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 2c9j_1_G DATA FIRST_RESID 5 DATA SEQUENCE DNNLSVSVYM KGNVNNHEFE YDGIGGGDPN SGQFSLKTKL RGGKPLPFSY DATA SEQUENCE DIITMGFXXX FRAFTKYPEG IADYFKGSFP EAFQWNRRIE FEDGGVINMS DATA SEQUENCE SDITYKDKVL HGDVWALGVN FPPNGPVMKN EIVMEEPAEE TLTAKNGVLV DATA SEQUENCE GFCPKAYLLK DGSYYYGHMT TFYRSKKSGQ PLPGFHFIKH RLVKTKVEPG DATA SEQUENCE FKMVEQAEYA TAHVCDLPKP 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.257 176.300 -0.071 0.000 2.045 5 D CA 0.000 53.955 54.000 -0.075 0.000 0.868 5 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 6 N N 0.231 118.915 118.700 -0.026 0.000 2.515 6 N HA -0.013 4.726 4.740 -0.001 0.000 0.185 6 N C -0.274 175.257 175.510 0.035 0.000 1.109 6 N CA 0.242 53.291 53.050 -0.002 0.000 0.903 6 N CB 0.126 38.620 38.487 0.013 0.000 0.969 6 N HN 0.207 nan 8.380 nan 0.000 0.450 7 N N 0.916 119.641 118.700 0.042 0.000 2.410 7 N HA 0.237 4.976 4.740 -0.001 0.000 0.287 7 N C -2.077 173.494 175.510 0.102 0.000 1.044 7 N CA -0.410 52.693 53.050 0.088 0.000 0.881 7 N CB 1.636 40.172 38.487 0.082 0.000 1.405 7 N HN -0.087 nan 8.380 nan 0.000 0.490 8 L N 2.466 123.793 121.223 0.173 0.000 2.406 8 L HA 0.503 4.842 4.340 -0.001 0.000 0.272 8 L C -0.674 176.381 176.870 0.307 0.000 0.980 8 L CA -0.275 54.692 54.840 0.210 0.000 0.831 8 L CB 1.790 43.895 42.059 0.077 0.000 1.253 8 L HN 0.355 nan 8.230 nan 0.000 0.406 9 S N 2.823 118.662 115.700 0.231 0.000 2.601 9 S HA 0.787 5.256 4.470 -0.001 0.000 0.271 9 S C -0.592 174.110 174.600 0.170 0.000 1.305 9 S CA -0.482 57.824 58.200 0.177 0.000 1.022 9 S CB 1.464 64.740 63.200 0.126 0.000 0.940 9 S HN 0.467 nan 8.310 nan 0.000 0.525 10 V N 1.764 121.727 119.914 0.082 0.000 2.735 10 V HA 0.688 4.807 4.120 -0.001 0.000 0.310 10 V C -0.193 175.927 176.094 0.043 0.000 1.061 10 V CA -0.621 61.654 62.300 -0.041 0.000 0.913 10 V CB 2.145 33.795 31.823 -0.288 0.000 1.005 10 V HN 0.789 nan 8.190 nan 0.000 0.428 11 S N 2.241 118.013 115.700 0.119 0.000 2.542 11 S HA 0.871 5.341 4.470 -0.001 0.000 0.293 11 S C -1.460 173.307 174.600 0.280 0.000 1.089 11 S CA -0.483 57.879 58.200 0.270 0.000 0.961 11 S CB 1.851 65.300 63.200 0.415 0.000 1.062 11 S HN 0.862 nan 8.310 nan 0.000 0.483 12 V N 5.017 125.120 119.914 0.315 0.000 2.888 12 V HA 0.722 4.842 4.120 -0.001 0.000 0.309 12 V C -2.161 174.171 176.094 0.398 0.000 1.114 12 V CA -0.564 61.915 62.300 0.299 0.000 0.940 12 V CB 2.079 34.234 31.823 0.554 0.000 1.021 12 V HN 0.949 nan 8.190 nan 0.000 0.426 13 Y N 6.660 127.073 120.300 0.188 0.000 2.391 13 Y HA 0.779 5.328 4.550 -0.001 0.000 0.341 13 Y C -0.651 175.345 175.900 0.160 0.000 0.965 13 Y CA -0.871 57.369 58.100 0.234 0.000 1.067 13 Y CB 2.061 40.655 38.460 0.223 0.000 1.199 13 Y HN 0.788 nan 8.280 nan 0.000 0.450 14 M N 7.956 127.259 119.600 -0.494 0.000 2.259 14 M HA 0.440 4.919 4.480 -0.001 0.000 0.304 14 M C -1.841 173.956 176.300 -0.838 0.000 1.019 14 M CA -0.723 54.280 55.300 -0.494 0.000 0.922 14 M CB 1.310 33.811 32.600 -0.165 0.000 1.600 14 M HN 0.782 nan 8.290 nan 0.000 0.433 15 K N 3.352 123.282 120.400 -0.785 0.000 2.182 15 K HA 0.886 5.205 4.320 -0.001 0.000 0.262 15 K C -0.587 175.624 176.600 -0.648 0.000 0.957 15 K CA -0.821 55.066 56.287 -0.667 0.000 0.842 15 K CB 1.959 34.152 32.500 -0.512 0.000 1.099 15 K HN 0.707 nan 8.250 nan 0.000 0.438 16 G N 1.155 109.365 108.800 -0.983 0.000 2.619 16 G HA2 0.359 4.319 3.960 -0.001 0.000 0.296 16 G HA3 0.359 4.319 3.960 -0.001 0.000 0.296 16 G C -1.687 172.770 174.900 -0.739 0.000 1.334 16 G CA -0.726 43.723 45.100 -1.084 0.000 0.934 16 G HN 0.603 nan 8.290 nan 0.000 0.476 17 N N 0.295 118.885 118.700 -0.183 0.000 2.549 17 N HA 0.395 5.134 4.740 -0.001 0.000 0.290 17 N C -1.718 173.872 175.510 0.133 0.000 1.122 17 N CA -0.243 52.834 53.050 0.045 0.000 0.885 17 N CB 2.130 40.619 38.487 0.004 0.000 1.455 17 N HN 0.258 nan 8.380 nan 0.000 0.521 18 V N 3.731 123.747 119.914 0.171 0.000 2.444 18 V HA 0.363 4.482 4.120 -0.001 0.000 0.294 18 V C 0.100 176.216 176.094 0.037 0.000 1.022 18 V CA -0.750 61.501 62.300 -0.081 0.000 0.850 18 V CB 1.209 32.512 31.823 -0.866 0.000 0.992 18 V HN 0.757 nan 8.190 nan 0.000 0.426 19 N N 4.970 123.731 118.700 0.101 0.000 2.707 19 N HA -0.220 4.519 4.740 -0.001 0.000 0.253 19 N C 0.665 176.188 175.510 0.021 0.000 0.998 19 N CA 1.146 54.268 53.050 0.119 0.000 0.751 19 N CB -0.956 37.641 38.487 0.184 0.000 0.920 19 N HN 0.885 nan 8.380 nan 0.000 0.539 20 N N -2.382 116.321 118.700 0.005 0.000 2.863 20 N HA -0.235 4.504 4.740 -0.001 0.000 0.245 20 N C -1.122 174.316 175.510 -0.120 0.000 1.001 20 N CA 0.952 53.961 53.050 -0.068 0.000 0.901 20 N CB -1.106 37.315 38.487 -0.110 0.000 1.124 20 N HN 0.603 nan 8.380 nan 0.000 0.582 21 H N 1.503 120.649 119.070 0.127 0.000 2.594 21 H HA 0.273 4.828 4.556 -0.001 0.000 0.304 21 H C 0.354 175.859 175.328 0.295 0.000 1.068 21 H CA 0.046 56.216 56.048 0.203 0.000 1.308 21 H CB 0.795 30.717 29.762 0.267 0.000 1.409 21 H HN 0.173 nan 8.280 nan 0.000 0.460 22 E N 3.298 123.680 120.200 0.303 0.000 2.266 22 E HA 0.370 4.720 4.350 -0.001 0.000 0.277 22 E C -0.553 176.237 176.600 0.316 0.000 1.018 22 E CA -0.482 56.033 56.400 0.191 0.000 0.840 22 E CB 1.303 31.034 29.700 0.052 0.000 1.082 22 E HN 0.437 nan 8.360 nan 0.000 0.395 23 F N -1.029 118.978 119.950 0.095 0.000 2.713 23 F HA 0.582 5.109 4.527 -0.001 0.000 0.311 23 F C -1.148 174.650 175.800 -0.003 0.000 1.141 23 F CA -1.068 56.961 58.000 0.048 0.000 0.939 23 F CB 1.431 40.493 39.000 0.104 0.000 1.325 23 F HN 0.218 nan 8.300 nan 0.000 0.453 24 E N 0.586 120.819 120.200 0.053 0.000 2.308 24 E HA 0.439 4.788 4.350 -0.001 0.000 0.275 24 E C -2.145 174.455 176.600 -0.001 0.000 0.890 24 E CA -0.826 55.545 56.400 -0.049 0.000 0.754 24 E CB 2.984 32.690 29.700 0.010 0.000 1.207 24 E HN 0.633 nan 8.360 nan 0.000 0.426 25 Y N 0.827 121.226 120.300 0.164 0.000 2.485 25 Y HA 0.322 4.871 4.550 -0.001 0.000 0.345 25 Y C -0.273 175.768 175.900 0.235 0.000 0.998 25 Y CA -0.679 57.583 58.100 0.270 0.000 1.059 25 Y CB 1.798 40.565 38.460 0.512 0.000 1.234 25 Y HN 0.377 nan 8.280 nan 0.000 0.461 26 D N 1.437 122.075 120.400 0.398 0.000 2.350 26 D HA 0.539 5.178 4.640 -0.001 0.000 0.245 26 D C -0.548 175.911 176.300 0.266 0.000 1.036 26 D CA -0.359 53.856 54.000 0.359 0.000 0.848 26 D CB 2.396 43.370 40.800 0.289 0.000 1.307 26 D HN 0.771 nan 8.370 nan 0.000 0.469 27 G N 0.671 109.623 108.800 0.253 0.000 2.620 27 G HA2 0.692 4.652 3.960 -0.001 0.000 0.301 27 G HA3 0.692 4.652 3.960 -0.001 0.000 0.301 27 G C -0.707 174.285 174.900 0.153 0.000 1.347 27 G CA -0.710 44.472 45.100 0.137 0.000 0.971 27 G HN 0.503 nan 8.290 nan 0.000 0.488 28 I N -0.704 119.918 120.570 0.087 0.000 2.865 28 I HA 1.007 5.176 4.170 -0.001 0.000 0.302 28 I C 0.273 176.410 176.117 0.033 0.000 1.140 28 I CA -1.041 60.306 61.300 0.079 0.000 1.021 28 I CB 2.295 40.342 38.000 0.078 0.000 1.233 28 I HN 1.005 nan 8.210 nan 0.000 0.427 29 G N 1.986 110.805 108.800 0.031 0.000 2.435 29 G HA2 0.731 4.691 3.960 -0.001 0.000 0.228 29 G HA3 0.731 4.691 3.960 -0.001 0.000 0.228 29 G C -0.675 174.245 174.900 0.034 0.000 1.198 29 G CA -0.066 45.038 45.100 0.006 0.000 0.948 29 G HN 1.538 nan 8.290 nan 0.000 0.487 30 G N -2.591 106.228 108.800 0.032 0.000 2.343 30 G HA2 0.753 4.712 3.960 -0.001 0.000 0.289 30 G HA3 0.753 4.712 3.960 -0.001 0.000 0.289 30 G C -0.081 174.877 174.900 0.097 0.000 1.295 30 G CA 1.154 46.303 45.100 0.080 0.000 0.869 30 