0.606 nan 8.150 nan 0.000 0.445 1126 Y N 0.619 120.821 120.300 -0.164 0.000 2.114 1126 Y HA -0.169 4.389 4.550 0.013 0.000 0.284 1126 Y C 1.970 177.824 175.900 -0.077 0.000 1.143 1126 Y CA 1.742 59.797 58.100 -0.074 0.000 1.135 1126 Y CB -0.592 37.868 38.460 -0.001 0.000 0.980 1126 Y HN 0.221 nan 8.280 nan 0.000 0.499 1127 L N -0.900 120.236 121.223 -0.146 0.000 2.083 1127 L HA -0.269 4.079 4.340 0.014 0.000 0.209 1127 L C 2.465 179.311 176.870 -0.039 0.000 1.083 1127 L CA 1.121 55.878 54.840 -0.139 0.000 0.752 1127 L CB -0.582 41.488 42.059 0.019 0.000 0.899 1127 L HN 0.245 nan 8.230 nan 0.000 0.433 1128 M N -0.201 119.308 119.600 -0.151 0.000 2.159 1128 M HA -0.149 4.339 4.480 0.014 0.000 0.263 1128 M C 2.702 178.837 176.300 -0.275 0.000 1.063 1128 M CA 2.041 57.217 55.300 -0.207 0.000 1.110 1128 M CB -1.325 30.901 32.600 -0.623 0.000 1.374 1128 M HN 0.426 nan 8.290 nan 0.000 0.411 1129 S N -0.379 115.114 115.700 -0.347 0.000 2.423 1129 S HA -0.073 4.406 4.470 0.014 0.000 0.231 1129 S C 1.859 176.406 174.600 -0.088 0.000 1.014 1129 S CA 0.751 58.898 58.200 -0.088 0.000 0.965 1129 S CB -0.201 63.031 63.200 0.054 0.000 0.785 1129 S HN 0.355 nan 8.310 nan 0.000 0.495 1130 K N 1.436 121.715 120.400 -0.203 0.000 2.361 1130 K HA 0.169 4.497 4.320 0.014 0.000 0.196 1130 K C 0.342 176.816 176.600 -0.209 0.000 1.039 1130 K CA 0.060 56.217 56.287 -0.217 0.000 1.001 1130 K CB -0.481 31.795 32.500 -0.373 0.000 0.795 1130 K HN 0.497 nan 8.250 nan 0.000 0.495 1131 N N 1.969 120.515 118.700 -0.258 0.000 2.420 1131 N HA -0.018 4.730 4.740 0.014 0.000 0.262 1131 N C 0.103 175.471 175.510 -0.237 0.000 1.144 1131 N CA 0.377 53.182 53.050 -0.409 0.000 0.952 1131 N CB 0.584 38.628 38.487 -0.740 0.000 1.081 1131 N HN -0.080 nan 8.380 nan 0.000 0.480 1132 K N 2.127 122.406 120.400 -0.202 0.000 2.402 1132 K HA 0.172 4.501 4.320 0.014 0.000 0.203 1132 K C 0.400 176.930 176.600 -0.117 0.000 1.077 1132 K CA -0.029 56.187 56.287 -0.119 0.000 1.051 1132 K CB 0.879 33.330 32.500 -0.083 0.000 0.907 1132 K HN 0.508 nan 8.250 nan 0.000 0.554 1133 E N 0.698 120.797 120.200 -0.168 0.000 2.206 1133 E HA 0.118 4.477 4.350 0.014 0.000 0.195 1133 E C 0.190 176.722 176.600 -0.114 0.000 0.935 1133 E CA 0.459 56.780 56.400 -0.131 0.000 0.875 1133 E CB 0.640 30.256 29.700 -0.138 0.000 0.841 1133 E HN -0.051 nan 8.360 nan 0.000 0.477 1134 S N 0.988 116.593 115.700 -0.157 0.000 2.608 1134 S HA 0.393 4.871 4.470 0.014 0.000 0.291 1134 S C 0.235 174.831 174.600 -0.007 0.000 1.146 1134 S CA -0.626 57.532 58.200 -0.070 0.000 1.043 1134 S