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 2rk3_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASKRALVILA KGAEEMETVI PVDVMRRAGI KVTVAGLAGK DPVQCSRDVV DATA SEQUENCE ICPDASLEDA KKEGPYDVVV LPGGNLGAQN LSESAAVKEI LKEQENRKGL DATA SEQUENCE IATICAGPTA LLAHEIGFGS KVTTHPLAKD KMMNGGHYTY SENRVEKDGL DATA SEQUENCE ILTSRGPGTS FEFALAIVEA LNGKEVAAQV KAPLVLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.580 177.584 -0.007 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 3 S N 1.856 117.552 115.700 -0.005 0.000 2.601 3 S HA 0.418 4.888 4.470 -0.000 0.000 0.271 3 S C 0.122 174.722 174.600 -0.001 0.000 1.305 3 S CA -0.620 57.579 58.200 -0.001 0.000 1.022 3 S CB 0.629 63.831 63.200 0.003 0.000 0.940 3 S HN 0.549 nan 8.310 nan 0.000 0.525 4 K N 2.251 122.653 120.400 0.004 0.000 2.295 4 K HA 0.311 4.631 4.320 -0.000 0.000 0.270 4 K C 0.035 176.652 176.600 0.028 0.000 1.011 4 K CA 0.006 56.299 56.287 0.010 0.000 0.953 4 K CB 0.488 32.992 32.500 0.007 0.000 0.956 4 K HN 0.552 nan 8.250 nan 0.000 0.477 5 R N 0.366 120.897 120.500 0.053 0.000 2.686 5 R HA 0.591 4.931 4.340 -0.000 0.000 0.286 5 R C -0.880 175.536 176.300 0.193 0.000 0.969 5 R CA -0.868 55.304 56.100 0.121 0.000 0.898 5 R CB 2.110 32.471 30.300 0.101 0.000 1.183 5 R HN 0.639 nan 8.270 nan 0.000 0.456 6 A N 2.671 125.598 122.820 0.178 0.000 2.355 6 A HA 0.565 4.885 4.320 -0.000 0.000 0.317 6 A C -1.432 176.099 177.584 -0.089 0.000 1.094 6 A CA -0.664 51.415 52.037 0.069 0.000 0.764 6 A CB 1.398 20.397 19.000 -0.001 0.000 1.230 6 A HN 0.525 nan 8.150 nan 0.000 0.448 7 L N 3.201 124.223 121.223 -0.334 0.000 2.287 7 L HA 0.666 5.006 4.340 -0.000 0.000 0.287 7 L C -1.051 175.666 176.870 -0.256 0.000 1.022 7 L CA -0.211 54.283 54.840 -0.577 0.000 0.814 7 L CB 1.567 43.018 42.059 -1.012 0.000 1.217 7 L HN 0.390 nan 8.230 nan 0.000 0.420 8 V N 6.962 126.771 119.914 -0.176 0.000 2.357 8 V HA 0.427 4.546 4.120 -0.000 0.000 0.284 8 V C 0.172 176.217 176.094 -0.082 0.000 1.018 8 V CA -0.448 61.799 62.300 -0.089 0.000 0.841 8 V CB 1.373 33.166 31.823 -0.051 0.000 0.991 8 V HN 0.585 nan 8.190 nan 0.000 0.437 9 I N 6.081 126.615 120.570 -0.060 0.000 2.304 9 I HA 0.327 4.497 4.170 -0.000 0.000 0.291 9 I C -0.543 175.559 176.117 -0.025 0.000 1.018 9 I CA -0.480 60.791 61.300 -0.047 0.000 1.260 9 I CB 1.363 39.339 38.000 -0.040 0.000 1.390 9 I HN 0.380 nan 8.210 nan 0.000 0.475 10 L N 7.751 128.960 121.223 -0.024 0.000 2.276 10 L HA 0.747 5.086 4.340 -0.000 0.000 0.286 10 L C -0.148 176.715 176.870 -0.012 0.000 1.024 10 L CA -0.089 54.741 54.840 -0.017 0.000 0.826 10 L CB 0.940 42.988 42.059 -0.018 0.000 1.211 10 L HN 0.668 nan 8.230 nan 0.000 0.422 11 A N 4.570 127.385 122.820 -0.009 0.000 2.354 11 A HA 0.541 4.861 4.320 -0.000 0.000 0.321 11 A C -0.495 177.084 177.584 -0.008 0.000 1.125 11 A CA -0.868 51.165 52.037 -0.005 0.000 0.799 11 A CB 0.766 19.766 19.000 -0.000 0.000 1.293 11 A HN 0.686 nan 8.150 nan 0.000 0.452 12 K N 0.221 120.617 120.400 -0.006 0.000 2.530 12 K HA 0.262 4.582 4.320 -0.000 0.000 0.280 12 K C 1.168 177.761 176.600 -0.011 0.000 1.004 12 K CA 1.619 57.901 56.287 -0.008 0.000 1.071 12 K CB -0.120 32.376 32.500 -0.006 0.000 0.876 12 K HN 1.820 nan 8.250 nan 0.000 0.487 13 G N 1.809 110.601 108.800 -0.014 0.000 2.179 13 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.260 13 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.260 13 G C 0.182 175.067 174.900 -0.024 0.000 0.977 13 G CA 0.123 45.211 45.100 -0.019 0.000 0.641 13 G HN 0.959 nan 8.290 nan 0.000 0.533 14 A N 0.011 122.818 122.820 -0.021 0.000 2.520 14 A HA 0.479 4.799 4.320 -0.000 0.000 0.235 14 A C 0.741 178.307 177.584 -0.031 0.000 1.065 14 A CA 0.327 52.348 52.037 -0.026 0.000 0.764 14 A CB 0.317 19.304 19.000 -0.020 0.000 1.002 14 A HN 0.328 nan 8.150 nan 0.000 0.502 15 E N 1.374 121.550 120.200 -0.039 0.000 2.220 15 E HA -0.002 4.348 4.350 -0.000 0.000 0.272 15 E C 1.165 177.744 176.600 -0.035 0.000 1.099 15 E CA -0.043 56.332 56.400 -0.041 0.000 0.907 15 E CB 0.514 30.182 29.700 -0.054 0.000 1.022 15 E HN 0.728 nan 8.360 nan 0.000 0.428 16 E N 4.971 125.154 120.200 -0.029 0.000 2.153 16 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 16 E C 1.452 178.033 176.600 -0.031 0.000 0.988 16 E CA 0.995 57.380 56.400 -0.025 0.000 0.811 16 E CB -0.236 29.453 29.700 -0.018 0.000 0.746 16 E HN 0.547 nan 8.360 nan 0.000 0.466 17 M N 0.793 120.372 119.600 -0.035 0.000 2.132 17 M HA -0.103 4.377 4.480 -0.000 0.000 0.263 17 M C 1.942 178.199 176.300 -0.072 0.000 1.065 17 M CA 1.654 56.924 55.300 -0.050 0.000 1.122 17 M CB -0.281 32.296 32.600 -0.039 0.000 1.365 17 M HN 0.049 nan 8.290 nan 0.000 0.411 18 E N -0.553 119.612 120.200 -0.059 0.000 2.418 18 E HA -0.078 4.272 4.350 -0.000 0.000 0.197 18 E C 1.651 178.240 176.600 -0.019 0.000 1.026 18 E CA 0.992 57.358 56.400 -0.056 0.000 0.862 18 E CB 0.008 29.660 29.700 -0.080 0.000 0.799 18 E HN 0.482 nan 8.360 nan 0.000 0.518 19 T N -0.083 114.457 114.554 -0.025 0.000 2.925 19 T HA -0.032 4.318 4.350 -0.000 0.000 0.245 19 T C 2.082 176.770 174.700 -0.021 0.000 1.025 19 T CA 0.463 62.556 62.100 -0.012 0.000 1.149 19 T CB -0.016 68.842 68.868 -0.016 0.000 0.866 19 T HN -0.036 nan 8.240 nan 0.000 0.437 20 V N 1.604 121.496 119.914 -0.036 0.000 2.453 20 V HA -0.053 4.067 4.120 -0.000 0.000 0.247 20 V C 2.378 178.430 176.094 -0.070 0.000 1.048 20 V CA 1.250 63.526 62.300 -0.041 0.000 1.049 20 V CB -0.648 31.156 31.823 -0.033 0.000 0.672 20 V HN 0.427 nan 8.190 nan 0.000 0.457 21 I N 0.149 120.641 120.570 -0.130 0.000 2.142 21 I HA -0.161 4.009 4.170 -0.000 0.000 0.240 21 I C -0.161 175.865 176.117 -0.151 0.000 1.078 21 I CA 1.804 62.952 61.300 -0.253 0.000 1.343 21 I CB -1.394 36.286 38.000 -0.534 0.000 1.046 21 I HN 0.355 nan 8.210 nan 0.000 0.405 22 P HA -0.100 nan 4.420 nan 0.000 0.216 22 P C 1.980 179.257 177.300 -0.037 0.000 1.153 22 P CA 1.089 64.170 63.100 -0.032 0.000 0.848 22 P CB 0.057 31.789 31.700 0.055 0.000 0.787 23 V N 0.683 120.581 119.914 -0.027 0.000 2.287 23 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 23 V C 2.308 178.393 176.094 -0.015 0.000 1.053 23 V CA 2.372 64.659 62.300 -0.021 0.000 1.027 23 V CB -1.187 30.626 31.823 -0.017 0.000 0.646 23 V HN 0.194 nan 8.190 nan 0.000 0.447 24 D N 0.135 120.526 120.400 -0.015 0.000 2.084 24 D HA -0.136 4.504 4.640 -0.000 0.000 0.194 24 D C 2.112 178.421 176.300 0.016 0.000 0.990 24 D CA 1.660 55.663 54.000 0.004 0.000 0.826 24 D CB -0.109 40.697 40.800 0.009 0.000 0.971 24 D HN 0.257 nan 8.370 nan 0.000 0.453 25 V N 0.964 120.885 119.914 