G HN 2.520 nan 8.290 nan 0.000 0.522 31 G N -1.164 107.780 108.800 0.240 0.000 2.399 31 G HA2 0.488 4.448 3.960 -0.001 0.000 0.256 31 G HA3 0.488 4.448 3.960 -0.001 0.000 0.256 31 G C -2.096 173.045 174.900 0.402 0.000 1.236 31 G CA 0.455 45.716 45.100 0.267 0.000 0.914 31 G HN 1.033 nan 8.290 nan 0.000 0.482 32 D N 1.138 121.742 120.400 0.339 0.000 2.427 32 D HA 0.497 5.136 4.640 -0.001 0.000 0.226 32 D C -1.157 175.264 176.300 0.201 0.000 1.076 32 D CA -2.161 51.967 54.000 0.213 0.000 0.849 32 D CB 2.151 43.032 40.800 0.135 0.000 1.052 32 D HN 0.002 nan 8.370 nan 0.000 0.515 33 P HA -0.070 nan 4.420 nan 0.000 0.221 33 P C 0.754 177.959 177.300 -0.158 0.000 1.150 33 P CA 0.608 63.443 63.100 -0.443 0.000 0.800 33 P CB 0.567 31.709 31.700 -0.930 0.000 0.787 34 N N 0.023 118.668 118.700 -0.092 0.000 2.354 34 N HA -0.062 4.677 4.740 -0.001 0.000 0.179 34 N C 1.762 177.292 175.510 0.035 0.000 1.021 34 N CA 1.411 54.441 53.050 -0.033 0.000 0.887 34 N CB -0.391 38.070 38.487 -0.044 0.000 0.974 34 N HN 0.283 nan 8.380 nan 0.000 0.437 35 S N -0.455 115.285 115.700 0.068 0.000 2.528 35 S HA 0.171 4.640 4.470 -0.001 0.000 0.219 35 S C 1.371 176.055 174.600 0.141 0.000 0.985 35 S CA 0.508 58.769 58.200 0.101 0.000 0.914 35 S CB 0.006 63.275 63.200 0.115 0.000 0.776 35 S HN 0.337 nan 8.310 nan 0.000 0.526 36 G N 1.055 109.954 108.800 0.164 0.000 2.246 36 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.273 36 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.273 36 G C -0.384 174.672 174.900 0.259 0.000 1.055 36 G CA 0.209 45.439 45.100 0.217 0.000 0.851 36 G HN 0.653 nan 8.290 nan 0.000 0.500 37 Q N -1.006 118.950 119.800 0.260 0.000 2.304 37 Q HA 0.729 5.068 4.340 -0.001 0.000 0.270 37 Q C -0.280 175.850 176.000 0.216 0.000 1.035 37 Q CA -0.862 54.997 55.803 0.093 0.000 0.781 37 Q CB 2.153 30.904 28.738 0.022 0.000 1.261 37 Q HN 0.808 nan 8.270 nan 0.000 0.444 38 F N -1.057 118.730 119.950 -0.272 0.000 2.713 38 F HA 0.793 5.319 4.527 -0.001 0.000 0.311 38 F C -1.253 174.359 175.800 -0.314 0.000 1.141 38 F CA -0.953 56.840 58.000 -0.345 0.000 0.939 38 F CB 1.411 39.922 39.000 -0.815 0.000 1.325 38 F HN 0.461 nan 8.300 nan 0.000 0.453 39 S N 1.785 117.240 115.700 -0.409 0.000 2.569 39 S HA 0.913 5.382 4.470 -0.001 0.000 0.280 39 S C -1.385 173.019 174.600 -0.326 0.000 1.111 39 S CA -0.756 57.190 58.200 -0.423 0.000 0.887 39 S CB 2.165 65.233 63.200 -0.221 0.000 1.095 39 S HN 1.345 nan 8.310 nan 0.000 0.476 40 L N -1.372 119.682 121.223 -0.281 0.000 2.409 40 L HA 0.774 5.113 4.340 -0.001 0.000 0.255 40 L C -0.915 175.876 176.870 -0.131 0.000 1.027 40 L CA -0.982 53.766 54.840 -0.154 0.000 0.834 40 L CB 1.621 43.619 42.059 -0.101 0.000 1.426 40 L HN 0.863 nan 8.230 nan 0.000 0.411 41 K N 0.562 120.908 120.400 -0.090 0.000 2.244 41 K HA 0.717 5.037 4.320 -0.001 0.000 0.260 41 K C -0.966 175.575 176.600 -0.098 0.000 0.951 41 K CA -0.174 56.057 56.287 -0.093 0.000 0.826 41 K CB 1.597 34.066 32.500 -0.052 0.000 1.108 41 K HN 0.984 nan 8.250 nan 0.000 0.433 42 T N 0.710 115.165 114.554 -0.166 0.000 2.895 42 T HA 0.433 4.782 4.350 -0.001 0.000 0.283 42 T C -0.674 174.066 174.700 0.067 0.000 1.014 42 T CA -0.887 61.128 62.100 -0.142 0.000 1.037 42 T CB 1.620 70.141 68.868 -0.579 0.000 1.006 42 T HN 0.586 nan 8.240 nan 0.000 0.468 43 K N 2.201 122.735 120.400 0.224 0.000 2.471 43 K HA 0.526 4.845 4.320 -0.001 0.000 0.252 43 K C -1.237 175.454 176.600 0.151 0.000 0.938 43 K CA -1.067 55.331 56.287 0.185 0.000 0.796 43 K CB 1.726 34.278 32.500 0.088 0.000 1.161 43 K HN 0.575 nan 8.250 nan 0.000 0.425 44 L N 4.384 125.569 121.223 -0.064 0.000 2.367 44 L HA 0.281 4.621 4.340 -0.001 0.000 0.275 44 L C -0.182 176.579 176.870 -0.182 0.000 1.129 44 L CA 0.390 54.935 54.840 -0.492 0.000 0.839 44 L CB 0.487 42.266 42.059 -0.467 0.000 1.133 44 L HN 0.614 nan 8.230 nan 0.000 0.453 45 R N 3.802 124.216 120.500 -0.144 0.000 2.594 45 R HA 0.572 4.911 4.340 -0.001 0.000 0.272 45 R C 0.365 176.644 176.300 -0.034 0.000 1.074 45 R CA 0.267 56.347 56.100 -0.035 0.000 1.105 45 R CB 0.372 30.685 30.300 0.022 0.000 1.008 45 R HN 1.034 nan 8.270 nan 0.000 0.472 46 G N 0.407 109.201 108.800 -0.011 0.000 2.757 46 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.638 46 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.638 46 G C 0.393 175.285 174.900 -0.014 0.000 1.344 46 G CA -0.431 44.666 45.100 -0.005 0.000 0.855 46 G HN 0.739 nan 8.290 nan 0.000 0.537 47 G N -0.687 108.108 108.800 -0.008 0.000 3.126 47 G HA2 0.474 4.434 3.960 -0.001 0.000 0.224 47 G HA3 0.474 4.434 3.960 -0.001 0.000 0.224 47 G C 0.650 175.540 174.900 -0.017 0.000 1.142 47 G CA 1.070 46.161 45.100 -0.014 0.000 0.759 47 G HN 1.115 nan 8.290 nan 0.000 0.550 48 K N 1.266 121.660 120.400 -0.010 0.000 2.118 48 K HA 0.584 4.903 4.320 -0.001 0.000 0.267 48 K C -2.636 173.948 176.600 -0.027 0.000 0.991 48 K CA -1.790 54.491 56.287 -0.010 0.000 0.916 48 K CB 1.742 34.249 32.500 0.012 0.000 1.041 48 K HN -0.166 nan 8.250 nan 0.000 0.455 49 P HA -0.002 nan 4.420 nan 0.000 0.272 49 P C -0.685 176.574 177.300 -0.068 0.000 1.230 49 P CA -0.628 62.438 63.100 -0.057 0.000 0.788 49 P CB 0.492 32.147 31.700 -0.075 0.000 0.949 50 L N 4.004 125.181 121.223 -0.077 0.000 2.477 50 L HA 0.151 4.490 4.340 -0.001 0.000 0.272 50 L C -1.535 175.187 176.870 -0.246 0.000 1.157 50 L CA -1.219 53.491 54.840 -0.218 0.000 0.889 50 L CB -0.091 41.799 42.059 -0.281 0.000 1.158 50 L HN 0.296 nan 8.230 nan 0.000 0.473 51 P HA 0.104 nan 4.420 nan 0.000 0.256 51 P C -0.955 176.273 177.300 -0.120 0.000 1.384 51 P CA 0.243 63.202 63.100 -0.234 0.000 0.879 51 P CB -0.426 30.982 31.700 -0.486 0.000 1.403 52 F N -3.985 115.842 119.950 -0.204 0.000 2.831 52 F HA 0.573 5.099 4.527 -0.001 0.000 0.318 52 F C -0.461 175.218 175.800 -0.201 0.000 1.174 52 F CA -1.770 56.090 58.000 -0.233 0.000 0.918 52 F CB 0.387 39.188 39.000 -0.331 0.000 1.364 52 F HN -0.402 nan 8.300 nan 0.000 0.475 53 S N 0.890 116.537 115.700 -0.088 0.000 2.481 53 S HA 0.042 4.511 4.470 -0.001 0.000 0.282 53 S C 0.640 174.959 174.600 -0.468 0.000 1.243 53 S CA -0.260 57.793 58.200 -0.245 0.000 1.078 53 S CB -0.450 62.639 63.200 -0.185 0.000 0.916 53 S HN 0.752 nan 8.310 nan 0.000 0.495 54 Y N 4.485 124.018 120.300 -1.278 0.000 2.384 54 Y HA -0.167 4.383 4.550 -0.001 0.000 0.289 54 Y C 1.337 176.947 175.900 -0.483 0.000 1.152 54 Y CA 2.149 59.602 58.100 -1.079 0.000 1.258 54 Y CB -0.162 37.242 38.460 -1.759 0.000 0.979 54 Y HN 0.756 nan 8.280 nan 0.000 0.549 55 D N 0.541 120.806 120.400 -0.226 0.000 2.265 55 D HA -0.200 4.439 4.640 -0.001 0.000 0.208 55 D C 1.963 178.275 176.300 0.021 0.000 0.977 55 D CA 1.727 55.733 54.000 0.010 0.000 0.871 55 D CB -0.356 40.530 40.800 0.142 0.000 0.925 55 D HN 0.718 nan 8.370 nan 0.000 0.485 56 I N -1.437 119.070 120.570 -0.106 0.000 3.428 56 I HA 0.057 4.227 4.170 -0.001 0.000 0.286 56 I C 1.491 177.639 176.117 0.052 0.000 1.287 56 I CA 0.525 61.834 61.300 0.015 0.000 1.396 56 I CB -0.241 37.694 38.000 -0.108 0.000 1.062 56 I HN 0.020 nan 8.210 nan 0.000 0.471 57 I N -1.326 119.173 120.570 -0.119 0.000 4.082 57 I HA 0.184 4.353 4.170 -0.001 0.000 0.337 57 I C 2.031 177.985 176.117 -0.272 0.000 1.352 57 I CA 0.455 61.642 61.300 -0.189 0.000 1.097 57 I CB -0.413 37.468 38.000 -0.200 0.000 1.048 57 I HN 0.102 nan 8.210 nan 0.000 0.393 58 T N -0.195 114.247 114.554 -0.188 0.000 2.737 58 T HA -0.167 4.182 4.350 -0.001 0.000 0.269 58 T C 1.683 