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 3ipr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLGIVIATHG ALSDGAKDAA TVIMGATENI ETVNLNSGDD VQALGGQIKT DATA SEQUENCE AIENVQQGDG VLVMVDLLSA SPYNQAVLVI NELEPALQKK IFVVSGTNLP DATA SEQUENCE MVLEAINHQL LGTPIAEAAQ AIVAQGKESV QAWDISMTSF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 L N 3.947 125.173 121.223 0.005 0.000 2.525 2 L HA 0.578 4.918 4.340 -0.000 0.000 0.278 2 L C 0.057 176.933 176.870 0.009 0.000 1.218 2 L CA 1.247 56.090 54.840 0.005 0.000 0.878 2 L CB 0.718 42.780 42.059 0.005 0.000 1.127 2 L HN 0.696 nan 8.230 nan 0.000 0.492 3 G N 5.919 114.725 108.800 0.010 0.000 2.389 3 G HA2 0.645 4.605 3.960 -0.000 0.000 0.328 3 G HA3 0.645 4.605 3.960 -0.000 0.000 0.328 3 G C -0.980 173.929 174.900 0.016 0.000 1.133 3 G CA -0.656 44.451 45.100 0.012 0.000 0.891 3 G HN 0.690 nan 8.290 nan 0.000 0.485 4 I N 0.944 121.524 120.570 0.016 0.000 2.498 4 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 4 I C -0.812 175.314 176.117 0.017 0.000 1.032 4 I CA -0.968 60.344 61.300 0.019 0.000 1.073 4 I CB 2.573 40.585 38.000 0.021 0.000 1.251 4 I HN 0.068 nan 8.210 nan 0.000 0.426 5 V N 7.185 127.110 119.914 0.018 0.000 2.409 5 V HA 0.424 4.544 4.120 -0.000 0.000 0.290 5 V C -0.034 176.070 176.094 0.017 0.000 1.017 5 V CA -0.386 61.922 62.300 0.013 0.000 0.841 5 V CB 1.799 33.627 31.823 0.008 0.000 1.003 5 V HN 0.470 nan 8.190 nan 0.000 0.426 6 I N 4.547 125.127 120.570 0.016 0.000 2.312 6 I HA 0.672 4.842 4.170 -0.000 0.000 0.291 6 I C 0.456 176.581 176.117 0.014 0.000 1.031 6 I CA -0.171 61.142 61.300 0.021 0.000 1.293 6 I CB 1.380 39.393 38.000 0.022 0.000 1.403 6 I HN 0.638 nan 8.210 nan 0.000 0.484 7 A N 5.182 128.011 122.820 0.015 0.000 2.311 7 A HA 0.813 5.133 4.320 -0.000 0.000 0.306 7 A C -0.125 177.459 177.584 0.001 0.000 1.189 7 A CA -0.406 51.630 52.037 -0.001 0.000 0.791 7 A CB 1.133 20.126 19.000 -0.012 0.000 1.172 7 A HN 0.737 nan 8.150 nan 0.000 0.481 8 T N -0.520 114.027 114.554 -0.012 0.000 2.841 8 T HA 0.627 4.977 4.350 -0.000 0.000 0.296 8 T C -0.548 174.129 174.700 -0.037 0.000 1.166 8 T CA -0.677 61.426 62.100 0.006 0.000 1.007 8 T CB 0.548 69.451 68.868 0.059 0.000 1.253 8 T HN 0.576 nan 8.240 nan 0.000 0.511 9 H N 0.093 119.177 119.070 0.023 0.000 2.683 9 H HA 0.545 5.101 4.556 -0.000 0.000 0.339 9 H C 1.449 176.786 175.328 0.015 0.000 1.081 9 H CA 1.645 57.704 56.048 0.018 0.000 1.432 9 H CB 0.249 30.021 29.762 0.017 0.000 1.462 9 H HN 1.258 nan 8.280 nan 0.000 0.557 10 G N 1.237 110.105 108.800 0.113 0.000 2.601 10 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.261 10 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.261 10 G C 0.870 175.797 174.900 0.046 0.000 1.289 10 G CA 0.102 45.244 45.100 0.070 0.000 0.920 10 G HN 0.908 nan 8.290 nan 0.000 0.571 11 A N -1.000 121.842 122.820 0.037 0.000 2.259 11 A HA 0.454 4.774 4.320 -0.000 0.000 0.208 11 A C 2.270 179.871 177.584 0.028 0.000 1.201 11 A CA 1.657 53.710 52.037 0.027 0.000 0.824 11 A CB -0.186 18.827 19.000 0.021 0.000 0.838 11 A HN 1.634 nan 8.150 nan 0.000 0.485 12 L N 1.048 122.294 121.223 0.038 0.000 2.043 12 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 12 L C 2.732 179.621 176.870 0.031 0.000 1.075 12 L CA 2.907 57.770 54.840 0.038 0.000 0.752 12 L CB -0.838 41.252 42.059 0.053 0.000 0.891 12 L HN 0.531 nan 8.230 nan 0.000 0.432 13 S N -1.886 113.832 115.700 0.029 0.000 2.382 13 S HA -0.186 4.284 4.470 -0.000 0.000 0.228 13 S C 1.747 176.358 174.600 0.018 0.000 1.027 13 S CA 1.217 59.431 58.200 0.023 0.000 0.991 13 S CB -0.753 62.457 63.200 0.018 0.000 0.823 13 S HN 0.554 nan 8.310 nan 0.000 0.469 14 D N 1.700 122.110 120.400 0.016 0.000 2.183 14 D HA 0.044 4.684 4.640 -0.000 0.000 0.203 14 D C 2.099 178.407 176.300 0.013 0.000 0.969 14 D CA 1.196 55.203 54.000 0.013 0.000 0.842 14 D CB -0.659 40.148 40.800 0.011 0.000 0.957 14 D HN 0.599 nan 8.370 nan 0.000 0.484 15 G N 0.848 109.658 108.800 0.015 0.000 2.421 15 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.217 15 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.217 15 G C 1.698 176.606 174.900 0.013 0.000 1.143 15 G CA 0.828 45.936 45.100 0.013 0.000 0.784 15 G HN 0.331 nan 8.290 nan 0.000 0.541 16 A N 0.753 123.583 122.820 0.016 0.000 1.898 16 A HA 0.061 4.381 4.320 -0.000 0.000 0.216 16 A C 2.174 179.766 177.584 0.013 0.000 1.181 16 A CA 1.974 54.020 52.037 0.016 0.000 0.620 16 A CB -0.339 18.673 19.000 0.021 0.000 0.819 16 A HN 0.372 nan 8.150 nan 0.000 0.442 17 K N -0.363 120.045 120.400 0.013 0.000 2.103 17 K HA -0.195 4.125 4.320 -0.000 0.000 0.204 17 K C 1.702 178.306 176.600 0.007 0.000 1.052 17 K CA 1.634 57.927 56.287 0.010 0.000 0.945 17 K CB -0.187 32.319 32.500 0.010 0.000 0.722 17 K HN 0.431 nan 8.250 nan 0.000 0.443 18 D N 0.300 120.704 120.400 0.007 0.000 2.097 18 D HA -0.126 4.514 4.640 -0.000 0.000 0.195 18 D C 1.718 178.021 176.300 