0.013 0.000 2.343 25 V HA -0.238 3.881 4.120 -0.000 0.000 0.247 25 V C 2.774 178.874 176.094 0.010 0.000 1.051 25 V CA 1.549 63.870 62.300 0.035 0.000 1.036 25 V CB -0.452 31.402 31.823 0.051 0.000 0.654 25 V HN 0.272 nan 8.190 nan 0.000 0.451 26 M N -0.910 118.681 119.600 -0.014 0.000 2.175 26 M HA -0.163 4.317 4.480 -0.000 0.000 0.264 26 M C 2.453 178.750 176.300 -0.004 0.000 1.063 26 M CA 1.751 57.040 55.300 -0.020 0.000 1.119 26 M CB -0.440 32.139 32.600 -0.035 0.000 1.377 26 M HN 0.210 nan 8.290 nan 0.000 0.415 27 R N -0.191 120.310 120.500 0.002 0.000 2.096 27 R HA -0.090 4.249 4.340 -0.000 0.000 0.235 27 R C 2.196 178.503 176.300 0.012 0.000 1.127 27 R CA 1.186 57.290 56.100 0.008 0.000 0.968 27 R CB -0.268 30.038 30.300 0.009 0.000 0.861 27 R HN 0.375 nan 8.270 nan 0.000 0.440 28 R N 0.202 120.713 120.500 0.017 0.000 2.127 28 R HA -0.082 4.258 4.340 -0.000 0.000 0.238 28 R C 1.933 178.242 176.300 0.015 0.000 1.134 28 R CA 1.362 57.475 56.100 0.021 0.000 0.975 28 R CB -0.189 30.131 30.300 0.034 0.000 0.865 28 R HN 0.173 nan 8.270 nan 0.000 0.447 29 A N -0.033 122.794 122.820 0.011 0.000 2.238 29 A HA 0.208 4.528 4.320 -0.000 0.000 0.208 29 A C 1.373 178.959 177.584 0.004 0.000 1.177 29 A CA 0.690 52.730 52.037 0.006 0.000 0.804 29 A CB -0.168 18.832 19.000 -0.001 0.000 0.823 29 A HN 0.445 nan 8.150 nan 0.000 0.482 30 G N -0.748 108.055 108.800 0.006 0.000 2.143 30 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.248 30 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.248 30 G C 0.111 175.015 174.900 0.007 0.000 0.991 30 G CA 0.338 45.442 45.100 0.006 0.000 0.689 30 G HN 0.495 nan 8.290 nan 0.000 0.522 31 I N 0.437 121.010 120.570 0.006 0.000 2.529 31 I HA 0.218 4.388 4.170 -0.000 0.000 0.284 31 I C 0.951 177.080 176.117 0.018 0.000 1.082 31 I CA -0.252 61.054 61.300 0.010 0.000 1.406 31 I CB 1.169 39.171 38.000 0.003 0.000 1.405 31 I HN 0.035 nan 8.210 nan 0.000 0.548 32 K N 6.201 126.619 120.400 0.030 0.000 2.273 32 K HA 0.367 4.687 4.320 -0.000 0.000 0.287 32 K C -1.185 175.452 176.600 0.061 0.000 1.089 32 K CA -0.361 55.950 56.287 0.041 0.000 0.909 32 K CB 0.593 33.117 32.500 0.040 0.000 1.123 32 K HN 0.407 nan 8.250 nan 0.000 0.473 33 V N 3.910 123.849 119.914 0.041 0.000 2.427 33 V HA 0.228 4.347 4.120 -0.000 0.000 0.286 33 V C -0.115 175.995 176.094 0.027 0.000 1.034 33 V CA -0.675 61.641 62.300 0.028 0.000 0.893 33 V CB 1.715 33.540 31.823 0.002 0.000 0.982 33 V HN 0.749 nan 8.190 nan 0.000 0.452 34 T N 4.326 118.886 114.554 0.010 0.000 2.772 34 T HA 0.388 4.738 4.350 -0.000 0.000 0.288 34 T C -0.185 174.479 174.700 -0.061 0.000 0.994 34 T CA -0.312 61.783 62.100 -0.008 0.000 0.951 34 T CB 1.279 70.162 68.868 0.025 0.000 0.933 34 T HN 0.352 nan 8.240 nan 0.000 0.447 35 V N 3.584 123.477 119.914 -0.036 0.000 2.372 35 V HA 0.555 4.675 4.120 -0.000 0.000 0.261 35 V C 0.503 176.574 176.094 -0.039 0.000 1.055 35 V CA -0.658 61.618 62.300 -0.040 0.000 0.930 35 V CB 0.164 31.973 31.823 -0.023 0.000 1.031 35 V HN 1.025 nan 8.190 nan 0.000 0.479 36 A N 4.264 127.050 122.820 -0.056 0.000 2.288 36 A HA 0.761 5.081 4.320 -0.000 0.000 0.320 36 A C 0.542 178.106 177.584 -0.033 0.000 1.217 36 A CA -0.231 51.779 52.037 -0.046 0.000 0.840 36 A CB 1.055 20.011 19.000 -0.072 0.000 1.179 36 A HN 0.916 nan 8.150 nan 0.000 0.504 37 G N 1.374 110.162 108.800 -0.020 0.000 2.349 37 G HA2 0.409 4.369 3.960 -0.000 0.000 0.281 37 G HA3 0.409 4.369 3.960 -0.000 0.000 0.281 37 G C 0.725 175.618 174.900 -0.013 0.000 1.182 37 G CA -0.306 44.785 45.100 -0.015 0.000 0.899 37 G HN 0.885 nan 8.290 nan 0.000 0.455 38 L N 3.594 124.810 121.223 -0.011 0.000 2.021 38 L HA -0.149 4.191 4.340 -0.000 0.000 0.215 38 L C 2.722 179.590 176.870 -0.003 0.000 1.074 38 L CA 2.902 57.738 54.840 -0.007 0.000 0.760 38 L CB -0.236 41.822 42.059 -0.002 0.000 0.889 38 L HN 0.533 nan 8.230 nan 0.000 0.433 39 A N -1.804 121.014 122.820 -0.003 0.000 2.169 39 A HA 0.515 4.835 4.320 -0.000 0.000 0.212 39 A C 1.158 178.741 177.584 -0.001 0.000 1.153 39 A CA 0.786 52.823 52.037 -0.001 0.000 0.756 39 A CB -0.649 18.350 19.000 -0.001 0.000 0.813 39 A HN 0.729 nan 8.150 nan 0.000 0.471 40 G N -1.220 107.579 108.800 -0.002 0.000 2.320 40 G HA2 0.060 4.019 3.960 -0.000 0.000 0.274 40 G HA3 0.060 4.019 3.960 -0.000 0.000 0.274 40 G C 0.036 174.935 174.900 -0.001 0.000 1.324 40 G CA -0.135 44.965 45.100 -0.001 0.000 0.957 40 G HN 0.014 nan 8.290 nan 0.000 0.481 41 K N 0.061 120.461 120.400 -0.000 0.000 2.432 41 K HA 0.111 4.431 4.320 -0.000 0.000 0.196 41 K C 0.045 176.645 176.600 -0.001 0.000 1.038 41 K CA 0.404 56.691 56.287 0.000 0.000 0.986 41 K CB 0.026 32.527 32.500 0.002 0.000 0.782 41 K HN 0.383 nan 8.250 nan 0.000 0.485 42 D N 1.527 121.927 120.400 -0.001 0.000 2.358 42 D HA 0.136 4.776 4.640 -0.000 0.000 0.244 42 D C -2.369 173.930 176.300 -0.002 0.000 1.163 42 D CA -1.899 52.100 54.000 -0.001 0.000 0.945 42 D CB 0.407 41.206 40.800 -0.001 0.000 1.152 42 D HN -0.165 nan 8.370 nan 0.000 0.451 43 P HA 0.021 nan 4.420 nan 0.000 0.267 43 P C -0.670 176.628 177.300 -0.004 0.000 1.200 43 P CA -0.061 63.037 63.100 -0.003 0.000 0.772 43 P CB 0.570 32.269 31.700 -0.002 0.000 0.855 44 V N 3.184 123.095 119.914 -0.005 0.000 2.448 44 V HA 0.254 4.373 4.120 -0.000 0.000 0.295 44 V C 0.203 176.292 176.094 -0.007 0.000 1.025 44 V CA -0.497 61.799 62.300 -0.006 0.000 0.859 44 V CB 1.342 33.160 31.823 -0.008 0.000 0.988 44 V HN 0.471 nan 8.190 nan 0.000 0.431 45 Q N 3.353 123.149 119.800 -0.007 0.000 2.337 45 Q HA 0.285 4.625 4.340 -0.000 0.000 0.255 45 Q C -0.412 175.582 176.000 -0.010 0.000 0.997 45 Q CA -0.394 55.405 55.803 -0.008 0.000 0.925 45 Q CB 0.742 29.476 28.738 -0.007 0.000 1.212 45 Q HN 0.892 nan 8.270 nan 0.000 0.436 46 C N 1.512 120.805 119.300 -0.011 0.000 2.560 46 C HA 0.103 4.562 4.460 -0.000 0.000 0.334 46 C C 2.275 177.255 174.990 -0.016 0.000 1.404 46 C CA 0.075 59.084 59.018 -0.015 0.000 2.410 46 C CB 0.813 28.544 27.740 -0.015 0.000 2.268 46 C HN 1.069 nan 8.230 nan 0.000 0.673 47 S N 0.649 116.337 115.700 -0.021 0.000 2.383 47 S HA -0.151 4.319 4.470 -0.000 0.000 0.229 47 S C 1.204 175.791 174.600 -0.021 0.000 1.030 47 S CA 1.349 59.534 58.200 -0.024 0.000 1.002 47 S CB -0.264 62.916 63.200 -0.033 0.000 0.829 47 S HN 0.735 nan 8.310 nan 0.000 0.467 48 R N 0.897 121.387 120.500 -0.018 0.000 2.609 48 R HA 0.333 4.673 4.340 -0.000 0.000 0.326 48 R C -0.397 175.897 176.300 -0.010 0.000 1.090 48 R CA 0.272 56.364 56.100 -0.013 0.000 1.072 48 R CB -0.378 29.915 30.300 -0.012 0.000 1.330 48 R HN 0.224 nan 