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 2f6u_1_A DATA FIRST_RESID 1001 DATA SEQUENCE MRWRKWRHIT KLDPDRTNTD EIIKAVADSG TDAVMISGTQ NVTYEKARTL DATA SEQUENCE IEKVSQYGLP IVVEPSDPSN VVYDVDYLFV PTVLNSADGD WITGKHAQWV DATA SEQUENCE RMHYENLQKF TEIIESEFIQ IEGYIVLNPD SAVARVTKAL CNIDKELAAS DATA SEQUENCE YALVGEKLFN LPIIYIEYSG TYGNPELVAE VKKVLDKARL FYGGGIDSRE DATA SEQUENCE KAREMLRYAD TIIVGNVIYE KGIDAFLETL P 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 1001 M HA 0.000 nan 4.480 nan 0.000 0.227 1001 M C 0.000 176.538 176.300 0.396 0.000 1.140 1001 M CA 0.000 55.609 55.300 0.515 0.000 0.988 1001 M CB 0.000 32.820 32.600 0.367 0.000 1.302 1002 R N 2.357 122.979 120.500 0.202 0.000 2.853 1002 R HA 0.055 4.396 4.340 0.002 0.000 0.238 1002 R C 1.330 177.394 176.300 -0.393 0.000 1.538 1002 R CA -0.042 56.022 56.100 -0.060 0.000 1.166 1002 R CB -0.256 30.017 30.300 -0.044 0.000 1.201 1002 R HN 0.500 nan 8.270 nan 0.000 0.606 1003 W N 2.871 123.718 121.300 -0.754 0.000 2.421 1003 W HA -0.162 4.499 4.660 0.003 0.000 0.270 1003 W C 0.360 176.351 176.519 -0.880 0.000 1.233 1003 W CA 0.382 56.654 57.345 -1.787 0.000 1.226 1003 W CB -0.262 28.076 29.460 -1.871 0.000 1.121 1003 W HN 0.311 nan 8.180 nan 0.000 0.579 1004 R N 1.118 120.858 120.500 -1.266 0.000 2.339 1004 R HA -0.007 4.334 4.340 0.002 0.000 0.199 1004 R C 1.718 177.800 176.300 -0.363 0.000 1.018 1004 R CA 0.760 56.302 56.100 -0.929 0.000 1.036 1004 R CB -0.076 29.624 30.300 -0.999 0.000 0.899 1004 R HN 0.222 nan 8.270 nan 0.000 0.473 1005 K N -0.868 119.382 120.400 -0.250 0.000 2.355 1005 K HA 0.047 4.368 4.320 0.002 0.000 0.198 1005 K C -0.334 176.379 176.600 0.188 0.000 1.039 1005 K CA -0.256 56.020 56.287 -0.019 0.000 1.075 1005 K CB 0.434 32.944 32.500 0.016 0.000 0.870 1005 K HN -0.011 nan 8.250 nan 0.000 0.540 1006 W N 1.707 123.049 121.300 0.069 0.000 2.193 1006 W HA 0.083 4.747 4.660 0.007 0.000 0.338 1006 W C 1.245 177.781 176.519 0.028 0.000 1.310 1006 W CA -0.415 56.973 57.345 0.072 0.000 1.243 1006 W CB 0.215 29.741 29.460 0.110 0.000 1.165 1006 W HN -0.022 nan 8.180 nan 0.000 0.566 1007 R N 0.371 121.016 120.500 0.242 0.000 2.342 1007 R HA 0.028 4.369 4.340 0.002 0.000 0.204 1007 R C -0.047 176.317 176.300 0.107 0.000 0.882 1007 R CA 0.321 56.500 56.100 0.132 0.000 1.041 1007 R CB 0.317 30.677 30.300 0.100 0.000 1.188 1007 R HN 0.426 nan 8.270 nan 0.000 0.598 1008 H N 0.214 119.266 119.070 -0.031 0.000 2.934 1008 H HA 0.430 4.987 4.556 0.001 0.000 0.340 1008 H C -1.260 173.993 175.328 -0.125 0.000 1.008 1008 H CA -0.454 55.548 56.048 -0.076 0.000 1.317 1008 H CB 1.071 30.787 29.762 -0.077 0.000 1.670 1008 H HN -0.093 nan 8.280 nan 0.000 0.516 1009 I N 4.093 124.514 120.570 -0.249 0.000 2.433 1009 I HA 0.156 4.327 4.170 0.002 0.000 0.292 1009 I C 0.089 176.102 176.117 -0.174 0.000 1.001 1009 I CA -0.598 60.586 61.300 -0.193 0.000 1.119 1009 I CB 2.144 40.025 38.000 -0.198 0.000 1.289 1009 I HN 0.464 nan 8.210 nan 0.000 0.438 1010 T N 5.788 120.321 114.554 -0.034 0.000 2.744 1010 T HA 0.207 4.558 4.350 0.002 0.000 0.291 1010 T C -0.161 174.510 174.700 -0.047 0.000 0.957 1010 T CA -0.520 61.596 62.100 0.026 0.000 1.002 1010 T CB 0.759 69.683 68.868 0.095 0.000 0.919 1010 T HN 0.421 nan 8.240 nan 0.000 0.468 1011 K N 4.840 125.221 120.400 -0.032 0.000 2.253 1011 K HA 0.466 4.787 4.320 0.002 0.000 0.277 1011 K C -0.957 175.641 176.600 -0.003 0.000 1.053 1011 K CA -0.552 55.733 56.287 -0.003 0.000 0.892 1011 K CB 0.412 32.941 32.500 0.049 0.000 1.102 1011 K HN 0.538 nan 8.250 nan 0.000 0.469 1012 L N 3.180 124.406 121.223 0.006 0.000 2.329 1012 L HA 0.299 4.639 4.340 0.002 0.000 0.279 1012 L C -0.304 176.621 176.870 0.091 0.000 1.014 1012 L CA -1.036 53.846 54.840 0.070 0.000 0.814 1012 L CB 1.654 43.719 42.059 0.010 0.000 1.257 1012 L HN 0.649 nan 8.230 nan 0.000 0.424 1013 D N 4.038 124.533 120.400 0.160 0.000 2.313 1013 D HA 0.231 4.872 4.640 0.002 0.000 0.239 1013 D C -1.874 174.398 176.300 -0.048 0.000 1.142 1013 D CA -1.984 52.025 54.000 0.015 0.000 0.847 1013 D CB 2.186 42.946 40.800 -0.067 0.000 1.082 1013 D HN 0.172 nan 8.370 nan 0.000 0.480 1014 P HA -0.058 nan 4.420 nan 0.000 0.219 1014 P C 0.343 177.599 177.300 -0.073 0.000 1.146 1014 P CA 0.730 63.797 63.100 -0.055 0.000 0.808 1014 P CB 0.406 32.076 31.700 -0.051 0.000 0.779 1015 D N -1.673 118.672 120.400 -0.093 0.000 2.349 1015 D HA 0.031 4.672 4.640 0.002 0.000 0.224 1015 D C 0.904 177.104 176.300 -0.167 0.000 1.029 1015 D CA 0.577 54.515 54.000 -0.104 0.000 0.879 1015 D CB 0.069 40.818 40.800 -0.085 0.000 0.906 1015 D HN 0.103 nan 8.370 nan 0.000 0.528 1016 R N -0.248 120.097 120.500 -0.259 0.000 2.700 1016 R HA 0.401 4.741 4.340 0.002 0.000 0.253 1016 R C -0.088 176.070 176.300 -0.237 0.000 1.091 1016 R CA -0.378 55.474 56.100 -0.414 0.000 1.104 1016 R CB 0.451 30.099 30.300 -1.087 0.000 1.202 1016 R HN -0.153 nan 8.270 nan 0.000 0.532 1017 T N 2.323 116.766 114.554 -0.185 0.000 2.739 1017 T HA 0.211 4.562 4.350 0.002 0.000 0.298 1017 T C 0.086 174.820 174.700 0.057 0.000 0.929 1017 T CA -0.344 61.730 62.100 -0.043 0.000 1.014 1017 T CB -0.111 68.746 68.868 -0.018 0.000 0.914 1017 T HN 0.162 nan 8.240 nan 0.000 0.509 1018 N N 3.912 122.643 118.700 0.051 0.000 2.801 1018 N HA 0.132 4.873 4.740 0.002 0.000 0.235 1018 N C 0.655 176.183 175.510 0.031 0.000 1.069 1018 N CA -0.233 52.863 53.050 0.077 0.000 0.946 1018 N CB 1.110 39.633 38.487 0.060 0.000 1.212 1018 N HN 0.672 nan 8.380 nan 0.000 0.509 1019 T N -1.527 113.043 114.554 0.027 0.000 2.795 1019 T HA 0.059 4.410 4.350 0.002 0.000 0.314 1019 T C 0.997 175.699 174.700 0.003 0.000 1.069 1019 T CA -0.250 61.858 62.100 0.013 0.000 1.071 1019 T CB 1.247 70.121 68.868 0.011 0.000 0.988 1019 T HN 0.175 nan 8.240 nan 0.000 0.543 1020 D N 0.984 121.393 120.400 0.015 0.000 2.182 1020 D HA -0.077 4.564 4.640 0.002 0.000 0.201 1020 D C 1.950 178.253 176.300 0.004 0.000 0.986 1020 D CA 1.257 55.275 54.000 0.030 0.000 0.847 1020 D CB -0.164 40.663 40.800 0.046 0.000 0.942 1020 D HN 0.717 nan 8.370 nan 0.000 0.467 1021 E N 0.413 120.609 120.200 -0.006 0.000 2.077 1021 E HA -0.066 4.285 4.350 0.002 0.000 0.193 1021 E C 2.286 178.849 176.600 -0.061 0.000 0.989 1021 E CA 0.355 56.742 56.400 -0.021 0.000 0.800 1021 E CB -0.173 29.520 29.700 -0.011 0.000 0.746 1021 E HN 0.332 nan 8.360 nan 0.000 0.452 1022 I N 0.403 120.929 120.570 -0.074 0.000 2.202 1022 I HA -0.235 3.936 4.170 0.002 0.000 0.242 1022 I C 1.809 177.810 176.117 -0.193 0.000 1.091 1022 I CA 0.632 61.849 61.300 -0.139 0.000 1.368 1022 I CB -0.209 37.712 38.000 -0.132 0.000 1.058 1022 I HN 0.133 nan 8.210 nan 0.000 0.410 1023 I N 1.004 121.476 120.570 -0.164 0.000 2.208 1023 I HA -0.288 3.883 4.170 0.002 0.000 0.245 1023 I C 2.532 178.387 176.117 -0.437 0.000 1.097 1023 I CA 1.611 62.766 61.300 -0.242 0.000 1.363 1023 I CB -1.294 36.630 38.000 -0.125 0.000 1.051 1023 I HN 0.241 nan 8.210 nan 0.000 0.413 1024 K N 1.873 122.068 120.400 -0.341 0.000 2.057 1024 K HA -0.072 4.249 4.320 0.002 0.000 0.207 1024 K C 2.127 178.573 176.600 -0.257 0.000 1.049 1024 K CA 1.812 57.876 56.287 -0.373 0.000 0.931 1024 K CB -0.451 32.001 32.500 -0.080 0.000 0.714 1024 K HN 0.206 nan 8.250 nan 0.000 0.440 1025 A N 0.214 122.940 122.820 -0.157 0.000 1.902 1025 A HA -0.094 4.227 4.320 0.002 0.000 0.217 1025 A C 2.341 179.893 177.584 -0.052 0.000 1.181 1025 A CA 1.844 53.837 52.037 -0.074 0.000 0.623 1025 A CB -0.782 18.200 19.000 -0.031 0.000 0.818 1025 A HN 0.143 nan 8.150 nan 0.000 0.443 1026 V N -0.189 119.635 119.914 -0.150 0.000 2.307 1026 V HA -0.233 3.888 4.120 0.002 0.000 0.245 1026 V C 3.062 179.088 176.094 -0.114 0.000 1.045 1026 V CA 1.884 64.119 62.300 -0.110 0.000 1.024 1026 V CB -1.217 30.443 31.823 -0.272 0.000 0.651 1026 V HN 0.613 nan 8.190 nan 0.000 0.449 1027 A N -0.189 122.469 122.820 -0.270 0.000 1.940 1027 A HA -0.235 4.086 4.320 0.002 0.000 0.219 1027 A C 1.756 179.275 177.584 -0.108 0.000 1.176 1027 A CA 2.109 53.993 52.037 -0.254 0.000 0.631 1027 A CB -0.448 18.175 19.000 -0.629 0.000 0.814 1027 A HN 0.565 nan 8.150 nan 0.000 0.446 1028 D N -0.869 119.475 120.400 -0.094 0.000 2.340 1028 D HA 0.049 4.690 4.640 0.002 0.000 0.217 1028 D C 1.907 178.186 176.300 -0.036 0.000 1.081 1028 D CA 0.875 54.852 54.000 -0.038 0.000 