0.004 0.000 0.989 18 D CA 1.623 55.626 54.000 0.005 0.000 0.827 18 D CB -0.076 40.727 40.800 0.005 0.000 0.966 18 D HN 0.283 nan 8.370 nan 0.000 0.456 19 A N 0.624 123.447 122.820 0.005 0.000 1.883 19 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 19 A C 2.434 180.019 177.584 0.002 0.000 1.186 19 A CA 2.471 54.509 52.037 0.003 0.000 0.624 19 A CB -1.252 17.751 19.000 0.005 0.000 0.822 19 A HN 0.356 nan 8.150 nan 0.000 0.444 20 A N -1.285 121.538 122.820 0.004 0.000 1.972 20 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 20 A C 2.257 179.840 177.584 -0.000 0.000 1.169 20 A CA 2.217 54.255 52.037 0.002 0.000 0.635 20 A CB -1.082 17.921 19.000 0.005 0.000 0.810 20 A HN 0.446 nan 8.150 nan 0.000 0.446 21 T N -0.562 113.992 114.554 0.001 0.000 2.812 21 T HA -0.088 4.262 4.350 -0.000 0.000 0.264 21 T C 1.858 176.557 174.700 -0.002 0.000 1.042 21 T CA 1.386 63.485 62.100 -0.001 0.000 1.140 21 T CB -0.365 68.503 68.868 0.000 0.000 0.870 21 T HN 0.140 nan 8.240 nan 0.000 0.445 22 V N 1.200 121.113 119.914 -0.002 0.000 2.380 22 V HA -0.162 3.958 4.120 -0.000 0.000 0.251 22 V C 2.225 178.316 176.094 -0.005 0.000 1.063 22 V CA 1.571 63.869 62.300 -0.004 0.000 1.055 22 V CB -0.509 31.312 31.823 -0.004 0.000 0.657 22 V HN 0.475 nan 8.190 nan 0.000 0.455 23 I N -1.389 119.178 120.570 -0.006 0.000 2.385 23 I HA -0.120 4.050 4.170 -0.000 0.000 0.244 23 I C 2.138 178.250 176.117 -0.009 0.000 1.089 23 I CA 1.422 62.717 61.300 -0.008 0.000 1.410 23 I CB -0.120 37.875 38.000 -0.008 0.000 1.117 23 I HN 0.188 nan 8.210 nan 0.000 0.429 24 M N 0.021 119.616 119.600 -0.008 0.000 2.502 24 M HA 0.267 4.747 4.480 -0.000 0.000 0.243 24 M C 0.913 177.208 176.300 -0.008 0.000 1.130 24 M CA 0.280 55.574 55.300 -0.010 0.000 1.055 24 M CB 0.421 33.014 32.600 -0.011 0.000 1.457 24 M HN 0.411 nan 8.290 nan 0.000 0.488 25 G N 1.009 109.805 108.800 -0.006 0.000 2.660 25 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.215 25 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.215 25 G C -0.482 174.416 174.900 -0.004 0.000 1.345 25 G CA -0.640 44.457 45.100 -0.005 0.000 0.877 25 G HN 0.571 nan 8.290 nan 0.000 0.549 26 A N 0.443 123.261 122.820 -0.003 0.000 2.545 26 A HA 0.610 4.930 4.320 -0.000 0.000 0.253 26 A C 1.248 178.831 177.584 -0.002 0.000 1.074 26 A CA 1.791 53.827 52.037 -0.002 0.000 0.760 26 A CB -0.513 18.485 19.000 -0.002 0.000 1.005 26 A HN 2.373 nan 8.150 nan 0.000 0.506 27 T N 0.579 115.132 114.554 -0.001 0.000 2.897 27 T HA 0.708 5.058 4.350 -0.000 0.000 0.278 27 T C -0.272 174.428 174.700 0.001 0.000 0.981 27 T CA -0.592 61.508 62.100 -0.000 0.000 0.973 27 T CB 1.482 70.351 68.868 0.002 0.000 1.092 27 T HN 0.738 nan 8.240 nan 0.000 0.543 28 E N -0.291 119.910 120.200 0.002 0.000 2.356 28 E HA 0.379 4.729 4.350 -0.000 0.000 0.275 28 E C -0.813 175.790 176.600 0.004 0.000 0.904 28 E CA -0.740 55.662 56.400 0.002 0.000 0.757 28 E CB 1.122 30.823 29.700 0.001 0.000 1.232 28 E HN 0.772 nan 8.360 nan 0.000 0.442 29 N N 1.739 120.441 118.700 0.004 0.000 2.754 29 N HA -0.166 4.574 4.740 -0.000 0.000 0.248 29 N C -1.521 173.993 175.510 0.007 0.000 1.093 29 N CA 0.898 53.951 53.050 0.005 0.000 0.699 29 N CB -1.024 37.467 38.487 0.006 0.000 1.016 29 N HN 0.454 nan 8.380 nan 0.000 0.552 30 I N 0.151 120.725 120.570 0.007 0.000 2.389 30 I HA 0.271 4.441 4.170 -0.000 0.000 0.288 30 I C 0.099 176.220 176.117 0.007 0.000 0.999 30 I CA -0.733 60.572 61.300 0.009 0.000 1.129 30 I CB 1.656 39.662 38.000 0.009 0.000 1.288 30 I HN -0.062 nan 8.210 nan 0.000 0.444 31 E N 4.437 124.642 120.200 0.007 0.000 2.191 31 E HA 0.458 4.808 4.350 -0.000 0.000 0.274 31 E C -0.656 175.948 176.600 0.006 0.000 0.948 31 E CA -0.367 56.036 56.400 0.005 0.000 0.802 31 E CB 2.529 32.231 29.700 0.004 0.000 1.137 31 E HN 0.625 nan 8.360 nan 0.000 0.397 32 T N -1.193 113.364 114.554 0.005 0.000 2.829 32 T HA 0.666 5.016 4.350 -0.000 0.000 0.280 32 T C -0.090 174.610 174.700 0.001 0.000 0.999 32 T CA -0.734 61.369 62.100 0.005 0.000 0.983 32 T CB 1.302 70.174 68.868 0.007 0.000 0.968 32 T HN 0.073 nan 8.240 nan 0.000 0.446 33 V N 2.688 122.601 119.914 -0.002 0.000 2.864 33 V HA 0.653 4.773 4.120 -0.000 0.000 0.314 33 V C -0.701 175.385 176.094 -0.013 0.000 1.073 33 V CA -1.066 61.228 62.300 -0.010 0.000 0.956 33 V CB 2.200 34.013 31.823 -0.016 0.000 1.023 33 V HN 1.063 nan 8.190 nan 0.000 0.435 34 N N 1.769 120.458 118.700 -0.018 0.000 2.284 34 N HA 0.730 5.470 4.740 -0.000 0.000 0.289 34 N C -1.579 173.909 175.510 -0.036 0.000 1.179 34 N CA -0.621 52.417 53.050 -0.019 0.000 0.774 34 N CB 2.444 40.930 38.487 -0.002 0.000 1.548 34 N HN 0.539 nan 8.380 nan 0.000 0.473 35 L N 1.730 122.923 121.223 -0.051 0.000 2.377 35 L HA 0.547 4.887 4.340 -0.000 0.000 0.270 35 L C -1.362 175.511 176.870 0.004 0.000 0.991 35 L CA -0.366 54.437 54.840 -0.060 0.000 0.851 35 L CB 0.481 42.431 42.059 -0.182 0.000 1.218 35 L HN 0.533 nan 