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 1umb_1_B DATA FIRST_RESID 2 DATA SEQUENCE ALMTMVQALN RALDEEMAKD PRVVVLGEDV GKRGGVFLVT EGLLQKYGPD DATA SEQUENCE RVMDTPLSEA AIVGAALGMA AHGLRPVAEI QFADYIFPGF DQLVSQVAKL DATA SEQUENCE RYRSGGQFTA PLVVRMPSGG GVRGGHHHSQ SPEAHFVHTA GLKVVAVSTP DATA SEQUENCE YDAKGLLKAA IRDEDPVVFL EPKRLYRSVK EEVPEEDYTL PIGKAALRRE DATA SEQUENCE GKDLTLICYG TVMPEVLQAA AELAKAGVSA EVLDLRTLMP WDYEAVMNSV DATA SEQUENCE AKTGRVVLVS DAPRHASFVS EVAATIAEDL LDMLLAPPIR VTGFDTPYPY DATA SEQUENCE AQDKLYLPTV TRILNAAKRA LDY 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 0.000 177.623 177.584 0.065 0.000 1.274 2 A CA 0.000 52.072 52.037 0.058 0.000 0.836 2 A CB 0.000 19.032 19.000 0.054 0.000 0.831 3 L N 1.617 122.871 121.223 0.052 0.000 2.319 3 L HA 0.670 5.011 4.340 0.000 0.000 0.280 3 L C 0.239 177.145 176.870 0.060 0.000 1.099 3 L CA 0.178 55.051 54.840 0.054 0.000 0.828 3 L CB 0.563 42.646 42.059 0.041 0.000 1.150 3 L HN 0.887 nan 8.230 nan 0.000 0.442 4 M N 1.072 120.715 119.600 0.072 0.000 2.682 4 M HA 0.498 4.978 4.480 0.000 0.000 0.272 4 M C -0.373 175.975 176.300 0.080 0.000 1.232 4 M CA -0.887 54.456 55.300 0.071 0.000 0.849 4 M CB 1.978 34.623 32.600 0.074 0.000 1.695 4 M HN 0.412 nan 8.290 nan 0.000 0.481 5 T N -1.691 112.908 114.554 0.076 0.000 2.788 5 T HA 0.327 4.677 4.350 0.000 0.000 0.280 5 T C 0.868 175.632 174.700 0.107 0.000 0.984 5 T CA -0.565 61.588 62.100 0.087 0.000 0.972 5 T CB 1.130 70.047 68.868 0.082 0.000 1.039 5 T HN 0.917 nan 8.240 nan 0.000 0.530 6 M N 0.403 120.083 119.600 0.133 0.000 2.117 6 M HA -0.075 4.405 4.480 0.000 0.000 0.262 6 M C 1.901 178.305 176.300 0.173 0.000 1.065 6 M CA 1.594 56.993 55.300 0.165 0.000 1.114 6 M CB -0.501 32.213 32.600 0.190 0.000 1.361 6 M HN 0.569 nan 8.290 nan 0.000 0.408 7 V N 0.959 120.964 119.914 0.152 0.000 2.332 7 V HA -0.315 3.805 4.120 0.000 0.000 0.248 7 V C 2.226 178.339 176.094 0.031 0.000 1.055 7 V CA 2.109 64.429 62.300 0.032 0.000 1.038 7 V CB -0.942 30.834 31.823 -0.078 0.000 0.651 7 V HN 0.599 nan 8.190 nan 0.000 0.450 8 Q N -0.393 119.435 119.800 0.047 0.000 2.119 8 Q HA -0.100 4.240 4.340 0.000 0.000 0.201 8 Q C 2.435 178.464 176.000 0.049 0.000 0.972 8 Q CA 1.554 57.382 55.803 0.041 0.000 0.847 8 Q CB -0.383 28.384 28.738 0.047 0.000 0.903 8 Q HN 0.676 nan 8.270 nan 0.000 0.433 9 A N 0.986 123.848 122.820 0.070 0.000 1.902 9 A HA -0.153 4.167 4.320 0.000 0.000 0.217 9 A C 2.075 179.682 177.584 0.037 0.000 1.181 9 A CA 1.087 53.165 52.037 0.068 0.000 0.623 9 A CB -0.647 18.414 19.000 0.101 0.000 0.818 9 A HN 0.266 nan 8.150 nan 0.000 0.443 10 L N -0.158 121.100 121.223 0.058 0.000 2.056 10 L HA -0.197 4.144 4.340 0.000 0.000 0.207 10 L C 2.638 179.502 176.870 -0.009 0.000 1.078 10 L CA 1.511 56.371 54.840 0.034 0.000 0.749 10 L CB -0.645 41.474 42.059 0.099 0.000 0.901 10 L HN 0.562 nan 8.230 nan 0.000 0.433 11 N N 0.654 119.356 118.700 0.004 0.000 2.104 11 N HA -0.256 4.484 4.740 0.000 0.000 0.190 11 N C 2.076 177.585 175.510 -0.002 0.000 1.024 11 N CA 1.470 54.519 53.050 -0.002 0.000 0.853 11 N CB 0.099 38.589 38.487 0.005 0.000 1.008 11 N HN 0.144 nan 8.380 nan 0.000 0.424 12 R N 0.990 121.490 120.500 0.001 0.000 2.075 12 R HA 0.046 4.387 4.340 0.000 0.000 0.232 12 R C 2.193 178.471 176.300 -0.037 0.000 1.126 12 R CA 1.674 57.773 56.100 -0.002 0.000 0.963 12 R CB -0.873 29.433 30.300 0.011 0.000 0.858 12 R HN 0.253 nan 8.270 nan 0.000 0.435 13 A N 0.704 123.481 122.820 -0.072 0.000 1.883 13 A HA -0.139 4.181 4.320 0.000 0.000 0.217 13 A C 2.269 179.780 177.584 -0.122 0.000 1.186 13 A CA 1.721 53.680 52.037 -0.129 0.000 0.624 13 A CB -0.766 18.133 19.000 -0.169 0.000 0.822 13 A HN 0.363 nan 8.150 nan 0.000 0.444 14 L N -0.646 120.515 121.223 -0.104 0.000 2.017 14 L HA -0.213 4.128 4.340 0.000 0.000 0.208 14 L C 2.540 179.356 176.870 -0.090 0.000 1.073 14 L CA 1.723 56.497 54.840 -0.109 0.000 0.745 14 L CB -0.689 41.320 42.059 -0.083 0.000 0.894 14 L HN 0.420 nan 8.230 nan 0.000 0.432 15 D N 0.273 120.667 120.400 -0.011 0.000 2.104 15 D HA -0.219 4.421 4.640 0.000 0.000 0.194 15 D C 2.030 178.359 176.300 0.047 0.000 0.994 15 D CA 1.568 55.622 54.000 0.090 0.000 0.830 15 D CB 0.090 40.958 40.800 0.112 0.000 0.959 15 D HN 0.353 nan 8.370 nan 0.000 0.452 16 E N -0.087 120.110 120.200 -0.005 0.000 2.031 16 E HA -0.169 4.181 4.350 0.000 0.000 0.193 16 E C 2.142 178.706 176.600 -0.060 0.000 0.994 16 E CA 0.897 57.284 56.400 -0.022 0.000 0.800 16 E CB 0.011 29.681 29.700 -0.050 0.000 0.752 16 E HN 0.287 nan 8.360 nan 0.000 0.447 17 E N 0.285 120.422 120.200 -0.105 0.000 2.110 17 E HA -0.147 4.203 4.350 0.000 0.000 0.193 17 E C 2.019 178.524 176.600 -0.157 0.000 0.988 17 E CA 1.011 57.335 56.400 -0.126 0.000 0.804 17 E CB -0.141 29.471 29.700 -0.147 0.000 0.745 17 E HN 0.379 nan 8.360 nan 0.000 0.458 18 M N -0.102 119.355 119.600 -0.237 0.000 2.254 18 M HA -0.038 4.443 4.480 0.000 0.000 0.265 18 M C 2.257 178.373 176.300 -0.307 0.000 1.066 18 M CA 1.237 56.281 55.300 -0.426 0.000 1.123 18 M CB -0.144 31.917 32.600 -0.897 0.000 1.388 18 M HN 0.030 nan 8.290 nan 0.000 0.425 19 A N 0.156 122.927 122.820 -0.081 0.000 2.014 19 A HA -0.141 4.179 4.320 0.000 0.000 0.218 19 A C 2.137 179.738 177.584 0.028 0.000 1.163 19 A CA 1.470 53.570 52.037 0.106 0.000 0.652 19 A CB -0.431 18.664 19.000 0.159 0.000 0.808 19 A HN 0.432 nan 8.150 nan 0.000 0.449 20 K N -1.100 119.286 120.400 -0.022 0.000 2.186 20 K HA -0.061 4.259 4.320 0.000 0.000 0.202 20 K C -0.625 175.953 176.600 -0.037 0.000 1.052 20 K CA 0.988 57.260 56.287 -0.026 0.000 0.965 20 K CB 0.207 32.685 32.500 -0.038 0.000 0.746 20 K HN 0.320 nan 8.250 nan 0.000 0.457 21 D N -0.490 119.872 120.400 -0.063 0.000 2.686 21 D HA 0.201 4.841 4.640 0.000 0.000 0.249 21 D C -2.326 173.928 176.300 -0.077 0.000 1.260 21 D CA -2.283 51.680 54.000 -0.062 0.000 0.910 21 D CB 2.109 42.868 40.800 -0.068 0.000 1.323 21 D HN -0.194 nan 8.370 nan 0.000 0.561 22 P HA -0.033 nan 4.420 nan 0.000 0.219 22 P C 1.064 178.332 177.300 -0.053 0.000 1.146 22 P CA 0.840 63.915 63.100 -0.042 0.000 0.808 22 P CB 0.341 32.033 31.700 -0.012 0.000 0.779 23 R N -0.874 119.596 120.500 -0.050 0.000 2.189 23 R HA 0.017 4.357 4.340 0.000 0.000 0.223 23 R C 0.311 176.573 176.300 -0.064 0.000 1.092 23 R CA 0.355 56.429 56.100 -0.043 0.000 0.989 23 R CB -0.620 29.659 30.300 -0.036 0.000 0.876 23 R HN 0.090 nan 8.270 nan 0.000 0.457 24 V N 3.130 122.985 119.914 -0.098 0.000 2.479 24 V HA 0.081 4.202 4.120 0.000 0.000 0.281 24 V C 0.284 176.293 176.094 -0.140 0.000 1.031 24 V CA -0.164 62.061 62.300 -0.125 0.000 1.038 24 V CB 0.861 32.587 31.823 -0.161 0.000 0.981 24 V HN 0.024 nan 8.190 nan 0.000 0.478 25 V N 3.819 123.669 119.914 -0.106 0.000 2.962 25 V HA 0.817 4.937 4.120 0.000 0.000 0.313 25 V C -0.626 175.420 176.094 -0.080 0.000 1.099 25 V CA -0.766 61.480 62.300 -0.091 0.000 0.971 25 V CB 2.165 33.956 31.823 -0.053 0.000 1.028 25 V HN 0.378 nan 8.190 nan 0.000 0.430 26 V N 4.695 124.569 119.914 -0.066 0.000 2.513 26 V HA 0.733 4.854 4.120 0.000 0.000 0.299 26 V C -0.209 175.869 176.094 -0.028 0.000 1.035 26 V CA -0.362 61.908 62.300 -0.050 0.000 0.889 26 V CB 1.347 33.142 31.823 -0.046 0.000 0.988 26 V HN 1.093 nan 8.190 nan 0.000 0.440 27 L N 2.777 123.987 121.223 -0.022 0.000 2.434 27 L HA 1.145 5.485 4.340 0.000 0.000 0.260 27 L C -0.319 176.550 176.870 -0.001 0.000 0.983 27 L CA -0.253 54.581 54.840 -0.010 0.000 0.820 27 L CB 2.310 44.362 42.059 -0.012 0.000 1.361 27 L HN 0.863 nan 8.230 nan 0.000 0.410 28 G N 1.094 109.897 108.800 0.006 0.000 2.324 28 G HA2 0.200 4.161 3.960 0.000 0.000 0.293 28 G HA3 0.200 4.161 3.960 0.000 0.000 0.293 28 G C -1.885 173.027 174.900 0.020 0.000 1.297 28 G CA -0.939 44.172 45.100 0.018 0.000 0.853 28 G HN 0.771 nan 8.290 nan 0.000 0.535 29 E N 1.254 121.472 120.200 0.031 0.000 2.290 29 E HA 0.371 4.721 4.350 0.000 0.000 0.277 29 E C -0.371 176.242 176.600 0.021 0.000 1.035 29 E CA 0.127 56.543 56.400 0.027 0.000 0.873 29 E CB 0.547 30.270 29.700 0.039 0.000 1.029 29 E HN 0.470 nan 8.360 nan 0.000 0.419 30 D N 1.670 122.075 120.400 0.009 0.000 2.945 30 D HA -0.175 4.466 4.640 0.000 0.000 0.225 30 D C 0.951 177.249 176.300 -0.003 0.000 1.158 30 D CA 0.947 54.947 54.000 0.000 0.000 0.805 30 D CB -1.494 39.303 40.800 -0.005 0.000 1.098 30 D HN 0.382 nan 8.370 nan 0.000 0.426 31 V N -3.191 116.724 119.914 0.002 0.000 3.235 31 V HA 0.260 4.380 4.120 0.000 0.000 0.259 31 V C 1.953 178.049 176.094 0.002 0.000 1.133 31 V CA 1.509 63.810 62.300 0.002 0.000 1.128 31 V CB 0.318 32.144 31.823 0.005 0.000 0.757 31 V HN 0.216 nan 8.190 nan 0.000 0.469 32 G N 1.361 110.162 108.800 0.003 0.000 2.751 32 G HA2 0.009 3.970 3.960 0.000 0.000 0.187 32 G HA3 0.009 3.970 3.960 0.000 0.000 0.187 32 G C 1.175 176.076 174.900 0.002 0.000 1.733 32 G CA 0.587 45.691 45.100 0.006 0.000 0.898 32 G HN 0.402 nan 8.290 nan 0.000 0.408 33 K N 0.096 120.495 120.400 -0.001 0.000 2.074 33 K HA -0.109 4.211 4.320 0.000 0.000 0.209 33 K C 2.384 178.978 176.600 -0.009 0.000 1.048 33 K CA 1.515 57.799 56.287 -0.005 0.000 0.926 33 K CB -0.277 32.219 32.500 -0.006 0.000 0.713 33 K HN 0.262 nan 8.250 nan 0.000 0.444 34 R N 0.137 120.630 120.500 -0.012 0.000 2.152 34 R HA -0.070 4.270 4.340 0.000 0.000 0.232 34 R C 1.104 177.389 176.300 -0.024 0.000 1.117 34 R CA 1.719 57.806 56.100 -0.020 0.000 0.981 34 R CB -0.527 29.758 30.300 -0.025 0.000 0.870 34 R HN 0.388 nan 8.270 nan 0.000 0.451 35 G N -1.854 106.935 108.800 -0.018 0.000 2.143 35 G HA2 -0.099 3.862 3.960 0.000 0.000 0.249 35 G HA3 -0.099 3.862 3.960 0.000 0.000 0.249 35 G C 0.579 175.463 174.900 -0.028 0.000 0.981 35 G CA 0.325 45.414 45.100 -0.018 0.000 0.665 35 G HN 1.140 nan 8.290 nan 0.000 0.528 36 G N -2.504 106.276 108.800 -0.032 0.000 2.719 36 G HA2 0.201 4.161 3.960 0.000 0.000 0.686 36 G HA3 0.201 4.161 3.960 0.000 0.000 0.686 36 G C 0.912 175.754 174.900 -0.096 0.000 1.201 36 G CA 0.629 45.704 45.100 -0.041 0.000 0.768 36 G HN 1.808 nan 8.290 nan 0.000 0.629 37 V N -1.196 118.626 119.914 -0.153 0.000 3.078 37 V HA 0.240 4.361 4.120 0.000 0.000 0.265 37 V C 1.729 177.466 176.094 -0.595 0.000 1.122 37 V CA 2.150 64.244 62.300 -0.344 0.000 1.141 37 V CB -0.648 30.932 31.823 -0.405 0.000 0.735 37 V HN 0.873 nan 8.190 nan 0.000 0.498 38 F N -0.283 119.566 119.950 -0.168 0.000 2.724 38 F HA 0.609 5.136 4.527 0.000 0.000 0.310 38 F C 1.039 176.656 175.800 -0.304 0.000 1.107 38 F CA -0.854 56.972 58.000 -0.291 0.000 1.218 38 F CB 0.347 39.027 39.000 -0.533 0.000 1.042 38 F HN -0.086 nan 8.300 nan 0.000 0.540 39 L N -1.496 119.681 121.223 -0.077 0.000 4.625 39 L HA -0.338 4.002 4.340 0.000 0.000 0.428 39 L C 1.254 178.082 176.870 -0.070 0.000 1.129 39 L CA -0.086 54.714 54.840 -0.067 0.000 0.978 39 L CB -2.211 39.815 42.059 -0.055 0.000 2.043 39 L HN 0.024 nan 8.230 nan 0.000 0.847 40 V N -0.252 119.608 119.914 -0.089 0.000 2.490 40 V HA -0.218 3.902 4.120 0.000 0.000 0.250 40 V C 2.130 178.207 176.094 -0.028 0.000 1.061 40 V CA 2.724 64.982 62.300 -0.070 0.000 1.064 40 V CB -0.491 31.299 31.823 -0.055 0.000 0.670 40 V HN 0.766 nan 8.190 nan 0.000 0.461 41 T N -2.396 112.147 114.554 -0.019 0.000 3.176 41 T HA 0.183 4.534 4.350 0.000 0.000 0.263 41 T C 0.442 175.144 174.700 0.004 0.000 1.021 41 T CA -0.267 61.831 62.100 -0.003 0.000 0.905 41 T CB -0.225 68.642 68.868 -0.001 0.000 1.057 41 T HN 0.565 nan 8.240 nan 0.000 0.558 42 E N 0.969 121.166 120.200 -0.006 0.000 2.465 42 E HA 0.314 4.664 4.350 0.000 0.000 0.260 42 E C 1.453 178.058 176.600 0.007 0.000 0.980 42 E CA 1.001 57.398 56.400 -0.004 0.000 0.927 42 E CB -0.434 29.258 29.700 -0.013 0.000 0.934 42 E HN 0.496 nan 8.360 nan 0.000 0.459 43 G N 3.924 112.727 108.800 0.005 0.000 2.245 43 G HA2 -0.329 3.631 3.960 0.000 0.000 0.264 43 G HA3 -0.329 3.631 3.960 0.000 0.000 0.264 43 G C 0.823 175.733 174.900 0.018 0.000 0.985 43 G CA 0.504 45.605 45.100 0.002 0.000 0.625 43 G HN 0.548 nan 8.290 nan 0.000 0.536 44 L N -0.410 120.850 121.223 0.062 0.000 2.056 44 L HA 0.045 4.385 4.340 0.000 0.000 0.207 44 L C 2.773 179.732 176.870 0.148 0.000 1.078 44 L CA 1.567 56.502 54.840 0.158 0.000 0.749 44 L CB -0.518 41.635 42.059 0.157 0.000 0.901 44 L HN 0.363 nan 8.230 nan 0.000 0.433 45 L N 0.078 121.346 121.223 0.075 0.000 2.017 45 L HA -0.262 4.078 4.340 0.000 0.000 0.208 45 L C 2.604 179.487 176.870 0.022 0.000 1.073 45 L CA 1.828 56.701 54.840 0.056 0.000 0.745 45 L CB -0.712 41.364 42.059 0.028 0.000 0.894 45 L HN 0.271 nan 8.230 nan 0.000 0.432 46 Q N -0.589 119.207 119.800 -0.007 0.000 2.135 46 Q HA -0.292 4.048 4.340 0.000 0.000 0.204 46 Q C 2.296 178.243 176.000 -0.087 0.000 0.981 46 Q CA 2.178 57.959 55.803 -0.038 0.000 0.856 46 Q CB -0.091 28.624 28.738 -0.039 0.000 0.902 46 Q HN 0.616 nan 8.270 nan 0.000 0.425 47 K N -1.151 119.159 120.400 -0.150 0.000 2.137 47 K HA -0.095 4.225 4.320 0.000 0.000 0.202 47 K C 0.942 177.253 176.600 -0.482 0.000 1.052 47 K CA 0.903 56.971 56.287 -0.365 0.000 0.961 47 K CB 0.171 32.339 32.500 -0.553 0.000 0.741 47 K HN 0.216 nan 8.250 nan 0.000 0.452 48 Y N -0.112 120.180 120.300 -0.014 0.000 2.444 48 Y HA 0.312 4.862 4.550 0.000 0.000 0.249 48 Y C 0.661 176.554 175.900 -0.012 0.000 1.134 48 Y CA 0.246 58.337 58.100 -0.014 0.000 1.261 48 Y CB 1.148 39.597 38.460 -0.017 0.000 1.143 48 Y HN 0.248 nan 8.280 nan 0.000 0.523 49 G N 1.209 110.064 108.800 0.091 0.000 2.712 49 G HA2 -0.178 3.783 3.960 0.000 0.000 0.686 49 G HA3 -0.178 3.783 3.960 0.000 0.000 0.686 49 G C -1.915 173.019 174.900 0.055 0.000 1.321 49 G CA -0.501 44.633 45.100 0.056 0.000 0.813 49 G HN 0.026 nan 8.290 nan 0.000 0.599 50 P HA 0.006 nan 4.420 nan 0.000 0.225 50 P C 0.581 177.892 177.300 0.019 0.000 1.148 50 P CA 1.433 64.546 63.100 0.022 0.000 0.779 50 P CB 0.158 31.866 31.700 0.012 0.000 0.780 51 D N -0.496 119.918 120.400 0.023 0.000 2.340 51 D HA 0.063 4.703 4.640 0.000 0.000 0.220 51 D C 1.681 177.989 176.300 0.013 0.000 1.039 51 D CA 0.327 54.336 54.000 0.015 0.000 0.866 51 D CB 0.214 41.023 40.800 0.015 0.000 0.913 51 D HN 0.313 nan 8.370 nan 0.000 0.523 52 R N -0.694 119.820 120.500 0.023 0.000 2.568 52 R HA 0.199 4.539 4.340 0.000 0.000 0.254 52 R C -0.249 176.049 176.300 -0.004 0.000 0.925 52 R CA 0.123 56.224 56.100 0.002 0.000 1.025 52 R CB 2.087 32.394 30.300 0.011 0.000 1.428 52 R HN -0.131 nan 8.270 nan 0.000 0.573 53 V N 3.526 123.453 119.914 0.022 0.000 2.385 53 V HA 0.345 4.465 4.120 0.000 0.000 0.277 53 V C -0.470 175.632 176.094 0.013 0.000 1.012 53 V CA -0.603 61.708 62.300 0.018 0.000 0.832 53 V CB 1.343 33.194 31.823 0.047 0.000 1.028 53 V HN 0.169 nan 8.190 nan 0.000 0.436 54 M N 1.245 120.847 119.600 0.003 0.000 2.243 54 M HA 0.729 5.209 4.480 0.000 0.000 0.324 54 M C -1.145 175.156 176.300 0.001 0.000 1.031 54 M CA -0.527 54.774 55.300 0.002 0.000 0.949 54 M CB 1.926 34.525 32.600 -0.001 0.000 1.615 54 M HN 0.224 nan 8.290 nan 0.000 0.430 55 D N 3.711 124.113 120.400 0.002 0.000 2.389 55 D HA 0.314 4.954 4.640 0.000 0.000 0.247 55 D C 0.097 176.398 176.300 0.002 0.000 1.128 55 D CA 0.597 54.598 54.000 0.002 0.000 0.884 55 D CB 1.691 42.492 40.800 0.001 0.000 1.194 55 D HN 0.811 nan 8.370 nan 0.000 0.441 56 T N -0.791 113.766 114.554 0.004 0.000 2.940 56 T HA 0.696 5.047 4.350 0.000 0.000 0.288 56 T C -2.475 172.226 174.700 0.003 0.000 1.045 56 T CA -1.838 60.263 62.100 0.003 0.000 1.018 56 T CB 1.419 70.290 68.868 0.005 0.000 1.151 56 T HN -0.039 nan 8.240 nan 0.000 0.529 57 P HA 0.249 nan 4.420 nan 0.000 0.273 57 P C -0.439 176.862 177.300 0.002 0.000 1.250 57 P CA -0.726 62.373 63.100 -0.000 0.000 0.793 57 P CB 0.351 32.050 31.700 -0.001 0.000 1.011 58 L N 1.175 122.396 121.223 -0.003 0.000 2.391 58 L HA 0.236 4.577 4.340 0.000 0.000 0.249 58 L C -0.167 176.703 176.870 -0.000 0.000 1.308 58 L CA 0.368 55.205 54.840 -0.006 0.000 1.209 58 L CB -0.917 41.129 42.059 -0.021 0.000 1.401 58 L HN 0.253 nan 8.230 nan 0.000 0.416 59 S N 0.885 116.592 115.700 0.013 0.000 2.720 59 S HA 0.267 4.737 4.470 0.000 0.000 0.278 59 S C 0.424 175.047 174.600 0.039 0.000 1.172 59 S CA -0.685 57.529 58.200 0.024 0.000 1.019 59 S CB 1.420 64.632 63.200 0.019 0.000 1.049 59 S HN 0.564 nan 8.310 nan 0.000 0.483 60 E N 3.096 123.332 120.200 0.060 0.000 2.208 60 E HA 0.134 4.485 4.350 0.000 0.000 0.193 60 E C 2.064 178.703 176.600 0.064 0.000 0.988 60 E CA 1.367 57.812 56.400 0.075 0.000 0.828 60 E CB -0.128 29.642 29.700 0.116 0.000 0.763 60 E HN 0.712 nan 8.360 nan 0.000 0.478 61 A N 0.901 123.760 122.820 0.064 0.000 1.930 61 A HA -0.004 4.316 4.320 0.000 0.000 0.217 61 A C 2.327 179.929 177.584 0.030 0.000 1.175 61 A CA 1.606 53.675 52.037 0.054 0.000 0.627 61 A CB -0.674 18.360 19.000 0.058 0.000 0.815 61 A HN 0.283 nan 8.150 nan 0.000 0.443 62 A N 0.049 122.884 122.820 0.025 0.000 1.898 62 A HA -0.035 4.285 4.320 0.000 0.000 0.216 62 A C 2.115 179.704 177.584 0.008 0.000 1.181 62 A CA 1.423 53.467 52.037 0.012 0.000 0.620 62 A CB -0.577 18.429 19.000 0.010 0.000 0.819 62 A HN 0.481 nan 8.150 nan 0.000 0.442 63 I N -0.441 120.138 120.570 0.015 0.000 2.113 63 I HA -0.228 3.942 4.170 0.000 0.000 0.238 63 I C 2.386 178.504 176.117 0.001 0.000 1.070 63 I CA 1.444 62.750 61.300 0.010 0.000 1.332 63 I CB -0.460 37.553 38.000 0.021 0.000 1.044 63 I HN 0.157 nan 8.210 nan 0.000 0.402 64 V N 0.998 120.914 119.914 0.004 0.000 2.307 64 V HA -0.194 3.926 4.120 0.000 0.000 0.245 64 V C 2.567 178.651 176.094 -0.016 0.000 1.045 64 V CA 2.190 64.483 62.300 -0.012 0.000 1.024 64 V CB -1.469 30.347 31.823 -0.012 0.000 0.651 64 V HN 0.589 nan 8.190 nan 0.000 0.449 65 G N -0.430 108.365 108.800 -0.008 0.000 2.418 65 G HA2 -0.178 3.783 3.960 0.000 0.000 0.217 65 G HA3 -0.178 3.783 3.960 0.000 0.000 0.217 65 G C 1.762 176.651 174.900 -0.019 0.000 1.158 65 G CA 1.017 46.109 45.100 -0.014 0.000 0.771 65 G HN 0.602 nan 8.290 nan 0.000 0.545 66 A N 1.145 123.955 122.820 -0.015 0.000 1.930 66 A HA 0.302 4.622 4.320 0.000 0.000 0.217 66 A C 2.804 180.376 177.584 -0.019 0.000 1.175 66 A CA 2.132 54.157 52.037 -0.019 0.000 0.627 66 A CB -0.736 18.254 19.000 -0.016 0.000 0.815 66 A HN 0.759 nan 8.150 nan 0.000 0.443 67 A N -0.228 122.581 122.820 -0.018 0.000 1.902 67 A HA -0.082 4.238 4.320 0.000 0.000 0.217 67 A C 2.153 179.726 177.584 -0.018 0.000 1.181 67 A CA 1.563 53.588 52.037 -0.020 0.000 0.623 67 A CB -0.562 18.423 19.000 -0.025 0.000 0.818 67 A HN 0.522 nan 8.150 nan 0.000 0.443 68 L N -0.177 121.034 121.223 -0.022 0.000 2.046 68 L HA -0.128 4.212 4.340 0.000 0.000 0.208 68 L C 2.364 179.226 176.870 -0.013 0.000 1.077 68 L CA 2.447 57.275 54.840 -0.020 0.000 0.747 68 L CB -1.522 40.520 42.059 -0.027 0.000 0.896 68 L HN 0.408 nan 8.230 nan 0.000 0.432 69 G N -0.219 108.569 108.800 -0.020 0.000 2.418 69 G HA2 -0.295 3.665 3.960 0.000 0.000 0.217 69 G HA3 -0.295 3.665 3.960 0.000 0.000 0.217 69 G C 1.576 176.486 174.900 0.017 0.000 1.158 69 G CA 0.909 45.998 45.100 -0.018 0.000 0.771 69 G HN 0.376 nan 8.290 nan 0.000 0.545 70 M N 0.844 120.451 119.600 0.012 0.000 2.117 70 M HA 0.022 4.502 4.480 0.000 0.000 0.262 70 M C 3.055 179.391 176.300 0.062 0.000 1.065 70 M CA 1.446 56.767 55.300 0.036 0.000 1.114 70 M CB -0.269 32.337 32.600 0.009 0.000 1.361 70 M HN 0.288 nan 8.290 nan 0.000 0.408 71 A N 0.480 123.318 122.820 0.031 0.000 1.902 71 A HA -0.044 4.277 4.320 0.000 0.000 0.217 71 A C 2.388 180.002 177.584 0.051 0.000 1.181 71 A CA 1.924 53.977 52.037 0.027 0.000 0.623 71 A CB -0.958 18.047 19.000 0.007 0.000 0.818 71 A HN 0.500 nan 8.150 nan 0.000 0.443 72 A N -1.624 121.236 122.820 0.067 0.000 1.969 72 A HA -0.195 4.125 4.320 0.000 0.000 0.218 72 A C 2.128 179.796 177.584 0.140 0.000 1.169 72 A CA 1.696 53.798 52.037 0.109 0.000 0.635 72 A CB -0.790 18.250 19.000 0.066 0.000 0.810 72 A HN 0.762 nan 8.150 nan 0.000 0.445 73 H N -1.534 117.558 119.070 0.037 0.000 2.448 73 H HA 0.131 4.687 4.556 0.000 0.000 0.292 73 H C 1.451 176.796 175.328 0.029 0.000 1.035 73 H CA 1.789 57.860 56.048 0.038 0.000 1.349 73 H CB 0.330 30.101 29.762 0.014 0.000 1.425 73 H HN 0.478 nan 8.280 nan 0.000 0.539 74 G N 0.089 108.892 108.800 0.005 0.000 3.987 74 G HA2 0.011 3.972 3.960 0.000 0.000 0.220 74 G HA3 0.011 3.972 3.960 0.000 0.000 0.220 74 G C -0.099 174.809 174.900 0.014 0.000 0.871 74 G CA -0.218 44.851 45.100 -0.051 0.000 0.881 74 G HN 0.162 nan 8.290 nan 0.000 0.674 75 L N 0.316 121.569 121.223 0.050 0.000 2.416 75 L HA 0.710 5.050 4.340 0.000 0.000 0.263 75 L C 0.511 177.377 176.870 -0.006 0.000 1.065 75 L CA -1.107 53.744 54.840 0.019 0.000 0.798 75 L CB 1.240 43.315 42.059 0.026 0.000 1.267 75 L HN -0.046 nan 8.230 nan 0.000 0.467 76 R N 1.589 122.072 120.500 -0.028 0.000 2.494 76 R HA 0.286 4.626 4.340 0.000 0.000 0.284 76 R C -2.563 173.703 176.300 -0.057 0.000 1.525 76 R CA -1.523 54.551 56.100 -0.044 0.000 1.460 76 R CB 0.828 31.094 30.300 -0.056 0.000 1.134 76 R HN 0.302 nan 8.270 nan 0.000 0.592 77 P HA 0.099 nan 4.420 nan 0.000 0.279 77 P C -0.327 176.934 177.300 -0.065 0.000 1.239 77 P CA -0.266 62.803 63.100 -0.052 0.000 0.789 77 P CB 1.773 33.452 31.700 -0.035 0.000 0.933 78 V N 2.781 122.651 119.914 -0.072 0.000 2.305 78 V HA 0.430 4.550 4.120 0.000 0.000 0.275 78 V C 0.582 176.643 176.094 -0.055 0.000 1.020 78 V CA -0.732 61.519 62.300 -0.081 0.000 0.811 78 V CB 0.693 32.451 31.823 -0.109 0.000 1.031 78 V HN 0.716 nan 8.190 nan 0.000 0.439 79 A N 3.847 126.641 122.820 -0.044 0.000 2.327 79 A HA 0.707 5.027 4.320 0.000 0.000 0.283 79 A C -0.052 177.526 177.584 -0.009 0.000 1.127 79 A CA -0.365 51.658 52.037 -0.024 0.000 0.810 79 A CB 0.747 19.733 19.000 -0.023 0.000 1.066 79 A HN 0.789 nan 8.150 nan 0.000 0.492 80 E N 1.821 122.026 120.200 0.010 0.000 2.199 80 E HA 0.504 4.854 4.350 0.000 0.000 0.269 80 E C -1.376 175.257 176.600 0.055 0.000 0.899 80 E CA -0.653 55.767 56.400 0.033 0.000 0.772 80 E CB 0.938 30.661 29.700 0.038 0.000 1.155 80 E HN 0.487 nan 8.360 nan 0.000 0.408 81 I N 4.524 125.139 120.570 0.075 0.000 2.355 81 I HA 0.069 4.239 4.170 0.000 0.000 0.288 81 I C 1.314 177.528 176.117 0.161 0.000 0.999 81 I CA -0.081 61.293 61.300 0.122 0.000 1.163 81 I CB 1.226 39.292 38.000 0.112 0.000 1.316 81 I HN 0.854 nan 8.210 nan 0.000 0.454 82 Q N 4.148 124.083 119.800 0.225 0.000 2.133 82 Q HA -0.123 4.217 4.340 0.000 0.000 0.208 82 Q C -0.599 175.489 176.000 0.147 0.000 