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 2h6j_1_C DATA FIRST_RESID 9 DATA SEQUENCE AEQIMRDRSE LARKGIARGR SVVVLTFRDG VLFVAENPST ALHKVSELYD DATA SEQUENCE RLGFAAVGKY NEFENLRRAG IVHADMRGYS YDRRDVTGRS LANAYAQTLG DATA SEQUENCE TIFTEQPKPY EVEICVAEVG RVGSPKAPQL YRITYDGSIV DEQHFVVMGG DATA SEQUENCE TTEPIATAMR ESYRADLDLE AAVGIAVNAL RQGGXXXXXX XXVDVASLEV DATA SEQUENCE AVLDQSRPRR AFRRIAGTAL EQLVPAE 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.593 177.584 0.015 0.000 1.274 9 A CA 0.000 52.045 52.037 0.013 0.000 0.836 9 A CB 0.000 19.006 19.000 0.009 0.000 0.831 10 E N 0.801 121.013 120.200 0.019 0.000 1.661 10 E HA -0.123 4.227 4.350 -0.000 0.000 0.199 10 E C 0.253 176.873 176.600 0.034 0.000 0.682 10 E CA 0.663 57.077 56.400 0.023 0.000 1.423 10 E CB -1.321 28.392 29.700 0.022 0.000 4.530 10 E HN 0.873 nan 8.360 nan 0.000 0.611 11 Q N 0.870 120.692 119.800 0.036 0.000 2.620 11 Q HA 0.387 4.727 4.340 -0.000 0.000 0.333 11 Q C 1.283 177.314 176.000 0.051 0.000 1.017 11 Q CA -0.078 55.754 55.803 0.049 0.000 0.962 11 Q CB 0.131 28.895 28.738 0.043 0.000 1.297 11 Q HN 0.686 nan 8.270 nan 0.000 0.419 12 I N -0.318 120.277 120.570 0.042 0.000 2.617 12 I HA -0.144 4.026 4.170 -0.000 0.000 0.256 12 I C 1.785 177.931 176.117 0.049 0.000 1.167 12 I CA 0.652 61.968 61.300 0.027 0.000 1.469 12 I CB -0.631 37.371 38.000 0.002 0.000 1.098 12 I HN 0.217 nan 8.210 nan 0.000 0.436 13 M N 0.888 120.542 119.600 0.091 0.000 2.106 13 M HA -0.235 4.245 4.480 -0.000 0.000 0.259 13 M C 2.741 179.186 176.300 0.242 0.000 1.068 13 M CA 2.208 57.631 55.300 0.205 0.000 1.100 13 M CB -2.033 30.714 32.600 0.245 0.000 1.351 13 M HN 0.385 nan 8.290 nan 0.000 0.404 14 R N 0.953 121.545 120.500 0.154 0.000 2.103 14 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 14 R C 1.864 178.244 176.300 0.134 0.000 1.132 14 R CA 2.502 58.683 56.100 0.135 0.000 0.925 14 R CB -2.140 28.211 30.300 0.086 0.000 0.842 14 R HN 0.527 nan 8.270 nan 0.000 0.430 15 D N -0.357 120.096 120.400 0.089 0.000 2.137 15 D HA -0.164 4.476 4.640 -0.000 0.000 0.193 15 D C 2.221 178.566 176.300 0.075 0.000 0.993 15 D CA 1.913 55.951 54.000 0.063 0.000 0.846 15 D CB -0.237 40.582 40.800 0.031 0.000 0.990 15 D HN 0.510 nan 8.370 nan 0.000 0.448 16 R N 0.410 120.936 120.500 0.045 0.000 2.134 16 R HA -0.220 4.120 4.340 -0.000 0.000 0.248 16 R C 2.442 178.860 176.300 0.197 0.000 1.143 16 R CA 1.546 57.647 56.100 0.001 0.000 0.957 16 R CB -0.782 29.362 30.300 -0.260 0.000 0.867 16 R HN 0.120 nan 8.270 nan 0.000 0.441 17 S N 0.138 116.096 115.700 0.430 0.000 2.359 17 S HA -0.274 4.196 4.470 -0.000 0.000 0.223 17 S C 2.383 177.108 174.600 0.209 0.000 1.039 17 S CA 2.093 60.666 58.200 0.621 0.000 1.042 17 S CB -0.239 63.286 63.200 0.542 0.000 0.915 17 S HN 0.587 nan 8.310 nan 0.000 0.439 18 E N 1.423 121.702 120.200 0.132 0.000 2.070 18 E HA -0.159 4.191 4.350 -0.000 0.000 0.197 18 E C 2.079 178.671 176.600 -0.014 0.000 1.004 18 E CA 1.570 57.994 56.400 0.040 0.000 0.805 18 E CB -1.307 28.421 29.700 0.046 0.000 0.744 18 E HN 0.662 nan 8.360 nan 0.000 0.451 19 L N -0.391 120.839 121.223 0.010 0.000 2.021 19 L HA -0.208 4.132 4.340 -0.000 0.000 0.215 19 L C 2.888 179.725 176.870 -0.054 0.000 1.074 19 L CA 2.129 56.964 54.840 -0.008 0.000 0.760 19 L CB -0.401 41.665 42.059 0.011 0.000 0.889 19 L HN 0.484 nan 8.230 nan 0.000 0.433 20 A N -0.229 122.526 122.820 -0.109 0.000 1.832 20 A HA -0.238 4.082 4.320 -0.000 0.000 0.214 20 A C 2.604 179.963 177.584 -0.376 0.000 1.200 20 A CA 2.638 54.506 52.037 -0.282 0.000 0.610 20 A CB -1.196 17.428 19.000 -0.625 0.000 0.842 20 A HN 0.462 nan 8.150 nan 0.000 0.444 21 R N -1.081 119.095 120.500 -0.540 0.000 2.159 21 R HA -0.285 4.055 4.340 -0.000 0.000 0.249 21 R C 2.546 178.763 176.300 -0.139 0.000 1.136 21 R CA 3.990 59.904 56.100 -0.309 0.000 0.951 21 R CB -2.012 28.191 30.300 -0.162 0.000 0.876 21 R HN 0.927 nan 8.270 nan 0.000 0.440 22 K N -0.318 120.025 120.400 -0.095 0.000 2.009 22 K HA 0.043 4.363 4.320 -0.000 0.000 0.210 22 K C 2.869 179.447 176.600 -0.037 0.000 1.049 22 K CA 1.870 58.129 56.287 -0.047 0.000 0.929 22 K CB -1.669 30.813 32.500 -0.029 0.000 0.714 22 K HN 0.811 nan 8.250 nan 0.000 0.440 23 G N 0.759 109.532 108.800 -0.043 0.000 2.422 23 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.218 23 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.218 23 G C 1.808 176.705 174.900 -0.006 0.000 1.146 23 G CA 1.061 46.150 45.100 -0.019 0.000 0.769 23 G HN 0.523 nan 8.290 nan 0.000 0.547 24 I N 1.197 121.751 120.570 -0.025 0.000 2.163 24 I HA -0.136 4.034 4.170 -0.000 0.000 0.240 24 I C 3.343 179.463 176.117 0.004 0.000 1.081 24 I CA 0.878 62.178 61.300 0.000 0.000 1.353 24 I CB -0.439 37.548 38.000 -0.021 0.000 1.054 24 I HN 0.244 nan 8.210 nan 0.000 0.407 25 A N 1.236 124.049 122.820 -0.012 0.000 1.869 25 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 25 A C 2.297 179.883 177.584 0.003 0.000 1.203 25 A CA 2.550 54.584 52.037 -0.004 0.000 0.638 25 A CB -1.283 17.710 19.000 -0.011 0.000 0.831 25 A HN 0.467 nan 8.150 nan 0.000 0.450 26 R N 0.532 121.033 120.500 0.003 0.000 4.739 26 R HA 0.436 4.776 4.340 -0.000 0.000 0.203 26 R C 0.537 176.847 176.300 0.016 0.000 2.125 26 R CA 0.894 56.998 56.100 0.007 0.000 1.743 26 R CB -1.855 28.447 30.300 0.004 0.000 1.271 26 R HN 1.451 nan 8.270 nan 0.000 0.746 27 G N -1.718 107.094 108.800 0.021 0.000 2.673 27 G HA2 0.588 4.548 3.960 -0.000 0.000 0.292 27 G HA3 0.588 4.548 3.960 -0.000 0.000 0.292 27 G C -0.133 174.786 174.900 0.031 0.000 1.450 27 G CA -0.186 44.934 45.100 0.033 0.000 0.837 27 G HN 0.899 nan 8.290 nan 0.000 0.505 28 R N -0.220 120.301 120.500 0.036 0.000 2.829 28 R HA 0.522 4.862 4.340 -0.000 0.000 0.267 28 R C 0.634 176.947 176.300 0.023 0.000 0.985 28 R CA 1.074 57.192 56.100 0.029 0.000 1.128 28 R CB -0.544 29.778 30.300 0.037 0.000 1.010 28 R HN 1.183 nan 8.270 nan 0.000 0.449 29 S N -1.374 114.336 115.700 0.016 0.000 2.677 29 S HA 0.806 5.276 4.470 -0.000 0.000 0.304 29 S C -0.853 173.752 174.600 0.007 0.000 1.108 29 S CA -0.473 57.731 58.200 0.008 0.000 0.944 29 S CB 2.106 65.310 63.200 0.006 0.000 1.127 29 S HN 0.718 nan 8.310 nan 0.000 0.511 30 V N 1.028 120.943 119.914 0.002 0.000 3.007 30 V HA 0.691 4.811 4.120 -0.000 0.000 0.311 30 V C -1.195 174.908 176.094 0.015 0.000 1.120 30 V CA -0.654 61.653 62.300 0.012 0.000 0.980 30 V CB 2.110 33.934 31.823 0.002 0.000 1.033 30 V HN 0.669 nan 8.190 nan 0.000 0.429 31 V N 2.779 122.708 119.914 0.025 0.000 2.686 31 V HA 0.654 4.774 4.120 -0.000 0.000 0.306 31 V C -0.813 175.279 176.094 -0.002 0.000 1.065 31 V CA -0.572 61.740 62.300 0.020 0.000 0.894 31 V CB 2.044 33.879 31.823 0.019 0.000 1.004 31 V HN 0.601 nan 8.190 nan 0.000 0.424 32 V N 5.779 125.677 119.914 -0.027 0.000 2.656 32 V HA 0.736 4.856 4.120 -0.000 0.000 0.307 32 V C -0.776 175.274 176.094 -0.073 0.000 1.051 32 V CA -0.578 61.620 62.300 -0.170 0.000 0.893 32 V CB 1.757 33.441 31.823 -0.233 0.000 0.999 32 V HN 0.809 nan 8.190 nan 0.000 0.426 33 L N 1.769 122.917 121.223 -0.125 0.000 2.415 33 L HA 0.859 5.199 4.340 -0.000 0.000 0.256 33 L C -0.265 176.478 176.870 -0.211 0.000 1.010 33 L CA -0.554 54.214 54.840 -0.120 0.000 0.826 33 L CB 1.653 43.868 42.059 0.260 0.000 1.405 33 L HN 0.411 nan 8.230 nan 0.000 0.410 34 T N 2.384 116.646 114.554 -0.486 0.000 2.806 34 T HA 0.752 5.102 4.350 -0.000 0.000 0.290 34 T C -0.449 174.200 174.700 -0.086 0.000 0.966 34 T CA 0.135 62.054 62.100 -0.302 0.000 1.060 34 T CB 0.485 69.131 68.868 -0.370 0.000 0.927 34 T HN 0.669 nan 8.240 nan 0.000 0.485 35 F N 0.306 120.154 119.950 -0.170 0.000 3.610 35 F