8.230 nan 0.000 0.420 36 N N 1.845 120.555 118.700 0.017 0.000 2.477 36 N HA 0.274 5.014 4.740 -0.000 0.000 0.284 36 N C -0.578 174.955 175.510 0.039 0.000 1.182 36 N CA -0.504 52.567 53.050 0.035 0.000 0.949 36 N CB 1.882 40.382 38.487 0.023 0.000 1.204 36 N HN 0.550 nan 8.380 nan 0.000 0.526 37 S N -0.410 115.315 115.700 0.041 0.000 2.575 37 S HA 0.235 4.705 4.470 -0.000 0.000 0.295 37 S C 1.288 175.904 174.600 0.026 0.000 1.267 37 S CA 1.168 59.389 58.200 0.036 0.000 1.074 37 S CB -0.713 62.504 63.200 0.028 0.000 0.829 37 S HN 0.783 nan 8.310 nan 0.000 0.497 38 G N 4.614 113.429 108.800 0.025 0.000 2.308 38 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.221 38 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.221 38 G C -0.172 174.737 174.900 0.015 0.000 1.032 38 G CA 0.046 45.157 45.100 0.018 0.000 0.623 38 G HN 0.707 nan 8.290 nan 0.000 0.506 39 D N 1.561 121.969 120.400 0.014 0.000 2.449 39 D HA 0.390 5.030 4.640 -0.000 0.000 0.236 39 D C 0.277 176.581 176.300 0.007 0.000 1.149 39 D CA 0.425 54.429 54.000 0.007 0.000 0.878 39 D CB 0.815 41.616 40.800 0.002 0.000 1.198 39 D HN 0.412 nan 8.370 nan 0.000 0.446 40 D N -0.165 120.237 120.400 0.003 0.000 2.256 40 D HA 0.088 4.728 4.640 -0.000 0.000 0.250 40 D C 1.408 177.708 176.300 -0.001 0.000 1.093 40 D CA -0.635 53.367 54.000 0.003 0.000 0.882 40 D CB 1.195 41.996 40.800 0.002 0.000 1.185 40 D HN 0.087 nan 8.370 nan 0.000 0.437 41 V N 1.733 121.648 119.914 0.001 0.000 2.515 41 V HA -0.184 3.936 4.120 -0.000 0.000 0.250 41 V C 1.764 177.853 176.094 -0.007 0.000 1.058 41 V CA 1.007 63.305 62.300 -0.004 0.000 1.064 41 V CB -0.660 31.165 31.823 0.004 0.000 0.675 41 V HN 0.501 nan 8.190 nan 0.000 0.461 42 Q N 1.501 121.299 119.800 -0.004 0.000 2.084 42 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 42 Q C 2.535 178.529 176.000 -0.009 0.000 0.978 42 Q CA 2.311 58.110 55.803 -0.006 0.000 0.844 42 Q CB -1.075 27.660 28.738 -0.003 0.000 0.898 42 Q HN 0.733 nan 8.270 nan 0.000 0.426 43 A N 1.096 123.911 122.820 -0.008 0.000 1.908 43 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 43 A C 2.181 179.757 177.584 -0.013 0.000 1.181 43 A CA 1.541 53.573 52.037 -0.009 0.000 0.627 43 A CB -0.745 18.251 19.000 -0.007 0.000 0.818 43 A HN 0.340 nan 8.150 nan 0.000 0.445 44 L N 0.031 121.243 121.223 -0.018 0.000 2.131 44 L HA -0.021 4.319 4.340 -0.000 0.000 0.210 44 L C 2.336 179.191 176.870 -0.025 0.000 1.092 44 L CA 2.111 56.936 54.840 -0.026 0.000 0.759 44 L CB -0.878 41.159 42.059 -0.037 0.000 0.903 44 L HN 0.305 nan 8.230 nan 0.000 0.435 45 G N -0.794 107.993 108.800 -0.021 0.000 2.480 45 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 45 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 45 G C 1.517 176.404 174.900 -0.020 0.000 1.200 45 G CA 0.610 45.697 45.100 -0.022 0.000 0.782 45 G HN 0.570 nan 8.290 nan 0.000 0.554 46 G N -0.059 108.732 108.800 -0.016 0.000 2.422 46 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 46 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 46 G C 1.817 176.709 174.900 -0.014 0.000 1.146 46 G CA 1.123 46.214 45.100 -0.014 0.000 0.769 46 G HN 0.518 nan 8.290 nan 0.000 0.547 47 Q N -0.324 119.467 119.800 -0.015 0.000 2.084 47 Q HA -0.018 4.322 4.340 -0.000 0.000 0.202 47 Q C 2.597 178.588 176.000 -0.015 0.000 0.978 47 Q CA 1.038 56.833 55.803 -0.014 0.000 0.844 47 Q CB -0.175 28.554 28.738 -0.016 0.000 0.898 47 Q HN 0.552 nan 8.270 nan 0.000 0.426 48 I N 0.539 121.097 120.570 -0.020 0.000 2.163 48 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 48 I C 2.493 178.599 176.117 -0.018 0.000 1.081 48 I CA 1.026 62.313 61.300 -0.021 0.000 1.353 48 I CB -0.341 37.642 38.000 -0.029 0.000 1.054 48 I HN 0.150 nan 8.210 nan 0.000 0.407 49 K N 0.783 121.171 120.400 -0.019 0.000 2.074 49 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 49 K C 2.053 178.646 176.600 -0.011 0.000 1.048 49 K CA 2.237 58.514 56.287 -0.016 0.000 0.926 49 K CB -0.112 32.378 32.500 -0.016 0.000 0.713 49 K HN 0.267 nan 8.250 nan 0.000 0.444 50 T N 0.583 115.131 114.554 -0.010 0.000 2.701 50 T HA -0.115 4.235 4.350 -0.000 0.000 0.263 50 T C 1.893 176.589 174.700 -0.005 0.000 1.040 50 T CA 1.370 63.465 62.100 -0.007 0.000 1.147 50 T CB -0.408 68.456 68.868 -0.007 0.000 0.865 50 T HN 0.437 nan 8.240 nan 0.000 0.426 51 A N 1.217 124.033 122.820 -0.006 0.000 1.917 51 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 51 A C 2.314 179.897 177.584 -0.002 0.000 1.182 51 A CA 1.482 53.517 52.037 -0.003 0.000 0.633 51 A CB -0.951 18.046 19.000 -0.004 0.000 0.819 51 A HN 0.535 nan 8.150 nan 0.000 0.448 52 I N -0.776 119.792 120.570 -0.004 0.000 2.208 52 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 52 I C 2.545 178.662 176.117 0.000 0.000 1.097 52 I CA 1.803 63.103 61.300 -0.001 0.000 1.363 52 I CB -0.395 37.602 38.000 -0.005 0.000 1.051 52 I HN 0.442 nan 8.210 nan 0.000 0.413 53 E N 0.591 