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 3brp_1_B DATA FIRST_RESID 2 DATA SEQUENCE LDAFAKVVAQ ADARGEFLSN TQLDALSKMV SEGNKRLDVV NRITSNASAI DATA SEQUENCE VTNAARALFS EQPQLIQPGG XAYTNRRMAA CLRDMEIILR YVSYAIIAGD DATA SEQUENCE SSVLDDRCLN GLRETYQALG VPGASVAVGV EKMKDSAIAI ANDPSGITTG DATA SEQUENCE DCSALMAEVG TYFDRAATAV 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.886 176.870 0.027 0.000 1.165 2 L CA 0.000 54.852 54.840 0.019 0.000 0.813 2 L CB 0.000 42.070 42.059 0.018 0.000 0.961 3 D N 1.380 121.814 120.400 0.058 0.000 2.478 3 D HA 0.547 5.188 4.640 0.001 0.000 0.263 3 D C 0.945 177.283 176.300 0.064 0.000 1.153 3 D CA -0.036 54.014 54.000 0.083 0.000 1.038 3 D CB 1.177 42.073 40.800 0.159 0.000 1.120 3 D HN 0.533 nan 8.370 nan 0.000 0.564 4 A N -0.830 121.988 122.820 -0.003 0.000 1.969 4 A HA -0.043 4.278 4.320 0.001 0.000 0.218 4 A C 1.932 179.409 177.584 -0.178 0.000 1.169 4 A CA 0.873 52.825 52.037 -0.143 0.000 0.635 4 A CB -1.032 17.802 19.000 -0.276 0.000 0.810 4 A HN 0.520 nan 8.150 nan 0.000 0.445 5 F N 0.084 120.043 119.950 0.014 0.000 2.128 5 F HA 0.005 4.532 4.527 0.001 0.000 0.295 5 F C 2.784 178.587 175.800 0.005 0.000 1.100 5 F CA 0.958 58.965 58.000 0.010 0.000 1.260 5 F CB -0.596 38.408 39.000 0.008 0.000 1.009 5 F HN 0.228 nan 8.300 nan 0.000 0.476 6 A N 0.074 123.015 122.820 0.201 0.000 1.933 6 A HA -0.230 4.090 4.320 0.001 0.000 0.218 6 A C 2.156 179.774 177.584 0.057 0.000 1.175 6 A CA 1.895 53.994 52.037 0.103 0.000 0.628 6 A CB -0.755 18.291 19.000 0.076 0.000 0.814 6 A HN 0.350 nan 8.150 nan 0.000 0.444 7 K N -0.240 120.185 120.400 0.041 0.000 2.032 7 K HA -0.109 4.211 4.320 0.001 0.000 0.209 7 K C 1.717 178.324 176.600 0.013 0.000 1.048 7 K CA 1.787 58.084 56.287 0.017 0.000 0.927 7 K CB -0.371 32.131 32.500 0.003 0.000 0.712 7 K HN 0.184 nan 8.250 nan 0.000 0.441 8 V N 0.415 120.337 119.914 0.013 0.000 2.287 8 V HA -0.248 3.873 4.120 0.001 0.000 0.248 8 V C 2.295 178.404 176.094 0.025 0.000 1.053 8 V CA 1.739 64.048 62.300 0.015 0.000 1.027 8 V CB -0.354 31.478 31.823 0.015 0.000 0.646 8 V HN 0.198 nan 8.190 nan 0.000 0.447 9 V N 0.298 120.236 119.914 0.040 0.000 2.332 9 V HA -0.304 3.817 4.120 0.001 0.000 0.248 9 V C 2.692 178.788 176.094 0.004 0.000 1.055 9 V CA 2.235 64.550 62.300 0.024 0.000 1.038 9 V CB -1.075 30.768 31.823 0.033 0.000 0.651 9 V HN 0.581 nan 8.190 nan 0.000 0.450 10 A N -1.082 121.743 122.820 0.007 0.000 1.930 10 A HA -0.252 4.069 4.320 0.001 0.000 0.217 10 A C 2.151 179.732 177.584 -0.005 0.000 1.175 10 A CA 1.711 53.747 52.037 -0.001 0.000 0.627 10 A CB -0.414 18.587 19.000 0.002 0.000 0.815 10 A HN 0.637 nan 8.150 nan 0.000 0.443 11 Q N -0.556 119.244 119.800 -0.000 0.000 2.084 11 Q HA -0.083 4.257 4.340 0.001 0.000 0.202 11 Q C 2.389 178.387 176.000 -0.004 0.000 0.978 11 Q CA 1.379 57.181 55.803 -0.001 0.000 0.844 11 Q CB -0.372 28.367 28.738 0.002 0.000 0.898 11 Q HN 0.679 nan 8.270 nan 0.000 0.426 12 A N 1.058 123.876 122.820 -0.004 0.000 1.930 12 A HA -0.223 4.098 4.320 0.001 0.000 0.217 12 A C 1.676 179.241 177.584 -0.032 0.000 1.175 12 A CA 1.738 53.769 52.037 -0.011 0.000 0.627 12 A CB -0.508 18.488 19.000 -0.006 0.000 0.815 12 A HN 0.361 nan 8.150 nan 0.000 0.443 13 D N -0.185 120.192 120.400 -0.038 0.000 2.144 13 D HA -0.010 4.631 4.640 0.001 0.000 0.200 13 D C 1.955 178.233 176.300 -0.037 0.000 0.978 13 D CA 1.368 55.337 54.000 -0.052 0.000 0.833 13 D CB -0.161 40.611 40.800 -0.047 0.000 0.961 13 D HN 0.333 nan 8.370 nan 0.000 0.470 14 A N 0.020 122.826 122.820 -0.023 0.000 2.070 14 A HA -0.116 4.205 4.320 0.001 0.000 0.220 14 A C 2.045 179.621 177.584 -0.013 0.000 1.159 14 A CA 1.051 53.078 52.037 -0.016 0.000 0.656 14 A CB -0.320 18.673 19.000 -0.010 0.000 0.800 14 A HN 0.244 nan 8.150 nan 0.000 0.453 15 R N -1.707 118.785 120.500 -0.013 0.000 2.312 15 R HA 0.254 4.594 4.340 0.001 0.000 0.205 15 R C 1.116 177.411 176.300 -0.009 0.000 0.904 15 R CA 0.453 56.549 56.100 -0.006 0.000 1.052 15 R CB 0.098 30.399 30.300 0.002 0.000 1.014 15 R HN 0.602 nan 8.270 nan 0.000 0.503 16 G N 2.043 110.826 108.800 -0.027 0.000 2.198 16 G HA2 -0.297 3.663 3.960 0.001 0.000 0.260 16 G HA3 -0.297 3.663 3.960 0.001 0.000 0.260 16 G C -0.369 174.502 174.900 -0.047 0.000 1.025 16 G CA 0.225 45.300 45.100 -0.043 0.000 0.769 16 G HN 0.389 nan 8.290 nan 0.000 0.507 17 E N -1.137 119.037 120.200 -0.044 0.000 2.207 17 E HA 0.628 4.978 4.350 0.001 0.000 0.270 17 E C -0.064 176.514 176.600 -0.036 0.000 0.927 17 E CA -1.040 55.367 56.400 0.012 0.000 0.799 17 E CB 1.132 30.863 29.700 0.052 0.000 1.172 17 E HN 0.142 nan 8.360 nan 0.000 0.404 18 F N 1.221 121.177 119.950 0.010 0.000 2.450 18 F HA 0.077 4.605 4.527 0.002 0.000 0.339 18 F C 0.532 176.340 175.800 0.014 0.000 1.146 18 F CA -0.482 57.525 58.000 0.012 0.000 1.267 18 F CB 0.311 39.317 39.000 0.010 0.000 1.178 18 F HN 0.214 nan 8.300 nan 0.000 0.585 19 L N 2.037 123.377 121.223 0.196 0.000 2.416 19 L HA 0.131 4.472 4.340 0.001 0.000 0.272 19 L C 0.470 177.411 176.870 0.118 0.000 1.161 19 L CA 0.192 55.106 54.840 0.123 0.000 0.845 19 L CB 0.599 42.718 42.059 0.101 0.000 1.119 19 L HN 0.712 nan 8.230 nan 0.000 0.464 20 S N 2.238 117.986 115.700 0.080 0.000 2.614 20 S HA 0.181 4.651 4.470 0.001 0.000 0.265 20 S C 1.088 175.717 174.600 0.049 0.000 1.303 20 S CA -0.601 57.634 58.200 0.058 0.000 1.000 20 S CB 0.519 63.745 63.200 0.043 0.000 0.935 20 S HN 0.608 nan 8.310 nan 0.000 0.551 21 N N 1.257 119.978 118.700 0.034 0.000 2.149 21 N HA -0.102 4.639 4.740 0.001 0.000 0.188 21 N C 1.659 177.187 175.510 0.030 0.000 1.019 21 N CA 1.760 54.828 53.050 0.030 0.000 0.857 21 N CB -1.096 37.402 38.487 0.018 0.000 0.997 21 N HN 0.762 nan 8.380 nan 0.000 0.426 22 T N 1.649 116.219 114.554 0.026 0.000 2.746 22 T HA -0.127 4.224 4.350 0.001 0.000 