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 3dy3_1_M DATA FIRST_RESID -8 DATA SEQUENCE TQQPIVTGXT SVISMKYDNG VIIAADTLGS YGSLLRFNGV ERLIPVGDNT DATA SEQUENCE VVGISGDISD MQHIERLLKD LVTENAYLAA AXLEPSYIFE YLATVMYQRR DATA SEQUENCE MNPLWNAIIV AGVQGDQFLR YVNLLGVTYS SPTLATGFGA HMANPLLRKV DATA SEQUENCE XXPKTTVQVA EEAIVNAMRV LYYRDARSSR NFSLAIIDKN XGLTFKKNLQ DATA SEQUENCE VENMKWDFAK DIKGYGTQKI 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 -8 T HA 0.000 nan 4.350 nan 0.000 0.228 -8 T C 0.000 174.763 174.700 0.106 0.000 1.109 -8 T CA 0.000 62.172 62.100 0.120 0.000 1.349 -8 T CB 0.000 68.924 68.868 0.093 0.000 0.612 -7 Q N 1.097 120.988 119.800 0.152 0.000 2.885 -7 Q HA 0.740 5.080 4.340 -0.000 0.000 0.353 -7 Q C -2.005 173.850 176.000 -0.241 0.000 0.784 -7 Q CA -1.281 54.521 55.803 -0.002 0.000 0.840 -7 Q CB 1.731 30.487 28.738 0.030 0.000 1.306 -7 Q HN 0.655 nan 8.270 nan 0.000 0.510 -6 Q N -0.500 119.039 119.800 -0.435 0.000 2.313 -6 Q HA 0.542 4.882 4.340 -0.000 0.000 0.260 -6 Q C -2.883 172.726 176.000 -0.650 0.000 0.972 -6 Q CA -1.961 53.385 55.803 -0.762 0.000 0.886 -6 Q CB 2.279 30.766 28.738 -0.419 0.000 1.373 -6 Q HN 0.452 nan 8.270 nan 0.000 0.416 -5 P HA 0.028 nan 4.420 nan 0.000 0.267 -5 P C -0.278 176.871 177.300 -0.253 0.000 1.200 -5 P CA -0.154 62.658 63.100 -0.480 0.000 0.772 -5 P CB 1.200 32.593 31.700 -0.510 0.000 0.855 -4 I N 1.010 121.519 120.570 -0.101 0.000 3.818 -4 I HA 0.076 4.246 4.170 -0.000 0.000 0.242 -4 I C 0.751 176.913 176.117 0.076 0.000 1.111 -4 I CA 0.406 61.687 61.300 -0.032 0.000 1.576 -4 I CB -0.580 37.462 38.000 0.069 0.000 1.572 -4 I HN 0.023 nan 8.210 nan 0.000 0.450 -3 V N 3.505 123.531 119.914 0.187 0.000 2.406 -3 V HA 0.394 4.514 4.120 -0.000 0.000 0.272 -3 V C 0.190 176.390 176.094 0.177 0.000 1.043 -3 V CA -0.130 62.329 62.300 0.265 0.000 0.915 -3 V CB 0.759 32.785 31.823 0.338 0.000 0.988 -3 V HN 0.630 nan 8.190 nan 0.000 0.466 -2 T N 2.033 116.686 114.554 0.165 0.000 2.906 -2 T HA 0.836 5.186 4.350 -0.000 0.000 0.295 -2 T C 0.007 174.801 174.700 0.157 0.000 1.075 -2 T CA -0.270 61.919 62.100 0.148 0.000 1.005 -2 T CB 2.054 70.996 68.868 0.124 0.000 1.136 -2 T HN 0.800 nan 8.240 nan 0.000 0.498 2 S N 0.291 116.094 115.700 0.170 0.000 2.553 2 S HA 0.345 4.815 4.470 -0.000 0.000 0.293 2 S C -0.347 174.325 174.600 0.120 0.000 1.296 2 S CA -0.159 58.133 58.200 0.154 0.000 1.046 2 S CB 0.207 63.499 63.200 0.155 0.000 0.810 2 S HN 0.626 nan 8.310 nan 0.000 0.505 3 V N 4.288 124.274 119.914 0.120 0.000 2.482 3 V HA 0.460 4.580 4.120 -0.000 0.000 0.295 3 V C -0.004 176.150 176.094 0.101 0.000 1.026 3 V CA -0.636 61.727 62.300 0.106 0.000 0.856 3 V CB 1.072 32.965 31.823 0.116 0.000 1.001 3 V HN 0.792 nan 8.190 nan 0.000 0.424 4 I N 2.986 123.599 120.570 0.071 0.000 2.648 4 I HA 1.041 5.211 4.170 -0.000 0.000 0.304 4 I C -0.166 175.988 176.117 0.061 0.000 1.009 4 I CA -0.345 60.992 61.300 0.060 0.000 1.114 4 I CB 2.448 40.465 38.000 0.028 0.000 1.293 4 I HN 0.674 nan 8.210 nan 0.000 0.449 5 S N 5.477 121.214 115.700 0.062 0.000 2.578 5 S HA 0.764 5.234 4.470 -0.000 0.000 0.272 5 S C -0.800 173.835 174.600 0.058 0.000 1.145 5 S CA -0.870 57.370 58.200 0.066 0.000 0.835 5 S CB 1.770 65.019 63.200 0.081 0.000 1.104 5 S HN 1.148 nan 8.310 nan 0.000 0.458 6 M N -0.057 119.585 119.600 0.069 0.000 2.880 6 M HA 0.697 5.177 4.480 -0.000 0.000 0.269 6 M C -2.356 173.998 176.300 0.090 0.000 1.248 6 M CA -0.921 54.417 55.300 0.063 0.000 0.821 6 M CB 2.063 34.700 32.600 0.063 0.000 1.650 6 M HN 0.803 nan 8.290 nan 0.000 0.479 7 K N 0.552 120.993 120.400 0.069 0.000 2.316 7 K HA 0.684 5.004 4.320 -0.000 0.000 0.251 7 K C -1.632 175.027 176.600 0.097 0.000 0.934 7 K CA -0.746 55.567 56.287 0.042 0.000 0.802 7 K CB 1.731 34.200 32.500 -0.052 0.000 1.171 7 K HN 0.715 nan 8.250 nan 0.000 0.426 8 Y N -1.319 118.982 120.300 0.002 0.000 2.780 8 Y HA 0.353 4.903 4.550 0.000 0.000 0.340 8 Y C -0.453 175.447 175.900 0.001 0.000 1.216 8 Y CA -1.527 56.574 58.100 0.001 0.000 1.245 8 Y CB -0.500 37.963 38.460 0.004 0.000 1.492 8 Y HN 0.668 nan 8.280 nan 0.000 0.660 9 D N 0.993 121.478 120.400 0.141 0.000 2.346 9 D HA -0.024 4.616 4.640 -0.000 0.000 0.267 9 D C 0.801 177.038 176.300 -0.105 0.000 1.320 9 D CA 0.187 54.198 54.000 0.019 0.000 0.951 9 D CB -0.348 40.504 40.800 0.087 0.000 1.079 9 D HN 0.747 nan 8.370 nan 0.000 0.509 10 N N 1.799 120.481 118.700 -0.030 0.000 1.894 10 N HA -0.308 4.432 4.740 -0.000 0.000 0.214 10 N C 0.510 176.009 175.510 -0.018 0.000 1.218 10 N CA 2.124 55.163 53.050 -0.017 0.000 0.917 10 N CB -0.888 37.593 38.487 -0.010 0.000 1.324 10 N HN 0.581 nan 8.380 nan 0.000 0.697 11 G N -1.366 106.667 108.800 -1.279 0.000 3.247 11 G HA2 0.675 4.635 3.960 -0.000 0.000 0.199 11 G HA3 0.675 4.635 3.960 -0.000 0.000 0.199 11 G C -0.825 173.587 174.900 -0.813 0.000 1.172 11 G CA -0.013 44.568 45.100 -0.866 0.000 0.844 11 G HN 0.890 nan 8.290 nan 0.000 0.619 12 V N -2.227 117.559 119.914 -0.213 0.000 3.049 12 V HA 0.699 4.819 4.120 -0.000 0.000 0.309 12 V C -0.110 176.142 176.094 0.264 0.000 1.148 12 V CA -0.762 61.575 62.300 0.061 0.000 0.990 12 V CB 1.727 33.569 31.823 0.032 0.000 1.039 12 V HN 0.706 nan 8.190 nan 0.000 0.430 13 I N 1.678 122.388 120.570 0.234 0.000 4.197 13 I HA 0.456 4.626 4.170 -0.000 0.000 0.307 13 I C 0.107 176.284 176.117 0.099 0.000 1.236 13 I CA 0.395 61.791 61.300 0.159 0.000 1.321 13 I CB 0.934 39.005 38.000 0.119 0.000 1.309 13 I HN 0.497 nan 8.210 nan 0.000 0.450 14 I N 0.473 121.048 120.570 0.008 0.000 2.913 14 I HA 0.712 4.882 4.170 -0.000 0.000 0.302 14 I C -1.030 175.101 176.117 0.024 0.000 1.246 14 I CA -0.792 60.517 61.300 0.014 0.000 1.010 14 I CB 2.482 40.475 38.000 -0.012 0.000 1.259 14 I HN 0.078 nan 8.210 nan 0.000 0.434 15 A N 3.524 126.373 122.820 0.049 0.000 2.593 15 A HA 0.645 4.965 4.320 -0.000 0.000 0.445 15 A C -1.849 175.781 177.584 0.077 0.000 0.678 15 A CA -0.159 51.921 52.037 0.071 0.000 0.490 15 A CB -0.433 18.625 19.000 0.098 0.000 2.267 15 A HN 1.866 nan 8.150 nan 0.000 0.428 16 A N 0.994 123.887 122.820 0.122 0.000 2.532 16 A HA 0.664 4.984 4.320 -0.000 0.000 0.296 16 A C -0.722 176.968 177.584 0.177 0.000 1.058 16 A CA 0.194 52.302 52.037 0.118 0.000 0.729 16 A CB 0.940 20.009 19.000 0.115 0.000 1.285 16 A HN 2.124 nan 8.150 nan 0.000 0.396 17 D N 2.706 123.201 120.400 0.159 0.000 2.736 17 D HA 0.296 4.936 4.640 -0.000 0.000 0.228 17 D C 1.155 177.557 176.300 0.169 0.000 1.077 17 D CA 1.062 55.185 54.000 0.205 0.000 1.096 17 D CB -1.028 39.866 40.800 0.156 0.000 1.138 17 D HN 1.597 nan 8.370 nan 0.000 0.461 18 T N -1.551 113.036 114.554 0.054 0.000 13.950 18 T HA -0.398 3.952 4.350 -0.000 0.000 0.419 18 T C 0.477 175.207 174.700 0.050 0.000 1.441 18 T CA 0.600 62.730 62.100 0.051 0.000 2.339 18 T CB -1.700 67.203 68.868 0.059 0.000 2.770 18 T HN 0.592 nan 8.240 nan 0.000 0.374 19 L N 3.788 125.096 121.223 0.142 0.000 3.127 19 L HA 0.347 4.687 4.340 -0.000 0.000 0.373 19 L C 0.960 177.932 176.870 0.169 0.000 1.223 19 L CA 1.599 56.529 54.840 0.150 0.000 0.806 19 L CB -0.439 41.702 42.059 0.136 0.000 1.070 19 L HN 1.324 nan 8.230 nan 0.000 0.630 20 G N 4.152 113.078 108.800 0.210 0.000 3.114 20 G HA2 0.506 4.466 3.960 -0.000 0.000 0.320 20 G HA3 0.506 4.466 3.960 -0.000 0.000 0.320 20 G C -0.486 174.556 