HA 0.729 5.256 4.527 -0.000 0.000 0.325 35 F C 1.567 177.336 175.800 -0.052 0.000 1.280 35 F CA -0.852 57.096 58.000 -0.087 0.000 0.963 35 F CB -0.157 38.816 39.000 -0.045 0.000 1.642 35 F HN 0.379 nan 8.300 nan 0.000 0.513 36 R N 0.423 121.071 120.500 0.246 0.000 2.057 36 R HA 0.002 4.342 4.340 -0.000 0.000 0.229 36 R C 1.292 177.448 176.300 -0.241 0.000 1.136 36 R CA 2.241 58.371 56.100 0.050 0.000 0.952 36 R CB -2.090 28.346 30.300 0.227 0.000 0.848 36 R HN 0.760 nan 8.270 nan 0.000 0.430 37 D N -1.474 118.626 120.400 -0.501 0.000 2.224 37 D HA 0.125 4.765 4.640 -0.000 0.000 0.205 37 D C 1.326 177.261 176.300 -0.609 0.000 0.965 37 D CA 1.795 55.527 54.000 -0.447 0.000 0.852 37 D CB 0.594 41.294 40.800 -0.167 0.000 0.947 37 D HN 0.654 nan 8.370 nan 0.000 0.494 38 G N -0.937 107.221 108.800 -1.069 0.000 2.191 38 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.090 38 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.090 38 G C -0.915 173.636 174.900 -0.582 0.000 1.980 38 G CA 0.015 44.752 45.100 -0.604 0.000 1.116 38 G HN 0.128 nan 8.290 nan 0.000 0.313 39 V N 1.180 120.862 119.914 -0.387 0.000 2.817 39 V HA 0.668 4.788 4.120 -0.000 0.000 0.303 39 V C -1.323 174.803 176.094 0.055 0.000 1.151 39 V CA -0.501 61.713 62.300 -0.143 0.000 0.929 39 V CB 1.879 33.625 31.823 -0.130 0.000 1.030 39 V HN 0.845 nan 8.190 nan 0.000 0.427 40 L N 4.984 126.274 121.223 0.112 0.000 2.307 40 L HA 0.741 5.081 4.340 -0.000 0.000 0.284 40 L C -1.288 175.401 176.870 -0.302 0.000 1.023 40 L CA 0.144 55.013 54.840 0.049 0.000 0.810 40 L CB 1.261 43.364 42.059 0.073 0.000 1.231 40 L HN 0.479 nan 8.230 nan 0.000 0.423 41 F N 5.094 125.073 119.950 0.049 0.000 2.375 41 F HA 0.579 5.106 4.527 -0.000 0.000 0.361 41 F C -0.353 175.454 175.800 0.012 0.000 1.117 41 F CA -0.646 57.374 58.000 0.033 0.000 1.037 41 F CB 1.678 40.698 39.000 0.034 0.000 1.192 41 F HN 0.105 nan 8.300 nan 0.000 0.452 42 V N 3.217 123.207 119.914 0.127 0.000 2.409 42 V HA 0.856 4.976 4.120 -0.000 0.000 0.290 42 V C -0.450 175.690 176.094 0.076 0.000 1.017 42 V CA -0.779 61.569 62.300 0.080 0.000 0.841 42 V CB 1.251 33.091 31.823 0.029 0.000 1.003 42 V HN 0.829 nan 8.190 nan 0.000 0.426 43 A N 2.975 125.842 122.820 0.080 0.000 2.486 43 A HA 0.835 5.155 4.320 -0.000 0.000 0.300 43 A C 0.022 177.639 177.584 0.054 0.000 1.048 43 A CA -0.155 51.919 52.037 0.062 0.000 0.696 43 A CB 1.506 20.547 19.000 0.069 0.000 1.278 43 A HN 1.129 nan 8.150 nan 0.000 0.405 44 E N 1.344 121.568 120.200 0.041 0.000 2.168 44 E HA 0.304 4.654 4.350 -0.000 0.000 0.254 44 E C -0.400 176.230 176.600 0.050 0.000 1.228 44 E CA 0.277 56.700 56.400 0.038 0.000 0.956 44 E CB -0.369 29.348 29.700 0.029 0.000 1.031 44 E HN 0.589 nan 8.360 nan 0.000 0.441 45 N N 3.519 122.253 118.700 0.057 0.000 2.617 45 N HA 0.283 5.023 4.740 -0.000 0.000 0.263 45 N C -1.847 173.695 175.510 0.054 0.000 1.074 45 N CA -2.173 50.918 53.050 0.068 0.000 0.841 45 N CB 2.129 40.679 38.487 0.103 0.000 1.221 45 N HN 0.166 nan 8.380 nan 0.000 0.529 46 P HA -0.093 nan 4.420 nan 0.000 0.218 46 P C 0.349 177.662 177.300 0.022 0.000 1.149 46 P CA 0.513 63.628 63.100 0.024 0.000 0.817 46 P CB 0.210 31.918 31.700 0.014 0.000 0.785 47 S N 0.185 115.894 115.700 0.016 0.000 2.563 47 S HA 0.047 4.517 4.470 -0.000 0.000 0.294 47 S C 1.567 176.184 174.600 0.027 0.000 1.279 47 S CA 0.511 58.710 58.200 -0.002 0.000 1.069 47 S CB -0.032 63.144 63.200 -0.040 0.000 0.828 47 S HN 0.357 nan 8.310 nan 0.000 0.497 48 T N 2.415 116.976 114.554 0.011 0.000 3.054 48 T HA 0.281 4.631 4.350 -0.000 0.000 0.259 48 T C 1.364 176.076 174.700 0.021 0.000 1.092 48 T CA 0.581 62.700 62.100 0.031 0.000 1.121 48 T CB -0.059 68.820 68.868 0.018 0.000 0.912 48 T HN 0.629 nan 8.240 nan 0.000 0.489 49 A N 1.186 123.979 122.820 -0.046 0.000 1.999 49 A HA 0.558 4.878 4.320 -0.000 0.000 0.200 49 A C 0.922 178.330 177.584 -0.294 0.000 1.363 49 A CA -0.283 51.679 52.037 -0.125 0.000 0.844 49 A CB 0.115 19.062 19.000 -0.088 0.000 0.954 49 A HN 0.482 nan 8.150 nan 0.000 0.481 50 L N 3.302 124.396 121.223 -0.215 0.000 2.295 50 L HA 0.330 4.670 4.340 -0.000 0.000 0.288 50 L C -0.294 176.542 176.870 -0.056 0.000 1.079 50 L CA -0.837 53.874 54.840 -0.215 0.000 0.830 50 L CB -0.072 41.754 42.059 -0.390 0.000 1.200 50 L HN 0.327 nan 8.230 nan 0.000 0.438 51 H N 2.814 122.002 119.070 0.197 0.000 2.639 51 H HA 0.283 4.839 4.556 -0.000 0.000 0.373 51 H C 0.714 176.250 175.328 0.347 0.000 1.372 51 H CA -0.003 56.180 56.048 0.225 0.000 1.448 51 H CB 0.771 30.655 29.762 0.204 0.000 1.544 51 H HN 0.567 nan 8.280 nan 0.000 0.615 52 K N 0.193 120.838 120.400 0.408 0.000 2.521 52 K HA 0.441 4.761 4.320 -0.000 0.000 0.213 52 K C 0.045 176.755 176.600 0.183 0.000 1.223 52 K CA 0.208 56.665 56.287 0.285 0.000 1.013 52 K CB 0.312 32.905 32.500 0.154 0.000 1.017 52 K HN 0.280 nan 8.250 nan 0.000 0.591 53 V N 0.534 120.578 119.914 0.216 0.000 2.876 53 V HA 0.819 4.939 4.120 -0.000 0.000 0.312 53 V C -0.791 175.424 176.094 0.202 0.000 1.085 53 V CA -0.529 61.848 62.300 0.127 0.000 0.945 53 V CB 1.805 33.636 31.823 0.014 0.000 1.017 53 V HN 0.364 nan 8.190 nan 0.000 0.428 54 S N 1.894 117.679 115.700 0.142 0.000 2.547 54 S HA 0.397 4.867 4.470 -0.000 0.000 0.270 54 S C -1.022 173.177 174.600 -0.668 0.000 1.150 54 S CA -0.654 57.483 58.200 -0.105 0.000 0.850 54 S CB 1.824 65.022 63.200 -0.004 0.000 1.118 54 S HN 0.939 nan 8.310 nan 0.000 0.461 55 E N 2.517 121.849 120.200 -1.446 0.000 2.328 55 E HA 0.374 4.724 4.350 -0.000 0.000 0.265 55 E C 1.018 177.324 176.600 -0.489 0.000 1.057 55 E CA 0.156 55.705 56.400 -1.420 0.000 0.916 55 E CB 0.583 29.639 29.700 -1.073 0.000 0.993 55 E HN 0.697 nan 8.360 nan 0.000 0.446 56 L N 5.097 126.193 121.223 -0.211 0.000 2.253 56 L HA 0.157 4.497 4.340 -0.000 0.000 0.205 56 L C 0.620 177.563 176.870 0.122 0.000 1.078 56 L CA 1.047 55.875 54.840 -0.021 0.000 0.805 56 L CB -0.806 41.325 42.059 0.121 0.000 0.963 56 L HN 0.757 nan 8.230 nan 0.000 0.459 57 Y N -2.209 118.056 120.300 -0.058 0.000 3.044 57 Y HA 0.430 4.980 4.550 -0.000 0.000 0.295 57 Y C 0.799 176.700 175.900 0.001 0.000 1.754 57 Y CA -0.653 57.433 58.100 -0.024 0.000 1.082 57 Y CB 0.074 38.540 38.460 0.010 0.000 1.973 57 Y HN 0.054 nan 8.280 nan 0.000 0.427 58 D N 0.282 120.372 120.400 -0.516 0.000 2.087 58 D HA -0.081 4.559 4.640 -0.000 0.000 0.192 58 D C 0.751 177.043 176.300 -0.014 0.000 0.993 58 D CA 1.727 55.549 54.000 -0.297 0.000 0.828 58 D CB 0.133 40.743 40.800 -0.316 0.000 0.968 58 D HN 0.242 nan 8.370 nan 0.000 0.448 59 R N -0.049 120.512 120.500 0.102 0.000 2.700 59 R HA 0.367 4.707 4.340 -0.000 0.000 0.377 59 R C -0.408 176.010 176.300 0.196 0.000 1.130 59 R CA -0.197 55.984 56.100 0.137 0.000 1.055 59 R CB 0.326 30.697 30.300 0.118 0.000 1.387 59 R HN 0.172 nan 8.270 nan 0.000 0.580 60 L N -0.395 120.961 121.223 0.222 0.000 2.410 60 L HA 0.696 5.036 4.340 -0.000 0.000 0.270 60 L C 0.311 177.329 176.870 0.246 0.000 0.983 60 L CA -0.998 53.994 54.840 0.254 0.000 0.822 60 L CB 2.450 44.671 42.059 0.269 0.000 1.285 60 L HN 0.102 nan 8.230 nan 0.000 0.409 61 G N 1.302 110.303 108.800 0.334 0.000 2.511 61 G HA2 0.732 4.692 3.960 -0.000 0.000 0.318 61 G HA3 0.732 4.692 3.960 -0.000 0.000 0.318 61 G C -2.004 173.088 174.900 0.320 0.000 1.210 61 G CA -0.353 44.925 45.100 0.297 0.000 0.969 61 G HN 0.364 nan 8.290 nan 0.000 0.484 62 F N 0.393 120.309 119.950 -0.056 0.000 2.608 62 F HA 0.786 5.313 4.527 -0.000 0.000 0.309 62 F C -0.763 175.009 175.800 -0.047 0.000 1.103 62 F CA -0.921 57.092 58.000 0.022 0.000 0.954 62 F CB 2.102 41.127 39.000 0.043 0.000 1.267 62 F HN 0.931 nan 8.300 nan 