0.267 22 T C 1.918 176.634 174.700 0.026 0.000 1.039 22 T CA 1.146 63.259 62.100 0.023 0.000 1.142 22 T CB -0.134 68.745 68.868 0.018 0.000 0.866 22 T HN 0.393 nan 8.240 nan 0.000 0.444 23 Q N 0.360 120.180 119.800 0.032 0.000 2.119 23 Q HA 0.042 4.383 4.340 0.001 0.000 0.201 23 Q C 2.361 178.390 176.000 0.049 0.000 0.972 23 Q CA 1.008 56.832 55.803 0.036 0.000 0.847 23 Q CB -0.370 28.393 28.738 0.041 0.000 0.903 23 Q HN 0.467 nan 8.270 nan 0.000 0.433 24 L N 0.635 121.893 121.223 0.057 0.000 2.141 24 L HA -0.191 4.149 4.340 0.001 0.000 0.209 24 L C 1.692 178.600 176.870 0.064 0.000 1.094 24 L CA 0.739 55.621 54.840 0.070 0.000 0.763 24 L CB -0.332 41.766 42.059 0.064 0.000 0.908 24 L HN 0.168 nan 8.230 nan 0.000 0.437 25 D N 0.442 120.870 120.400 0.046 0.000 2.097 25 D HA -0.159 4.482 4.640 0.001 0.000 0.195 25 D C 2.284 178.607 176.300 0.038 0.000 0.989 25 D CA 1.564 55.588 54.000 0.039 0.000 0.827 25 D CB -0.097 40.719 40.800 0.027 0.000 0.966 25 D HN 0.284 nan 8.370 nan 0.000 0.456 26 A N 0.825 123.662 122.820 0.028 0.000 1.940 26 A HA -0.145 4.175 4.320 0.001 0.000 0.219 26 A C 2.398 179.989 177.584 0.012 0.000 1.176 26 A CA 1.001 53.044 52.037 0.010 0.000 0.631 26 A CB -0.763 18.234 19.000 -0.005 0.000 0.814 26 A HN 0.220 nan 8.150 nan 0.000 0.446 27 L N -0.685 120.569 121.223 0.051 0.000 2.093 27 L HA -0.144 4.196 4.340 0.001 0.000 0.208 27 L C 2.834 179.833 176.870 0.216 0.000 1.085 27 L CA 1.419 56.340 54.840 0.135 0.000 0.755 27 L CB -0.666 41.548 42.059 0.258 0.000 0.904 27 L HN 0.336 nan 8.230 nan 0.000 0.435 28 S N 0.118 115.901 115.700 0.140 0.000 2.359 28 S HA -0.236 4.234 4.470 0.001 0.000 0.224 28 S C 1.957 176.616 174.600 0.098 0.000 1.035 28 S CA 1.724 59.992 58.200 0.114 0.000 1.018 28 S CB -0.195 63.048 63.200 0.071 0.000 0.876 28 S HN 0.244 nan 8.310 nan 0.000 0.448 29 K N 1.679 122.118 120.400 0.066 0.000 2.097 29 K HA 0.074 4.395 4.320 0.001 0.000 0.206 29 K C 1.946 178.576 176.600 0.049 0.000 1.049 29 K CA 1.401 57.715 56.287 0.045 0.000 0.933 29 K CB -0.435 32.078 32.500 0.021 0.000 0.717 29 K HN 0.328 nan 8.250 nan 0.000 0.442 30 M N -0.258 119.368 119.600 0.043 0.000 2.159 30 M HA -0.164 4.317 4.480 0.001 0.000 0.263 30 M C 1.982 178.379 176.300 0.161 0.000 1.063 30 M CA 1.390 56.709 55.300 0.033 0.000 1.110 30 M CB -0.281 32.211 32.600 -0.179 0.000 1.374 30 M HN -0.030 nan 8.290 nan 0.000 0.411 31 V N 0.479 120.535 119.914 0.236 0.000 2.407 31 V HA -0.242 3.879 4.120 0.001 0.000 0.248 31 V C 2.534 178.692 176.094 0.107 0.000 1.055 31 V CA 2.151 64.565 62.300 0.190 0.000 1.049 31 V CB -1.007 30.906 31.823 0.150 0.000 0.662 31 V HN 0.610 nan 8.190 nan 0.000 0.455 32 S N -0.054 115.696 115.700 0.083 0.000 2.423 32 S HA -0.142 4.328 4.470 0.001 0.000 0.231 32 S C 1.534 176.165 174.600 0.051 0.000 1.014 32 S CA 1.030 59.264 58.200 0.056 0.000 0.965 32 S CB -0.303 62.924 63.200 0.044 0.000 0.785 32 S HN 0.628 nan 8.310 nan 0.000 0.495 33 E N 1.239 121.474 120.200 0.058 0.000 2.476 33 E HA 0.207 4.557 4.350 0.001 0.000 0.191 33 E C 1.800 178.437 176.600 0.062 0.000 1.064 33 E CA 0.514 56.944 56.400 0.051 0.000 0.866 33 E CB -0.464 29.260 29.700 0.040 0.000 0.952 33 E HN 0.658 nan 8.360 nan 0.000 0.492 34 G N 1.975 110.820 108.800 0.075 0.000 2.404 34 G HA2 -0.261 3.699 3.960 0.001 0.000 0.215 34 G HA3 -0.261 3.699 3.960 0.001 0.000 0.215 34 G C 1.552 176.488 174.900 0.060 0.000 1.174 34 G CA 0.307 45.456 45.100 0.082 0.000 0.780 34 G HN 0.206 nan 8.290 nan 0.000 0.537 35 N N 0.834 119.563 118.700 0.048 0.000 2.104 35 N HA -0.071 4.670 4.740 0.001 0.000 0.190 35 N C 2.191 177.725 175.510 0.039 0.000 1.024 35 N CA 0.984 54.057 53.050 0.038 0.000 0.853 35 N CB -0.246 38.259 38.487 0.031 0.000 1.008 35 N HN 0.379 nan 8.380 nan 0.000 0.424 36 K N 0.653 121.076 120.400 0.040 0.000 2.063 36 K HA -0.113 4.208 4.320 0.001 0.000 0.208 36 K C 2.126 178.755 176.600 0.048 0.000 1.048 36 K CA 0.835 57.145 56.287 0.039 0.000 0.928 36 K CB -0.087 32.435 32.500 0.037 0.000 0.713 36 K HN 0.160 nan 8.250 nan 0.000 0.442 37 R N 1.271 121.804 120.500 0.056 0.000 2.075 37 R HA -0.069 4.271 4.340 0.001 0.000 0.232 37 R C 2.268 178.605 176.300 0.063 0.000 1.126 37 R CA 0.937 57.077 56.100 0.067 0.000 0.963 37 R CB -0.150 30.197 30.300 0.077 0.000 0.858 37 R HN 0.126 nan 8.270 nan 0.000 0.435 38 L N 0.615 121.872 121.223 0.055 0.000 2.046 38 L HA -0.198 4.142 4.340 0.001 0.000 0.208 38 L C 2.002 178.898 176.870 0.043 0.000 1.077 38 L CA 1.201 56.070 54.840 0.048 0.000 0.747 38 L CB -0.512 41.571 42.059 0.040 0.000 0.896 38 L HN 0.234 nan 8.230 nan 0.000 0.432 39 D N -0.155 120.269 120.400 0.040 0.000 2.104 39 D HA -0.170 4.471 4.640 0.001 0.000 0.194 39 D C 2.312 178.638 176.300 0.043 0.000 0.994 39 D CA 1.306 55.328 54.000 0.037 0.000 0.830 39 D CB -0.132 40.688 40.800 0.033 0.000 0.959 39 D HN 0.110 nan 8.370 nan 0.000 0.452 40 V N 0.950 120.895 119.914 0.052 0.000 2.287 40 V HA -0.234 3.886 4.120 0.001 0.000 0.248 40 V C 2.730 178.865 176.094 0.068 0.000 1.053 40 V CA 1.195 63.534 62.300 0.065 0.000 1.027 40 V CB -0.512 31.359 31.823 0.080 0.000 0.646 40 V HN 0.049 nan 8.190 nan 0.000 0.447 41 V N 0.651 120.604 119.914 0.065 0.000 2.295 41 V HA -0.282 3.838 4.120 0.001 0.000 0.246 41 V C 2.341 178.464 176.094 0.047 0.000 1.049 41 V CA 2.483 64.818 62.300 0.058 0.000 1.024 41 V CB -1.069 30.788 31.823 0.057 0.000 0.648 41 V HN 0.668 nan 8.190 nan 0.000 0.447 42 N N 0.286 119.011 118.700 0.042 0.000 2.120 42 N HA -0.180 4.561 4.740 0.001 0.000 0.188 42 N C 1.971 177.500 175.510 0.032 0.000 1.024 42 N CA 1.661 54.731 53.050 0.033 0.000 0.852 42 N CB -0.193 38.311 38.487 0.029 0.000 1.003 42 N HN 0.389 nan 8.380 nan 0.000 0.424 43 R N -0.302 120.219 120.500 0.036 0.000 2.075 43 R HA 0.080 4.420 4.340 0.001 0.000 0.232 43 R C 2.256 