176.430 174.700 0.078 0.000 1.040 58 T CA 1.796 63.906 62.100 0.016 0.000 1.142 58 T CB -0.538 68.391 68.868 0.102 0.000 0.861 58 T HN 0.429 nan 8.240 nan 0.000 0.456 59 M N 0.921 120.526 119.600 0.007 0.000 2.562 59 M HA 0.212 4.691 4.480 -0.001 0.000 0.257 59 M C 2.675 178.938 176.300 -0.063 0.000 1.099 59 M CA 0.847 56.124 55.300 -0.040 0.000 1.099 59 M CB -0.366 32.169 32.600 -0.109 0.000 1.427 59 M HN 0.504 nan 8.290 nan 0.000 0.489 60 G N 0.786 109.541 108.800 -0.075 0.000 2.408 60 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.217 60 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.217 60 G C 0.550 175.399 174.900 -0.085 0.000 1.150 60 G CA 0.286 45.369 45.100 -0.028 0.000 0.776 60 G HN 0.267 nan 8.290 nan 0.000 0.542 66 R N 0.935 121.649 120.500 0.357 0.000 2.328 66 R HA 0.017 4.356 4.340 -0.001 0.000 0.207 66 R C 1.911 178.101 176.300 -0.183 0.000 1.056 66 R CA 0.864 56.771 56.100 -0.321 0.000 1.016 66 R CB -0.162 29.092 30.300 -1.743 0.000 0.872 66 R HN 0.669 nan 8.270 nan 0.000 0.471 67 A N 0.440 123.435 122.820 0.291 0.000 2.024 67 A HA -0.131 4.188 4.320 -0.001 0.000 0.220 67 A C 0.710 178.175 177.584 -0.197 0.000 1.164 67 A CA 0.922 53.048 52.037 0.148 0.000 0.643 67 A CB -0.375 18.792 19.000 0.279 0.000 0.806 67 A HN 0.160 nan 8.150 nan 0.000 0.451 68 F N 1.283 121.179 119.950 -0.089 0.000 2.541 68 F HA 0.359 4.885 4.527 -0.001 0.000 0.351 68 F C 0.107 175.909 175.800 0.004 0.000 1.209 68 F CA 0.296 58.198 58.000 -0.164 0.000 1.277 68 F CB 0.258 38.890 39.000 -0.613 0.000 1.632 68 F HN -0.156 nan 8.300 nan 0.000 0.619 69 T N 0.959 115.605 114.554 0.153 0.000 2.971 69 T HA 0.178 4.527 4.350 -0.001 0.000 0.304 69 T C -0.614 174.184 174.700 0.163 0.000 1.038 69 T CA -1.091 61.105 62.100 0.159 0.000 1.007 69 T CB 1.832 70.828 68.868 0.214 0.000 1.055 69 T HN 0.244 nan 8.240 nan 0.000 0.451 70 K N 2.954 123.398 120.400 0.073 0.000 2.363 70 K HA 0.221 4.541 4.320 -0.001 0.000 0.289 70 K C -1.265 175.319 176.600 -0.027 0.000 1.063 70 K CA -0.156 56.165 56.287 0.056 0.000 0.967 70 K CB 0.170 32.696 32.500 0.044 0.000 0.987 70 K HN 0.556 nan 8.250 nan 0.000 0.473 71 Y N 5.826 126.126 120.300 0.000 0.000 2.342 71 Y HA 0.258 4.807 4.550 -0.001 0.000 0.338 71 Y C -1.632 174.255 175.900 -0.023 0.000 0.965 71 Y CA -2.029 56.059 58.100 -0.020 0.000 1.159 71 Y CB 1.052 39.484 38.460 -0.048 0.000 1.157 71 Y HN 0.639 nan 8.280 nan 0.000 0.486 72 P HA 0.056 nan 4.420 nan 0.000 0.274 72 P C 0.483 177.821 177.300 0.064 0.000 1.237 72 P CA -0.215 62.916 63.100 0.052 0.000 0.793 72 P CB 1.177 32.895 31.700 0.029 0.000 0.977 73 E N 1.142 121.364 120.200 0.037 0.000 2.130 73 E HA -0.167 4.182 4.350 -0.001 0.000 0.196 73 E C 1.891 178.501 176.600 0.016 0.000 0.998 73 E CA 1.664 58.077 56.400 0.022 0.000 0.806 73 E CB -0.741 28.966 29.700 0.011 0.000 0.738 73 E HN 0.727 nan 8.360 nan 0.000 0.459 74 G N 0.095 108.907 108.800 0.021 0.000 2.848 74 G HA2 0.047 4.007 3.960 -0.001 0.000 0.208 74 G HA3 0.047 4.007 3.960 -0.001 0.000 0.208 74 G C 0.543 175.449 174.900 0.010 0.000 1.152 74 G CA -0.088 45.021 45.100 0.016 0.000 0.789 74 G HN 0.116 nan 8.290 nan 0.000 0.531 75 I N 1.268 121.850 120.570 0.018 0.000 2.362 75 I HA 0.451 4.620 4.170 -0.001 0.000 0.289 75 I C 0.418 176.521 176.117 -0.024 0.000 0.994 75 I CA -1.098 60.194 61.300 -0.014 0.000 1.158 75 I CB 1.937 39.918 38.000 -0.032 0.000 1.315 75 I HN -0.029 nan 8.210 nan 0.000 0.451 76 A N 4.420 127.166 122.820 -0.124 0.000 2.524 76 A HA 0.049 4.368 4.320 -0.001 0.000 0.250 76 A C -0.014 177.319 177.584 -0.419 0.000 1.078 76 A CA 0.018 51.939 52.037 -0.193 0.000 0.761 76 A CB -0.018 18.895 19.000 -0.146 0.000 1.012 76 A HN 0.720 nan 8.150 nan 0.000 0.500 77 D N 2.385 122.456 120.400 -0.548 0.000 2.479 77 D HA 0.119 4.758 4.640 -0.001 0.000 0.218 77 D C 0.570 176.516 176.300 -0.591 0.000 1.131 77 D CA -0.240 53.161 54.000 -0.999 0.000 0.916 77 D CB -0.000 40.326 40.800 -0.789 0.000 1.022 77 D HN 0.554 nan 8.370 nan 0.000 0.515 78 Y N 3.844 123.655 120.300 -0.814 0.000 2.274 78 Y HA -0.160 4.390 4.550 -0.001 0.000 0.290 78 Y C 1.135 176.610 175.900 -0.708 0.000 1.145 78 Y CA 1.523 59.176 58.100 -0.745 0.000 1.203 78 Y CB -0.198 37.695 38.460 -0.945 0.000 0.984 78 Y HN 0.357 nan 8.280 nan 0.000 0.533 79 F N -0.052 119.645 119.950 -0.422 0.000 2.098 79 F HA -0.083 4.443 4.527 -0.001 0.000 0.294 79 F C 2.302 178.050 175.800 -0.088 0.000 1.107 79 F CA 1.414 59.117 58.000 -0.496 0.000 1.234 79 F CB -0.486 38.206 39.000 -0.514 0.000 1.002 79 F HN -0.237 nan 8.300 nan 0.000 0.472 80 K N 0.266 120.658 120.400 -0.013 0.000 2.211 80 K HA -0.034 4.285 4.320 -0.001 0.000 0.203 80 K C 2.301 178.876 176.600 -0.042 0.000 1.050 80 K CA 0.967 57.175 56.287 -0.132 0.000 0.945 80 K CB -0.678 31.638 32.500 -0.306 0.000 0.732 80 K HN 0.351 nan 8.250 nan 0.000 0.451 81 G N 1.169 109.893 108.800 -0.126 0.000 2.509 81 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.218 81 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.218 81 G C 1.439 176.297 174.900 -0.071 0.000 1.124 81 G CA 0.957 45.986 45.100 -0.118 0.000 0.776 81 G HN 0.389 nan 8.290 nan 0.000 0.547 82 S N -0.461 115.213 115.700 -0.044 0.000 2.562 82 S HA 0.258 4.728 4.470 -0.001 0.000 0.221 82 S C 0.443 175.076 174.600 0.055 0.000 0.975 82 S CA -0.519 57.647 58.200 -0.057 0.000 0.918 82 S CB -0.228 62.904 63.200 -0.113 0.000 0.772 82 S HN 0.013 nan 8.310 nan 0.000 0.531 83 F N 3.429 123.340 119.950 -0.065 0.000 2.472 83 F HA 0.413 4.939 4.527 -0.001 0.000 0.364 83 F C -1.507 174.266 175.800 -0.045 0.000 1.090 83 F CA -1.812 56.151 58.000 -0.060 0.000 1.188 83 F CB 1.426 40.334 39.000 -0.154 0.000 1.105 83 F HN 0.119 nan 8.300 nan 0.000 0.536 84 P HA 0.136 nan 4.420 nan 0.000 0.295 84 P C 0.713 177.997 177.300 -0.027 0.000 1.274 84 P CA 0.255 63.414 63.100 0.099 0.000 0.943 84 P CB 0.581 32.375 31.700 0.157 0.000 1.462 85 E N 0.795 120.972 120.200 -0.038 0.000 2.153 85 E HA 0.137 4.486 4.350 -0.001 0.000 0.194 85 E C 1.164 177.695 176.600 -0.114 0.000 0.988 85 E CA 1.134 57.505 56.400 -0.047 0.000 0.811 85 E CB -0.588 29.100 29.700 -0.020 0.000 0.746 85 E HN 0.269 nan 8.360 nan 0.000 0.466 86 A N -0.705 121.977 122.820 -0.229 0.000 6.086 86 A HA -0.114 4.205 4.320 -0.001 0.000 0.252 86 A C -0.104 177.528 177.584 0.079 0.000 2.197 86 A CA 1.023 52.911 52.037 -0.248 0.000 0.706 86 A CB -1.522 17.232 19.000 -0.411 0.000 1.023 86 A HN 0.481 nan 8.150 nan 0.000 0.358 87 F N -2.459 117.464 119.950 -0.044 0.000 2.629 87 F HA 0.807 5.333 4.527 -0.001 0.000 0.316 87 F C -0.277 175.578 175.800 0.092 0.000 1.081 87 F CA -0.713 57.327 58.000 0.066 0.000 0.954 87 F CB 1.013 40.120 39.000 0.178 0.000 1.337 87 F HN 0.838 nan 8.300 nan 0.000 0.474 88 Q N 1.384 121.307 119.800 0.206 0.000 2.240 88 Q HA 0.569 4.908 4.340 -0.001 0.000 0.260 88 Q C -1.364 174.888 176.000 0.420 0.000 1.018 88 Q CA -0.881 54.989 55.803 0.110 0.000 0.898 88 Q CB 2.658 31.401 28.738 0.008 0.000 1.301 88 Q HN 0.817 nan 8.270 nan 0.000 0.469 89 W N 0.373 121.767 121.300 0.156 0.000 3.107 89 W HA 0.576 5.235 4.660 -0.001 0.000 0.331 89 W C -1.549 174.950 176.519 -0.034 0.000 1.204 89 W CA -0.787 56.614 57.345 0.092 0.000 1.184 89 W CB 1.008 30.522 29.460 0.091 0.000 1.421 89 W HN 0.791 nan 8.180 nan 0.000 0.544 90 N N 1.944 120.833 118.700 0.316 0.000 2.235 90 N HA 0.675 5.415 4.740 -0.001 0.000 0.293 90 N C -1.691 173.893 175.510 0.123 0.000 1.083 90 N CA -0.833 52.312 53.050 0.159 