0.991 82 Q CA 2.039 57.987 55.803 0.242 0.000 0.867 82 Q CB 0.266 29.227 28.738 0.372 0.000 0.911 82 Q HN 0.527 nan 8.270 nan 0.000 0.417 83 F N -3.219 116.910 119.950 0.298 0.000 2.591 83 F HA 0.408 4.936 4.527 0.000 0.000 0.309 83 F C 0.436 176.245 175.800 0.014 0.000 1.098 83 F CA -0.369 57.703 58.000 0.120 0.000 0.937 83 F CB 1.297 40.283 39.000 -0.023 0.000 1.250 83 F HN -0.143 nan 8.300 nan 0.000 0.447 84 A N 1.173 124.070 122.820 0.128 0.000 2.032 84 A HA -0.198 4.122 4.320 0.000 0.000 0.221 84 A C 1.515 179.069 177.584 -0.049 0.000 1.165 84 A CA 2.319 54.399 52.037 0.070 0.000 0.645 84 A CB -0.746 18.303 19.000 0.081 0.000 0.807 84 A HN 0.865 nan 8.150 nan 0.000 0.453 85 D N -1.601 118.739 120.400 -0.100 0.000 2.263 85 D HA -0.128 4.512 4.640 0.000 0.000 0.208 85 D C 0.446 176.655 176.300 -0.152 0.000 0.971 85 D CA 1.044 54.926 54.000 -0.196 0.000 0.867 85 D CB -0.269 40.316 40.800 -0.358 0.000 0.929 85 D HN 0.660 nan 8.370 nan 0.000 0.492 86 Y N -0.236 120.164 120.300 0.167 0.000 2.625 86 Y HA 0.276 4.826 4.550 0.000 0.000 0.285 86 Y C 1.373 177.291 175.900 0.029 0.000 1.168 86 Y CA -0.962 57.228 58.100 0.150 0.000 1.250 86 Y CB -0.245 38.341 38.460 0.210 0.000 1.130 86 Y HN -0.059 nan 8.280 nan 0.000 0.526 87 I N -0.675 119.845 120.570 -0.083 0.000 2.617 87 I HA -0.156 4.014 4.170 0.000 0.000 0.256 87 I C 1.594 177.743 176.117 0.054 0.000 1.167 87 I CA 1.125 62.403 61.300 -0.037 0.000 1.469 87 I CB -0.407 37.584 38.000 -0.016 0.000 1.098 87 I HN 0.025 nan 8.210 nan 0.000 0.436 88 F N 1.535 121.655 119.950 0.283 0.000 2.120 88 F HA -0.091 4.437 4.527 0.000 0.000 0.300 88 F C -0.169 175.755 175.800 0.208 0.000 1.095 88 F CA 1.296 59.408 58.000 0.185 0.000 1.249 88 F CB -2.763 36.247 39.000 0.016 0.000 0.995 88 F HN 0.177 nan 8.300 nan 0.000 0.480 89 P HA -0.065 nan 4.420 nan 0.000 0.222 89 P C 1.331 178.754 177.300 0.205 0.000 1.147 89 P CA 1.710 64.947 63.100 0.228 0.000 0.790 89 P CB -0.156 31.648 31.700 0.174 0.000 0.780 90 G N -2.722 106.210 108.800 0.220 0.000 3.690 90 G HA2 -0.023 3.937 3.960 0.000 0.000 0.283 90 G HA3 -0.023 3.937 3.960 0.000 0.000 0.283 90 G C 0.697 175.721 174.900 0.207 0.000 1.057 90 G CA -0.276 44.925 45.100 0.168 0.000 0.821 90 G HN 0.068 nan 8.290 nan 0.000 0.526 91 F N 1.201 121.230 119.950 0.133 0.000 2.134 91 F HA -0.061 4.466 4.527 0.000 0.000 0.299 91 F C 2.114 177.985 175.800 0.118 0.000 1.097 91 F CA 1.811 59.905 58.000 0.156 0.000 1.264 91 F CB 0.176 39.312 39.000 0.226 0.000 1.001 91 F HN 0.289 nan 8.300 nan 0.000 0.479 92 D N -0.842 119.679 120.400 0.201 0.000 2.117 92 D HA -0.181 4.459 4.640 0.000 0.000 0.197 92 D C 2.119 178.421 176.300 0.004 0.000 0.987 92 D CA 1.115 55.167 54.000 0.087 0.000 0.829 92 D CB -0.060 40.807 40.800 0.111 0.000 0.961 92 D HN 0.160 nan 8.370 nan 0.000 0.460 93 Q N -0.207 119.603 119.800 0.018 0.000 2.096 93 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 93 Q C 2.267 178.233 176.000 -0.058 0.000 0.982 93 Q CA 0.713 56.509 55.803 -0.011 0.000 0.850 93 Q CB -0.650 28.091 28.738 0.004 0.000 0.901 93 Q HN 0.364 nan 8.270 nan 0.000 0.422 94 L N 0.393 121.555 121.223 -0.101 0.000 2.005 94 L HA -0.134 4.206 4.340 0.000 0.000 0.207 94 L C 2.297 179.051 176.870 -0.194 0.000 1.072 94 L CA 1.737 56.478 54.840 -0.166 0.000 0.744 94 L CB -0.663 41.261 42.059 -0.224 0.000 0.895 94 L HN 0.167 nan 8.230 nan 0.000 0.433 95 V N -4.774 114.969 119.914 -0.284 0.000 2.788 95 V HA 0.028 4.148 4.120 0.000 0.000 0.251 95 V C 2.011 178.047 176.094 -0.096 0.000 1.068 95 V CA 1.553 63.722 62.300 -0.218 0.000 1.090 95 V CB -0.249 31.381 31.823 -0.323 0.000 0.710 95 V HN 0.388 nan 8.190 nan 0.000 0.467 96 S N -0.762 114.899 115.700 -0.065 0.000 2.468 96 S HA 0.088 4.558 4.470 0.000 0.000 0.226 96 S C 1.947 176.540 174.600 -0.010 0.000 1.051 96 S CA 0.590 58.780 58.200 -0.016 0.000 0.943 96 S CB 0.017 63.222 63.200 0.008 0.000 0.810 96 S HN 0.566 nan 8.310 nan 0.000 0.509 97 Q N 0.621 120.408 119.800 -0.023 0.000 2.263 97 Q HA 0.184 4.524 4.340 0.000 0.000 0.196 97 Q C 2.430 178.418 176.000 -0.020 0.000 0.965 97 Q CA 0.796 56.587 55.803 -0.019 0.000 0.851 97 Q CB -0.729 27.994 28.738 -0.025 0.000 0.948 97 Q HN 0.329 nan 8.270 nan 0.000 0.516 98 V N 1.725 121.617 119.914 -0.037 0.000 2.223 98 V HA -0.257 3.864 4.120 0.000 0.000 0.244 98 V C 2.440 178.517 176.094 -0.027 0.000 1.045 98 V CA 2.169 64.446 62.300 -0.038 0.000 1.000 98 V CB -1.265 30.519 31.823 -0.064 0.000 0.635 98 V HN 0.361 nan 8.190 nan 0.000 0.445 99 A N -0.297 122.497 122.820 -0.044 0.000 1.940 99 A HA -0.251 4.069 4.320 0.000 0.000 0.219 99 A C 2.149 179.730 177.584 -0.005 0.000 1.176 99 A CA 2.162 54.178 52.037 -0.035 0.000 0.631 99 A CB -0.407 18.560 19.000 -0.054 0.000 0.814 99 A HN 0.625 nan 8.150 nan 0.000 0.446 100 K N -1.037 119.372 120.400 0.015 0.000 2.374 100 K HA 0.235 4.556 4.320 0.000 0.000 0.196 100 K C 1.424 178.089 176.600 0.108 0.000 1.023 100 K CA -0.061 56.268 56.287 0.071 0.000 1.103 100 K CB 0.071 32.614 32.500 0.071 0.000 0.848 100 K HN 0.327 nan 8.250 nan 0.000 0.528 101 L N 2.088 123.356 121.223 0.075 0.000 1.990 101 L HA -0.199 4.141 4.340 0.000 0.000 0.213 101 L C 2.377 179.328 176.870 0.134 0.000 1.072 101 L CA 1.859 56.754 54.840 0.091 0.000 0.755 101 L CB -0.367 41.733 42.059 0.068 0.000 0.889 101 L HN 0.098 nan 8.230 nan 0.000 0.432 102 R N -2.152 118.423 120.500 0.124 0.000 2.073 102 R HA -0.252 4.088 4.340 0.000 0.000 0.234 102 R C 2.412 178.795 176.300 0.139 0.000 1.134 102 R CA 1.970 58.142 56.100 0.120 0.000 0.952 102 R CB -0.648 29.709 30.300 0.095 0.000 0.850 102 R HN 0.483 nan 8.270 nan 0.000 0.433 103 Y N 1.761 122.076 120.300 0.026 0.000 2.089 103 Y HA -0.252 4.298 4.550 0.000 0.000 0.282 103 Y C 2.495 178.412 175.900 0.027 0.000 1.139 103 Y CA 2.401 60.512 58.100 0.019 0.000 1.123 103 Y CB -0.275 38.192 38.460 0.011 0.000 0.980 103 Y HN 0.120 nan 8.280 nan 0.000 0.493 104 R N -0.161 120.415 120.500 0.126 0.000 2.193 104 R HA -0.074 4.266 4.340 0.000 0.000 0.229 104 R C 1.589 177.897 176.300 0.013 0.000 1.110 104 R CA 1.550 57.672 56.100 0.038 0.000 0.988 104 R CB -0.845 29.511 30.300 0.093 0.000 0.871 104 R HN 0.377 nan 8.270 nan 0.000 0.458 105 S N -0.806 114.928 115.700 0.057 0.000 2.572 105 S HA 0.246 4.716 4.470 0.000 0.000 0.228 105 S C 1.172 175.770 174.600 -0.003 0.000 0.963 105 S CA -0.114 58.141 58.200 0.092 0.000 0.939 105 S CB 0.571 63.935 63.200 0.273 0.000 0.804 105 S HN 0.610 nan 8.310 nan 0.000 0.480 106 G N 0.905 109.664 108.800 -0.069 0.000 2.225 106 G HA2 0.026 3.986 3.960 0.000 0.000 0.267 106 G HA3 0.026 3.986 3.960 0.000 0.000 0.267 106 G C 1.086 175.944 174.900 -0.070 0.000 1.024 106 G CA 0.316 45.356 45.100 -0.099 0.000 0.784 106 G HN 1.889 nan 8.290 nan 0.000 0.507 107 G N -1.647 107.130 108.800 -0.037 0.000 2.179 107 G HA2 -0.331 3.629 3.960 0.000 0.000 0.260 107 G HA3 -0.331 3.629 3.960 0.000 0.000 0.260 107 G C 1.042 175.885 174.900 -0.095 0.000 0.977 107 G CA 1.297 46.375 45.100 -0.037 0.000 0.641 107 G HN 0.904 nan 8.290 nan 0.000 0.533 108 Q N -1.351 118.353 119.800 -0.159 0.000 2.167 108 Q HA 0.188 4.528 4.340 0.000 0.000 0.202 108 Q C 0.328 175.963 176.000 -0.608 0.000 0.970 108 Q CA 0.888 56.448 55.803 -0.404 0.000 0.855 108 Q CB 0.160 28.580 28.738 -0.530 0.000 0.911 108 Q HN 0.575 nan 8.270 nan 0.000 0.438 109 F N 0.029 119.973 119.950 -0.009 0.000 2.532 109 F HA 0.347 4.874 4.527 0.000 0.000 0.321 109 F C 0.317 176.116 175.800 -0.002 0.000 1.089 109 F CA -0.908 57.089 58.000 -0.005 0.000 0.926 109 F CB 1.945 40.945 39.000 0.001 0.000 1.168 109 F HN -0.227 nan 8.300 nan 0.000 0.459 110 T N -1.010 113.653 114.554 0.181 0.000 2.916 110 T HA 0.828 5.178 4.350 0.000 0.000 0.292 110 T C -0.799 173.949 174.700 0.079 0.000 1.064 110 T CA -0.995 61.163 62.100 0.097 0.000 1.011 110 T CB 1.905 70.800 68.868 0.044 0.000 1.152 110 T HN 0.799 nan 8.240 nan 0.000 0.510 111 A N 2.431 125.278 122.820 0.044 0.000 3.165 111 A HA 0.559 4.880 4.320 0.000 0.000 0.331 111 A C -2.481 175.104 177.584 0.001 0.000 1.034 111 A CA -1.573 50.477 52.037 0.021 0.000 0.906 111 A CB 0.188 19.195 19.000 0.011 0.000 1.054 111 A HN 0.667 nan 8.150 nan 0.000 0.484 112 P HA 0.272 nan 4.420 nan 0.000 0.241 112 P C -0.763 176.519 177.300 -0.029 0.000 1.760 112 P CA 0.174 63.264 63.100 -0.018 0.000 1.081 112 P CB -0.399 31.291 31.700 -0.018 0.000 1.975 113 L N 0.561 121.764 121.223 -0.035 0.000 2.333 113 L HA 0.817 5.157 4.340 0.000 0.000 0.263 113 L C -0.871 175.964 176.870 -0.058 0.000 1.014 113 L CA -1.227 53.586 54.840 -0.046 0.000 0.820 113 L CB 1.648 43.684 42.059 -0.040 0.000 1.352 113 L HN -0.220 nan 8.230 nan 0.000 0.421 114 V N 1.441 121.313 119.914 -0.069 0.000 2.588 114 V HA 0.640 4.760 4.120 0.000 0.000 0.304 114 V C -0.612 175.442 176.094 -0.066 0.000 1.042 114 V CA -0.579 61.676 62.300 -0.076 0.000 0.877 114 V CB 2.026 33.778 31.823 -0.119 0.000 0.996 114 V HN 0.626 nan 8.190 nan 0.000 0.425 115 V N 5.491 125.371 119.914 -0.057 0.000 2.304 115 V HA 0.460 4.580 4.120 0.000 0.000 0.278 115 V C 0.261 176.352 176.094 -0.004 0.000 1.018 115 V CA -0.673 61.593 62.300 -0.056 0.000 0.814 115 V CB 1.090 32.843 31.823 -0.117 0.000 1.021 115 V HN 0.786 nan 8.190 nan 0.000 0.440 116 R N 5.528 126.047 120.500 0.031 0.000 2.459 116 R HA 0.853 5.193 4.340 0.000 0.000 0.281 116 R C -0.318 176.032 176.300 0.084 0.000 1.050 116 R CA -0.315 55.854 56.100 0.114 0.000 1.055 116 R CB 1.353 31.710 30.300 0.096 0.000 1.045 116 R HN 0.840 nan 8.270 nan 0.000 0.495 117 M N 0.039 119.696 119.600 0.094 0.000 2.333 117 M HA 0.431 4.911 4.480 0.000 0.000 0.286 117 M C -2.994 173.300 176.300 -0.009 0.000 1.113 117 M CA -2.412 52.918 55.300 0.051 0.000 0.959 117 M CB 2.602 35.235 32.600 0.055 0.000 1.776 117 M HN 0.175 nan 8.290 nan 0.000 0.492 118 P HA 0.454 nan 4.420 nan 0.000 0.275 118 P C -0.881 176.309 177.300 -0.183 0.000 1.228 118 P CA -0.043 62.902 63.100 -0.258 0.000 0.786 118 P CB 1.334 32.760 31.700 -0.457 0.000 0.927 119 S N 0.424 115.996 115.700 -0.214 0.000 2.752 119 S HA 0.844 5.314 4.470 0.000 0.000 0.284 119 S C -0.262 174.268 174.600 -0.116 0.000 1.189 119 S CA -0.222 57.920 58.200 -0.096 0.000 0.835 119 S CB 0.850 64.028 63.200 -0.037 0.000 1.192 119 S HN 0.860 nan 8.310 nan 0.000 0.506 120 G N -0.837 107.928 108.800 -0.059 0.000 2.755 120 G HA2 0.402 4.362 3.960 0.000 0.000 0.686 120 G HA3 0.402 4.362 3.960 0.000 0.000 0.686 120 G C 0.236 175.070 174.900 -0.110 0.000 1.427 120 G CA -0.094 44.972 45.100 -0.057 0.000 0.873 120 G HN 1.630 nan 8.290 nan 0.000 0.580 121 G N -0.975 107.772 108.800 -0.089 0.000 2.714 121 G HA2 0.730 4.690 3.960 0.000 0.000 0.197 121 G HA3 0.730 4.690 3.960 0.000 0.000 0.197 121 G C 1.614 176.490 174.900 -0.039 0.000 1.449 121 G CA 1.069 46.010 45.100 -0.265 0.000 1.065 121 G HN 2.648 nan 8.290 nan 0.000 0.575 122 G N -2.498 106.348 108.800 0.077 0.000 2.162 122 G HA2 -0.098 3.863 3.960 0.000 0.000 0.260 122 G HA3 -0.098 3.863 3.960 0.000 0.000 0.260 122 G C 0.755 175.690 174.900 0.059 0.000 0.976 122 G CA 1.211 46.368 45.100 0.095 0.000 0.655 122 G HN 1.967 nan 8.290 nan 0.000 0.533 123 V N -3.662 116.274 119.914 0.038 0.000 3.070 123 V HA 0.585 4.706 