178.579 176.300 0.037 0.000 1.126 43 R CA 1.242 57.362 56.100 0.033 0.000 0.963 43 R CB -0.267 30.053 30.300 0.033 0.000 0.858 43 R HN 0.312 nan 8.270 nan 0.000 0.435 44 I N 0.003 120.604 120.570 0.052 0.000 2.179 44 I HA -0.261 3.910 4.170 0.001 0.000 0.242 44 I C 2.029 178.173 176.117 0.044 0.000 1.088 44 I CA 1.391 62.730 61.300 0.065 0.000 1.357 44 I CB -0.329 37.732 38.000 0.101 0.000 1.051 44 I HN 0.192 nan 8.210 nan 0.000 0.409 45 T N -0.138 114.436 114.554 0.033 0.000 2.746 45 T HA -0.142 4.209 4.350 0.001 0.000 0.267 45 T C 1.993 176.703 174.700 0.016 0.000 1.039 45 T CA 1.678 63.789 62.100 0.018 0.000 1.142 45 T CB -0.168 68.711 68.868 0.018 0.000 0.866 45 T HN 0.244 nan 8.240 nan 0.000 0.444 46 S N 1.448 117.160 115.700 0.019 0.000 2.507 46 S HA 0.021 4.492 4.470 0.001 0.000 0.235 46 S C 1.441 176.050 174.600 0.014 0.000 0.988 46 S CA 0.533 58.742 58.200 0.016 0.000 0.944 46 S CB -0.120 63.089 63.200 0.016 0.000 0.762 46 S HN 0.472 nan 8.310 nan 0.000 0.526 47 N N 0.315 119.026 118.700 0.017 0.000 2.235 47 N HA 0.310 5.051 4.740 0.001 0.000 0.231 47 N C 1.153 176.673 175.510 0.016 0.000 1.177 47 N CA 0.318 53.377 53.050 0.015 0.000 0.874 47 N CB 0.603 39.099 38.487 0.015 0.000 1.097 47 N HN 0.289 nan 8.380 nan 0.000 0.518 48 A N 0.710 123.540 122.820 0.016 0.000 1.902 48 A HA -0.111 4.209 4.320 0.001 0.000 0.217 48 A C 2.372 179.963 177.584 0.013 0.000 1.181 48 A CA 1.588 53.634 52.037 0.015 0.000 0.623 48 A CB -0.356 18.645 19.000 0.002 0.000 0.818 48 A HN 0.184 nan 8.150 nan 0.000 0.443 49 S N -0.166 115.539 115.700 0.009 0.000 2.356 49 S HA -0.057 4.413 4.470 0.001 0.000 0.223 49 S C 2.309 176.915 174.600 0.009 0.000 1.032 49 S CA 1.285 59.491 58.200 0.010 0.000 1.005 49 S CB -0.485 62.721 63.200 0.010 0.000 0.867 49 S HN 0.810 nan 8.310 nan 0.000 0.449 50 A N 1.126 123.951 122.820 0.007 0.000 1.969 50 A HA 0.030 4.351 4.320 0.001 0.000 0.218 50 A C 2.052 179.635 177.584 -0.002 0.000 1.169 50 A CA 0.925 52.964 52.037 0.003 0.000 0.635 50 A CB -0.646 18.355 19.000 0.002 0.000 0.810 50 A HN 0.475 nan 8.150 nan 0.000 0.445 51 I N -0.547 120.024 120.570 0.003 0.000 2.179 51 I HA -0.228 3.943 4.170 0.001 0.000 0.242 51 I C 2.362 178.477 176.117 -0.003 0.000 1.088 51 I CA 1.228 62.529 61.300 0.000 0.000 1.357 51 I CB -0.312 37.701 38.000 0.022 0.000 1.051 51 I HN 0.163 nan 8.210 nan 0.000 0.409 52 V N 0.305 120.223 119.914 0.007 0.000 2.270 52 V HA -0.272 3.849 4.120 0.001 0.000 0.245 52 V C 2.493 178.577 176.094 -0.017 0.000 1.043 52 V CA 2.501 64.804 62.300 0.004 0.000 1.014 52 V CB -0.895 30.938 31.823 0.016 0.000 0.645 52 V HN 0.451 nan 8.190 nan 0.000 0.447 53 T N 0.472 115.024 114.554 -0.004 0.000 2.708 53 T HA -0.160 4.191 4.350 0.001 0.000 0.266 53 T C 1.814 176.498 174.700 -0.026 0.000 1.037 53 T CA 1.696 63.795 62.100 -0.001 0.000 1.146 53 T CB -0.374 68.503 68.868 0.015 0.000 0.865 53 T HN 0.416 nan 8.240 nan 0.000 0.435 54 N N 1.462 120.144 118.700 -0.029 0.000 2.188 54 N HA 0.058 4.798 4.740 0.001 0.000 0.184 54 N C 2.071 177.535 175.510 -0.076 0.000 1.018 54 N CA 1.156 54.182 53.050 -0.041 0.000 0.858 54 N CB -0.605 37.863 38.487 -0.031 0.000 0.989 54 N HN 0.420 nan 8.380 nan 0.000 0.426 55 A N 0.872 123.640 122.820 -0.087 0.000 1.902 55 A HA 0.053 4.374 4.320 0.001 0.000 0.217 55 A C 2.331 179.782 177.584 -0.223 0.000 1.181 55 A CA 1.853 53.816 52.037 -0.122 0.000 0.623 55 A CB -0.768 18.178 19.000 -0.090 0.000 0.818 55 A HN 0.308 nan 8.150 nan 0.000 0.443 56 A N -0.396 122.266 122.820 -0.263 0.000 1.873 56 A HA -0.120 4.201 4.320 0.001 0.000 0.215 56 A C 2.241 179.385 177.584 -0.732 0.000 1.186 56 A CA 1.600 53.285 52.037 -0.586 0.000 0.616 56 A CB -0.524 18.267 19.000 -0.349 0.000 0.823 56 A HN 0.535 nan 8.150 nan 0.000 0.442 57 R N -0.294 120.052 120.500 -0.256 0.000 2.096 57 R HA -0.182 4.159 4.340 0.001 0.000 0.240 57 R C 2.288 178.529 176.300 -0.099 0.000 1.139 57 R CA 1.701 57.759 56.100 -0.069 0.000 0.952 57 R CB -0.434 29.867 30.300 0.002 0.000 0.854 57 R HN 0.448 nan 8.270 nan 0.000 0.436 58 A N 0.975 123.718 122.820 -0.130 0.000 1.902 58 A HA -0.164 4.156 4.320 0.001 0.000 0.217 58 A C 2.043 179.557 177.584 -0.118 0.000 1.181 58 A CA 1.290 53.270 52.037 -0.094 0.000 0.623 58 A CB -0.604 18.345 19.000 -0.085 0.000 0.818 58 A HN 0.408 nan 8.150 nan 0.000 0.443 59 L N -1.091 119.988 121.223 -0.239 0.000 1.989 59 L HA -0.122 4.218 4.340 0.001 0.000 0.211 59 L C 2.136 178.950 176.870 -0.094 0.000 1.071 59 L CA 2.156 56.856 54.840 -0.234 0.000 0.749 59 L CB -0.823 40.998 42.059 -0.396 0.000 0.890 59 L HN 0.335 nan 8.230 nan 0.000 0.431 60 F N -0.784 119.168 119.950 0.003 0.000 2.234 60 F HA -0.087 4.440 4.527 0.000 0.000 0.299 60 F C 2.958 178.761 175.800 0.004 0.000 1.087 60 F CA 1.138 59.142 58.000 0.005 0.000 1.340 60 F CB -1.680 37.326 39.000 0.010 0.000 1.031 60 F HN 0.197 nan 8.300 nan 0.000 0.500 61 S N -0.209 115.577 115.700 0.144 0.000 2.368 61 S HA -0.175 4.295 4.470 0.001 0.000 0.225 61 S C 1.999 176.632 174.600 0.055 0.000 1.030 61 S CA 1.511 59.760 58.200 0.081 0.000 0.999 61 S CB -0.217 63.009 63.200 0.042 0.000 0.844 61 S HN 0.474 nan 8.310 nan 0.000 0.459 62 E N 0.244 120.466 120.200 0.036 0.000 2.107 62 E HA -0.034 4.317 4.350 0.001 0.000 0.191 62 E C 0.601 177.224 176.600 0.037 0.000 0.982 62 E CA 0.684 57.098 56.400 0.023 0.000 0.809 62 E CB 0.003 29.704 29.700 0.002 0.000 0.756 62 E HN 0.602 nan 8.360 nan 0.000 0.459 63 Q N 0.582 120.422 119.800 0.066 0.000 2.849 63 Q HA 0.134 4.475 4.340 0.001 0.000 0.289 63 Q C -2.058 174.000 176.000 0.096 0.000 1.012 63 Q CA -1.421 54.425 55.803 0.072 0.000 0.899 63 Q CB 1.278 30.061 28.738 0.075 0.000 1.235 63 Q HN 0.099 nan 8.270 nan 0.000 0.457 64 P HA -0.195 nan 4.420 nan 0.000 0.222 64 P C 0.645 177.962 177.300 0.028 0.000 1.147 64 P CA 1.149 