0.842 1028 D CB 0.118 40.904 40.800 -0.023 0.000 0.934 1028 D HN 0.568 nan 8.370 nan 0.000 0.511 1029 S N -0.559 115.123 115.700 -0.030 0.000 2.428 1029 S HA 0.103 4.574 4.470 0.002 0.000 0.230 1029 S C 1.870 176.397 174.600 -0.121 0.000 1.014 1029 S CA 0.947 59.117 58.200 -0.051 0.000 0.957 1029 S CB 0.106 63.326 63.200 0.033 0.000 0.784 1029 S HN 0.266 nan 8.310 nan 0.000 0.499 1030 G N 0.248 108.987 108.800 -0.102 0.000 2.179 1030 G HA2 -0.218 3.743 3.960 0.002 0.000 0.220 1030 G HA3 -0.218 3.743 3.960 0.002 0.000 0.220 1030 G C 0.196 175.005 174.900 -0.152 0.000 0.990 1030 G CA 0.161 45.190 45.100 -0.118 0.000 0.646 1030 G HN 0.800 nan 8.290 nan 0.000 0.517 1031 T N 0.340 114.800 114.554 -0.156 0.000 2.903 1031 T HA 0.355 4.706 4.350 0.002 0.000 0.314 1031 T C 1.334 175.965 174.700 -0.114 0.000 1.078 1031 T CA 0.830 62.870 62.100 -0.100 0.000 1.114 1031 T CB 0.371 69.302 68.868 0.105 0.000 0.987 1031 T HN 0.161 nan 8.240 nan 0.000 0.548 1032 D N 1.675 121.974 120.400 -0.169 0.000 2.289 1032 D HA 0.297 4.938 4.640 0.002 0.000 0.207 1032 D C 0.513 176.359 176.300 -0.756 0.000 0.966 1032 D CA 0.548 54.298 54.000 -0.417 0.000 0.868 1032 D CB 0.350 40.863 40.800 -0.479 0.000 0.943 1032 D HN 0.659 nan 8.370 nan 0.000 0.514 1033 A N -0.233 122.211 122.820 -0.627 0.000 2.586 1033 A HA 0.491 4.812 4.320 0.002 0.000 0.291 1033 A C -1.588 175.800 177.584 -0.326 0.000 1.062 1033 A CA -0.582 51.070 52.037 -0.642 0.000 0.666 1033 A CB 1.282 19.477 19.000 -1.342 0.000 1.281 1033 A HN -0.111 nan 8.150 nan 0.000 0.421 1034 V N 1.289 121.066 119.914 -0.228 0.000 2.495 1034 V HA 0.659 4.780 4.120 0.002 0.000 0.298 1034 V C -0.157 175.860 176.094 -0.127 0.000 1.031 1034 V CA -0.211 62.005 62.300 -0.140 0.000 0.871 1034 V CB 1.543 33.307 31.823 -0.100 0.000 0.988 1034 V HN 0.903 nan 8.190 nan 0.000 0.432 1035 M N 6.026 125.567 119.600 -0.097 0.000 2.167 1035 M HA 0.568 5.049 4.480 0.002 0.000 0.333 1035 M C -1.336 174.930 176.300 -0.056 0.000 1.030 1035 M CA -0.583 54.670 55.300 -0.079 0.000 0.963 1035 M CB 1.059 33.644 32.600 -0.025 0.000 1.589 1035 M HN 0.407 nan 8.290 nan 0.000 0.431 1036 I N 3.715 124.235 120.570 -0.083 0.000 2.301 1036 I HA 0.373 4.544 4.170 0.002 0.000 0.292 1036 I C -0.156 175.914 176.117 -0.078 0.000 1.046 1036 I CA 0.080 61.327 61.300 -0.088 0.000 1.282 1036 I CB 0.224 38.137 38.000 -0.145 0.000 1.409 1036 I HN 0.699 nan 8.210 nan 0.000 0.484 1037 S N 3.707 119.388 115.700 -0.031 0.000 2.535 1037 S HA 0.885 5.356 4.470 0.002 0.000 0.272 1037 S C -0.340 174.261 174.600 0.001 0.000 1.149 1037 S CA -0.098 58.096 58.200 -0.010 0.000 0.888 1037 S CB 1.877 65.101 63.200 0.040 0.000 1.110 1037 S HN 0.886 nan 8.310 nan 0.000 0.463 1038 G N 1.550 110.346 108.800 -0.007 0.000 2.933 1038 G HA2 0.673 4.634 3.960 0.002 0.000 0.203 1038 G HA3 0.673 4.634 3.960 0.002 0.000 0.203 1038 G C -0.149 174.745 174.900 -0.009 0.000 1.170 1038 G CA 0.281 45.376 45.100 -0.008 0.000 0.880 1038 G HN 1.144 nan 8.290 nan 0.000 0.573 1039 T N -1.940 112.608 114.554 -0.009 0.000 2.884 1039 T HA 0.379 4.730 4.350 0.002 0.000 0.277 1039 T C 0.963 175.671 174.700 0.014 0.000 0.976 1039 T CA -0.172 61.926 62.100 -0.004 0.000 0.956 1039 T CB 1.543 70.407 68.868 -0.007 0.000 1.113 1039 T HN 0.390 nan 8.240 nan 0.000 0.554 1040 Q N -0.217 119.602 119.800 0.032 0.000 2.437 1040 Q HA -0.018 4.323 4.340 0.002 0.000 0.210 1040 Q C 1.896 177.916 176.000 0.034 0.000 0.972 1040 Q CA 0.630 56.461 55.803 0.046 0.000 0.903 1040 Q CB -0.324 28.459 28.738 0.076 0.000 0.967 1040 Q HN 0.727 nan 8.270 nan 0.000 0.486 1041 N N 0.349 119.063 118.700 0.023 0.000 2.494 1041 N HA -0.025 4.716 4.740 0.002 0.000 0.182 1041 N C 0.175 175.696 175.510 0.019 0.000 1.076 1041 N CA -0.306 52.755 53.050 0.018 0.000 0.908 1041 N CB 0.548 39.039 38.487 0.007 0.000 0.967 1041 N HN -0.011 nan 8.380 nan 0.000 0.449 1042 V N 1.938 121.865 119.914 0.021 0.000 2.585 1042 V HA 0.062 4.183 4.120 0.002 0.000 0.296 1042 V C 0.395 176.524 176.094 0.058 0.000 1.035 1042 V CA 0.034 62.349 62.300 0.025 0.000 1.084 1042 V CB 0.946 32.778 31.823 0.015 0.000 0.953 1042 V HN 0.280 nan 8.190 nan 0.000 0.483 1043 T N 3.921 118.512 114.554 0.062 0.000 2.934 1043 T HA 0.278 4.629 4.350 0.002 0.000 0.283 1043 T C 0.643 175.434 174.700 0.153 0.000 1.005 1043 T CA 0.106 62.268 62.100 0.104 0.000 1.041 1043 T CB 0.995 69.910 68.868 0.079 0.000 1.042 1043 T HN 0.680 nan 8.240 nan 0.000 0.505 1044 Y N 0.940 121.306 120.300 0.110 0.000 2.165 1044 Y HA -0.111 4.440 4.550 0.001 0.000 0.286 1044 Y C 2.442 178.433 175.900 0.152 0.000 1.155 1044 Y CA 2.023 60.222 58.100 0.166 0.000 1.164 1044 Y CB -0.243 38.263 38.460 0.076 0.000 0.978 1044 Y HN 0.735 nan 8.280 nan 0.000 0.513 1045 E N 0.847 121.022 120.200 -0.043 0.000 2.077 1045 E HA -0.179 4.172 4.350 0.002 0.000 0.193 1045 E C 2.086 178.612 176.600 -0.123 0.000 0.989 1045 E CA 1.337 57.656 56.400 -0.136 0.000 0.800 1045 E CB -0.146 29.564 29.700 0.017 0.000 0.746 1045 E HN 0.546 nan 8.360 nan 0.000 0.452 1046 K N -0.050 120.318 120.400 -0.053 0.000 2.057 1046 K HA -0.082 4.239 4.320 0.002 0.000 0.207 1046 K C 2.109 178.669 176.600 -0.067 0.000 1.049 1046 K CA 1.107 57.366 56.287 -0.046 0.000 0.931 1046 K CB -0.108 32.377 32.500 -0.024 0.000 0.714 1046 K HN 0.050 nan 8.250 nan 0.000 0.440 1047 A N 1.566 124.344 122.820 -0.069 0.000 1.898 1047 A HA -0.175 4.146 4.320 0.002 0.000 0.216 1047 A C 2.117 179.638 177.584 -0.104 0.000 1.181 1047 A CA 1.316 53.299 52.037 -0.089 0.000 0.620 1047 A CB -0.458 18.504 19.000 -0.064 0.000 0.819 1047 A HN 0.215 nan 8.150 nan 0.000 0.442 1048 R N -0.774 119.616 120.500 -0.184 0.000 2.091 1048 R HA -0.134 4.207 4.340 0.002 0.000 0.238 1048 R C 2.102 178.348 176.300 -0.090 0.000 1.136 1048 R CA 2.078 58.063 56.100 -0.192 0.000 0.959 1048 R CB -0.543 29.454 30.300 -0.505 0.000 0.856 1048 R HN 0.505 nan 8.270 nan 0.000 0.437 1049 T N 1.482 115.983 114.554 -0.088 0.000 2.777 1049 T HA -0.132 4.219 4.350 0.002 0.000 0.266 1049 T C 1.589 176.275 174.700 -0.024 0.000 1.040 1049 T CA 1.074 63.149 62.100 -0.042 0.000 1.141 1049 T CB -0.177 68.668 68.868 -0.037 0.000 0.868 1049 T HN 0.130 nan 8.240 nan 0.000 0.444 1050 L N 1.116 122.318 121.223 -0.034 0.000 2.056 1050 L HA 0.115 4.456 4.340 0.002 0.000 0.207 1050 L C 2.088 178.951 176.870 -0.011 0.000 1.078 1050 L CA 1.395 56.222 54.840 -0.022 0.000 0.749 1050 L CB -0.703 41.334 42.059 -0.035 0.000 0.901 1050 L HN 0.267 nan 8.230 nan 0.000 0.433 1051 I N -0.471 120.087 120.570 -0.019 0.000 2.208 1051 I HA -0.308 3.863 4.170 0.002 0.000 0.245 1051 I C 2.342 178.477 176.117 0.031 0.000 1.097 1051 I CA 1.451 62.754 61.300 0.005 0.000 1.363 1051 I CB -0.378 37.636 38.000 0.023 0.000 1.051 1051 I HN 0.366 nan 8.210 nan 0.000 0.413 1052 E N 0.961 121.176 120.200 0.026 0.000 2.077 1052 E HA -0.231 4.120 4.350 0.002 0.000 0.193 1052 E C 2.103 178.727 176.600 0.040 0.000 0.989 1052 E CA 1.056 57.475 56.400 0.031 0.000 0.800 1052 E CB -0.102 29.610 29.700 0.021 0.000 0.746 1052 E HN 0.482 nan 8.360 nan 0.000 0.452 1053 K N 0.599 121.024 120.400 0.042 0.000 2.209 1053 K HA -0.112 4.209 4.320 0.002 0.000 0.204 1053 K C 2.215 178.897 176.600 0.135 0.000 1.048 1053 K CA 1.536 57.866 56.287 0.071 0.000 0.940 1053 K CB 0.031 32.563 32.500 0.054 0.000 0.729 1053 K HN 0.175 nan 8.250 nan 0.000 0.451 1054 V N -2.032 117.949 119.914 0.112 0.000 3.565 1054 V HA -0.004 4.117 4.120 0.002 0.000 0.260 1054 V C 2.084 178.270 176.094 0.154 0.000 1.231 1054 V CA 0.789 63.187 62.300 0.163 0.000 1.100 1054 V CB 0.272 32.132 31.823 0.061 0.000 0.807 1054 V HN 0.183 nan 8.190 nan 0.000 0.454 1055 S N 1.109 116.864 115.700 0.092 0.000 2.420 1055 S HA -0.301 4.170 4.470 0.002 0.000 0.237 1055 S C 1.770 176.401 174.600 0.051 0.000 1.023 1055 S CA 2.011 60.252 58.200 0.069 0.000 0.991 1055 S CB -0.657 62.576 63.200 0.054 0.000 0.792 1055 S HN 0.781 nan 8.310 nan 0.000 0.488 1056 Q N -1.180 118.630 119.800 0.017 0.000 2.319 1056 Q HA 0.260 4.601 4.340 0.002 0.000 0.209 1056 Q C 0.671 176.608 176.000 -0.105 0.000 0.884 1056 Q CA 0.088 55.852 55.803 -0.065 0.000 0.938 1056 Q CB -0.026 28.626 28.738 -0.142 0.000 1.098 1056 Q HN 0.715 nan 8.270 nan 0.000 0.517 1057 Y N -0.153 120.151 120.300 0.006 0.000 2.578 1057 Y HA 0.026 4.577 4.550 0.001 0.000 