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 2dti_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLGLKTSIIG RRVIYFQEIT STNEFAKTSY LEEGTVIVAD KQTMGHGRLN DATA SEQUENCE RKWESPEGGL WLSIVLSPKV PQKDLPKIVF LGAVGVVETL KEFSIDGRIK DATA SEQUENCE WPNDVLVNYK KIAGVLVEGK GDKIVLGIGL NVNNKVPNGA TSMKLELGSE DATA SEQUENCE VPLLSVFRSL ITNLDRLYLN FLKNPMDILN LVRDNMILGV RVKILGDGSF DATA SEQUENCE EGIAEDIDDF GRLIIRLDSG EVKKVIYGDV SLRFL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 L N 1.382 122.603 121.223 -0.004 0.000 2.270 2 L HA 0.451 4.790 4.340 -0.001 0.000 0.210 2 L C 1.513 178.400 176.870 0.030 0.000 1.104 2 L CA 1.093 55.938 54.840 0.009 0.000 0.804 2 L CB -0.313 41.762 42.059 0.027 0.000 0.937 2 L HN 0.874 nan 8.230 nan 0.000 0.450 3 G N 1.190 110.006 108.800 0.028 0.000 2.249 3 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.273 3 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.273 3 G C 0.241 175.165 174.900 0.041 0.000 1.036 3 G CA -0.067 45.051 45.100 0.029 0.000 0.824 3 G HN 0.240 nan 8.290 nan 0.000 0.504 4 L N -0.768 120.489 121.223 0.056 0.000 2.456 4 L HA 0.320 4.660 4.340 -0.001 0.000 0.272 4 L C 1.057 177.953 176.870 0.043 0.000 1.189 4 L CA -0.085 54.793 54.840 0.062 0.000 0.846 4 L CB 0.521 42.633 42.059 0.088 0.000 1.111 4 L HN -0.103 nan 8.230 nan 0.000 0.475 5 K N 1.080 121.501 120.400 0.034 0.000 2.618 5 K HA 0.143 4.462 4.320 -0.001 0.000 0.207 5 K C 0.321 176.937 176.600 0.027 0.000 1.058 5 K CA -0.143 56.161 56.287 0.028 0.000 1.086 5 K CB 0.385 32.899 32.500 0.023 0.000 0.827 5 K HN 0.724 nan 8.250 nan 0.000 0.481 6 T N -1.748 112.823 114.554 0.027 0.000 2.860 6 T HA 0.148 4.497 4.350 -0.001 0.000 0.299 6 T C 1.262 175.983 174.700 0.036 0.000 1.045 6 T CA 0.085 62.201 62.100 0.027 0.000 1.071 6 T CB 1.043 69.921 68.868 0.016 0.000 0.985 6 T HN 0.073 nan 8.240 nan 0.000 0.537 7 S N 2.004 117.732 115.700 0.046 0.000 2.371 7 S HA 0.176 4.645 4.470 -0.001 0.000 0.221 7 S C 1.563 176.202 174.600 0.066 0.000 1.036 7 S CA 0.683 58.915 58.200 0.054 0.000 0.965 7 S CB -0.227 63.008 63.200 0.059 0.000 0.845 7 S HN 0.740 nan 8.310 nan 0.000 0.475 8 I N -0.279 120.342 120.570 0.084 0.000 3.669 8 I HA 0.261 4.431 4.170 -0.001 0.000 0.255 8 I C -0.393 175.749 176.117 0.042 0.000 1.144 8 I CA -0.020 61.335 61.300 0.092 0.000 1.447 8 I CB 0.202 38.317 38.000 0.191 0.000 1.622 8 I HN 0.013 nan 8.210 nan 0.000 0.435 9 I N 2.967 123.549 120.570 0.020 0.000 2.574 9 I HA 0.152 4.321 4.170 -0.001 0.000 0.291 9 I C 0.909 177.011 176.117 -0.026 0.000 1.131 9 I CA 0.756 62.028 61.300 -0.046 0.000 1.352 9 I CB -0.112 37.831 38.000 -0.095 0.000 1.431 9 I HN 0.582 nan 8.210 nan 0.000 0.543 10 G N 4.834 113.634 108.800 -0.000 0.000 2.175 10 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.182 10 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.182 10 G C 1.005 