0.000 0.801 90 N CB 3.494 41.951 38.487 -0.050 0.000 1.559 90 N HN 0.680 nan 8.380 nan 0.000 0.472 91 R N 0.766 121.338 120.500 0.120 0.000 2.643 91 R HA 0.389 4.729 4.340 -0.001 0.000 0.269 91 R C -1.490 174.812 176.300 0.003 0.000 1.037 91 R CA -0.727 55.395 56.100 0.037 0.000 0.894 91 R CB 2.277 32.627 30.300 0.083 0.000 1.238 91 R HN 0.893 nan 8.270 nan 0.000 0.459 92 R N 4.047 124.517 120.500 -0.049 0.000 2.686 92 R HA 0.544 4.884 4.340 -0.001 0.000 0.283 92 R C -1.143 175.122 176.300 -0.058 0.000 0.978 92 R CA -0.837 55.242 56.100 -0.035 0.000 0.897 92 R CB 1.499 31.765 30.300 -0.057 0.000 1.192 92 R HN 0.413 nan 8.270 nan 0.000 0.457 93 I N 1.911 122.434 120.570 -0.078 0.000 2.382 93 I HA 0.270 4.439 4.170 -0.001 0.000 0.286 93 I C -0.316 175.582 176.117 -0.366 0.000 1.002 93 I CA -0.690 60.445 61.300 -0.276 0.000 1.135 93 I CB 2.052 39.800 38.000 -0.420 0.000 1.288 93 I HN 0.561 nan 8.210 nan 0.000 0.448 94 E N 6.184 126.206 120.200 -0.298 0.000 2.081 94 E HA 0.400 4.750 4.350 -0.001 0.000 0.276 94 E C -1.093 175.382 176.600 -0.209 0.000 0.950 94 E CA -0.474 55.826 56.400 -0.166 0.000 0.776 94 E CB 1.295 30.962 29.700 -0.056 0.000 1.094 94 E HN 0.313 nan 8.360 nan 0.000 0.402 95 F N 1.174 121.130 119.950 0.010 0.000 2.380 95 F HA 0.085 4.611 4.527 -0.001 0.000 0.321 95 F C 2.024 177.805 175.800 -0.032 0.000 1.103 95 F CA -0.499 57.470 58.000 -0.053 0.000 1.067 95 F CB 0.757 39.734 39.000 -0.038 0.000 1.265 95 F HN 0.501 nan 8.300 nan 0.000 0.517 96 E N -0.122 120.149 120.200 0.118 0.000 2.209 96 E HA -0.232 4.118 4.350 -0.001 0.000 0.196 96 E C 0.429 177.135 176.600 0.177 0.000 0.993 96 E CA 1.683 58.175 56.400 0.153 0.000 0.819 96 E CB -0.458 29.343 29.700 0.168 0.000 0.745 96 E HN 0.689 nan 8.360 nan 0.000 0.477 97 D N -0.760 119.783 120.400 0.238 0.000 2.388 97 D HA 0.153 4.792 4.640 -0.001 0.000 0.221 97 D C 1.232 177.604 176.300 0.120 0.000 1.133 97 D CA 0.263 54.388 54.000 0.207 0.000 0.831 97 D CB 0.579 41.549 40.800 0.282 0.000 0.962 97 D HN 0.347 nan 8.370 nan 0.000 0.502 98 G N -0.548 108.304 108.800 0.086 0.000 2.213 98 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.236 98 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.236 98 G C 0.729 175.555 174.900 -0.123 0.000 0.991 98 G CA -0.108 44.991 45.100 -0.002 0.000 0.629 98 G HN 0.782 nan 8.290 nan 0.000 0.517 99 G N -0.489 108.172 108.800 -0.231 0.000 2.432 99 G HA2 0.554 4.513 3.960 -0.001 0.000 0.239 99 G HA3 0.554 4.513 3.960 -0.001 0.000 0.239 99 G C -0.307 174.292 174.900 -0.501 0.000 1.291 99 G CA 0.653 45.175 45.100 -0.963 0.000 0.863 99 G HN 1.144 nan 8.290 nan 0.000 0.560 100 V N 3.548 123.130 119.914 -0.552 0.000 2.623 100 V HA 0.399 4.518 4.120 -0.001 0.000 0.304 100 V C -0.266 175.907 176.094 0.132 0.000 1.054 100 V CA -0.688 61.577 62.300 -0.058 0.000 0.882 100 V CB 1.826 33.611 31.823 -0.064 0.000 1.002 100 V HN 0.766 nan 8.190 nan 0.000 0.424 101 I N 4.266 125.057 120.570 0.369 0.000 2.378 101 I HA 0.553 4.723 4.170 -0.001 0.000 0.291 101 I C -0.597 175.627 176.117 0.179 0.000 0.992 101 I CA -0.329 61.180 61.300 0.348 0.000 1.154 101 I CB 1.422 39.700 38.000 0.464 0.000 1.315 101 I HN 0.601 nan 8.210 nan 0.000 0.448 102 N N 8.268 127.046 118.700 0.130 0.000 2.473 102 N HA 0.634 5.373 4.740 -0.001 0.000 0.291 102 N C -1.108 174.475 175.510 0.121 0.000 1.083 102 N CA -0.242 52.859 53.050 0.084 0.000 0.951 102 N CB 1.833 40.339 38.487 0.031 0.000 1.164 102 N HN 0.548 nan 8.380 nan 0.000 0.480 103 M N 0.369 120.058 119.600 0.148 0.000 2.484 103 M HA 0.421 4.901 4.480 -0.001 0.000 0.289 103 M C -1.033 175.354 176.300 0.145 0.000 1.206 103 M CA -0.574 54.844 55.300 0.197 0.000 0.892 103 M CB 2.236 35.041 32.600 0.342 0.000 1.712 103 M HN 0.288 nan 8.290 nan 0.000 0.462 104 S N 0.609 116.224 115.700 -0.141 0.000 2.546 104 S HA 0.710 5.179 4.470 -0.001 0.000 0.274 104 S C -1.376 172.717 174.600 -0.844 0.000 1.121 104 S CA -0.736 57.175 58.200 -0.481 0.000 0.887 104 S CB 2.343 65.338 63.200 -0.341 0.000 1.094 104 S HN 0.645 nan 8.310 nan 0.000 0.474 105 S N 0.968 115.859 115.700 -1.349 0.000 2.547 105 S HA 0.549 5.019 4.470 -0.001 0.000 0.281 105 S C -2.057 172.113 174.600 -0.717 0.000 1.118 105 S CA -0.659 56.875 58.200 -1.111 0.000 0.947 105 S CB 1.435 63.665 63.200 -1.618 0.000 1.053 105 S HN 0.705 nan 8.310 nan 0.000 0.482 106 D N 3.305 123.475 120.400 -0.383 0.000 2.303 106 D HA 0.504 5.143 4.640 -0.001 0.000 0.236 106 D C -0.767 175.410 176.300 -0.205 0.000 1.068 106 D CA -0.265 53.593 54.000 -0.238 0.000 0.830 106 D CB 0.698 41.442 40.800 -0.093 0.000 1.109 106 D HN 0.500 nan 8.370 nan 0.000 0.496 107 I N 3.271 123.686 120.570 -0.259 0.000 2.377 107 I HA 0.371 4.540 4.170 -0.001 0.000 0.293 107 I C 0.280 176.343 176.117 -0.091 0.000 0.987 107 I CA -0.425 60.762 61.300 -0.188 0.000 1.185 107 I CB 1.822 39.559 38.000 -0.439 0.000 1.341 107 I HN 0.403 nan 8.210 nan 0.000 0.455 108 T N 1.998 116.588 114.554 0.059 0.000 2.916 108 T HA 0.478 4.828 4.350 -0.001 0.000 0.292 108 T C -1.145 173.650 174.700 0.158 0.000 1.055 108 T CA -0.788 61.354 62.100 0.069 0.000 1.009 108 T CB 1.902 70.824 68.868 0.091 0.000 1.118 108 T HN 0.357 nan 8.240 nan 0.000 0.497 109 Y N 2.117 122.398 120.300 -0.032 0.000 2.376 109 Y HA 0.493 5.043 4.550 -0.000 0.000 0.326 109 Y C -0.619 175.306 175.900 0.042 0.000 0.970 109 Y CA -1.120 56.993 58.100 0.023 0.000 1.248 109 Y CB 0.966 39.414 38.460 -0.020 0.000 1.117 109 Y HN 0.804 nan 8.280 nan 0.000 0.476 110 K N 3.803 124.027 120.400 -0.293 0.000 2.413 110 K HA 0.405 4.724 4.320 -0.001 0.000 0.257 110 K C -1.252 175.090 176.600 -0.429 0.000 0.946 110 K CA -0.956 55.153 56.287 -0.297 0.000 0.823 110 K CB 1.735 34.156 32.500 -0.132 0.000 1.109 110 K HN 0.385 nan 8.250 nan 0.000 0.427 111 D N 3.129 123.281 120.400 -0.413 0.000 2.658 111 D HA -0.073 4.566 4.640 -0.001 0.000 0.230 111 D C 0.022 176.106 176.300 -0.360 0.000 1.118 111 D CA 0.855 54.549 54.000 -0.510 0.000 0.848 111 D CB 0.411 41.107 40.800 -0.173 0.000 1.160 111 D HN 0.672 nan 8.370 nan 0.000 0.497 112 K N -1.223 118.960 120.400 -0.361 0.000 3.604 112 K HA -0.129 4.190 4.320 -0.001 0.000 0.271 112 K C -0.601 176.057 176.600 0.098 0.000 1.180 112 K CA 0.841 57.155 56.287 0.045 0.000 1.017 112 K CB -1.053 31.471 32.500 0.042 0.000 1.292 112 K HN 0.294 nan 8.250 nan 0.000 0.501 113 V N 1.444 121.326 119.914 -0.054 0.000 2.588 113 V HA 0.473 4.592 4.120 -0.001 0.000 0.304 113 V C -0.352 175.861 176.094 0.197 0.000 1.042 113 V CA -0.790 61.569 62.300 0.099 0.000 0.877 113 V CB 2.050 33.913 31.823 0.066 0.000 0.996 113 V HN 0.144 nan 8.190 nan 0.000 0.425 114 L N 5.091 126.502 121.223 0.313 0.000 2.287 114 L HA 0.580 4.919 4.340 -0.001 0.000 0.287 114 L C -0.774 176.258 176.870 0.271 0.000 1.022 114 L CA -0.309 54.751 54.840 0.367 0.000 0.814 114 L CB 1.102 43.390 42.059 0.383 0.000 1.217 114 L HN 0.771 nan 8.230 nan 0.000 0.420 115 H N 3.728 122.974 119.070 0.294 0.000 2.609 115 H HA 0.498 5.053 4.556 -0.001 0.000 0.344 115 H C -0.973 174.605 175.328 0.417 0.000 1.040 115 H CA -0.445 55.773 56.048 0.283 0.000 1.216 115 H CB 2.179 32.042 29.762 0.168 0.000 1.529 115 H HN 0.730 nan 8.280 nan 0.000 0.519 116 G N 3.101 111.837 108.800 -0.106 0.000 2.470 116 G HA2 0.233 4.192 3.960 -0.001 0.000 0.320 116 G HA3 0.233 4.192 3.960 -0.001 0.000 0.320 116 G C -1.158 173.543 174.900 -0.332 0.000 1.245 116 G CA -0.624 44.408 45.100 -0.113 0.000 0.935 116 G HN 0.656 nan 8.290 nan 