8.270 nan 0.000 0.572 49 D N -1.711 118.683 120.400 -0.010 0.000 3.046 49 D HA -0.156 4.484 4.640 -0.000 0.000 0.210 49 D C -0.522 175.774 176.300 -0.006 0.000 1.124 49 D CA 0.831 54.826 54.000 -0.008 0.000 0.986 49 D CB -1.226 39.570 40.800 -0.006 0.000 1.118 49 D HN 0.056 nan 8.370 nan 0.000 0.416 50 V N 0.918 120.828 119.914 -0.007 0.000 2.655 50 V HA 0.135 4.255 4.120 -0.000 0.000 0.300 50 V C 0.997 177.088 176.094 -0.006 0.000 1.044 50 V CA -0.078 62.218 62.300 -0.005 0.000 1.095 50 V CB 1.628 33.448 31.823 -0.006 0.000 0.952 50 V HN -0.037 nan 8.190 nan 0.000 0.485 51 V N 7.079 126.990 119.914 -0.004 0.000 2.347 51 V HA 0.473 4.592 4.120 -0.000 0.000 0.280 51 V C -0.056 176.035 176.094 -0.004 0.000 1.021 51 V CA -0.301 61.996 62.300 -0.004 0.000 0.847 51 V CB 1.358 33.179 31.823 -0.003 0.000 0.990 51 V HN 0.631 nan 8.190 nan 0.000 0.444 52 I N 4.208 124.775 120.570 -0.005 0.000 2.433 52 I HA 0.377 4.547 4.170 -0.000 0.000 0.292 52 I C -0.141 175.973 176.117 -0.005 0.000 1.001 52 I CA -0.346 60.950 61.300 -0.005 0.000 1.119 52 I CB 1.799 39.794 38.000 -0.008 0.000 1.289 52 I HN 0.600 nan 8.210 nan 0.000 0.438 53 C N 9.193 128.491 119.300 -0.003 0.000 2.303 53 C HA 0.512 4.972 4.460 -0.000 0.000 0.341 53 C C -1.809 173.179 174.990 -0.004 0.000 1.244 53 C CA -1.539 57.477 59.018 -0.003 0.000 1.765 53 C CB -0.050 27.690 27.740 -0.001 0.000 2.379 53 C HN 0.528 nan 8.230 nan 0.000 0.530 54 P HA 0.218 nan 4.420 nan 0.000 0.274 54 P C 0.220 177.518 177.300 -0.003 0.000 1.237 54 P CA 0.156 63.252 63.100 -0.007 0.000 0.793 54 P CB 0.798 32.492 31.700 -0.009 0.000 0.977 55 D N -0.242 120.156 120.400 -0.003 0.000 2.178 55 D HA 0.068 4.708 4.640 -0.000 0.000 0.202 55 D C 0.787 177.090 176.300 0.007 0.000 0.974 55 D CA 1.392 55.394 54.000 0.003 0.000 0.841 55 D CB 0.113 40.917 40.800 0.006 0.000 0.953 55 D HN 0.530 nan 8.370 nan 0.000 0.478 56 A N -0.254 122.568 122.820 0.004 0.000 2.610 56 A HA 0.502 4.822 4.320 -0.000 0.000 0.291 56 A C -0.415 177.169 177.584 0.001 0.000 1.086 56 A CA -0.516 51.526 52.037 0.008 0.000 0.677 56 A CB 1.010 20.021 19.000 0.018 0.000 1.278 56 A HN 0.024 nan 8.150 nan 0.000 0.414 57 S N -0.055 115.648 115.700 0.004 0.000 2.593 57 S HA 0.336 4.806 4.470 -0.000 0.000 0.269 57 S C 1.042 175.642 174.600 -0.000 0.000 1.334 57 S CA 0.093 58.294 58.200 0.001 0.000 1.015 57 S CB 0.646 63.848 63.200 0.003 0.000 0.912 57 S HN 1.603 nan 8.310 nan 0.000 0.541 58 L N 1.237 122.455 121.223 -0.007 0.000 2.042 58 L HA -0.053 4.286 4.340 -0.000 0.000 0.210 58 L C 2.584 179.457 176.870 0.004 0.000 1.076 58 L CA 2.275 57.108 54.840 -0.011 0.000 0.749 58 L CB -1.187 40.861 42.059 -0.018 0.000 0.893 58 L HN 1.034 nan 8.230 nan 0.000 0.432 59 E N -0.859 119.344 120.200 0.005 0.000 2.070 59 E HA -0.273 4.077 4.350 -0.000 0.000 0.197 59 E C 1.622 178.234 176.600 0.020 0.000 1.004 59 E CA 1.784 58.191 56.400 0.010 0.000 0.805 59 E CB -0.027 29.677 29.700 0.006 0.000 0.744 59 E HN 0.549 nan 8.360 nan 0.000 0.451 60 D N -0.342 120.071 120.400 0.021 0.000 2.162 60 D HA -0.049 4.591 4.640 -0.000 0.000 0.203 60 D C 1.781 178.112 176.300 0.053 0.000 0.967 60 D CA 1.182 55.199 54.000 0.030 0.000 0.840 60 D CB -0.270 40.544 40.800 0.024 0.000 0.972 60 D HN 0.295 nan 8.370 nan 0.000 0.482 61 A N 0.945 123.801 122.820 0.060 0.000 1.972 61 A HA -0.196 4.123 4.320 -0.000 0.000 0.219 61 A C 2.062 179.762 177.584 0.193 0.000 1.169 61 A CA 1.615 53.723 52.037 0.119 0.000 0.635 61 A CB -0.453 18.576 19.000 0.048 0.000 0.810 61 A HN 0.163 nan 8.150 nan 0.000 0.446 62 K N 0.163 120.634 120.400 0.118 0.000 2.147 62 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 62 K C 1.820 178.477 176.600 0.095 0.000 1.049 62 K CA 1.622 57.985 56.287 0.127 0.000 0.936 62 K CB -0.150 32.386 32.500 0.060 0.000 0.722 62 K HN 0.461 nan 8.250 nan 0.000 0.446 63 K N 0.195 120.633 120.400 0.063 0.000 2.209 63 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 63 K C 1.107 177.714 176.600 0.012 0.000 1.048 63 K CA 1.086 57.391 56.287 0.030 0.000 0.940 63 K CB 0.139 32.653 32.500 0.022 0.000 0.729 63 K HN 0.194 nan 8.250 nan 0.000 0.451 64 E N 0.291 120.508 120.200 0.030 0.000 2.463 64 E HA 0.069 4.419 4.350 -0.000 0.000 0.193 64 E C 0.845 177.315 176.600 -0.217 0.000 1.041 64 E CA -0.017 56.359 56.400 -0.040 0.000 0.879 64 E CB 0.584 30.292 29.700 0.013 0.000 0.997 64 E HN 0.259 nan 8.360 nan 0.000 0.478 65 G N 2.880 111.564 108.800 -0.193 0.000 2.553 65 G HA2 0.288 4.248 3.960 -0.000 0.000 0.278 65 G HA3 0.288 4.248 3.960 -0.000 0.000 0.278 65 G C -1.929 172.806 174.900 -0.275 0.000 1.349 65 G CA -0.657 44.174 45.100 -0.448 0.000 1.037 65 G HN 0.006 nan 8.290 nan 0.000 0.508 66 P HA 0.354 nan 4.420 nan 0.000 0.279 66 P C -1.570 175.515 177.300 -0.358 0.000 1.276 66 P CA -0.334 62.662 63.100 -0.174 0.000 0.801 66 P CB 0.838 32.508 31.700 -0.051 0.000 1.127 67 Y N -1.163 119.132 120.300 -0.009 0.000 2.468 67 Y HA 0.193 4.742 4.550 -0.001 0.000 0.342 67 Y C 1.672 177.566 175.900 -0.010 0.000 1.021 67 Y CA -0.336 57.758 58.100 -0.009 0.000 1.079 67 Y CB 1.172 39.627 38.460 -0.009 0.000 1.226 67 Y HN 0.291 nan 8.280 nan 0.000 0.460 68 D N 0.638 121.114 120.400 0.127 0.000 2.269 68 D HA -0.042 4.598 4.640 -0.000 0.000 0.208 68 D C -0.271 176.067 176.300 0.063 0.000 0.963 68 D CA 1.263 55.303 54.000 0.067 0.000 0.864 68 D CB 0.715 41.538 40.800 0.038 0.000 0.936 68 D HN 0.180 nan 8.370 nan 0.000 0.505 69 V N 0.649 120.613 119.914 0.082 0.000 2.932 69 V HA 0.266 4.385 4.120 -0.000 0.000 0.307 69 V C -1.393 174.717 176.094 0.027 0.000 1.147 69 V CA -0.718 61.604 62.300 0.036 0.000 0.951 69 V CB 2.608 34.425 31.823 -0.010 0.000 1.031 69 V HN -0.263 nan 8.190 nan 0.000 0.426 70 V N 6.665 126.586 119.914 0.011 0.000 2.370 70 V HA 0.560 4.680 4.120 -0.000 0.000 0.283 70 V C -0.288 175.806 176.094 -0.000 0.000 1.023 70 V CA -0.480 61.805 62.300 -0.024 0.000 0.857 70 V CB 1.635 33.452 31.823 -0.010 0.000 0.985 70 V HN 0.653 nan 8.190 nan 0.000 0.443 71 V N 6.662 126.570 119.914 -0.011 0.000 2.417 71 V HA 0.500 4.620 4.120 -0.000 0.000 0.291 71 V C -0.270 175.857 176.094 0.055 0.000 1.024 71 V CA -0.524 61.808 62.300 0.053 0.000 0.861 71 V CB 1.759 33.604 31.823 0.037 0.000 0.985 71 V HN 0.645 nan 8.190 nan 0.000 0.436 72 L N 7.084 128.363 121.223 0.094 0.000 2.316 72 L HA 0.477 4.817 4.340 -0.000 0.000 0.280 72 L C -2.492 174.404 176.870 0.043 0.000 1.006 72 L CA -1.769 53.103 54.840 0.054 0.000 0.836 72 L CB 1.894 43.979 42.059 0.045 0.000 1.221 72 L HN 0.402 nan 8.230 nan 0.000 0.418 73 P HA 0.094 nan 4.420 nan 0.000 0.271 73 