0.000 0.444 63 A N 3.514 125.978 122.820 -0.593 0.000 2.532 63 A HA 0.922 5.242 4.320 -0.000 0.000 0.296 63 A C -1.818 175.334 177.584 -0.719 0.000 1.058 63 A CA 0.025 51.808 52.037 -0.423 0.000 0.729 63 A CB 0.930 19.956 19.000 0.042 0.000 1.285 63 A HN 1.852 nan 8.150 nan 0.000 0.396 64 A N 0.646 123.032 122.820 -0.724 0.000 2.539 64 A HA 1.024 5.344 4.320 -0.000 0.000 0.272 64 A C -0.492 176.667 177.584 -0.709 0.000 1.286 64 A CA -0.141 51.459 52.037 -0.729 0.000 0.792 64 A CB 1.023 19.567 19.000 -0.759 0.000 1.355 64 A HN 2.398 nan 8.150 nan 0.000 0.472 65 V N -4.119 115.450 119.914 -0.575 0.000 3.177 65 V HA 0.866 4.986 4.120 -0.000 0.000 0.287 65 V C 0.020 176.178 176.094 0.106 0.000 1.465 65 V CA 0.021 62.166 62.300 -0.258 0.000 1.020 65 V CB 0.684 32.448 31.823 -0.099 0.000 1.152 65 V HN 2.853 nan 8.190 nan 0.000 0.448 66 G N 0.411 109.390 108.800 0.298 0.000 2.306 66 G HA2 0.514 4.474 3.960 -0.000 0.000 0.262 66 G HA3 0.514 4.474 3.960 -0.000 0.000 0.262 66 G C -0.241 174.877 174.900 0.362 0.000 1.263 66 G CA 0.224 45.499 45.100 0.292 0.000 1.088 66 G HN 2.073 nan 8.290 nan 0.000 0.489 67 K N -0.920 119.569 120.400 0.148 0.000 2.412 67 K HA 0.527 4.847 4.320 -0.000 0.000 0.281 67 K C 0.910 177.358 176.600 -0.254 0.000 1.027 67 K CA 0.745 57.030 56.287 -0.002 0.000 0.989 67 K CB 0.216 32.660 32.500 -0.094 0.000 0.935 67 K HN 1.503 nan 8.250 nan 0.000 0.475 68 Y N 3.004 123.018 120.300 -0.477 0.000 2.049 68 Y HA -0.359 4.191 4.550 -0.000 0.000 0.277 68 Y C 2.359 177.716 175.900 -0.905 0.000 1.143 68 Y CA 3.189 60.671 58.100 -1.030 0.000 1.115 68 Y CB -0.084 38.133 38.460 -0.406 0.000 0.975 68 Y HN 0.936 nan 8.280 nan 0.000 0.487 69 N N 0.488 118.939 118.700 -0.416 0.000 2.060 69 N HA -0.269 4.471 4.740 -0.000 0.000 0.195 69 N C 1.595 176.839 175.510 -0.445 0.000 1.028 69 N CA 2.213 55.022 53.050 -0.401 0.000 0.861 69 N CB -0.960 37.410 38.487 -0.195 0.000 1.029 69 N HN 0.597 nan 8.380 nan 0.000 0.428 70 E N 0.373 120.279 120.200 -0.491 0.000 2.023 70 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 70 E C 1.943 178.435 176.600 -0.180 0.000 1.003 70 E CA 1.772 57.831 56.400 -0.569 0.000 0.809 70 E CB -0.356 28.774 29.700 -0.950 0.000 0.755 70 E HN 0.632 nan 8.360 nan 0.000 0.449 71 F N 1.197 121.134 119.950 -0.023 0.000 2.407 71 F HA 0.068 4.595 4.527 -0.000 0.000 0.299 71 F C 1.964 177.823 175.800 0.098 0.000 1.097 71 F CA 0.894 58.974 58.000 0.132 0.000 1.422 71 F CB -0.558 38.535 39.000 0.154 0.000 1.067 71 F HN -0.089 nan 8.300 nan 0.000 0.539 72 E N 1.397 121.397 120.200 -0.334 0.000 2.051 72 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 72 E C 1.709 178.244 176.600 -0.107 0.000 0.991 72 E CA 1.884 58.089 56.400 -0.325 0.000 0.799 72 E CB -0.475 28.724 29.700 -0.835 0.000 0.748 72 E HN 0.427 nan 8.360 nan 0.000 0.449 73 N N -0.042 118.616 118.700 -0.069 0.000 2.000 73 N HA -0.155 4.585 4.740 -0.000 0.000 0.198 73 N C 1.759 177.337 175.510 0.114 0.000 1.057 73 N CA 1.837 54.908 53.050 0.036 0.000 0.858 73 N CB -0.488 38.076 38.487 0.127 0.000 1.057 73 N HN 0.150 nan 8.380 nan 0.000 0.423 74 L N 0.480 121.862 121.223 0.266 0.000 2.151 74 L HA -0.244 4.096 4.340 -0.000 0.000 0.215 74 L C 2.592 179.649 176.870 0.312 0.000 1.084 74 L CA 1.134 56.222 54.840 0.414 0.000 0.764 74 L CB -0.394 42.007 42.059 0.571 0.000 0.891 74 L HN 0.255 nan 8.230 nan 0.000 0.435 75 R N 0.469 120.984 120.500 0.026 0.000 2.064 75 R HA -0.129 4.211 4.340 -0.000 0.000 0.228 75 R C 2.489 178.608 176.300 -0.301 0.000 1.144 75 R CA 1.518 57.258 56.100 -0.599 0.000 0.932 75 R CB -0.187 29.819 30.300 -0.491 0.000 0.833 75 R HN 0.335 nan 8.270 nan 0.000 0.429 76 R N 0.162 120.573 120.500 -0.148 0.000 2.112 76 R HA -0.170 4.170 4.340 -0.000 0.000 0.242 76 R C 2.358 178.611 176.300 -0.078 0.000 1.137 76 R CA 1.661 57.702 56.100 -0.098 0.000 0.944 76 R CB -0.773 29.489 30.300 -0.062 0.000 0.857 76 R HN 0.300 nan 8.270 nan 0.000 0.435 77 A N 1.120 123.911 122.820 -0.048 0.000 1.927 77 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 77 A C 2.427 179.941 177.584 -0.117 0.000 1.185 77 A CA 2.184 54.184 52.037 -0.061 0.000 0.639 77 A CB -1.341 17.638 19.000 -0.036 0.000 0.820 77 A HN 0.540 nan 8.150 nan 0.000 0.451 78 G N 0.026 108.740 108.800 -0.142 0.000 2.484 78 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.215 78 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.215 78 G C 1.432 176.285 174.900 -0.078 0.000 1.219 78 G CA 1.011 46.009 45.100 -0.170 0.000 0.791 78 G HN 0.361 nan 8.290 nan 0.000 0.550 79 I N 0.850 121.367 120.570 -0.089 0.000 2.161 79 I HA -0.245 3.925 4.170 -0.000 0.000 0.246 79 I C 2.869 178.967 176.117 -0.032 0.000 1.048 79 I CA 1.259 62.529 61.300 -0.051 0.000 1.314 79 I CB -1.290 36.666 38.000 -0.073 0.000 1.014 79 I HN 0.047 nan 8.210 nan 0.000 0.418 80 V N 0.235 120.123 119.914 -0.043 0.000 2.229 80 V HA -0.302 3.818 4.120 -0.000 0.000 0.243 80 V C 2.556 178.624 176.094 -0.042 0.000 1.042 80 V CA 2.268 64.545 62.300 -0.037 0.000 1.000 80 V CB -0.928 30.875 31.823 -0.033 0.000 0.637 80 V HN 0.449 nan 8.190 nan 0.000 0.446 81 H N 0.406 119.397 119.070 -0.132 0.000 2.466 81 H HA -0.178 4.378 4.556 -0.000 0.000 0.297 81 H C 1.984 177.212 175.328 -0.167 0.000 1.113 81 H CA 1.840 57.800 56.048 -0.147 0.000 1.273 81 H CB -0.164 29.478 29.762 -0.200 0.000 1.371 81 H HN 0.415 nan 8.280 nan 0.000 0.528 82 A N 0.297 122.980 122.820 -0.230 0.000 1.832 82 A HA -0.149 4.171 4.320 -0.000 0.000 0.214 82 A C 2.242 179.548 177.584 -0.464 0.000 1.204 82 A CA 1.479 53.248 52.037 -0.447 0.000 0.606 82 A CB -0.678 18.098 19.000 -0.374 0.000 0.849 82 A HN 0.482 nan 8.150 nan 0.000 0.445 83 D N -0.526 119.773 120.400 -0.168 0.000 2.154 83 D HA -0.204 4.436 4.640 -0.000 0.000 0.190 83 D C 2.015 178.305 176.300 -0.017 0.000 1.003 83 D CA 1.458 55.473 54.000 0.025 0.000 0.849 83 D CB -0.320 40.508 40.800 0.046 0.000 0.942 83 D HN 0.222 nan 8.370 nan 0.000 0.446 84 M N 0.281 119.830 119.600 -0.084 0.000 2.163 84 M HA -0.212 4.268 4.480 -0.000 0.000 0.258 84 M C 2.315 178.598 176.300 -0.028 0.000 1.071 84 M CA 1.636 56.903 55.300 -0.055 0.000 1.093 84 M CB -0.933 31.603 32.600 -0.108 0.000 1.285 84 M HN 0.036 nan 8.290 nan 0.000 0.420 85 R N -0.731 119.680 120.500 -0.147 0.000 2.103 85 R HA -0.154 4.186 4.340 -0.000 0.000 0.242 85 R C 2.296 178.636 176.300 0.067 0.000 1.142 85 R CA 1.477 57.564 56.100 -0.021 0.000 0.960 85 R CB -0.945 29.238 30.300 -0.196 0.000 0.858 85 R HN 0.604 nan 8.270 nan 0.000 0.439 86 G N -0.139 108.645 108.800 -0.027 0.000 2.440 86 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.218 86 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.218 86 G C 1.223 176.226 174.900 0.173 0.000 1.154 86 G CA 0.702 45.874 45.100 0.121 0.000 0.767 86 G HN 0.362 nan 8.290 nan 0.000 0.552 87 Y N 1.152 121.468 120.300 0.027 0.000 2.243 87 Y HA 0.047 4.597 4.550 -0.000 0.000 0.293 87 Y C 3.102 178.975 175.900 -0.044 0.000 1.124 87 Y CA 1.506 59.606 58.100 0.001 0.000 1.159 87 Y CB -0.339 38.109 38.460 -0.019 0.000 1.008 87 Y HN 0.223 nan 8.280 nan 0.000 0.527 88 S N -1.150 114.535 115.700 -0.024 0.000 2.368 88 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 88 S C 1.051 175.394 174.600 -0.429 0.000 1.030 88 S CA 1.803 59.827 58.200 -0.293 0.000 0.999 88 S CB -0.253 62.733 63.200 -0.357 0.000 0.844 88 S HN 0.549 nan 8.310 nan 0.000 0.459 89 Y N -0.313 119.939 120.300 -0.081 0.000 3.057 89 Y HA 0.533 5.083 4.550 -0.000 0.000 0.148 89 Y C -0.066 175.799 175.900 -0.057 0.000 0.877 89 Y CA -0.486 57.571 58.100 -0.072 0.000 1.833 89 Y CB 0.285 38.711 38.460 -0.056 0.000 1.278 89 Y HN 0.114 nan 