175.939 174.900 0.057 0.000 1.003 10 G CA 0.011 45.133 45.100 0.038 0.000 0.666 10 G HN 0.610 nan 8.290 nan 0.000 0.506 11 R N 0.033 120.559 120.500 0.044 0.000 2.120 11 R HA 0.109 4.448 4.340 -0.001 0.000 0.234 11 R C 1.009 177.341 176.300 0.053 0.000 1.123 11 R CA 1.381 57.508 56.100 0.046 0.000 0.975 11 R CB 0.004 30.328 30.300 0.040 0.000 0.866 11 R HN 0.463 nan 8.270 nan 0.000 0.446 12 R N -0.865 119.671 120.500 0.061 0.000 2.626 12 R HA 0.409 4.748 4.340 -0.001 0.000 0.274 12 R C -1.749 174.612 176.300 0.101 0.000 1.031 12 R CA -0.841 55.301 56.100 0.071 0.000 0.898 12 R CB 2.827 33.162 30.300 0.058 0.000 1.222 12 R HN -0.126 nan 8.270 nan 0.000 0.455 13 V N 3.849 123.831 119.914 0.114 0.000 2.638 13 V HA 0.498 4.617 4.120 -0.001 0.000 0.306 13 V C -0.394 175.777 176.094 0.129 0.000 1.052 13 V CA -0.693 61.700 62.300 0.155 0.000 0.885 13 V CB 2.274 34.216 31.823 0.198 0.000 0.999 13 V HN 0.627 nan 8.190 nan 0.000 0.424 14 I N 5.046 125.718 120.570 0.169 0.000 2.359 14 I HA 0.360 4.529 4.170 -0.001 0.000 0.284 14 I C -0.908 175.317 176.117 0.181 0.000 1.018 14 I CA -0.563 60.813 61.300 0.126 0.000 1.173 14 I CB 0.970 39.085 38.000 0.191 0.000 1.326 14 I HN 0.696 nan 8.210 nan 0.000 0.462 15 Y N 7.814 128.081 120.300 -0.056 0.000 2.352 15 Y HA 0.625 5.175 4.550 -0.000 0.000 0.326 15 Y C -1.471 174.364 175.900 -0.110 0.000 1.166 15 Y CA -0.495 57.605 58.100 0.000 0.000 1.182 15 Y CB 0.947 39.356 38.460 -0.084 0.000 1.216 15 Y HN 0.282 nan 8.280 nan 0.000 0.474 16 F N 3.251 122.520 119.950 -1.134 0.000 2.576 16 F HA 0.370 4.896 4.527 -0.001 0.000 0.313 16 F C 0.855 175.937 175.800 -1.196 0.000 1.078 16 F CA -0.826 56.597 58.000 -0.962 0.000 0.921 16 F CB 2.341 41.043 39.000 -0.497 0.000 1.232 16 F HN 0.570 nan 8.300 nan 0.000 0.459 17 Q N 0.397 119.895 119.800 -0.504 0.000 2.137 17 Q HA -0.018 4.321 4.340 -0.001 0.000 0.198 17 Q C 0.040 176.004 176.000 -0.059 0.000 0.960 17 Q CA 1.062 56.753 55.803 -0.186 0.000 0.847 17 Q CB 0.646 29.368 28.738 -0.027 0.000 0.915 17 Q HN 0.695 nan 8.270 nan 0.000 0.448 18 E N -0.352 119.828 120.200 -0.033 0.000 2.366 18 E HA 0.598 4.947 4.350 -0.001 0.000 0.278 18 E C -1.785 174.789 176.600 -0.043 0.000 0.923 18 E CA -0.433 55.959 56.400 -0.013 0.000 0.761 18 E CB 1.894 31.593 29.700 -0.002 0.000 1.231 18 E HN 0.076 nan 8.360 nan 0.000 0.443 19 I N 1.497 122.001 120.570 -0.111 0.000 3.149 19 I HA 0.251 4.420 4.170 -0.001 0.000 0.310 19 I C 0.790 176.819 176.117 -0.147 0.000 1.343 19 I CA -0.321 60.848 61.300 -0.219 0.000 0.955 19 I CB 2.191 39.852 38.000 -0.565 0.000 1.309 19 I HN 0.867 nan 8.210 nan 0.000 0.478 20 T N 0.019 114.495 114.554 -0.129 0.000 2.706 20 T HA 0.079 4.428 4.350 -0.001 0.000 0.255 20 T C 0.618 175.267 174.700 -0.085 0.000 1.048 20 T CA 0.775 62.829 62.100 -0.077 0.000 1.153 20 T CB -0.198 68.659 68.868 -0.017 0.000 0.865 