0.000 0.476 117 D N 1.494 121.820 120.400 -0.124 0.000 2.392 117 D HA 0.473 5.112 4.640 -0.001 0.000 0.228 117 D C -0.315 175.985 176.300 0.001 0.000 1.074 117 D CA -0.161 53.884 54.000 0.076 0.000 0.838 117 D CB 1.546 42.472 40.800 0.211 0.000 1.067 117 D HN 0.167 nan 8.370 nan 0.000 0.511 118 V N 3.859 123.764 119.914 -0.014 0.000 2.604 118 V HA 0.528 4.647 4.120 -0.001 0.000 0.305 118 V C -0.648 175.427 176.094 -0.031 0.000 1.043 118 V CA -0.877 61.360 62.300 -0.104 0.000 0.888 118 V CB 1.444 33.146 31.823 -0.201 0.000 0.995 118 V HN 0.522 nan 8.190 nan 0.000 0.429 119 W N 2.187 123.351 121.300 -0.226 0.000 2.551 119 W HA 0.799 5.458 4.660 -0.000 0.000 0.330 119 W C 0.026 176.456 176.519 -0.148 0.000 1.063 119 W CA -0.539 56.703 57.345 -0.173 0.000 1.222 119 W CB 1.876 31.255 29.460 -0.135 0.000 1.349 119 W HN 0.685 nan 8.180 nan 0.000 0.536 120 A N 3.384 126.248 122.820 0.074 0.000 2.374 120 A HA 0.817 5.136 4.320 -0.001 0.000 0.305 120 A C -2.133 175.508 177.584 0.096 0.000 1.053 120 A CA -0.673 51.419 52.037 0.092 0.000 0.726 120 A CB 1.247 20.311 19.000 0.107 0.000 1.229 120 A HN 0.584 nan 8.150 nan 0.000 0.431 121 L N 2.589 123.892 121.223 0.134 0.000 2.457 121 L HA 0.720 5.059 4.340 -0.001 0.000 0.266 121 L C 0.087 177.044 176.870 0.144 0.000 0.979 121 L CA 0.031 54.945 54.840 0.124 0.000 0.857 121 L CB 1.560 43.696 42.059 0.128 0.000 1.213 121 L HN 0.837 nan 8.230 nan 0.000 0.418 122 G N 4.078 112.975 108.800 0.162 0.000 2.416 122 G HA2 0.646 4.605 3.960 -0.001 0.000 0.324 122 G HA3 0.646 4.605 3.960 -0.001 0.000 0.324 122 G C -1.184 173.875 174.900 0.265 0.000 1.194 122 G CA -0.247 45.035 45.100 0.303 0.000 0.922 122 G HN 0.884 nan 8.290 nan 0.000 0.467 123 V N -0.119 119.900 119.914 0.175 0.000 3.078 123 V HA 0.652 4.772 4.120 -0.001 0.000 0.311 123 V C 0.279 176.291 176.094 -0.136 0.000 1.138 123 V CA -1.131 61.202 62.300 0.055 0.000 1.007 123 V CB 1.368 33.199 31.823 0.013 0.000 1.045 123 V HN 0.989 nan 8.190 nan 0.000 0.432 124 N N -0.225 118.441 118.700 -0.057 0.000 2.741 124 N HA -0.181 4.558 4.740 -0.001 0.000 0.250 124 N C -0.909 174.498 175.510 -0.172 0.000 1.115 124 N CA 0.691 53.680 53.050 -0.102 0.000 0.724 124 N CB -1.318 37.093 38.487 -0.126 0.000 1.090 124 N HN 0.656 nan 8.380 nan 0.000 0.558 125 F N 1.236 121.193 119.950 0.012 0.000 2.472 125 F HA 0.259 4.785 4.527 -0.001 0.000 0.364 125 F C -1.604 174.195 175.800 -0.000 0.000 1.090 125 F CA -1.890 56.107 58.000 -0.006 0.000 1.188 125 F CB 0.377 39.335 39.000 -0.070 0.000 1.105 125 F HN -0.166 nan 8.300 nan 0.000 0.536 126 P HA -0.001 nan 4.420 nan 0.000 0.262 126 P C -2.059 175.295 177.300 0.091 0.000 1.182 126 P CA -0.783 62.375 63.100 0.097 0.000 0.761 126 P CB 0.352 32.099 31.700 0.079 0.000 0.795 127 P HA -0.153 nan 4.420 nan 0.000 0.221 127 P C 0.689 178.008 177.300 0.032 0.000 1.145 127 P CA 1.374 64.512 63.100 0.063 0.000 0.795 127 P CB -0.171 31.566 31.700 0.061 0.000 0.775 128 N N -1.440 117.273 118.700 0.023 0.000 2.230 128 N HA 0.088 4.828 4.740 -0.001 0.000 0.202 128 N C 0.780 176.277 175.510 -0.021 0.000 1.119 128 N CA -0.025 53.026 53.050 0.002 0.000 0.851 128 N CB -0.595 37.897 38.487 0.008 0.000 0.990 128 N HN -0.078 nan 8.380 nan 0.000 0.497 129 G N 1.237 110.022 108.800 -0.025 0.000 2.580 129 G HA2 0.302 4.262 3.960 -0.001 0.000 0.278 129 G HA3 0.302 4.262 3.960 -0.001 0.000 0.278 129 G C -1.426 173.359 174.900 -0.192 0.000 1.212 129 G CA -1.142 43.907 45.100 -0.085 0.000 0.939 129 G HN -0.020 nan 8.290 nan 0.000 0.513 130 P HA -0.071 nan 4.420 nan 0.000 0.220 130 P C 1.865 178.917 177.300 -0.413 0.000 1.148 130 P CA 0.443 63.290 63.100 -0.420 0.000 0.803 130 P CB 0.175 31.485 31.700 -0.648 0.000 0.782 131 V N 0.066 119.686 119.914 -0.491 0.000 2.255 131 V HA -0.185 3.934 4.120 -0.001 0.000 0.243 131 V C 2.604 178.551 176.094 -0.244 0.000 1.038 131 V CA 1.736 63.769 62.300 -0.446 0.000 1.008 131 V CB -1.090 30.297 31.823 -0.726 0.000 0.645 131 V HN 0.017 nan 8.190 nan 0.000 0.449 132 M N -0.506 118.987 119.600 -0.178 0.000 2.374 132 M HA -0.018 4.461 4.480 -0.001 0.000 0.264 132 M C 1.646 177.914 176.300 -0.054 0.000 1.067 132 M CA 1.293 56.552 55.300 -0.068 0.000 1.103 132 M CB -0.937 31.660 32.600 -0.006 0.000 1.402 132 M HN 0.197 nan 8.290 nan 0.000 0.444 133 K N 0.155 120.506 120.400 -0.083 0.000 2.387 133 K HA 0.125 4.445 4.320 -0.001 0.000 0.198 133 K C 0.080 176.640 176.600 -0.067 0.000 1.022 133 K CA -0.084 56.163 56.287 -0.068 0.000 1.128 133 K CB -0.665 31.794 32.500 -0.069 0.000 0.853 133 K HN 0.492 nan 8.250 nan 0.000 0.523 134 N N 2.017 120.676 118.700 -0.069 0.000 2.714 134 N HA -0.174 4.565 4.740 -0.001 0.000 0.253 134 N C -0.232 175.259 175.510 -0.032 0.000 1.024 134 N CA 0.152 53.190 53.050 -0.020 0.000 0.726 134 N CB -0.053 38.449 38.487 0.025 0.000 0.908 134 N HN 0.131 nan 8.380 nan 0.000 0.542 135 E N 0.005 120.154 120.200 -0.085 0.000 2.472 135 E HA 0.183 4.533 4.350 -0.001 0.000 0.196 135 E C 0.676 177.240 176.600 -0.060 0.000 1.033 135 E CA 0.100 56.452 56.400 -0.081 0.000 0.886 135 E CB 0.417 30.046 29.700 -0.117 0.000 0.944 135 E HN 0.556 nan 8.360 nan 0.000 0.492 136 I N 1.911 122.453 120.570 -0.047 0.000 2.496 136 I HA -0.057 4.113 4.170 -0.001 0.000 0.285 136 I C 1.683 177.846 176.117 0.076 0.000 1.080 136 I CA -0.194 61.118 61.300 0.020 0.000 1.404 136 I CB 1.268 39.285 38.000 0.028 0.000 1.403 136 I HN -0.173 nan 8.210 nan 0.000 0.539 137 V N 3.469 123.428 119.914 0.075 0.000 3.085 137 V HA 0.321 4.440 4.120 -0.001 0.000 0.245 137 V C 0.227 176.391 176.094 0.117 0.000 1.114 137 V CA 0.276 62.624 62.300 0.079 0.000 1.108 137 V CB -0.049 31.791 31.823 0.028 0.000 0.798 137 V HN 0.850 nan 8.190 nan 0.000 0.471 138 M N -0.134 119.554 119.600 0.146 0.000 2.790 138 M HA 0.607 5.087 4.480 -0.001 0.000 0.272 138 M C -1.356 175.071 176.300 0.211 0.000 1.168 138 M CA -0.742 54.658 55.300 0.167 0.000 0.829 138 M CB 1.490 34.157 32.600 0.112 0.000 1.675 138 M HN 0.244 nan 8.290 nan 0.000 0.505 139 E N 0.135 120.433 120.200 0.163 0.000 2.191 139 E HA 0.502 4.851 4.350 -0.001 0.000 0.274 139 E C -1.162 175.449 176.600 0.020 0.000 0.948 139 E CA -0.842 55.556 56.400 -0.003 0.000 0.802 139 E CB 1.532 31.145 29.700 -0.145 0.000 1.137 139 E HN 0.609 nan 8.360 nan 0.000 0.397 140 E N 2.446 122.651 120.200 0.009 0.000 2.392 140 E HA 0.186 4.535 4.350 -0.001 0.000 0.256 140 E C -2.034 174.578 176.600 0.019 0.000 1.145 140 E CA -1.755 54.676 56.400 0.052 0.000 0.929 140 E CB -0.023 29.722 29.700 0.076 0.000 0.998 140 E HN 0.440 nan 8.360 nan 0.000 0.442 141 P HA 0.089 nan 4.420 nan 0.000 0.269 141 P C -1.163 176.165 177.300 0.046 0.000 1.217 141 P CA 0.273 63.408 63.100 0.058 0.000 0.783 141 P CB 0.571 32.298 31.700 0.045 0.000 0.898 142 A N 0.766 123.645 122.820 0.099 0.000 2.556 142 A HA 0.582 4.901 4.320 -0.001 0.000 0.294 142 A C -1.185 176.507 177.584 0.180 0.000 1.091 142 A CA -0.507 51.588 52.037 0.097 0.000 0.704 142 A CB 1.419 20.451 19.000 0.054 0.000 1.300 142 A HN 0.401 nan 8.150 nan 0.000 0.406 143 E N 1.140 121.433 120.200 0.155 0.000 2.176 143 E HA 0.333 4.682 4.350 -0.001 0.000 0.267 143 E C -1.123 175.621 176.600 0.239 0.000 0.893 143 E CA -0.259 56.265 56.400 0.206 0.000 0.761 143 E CB 2.163 31.951 29.700 0.148 0.000 1.133 143 E HN 0.685 nan 8.360 nan 0.000 0.409 144 E N 1.995 122.364 120.200 0.282 0.000 2.166 144 E HA 0.302 4.651 4.350 -0.001 0.000 0.275 144 E C -1.011 175.670 176.600 0.134 0.000 0.941 144 E CA -0.441 