64.283 63.100 0.057 0.000 0.790 64 P CB 0.521 32.242 31.700 0.035 0.000 0.780 65 Q N -0.192 119.621 119.800 0.021 0.000 2.234 65 Q HA -0.076 4.264 4.340 0.001 0.000 0.206 65 Q C 2.317 178.318 176.000 0.002 0.000 0.980 65 Q CA 1.036 56.839 55.803 -0.000 0.000 0.869 65 Q CB -1.090 27.648 28.738 0.001 0.000 0.912 65 Q HN 0.296 nan 8.270 nan 0.000 0.436 66 L N -0.036 121.209 121.223 0.035 0.000 2.083 66 L HA -0.134 4.206 4.340 0.001 0.000 0.209 66 L C 2.028 178.879 176.870 -0.031 0.000 1.083 66 L CA 1.188 56.049 54.840 0.035 0.000 0.752 66 L CB -0.428 41.715 42.059 0.139 0.000 0.899 66 L HN 0.389 nan 8.230 nan 0.000 0.433 67 I N -4.435 116.098 120.570 -0.061 0.000 3.854 67 I HA 0.090 4.261 4.170 0.001 0.000 0.312 67 I C 0.876 176.997 176.117 0.006 0.000 1.273 67 I CA -0.239 61.005 61.300 -0.092 0.000 1.298 67 I CB -0.080 37.787 38.000 -0.221 0.000 1.071 67 I HN 0.079 nan 8.210 nan 0.000 0.428 68 Q N 2.807 122.577 119.800 -0.050 0.000 2.432 68 Q HA 0.211 4.551 4.340 0.001 0.000 0.264 68 Q C -2.178 173.609 176.000 -0.356 0.000 1.035 68 Q CA -1.658 54.065 55.803 -0.135 0.000 0.908 68 Q CB -0.068 28.605 28.738 -0.108 0.000 1.280 68 Q HN 0.108 nan 8.270 nan 0.000 0.455 69 P HA -0.103 nan 4.420 nan 0.000 0.264 69 P C 0.379 177.325 177.300 -0.589 0.000 1.183 69 P CA 1.333 63.707 63.100 -1.210 0.000 0.763 69 P CB 0.372 31.595 31.700 -0.797 0.000 0.807 70 G N 1.691 110.210 108.800 -0.468 0.000 2.217 70 G HA2 -0.174 3.786 3.960 0.001 0.000 0.246 70 G HA3 -0.174 3.786 3.960 0.001 0.000 0.246 70 G C 0.673 175.536 174.900 -0.061 0.000 0.990 70 G CA -0.103 44.907 45.100 -0.150 0.000 0.627 70 G HN 0.885 nan 8.290 nan 0.000 0.522 74 Y N 2.549 122.770 120.300 -0.132 0.000 2.326 74 Y HA 0.448 4.999 4.550 0.002 0.000 0.333 74 Y C 0.879 176.729 175.900 -0.084 0.000 1.240 74 Y CA 1.400 59.431 58.100 -0.116 0.000 1.365 74 Y CB 0.598 39.008 38.460 -0.083 0.000 1.289 74 Y HN 1.438 nan 8.280 nan 0.000 0.548 75 T N 1.207 115.149 114.554 -1.019 0.000 0.541 75 T HA -0.215 4.136 4.350 0.001 0.000 0.774 75 T C 0.074 174.576 174.700 -0.330 0.000 0.992 75 T CA 0.571 62.267 62.100 -0.674 0.000 4.077 75 T CB -1.352 67.254 68.868 -0.438 0.000 2.303 75 T HN 0.970 nan 8.240 nan 0.000 0.398 76 N N 0.704 119.256 118.700 -0.246 0.000 2.270 76 N HA -0.053 4.688 4.740 0.001 0.000 0.181 76 N C 2.183 177.633 175.510 -0.100 0.000 1.016 76 N CA 0.760 53.723 53.050 -0.146 0.000 0.870 76 N CB -0.126 38.295 38.487 -0.110 0.000 0.979 76 N HN 0.597 nan 8.380 nan 0.000 0.431 77 R N 1.679 122.120 120.500 -0.098 0.000 2.073 77 R HA -0.038 4.303 4.340 0.001 0.000 0.234 77 R C 1.890 178.162 176.300 -0.046 0.000 1.134 77 R CA 1.250 57.315 56.100 -0.058 0.000 0.952 77 R CB 0.026 30.297 30.300 -0.049 0.000 0.850 77 R HN 0.220 nan 8.270 nan 0.000 0.433 78 R N -0.074 120.386 120.500 -0.066 0.000 2.075 78 R HA -0.136 4.205 4.340 0.001 0.000 0.232 78 R C 2.341 178.618 176.300 -0.038 0.000 1.126 78 R CA 1.695 57.769 56.100 -0.042 0.000 0.963 78 R CB -0.380 29.896 30.300 -0.040 0.000 0.858 78 R HN 0.200 nan 8.270 nan 0.000 0.435 79 M N 0.905 120.459 119.600 -0.077 0.000 2.149 79 M HA -0.105 4.375 4.480 0.001 0.000 0.261 79 M C 2.043 178.349 176.300 0.010 0.000 1.064 79 M CA 1.774 57.036 55.300 -0.064 0.000 1.102 79 M CB -0.270 32.252 32.600 -0.129 0.000 1.369 79 M HN 0.129 nan 8.290 nan 0.000 0.408 80 A N -0.234 122.584 122.820 -0.004 0.000 1.873 80 A HA 0.112 4.433 4.320 0.001 0.000 0.215 80 A C 2.417 180.023 177.584 0.038 0.000 1.186 80 A CA 1.966 54.014 52.037 0.018 0.000 0.616 80 A CB -1.495 17.506 19.000 0.003 0.000 0.823 80 A HN 0.658 nan 8.150 nan 0.000 0.442 81 A N -0.870 121.970 122.820 0.032 0.000 1.892 81 A HA -0.272 4.048 4.320 0.001 0.000 0.218 81 A C 2.448 180.075 177.584 0.072 0.000 1.188 81 A CA 1.940 54.007 52.037 0.050 0.000 0.631 81 A CB -1.501 17.524 19.000 0.043 0.000 0.822 81 A HN 0.862 nan 8.150 nan 0.000 0.447 82 C N -0.493 118.852 119.300 0.075 0.000 2.436 82 C HA -0.046 4.415 4.460 0.001 0.000 0.277 82 C C 2.630 177.696 174.990 0.127 0.000 1.241 82 C CA 1.194 60.278 59.018 0.110 0.000 1.721 82 C CB -1.639 26.196 27.740 0.159 0.000 2.043 82 C HN 0.591 nan 8.230 nan 0.000 0.472 83 L N 0.871 122.175 121.223 0.135 0.000 2.081 83 L HA -0.183 4.158 4.340 0.001 0.000 0.212 83 L C 3.044 179.960 176.870 0.076 0.000 1.080 83 L CA 2.162 57.066 54.840 0.106 0.000 0.754 83 L CB -0.860 41.258 42.059 0.098 0.000 0.893 83 L HN 0.462 nan 8.230 nan 0.000 0.433 84 R N 0.161 120.704 120.500 0.072 0.000 2.092 84 R HA -0.169 4.171 4.340 0.001 0.000 0.231 84 R C 1.652 178.000 176.300 0.079 0.000 1.119 84 R CA 1.800 57.939 56.100 0.064 0.000 0.970 84 R CB -0.170 30.166 30.300 0.059 0.000 0.864 84 R HN 0.305 nan 8.270 nan 0.000 0.440 85 D N 0.426 120.886 120.400 0.100 0.000 2.117 85 D HA -0.148 4.493 4.640 0.001 0.000 0.197 85 D C 2.001 178.367 176.300 0.110 0.000 0.987 85 D CA 1.239 55.317 54.000 0.130 0.000 0.829 85 D CB -0.069 40.839 40.800 0.180 0.000 0.961 85 D HN 0.181 nan 8.370 nan 0.000 0.460 86 M N 0.467 120.120 119.600 0.089 0.000 2.108 86 M HA -0.125 4.356 4.480 0.001 0.000 0.261 86 M C 1.969 178.302 176.300 0.056 0.000 1.066 86 M CA 1.352 56.694 55.300 0.070 0.000 1.107 86 M CB -0.881 31.746 32.600 0.044 0.000 1.356 86 M HN 0.131 nan 8.290 nan 0.000 0.406 87 E N 0.458 120.684 120.200 0.044 0.000 2.051 87 E HA -0.137 4.214 4.350 0.001 0.000 0.192 87 E C 2.075 178.671 176.600 -0.007 0.000 0.991 87 E CA 1.134 57.543 56.400 0.015 0.000 0.799 87 E CB -0.191 29.516 29.700 0.013 0.000 0.748 87 E HN 0.457 nan 8.360 nan 0.000 0.449 88 I N 1.034 121.623 120.570 0.031 0.000 2.163 88 I HA -0.300 3.871 4.170 0.001 0.000 0.243 88 I C 2.402 178.572 176.117 0.089 0.000 1.085 88 I CA 1.205 62.544 61.300 0.064 0.000 1.347 88 I CB -0.292 37.791 38.000 0.139 0.000 1.044 88 I HN 0.104 nan 8.210 nan 0.000 