174.900 0.237 0.000 1.453 20 G CA -0.254 45.005 45.100 0.265 0.000 1.084 20 G HN 0.754 nan 8.290 nan 0.000 0.516 21 S N 0.582 116.388 115.700 0.176 0.000 2.603 21 S HA 0.315 4.785 4.470 -0.000 0.000 0.268 21 S C -0.764 173.950 174.600 0.190 0.000 1.317 21 S CA -0.137 58.144 58.200 0.136 0.000 1.012 21 S CB 1.103 64.367 63.200 0.106 0.000 0.926 21 S HN 0.576 nan 8.310 nan 0.000 0.539 22 Y N 1.448 121.735 120.300 -0.022 0.000 2.662 22 Y HA 0.469 5.019 4.550 -0.000 0.000 0.358 22 Y C 0.712 176.597 175.900 -0.025 0.000 1.041 22 Y CA 0.490 58.574 58.100 -0.027 0.000 1.184 22 Y CB -0.457 37.948 38.460 -0.091 0.000 1.114 22 Y HN 1.007 nan 8.280 nan 0.000 0.650 23 G N 1.640 110.371 108.800 -0.114 0.000 2.523 23 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.271 23 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.271 23 G C 1.015 175.899 174.900 -0.027 0.000 1.146 23 G CA 0.384 45.410 45.100 -0.124 0.000 0.961 23 G HN 1.035 nan 8.290 nan 0.000 0.549 24 S N -0.229 115.458 115.700 -0.022 0.000 2.558 24 S HA 0.443 4.913 4.470 -0.000 0.000 0.217 24 S C 1.010 175.622 174.600 0.020 0.000 0.975 24 S CA 1.173 59.377 58.200 0.006 0.000 0.912 24 S CB 0.311 63.511 63.200 0.000 0.000 0.776 24 S HN 1.551 nan 8.310 nan 0.000 0.526 25 L N 2.772 124.019 121.223 0.039 0.000 2.315 25 L HA 0.409 4.749 4.340 -0.000 0.000 0.283 25 L C -0.122 176.764 176.870 0.027 0.000 1.089 25 L CA -0.338 54.529 54.840 0.044 0.000 0.833 25 L CB 0.203 42.320 42.059 0.096 0.000 1.170 25 L HN 0.242 nan 8.230 nan 0.000 0.442 26 L N 6.404 127.629 121.223 0.004 0.000 2.511 26 L HA 0.204 4.544 4.340 -0.000 0.000 0.239 26 L C 1.723 178.555 176.870 -0.064 0.000 1.400 26 L CA -0.052 54.791 54.840 0.005 0.000 1.226 26 L CB -0.807 41.269 42.059 0.029 0.000 1.475 26 L HN 0.807 nan 8.230 nan 0.000 0.428 27 R N 1.417 121.816 120.500 -0.168 0.000 2.097 27 R HA -0.110 4.230 4.340 -0.000 0.000 0.236 27 R C -0.028 175.929 176.300 -0.572 0.000 1.135 27 R CA 1.596 57.402 56.100 -0.490 0.000 0.934 27 R CB 0.147 29.939 30.300 -0.847 0.000 0.846 27 R HN 0.208 nan 8.270 nan 0.000 0.431 28 F N -0.838 119.134 119.950 0.037 0.000 2.469 28 F HA 0.316 4.843 4.527 0.000 0.000 0.332 28 F C 0.471 176.298 175.800 0.045 0.000 1.103 28 F CA -0.905 57.113 58.000 0.031 0.000 0.979 28 F CB 1.875 40.892 39.000 0.027 0.000 1.137 28 F HN -0.063 nan 8.300 nan 0.000 0.463 29 N N 0.266 119.102 118.700 0.227 0.000 2.227 29 N HA 0.145 4.885 4.740 -0.000 0.000 0.196 29 N C 1.167 176.750 175.510 0.122 0.000 1.142 29 N CA 0.081 53.219 53.050 0.147 0.000 0.887 29 N CB 0.737 39.285 38.487 0.101 0.000 1.022 29 N HN 0.783 nan 8.380 nan 0.000 0.500 30 G N 0.495 109.366 108.800 0.119 0.000 3.949 30 G HA2 0.265 4.225 3.960 -0.000 0.000 0.295 30 G HA3 0.265 4.225 3.960 -0.000 0.000 0.295 30 G C -0.459 174.484 174.900 0.073 0.000 1.286 30 G CA -0.160 44.988 45.100 0.079 0.000 1.171 30 G HN -0.037 nan 8.290 nan 0.000 0.586 31 V N 0.876 120.849 119.914 0.099 0.000 2.385 31 V HA 0.241 4.361 4.120 -0.000 0.000 0.269 31 V C -0.042 176.113 176.094 0.102 0.000 1.043 31 V CA -0.833 61.521 62.300 0.090 0.000 0.906 31 V CB 1.248 33.140 31.823 0.115 0.000 0.995 31 V HN 0.378 nan 8.190 nan 0.000 0.467 32 E N 4.795 125.051 120.200 0.094 0.000 2.130 32 E HA 0.285 4.635 4.350 -0.000 0.000 0.284 32 E C 0.558 177.236 176.600 0.130 0.000 1.018 32 E CA -0.066 56.413 56.400 0.132 0.000 0.817 32 E CB 0.650 30.429 29.700 0.132 0.000 1.078 32 E HN 0.494 nan 8.360 nan 0.000 0.396 33 R N 4.085 124.672 120.500 0.146 0.000 2.507 33 R HA 0.289 4.629 4.340 -0.000 0.000 0.298 33 R C -0.228 176.160 176.300 0.146 0.000 0.999 33 R CA -0.126 56.053 56.100 0.132 0.000 1.082 33 R CB 0.247 30.622 30.300 0.124 0.000 1.246 33 R HN 0.387 nan 8.270 nan 0.000 0.553 34 L N 1.856 123.199 121.223 0.200 0.000 2.316 34 L HA 0.443 4.783 4.340 -0.000 0.000 0.280 34 L C -0.813 176.223 176.870 0.277 0.000 1.006 34 L CA -0.965 54.019 54.840 0.241 0.000 0.836 34 L CB 1.606 43.812 42.059 0.246 0.000 1.221 34 L HN -0.068 nan 8.230 nan 0.000 0.418 35 I N 5.643 126.321 120.570 0.180 0.000 2.307 35 I HA 0.342 4.512 4.170 -0.000 0.000 0.289 35 I C -2.242 173.948 176.117 0.121 0.000 1.021 35 I CA -1.910 59.461 61.300 0.119 0.000 1.224 35 I CB 1.180 39.222 38.000 0.071 0.000 1.376 35 I HN 0.271 nan 8.210 nan 0.000 0.470 36 P HA 0.279 nan 4.420 nan 0.000 0.286 36 P C -0.909 176.409 177.300 0.030 0.000 1.269 36 P CA -0.367 62.785 63.100 0.087 0.000 0.787 36 P CB 1.095 32.826 31.700 0.052 0.000 0.920 37 V N 3.930 123.863 119.914 0.031 0.000 2.350 37 V HA 0.619 4.739 4.120 -0.000 0.000 0.285 37 V C 0.960 177.050 176.094 -0.007 0.000 1.014 37 V CA 0.455 62.757 62.300 0.003 0.000 0.831 37 V CB 0.295 32.121 31.823 0.006 0.000 1.000 37 V HN 0.995 nan 8.190 nan 0.000 0.433 38 G N 5.534 114.323 108.800 -0.019 0.000 2.527 38 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.268 38 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.268 38 G C -0.054 174.841 174.900 -0.007 0.000 1.175 38 G CA 0.538 45.625 45.100 -0.021 0.000 0.962 38 G HN 1.194 nan 8.290 nan 0.000 0.560 39 D N -0.785 119.613 120.400 -0.003 0.000 2.822 39 D HA 0.235 4.875 4.640 -0.000 0.000 0.327 39 D C 0.472 176.782 176.300 0.017 0.000 1.577 39 D CA 0.496 54.505 54.000 0.015 0.000 0.785 39 D CB -1.276 39.531 40.800 0.011 0.000 1.199 39 D HN 0.908 nan 8.370 nan 0.000 0.443 40 N N -1.407 117.296 118.700 0.005 0.000 2.082 40 N HA 0.086 4.826 4.740 -0.000 0.000 0.228 40 N C -0.627 174.882 175.510 -0.002 0.000 1.341 40 N CA -0.407 52.640 53.050 -0.005 0.000 0.873 40 N CB 1.006 39.470 38.487 -0.038 0.000 1.137 40 N HN -0.105 nan 8.380 nan 0.000 0.505 41 T N 0.818 115.379 114.554 0.013 0.000 2.912 41 T HA 0.488 4.838 4.350 -0.000 0.000 0.299 41 T C -1.305 173.439 174.700 0.073 0.000 1.052 41 T CA -0.479 61.638 62.100 0.027 0.000 0.996 41 T CB 2.943 71.802 68.868 -0.015 0.000 1.070 41 T HN -0.096 nan 8.240 nan 0.000 0.465 42 V N 2.717 122.694 119.914 0.104 0.000 2.569 42 V HA 0.454 4.574 4.120 -0.000 0.000 0.301 42 V C -0.658 175.517 176.094 0.135 0.000 1.044 42 V CA -0.774 61.608 62.300 0.137 0.000 0.874 42 V CB 2.076 33.994 31.823 0.158 0.000 1.002 42 V HN 0.757 nan 8.190 nan 0.000 0.424 43 V N 3.824 123.816 119.914 0.129 0.000 2.350 43 V HA 0.681 4.801 4.120 -0.000 0.000 0.276 43 V C 0.799 176.963 176.094 0.118 0.000 1.028 43 V CA -0.262 62.111 62.300 0.121 0.000 0.860 43 V CB 1.624 33.505 31.823 0.095 0.000 0.990 43 V HN 0.943 nan 8.190 nan 0.000 0.453 44 G N 5.563 114.431 108.800 0.113 0.000 2.335 44 G HA2 0.710 4.670 3.960 -0.000 0.000 0.314 44 G HA3 0.710 4.670 3.960 -0.000 0.000 0.314 44 G C -0.741 174.210 174.900 0.085 0.000 1.129 44 G CA -0.393 44.770 45.100 0.105 0.000 0.912 44 G HN 0.614 nan 8.290 nan 0.000 0.443 45 I N 1.809 122.430 120.570 0.085 0.000 2.474 45 I HA 0.483 4.653 4.170 -0.000 0.000 0.294 45 I C 0.226 176.396 176.117 0.088 0.000 1.005 45 I CA -0.734 60.607 61.300 0.069 0.000 1.113 45 I CB 2.400 40.438 38.000 0.064 0.000 1.289 45 I HN 0.577 nan 8.210 nan 0.000 0.436 46 S N 3.279 119.030 115.700 0.085 0.000 2.634 46 S HA 1.007 5.477 4.470 -0.000 0.000 0.296 46 S C -0.155 174.524 174.600 0.131 0.000 1.104 46 S CA -0.134 58.136 58.200 0.116 0.000 0.920 46 S CB 2.281 65.558 63.200 0.129 0.000 1.111 46 S HN 1.327 nan 8.310 nan 0.000 0.493 47 G N 1.000 109.900 