20 T HN 0.503 nan 8.240 nan 0.000 0.414 21 S N 0.459 116.125 115.700 -0.056 0.000 2.603 21 S HA 0.423 4.892 4.470 -0.001 0.000 0.274 21 S C 0.854 175.437 174.600 -0.028 0.000 1.168 21 S CA -0.004 58.190 58.200 -0.011 0.000 0.963 21 S CB 1.533 64.831 63.200 0.163 0.000 1.078 21 S HN 0.539 nan 8.310 nan 0.000 0.477 22 T N 2.910 117.435 114.554 -0.048 0.000 2.867 22 T HA -0.079 4.270 4.350 -0.001 0.000 0.268 22 T C 1.437 176.169 174.700 0.054 0.000 1.057 22 T CA 1.572 63.651 62.100 -0.034 0.000 1.136 22 T CB -0.592 68.274 68.868 -0.003 0.000 0.874 22 T HN 0.535 nan 8.240 nan 0.000 0.466 23 N N 1.330 120.048 118.700 0.031 0.000 2.058 23 N HA -0.037 4.702 4.740 -0.001 0.000 0.191 23 N C 1.993 177.509 175.510 0.010 0.000 1.037 23 N CA 1.289 54.344 53.050 0.009 0.000 0.848 23 N CB -0.392 38.085 38.487 -0.017 0.000 1.021 23 N HN 0.345 nan 8.380 nan 0.000 0.422 24 E N -0.146 120.073 120.200 0.032 0.000 2.058 24 E HA -0.115 4.234 4.350 -0.001 0.000 0.194 24 E C 1.663 178.279 176.600 0.027 0.000 0.997 24 E CA 0.662 57.071 56.400 0.015 0.000 0.801 24 E CB -0.474 29.252 29.700 0.044 0.000 0.746 24 E HN 0.383 nan 8.360 nan 0.000 0.450 25 F N 0.607 120.520 119.950 -0.061 0.000 2.126 25 F HA -0.173 4.353 4.527 -0.001 0.000 0.299 25 F C 2.004 177.791 175.800 -0.022 0.000 1.096 25 F CA 1.650 59.619 58.000 -0.052 0.000 1.255 25 F CB -0.442 38.481 39.000 -0.127 0.000 0.997 25 F HN 0.043 nan 8.300 nan 0.000 0.479 26 A N -0.382 122.430 122.820 -0.014 0.000 2.067 26 A HA -0.146 4.173 4.320 -0.001 0.000 0.219 26 A C 2.207 179.700 177.584 -0.152 0.000 1.158 26 A CA 1.564 53.547 52.037 -0.090 0.000 0.661 26 A CB -0.600 18.407 19.000 0.012 0.000 0.801 26 A HN 0.475 nan 8.150 nan 0.000 0.452 27 K N -0.860 119.466 120.400 -0.123 0.000 2.098 27 K HA -0.066 4.253 4.320 -0.001 0.000 0.203 27 K C 2.229 178.757 176.600 -0.121 0.000 1.051 27 K CA 1.557 57.782 56.287 -0.104 0.000 0.957 27 K CB -0.086 32.368 32.500 -0.077 0.000 0.738 27 K HN 0.659 nan 8.250 nan 0.000 0.447 28 T N -1.456 113.003 114.554 -0.159 0.000 3.014 28 T HA 0.000 4.350 4.350 -0.001 0.000 0.263 28 T C 0.862 175.453 174.700 -0.182 0.000 1.078 28 T CA 0.161 62.175 62.100 -0.143 0.000 1.135 28 T CB -0.040 68.761 68.868 -0.112 0.000 0.895 28 T HN 0.029 nan 8.240 nan 0.000 0.480 29 S N 0.846 116.343 115.700 -0.338 0.000 2.475 29 S HA 0.506 4.976 4.470 -0.001 0.000 0.298 29 S C -0.766 173.733 174.600 -0.168 0.000 1.119 29 S CA -1.095 56.927 58.200 -0.298 0.000 1.085 29 S CB 0.730 63.571 63.200 -0.598 0.000 1.028 29 S HN 0.347 nan 8.310 nan 0.000 0.489 30 Y N 3.752 123.979 120.300 -0.122 0.000 2.632 30 Y HA 0.456 5.005 4.550 -0.001 0.000 0.329 30 Y C -0.756 175.115 175.900 -0.049 0.000 1.174 30 Y CA 0.034 58.094 58.100 -0.068 0.000 1.469 30 Y CB -0.014 38.424 38.460 -0.037 0.000 1.242 30 Y HN 0.661 nan 8.280 nan 0.000 0.540 31 L N 5.634 126.368 