120.790 120.200 -0.002 0.000 2.150 53 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 53 E C 1.640 178.240 176.600 0.000 0.000 0.985 53 E CA 0.759 57.158 56.400 -0.001 0.000 0.814 53 E CB -0.011 29.687 29.700 -0.003 0.000 0.752 53 E HN 0.469 nan 8.360 nan 0.000 0.466 54 N N 0.052 118.752 118.700 0.000 0.000 2.512 54 N HA -0.082 4.658 4.740 -0.000 0.000 0.183 54 N C 1.252 176.763 175.510 0.002 0.000 1.073 54 N CA 0.486 53.537 53.050 0.001 0.000 0.911 54 N CB 0.790 39.277 38.487 0.000 0.000 0.964 54 N HN 0.036 nan 8.380 nan 0.000 0.447 55 V N -0.000 119.916 119.914 0.003 0.000 3.612 55 V HA 0.065 4.185 4.120 -0.000 0.000 0.268 55 V C 0.247 176.345 176.094 0.007 0.000 1.365 55 V CA 0.018 62.321 62.300 0.005 0.000 1.044 55 V CB 0.359 32.186 31.823 0.007 0.000 0.820 55 V HN 0.083 nan 8.190 nan 0.000 0.444 56 Q N 1.335 121.139 119.800 0.007 0.000 2.255 56 Q HA 0.065 4.405 4.340 -0.000 0.000 0.280 56 Q C 0.144 176.148 176.000 0.007 0.000 1.068 56 Q CA 1.211 57.019 55.803 0.008 0.000 0.911 56 Q CB 0.620 29.363 28.738 0.008 0.000 1.157 56 Q HN 0.547 nan 8.270 nan 0.000 0.380 57 Q N 3.130 122.935 119.800 0.007 0.000 2.088 57 Q HA 0.260 4.600 4.340 -0.000 0.000 0.270 57 Q C 0.345 176.348 176.000 0.006 0.000 0.854 57 Q CA 0.252 56.058 55.803 0.006 0.000 1.104 57 Q CB 0.726 29.467 28.738 0.005 0.000 1.251 57 Q HN 1.114 nan 8.270 nan 0.000 0.436 58 G N 0.847 109.651 108.800 0.007 0.000 2.299 58 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.237 58 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.237 58 G C 0.546 175.450 174.900 0.007 0.000 1.027 58 G CA 0.363 45.468 45.100 0.007 0.000 0.619 58 G HN 0.432 nan 8.290 nan 0.000 0.513 59 D N 1.781 122.184 120.400 0.005 0.000 2.340 59 D HA 0.433 5.073 4.640 -0.000 0.000 0.217 59 D C 1.472 177.772 176.300 -0.001 0.000 1.081 59 D CA 1.412 55.411 54.000 -0.001 0.000 0.842 59 D CB 0.515 41.313 40.800 -0.004 0.000 0.934 59 D HN 1.487 nan 8.370 nan 0.000 0.511 60 G N 0.126 108.934 108.800 0.013 0.000 2.710 60 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.668 60 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.668 60 G C -0.847 174.068 174.900 0.026 0.000 1.320 60 G CA -0.678 44.440 45.100 0.029 0.000 0.860 60 G HN 0.117 nan 8.290 nan 0.000 0.538 61 V N 0.796 120.739 119.914 0.048 0.000 2.686 61 V HA 0.590 4.710 4.120 -0.000 0.000 0.306 61 V C -0.072 176.060 176.094 0.063 0.000 1.065 61 V CA -1.031 61.294 62.300 0.041 0.000 0.894 61 V CB 1.849 33.692 31.823 0.034 0.000 1.004 61 V HN 0.840 nan 8.190 nan 0.000 0.424 62 L N 5.050 126.299 121.223 0.043 0.000 2.257 62 L HA 0.498 4.838 4.340 -0.000 0.000 0.290 62 L C -0.351 176.550 176.870 0.052 0.000 1.044 62 L CA -0.063 54.810 54.840 0.056 0.000 0.810 62 L CB 1.645 43.721 42.059 0.028 0.000 1.193 62 L HN 0.479 nan 8.230 nan 0.000 0.425 63 V N 6.359 126.309 119.914 0.060 0.000 2.304 63 V HA 0.308 4.428 4.120 -0.000 0.000 0.269 63 V C 0.514 176.636 176.094 0.048 0.000 1.036 63 V CA -0.321 62.000 62.300 0.036 0.000 0.840 63 V CB 0.990 32.818 31.823 0.008 0.000 1.036 63 V HN 0.677 nan 8.190 nan 0.000 0.466 64 M N 6.219 125.847 119.600 0.047 0.000 2.069 64 M HA 0.437 4.917 4.480 -0.000 0.000 0.349 64 M C -0.173 176.164 176.300 0.061 0.000 1.194 64 M CA -0.403 54.932 55.300 0.059 0.000 1.081 64 M CB 1.232 33.863 32.600 0.051 0.000 1.500 64 M HN 0.588 nan 8.290 nan 0.000 0.438 65 V N -0.014 119.952 119.914 0.087 0.000 3.211 65 V HA 0.517 4.637 4.120 -0.000 0.000 0.319 65 V C 0.376 176.532 176.094 0.103 0.000 1.096 65 V CA -0.449 61.910 62.300 0.098 0.000 1.029 65 V CB 1.388 33.301 31.823 0.150 0.000 1.137 65 V HN 0.841 nan 8.190 nan 0.000 0.453 66 D N 0.717 121.183 120.400 0.110 0.000 2.197 66 D HA 0.119 4.759 4.640 -0.000 0.000 0.212 66 D C 0.359 176.716 176.300 0.095 0.000 0.963 66 D CA 0.632 54.696 54.000 0.106 0.000 0.864 66 D CB 0.053 40.933 40.800 0.134 0.000 1.009 66 D HN 0.445 nan 8.370 nan 0.000 0.479 67 L N 0.503 121.796 121.223 0.116 0.000 2.385 67 L HA 0.415 4.755 4.340 -0.000 0.000 0.273 67 L C -1.158 175.703 176.870 -0.014 0.000 0.990 67 L CA -1.220 53.653 54.840 0.054 0.000 0.821 67 L CB 1.840 43.937 42.059 0.063 0.000 1.279 67 L HN 0.070 nan 8.230 nan 0.000 0.412 68 L N 4.521 125.660 121.223 -0.139 0.000 2.456 68 L HA 0.274 4.614 4.340 -0.000 0.000 0.272 68 L C 0.973 177.581 176.870 -0.438 0.000 1.189 68 L CA 1.257 55.826 54.840 -0.452 0.000 0.846 68 L CB 0.757 42.600 42.059 -0.360 0.000 1.111 68 L HN 0.878 nan 8.230 nan 0.000 0.475 69 S N 1.355 116.604 115.700 -0.752 0.000 3.261 69 S HA -0.204 4.266 4.470 -0.000 0.000 0.287 69 S C 0.229 174.810 174.600 -0.033 0.000 1.281 69 S CA 0.983 59.015 58.200 -0.280 0.000 1.053 69 S CB -2.117 60.967 63.200 -0.194 0.000 1.251 69 S HN 1.198 nan 8.310 nan 0.000 0.659 70 A N 0.486 123.333 122.820 0.044 0.000 2.299 70 A HA 0.863 5.183 4.320 -0.000 0.000 0.332 70 A C 1.302 178.987 177.584 0.170 0.000 1.131 70 A CA 0.260 52.382 52.037 