P C 0.179 177.450 177.300 -0.049 0.000 1.244 73 P CA -0.117 62.972 63.100 -0.018 0.000 0.793 73 P CB 0.784 32.477 31.700 -0.011 0.000 0.984 74 G N -1.121 107.631 108.800 -0.079 0.000 2.773 74 G HA2 0.561 4.520 3.960 -0.000 0.000 0.186 74 G HA3 0.561 4.520 3.960 -0.000 0.000 0.186 74 G C -0.143 174.719 174.900 -0.062 0.000 1.411 74 G CA -0.529 44.526 45.100 -0.075 0.000 1.054 74 G HN 0.830 nan 8.290 nan 0.000 0.579 75 G N -0.846 107.910 108.800 -0.074 0.000 3.322 75 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.686 75 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.686 75 G C 0.445 175.307 174.900 -0.064 0.000 1.015 75 G CA 0.594 45.651 45.100 -0.071 0.000 0.826 75 G HN 0.945 nan 8.290 nan 0.000 0.538 76 N N 1.104 119.759 118.700 -0.076 0.000 2.060 76 N HA -0.159 4.581 4.740 -0.000 0.000 0.195 76 N C 2.347 177.832 175.510 -0.042 0.000 1.028 76 N CA 2.539 55.552 53.050 -0.062 0.000 0.861 76 N CB -0.181 38.265 38.487 -0.068 0.000 1.029 76 N HN 0.664 nan 8.380 nan 0.000 0.428 77 L N -1.041 120.159 121.223 -0.038 0.000 2.095 77 L HA 0.124 4.464 4.340 -0.000 0.000 0.204 77 L C 2.547 179.405 176.870 -0.020 0.000 1.080 77 L CA 0.977 55.801 54.840 -0.026 0.000 0.759 77 L CB -1.033 41.012 42.059 -0.024 0.000 0.914 77 L HN 0.283 nan 8.230 nan 0.000 0.439 78 G N 0.288 109.075 108.800 -0.023 0.000 2.476 78 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.218 78 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.218 78 G C 1.783 176.677 174.900 -0.010 0.000 1.164 78 G CA 1.010 46.101 45.100 -0.016 0.000 0.768 78 G HN 0.455 nan 8.290 nan 0.000 0.560 79 A N 0.242 123.051 122.820 -0.018 0.000 1.902 79 A HA -0.095 4.224 4.320 -0.000 0.000 0.217 79 A C 2.347 179.926 177.584 -0.009 0.000 1.181 79 A CA 1.993 54.022 52.037 -0.013 0.000 0.623 79 A CB -0.456 18.530 19.000 -0.024 0.000 0.818 79 A HN 0.477 nan 8.150 nan 0.000 0.443 80 Q N -0.383 119.409 119.800 -0.014 0.000 2.084 80 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 80 Q C 1.884 177.884 176.000 -0.000 0.000 0.978 80 Q CA 1.459 57.254 55.803 -0.012 0.000 0.844 80 Q CB -0.244 28.486 28.738 -0.014 0.000 0.898 80 Q HN 0.631 nan 8.270 nan 0.000 0.426 81 N N 0.603 119.306 118.700 0.005 0.000 2.120 81 N HA -0.125 4.614 4.740 -0.000 0.000 0.188 81 N C 1.863 177.397 175.510 0.039 0.000 1.024 81 N CA 1.015 54.075 53.050 0.017 0.000 0.852 81 N CB -0.201 38.291 38.487 0.010 0.000 1.003 81 N HN 0.230 nan 8.380 nan 0.000 0.424 82 L N 0.499 121.748 121.223 0.044 0.000 2.046 82 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 82 L C 2.214 179.188 176.870 0.174 0.000 1.077 82 L CA 0.851 55.745 54.840 0.090 0.000 0.747 82 L CB -0.380 41.721 42.059 0.071 0.000 0.896 82 L HN 0.058 nan 8.230 nan 0.000 0.432 83 S N -0.565 115.167 115.700 0.054 0.000 2.423 83 S HA -0.150 4.320 4.470 -0.000 0.000 0.231 83 S C 1.671 176.238 174.600 -0.055 0.000 1.014 83 S CA 1.051 59.187 58.200 -0.108 0.000 0.965 83 S CB -0.141 62.987 63.200 -0.120 0.000 0.785 83 S HN 0.461 nan 8.310 nan 0.000 0.495 84 E N 0.787 121.016 120.200 0.048 0.000 2.478 84 E HA 0.105 4.455 4.350 -0.000 0.000 0.194 84 E C 0.355 177.024 176.600 0.115 0.000 1.045 84 E CA -0.132 56.306 56.400 0.064 0.000 0.868 84 E CB 0.294 30.014 29.700 0.033 0.000 0.885 84 E HN 0.171 nan 8.360 nan 0.000 0.505 85 S N 0.157 115.955 115.700 0.163 0.000 2.430 85 S HA 0.355 4.825 4.470 -0.000 0.000 0.289 85 S C 0.989 175.627 174.600 0.062 0.000 1.143 85 S CA -0.190 58.069 58.200 0.099 0.000 1.067 85 S CB 1.274 64.514 63.200 0.066 0.000 0.964 85 S HN 0.226 nan 8.310 nan 0.000 0.485 86 A N 5.397 128.234 122.820 0.029 0.000 1.972 86 A HA 0.089 4.408 4.320 -0.000 0.000 0.219 86 A C 2.330 179.869 177.584 -0.074 0.000 1.169 86 A CA 1.788 53.814 52.037 -0.018 0.000 0.635 86 A CB -1.191 17.808 19.000 -0.001 0.000 0.810 86 A HN 1.179 nan 8.150 nan 0.000 0.446 87 A N -0.543 122.246 122.820 -0.052 0.000 1.877 87 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 87 A C 2.218 179.741 177.584 -0.101 0.000 1.186 87 A CA 1.779 53.782 52.037 -0.057 0.000 0.620 87 A CB -0.923 18.059 19.000 -0.030 0.000 0.822 87 A HN 0.394 nan 8.150 nan 0.000 0.443 88 V N 0.296 120.136 119.914 -0.123 0.000 2.343 88 V HA -0.275 3.844 4.120 -0.000 0.000 0.247 88 V C 2.508 178.366 176.094 -0.393 0.000 1.051 88 V CA 2.352 64.546 62.300 -0.176 0.000 1.036 88 V CB -0.701 31.080 31.823 -0.070 0.000 0.654 88 V HN 0.685 nan 8.190 nan 0.000 0.451 89 K N 0.220 120.206 120.400 -0.690 0.000 2.020 89 K HA -0.313 4.007 4.320 -0.000 0.000 0.212 89 K C 2.209 178.638 176.600 -0.286 0.000 1.050 89 K CA 2.342 58.188 56.287 -0.735 0.000 0.929 89 K CB -0.148 32.080 32.500 -0.454 0.000 0.714 89 K HN 0.443 nan 8.250 nan 0.000 0.443 90 E N 0.785 120.877 120.200 -0.180 0.000 2.072 90 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 90 E C 1.835 178.391 176.600 -0.074 0.000 0.985 90 E CA 1.278 57.620 56.400 -0.096 0.000 0.801 90 E CB -0.153 29.509 29.700 -0.063 0.000 0.750 90 E HN 0.415 nan 8.360 nan 0.000 0.452 91 I N 0.151 120.675 120.570 -0.076 0.000 2.179 91 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 91 I C 2.238 178.336 176.117 -0.032 0.000 1.088 91 I CA 1.007 62.285 61.300 -0.037 0.000 1.357 91 I CB -0.217 37.763 38.000 -0.034 0.000 1.051 91 I HN 0.171 nan 8.210 nan 0.000 0.409 92 L N -0.008 121.179 121.223 -0.060 0.000 2.056 92 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 92 L C 2.627 179.485 176.870 -0.020 0.000 1.078 92 L CA 1.058 55.882 54.840 -0.026 0.000 0.749 92 L CB -0.645 41.405 42.059 -0.014 0.000 0.901 92 L HN 0.152 nan 8.230 nan 0.000 0.433 93 K N 0.538 120.911 120.400 -0.045 0.000 2.057 93 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 93 K C 1.940 178.527 176.600 -0.021 0.000 1.049 93 K CA 1.477 57.743 56.287 -0.036 0.000 0.931 93 K CB -0.233 32.237 32.500 -0.050 0.000 0.714 93 K HN 0.442 nan 8.250 nan 0.000 0.440 94 E N 0.474 120.664 120.200 -0.018 0.000 2.106 94 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 94 E C 2.149 178.753 176.600 0.007 0.000 0.984 94 E CA 0.936 57.333 56.400 -0.005 0.000 0.806 94 E CB 0.005 29.704 29.700 -0.001 0.000 0.750 94 E HN 0.194 nan 8.360 nan 0.000 0.458 95 Q N 1.301 121.109 119.800 0.014 0.000 2.079 95 Q HA -0.191 4.149 4.340 -0.000 0.000 0.200 95 Q C 1.885 177.897 176.000 0.021 0.000 0.974 95 Q CA 1.623 57.441 55.803 0.026 0.000 0.840 95 Q CB -0.000 28.759 28.738 0.035 0.000 0.898 95 Q HN 0.264 nan 8.270 nan 0.000 0.430 96 E N -0.468 119.741 120.200 0.016 0.000 2.077 96 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 96 E C 1.591 178.196 176.600 0.008 