108.800 0.167 0.000 2.416 47 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.203 47 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.203 47 G C -0.938 174.081 174.900 0.198 0.000 1.227 47 G CA -0.209 45.025 45.100 0.223 0.000 1.041 47 G HN 1.105 nan 8.290 nan 0.000 0.546 48 D N 0.517 121.053 120.400 0.228 0.000 2.487 48 D HA 0.282 4.922 4.640 -0.000 0.000 0.243 48 D C 1.964 178.346 176.300 0.138 0.000 1.154 48 D CA -0.145 53.948 54.000 0.156 0.000 0.876 48 D CB 0.273 41.167 40.800 0.156 0.000 1.161 48 D HN 0.356 nan 8.370 nan 0.000 0.478 49 I N 2.757 123.403 120.570 0.126 0.000 2.439 49 I HA -0.186 3.984 4.170 -0.000 0.000 0.251 49 I C 2.343 178.513 176.117 0.089 0.000 1.139 49 I CA 0.877 62.242 61.300 0.110 0.000 1.438 49 I CB -1.428 36.642 38.000 0.117 0.000 1.085 49 I HN 0.531 nan 8.210 nan 0.000 0.427 50 S N 0.522 116.273 115.700 0.086 0.000 2.383 50 S HA -0.168 4.302 4.470 -0.000 0.000 0.227 50 S C 1.594 176.252 174.600 0.096 0.000 1.026 50 S CA 1.174 59.417 58.200 0.072 0.000 0.981 50 S CB -0.299 62.935 63.200 0.057 0.000 0.818 50 S HN 0.323 nan 8.310 nan 0.000 0.472 51 D N 1.153 121.617 120.400 0.106 0.000 2.149 51 D HA 0.004 4.644 4.640 -0.000 0.000 0.201 51 D C 1.862 178.253 176.300 0.150 0.000 0.972 51 D CA 1.075 55.152 54.000 0.130 0.000 0.835 51 D CB -0.387 40.492 40.800 0.131 0.000 0.966 51 D HN 0.482 nan 8.370 nan 0.000 0.476 52 M N 0.380 120.050 119.600 0.117 0.000 2.086 52 M HA -0.226 4.254 4.480 -0.000 0.000 0.261 52 M C 1.876 178.226 176.300 0.082 0.000 1.067 52 M CA 1.524 56.880 55.300 0.094 0.000 1.116 52 M CB 0.002 32.654 32.600 0.088 0.000 1.348 52 M HN -0.090 nan 8.290 nan 0.000 0.407 53 Q N -1.210 118.638 119.800 0.081 0.000 2.135 53 Q HA -0.276 4.064 4.340 -0.000 0.000 0.204 53 Q C 1.931 177.973 176.000 0.069 0.000 0.981 53 Q CA 2.033 57.871 55.803 0.058 0.000 0.856 53 Q CB -0.504 28.261 28.738 0.044 0.000 0.902 53 Q HN 0.713 nan 8.270 nan 0.000 0.425 54 H N 0.635 119.718 119.070 0.022 0.000 2.357 54 H HA -0.042 4.514 4.556 -0.000 0.000 0.301 54 H C 1.722 177.064 175.328 0.024 0.000 1.082 54 H CA 1.521 57.582 56.048 0.021 0.000 1.342 54 H CB -0.041 29.734 29.762 0.022 0.000 1.389 54 H HN 0.145 nan 8.280 nan 0.000 0.511 55 I N 0.159 120.711 120.570 -0.029 0.000 2.493 55 I HA -0.158 4.012 4.170 -0.000 0.000 0.254 55 I C 2.422 178.505 176.117 -0.058 0.000 1.160 55 I CA 1.164 62.424 61.300 -0.068 0.000 1.445 55 I CB -0.235 37.774 38.000 0.016 0.000 1.086 55 I HN 0.455 nan 8.210 nan 0.000 0.433 56 E N 1.091 121.272 120.200 -0.032 0.000 2.047 56 E HA -0.245 4.105 4.350 -0.000 0.000 0.191 56 E C 2.359 178.931 176.600 -0.046 0.000 0.987 56 E CA 0.876 57.264 56.400 -0.020 0.000 0.799 56 E CB 0.051 29.750 29.700 -0.002 0.000 0.752 56 E HN 0.291 nan 8.360 nan 0.000 0.449 57 R N 0.436 120.890 120.500 -0.077 0.000 2.096 57 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 57 R C 2.417 178.659 176.300 -0.097 0.000 1.127 57 R CA 0.819 56.870 56.100 -0.082 0.000 0.968 57 R CB -0.131 30.119 30.300 -0.083 0.000 0.861 57 R HN 0.216 nan 8.270 nan 0.000 0.440 58 L N 0.522 121.659 121.223 -0.143 0.000 2.046 58 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 58 L C 2.385 179.260 176.870 0.010 0.000 1.077 58 L CA 1.250 56.052 54.840 -0.062 0.000 0.747 58 L CB -0.378 41.650 42.059 -0.051 0.000 0.896 58 L HN 0.295 nan 8.230 nan 0.000 0.432 59 L N -0.470 120.758 121.223 0.009 0.000 2.056 59 L HA -0.221 4.119 4.340 -0.000 0.000 0.207 59 L C 2.630 179.474 176.870 -0.043 0.000 1.078 59 L CA 1.377 56.221 54.840 0.007 0.000 0.749 59 L CB -0.463 41.607 42.059 0.018 0.000 0.901 59 L HN 0.206 nan 8.230 nan 0.000 0.433 60 K N -0.146 120.225 120.400 -0.049 0.000 2.097 60 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 60 K C 1.659 178.206 176.600 -0.089 0.000 1.049 60 K CA 1.423 57.672 56.287 -0.064 0.000 0.933 60 K CB -0.174 32.293 32.500 -0.055 0.000 0.717 60 K HN 0.282 nan 8.250 nan 0.000 0.442 61 D N 1.203 121.550 120.400 -0.088 0.000 2.144 61 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 61 D C 1.855 178.057 176.300 -0.163 0.000 0.978 61 D CA 0.655 54.589 54.000 -0.110 0.000 0.833 61 D CB -0.190 40.564 40.800 -0.077 0.000 0.961 61 D HN 0.085 nan 8.370 nan 0.000 0.470 62 L N 0.564 121.682 121.223 -0.175 0.000 2.042 62 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 62 L C 2.267 179.018 176.870 -0.199 0.000 1.076 62 L CA 0.960 55.655 54.840 -0.242 0.000 0.749 62 L CB -0.081 41.813 42.059 -0.276 0.000 0.893 62 L HN -0.043 nan 8.230 nan 0.000 0.432 63 V N -0.663 119.158 119.914 -0.155 0.000 2.261 63 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 63 V C 2.517 178.491 176.094 -0.200 0.000 1.047 63 V CA 2.361 64.576 62.300 -0.141 0.000 1.015 63 V CB -0.811 30.950 31.823 -0.102 0.000 0.642 63 V HN 0.497 nan 8.190 nan 0.000 0.446 64 T N -0.573 113.839 114.554 -0.236 0.000 2.665 64 T HA -0.275 4.075 4.350 -0.000 0.000 0.268 64 T C 1.905 176.198 174.700 -0.677 0.000 1.035 64 T CA 2.042 63.922 62.100 -0.367 0.000 1.151 64 T CB -0.234 68.449 68.868 -0.308 0.000 0.862 64 T HN 0.499 nan 8.240 nan 0.000 0.438 65 E N 1.173 121.040 120.200 -0.556 0.000 2.031 65 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 65 E C 2.095 178.493 176.600 -0.337 0.000 0.994 65 E CA 1.203 57.280 56.400 -0.538 0.000 0.800 65 E CB -0.355 29.199 29.700 -0.244 0.000 0.752 65 E HN 0.400 nan 8.360 nan 0.000 0.447 66 N N -0.432 118.131 118.700 -0.229 0.000 2.272 66 N HA -0.173 4.567 4.740 -0.000 0.000 0.185 66 N C 1.362 176.813 175.510 -0.097 0.000 1.014 66 N CA 1.435 54.408 53.050 -0.128 0.000 0.870 66 N CB -0.210 38.218 38.487 -0.098 0.000 0.975 66 N HN 0.236 nan 8.380 nan 0.000 0.433 67 A N -0.783 121.941 122.820 -0.160 0.000 2.014 67 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 67 A C 0.718 178.323 177.584 0.035 0.000 1.163 67 A CA 0.463 52.450 52.037 -0.083 0.000 0.652 67 A CB -0.796 18.136 19.000 -0.114 0.000 0.808 67 A HN 0.400 nan 8.150 nan 0.000 0.449 68 Y N 0.978 121.262 120.300 -0.027 0.000 2.711 68 Y HA 0.008 4.558 4.550 0.000 0.000 0.359 68 Y C 1.018 176.905 175.900 -0.023 0.000 1.199 68 Y CA -0.640 57.446 58.100 -0.025 0.000 1.275 68 Y CB -1.863 36.580 38.460 -0.028 0.000 1.235 68 Y HN 0.271 nan 8.280 nan 0.000 0.472 69 L N -0.874 120.356 121.223 0.011 0.000 4.571 69 L HA -0.333 4.007 4.340 -0.000 0.000 0.547 69 L C 1.123 177.999 176.870 0.010 0.000 0.909 69 L CA 0.557 55.403 54.840 0.011 0.000 0.901 69 L CB -1.559 40.508 42.059 0.013 0.000 1.881 69 L HN 0.404 nan 8.230 nan 0.000 0.984 70 A N -0.262 122.562 122.820 0.007 0.000 2.569 70 A HA 0.375 4.695 4.320 -0.000 0.000 0.288 70 A C 0.982 178.564 177.584 -0.003 0.000 1.326 70 A CA 1.171 53.208 52.037 -0.000 0.000 0.978 70 A CB -0.135 18.860 19.000 -0.008 0.000 1.054 70 A HN 0.678 nan 8.150 nan 0.000 0.558 71 A N 2.398 125.249 122.820 0.053 0.000 1.869 71 A HA 0.654 4.974 4.320 -0.000 0.000 0.147 71 A C 1.270 178.892 177.584 0.062 0.000 1.424 71 A CA 0.898 52.954 52.037 0.031 0.000 1.956 71 A CB -1.102 17.897 19.000 -0.002 0.000 1.927 71 A HN 2.355 nan 8.150 nan 0.000 1.065 75 E N 2.266 122.218 120.200 -0.414 0.000 2.222 75 E HA 0.366 4.716 4.350 -0.000 0.000 0.272 75 E C -1.963 174.331 176.600 -0.510 0.000 0.982 75 E CA -1.777 54.230 56.400 -0.655 0.000 0.842 75 E CB 2.083 30.991 29.700 -1.319 0.000 1.144 75 E HN 