4.120 0.000 0.000 0.345 123 V C 1.103 177.269 176.094 0.121 0.000 1.403 123 V CA 0.501 62.853 62.300 0.086 0.000 1.155 123 V CB -0.235 31.657 31.823 0.115 0.000 1.140 123 V HN 0.479 nan 8.190 nan 0.000 0.505 124 R N 0.551 121.107 120.500 0.094 0.000 3.405 124 R HA -0.175 4.165 4.340 0.000 0.000 0.258 124 R C 1.267 177.736 176.300 0.282 0.000 1.030 124 R CA 0.710 56.892 56.100 0.135 0.000 0.691 124 R CB -1.718 28.645 30.300 0.105 0.000 1.093 124 R HN 0.820 nan 8.270 nan 0.000 0.448 125 G N -0.208 108.682 108.800 0.150 0.000 3.042 125 G HA2 0.343 4.304 3.960 0.000 0.000 0.212 125 G HA3 0.343 4.304 3.960 0.000 0.000 0.212 125 G C 1.020 175.976 174.900 0.093 0.000 1.166 125 G CA 0.622 45.820 45.100 0.163 0.000 0.767 125 G HN 0.769 nan 8.290 nan 0.000 0.546 126 G N 0.307 109.226 108.800 0.197 0.000 2.564 126 G HA2 -0.359 3.601 3.960 0.000 0.000 0.273 126 G HA3 -0.359 3.601 3.960 0.000 0.000 0.273 126 G C 0.755 175.798 174.900 0.238 0.000 1.242 126 G CA 0.466 45.710 45.100 0.240 0.000 0.951 126 G HN 0.323 nan 8.290 nan 0.000 0.564 127 H N -0.142 118.965 119.070 0.061 0.000 2.387 127 H HA 0.043 4.599 4.556 0.000 0.000 0.299 127 H C 2.102 177.294 175.328 -0.226 0.000 1.090 127 H CA 2.110 58.151 56.048 -0.011 0.000 1.332 127 H CB -0.224 29.597 29.762 0.098 0.000 1.386 127 H HN 0.632 nan 8.280 nan 0.000 0.516 128 H N -1.608 117.484 119.070 0.036 0.000 2.581 128 H HA 0.247 4.803 4.556 0.000 0.000 0.275 128 H C 0.146 175.371 175.328 -0.172 0.000 1.126 128 H CA 0.010 55.998 56.048 -0.100 0.000 1.097 128 H CB 0.338 30.069 29.762 -0.052 0.000 1.626 128 H HN 0.453 nan 8.280 nan 0.000 0.565 129 H N -1.180 117.768 119.070 -0.203 0.000 2.665 129 H HA 0.288 4.844 4.556 0.000 0.000 0.248 129 H C 0.322 175.612 175.328 -0.063 0.000 1.175 129 H CA 0.010 55.931 56.048 -0.211 0.000 0.952 129 H CB 1.108 30.732 29.762 -0.231 0.000 1.883 129 H HN 0.151 nan 8.280 nan 0.000 0.623 130 S N -0.505 115.139 115.700 -0.093 0.000 2.617 130 S HA 0.020 4.491 4.470 0.000 0.000 0.278 130 S C 0.519 174.974 174.600 -0.242 0.000 1.082 130 S CA -0.386 57.597 58.200 -0.362 0.000 1.228 130 S CB 1.131 63.659 63.200 -1.120 0.000 1.130 130 S HN 0.302 nan 8.310 nan 0.000 0.621 131 Q N 1.706 121.444 119.800 -0.103 0.000 2.428 131 Q HA 0.255 4.595 4.340 0.000 0.000 0.276 131 Q C -0.657 175.365 176.000 0.038 0.000 1.059 131 Q CA 0.487 56.292 55.803 0.003 0.000 0.923 131 Q CB 0.335 29.088 28.738 0.025 0.000 1.283 131 Q HN 0.096 nan 8.270 nan 0.000 0.447 132 S N 2.735 118.483 115.700 0.080 0.000 2.252 132 S HA 0.211 4.681 4.470 0.000 0.000 0.187 132 S C -2.082 172.557 174.600 0.066 0.000 1.587 132 S CA -0.870 57.378 58.200 0.080 0.000 1.215 132 S CB 0.985 64.246 63.200 0.101 0.000 1.085 132 S HN 0.500 nan 8.310 nan 0.000 0.466 133 P HA 0.066 nan 4.420 nan 0.000 0.256 133 P C 1.104 178.143 177.300 -0.435 0.000 1.384 133 P CA -0.052 63.017 63.100 -0.052 0.000 0.879 133 P CB 0.219 31.942 31.700 0.038 0.000 1.403 134 E N 0.802 120.873 120.200 -0.215 0.000 2.171 134 E HA -0.226 4.124 4.350 0.000 0.000 0.197 134 E C 1.716 178.206 176.600 -0.184 0.000 0.997 134 E CA 1.632 57.935 56.400 -0.163 0.000 0.810 134 E CB -1.281 28.394 29.700 -0.042 0.000 0.738 134 E HN 0.222 nan 8.360 nan 0.000 0.467 135 A N 2.291 125.022 122.820 -0.150 0.000 1.908 135 A HA -0.231 4.089 4.320 0.000 0.000 0.218 135 A C 2.096 179.640 177.584 -0.066 0.000 1.181 135 A CA 1.714 53.698 52.037 -0.088 0.000 0.627 135 A CB -0.963 17.944 19.000 -0.155 0.000 0.818 135 A HN 0.336 nan 8.150 nan 0.000 0.445 136 H N -1.351 117.658 119.070 -0.102 0.000 2.387 136 H HA -0.138 4.418 4.556 0.000 0.000 0.299 136 H C 1.869 177.327 175.328 0.216 0.000 1.099 136 H CA 1.847 57.945 56.048 0.084 0.000 1.315 136 H CB -0.366 29.460 29.762 0.107 0.000 1.380 136 H HN 0.600 nan 8.280 nan 0.000 0.513 137 F N -0.157 119.979 119.950 0.311 0.000 2.149 137 F HA -0.051 4.476 4.527 0.000 0.000 0.294 137 F C 2.691 178.554 175.800 0.105 0.000 1.095 137 F CA 0.164 58.256 58.000 0.154 0.000 1.276 137 F CB -1.224 37.824 39.000 0.080 0.000 1.023 137 F HN -0.128 nan 8.300 nan 0.000 0.480 138 V N -0.139 119.926 119.914 0.253 0.000 2.490 138 V HA -0.297 3.824 4.120 0.000 0.000 0.250 138 V C 2.306 178.539 176.094 0.231 0.000 1.061 138 V CA 2.206 64.617 62.300 0.184 0.000 1.064 138 V CB -0.951 30.955 31.823 0.138 0.000 0.670 138 V HN 0.390 nan 8.190 nan 0.000 0.461 139 H N 0.250 119.409 119.070 0.148 0.000 2.524 139 H HA 0.012 4.568 4.556 0.000 0.000 0.282 139 H C 0.873 176.276 175.328 0.124 0.000 1.016 139 H CA 0.901 57.029 56.048 0.133 0.000 1.270 139 H CB -0.141 29.701 29.762 0.134 0.000 1.394 139 H HN 0.375 nan 8.280 nan 0.000 0.568 140 T N 2.074 116.690 114.554 0.103 0.000 2.747 140 T HA 0.504 4.855 4.350 0.000 0.000 0.301 140 T C -0.046 174.642 174.700 -0.021 0.000 0.952 140 T CA 0.005 62.111 62.100 0.010 0.000 0.983 140 T CB 0.482 69.391 68.868 0.069 0.000 0.930 140 T HN 0.491 nan 8.240 nan 0.000 0.494 141 A N 2.591 125.358 122.820 -0.088 0.000 2.546 141 A HA 0.513 4.834 4.320 0.000 0.000 0.243 141 A C 1.560 179.092 177.584 -0.087 0.000 1.063 141 A CA 0.413 52.392 52.037 -0.097 0.000 0.757 141 A CB -0.567 18.331 19.000 -0.170 0.000 0.991 141 A HN 1.446 nan 8.150 nan 0.000 0.503 142 G N 0.989 109.753 108.800 -0.061 0.000 2.201 142 G HA2 -0.147 3.813 3.960 0.000 0.000 0.212 142 G HA3 -0.147 3.813 3.960 0.000 0.000 0.212 142 G C -0.090 174.795 174.900 -0.025 0.000 0.994 142 G CA 0.074 45.148 45.100 -0.043 0.000 0.644 142 G HN 0.847 nan 8.290 nan 0.000 0.508 143 L N 0.944 122.158 121.223 -0.015 0.000 2.322 143 L HA 0.564 4.904 4.340 0.000 0.000 0.281 143 L C 0.352 177.221 176.870 -0.001 0.000 1.014 143 L CA -0.895 53.935 54.840 -0.017 0.000 0.815 143 L CB 1.793 43.842 42.059 -0.016 0.000 1.247 143 L HN -0.035 nan 8.230 nan 0.000 0.421 144 K N 2.127 122.520 120.400 -0.012 0.000 2.143 144 K HA 0.623 4.943 4.320 0.000 0.000 0.272 144 K C -1.076 175.516 176.600 -0.013 0.000 1.001 144 K CA -0.575 55.710 56.287 -0.002 0.000 0.915 144 K CB 2.128 34.629 32.500 0.002 0.000 1.047 144 K HN 0.252 nan 8.250 nan 0.000 0.458 145 V N 3.142 123.042 119.914 -0.024 0.000 2.525 145 V HA 0.326 4.446 4.120 0.000 0.000 0.299 145 V C -0.723 175.305 176.094 -0.110 0.000 1.034 145 V CA -0.938 61.330 62.300 -0.054 0.000 0.863 145 V CB 1.783 33.578 31.823 -0.047 0.000 0.999 145 V HN 0.435 nan 8.190 nan 0.000 0.423 146 V N 3.327 123.175 119.914 -0.109 0.000 2.656 146 V HA 0.896 5.016 4.120 0.000 0.000 0.307 146 V C 0.035 175.929 176.094 -0.333 0.000 1.051 146 V CA -0.499 61.696 62.300 -0.175 0.000 0.893 146 V CB 2.026 33.817 31.823 -0.054 0.000 0.999 146 V HN 1.008 nan 8.190 nan 0.000 0.426 147 A N 4.339 126.971 122.820 -0.312 0.000 2.410 147 A HA 0.798 5.118 4.320 0.000 0.000 0.289 147 A C -0.545 176.910 177.584 -0.215 0.000 1.200 147 A CA -0.528 51.341 52.037 -0.280 0.000 0.751 147 A CB 1.329 20.261 19.000 -0.114 0.000 1.161 147 A HN 1.229 nan 8.150 nan 0.000 0.459 148 V N 1.138 120.859 119.914 -0.321 0.000 2.997 148 V HA 0.847 4.967 4.120 0.000 0.000 0.311 148 V C 0.670 176.712 176.094 -0.087 0.000 1.066 148 V CA 0.312 62.513 62.300 -0.164 0.000 1.039 148 V CB 1.524 33.255 31.823 -0.152 0.000 1.081 148 V HN 1.302 nan 8.190 nan 0.000 0.467 149 S N -0.614 115.076 115.700 -0.017 0.000 2.817 149 S HA 0.291 4.762 4.470 0.000 0.000 0.262 149 S C 0.492 175.107 174.600 0.024 0.000 1.051 149 S CA 0.364 58.559 58.200 -0.008 0.000 1.185 149 S CB -0.169 63.036 63.200 0.008 0.000 1.152 149 S HN 1.561 nan 8.310 nan 0.000 0.653 150 T N -1.435 113.156 114.554 0.061 0.000 2.903 150 T HA 0.638 4.988 4.350 0.000 0.000 0.299 150 T C -2.857 171.923 174.700 0.133 0.000 1.093 150 T CA -1.680 60.479 62.100 0.099 0.000 1.002 150 T CB 1.710 70.656 68.868 0.131 0.000 1.127 150 T HN -0.272 nan 8.240 nan 0.000 0.488 151 P HA -0.060 nan 4.420 nan 0.000 0.217 151 P C 0.999 178.423 177.300 0.206 0.000 1.150 151 P CA 0.684 63.880 63.100 0.160 0.000 0.832 151 P CB -0.127 31.662 31.700 0.148 0.000 0.787 152 Y N 0.983 121.358 120.300 0.125 0.000 2.145 152 Y HA -0.209 4.341 4.550 0.000 0.000 0.286 152 Y C 1.838 177.870 175.900 0.219 0.000 1.145 152 Y CA 1.757 59.963 58.100 0.176 0.000 1.148 152 Y CB -0.759 37.765 38.460 0.106 0.000 0.981 152 Y HN -0.089 nan 8.280 nan 0.000 0.507 153 D N -0.039 120.485 120.400 0.206 0.000 2.144 153 D HA -0.137 4.503 4.640 0.000 0.000 0.200 153 D C 2.304 178.670 176.300 0.109 0.000 0.978 153 D CA 1.247 55.322 54.000 0.126 0.000 0.833 153 D CB -0.558 40.333 40.800 0.151 0.000 0.961 153 D HN 0.470 nan 8.370 nan 0.000 0.470 154 A N 1.632 124.538 122.820 0.143 0.000 1.873 154 A HA -0.273 4.047 4.320 0.000 0.000 0.218 154 A C 2.127 179.787 177.584 0.127 0.000 1.193 154 A CA 2.234 54.404 52.037 0.220 0.000 0.629 154 A CB -0.599 18.516 19.000 0.191 0.000 0.826 154 A HN 0.215 nan 8.150 nan 0.000 0.447 155 K N -0.903 119.502 120.400 0.008 0.000 2.001 155 K HA -0.075 4.245 4.320 0.000 0.000 0.208 155 K C 2.091 178.510 176.600 -0.303 0.000 1.048 155 K CA 1.517 57.719 56.287 -0.141 0.000 0.932 155 K CB -0.653 31.760 32.500 -0.146 0.000 0.715 155 K HN 0.353 nan 8.250 nan 0.000 0.437 156 G N 1.341 109.930 108.800 -0.352 0.000 2.440 156 G HA2 -0.217 3.744 3.960 0.000 0.000 0.218 156 G HA3 -0.217 3.744 3.960 0.000 0.000 0.218 156 G C 1.495 176.299 174.900 -0.159 0.000 1.154 156 G CA 0.852 45.721 45.100 -0.384 0.000 0.767 156 G HN 0.250 nan 8.290 nan 0.000 0.552 157 L N -0.503 120.714 121.223 -0.011 0.000 2.179 157 L HA 0.136 4.476 4.340 0.000 0.000 0.208 157 L C 2.578 179.461 176.870 0.023 0.000 1.096 157 L CA 0.014 54.913 54.840 0.098 0.000 0.779 157 L CB -0.228 41.983 42.059 0.253 0.000 0.922 157 L HN 0.193 nan 8.230 nan 0.000 0.443 158 L N 0.186 121.310 121.223 -0.164 0.000 2.056 158 L HA -0.169 4.172 4.340 0.000 0.000 0.207 158 L C 2.421 179.078 176.870 -0.355 0.000 1.078 158 L CA 1.806 56.283 54.840 -0.605 0.000 0.749 158 L CB -0.474 41.169 42.059 -0.693 0.000 0.901 158 L HN 0.072 nan 8.230 nan 0.000 0.433 159 K N -0.501 119.738 120.400 -0.269 0.000 2.057 159 K HA -0.115 4.205 4.320 0.000 0.000 0.207 159 K C 2.096 178.593 176.600 -0.170 0.000 1.049 159 K CA 1.371 57.522 56.287 -0.227 0.000 0.931 159 K CB -0.423 31.919 32.500 -0.263 0.000 0.714 159 K HN 0.465 nan 8.250 nan 0.000 0.440 160 A N 1.578 124.315 122.820 -0.139 0.000 1.902 160 A HA -0.135 4.185 4.320 0.000 0.000 0.217 160 A C 2.398 179.937 177.584 -0.074 0.000 1.181 160 A CA 1.883 53.872 52.037 -0.080 0.000 0.623 160 A CB -0.761 18.218 19.000 -0.035 0.000 0.818 160 A HN 0.337 nan 8.150 nan 0.000 0.443 161 A N -0.010 122.754 122.820 -0.092 0.000 1.902 161 A HA -0.099 4.221 4.320 0.000 0.000 0.217 161 A C 2.088 179.607 177.584 -0.109 0.000 1.181 161 A CA 1.556 53.541 52.037 -0.085 0.000 0.623 161 A CB -0.637 18.292 19.000 -0.118 0.000 0.818 161 A HN 0.509 nan 8.150 nan 0.000 0.443 162 I N -1.069 119.410 120.570 -0.151 0.000 2.454 162 I HA -0.234 3.936 4.170 0.000 0.000 0.254 162 I C 2.607 178.666 176.117 -0.098 0.000 1.156 162 I CA 1.166 62.385 61.300 -0.134 0.000 1.433 162 I CB -0.274 37.630 38.000 -0.160 0.000 1.082 162 I HN 0.305 nan 8.210 nan 0.000 0.432 163 R N -0.057 120.390 120.500 -0.088 0.000 2.210 163 R HA 0.009 4.349 4.340 0.000 0.000 0.203 