0.408 89 I N 0.117 120.736 120.570 0.082 0.000 2.208 89 I HA -0.306 3.864 4.170 0.001 0.000 0.245 89 I C 2.492 178.587 176.117 -0.035 0.000 1.097 89 I CA 1.253 62.587 61.300 0.056 0.000 1.363 89 I CB -0.305 37.737 38.000 0.071 0.000 1.051 89 I HN 0.249 nan 8.210 nan 0.000 0.413 90 L N 0.902 122.104 121.223 -0.035 0.000 2.093 90 L HA -0.163 4.177 4.340 0.001 0.000 0.208 90 L C 2.601 179.341 176.870 -0.217 0.000 1.085 90 L CA 1.632 56.427 54.840 -0.076 0.000 0.755 90 L CB -0.607 41.473 42.059 0.035 0.000 0.904 90 L HN 0.075 nan 8.230 nan 0.000 0.435 91 R N -1.656 118.676 120.500 -0.281 0.000 2.080 91 R HA -0.246 4.094 4.340 0.001 0.000 0.236 91 R C 2.297 177.994 176.300 -1.005 0.000 1.137 91 R CA 2.339 58.081 56.100 -0.596 0.000 0.943 91 R CB -0.647 29.303 30.300 -0.584 0.000 0.846 91 R HN 0.412 nan 8.270 nan 0.000 0.431 92 Y N -0.164 119.786 120.300 -0.583 0.000 2.274 92 Y HA -0.170 4.380 4.550 -0.001 0.000 0.290 92 Y C 2.288 177.974 175.900 -0.356 0.000 1.145 92 Y CA 1.205 59.029 58.100 -0.461 0.000 1.203 92 Y CB -0.260 38.082 38.460 -0.196 0.000 0.984 92 Y HN -0.076 nan 8.280 nan 0.000 0.533 93 V N -0.332 119.429 119.914 -0.255 0.000 2.343 93 V HA -0.307 3.814 4.120 0.001 0.000 0.247 93 V C 2.456 178.362 176.094 -0.315 0.000 1.051 93 V CA 2.089 64.170 62.300 -0.365 0.000 1.036 93 V CB -1.052 30.360 31.823 -0.685 0.000 0.654 93 V HN 0.589 nan 8.190 nan 0.000 0.451 94 S N -0.568 114.959 115.700 -0.289 0.000 2.382 94 S HA -0.236 4.235 4.470 0.001 0.000 0.228 94 S C 2.036 176.612 174.600 -0.040 0.000 1.027 94 S CA 1.515 59.621 58.200 -0.157 0.000 0.991 94 S CB -0.649 62.465 63.200 -0.144 0.000 0.823 94 S HN 0.536 nan 8.310 nan 0.000 0.469 95 Y N 2.371 122.583 120.300 -0.148 0.000 2.181 95 Y HA 0.137 4.687 4.550 0.000 0.000 0.288 95 Y C 3.105 178.904 175.900 -0.168 0.000 1.146 95 Y CA -0.066 57.957 58.100 -0.129 0.000 1.164 95 Y CB -1.556 36.843 38.460 -0.103 0.000 0.982 95 Y HN 0.414 nan 8.280 nan 0.000 0.515 96 A N 0.206 122.953 122.820 -0.121 0.000 1.940 96 A HA -0.165 4.156 4.320 0.001 0.000 0.219 96 A C 2.353 179.648 177.584 -0.481 0.000 1.176 96 A CA 1.763 53.525 52.037 -0.458 0.000 0.631 96 A CB -1.119 17.337 19.000 -0.908 0.000 0.814 96 A HN 0.453 nan 8.150 nan 0.000 0.446 97 I N -1.093 119.321 120.570 -0.262 0.000 2.252 97 I HA -0.204 3.967 4.170 0.001 0.000 0.245 97 I C 2.278 178.424 176.117 0.049 0.000 1.102 97 I CA 1.100 62.412 61.300 0.021 0.000 1.385 97 I CB -0.229 37.831 38.000 0.099 0.000 1.064 97 I HN 0.308 nan 8.210 nan 0.000 0.414 98 I N 1.039 121.630 120.570 0.035 0.000 2.493 98 I HA -0.172 3.999 4.170 0.001 0.000 0.254 98 I C 2.372 178.523 176.117 0.057 0.000 1.160 98 I CA 1.227 62.561 61.300 0.056 0.000 1.445 98 I CB -0.426 37.608 38.000 0.056 0.000 1.086 98 I HN 0.121 nan 8.210 nan 0.000 0.433 99 A N -0.210 122.623 122.820 0.023 0.000 2.072 99 A HA 0.304 4.624 4.320 0.001 0.000 0.216 99 A C 1.968 179.575 177.584 0.039 0.000 1.156 99 A CA 0.703 52.758 52.037 0.030 0.000 0.701 99 A CB -1.036 17.960 19.000 -0.007 0.000 0.816 99 A HN 0.710 nan 8.150 nan 0.000 0.458 100 G N -0.787 108.039 108.800 0.044 0.000 2.225 100 G HA2 -0.230 3.730 3.960 0.001 0.000 0.267 100 G HA3 -0.230 3.730 3.960 0.001 0.000 0.267 100 G C -0.193 174.763 174.900 0.094 0.000 1.024 100 G CA 0.853 46.008 45.100 0.090 0.000 0.784 100 G HN 0.807 nan 8.290 nan 0.000 0.507 101 D N -2.190 118.231 120.400 0.037 0.000 2.886 101 D HA 0.523 5.164 4.640 0.001 0.000 0.216 101 D C 1.025 177.284 176.300 -0.069 0.000 1.256 101 D CA 0.216 54.239 54.000 0.039 0.000 0.844 101 D CB 0.648 41.458 40.800 0.017 0.000 1.669 101 D HN 0.266 nan 8.370 nan 0.000 0.513 102 S N 0.966 116.682 115.700 0.027 0.000 2.593 102 S HA -0.034 4.437 4.470 0.001 0.000 0.217 102 S C 1.762 176.348 174.600 -0.025 0.000 0.966 102 S CA 0.794 58.973 58.200 -0.035 0.000 0.914 102 S CB -0.207 63.084 63.200 0.151 0.000 0.776 102 S HN 0.430 nan 8.310 nan 0.000 0.523 103 S N 1.564 117.258 115.700 -0.010 0.000 2.370 103 S HA -0.117 4.353 4.470 0.001 0.000 0.226 103 S C 1.777 176.370 174.600 -0.012 0.000 1.033 103 S CA 1.070 59.266 58.200 -0.008 0.000 1.011 103 S CB -1.202 61.997 63.200 -0.002 0.000 0.852 103 S HN 0.438 nan 8.310 nan 0.000 0.457 104 V N 1.369 121.285 119.914 0.004 0.000 2.392 104 V HA -0.094 4.027 4.120 0.001 0.000 0.249 104 V C 2.336 178.457 176.094 0.045 0.000 1.059 104 V CA 2.021 64.353 62.300 0.054 0.000 1.051 104 V CB -0.541 31.355 31.823 0.122 0.000 0.658 104 V HN 0.580 nan 8.190 nan 0.000 0.455 105 L N 0.467 121.697 121.223 0.011 0.000 2.072 105 L HA -0.066 4.275 4.340 0.001 0.000 0.205 105 L C 2.172 178.976 176.870 -0.111 0.000 1.079 105 L CA 2.381 57.195 54.840 -0.044 0.000 0.752 105 L CB -1.030 40.993 42.059 -0.060 0.000 0.906 105 L HN 0.368 nan 8.230 nan 0.000 0.436 106 D N -0.109 120.250 120.400 -0.068 0.000 2.097 106 D HA -0.176 4.465 4.640 0.001 0.000 0.195 106 D C 1.699 177.941 176.300 -0.096 0.000 0.989 106 D CA 1.609 55.568 54.000 -0.068 0.000 0.827 106 D CB -0.307 40.473 40.800 -0.032 0.000 0.966 106 D HN 0.410 nan 8.370 nan 0.000 0.456 107 D N 0.319 120.668 120.400 -0.086 0.000 2.149 107 D HA -0.036 4.604 4.640 0.001 0.000 0.201 107 D C 1.784 178.005 176.300 -0.131 0.000 0.972 107 D CA 0.755 54.705 54.000 -0.084 0.000 0.835 107 D CB -0.010 40.761 40.800 -0.049 0.000 0.966 107 D HN 0.223 nan 8.370 nan 0.000 0.476 108 R N -1.104 119.268 120.500 -0.214 0.000 2.397 108 R HA 0.258 4.599 4.340 0.001 0.000 0.241 108 R C 1.227 177.173 176.300 -0.590 0.000 0.914 108 R CA -0.040 55.868 56.100 -0.320 0.000 1.071 108 R CB 0.716 30.880 30.300 -0.226 0.000 1.116 108 R HN 0.171 nan 8.270 nan 0.000 0.524 109 C N -1.042 117.936 119.300 -0.537 0.000 2.947 109 C HA 0.284 4.744 4.460 0.001 0.000 0.453 109 C C 1.776 176.603 174.990 -0.273 0.000 1.467 109 C CA -0.173 58.533 59.018 -0.519 0.000 2.442 109 C CB -0.238 27.106 27.740 -0.660 0.000 2.794 109 C HN 0.337 nan 8.230 nan 0.000 0.543 110 L N 1.615 122.711 121.223 -0.210 0.000 2.209 110 L HA 0.153 4.493 4.340 0.001 0.000 0.207 110 L C 0.165 176.957 176.870 -0.130 0.000 1.094 110 L CA 0.553 55.306 54.840 -0.144 0.000 0.790 110 L CB -0.802 41.201 42.059 -0.092 0.000 0.932 110 L HN 0.371 nan 8.230 nan 0.000 0.447 111 N N 1.348 119.975 118.700 -0.123 0.000 2.414 111 N HA 0.150 4.891 4.740 0.001 0.000 0.268 111 N C 1.056 176.504 175.510 -0.104 0.000 1.286 111 N CA 1.205 54.197 53.050 -0.096 0.000 0.896 111 N CB 0.701 39.139 38.487 -0.082 0.000 1.093 111 N HN 0.366 nan 8.380 nan 0.000 0.480 112 G N 1.427 110.171 108.800 -0.093 0.000 2.176 112 G HA2 -0.298 3.663 3.960 0.001 0.000 0.253 112 G HA3 -0.298 3.663 3.960 0.001 0.000 0.253 112 G C 0.819 175.636 174.900 -0.139 0.000 0.979 112 G CA 0.286 45.330 45.100 -0.095 0.000 0.641 112 G HN 0.511 nan 8.290 nan 0.000 0.530 113 L N 1.000 122.108 121.223 -0.192 0.000 2.072 113 L HA 0.316 4.657 4.340 0.001 0.000 0.205 113 L C 2.687 179.328 176.870 -0.383 0.000 1.079 113 L CA 2.698 57.330 54.840 -0.347 0.000 0.752 113 L CB -0.618 41.213 42.059 -0.381 0.000 0.906 113 L HN 0.403 nan 8.230 nan 0.000 0.436 114 R N -0.468 119.919 120.500 -0.188 0.000 2.096 114 R HA -0.242 4.099 4.340 0.001 0.000 0.240 114 R C 2.014 178.299 176.300 -0.025 0.000 1.139 114 R CA 2.041 58.105 56.100 -0.060 0.000 0.952 114 R CB -0.086 30.207 30.300 -0.012 0.000 0.854 114 R HN 0.377 nan 8.270 nan 0.000 0.436 115 E N -0.490 119.681 120.200 -0.049 0.000 2.077 115 E HA -0.114 4.236 4.350 0.001 0.000 0.193 115 E C 1.986 178.580 176.600 -0.010 0.000 0.989 115 E CA 1.967 58.355 56.400 -0.020 0.000 0.800 115 E CB -0.364 29.318 29.700 -0.029 0.000 0.746 115 E HN 0.324 nan 8.360 nan 0.000 0.452 116 T N 0.383 114.898 114.554 -0.065 0.000 2.635 116 T HA -0.192 4.159 4.350 0.001 0.000 0.267 116 T C 1.412 176.168 174.700 0.093 0.000 1.040 116 T CA 1.521 63.597 62.100 -0.041 0.000 1.156 116 T CB -0.492 68.290 68.868 -0.144 0.000 0.863 116 T HN 0.146 nan 8.240 nan 0.000 0.430 117 Y N 1.819 122.125 120.300 0.010 0.000 2.224 117 Y HA -0.068 4.483 4.550 0.001 0.000 0.289 117 Y C 2.665 178.573 175.900 0.015 0.000 1.146 117 Y CA 0.316 58.425 58.100 0.015 0.000 1.182 117 Y CB -0.969 37.501 38.460 0.018 0.000 0.983 117 Y HN 0.380 nan 8.280 nan 0.000 0.524 118 Q N -0.806 119.099 119.800 0.175 0.000 2.119 118 Q HA -0.111 4.230 4.340 0.001 0.000 0.201 118 Q C 2.522 178.568 176.000 0.075 0.000 0.972 118 Q CA 1.284 57.147 55.803 0.101 0.000 0.847 118 Q CB -0.250 28.528 28.738 0.067 0.000 0.903 118 Q HN 0.457 nan 8.270 nan 0.000 0.433 119 A N 0.501 123.363 122.820 0.071 0.000 1.930 119 A HA -0.096 4.224 4.320 0.001 0.000 0.217 119 A C 1.889 179.508 177.584 0.058 0.000 1.175 119 A CA 0.959 53.027 52.037 0.052 0.000 0.627 119 A CB -0.353 18.670 19.000 0.040 0.000 0.815 119 A HN 0.282 nan 8.150 nan 0.000 0.443 120 L N -1.189 120.085 121.223 0.085 0.000 2.492 120 L HA 0.189 4.530 4.340 0.001 0.000 0.223 120 L C 1.678 178.582 176.870 0.055 0.000 1.132 120 L CA 0.549 55.434 54.840 0.075 0.000 0.850 120 L CB -0.210 41.914 42.059 0.108 0.000 0.966 120 L HN 0.544 nan 8.230 nan 0.000 0.454 121 G N 0.489 109.322 108.800 0.056 0.000 2.179 121 G HA2 -0.254 3.706 3.960 0.001 0.000 0.257 121 G HA3 -0.254 3.706 3.960 0.001 0.000 0.257 121 G C 0.226 175.128 174.900 0.004 0.000 1.010 121 G CA 0.145 45.264 45.100 0.032 0.000 0.736 121 G HN 0.122 nan 8.290 nan 0.000 0.513 122 V N 2.401 122.307 119.914 -0.013 0.000 2.508 122 V HA 0.320 4.440 4.120 0.001 0.000 0.281 122 V C -1.010 174.985 176.094 -0.166 0.000 1.041 122 V CA -0.888 61.318 62.300 -0.158 0.000 1.016 122 V CB 1.230 32.807 31.823 -0.410 0.000 0.984 122 V HN 0.282 nan 8.190 nan 0.000 0.478 123 P HA 0.104 nan 4.420 nan 0.000 0.268 123 P C 1.090 178.331 177.300 -0.099 0.000 1.485 123 P CA 0.138 63.193 63.100 -0.075 0.000 1.102 123 P CB 0.734 32.409 31.700 -0.042 0.000 1.501 124 G N 3.973 112.756 108.800 -0.028 0.000 2.469 124 G HA2 -0.337 3.624 3.960 0.001 0.000 0.219 124 G HA3 -0.337 3.624 3.960 0.001 0.000 0.219 124 G C 1.528 176.462 174.900 0.056 0.000 1.150 124 G CA 0.820 45.966 45.100 0.076 0.000 0.763 124 G HN 0.492 nan 8.290 nan 0.000 0.561 125 A N 0.551 123.392 122.820 0.036 0.000 1.933 125 A HA 0.025 4.346 4.320 0.001 0.000 0.218 125 A C 2.704 180.299 177.584 0.018 0.000 1.175 125 A CA 2.263 54.319 52.037 0.031 0.000 0.628 125 A CB -0.463 18.551 19.000 0.024 0.000 0.814 125 A HN 0.333 nan 8.150 nan 0.000 0.444 126 S N -0.430 115.271 115.700 0.001 0.000 2.387 126 S HA -0.090 4.381 4.470 0.001 0.000 0.226 126 S C 1.889 176.486 174.600 -0.006 0.000 1.026 126 S CA 1.176 59.376 58.200 -0.001 0.000 0.972 126 S CB -0.459 62.744 63.200 0.005 0.000 0.814 126 S HN 0.359 nan 8.310 nan 0.000 0.477 127 V N 2.581 122.483 119.914 -0.020 0.000 2.282 127 V HA -0.300 3.821 4.120 0.001 0.000 0.249 127 V C 2.728 178.853 176.094 0.052 0.000 1.057 127 V CA 1.896 64.203 62.300 0.012 0.000 1.032 127 V CB -1.397 30.445 31.823 0.032 0.000 0.645 127 V HN 0.559 nan 8.190 nan 0.000 0.447 128 A N -0.508 122.349 122.820 0.061 0.000 1.948 128 A HA -0.185 4.136 4.320 0.001 0.000 0.220 128 A C 2.405 180.013 177.584 0.040 0.000 1.177 128 A CA 2.253 54.328 52.037 0.064 0.000 0.636 128 A CB -0.702 18.332 19.000 0.058 0.000 0.815 128 A HN 0.361 nan 8.150 nan 0.000 0.449 129 V N -0.313 119.611 119.914 0.017 0.000 2.307 129 V HA -0.147 3.973 4.120 0.001 0.000 0.245 129 V C 2.834 178.915 176.094 -0.021 0.000 1.045 129 V CA 1.884 64.181 62.300 -0.005 0.000 1.024 129 V CB -1.388 30.427 31.823 -0.013 0.000 0.651 129 V HN 0.616 nan 8.190 nan 0.000 0.449 130 G N -0.014 108.770 108.800 -0.027 0.000 2.476 130 G HA2 -0.240 3.720 3.960 0.001 0.000 0.218 130 G HA3 -0.240 3.720 3.960 