0.226 nan 8.360 nan 0.000 0.397 76 P HA -0.197 nan 4.420 nan 0.000 0.215 76 P C 1.449 178.235 177.300 -0.856 0.000 1.157 76 P CA 2.040 64.790 63.100 -0.584 0.000 0.868 76 P CB 0.166 31.500 31.700 -0.610 0.000 0.788 77 S N -1.896 113.199 115.700 -1.009 0.000 2.387 77 S HA -0.265 4.205 4.470 -0.000 0.000 0.230 77 S C 1.880 176.464 174.600 -0.028 0.000 1.035 77 S CA 1.439 59.283 58.200 -0.594 0.000 1.014 77 S CB -1.870 61.217 63.200 -0.188 0.000 0.836 77 S HN 0.038 nan 8.310 nan 0.000 0.466 78 Y N 1.949 122.178 120.300 -0.118 0.000 2.114 78 Y HA 0.103 4.653 4.550 0.000 0.000 0.284 78 Y C 2.472 178.383 175.900 0.018 0.000 1.143 78 Y CA -0.184 57.900 58.100 -0.028 0.000 1.135 78 Y CB -1.268 37.160 38.460 -0.053 0.000 0.980 78 Y HN 0.255 nan 8.280 nan 0.000 0.499 79 I N -1.045 119.606 120.570 0.134 0.000 2.208 79 I HA -0.352 3.818 4.170 -0.000 0.000 0.245 79 I C 2.377 178.591 176.117 0.163 0.000 1.097 79 I CA 1.759 63.134 61.300 0.126 0.000 1.363 79 I CB -0.574 37.451 38.000 0.042 0.000 1.051 79 I HN 0.092 nan 8.210 nan 0.000 0.413 80 F N 2.013 121.964 119.950 0.001 0.000 2.075 80 F HA -0.250 4.277 4.527 -0.000 0.000 0.297 80 F C 2.493 178.361 175.800 0.112 0.000 1.113 80 F CA 1.984 60.037 58.000 0.088 0.000 1.218 80 F CB -0.224 38.912 39.000 0.226 0.000 0.984 80 F HN -0.068 nan 8.300 nan 0.000 0.472 81 E N -0.426 119.954 120.200 0.301 0.000 2.097 81 E HA -0.304 4.046 4.350 -0.000 0.000 0.196 81 E C 2.040 178.667 176.600 0.046 0.000 1.000 81 E CA 1.873 58.386 56.400 0.188 0.000 0.804 81 E CB -0.827 29.021 29.700 0.247 0.000 0.740 81 E HN 0.630 nan 8.360 nan 0.000 0.454 82 Y N 0.519 120.801 120.300 -0.029 0.000 2.114 82 Y HA -0.173 4.377 4.550 -0.000 0.000 0.284 82 Y C 1.888 177.727 175.900 -0.103 0.000 1.143 82 Y CA 1.838 59.909 58.100 -0.048 0.000 1.135 82 Y CB -0.527 37.916 38.460 -0.028 0.000 0.980 82 Y HN 0.041 nan 8.280 nan 0.000 0.499 83 L N -0.141 120.888 121.223 -0.322 0.000 2.042 83 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 83 L C 2.799 179.407 176.870 -0.438 0.000 1.076 83 L CA 1.275 55.849 54.840 -0.442 0.000 0.749 83 L CB -1.139 40.737 42.059 -0.304 0.000 0.893 83 L HN 0.376 nan 8.230 nan 0.000 0.432 84 A N -0.360 122.147 122.820 -0.521 0.000 1.908 84 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 84 A C 2.361 179.821 177.584 -0.207 0.000 1.181 84 A CA 2.401 54.176 52.037 -0.437 0.000 0.627 84 A CB -0.930 17.766 19.000 -0.507 0.000 0.818 84 A HN 0.390 nan 8.150 nan 0.000 0.445 85 T N -0.181 114.269 114.554 -0.174 0.000 2.622 85 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 85 T C 1.915 176.556 174.700 -0.099 0.000 1.047 85 T CA 1.809 63.863 62.100 -0.077 0.000 1.159 85 T CB -0.627 68.215 68.868 -0.044 0.000 0.863 85 T HN 0.156 nan 8.240 nan 0.000 0.422 86 V N 1.976 121.740 119.914 -0.249 0.000 2.282 86 V HA -0.244 3.876 4.120 -0.000 0.000 0.249 86 V C 2.660 178.668 176.094 -0.142 0.000 1.057 86 V CA 1.627 63.789 62.300 -0.231 0.000 1.032 86 V CB -0.653 30.932 31.823 -0.397 0.000 0.645 86 V HN 0.436 nan 8.190 nan 0.000 0.447 87 M N -1.136 118.370 119.600 -0.157 0.000 2.080 87 M HA -0.227 4.253 4.480 -0.000 0.000 0.260 87 M C 2.239 178.513 176.300 -0.043 0.000 1.068 87 M CA 2.059 57.293 55.300 -0.111 0.000 1.109 87 M CB -1.322 31.191 32.600 -0.145 0.000 1.342 87 M HN 0.505 nan 8.290 nan 0.000 0.405 88 Y N 1.074 121.298 120.300 -0.126 0.000 2.242 88 Y HA -0.241 4.309 4.550 -0.000 0.000 0.291 88 Y C 2.509 178.368 175.900 -0.068 0.000 1.137 88 Y CA 1.658 59.706 58.100 -0.086 0.000 1.181 88 Y CB -0.060 38.360 38.460 -0.067 0.000 0.989 88 Y HN 0.339 nan 8.280 nan 0.000 0.527 89 Q N -0.384 119.377 119.800 -0.066 0.000 2.084 89 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 89 Q C 2.277 178.185 176.000 -0.153 0.000 0.978 89 Q CA 1.236 56.967 55.803 -0.120 0.000 0.844 89 Q CB -0.121 28.592 28.738 -0.042 0.000 0.898 89 Q HN 0.337 nan 8.270 nan 0.000 0.426 90 R N 1.140 121.568 120.500 -0.119 0.000 2.081 90 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 90 R C 1.032 177.255 176.300 -0.129 0.000 1.131 90 R CA 0.880 56.919 56.100 -0.102 0.000 0.960 90 R CB -0.615 29.640 30.300 -0.075 0.000 0.856 90 R HN 0.227 nan 8.270 nan 0.000 0.436 91 R N 1.615 122.010 120.500 -0.175 0.000 2.606 91 R HA 0.051 4.391 4.340 -0.000 0.000 0.276 91 R C 0.188 176.356 176.300 -0.221 0.000 1.416 91 R CA 0.400 56.389 56.100 -0.185 0.000 1.064 91 R CB -0.102 30.084 30.300 -0.190 0.000 1.117 91 R HN -0.124 nan 8.270 nan 0.000 0.543 92 M N 2.565 122.125 119.600 -0.068 0.000 2.859 92 M HA 0.149 4.629 4.480 -0.000 0.000 0.297 92 M C -0.274 176.021 176.300 -0.009 0.000 1.268 92 M CA 0.197 55.475 55.300 -0.036 0.000 1.003 92 M CB -0.829 31.758 32.600 -0.021 0.000 1.308 92 M HN 0.799 nan 8.290 nan 0.000 0.502 93 N N 1.734 120.423 118.700 -0.018 0.000 2.716 93 N HA 0.206 4.946 4.740 -0.000 0.000 0.245 93 N C -2.944 172.566 175.510 -0.000 0.000 1.495 93 N CA -0.933 52.121 53.050 0.008 0.000 0.759 93 N CB 2.001 40.483 38.487 -0.009 0.000 1.261 93 N HN -0.021 nan 8.380 nan 0.000 0.515 94 P HA 0.126 nan 4.420 nan 0.000 0.274 94 P C -0.447 176.880 177.300 0.044 0.000 1.237 94 P CA -0.308 62.778 63.100 -0.024 0.000 0.793 94 P CB 1.663 33.287 31.700 -0.126 0.000 0.977 95 L N 2.154 123.377 121.223 0.000 0.000 2.268 95 L HA 0.227 4.567 4.340 -0.000 0.000 0.289 95 L C 0.924 177.833 176.870 0.066 0.000 1.064 95 L CA -0.525 54.346 54.840 0.052 0.000 0.824 95 L CB 0.235 42.308 42.059 0.022 0.000 1.202 95 L HN 0.474 nan 8.230 nan 0.000 0.433 96 W N 5.817 127.113 121.300 -0.007 0.000 1.282 96 W HA 0.059 4.719 4.660 -0.000 0.000 0.527 96 W C -0.535 175.990 176.519 0.011 0.000 0.616 96 W CA 0.020 57.368 57.345 0.005 0.000 2.357 96 W CB -0.175 29.293 29.460 0.013 0.000 1.453 96 W HN 0.644 nan 8.180 nan 0.000 0.188 97 N N 1.161 119.869 118.700 0.014 0.000 2.525 97 N HA 0.644 5.384 4.740 -0.000 0.000 0.270 97 N C -1.334 174.123 175.510 -0.089 0.000 1.321 97 N CA -0.766 52.294 53.050 0.017 0.000 0.797 97 N CB 1.577 40.075 38.487 0.018 0.000 1.529 97 N HN 0.007 nan 8.380 nan 0.000 0.491 98 A N 0.890 123.669 122.820 -0.068 0.000 2.319 98 A HA 0.772 5.092 4.320 -0.000 0.000 0.310 98 A C -1.006 176.458 177.584 -0.200 0.000 1.152 98 A CA -0.440 51.483 52.037 -0.190 0.000 0.783 98 A CB 0.123 19.131 19.000 0.013 0.000 1.184 98 A HN 0.618 nan 8.150 nan 0.000 0.474 99 I N 2.396 122.736 120.570 -0.383 0.000 2.569 99 I HA 0.499 4.669 4.170 -0.000 0.000 0.296 99 I C -0.804 175.228 176.117 -0.143 0.000 1.028 99 I CA -0.545 60.638 61.300 -0.195 0.000 1.082 99 I CB 2.194 40.101 38.000 -0.155 0.000 1.264 99 I HN 0.490 nan 8.210 nan 0.000 0.429 100 I N 5.629 126.222 120.570 0.040 0.000 2.439 100 I HA 0.325 4.495 4.170 -0.000 0.000 0.285 100 I C -0.755 175.476 176.117 0.190 0.000 1.021 100 I CA -0.806 60.582 61.300 0.145 0.000 1.091 100 I CB 2.120 40.219 38.000 0.165 0.000 1.242 100 I HN 0.160 nan 8.210 nan 0.000 0.439 101 V N 5.859 125.953 119.914 0.301 0.000 2.364 101 V HA 0.649 4.769 4.120 -0.000 0.000 0.272 101 V C 0.352 176.659 176.094 0.356 0.000 1.036 101 V CA -0.294 62.220 62.300 0.356 0.000 0.880 101 V CB 1.256 33.424 31.823 0.576 0.000 0.991 101 V HN 0.807 nan 8.190 nan 0.000 0.460 102 A N 4.015 126.987 122.820 0.254 0.000 2.355 102 A HA 1.031 5.351 4.320 -0.000 0.000 0.317 102 A C 0.142 177.840 177.584 0.189 0.000 