0.000 0.989 96 E CA 1.339 57.749 56.400 0.015 0.000 0.800 96 E CB -0.206 29.500 29.700 0.010 0.000 0.746 96 E HN 0.445 nan 8.360 nan 0.000 0.452 97 N N 0.502 119.202 118.700 0.001 0.000 2.309 97 N HA -0.164 4.576 4.740 -0.000 0.000 0.182 97 N C 1.665 177.176 175.510 0.002 0.000 1.018 97 N CA 1.225 54.273 53.050 -0.002 0.000 0.876 97 N CB -0.038 38.444 38.487 -0.007 0.000 0.972 97 N HN 0.187 nan 8.380 nan 0.000 0.434 98 R N 0.176 120.679 120.500 0.006 0.000 2.317 98 R HA 0.213 4.552 4.340 -0.000 0.000 0.208 98 R C -0.192 176.113 176.300 0.009 0.000 0.914 98 R CA -0.038 56.066 56.100 0.006 0.000 1.060 98 R CB -0.109 30.194 30.300 0.005 0.000 1.015 98 R HN -0.066 nan 8.270 nan 0.000 0.498 99 K N 0.037 120.445 120.400 0.013 0.000 3.161 99 K HA -0.130 4.190 4.320 -0.000 0.000 0.270 99 K C -0.147 176.464 176.600 0.018 0.000 1.115 99 K CA 0.561 56.858 56.287 0.016 0.000 0.789 99 K CB -1.705 30.803 32.500 0.012 0.000 1.256 99 K HN 0.614 nan 8.250 nan 0.000 0.492 100 G N 0.431 109.244 108.800 0.023 0.000 2.434 100 G HA2 0.574 4.533 3.960 -0.000 0.000 0.330 100 G HA3 0.574 4.533 3.960 -0.000 0.000 0.330 100 G C -0.533 174.385 174.900 0.031 0.000 1.155 100 G CA -0.919 44.198 45.100 0.027 0.000 0.917 100 G HN 0.114 nan 8.290 nan 0.000 0.493 101 L N 0.579 121.819 121.223 0.028 0.000 2.456 101 L HA 0.469 4.809 4.340 -0.000 0.000 0.272 101 L C -0.198 176.691 176.870 0.032 0.000 1.189 101 L CA 0.183 55.039 54.840 0.025 0.000 0.846 101 L CB 0.384 42.448 42.059 0.009 0.000 1.111 101 L HN 0.332 nan 8.230 nan 0.000 0.475 102 I N 4.897 125.492 120.570 0.042 0.000 2.466 102 I HA 0.612 4.782 4.170 -0.000 0.000 0.289 102 I C -0.504 175.658 176.117 0.075 0.000 1.026 102 I CA -0.553 60.780 61.300 0.054 0.000 1.078 102 I CB 1.751 39.789 38.000 0.063 0.000 1.249 102 I HN 0.742 nan 8.210 nan 0.000 0.429 103 A N 4.115 126.994 122.820 0.098 0.000 2.343 103 A HA 0.859 5.179 4.320 -0.000 0.000 0.308 103 A C -0.556 177.242 177.584 0.357 0.000 1.092 103 A CA -0.524 51.632 52.037 0.199 0.000 0.751 103 A CB 1.834 20.834 19.000 -0.001 0.000 1.203 103 A HN 0.612 nan 8.150 nan 0.000 0.452 104 T N 1.595 116.366 114.554 0.362 0.000 2.853 104 T HA 0.654 5.004 4.350 -0.000 0.000 0.311 104 T C -1.541 173.020 174.700 -0.232 0.000 1.307 104 T CA -0.313 61.856 62.100 0.115 0.000 1.019 104 T CB 0.973 69.871 68.868 0.050 0.000 1.264 104 T HN 0.987 nan 8.240 nan 0.000 0.497 105 I N 3.497 123.827 120.570 -0.401 0.000 2.769 105 I HA 0.585 4.755 4.170 -0.000 0.000 0.298 105 I C 0.857 176.817 176.117 -0.262 0.000 1.128 105 I CA -0.098 60.863 61.300 -0.565 0.000 1.031 105 I CB 1.431 38.788 38.000 -1.071 0.000 1.235 105 I HN 1.206 nan 8.210 nan 0.000 0.423 106 C N 4.272 123.470 119.300 -0.169 0.000 1.224 106 C HA -0.302 4.158 4.460 -0.000 0.000 0.070 106 C C 2.099 177.086 174.990 -0.006 0.000 0.528 106 C CA 1.119 60.118 59.018 -0.032 0.000 0.666 106 C CB -1.725 25.990 27.740 -0.042 0.000 3.213 106 C HN 1.144 nan 8.230 nan 0.000 1.095 107 A N 1.155 123.954 122.820 -0.035 0.000 2.178 107 A HA 0.422 4.742 4.320 -0.000 0.000 0.211 107 A C 2.292 179.853 177.584 -0.038 0.000 1.157 107 A CA 2.019 54.038 52.037 -0.030 0.000 0.780 107 A CB -1.081 17.892 19.000 -0.046 0.000 0.828 107 A HN 2.187 nan 8.150 nan 0.000 0.476 108 G N 1.216 109.983 108.800 -0.055 0.000 2.469 108 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.220 108 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.220 108 G C -0.349 174.532 174.900 -0.032 0.000 1.136 108 G CA 1.321 46.396 45.100 -0.042 0.000 0.759 108 G HN 0.502 nan 8.290 nan 0.000 0.562 109 P HA -0.072 nan 4.420 nan 0.000 0.222 109 P C 2.187 179.448 177.300 -0.065 0.000 1.147 109 P CA 1.855 64.910 63.100 -0.074 0.000 0.790 109 P CB -0.311 31.318 31.700 -0.119 0.000 0.780 110 T N -3.336 111.197 114.554 -0.035 0.000 2.977 110 T HA -0.045 4.305 4.350 -0.000 0.000 0.271 110 T C 1.803 176.500 174.700 -0.005 0.000 1.105 110 T CA 1.042 63.136 62.100 -0.010 0.000 1.116 110 T CB -0.940 67.925 68.868 -0.004 0.000 0.878 110 T HN 0.008 nan 8.240 nan 0.000 0.509 111 A N 1.552 124.369 122.820 -0.005 0.000 1.969 111 A HA 0.227 4.547 4.320 -0.000 0.000 0.218 111 A C 2.371 179.988 177.584 0.054 0.000 1.169 111 A CA 0.959 52.992 52.037 -0.008 0.000 0.635 111 A CB -0.738 18.301 19.000 0.066 0.000 0.810 111 A HN 0.570 nan 8.150 nan 0.000 0.445 112 L N -1.039 120.242 121.223 0.096 0.000 2.046 112 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 112 L C 2.556 179.604 176.870 0.296 0.000 1.077 112 L CA 1.270 56.219 54.840 0.183 0.000 0.747 112 L CB -0.684 41.461 42.059 0.144 0.000 0.896 112 L HN 0.468 nan 8.230 nan 0.000 0.432 113 L N 0.532 121.936 121.223 0.302 0.000 1.994 113 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 113 L C 2.675 179.681 176.870 0.228 0.000 1.071 113 L CA 2.102 57.210 54.840 0.446 0.000 0.745 113 L CB -0.800 41.468 42.059 0.348 0.000 0.892 113 L HN 0.145 nan 8.230 nan 0.000 0.431 114 A N -1.559 121.266 122.820 0.009 0.000 1.940 114 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 114 A C 1.848 179.309 177.584 -0.204 0.000 1.176 114 A CA 1.852 53.785 52.037 -0.174 0.000 0.631 114 A CB -0.858 17.895 19.000 -0.412 0.000 0.814 114 A HN 0.720 nan 8.150 nan 0.000 0.446 115 H N -0.845 118.257 119.070 0.053 0.000 2.520 115 H HA 0.226 4.783 4.556 0.000 0.000 0.284 115 H C -0.259 175.018 175.328 -0.086 0.000 1.037 115 H CA 0.396 56.441 56.048 -0.005 0.000 1.168 115 H CB -0.069 29.695 29.762 0.003 0.000 1.497 115 H HN 0.652 nan 8.280 nan 0.000 0.547 116 E N 0.671 120.838 120.200 -0.055 0.000 2.389 116 E HA -0.154 4.196 4.350 -0.000 0.000 0.243 116 E C -0.554 175.715 176.600 -0.552 0.000 1.154 116 E CA 0.110 56.176 56.400 -0.556 0.000 0.723 116 E CB -1.037 28.330 29.700 -0.556 0.000 1.261 116 E HN 0.289 nan 8.360 nan 0.000 0.390 117 I N 0.361 120.858 120.570 -0.123 0.000 2.359 117 I HA 0.267 4.437 4.170 -0.000 0.000 0.294 117 I C 1.614 177.856 176.117 0.208 0.000 0.987 117 I CA 0.872 62.180 61.300 0.014 0.000 1.225 117 I CB 0.880 38.946 38.000 0.111 0.000 1.366 117 I HN 0.360 nan 8.210 nan 0.000 0.466 118 G N 5.619 114.508 108.800 0.148 0.000 2.160 118 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.251 118 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.251 118 G C 0.324 175.462 174.900 0.398 0.000 1.008 118 G CA -0.339 44.927 45.100 0.277 0.000 0.724 118 G HN 0.547 nan 8.290 nan 0.000 0.514 119 F N -0.006 119.923 119.950 -0.036 0.000 2.602 119 F HA 0.288 4.815 4.527 0.000 0.000 0.367 119 F C 1.828 177.568 175.800 -0.100 0.000 1.126 119 F CA 1.051 58.889 58.000 -0.270 0.000 1.321 119 F