163 R C 0.731 177.001 176.300 -0.049 0.000 1.010 163 R CA 0.125 56.186 56.100 -0.066 0.000 1.008 163 R CB -0.116 30.147 30.300 -0.062 0.000 0.923 163 R HN 0.228 nan 8.270 nan 0.000 0.469 164 D N 1.308 121.680 120.400 -0.047 0.000 2.424 164 D HA -0.053 4.588 4.640 0.000 0.000 0.244 164 D C 0.578 176.860 176.300 -0.031 0.000 1.134 164 D CA 0.318 54.299 54.000 -0.032 0.000 0.881 164 D CB 1.106 41.891 40.800 -0.025 0.000 1.191 164 D HN 0.009 nan 8.370 nan 0.000 0.445 165 E N 1.887 122.074 120.200 -0.022 0.000 2.371 165 E HA -0.010 4.340 4.350 0.000 0.000 0.194 165 E C -0.111 176.482 176.600 -0.012 0.000 1.012 165 E CA 0.440 56.830 56.400 -0.018 0.000 0.860 165 E CB 0.221 29.913 29.700 -0.014 0.000 0.811 165 E HN 0.512 nan 8.360 nan 0.000 0.502 166 D N 1.960 122.353 120.400 -0.011 0.000 2.264 166 D HA 0.188 4.828 4.640 0.000 0.000 0.249 166 D C -2.362 173.928 176.300 -0.017 0.000 1.070 166 D CA -1.772 52.224 54.000 -0.008 0.000 0.912 166 D CB 0.990 41.787 40.800 -0.005 0.000 1.193 166 D HN -0.142 nan 8.370 nan 0.000 0.427 167 P HA 0.029 nan 4.420 nan 0.000 0.267 167 P C -0.630 176.646 177.300 -0.039 0.000 1.205 167 P CA -0.030 63.049 63.100 -0.036 0.000 0.765 167 P CB 0.658 32.333 31.700 -0.042 0.000 0.828 168 V N 4.944 124.833 119.914 -0.042 0.000 2.531 168 V HA 0.238 4.359 4.120 0.000 0.000 0.301 168 V C -0.032 176.039 176.094 -0.039 0.000 1.034 168 V CA -0.735 61.551 62.300 -0.024 0.000 0.865 168 V CB 2.373 34.205 31.823 0.015 0.000 0.995 168 V HN 0.178 nan 8.190 nan 0.000 0.424 169 V N 5.371 125.241 119.914 -0.074 0.000 2.364 169 V HA 0.375 4.495 4.120 0.000 0.000 0.272 169 V C -0.535 175.562 176.094 0.005 0.000 1.036 169 V CA -0.285 61.928 62.300 -0.145 0.000 0.880 169 V CB 1.070 32.644 31.823 -0.414 0.000 0.991 169 V HN 0.706 nan 8.190 nan 0.000 0.460 170 F N 6.669 126.552 119.950 -0.113 0.000 2.332 170 F HA 0.640 5.167 4.527 0.000 0.000 0.368 170 F C -0.431 175.340 175.800 -0.049 0.000 1.110 170 F CA -0.660 57.298 58.000 -0.070 0.000 1.087 170 F CB 0.943 39.906 39.000 -0.062 0.000 1.235 170 F HN 0.289 nan 8.300 nan 0.000 0.470 171 L N 5.513 126.563 121.223 -0.290 0.000 2.289 171 L HA 0.379 4.720 4.340 0.000 0.000 0.285 171 L C -0.526 176.140 176.870 -0.341 0.000 1.049 171 L CA -0.095 54.626 54.840 -0.199 0.000 0.804 171 L CB 1.440 43.448 42.059 -0.085 0.000 1.195 171 L HN 0.494 nan 8.230 nan 0.000 0.428 172 E N 4.586 124.641 120.200 -0.243 0.000 2.141 172 E HA 0.301 4.651 4.350 0.000 0.000 0.259 172 E C -2.410 173.893 176.600 -0.495 0.000 0.883 172 E CA -1.946 54.253 56.400 -0.335 0.000 0.744 172 E CB 1.104 30.686 29.700 -0.197 0.000 1.150 172 E HN 0.298 nan 8.360 nan 0.000 0.420 173 P HA -0.108 nan 4.420 nan 0.000 0.259 173 P C 0.421 177.354 177.300 -0.612 0.000 1.211 173 P CA 0.213 63.088 63.100 -0.374 0.000 0.810 173 P CB 0.368 31.932 31.700 -0.227 0.000 0.815 174 K N 6.093 126.086 120.400 -0.680 0.000 2.211 174 K HA -0.204 4.116 4.320 0.000 0.000 0.204 174 K C 1.511 177.900 176.600 -0.351 0.000 1.047 174 K CA 1.168 56.961 56.287 -0.824 0.000 0.935 174 K CB -0.249 31.859 32.500 -0.654 0.000 0.728 174 K HN 0.318 nan 8.250 nan 0.000 0.452 175 R N 1.213 121.589 120.500 -0.207 0.000 2.237 175 R HA -0.019 4.321 4.340 0.000 0.000 0.219 175 R C 1.477 177.741 176.300 -0.059 0.000 1.080 175 R CA 0.963 57.020 56.100 -0.071 0.000 0.995 175 R CB -0.363 29.911 30.300 -0.043 0.000 0.875 175 R HN 0.264 nan 8.270 nan 0.000 0.462 176 L N -0.364 120.777 121.223 -0.136 0.000 2.640 176 L HA 0.191 4.531 4.340 0.000 0.000 0.230 176 L C 1.092 177.956 176.870 -0.010 0.000 1.123 176 L CA -0.336 54.459 54.840 -0.075 0.000 0.900 176 L CB -0.126 41.873 42.059 -0.100 0.000 1.146 176 L HN -0.029 nan 8.230 nan 0.000 0.484 177 Y N 1.436 121.699 120.300 -0.061 0.000 2.207 177 Y HA -0.185 4.366 4.550 0.000 0.000 0.287 177 Y C 1.869 177.772 175.900 0.005 0.000 1.156 177 Y CA 1.285 59.356 58.100 -0.048 0.000 1.182 177 Y CB -0.052 38.354 38.460 -0.091 0.000 0.979 177 Y HN 0.126 nan 8.280 nan 0.000 0.521 178 R N -1.495 119.115 120.500 0.183 0.000 2.563 178 R HA 0.131 4.471 4.340 0.000 0.000 0.443 178 R C 1.530 177.882 176.300 0.087 0.000 0.956 178 R CA 0.667 56.839 56.100 0.120 0.000 1.141 178 R CB 0.186 30.552 30.300 0.110 0.000 1.553 178 R HN 0.146 nan 8.270 nan 0.000 0.577 179 S N -0.804 114.941 115.700 0.075 0.000 2.474 179 S HA 0.020 4.491 4.470 0.000 0.000 0.235 179 S C 0.838 175.466 174.600 0.046 0.000 0.997 179 S CA 0.307 58.538 58.200 0.052 0.000 0.949 179 S CB 0.321 63.542 63.200 0.034 0.000 0.766 179 S HN 0.103 nan 8.310 nan 0.000 0.517 180 V N 0.053 119.999 119.914 0.053 0.000 3.225 180 V HA 0.468 4.588 4.120 0.000 0.000 0.293 180 V C -2.093 174.035 176.094 0.056 0.000 1.405 180 V CA -1.124 61.205 62.300 0.048 0.000 1.038 180 V CB 2.318 34.165 31.823 0.040 0.000 1.123 180 V HN 0.293 nan 8.190 nan 0.000 0.447 181 K N 3.983 124.413 120.400 0.050 0.000 2.425 181 K HA 0.560 4.880 4.320 0.000 0.000 0.259 181 K C -0.774 175.857 176.600 0.053 0.000 0.978 181 K CA -0.406 55.913 56.287 0.055 0.000 0.883 181 K CB 2.105 34.634 32.500 0.047 0.000 1.110 181 K HN 0.747 nan 8.250 nan 0.000 0.436 182 E N 2.240 122.480 120.200 0.068 0.000 2.263 182 E HA 0.121 4.471 4.350 0.000 0.000 0.264 182 E C -1.033 175.614 176.600 0.079 0.000 0.923 182 E CA -0.792 55.648 56.400 0.066 0.000 0.802 182 E CB 1.433 31.182 29.700 0.083 0.000 1.228 182 E HN 0.368 nan 8.360 nan 0.000 0.417 183 E N 1.711 121.944 120.200 0.055 0.000 2.328 183 E HA 0.171 4.521 4.350 0.000 0.000 0.265 183 E C -1.539 175.142 176.600 0.135 0.000 1.057 183 E CA -0.069 56.367 56.400 0.060 0.000 0.916 183 E CB 0.719 30.423 29.700 0.006 0.000 0.993 183 E HN 0.221 nan 8.360 nan 0.000 0.446 184 V N 8.069 128.082 119.914 0.166 0.000 2.409 184 V HA 0.335 4.455 4.120 0.000 0.000 0.290 184 V C -2.217 174.007 176.094 0.216 0.000 1.017 184 V CA -2.104 60.354 62.300 0.263 0.000 0.841 184 V CB 1.661 33.628 31.823 0.240 0.000 1.003 184 V HN 0.748 nan 8.190 nan 0.000 0.426 185 P HA 0.058 nan 4.420 nan 0.000 0.264 185 P C 0.727 178.162 177.300 0.226 0.000 1.183 185 P CA 0.260 63.462 63.100 0.170 0.000 0.763 185 P CB 0.724 32.466 31.700 0.070 0.000 0.807 186 E N 2.068 122.353 120.200 0.143 0.000 2.216 186 E HA -0.094 4.257 4.350 0.000 0.000 0.192 186 E C 0.549 177.219 176.600 0.118 0.000 0.988 186 E CA 0.689 57.157 56.400 0.113 0.000 0.834 186 E CB -0.060 29.685 29.700 0.075 0.000 0.772 186 E HN 0.687 nan 8.360 nan 0.000 0.479 187 E N 1.538 121.820 120.200 0.137 0.000 2.425 187 E HA 0.054 4.404 4.350 0.000 0.000 0.258 187 E C -0.408 176.298 176.600 0.176 0.000 1.151 187 E CA -0.355 56.122 56.400 0.130 0.000 0.958 187 E CB 0.421 30.191 29.700 0.117 0.000 0.968 187 E HN -0.245 nan 8.360 nan 0.000 0.451 188 D N 0.664 121.129 120.400 0.109 0.000 2.351 188 D HA 0.203 4.843 4.640 0.000 0.000 0.251 188 D C -1.386 175.000 176.300 0.143 0.000 1.137 188 D CA 0.014 54.048 54.000 0.057 0.000 0.879 188 D CB 0.275 41.084 40.800 0.014 0.000 1.181 188 D HN 0.463 nan 8.370 nan 0.000 0.448 189 Y N -0.029 120.256 120.300 -0.025 0.000 2.604 189 Y HA 0.547 5.097 4.550 0.000 0.000 0.331 189 Y C -1.255 174.609 175.900 -0.059 0.000 1.158 189 Y CA -1.078 57.005 58.100 -0.027 0.000 1.056 189 Y CB 0.686 39.139 38.460 -0.011 0.000 1.330 189 Y HN 0.310 nan 8.280 nan 0.000 0.457 190 T N 1.020 115.587 114.554 0.022 0.000 2.907 190 T HA 0.840 5.190 4.350 0.000 0.000 0.290 190 T C -1.238 173.512 174.700 0.083 0.000 1.066 190 T CA -0.963 61.094 62.100 -0.072 0.000 1.012 190 T CB 1.968 70.804 68.868 -0.053 0.000 1.184 190 T HN 0.842 nan 8.240 nan 0.000 0.522 191 L N 1.317 122.562 121.223 0.037 0.000 2.341 191 L HA 0.613 4.953 4.340 0.000 0.000 0.267 191 L C -2.294 174.612 176.870 0.061 0.000 1.009 191 L CA -2.677 52.216 54.840 0.087 0.000 0.819 191 L CB 2.643 44.759 42.059 0.095 0.000 1.323 191 L HN 0.566 nan 8.230 nan 0.000 0.425 192 P HA 0.221 nan 4.420 nan 0.000 0.282 192 P C -0.616 176.717 177.300 0.055 0.000 1.274 192 P CA -0.074 63.059 63.100 0.054 0.000 0.770 192 P CB 0.835 32.568 31.700 0.056 0.000 0.867 193 I N 2.629 123.226 120.570 0.044 0.000 2.471 193 I HA 0.247 4.418 4.170 0.000 0.000 0.286 193 I C 1.512 177.655 176.117 0.043 0.000 1.079 193 I CA 0.919 62.247 61.300 0.047 0.000 1.398 193 I CB 0.213 38.236 38.000 0.039 0.000 1.403 193 I HN 0.749 nan 8.210 nan 0.000 0.530 194 G N 4.571 113.403 108.800 0.053 0.000 2.168 194 G HA2 -0.163 3.797 3.960 0.000 0.000 0.197 194 G HA3 -0.163 3.797 3.960 0.000 0.000 0.197 194 G C -0.041 174.903 174.900 0.074 0.000 0.997 194 G CA -0.611 44.525 45.100 0.059 0.000 0.658 194 G HN 0.444 nan 8.290 nan 0.000 0.513 195 K N 0.675 121.121 120.400 0.077 0.000 2.376 195 K HA 0.788 5.108 4.320 0.000 0.000 0.257 195 K C 0.494 177.153 176.600 0.098 0.000 0.939 195 K CA 0.122 56.460 56.287 0.085 0.000 0.809 195 K CB 1.949 34.493 32.500 0.073 0.000 1.121 195 K HN 0.546 nan 8.250 nan 0.000 0.425 196 A N 1.692 124.577 122.820 0.109 0.000 2.296 196 A HA 0.687 5.007 4.320 0.000 0.000 0.264 196 A C -0.439 177.201 177.584 0.094 0.000 1.097 196 A CA -0.261 51.844 52.037 0.112 0.000 0.811 196 A CB 0.389 19.465 19.000 0.126 0.000 1.072 196 A HN 0.692 nan 8.150 nan 0.000 0.495 197 A N 0.676 123.551 122.820 0.091 0.000 2.335 197 A HA 0.560 4.881 4.320 0.000 0.000 0.304 197 A C -0.618 177.003 177.584 0.063 0.000 1.118 197 A CA -0.486 51.599 52.037 0.080 0.000 0.757 197 A CB 0.778 19.834 19.000 0.093 0.000 1.188 197 A HN 0.975 nan 8.150 nan 0.000 0.460 198 L N 3.774 125.026 121.223 0.049 0.000 2.361 198 L HA 0.323 4.664 4.340 0.000 0.000 0.278 198 L C 0.538 177.424 176.870 0.026 0.000 1.113 198 L CA 0.058 54.919 54.840 0.035 0.000 0.849 198 L CB 0.645 42.720 42.059 0.026 0.000 1.155 198 L HN 0.832 nan 8.230 nan 0.000 0.452 199 R N 4.252 124.766 120.500 0.023 0.000 2.189 199 R HA 0.253 4.593 4.340 0.000 0.000 0.203 199 R C 0.178 176.482 176.300 0.006 0.000 1.012 199 R CA 0.384 56.493 56.100 0.015 0.000 1.015 199 R CB 0.363 30.673 30.300 0.017 0.000 0.938 199 R HN 0.554 nan 8.270 nan 0.000 0.472 200 R N 0.518 121.021 120.500 0.006 0.000 2.535 200 R HA 0.204 4.544 4.340 0.000 0.000 0.274 200 R C -1.201 175.100 176.300 0.002 0.000 1.090 200 R CA -0.375 55.726 56.100 0.001 0.000 0.930 200 R CB 2.613 32.912 30.300 -0.001 0.000 1.223 200 R HN 0.003 nan 8.270 nan 0.000 0.441 201 E N 1.116 121.316 120.200 0.000 0.000 2.266 201 E HA 0.604 4.955 4.350 0.000 0.000 0.277 201 E C -0.687 175.912 176.600 -0.002 0.000 1.018 201 E CA -0.469 55.931 56.400 0.000 0.000 0.840 201 E CB 1.564 31.264 29.700 0.000 0.000 1.082 201 E HN 0.771 nan 8.360 nan 0.000 0.395 202 G N 1.971 110.770 108.800 -0.002 0.000 2.623 202 G HA2 0.244 4.205 3.960 0.000 0.000 0.290 202 G HA3 0.244 4.205 3.960 0.000 0.000 0.290 202 G C -0.711 174.187 174.900 -0.004 0.000 1.437 202 G CA -0.531 44.567 45.100 -0.004 0.000 0.798 202 G HN 0.543 nan 8.290 nan 0.000 0.488 203 K N -1.520 118.877 120.400 -0.004 0.000 2.477 203 K HA 0.297 4.617 4.320 0.000 0.000 0.208 203 K C -0.277 176.320 176.600 -0.005 0.000 1.117 203 K CA -0.100 56.185 56.287 -0.004 0.000 1.039 203 K CB 0.976 33.475 32.500 -0.003 0.000 0.937 203 K HN 0.222 nan 8.250 nan 0.000 0.570 204 D N 0.876 121.272 120.400 -0.005 0.000 2.338 204 