1.094 102 A CA 0.105 52.274 52.037 0.220 0.000 0.764 102 A CB 1.865 20.950 19.000 0.142 0.000 1.230 102 A HN 1.278 nan 8.150 nan 0.000 0.448 103 G N -0.809 108.104 108.800 0.189 0.000 2.340 103 G HA2 0.534 4.494 3.960 -0.000 0.000 0.299 103 G HA3 0.534 4.494 3.960 -0.000 0.000 0.299 103 G C -1.941 173.006 174.900 0.079 0.000 1.291 103 G CA -0.206 44.955 45.100 0.102 0.000 0.841 103 G HN 1.217 nan 8.290 nan 0.000 0.500 104 V N 1.549 121.475 119.914 0.019 0.000 2.444 104 V HA 0.347 4.467 4.120 -0.000 0.000 0.294 104 V C 0.721 176.793 176.094 -0.036 0.000 1.022 104 V CA -0.617 61.680 62.300 -0.004 0.000 0.850 104 V CB 1.439 33.251 31.823 -0.019 0.000 0.992 104 V HN 0.756 nan 8.190 nan 0.000 0.426 105 Q N 3.718 123.501 119.800 -0.030 0.000 1.941 105 Q HA -0.072 4.269 4.340 -0.000 0.000 0.201 105 Q C 2.168 178.128 176.000 -0.067 0.000 0.982 105 Q CA 1.908 57.666 55.803 -0.074 0.000 0.839 105 Q CB -0.504 28.211 28.738 -0.038 0.000 0.904 105 Q HN 0.970 nan 8.270 nan 0.000 0.427 106 G N 1.342 110.128 108.800 -0.023 0.000 2.559 106 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.216 106 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.216 106 G C 0.050 174.931 174.900 -0.031 0.000 1.126 106 G CA 0.158 45.243 45.100 -0.026 0.000 0.778 106 G HN 0.215 nan 8.290 nan 0.000 0.543 107 D N 0.542 120.929 120.400 -0.022 0.000 2.423 107 D HA 0.283 4.923 4.640 -0.000 0.000 0.238 107 D C 0.435 176.728 176.300 -0.013 0.000 1.142 107 D CA 0.320 54.309 54.000 -0.019 0.000 0.884 107 D CB 0.686 41.486 40.800 -0.000 0.000 1.199 107 D HN 0.184 nan 8.370 nan 0.000 0.438 108 Q N 0.735 120.513 119.800 -0.036 0.000 2.261 108 Q HA 0.435 4.775 4.340 -0.000 0.000 0.252 108 Q C -0.773 175.240 176.000 0.021 0.000 0.915 108 Q CA -0.293 55.490 55.803 -0.034 0.000 0.915 108 Q CB 0.960 29.635 28.738 -0.104 0.000 1.204 108 Q HN 0.380 nan 8.270 nan 0.000 0.421 109 F N 3.097 122.997 119.950 -0.084 0.000 2.482 109 F HA 0.657 5.184 4.527 -0.000 0.000 0.331 109 F C -1.601 174.155 175.800 -0.074 0.000 1.115 109 F CA -1.236 56.711 58.000 -0.087 0.000 0.955 109 F CB 0.974 39.923 39.000 -0.086 0.000 1.136 109 F HN 0.459 nan 8.300 nan 0.000 0.452 110 L N 7.045 127.879 121.223 -0.648 0.000 2.676 110 L HA 0.529 4.869 4.340 -0.000 0.000 0.262 110 L C -1.403 175.117 176.870 -0.584 0.000 0.965 110 L CA -0.153 54.465 54.840 -0.370 0.000 0.920 110 L CB 1.339 43.302 42.059 -0.160 0.000 1.260 110 L HN 0.785 nan 8.230 nan 0.000 0.422 111 R N 2.793 122.990 120.500 -0.506 0.000 2.740 111 R HA 0.524 4.864 4.340 -0.000 0.000 0.273 111 R C -2.013 174.294 176.300 0.011 0.000 0.998 111 R CA -0.703 55.096 56.100 -0.502 0.000 0.900 111 R CB 2.023 31.544 30.300 -1.299 0.000 1.223 111 R HN 0.595 nan 8.270 nan 0.000 0.466 112 Y N 2.525 122.769 120.300 -0.093 0.000 2.509 112 Y HA 0.730 5.280 4.550 -0.000 0.000 0.341 112 Y C -1.588 174.322 175.900 0.017 0.000 1.038 112 Y CA -0.761 57.316 58.100 -0.039 0.000 1.089 112 Y CB 2.019 40.294 38.460 -0.309 0.000 1.241 112 Y HN 0.348 nan 8.280 nan 0.000 0.468 113 V N 5.516 125.117 119.914 -0.522 0.000 2.969 113 V HA 0.492 4.612 4.120 -0.000 0.000 0.304 113 V C -1.854 173.810 176.094 -0.717 0.000 1.192 113 V CA -0.442 61.597 62.300 -0.435 0.000 0.962 113 V CB 1.936 33.557 31.823 -0.336 0.000 1.045 113 V HN 1.072 nan 8.190 nan 0.000 0.428 114 N N 4.286 122.740 118.700 -0.410 0.000 2.966 114 N HA 0.423 5.163 4.740 -0.000 0.000 0.314 114 N C 0.920 176.315 175.510 -0.192 0.000 1.397 114 N CA -0.349 52.516 53.050 -0.308 0.000 0.776 114 N CB 0.819 39.233 38.487 -0.122 0.000 1.576 114 N HN 0.780 nan 8.380 nan 0.000 0.592 115 L N -2.263 118.829 121.223 -0.218 0.000 2.351 115 L HA 0.027 4.367 4.340 -0.000 0.000 0.220 115 L C 0.730 177.478 176.870 -0.203 0.000 1.127 115 L CA 1.460 56.143 54.840 -0.261 0.000 0.786 115 L CB -0.508 41.250 42.059 -0.502 0.000 0.914 115 L HN 0.453 nan 8.230 nan 0.000 0.443 116 L N 0.357 121.503 121.223 -0.129 0.000 2.529 116 L HA 0.279 4.619 4.340 -0.000 0.000 0.223 116 L C 1.644 178.557 176.870 0.072 0.000 1.113 116 L CA 0.583 55.394 54.840 -0.048 0.000 0.861 116 L CB -0.163 41.889 42.059 -0.011 0.000 1.012 116 L HN 0.627 nan 8.230 nan 0.000 0.461 117 G N 0.148 108.977 108.800 0.049 0.000 2.157 117 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.239 117 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.239 117 G C 0.266 175.212 174.900 0.077 0.000 0.982 117 G CA 0.017 45.190 45.100 0.123 0.000 0.650 117 G HN 0.077 nan 8.290 nan 0.000 0.527 118 V N 1.854 121.820 119.914 0.088 0.000 2.715 118 V HA 0.603 4.723 4.120 -0.000 0.000 0.299 118 V C 0.988 177.148 176.094 0.110 0.000 1.054 118 V CA 0.948 63.324 62.300 0.126 0.000 1.077 118 V CB 1.252 33.197 31.823 0.203 0.000 0.972 118 V HN 0.994 nan 8.190 nan 0.000 0.484 119 T N 2.184 116.809 114.554 0.118 0.000 2.903 119 T HA 0.854 5.204 4.350 -0.000 0.000 0.299 119 T C -1.132 173.622 174.700 0.089 0.000 1.093 119 T CA -0.694 61.456 62.100 0.084 0.000 1.002 119 T CB 2.179 71.215 68.868 0.280 0.000 1.127 119 T HN 0.943 nan 8.240 nan 0.000 0.488 120 Y N -2.167 118.223 120.300 0.150 0.000 2.687 120 Y HA 0.757 5.307 4.550 -0.000 0.000 0.338 120 Y C -1.099 174.756 175.900 -0.075 0.000 1.189 120 Y CA -1.298 56.799 58.100 -0.005 0.000 1.097 120 Y CB 0.532 38.961 38.460 -0.052 0.000 1.342 120 Y HN 0.774 nan 8.280 nan 0.000 0.461 121 S N 0.782 116.547 115.700 0.108 0.000 2.599 121 S HA 0.893 5.363 4.470 -0.000 0.000 0.294 121 S C -1.131 173.465 174.600 -0.007 0.000 1.094 121 S CA -0.501 57.680 58.200 -0.033 0.000 0.931 121 S CB 1.908 64.995 63.200 -0.189 0.000 1.093 121 S HN 0.918 nan 8.310 nan 0.000 0.488 122 S N 0.286 115.962 115.700 -0.040 0.000 2.597 122 S HA 0.443 4.913 4.470 -0.000 0.000 0.274 122 S C -2.610 171.962 174.600 -0.048 0.000 1.132 122 S CA -0.909 57.264 58.200 -0.045 0.000 0.835 122 S CB 0.865 64.040 63.200 -0.042 0.000 1.092 122 S HN 0.314 nan 8.310 nan 0.000 0.457 123 P HA 0.023 nan 4.420 nan 0.000 0.221 123 P C 0.243 177.535 177.300 -0.013 0.000 1.145 123 P CA 1.355 64.436 63.100 -0.032 0.000 0.795 123 P CB -0.033 31.652 31.700 -0.024 0.000 0.775 124 T N -3.189 111.359 114.554 -0.010 0.000 2.912 124 T HA 0.681 5.031 4.350 -0.000 0.000 0.299 124 T C -1.035 173.673 174.700 0.014 0.000 1.052 124 T CA -0.847 61.257 62.100 0.007 0.000 0.996 124 T CB 1.332 70.203 68.868 0.005 0.000 1.070 124 T HN -0.217 nan 8.240 nan 0.000 0.465 125 L N 1.597 122.845 121.223 0.041 0.000 2.455 125 L HA 0.845 5.185 4.340 -0.000 0.000 0.264 125 L C -0.598 176.326 176.870 0.090 0.000 0.968 125 L CA -1.149 53.736 54.840 0.075 0.000 0.827 125 L CB 2.159 44.292 42.059 0.123 0.000 1.317 125 L HN 1.106 nan 8.230 nan 0.000 0.407 126 A N 1.039 123.910 122.820 0.084 0.000 2.515 126 A HA 0.841 5.161 4.320 -0.000 0.000 0.298 126 A C -0.478 177.180 177.584 0.123 0.000 1.059 126 A CA -0.475 51.618 52.037 0.094 0.000 0.698 126 A CB 2.050 21.079 19.000 0.049 0.000 1.289 126 A HN 0.632 nan 8.150 nan 0.000 0.404 127 T N -0.695 113.963 114.554 0.172 0.000 2.944 127 T HA 0.711 5.061 4.350 -0.000 0.000 0.284 127 T C 1.088 175.867 174.700 0.133 0.000 1.010 127 T CA 0.582 62.813 62.100 0.217 0.000 1.025 127 T CB 1.118 70.139 68.868 0.254 0.000 1.079 127 T HN 2.619 nan 8.240 nan 0.000 0.516 128 G N 1.347 110.215 108.800 0.113 0.000 2.672 128 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.324 