CB 1.244 64.428 63.200 -0.027 0.000 1.037 1134 S HN 0.084 nan 8.310 nan 0.000 0.520 1135 L N 3.322 124.568 121.223 0.038 0.000 2.559 1135 L HA 0.076 4.424 4.340 0.014 0.000 0.274 1135 L C -1.529 175.423 176.870 0.137 0.000 1.205 1135 L CA -1.094 53.786 54.840 0.068 0.000 0.907 1135 L CB -0.093 42.005 42.059 0.065 0.000 1.153 1135 L HN 0.481 nan 8.230 nan 0.000 0.490 1136 P HA -0.246 nan 4.420 nan 0.000 0.216 1136 P C 1.698 179.152 177.300 0.256 0.000 1.153 1136 P CA 1.372 64.590 63.100 0.197 0.000 0.858 1136 P CB 0.096 31.881 31.700 0.141 0.000 0.789 1137 M N -1.336 118.382 119.600 0.196 0.000 2.117 1137 M HA -0.160 4.328 4.480 0.014 0.000 0.262 1137 M C 1.786 178.272 176.300 0.309 0.000 1.065 1137 M CA 1.916 57.353 55.300 0.228 0.000 1.114 1137 M CB -0.616 32.078 32.600 0.158 0.000 1.361 1137 M HN -0.115 nan 8.290 nan 0.000 0.408 1138 L N -1.074 120.308 121.223 0.266 0.000 2.072 1138 L HA -0.197 4.151 4.340 0.014 0.000 0.205 1138 L C 2.524 179.591 176.870 0.328 0.000 1.079 1138 L CA 1.185 56.191 54.840 0.276 0.000 0.752 1138 L CB -0.881 41.298 42.059 0.200 0.000 0.906 1138 L HN 0.323 nan 8.230 nan 0.000 0.436 1139 Y N -0.008 120.418 120.300 0.209 0.000 2.181 1139 Y HA -0.322 4.238 4.550 0.017 0.000 0.288 1139 Y C 2.434 178.504 175.900 0.284 0.000 1.146 1139 Y CA 1.383 59.616 58.100 0.222 0.000 1.164 1139 Y CB -0.348 38.198 38.460 0.143 0.000 0.982 1139 Y HN 0.115 nan 8.280 nan 0.000 0.515 1140 F N 0.068 120.127 119.950 0.183 0.000 2.095 1140 F HA -0.260 4.275 4.527 0.014 0.000 0.298 1140 F C 1.885 177.752 175.800 0.112 0.000 1.104 1140 F CA 1.848 59.917 58.000 0.114 0.000 1.232 1140 F CB -0.718 38.358 39.000 0.128 0.000 0.987 1140 F HN 0.008 nan 8.300 nan 0.000 0.475 1141 L N -1.023 120.252 121.223 0.088 0.000 2.046 1141 L HA -0.236 4.113 4.340 0.014 0.000 0.208 1141 L C 2.427 179.352 176.870 0.092 0.000 1.077 1141 L CA 1.677 56.535 54.840 0.030 0.000 0.747 1141 L CB -1.102 41.100 42.059 0.237 0.000 0.896 1141 L HN 0.288 nan 8.230 nan 0.000 0.432 1142 Y N 0.422 120.733 120.300 0.018 0.000 2.114 1142 Y HA -0.232 4.328 4.550 0.016 0.000 0.284 1142 Y C 2.400 178.229 175.900 -0.119 0.000 1.143 1142 Y CA 1.728 59.837 58.100 0.015 0.000 1.135 1142 Y CB -0.402 38.040 38.460 -0.031 0.000 0.980 1142 Y HN -0.173 nan 8.280 nan 0.000 0.499 1143 V N -0.172 119.498 119.914 -0.407 0.000 2.343 1143 V HA -0.301 3.827 4.120 0.014 0.000 0.247 1143 V C 2.083 177.921 176.094 -0.426 0.000 1.051 1143 V CA 2.166 64.162 62.300 -0.506 0.000 1.036 1143 V CB -1.164 30.415 31.823 -0.407 0.000 0.654 1143 V HN 0.593 nan 8.190 