0.297 1057 Y C 1.694 177.597 175.900 0.006 0.000 1.176 1057 Y CA 0.727 58.829 58.100 0.002 0.000 1.315 1057 Y CB 0.524 38.980 38.460 -0.007 0.000 1.031 1057 Y HN 0.288 nan 8.280 nan 0.000 0.524 1058 G N 0.161 109.039 108.800 0.130 0.000 2.199 1058 G HA2 -0.295 3.666 3.960 0.002 0.000 0.254 1058 G HA3 -0.295 3.666 3.960 0.002 0.000 0.254 1058 G C 0.161 175.114 174.900 0.088 0.000 0.982 1058 G CA 0.017 45.175 45.100 0.096 0.000 0.632 1058 G HN 0.205 nan 8.290 nan 0.000 0.529 1059 L N 1.635 122.906 121.223 0.081 0.000 2.371 1059 L HA 0.397 4.738 4.340 0.002 0.000 0.272 1059 L C -1.680 175.209 176.870 0.033 0.000 1.124 1059 L CA -1.961 52.894 54.840 0.025 0.000 0.816 1059 L CB 0.871 42.913 42.059 -0.027 0.000 1.129 1059 L HN -0.096 nan 8.230 nan 0.000 0.448 1060 P HA 0.123 nan 4.420 nan 0.000 0.266 1060 P C -0.879 176.446 177.300 0.041 0.000 1.195 1060 P CA 0.336 63.513 63.100 0.129 0.000 0.768 1060 P CB 0.461 32.338 31.700 0.295 0.000 0.838 1061 I N 2.671 123.296 120.570 0.091 0.000 2.406 1061 I HA 0.319 4.490 4.170 0.002 0.000 0.290 1061 I C -0.379 175.755 176.117 0.029 0.000 0.999 1061 I CA -0.905 60.412 61.300 0.028 0.000 1.124 1061 I CB 1.812 39.833 38.000 0.035 0.000 1.289 1061 I HN -0.041 nan 8.210 nan 0.000 0.441 1062 V N 6.930 126.801 119.914 -0.071 0.000 2.555 1062 V HA 0.451 4.572 4.120 0.002 0.000 0.302 1062 V C -0.101 175.881 176.094 -0.188 0.000 1.038 1062 V CA -0.737 61.443 62.300 -0.200 0.000 0.887 1062 V CB 2.357 33.904 31.823 -0.460 0.000 0.991 1062 V HN 0.390 nan 8.190 nan 0.000 0.434 1063 V N 3.564 123.365 119.914 -0.187 0.000 2.459 1063 V HA 0.453 4.574 4.120 0.002 0.000 0.295 1063 V C -0.057 175.969 176.094 -0.113 0.000 1.029 1063 V CA -0.463 61.722 62.300 -0.191 0.000 0.874 1063 V CB 1.769 33.417 31.823 -0.291 0.000 0.985 1063 V HN 0.967 nan 8.190 nan 0.000 0.438 1064 E N 6.851 127.009 120.200 -0.070 0.000 2.346 1064 E HA 0.366 4.717 4.350 0.002 0.000 0.239 1064 E C -2.542 174.042 176.600 -0.026 0.000 0.943 1064 E CA -1.930 54.479 56.400 0.015 0.000 0.751 1064 E CB 1.673 31.437 29.700 0.106 0.000 1.241 1064 E HN 0.489 nan 8.360 nan 0.000 0.423 1065 P HA -0.021 nan 4.420 nan 0.000 0.268 1065 P C 0.205 177.467 177.300 -0.064 0.000 1.205 1065 P CA 0.084 63.158 63.100 -0.044 0.000 0.771 1065 P CB 1.373 33.030 31.700 -0.071 0.000 0.858 1066 S N -0.255 115.426 115.700 -0.030 0.000 2.524 1066 S HA 0.217 4.688 4.470 0.002 0.000 0.215 1066 S C 0.196 174.789 174.600 -0.011 0.000 0.986 1066 S CA -0.119 58.076 58.200 -0.008 0.000 0.911 1066 S CB 0.046 63.255 63.200 0.015 0.000 0.805 1066 S HN 0.394 nan 8.310 nan 0.000 0.501 1067 D N 1.032 121.396 120.400 -0.059 0.000 2.609 1067 D HA 0.498 5.139 4.640 0.002 0.000 0.239 1067 D C -3.164 173.065 176.300 -0.118 0.000 1.229 1067 D CA -1.376 52.564 54.000 -0.101 0.000 0.808 1067 D CB 1.663 42.437 40.800 -0.045 0.000 1.448 1067 D HN -0.113 nan 8.370 nan 0.000 0.433 1068 P HA 0.340 nan 4.420 nan 0.000 0.268 1068 P C -1.036 176.312 177.300 0.079 0.000 1.204 1068 P CA -0.051 63.026 63.100 -0.039 0.000 0.768 1068 P CB 0.730 32.441 31.700 0.018 0.000 0.842 1069 S N 1.186 117.019 115.700 0.223 0.000 2.565 1069 S HA 0.309 4.780 4.470 0.002 0.000 0.269 1069 S C -0.063 174.733 174.600 0.328 0.000 1.153 1069 S CA -0.721 57.602 58.200 0.204 0.000 0.835 1069 S CB 0.605 63.898 63.200 0.154 0.000 1.122 1069 S HN 0.599 nan 8.310 nan 0.000 0.462 1070 N N 0.935 119.692 118.700 0.095 0.000 2.203 1070 N HA 0.168 4.909 4.740 0.002 0.000 0.207 1070 N C 0.617 176.128 175.510 0.001 0.000 1.130 1070 N CA -0.210 52.828 53.050 -0.020 0.000 0.861 1070 N CB 0.335 38.620 38.487 -0.338 0.000 1.005 1070 N HN 0.434 nan 8.380 nan 0.000 0.507 1071 V N -0.757 119.123 119.914 -0.056 0.000 3.096 1071 V HA 0.288 4.409 4.120 0.002 0.000 0.306 1071 V C 0.490 176.488 176.094 -0.161 0.000 1.088 1071 V CA -0.713 61.430 62.300 -0.262 0.000 1.129 1071 V CB 1.470 32.988 31.823 -0.508 0.000 1.014 1071 V HN -0.019 nan 8.190 nan 0.000 0.486 1072 V N 4.946 124.736 119.914 -0.206 0.000 2.495 1072 V HA 0.609 4.730 4.120 0.002 0.000 0.298 1072 V C -1.050 175.006 176.094 -0.063 0.000 1.031 1072 V CA -0.570 61.710 62.300 -0.034 0.000 0.871 1072 V CB 1.415 33.257 31.823 0.031 0.000 0.988 1072 V HN 0.859 nan 8.190 nan 0.000 0.432 1073 Y N 3.530 124.007 120.300 0.295 0.000 2.360 1073 Y HA 0.423 4.974 4.550 0.001 0.000 0.337 1073 Y C 0.357 176.394 175.900 0.228 0.000 1.039 1073 Y CA -0.581 57.681 58.100 0.270 0.000 1.109 1073 Y CB 1.667 40.276 38.460 0.249 0.000 1.201 1073 Y HN 0.630 nan 8.280 nan 0.000 0.458 1074 D N 3.759 124.357 120.400 0.331 0.000 2.558 1074 D HA 0.252 4.893 4.640 0.002 0.000 0.221 1074 D C -0.719 175.714 176.300 0.222 0.000 1.143 1074 D CA 0.149 54.280 54.000 0.220 0.000 1.010 1074 D CB -0.318 40.573 40.800 0.152 0.000 1.068 1074 D HN 0.370 nan 8.370 nan 0.000 0.511 1075 V N -0.658 119.430 119.914 0.290 0.000 3.119 1075 V HA 0.531 4.652 4.120 0.002 0.000 0.311 1075 V C 0.691 176.953 176.094 0.280 0.000 1.259 1075 V CA -0.650 61.792 62.300 0.236 0.000 1.067 1075 V CB 1.960 33.896 31.823 0.188 0.000 1.123 1075 V HN -0.025 nan 8.190 nan 0.000 0.463 1076 D N -1.241 119.247 120.400 0.146 0.000 2.301 1076 D HA 0.183 4.824 4.640 0.002 0.000 0.206 1076 D C -0.600 175.496 176.300 -0.340 0.000 0.979 1076 D CA 1.682 55.679 54.000 -0.004 0.000 0.874 1076 D CB 0.476 41.271 40.800 -0.008 0.000 0.968 1076 D HN 0.587 nan 8.370 nan 0.000 0.510 1077 Y N -0.597 119.617 120.300 -0.143 0.000 2.571 1077 Y HA 0.399 4.949 4.550 -0.000 0.000 0.341 1077 Y C -1.004 174.501 175.900 -0.658 0.000 1.076 1077 Y CA -1.106 56.670 58.100 -0.539 0.000 1.029 1077 Y CB 1.827 40.065 38.460 -0.371 0.000 1.308 1077 Y HN -0.296 nan 8.280 nan 0.000 0.461 1078 L N 3.216 124.115 121.223 -0.540 0.000 2.342 1078 L HA 0.625 4.966 4.340 0.002 0.000 0.276 1078 L C -2.009 174.941 176.870 0.133 0.000 0.997 1078 L CA -0.526 54.190 54.840 -0.206 0.000 0.838 1078 L CB 0.183 42.160 42.059 -0.135 0.000 1.224 1078 L HN 0.350 nan 8.230 nan 0.000 0.416 1079 F N 5.161 125.052 119.950 -0.099 0.000 2.404 1079 F HA 0.485 5.014 4.527 0.003 0.000 0.354 1079 F C 0.070 175.835 175.800 -0.059 0.000 1.122 1079 F CA -0.971 56.978 58.000 -0.084 0.000 1.080 1079 F CB 1.689 40.681 39.000 -0.013 0.000 1.131 1079 F HN 0.067 nan 8.300 nan 0.000 0.471 1080 V N 6.484 126.448 119.914 0.083 0.000 2.357 1080 V HA 0.348 4.469 4.120 0.002 0.000 0.284 1080 V C -2.251 173.873 176.094 0.050 0.000 1.018 1080 V CA -2.105 60.179 62.300 -0.027 0.000 0.841 1080 V CB 1.574 33.297 31.823 -0.167 0.000 0.991 1080 V HN 0.486 nan 8.190 nan 0.000 0.437 1081 P HA 0.362 nan 4.420 nan 0.000 0.275 1081 P C -0.481 176.932 177.300 0.189 0.000 1.228 1081 P CA -0.012 63.119 63.100 0.051 0.000 0.786 1081 P CB 0.635 32.138 31.700 -0.328 0.000 0.927 1082 T N 1.200 115.869 114.554 0.192 0.000 2.937 1082 T HA 0.263 4.614 4.350 0.002 0.000 0.297 1082 T C -0.462 174.337 174.700 0.165 0.000 0.991 1082 T CA -0.456 61.756 62.100 0.187 0.000 0.990 1082 T CB 0.787 69.686 68.868 0.053 0.000 0.991 1082 T HN -0.053 nan 8.240 nan 0.000 0.440 1083 V N 5.448 125.462 119.914 0.167 0.000 2.299 1083 V HA 0.148 4.269 4.120 0.002 0.000 0.255 1083 V C 1.674 177.821 176.094 0.088 0.000 1.100 1083 V CA -0.150 62.207 62.300 0.096 0.000 0.938 1083 V CB -0.405 31.425 31.823 0.012 0.000 1.139 1083 V HN 0.880 nan 8.190 nan 0.000 0.490 1084 L N 3.179 124.451 121.223 0.081 0.000 2.081 1084 L HA -0.156 4.185 4.340 0.002 0.000 0.212 1084 L C 1.995 178.847 176.870 -0.029 0.000 1.080 1084 L CA 1.530 56.426 54.840 0.094 0.000 0.754 1084 L CB -0.278 41.851 42.059 0.117 0.000 0.893 1084 L HN 0.880 nan 8.230 nan 0.000 0.433 1085 N N -0.992 117.534 118.700 -0.290 0.000 2.376 1085 N HA -0.015 4.726 4.740 0.002 0.000 0.249 1085 N C 0.079 175.464 175.510 -0.208 0.000 1.140 1085 N CA -0.079 52.654 53.050 -0.528 0.000 0.870 1085 N CB 0.353 38.304 38.487 -0.894 0.000 1.124 1085 N HN -0.011 nan 8.380 nan 0.000 0.505 1086 S N -0.387 115.276 115.700 -0.062 0.000 2.565 1086 S HA 0.530 5.001 4.470 0.002 0.000 0.274 1086 S C 1.116 175.746 174.600 0.050 0.000 1.309 1086 S CA -0.240 57.953 58.200 -0.013 0.000 1.043 1086 S CB 0.970 64.218 63.200 0.081 0.000 0.939 1086 S HN 0.421 nan 8.310 nan 0.000 0.504 1087 A N 3.180 126.024 122.820 0.040 0.000 2.167 1087 A HA 0.148 4.469 4.320 0.002 0.000 0.214 