128 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.324 128 G C 0.535 175.457 174.900 0.036 0.000 1.286 128 G CA 0.887 46.044 45.100 0.094 0.000 1.004 128 G HN 0.790 nan 8.290 nan 0.000 0.548 129 F N 2.482 122.494 119.950 0.103 0.000 2.120 129 F HA -0.000 4.527 4.527 -0.000 0.000 0.300 129 F C 2.990 178.838 175.800 0.081 0.000 1.095 129 F CA 2.753 60.841 58.000 0.147 0.000 1.249 129 F CB -0.694 38.382 39.000 0.127 0.000 0.995 129 F HN 0.498 nan 8.300 nan 0.000 0.480 130 G N -0.943 108.004 108.800 0.244 0.000 2.462 130 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 130 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 130 G C 1.836 176.762 174.900 0.044 0.000 1.121 130 G CA 0.734 45.918 45.100 0.139 0.000 0.758 130 G HN 0.514 nan 8.290 nan 0.000 0.559 131 A N 0.354 123.133 122.820 -0.069 0.000 1.972 131 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 131 A C 2.042 179.501 177.584 -0.208 0.000 1.169 131 A CA 1.812 53.733 52.037 -0.193 0.000 0.635 131 A CB -0.514 18.281 19.000 -0.341 0.000 0.810 131 A HN 0.569 nan 8.150 nan 0.000 0.446 132 H N -1.875 117.192 119.070 -0.004 0.000 2.431 132 H HA 0.225 4.781 4.556 -0.000 0.000 0.295 132 H C 2.002 177.350 175.328 0.034 0.000 1.038 132 H CA 1.402 57.438 56.048 -0.020 0.000 1.360 132 H CB 0.059 29.763 29.762 -0.096 0.000 1.433 132 H HN 0.400 nan 8.280 nan 0.000 0.536 133 M N -0.754 118.970 119.600 0.206 0.000 2.730 133 M HA 0.236 4.716 4.480 -0.000 0.000 0.258 133 M C 2.384 178.744 176.300 0.099 0.000 1.279 133 M CA 0.596 55.994 55.300 0.162 0.000 1.183 133 M CB 0.476 33.207 32.600 0.219 0.000 1.291 133 M HN 0.266 nan 8.290 nan 0.000 0.518 134 A N 1.245 124.117 122.820 0.088 0.000 1.873 134 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 134 A C 1.850 179.451 177.584 0.029 0.000 1.186 134 A CA 1.621 53.687 52.037 0.048 0.000 0.616 134 A CB -0.773 18.252 19.000 0.042 0.000 0.823 134 A HN 0.408 nan 8.150 nan 0.000 0.442 135 N N 0.229 118.941 118.700 0.020 0.000 2.061 135 N HA -0.132 4.608 4.740 -0.000 0.000 0.193 135 N C -0.719 174.793 175.510 0.004 0.000 1.030 135 N CA 1.997 55.048 53.050 0.001 0.000 0.856 135 N CB -1.672 36.800 38.487 -0.024 0.000 1.023 135 N HN 0.290 nan 8.380 nan 0.000 0.424 136 P HA -0.090 nan 4.420 nan 0.000 0.217 136 P C 1.575 178.881 177.300 0.010 0.000 1.148 136 P CA 0.924 64.031 63.100 0.011 0.000 0.828 136 P CB 0.033 31.748 31.700 0.024 0.000 0.783 137 L N -1.787 119.445 121.223 0.015 0.000 2.049 137 L HA -0.074 4.266 4.340 -0.000 0.000 0.203 137 L C 2.436 179.311 176.870 0.007 0.000 1.074 137 L CA 1.121 55.968 54.840 0.012 0.000 0.749 137 L CB -1.090 40.977 42.059 0.015 0.000 0.907 137 L HN -0.084 nan 8.230 nan 0.000 0.439 138 L N -0.325 120.903 121.223 0.008 0.000 2.127 138 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 138 L C 2.703 179.576 176.870 0.006 0.000 1.089 138 L CA 1.260 56.105 54.840 0.009 0.000 0.757 138 L CB -0.595 41.472 42.059 0.012 0.000 0.899 138 L HN 0.245 nan 8.230 nan 0.000 0.434 139 R N 0.110 120.610 120.500 0.000 0.000 2.189 139 R HA -0.135 4.205 4.340 -0.000 0.000 0.223 139 R C 2.168 178.466 176.300 -0.004 0.000 1.092 139 R CA 0.797 56.894 56.100 -0.006 0.000 0.989 139 R CB -0.086 30.206 30.300 -0.013 0.000 0.876 139 R HN 0.235 nan 8.270 nan 0.000 0.457 140 K N 0.034 120.434 120.400 -0.001 0.000 2.288 140 K HA -0.003 4.317 4.320 -0.000 0.000 0.201 140 K C 0.460 177.060 176.600 0.001 0.000 1.048 140 K CA 0.425 56.711 56.287 -0.001 0.000 0.956 140 K CB 0.353 32.853 32.500 -0.000 0.000 0.746 140 K HN -0.076 nan 8.250 nan 0.000 0.461 145 K N 0.830 121.247 120.400 0.029 0.000 2.400 145 K HA 0.190 4.510 4.320 -0.000 0.000 0.194 145 K C 0.096 176.720 176.600 0.040 0.000 1.033 145 K CA 0.730 57.035 56.287 0.028 0.000 1.021 145 K CB 0.336 32.847 32.500 0.018 0.000 0.808 145 K HN 0.177 nan 8.250 nan 0.000 0.505 146 T N 2.057 116.647 114.554 0.061 0.000 2.767 146 T HA 0.151 4.501 4.350 -0.000 0.000 0.288 146 T C 0.193 174.962 174.700 0.116 0.000 0.963 146 T CA -0.659 61.487 62.100 0.077 0.000 1.019 146 T CB 1.533 70.457 68.868 0.093 0.000 0.923 146 T HN 0.194 nan 8.240 nan 0.000 0.468 147 T N -0.734 113.853 114.554 0.056 0.000 2.927 147 T HA 0.371 4.721 4.350 -0.000 0.000 0.281 147 T C 1.688 176.304 174.700 -0.139 0.000 0.998 147 T CA -0.929 61.187 62.100 0.026 0.000 1.019 147 T CB 0.835 69.701 68.868 -0.002 0.000 1.061 147 T HN 0.210 nan 8.240 nan 0.000 0.518 148 V N 1.099 120.807 119.914 -0.344 0.000 2.453 148 V HA -0.209 3.911 4.120 -0.000 0.000 0.252 148 V C 2.749 178.638 176.094 -0.342 0.000 1.068 148 V CA 1.716 63.588 62.300 -0.714 0.000 1.070 148 V CB -1.512 29.954 31.823 -0.595 0.000 0.664 148 V HN 0.781 nan 8.190 nan 0.000 0.461 149 Q N 0.377 120.068 119.800 -0.183 0.000 2.020 149 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 149 Q C 2.343 178.292 176.000 -0.086 0.000 0.982 149 Q CA 1.976 57.715 55.803 -0.107 0.000 0.838 149 Q CB -0.936 27.764 28.738 -0.063 0.000 0.899 149 Q HN 0.505 nan 8.270 nan 0.000 0.423 150 V N 0.840 120.712 119.914 -0.069 0.000 2.255 150 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 150 V C 2.156 178.222 176.094 -0.046 0.000 1.051 150 V CA 1.926 64.201 62.300 -0.041 0.000 1.018 150 V CB -1.244 30.568 31.823 -0.019 0.000 0.641 150 V HN 0.469 nan 8.190 nan 0.000 0.445 151 A N -0.401 122.376 122.820 -0.071 0.000 1.851 151 A HA -0.323 3.997 4.320 -0.000 0.000 0.216 151 A C 2.286 179.832 177.584 -0.063 0.000 1.195 151 A CA 2.223 54.227 52.037 -0.055 0.000 0.622 151 A CB -0.742 18.216 19.000 -0.069 0.000 0.831 151 A HN 0.632 nan 8.150 nan 0.000 0.444 152 E N -0.512 119.619 120.200 -0.115 0.000 2.171 152 E HA -0.269 4.081 4.350 -0.000 0.000 0.197 152 E C 1.979 178.562 176.600 -0.028 0.000 0.997 152 E CA 1.473 57.831 56.400 -0.070 0.000 0.810 152 E CB -0.113 29.533 29.700 -0.089 0.000 0.738 152 E HN 0.781 nan 8.360 nan 0.000 0.467 153 E N -0.344 119.837 120.200 -0.033 0.000 2.046 153 E HA -0.170 4.180 4.350 -0.000 0.000 0.190 153 E C 1.972 178.566 176.600 -0.011 0.000 0.982 153 E CA 0.860 57.251 56.400 -0.015 0.000 0.800 153 E CB -0.136 29.554 29.700 -0.016 0.000 0.756 153 E HN 0.334 nan 8.360 nan 0.000 0.449 154 A N 1.662 124.474 122.820 -0.013 0.000 1.873 154 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 154 A C 2.135 179.709 177.584 -0.016 0.000 1.193 154 A CA 1.511 53.543 52.037 -0.009 0.000 0.629 154 A CB -0.689 18.310 19.000 -0.002 0.000 0.826 154 A HN 0.324 nan 8.150 nan 0.000 0.447 155 I N -0.002 120.560 120.570 -0.014 0.000 2.151 155 I HA -0.217 3.953 4.170 -0.000 0.000 0.243 155 I C 2.539 178.618 176.117 -0.064 0.000 1.080 155 I CA 1.444 62.729 61.300 -0.025 0.000 1.339 155 I CB -1.407 36.593 38.000 0.000 0.000 1.039 155 I HN 0.158 nan 8.210 nan 0.000 0.409 156 V N 1.434 121.332 119.914 -0.027 0.000 2.490 156 V HA -0.262 3.858 4.120 -0.000 0.000 0.250 156 V C 2.367 178.410 176.094 -0.085 0.000 1.061 156 V CA 1.980 64.262 62.300 -0.031 0.000 1.064 156 V CB -0.942 30.923 31.823 0.070 0.000 0.670 156 V HN 0.546 nan 8.190 nan 0.000 0.461 157 N N 0.545 119.214 118.700 -0.052 0.000 2.216 157 N HA -0.141 4.599 4.740 -0.000 0.000 0.183 157 N C 1.888 177.356 175.510 -0.071 0.000 1.017 157 N CA 1.432 54.454 53.050 -0.048 0.000 0.861 157 N CB 0.067 38.544 38.487 -0.015 0.000 0.986 157 N HN 0.445 nan 