D HA 0.120 4.761 4.640 0.000 0.000 0.208 204 D C -0.040 176.255 176.300 -0.008 0.000 0.997 204 D CA 0.373 54.370 54.000 -0.004 0.000 0.880 204 D CB 0.671 41.469 40.800 -0.003 0.000 0.980 204 D HN 0.160 nan 8.370 nan 0.000 0.509 205 L N -0.179 121.037 121.223 -0.011 0.000 2.591 205 L HA 0.321 4.662 4.340 0.000 0.000 0.257 205 L C -1.492 175.366 176.870 -0.020 0.000 0.935 205 L CA -0.235 54.594 54.840 -0.018 0.000 0.873 205 L CB 2.382 44.430 42.059 -0.018 0.000 1.397 205 L HN -0.332 nan 8.230 nan 0.000 0.414 206 T N 4.988 119.526 114.554 -0.026 0.000 2.794 206 T HA 0.634 4.984 4.350 0.000 0.000 0.280 206 T C -0.546 174.135 174.700 -0.032 0.000 0.987 206 T CA -0.183 61.902 62.100 -0.025 0.000 0.993 206 T CB 0.788 69.639 68.868 -0.028 0.000 0.939 206 T HN 0.460 nan 8.240 nan 0.000 0.449 207 L N 4.587 125.795 121.223 -0.026 0.000 2.295 207 L HA 0.526 4.866 4.340 0.000 0.000 0.281 207 L C -0.391 176.466 176.870 -0.022 0.000 1.018 207 L CA -0.608 54.213 54.840 -0.032 0.000 0.841 207 L CB 0.851 42.892 42.059 -0.029 0.000 1.218 207 L HN 0.516 nan 8.230 nan 0.000 0.424 208 I N 3.451 124.002 120.570 -0.032 0.000 2.342 208 I HA 0.425 4.595 4.170 0.000 0.000 0.291 208 I C 0.169 176.285 176.117 -0.001 0.000 1.010 208 I CA -0.291 61.004 61.300 -0.009 0.000 1.308 208 I CB 0.977 38.954 38.000 -0.039 0.000 1.400 208 I HN 0.713 nan 8.210 nan 0.000 0.488 209 C N 4.463 123.795 119.300 0.054 0.000 3.293 209 C HA 0.861 5.321 4.460 0.000 0.000 0.362 209 C C -1.193 173.901 174.990 0.173 0.000 1.539 209 C CA -0.946 58.083 59.018 0.018 0.000 1.201 209 C CB 1.578 29.277 27.740 -0.069 0.000 1.770 209 C HN 0.870 nan 8.230 nan 0.000 0.440 210 Y N -1.993 118.311 120.300 0.007 0.000 2.810 210 Y HA 0.648 5.198 4.550 0.000 0.000 0.355 210 Y C 0.493 176.377 175.900 -0.027 0.000 1.211 210 Y CA 0.121 58.220 58.100 -0.001 0.000 1.112 210 Y CB -0.123 38.346 38.460 0.015 0.000 1.383 210 Y HN 2.508 nan 8.280 nan 0.000 0.458 211 G N 1.202 110.088 108.800 0.143 0.000 2.684 211 G HA2 -0.391 3.569 3.960 0.000 0.000 0.332 211 G HA3 -0.391 3.569 3.960 0.000 0.000 0.332 211 G C 0.931 175.779 174.900 -0.086 0.000 1.306 211 G CA 1.877 46.990 45.100 0.022 0.000 1.002 211 G HN 1.456 nan 8.290 nan 0.000 0.545 212 T N 0.831 115.319 114.554 -0.109 0.000 2.653 212 T HA -0.223 4.127 4.350 0.000 0.000 0.267 212 T C 2.534 177.173 174.700 -0.100 0.000 1.037 212 T CA 4.065 66.103 62.100 -0.104 0.000 1.159 212 T CB -0.788 68.031 68.868 -0.081 0.000 0.859 212 T HN 1.670 nan 8.240 nan 0.000 0.449 213 V N -1.054 118.771 119.914 -0.148 0.000 3.573 213 V HA 0.059 4.179 4.120 0.000 0.000 0.270 213 V C 2.086 178.123 176.094 -0.096 0.000 1.221 213 V CA 0.532 62.757 62.300 -0.124 0.000 1.163 213 V CB -0.906 30.814 31.823 -0.171 0.000 0.847 213 V HN 0.209 nan 8.190 nan 0.000 0.468 214 M N 0.900 120.449 119.600 -0.084 0.000 2.108 214 M HA -0.083 4.397 4.480 0.000 0.000 0.257 214 M C 0.260 176.539 176.300 -0.035 0.000 1.071 214 M CA 2.053 57.323 55.300 -0.050 0.000 1.093 214 M CB -2.730 29.853 32.600 -0.028 0.000 1.345 214 M HN 0.350 nan 8.290 nan 0.000 0.403 215 P HA -0.155 nan 4.420 nan 0.000 0.214 215 P C 1.259 178.546 177.300 -0.021 0.000 1.163 215 P CA 1.423 64.512 63.100 -0.019 0.000 0.889 215 P CB -0.060 31.631 31.700 -0.014 0.000 0.790 216 E N -0.925 119.257 120.200 -0.029 0.000 2.106 216 E HA -0.098 4.252 4.350 0.000 0.000 0.192 216 E C 2.013 178.592 176.600 -0.036 0.000 0.984 216 E CA 0.735 57.117 56.400 -0.031 0.000 0.806 216 E CB -1.238 28.439 29.700 -0.038 0.000 0.750 216 E HN 0.011 nan 8.360 nan 0.000 0.458 217 V N 0.745 120.632 119.914 -0.044 0.000 2.295 217 V HA -0.239 3.882 4.120 0.000 0.000 0.246 217 V C 2.201 178.279 176.094 -0.028 0.000 1.049 217 V CA 1.513 63.787 62.300 -0.043 0.000 1.024 217 V CB -0.479 31.314 31.823 -0.051 0.000 0.648 217 V HN 0.251 nan 8.190 nan 0.000 0.447 218 L N -0.444 120.766 121.223 -0.022 0.000 2.083 218 L HA -0.240 4.101 4.340 0.000 0.000 0.209 218 L C 2.626 179.488 176.870 -0.012 0.000 1.083 218 L CA 1.788 56.619 54.840 -0.014 0.000 0.752 218 L CB -0.570 41.483 42.059 -0.009 0.000 0.899 218 L HN 0.406 nan 8.230 nan 0.000 0.433 219 Q N -0.050 119.741 119.800 -0.014 0.000 2.079 219 Q HA -0.197 4.143 4.340 0.000 0.000 0.200 219 Q C 2.322 178.314 176.000 -0.013 0.000 0.974 219 Q CA 1.571 57.368 55.803 -0.011 0.000 0.840 219 Q CB -0.022 28.710 28.738 -0.010 0.000 0.898 219 Q HN 0.525 nan 8.270 nan 0.000 0.430 220 A N 0.625 123.434 122.820 -0.018 0.000 1.898 220 A HA -0.098 4.222 4.320 0.000 0.000 0.216 220 A C 2.241 179.815 177.584 -0.016 0.000 1.181 220 A CA 1.549 53.575 52.037 -0.019 0.000 0.620 220 A CB -0.853 18.131 19.000 -0.027 0.000 0.819 220 A HN 0.524 nan 8.150 nan 0.000 0.442 221 A N -0.076 122.734 122.820 -0.016 0.000 1.902 221 A HA 0.154 4.475 4.320 0.000 0.000 0.217 221 A C 2.500 180.078 177.584 -0.010 0.000 1.181 221 A CA 2.084 54.113 52.037 -0.013 0.000 0.623 221 A CB -0.994 17.999 19.000 -0.012 0.000 0.818 221 A HN 1.032 nan 8.150 nan 0.000 0.443 222 A N -0.253 122.562 122.820 -0.009 0.000 1.902 222 A HA -0.180 4.140 4.320 0.000 0.000 0.217 222 A C 1.937 179.518 177.584 -0.006 0.000 1.181 222 A CA 1.669 53.702 52.037 -0.007 0.000 0.623 222 A CB -0.541 18.456 19.000 -0.006 0.000 0.818 222 A HN 0.630 nan 8.150 nan 0.000 0.443 223 E N -0.291 119.904 120.200 -0.007 0.000 2.110 223 E HA -0.127 4.224 4.350 0.000 0.000 0.193 223 E C 1.945 178.541 176.600 -0.007 0.000 0.988 223 E CA 0.982 57.378 56.400 -0.007 0.000 0.804 223 E CB -0.262 29.434 29.700 -0.007 0.000 0.745 223 E HN 0.625 nan 8.360 nan 0.000 0.458 224 L N 0.535 121.753 121.223 -0.008 0.000 2.046 224 L HA -0.190 4.150 4.340 0.000 0.000 0.208 224 L C 2.595 179.462 176.870 -0.006 0.000 1.077 224 L CA 0.931 55.766 54.840 -0.008 0.000 0.747 224 L CB -0.483 41.570 42.059 -0.009 0.000 0.896 224 L HN 0.147 nan 8.230 nan 0.000 0.432 225 A N 0.353 123.169 122.820 -0.006 0.000 1.865 225 A HA -0.256 4.065 4.320 0.000 0.000 0.217 225 A C 2.279 179.860 177.584 -0.004 0.000 1.191 225 A CA 1.889 53.923 52.037 -0.005 0.000 0.623 225 A CB -0.451 18.547 19.000 -0.005 0.000 0.826 225 A HN 0.331 nan 8.150 nan 0.000 0.444 226 K N -0.490 119.907 120.400 -0.004 0.000 2.281 226 K HA -0.056 4.264 4.320 0.000 0.000 0.203 226 K C 1.600 178.198 176.600 -0.003 0.000 1.046 226 K CA 0.978 57.263 56.287 -0.003 0.000 0.938 226 K CB -0.246 32.252 32.500 -0.003 0.000 0.737 226 K HN 0.463 nan 8.250 nan 0.000 0.458 227 A N 0.092 122.910 122.820 -0.003 0.000 2.345 227 A HA 0.300 4.621 4.320 0.000 0.000 0.225 227 A C 1.213 178.795 177.584 -0.003 0.000 1.243 227 A CA 0.516 52.551 52.037 -0.003 0.000 0.875 227 A CB -0.031 18.967 19.000 -0.003 0.000 0.929 227 A HN 0.354 nan 8.150 nan 0.000 0.502 228 G N -1.449 107.349 108.800 -0.003 0.000 2.157 228 G HA2 -0.195 3.765 3.960 0.000 0.000 0.248 228 G HA3 -0.195 3.765 3.960 0.000 0.000 0.248 228 G C 0.092 174.991 174.900 -0.003 0.000 0.979 228 G CA 0.173 45.272 45.100 -0.003 0.000 0.650 228 G HN 0.826 nan 8.290 nan 0.000 0.529 229 V N 1.077 120.989 119.914 -0.003 0.000 2.370 229 V HA 0.659 4.780 4.120 0.000 0.000 0.279 229 V C 0.714 176.805 176.094 -0.005 0.000 1.029 229 V CA 0.220 62.518 62.300 -0.004 0.000 0.870 229 V CB 1.726 33.547 31.823 -0.004 0.000 0.984 229 V HN 0.439 nan 8.190 nan 0.000 0.451 230 S N 4.709 120.406 115.700 -0.004 0.000 2.464 230 S HA 0.644 5.115 4.470 0.000 0.000 0.313 230 S C 0.153 174.749 174.600 -0.006 0.000 1.078 230 S CA -0.370 57.828 58.200 -0.005 0.000 1.096 230 S CB -0.004 63.194 63.200 -0.004 0.000 1.032 230 S HN 0.993 nan 8.310 nan 0.000 0.498 231 A N 3.957 126.772 122.820 -0.008 0.000 2.306 231 A HA 0.585 4.905 4.320 0.000 0.000 0.314 231 A C -0.071 177.508 177.584 -0.008 0.000 1.164 231 A CA -0.697 51.334 52.037 -0.010 0.000 0.822 231 A CB 0.592 19.584 19.000 -0.013 0.000 1.130 231 A HN 0.816 nan 8.150 nan 0.000 0.496 232 E N 1.732 121.927 120.200 -0.008 0.000 2.134 232 E HA 0.498 4.848 4.350 0.000 0.000 0.278 232 E C -1.372 175.226 176.600 -0.003 0.000 0.959 232 E CA -0.418 55.979 56.400 -0.004 0.000 0.783 232 E CB 1.129 30.827 29.700 -0.003 0.000 1.095 232 E HN 0.377 nan 8.360 nan 0.000 0.399 233 V N 5.996 125.911 119.914 0.001 0.000 2.370 233 V HA 0.292 4.412 4.120 0.000 0.000 0.279 233 V C -0.564 175.541 176.094 0.018 0.000 1.029 233 V CA -0.755 61.547 62.300 0.004 0.000 0.870 233 V CB 1.152 32.976 31.823 0.002 0.000 0.984 233 V HN 0.585 nan 8.190 nan 0.000 0.451 234 L N 4.737 125.976 121.223 0.026 0.000 2.316 234 L HA 0.577 4.917 4.340 0.000 0.000 0.280 234 L C -0.412 176.501 176.870 0.071 0.000 1.006 234 L CA -0.133 54.736 54.840 0.047 0.000 0.836 234 L CB 1.492 43.581 42.059 0.049 0.000 1.221 234 L HN 0.657 nan 8.230 nan 0.000 0.418 235 D N 4.282 124.730 120.400 0.080 0.000 2.339 235 D HA 0.151 4.791 4.640 0.000 0.000 0.241 235 D C 1.103 177.482 176.300 0.131 0.000 1.183 235 D CA -0.025 54.040 54.000 0.108 0.000 0.859 235 D CB 0.853 41.705 40.800 0.088 0.000 1.067 235 D HN 0.584 nan 8.370 nan 0.000 0.484 236 L N 3.919 125.248 121.223 0.177 0.000 2.046 236 L HA -0.173 4.167 4.340 0.000 0.000 0.208 236 L C 2.101 179.037 176.870 0.109 0.000 1.077 236 L CA 0.708 55.650 54.840 0.169 0.000 0.747 236 L CB -0.286 41.900 42.059 0.211 0.000 0.896 236 L HN 0.574 nan 8.230 nan 0.000 0.432 237 R N -2.147 118.400 120.500 0.078 0.000 1.247 237 R HA -0.202 4.138 4.340 0.000 0.000 0.031 237 R C 0.524 176.787 176.300 -0.060 0.000 0.958 237 R CA 2.020 58.132 56.100 0.020 0.000 1.979 237 R CB -1.932 28.400 30.300 0.055 0.000 0.185 237 R HN 0.289 nan 8.270 nan 0.000 0.728 238 T N 1.908 116.451 114.554 -0.018 0.000 2.767 238 T HA 0.485 4.835 4.350 0.000 0.000 0.288 238 T C 1.257 175.904 174.700 -0.089 0.000 0.963 238 T CA -0.354 61.718 62.100 -0.046 0.000 1.019 238 T CB 1.424 70.311 68.868 0.030 0.000 0.923 238 T HN 0.185 nan 8.240 nan 0.000 0.468 239 L N 1.963 123.005 121.223 -0.302 0.000 2.416 239 L HA 0.404 4.744 4.340 0.000 0.000 0.216 239 L C 0.470 177.215 176.870 -0.209 0.000 1.098 239 L CA 0.307 54.748 54.840 -0.665 0.000 0.840 239 L CB 0.036 41.314 42.059 -1.303 0.000 0.981 239 L HN 0.482 nan 8.230 nan 0.000 0.462 240 M N 1.330 120.904 119.600 -0.043 0.000 2.221 240 M HA 0.434 4.914 4.480 0.000 0.000 0.259 240 M C -3.008 173.325 176.300 0.055 0.000 1.001 240 M CA -2.209 53.147 55.300 0.093 0.000 1.009 240 M CB 1.907 34.545 32.600 0.064 0.000 1.939 240 M HN -0.325 nan 8.290 nan 0.000 0.477 241 P HA 0.291 nan 4.420 nan 0.000 0.286 241 P C -0.752 176.633 177.300 0.143 0.000 1.269 241 P CA -0.157 62.992 63.100 0.080 0.000 0.787 241 P CB 0.315 32.010 31.700 -0.008 0.000 0.920 242 W N 2.422 123.781 121.300 0.100 0.000 2.183 242 W HA 0.275 4.936 4.660 0.000 0.000 0.348 242 W C -0.132 176.469 176.519 0.138 0.000 1.257 242 W CA -0.529 56.897 57.345 0.134 0.000 1.324 242 W CB -0.435 29.195 29.460 0.283 0.000 1.144 242 W HN 0.304 nan 8.180 nan 0.000 0.622 243 D N 1.757 122.364 120.400 0.346 0.000 2.489 243 D HA -0.081 4.559 4.640 0.000 0.000 0.237 243 D C 0.938 177.339 176.300 0.167 0.000 1.212 243 D CA -0.024 54.087 54.000 0.186 0.000 1.058 243 D CB -0.591 40.318 40.800 0.183 0.000 1.098 243 D HN 0.392 nan 8.370 nan 0.000 0.509 244 Y N 3.153 123.301 120.300 -0.254 0.000 