56.092 56.400 0.222 0.000 0.784 144 E CB 1.097 30.971 29.700 0.291 0.000 1.115 144 E HN 0.160 nan 8.360 nan 0.000 0.399 145 T N 4.904 119.519 114.554 0.102 0.000 2.767 145 T HA 0.427 4.777 4.350 -0.001 0.000 0.284 145 T C -0.607 173.936 174.700 -0.262 0.000 0.973 145 T CA -0.473 61.524 62.100 -0.172 0.000 0.996 145 T CB 0.335 69.266 68.868 0.105 0.000 0.927 145 T HN 0.307 nan 8.240 nan 0.000 0.456 146 L N 3.647 124.466 121.223 -0.674 0.000 2.362 146 L HA 0.730 5.069 4.340 -0.001 0.000 0.275 146 L C 0.437 177.027 176.870 -0.467 0.000 0.998 146 L CA -0.581 53.943 54.840 -0.526 0.000 0.820 146 L CB 2.151 43.812 42.059 -0.662 0.000 1.270 146 L HN 0.780 nan 8.230 nan 0.000 0.415 147 T N -0.205 114.245 114.554 -0.172 0.000 2.916 147 T HA 0.846 5.196 4.350 -0.001 0.000 0.305 147 T C -0.397 174.246 174.700 -0.096 0.000 1.119 147 T CA -0.770 61.318 62.100 -0.020 0.000 1.008 147 T CB 1.722 70.699 68.868 0.182 0.000 1.129 147 T HN 0.709 nan 8.240 nan 0.000 0.480 148 A N 1.957 124.717 122.820 -0.100 0.000 2.477 148 A HA 0.648 4.967 4.320 -0.001 0.000 0.246 148 A C 0.225 177.738 177.584 -0.118 0.000 1.078 148 A CA -0.248 51.694 52.037 -0.157 0.000 0.770 148 A CB -0.063 18.848 19.000 -0.149 0.000 1.011 148 A HN 1.001 nan 8.150 nan 0.000 0.494 149 K N 1.795 122.091 120.400 -0.173 0.000 2.588 149 K HA 0.346 4.665 4.320 -0.001 0.000 0.250 149 K C -0.305 176.186 176.600 -0.181 0.000 0.972 149 K CA -0.175 56.024 56.287 -0.148 0.000 0.821 149 K CB 0.438 32.852 32.500 -0.144 0.000 1.249 149 K HN 0.768 nan 8.250 nan 0.000 0.442 150 N N 3.244 121.882 118.700 -0.104 0.000 2.710 150 N HA -0.271 4.468 4.740 -0.001 0.000 0.249 150 N C 0.428 175.888 175.510 -0.083 0.000 1.059 150 N CA 0.919 53.923 53.050 -0.076 0.000 0.720 150 N CB -0.822 37.635 38.487 -0.050 0.000 0.983 150 N HN 1.034 nan 8.380 nan 0.000 0.544 151 G N -2.493 106.251 108.800 -0.093 0.000 2.176 151 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.253 151 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.253 151 G C 0.148 174.998 174.900 -0.083 0.000 0.979 151 G CA 0.453 45.512 45.100 -0.069 0.000 0.641 151 G HN 1.151 nan 8.290 nan 0.000 0.530 152 V N -2.649 117.163 119.914 -0.169 0.000 3.126 152 V HA 0.918 5.037 4.120 -0.001 0.000 0.314 152 V C 0.047 175.969 176.094 -0.287 0.000 1.138 152 V CA -1.529 60.662 62.300 -0.181 0.000 1.034 152 V CB 2.074 33.780 31.823 -0.194 0.000 1.075 152 V HN 0.828 nan 8.190 nan 0.000 0.442 153 L N 2.279 123.362 121.223 -0.234 0.000 2.275 153 L HA 0.712 5.052 4.340 -0.001 0.000 0.288 153 L C -0.408 176.410 176.870 -0.086 0.000 1.046 153 L CA 0.090 54.794 54.840 -0.226 0.000 0.805 153 L CB 1.189 43.064 42.059 -0.307 0.000 1.193 153 L HN 0.644 nan 8.230 nan 0.000 0.426 154 V N 4.767 124.551 119.914 -0.216 0.000 2.417 154 V HA 0.769 4.888 4.120 -0.001 0.000 0.291 154 V C 0.552 176.427 176.094 -0.364 0.000 1.024 154 V CA -0.393 61.710 62.300 -0.328 0.000 0.861 154 V CB 1.245 32.778 31.823 -0.483 0.000 0.985 154 V HN 0.909 nan 8.190 nan 0.000 0.436 155 G N 3.396 112.010 108.800 -0.310 0.000 2.461 155 G HA2 0.727 4.687 3.960 -0.001 0.000 0.323 155 G HA3 0.727 4.687 3.960 -0.001 0.000 0.323 155 G C -1.332 173.277 174.900 -0.485 0.000 1.229 155 G CA -0.381 44.575 45.100 -0.240 0.000 0.941 155 G HN 0.431 nan 8.290 nan 0.000 0.477 156 F N 0.812 120.802 119.950 0.068 0.000 2.482 156 F HA 0.558 5.085 4.527 -0.001 0.000 0.331 156 F C 0.150 175.990 175.800 0.066 0.000 1.115 156 F CA -0.873 57.169 58.000 0.070 0.000 0.955 156 F CB 2.450 41.496 39.000 0.076 0.000 1.136 156 F HN 0.519 nan 8.300 nan 0.000 0.452 157 C N 5.775 125.197 119.300 0.204 0.000 2.679 157 C HA 0.525 4.984 4.460 -0.001 0.000 0.354 157 C C -2.798 172.212 174.990 0.034 0.000 1.067 157 C CA -2.111 56.973 59.018 0.110 0.000 1.317 157 C CB 0.628 28.394 27.740 0.044 0.000 1.843 157 C HN 0.527 nan 8.230 nan 0.000 0.459 158 P HA 0.229 nan 4.420 nan 0.000 0.268 158 P C -0.941 176.289 177.300 -0.117 0.000 1.204 158 P CA 0.427 63.437 63.100 -0.149 0.000 0.768 158 P CB 0.442 32.041 31.700 -0.168 0.000 0.842 159 K N 2.107 122.429 120.400 -0.129 0.000 2.292 159 K HA 0.721 5.040 4.320 -0.001 0.000 0.257 159 K C -0.690 175.866 176.600 -0.073 0.000 0.940 159 K CA -0.720 55.481 56.287 -0.142 0.000 0.811 159 K CB 2.527 34.976 32.500 -0.084 0.000 1.120 159 K HN 0.376 nan 8.250 nan 0.000 0.428 160 A N 3.691 126.423 122.820 -0.147 0.000 2.319 160 A HA 0.632 4.951 4.320 -0.001 0.000 0.310 160 A C -1.472 176.112 177.584 -0.001 0.000 1.152 160 A CA -0.654 51.460 52.037 0.128 0.000 0.783 160 A CB 0.385 19.466 19.000 0.135 0.000 1.184 160 A HN 0.600 nan 8.150 nan 0.000 0.474 161 Y N 1.976 122.507 120.300 0.384 0.000 2.328 161 Y HA 0.477 5.027 4.550 -0.001 0.000 0.337 161 Y C 0.062 176.075 175.900 0.187 0.000 0.966 161 Y CA -0.744 57.537 58.100 0.301 0.000 1.136 161 Y CB 1.718 40.379 38.460 0.335 0.000 1.170 161 Y HN 0.648 nan 8.280 nan 0.000 0.470 162 L N 4.973 126.285 121.223 0.148 0.000 2.331 162 L HA 0.412 4.752 4.340 -0.001 0.000 0.278 162 L C -0.901 175.914 176.870 -0.092 0.000 1.106 162 L CA 0.013 54.713 54.840 -0.232 0.000 0.824 162 L CB 0.147 42.075 42.059 -0.218 0.000 1.142 162 L HN 0.553 nan 8.230 nan 0.000 0.443 163 L N 4.813 125.935 121.223 -0.168 0.000 2.358 163 L HA 0.409 4.749 4.340 -0.001 0.000 0.268 163 L C 1.377 178.191 176.870 -0.093 0.000 1.032 163 L CA -0.899 53.885 54.840 -0.093 0.000 0.805 163 L CB 0.963 42.966 42.059 -0.092 0.000 1.253 163 L HN 0.648 nan 8.230 nan 0.000 0.452 164 K N 0.675 121.037 120.400 -0.064 0.000 2.113 164 K HA -0.205 4.115 4.320 -0.001 0.000 0.208 164 K C 1.168 177.734 176.600 -0.057 0.000 1.047 164 K CA 1.977 58.232 56.287 -0.054 0.000 0.928 164 K CB -0.126 32.347 32.500 -0.046 0.000 0.716 164 K HN 0.733 nan 8.250 nan 0.000 0.446 165 D N -1.159 119.204 120.400 -0.061 0.000 2.363 165 D HA -0.019 4.621 4.640 -0.001 0.000 0.226 165 D C 1.112 177.379 176.300 -0.055 0.000 1.020 165 D CA 0.952 54.923 54.000 -0.049 0.000 0.892 165 D CB 0.186 40.963 40.800 -0.039 0.000 0.900 165 D HN 0.310 nan 8.370 nan 0.000 0.531 166 G N -0.650 108.095 108.800 -0.091 0.000 2.195 166 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.246 166 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.246 166 G C 0.463 175.265 174.900 -0.163 0.000 0.984 166 G CA 0.304 45.336 45.100 -0.114 0.000 0.633 166 G HN 0.527 nan 8.290 nan 0.000 0.525 167 S N -0.504 115.118 115.700 -0.130 0.000 2.655 167 S HA 0.733 5.202 4.470 -0.001 0.000 0.265 167 S C -0.338 174.121 174.600 -0.235 0.000 1.240 167 S CA -0.360 57.790 58.200 -0.084 0.000 0.986 167 S CB 1.025 64.222 63.200 -0.005 0.000 0.985 167 S HN 0.323 nan 8.310 nan 0.000 0.562 168 Y N -0.232 120.036 120.300 -0.053 0.000 2.420 168 Y HA 0.508 5.058 4.550 -0.001 0.000 0.334 168 Y C -0.580 175.124 175.900 -0.327 0.000 1.094 168 Y CA -0.662 57.341 58.100 -0.162 0.000 1.126 168 Y CB 1.152 39.497 38.460 -0.191 0.000 1.217 168 Y HN 0.669 nan 8.280 nan 0.000 0.462 169 Y N 2.840 123.043 120.300 -0.161 0.000 2.350 169 Y HA 0.519 5.069 4.550 -0.001 0.000 0.338 169 Y C -1.883 174.068 175.900 0.086 0.000 0.961 169 Y CA -1.612 56.424 58.100 -0.108 0.000 1.100 169 Y CB 0.578 39.072 38.460 0.056 0.000 1.179 169 Y HN 0.486 nan 8.280 nan 0.000 0.454 170 Y N 3.355 123.647 120.300 -0.014 0.000 2.487 170 Y HA 0.834 5.383 4.550 -0.001 0.000 0.337 170 Y C 0.559 176.418 175.900 -0.069 0.000 1.076 170 Y CA -1.145 56.962 58.100 0.010 0.000 1.115 170 Y CB 2.143 40.590 38.460 -0.022 0.000 1.235 