CB 0.753 39.604 39.000 -0.249 0.000 1.094 119 F HN 0.624 nan 8.300 nan 0.000 0.594 120 G N 1.864 110.673 108.800 0.016 0.000 2.195 120 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.246 120 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.246 120 G C 0.032 175.005 174.900 0.121 0.000 0.984 120 G CA -0.018 45.118 45.100 0.059 0.000 0.633 120 G HN 0.600 nan 8.290 nan 0.000 0.525 121 S N 0.285 116.118 115.700 0.222 0.000 2.592 121 S HA 0.454 4.924 4.470 -0.000 0.000 0.271 121 S C 0.428 175.160 174.600 0.220 0.000 1.326 121 S CA -0.111 58.227 58.200 0.229 0.000 1.024 121 S CB 1.595 64.963 63.200 0.280 0.000 0.921 121 S HN 0.537 nan 8.310 nan 0.000 0.527 122 K N 1.994 122.469 120.400 0.125 0.000 2.322 122 K HA 0.416 4.736 4.320 -0.000 0.000 0.283 122 K C -0.566 176.051 176.600 0.028 0.000 1.042 122 K CA -0.393 55.937 56.287 0.071 0.000 0.958 122 K CB 0.246 32.765 32.500 0.032 0.000 0.984 122 K HN 0.474 nan 8.250 nan 0.000 0.473 123 V N -0.224 119.665 119.914 -0.042 0.000 3.114 123 V HA 0.631 4.751 4.120 -0.000 0.000 0.308 123 V C -0.691 175.198 176.094 -0.341 0.000 1.168 123 V CA -0.796 61.420 62.300 -0.140 0.000 1.015 123 V CB 1.713 33.429 31.823 -0.178 0.000 1.050 123 V HN 0.780 nan 8.190 nan 0.000 0.433 124 T N 1.400 115.756 114.554 -0.330 0.000 2.926 124 T HA 0.925 5.275 4.350 -0.000 0.000 0.289 124 T C -0.237 174.329 174.700 -0.224 0.000 1.054 124 T CA 0.495 62.297 62.100 -0.497 0.000 1.015 124 T CB 1.817 70.470 68.868 -0.358 0.000 1.167 124 T HN 1.753 nan 8.240 nan 0.000 0.526 125 T N -0.712 113.792 114.554 -0.082 0.000 2.754 125 T HA 0.423 4.773 4.350 -0.000 0.000 0.296 125 T C -0.660 174.093 174.700 0.089 0.000 1.205 125 T CA -0.808 61.326 62.100 0.057 0.000 1.009 125 T CB 0.736 69.705 68.868 0.168 0.000 1.368 125 T HN 0.710 nan 8.240 nan 0.000 0.509 126 H N 1.359 120.435 119.070 0.011 0.000 2.897 126 H HA 0.163 4.719 4.556 -0.000 0.000 0.347 126 H C -1.788 173.578 175.328 0.063 0.000 1.068 126 H CA -0.827 55.230 56.048 0.016 0.000 1.426 126 H CB 1.305 31.058 29.762 -0.014 0.000 1.410 126 H HN 0.312 nan 8.280 nan 0.000 0.597 127 P HA -0.163 nan 4.420 nan 0.000 0.216 127 P C 1.665 179.040 177.300 0.125 0.000 1.150 127 P CA 1.283 64.377 63.100 -0.010 0.000 0.843 127 P CB 0.139 31.770 31.700 -0.115 0.000 0.787 128 L N -1.948 119.505 121.223 0.383 0.000 2.465 128 L HA -0.011 4.329 4.340 -0.000 0.000 0.224 128 L C 2.067 178.992 176.870 0.092 0.000 1.145 128 L CA 0.856 55.812 54.840 0.194 0.000 0.834 128 L CB -0.658 41.487 42.059 0.144 0.000 0.944 128 L HN -0.044 nan 8.230 nan 0.000 0.451 129 A N -0.703 122.188 122.820 0.118 0.000 2.308 129 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 129 A C 2.198 179.799 177.584 0.028 0.000 1.216 129 A CA 0.059 52.130 52.037 0.056 0.000 0.864 129 A CB -0.073 18.968 19.000 0.067 0.000 0.902 129 A HN 0.234 nan 8.150 nan 0.000 0.499 130 K N 0.602 120.990 120.400 -0.020 0.000 2.009 130 K HA -0.224 4.096 4.320 -0.000 0.000 0.210 130 K C 1.057 177.561 176.600 -0.161 0.000 1.049 130 K CA 2.019 58.190 56.287 -0.194 0.000 0.929 130 K CB -0.174 32.038 32.500 -0.481 0.000 0.714 130 K HN 0.317 nan 8.250 nan 0.000 0.440 131 D N 0.494 120.824 120.400 -0.117 0.000 2.123 131 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 131 D C 1.791 178.068 176.300 -0.039 0.000 0.992 131 D CA 1.182 55.132 54.000 -0.084 0.000 0.833 131 D CB -0.087 40.675 40.800 -0.063 0.000 0.954 131 D HN 0.318 nan 8.370 nan 0.000 0.455 132 K N -0.086 120.303 120.400 -0.018 0.000 2.026 132 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 132 K C 2.047 178.668 176.600 0.035 0.000 1.048 132 K CA 0.947 57.239 56.287 0.007 0.000 0.929 132 K CB -0.107 32.397 32.500 0.006 0.000 0.713 132 K HN -0.058 nan 8.250 nan 0.000 0.439 133 M N 0.316 119.938 119.600 0.036 0.000 2.159 133 M HA -0.061 4.419 4.480 -0.000 0.000 0.263 133 M C 1.396 177.782 176.300 0.143 0.000 1.063 133 M CA 1.458 56.803 55.300 0.074 0.000 1.110 133 M CB 0.093 32.728 32.600 0.059 0.000 1.374 133 M HN 0.147 nan 8.290 nan 0.000 0.411 134 M N 0.017 119.659 119.600 0.069 0.000 2.561 134 M HA 0.136 4.616 4.480 -0.000 0.000 0.238 134 M C 0.323 176.626 176.300 0.006 0.000 1.131 134 M CA 0.038 55.369 55.300 0.052 0.000 1.046 134 M CB -1.649 30.933 32.600 -0.031 0.000 1.532 134 M HN 0.204 nan 8.290 nan 0.000 0.497 135 N N 1.761 120.477 118.700 0.026 0.000 2.429 135 N HA 0.117 4.857 4.740 -0.000 0.000 0.271 135 N C 1.138 176.639 175.510 -0.015 0.000 1.272 135 N CA 1.536 54.590 53.050 0.006 0.000 0.921 135 N CB 0.320 38.827 38.487 0.033 0.000 1.128 135 N HN 0.567 nan 8.380 nan 0.000 0.481 136 G N 2.388 111.115 108.800 -0.121 0.000 2.194 136 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.236 136 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.236 136 G C 0.754 175.278 174.900 -0.627 0.000 0.987 136 G CA 0.265 45.169 45.100 -0.328 0.000 0.635 136 G HN 1.536 nan 8.290 nan 0.000 0.520 137 G N -0.478 108.087 108.800 -0.391 0.000 2.221 137 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.265 137 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.265 137 G C 0.580 175.207 174.900 -0.455 0.000 1.041 137 G CA 1.201 46.104 45.100 -0.327 0.000 0.807 137 G HN 1.008 nan 8.290 nan 0.000 0.502 138 H N -1.701 117.122 119.070 -0.411 0.000 2.548 138 H HA 0.232 4.788 4.556 -0.000 0.000 0.265 138 H C 0.605 175.386 175.328 -0.912 0.000 0.969 138 H CA 0.984 56.505 56.048 -0.878 0.000 1.155 138 H CB 0.357 29.021 29.762 -1.830 0.000 1.394 138 H HN 0.640 nan 8.280 nan 0.000 0.570 139 Y N -0.674 119.576 120.300 -0.082 0.000 2.605 139 Y HA 0.330 4.880 4.550 -0.001 0.000 0.343 139 Y C 0.283 176.197 175.900 0.023 0.000 1.036 139 Y CA -1.011 57.093 58.100 0.007 0.000 1.065 139 Y CB 1.498 39.990 38.460 0.053 0.000 1.288 139 Y HN -0.307 nan 8.280 nan 0.000 0.481 140 T N 1.093 115.778 114.554 0.218 0.000 2.797 140 T HA 0.270 4.620 4.350 -0.000 0.000 0.279 140 T C -1.424 173.376 174.700 0.167 0.000 0.991 140 T CA -0.521 61.669 62.100 0.151 0.000 0.979 140 T CB 0.323 69.246 68.868 0.091 0.000 0.943 140 T HN 0.388 nan 8.240 nan 0.000 0.444 141 Y N 2.072 122.397 120.300 0.042 0.000 2.301 141 Y HA 0.537 5.087 4.550 -0.001 0.000 0.325 141 Y C 0.458 176.366 175.900 0.014 0.000 1.203 141 Y CA -0.105 58.009 58.100 0.024 0.000 1.255 141 Y CB 1.190 39.656 38.460 0.010 0.000 1.232 141 Y HN 0.592 nan 8.280 nan 0.000 0.501 142 S N 2.853 118.223 115.700 -0.550 0.000 2.536 142 S HA 0.348 4.818 4.470 -0.000 0.000 0.287 142 S C -0.302 174.049 174.600 -0.415 0.000 1.101 142 S CA -0.664 57.339 58.200 -0.329 0.000 0.950 142 S CB 1.185 64.241 