2.114 244 Y HA -0.272 4.278 4.550 0.000 0.000 0.282 244 Y C 1.813 177.675 175.900 -0.064 0.000 1.165 244 Y CA 1.673 59.559 58.100 -0.358 0.000 1.148 244 Y CB 0.368 38.505 38.460 -0.537 0.000 0.972 244 Y HN 0.248 nan 8.280 nan 0.000 0.504 245 E N 0.402 120.644 120.200 0.071 0.000 2.058 245 E HA -0.235 4.115 4.350 0.000 0.000 0.194 245 E C 2.460 179.049 176.600 -0.018 0.000 0.997 245 E CA 1.245 57.661 56.400 0.025 0.000 0.801 245 E CB -0.992 28.752 29.700 0.072 0.000 0.746 245 E HN 0.586 nan 8.360 nan 0.000 0.450 246 A N 1.100 123.937 122.820 0.028 0.000 1.940 246 A HA -0.157 4.163 4.320 0.000 0.000 0.219 246 A C 2.650 180.249 177.584 0.024 0.000 1.176 246 A CA 1.663 53.723 52.037 0.038 0.000 0.631 246 A CB -0.681 18.363 19.000 0.073 0.000 0.814 246 A HN 0.142 nan 8.150 nan 0.000 0.446 247 V N -0.168 119.768 119.914 0.037 0.000 2.270 247 V HA -0.259 3.861 4.120 0.000 0.000 0.245 247 V C 2.662 178.718 176.094 -0.064 0.000 1.043 247 V CA 1.997 64.316 62.300 0.030 0.000 1.014 247 V CB -0.639 31.285 31.823 0.168 0.000 0.645 247 V HN 0.501 nan 8.190 nan 0.000 0.447 248 M N 0.246 119.734 119.600 -0.187 0.000 2.159 248 M HA -0.106 4.374 4.480 0.000 0.000 0.263 248 M C 1.998 178.241 176.300 -0.096 0.000 1.063 248 M CA 1.387 56.568 55.300 -0.198 0.000 1.110 248 M CB -1.749 30.632 32.600 -0.365 0.000 1.374 248 M HN 0.387 nan 8.290 nan 0.000 0.411 249 N N 0.128 118.787 118.700 -0.067 0.000 2.120 249 N HA -0.113 4.627 4.740 0.000 0.000 0.188 249 N C 1.958 177.454 175.510 -0.023 0.000 1.024 249 N CA 1.568 54.600 53.050 -0.031 0.000 0.852 249 N CB -0.474 38.005 38.487 -0.013 0.000 1.003 249 N HN 0.321 nan 8.380 nan 0.000 0.424 250 S N 0.330 116.018 115.700 -0.020 0.000 2.356 250 S HA -0.051 4.419 4.470 0.000 0.000 0.223 250 S C 2.060 176.647 174.600 -0.022 0.000 1.032 250 S CA 1.004 59.195 58.200 -0.015 0.000 1.005 250 S CB -0.309 62.887 63.200 -0.007 0.000 0.867 250 S HN 0.070 nan 8.310 nan 0.000 0.449 251 V N 2.307 122.201 119.914 -0.033 0.000 2.407 251 V HA -0.117 4.004 4.120 0.000 0.000 0.248 251 V C 2.858 178.932 176.094 -0.032 0.000 1.055 251 V CA 1.696 63.973 62.300 -0.038 0.000 1.049 251 V CB -1.399 30.394 31.823 -0.050 0.000 0.662 251 V HN 0.609 nan 8.190 nan 0.000 0.455 252 A N -0.336 122.465 122.820 -0.032 0.000 1.933 252 A HA -0.252 4.069 4.320 0.000 0.000 0.218 252 A C 2.385 179.960 177.584 -0.015 0.000 1.175 252 A CA 2.130 54.154 52.037 -0.022 0.000 0.628 252 A CB -0.433 18.555 19.000 -0.020 0.000 0.814 252 A HN 0.491 nan 8.150 nan 0.000 0.444 253 K N -0.507 119.884 120.400 -0.014 0.000 2.031 253 K HA -0.132 4.189 4.320 0.000 0.000 0.205 253 K C 2.208 178.803 176.600 -0.009 0.000 1.049 253 K CA 1.989 58.270 56.287 -0.009 0.000 0.939 253 K CB -0.322 32.174 32.500 -0.007 0.000 0.717 253 K HN 0.618 nan 8.250 nan 0.000 0.438 254 T N -3.338 111.208 114.554 -0.013 0.000 2.978 254 T HA 0.103 4.453 4.350 0.000 0.000 0.262 254 T C 1.562 176.253 174.700 -0.014 0.000 1.063 254 T CA 1.163 63.255 62.100 -0.013 0.000 1.140 254 T CB -0.108 68.750 68.868 -0.016 0.000 0.886 254 T HN 0.440 nan 8.240 nan 0.000 0.470 255 G N 2.527 111.315 108.800 -0.020 0.000 2.212 255 G HA2 -0.269 3.691 3.960 0.000 0.000 0.266 255 G HA3 -0.269 3.691 3.960 0.000 0.000 0.266 255 G C 0.218 175.096 174.900 -0.035 0.000 0.978 255 G CA 0.288 45.375 45.100 -0.022 0.000 0.632 255 G HN 0.982 nan 8.290 nan 0.000 0.537 256 R N -0.948 119.529 120.500 -0.038 0.000 2.604 256 R HA 0.802 5.142 4.340 0.000 0.000 0.281 256 R C -1.661 174.606 176.300 -0.055 0.000 1.020 256 R CA -0.660 55.408 56.100 -0.053 0.000 0.899 256 R CB 2.282 32.559 30.300 -0.039 0.000 1.205 256 R HN 0.728 nan 8.270 nan 0.000 0.450 257 V N 2.148 122.018 119.914 -0.073 0.000 2.841 257 V HA 0.619 4.740 4.120 0.000 0.000 0.310 257 V C -1.408 174.636 176.094 -0.082 0.000 1.090 257 V CA -0.718 61.540 62.300 -0.071 0.000 0.930 257 V CB 2.453 34.231 31.823 -0.076 0.000 1.014 257 V HN 0.619 nan 8.190 nan 0.000 0.425 258 V N 7.074 126.943 119.914 -0.076 0.000 2.483 258 V HA 0.542 4.662 4.120 0.000 0.000 0.297 258 V C -0.794 175.247 176.094 -0.089 0.000 1.027 258 V CA -0.533 61.717 62.300 -0.083 0.000 0.855 258 V CB 1.608 33.389 31.823 -0.070 0.000 0.995 258 V HN 0.743 nan 8.190 nan 0.000 0.424 259 L N 5.977 127.134 121.223 -0.109 0.000 2.295 259 L HA 0.722 5.063 4.340 0.000 0.000 0.285 259 L C -0.274 176.521 176.870 -0.126 0.000 1.035 259 L CA -0.292 54.478 54.840 -0.118 0.000 0.806 259 L CB 1.759 43.726 42.059 -0.152 0.000 1.214 259 L HN 0.375 nan 8.230 nan 0.000 0.426 260 V N 1.519 121.356 119.914 -0.128 0.000 2.604 260 V HA 0.865 4.985 4.120 0.000 0.000 0.305 260 V C -0.229 175.722 176.094 -0.238 0.000 1.043 260 V CA -0.403 61.798 62.300 -0.165 0.000 0.888 260 V CB 1.795 33.529 31.823 -0.147 0.000 0.995 260 V HN 0.795 nan 8.190 nan 0.000 0.429 261 S N 1.355 116.907 115.700 -0.248 0.000 2.567 261 S HA 0.327 4.798 4.470 0.000 0.000 0.270 261 S C -0.328 174.149 174.600 -0.205 0.000 1.152 261 S CA -0.098 57.913 58.200 -0.315 0.000 0.835 261 S CB 2.058 65.116 63.200 -0.237 0.000 1.115 261 S HN 0.979 nan 8.310 nan 0.000 0.459 262 D N 1.733 122.047 120.400 -0.143 0.000 2.349 262 D HA 0.247 4.888 4.640 0.000 0.000 0.214 262 D C 0.710 177.069 176.300 0.098 0.000 1.063 262 D CA 0.045 54.036 54.000 -0.016 0.000 0.847 262 D CB 0.034 40.886 40.800 0.086 0.000 0.933 262 D HN 0.591 nan 8.370 nan 0.000 0.513 263 A N 1.356 124.206 122.820 0.050 0.000 2.371 263 A HA 0.457 4.777 4.320 0.000 0.000 0.257 263 A C -2.370 175.252 177.584 0.063 0.000 1.089 263 A CA -1.119 50.976 52.037 0.098 0.000 0.794 263 A CB -0.101 18.959 19.000 0.100 0.000 1.029 263 A HN 0.007 nan 8.150 nan 0.000 0.488 264 P HA -0.006 nan 4.420 nan 0.000 0.265 264 P C 0.914 178.227 177.300 0.021 0.000 1.187 264 P CA 0.045 63.195 63.100 0.083 0.000 0.766 264 P CB 0.450 32.205 31.700 0.091 0.000 0.820 265 R N 3.020 123.525 120.500 0.009 0.000 2.088 265 R HA -0.167 4.174 4.340 0.000 0.000 0.232 265 R C 0.256 176.540 176.300 -0.026 0.000 1.136 265 R CA 1.301 57.387 56.100 -0.024 0.000 0.926 265 R CB -0.738 29.555 30.300 -0.011 0.000 0.837 265 R HN 0.586 nan 8.270 nan 0.000 0.429 266 H N -0.259 118.781 119.070 -0.049 0.000 3.187 266 H HA 0.060 4.616 4.556 0.000 0.000 0.286 266 H C 0.444 175.724 175.328 -0.079 0.000 0.944 266 H CA 0.979 56.992 56.048 -0.057 0.000 1.429 266 H CB 0.539 30.274 29.762 -0.046 0.000 1.483 266 H HN 0.556 nan 8.280 nan 0.000 0.555 267 A N 2.672 125.452 122.820 -0.067 0.000 2.832 267 A HA -0.238 4.083 4.320 0.000 0.000 0.280 267 A C 1.141 178.674 177.584 -0.086 0.000 1.464 267 A CA 0.770 52.755 52.037 -0.086 0.000 0.804 267 A CB -2.195 16.750 19.000 -0.091 0.000 1.020 267 A HN 0.808 nan 8.150 nan 0.000 0.563 268 S N -1.677 113.980 115.700 -0.072 0.000 2.655 268 S HA 0.645 5.115 4.470 0.000 0.000 0.265 268 S C 0.784 175.382 174.600 -0.003 0.000 1.240 268 S CA 0.130 58.312 58.200 -0.031 0.000 0.986 268 S CB 0.558 63.745 63.200 -0.021 0.000 0.985 268 S HN 1.361 nan 8.310 nan 0.000 0.562 269 F N 1.448 121.353 119.950 -0.075 0.000 2.134 269 F HA -0.062 4.465 4.527 0.000 0.000 0.299 269 F C 2.084 177.795 175.800 -0.150 0.000 1.097 269 F CA 1.715 59.650 58.000 -0.107 0.000 1.264 269 F CB -0.889 38.046 39.000 -0.109 0.000 1.001 269 F HN 0.450 nan 8.300 nan 0.000 0.479 270 V N -2.260 117.475 119.914 -0.299 0.000 2.515 270 V HA -0.165 3.955 4.120 0.000 0.000 0.250 270 V C 2.220 178.085 176.094 -0.380 0.000 1.058 270 V CA 1.989 64.037 62.300 -0.420 0.000 1.064 270 V CB -1.437 30.279 31.823 -0.180 0.000 0.675 270 V HN 0.311 nan 8.190 nan 0.000 0.461 271 S N 0.473 116.015 115.700 -0.264 0.000 2.399 271 S HA -0.181 4.289 4.470 0.000 0.000 0.231 271 S C 1.915 176.374 174.600 -0.234 0.000 1.022 271 S CA 1.824 59.893 58.200 -0.218 0.000 0.983 271 S CB -0.347 62.750 63.200 -0.172 0.000 0.803 271 S HN 0.811 nan 8.310 nan 0.000 0.480 272 E N 1.533 121.559 120.200 -0.289 0.000 2.047 272 E HA -0.084 4.266 4.350 0.000 0.000 0.191 272 E C 1.872 178.269 176.600 -0.338 0.000 0.987 272 E CA 1.203 57.457 56.400 -0.243 0.000 0.799 272 E CB -0.477 29.107 29.700 -0.194 0.000 0.752 272 E HN 0.253 nan 8.360 nan 0.000 0.449 273 V N 1.030 120.526 119.914 -0.698 0.000 2.343 273 V HA -0.236 3.884 4.120 0.000 0.000 0.247 273 V C 2.427 178.310 176.094 -0.352 0.000 1.051 273 V CA 1.810 63.644 62.300 -0.778 0.000 1.036 273 V CB -1.057 30.113 31.823 -1.088 0.000 0.654 273 V HN 0.454 nan 8.190 nan 0.000 0.451 274 A N 0.131 122.768 122.820 -0.304 0.000 1.902 274 A HA -0.132 4.189 4.320 0.000 0.000 0.217 274 A C 2.427 179.942 177.584 -0.116 0.000 1.181 274 A CA 2.154 54.078 52.037 -0.188 0.000 0.623 274 A CB -0.816 18.075 19.000 -0.182 0.000 0.818 274 A HN 0.574 nan 8.150 nan 0.000 0.443 275 A N -1.153 121.605 122.820 -0.104 0.000 1.933 275 A HA -0.062 4.258 4.320 0.000 0.000 0.218 275 A C 2.280 179.871 177.584 0.012 0.000 1.175 275 A CA 2.234 54.243 52.037 -0.046 0.000 0.628 275 A CB -1.133 17.843 19.000 -0.039 0.000 0.814 275 A HN 0.437 nan 8.150 nan 0.000 0.444 276 T N 0.202 114.787 114.554 0.053 0.000 2.777 276 T HA -0.033 4.318 4.350 0.000 0.000 0.266 276 T C 1.787 176.570 174.700 0.139 0.000 1.040 276 T CA 1.354 63.558 62.100 0.174 0.000 1.141 276 T CB -0.354 68.754 68.868 0.399 0.000 0.868 276 T HN 0.423 nan 8.240 nan 0.000 0.444 277 I N 1.403 122.010 120.570 0.062 0.000 2.179 277 I HA -0.189 3.982 4.170 0.000 0.000 0.242 277 I C 2.919 179.039 176.117 0.004 0.000 1.088 277 I CA 1.151 62.459 61.300 0.015 0.000 1.357 277 I CB -0.454 37.521 38.000 -0.042 0.000 1.051 277 I HN 0.194 nan 8.210 nan 0.000 0.409 278 A N 0.225 123.039 122.820 -0.011 0.000 1.902 278 A HA -0.272 4.048 4.320 0.000 0.000 0.217 278 A C 2.309 179.898 177.584 0.009 0.000 1.181 278 A CA 2.013 54.041 52.037 -0.016 0.000 0.623 278 A CB -0.624 18.357 19.000 -0.031 0.000 0.818 278 A HN 0.524 nan 8.150 nan 0.000 0.443 279 E N -0.657 119.562 120.200 0.031 0.000 2.107 279 E HA -0.193 4.158 4.350 0.000 0.000 0.191 279 E C 0.830 177.464 176.600 0.058 0.000 0.982 279 E CA 1.401 57.828 56.400 0.044 0.000 0.809 279 E CB 0.000 29.735 29.700 0.058 0.000 0.756 279 E HN 0.534 nan 8.360 nan 0.000 0.459 280 D N -0.435 120.014 120.400 0.082 0.000 2.338 280 D HA 0.088 4.728 4.640 0.000 0.000 0.208 280 D C 0.885 177.221 176.300 0.061 0.000 0.997 280 D CA 0.449 54.508 54.000 0.098 0.000 0.880 280 D CB 0.524 41.440 40.800 0.195 0.000 0.980 280 D HN 0.185 nan 8.370 nan 0.000 0.509 281 L N 1.182 122.424 121.223 0.032 0.000 3.218 281 L HA 0.209 4.549 4.340 0.000 0.000 0.279 281 L C 1.235 178.103 176.870 -0.002 0.000 1.287 281 L CA -0.102 54.743 54.840 0.008 0.000 1.024 281 L CB 0.820 42.870 42.059 -0.013 0.000 1.409 281 L HN -0.055 nan 8.230 nan 0.000 0.580 282 L N 1.331 122.555 121.223 0.002 0.000 2.043 282 L HA -0.247 4.093 4.340 0.000 0.000 0.212 282 L C 2.334 179.201 176.870 -0.004 0.000 1.075 282 L CA 2.353 57.189 54.840 -0.006 0.000 0.752 282 L CB -0.320 41.740 42.059 0.001 0.000 0.891 282 L HN 0.517 nan 8.230 nan 0.000 0.432 283 D N -1.403 118.998 120.400 0.003 0.000 2.264 283 D HA -0.221 4.419 4.640 0.000 0.000 0.208 283 D C 1.606 177.907 176.300 0.001 0.000 0.966 283 D CA 1.047 55.050 54.000 0.005 0.000 0.864 283 D CB -0.238 40.568 40.800 0.009 0.000 