0.001 0.000 0.218 130 G C 1.680 176.580 174.900 0.000 0.000 1.164 130 G CA 1.422 46.495 45.100 -0.047 0.000 0.768 130 G HN 0.382 nan 8.290 nan 0.000 0.560 131 V N 0.841 120.789 119.914 0.056 0.000 2.343 131 V HA -0.149 3.972 4.120 0.001 0.000 0.247 131 V C 2.790 178.940 176.094 0.094 0.000 1.051 131 V CA 2.028 64.409 62.300 0.135 0.000 1.036 131 V CB -0.402 31.526 31.823 0.175 0.000 0.654 131 V HN 0.324 nan 8.190 nan 0.000 0.451 132 E N 0.144 120.365 120.200 0.034 0.000 2.153 132 E HA -0.186 4.164 4.350 0.001 0.000 0.194 132 E C 2.245 178.783 176.600 -0.103 0.000 0.988 132 E CA 0.891 57.273 56.400 -0.031 0.000 0.811 132 E CB -0.225 29.467 29.700 -0.013 0.000 0.746 132 E HN 0.536 nan 8.360 nan 0.000 0.466 133 K N 0.177 120.526 120.400 -0.085 0.000 2.103 133 K HA 0.046 4.367 4.320 0.001 0.000 0.204 133 K C 2.185 178.697 176.600 -0.147 0.000 1.052 133 K CA 0.600 56.823 56.287 -0.107 0.000 0.945 133 K CB -0.208 32.238 32.500 -0.090 0.000 0.722 133 K HN 0.216 nan 8.250 nan 0.000 0.443 134 M N 0.815 120.337 119.600 -0.131 0.000 2.175 134 M HA -0.139 4.342 4.480 0.001 0.000 0.264 134 M C 2.334 178.324 176.300 -0.517 0.000 1.063 134 M CA 1.364 56.573 55.300 -0.151 0.000 1.119 134 M CB -0.331 32.309 32.600 0.066 0.000 1.377 134 M HN 0.066 nan 8.290 nan 0.000 0.415 135 K N 0.690 120.600 120.400 -0.816 0.000 2.032 135 K HA -0.219 4.101 4.320 0.001 0.000 0.209 135 K C 1.308 177.533 176.600 -0.626 0.000 1.048 135 K CA 1.935 57.437 56.287 -1.307 0.000 0.927 135 K CB -0.011 32.049 32.500 -0.733 0.000 0.712 135 K HN 0.215 nan 8.250 nan 0.000 0.441 136 D N 0.005 120.195 120.400 -0.349 0.000 2.117 136 D HA -0.120 4.520 4.640 0.001 0.000 0.198 136 D C 2.126 178.323 176.300 -0.172 0.000 0.982 136 D CA 1.627 55.503 54.000 -0.207 0.000 0.828 136 D CB -0.235 40.481 40.800 -0.139 0.000 0.967 136 D HN 0.362 nan 8.370 nan 0.000 0.464 137 S N 0.928 116.525 115.700 -0.171 0.000 2.355 137 S HA -0.084 4.386 4.470 0.001 0.000 0.222 137 S C 2.256 176.793 174.600 -0.104 0.000 1.031 137 S CA 1.329 59.461 58.200 -0.113 0.000 0.993 137 S CB -0.512 62.635 63.200 -0.089 0.000 0.859 137 S HN 0.214 nan 8.310 nan 0.000 0.453 138 A N 2.355 125.083 122.820 -0.153 0.000 1.892 138 A HA -0.002 4.318 4.320 0.001 0.000 0.218 138 A C 2.323 179.882 177.584 -0.042 0.000 1.188 138 A CA 1.688 53.685 52.037 -0.067 0.000 0.631 138 A CB -0.864 18.129 19.000 -0.012 0.000 0.822 138 A HN 0.565 nan 8.150 nan 0.000 0.447 139 I N -0.447 120.061 120.570 -0.103 0.000 2.252 139 I HA -0.226 3.944 4.170 0.001 0.000 0.245 139 I C 2.950 179.047 176.117 -0.033 0.000 1.102 139 I CA 1.371 62.644 61.300 -0.046 0.000 1.385 139 I CB -1.204 36.754 38.000 -0.070 0.000 1.064 139 I HN 0.392 nan 8.210 nan 0.000 0.414 140 A N 1.006 123.796 122.820 -0.050 0.000 1.933 140 A HA -0.163 4.157 4.320 0.001 0.000 0.218 140 A C 2.321 179.894 177.584 -0.018 0.000 1.175 140 A CA 1.346 53.363 52.037 -0.034 0.000 0.628 140 A CB -0.579 18.396 19.000 -0.041 0.000 0.814 140 A HN 0.348 nan 8.150 nan 0.000 0.444 141 I N -0.585 119.976 120.570 -0.016 0.000 2.193 141 I HA -0.196 3.975 4.170 0.001 0.000 0.240 141 I C 2.982 179.105 176.117 0.011 0.000 1.084 141 I CA 0.942 62.241 61.300 -0.001 0.000 1.365 141 I CB -0.332 37.670 38.000 0.003 0.000 1.064 141 I HN 0.325 nan 8.210 nan 0.000 0.410 142 A N 0.054 122.886 122.820 0.021 0.000 1.948 142 A HA -0.277 4.043 4.320 0.001 0.000 0.220 142 A C 1.989 179.587 177.584 0.023 0.000 1.177 142 A CA 2.100 54.156 52.037 0.033 0.000 0.636 142 A CB -0.848 18.184 19.000 0.053 0.000 0.815 142 A HN 0.560 nan 8.150 nan 0.000 0.449 143 N N -0.192 118.516 118.700 0.013 0.000 2.268 143 N HA -0.028 4.713 4.740 0.001 0.000 0.204 143 N C -0.641 174.872 175.510 0.004 0.000 1.124 143 N CA -0.160 52.895 53.050 0.009 0.000 0.838 143 N CB 0.027 38.517 38.487 0.004 0.000 0.994 143 N HN 0.310 nan 8.380 nan 0.000 0.489 144 D N 1.887 122.290 120.400 0.005 0.000 2.434 144 D HA 0.006 4.646 4.640 0.001 0.000 0.252 144 D C -1.352 174.951 176.300 0.005 0.000 1.185 144 D CA -1.467 52.535 54.000 0.002 0.000 0.886 144 D CB 1.392 42.194 40.800 0.003 0.000 1.148 144 D HN 0.251 nan 8.370 nan 0.000 0.483 145 P HA -0.039 nan 4.420 nan 0.000 0.237 145 P C 0.403 177.705 177.300 0.005 0.000 1.178 145 P CA 0.083 63.186 63.100 0.004 0.000 0.766 145 P CB 0.360 32.061 31.700 0.002 0.000 0.876 146 S N -0.157 115.546 115.700 0.004 0.000 2.545 146 S HA 0.467 4.937 4.470 0.001 0.000 0.275 146 S C 1.220 175.823 174.600 0.006 0.000 1.299 146 S CA 0.408 58.611 58.200 0.004 0.000 1.048 146 S CB -0.573 62.629 63.200 0.003 0.000 0.938 146 S HN 0.400 nan 8.310 nan 0.000 0.496 147 G N 3.193 111.997 108.800 0.006 0.000 2.160 147 G HA2 -0.206 3.754 3.960 0.001 0.000 0.244 147 G HA3 -0.206 3.754 3.960 0.001 0.000 0.244 147 G C -0.225 174.680 174.900 0.009 0.000 1.022 147 G CA 0.538 45.642 45.100 0.007 0.000 0.741 147 G HN 0.944 nan 8.290 nan 0.000 0.508 148 I N -1.026 119.549 120.570 0.009 0.000 2.984 148 I HA 0.524 4.695 4.170 0.001 0.000 0.303 148 I C 0.083 176.206 176.117 0.010 0.000 1.381 148 I CA -0.768 60.539 61.300 0.011 0.000 0.988 148 I CB 1.646 39.654 38.000 0.013 0.000 1.307 148 I HN 0.007 nan 8.210 nan 0.000 0.460 149 T N 3.424 117.984 114.554 0.011 0.000 2.853 149 T HA 0.153 4.504 4.350 0.001 0.000 0.298 149 T C -0.166 174.540 174.700 0.010 0.000 0.978 149 T CA 0.043 62.149 62.100 0.010 0.000 1.152 149 T CB 0.086 68.960 68.868 0.011 0.000 0.914 149 T HN 0.569 nan 8.240 nan 0.000 0.539 150 T N 3.538 118.097 114.554 0.008 0.000 2.888 150 T HA 0.527 4.878 4.350 0.001 0.000 0.301 150 T C 0.745 175.450 174.700 0.009 0.000 1.001 150 T CA -0.284 61.821 62.100 0.008 0.000 1.147 150 T CB 0.667 69.539 68.868 0.006 0.000 0.931 150 T HN 0.867 nan 8.240 nan 0.000 0.541 151 G N 1.651 110.456 108.800 0.009 0.000 2.488 151 G HA2 0.456 4.417 3.960 