1087 A C 0.700 178.344 177.584 0.101 0.000 1.151 1087 A CA 0.385 52.461 52.037 0.065 0.000 0.735 1087 A CB -0.151 18.874 19.000 0.041 0.000 0.802 1087 A HN 0.787 nan 8.150 nan 0.000 0.467 1088 D N -0.671 119.819 120.400 0.149 0.000 2.349 1088 D HA 0.412 5.053 4.640 0.002 0.000 0.232 1088 D C 1.308 177.730 176.300 0.203 0.000 1.071 1088 D CA 0.288 54.403 54.000 0.192 0.000 0.832 1088 D CB 1.424 42.406 40.800 0.303 0.000 1.086 1088 D HN 0.031 nan 8.370 nan 0.000 0.504 1089 G N 3.335 112.215 108.800 0.133 0.000 2.479 1089 G HA2 -0.290 3.671 3.960 0.002 0.000 0.220 1089 G HA3 -0.290 3.671 3.960 0.002 0.000 0.220 1089 G C 1.223 176.178 174.900 0.092 0.000 1.115 1089 G CA 0.448 45.616 45.100 0.114 0.000 0.757 1089 G HN 0.520 nan 8.290 nan 0.000 0.560 1090 D N -0.362 120.063 120.400 0.040 0.000 2.178 1090 D HA -0.101 4.540 4.640 0.002 0.000 0.201 1090 D C 1.713 177.899 176.300 -0.190 0.000 0.980 1090 D CA 0.678 54.609 54.000 -0.115 0.000 0.842 1090 D CB -0.190 40.463 40.800 -0.246 0.000 0.948 1090 D HN 0.561 nan 8.370 nan 0.000 0.472 1091 W N -0.307 121.040 121.300 0.077 0.000 3.256 1091 W HA 0.320 4.980 4.660 0.001 0.000 0.269 1091 W C 1.680 178.301 176.519 0.170 0.000 1.310 1091 W CA -0.226 57.175 57.345 0.092 0.000 1.673 1091 W CB 0.177 29.645 29.460 0.014 0.000 1.115 1091 W HN 0.016 nan 8.180 nan 0.000 0.686 1092 I N -1.251 119.483 120.570 0.273 0.000 3.194 1092 I HA -0.015 4.156 4.170 0.002 0.000 0.271 1092 I C 2.204 178.243 176.117 -0.131 0.000 1.150 1092 I CA 1.535 62.902 61.300 0.111 0.000 1.440 1092 I CB -0.296 37.789 38.000 0.141 0.000 1.276 1092 I HN -0.123 nan 8.210 nan 0.000 0.457 1093 T N -3.124 111.457 114.554 0.046 0.000 3.010 1093 T HA 0.231 4.582 4.350 0.002 0.000 0.253 1093 T C 1.787 176.621 174.700 0.224 0.000 0.939 1093 T CA 0.541 62.676 62.100 0.058 0.000 0.910 1093 T CB -0.031 68.835 68.868 -0.005 0.000 1.226 1093 T HN 0.214 nan 8.240 nan 0.000 0.508 1094 G N 2.404 111.291 108.800 0.143 0.000 2.480 1094 G HA2 -0.156 3.805 3.960 0.002 0.000 0.216 1094 G HA3 -0.156 3.805 3.960 0.002 0.000 0.216 1094 G C 1.559 176.471 174.900 0.021 0.000 1.200 1094 G CA 0.875 46.005 45.100 0.050 0.000 0.782 1094 G HN 0.527 nan 8.290 nan 0.000 0.554 1095 K N -0.259 120.090 120.400 -0.085 0.000 2.147 1095 K HA -0.100 4.221 4.320 0.002 0.000 0.205 1095 K C 2.261 178.771 176.600 -0.152 0.000 1.049 1095 K CA 1.361 57.509 56.287 -0.232 0.000 0.936 1095 K CB -0.202 32.004 32.500 -0.489 0.000 0.722 1095 K HN 0.482 nan 8.250 nan 0.000 0.446 1096 H N -0.070 119.047 119.070 0.078 0.000 2.389 1096 H HA 0.009 4.566 4.556 0.002 0.000 0.299 1096 H C 1.971 177.466 175.328 0.279 0.000 1.081 1096 H CA 1.264 57.464 56.048 0.253 0.000 1.345 1096 H CB -0.242 29.641 29.762 0.203 0.000 1.393 1096 H HN 0.230 nan 8.280 nan 0.000 0.520 1097 A N 0.972 123.946 122.820 0.256 0.000 1.930 1097 A HA -0.207 4.114 4.320 0.002 0.000 0.217 1097 A C 2.129 179.789 177.584 0.126 0.000 1.175 1097 A CA 1.494 53.629 52.037 0.164 0.000 0.627 1097 A CB -0.390 18.669 19.000 0.098 0.000 0.815 1097 A HN 0.474 nan 8.150 nan 0.000 0.443 1098 Q N -1.929 117.932 119.800 0.102 0.000 2.084 1098 Q HA -0.231 4.110 4.340 0.002 0.000 0.202 1098 Q C 1.918 178.007 176.000 0.148 0.000 0.978 1098 Q CA 1.624 57.468 55.803 0.068 0.000 0.844 1098 Q CB -0.317 28.429 28.738 0.014 0.000 0.898 1098 Q HN 0.882 nan 8.270 nan 0.000 0.426 1099 W N 1.066 122.368 121.300 0.003 0.000 2.355 1099 W HA -0.188 4.472 4.660 -0.000 0.000 0.309 1099 W C 1.842 178.398 176.519 0.062 0.000 1.206 1099 W CA 1.239 58.625 57.345 0.067 0.000 1.284 1099 W CB -0.510 29.007 29.460 0.095 0.000 1.145 1099 W HN -0.147 nan 8.180 nan 0.000 0.502 1100 V N 1.368 121.285 119.914 0.004 0.000 2.295 1100 V HA -0.289 3.832 4.120 0.002 0.000 0.246 1100 V C 2.481 178.459 176.094 -0.194 0.000 1.049 1100 V CA 2.377 64.497 62.300 -0.300 0.000 1.024 1100 V CB -1.097 30.738 31.823 0.020 0.000 0.648 1100 V HN 0.087 nan 8.190 nan 0.000 0.447 1101 R N 0.311 120.802 120.500 -0.015 0.000 2.127 1101 R HA -0.112 4.229 4.340 0.002 0.000 0.238 1101 R C 2.026 178.299 176.300 -0.045 0.000 1.134 1101 R CA 1.796 57.900 56.100 0.007 0.000 0.975 1101 R CB -0.622 29.653 30.300 -0.042 0.000 0.865 1101 R HN 0.505 nan 8.270 nan 0.000 0.447 1102 M N -1.067 118.480 119.600 -0.089 0.000 2.549 1102 M HA -0.074 4.406 4.480 0.002 0.000 0.260 1102 M C 0.527 176.572 176.300 -0.425 0.000 1.076 1102 M CA 1.285 56.465 55.300 -0.201 0.000 1.090 1102 M CB 0.053 32.551 32.600 -0.170 0.000 1.418 1102 M HN 0.201 nan 8.290 nan 0.000 0.486 1103 H N -2.880 115.954 119.070 -0.393 0.000 2.528 1103 H HA 0.106 4.664 4.556 0.003 0.000 0.282 1103 H C 0.846 175.998 175.328 -0.294 0.000 1.097 1103 H CA -0.167 55.608 56.048 -0.455 0.000 1.121 1103 H CB -0.005 29.148 29.762 -1.015 0.000 1.590 1103 H HN 0.197 nan 8.280 nan 0.000 0.553 1104 Y N 1.730 121.909 120.300 -0.201 0.000 2.315 1104 Y HA -0.192 4.359 4.550 0.002 0.000 0.288 1104 Y C 1.767 177.615 175.900 -0.088 0.000 1.154 1104 Y CA 1.290 59.312 58.100 -0.129 0.000 1.229 1104 Y CB 0.353 38.749 38.460 -0.107 0.000 0.980 1104 Y HN 0.222 nan 8.280 nan 0.000 0.540 1105 E N -0.498 119.709 120.200 0.012 0.000 2.268 1105 E HA -0.145 4.206 4.350 0.002 0.000 0.195 1105 E C 0.262 176.831 176.600 -0.052 0.000 0.995 1105 E CA 0.833 57.224 56.400 -0.014 0.000 0.836 1105 E CB -0.164 29.522 29.700 -0.022 0.000 0.763 1105 E HN 0.274 nan 8.360 nan 0.000 0.491 1106 N N -0.037 118.625 118.700 -0.063 0.000 2.697 1106 N HA 0.102 4.843 4.740 0.002 0.000 0.253 1106 N C 0.344 175.840 175.510 -0.023 0.000 1.604 1106 N CA -0.015 53.011 53.050 -0.041 0.000 0.772 1106 N CB -0.001 38.484 38.487 -0.004 0.000 1.267 1106 N HN -0.059 nan 8.380 nan 0.000 0.510 1107 L N 0.198 121.365 121.223 -0.094 0.000 2.201 1107 L HA -0.082 4.259 4.340 0.002 0.000 0.212 1107 L C 2.277 179.157 176.870 0.017 0.000 1.105 1107 L CA 1.020 55.830 54.840 -0.049 0.000 0.775 1107 L CB 0.025 41.970 42.059 -0.191 0.000 0.913 1107 L HN 0.509 nan 8.230 nan 0.000 0.440 1108 Q N 0.757 120.545 119.800 -0.019 0.000 2.079 1108 Q HA -0.257 4.084 4.340 0.002 0.000 0.200 1108 Q C 2.276 178.278 176.000 0.003 0.000 0.974 1108 Q CA 1.686 57.481 55.803 -0.014 0.000 0.840 1108 Q CB 0.073 28.796 28.738 -0.024 0.000 0.898 1108 Q HN 0.339 nan 8.270 nan 0.000 0.430 1109 K N -0.501 119.913 120.400 0.023 0.000 2.025 1109 K HA -0.176 4.145 4.320 0.002 0.000 0.207 1109 K C 1.932 178.560 176.600 0.045 0.000 1.049 1109 K CA 1.258 57.562 56.287 0.027 0.000 0.933 1109 K CB -0.333 32.190 32.500 0.039 0.000 0.714 1109 K HN 0.239 nan 8.250 nan 0.000 0.438 1110 F N 2.103 121.993 119.950 -0.100 0.000 2.095 1110 F HA -0.205 4.324 4.527 0.004 0.000 0.298 1110 F C 2.045 177.745 175.800 -0.166 0.000 1.104 1110 F CA 2.061 59.952 58.000 -0.182 0.000 1.232 1110 F CB -0.687 38.161 39.000 -0.253 0.000 0.987 1110 F HN 0.020 nan 8.300 nan 0.000 0.475 1111 T N -0.243 114.243 114.554 -0.114 0.000 2.746 1111 T HA -0.238 4.113 4.350 0.002 0.000 0.267 1111 T C 1.847 176.453 174.700 -0.157 0.000 1.039 1111 T CA 1.572 63.562 62.100 -0.182 0.000 1.142 1111 T CB -0.406 68.424 68.868 -0.062 0.000 0.866 1111 T HN 0.458 nan 8.240 nan 0.000 0.444 1112 E N 0.543 120.687 120.200 -0.094 0.000 2.085 1112 E HA -0.122 4.229 4.350 0.002 0.000 0.194 1112 E C 2.088 178.648 176.600 -0.066 0.000 0.994 1112 E CA 1.034 57.398 56.400 -0.061 0.000 0.801 1112 E CB -0.199 29.478 29.700 -0.038 0.000 0.743 1112 E HN 0.504 nan 8.360 nan 0.000 0.453 1113 I N 0.678 121.184 120.570 -0.107 0.000 2.286 1113 I HA -0.241 3.930 4.170 0.002 0.000 0.245 1113 I C 2.408 178.500 176.117 -0.042 0.000 1.104 1113 I CA 0.750 62.012 61.300 -0.065 0.000 1.397 1113 I CB -0.178 37.772 38.000 -0.083 0.000 1.072 1113 I HN 0.198 nan 8.210 nan 0.000 0.417 1114 I N 0.777 121.201 120.570 -0.244 0.000 2.226 1114 I HA -0.276 3.895 4.170 0.002 0.000 0.245 1114 I C 2.217 178.303 176.117 -0.053 0.000 1.100 1114 I CA 1.588 62.766 61.300 -0.204 0.000 1.374 1114 I CB -0.351 37.384 38.000 -0.441 0.000 1.057 1114 I HN 0.282 nan 8.210 nan 0.000 0.413 1115 E N 0.477 120.643 120.200 -0.056 0.000 2.347 1115 E HA -0.081 4.270 4.350 0.002 0.000 0.196 1115 E C 1.113 177.742 176.600 0.049 0.000 1.008 1115 E CA 0.460 56.858 56.400 -0.002 0.000 0.852 1115 E CB 0.041 29.732 29.700 -0.014 0.000 0.783 1115 E HN 0.498 nan 8.360 nan 