0.143 0.000 0.844 70 A CB 0.596 19.741 19.000 0.243 0.000 1.251 70 A HN 0.309 nan 8.150 nan 0.000 0.486 71 S N 1.040 116.824 115.700 0.140 0.000 2.390 71 S HA -0.172 4.298 4.470 -0.000 0.000 0.234 71 S C -0.745 173.866 174.600 0.018 0.000 1.063 71 S CA 2.597 60.834 58.200 0.060 0.000 1.108 71 S CB -1.415 61.799 63.200 0.023 0.000 0.975 71 S HN 0.695 nan 8.310 nan 0.000 0.442 72 P HA -0.135 nan 4.420 nan 0.000 0.214 72 P C 1.325 178.657 177.300 0.054 0.000 1.163 72 P CA 1.124 64.199 63.100 -0.042 0.000 0.889 72 P CB -0.094 31.551 31.700 -0.091 0.000 0.790 73 Y N 0.866 121.159 120.300 -0.012 0.000 2.114 73 Y HA -0.225 4.325 4.550 -0.000 0.000 0.284 73 Y C 2.024 177.922 175.900 -0.004 0.000 1.143 73 Y CA 1.732 59.833 58.100 0.002 0.000 1.135 73 Y CB -1.069 37.403 38.460 0.019 0.000 0.980 73 Y HN -0.128 nan 8.280 nan 0.000 0.499 74 N N 0.100 118.970 118.700 0.283 0.000 2.149 74 N HA -0.199 4.541 4.740 -0.000 0.000 0.188 74 N C 1.673 177.183 175.510 0.001 0.000 1.019 74 N CA 1.563 54.702 53.050 0.149 0.000 0.857 74 N CB -0.377 38.198 38.487 0.147 0.000 0.997 74 N HN 0.531 nan 8.380 nan 0.000 0.426 75 Q N 0.467 120.262 119.800 -0.007 0.000 2.172 75 Q HA 0.126 4.466 4.340 -0.000 0.000 0.200 75 Q C 2.061 178.020 176.000 -0.069 0.000 0.964 75 Q CA 0.730 56.513 55.803 -0.033 0.000 0.855 75 Q CB -0.279 28.445 28.738 -0.024 0.000 0.918 75 Q HN 0.365 nan 8.270 nan 0.000 0.444 76 A N 0.387 123.144 122.820 -0.105 0.000 1.877 76 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 76 A C 2.417 179.900 177.584 -0.168 0.000 1.186 76 A CA 1.575 53.531 52.037 -0.134 0.000 0.620 76 A CB -0.697 18.200 19.000 -0.172 0.000 0.822 76 A HN 0.197 nan 8.150 nan 0.000 0.443 77 V N 0.005 119.774 119.914 -0.242 0.000 2.295 77 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 77 V C 2.583 178.606 176.094 -0.118 0.000 1.049 77 V CA 1.957 64.128 62.300 -0.215 0.000 1.024 77 V CB -0.797 30.873 31.823 -0.254 0.000 0.648 77 V HN 0.563 nan 8.190 nan 0.000 0.447 78 L N -0.613 120.559 121.223 -0.084 0.000 2.042 78 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 78 L C 2.486 179.325 176.870 -0.050 0.000 1.076 78 L CA 1.293 56.102 54.840 -0.051 0.000 0.749 78 L CB -0.639 41.401 42.059 -0.032 0.000 0.893 78 L HN 0.181 nan 8.230 nan 0.000 0.432 79 V N 0.218 120.099 119.914 -0.055 0.000 2.237 79 V HA -0.320 3.800 4.120 -0.000 0.000 0.245 79 V C 2.281 178.346 176.094 -0.049 0.000 1.046 79 V CA 2.126 64.399 62.300 -0.046 0.000 1.007 79 V CB -0.305 31.491 31.823 -0.045 0.000 0.638 79 V HN 0.319 nan 8.190 nan 0.000 0.445 80 I N 0.554 121.085 120.570 -0.065 0.000 2.423 80 I HA -0.251 3.919 4.170 -0.000 0.000 0.254 80 I C 2.208 178.290 176.117 -0.059 0.000 1.151 80 I CA 1.282 62.543 61.300 -0.065 0.000 1.421 80 I CB -0.541 37.405 38.000 -0.090 0.000 1.079 80 I HN 0.397 nan 8.210 nan 0.000 0.431 81 N N 0.703 119.367 118.700 -0.059 0.000 2.309 81 N HA -0.120 4.620 4.740 -0.000 0.000 0.182 81 N C 1.006 176.495 175.510 -0.035 0.000 1.018 81 N CA 1.024 54.045 53.050 -0.048 0.000 0.876 81 N CB -0.004 38.456 38.487 -0.045 0.000 0.972 81 N HN 0.361 nan 8.380 nan 0.000 0.434 82 E N 0.433 120.614 120.200 -0.032 0.000 2.585 82 E HA 0.241 4.591 4.350 -0.000 0.000 0.206 82 E C -0.020 176.568 176.600 -0.021 0.000 1.007 82 E CA -0.185 56.200 56.400 -0.024 0.000 1.028 82 E CB 0.375 30.062 29.700 -0.021 0.000 1.087 82 E HN 0.290 nan 8.360 nan 0.000 0.455 83 L N 2.086 123.295 121.223 -0.024 0.000 2.360 83 L HA 0.184 4.524 4.340 -0.000 0.000 0.271 83 L C 0.900 177.761 176.870 -0.015 0.000 1.057 83 L CA -0.916 53.913 54.840 -0.019 0.000 0.803 83 L CB 0.994 43.041 42.059 -0.021 0.000 1.207 83 L HN 0.032 nan 8.230 nan 0.000 0.445 84 E N 2.015 122.208 120.200 -0.011 0.000 2.480 84 E HA -0.012 4.338 4.350 -0.000 0.000 0.258 84 E C -2.246 174.349 176.600 -0.008 0.000 0.984 84 E CA -1.478 54.917 56.400 -0.008 0.000 0.930 84 E CB 0.247 29.944 29.700 -0.005 0.000 0.936 84 E HN 0.339 nan 8.360 nan 0.000 0.466 85 P HA -0.271 nan 4.420 nan 0.000 0.219 85 P C 1.181 178.479 177.300 -0.002 0.000 1.153 85 P CA 2.801 65.897 63.100 -0.007 0.000 0.865 85 P CB 0.059 31.755 31.700 -0.007 0.000 0.788 86 A N -2.011 120.809 122.820 0.000 0.000 2.121 86 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 86 A C 2.059 179.648 177.584 0.008 0.000 1.154 86 A CA 1.192 53.232 52.037 0.005 0.000 0.679 86 A CB -1.130 17.873 19.000 0.004 0.000 0.795 86 A HN 0.172 nan 8.150 nan 0.000 0.458 87 L N -1.238 119.988 121.223 0.005 0.000 2.349 87 L HA -0.081 4.259 4.340 -0.000 0.000 0.200 87 L C 2.859 179.735 176.870 0.011 0.000 1.064 87 L CA 0.930 55.775 54.840 0.009 0.000 0.821 87 L CB -0.726 41.335 42.059 0.004 0.000 1.027 87 L HN 0.618 nan 8.230 nan 0.000 0.476 88 Q N 0.517 120.316 119.800 -0.002 0.000 2.112 88 Q HA -0.229 4.111 4.340 -0.000 0.000 0.206 88 Q C 1.688 177.681 176.000 -0.012 0.000 0.987 88 Q CA 1.289 57.083 55.803 -0.015 0.000 0.858 88 Q CB -0.337 