0.001 0.000 0.301 151 G HA3 0.456 4.417 3.960 0.001 0.000 0.301 151 G C -2.023 172.883 174.900 0.009 0.000 1.339 151 G CA -0.841 44.265 45.100 0.010 0.000 0.803 151 G HN 0.609 nan 8.290 nan 0.000 0.482 152 D N -1.024 119.382 120.400 0.009 0.000 2.329 152 D HA 0.480 5.120 4.640 0.001 0.000 0.232 152 D C 0.600 176.906 176.300 0.010 0.000 1.088 152 D CA -0.439 53.566 54.000 0.008 0.000 0.835 152 D CB 0.844 41.647 40.800 0.006 0.000 1.078 152 D HN 0.342 nan 8.370 nan 0.000 0.495 153 C N 2.999 122.306 119.300 0.011 0.000 2.778 153 C HA 0.116 4.577 4.460 0.001 0.000 0.294 153 C C 2.285 177.282 174.990 0.011 0.000 1.331 153 C CA 0.211 59.238 59.018 0.015 0.000 1.741 153 C CB -1.713 26.039 27.740 0.020 0.000 2.106 153 C HN 0.775 nan 8.230 nan 0.000 0.603 154 S N 2.468 118.171 115.700 0.006 0.000 2.365 154 S HA -0.223 4.248 4.470 0.001 0.000 0.225 154 S C 2.084 176.682 174.600 -0.002 0.000 1.039 154 S CA 1.684 59.884 58.200 0.000 0.000 1.033 154 S CB -0.560 62.638 63.200 -0.002 0.000 0.887 154 S HN 0.648 nan 8.310 nan 0.000 0.447 155 A N 1.856 124.675 122.820 -0.002 0.000 1.908 155 A HA 0.013 4.334 4.320 0.001 0.000 0.218 155 A C 2.300 179.879 177.584 -0.008 0.000 1.181 155 A CA 1.693 53.725 52.037 -0.008 0.000 0.627 155 A CB -0.918 18.079 19.000 -0.005 0.000 0.818 155 A HN 0.472 nan 8.150 nan 0.000 0.445 156 L N -0.890 120.338 121.223 0.007 0.000 2.046 156 L HA -0.108 4.232 4.340 0.001 0.000 0.208 156 L C 2.513 179.395 176.870 0.021 0.000 1.077 156 L CA 1.734 56.587 54.840 0.022 0.000 0.747 156 L CB -0.848 41.234 42.059 0.038 0.000 0.896 156 L HN 0.327 nan 8.230 nan 0.000 0.432 157 M N -1.333 118.277 119.600 0.017 0.000 2.229 157 M HA -0.069 4.412 4.480 0.001 0.000 0.264 157 M C 2.361 178.663 176.300 0.003 0.000 1.063 157 M CA 1.457 56.770 55.300 0.021 0.000 1.114 157 M CB -1.536 31.071 32.600 0.012 0.000 1.387 157 M HN 0.281 nan 8.290 nan 0.000 0.420 158 A N -0.015 122.795 122.820 -0.017 0.000 1.902 158 A HA -0.194 4.127 4.320 0.001 0.000 0.217 158 A C 2.201 179.735 177.584 -0.084 0.000 1.181 158 A CA 1.894 53.908 52.037 -0.039 0.000 0.623 158 A CB -0.702 18.275 19.000 -0.038 0.000 0.818 158 A HN 0.575 nan 8.150 nan 0.000 0.443 159 E N -0.163 119.975 120.200 -0.102 0.000 2.047 159 E HA -0.114 4.237 4.350 0.001 0.000 0.191 159 E C 1.957 178.342 176.600 -0.358 0.000 0.987 159 E CA 1.325 57.584 56.400 -0.236 0.000 0.799 159 E CB -0.116 29.502 29.700 -0.138 0.000 0.752 159 E HN 0.306 nan 8.360 nan 0.000 0.449 160 V N 1.052 120.926 119.914 -0.067 0.000 2.282 160 V HA -0.279 3.842 4.120 0.001 0.000 0.249 160 V C 2.479 178.674 176.094 0.169 0.000 1.057 160 V CA 2.074 64.454 62.300 0.134 0.000 1.032 160 V CB -1.227 30.728 31.823 0.219 0.000 0.645 160 V HN 0.532 nan 8.190 nan 0.000 0.447 161 G N 0.294 109.148 108.800 0.090 0.000 2.574 161 G HA2 -0.413 3.548 3.960 0.001 0.000 0.220 161 G HA3 -0.413 3.548 3.960 0.001 0.000 0.220 161 G C 1.790 176.727 174.900 0.062 0.000 1.173 161 G CA 2.284 47.439 45.100 0.091 0.000 0.772 161 G HN 0.607 nan 8.290 nan 0.000 0.585 162 T N -1.622 112.862 114.554 -0.116 0.000 2.759 162 T HA -0.193 4.158 4.350 0.001 0.000 0.269 162 T C 2.139 176.789 174.700 -0.084 0.000 1.042 162 T CA 1.650 63.657 62.100 -0.156 0.000 1.140 162 T CB -0.484 68.214 68.868 -0.283 0.000 0.864 162 T HN 0.324 nan 8.240 nan 0.000 0.455 163 Y N 0.816 121.144 120.300 0.046 0.000 2.163 163 Y HA 0.167 4.718 4.550 0.002 0.000 0.288 163 Y C 2.250 178.125 175.900 -0.042 0.000 1.136 163 Y CA -0.061 58.019 58.100 -0.033 0.000 1.147 163 Y CB -1.245 37.142 38.460 -0.121 0.000 0.987 163 Y HN 0.191 nan 8.280 nan 0.000 0.509 164 F N 0.647 120.690 119.950 0.155 0.000 2.095 164 F HA -0.223 4.306 4.527 0.002 0.000 0.298 164 F C 2.116 177.950 175.800 0.057 0.000 1.104 164 F CA 1.743 59.795 58.000 0.087 0.000 1.232 164 F CB -0.556 38.476 39.000 0.054 0.000 0.987 164 F HN 0.033 nan 8.300 nan 0.000 0.475 165 D N -0.355 120.180 120.400 0.226 0.000 2.144 165 D HA -0.177 4.463 4.640 0.001 0.000 0.199 165 D C 2.271 178.629 176.300 0.096 0.000 0.984 165 D CA 0.982 55.056 54.000 0.124 0.000 0.834 165 D CB -0.444 40.399 40.800 0.070 0.000 0.955 165 D HN 0.193 nan 8.370 nan 0.000 0.465 166 R N 0.679 121.236 120.500 0.095 0.000 2.083 166 R HA -0.123 4.218 4.340 0.001 0.000 0.237 166 R C 2.144 178.482 176.300 0.064 0.000 1.137 166 R CA 1.591 57.736 56.100 0.075 0.000 0.951 166 R CB -0.178 30.181 30.300 0.099 0.000 0.851 166 R HN 0.110 nan 8.270 nan 0.000 0.434 167 A N 0.670 123.533 122.820 0.072 0.000 1.865 167 A HA -0.140 4.180 4.320 0.001 0.000 0.217 167 A C 2.396 180.027 177.584 0.079 0.000 1.191 167 A CA 1.850 53.922 52.037 0.059 0.000 0.623 167 A CB -1.031 18.001 19.000 0.053 0.000 0.826 167 A HN 0.554 nan 8.150 nan 0.000 0.444 168 A N -1.110 121.772 122.820 0.103 0.000 1.908 168 A HA -0.110 4.210 4.320 0.001 0.000 0.218 168 A C 2.305 179.933 177.584 0.073 0.000 1.181 168 A CA 2.392 54.486 52.037 0.095 0.000 0.627 168 A CB -1.355 17.703 19.000 0.095 0.000 0.818 168 A HN 0.451 nan 8.150 nan 0.000 0.445 169 T N 0.280 114.871 114.554 0.061 0.000 2.746 169 T HA -0.033 4.317 4.350 0.001 0.000 0.267 169 T C 2.189 176.913 174.700 0.041 0.000 1.039 169 T CA 1.584 63.712 62.100 0.046 0.000 1.142 169 T CB -0.430 68.460 68.868 0.038 0.000 0.866 169 T HN 0.609 nan 8.240 nan 0.000 0.444 170 A N 1.605 124.447 122.820 0.036 0.000 1.972 170 A HA 0.127 4.448 4.320 0.001 0.000 0.219 170 A C 1.626 179.224 177.584 0.023 0.000 1.169 170 A CA 1.101 53.147 52.037 0.016 0.000 0.635 170 A CB -0.940 18.058 19.000 -0.004 0.000 0.810 170 A HN 0.466 nan 8.150 nan 0.000 0.446 171 V N 0.000 119.953 119.914 0.065 0.000 2.409 171 V HA 0.000 4.121 4.120 0.001 0.000 0.244 171 V CA 0.000 62.380 62.300 0.134 0.000 1.235 171 V CB 0.000 31.975 31.823 0.253 0.000 1.184 171 V HN 0.000 nan 8.190 nan 0.000 0.556