8.380 nan 0.000 0.428 158 A N 1.662 124.439 122.820 -0.072 0.000 1.877 158 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 158 A C 2.248 179.759 177.584 -0.123 0.000 1.186 158 A CA 1.196 53.194 52.037 -0.064 0.000 0.620 158 A CB -0.451 18.521 19.000 -0.046 0.000 0.822 158 A HN 0.277 nan 8.150 nan 0.000 0.443 159 M N -0.744 118.713 119.600 -0.238 0.000 2.202 159 M HA -0.143 4.337 4.480 -0.000 0.000 0.262 159 M C 2.135 178.267 176.300 -0.280 0.000 1.063 159 M CA 1.774 56.844 55.300 -0.384 0.000 1.097 159 M CB -1.250 30.805 32.600 -0.908 0.000 1.382 159 M HN 0.601 nan 8.290 nan 0.000 0.413 160 R N 0.085 120.440 120.500 -0.243 0.000 2.057 160 R HA -0.081 4.259 4.340 -0.000 0.000 0.229 160 R C 2.124 178.227 176.300 -0.329 0.000 1.136 160 R CA 1.294 57.224 56.100 -0.284 0.000 0.952 160 R CB -0.138 29.997 30.300 -0.275 0.000 0.848 160 R HN 0.171 nan 8.270 nan 0.000 0.430 161 V N 1.806 121.639 119.914 -0.135 0.000 2.282 161 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 161 V C 2.409 178.528 176.094 0.041 0.000 1.057 161 V CA 1.893 64.224 62.300 0.052 0.000 1.032 161 V CB -0.474 31.399 31.823 0.083 0.000 0.645 161 V HN 0.366 nan 8.190 nan 0.000 0.447 162 L N -1.408 119.809 121.223 -0.010 0.000 2.083 162 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 162 L C 2.506 179.358 176.870 -0.030 0.000 1.083 162 L CA 1.908 56.734 54.840 -0.023 0.000 0.752 162 L CB -0.739 41.307 42.059 -0.022 0.000 0.899 162 L HN 0.398 nan 8.230 nan 0.000 0.433 163 Y N -0.410 119.800 120.300 -0.151 0.000 2.352 163 Y HA -0.263 4.287 4.550 -0.000 0.000 0.292 163 Y C 2.337 178.240 175.900 0.005 0.000 1.136 163 Y CA 1.194 59.228 58.100 -0.109 0.000 1.227 163 Y CB -0.242 38.121 38.460 -0.160 0.000 0.991 163 Y HN 0.060 nan 8.280 nan 0.000 0.545 164 Y N -0.024 120.232 120.300 -0.073 0.000 2.220 164 Y HA -0.065 4.485 4.550 -0.000 0.000 0.291 164 Y C 2.052 177.869 175.900 -0.138 0.000 1.129 164 Y CA 1.382 59.404 58.100 -0.130 0.000 1.161 164 Y CB -0.167 38.231 38.460 -0.102 0.000 0.997 164 Y HN -0.012 nan 8.280 nan 0.000 0.522 165 R N -0.426 120.096 120.500 0.038 0.000 2.437 165 R HA 0.134 4.474 4.340 -0.000 0.000 0.257 165 R C -0.489 175.646 176.300 -0.276 0.000 0.927 165 R CA 0.095 56.165 56.100 -0.051 0.000 1.078 165 R CB -0.169 30.152 30.300 0.036 0.000 1.161 165 R HN 0.148 nan 8.270 nan 0.000 0.529 166 D N 0.716 120.862 120.400 -0.423 0.000 2.317 166 D HA 0.295 4.935 4.640 -0.000 0.000 0.234 166 D C 0.638 176.734 176.300 -0.340 0.000 1.112 166 D CA -0.317 53.240 54.000 -0.737 0.000 0.840 166 D CB 1.641 41.988 40.800 -0.754 0.000 1.078 166 D HN 0.063 nan 8.370 nan 0.000 0.486 167 A N 4.907 127.583 122.820 -0.240 0.000 2.209 167 A HA -0.046 4.274 4.320 -0.000 0.000 0.212 167 A C 1.430 178.984 177.584 -0.049 0.000 1.158 167 A CA 0.605 52.584 52.037 -0.097 0.000 0.742 167 A CB 0.008 18.987 19.000 -0.034 0.000 0.790 167 A HN 0.428 nan 8.150 nan 0.000 0.472 168 R N 0.382 120.850 120.500 -0.053 0.000 2.586 168 R HA 0.150 4.490 4.340 -0.000 0.000 0.336 168 R C -0.025 176.300 176.300 0.040 0.000 1.060 168 R CA 0.524 56.635 56.100 0.020 0.000 1.079 168 R CB -0.232 30.106 30.300 0.064 0.000 1.317 168 R HN 0.563 nan 8.270 nan 0.000 0.568 169 S N -0.984 114.731 115.700 0.026 0.000 2.651 169 S HA 0.558 5.028 4.470 -0.000 0.000 0.291 169 S C 0.095 174.829 174.600 0.223 0.000 1.141 169 S CA -0.574 57.690 58.200 0.107 0.000 1.027 169 S CB 2.572 65.828 63.200 0.094 0.000 1.043 169 S HN 0.032 nan 8.310 nan 0.000 0.530 170 S N -0.485 115.358 115.700 0.239 0.000 2.621 170 S HA 0.454 4.924 4.470 -0.000 0.000 0.302 170 S C 0.754 175.415 174.600 0.102 0.000 1.093 170 S CA -0.912 57.425 58.200 0.227 0.000 1.017 170 S CB 1.536 64.823 63.200 0.146 0.000 1.077 170 S HN 0.855 nan 8.310 nan 0.000 0.517 171 R N 1.449 121.867 120.500 -0.137 0.000 2.200 171 R HA 0.168 4.508 4.340 -0.000 0.000 0.208 171 R C -0.423 175.808 176.300 -0.115 0.000 1.033 171 R CA 0.530 56.282 56.100 -0.581 0.000 1.000 171 R CB -0.127 29.814 30.300 -0.599 0.000 0.906 171 R HN 0.614 nan 8.270 nan 0.000 0.462 172 N N 0.171 118.879 118.700 0.015 0.000 2.479 172 N HA 0.272 5.012 4.740 -0.000 0.000 0.285 172 N C -1.123 174.504 175.510 0.196 0.000 1.075 172 N CA -0.375 52.711 53.050 0.060 0.000 0.967 172 N CB 1.141 39.636 38.487 0.013 0.000 1.137 172 N HN 0.095 nan 8.380 nan 0.000 0.472 173 F N -1.873 118.053 119.950 -0.040 0.000 2.711 173 F HA 0.745 5.272 4.527 -0.000 0.000 0.313 173 F C -0.908 174.874 175.800 -0.030 0.000 1.141 173 F CA -1.074 56.912 58.000 -0.023 0.000 0.941 173 F CB 1.105 40.084 39.000 -0.034 0.000 1.349 173 F HN 0.165 nan 8.300 nan 0.000 0.464 174 S N 1.540 117.296 115.700 0.094 0.000 2.532 174 S HA 0.795 5.265 4.470 -0.000 0.000 0.301 174 S C -1.397 173.184 174.600 -0.033 0.000 1.083 174 S CA -0.732 57.408 58.200 -0.101 0.000 1.025 174 S CB 1.772 64.933 63.200 -0.064 0.000 1.056 174 S HN 0.809 nan 8.310 nan 0.000 0.494 175 L N 2.020 123.111 121.223 -0.219 0.000 2.422 175 L HA 0.896 5.236 4.340 -0.000 0.000 0.264 175 L C -1.195 175.476 176.870 -0.332 0.000 0.984 175 L CA -0.453 54.313 54.840 -0.124 0.000 0.819 175 L CB 1.593 43.677 42.059 0.042 0.000 1.330 175 L HN 0.785 nan 8.230 nan 0.000 0.410 176 A N 5.413 128.088 122.820 -0.242 0.000 2.414 176 A HA 0.821 5.141 4.320 -0.000 0.000 0.306 176 A C -1.317 176.253 177.584 -0.024 0.000 1.054 176 A CA -0.524 51.385 52.037 -0.213 0.000 0.724 176 A CB 1.415 20.262 19.000 -0.255 0.000 1.267 176 A HN 0.633 nan 8.150 nan 0.000 0.418 177 I N 1.800 122.388 120.570 0.030 0.000 2.465 177 I HA 0.415 4.585 4.170 -0.000 0.000 0.291 177 I C -1.273 174.923 176.117 0.131 0.000 1.014 177 I CA -0.548 60.815 61.300 0.106 0.000 1.093 177 I CB 1.979 40.031 38.000 0.087 0.000 1.267 177 I HN 0.446 nan 8.210 nan 0.000 0.431 178 I N 5.252 125.916 120.570 0.156 0.000 2.437 178 I HA 0.266 4.436 4.170 -0.000 0.000 0.279 178 I C -0.345 175.836 176.117 0.106 0.000 1.028 178 I CA -0.060 61.307 61.300 0.111 0.000 1.142 178 I CB 1.072 39.121 38.000 0.080 0.000 1.266 178 I HN 0.491 nan 8.210 nan 0.000 0.461 179 D N 5.448 125.919 120.400 0.118 0.000 2.192 179 D HA 0.181 4.821 4.640 -0.000 0.000 0.246 179 D C 0.844 177.169 176.300 0.042 0.000 1.042 179 D CA -0.481 53.585 54.000 0.110 0.000 0.847 179 D CB 1.805 42.721 40.800 0.193 0.000 1.186 179 D HN 0.613 nan 8.370 nan 0.000 0.461 180 K N 1.964 122.365 120.400 0.002 0.000 2.574 180 K HA -0.011 4.309 4.320 -0.000 0.000 0.193 180 K C 0.115 176.723 176.600 0.014 0.000 1.035 180 K CA 0.440 56.725 56.287 -0.004 0.000 0.982 180 K CB 0.190 32.675 32.500 -0.025 0.000 0.795 180 K HN 0.179 nan 8.250 nan 0.000 0.491 184 L N 1.736 123.000 121.223 0.069 0.000 2.280 184 L HA 0.690 5.030 4.340 -0.000 0.000 0.287 184 L C -0.635 176.300 176.870 0.109 0.000 1.023 184 L CA -0.402 54.495 54.840 0.095 0.000 0.819 184 L CB 1.501 43.621 42.059 0.102 0.000 1.212 184 L HN 0.480 nan 8.230 nan 0.000 0.420 185 T N 5.100 119.720 114.554 0.110 0.000 2.756 185 T HA 0.336 4.686 4.350 -0.000 0.000 0.290 185 T C -0.824 173.956 174.700 0.135 0.000 0.985 185 T CA -0.061 62.102 62.100 0.104 0.000 0.955 185 T CB 0.657 69.561 68.868 0.060 0.000 0.930 185 T HN 0.334 nan 8.240 nan 0.000 0.451 186 F N 4.237 124.196 119.950 0.015 0.000 2.347 186 F HA 0.432 4.959 4.527 -0.000 0.000 0.366 186 F C 0.012 175.809 175.800 -0.006 0.000 