28.384 28.738 -0.030 0.000 0.905 88 Q HN 0.226 nan 8.270 nan 0.000 0.420 89 K N 0.517 120.918 120.400 0.002 0.000 2.281 89 K HA -0.066 4.254 4.320 -0.000 0.000 0.203 89 K C 1.265 177.918 176.600 0.088 0.000 1.046 89 K CA 0.918 57.215 56.287 0.017 0.000 0.938 89 K CB 0.093 32.608 32.500 0.025 0.000 0.737 89 K HN 0.258 nan 8.250 nan 0.000 0.458 90 K N 0.307 120.768 120.400 0.102 0.000 2.399 90 K HA 0.256 4.576 4.320 -0.000 0.000 0.204 90 K C 0.396 177.132 176.600 0.227 0.000 1.023 90 K CA -0.045 56.347 56.287 0.176 0.000 1.127 90 K CB 0.569 33.124 32.500 0.092 0.000 0.856 90 K HN 0.104 nan 8.250 nan 0.000 0.514 91 I N 1.370 122.042 120.570 0.170 0.000 2.321 91 I HA 0.253 4.423 4.170 -0.000 0.000 0.291 91 I C -0.552 175.671 176.117 0.176 0.000 0.998 91 I CA -0.755 60.637 61.300 0.153 0.000 1.227 91 I CB 0.574 38.596 38.000 0.036 0.000 1.368 91 I HN -0.234 nan 8.210 nan 0.000 0.466 92 F N 5.392 125.323 119.950 -0.031 0.000 2.469 92 F HA 0.494 5.021 4.527 -0.000 0.000 0.332 92 F C 0.041 175.823 175.800 -0.030 0.000 1.103 92 F CA -0.873 57.109 58.000 -0.029 0.000 0.979 92 F CB 1.935 40.921 39.000 -0.023 0.000 1.137 92 F HN -0.016 nan 8.300 nan 0.000 0.463 93 V N 4.425 124.385 119.914 0.076 0.000 2.347 93 V HA 0.513 4.633 4.120 -0.000 0.000 0.280 93 V C -0.628 175.536 176.094 0.117 0.000 1.021 93 V CA -0.824 61.500 62.300 0.041 0.000 0.847 93 V CB 1.491 33.246 31.823 -0.114 0.000 0.990 93 V HN 0.572 nan 8.190 nan 0.000 0.444 94 V N 2.591 122.582 119.914 0.127 0.000 2.459 94 V HA 0.773 4.893 4.120 -0.000 0.000 0.295 94 V C 0.020 176.197 176.094 0.139 0.000 1.029 94 V CA -0.168 62.212 62.300 0.134 0.000 0.874 94 V CB 1.763 33.649 31.823 0.106 0.000 0.985 94 V HN 0.677 nan 8.190 nan 0.000 0.438 95 S N 2.907 118.692 115.700 0.142 0.000 2.687 95 S HA 0.747 5.217 4.470 -0.000 0.000 0.283 95 S C 1.015 175.659 174.600 0.073 0.000 1.170 95 S CA 0.265 58.536 58.200 0.119 0.000 1.008 95 S CB 1.248 64.498 63.200 0.084 0.000 1.026 95 S HN 2.430 nan 8.310 nan 0.000 0.541 96 G N 2.296 111.130 108.800 0.058 0.000 2.323 96 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.292 96 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.292 96 G C 0.186 175.114 174.900 0.046 0.000 1.040 96 G CA 0.379 45.504 45.100 0.042 0.000 0.942 96 G HN 1.067 nan 8.290 nan 0.000 0.506 97 T N -1.180 113.407 114.554 0.055 0.000 2.888 97 T HA 0.482 4.832 4.350 -0.000 0.000 0.301 97 T C 0.518 175.243 174.700 0.040 0.000 1.001 97 T CA 0.269 62.398 62.100 0.049 0.000 1.147 97 T CB 1.158 70.058 68.868 0.053 0.000 0.931 97 T HN 0.993 nan 8.240 nan 0.000 0.541 98 N N 2.876 121.597 118.700 0.035 0.000 2.545 98 N HA 0.390 5.130 4.740 -0.000 0.000 0.289 98 N C 0.707 176.233 175.510 0.026 0.000 1.279 98 N CA -1.308 51.759 53.050 0.029 0.000 0.824 98 N CB 0.477 38.979 38.487 0.025 0.000 1.395 98 N HN 0.398 nan 8.380 nan 0.000 0.526 99 L N -0.101 121.134 121.223 0.020 0.000 2.013 99 L HA 0.068 4.408 4.340 -0.000 0.000 0.212 99 L C -1.094 175.786 176.870 0.017 0.000 1.073 99 L CA 2.126 56.976 54.840 0.017 0.000 0.753 99 L CB -1.582 40.483 42.059 0.011 0.000 0.890 99 L HN 0.606 nan 8.230 nan 0.000 0.432 100 P HA -0.177 nan 4.420 nan 0.000 0.216 100 P C 1.970 179.285 177.300 0.026 0.000 1.150 100 P CA 1.814 64.924 63.100 0.018 0.000 0.837 100 P CB -0.091 31.620 31.700 0.018 0.000 0.786 101 M N -1.561 118.059 119.600 0.033 0.000 2.175 101 M HA -0.120 4.360 4.480 -0.000 0.000 0.264 101 M C 1.880 178.207 176.300 0.045 0.000 1.063 101 M CA 1.433 56.759 55.300 0.043 0.000 1.119 101 M CB -0.691 31.936 32.600 0.045 0.000 1.377 101 M HN -0.201 nan 8.290 nan 0.000 0.415 102 V N 0.451 120.386 119.914 0.035 0.000 2.307 102 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 102 V C 2.245 178.354 176.094 0.025 0.000 1.045 102 V CA 1.526 63.845 62.300 0.031 0.000 1.024 102 V CB -0.656 31.182 31.823 0.025 0.000 0.651 102 V HN 0.451 nan 8.190 nan 0.000 0.449 103 L N -0.040 121.193 121.223 0.016 0.000 2.042 103 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 103 L C 2.669 179.538 176.870 -0.002 0.000 1.076 103 L CA 1.954 56.796 54.840 0.003 0.000 0.749 103 L CB -0.574 41.484 42.059 -0.002 0.000 0.893 103 L HN 0.388 nan 8.230 nan 0.000 0.432 104 E N 0.442 120.651 120.200 0.016 0.000 2.110 104 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 104 E C 2.083 178.731 176.600 0.079 0.000 0.988 104 E CA 1.457 57.871 56.400 0.024 0.000 0.804 104 E CB -0.064 29.679 29.700 0.073 0.000 0.745 104 E HN 0.382 nan 8.360 nan 0.000 0.458 105 A N 0.523 123.399 122.820 0.094 0.000 1.877 105 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 105 A C 2.339 179.964 177.584 0.067 0.000 1.186 105 A CA 1.491 53.594 52.037 0.111 0.000 0.620 105 A CB -0.718 18.322 19.000 0.067 0.000 0.822 105 A HN 0.355 nan 8.150 nan 0.000 0.443 106 I N 0.248 120.833 120.570 0.025 0.000 2.264 106 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 106 I C 2.052 178.155 