0.933 283 D HN 0.375 nan 8.370 nan 0.000 0.499 284 M N 0.140 119.737 119.600 -0.005 0.000 2.428 284 M HA 0.245 4.725 4.480 0.000 0.000 0.239 284 M C 0.556 176.846 176.300 -0.017 0.000 1.121 284 M CA -0.098 55.197 55.300 -0.009 0.000 1.019 284 M CB 0.163 32.756 32.600 -0.012 0.000 1.485 284 M HN -0.051 nan 8.290 nan 0.000 0.484 285 L N 1.109 122.317 121.223 -0.024 0.000 2.281 285 L HA 0.204 4.544 4.340 0.000 0.000 0.285 285 L C 1.095 177.946 176.870 -0.032 0.000 1.074 285 L CA -0.224 54.590 54.840 -0.044 0.000 0.817 285 L CB 0.937 42.956 42.059 -0.068 0.000 1.168 285 L HN 0.176 nan 8.230 nan 0.000 0.434 286 L N 3.427 124.633 121.223 -0.029 0.000 2.585 286 L HA 0.391 4.731 4.340 0.000 0.000 0.226 286 L C 0.624 177.497 176.870 0.004 0.000 1.113 286 L CA 0.081 54.931 54.840 0.017 0.000 0.876 286 L CB 0.165 42.241 42.059 0.028 0.000 1.072 286 L HN 0.726 nan 8.230 nan 0.000 0.468 287 A N -0.699 122.023 122.820 -0.162 0.000 2.606 287 A HA 0.703 5.023 4.320 0.000 0.000 0.293 287 A C -2.779 174.522 177.584 -0.471 0.000 1.082 287 A CA -1.066 50.688 52.037 -0.473 0.000 0.685 287 A CB 0.870 19.724 19.000 -0.243 0.000 1.284 287 A HN -0.220 nan 8.150 nan 0.000 0.408 288 P HA 0.377 nan 4.420 nan 0.000 0.271 288 P C -2.600 174.561 177.300 -0.231 0.000 1.218 288 P CA -0.811 62.068 63.100 -0.369 0.000 0.780 288 P CB -0.127 31.360 31.700 -0.355 0.000 0.901 289 P HA 0.179 nan 4.420 nan 0.000 0.270 289 P C -0.485 176.737 177.300 -0.130 0.000 1.242 289 P CA 0.509 63.527 63.100 -0.137 0.000 0.768 289 P CB 0.121 31.748 31.700 -0.123 0.000 0.820 290 I N 4.580 125.078 120.570 -0.120 0.000 2.336 290 I HA 0.326 4.496 4.170 0.000 0.000 0.292 290 I C 0.795 176.846 176.117 -0.110 0.000 0.991 290 I CA -0.651 60.585 61.300 -0.106 0.000 1.227 290 I CB 1.266 39.213 38.000 -0.088 0.000 1.366 290 I HN 0.121 nan 8.210 nan 0.000 0.466 291 R N 5.094 125.526 120.500 -0.114 0.000 2.338 291 R HA 0.581 4.921 4.340 0.000 0.000 0.317 291 R C -1.170 175.051 176.300 -0.131 0.000 0.968 291 R CA -0.668 55.355 56.100 -0.129 0.000 0.849 291 R CB 2.096 32.312 30.300 -0.139 0.000 1.128 291 R HN 0.335 nan 8.270 nan 0.000 0.448 292 V N 3.671 123.497 119.914 -0.148 0.000 2.313 292 V HA 0.341 4.461 4.120 0.000 0.000 0.278 292 V C 0.194 176.153 176.094 -0.225 0.000 1.017 292 V CA -0.390 61.804 62.300 -0.177 0.000 0.823 292 V CB 1.153 32.884 31.823 -0.154 0.000 1.010 292 V HN 0.995 nan 8.190 nan 0.000 0.443 293 T N 1.600 115.980 114.554 -0.290 0.000 2.831 293 T HA 0.757 5.107 4.350 0.000 0.000 0.287 293 T C 0.350 174.725 174.700 -0.542 0.000 1.070 293 T CA -0.289 61.622 62.100 -0.314 0.000 1.010 293 T CB 1.662 70.402 68.868 -0.214 0.000 1.264 293 T HN 0.739 nan 8.240 nan 0.000 0.532 294 G N -0.148 108.378 108.800 -0.456 0.000 2.594 294 G HA2 0.481 4.441 3.960 0.000 0.000 0.243 294 G HA3 0.481 4.441 3.960 0.000 0.000 0.243 294 G C -0.641 173.808 174.900 -0.750 0.000 1.229 294 G CA -0.593 44.026 45.100 -0.802 0.000 0.843 294 G HN 0.483 nan 8.290 nan 0.000 0.578 295 F N -0.631 118.842 119.950 -0.794 0.000 2.403 295 F HA 0.171 4.698 4.527 0.000 0.000 0.320 295 F C 1.192 176.992 175.800 0.000 0.000 1.176 295 F CA -0.571 57.258 58.000 -0.285 0.000 1.206 295 F CB 0.728 39.570 39.000 -0.263 0.000 1.235 295 F HN 0.281 nan 8.300 nan 0.000 0.565 296 D N 1.175 121.710 120.400 0.225 0.000 2.801 296 D HA 0.093 4.734 4.640 0.000 0.000 0.232 296 D C 0.169 176.529 176.300 0.099 0.000 1.128 296 D CA 0.308 54.388 54.000 0.132 0.000 1.003 296 D CB -0.318 40.523 40.800 0.068 0.000 1.110 296 D HN 0.588 nan 8.370 nan 0.000 0.477 297 T N -2.805 111.849 114.554 0.167 0.000 2.864 297 T HA 0.588 4.938 4.350 0.000 0.000 0.299 297 T C -2.930 171.773 174.700 0.005 0.000 1.166 297 T CA -1.999 60.149 62.100 0.080 0.000 1.007 297 T CB 2.105 71.044 68.868 0.119 0.000 1.219 297 T HN -0.267 nan 8.240 nan 0.000 0.506 298 P HA 0.246 nan 4.420 nan 0.000 0.272 298 P C -1.183 175.938 177.300 -0.299 0.000 1.230 298 P CA -0.445 62.470 63.100 -0.308 0.000 0.788 298 P CB 0.079 31.406 31.700 -0.623 0.000 0.949 299 Y N 4.102 124.166 120.300 -0.393 0.000 2.605 299 Y HA 0.112 4.663 4.550 0.000 0.000 0.336 299 Y C -1.851 174.023 175.900 -0.044 0.000 1.111 299 Y CA -1.819 56.022 58.100 -0.432 0.000 1.422 299 Y CB -0.171 38.066 38.460 -0.371 0.000 1.193 299 Y HN 0.259 nan 8.280 nan 0.000 0.526 300 P HA -0.016 nan 4.420 nan 0.000 0.279 300 P C -0.283 177.213 177.300 0.326 0.000 1.239 300 P CA -0.003 63.239 63.100 0.236 0.000 0.789 300 P CB 1.290 33.062 31.700 0.119 0.000 0.933 301 Y N 4.325 124.725 120.300 0.168 0.000 2.153 301 Y HA -0.031 4.519 4.550 0.000 0.000 0.289 301 Y C 2.601 178.569 175.900 0.112 0.000 1.119 301 Y CA 2.210 60.385 58.100 0.124 0.000 1.116 301 Y CB -1.138 37.344 38.460 0.036 0.000 1.004 301 Y HN 0.446 nan 8.280 nan 0.000 0.501 302 A N 0.196 123.039 122.820 0.038 0.000 1.892 302 A HA -0.259 4.062 4.320 0.000 0.000 0.218 302 A C 1.717 179.264 177.584 -0.062 0.000 1.188 302 A CA 2.112 54.110 52.037 -0.066 0.000 0.631 302 A CB -0.781 18.257 19.000 0.063 0.000 0.822 302 A HN 0.627 nan 8.150 nan 0.000 0.447 303 Q N -0.306 119.505 119.800 0.019 0.000 2.225 303 Q HA 0.178 4.518 4.340 0.000 0.000 0.222 303 Q C 0.820 176.870 176.000 0.083 0.000 0.887 303 Q CA 0.408 56.238 55.803 0.045 0.000 0.958 303 Q CB 0.056 28.834 28.738 0.066 0.000 1.058 303 Q HN 0.727 nan 8.270 nan 0.000 0.459 304 D N 1.054 121.496 120.400 0.071 0.000 2.154 304 D HA -0.234 4.406 4.640 0.000 0.000 0.190 304 D C 1.168 177.589 176.300 0.201 0.000 1.003 304 D CA 1.386 55.506 54.000 0.200 0.000 0.849 304 D CB 0.398 41.261 40.800 0.105 0.000 0.942 304 D HN -0.041 nan 8.370 nan 0.000 0.446 305 K N -0.352 120.113 120.400 0.108 0.000 2.486 305 K HA 0.068 4.388 4.320 0.000 0.000 0.194 305 K C 1.842 178.497 176.600 0.092 0.000 1.033 305 K CA 0.205 56.549 56.287 0.096 0.000 1.004 305 K CB 0.064 32.595 32.500 0.053 0.000 0.798 305 K HN 0.389 nan 8.250 nan 0.000 0.495 306 L N -1.163 120.124 121.223 0.108 0.000 2.408 306 L HA 0.021 4.361 4.340 0.000 0.000 0.215 306 L C 2.127 179.104 176.870 0.179 0.000 1.081 306 L CA 0.292 55.202 54.840 0.117 0.000 0.840 306 L CB -0.229 41.888 42.059 0.098 0.000 1.002 306 L HN 0.014 nan 8.230 nan 0.000 0.468 307 Y N 1.143 121.465 120.300 0.035 0.000 2.206 307 Y HA -0.036 4.515 4.550 0.000 0.000 0.292 307 Y C 1.079 176.876 175.900 -0.172 0.000 1.123 307 Y CA 0.195 58.260 58.100 -0.059 0.000 1.142 307 Y CB 0.120 38.333 38.460 -0.412 0.000 1.006 307 Y HN 0.004 nan 8.280 nan 0.000 0.518 308 L N 3.356 124.675 121.223 0.161 0.000 2.499 308 L HA 0.236 4.577 4.340 0.000 0.000 0.273 308 L C -2.531 174.301 176.870 -0.063 0.000 1.195 308 L CA -1.676 53.227 54.840 0.105 0.000 0.882 308 L CB 0.025 42.198 42.059 0.190 0.000 1.133 308 L HN -0.018 nan 8.230 nan 0.000 0.483 309 P HA 0.064 nan 4.420 nan 0.000 0.261 309 P C -0.920 176.331 177.300 -0.082 0.000 1.183 309 P CA 0.091 63.091 63.100 -0.166 0.000 0.761 309 P CB 0.243 31.831 31.700 -0.188 0.000 0.785 310 T N -0.876 113.641 114.554 -0.062 0.000 2.927 310 T HA 0.211 4.561 4.350 0.000 0.000 0.281 310 T C 1.301 175.979 174.700 -0.036 0.000 0.998 310 T CA -0.777 61.304 62.100 -0.031 0.000 1.019 310 T CB 0.550 69.412 68.868 -0.011 0.000 1.061 310 T HN -0.008 nan 8.240 nan 0.000 0.518 311 V N 1.587 121.487 119.914 -0.024 0.000 2.332 311 V HA -0.197 3.923 4.120 0.000 0.000 0.248 311 V C 2.961 179.041 176.094 -0.023 0.000 1.055 311 V CA 2.540 64.825 62.300 -0.025 0.000 1.038 311 V CB -1.439 30.374 31.823 -0.016 0.000 0.651 311 V HN 1.103 nan 8.190 nan 0.000 0.450 312 T N -0.364 114.180 114.554 -0.017 0.000 2.684 312 T HA -0.276 4.074 4.350 0.000 0.000 0.267 312 T C 2.057 176.746 174.700 -0.019 0.000 1.036 312 T CA 2.011 64.103 62.100 -0.013 0.000 1.148 312 T CB -0.285 68.579 68.868 -0.006 0.000 0.863 312 T HN 0.362 nan 8.240 nan 0.000 0.436 313 R N 0.860 121.345 120.500 -0.025 0.000 2.083 313 R HA -0.005 4.335 4.340 0.000 0.000 0.237 313 R C 2.282 178.554 176.300 -0.047 0.000 1.137 313 R CA 1.451 57.530 56.100 -0.035 0.000 0.951 313 R CB -0.648 29.617 30.300 -0.058 0.000 0.851 313 R HN 0.440 nan 8.270 nan 0.000 0.434 314 I N 0.122 120.659 120.570 -0.054 0.000 2.252 314 I HA -0.265 3.906 4.170 0.000 0.000 0.245 314 I C 2.027 178.119 176.117 -0.041 0.000 1.102 314 I CA 1.093 62.359 61.300 -0.057 0.000 1.385 314 I CB -0.242 37.722 38.000 -0.059 0.000 1.064 314 I HN 0.208 nan 8.210 nan 0.000 0.414 315 L N 0.465 121.670 121.223 -0.031 0.000 2.093 315 L HA -0.187 4.153 4.340 0.000 0.000 0.208 315 L C 2.271 179.130 176.870 -0.018 0.000 1.085 315 L CA 1.070 55.897 54.840 -0.022 0.000 0.755 315 L CB -0.692 41.357 42.059 -0.016 0.000 0.904 315 L HN 0.320 nan 8.230 nan 0.000 0.435 316 N N 0.421 119.110 118.700 -0.018 0.000 2.120 316 N HA -0.141 4.599 4.740 0.000 0.000 0.188 316 N C 1.886 177.387 175.510 -0.014 0.000 1.024 316 N CA 1.534 54.577 53.050 -0.012 0.000 0.852 316 N CB -0.272 38.209 38.487 -0.010 0.000 1.003 316 N HN 0.298 nan 8.380 nan 0.000 0.424 317 A N 0.925 123.729 122.820 -0.026 0.000 1.898 317 A HA 0.058 4.378 4.320 0.000 0.000 0.216 317 A C 2.360 179.928 177.584 -0.027 0.000 1.181 317 A CA 1.832 53.850 52.037 -0.032 0.000 0.620 317 A CB -0.826 18.143 19.000 -0.052 0.000 0.819 317 A HN 0.304 nan 8.150 nan 0.000 0.442 318 A N -0.068 122.736 122.820 -0.027 0.000 1.908 318 A HA -0.201 4.119 4.320 0.000 0.000 0.218 318 A C 2.145 179.725 177.584 -0.008 0.000 1.181 318 A CA 2.074 54.098 52.037 -0.021 0.000 0.627 318 A CB -0.495 18.492 19.000 -0.021 0.000 0.818 318 A HN 0.562 nan 8.150 nan 0.000 0.445 319 K N -0.384 120.013 120.400 -0.004 0.000 2.057 319 K HA -0.171 4.150 4.320 0.000 0.000 0.207 319 K C 2.265 178.877 176.600 0.019 0.000 1.049 319 K CA 1.420 57.711 56.287 0.006 0.000 0.931 319 K CB -0.186 32.316 32.500 0.003 0.000 0.714 319 K HN 0.472 nan 8.250 nan 0.000 0.440 320 R N -0.115 120.397 120.500 0.020 0.000 2.081 320 R HA -0.099 4.242 4.340 0.000 0.000 0.235 320 R C 2.412 178.753 176.300 0.069 0.000 1.131 320 R CA 1.260 57.387 56.100 0.045 0.000 0.960 320 R CB -0.352 29.967 30.300 0.032 0.000 0.856 320 R HN 0.237 nan 8.270 nan 0.000 0.436 321 A N 1.227 124.061 122.820 0.023 0.000 1.930 321 A HA -0.074 4.246 4.320 0.000 0.000 0.217 321 A C 2.189 179.798 177.584 0.042 0.000 1.175 321 A CA 1.001 53.041 52.037 0.005 0.000 0.627 321 A CB -0.386 18.593 19.000 -0.035 0.000 0.815 321 A HN 0.150 nan 8.150 nan 0.000 0.443 322 L N -0.663 120.581 121.223 0.034 0.000 2.109 322 L HA -0.112 4.229 4.340 0.000 0.000 0.207 322 L C 1.453 178.355 176.870 0.053 0.000 1.086 322 L CA 1.164 56.025 54.840 0.034 0.000 0.760 322 L CB -0.417 41.652 42.059 0.016 0.000 0.910 322 L HN 0.244 nan 8.230 nan 0.000 0.437 323 D N -1.565 118.870 120.400 0.059 0.000 2.347 323 D HA -0.061 4.579 4.640 0.000 0.000 0.213 323 D C 0.697 177.038 176.300 0.068 0.000 0.985 323 D CA 0.226 54.255 54.000 0.048 0.000 0.879 323 D CB -0.041 40.776 40.800 0.027 0.000 0.919 323 D HN 0.127 nan 8.370 nan 0.000 0.526 324 Y N 0.000 120.291 120.300 -0.014 0.000 2.660 324 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 324 Y CA 0.000 58.092 58.100 -0.014 0.000 1.940 324 Y CB 0.000 38.450 38.460 -0.016 0.000 1.050 324 Y HN 0.000 nan 8.280 nan 0.000 0.758