8.280 nan 0.000 0.357 90 D N -1.066 119.450 120.400 0.193 0.000 2.937 90 D HA 0.266 4.906 4.640 -0.000 0.000 0.215 90 D C 0.075 176.446 176.300 0.119 0.000 1.274 90 D CA -0.501 53.564 54.000 0.107 0.000 0.869 90 D CB 1.452 42.295 40.800 0.071 0.000 1.675 90 D HN 0.211 nan 8.370 nan 0.000 0.538 91 R N 1.842 122.440 120.500 0.163 0.000 2.153 91 R HA -0.263 4.077 4.340 -0.000 0.000 0.252 91 R C 2.134 178.564 176.300 0.216 0.000 1.158 91 R CA 2.139 58.408 56.100 0.283 0.000 0.975 91 R CB -0.682 29.753 30.300 0.226 0.000 0.871 91 R HN 0.487 nan 8.270 nan 0.000 0.450 92 R N 1.840 122.410 120.500 0.117 0.000 2.261 92 R HA -0.148 4.192 4.340 -0.000 0.000 0.236 92 R C 1.374 177.701 176.300 0.045 0.000 1.141 92 R CA 2.046 58.191 56.100 0.075 0.000 1.001 92 R CB -0.991 29.335 30.300 0.044 0.000 0.866 92 R HN 0.454 nan 8.270 nan 0.000 0.468 93 D N -0.625 119.788 120.400 0.021 0.000 2.379 93 D HA 0.097 4.737 4.640 -0.000 0.000 0.208 93 D C -0.299 175.954 176.300 -0.078 0.000 1.065 93 D CA 0.122 54.089 54.000 -0.055 0.000 0.848 93 D CB 0.561 41.273 40.800 -0.147 0.000 0.949 93 D HN 0.247 nan 8.370 nan 0.000 0.509 94 V N 2.650 122.533 119.914 -0.052 0.000 2.479 94 V HA 0.091 4.211 4.120 -0.000 0.000 0.281 94 V C 0.991 177.062 176.094 -0.038 0.000 1.031 94 V CA 0.237 62.447 62.300 -0.151 0.000 1.038 94 V CB 0.652 32.220 31.823 -0.424 0.000 0.981 94 V HN 0.164 nan 8.190 nan 0.000 0.478 95 T N 1.738 116.263 114.554 -0.047 0.000 2.927 95 T HA 0.617 4.967 4.350 -0.000 0.000 0.286 95 T C 1.170 175.887 174.700 0.028 0.000 1.040 95 T CA -0.027 62.080 62.100 0.013 0.000 1.010 95 T CB 1.867 70.735 68.868 -0.001 0.000 1.177 95 T HN 0.571 nan 8.240 nan 0.000 0.546 96 G N -0.247 108.599 108.800 0.077 0.000 2.408 96 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.215 96 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.215 96 G C 1.517 176.328 174.900 -0.149 0.000 1.156 96 G CA 0.469 45.618 45.100 0.082 0.000 0.793 96 G HN 0.801 nan 8.290 nan 0.000 0.535 97 R N 0.846 121.248 120.500 -0.164 0.000 2.096 97 R HA -0.114 4.226 4.340 -0.000 0.000 0.240 97 R C 2.744 178.906 176.300 -0.230 0.000 1.139 97 R CA 2.078 57.977 56.100 -0.335 0.000 0.952 97 R CB -0.427 29.829 30.300 -0.073 0.000 0.854 97 R HN 0.311 nan 8.270 nan 0.000 0.436 98 S N 0.672 116.309 115.700 -0.105 0.000 2.365 98 S HA -0.192 4.278 4.470 -0.000 0.000 0.221 98 S C 1.840 176.418 174.600 -0.037 0.000 1.037 98 S CA 1.759 59.935 58.200 -0.040 0.000 1.060 98 S CB -0.449 62.745 63.200 -0.010 0.000 0.974 98 S HN 0.280 nan 8.310 nan 0.000 0.427 99 L N 1.182 122.401 121.223 -0.007 0.000 2.261 99 L HA -0.147 4.193 4.340 -0.000 0.000 0.216 99 L C 2.497 179.406 176.870 0.064 0.000 1.114 99 L CA 1.032 55.880 54.840 0.013 0.000 0.777 99 L CB -0.671 41.460 42.059 0.120 0.000 0.910 99 L HN 0.327 nan 8.230 nan 0.000 0.440 100 A N 0.214 122.982 122.820 -0.087 0.000 1.825 100 A HA -0.186 4.134 4.320 -0.000 0.000 0.214 100 A C 2.114 179.670 177.584 -0.046 0.000 1.206 100 A CA 1.623 53.581 52.037 -0.132 0.000 0.609 100 A CB -0.692 17.886 19.000 -0.704 0.000 0.851 100 A HN 0.402 nan 8.150 nan 0.000 0.445 101 N N 0.606 119.231 118.700 -0.125 0.000 2.049 101 N HA -0.285 4.455 4.740 -0.000 0.000 0.198 101 N C 1.956 177.423 175.510 -0.071 0.000 1.030 101 N CA 1.886 54.889 53.050 -0.078 0.000 0.870 101 N CB -0.738 37.700 38.487 -0.082 0.000 1.045 101 N HN 0.507 nan 8.380 nan 0.000 0.434 102 A N 1.067 123.804 122.820 -0.139 0.000 1.863 102 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 102 A C 2.106 179.601 177.584 -0.148 0.000 1.233 102 A CA 1.828 53.705 52.037 -0.267 0.000 0.655 102 A CB -1.531 17.139 19.000 -0.550 0.000 0.839 102 A HN 0.455 nan 8.150 nan 0.000 0.454 103 Y N -0.279 119.966 120.300 -0.091 0.000 2.139 103 Y HA -0.244 4.306 4.550 -0.000 0.000 0.282 103 Y C 2.965 178.848 175.900 -0.028 0.000 1.179 103 Y CA 1.056 59.141 58.100 -0.025 0.000 1.161 103 Y CB -0.338 38.145 38.460 0.040 0.000 0.970 103 Y HN 0.417 nan 8.280 nan 0.000 0.511 104 A N -0.125 122.772 122.820 0.129 0.000 1.865 104 A HA -0.324 3.996 4.320 -0.000 0.000 0.217 104 A C 2.150 179.741 177.584 0.012 0.000 1.191 104 A CA 2.081 54.146 52.037 0.046 0.000 0.623 104 A CB -0.962 18.046 19.000 0.013 0.000 0.826 104 A HN 0.546 nan 8.150 nan 0.000 0.444 105 Q N -1.048 118.745 119.800 -0.013 0.000 2.050 105 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 105 Q C 2.151 178.136 176.000 -0.025 0.000 0.980 105 Q CA 2.153 57.939 55.803 -0.029 0.000 0.840 105 Q CB -0.308 28.397 28.738 -0.054 0.000 0.898 105 Q HN 0.641 nan 8.270 nan 0.000 0.424 106 T N 1.615 116.152 114.554 -0.027 0.000 2.622 106 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 106 T C 1.893 176.580 174.700 -0.022 0.000 1.047 106 T CA 1.438 63.519 62.100 -0.032 0.000 1.159 106 T CB -0.315 68.540 68.868 -0.022 0.000 0.863 106 T HN 0.236 nan 8.240 nan 0.000 0.422 107 L N 0.603 121.843 121.223 0.029 0.000 2.046 107 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 107 L C 3.045 179.946 176.870 0.052 0.000 1.077 107 L CA 1.365 56.226 54.840 0.035 0.000 0.747 107 L CB -1.082 41.029 42.059 0.087 0.000 0.896 107 L HN 0.386 nan 8.230 nan 0.000 0.432 108 G N -0.645 108.170 108.800 0.025 0.000 2.469 108 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.219 108 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.219 108 G C 1.554 176.499 174.900 0.075 0.000 1.150 108 G CA 1.547 46.664 45.100 0.027 0.000 0.763 108 G HN 0.334 nan 8.290 nan 0.000 0.561 109 T N 1.265 115.837 114.554 0.030 0.000 2.770 109 T HA -0.007 4.343 4.350 -0.000 0.000 0.263 109 T C 2.412 177.122 174.700 0.017 0.000 1.039 109 T CA 0.974 63.085 62.100 0.018 0.000 1.142 109 T CB -0.173 68.686 68.868 -0.016 0.000 0.868 109 T HN 0.272 nan 8.240 nan 0.000 0.435 110 I N 0.590 121.146 120.570 -0.023 0.000 2.113 110 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 110 I C 2.152 178.283 176.117 0.023 0.000 1.064 110 I CA 1.608 62.866 61.300 -0.069 0.000 1.320 110 I CB -0.503 37.356 38.000 -0.236 0.000 1.028 110 I HN 0.111 nan 8.210 nan 0.000 0.406 111 F N 1.641 121.585 119.950 -0.011 0.000 2.120 111 F HA -0.298 4.229 4.527 -0.000 0.000 0.300 111 F C 2.581 178.399 175.800 0.029 0.000 1.095 111 F CA 2.349 60.374 58.000 0.040 0.000 1.249 111 F CB -0.502 38.515 39.000 0.028 0.000 0.995 111 F HN 0.022 nan 8.300 nan 0.000 0.480 112 T N -0.954 113.675 114.554 0.124 0.000 2.851 112 T HA -0.093 4.257 4.350 -0.000 0.000 0.262 112 T C 1.605 176.292 174.700 -0.021 0.000 1.043 112 T CA 1.719 63.850 62.100 0.052 0.000 1.140 112 T CB -0.143 68.775 68.868 0.083 0.000 0.872 112 T HN 0.360 nan 8.240 nan 0.000 0.446 113 E N -0.042 120.146 120.200 -0.019 0.000 2.332 113 E HA 0.170 4.520 4.350 -0.000 0.000 0.202 113 E C 0.800 177.382 176.600 -0.031 0.000 0.877 113 E CA -0.255 56.130 56.400 -0.025 0.000 0.979 113 E CB 0.253 29.945 29.700 -0.014 0.000 0.969 113 E HN 0.190 nan 8.360 nan 0.000 0.495 114 Q N 1.894 121.675 119.800 -0.032 0.000 2.469 114 Q HA -0.038 4.302 4.340 -0.000 0.000 0.279 114 Q C -1.632 174.360 176.000 -0.014 0.000 1.097 114 Q CA -0.444 55.352 55.803 -0.012 0.000 0.951 114 Q CB 0.513 29.253 28.738 0.004 0.000 1.297 114 Q HN -0.046 nan 8.270 nan 0.000 0.465 115 P HA -0.113 nan 4.420 nan 0.000 0.221 115 P C -0.699 176.598 177.300 -0.006 0.000 1.150 115 P CA 1.304 64.403 63.100 -0.003 0.000 0.800 115 P CB 0.333 32.037 31.700 0.008 0.000 0.787 116 K N 0.583 120.997 120.400 0.023 0.000 2.535 116 K HA 0.333 4.653 4.320 -0.000 0.000 0.250 116 K C -2.875 173.777 176.600 0.086 0.000 0.948 116 K CA -2.293 54.011 56.287 0.028 0.000 0.796 116 K CB 2.622 35.146 32.500 0.041 0.000 1.216 116 K HN -0.225 nan 8.250 nan 0.000 0.432 117 P HA -0.055 nan 4.420 nan 0.000 0.269 117 P C -0.909 176.590 177.300 0.331 0.000 1.217 117 P CA -0.121 63.065 63.100 0.142 0.000 0.783 117 P CB 0.359 32.083 31.700 0.039 0.000 0.898 118 Y N 0.615 121.024 120.300 0.181 0.000 2.436 118 Y HA 0.100 4.650 4.550 -0.000 0.000 0.343 118 Y C 1.208 177.222 175.900 0.190 0.000 1.008 118 Y CA -0.203 57.998 58.100 0.168 0.000 1.241 118 Y CB 0.051 38.620 38.460 0.182 0.000 1.153 118 Y HN 0.374 nan 8.280 nan 0.000 0.521 119 E N 3.367 123.666 120.200 0.165 0.000 1.999 119 E HA 0.279 4.629 4.350 -0.000 0.000 0.296 119 E C -0.902 175.793 176.600 0.158 0.000 1.187 119 E CA -0.084 56.379 56.400 0.105 0.000 1.229 119 E CB 0.075 29.795 29.700 0.033 0.000 1.131 119 E HN 0.217 nan 8.360 nan 0.000 0.478 120 V N 1.048 121.112 119.914 0.250 0.000 3.007 120 V HA 0.692 4.812 4.120 -0.000 0.000 0.311 120 V C -0.184 176.045 176.094 0.224 0.000 1.120 120 V CA -0.832 61.630 62.300 0.271 0.000 0.980 120 V CB 2.054 34.095 31.823 0.364 0.000 1.033 120 V HN 0.440 nan 8.190 nan 0.000 0.429 121 E N 2.752 123.024 120.200 0.120 0.000 2.278 121 E HA 0.825 5.175 4.350 -0.000 0.000 0.272 121 E C -1.439 175.112 176.600 -0.082 0.000 0.890 121 E CA -0.417 56.016 56.400 0.054 0.000 0.770 121 E CB 2.017 31.743 29.700 0.043 0.000 1.212 121 E HN 0.677 nan 8.360 nan 0.000 0.415 122 I N 0.590 121.084 120.570 -0.127 0.000 2.689 122 I HA 0.628 4.798 4.170 -0.000 0.000 0.299 122 I C -0.561 175.406 176.117 -0.251 0.000 1.059 122 I CA -1.181 59.928 61.300 -0.318 0.000 1.055 122 I CB 2.323 40.071 38.000 -0.420 0.000 1.243 122 I HN 0.684 nan 8.210 nan 0.000 0.425 123 C N 6.372 125.480 119.300 -0.319 0.000 2.364 123 C HA 0.727 5.187 4.460 -0.000 0.000 0.324 123 C C -0.471 174.505 174.990 -0.024 0.000 1.234 123 C CA -0.280 58.676 59.018 -0.104 0.000 1.417 123 C CB 0.521 28.245 27.740 -0.025 0.000 2.101 123 C HN 0.529 nan 8.230 nan 0.000 0.466 124 V N 5.556 125.550 119.914 0.133 0.000 2.483 124 V HA 0.837 4.957 4.120 -0.000 0.000 0.295 124 V C 0.452 176.744 176.094 0.330 0.000 1.035 124 V CA -0.136 62.327 62.300 0.272 0.000 0.896 124 V CB 1.464 33.468 31.823 0.303 0.000 0.986 124 V HN 1.113 nan 8.190 nan 0.000 0.447 125 A N 3.432 126.471 122.820 0.364 0.000 2.374 125 A HA 0.895 5.215 4.320 -0.000 0.000 0.305 125 A C -0.302 177.460 177.584 0.298 0.000 1.053 125 A CA -0.197 52.032 52.037 0.320 0.000 0.726 125 A CB 1.641 20.860 19.000 0.364 0.000 1.229 125 A HN 1.082 nan 8.150 nan 0.000 0.431 126 E N 0.931 121.263 120.200 0.220 0.000 2.224 126 E HA 0.591 4.941 4.350 -0.000 0.000 0.265 126 E C -1.496 175.170 176.600 0.109 0.000 0.878 126 E CA -0.702 55.808 56.400 0.183 0.000 0.759 126 E CB 1.774 31.585 29.700 0.185 0.000 1.164 126 E HN 1.066 nan 8.360 nan 0.000 0.414 127 V N 3.054 123.025 119.914 0.095 0.000 2.275 127 V HA 0.599 4.719 4.120 -0.000 0.000 0.272 127 V C 1.255 177.364 176.094 0.026 0.000 1.028 127 V CA -0.332 61.986 62.300 0.029 0.000 0.810 127 V CB 0.649 32.477 31.823 0.009 0.000 1.043 127 V HN 1.256 nan 8.190 nan 0.000 0.453 128 G N 4.053 112.861 108.800 0.014 0.000 3.581 128 G HA2 0.046 4.006 3.960 -0.000 0.000 0.253 128 G HA3 0.046 4.006 3.960 -0.000 0.000 0.253 128 G C 0.761 175.671 174.900 0.017 0.000 0.941 128 G CA 0.487 45.595 45.100 0.013 0.000 1.005 128 G HN 1.204 nan 8.290 nan 0.000 0.437 129 R N -0.144 120.368 120.500 0.020 0.000 3.445 129 R HA 0.518 4.858 4.340 -0.000 0.000 0.244 129 R C 1.523 177.828 176.300 0.008 0.000 1.011 129 R CA 1.524 57.636 56.100 0.019 0.000 1.124 129 R CB -0.802 29.509 30.300 0.018 0.000 0.927 129 R HN 2.320 nan 8.270 nan 0.000 0.474 130 V N -1.064 118.854 119.914 0.007 0.000 2.306 130 V HA 0.563 4.683 4.120 -0.000 0.000 0.286 130 V C 1.116 177.209 176.094 -0.002 0.000 1.404 130 V CA 1.055 63.356 62.300 0.001 0.000 1.467 130 V CB -0.338 31.486 31.823 0.003 0.000 1.459 130 V HN 1.440 nan 8.190 nan 0.000 0.518 131 G N 0.747 109.544 108.800 -0.005 0.000 4.432 131 G HA2 0.165 4.125 3.960 -0.000 0.000 0.158 131 G HA3 0.165 4.125 3.960 -0.000 0.000 0.158 131 G C 0.725 175.620 174.900 -0.008 0.000 1.637 131 G CA 0.683 45.779 45.100 -0.006 0.000 0.900 131 G HN 1.668 nan 8.290 nan 0.000 0.292 132 S N 2.578 118.275 115.700 -0.006 0.000 2.542 132 S HA 0.277 4.747 4.470 -0.000 0.000 0.287 132 S C -1.075 173.518 174.600 -0.012 0.000 1.315 132 S CA 0.645 58.841 58.200 -0.007 0.000 1.037 132 S CB 0.908 64.106 63.200 -0.004 0.000 0.822 132 S HN 0.486 nan 8.310 nan 0.000 0.513 133 P HA 0.243 nan 4.420 nan 0.000 0.243 133 P C -0.214 177.074 177.300 -0.020 0.000 1.668 133 P CA -0.152 62.939 63.100 -0.016 0.000 0.898 133 P CB -0.732 30.961 31.700 -0.012 0.000 1.637 134 K N 0.269 120.657 120.400 -0.021 0.000 2.201 134 K HA 0.651 4.971 4.320 -0.000 0.000 0.278 134 K C 0.178 176.755 176.600 -0.038 0.000 1.027 134 K CA -0.513 55.759 56.287 -0.025 0.000 0.909 134 K CB 0.912 33.403 32.500 -0.015 0.000 1.062 134 K HN 0.270 nan 8.250 nan 0.000 0.465 135 A N 4.598 127.389 122.820 -0.049 0.000 2.328 135 A HA 0.621 4.941 4.320 -0.000 0.000 0.284 135 A C -1.668 175.867 177.584 -0.082 0.000 1.160 135 A CA -1.334 50.661 52.037 -0.070 0.000 0.818 135 A CB -0.330 18.625 19.000 -0.074 0.000 1.087 135 A HN 0.784 nan 8.150 nan 0.000 0.504 136 P HA 0.001 nan 4.420 nan 0.000 0.269 136 P C -0.654 176.580 177.300 -0.110 0.000 1.200 136 P CA 0.351 63.397 63.100 -0.091 0.000 0.779 136 P CB 0.438 32.064 31.700 -0.124 0.000 0.841 137 Q N 0.493 120.245 119.800 -0.081 0.000 2.394 137 Q HA 0.663 5.003 4.340 -0.000 0.000 0.273 137 Q C -1.744 174.175 176.000 -0.135 0.000 1.089 137 Q CA -0.713 55.003 55.803 -0.144 0.000 0.812 137 Q CB 1.347 30.023 28.738 -0.104 0.000 1.353 137 Q HN 0.265 nan 8.270 nan 0.000 0.438 138 L N 2.760 123.819 121.223 -0.274 0.000 2.388 138 L HA 0.605 4.945 4.340 -0.000 0.000 0.264 138 L C -1.599 175.061 176.870 -0.350 0.000 0.998 138 L CA -0.400 54.334 54.840 -0.176 0.000 0.817 138 L CB 1.985 43.959 42.059 -0.141 0.000 1.338 138 L HN 0.725 nan 8.230 nan 0.000 0.414 139 Y N 0.964 121.277 120.300 0.021 0.000 2.477 139 Y HA 0.831 5.381 4.550 -0.000 0.000 0.347 139 Y C 0.369 176.271 175.900 0.003 0.000 0.981 139 Y CA -0.784 57.327 58.100 0.019 0.000 1.033 139 Y CB 1.839 40.327 38.460 0.047 0.000 1.245 139 Y HN 0.517 nan 8.280 nan 0.000 0.455 140 R N 2.020 122.611 120.500 0.152 0.000 2.575 140 R HA 0.863 5.203 4.340 -0.000 0.000 0.293 140 R C -1.991 174.345 176.300 0.059 0.000 0.983 140 R CA -0.705 55.434 56.100 0.065 0.000 0.887 140 R CB 0.793 31.111 30.300 0.029 0.000 1.184 140 R HN 0.630 nan 8.270 nan 0.000 0.445 141 I N 1.558 122.136 120.570 0.014 0.000 2.466 141 I HA 0.489 4.659 4.170 -0.000 0.000 0.289 141 I C 0.861 176.979 176.117 0.002 0.000 1.026 141 I CA -0.756 60.548 61.300 0.006 0.000 1.078 141 I CB 2.268 40.273 38.000 0.009 0.000 1.249 141 I HN 0.793 nan 8.210 nan 0.000 0.429 142 T N 1.341 115.880 114.554 -0.025 0.000 2.902 142 T HA 0.289 4.639 4.350 -0.000 0.000 0.280 142 T C 1.246 175.922 174.700 -0.040 0.000 0.992 142 T CA -0.342 61.753 62.100 -0.007 0.000 1.015 142 T CB 0.553 69.333 68.868 -0.146 0.000 1.044 142 T HN 0.606 nan 8.240 nan 0.000 0.520 143 Y N 0.556 120.878 120.300 0.037 0.000 2.425 143 Y HA -0.082 4.468 4.550 -0.000 0.000 0.285 143 Y C 1.402 177.332 175.900 0.049 0.000 1.170 143 Y CA 1.283 59.453 58.100 0.117 0.000 1.304 143 Y CB -0.991 37.579 38.460 0.184 0.000 0.972 143 Y HN 0.714 nan 8.280 nan 0.000 0.558 144 D N -0.566 119.357 120.400 -0.794 0.000 2.431 144 D HA 0.197 4.837 4.640 -0.000 0.000 0.213 144 D C 1.234 177.253 176.300 -0.469 0.000 1.130 144 D CA 0.241 53.670 54.000 -0.951 0.000 0.834 144 D CB 0.018 39.794 40.800 -1.707 