121.223 -0.816 0.000 2.465 31 L HA 0.377 4.716 4.340 -0.001 0.000 0.257 31 L C -0.871 175.606 176.870 -0.654 0.000 0.988 31 L CA -1.341 53.168 54.840 -0.552 0.000 0.827 31 L CB 2.495 44.415 42.059 -0.231 0.000 1.397 31 L HN 0.629 nan 8.230 nan 0.000 0.410 32 E N 0.336 120.320 120.200 -0.359 0.000 2.313 32 E HA 0.241 4.590 4.350 -0.001 0.000 0.272 32 E C -0.473 176.054 176.600 -0.121 0.000 1.038 32 E CA -0.766 55.508 56.400 -0.211 0.000 0.863 32 E CB 1.505 31.165 29.700 -0.067 0.000 1.060 32 E HN 0.533 nan 8.360 nan 0.000 0.402 33 E N 1.212 121.370 120.200 -0.071 0.000 2.534 33 E HA -0.011 4.339 4.350 -0.001 0.000 0.264 33 E C 0.736 177.316 176.600 -0.033 0.000 0.981 33 E CA 1.232 57.608 56.400 -0.040 0.000 0.948 33 E CB -0.064 29.652 29.700 0.027 0.000 0.934 33 E HN 0.841 nan 8.360 nan 0.000 0.459 34 G N 3.039 111.796 108.800 -0.070 0.000 2.225 34 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.254 34 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.254 34 G C 0.353 175.235 174.900 -0.030 0.000 0.988 34 G CA 0.345 45.411 45.100 -0.057 0.000 0.625 34 G HN 0.663 nan 8.290 nan 0.000 0.527 35 T N 1.244 115.783 114.554 -0.026 0.000 2.888 35 T HA 0.443 4.792 4.350 -0.001 0.000 0.301 35 T C 0.391 175.113 174.700 0.037 0.000 1.001 35 T CA 0.244 62.354 62.100 0.016 0.000 1.147 35 T CB 2.105 70.977 68.868 0.006 0.000 0.931 35 T HN 0.480 nan 8.240 nan 0.000 0.541 36 V N 5.427 125.398 119.914 0.094 0.000 2.398 36 V HA 0.369 4.488 4.120 -0.001 0.000 0.286 36 V C -0.074 176.140 176.094 0.199 0.000 1.026 36 V CA -0.903 61.477 62.300 0.132 0.000 0.868 36 V CB 1.415 33.351 31.823 0.188 0.000 0.982 36 V HN 0.700 nan 8.190 nan 0.000 0.443 37 I N 5.973 126.658 120.570 0.193 0.000 2.328 37 I HA 0.488 4.658 4.170 -0.001 0.000 0.287 37 I C -0.153 176.081 176.117 0.195 0.000 1.012 37 I CA -0.231 61.208 61.300 0.233 0.000 1.195 37 I CB 1.326 39.464 38.000 0.231 0.000 1.350 37 I HN 0.398 nan 8.210 nan 0.000 0.464 38 V N 6.110 126.166 119.914 0.235 0.000 2.789 38 V HA 0.959 5.078 4.120 -0.001 0.000 0.311 38 V C -0.950 175.254 176.094 0.184 0.000 1.073 38 V CA -0.285 62.143 62.300 0.214 0.000 0.921 38 V CB 2.056 34.027 31.823 0.247 0.000 1.009 38 V HN 0.871 nan 8.190 nan 0.000 0.426 39 A N 3.674 126.580 122.820 0.144 0.000 2.515 39 A HA 0.668 4.987 4.320 -0.001 0.000 0.298 39 A C 0.090 177.784 177.584 0.183 0.000 1.059 39 A CA -0.389 51.702 52.037 0.089 0.000 0.698 39 A CB 1.679 20.666 19.000 -0.021 0.000 1.289 39 A HN 0.807 nan 8.150 nan 0.000 0.404 40 D N 0.460 120.954 120.400 0.158 0.000 2.178 40 D HA -0.014 4.625 4.640 -0.001 0.000 0.202 40 D C 0.429 176.898 176.300 0.282 0.000 0.974 40 D CA 1.626 55.730 54.000 0.173 0.000 0.841 40 D CB 0.327 41.232 40.800 0.175 0.000 0.953 40 D HN 0.540 nan 8.370 nan 0.000 0.478 41 K N 0.196 120.757 120.400 0.269 0.000 2.525 41 K HA 0.213 4.532 4.320 -0.001 