0.000 0.505 1116 S N 0.394 116.139 115.700 0.074 0.000 2.655 1116 S HA 0.106 4.577 4.470 0.002 0.000 0.265 1116 S C 1.021 175.740 174.600 0.199 0.000 1.240 1116 S CA -0.723 57.554 58.200 0.127 0.000 0.986 1116 S CB 1.272 64.552 63.200 0.132 0.000 0.985 1116 S HN -0.078 nan 8.310 nan 0.000 0.562 1117 E N -0.181 120.168 120.200 0.249 0.000 2.418 1117 E HA -0.025 4.326 4.350 0.002 0.000 0.197 1117 E C 1.239 178.112 176.600 0.454 0.000 1.026 1117 E CA 0.256 56.869 56.400 0.356 0.000 0.862 1117 E CB -0.356 29.589 29.700 0.409 0.000 0.799 1117 E HN 0.773 nan 8.360 nan 0.000 0.518 1118 F N 1.124 121.203 119.950 0.214 0.000 2.126 1118 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 1118 F C 1.037 177.028 175.800 0.317 0.000 1.096 1118 F CA 1.052 59.167 58.000 0.191 0.000 1.255 1118 F CB 0.231 39.285 39.000 0.090 0.000 0.997 1118 F HN -0.190 nan 8.300 nan 0.000 0.479 1119 I N 1.788 122.504 120.570 0.243 0.000 2.359 1119 I HA 0.232 4.403 4.170 0.002 0.000 0.294 1119 I C -0.764 175.407 176.117 0.089 0.000 0.987 1119 I CA -0.719 60.671 61.300 0.150 0.000 1.225 1119 I CB 1.277 39.421 38.000 0.240 0.000 1.366 1119 I HN -0.015 nan 8.210 nan 0.000 0.466 1120 Q N 6.383 126.172 119.800 -0.018 0.000 2.323 1120 Q HA 0.503 4.844 4.340 0.002 0.000 0.271 1120 Q C -0.927 174.934 176.000 -0.231 0.000 1.048 1120 Q CA -0.801 54.837 55.803 -0.275 0.000 0.792 1120 Q CB 3.223 31.412 28.738 -0.915 0.000 1.280 1120 Q HN 0.428 nan 8.270 nan 0.000 0.441 1121 I N 1.830 122.312 120.570 -0.148 0.000 2.342 1121 I HA 0.248 4.419 4.170 0.002 0.000 0.291 1121 I C 0.419 176.459 176.117 -0.129 0.000 1.010 1121 I CA -0.294 60.968 61.300 -0.064 0.000 1.308 1121 I CB 0.761 38.774 38.000 0.021 0.000 1.400 1121 I HN 0.478 nan 8.210 nan 0.000 0.488 1122 E N 4.340 124.508 120.200 -0.053 0.000 2.134 1122 E HA 0.426 4.777 4.350 0.002 0.000 0.278 1122 E C 0.356 177.024 176.600 0.114 0.000 0.959 1122 E CA -0.489 55.894 56.400 -0.029 0.000 0.783 1122 E CB 1.601 31.379 29.700 0.130 0.000 1.095 1122 E HN 0.781 nan 8.360 nan 0.000 0.399 1123 G N 3.443 112.273 108.800 0.050 0.000 2.639 1123 G HA2 0.109 4.070 3.960 0.002 0.000 0.312 1123 G HA3 0.109 4.070 3.960 0.002 0.000 0.312 1123 G C -0.696 174.275 174.900 0.118 0.000 0.911 1123 G CA -0.186 44.977 45.100 0.105 0.000 1.410 1123 G HN 0.383 nan 8.290 nan 0.000 0.469 1124 Y N 1.402 121.689 120.300 -0.022 0.000 2.411 1124 Y HA 0.345 4.896 4.550 0.001 0.000 0.333 1124 Y C 0.885 176.730 175.900 -0.092 0.000 1.186 1124 Y CA -0.014 58.040 58.100 -0.077 0.000 1.381 1124 Y CB 1.163 39.520 38.460 -0.171 0.000 1.273 1124 Y HN 0.325 nan 8.280 nan 0.000 0.546 1125 I N 4.236 124.801 120.570 -0.010 0.000 2.466 1125 I HA 0.211 4.382 4.170 0.002 0.000 0.279 1125 I C -1.177 174.851 176.117 -0.148 0.000 1.033 1125 I CA -0.704 60.533 61.300 -0.106 0.000 1.123 1125 I CB 1.130 39.072 38.000 -0.097 0.000 1.237 1125 I HN 0.165 nan 8.210 nan 0.000 0.460 1126 V N 7.445 127.259 119.914 -0.167 0.000 2.406 1126 V HA 0.253 4.374 4.120 0.002 0.000 0.272 1126 V C 0.747 176.665 176.094 -0.293 0.000 1.043 1126 V CA 0.055 62.234 62.300 -0.202 0.000 0.915 1126 V CB 1.488 33.205 31.823 -0.177 0.000 0.988 1126 V HN 0.652 nan 8.190 nan 0.000 0.466 1127 L N 3.352 124.310 121.223 -0.442 0.000 2.966 1127 L HA 0.350 4.691 4.340 0.002 0.000 0.262 1127 L C 0.675 177.324 176.870 -0.367 0.000 1.165 1127 L CA -0.012 54.511 54.840 -0.528 0.000 0.978 1127 L CB 0.311 41.809 42.059 -0.936 0.000 1.337 1127 L HN 0.581 nan 8.230 nan 0.000 0.563 1128 N N 2.137 120.703 118.700 -0.224 0.000 2.500 1128 N HA 0.168 4.909 4.740 0.002 0.000 0.236 1128 N C -1.572 173.915 175.510 -0.039 0.000 1.022 1128 N CA -2.196 50.846 53.050 -0.014 0.000 0.935 1128 N CB 1.319 39.853 38.487 0.079 0.000 1.147 1128 N HN -0.108 nan 8.380 nan 0.000 0.512 1129 P HA -0.066 nan 4.420 nan 0.000 0.222 1129 P C -0.246 177.040 177.300 -0.023 0.000 1.147 1129 P CA 1.052 64.132 63.100 -0.034 0.000 0.790 1129 P CB 0.508 32.197 31.700 -0.019 0.000 0.780 1130 D N -0.164 120.235 120.400 -0.002 0.000 2.328 1130 D HA 0.024 4.665 4.640 0.002 0.000 0.221 1130 D C 0.928 177.226 176.300 -0.004 0.000 1.072 1130 D CA 0.335 54.336 54.000 0.002 0.000 0.850 1130 D CB 0.250 41.062 40.800 0.020 0.000 0.922 1130 D HN 0.296 nan 8.370 nan 0.000 0.516 1131 S N -0.344 115.346 115.700 -0.017 0.000 2.632 1131 S HA 0.519 4.990 4.470 0.002 0.000 0.271 1131 S C 1.380 175.949 174.600 -0.051 0.000 1.260 1131 S CA -0.369 57.816 58.200 -0.025 0.000 1.010 1131 S CB 2.327 65.510 63.200 -0.027 0.000 0.965 1131 S HN 0.019 nan 8.310 nan 0.000 0.534 1132 A N 1.594 124.385 122.820 -0.049 0.000 1.898 1132 A HA -0.000 4.321 4.320 0.002 0.000 0.216 1132 A C 2.167 179.683 177.584 -0.114 0.000 1.181 1132 A CA 1.466 53.464 52.037 -0.064 0.000 0.620 1132 A CB -1.234 17.739 19.000 -0.047 0.000 0.819 1132 A HN 1.060 nan 8.150 nan 0.000 0.442 1133 V N -0.152 119.683 119.914 -0.132 0.000 2.407 1133 V HA -0.176 3.945 4.120 0.002 0.000 0.248 1133 V C 2.750 178.682 176.094 -0.270 0.000 1.055 1133 V CA 2.290 64.459 62.300 -0.219 0.000 1.049 1133 V CB -0.713 30.992 31.823 -0.196 0.000 0.662 1133 V HN 0.595 nan 8.190 nan 0.000 0.455 1134 A N -0.118 122.585 122.820 -0.194 0.000 1.930 1134 A HA -0.189 4.132 4.320 0.002 0.000 0.217 1134 A C 2.306 179.776 177.584 -0.190 0.000 1.175 1134 A CA 1.771 53.691 52.037 -0.195 0.000 0.627 1134 A CB -0.525 18.393 19.000 -0.136 0.000 0.815 1134 A HN 0.591 nan 8.150 nan 0.000 0.443 1135 R N -0.723 119.689 120.500 -0.147 0.000 2.066 1135 R HA -0.057 4.284 4.340 0.002 0.000 0.232 1135 R C 2.059 178.273 176.300 -0.143 0.000 1.131 1135 R CA 1.432 57.463 56.100 -0.114 0.000 0.955 1135 R CB -0.595 29.662 30.300 -0.071 0.000 0.851 1135 R HN 0.382 nan 8.270 nan 0.000 0.432 1136 V N 0.967 120.767 119.914 -0.189 0.000 2.343 1136 V HA -0.210 3.911 4.120 0.002 0.000 0.247 1136 V C 2.289 178.117 176.094 -0.443 0.000 1.051 1136 V CA 2.286 64.463 62.300 -0.205 0.000 1.036 1136 V CB -0.675 31.026 31.823 -0.205 0.000 0.654 1136 V HN 0.551 nan 8.190 nan 0.000 0.451 1137 T N -3.498 110.586 114.554 -0.783 0.000 3.169 1137 T HA 0.046 4.397 4.350 0.002 0.000 0.250 1137 T C 0.696 175.060 174.700 -0.561 0.000 1.111 1137 T CA -0.218 61.108 62.100 -1.290 0.000 1.010 1137 T CB -0.126 68.005 68.868 -1.227 0.000 0.984 1137 T HN 0.389 nan 8.240 nan 0.000 0.537 1138 K N 0.529 120.758 120.400 -0.284 0.000 3.077 1138 K HA -0.127 4.194 4.320 0.002 0.000 0.264 1138 K C 0.341 176.863 176.600 -0.130 0.000 1.008 1138 K CA 0.771 56.983 56.287 -0.125 0.000 0.740 1138 K CB -2.933 29.558 32.500 -0.015 0.000 1.273 1138 K HN 0.817 nan 8.250 nan 0.000 0.477 1139 A N 0.563 123.273 122.820 -0.185 0.000 2.462 1139 A HA 0.377 4.698 4.320 0.002 0.000 0.243 1139 A C 0.735 178.241 177.584 -0.130 0.000 1.076 1139 A CA -0.299 51.634 52.037 -0.174 0.000 0.773 1139 A CB 0.250 19.125 19.000 -0.209 0.000 1.010 1139 A HN 0.359 nan 8.150 nan 0.000 0.493 1140 L N 2.973 124.114 121.223 -0.137 0.000 2.352 1140 L HA 0.134 4.475 4.340 0.002 0.000 0.272 1140 L C 0.310 177.104 176.870 -0.126 0.000 1.109 1140 L CA -0.629 54.152 54.840 -0.099 0.000 0.952 1140 L CB 0.370 42.389 42.059 -0.067 0.000 1.314 1140 L HN 0.909 nan 8.230 nan 0.000 0.427 1141 C N 0.249 119.485 119.300 -0.107 0.000 2.495 1141 C HA -0.003 4.458 4.460 0.002 0.000 0.275 1141 C C 1.687 176.638 174.990 -0.065 0.000 1.392 1141 C CA -0.159 58.791 59.018 -0.112 0.000 1.766 1141 C CB -0.951 26.726 27.740 -0.105 0.000 1.933 1141 C HN 0.799 nan 8.230 nan 0.000 0.519 1142 N N 2.334 121.012 118.700 -0.036 0.000 3.254 1142 N HA 0.220 4.961 4.740 0.002 0.000 0.308 1142 N C -0.427 175.086 175.510 0.006 0.000 1.281 1142 N CA -0.020 53.025 53.050 -0.008 0.000 1.212 1142 N CB -0.621 37.865 38.487 -0.001 0.000 1.478 1142 N HN 0.645 nan 8.380 nan 0.000 0.548 1143 I N -1.929 118.644 120.570 0.004 0.000 2.608 1143 I HA 0.593 4.764 4.170 0.002 0.000 0.295 1143 I C -0.431 175.706 176.117 0.033 0.000 1.049 1143 I CA -1.241 60.079 61.300 0.032 0.000 1.063 1143 I CB 1.807 39.842 38.000 0.057 0.000 1.248 1143 I HN -0.042 nan 8.210 nan 0.000 0.424 1144 D N 4.381 124.804 120.400 0.039 0.000 2.433 1144 D HA 0.132 4.772 4.640 0.002 0.000 0.255 1144 D C 1.010 177.333 176.300 0.038 0.000 1.226 1144 D CA -0.584 53.436 54.000 0.034 0.000 1.015 1144 D CB 0.786 41.600 40.800 0.024 0.000 