176.117 -0.022 0.000 1.111 106 I CA 1.104 62.407 61.300 0.004 0.000 1.382 106 I CB -0.455 37.543 38.000 -0.003 0.000 1.060 106 I HN 0.326 nan 8.210 nan 0.000 0.418 107 N N 0.024 118.683 118.700 -0.068 0.000 2.142 107 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 107 N C 1.814 177.212 175.510 -0.186 0.000 1.023 107 N CA 1.246 54.208 53.050 -0.148 0.000 0.852 107 N CB -0.494 37.853 38.487 -0.232 0.000 0.998 107 N HN 0.429 nan 8.380 nan 0.000 0.424 108 H N 0.824 119.882 119.070 -0.020 0.000 2.457 108 H HA -0.055 4.501 4.556 -0.000 0.000 0.294 108 H C 1.936 177.247 175.328 -0.027 0.000 1.064 108 H CA 0.799 56.830 56.048 -0.028 0.000 1.330 108 H CB 0.147 29.885 29.762 -0.040 0.000 1.395 108 H HN 0.459 nan 8.280 nan 0.000 0.541 109 Q N 0.366 120.207 119.800 0.069 0.000 2.119 109 Q HA -0.118 4.222 4.340 -0.000 0.000 0.201 109 Q C 1.661 177.669 176.000 0.013 0.000 0.972 109 Q CA 0.875 56.698 55.803 0.035 0.000 0.847 109 Q CB 0.172 28.924 28.738 0.023 0.000 0.903 109 Q HN 0.187 nan 8.270 nan 0.000 0.433 110 L N 0.068 121.288 121.223 -0.005 0.000 2.179 110 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 110 L C 1.970 178.832 176.870 -0.012 0.000 1.096 110 L CA 1.172 56.004 54.840 -0.014 0.000 0.779 110 L CB -0.326 41.716 42.059 -0.028 0.000 0.922 110 L HN 0.269 nan 8.230 nan 0.000 0.443 111 L N -1.035 120.181 121.223 -0.013 0.000 2.341 111 L HA 0.145 4.485 4.340 -0.000 0.000 0.214 111 L C 1.462 178.344 176.870 0.020 0.000 1.115 111 L CA 0.723 55.562 54.840 -0.001 0.000 0.820 111 L CB -0.523 41.533 42.059 -0.004 0.000 0.944 111 L HN 0.470 nan 8.230 nan 0.000 0.452 112 G N 0.432 109.249 108.800 0.029 0.000 2.160 112 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 112 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 112 G C 0.271 175.187 174.900 0.026 0.000 1.022 112 G CA 0.229 45.342 45.100 0.021 0.000 0.741 112 G HN 0.256 nan 8.290 nan 0.000 0.508 113 T N 1.966 116.558 114.554 0.063 0.000 2.934 113 T HA 0.379 4.729 4.350 -0.000 0.000 0.306 113 T C -1.725 172.954 174.700 -0.036 0.000 1.042 113 T CA -0.006 62.124 62.100 0.050 0.000 1.145 113 T CB 1.023 69.991 68.868 0.167 0.000 0.982 113 T HN 0.161 nan 8.240 nan 0.000 0.544 114 P HA 0.172 nan 4.420 nan 0.000 0.267 114 P C 1.095 178.286 177.300 -0.182 0.000 1.205 114 P CA -0.224 62.821 63.100 -0.091 0.000 0.765 114 P CB 0.435 32.094 31.700 -0.069 0.000 0.828 115 I N 3.524 123.966 120.570 -0.213 0.000 2.194 115 I HA -0.355 3.815 4.170 -0.000 0.000 0.246 115 I C 1.829 177.531 176.117 -0.692 0.000 1.093 115 I CA 1.931 62.999 61.300 -0.385 0.000 1.355 115 I CB -0.178 37.628 38.000 -0.324 0.000 1.046 115 I HN 0.392 nan 8.210 nan 0.000 0.413 116 A N -0.359 122.090 122.820 -0.618 0.000 2.024 116 A HA -0.290 4.030 4.320 -0.000 0.000 0.220 116 A C 2.286 179.652 177.584 -0.365 0.000 1.164 116 A CA 2.016 53.677 52.037 -0.626 0.000 0.643 116 A CB -0.659 18.283 19.000 -0.097 0.000 0.806 116 A HN 0.673 nan 8.150 nan 0.000 0.451 117 E N -0.446 119.583 120.200 -0.285 0.000 2.170 117 E HA 0.046 4.396 4.350 -0.000 0.000 0.191 117 E C 2.055 178.459 176.600 -0.327 0.000 0.981 117 E CA 0.684 56.954 56.400 -0.216 0.000 0.830 117 E CB -0.166 29.446 29.700 -0.146 0.000 0.775 117 E HN 0.526 nan 8.360 nan 0.000 0.470 118 A N 1.267 123.810 122.820 -0.462 0.000 1.897 118 A HA 0.003 4.323 4.320 -0.000 0.000 0.215 118 A C 2.371 179.684 177.584 -0.453 0.000 1.181 118 A CA 1.442 53.047 52.037 -0.720 0.000 0.620 118 A CB -0.615 18.015 19.000 -0.617 0.000 0.821 118 A HN 0.377 nan 8.150 nan 0.000 0.443 119 A N -0.416 122.178 122.820 -0.377 0.000 1.877 119 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 119 A C 2.116 179.648 177.584 -0.087 0.000 1.186 119 A CA 1.641 53.558 52.037 -0.199 0.000 0.620 119 A CB -0.620 18.254 19.000 -0.210 0.000 0.822 119 A HN 0.637 nan 8.150 nan 0.000 0.443 120 Q N -0.819 118.922 119.800 -0.097 0.000 2.170 120 Q HA -0.105 4.235 4.340 -0.000 0.000 0.203 120 Q C 2.328 178.310 176.000 -0.029 0.000 0.976 120 Q CA 1.298 57.083 55.803 -0.030 0.000 0.858 120 Q CB -0.329 28.394 28.738 -0.025 0.000 0.907 120 Q HN 0.701 nan 8.270 nan 0.000 0.433 121 A N 0.660 123.436 122.820 -0.073 0.000 1.970 121 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 121 A C 1.979 179.585 177.584 0.036 0.000 1.170 121 A CA 0.604 52.635 52.037 -0.010 0.000 0.645 121 A CB -0.312 18.689 19.000 0.001 0.000 0.816 121 A HN 0.241 nan 8.150 nan 0.000 0.447 122 I N -0.575 120.000 120.570 0.007 0.000 2.353 122 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 122 I C 2.254 178.396 176.117 0.042 0.000 1.119 122 I CA 0.775 62.103 61.300 0.046 0.000 1.417 122 I CB -0.165 37.856 38.000 0.035 0.000 1.078 122 I HN 0.127 nan 8.210 nan 0.000 0.421 123 V N 1.018 120.952 119.914 0.033 0.000 2.343 123 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 123 V C 2.712 178.827 176.094 0.035 0.000 1.051 123 V CA 1.983 64.307 62.300 0.040 0.000 1.036 123 V CB -0.930 30.921 31.823 0.045 0.000 0.654 123 V HN 0.482 nan 8.190 nan 0.000 0.451 124 A N -0.276 122.563 122.820 0.032 0.000 1.877 124 A HA -0.300 4.020 4.320 -0.000 0.000 0.216 124 A C 2.190 179.793 177.584 0.033 0.000 1.186 124 A CA 2.222 54.277 52.037 0.031 0.000 0.620 124 A CB -0.570 18.447 19.000 0.029 0.000 0.822 124 A HN 0.545 nan 8.150 nan 0.000 0.443 125 Q N -0.028 119.795 119.800 0.039 0.000 2.119 125 Q HA -0.001 4.339 4.340 -0.000 0.000 0.201 125 Q C 1.910 177.930 176.000 0.034 0.000 0.972 125 Q CA 2.170 57.995 55.803 0.037 0.000 0.847 125 Q CB -1.033 27.732 28.738 0.046 0.000 0.903 125 Q HN 0.472 nan 8.270 nan 0.000 0.433 126 G N 0.598 109.419 108.800 0.036 0.000 2.446 126 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 126 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 126 G C 1.318 176.236 174.900 0.030 0.000 1.168 126 G CA 0.996 46.116 45.100 0.034 0.000 0.771 126 G HN 0.399 nan 8.290 nan 0.000 0.551 127 K N 0.095 120.512 120.400 0.029 0.000 2.057 127 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 127 K C 2.369 178.984 176.600 0.025 0.000 1.049 127 K CA 1.291 57.594 56.287 0.026 0.000 0.931 127 K CB -0.076 32.439 32.500 0.025 0.000 0.714 127 K HN 0.291 nan 8.250 nan 0.000 0.440 128 E N 1.124 121.340 120.200 0.026 0.000 2.204 128 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 128 E C 1.706 178.322 176.600 0.026 0.000 0.989 128 E CA 1.578 57.993 56.400 0.025 0.000 0.824 128 E CB -0.033 29.682 29.700 0.025 0.000 0.756 128 E HN 0.257 nan 8.360 nan 0.000 0.477 129 S N -0.918 114.797 115.700 0.025 0.000 2.461 129 S HA 0.019 4.489 4.470 -0.000 0.000 0.228 129 S C 0.823 175.439 174.600 0.026 0.000 1.005 129 S CA 0.266 58.480 58.200 0.024 0.000 0.942 129 S CB -0.157 63.056 63.200 0.022 0.000 0.776 129 S HN 0.016 nan 8.310 nan 0.000 0.514 130 V N 2.817 122.747 119.914 0.026 0.000 2.397 130 V HA 0.349 4.469 4.120 -0.000 0.000 0.262 130 V C -0.061 176.052 176.094 0.031 0.000 1.047 130 V CA 0.067 62.383 62.300 0.027 0.000 1.003 130 V CB -0.131 31.706 31.823 0.023 0.000 1.037 130 V HN 0.513 nan 8.190 nan 0.000 0.480 131 Q N 2.793 122.617 119.800 0.039 0.000 2.565 131 Q HA 0.859 5.199 4.340 -0.000 0.000 0.294 131 Q C -0.945 175.095 176.000 0.068 0.000 1.005 131 Q CA -0.875 54.959 55.803 0.051 0.000 0.771 131 Q CB 2.736 31.511 28.738 0.061 0.000 1.486 131 Q HN 0.746 nan 8.270 nan 0.000 0.422 132 A N 0.569 123.437 122.820 0.080 0.000 2.393 132 A HA 0.744 5.064 4.320 -0.000 0.000 0.306 132 A C -2.247 175.432 177.584 0.159 0.000 1.050 132 A CA -0.392 51.706 52.037 0.102 0.000 0.724 132 A CB 0.962 19.995 19.000 0.054 0.000 1.248 132 A HN 0.690 nan 8.150 nan 0.000 0.424 133 W N 2.169 123.461 121.300 -0.014 0.000 2.819 133 W HA 0.605 5.265 4.660 -0.000 0.000 0.337 133 W C -1.191 175.314 176.519 -0.023 0.000 1.077 133 W CA -0.073 57.260 57.345 -0.019 0.000 1.226 133 W CB 1.768 31.218 29.460 -0.017 0.000 1.419 133 W HN 0.909 nan 8.180 nan 0.000 0.502 134 D N 3.266 123.206 120.400 -0.768 0.000 2.655 134 D HA 0.154 4.793 4.640 -0.000 0.000 0.229 134 D C 0.162 175.665 176.300 -1.328 0.000 1.229 134 D CA -0.739 52.835 54.000 -0.711 0.000 0.807 134 D CB 1.162 41.775 40.800 -0.312 0.000 1.514 134 D HN 0.279 nan 8.370 nan 0.000 0.444 135 I N 1.682 121.738 120.570 -0.857 0.000 2.367 135 I HA -0.278 3.892 4.170 -0.000 0.000 0.256 135 I C 1.971 177.788 176.117 -0.500 0.000 1.132 135 I CA 2.398 63.347 61.300 -0.585 0.000 1.397 135 I CB -0.489 37.395 38.000 -0.193 0.000 1.074 135 I HN 0.619 nan 8.210 nan 0.000 0.435 136 S N -0.516 114.908 115.700 -0.460 0.000 2.419 136 S HA -0.206 4.264 4.470 -0.000 0.000 0.233 136 S C 1.943 176.289 174.600 -0.423 0.000 1.016 136 S CA 1.288 59.274 58.200 -0.357 0.000 0.974 136 S CB -0.653 62.388 63.200 -0.267 0.000 0.786 136 S HN 0.539 nan 8.310 nan 0.000 0.492 137 M N 0.820 120.092 119.600 -0.547 0.000 2.557 137 M HA 0.055 4.535 4.480 -0.000 0.000 0.259 137 M C 2.018 178.069 176.300 -0.414 0.000 1.086 137 M CA 1.121 56.148 55.300 -0.454 0.000 1.096 137 M CB -0.134 32.168 32.600 -0.498 0.000 1.424 137 M HN 0.415 nan 8.290 nan 0.000 0.488 138 T N -0.933 113.360 114.554 -0.436 0.000 3.010 138 T HA 0.121 4.471 4.350 -0.000 0.000 0.257 138 T C 0.538 174.928 174.700 -0.517 0.000 1.020 138 T CA -0.056 61.854 62.100 -0.317 0.000 0.938 138 T CB 0.245 69.134 68.868 0.035 0.000 1.049 138 T HN 0.394 nan 8.240 nan 0.000 0.522 139 S N 0.766 116.140 115.700 -0.544 0.000 2.525 139 S HA 0.748 5.218 4.470 -0.000 0.000 0.278 139 S C -0.746 173.511 174.600 -0.572 0.000 1.234 139 S CA -0.593 57.364 58.200 -0.405 0.000 1.058 139 S CB 0.539 63.600 63.200 -0.230 0.000 0.983 139 S HN 0.144 nan 8.310 nan 0.000 0.495 140 F N 0.000 119.942 119.950 -0.014 0.000 2.286 140 F HA 0.000 4.527 4.527 0.000 0.000 0.279 140 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 140 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 140 F HN 0.000 nan 8.300 nan 0.000 0.574