170 Y HN 0.776 nan 8.280 nan 0.000 0.468 171 G N -0.180 108.695 108.800 0.126 0.000 2.690 171 G HA2 0.516 4.475 3.960 -0.001 0.000 0.291 171 G HA3 0.516 4.475 3.960 -0.001 0.000 0.291 171 G C -2.260 172.506 174.900 -0.223 0.000 1.403 171 G CA -0.844 44.169 45.100 -0.146 0.000 0.864 171 G HN 0.620 nan 8.290 nan 0.000 0.480 172 H N 0.060 119.037 119.070 -0.155 0.000 2.511 172 H HA 0.534 5.089 4.556 -0.001 0.000 0.328 172 H C 0.077 175.346 175.328 -0.099 0.000 1.044 172 H CA -0.370 55.632 56.048 -0.077 0.000 1.212 172 H CB 1.862 31.602 29.762 -0.037 0.000 1.428 172 H HN 0.502 nan 8.280 nan 0.000 0.483 173 M N 3.080 122.703 119.600 0.038 0.000 2.238 173 M HA 0.402 4.881 4.480 -0.001 0.000 0.350 173 M C -1.033 175.305 176.300 0.063 0.000 1.138 173 M CA -0.181 55.116 55.300 -0.004 0.000 1.040 173 M CB 0.734 33.302 32.600 -0.054 0.000 1.639 173 M HN 0.526 nan 8.290 nan 0.000 0.451 174 T N 3.426 117.991 114.554 0.019 0.000 2.812 174 T HA 0.536 4.885 4.350 -0.001 0.000 0.282 174 T C -0.906 173.730 174.700 -0.105 0.000 0.990 174 T CA -0.546 61.549 62.100 -0.010 0.000 0.960 174 T CB 1.573 70.495 68.868 0.090 0.000 0.948 174 T HN 0.682 nan 8.240 nan 0.000 0.438 175 T N 3.167 117.619 114.554 -0.169 0.000 2.861 175 T HA 0.559 4.908 4.350 -0.001 0.000 0.287 175 T C -0.765 173.881 174.700 -0.090 0.000 1.003 175 T CA -0.525 61.419 62.100 -0.259 0.000 0.977 175 T CB 0.831 69.343 68.868 -0.594 0.000 0.996 175 T HN 0.437 nan 8.240 nan 0.000 0.448 176 F N 2.438 122.181 119.950 -0.345 0.000 2.415 176 F HA 0.487 5.013 4.527 -0.001 0.000 0.348 176 F C -0.531 175.164 175.800 -0.176 0.000 1.119 176 F CA -1.073 56.809 58.000 -0.196 0.000 1.069 176 F CB 1.080 40.044 39.000 -0.061 0.000 1.124 176 F HN 0.519 nan 8.300 nan 0.000 0.472 177 Y N 2.588 123.100 120.300 0.354 0.000 2.352 177 Y HA 0.525 5.074 4.550 -0.001 0.000 0.339 177 Y C -0.142 176.011 175.900 0.422 0.000 0.992 177 Y CA -1.016 57.382 58.100 0.496 0.000 1.100 177 Y CB 1.633 40.446 38.460 0.588 0.000 1.192 177 Y HN 0.430 nan 8.280 nan 0.000 0.458 178 R N 2.063 122.919 120.500 0.593 0.000 2.502 178 R HA 0.444 4.784 4.340 -0.001 0.000 0.300 178 R C -0.815 175.703 176.300 0.364 0.000 0.984 178 R CA -0.480 55.880 56.100 0.434 0.000 0.882 178 R CB 1.504 31.969 30.300 0.275 0.000 1.180 178 R HN 0.753 nan 8.270 nan 0.000 0.444 179 S N 2.534 118.359 115.700 0.209 0.000 2.562 179 S HA 0.088 4.558 4.470 -0.001 0.000 0.281 179 S C 0.605 175.240 174.600 0.058 0.000 1.333 179 S CA -0.005 58.173 58.200 -0.037 0.000 1.052 179 S CB 0.785 63.736 63.200 -0.415 0.000 0.884 179 S HN 0.709 nan 8.310 nan 0.000 0.506 180 K N 2.110 122.536 120.400 0.044 0.000 2.404 180 K HA 0.109 4.428 4.320 -0.001 0.000 0.194 180 K C 0.287 176.891 176.600 0.007 0.000 1.023 180 K CA 0.021 56.326 56.287 0.030 0.000 1.094 180 K CB 0.179 32.692 32.500 0.022 0.000 0.841 180 K HN 0.463 nan 8.250 nan 0.000 0.523 181 K N 2.168 122.558 120.400 -0.015 0.000 2.310 181 K HA 0.070 4.389 4.320 -0.001 0.000 0.290 181 K C -0.379 176.221 176.600 0.000 0.000 1.077 181 K CA -0.029 56.249 56.287 -0.015 0.000 0.922 181 K CB 0.864 33.342 32.500 -0.036 0.000 1.057 181 K HN -0.175 nan 8.250 nan 0.000 0.479 182 S N 3.203 118.909 115.700 0.009 0.000 2.544 182 S HA 0.174 4.643 4.470 -0.001 0.000 0.290 182 S C 1.063 175.673 174.600 0.016 0.000 1.276 182 S CA 1.219 59.429 58.200 0.016 0.000 1.075 182 S CB -0.070 63.138 63.200 0.014 0.000 0.849 182 S HN 0.956 nan 8.310 nan 0.000 0.494 183 G N 3.164 111.978 108.800 0.023 0.000 2.162 183 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.260 183 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.260 183 G C 0.059 174.975 174.900 0.026 0.000 0.976 183 G CA 0.498 45.611 45.100 0.022 0.000 0.655 183 G HN 0.864 nan 8.290 nan 0.000 0.533 184 Q N 1.470 121.291 119.800 0.035 0.000 2.289 184 Q HA 0.368 4.708 4.340 -0.001 0.000 0.273 184 Q C -1.553 174.509 176.000 0.102 0.000 1.029 184 Q CA -1.197 54.633 55.803 0.045 0.000 0.896 184 Q CB 0.724 29.462 28.738 -0.002 0.000 1.182 184 Q HN 0.361 nan 8.270 nan 0.000 0.385 185 P HA 0.053 nan 4.420 nan 0.000 0.272 185 P C -0.714 176.615 177.300 0.048 0.000 1.223 185 P CA -0.001 63.122 63.100 0.038 0.000 0.784 185 P CB 0.730 32.432 31.700 0.003 0.000 0.923 186 L N 3.362 124.536 121.223 -0.080 0.000 2.418 186 L HA 0.343 4.682 4.340 -0.001 0.000 0.265 186 L C -1.399 175.344 176.870 -0.211 0.000 1.143 186 L CA -1.759 52.901 54.840 -0.300 0.000 0.809 186 L CB 0.075 41.939 42.059 -0.325 0.000 1.124 186 L HN 0.368 nan 8.230 nan 0.000 0.456 187 P HA 0.182 nan 4.420 nan 0.000 0.276 187 P C -0.278 176.988 177.300 -0.057 0.000 1.261 187 P CA -0.428 62.587 63.100 -0.141 0.000 0.800 187 P CB 0.613 32.226 31.700 -0.144 0.000 1.066 188 G N -0.162 108.638 108.800 0.001 0.000 2.634 188 G HA2 0.240 4.199 3.960 -0.001 0.000 0.255 188 G HA3 0.240 4.199 3.960 -0.001 0.000 0.255 188 G C -0.739 174.269 174.900 0.181 0.000 1.205 188 G CA -0.618 44.526 45.100 0.073 0.000 0.884 188 G HN 0.462 nan 8.290 nan 0.000 0.549 189 F N 2.911 122.864 119.950 0.006 0.000 2.623 189 F HA 0.254 4.781 4.527 -0.001 0.000 0.383 189 F C 0.946 176.736 175.800 -0.017 0.000 1.077 189 F CA 0.658 58.616 58.000 -0.069 0.000 1.268 189 F CB 0.210 39.147 39.000 -0.105 0.000 1.053 189 F HN 0.733 nan 8.300 nan 0.000 0.571 190 H N 3.580 122.027 119.070 -1.039 0.000 2.883 190 H HA 0.427 4.983 4.556 -0.001 0.000 0.277 190 H C -1.975 172.630 175.328 -1.204 0.000 1.451 190 H CA -1.249 54.281 56.048 -0.863 0.000 1.157 190 H CB 0.554 30.129 29.762 -0.312 0.000 1.851 190 H HN 0.480 nan 8.280 nan 0.000 0.566 191 F N -0.177 119.421 119.950 -0.586 0.000 2.593 191 F HA 0.655 5.182 4.527 -0.001 0.000 0.320 191 F C -0.001 175.516 175.800 -0.472 0.000 1.060 191 F CA -0.894 56.727 58.000 -0.631 0.000 0.940 191 F CB 2.114 40.618 39.000 -0.827 0.000 1.268 191 F HN 0.307 nan 8.300 nan 0.000 0.475 192 I N 2.029 122.541 120.570 -0.097 0.000 2.466 192 I HA 0.314 4.484 4.170 -0.001 0.000 0.289 192 I C -0.920 175.136 176.117 -0.102 0.000 1.026 192 I CA -0.941 60.276 61.300 -0.138 0.000 1.078 192 I CB 2.037 39.897 38.000 -0.234 0.000 1.249 192 I HN 0.555 nan 8.210 nan 0.000 0.429 193 K N 5.472 125.863 120.400 -0.014 0.000 2.172 193 K HA 0.555 4.874 4.320 -0.001 0.000 0.276 193 K C -0.912 175.577 176.600 -0.185 0.000 1.013 193 K CA -0.588 55.700 56.287 0.002 0.000 0.913 193 K CB 1.240 33.766 32.500 0.043 0.000 1.055 193 K HN 0.528 nan 8.250 nan 0.000 0.461 194 H N 1.822 120.952 119.070 0.100 0.000 2.637 194 H HA 0.370 4.926 4.556 -0.001 0.000 0.363 194 H C -0.977 174.415 175.328 0.106 0.000 1.131 194 H CA -0.919 55.196 56.048 0.112 0.000 1.183 194 H CB 2.432 32.248 29.762 0.090 0.000 1.637 194 H HN 0.568 nan 8.280 nan 0.000 0.531 195 R N 3.026 123.698 120.500 0.287 0.000 2.500 195 R HA 0.335 4.674 4.340 -0.001 0.000 0.299 195 R C -1.735 174.727 176.300 0.270 0.000 1.038 195 R CA -0.647 55.590 56.100 0.227 0.000 0.903 195 R CB 1.312 31.706 30.300 0.158 0.000 1.177 195 R HN 0.552 nan 8.270 nan 0.000 0.455 196 L N 5.309 126.641 121.223 0.182 0.000 2.322 196 L HA 0.620 4.959 4.340 -0.001 0.000 0.281 196 L C -1.391 175.557 176.870 0.130 0.000 1.014 196 L CA -0.755 54.171 54.840 0.143 0.000 0.815 196 L CB 1.852 43.972 42.059 0.103 0.000 1.247 196 L HN 0.374 nan 8.230 nan 0.000 0.421 197 V N 4.371 124.358 119.914 0.122 0.000 2.638 197 V HA 0.356 4.476 4.120 -0.001 0.000 0.306 197 V C -0.615 175.526 176.094 0.077 0.000 1.052 197 V CA -0.950 61.414 62.300 0.108 0.000 0.885 