0.000 0.985 144 D HN 0.470 nan 8.370 nan 0.000 0.504 145 G N 0.312 108.954 108.800 -0.263 0.000 2.520 145 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.264 145 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.264 145 G C -0.400 174.415 174.900 -0.141 0.000 1.140 145 G CA 0.020 45.037 45.100 -0.138 0.000 1.012 145 G HN 0.354 nan 8.290 nan 0.000 0.511 146 S N 0.642 116.258 115.700 -0.140 0.000 2.521 146 S HA 0.840 5.310 4.470 -0.000 0.000 0.295 146 S C 0.137 174.715 174.600 -0.037 0.000 1.098 146 S CA -0.775 57.364 58.200 -0.102 0.000 0.999 146 S CB 2.180 65.292 63.200 -0.146 0.000 1.034 146 S HN 1.035 nan 8.310 nan 0.000 0.483 147 I N 0.329 120.901 120.570 0.003 0.000 2.892 147 I HA 0.909 5.079 4.170 -0.000 0.000 0.306 147 I C -0.617 175.539 176.117 0.065 0.000 1.078 147 I CA -1.431 59.906 61.300 0.062 0.000 1.032 147 I CB 0.983 39.052 38.000 0.115 0.000 1.229 147 I HN 0.512 nan 8.210 nan 0.000 0.435 148 V N -0.207 119.759 119.914 0.087 0.000 2.932 148 V HA 0.529 4.649 4.120 -0.000 0.000 0.307 148 V C -1.016 175.071 176.094 -0.012 0.000 1.147 148 V CA -0.700 61.622 62.300 0.036 0.000 0.951 148 V CB 2.047 33.875 31.823 0.008 0.000 1.031 148 V HN 0.850 nan 8.190 nan 0.000 0.426 149 D N 1.207 121.556 120.400 -0.085 0.000 2.522 149 D HA 0.254 4.894 4.640 -0.000 0.000 0.218 149 D C -0.157 176.000 176.300 -0.239 0.000 1.149 149 D CA -0.126 53.710 54.000 -0.273 0.000 0.981 149 D CB 1.513 42.195 40.800 -0.196 0.000 1.041 149 D HN 0.714 nan 8.370 nan 0.000 0.518 150 E N 1.001 121.063 120.200 -0.232 0.000 2.259 150 E HA 0.048 4.398 4.350 -0.000 0.000 0.281 150 E C 0.727 177.185 176.600 -0.236 0.000 1.037 150 E CA -0.073 56.227 56.400 -0.165 0.000 0.854 150 E CB 1.114 30.764 29.700 -0.083 0.000 1.051 150 E HN 0.257 nan 8.360 nan 0.000 0.409 151 Q N 2.613 122.241 119.800 -0.287 0.000 2.402 151 Q HA -0.005 4.335 4.340 -0.000 0.000 0.206 151 Q C 0.674 176.420 176.000 -0.422 0.000 0.919 151 Q CA 0.345 55.920 55.803 -0.380 0.000 0.923 151 Q CB 0.399 28.860 28.738 -0.462 0.000 1.048 151 Q HN 0.630 nan 8.270 nan 0.000 0.515 152 H N -0.870 118.114 119.070 -0.145 0.000 2.296 152 H HA 0.194 4.750 4.556 -0.000 0.000 0.328 152 H C 0.113 175.063 175.328 -0.631 0.000 1.162 152 H CA 0.733 56.612 56.048 -0.282 0.000 1.717 152 H CB 0.288 30.166 29.762 0.192 0.000 1.514 152 H HN -0.059 nan 8.280 nan 0.000 0.621 153 F N -0.988 119.025 119.950 0.105 0.000 2.643 153 F HA 0.544 5.071 4.527 -0.000 0.000 0.314 153 F C -0.600 175.196 175.800 -0.006 0.000 1.096 153 F CA -1.074 56.938 58.000 0.019 0.000 0.953 153 F CB 1.649 40.655 39.000 0.010 0.000 1.345 153 F HN -0.233 nan 8.300 nan 0.000 0.468 154 V N 1.291 121.296 119.914 0.151 0.000 2.971 154 V HA 0.788 4.908 4.120 -0.000 0.000 0.309 154 V C -1.260 174.866 176.094 0.054 0.000 1.130 154 V CA -0.834 61.511 62.300 0.074 0.000 0.964 154 V CB 2.234 34.071 31.823 0.023 0.000 1.029 154 V HN 0.601 nan 8.190 nan 0.000 0.427 155 V N 4.744 124.679 119.914 0.036 0.000 2.841 155 V HA 0.760 4.880 4.120 -0.000 0.000 0.310 155 V C -0.439 175.662 176.094 0.012 0.000 1.090 155 V CA -0.422 61.890 62.300 0.020 0.000 0.930 155 V CB 1.942 33.773 31.823 0.014 0.000 1.014 155 V HN 0.998 nan 8.190 nan 0.000 0.425 156 M N 2.374 121.976 119.600 0.003 0.000 2.578 156 M HA 0.931 5.411 4.480 -0.000 0.000 0.276 156 M C -0.143 176.156 176.300 -0.003 0.000 1.245 156 M CA -0.211 55.089 55.300 0.001 0.000 0.871 156 M CB 2.306 34.898 32.600 -0.013 0.000 1.722 156 M HN 1.383 nan 8.290 nan 0.000 0.473 157 G N -0.022 108.780 108.800 0.004 0.000 2.662 157 G HA2 0.397 4.357 3.960 -0.000 0.000 0.686 157 G HA3 0.397 4.357 3.960 -0.000 0.000 0.686 157 G C 0.156 175.061 174.900 0.008 0.000 1.271 157 G CA -0.052 45.052 45.100 0.006 0.000 0.816 157 G HN 2.401 nan 8.290 nan 0.000 0.608 158 G N -0.599 108.208 108.800 0.011 0.000 2.661 158 G HA2 0.208 4.168 3.960 -0.000 0.000 0.327 158 G HA3 0.208 4.168 3.960 -0.000 0.000 0.327 158 G C 0.943 175.846 174.900 0.006 0.000 1.320 158 G CA 2.102 47.207 45.100 0.008 0.000 0.997 158 G HN 2.795 nan 8.290 nan 0.000 0.543 159 T N -2.384 112.172 114.554 0.004 0.000 2.853 159 T HA 0.588 4.938 4.350 -0.000 0.000 0.317 159 T C 1.382 176.082 174.700 0.001 0.000 1.059 159 T CA 0.693 62.795 62.100 0.002 0.000 0.954 159 T CB 1.111 69.980 68.868 0.000 0.000 0.994 159 T HN 1.319 nan 8.240 nan 0.000 0.479 160 T N 0.422 114.978 114.554 0.003 0.000 2.812 160 T HA 0.017 4.367 4.350 -0.000 0.000 0.264 160 T C 2.191 176.889 174.700 -0.004 0.000 1.042 160 T CA 1.169 63.270 62.100 0.001 0.000 1.140 160 T CB -1.009 67.864 68.868 0.008 0.000 0.870 160 T HN 0.753 nan 8.240 nan 0.000 0.445 161 E N 3.338 123.537 120.200 -0.002 0.000 2.132 161 E HA -0.222 4.128 4.350 -0.000 0.000 0.218 161 E C 0.632 177.224 176.600 -0.013 0.000 1.058 161 E CA 2.248 58.645 56.400 -0.006 0.000 0.882 161 E CB -2.716 26.982 29.700 -0.003 0.000 0.774 161 E HN 0.703 nan 8.360 nan 0.000 0.467 162 P HA -0.087 nan 4.420 nan 0.000 0.214 162 P C 1.768 179.051 177.300 -0.028 0.000 1.162 162 P CA 1.716 64.804 63.100 -0.020 0.000 0.879 162 P CB -0.275 31.415 31.700 -0.016 0.000 0.786 163 I N -0.224 120.330 120.570 -0.026 0.000 2.493 163 I HA -0.177 3.993 4.170 -0.000 0.000 0.254 163 I C 2.692 178.783 176.117 -0.043 0.000 1.160 163 I CA 1.203 62.483 61.300 -0.034 0.000 1.445 163 I CB -1.009 36.977 38.000 -0.023 0.000 1.086 163 I HN -0.094 nan 8.210 nan 0.000 0.433 164 A N 1.563 124.363 122.820 -0.032 0.000 1.835 164 A HA -0.238 4.082 4.320 -0.000 0.000 0.215 164 A C 2.536 180.088 177.584 -0.053 0.000 1.199 164 A CA 2.776 54.793 52.037 -0.033 0.000 0.615 164 A CB -1.376 17.615 19.000 -0.015 0.000 0.838 164 A HN 0.498 nan 8.150 nan 0.000 0.444 165 T N -2.019 112.507 114.554 -0.047 0.000 2.867 165 T HA 0.123 4.473 4.350 -0.000 0.000 0.268 165 T C 1.788 176.443 174.700 -0.076 0.000 1.057 165 T CA 1.377 63.444 62.100 -0.056 0.000 1.136 165 T CB -0.605 68.238 68.868 -0.040 0.000 0.874 165 T HN 0.680 nan 8.240 nan 0.000 0.466 166 A N 0.647 123.424 122.820 -0.073 0.000 2.272 166 A HA 0.178 4.498 4.320 -0.000 0.000 0.213 166 A C 2.195 179.705 177.584 -0.125 0.000 1.183 166 A CA 1.061 53.048 52.037 -0.083 0.000 0.719 166 A CB -0.666 18.294 19.000 -0.066 0.000 0.771 166 A HN 0.538 nan 8.150 nan 0.000 0.484 167 M N -2.644 116.862 119.600 -0.157 0.000 2.532 167 M HA 0.053 4.533 4.480 -0.000 0.000 0.244 167 M C 2.491 178.617 176.300 -0.290 0.000 1.390 167 M CA 0.982 56.123 55.300 -0.266 0.000 1.132 167 M CB -0.418 32.008 32.600 -0.290 0.000 1.466 167 M HN 0.437 nan 8.290 nan 0.000 0.550 168 R N 1.623 122.012 120.500 -0.185 0.000 2.159 168 R HA -0.033 4.307 4.340 -0.000 0.000 0.237 168 R C 1.129 177.340 176.300 -0.148 0.000 1.131 168 R CA 2.044 58.056 56.100 -0.147 0.000 0.982 168 R CB -1.961 28.289 30.300 -0.083 0.000 0.868 168 R HN 0.605 nan 8.270 nan 0.000 0.453 169 E N -0.666 119.450 120.200 -0.140 0.000 3.406 169 E HA 0.558 4.908 4.350 -0.000 0.000 0.210 169 E C 0.279 176.798 176.600 -0.135 0.000 1.167 169 E CA 0.124 56.455 56.400 -0.116 0.000 1.132 169 E CB -0.005 29.646 29.700 -0.082 0.000 1.309 169 E HN 0.619 nan 8.360 nan 0.000 0.424 170 S N -2.354 113.237 115.700 -0.183 0.000 3.446 170 S HA 0.182 4.652 4.470 -0.000 0.000 0.129 170 S C 0.119 174.563 174.600 -0.260 0.000 0.819 170 S CA 0.550 58.637 58.200 -0.187 0.000 1.474 170 S CB -1.195 61.895 63.200 -0.182 0.000 1.037 170 S HN 1.471 nan 8.310 nan 0.000 0.680 171 Y N 1.056 121.146 120.300 -0.350 0.000 2.323 171 Y HA 0.851 5.401 4.550 -0.000 0.000 0.331 171 Y C 0.127 175.983 175.900 -0.074 0.000 1.092 171 Y CA -0.347 57.490 58.100 -0.439 0.000 1.150 171 Y CB 0.594 38.484 38.460 -0.950 0.000 1.200 