nan 0.000 0.451 1144 Y N 0.650 120.689 120.300 -0.435 0.000 2.070 1144 Y HA -0.296 4.256 4.550 0.005 0.000 0.280 1144 Y C 2.793 178.467 175.900 -0.376 0.000 1.148 1144 Y CA 2.311 60.181 58.100 -0.382 0.000 1.125 1144 Y CB -0.442 37.559 38.460 -0.765 0.000 0.975 1144 Y HN 0.331 nan 8.280 nan 0.000 0.492 1145 H N -0.828 118.128 119.070 -0.190 0.000 2.395 1145 H HA -0.076 4.484 4.556 0.008 0.000 0.299 1145 H C 2.528 177.744 175.328 -0.186 0.000 1.070 1145 H CA 1.549 57.496 56.048 -0.168 0.000 1.356 1145 H CB -0.592 29.101 29.762 -0.116 0.000 1.401 1145 H HN 0.494 nan 8.280 nan 0.000 0.524 1146 S N 0.332 115.903 115.700 -0.216 0.000 2.383 1146 S HA -0.106 4.372 4.470 0.014 0.000 0.227 1146 S C 2.150 176.518 174.600 -0.387 0.000 1.026 1146 S CA 0.801 58.809 58.200 -0.321 0.000 0.981 1146 S CB -0.138 62.647 63.200 -0.691 0.000 0.818 1146 S HN 0.103 nan 8.310 nan 0.000 0.472 1147 M N 1.495 120.730 119.600 -0.607 0.000 2.132 1147 M HA 0.092 4.580 4.480 0.014 0.000 0.263 1147 M C 2.480 178.402 176.300 -0.630 0.000 1.065 1147 M CA 1.325 56.137 55.300 -0.813 0.000 1.122 1147 M CB -1.150 30.453 32.600 -1.661 0.000 1.365 1147 M HN 0.451 nan 8.290 nan 0.000 0.411 1148 R N 0.357 120.530 120.500 -0.546 0.000 2.092 1148 R HA -0.160 4.188 4.340 0.014 0.000 0.231 1148 R C 1.513 177.827 176.300 0.024 0.000 1.119 1148 R CA 1.589 57.552 56.100 -0.228 0.000 0.970 1148 R CB -0.012 30.097 30.300 -0.319 0.000 0.864 1148 R HN 0.247 nan 8.270 nan 0.000 0.440 1149 D N 0.472 120.887 120.400 0.025 0.000 2.144 1149 D HA -0.164 4.484 4.640 0.014 0.000 0.199 1149 D C 1.716 177.998 176.300 -0.030 0.000 0.984 1149 D CA 0.785 54.837 54.000 0.088 0.000 0.834 1149 D CB -0.081 40.772 40.800 0.088 0.000 0.955 1149 D HN 0.171 nan 8.370 nan 0.000 0.465 1150 L N 0.550 121.716 121.223 -0.095 0.000 2.095 1150 L HA -0.006 4.342 4.340 0.014 0.000 0.204 1150 L C 1.911 178.738 176.870 -0.071 0.000 1.080 1150 L CA 1.563 56.341 54.840 -0.103 0.000 0.759 1150 L CB -0.051 41.919 42.059 -0.149 0.000 0.914 1150 L HN -0.164 nan 8.230 nan 0.000 0.439 1151 R N -0.842 119.618 120.500 -0.066 0.000 2.173 1151 R HA 0.273 4.621 4.340 0.014 0.000 0.208 1151 R C 1.638 177.966 176.300 0.046 0.000 1.035 1151 R CA 0.883 56.980 56.100 -0.005 0.000 1.004 1151 R CB -0.280 30.030 30.300 0.016 0.000 0.917 1151 R HN 0.557 nan 8.270 nan 0.000 0.462 1152 G N 0.327 109.179 108.800 0.088 0.000 2.345 1152 G HA2 -0.242 3.726 3.960 0.014 0.000 0.218 1152 G HA3 -0.242 3.726 3.960 0.014 0.000 0.218 1152 G C 0.079 175.143 174.900 0.272 0.000 1.058 1152 G CA 0.009 45.223 45.100 