63.200 -0.241 0.000 1.056 142 S HN 0.830 nan 8.310 nan 0.000 0.481 143 E N 1.711 121.834 120.200 -0.129 0.000 2.474 143 E HA 0.134 4.484 4.350 -0.000 0.000 0.195 143 E C -0.236 176.322 176.600 -0.071 0.000 1.039 143 E CA -0.244 56.119 56.400 -0.062 0.000 0.881 143 E CB 0.157 29.874 29.700 0.028 0.000 0.970 143 E HN 0.496 nan 8.360 nan 0.000 0.486 144 N N 1.433 120.082 118.700 -0.086 0.000 2.441 144 N HA -0.010 4.729 4.740 -0.000 0.000 0.251 144 N C 0.905 176.381 175.510 -0.057 0.000 1.242 144 N CA 0.339 53.356 53.050 -0.055 0.000 0.898 144 N CB 0.660 39.119 38.487 -0.046 0.000 1.100 144 N HN 0.130 nan 8.380 nan 0.000 0.443 145 R N 0.395 120.879 120.500 -0.027 0.000 2.092 145 R HA 0.024 4.364 4.340 -0.000 0.000 0.231 145 R C 0.038 176.337 176.300 -0.001 0.000 1.119 145 R CA 0.824 56.914 56.100 -0.016 0.000 0.970 145 R CB 0.205 30.509 30.300 0.007 0.000 0.864 145 R HN 0.279 nan 8.270 nan 0.000 0.440 146 V N 0.769 120.693 119.914 0.017 0.000 2.588 146 V HA 0.248 4.368 4.120 -0.000 0.000 0.304 146 V C -0.962 175.141 176.094 0.016 0.000 1.042 146 V CA -0.910 61.419 62.300 0.048 0.000 0.877 146 V CB 2.053 33.932 31.823 0.094 0.000 0.996 146 V HN -0.005 nan 8.190 nan 0.000 0.425 147 E N 3.398 123.605 120.200 0.011 0.000 2.222 147 E HA 0.617 4.966 4.350 -0.000 0.000 0.267 147 E C -1.050 175.562 176.600 0.021 0.000 0.884 147 E CA -0.668 55.726 56.400 -0.009 0.000 0.764 147 E CB 1.928 31.590 29.700 -0.063 0.000 1.169 147 E HN 0.615 nan 8.360 nan 0.000 0.413 148 K N 3.208 123.620 120.400 0.020 0.000 2.541 148 K HA 0.345 4.664 4.320 -0.000 0.000 0.250 148 K C -1.728 174.889 176.600 0.028 0.000 0.950 148 K CA -0.669 55.636 56.287 0.030 0.000 0.805 148 K CB 1.163 33.679 32.500 0.027 0.000 1.166 148 K HN 0.428 nan 8.250 nan 0.000 0.430 149 D N 3.641 124.065 120.400 0.039 0.000 2.420 149 D HA 0.348 4.987 4.640 -0.000 0.000 0.255 149 D C 0.628 176.958 176.300 0.050 0.000 1.185 149 D CA 0.887 54.914 54.000 0.045 0.000 0.904 149 D CB 1.063 41.898 40.800 0.059 0.000 1.102 149 D HN 0.842 nan 8.370 nan 0.000 0.534 150 G N 3.141 111.964 108.800 0.039 0.000 2.622 150 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.307 150 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.307 150 G C 0.877 175.799 174.900 0.037 0.000 1.226 150 G CA 0.460 45.582 45.100 0.036 0.000 0.997 150 G HN 0.540 nan 8.290 nan 0.000 0.551 151 L N 1.068 122.316 121.223 0.042 0.000 2.612 151 L HA 0.352 4.692 4.340 -0.000 0.000 0.230 151 L C 0.366 177.268 176.870 0.053 0.000 1.140 151 L CA -0.080 54.784 54.840 0.041 0.000 0.896 151 L CB -0.046 42.036 42.059 0.038 0.000 1.065 151 L HN 0.232 nan 8.230 nan 0.000 0.447 152 I N 1.689 122.297 120.570 0.065 0.000 2.359 152 I HA 0.247 4.417 4.170 -0.000 0.000 0.284 152 I C -0.636 175.522 176.117 0.068 0.000 1.018 152 I CA -0.465 60.881 61.300 0.077 0.000 1.173 152 I CB 1.698 39.760 38.000 0.104 0.000 1.326 152 I HN -0.079 nan 8.210 nan 0.000 0.462 153 L N 8.426 129.698 121.223 0.081 0.000 2.298 153 L HA 0.634 4.974 4.340 -0.000 0.000 0.284 153 L C 0.132 177.111 176.870 0.182 0.000 1.013 153 L CA 0.213 55.116 54.840 0.105 0.000 0.824 153 L CB 1.463 43.567 42.059 0.075 0.000 1.221 153 L HN 0.711 nan 8.230 nan 0.000 0.418 154 T N 1.067 115.699 114.554 0.129 0.000 2.916 154 T HA 0.882 5.231 4.350 -0.000 0.000 0.292 154 T C -0.376 174.344 174.700 0.033 0.000 1.064 154 T CA -0.697 61.439 62.100 0.061 0.000 1.011 154 T CB 1.793 70.634 68.868 -0.045 0.000 1.152 154 T HN 0.644 nan 8.240 nan 0.000 0.510 155 S N -1.267 114.353 115.700 -0.133 0.000 2.643 155 S HA 0.480 4.949 4.470 -0.000 0.000 0.270 155 S C 0.191 174.677 174.600 -0.191 0.000 1.166 155 S CA -0.873 57.236 58.200 -0.151 0.000 0.815 155 S CB 1.660 64.770 63.200 -0.151 0.000 1.139 155 S HN 0.787 nan 8.310 nan 0.000 0.472 156 R N 0.254 120.675 120.500 -0.131 0.000 2.146 156 R HA 0.383 4.723 4.340 -0.000 0.000 0.206 156 R C 0.985 177.265 176.300 -0.034 0.000 1.049 156 R CA 0.603 56.649 56.100 -0.090 0.000 1.029 156 R CB 0.194 30.435 30.300 -0.098 0.000 0.949 156 R HN 0.666 nan 8.270 nan 0.000 0.471 157 G N -0.446 108.332 108.800 -0.036 0.000 2.488 157 G HA2 0.179 4.139 3.960 -0.000 0.000 0.301 157 G HA3 0.179 4.139 3.960 -0.000 0.000 0.301 157 G C -2.588 172.314 174.900 0.005 0.000 1.339 157 G CA -0.870 44.265 45.100 0.059 0.000 0.803 157 G HN -0.324 nan 8.290 nan 0.000 0.482 158 P HA -0.035 nan 4.420 nan 0.000 0.216 158 P C 1.918 179.236 177.300 0.030 0.000 1.153 158 P CA 2.084 65.188 63.100 0.007 0.000 0.858 158 P CB 0.105 31.817 31.700 0.020 0.000 0.789 159 G N -1.527 107.305 108.800 0.054 0.000 2.776 159 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.209 159 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.209 159 G C 1.006 175.960 174.900 0.091 0.000 1.145 159 G CA 1.126 46.275 45.100 0.083 0.000 0.791 159 G HN 0.393 nan 8.290 nan 0.000 0.530 160 T N -3.626 110.964 114.554 0.060 0.000 3.085 160 T HA 0.241 4.591 4.350 -0.000 0.000 0.264 160 T C 2.054 176.816 174.700 0.104 0.000 1.019 160 T CA 0.603 62.748 62.100 0.075 0.000 0.910 160 T CB 0.435 69.319 68.868 0.027 0.000 1.059 160 T HN -0.008 nan 8.240 nan 0.000 0.542 161 S N 1.139 116.876 115.700 0.061 0.000 2.383 161 S HA 0.085 4.554 4.470 -0.000 0.000 0.227 161 S C 1.228 175.858 174.600 0.050 0.000 1.026 161 S CA 0.920 59.140 58.200 0.033 0.000 0.981 161 S CB -0.509 62.622 63.200 -0.115 0.000 0.818 161 S HN 0.563 nan 8.310 nan 0.000 0.472 162 F N 1.848 121.858 119.950 0.100 0.000 2.102 162 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 162 F C 2.470 178.318 175.800 0.079 0.000 1.105 162 F CA 1.150 59.195 58.000 0.076 0.000 1.239 162 F CB -0.446 38.582 39.000 0.046 0.000 0.991 162 F HN 0.199 nan 8.300 nan 0.000 0.474 163 E N -0.320 120.042 120.200 0.271 0.000 2.077 163 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 163 E C 1.974 178.682 176.600 0.180 0.000 0.989 163 E CA 1.495 58.003 56.400 0.180 0.000 0.800 163 E CB -0.439 29.346 29.700 0.141 0.000 0.746 163 E HN 0.382 nan 8.360 nan 0.000 0.452 164 F N 1.582 121.551 119.950 0.032 0.000 2.069 164 F HA -0.229 4.298 4.527 -0.001 0.000 0.298 164 F C 2.183 177.986 175.800 0.004 0.000 1.113 164 F CA 1.638 59.641 58.000 0.006 0.000 1.214 164 F CB -0.568 38.424 39.000 -0.013 0.000 0.978 164 F HN -0.030 nan 8.300 nan 0.000 0.474 165 A N 0.629 123.425 122.820 -0.040 0.000 1.902 165 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 165 A C 2.319 179.835 177.584 -0.112 0.000 1.181 165 A CA 1.866 53.799 52.037 -0.174 0.000 0.623 165 A CB -1.259 17.712 19.000 -0.048 0.000 0.818 165 A HN 0.518 nan 8.150 nan 0.000 