171 Y HN 0.881 nan 8.280 nan 0.000 0.472 172 R N 1.605 122.184 120.500 0.131 0.000 2.604 172 R HA 0.833 5.173 4.340 -0.000 0.000 0.281 172 R C -0.089 176.328 176.300 0.196 0.000 1.020 172 R CA -0.355 55.819 56.100 0.122 0.000 0.899 172 R CB 0.605 30.936 30.300 0.052 0.000 1.205 172 R HN 2.560 nan 8.270 nan 0.000 0.450 173 A N 0.313 123.214 122.820 0.135 0.000 2.346 173 A HA 0.488 4.808 4.320 -0.000 0.000 0.255 173 A C 1.497 179.141 177.584 0.101 0.000 1.113 173 A CA 1.335 53.442 52.037 0.117 0.000 0.798 173 A CB -0.718 18.337 19.000 0.091 0.000 1.073 173 A HN 2.530 nan 8.150 nan 0.000 0.502 174 D N -1.670 118.783 120.400 0.089 0.000 2.997 174 D HA -0.177 4.463 4.640 -0.000 0.000 0.226 174 D C 0.244 176.616 176.300 0.120 0.000 1.189 174 D CA 1.274 55.327 54.000 0.089 0.000 0.834 174 D CB -2.256 38.579 40.800 0.058 0.000 1.105 174 D HN 0.950 nan 8.370 nan 0.000 0.415 175 L N 0.494 121.807 121.223 0.150 0.000 2.615 175 L HA 0.289 4.629 4.340 -0.000 0.000 0.271 175 L C 0.815 177.752 176.870 0.112 0.000 1.183 175 L CA -0.004 54.909 54.840 0.121 0.000 0.933 175 L CB 0.665 42.805 42.059 0.134 0.000 1.199 175 L HN 0.477 nan 8.230 nan 0.000 0.487 176 D N 3.122 123.550 120.400 0.048 0.000 2.406 176 D HA -0.036 4.604 4.640 -0.000 0.000 0.234 176 D C 1.077 177.296 176.300 -0.134 0.000 1.196 176 D CA 0.696 54.711 54.000 0.025 0.000 0.881 176 D CB 1.047 41.847 40.800 0.001 0.000 1.205 176 D HN 0.360 nan 8.370 nan 0.000 0.453 177 L N 2.418 123.555 121.223 -0.143 0.000 1.961 177 L HA -0.037 4.303 4.340 -0.000 0.000 0.210 177 L C 2.704 179.400 176.870 -0.291 0.000 1.072 177 L CA 2.890 57.489 54.840 -0.401 0.000 0.749 177 L CB -2.315 39.683 42.059 -0.101 0.000 0.889 177 L HN 0.787 nan 8.230 nan 0.000 0.432 178 E N -0.163 119.954 120.200 -0.139 0.000 2.147 178 E HA -0.156 4.194 4.350 -0.000 0.000 0.199 178 E C 2.447 178.981 176.600 -0.110 0.000 1.005 178 E CA 2.914 59.254 56.400 -0.100 0.000 0.810 178 E CB -1.165 28.502 29.700 -0.055 0.000 0.736 178 E HN 1.354 nan 8.360 nan 0.000 0.460 179 A N 0.308 123.061 122.820 -0.111 0.000 1.930 179 A HA 0.434 4.754 4.320 -0.000 0.000 0.215 179 A C 2.809 180.322 177.584 -0.119 0.000 1.176 179 A CA 1.894 53.876 52.037 -0.092 0.000 0.632 179 A CB -0.471 18.493 19.000 -0.060 0.000 0.819 179 A HN 1.015 nan 8.150 nan 0.000 0.445 180 A N -0.300 122.398 122.820 -0.202 0.000 1.933 180 A HA -0.008 4.312 4.320 -0.000 0.000 0.218 180 A C 2.162 179.640 177.584 -0.175 0.000 1.175 180 A CA 1.750 53.657 52.037 -0.218 0.000 0.628 180 A CB -0.878 17.816 19.000 -0.510 0.000 0.814 180 A HN 0.376 nan 8.150 nan 0.000 0.444 181 V N -0.060 119.735 119.914 -0.197 0.000 2.407 181 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 181 V C 2.744 178.787 176.094 -0.085 0.000 1.055 181 V CA 1.872 64.096 62.300 -0.128 0.000 1.049 181 V CB -1.458 30.297 31.823 -0.112 0.000 0.662 181 V HN 0.612 nan 8.190 nan 0.000 0.455 182 G N 0.285 109.034 108.800 -0.084 0.000 2.464 182 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.214 182 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.214 182 G C 1.475 176.336 174.900 -0.064 0.000 1.218 182 G CA 0.883 45.945 45.100 -0.064 0.000 0.794 182 G HN 0.302 nan 8.290 nan 0.000 0.542 183 I N 2.137 122.664 120.570 -0.072 0.000 2.147 183 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 183 I C 3.150 179.216 176.117 -0.085 0.000 1.059 183 I CA 1.695 62.944 61.300 -0.085 0.000 1.320 183 I CB -1.324 36.624 38.000 -0.087 0.000 1.021 183 I HN 0.292 nan 8.210 nan 0.000 0.415 184 A N 0.025 122.807 122.820 -0.062 0.000 1.832 184 A HA -0.132 4.188 4.320 -0.000 0.000 0.214 184 A C 2.534 180.094 177.584 -0.040 0.000 1.204 184 A CA 1.649 53.659 52.037 -0.044 0.000 0.606 184 A CB -1.329 17.659 19.000 -0.021 0.000 0.849 184 A HN 0.238 nan 8.150 nan 0.000 0.445 185 V N 1.225 121.117 119.914 -0.037 0.000 2.370 185 V HA -0.354 3.766 4.120 -0.000 0.000 0.252 185 V C 2.547 178.622 176.094 -0.031 0.000 1.068 185 V CA 3.289 65.572 62.300 -0.029 0.000 1.061 185 V CB -1.586 30.219 31.823 -0.029 0.000 0.656 185 V HN 0.827 nan 8.190 nan 0.000 0.455 186 N N -0.244 118.432 118.700 -0.041 0.000 2.022 186 N HA -0.153 4.587 4.740 -0.000 0.000 0.195 186 N C 2.173 177.658 175.510 -0.042 0.000 1.063 186 N CA 2.680 55.706 53.050 -0.041 0.000 0.851 186 N CB -1.353 37.104 38.487 -0.050 0.000 1.050 186 N HN 0.872 nan 8.380 nan 0.000 0.425 187 A N 0.198 122.986 122.820 -0.054 0.000 2.067 187 A HA 0.088 4.408 4.320 -0.000 0.000 0.224 187 A C 2.827 180.388 177.584 -0.037 0.000 1.172 187 A CA 3.195 55.199 52.037 -0.054 0.000 0.662 187 A CB -1.332 17.623 19.000 -0.075 0.000 0.814 187 A HN 1.469 nan 8.150 nan 0.000 0.468 188 L N -1.506 119.699 121.223 -0.030 0.000 2.056 188 L HA 0.103 4.443 4.340 -0.000 0.000 0.207 188 L C 3.013 179.874 176.870 -0.015 0.000 1.078 188 L CA 2.869 57.699 54.840 -0.018 0.000 0.749 188 L CB -2.383 39.669 42.059 -0.011 0.000 0.901 188 L HN 0.746 nan 8.230 nan 0.000 0.433 189 R N 0.009 120.498 120.500 -0.018 0.000 2.148 189 R HA 0.081 4.421 4.340 -0.000 0.000 0.227 189 R C 2.077 178.367 176.300 -0.016 0.000 1.103 189 R CA 1.755 57.846 56.100 -0.015 0.000 0.983 189 R CB -1.880 28.410 30.300 -0.017 0.000 0.874 189 R HN 1.274 nan 8.270 nan 0.000 0.451 190 Q N 0.456 120.244 119.800 -0.021 0.000 2.600 190 Q HA 0.464 4.804 4.340 -0.000 0.000 0.276 190 Q C 1.213 177.202 176.000 -0.018 0.000 1.006 190 Q CA 0.380 56.170 55.803 -0.022 0.000 0.942 190 Q CB -0.891 27.830 28.738 -0.029 0.000 1.383 190 Q HN 0.993 nan 8.270 nan 0.000 0.414 191 G N -2.488 106.303 108.800 -0.014 0.000 4.225 191 G HA2 0.481 4.441 3.960 -0.000 0.000 0.177 191 G HA3 0.481 4.441 3.960 -0.000 0.000 0.177 191 G C 0.391 175.287 174.900 -0.006 0.000 0.949 191 G CA 0.675 45.769 45.100 -0.010 0.000 0.796 191 G HN 1.463 nan 8.290 nan 0.000 0.504 202 D N -0.115 120.285 120.400 -0.000 0.000 2.755 202 D HA 0.480 5.120 4.640 -0.000 0.000 0.293 202 D C 0.164 176.464 176.300 -0.000 0.000 1.642 202 D CA 0.786 54.785 54.000 -0.001 0.000 0.825 202 D CB 1.163 41.959 40.800 -0.006 0.000 1.303 202 D HN 0.446 nan 8.370 nan 0.000 0.434 203 V N 0.764 120.680 119.914 0.002 0.000 3.432 203 V HA 0.534 4.654 4.120 -0.000 0.000 0.304 203 V C 1.247 177.345 176.094 0.006 0.000 1.107 203 V CA 0.413 62.715 62.300 0.003 0.000 1.153 203 V CB 0.395 32.221 31.823 0.005 0.000 1.072 203 V HN 0.182 nan 8.190 nan 0.000 0.485 204 A N 2.296 125.120 122.820 0.006 0.000 2.900 204 A HA 0.450 4.770 4.320 -0.000 0.000 0.246 204 A C 0.915 178.508 177.584 0.015 0.000 1.725 204 A CA 1.092 53.134 52.037 0.008 0.000 1.400 204 A CB -0.832 18.172 19.000 0.006 0.000 0.973 204 A HN 1.344 nan 8.150 nan 0.000 0.635 205 S N 0.584 116.294 115.700 0.017 0.000 2.130 205 S HA 0.651 5.121 4.470 -0.000 0.000 0.165 205 S C -0.510 174.107 174.600 0.028 0.000 1.677 205 S CA -0.496 57.717 58.200 0.022 0.000 1.227 205 S CB -0.888 62.323 63.200 0.018 0.000 1.115 205 S HN 0.509 nan 8.310 nan 0.000 0.452 206 L N 0.082 121.326 121.223 0.035 0.000 2.963 206 L HA 0.883 5.223 4.340 -0.000 0.000 0.273 206 L C -0.414 176.489 176.870 0.054 0.000 1.078 206 L CA -1.293 53.574 54.840 0.045 0.000 0.970 206 L CB 0.851 42.932 42.059 0.037 0.000 1.564 206 L HN 0.224 nan 8.230 nan 0.000 0.381 207 E N 0.042 120.282 120.200 0.066 0.000 2.210 207 E HA 0.764 5.114 4.350 -0.000 0.000 0.266 207 E C -1.400 175.234 176.600 0.057 0.000 0.883 207 E CA -0.654 55.783 56.400 0.062 0.000 0.761 207 E CB 2.255 32.010 29.700 0.092 0.000 1.156 207 E HN 0.447 nan 8.360 nan 0.000 0.412 208 V N 0.451 120.384 119.914 0.032 0.000 2.709 208 V HA 0.961 5.081 4.120 -0.000 0.000 0.308 208 V C -0.049 176.045 176.094 -0.001 0.000 1.062 