0.190 0.000 0.632 1152 G HN 0.710 nan 8.290 nan 0.000 0.508 1153 A N -0.909 122.010 122.820 0.165 0.000 2.547 1153 A HA 0.837 5.165 4.320 0.014 0.000 0.297 1153 A C -1.504 176.196 177.584 0.194 0.000 1.056 1153 A CA -0.044 52.076 52.037 0.139 0.000 0.688 1153 A CB 1.768 20.836 19.000 0.113 0.000 1.282 1153 A HN 1.715 nan 8.150 nan 0.000 0.400 1154 F N 1.806 121.723 119.950 -0.055 0.000 2.651 1154 F HA 0.423 4.955 4.527 0.009 0.000 0.329 1154 F C 0.228 176.047 175.800 0.032 0.000 1.186 1154 F CA -0.199 57.747 58.000 -0.089 0.000 1.046 1154 F CB 1.622 40.447 39.000 -0.292 0.000 1.296 1154 F HN 0.834 nan 8.300 nan 0.000 0.497 1155 V N 6.168 125.861 119.914 -0.368 0.000 5.562 1155 V HA -0.310 3.819 4.120 0.014 0.000 0.232 1155 V C 1.228 177.379 176.094 0.095 0.000 0.694 1155 V CA 1.387 63.618 62.300 -0.115 0.000 0.574 1155 V CB -1.311 30.408 31.823 -0.174 0.000 0.230 1155 V HN 0.877 nan 8.190 nan 0.000 0.568 1156 E N 0.144 120.384 120.200 0.067 0.000 2.204 1156 E HA -0.116 4.243 4.350 0.014 0.000 0.195 1156 E C 1.271 177.868 176.600 -0.005 0.000 0.990 1156 E CA 0.418 56.854 56.400 0.059 0.000 0.821 1156 E CB -0.186 29.536 29.700 0.037 0.000 0.750 1156 E HN 0.874 nan 8.360 nan 0.000 0.477 1157 N N 2.570 121.231 118.700 -0.065 0.000 2.427 1157 N HA -0.031 4.717 4.740 0.014 0.000 0.269 1157 N C -1.659 173.793 175.510 -0.097 0.000 1.235 1157 N CA -1.239 51.693 53.050 -0.197 0.000 0.934 1157 N CB 1.164 39.312 38.487 -0.565 0.000 1.121 1157 N HN -0.133 nan 8.380 nan 0.000 0.480 1158 P HA -0.040 nan 4.420 nan 0.000 0.221 1158 P C 0.895 178.209 177.300 0.022 0.000 1.150 1158 P CA 0.784 63.875 63.100 -0.014 0.000 0.800 1158 P CB 0.358 32.044 31.700 -0.023 0.000 0.787 1159 S N -0.660 115.035 115.700 -0.007 0.000 2.387 1159 S HA -0.052 4.427 4.470 0.014 0.000 0.226 1159 S C 1.642 176.406 174.600 0.274 0.000 1.026 1159 S CA 0.873 59.122 58.200 0.080 0.000 0.972 1159 S CB -0.804 62.418 63.200 0.037 0.000 0.814 1159 S HN 0.007 nan 8.310 nan 0.000 0.477 1160 F N 2.079 122.068 119.950 0.065 0.000 2.146 1160 F HA 0.072 4.610 4.527 0.018 0.000 0.298 1160 F C 2.147 178.033 175.800 0.143 0.000 1.096 1160 F CA 0.463 58.532 58.000 0.115 0.000 1.275 1160 F CB -0.935 38.124 39.000 0.098 0.000 1.008 1160 F HN 0.171 nan 8.300 nan 0.000 0.480 1161 K N -0.032 120.543 120.400 0.292 0.000 2.063 1161 K HA -0.200 4.128 4.320 0.014 0.000 0.208 1161 K C 2.278 178.974 176.600 0.160 0.000 1.048 1161 K CA 1.237 57.658 56.287 0.223 0.000 0.928 1161 K CB -0.261 32.316 32.500 0.129 0.000 0.713 1161 K HN 0.115 nan 8.250 nan 0.000 0.442 