0.443 166 L N -0.923 120.297 121.223 -0.005 0.000 2.201 166 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 166 L C 3.007 179.859 176.870 -0.029 0.000 1.105 166 L CA 0.770 55.614 54.840 0.006 0.000 0.775 166 L CB -0.437 41.655 42.059 0.055 0.000 0.913 166 L HN 0.445 nan 8.230 nan 0.000 0.440 167 A N 0.432 123.224 122.820 -0.047 0.000 1.930 167 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 167 A C 2.196 179.715 177.584 -0.108 0.000 1.175 167 A CA 1.308 53.312 52.037 -0.055 0.000 0.627 167 A CB -0.535 18.452 19.000 -0.023 0.000 0.815 167 A HN 0.336 nan 8.150 nan 0.000 0.443 168 I N -0.443 120.002 120.570 -0.207 0.000 2.179 168 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 168 I C 2.338 178.388 176.117 -0.111 0.000 1.088 168 I CA 1.148 62.327 61.300 -0.202 0.000 1.357 168 I CB -0.427 37.383 38.000 -0.317 0.000 1.051 168 I HN 0.143 nan 8.210 nan 0.000 0.409 169 V N 0.830 120.689 119.914 -0.091 0.000 2.287 169 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 169 V C 2.521 178.595 176.094 -0.034 0.000 1.053 169 V CA 2.328 64.599 62.300 -0.049 0.000 1.027 169 V CB -0.685 31.120 31.823 -0.030 0.000 0.646 169 V HN 0.509 nan 8.190 nan 0.000 0.447 170 E N 0.200 120.381 120.200 -0.032 0.000 2.077 170 E HA -0.216 4.133 4.350 -0.000 0.000 0.193 170 E C 2.197 178.785 176.600 -0.020 0.000 0.989 170 E CA 1.344 57.732 56.400 -0.019 0.000 0.800 170 E CB -0.263 29.429 29.700 -0.013 0.000 0.746 170 E HN 0.568 nan 8.360 nan 0.000 0.452 171 A N 0.217 123.019 122.820 -0.030 0.000 1.972 171 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 171 A C 1.947 179.519 177.584 -0.019 0.000 1.169 171 A CA 1.031 53.054 52.037 -0.023 0.000 0.635 171 A CB -0.218 18.763 19.000 -0.031 0.000 0.810 171 A HN 0.281 nan 8.150 nan 0.000 0.446 172 L N -0.968 120.241 121.223 -0.024 0.000 2.221 172 L HA 0.155 4.495 4.340 -0.000 0.000 0.202 172 L C 1.280 178.144 176.870 -0.011 0.000 1.074 172 L CA 1.364 56.194 54.840 -0.016 0.000 0.795 172 L CB -0.508 41.539 42.059 -0.019 0.000 0.960 172 L HN 0.275 nan 8.230 nan 0.000 0.458 173 N N -0.880 117.813 118.700 -0.012 0.000 2.181 173 N HA 0.360 5.099 4.740 -0.000 0.000 0.207 173 N C 0.439 175.945 175.510 -0.006 0.000 1.182 173 N CA 0.823 53.868 53.050 -0.008 0.000 0.893 173 N CB 1.234 39.717 38.487 -0.007 0.000 1.032 173 N HN 0.225 nan 8.380 nan 0.000 0.513 174 G N 0.919 109.714 108.800 -0.008 0.000 2.662 174 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.686 174 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.686 174 G C 0.343 175.240 174.900 -0.004 0.000 1.271 174 G CA -0.428 44.669 45.100 -0.005 0.000 0.816 174 G HN 0.066 nan 8.290 nan 0.000 0.608 175 K N -0.077 120.322 120.400 -0.002 0.000 2.097 175 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 175 K C 2.313 178.913 176.600 0.000 0.000 1.049 175 K CA 1.847 58.134 56.287 -0.001 0.000 0.933 175 K CB -0.027 32.473 32.500 0.000 0.000 0.717 175 K HN 0.647 nan 8.250 nan 0.000 0.442 176 E N 0.763 120.963 120.200 -0.000 0.000 2.051 176 E HA -0.164 4.185 4.350 -0.000 0.000 0.192 176 E C 1.925 178.526 176.600 0.001 0.000 0.991 176 E CA 1.068 57.468 56.400 0.000 0.000 0.799 176 E CB 0.153 29.853 29.700 -0.000 0.000 0.748 176 E HN -0.004 nan 8.360 nan 0.000 0.449 177 V N 1.343 121.257 119.914 0.000 0.000 2.343 177 V HA -0.290 3.829 4.120 -0.000 0.000 0.247 177 V C 2.481 178.576 176.094 0.003 0.000 1.051 177 V CA 1.832 64.132 62.300 0.001 0.000 1.036 177 V CB -0.865 30.958 31.823 -0.000 0.000 0.654 177 V HN 0.482 nan 8.190 nan 0.000 0.451 178 A N 0.052 122.873 122.820 0.002 0.000 1.908 178 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 178 A C 2.430 180.019 177.584 0.008 0.000 1.181 178 A CA 2.362 54.402 52.037 0.005 0.000 0.627 178 A CB -0.847 18.154 19.000 0.003 0.000 0.818 178 A HN 0.599 nan 8.150 nan 0.000 0.445 179 A N -0.918 121.905 122.820 0.005 0.000 1.933 179 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 179 A C 2.117 179.703 177.584 0.003 0.000 1.175 179 A CA 1.690 53.729 52.037 0.003 0.000 0.628 179 A CB -0.543 18.458 19.000 0.001 0.000 0.814 179 A HN 0.664 nan 8.150 nan 0.000 0.444 180 Q N -0.605 119.197 119.800 0.004 0.000 2.079 180 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 180 Q C 2.095 178.100 176.000 0.007 0.000 0.974 180 Q CA 1.604 57.409 55.803 0.004 0.000 0.840 180 Q CB -0.311 28.429 28.738 0.004 0.000 0.898 180 Q HN 0.476 nan 8.270 nan 0.000 0.430 181 V N 1.254 121.175 119.914 0.011 0.000 2.427 181 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 181 V C 2.240 178.347 176.094 0.022 0.000 1.051 181 V CA 1.831 64.142 62.300 0.020 0.000 1.048 181 V CB -0.468 31.370 31.823 0.025 0.000 0.666 181 V HN 0.319 nan 8.190 nan 0.000 0.456 182 K N 0.402 120.812 120.400 0.016 0.000 2.057 182 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 182 K C 2.202 178.793 176.600 -0.015 0.000 1.049 182 K CA 1.513 57.804 56.287 0.007 0.000 0.931 182 K CB -0.327 32.176 32.500 0.005 0.000 0.714 182 K HN 0.409 nan 8.250 nan 0.000 0.440 183 A N 1.622 124.435 122.820 -0.011 0.000 1.883 183 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 183 A C -0.520 177.050 177.584 -0.023 0.000 1.186 183 A CA 1.225 53.251 52.037 -0.018 0.000 0.624 183 A CB -1.491 17.503 19.000 -0.011 0.000 0.822 183 A HN 0.386 nan 8.150 nan 0.000 0.444 184 P HA 0.017 nan 4.420 nan 0.000 0.237 184 P C 0.956 178.241 177.300 -0.025 0.000 1.178 184 P CA 0.478 63.570 63.100 -0.014 0.000 0.766 184 P CB -0.049 31.651 31.700 -0.000 0.000 0.876 185 L N -1.541 119.655 121.223 -0.044 0.000 2.395 185 L HA -0.023 4.317 4.340 -0.000 0.000 0.218 185 L C 0.485 177.268 176.870 -0.144 0.000 1.130 185 L CA 0.137 54.923 54.840 -0.091 0.000 0.826 185 L CB -0.561 41.415 42.059 -0.137 0.000 0.941 185 L HN -0.239 nan 8.230 nan 0.000 0.451 186 V N -0.356 119.493 119.914 -0.110 0.000 5.925 186 V HA -0.273 3.847 4.120 -0.000 0.000 0.321 186 V C 0.421 176.421 176.094 -0.156 0.000 0.499 186 V CA 0.322 62.558 62.300 -0.106 0.000 0.667 186 V CB -2.597 29.180 31.823 -0.076 0.000 0.336 186 V HN 0.240 nan 8.190 nan 0.000 1.132 187 L N 0.315 121.427 121.223 -0.184 0.000 2.464 187 L HA 0.408 4.747 4.340 -0.000 0.000 0.264 187 L C 1.004 177.806 176.870 -0.113 0.000 1.199 187 L CA 0.154 54.871 54.840 -0.204 0.000 0.818 187 L CB 0.424 42.359 42.059 -0.207 0.000 1.102 187 L HN 0.222 nan 8.230 nan 0.000 0.473 188 K N 0.000 120.345 120.400 -0.091 0.000 2.780 188 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 188 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 188 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543