208 V CA -0.111 62.214 62.300 0.042 0.000 0.901 208 V CB 1.277 33.114 31.823 0.024 0.000 1.003 208 V HN 1.359 nan 8.190 nan 0.000 0.425 209 A N 3.352 126.183 122.820 0.020 0.000 2.583 209 A HA 1.000 5.320 4.320 -0.000 0.000 0.289 209 A C -1.458 176.129 177.584 0.004 0.000 1.151 209 A CA -0.630 51.321 52.037 -0.143 0.000 0.695 209 A CB 2.280 21.004 19.000 -0.460 0.000 1.290 209 A HN 1.542 nan 8.150 nan 0.000 0.419 210 V N -0.121 119.701 119.914 -0.154 0.000 3.012 210 V HA 0.640 4.761 4.120 -0.000 0.000 0.307 210 V C -1.922 174.164 176.094 -0.014 0.000 1.166 210 V CA -0.583 61.755 62.300 0.063 0.000 0.974 210 V CB 1.862 33.770 31.823 0.142 0.000 1.040 210 V HN 0.911 nan 8.190 nan 0.000 0.428 211 L N 4.770 126.084 121.223 0.152 0.000 2.352 211 L HA 0.504 4.844 4.340 -0.000 0.000 0.272 211 L C -0.061 176.824 176.870 0.025 0.000 1.109 211 L CA 0.186 55.120 54.840 0.157 0.000 0.952 211 L CB 0.387 42.610 42.059 0.274 0.000 1.314 211 L HN 0.716 nan 8.230 nan 0.000 0.427 212 D N 1.944 122.350 120.400 0.011 0.000 2.383 212 D HA -0.035 4.605 4.640 -0.000 0.000 0.245 212 D C 1.081 177.362 176.300 -0.031 0.000 1.263 212 D CA 0.213 54.194 54.000 -0.032 0.000 0.936 212 D CB 0.734 41.534 40.800 0.001 0.000 1.053 212 D HN 0.520 nan 8.370 nan 0.000 0.507 213 Q N 2.298 122.054 119.800 -0.073 0.000 2.585 213 Q HA -0.188 4.152 4.340 -0.000 0.000 0.219 213 Q C 1.332 177.312 176.000 -0.032 0.000 0.984 213 Q CA 1.152 56.924 55.803 -0.051 0.000 0.915 213 Q CB 0.200 28.888 28.738 -0.083 0.000 0.967 213 Q HN 0.507 nan 8.270 nan 0.000 0.530 214 S N -1.024 114.659 115.700 -0.027 0.000 2.425 214 S HA 0.002 4.472 4.470 -0.000 0.000 0.225 214 S C 0.857 175.456 174.600 -0.002 0.000 1.024 214 S CA -0.272 57.920 58.200 -0.013 0.000 0.951 214 S CB 0.077 63.272 63.200 -0.007 0.000 0.796 214 S HN 0.178 nan 8.310 nan 0.000 0.498 215 R N 3.116 123.619 120.500 0.004 0.000 2.623 215 R HA 0.254 4.594 4.340 -0.000 0.000 0.271 215 R C -1.288 175.016 176.300 0.008 0.000 1.043 215 R CA -1.241 54.866 56.100 0.011 0.000 1.083 215 R CB 0.435 30.748 30.300 0.023 0.000 0.974 215 R HN 0.279 nan 8.270 nan 0.000 0.436 216 P HA -0.012 nan 4.420 nan 0.000 0.222 216 P C 0.343 177.642 177.300 -0.002 0.000 1.157 216 P CA 1.094 64.196 63.100 0.003 0.000 0.816 216 P CB 0.411 32.112 31.700 0.002 0.000 0.813 217 R N -0.133 120.364 120.500 -0.005 0.000 2.096 217 R HA 0.440 4.780 4.340 -0.000 0.000 0.130 217 R C 2.803 179.087 176.300 -0.026 0.000 1.990 217 R CA 1.256 57.342 56.100 -0.024 0.000 1.660 217 R CB -1.711 28.570 30.300 -0.030 0.000 1.387 217 R HN 0.047 nan 8.270 nan 0.000 0.482 218 R N -0.675 119.815 120.500 -0.018 0.000 2.162 218 R HA 0.003 4.343 4.340 -0.000 0.000 0.245 218 R C 2.510 178.848 176.300 0.064 0.000 1.129 218 R CA 3.818 59.922 56.100 0.006 0.000 0.940 218 R CB -1.799 28.523 30.300 0.037 0.000 0.875 218 R HN 2.448 nan 8.270 nan 0.000 0.437 219 A N -2.860 120.005 122.820 0.076 0.000 3.420 219 A HA -0.135 4.185 4.320 -0.000 0.000 0.269 219 A C 0.608 178.301 177.584 0.181 0.000 1.122 219 A CA 1.569 53.666 52.037 0.100 0.000 1.023 219 A CB -2.188 16.863 19.000 0.085 0.000 1.099 219 A HN 1.846 nan 8.150 nan 0.000 0.860 220 F N -0.862 119.102 119.950 0.023 0.000 2.499 220 F HA 0.696 5.223 4.527 -0.000 0.000 0.333 220 F C -0.097 175.716 175.800 0.022 0.000 1.138 220 F CA 0.449 58.471 58.000 0.037 0.000 0.945 220 F CB 0.919 39.931 39.000 0.020 0.000 1.181 220 F HN 0.798 nan 8.300 nan 0.000 0.435 221 R N 4.280 124.652 120.500 -0.214 0.000 2.837 221 R HA 0.905 5.245 4.340 -0.000 0.000 0.271 221 R C -1.277 174.815 176.300 -0.346 0.000 0.993 221 R CA -1.105 54.918 56.100 -0.128 0.000 0.931 221 R CB 1.435 31.715 30.300 -0.033 0.000 1.206 221 R HN 0.799 nan 8.270 nan 0.000 0.474 222 R N 1.289 121.687 120.500 -0.170 0.000 2.589 222 R HA 0.592 4.932 4.340 -0.000 0.000 0.293 222 R C -0.342 175.910 176.300 -0.079 0.000 0.963 222 R CA -1.001 54.997 56.100 -0.170 0.000 0.905 222 R CB 1.684 31.918 30.300 -0.111 0.000 1.144 222 R HN 0.455 nan 8.270 nan 0.000 0.459 223 I N 3.049 123.583 120.570 -0.061 0.000 2.294 223 I HA 0.152 4.322 4.170 -0.000 0.000 0.295 223 I C 1.192 177.300 176.117 -0.014 0.000 1.098 223 I CA -0.096 61.189 61.300 -0.026 0.000 1.277 223 I CB -0.010 37.980 38.000 -0.017 0.000 1.434 223 I HN 0.809 nan 8.210 nan 0.000 0.498 224 A N 5.910 128.727 122.820 -0.005 0.000 2.180 224 A HA 0.396 4.716 4.320 -0.000 0.000 0.287 224 A C 1.554 179.144 177.584 0.010 0.000 1.417 224 A CA 0.807 52.848 52.037 0.007 0.000 0.858 224 A CB -0.719 18.288 19.000 0.013 0.000 1.208 224 A HN 0.751 nan 8.150 nan 0.000 0.522 225 G N -2.365 106.444 108.800 0.015 0.000 2.557 225 G HA2 0.071 4.031 3.960 -0.000 0.000 0.213 225 G HA3 0.071 4.031 3.960 -0.000 0.000 0.213 225 G C 1.289 176.195 174.900 0.009 0.000 1.221 225 G CA 1.222 46.330 45.100 0.014 0.000 0.832 225 G HN 0.647 nan 8.290 nan 0.000 0.556 226 T N 1.677 116.237 114.554 0.010 0.000 2.836 226 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 226 T C 2.272 176.974 174.700 0.005 0.000 1.080 226 T CA 1.724 63.829 62.100 0.008 0.000 1.128 226 T CB -0.191 68.682 68.868 0.009 0.000 0.839 226 T HN 0.411 nan 8.240 nan 0.000 0.507 227 A N -0.486 122.337 122.820 0.004 0.000 2.288 227 A HA 0.470 4.790 4.320 -0.000 0.000 0.216 227 A C 2.028 179.611 177.584 -0.002 0.000 1.199 227 A CA -0.176 51.862 52.037 0.002 0.000 0.891 227 A CB -0.189 18.813 19.000 0.003 0.000 0.923 227 A HN 0.447 nan 8.150 nan 0.000 0.500 228 L N -0.519 120.703 121.223 -0.002 0.000 2.072 228 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 228 L C 2.289 179.155 176.870 -0.007 0.000 1.079 228 L CA 1.011 55.848 54.840 -0.005 0.000 0.752 228 L CB -0.271 41.787 42.059 -0.001 0.000 0.906 228 L HN 0.345 nan 8.230 nan 0.000 0.436 229 E N 0.839 121.037 120.200 -0.004 0.000 2.110 229 E HA -0.334 4.016 4.350 -0.000 0.000 0.225 229 E C 1.473 178.068 176.600 -0.009 0.000 1.063 229 E CA 1.962 58.359 56.400 -0.005 0.000 0.906 229 E CB -0.952 28.747 29.700 -0.002 0.000 0.795 229 E HN 0.697 nan 8.360 nan 0.000 0.479 230 Q N 0.654 120.449 119.800 -0.009 0.000 2.383 230 Q HA 0.132 4.472 4.340 -0.000 0.000 0.210 230 Q C 1.151 177.140 176.000 -0.018 0.000 0.891 230 Q CA 0.306 56.102 55.803 -0.011 0.000 0.985 230 Q CB -0.198 28.536 28.738 -0.008 0.000 1.409 230 Q HN 0.299 nan 8.270 nan 0.000 0.391 231 L N -1.340 119.870 121.223 -0.022 0.000 2.481 231 L HA 0.195 4.535 4.340 -0.000 0.000 0.253 231 L C 0.149 176.997 176.870 -0.036 0.000 1.071 231 L CA -0.298 54.522 54.840 -0.034 0.000 1.189 231 L CB 0.833 42.869 42.059 -0.038 0.000 2.356 231 L HN 0.215 nan 8.230 nan 0.000 0.545 232 V N 4.156 124.054 119.914 -0.027 0.000 2.530 232 V HA 0.383 4.503 4.120 -0.000 0.000 0.282 232 V C -2.035 174.045 176.094 -0.023 0.000 1.048 232 V CA -1.281 61.004 62.300 -0.025 0.000 0.997 232 V CB 1.121 32.934 31.823 -0.017 0.000 0.987 232 V HN 0.022 nan 8.190 nan 0.000 0.477 233 P HA 0.429 nan 4.420 nan 0.000 0.290 233 P C -0.247 177.041 177.300 -0.019 0.000 1.276 233 P CA -0.329 62.758 63.100 -0.023 0.000 0.808 233 P CB 1.721 33.405 31.700 -0.027 0.000 0.966 234 A N 2.798 125.609 122.820 -0.016 0.000 2.262 234 A HA 0.449 4.769 4.320 -0.000 0.000 0.275 234 A C 0.887 178.463 177.584 -0.014 0.000 1.402 234 A CA 0.399 52.428 52.037 -0.013 0.000 0.817 234 A CB -1.048 17.945 19.000 -0.011 0.000 1.271 234 A HN 0.697 nan 8.150 nan 0.000 0.520 235 E N 0.000 120.193 120.200 -0.012 0.000 2.725 235 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 235 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 235 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 235 E HN 0.000 nan 8.360 nan 0.000 0.440