1.091 1144 D HN 0.789 nan 8.370 nan 0.000 0.527 1145 K N -0.351 120.067 120.400 0.029 0.000 2.103 1145 K HA -0.222 4.099 4.320 0.002 0.000 0.207 1145 K C 1.326 177.942 176.600 0.026 0.000 1.048 1145 K CA 1.302 57.605 56.287 0.026 0.000 0.930 1145 K CB -0.230 32.273 32.500 0.005 0.000 0.716 1145 K HN 0.290 nan 8.250 nan 0.000 0.444 1146 E N 1.015 121.226 120.200 0.019 0.000 2.106 1146 E HA -0.113 4.238 4.350 0.002 0.000 0.192 1146 E C 1.818 178.433 176.600 0.025 0.000 0.984 1146 E CA 0.775 57.183 56.400 0.013 0.000 0.806 1146 E CB -0.159 29.543 29.700 0.003 0.000 0.750 1146 E HN 0.214 nan 8.360 nan 0.000 0.458 1147 L N 0.338 121.588 121.223 0.045 0.000 2.109 1147 L HA 0.049 4.390 4.340 0.002 0.000 0.207 1147 L C 1.989 178.962 176.870 0.172 0.000 1.086 1147 L CA 1.723 56.609 54.840 0.077 0.000 0.760 1147 L CB -0.779 41.341 42.059 0.102 0.000 0.910 1147 L HN 0.102 nan 8.230 nan 0.000 0.437 1148 A N -0.378 122.526 122.820 0.140 0.000 1.877 1148 A HA -0.106 4.215 4.320 0.002 0.000 0.216 1148 A C 2.448 180.108 177.584 0.127 0.000 1.186 1148 A CA 1.764 53.886 52.037 0.143 0.000 0.620 1148 A CB -1.146 17.893 19.000 0.065 0.000 0.822 1148 A HN 0.530 nan 8.150 nan 0.000 0.443 1149 A N -0.662 122.202 122.820 0.073 0.000 1.972 1149 A HA -0.049 4.272 4.320 0.002 0.000 0.219 1149 A C 2.414 180.017 177.584 0.031 0.000 1.169 1149 A CA 2.000 54.064 52.037 0.045 0.000 0.635 1149 A CB -0.760 18.252 19.000 0.021 0.000 0.810 1149 A HN 0.447 nan 8.150 nan 0.000 0.446 1150 S N -1.451 114.259 115.700 0.016 0.000 2.368 1150 S HA -0.144 4.327 4.470 0.002 0.000 0.225 1150 S C 1.777 176.327 174.600 -0.084 0.000 1.030 1150 S CA 1.436 59.601 58.200 -0.058 0.000 0.999 1150 S CB -0.558 62.576 63.200 -0.110 0.000 0.844 1150 S HN 0.682 nan 8.310 nan 0.000 0.459 1151 Y N 1.717 121.986 120.300 -0.052 0.000 2.224 1151 Y HA -0.159 4.392 4.550 0.001 0.000 0.289 1151 Y C 2.636 178.493 175.900 -0.070 0.000 1.146 1151 Y CA 0.903 58.963 58.100 -0.066 0.000 1.182 1151 Y CB -0.535 37.898 38.460 -0.045 0.000 0.983 1151 Y HN 0.279 nan 8.280 nan 0.000 0.524 1152 A N -0.158 122.730 122.820 0.114 0.000 1.902 1152 A HA -0.210 4.111 4.320 0.002 0.000 0.217 1152 A C 2.231 179.816 177.584 0.001 0.000 1.181 1152 A CA 1.687 53.754 52.037 0.050 0.000 0.623 1152 A CB -1.077 17.950 19.000 0.044 0.000 0.818 1152 A HN 0.545 nan 8.150 nan 0.000 0.443 1153 L N -0.361 120.850 121.223 -0.020 0.000 2.093 1153 L HA -0.113 4.228 4.340 0.002 0.000 0.208 1153 L C 2.365 179.181 176.870 -0.091 0.000 1.085 1153 L CA 1.141 55.953 54.840 -0.047 0.000 0.755 1153 L CB -0.158 41.872 42.059 -0.049 0.000 0.904 1153 L HN 0.209 nan 8.230 nan 0.000 0.435 1154 V N 0.142 119.971 119.914 -0.141 0.000 2.287 1154 V HA -0.257 3.864 4.120 0.002 0.000 0.248 1154 V C 2.623 178.537 176.094 -0.301 0.000 1.053 1154 V CA 1.989 64.130 62.300 -0.266 0.000 1.027 1154 V CB -1.408 30.213 31.823 -0.337 0.000 0.646 1154 V HN 0.661 nan 8.190 nan 0.000 0.447 1155 G N -0.859 107.844 108.800 -0.162 0.000 2.459 1155 G HA2 -0.311 3.650 3.960 0.002 0.000 0.217 1155 G HA3 -0.311 3.650 3.960 0.002 0.000 0.217 1155 G C 1.559 176.460 174.900 0.002 0.000 1.183 1155 G CA 1.059 46.125 45.100 -0.057 0.000 0.776 1155 G HN 0.580 nan 8.290 nan 0.000 0.552 1156 E N 0.296 120.488 120.200 -0.013 0.000 2.028 1156 E HA -0.079 4.272 4.350 0.002 0.000 0.191 1156 E C 2.339 178.944 176.600 0.010 0.000 0.988 1156 E CA 1.000 57.403 56.400 0.005 0.000 0.799 1156 E CB -0.063 29.634 29.700 -0.004 0.000 0.755 1156 E HN 0.385 nan 8.360 nan 0.000 0.447 1157 K N -0.230 120.159 120.400 -0.018 0.000 2.262 1157 K HA 0.081 4.402 4.320 0.002 0.000 0.200 1157 K C 2.089 178.689 176.600 -0.000 0.000 1.049 1157 K CA 0.398 56.679 56.287 -0.011 0.000 0.979 1157 K CB 0.351 32.835 32.500 -0.027 0.000 0.773 1157 K HN 0.216 nan 8.250 nan 0.000 0.474 1158 L N -0.797 120.402 121.223 -0.040 0.000 2.425 1158 L HA 0.127 4.468 4.340 0.002 0.000 0.215 1158 L C 1.091 178.139 176.870 0.296 0.000 1.065 1158 L CA 0.301 55.148 54.840 0.012 0.000 0.842 1158 L CB 0.166 42.119 42.059 -0.178 0.000 1.033 1158 L HN 0.042 nan 8.230 nan 0.000 0.474 1159 F N -0.185 119.767 119.950 0.003 0.000 2.653 1159 F HA 0.223 4.749 4.527 -0.001 0.000 0.304 1159 F C 1.043 176.844 175.800 0.002 0.000 1.092 1159 F CA -0.881 57.120 58.000 0.003 0.000 1.279 1159 F CB -1.045 37.957 39.000 0.002 0.000 1.044 1159 F HN 0.106 nan 8.300 nan 0.000 0.564 1160 N N 1.199 120.005 118.700 0.177 0.000 2.708 1160 N HA -0.243 4.498 4.740 0.002 0.000 0.249 1160 N C -0.546 175.010 175.510 0.078 0.000 1.097 1160 N CA 0.235 53.343 53.050 0.097 0.000 0.710 1160 N CB -1.290 37.244 38.487 0.078 0.000 1.032 1160 N HN 0.253 nan 8.380 nan 0.000 0.551 1161 L N 0.013 121.288 121.223 0.086 0.000 2.416 1161 L HA 0.217 4.558 4.340 0.002 0.000 0.272 1161 L C -0.723 176.151 176.870 0.008 0.000 1.161 1161 L CA -1.261 53.605 54.840 0.044 0.000 0.845 1161 L CB 0.521 42.612 42.059 0.053 0.000 1.119 1161 L HN 0.089 nan 8.230 nan 0.000 0.464 1162 P HA 0.093 nan 4.420 nan 0.000 0.235 1162 P C 0.140 177.428 177.300 -0.021 0.000 1.177 1162 P CA 0.861 63.977 63.100 0.027 0.000 0.785 1162 P CB 0.770 32.533 31.700 0.104 0.000 0.885 1163 I N 0.333 120.791 120.570 -0.188 0.000 2.619 1163 I HA 0.330 4.501 4.170 0.002 0.000 0.292 1163 I C -0.472 175.490 176.117 -0.259 0.000 1.100 1163 I CA -1.100 59.968 61.300 -0.388 0.000 1.043 1163 I CB 2.713 40.202 38.000 -0.851 0.000 1.239 1163 I HN -0.302 nan 8.210 nan 0.000 0.420 1164 I N 5.749 126.191 120.570 -0.212 0.000 2.406 1164 I HA 0.292 4.463 4.170 0.002 0.000 0.290 1164 I C -1.068 175.002 176.117 -0.078 0.000 0.999 1164 I CA -0.606 60.643 61.300 -0.085 0.000 1.124 1164 I CB 1.533 39.522 38.000 -0.019 0.000 1.289 1164 I HN 0.549 nan 8.210 nan 0.000 0.441 1165 Y N 6.703 126.853 120.300 -0.251 0.000 2.376 1165 Y HA 0.506 5.057 4.550 0.001 0.000 0.326 1165 Y C -0.166 175.539 175.900 -0.324 0.000 0.970 1165 Y CA -0.798 57.103 58.100 -0.332 0.000 1.248 1165 Y CB 1.282 39.314 38.460 -0.714 0.000 1.117 1165 Y HN 0.414 nan 8.280 nan 0.000 0.476 1166 I N 5.408 126.071 120.570 0.155 0.000 2.396 1166 I HA 0.097 4.268 4.170 0.002 0.000 0.289 1166 I C -0.424 175.721 176.117 0.046 0.000 1.056 1166 I CA 0.151 61.511 61.300 0.100 0.000 1.365 1166 I CB 0.988 39.139 38.000 0.253 0.000 1.407 1166 I HN 0.588 nan 8.210 nan 0.000 0.509 1167 E N 6.069 126.217 120.200 -0.087 0.000 2.182 1167 E HA 0.256 4.607 4.350 0.002 0.000 0.258 1167 E C -1.117 175.392 176.600 -0.153 0.000 0.879 1167 E CA -0.332 56.010 56.400 -0.096 0.000 0.754 1167 E CB 0.682 30.323 29.700 -0.099 0.000 1.162 1167 E HN 0.416 nan 8.360 nan 0.000 0.419 1168 Y N 2.480 122.717 120.300 -0.105 0.000 2.584 1168 Y HA 0.263 4.814 4.550 0.001 0.000 0.254 1168 Y C 0.739 176.636 175.900 -0.005 0.000 1.177 1168 Y CA -0.201 57.883 58.100 -0.027 0.000 1.216 1168 Y CB 0.691 39.170 38.460 0.031 0.000 1.172 1168 Y HN 0.526 nan 8.280 nan 0.000 0.529 1169 S N 0.969 116.726 115.700 0.096 0.000 4.607 1169 S HA -0.063 4.408 4.470 0.002 0.000 0.553 1169 S C 1.390 176.043 174.600 0.088 0.000 0.985 1169 S CA 1.423 59.669 58.200 0.075 0.000 1.016 1169 S CB -0.699 62.518 63.200 0.028 0.000 1.258 1169 S HN 1.110 nan 8.310 nan 0.000 0.434 1170 G N 2.544 111.406 108.800 0.103 0.000 2.213 1170 G HA2 -0.187 3.774 3.960 0.002 0.000 0.236 1170 G HA3 -0.187 3.774 3.960 0.002 0.000 0.236 1170 G C 0.351 175.322 174.900 0.118 0.000 0.991 1170 G CA 0.422 45.579 45.100 0.096 0.000 0.629 1170 G HN 1.314 nan 8.290 nan 0.000 0.517 1171 T N -1.191 113.459 114.554 0.160 0.000 2.821 1171 T HA 0.521 4.872 4.350 0.002 0.000 0.306 1171 T C -1.607 173.220 174.700 0.212 0.000 1.313 1171 T CA -0.386 61.816 62.100 0.170 0.000 1.012 1171 T CB 1.427 70.387 68.868 0.153 0.000 1.298 1171 T HN 0.786 nan 8.240 nan 0.000 0.502 1172 Y N 1.893 122.218 120.300 0.042 0.000 2.359 1172 Y HA 0.581 5.132 4.550 0.002 0.000 0.334 1172 Y C 0.701 176.485 175.900 -0.193 0.000 1.058 1172 Y CA 0.010 58.113 58.100 0.004 0.000 1.244 1172 Y CB 0.472 38.925 38.460 -0.012 0.000 1.187 1172 Y HN 0.765 nan 8.280 nan 0.000 0.510 1173 G N 3.784 112.047 108.800 -0.896 0.000 2.553 1173 G HA2 -0.022 3.938 3.960 0.002 0.000 0.278 1173 G HA3 -0.022 3.938 3.960 0.002 0.000 0.278 1173 G C -0.715 173.531 174.900 -1.089 0.000 1.349 1173 G CA -0.799 43.307 45.100 -1.657 0.000 1.037 