1.107 186 F CA -1.136 56.872 58.000 0.012 0.000 1.058 186 F CB 0.680 39.688 39.000 0.012 0.000 1.236 186 F HN 0.302 nan 8.300 nan 0.000 0.456 187 K N 6.357 126.694 120.400 -0.105 0.000 2.253 187 K HA 0.352 4.672 4.320 -0.000 0.000 0.277 187 K C -0.470 176.069 176.600 -0.102 0.000 1.053 187 K CA -0.622 55.628 56.287 -0.062 0.000 0.892 187 K CB 1.573 34.001 32.500 -0.119 0.000 1.102 187 K HN 0.551 nan 8.250 nan 0.000 0.469 188 K N 1.432 121.860 120.400 0.046 0.000 2.185 188 K HA 0.229 4.549 4.320 -0.000 0.000 0.240 188 K C -0.153 176.401 176.600 -0.077 0.000 0.983 188 K CA -0.754 55.559 56.287 0.044 0.000 0.873 188 K CB 1.021 33.621 32.500 0.166 0.000 1.118 188 K HN 0.538 nan 8.250 nan 0.000 0.441 189 N N 0.011 118.651 118.700 -0.099 0.000 2.725 189 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 189 N C -0.993 174.375 175.510 -0.237 0.000 1.103 189 N CA 0.094 53.065 53.050 -0.132 0.000 0.707 189 N CB -1.026 37.421 38.487 -0.067 0.000 1.043 189 N HN 0.205 nan 8.380 nan 0.000 0.553 190 L N 0.447 121.395 121.223 -0.459 0.000 2.476 190 L HA 0.338 4.678 4.340 -0.000 0.000 0.255 190 L C 0.776 177.336 176.870 -0.517 0.000 1.218 190 L CA 0.782 55.248 54.840 -0.623 0.000 0.819 190 L CB 0.408 41.742 42.059 -1.209 0.000 1.119 190 L HN 0.195 nan 8.230 nan 0.000 0.485 191 Q N -0.556 119.078 119.800 -0.276 0.000 2.377 191 Q HA 0.407 4.747 4.340 -0.000 0.000 0.279 191 Q C -1.515 174.551 176.000 0.110 0.000 1.049 191 Q CA -0.870 54.904 55.803 -0.049 0.000 0.825 191 Q CB 2.700 31.399 28.738 -0.065 0.000 1.401 191 Q HN 0.274 nan 8.270 nan 0.000 0.404 192 V N 3.288 123.243 119.914 0.068 0.000 2.485 192 V HA 0.047 4.167 4.120 -0.000 0.000 0.287 192 V C 0.186 176.279 176.094 -0.001 0.000 1.022 192 V CA 0.578 62.875 62.300 -0.005 0.000 1.067 192 V CB 0.329 32.002 31.823 -0.250 0.000 0.967 192 V HN 0.588 nan 8.190 nan 0.000 0.479 193 E N 3.472 123.692 120.200 0.034 0.000 2.339 193 E HA 0.425 4.775 4.350 -0.000 0.000 0.262 193 E C -0.018 176.621 176.600 0.064 0.000 0.934 193 E CA -0.970 55.460 56.400 0.050 0.000 0.802 193 E CB 1.071 30.797 29.700 0.043 0.000 1.275 193 E HN 0.661 nan 8.360 nan 0.000 0.427 194 N N 0.419 119.171 118.700 0.086 0.000 2.738 194 N HA -0.184 4.556 4.740 -0.000 0.000 0.249 194 N C -0.442 175.149 175.510 0.136 0.000 1.047 194 N CA 0.734 53.843 53.050 0.099 0.000 0.707 194 N CB -1.301 37.228 38.487 0.070 0.000 0.937 194 N HN 0.441 nan 8.380 nan 0.000 0.545 195 M N 0.406 120.126 119.600 0.199 0.000 2.288 195 M HA 0.223 4.703 4.480 -0.000 0.000 0.334 195 M C 0.751 177.197 176.300 0.243 0.000 1.150 195 M CA 0.093 55.561 55.300 0.280 0.000 1.118 195 M CB 1.253 34.109 32.600 0.428 0.000 1.501 195 M HN -0.134 nan 8.290 nan 0.000 0.462 196 K N 1.421 121.909 120.400 0.146 0.000 2.281 196 K HA 0.210 4.530 4.320 -0.000 0.000 0.272 196 K C -0.750 175.800 176.600 -0.083 0.000 1.048 196 K CA 0.060 56.411 56.287 0.105 0.000 0.898 196 K CB 1.190 33.760 32.500 0.116 0.000 1.128 196 K HN 0.737 nan 8.250 nan 0.000 0.460 197 W N 0.590 121.938 121.300 0.081 0.000 2.520 197 W HA 0.022 4.682 4.660 -0.000 0.000 0.272 197 W C 1.373 177.677 176.519 -0.359 0.000 0.984 197 W CA -0.238 56.981 57.345 -0.209 0.000 1.314 197 W CB 0.532 29.938 29.460 -0.090 0.000 0.945 197 W HN 0.701 nan 8.180 nan 0.000 0.596 198 D N 1.312 121.773 120.400 0.101 0.000 2.133 198 D HA -0.293 4.347 4.640 -0.000 0.000 0.192 198 D C 1.950 178.247 176.300 -0.005 0.000 1.001 198 D CA 2.399 56.437 54.000 0.062 0.000 0.844 198 D CB -0.252 40.621 40.800 0.122 0.000 0.944 198 D HN 0.165 nan 8.370 nan 0.000 0.447 199 F N -0.204 119.782 119.950 0.060 0.000 2.373 199 F HA 0.025 4.552 4.527 -0.000 0.000 0.300 199 F C 2.021 177.852 175.800 0.051 0.000 1.080 199 F CA 0.651 58.670 58.000 0.032 0.000 1.417 199 F CB -1.122 37.873 39.000 -0.008 0.000 1.070 199 F HN -0.004 nan 8.300 nan 0.000 0.546 200 A N 2.116 124.555 122.820 -0.635 0.000 2.024 200 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 200 A C 2.413 179.940 177.584 -0.095 0.000 1.164 200 A CA 1.869 53.696 52.037 -0.350 0.000 0.643 200 A CB -0.842 17.996 19.000 -0.269 0.000 0.806 200 A HN 0.681 nan 8.150 nan 0.000 0.451 201 K N -0.843 119.523 120.400 -0.058 0.000 2.283 201 K HA -0.109 4.211 4.320 -0.000 0.000 0.202 201 K C 0.192 176.799 176.600 0.012 0.000 1.048 201 K CA 1.457 57.735 56.287 -0.014 0.000 0.948 201 K CB -0.197 32.301 32.500 -0.003 0.000 0.742 201 K HN 0.255 nan 8.250 nan 0.000 0.458 202 D N 0.967 121.390 120.400 0.038 0.000 2.340 202 D HA 0.129 4.769 4.640 -0.000 0.000 0.220 202 D C 0.254 176.586 176.300 0.053 0.000 1.039 202 D CA 0.337 54.368 54.000 0.052 0.000 0.866 202 D CB 0.255 41.103 40.800 0.079 0.000 0.913 202 D HN 0.280 nan 8.370 nan 0.000 0.523 203 I N 2.597 123.198 120.570 0.051 0.000 2.312 203 I HA 0.146 4.316 4.170 -0.000 0.000 0.290 203 I C 0.143 176.278 176.117 0.029 0.000 1.008 203 I CA -0.529 60.803 61.300 0.053 0.000 1.226 203 I CB 0.838 38.886 38.000 0.081 0.000 1.371 203 I HN -0.303 nan 8.210 nan 0.000 0.468 204 K N 5.088 125.497 120.400 0.016 0.000 2.426 204 K HA 0.771 5.091 4.320 -0.000 0.000 0.251 204 K C -0.006 176.575 176.600 -0.030 0.000 0.941 204 K CA -0.581 55.704 56.287 -0.004 0.000 0.808 204 K CB 2.187 34.677 32.500 -0.017 0.000 1.265 204 K HN 0.702 nan 8.250 nan 0.000 0.432 205 G N 1.766 110.535 108.800 -0.051 0.000 2.692 205 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.248 205 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.248 205 G C -0.303 174.558 174.900 -0.065 0.000 1.340 205 G CA 0.482 45.480 45.100 -0.170 0.000 0.896 205 G HN 0.967 nan 8.290 nan 0.000 0.570 206 Y N -1.797 118.510 120.300 0.012 0.000 2.719 206 Y HA 0.617 5.167 4.550 -0.000 0.000 0.251 206 Y C 1.346 177.252 175.900 0.011 0.000 1.159 206 Y CA 0.133 58.241 58.100 0.013 0.000 1.166 206 Y CB -0.009 38.458 38.460 0.011 0.000 1.219 206 Y HN 1.707 nan 8.280 nan 0.000 0.551 207 G N 0.552 109.318 108.800 -0.058 0.000 4.444 207 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.158 207 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.158 207 G C 1.008 175.866 174.900 -0.069 0.000 1.789 207 G CA 0.310 45.401 45.100 -0.015 0.000 0.886 207 G HN 0.352 nan 8.290 nan 0.000 0.284 208 T N -0.752 113.725 114.554 -0.130 0.000 3.039 208 T HA 0.280 4.630 4.350 -0.000 0.000 0.250 208 T C 1.150 175.777 174.700 -0.122 0.000 1.052 208 T CA 1.146 63.186 62.100 -0.100 0.000 1.125 208 T CB 0.120 68.944 68.868 -0.075 0.000 0.908 208 T HN 0.469 nan 8.240 nan 0.000 0.473 209 Q N 1.527 121.207 119.800 -0.200 0.000 2.283 209 Q HA 0.039 4.379 4.340 -0.000 0.000 0.301 209 Q C 0.668 176.608 176.000 -0.100 0.000 1.063 209 Q CA 0.475 56.181 55.803 -0.162 0.000 0.952 209 Q CB 0.573 29.176 28.738 -0.225 0.000 1.166 209 Q HN 0.423 nan 8.270 nan 0.000 0.381 210 K N 3.947 124.307 120.400 -0.068 0.000 2.276 210 K HA 0.156 4.476 4.320 -0.000 0.000 0.198 210 K C 0.862 177.441 176.600 -0.034 0.000 1.052 210 K CA 0.367 56.628 56.287 -0.044 0.000 0.984 210 K CB 0.223 32.704 32.500 -0.032 0.000 0.836 210 K HN 0.680 nan 8.250 nan 0.000 0.490 211 I N 0.000 120.549 120.570 -0.036 0.000 2.984 211 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 211 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 211 I CB 0.000 37.987 38.000 -0.021 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494