197 V CB 2.047 33.944 31.823 0.124 0.000 0.999 197 V HN 0.631 nan 8.190 nan 0.000 0.424 198 K N 2.354 122.802 120.400 0.080 0.000 2.273 198 K HA 0.255 4.574 4.320 -0.001 0.000 0.287 198 K C 1.050 177.665 176.600 0.026 0.000 1.089 198 K CA 0.061 56.379 56.287 0.052 0.000 0.909 198 K CB 0.970 33.516 32.500 0.077 0.000 1.123 198 K HN 0.917 nan 8.250 nan 0.000 0.473 199 T N -0.080 114.476 114.554 0.004 0.000 3.043 199 T HA -0.022 4.327 4.350 -0.001 0.000 0.263 199 T C 0.571 175.261 174.700 -0.017 0.000 1.094 199 T CA 0.480 62.581 62.100 0.002 0.000 1.127 199 T CB 0.202 69.072 68.868 0.002 0.000 0.905 199 T HN 0.392 nan 8.240 nan 0.000 0.490 200 K N 0.286 120.663 120.400 -0.039 0.000 2.525 200 K HA 0.599 4.919 4.320 -0.001 0.000 0.254 200 K C -2.260 174.290 176.600 -0.082 0.000 0.934 200 K CA -0.795 55.459 56.287 -0.055 0.000 0.802 200 K CB 2.712 35.179 32.500 -0.055 0.000 1.295 200 K HN -0.017 nan 8.250 nan 0.000 0.433 201 V N 3.572 123.430 119.914 -0.094 0.000 2.567 201 V HA 0.287 4.407 4.120 -0.001 0.000 0.298 201 V C -0.801 175.191 176.094 -0.170 0.000 1.047 201 V CA -0.955 61.264 62.300 -0.134 0.000 0.880 201 V CB 1.603 33.356 31.823 -0.117 0.000 1.009 201 V HN 0.741 nan 8.190 nan 0.000 0.429 202 E N 4.713 124.811 120.200 -0.170 0.000 2.349 202 E HA 0.415 4.764 4.350 -0.001 0.000 0.265 202 E C -2.478 173.975 176.600 -0.244 0.000 1.064 202 E CA -2.478 53.824 56.400 -0.165 0.000 0.886 202 E CB 0.801 30.434 29.700 -0.112 0.000 1.036 202 E HN 0.352 nan 8.360 nan 0.000 0.413 203 P HA 0.005 nan 4.420 nan 0.000 0.265 203 P C 0.580 177.720 177.300 -0.267 0.000 1.187 203 P CA 1.024 63.967 63.100 -0.262 0.000 0.766 203 P CB 0.353 31.948 31.700 -0.174 0.000 0.820 204 G N 2.304 110.890 108.800 -0.355 0.000 2.155 204 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.257 204 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.257 204 G C 0.475 175.294 174.900 -0.134 0.000 0.983 204 G CA 0.033 44.986 45.100 -0.245 0.000 0.676 204 G HN 0.518 nan 8.290 nan 0.000 0.528 205 F N -1.387 118.470 119.950 -0.154 0.000 3.100 205 F HA -0.279 4.247 4.527 -0.001 0.000 0.283 205 F C 1.860 177.617 175.800 -0.072 0.000 0.900 205 F CA 1.574 59.462 58.000 -0.188 0.000 1.010 205 F CB -1.532 37.350 39.000 -0.195 0.000 1.029 205 F HN 0.418 nan 8.300 nan 0.000 0.637 206 K N -0.660 119.748 120.400 0.014 0.000 2.211 206 K HA 0.021 4.341 4.320 -0.001 0.000 0.203 206 K C 0.862 177.491 176.600 0.048 0.000 1.050 206 K CA 0.902 57.198 56.287 0.015 0.000 0.945 206 K CB 0.124 32.601 32.500 -0.038 0.000 0.732 206 K HN 0.264 nan 8.250 nan 0.000 0.451 207 M N 0.708 120.311 119.600 0.004 0.000 2.371 207 M HA 0.273 4.752 4.480 -0.001 0.000 0.287 207 M C -1.602 174.629 176.300 -0.114 0.000 1.149 207 M CA -0.620 54.668 55.300 -0.019 0.000 0.929 207 M CB 2.593 35.172 32.600 -0.035 0.000 1.683 207 M HN -0.340 nan 8.290 nan 0.000 0.470 208 V N 2.203 122.005 119.914 -0.186 0.000 2.760 208 V HA 0.437 4.556 4.120 -0.001 0.000 0.309 208 V C -0.676 175.301 176.094 -0.196 0.000 1.077 208 V CA -0.799 61.331 62.300 -0.283 0.000 0.910 208 V CB 2.595 34.010 31.823 -0.680 0.000 1.008 208 V HN 0.779 nan 8.190 nan 0.000 0.424 209 E N 3.851 123.967 120.200 -0.139 0.000 2.151 209 E HA 0.602 4.951 4.350 -0.001 0.000 0.275 209 E C -0.876 175.669 176.600 -0.092 0.000 0.936 209 E CA -0.562 55.773 56.400 -0.109 0.000 0.777 209 E CB 1.881 31.534 29.700 -0.078 0.000 1.108 209 E HN 0.772 nan 8.360 nan 0.000 0.401 210 Q N 0.879 120.616 119.800 -0.105 0.000 2.389 210 Q HA 0.800 5.139 4.340 -0.001 0.000 0.277 210 Q C -1.589 174.310 176.000 -0.169 0.000 1.082 210 Q CA -1.233 54.523 55.803 -0.080 0.000 0.810 210 Q CB 2.111 30.843 28.738 -0.008 0.000 1.374 210 Q HN 0.419 nan 8.270 nan 0.000 0.422 211 A N 1.540 124.275 122.820 -0.142 0.000 2.365 211 A HA 0.649 4.968 4.320 -0.001 0.000 0.318 211 A C -1.270 176.185 177.584 -0.215 0.000 1.091 211 A CA -0.612 51.270 52.037 -0.259 0.000 0.763 211 A CB 1.962 20.857 19.000 -0.176 0.000 1.248 211 A HN 0.763 nan 8.150 nan 0.000 0.442 212 E N 1.345 121.327 120.200 -0.364 0.000 2.234 212 E HA 0.526 4.876 4.350 -0.001 0.000 0.266 212 E C -1.910 174.615 176.600 -0.125 0.000 0.877 212 E CA -0.355 55.988 56.400 -0.096 0.000 0.758 212 E CB 1.318 31.036 29.700 0.030 0.000 1.170 212 E HN 0.624 nan 8.360 nan 0.000 0.415 213 Y N 0.979 121.369 120.300 0.149 0.000 2.352 213 Y HA 0.641 5.190 4.550 -0.001 0.000 0.339 213 Y C 0.123 176.109 175.900 0.143 0.000 0.992 213 Y CA -0.707 57.482 58.100 0.149 0.000 1.100 213 Y CB 2.227 40.741 38.460 0.091 0.000 1.192 213 Y HN 0.513 nan 8.280 nan 0.000 0.458 214 A N 1.954 124.919 122.820 0.240 0.000 2.459 214 A HA 0.835 5.154 4.320 -0.001 0.000 0.296 214 A C -1.007 176.586 177.584 0.016 0.000 1.039 214 A CA -0.644 51.431 52.037 0.063 0.000 0.698 214 A CB 1.343 20.382 19.000 0.065 0.000 1.261 214 A HN 0.586 nan 8.150 nan 0.000 0.405 215 T N 1.580 116.094 114.554 -0.067 0.000 2.928 215 T HA 0.646 4.996 4.350 -0.001 0.000 0.296 215 T C -0.002 174.633 174.700 -0.109 0.000 1.000 215 T CA 0.123 62.183 62.100 -0.066 0.000 0.989 215 T CB 1.566 70.430 68.868 -0.007 0.000 1.005 215 T HN 1.414 nan 8.240 nan 0.000 0.442 216 A N 3.280 125.916 122.820 -0.306 0.000 2.388 216 A HA 0.733 5.053 4.320 -0.001 0.000 0.257 216 A C -0.159 177.379 177.584 -0.077 0.000 1.095 216 A CA -0.146 51.672 52.037 -0.365 0.000 0.791 216 A CB -0.172 18.138 19.000 -1.150 0.000 1.029 216 A HN 1.112 nan 8.150 nan 0.000 0.489 217 H N -1.714 117.341 119.070 -0.025 0.000 3.017 217 H HA 0.680 5.236 4.556 -0.001 0.000 0.346 217 H C -0.558 174.884 175.328 0.190 0.000 1.286 217 H CA -0.540 55.531 56.048 0.038 0.000 1.120 217 H CB 0.804 30.569 29.762 0.005 0.000 1.860 217 H HN 0.752 nan 8.280 nan 0.000 0.542 218 V N -1.892 118.169 119.914 0.245 0.000 3.369 218 V HA 0.476 4.595 4.120 -0.001 0.000 0.301 218 V C 0.290 176.591 176.094 0.346 0.000 1.184 218 V CA -0.918 61.567 62.300 0.309 0.000 1.013 218 V CB 1.422 33.382 31.823 0.228 0.000 1.230 218 V HN 1.049 nan 8.190 nan 0.000 0.464 219 C N 2.065 121.561 119.300 0.327 0.000 2.499 219 C HA 0.476 4.936 4.460 -0.001 0.000 0.386 219 C C 1.239 176.305 174.990 0.127 0.000 1.293 219 C CA 0.411 59.547 59.018 0.197 0.000 1.884 219 C CB -0.917 26.960 27.740 0.228 0.000 2.509 219 C HN 1.081 nan 8.230 nan 0.000 0.566 220 D N 4.430 124.872 120.400 0.069 0.000 2.349 220 D HA 0.055 4.694 4.640 -0.001 0.000 0.214 220 D C 0.447 176.761 176.300 0.024 0.000 1.063 220 D CA 0.038 54.062 54.000 0.041 0.000 0.847 220 D CB -0.329 40.479 40.800 0.013 0.000 0.933 220 D HN 0.607 nan 8.370 nan 0.000 0.513 221 L N 0.915 122.153 121.223 0.024 0.000 2.461 221 L HA 0.273 4.612 4.340 -0.001 0.000 0.272 221 L C -1.584 175.300 176.870 0.024 0.000 1.197 221 L CA -1.629 53.221 54.840 0.016 0.000 0.836 221 L CB -0.126 41.942 42.059 0.014 0.000 1.105 221 L HN -0.138 nan 8.230 nan 0.000 0.477 222 P HA 0.219 nan 4.420 nan 0.000 0.272 222 P C -0.213 177.098 177.300 0.018 0.000 1.254 222 P CA -0.273 62.836 63.100 0.016 0.000 0.795 222 P CB 0.755 32.460 31.700 0.009 0.000 1.022 223 K N -1.857 118.553 120.400 0.016 0.000 8.083 223 K HA -0.050 4.269 4.320 -0.001 0.000 0.192 223 K C -1.869 174.741 176.600 0.018 0.000 1.594 223 K CA 0.879 57.174 56.287 0.014 0.000 0.937 223 K CB -2.797 29.711 32.500 0.013 0.000 0.366 223 K HN 0.563 nan 8.250 nan 0.000 0.430 224 P HA 0.000 nan 4.420 nan 0.000 0.216 224 P CA 0.000 63.117 63.100 0.029 0.000 0.800 224 P CB 0.000 31.721 31.700 0.034 0.000 0.726