1173 G HN 0.676 nan 8.290 nan 0.000 0.508 1174 N N 0.815 119.032 118.700 -0.804 0.000 2.437 1174 N HA 0.228 4.969 4.740 0.002 0.000 0.243 1174 N C -0.999 174.309 175.510 -0.337 0.000 1.041 1174 N CA -2.318 50.512 53.050 -0.367 0.000 0.940 1174 N CB 1.706 40.119 38.487 -0.124 0.000 1.133 1174 N HN 0.039 nan 8.380 nan 0.000 0.506 1175 P HA -0.187 nan 4.420 nan 0.000 0.218 1175 P C 0.866 177.883 177.300 -0.471 0.000 1.148 1175 P CA 1.105 63.988 63.100 -0.361 0.000 0.822 1175 P CB 0.511 32.117 31.700 -0.157 0.000 0.784 1176 E N -0.090 119.915 120.200 -0.325 0.000 2.110 1176 E HA -0.155 4.196 4.350 0.002 0.000 0.193 1176 E C 2.155 178.637 176.600 -0.198 0.000 0.988 1176 E CA 0.513 56.745 56.400 -0.281 0.000 0.804 1176 E CB -0.479 29.126 29.700 -0.159 0.000 0.745 1176 E HN 0.169 nan 8.360 nan 0.000 0.458 1177 L N 0.163 121.312 121.223 -0.123 0.000 2.072 1177 L HA -0.124 4.217 4.340 0.002 0.000 0.205 1177 L C 2.260 179.114 176.870 -0.026 0.000 1.079 1177 L CA 0.773 55.594 54.840 -0.032 0.000 0.752 1177 L CB -0.046 42.050 42.059 0.063 0.000 0.906 1177 L HN 0.038 nan 8.230 nan 0.000 0.436 1178 V N 0.421 120.300 119.914 -0.058 0.000 2.287 1178 V HA -0.315 3.805 4.120 0.002 0.000 0.248 1178 V C 2.841 178.909 176.094 -0.043 0.000 1.053 1178 V CA 1.778 64.073 62.300 -0.008 0.000 1.027 1178 V CB -1.217 30.572 31.823 -0.055 0.000 0.646 1178 V HN 0.608 nan 8.190 nan 0.000 0.447 1179 A N -0.211 122.490 122.820 -0.199 0.000 1.933 1179 A HA -0.264 4.057 4.320 0.002 0.000 0.218 1179 A C 2.189 179.734 177.584 -0.066 0.000 1.175 1179 A CA 2.069 54.010 52.037 -0.160 0.000 0.628 1179 A CB -0.502 18.253 19.000 -0.409 0.000 0.814 1179 A HN 0.566 nan 8.150 nan 0.000 0.444 1180 E N -0.151 120.007 120.200 -0.071 0.000 2.077 1180 E HA -0.116 4.235 4.350 0.002 0.000 0.193 1180 E C 1.820 178.419 176.600 -0.001 0.000 0.989 1180 E CA 1.494 57.876 56.400 -0.031 0.000 0.800 1180 E CB -0.331 29.352 29.700 -0.027 0.000 0.746 1180 E HN 0.257 nan 8.360 nan 0.000 0.452 1181 V N 0.675 120.598 119.914 0.014 0.000 2.343 1181 V HA -0.234 3.887 4.120 0.002 0.000 0.247 1181 V C 2.320 178.435 176.094 0.035 0.000 1.051 1181 V CA 1.952 64.272 62.300 0.033 0.000 1.036 1181 V CB -0.553 31.303 31.823 0.056 0.000 0.654 1181 V HN 0.206 nan 8.190 nan 0.000 0.451 1182 K N 0.928 121.353 120.400 0.042 0.000 2.103 1182 K HA -0.186 4.135 4.320 0.002 0.000 0.207 1182 K C 2.002 178.622 176.600 0.033 0.000 1.048 1182 K CA 1.572 57.889 56.287 0.049 0.000 0.930 1182 K CB -0.359 32.184 32.500 0.072 0.000 0.716 1182 K HN 0.428 nan 8.250 nan 0.000 0.444 1183 K N -0.200 120.214 120.400 0.023 0.000 2.152 1183 K HA -0.108 4.213 4.320 0.002 0.000 0.206 1183 K C 1.712 178.318 176.600 0.009 0.000 1.048 1183 K CA 1.586 57.881 56.287 0.014 0.000 0.933 1183 K CB -0.148 32.355 32.500 0.006 0.000 0.721 1183 K HN 0.259 nan 8.250 nan 0.000 0.447 1184 V N -1.379 118.540 119.914 0.009 0.000 3.650 1184 V HA 0.186 4.307 4.120 0.002 0.000 0.271 1184 V C 0.616 176.711 176.094 0.002 0.000 1.281 1184 V CA -0.014 62.287 62.300 0.002 0.000 1.120 1184 V CB -0.424 31.398 31.823 -0.002 0.000 0.856 1184 V HN 0.023 nan 8.190 nan 0.000 0.443 1185 L N 1.001 122.229 121.223 0.009 0.000 2.334 1185 L HA 0.502 4.843 4.340 0.002 0.000 0.277 1185 L C 0.747 177.619 176.870 0.003 0.000 1.075 1185 L CA -0.250 54.594 54.840 0.007 0.000 0.804 1185 L CB 1.208 43.276 42.059 0.014 0.000 1.174 1185 L HN 0.142 nan 8.230 nan 0.000 0.438 1186 D N 0.409 120.808 120.400 -0.002 0.000 3.161 1186 D HA 0.038 4.679 4.640 0.002 0.000 0.287 1186 D C 1.427 177.720 176.300 -0.012 0.000 1.343 1186 D CA 0.459 54.456 54.000 -0.006 0.000 1.070 1186 D CB 0.479 41.274 40.800 -0.007 0.000 1.188 1186 D HN 0.346 nan 8.370 nan 0.000 0.409 1187 K N 1.149 121.542 120.400 -0.013 0.000 2.284 1187 K HA 0.280 4.601 4.320 0.002 0.000 0.198 1187 K C 0.799 177.385 176.600 -0.024 0.000 1.048 1187 K CA -0.001 56.272 56.287 -0.023 0.000 0.987 1187 K CB 0.186 32.676 32.500 -0.018 0.000 0.800 1187 K HN 0.024 nan 8.250 nan 0.000 0.486 1188 A N 2.693 125.506 122.820 -0.010 0.000 2.462 1188 A HA 0.209 4.530 4.320 0.002 0.000 0.243 1188 A C 0.129 177.711 177.584 -0.002 0.000 1.076 1188 A CA -0.196 51.836 52.037 -0.008 0.000 0.773 1188 A CB 0.309 19.300 19.000 -0.015 0.000 1.010 1188 A HN 0.028 nan 8.150 nan 0.000 0.493 1189 R N 0.587 121.094 120.500 0.012 0.000 2.410 1189 R HA 0.314 4.655 4.340 0.002 0.000 0.288 1189 R C -0.950 175.386 176.300 0.061 0.000 1.051 1189 R CA -0.693 55.454 56.100 0.079 0.000 1.021 1189 R CB 1.006 31.444 30.300 0.229 0.000 1.032 1189 R HN 0.572 nan 8.270 nan 0.000 0.481 1190 L N 4.252 125.568 121.223 0.154 0.000 2.262 1190 L HA 0.390 4.731 4.340 0.002 0.000 0.288 1190 L C -1.195 175.875 176.870 0.334 0.000 1.035 1190 L CA -0.165 54.772 54.840 0.161 0.000 0.820 1190 L CB 0.238 42.375 42.059 0.130 0.000 1.204 1190 L HN 0.252 nan 8.230 nan 0.000 0.424 1191 F N 5.007 124.912 119.950 -0.076 0.000 2.399 1191 F HA 0.408 4.936 4.527 0.002 0.000 0.334 1191 F C -0.358 175.314 175.800 -0.213 0.000 1.097 1191 F CA -0.744 57.111 58.000 -0.242 0.000 1.076 1191 F CB 1.179 39.796 39.000 -0.639 0.000 1.162 1191 F HN 0.444 nan 8.300 nan 0.000 0.495 1192 Y N 0.813 121.056 120.300 -0.096 0.000 2.406 1192 Y HA 0.707 5.257 4.550 0.001 0.000 0.340 1192 Y C -0.620 175.264 175.900 -0.027 0.000 0.975 1192 Y CA -0.875 57.217 58.100 -0.013 0.000 1.056 1192 Y CB 1.946 40.433 38.460 0.044 0.000 1.210 1192 Y HN 0.663 nan 8.280 nan 0.000 0.448 1193 G N 1.869 110.124 108.800 -0.910 0.000 2.638 1193 G HA2 0.601 4.562 3.960 0.002 0.000 0.302 1193 G HA3 0.601 4.562 3.960 0.002 0.000 0.302 1193 G C -0.875 173.634 174.900 -0.652 0.000 1.365 1193 G CA -0.745 44.060 45.100 -0.491 0.000 0.987 1193 G HN 1.411 nan 8.290 nan 0.000 0.495 1194 G N -0.843 107.847 108.800 -0.182 0.000 2.151 1194 G HA2 0.503 4.464 3.960 0.002 0.000 0.183 1194 G HA3 0.503 4.464 3.960 0.002 0.000 0.183 1194 G C 0.703 175.785 174.900 0.303 0.000 1.472 1194 G CA 0.694 45.840 45.100 0.078 0.000 1.060 1194 G HN 2.293 nan 8.290 nan 0.000 0.641 1195 G N 0.606 109.548 108.800 0.237 0.000 2.203 1195 G HA2 -0.268 3.693 3.960 0.002 0.000 0.263 1195 G HA3 -0.268 3.693 3.960 0.002 0.000 0.263 1195 G C 0.613 175.666 174.900 0.254 0.000 1.012 1195 G CA 0.613 45.863 45.100 0.249 0.000 0.749 1195 G HN 1.423 nan 8.290 nan 0.000 0.512 1196 I N 1.610 122.333 120.570 0.255 0.000 2.389 1196 I HA 0.230 4.401 4.170 0.002 0.000 0.295 1196 I C 0.555 176.729 176.117 0.094 0.000 1.117 1196 I CA 0.346 61.757 61.300 0.184 0.000 1.317 1196 I CB 0.574 38.698 38.000 0.207 0.000 1.431 1196 I HN 0.273 nan 8.210 nan 0.000 0.521 1197 D N 3.194 123.615 120.400 0.036 0.000 2.620 1197 D HA 0.099 4.740 4.640 0.002 0.000 0.260 1197 D C -0.060 176.229 176.300 -0.019 0.000 1.367 1197 D CA -0.218 53.796 54.000 0.024 0.000 0.805 1197 D CB 0.310 41.129 40.800 0.032 0.000 1.096 1197 D HN 0.393 nan 8.370 nan 0.000 0.488 1198 S N -1.626 114.044 115.700 -0.051 0.000 2.588 1198 S HA 0.427 4.898 4.470 0.002 0.000 0.269 1198 S C 0.595 175.144 174.600 -0.084 0.000 1.157 1198 S CA -0.920 57.235 58.200 -0.075 0.000 0.824 1198 S CB 2.636 65.774 63.200 -0.103 0.000 1.126 1198 S HN 0.013 nan 8.310 nan 0.000 0.464 1199 R N 0.772 121.221 120.500 -0.084 0.000 2.073 1199 R HA -0.050 4.291 4.340 0.002 0.000 0.234 1199 R C 1.759 178.007 176.300 -0.087 0.000 1.134 1199 R CA 2.100 58.149 56.100 -0.084 0.000 0.952 1199 R CB -0.478 29.774 30.300 -0.080 0.000 0.850 1199 R HN 0.857 nan 8.270 nan 0.000 0.433 1200 E N 0.177 120.316 120.200 -0.101 0.000 2.077 1200 E HA -0.207 4.144 4.350 0.002 0.000 0.193 1200 E C 2.003 178.521 176.600 -0.138 0.000 0.989 1200 E CA 1.485 57.819 56.400 -0.110 0.000 0.800 1200 E CB 0.059 29.690 29.700 -0.116 0.000 0.746 1200 E HN 0.366 nan 8.360 nan 0.000 0.452 1201 K N 0.424 120.694 120.400 -0.217 0.000 2.057 1201 K HA -0.069 4.252 4.320 0.002 0.000 0.206 1201 K C 2.194 178.779 176.600 -0.025 0.000 1.050 1201 K CA 0.981 57.087 56.287 -0.302 0.000 0.935 1201 K CB -0.090 32.082 32.500 -0.547 0.000 0.715 1201 K HN 0.033 nan 8.250 nan 0.000 0.439 1202 A N 1.748 124.555 122.820 -0.021 0.000 1.877 1202 A HA -0.154 4.167 4.320 0.002 0.000 0.216 1202 A C 2.048 179.634 177.584 0.004 0.000 1.186 1202 A CA 1.253 53.306 52.037 0.028 0.000 0.620 1202 A CB -0.298 18.710 19.000 0.013 0.000 0.822 