1162 R N 1.570 122.144 120.500 0.124 0.000 2.091 1162 R HA -0.197 4.151 4.340 0.014 0.000 0.238 1162 R C 2.085 178.438 176.300 0.088 0.000 1.136 1162 R CA 1.740 57.881 56.100 0.068 0.000 0.959 1162 R CB -0.048 30.288 30.300 0.059 0.000 0.856 1162 R HN 0.304 nan 8.270 nan 0.000 0.437 1163 Q N -0.077 119.825 119.800 0.170 0.000 2.119 1163 Q HA -0.124 4.224 4.340 0.014 0.000 0.201 1163 Q C 2.176 178.365 176.000 0.315 0.000 0.972 1163 Q CA 1.168 57.098 55.803 0.212 0.000 0.847 1163 Q CB 0.027 28.895 28.738 0.216 0.000 0.903 1163 Q HN 0.372 nan 8.270 nan 0.000 0.433 1164 I N 0.620 121.383 120.570 0.320 0.000 2.179 1164 I HA -0.256 3.923 4.170 0.014 0.000 0.242 1164 I C 2.256 178.430 176.117 0.095 0.000 1.088 1164 I CA 1.420 62.882 61.300 0.270 0.000 1.357 1164 I CB -0.771 37.390 38.000 0.269 0.000 1.051 1164 I HN 0.261 nan 8.210 nan 0.000 0.409 1165 I N 0.807 121.314 120.570 -0.106 0.000 2.226 1165 I HA -0.288 3.890 4.170 0.014 0.000 0.245 1165 I C 2.467 178.511 176.117 -0.121 0.000 1.100 1165 I CA 1.366 62.492 61.300 -0.290 0.000 1.374 1165 I CB -0.318 37.474 38.000 -0.346 0.000 1.057 1165 I HN 0.248 nan 8.210 nan 0.000 0.413 1166 E N 0.575 120.746 120.200 -0.049 0.000 2.058 1166 E HA -0.299 4.059 4.350 0.014 0.000 0.194 1166 E C 2.084 178.644 176.600 -0.066 0.000 0.997 1166 E CA 1.419 57.795 56.400 -0.040 0.000 0.801 1166 E CB -0.059 29.634 29.700 -0.013 0.000 0.746 1166 E HN 0.239 nan 8.360 nan 0.000 0.450 1167 K N 0.045 120.394 120.400 -0.085 0.000 2.031 1167 K HA -0.117 4.211 4.320 0.014 0.000 0.205 1167 K C 1.246 177.601 176.600 -0.409 0.000 1.049 1167 K CA 1.386 57.497 56.287 -0.292 0.000 0.939 1167 K CB -0.043 32.198 32.500 -0.432 0.000 0.717 1167 K HN 0.140 nan 8.250 nan 0.000 0.438 1168 Y N -1.295 119.001 120.300 -0.007 0.000 2.462 1168 Y HA 0.218 4.776 4.550 0.013 0.000 0.253 1168 Y C 1.519 177.408 175.900 -0.019 0.000 1.095 1168 Y CA -0.103 57.992 58.100 -0.007 0.000 1.283 1168 Y CB 0.855 39.316 38.460 0.002 0.000 1.138 1168 Y HN -0.155 nan 8.280 nan 0.000 0.522 1169 V N -0.963 118.977 119.914 0.042 0.000 2.854 1169 V HA 0.105 4.233 4.120 0.014 0.000 0.236 1169 V C 0.981 177.066 176.094 -0.016 0.000 1.157 1169 V CA 0.067 62.364 62.300 -0.003 0.000 1.187 1169 V CB 0.202 31.953 31.823 -0.120 0.000 0.949 1169 V HN -0.020 nan 8.190 nan 0.000 0.488 1170 I N 0.000 120.545 120.570 -0.041 0.000 2.984 1170 I HA 0.000 4.178 4.170 0.014 0.000 0.288 1170 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 1170 I CB 0.000 37.976 38.000 -0.040 0.000 1.214 1170 I HN 0.000 nan 8.210 nan 0.000 0.494