1202 A HN 0.107 nan 8.150 nan 0.000 0.443 1203 R N -0.283 120.196 120.500 -0.035 0.000 2.096 1203 R HA -0.129 4.212 4.340 0.002 0.000 0.235 1203 R C 2.081 178.330 176.300 -0.086 0.000 1.127 1203 R CA 1.507 57.572 56.100 -0.059 0.000 0.968 1203 R CB -0.735 29.523 30.300 -0.070 0.000 0.861 1203 R HN 0.861 nan 8.270 nan 0.000 0.440 1204 E N 0.276 120.440 120.200 -0.060 0.000 2.031 1204 E HA -0.137 4.214 4.350 0.002 0.000 0.193 1204 E C 1.773 178.312 176.600 -0.102 0.000 0.994 1204 E CA 1.012 57.367 56.400 -0.076 0.000 0.800 1204 E CB 0.096 29.844 29.700 0.080 0.000 0.752 1204 E HN 0.019 nan 8.360 nan 0.000 0.447 1205 M N 0.349 119.945 119.600 -0.007 0.000 2.296 1205 M HA -0.081 4.400 4.480 0.002 0.000 0.265 1205 M C 2.252 178.527 176.300 -0.040 0.000 1.064 1205 M CA 1.015 56.277 55.300 -0.063 0.000 1.109 1205 M CB -0.610 31.863 32.600 -0.212 0.000 1.396 1205 M HN 0.247 nan 8.290 nan 0.000 0.430 1206 L N -0.795 120.400 121.223 -0.046 0.000 2.275 1206 L HA -0.148 4.193 4.340 0.002 0.000 0.215 1206 L C 2.461 179.271 176.870 -0.101 0.000 1.119 1206 L CA 0.777 55.594 54.840 -0.038 0.000 0.790 1206 L CB -0.331 41.714 42.059 -0.025 0.000 0.919 1206 L HN 0.265 nan 8.230 nan 0.000 0.443 1207 R N -1.692 118.664 120.500 -0.240 0.000 2.240 1207 R HA -0.055 4.286 4.340 0.002 0.000 0.203 1207 R C 1.462 177.529 176.300 -0.388 0.000 1.011 1207 R CA 0.846 56.719 56.100 -0.378 0.000 1.007 1207 R CB 0.141 30.083 30.300 -0.597 0.000 0.911 1207 R HN 0.318 nan 8.270 nan 0.000 0.468 1208 Y N -0.933 119.351 120.300 -0.026 0.000 2.559 1208 Y HA 0.373 4.923 4.550 0.001 0.000 0.279 1208 Y C 0.980 176.880 175.900 -0.001 0.000 1.117 1208 Y CA -0.506 57.579 58.100 -0.025 0.000 1.263 1208 Y CB 0.110 38.535 38.460 -0.058 0.000 1.230 1208 Y HN -0.094 nan 8.280 nan 0.000 0.528 1209 A N 0.057 122.964 122.820 0.145 0.000 2.269 1209 A HA 0.379 4.699 4.320 0.002 0.000 0.327 1209 A C 0.485 178.133 177.584 0.108 0.000 1.112 1209 A CA -0.281 51.840 52.037 0.139 0.000 0.865 1209 A CB 0.490 19.593 19.000 0.172 0.000 1.227 1209 A HN 0.181 nan 8.150 nan 0.000 0.498 1210 D N -0.300 120.180 120.400 0.133 0.000 2.183 1210 D HA 0.072 4.713 4.640 0.002 0.000 0.205 1210 D C -0.089 176.275 176.300 0.106 0.000 0.962 1210 D CA 1.636 55.709 54.000 0.121 0.000 0.849 1210 D CB 0.198 41.093 40.800 0.157 0.000 0.978 1210 D HN 0.491 nan 8.370 nan 0.000 0.488 1211 T N 0.987 115.595 114.554 0.090 0.000 2.971 1211 T HA 0.500 4.851 4.350 0.002 0.000 0.304 1211 T C 0.004 174.633 174.700 -0.120 0.000 1.038 1211 T CA -0.733 61.331 62.100 -0.060 0.000 1.007 1211 T CB 2.226 70.908 68.868 -0.310 0.000 1.055 1211 T HN -0.006 nan 8.240 nan 0.000 0.451 1212 I N 0.297 120.805 120.570 -0.104 0.000 2.525 1212 I HA 0.721 4.892 4.170 0.002 0.000 0.301 1212 I C -0.940 175.026 176.117 -0.252 0.000 0.992 1212 I CA -1.198 60.054 61.300 -0.080 0.000 1.162 1212 I CB 1.095 39.116 38.000 0.036 0.000 1.332 1212 I HN 0.354 nan 8.210 nan 0.000 0.458 1213 I N 5.820 126.269 120.570 -0.202 0.000 2.378 1213 I HA 0.558 4.729 4.170 0.002 0.000 0.291 1213 I C -0.165 175.885 176.117 -0.112 0.000 0.992 1213 I CA -0.720 60.460 61.300 -0.199 0.000 1.154 1213 I CB 1.384 39.316 38.000 -0.114 0.000 1.315 1213 I HN 0.518 nan 8.210 nan 0.000 0.448 1214 V N 4.991 124.823 119.914 -0.137 0.000 3.130 1214 V HA 0.963 5.084 4.120 0.002 0.000 0.310 1214 V C 0.278 176.404 176.094 0.053 0.000 1.158 1214 V CA 0.332 62.629 62.300 -0.005 0.000 1.029 1214 V CB 2.314 34.146 31.823 0.016 0.000 1.057 1214 V HN 0.946 nan 8.190 nan 0.000 0.436 1215 G N 2.113 110.956 108.800 0.073 0.000 4.204 1215 G HA2 -0.062 3.899 3.960 0.002 0.000 0.198 1215 G HA3 -0.062 3.899 3.960 0.002 0.000 0.198 1215 G C 0.613 175.443 174.900 -0.117 0.000 0.964 1215 G CA 0.438 45.515 45.100 -0.039 0.000 0.914 1215 G HN 0.546 nan 8.290 nan 0.000 0.317 1216 N N 1.277 119.999 118.700 0.036 0.000 2.364 1216 N HA -0.086 4.655 4.740 0.002 0.000 0.183 1216 N C 2.187 177.717 175.510 0.033 0.000 1.022 1216 N CA 1.318 54.434 53.050 0.110 0.000 0.883 1216 N CB 0.017 38.606 38.487 0.169 0.000 0.965 1216 N HN 0.315 nan 8.380 nan 0.000 0.438 1217 V N 1.181 121.112 119.914 0.029 0.000 2.469 1217 V HA -0.187 3.934 4.120 0.002 0.000 0.251 1217 V C 1.911 177.991 176.094 -0.022 0.000 1.064 1217 V CA 1.136 63.462 62.300 0.044 0.000 1.066 1217 V CB -0.294 31.589 31.823 0.100 0.000 0.667 1217 V HN 0.187 nan 8.190 nan 0.000 0.461 1218 I N -0.662 119.792 120.570 -0.193 0.000 2.163 1218 I HA -0.261 3.910 4.170 0.002 0.000 0.243 1218 I C 2.351 178.305 176.117 -0.273 0.000 1.085 1218 I CA 2.186 63.274 61.300 -0.353 0.000 1.347 1218 I CB -0.504 37.023 38.000 -0.789 0.000 1.044 1218 I HN 0.368 nan 8.210 nan 0.000 0.408 1219 Y N 0.670 120.959 120.300 -0.019 0.000 2.337 1219 Y HA -0.080 4.470 4.550 0.001 0.000 0.293 1219 Y C 2.411 178.312 175.900 0.002 0.000 1.123 1219 Y CA 0.596 58.687 58.100 -0.015 0.000 1.201 1219 Y CB -0.664 37.785 38.460 -0.019 0.000 1.011 1219 Y HN 0.213 nan 8.280 nan 0.000 0.545 1220 E N 0.073 120.357 120.200 0.139 0.000 2.122 1220 E HA -0.032 4.319 4.350 0.002 0.000 0.190 1220 E C 1.420 178.056 176.600 0.059 0.000 0.977 1220 E CA 0.890 57.346 56.400 0.094 0.000 0.820 1220 E CB 0.046 29.797 29.700 0.085 0.000 0.770 1220 E HN 0.384 nan 8.360 nan 0.000 0.462 1221 K N -0.572 119.854 120.400 0.044 0.000 2.450 1221 K HA 0.237 4.558 4.320 0.002 0.000 0.206 1221 K C 0.192 176.809 176.600 0.027 0.000 1.148 1221 K CA 0.349 56.656 56.287 0.033 0.000 1.014 1221 K CB 2.088 34.606 32.500 0.030 0.000 0.966 1221 K HN 0.150 nan 8.250 nan 0.000 0.566 1222 G N 1.230 110.042 108.800 0.020 0.000 2.541 1222 G HA2 -0.191 3.770 3.960 0.002 0.000 0.686 1222 G HA3 -0.191 3.770 3.960 0.002 0.000 0.686 1222 G C 0.335 175.253 174.900 0.029 0.000 1.286 1222 G CA -0.709 44.399 45.100 0.013 0.000 0.894 1222 G HN -0.003 nan 8.290 nan 0.000 0.575 1223 I N 0.171 120.754 120.570 0.022 0.000 2.226 1223 I HA -0.140 4.031 4.170 0.002 0.000 0.245 1223 I C 2.369 178.556 176.117 0.116 0.000 1.100 1223 I CA 1.809 63.150 61.300 0.070 0.000 1.374 1223 I CB -0.273 37.743 38.000 0.027 0.000 1.057 1223 I HN 0.536 nan 8.210 nan 0.000 0.413 1224 D N 1.093 121.525 120.400 0.054 0.000 2.144 1224 D HA -0.138 4.502 4.640 0.002 0.000 0.199 1224 D C 2.260 178.571 176.300 0.019 0.000 0.984 1224 D CA 1.538 55.555 54.000 0.027 0.000 0.834 1224 D CB -0.148 40.657 40.800 0.008 0.000 0.955 1224 D HN 0.350 nan 8.370 nan 0.000 0.465 1225 A N 0.668 123.509 122.820 0.035 0.000 1.902 1225 A HA -0.177 4.144 4.320 0.002 0.000 0.217 1225 A C 2.101 179.705 177.584 0.033 0.000 1.181 1225 A CA 1.104 53.155 52.037 0.023 0.000 0.623 1225 A CB -1.015 18.004 19.000 0.033 0.000 0.818 1225 A HN 0.276 nan 8.150 nan 0.000 0.443 1226 F N 0.740 120.660 119.950 -0.049 0.000 2.134 1226 F HA -0.121 4.407 4.527 0.001 0.000 0.299 1226 F C 1.723 177.500 175.800 -0.037 0.000 1.097 1226 F CA 1.643 59.615 58.000 -0.046 0.000 1.264 1226 F CB -0.333 38.619 39.000 -0.080 0.000 1.001 1226 F HN 0.124 nan 8.300 nan 0.000 0.479 1227 L N 0.267 121.343 121.223 -0.245 0.000 2.353 1227 L HA -0.139 4.202 4.340 0.002 0.000 0.220 1227 L C 1.994 178.682 176.870 -0.304 0.000 1.133 1227 L CA 0.776 55.406 54.840 -0.350 0.000 0.798 1227 L CB -0.674 41.319 42.059 -0.110 0.000 0.922 1227 L HN 0.131 nan 8.230 nan 0.000 0.445 1228 E N -0.404 119.668 120.200 -0.214 0.000 2.482 1228 E HA -0.094 4.257 4.350 0.002 0.000 0.196 1228 E C 1.985 178.478 176.600 -0.179 0.000 1.047 1228 E CA 1.210 57.514 56.400 -0.161 0.000 0.869 1228 E CB -0.034 29.606 29.700 -0.101 0.000 0.836 1228 E HN 0.511 nan 8.360 nan 0.000 0.520 1229 T N -1.734 112.668 114.554 -0.253 0.000 3.107 1229 T HA 0.118 4.469 4.350 0.002 0.000 0.249 1229 T C 0.945 175.558 174.700 -0.144 0.000 1.096 1229 T CA -0.321 61.687 62.100 -0.153 0.000 1.012 1229 T CB 0.135 68.961 68.868 -0.070 0.000 0.977 1229 T HN -0.143 nan 8.240 nan 0.000 0.527 1230 L N 2.115 123.136 121.223 -0.336 0.000 2.452 1230 L HA 0.422 4.763 4.340 0.002 0.000 0.267 1230 L C -1.680 175.073 176.870 -0.195 0.000 1.188 1230 L CA -1.698 52.889 54.840 -0.421 0.000 0.821 1230 L CB 0.020 41.803 42.059 -0.461 0.000 1.102 1230 L HN 0.085 nan 8.230 nan 0.000 0.470 1231 P HA 0.000 nan 4.420 nan 0.000 0.216 1231 P CA 0.000 63.056 63.100 -0.073 0.000 0.800 1231 P CB 0.000 31.671 31.700 -0.048 0.000 0.726