0.000 0.254 41 K C -1.379 175.289 176.600 0.112 0.000 0.934 41 K CA -0.486 55.955 56.287 0.257 0.000 0.802 41 K CB 1.746 34.326 32.500 0.134 0.000 1.295 41 K HN -0.214 nan 8.250 nan 0.000 0.433 42 Q N 1.784 121.583 119.800 -0.002 0.000 2.282 42 Q HA 0.195 4.535 4.340 -0.001 0.000 0.260 42 Q C 0.583 176.508 176.000 -0.125 0.000 0.964 42 Q CA -0.494 55.251 55.803 -0.097 0.000 0.880 42 Q CB 2.082 30.721 28.738 -0.164 0.000 1.286 42 Q HN 0.854 nan 8.270 nan 0.000 0.445 43 T N -1.342 113.147 114.554 -0.109 0.000 3.009 43 T HA 0.125 4.475 4.350 -0.001 0.000 0.258 43 T C 1.090 175.704 174.700 -0.143 0.000 1.063 43 T CA 0.526 62.563 62.100 -0.104 0.000 1.139 43 T CB 0.251 69.076 68.868 -0.071 0.000 0.890 43 T HN 0.463 nan 8.240 nan 0.000 0.471 44 M N 2.493 121.987 119.600 -0.176 0.000 3.109 44 M HA 0.374 4.853 4.480 -0.001 0.000 0.274 44 M C 0.664 176.673 176.300 -0.486 0.000 1.171 44 M CA -0.651 54.477 55.300 -0.286 0.000 0.856 44 M CB 0.538 33.014 32.600 -0.206 0.000 1.335 44 M HN 0.335 nan 8.290 nan 0.000 0.531 45 G N 0.955 109.557 108.800 -0.330 0.000 2.287 45 G HA2 0.008 3.967 3.960 -0.001 0.000 0.235 45 G HA3 0.008 3.967 3.960 -0.001 0.000 0.235 45 G C -0.517 174.187 174.900 -0.327 0.000 1.258 45 G CA 0.138 45.095 45.100 -0.238 0.000 0.884 45 G HN 0.546 nan 8.290 nan 0.000 0.518 46 H N 0.917 120.001 119.070 0.023 0.000 2.538 46 H HA 0.571 5.127 4.556 -0.001 0.000 0.353 46 H C 0.675 176.001 175.328 -0.003 0.000 1.109 46 H CA 0.140 56.192 56.048 0.006 0.000 1.192 46 H CB 1.833 31.573 29.762 -0.037 0.000 1.555 46 H HN 0.700 nan 8.280 nan 0.000 0.518 47 G N 1.586 110.487 108.800 0.169 0.000 2.990 47 G HA2 0.363 4.323 3.960 -0.001 0.000 0.208 47 G HA3 0.363 4.323 3.960 -0.001 0.000 0.208 47 G C -0.167 174.750 174.900 0.029 0.000 1.334 47 G CA -0.812 44.339 45.100 0.085 0.000 1.024 47 G HN 0.404 nan 8.290 nan 0.000 0.574 48 R N -0.707 119.795 120.500 0.002 0.000 2.707 48 R HA 0.453 4.793 4.340 -0.001 0.000 0.270 48 R C 0.722 177.024 176.300 0.005 0.000 1.083 48 R CA -0.211 55.877 56.100 -0.020 0.000 1.182 48 R CB 0.284 30.563 30.300 -0.035 0.000 1.084 48 R HN 0.494 nan 8.270 nan 0.000 0.528 49 L N -0.012 121.206 121.223 -0.008 0.000 5.704 49 L HA -0.483 3.856 4.340 -0.001 0.000 0.053 49 L C 0.660 177.537 176.870 0.012 0.000 2.571 49 L CA 1.323 56.162 54.840 -0.002 0.000 1.641 49 L CB -0.775 41.288 42.059 0.007 0.000 2.792 49 L HN 0.781 nan 8.230 nan 0.000 0.961 50 N N 0.743 119.458 118.700 0.026 0.000 2.273 50 N HA 0.171 4.910 4.740 -0.001 0.000 0.231 50 N C -0.277 175.271 175.510 0.063 0.000 1.134 50 N CA 0.074 53.151 53.050 0.046 0.000 0.856 50 N CB 0.408 38.912 38.487 0.029 0.000 1.068 50 N HN 0.318 nan 8.380 nan 0.000 0.510 51 R N 1.073 121.612 120.500 0.065 0.000 2.539 51 R HA 0.203 4.542 4.340 -0.001 0.000 0.275 51 R C 0.473 176.824 176.300 0.085 0.000 1.077 51 R CA -0.026 56.112 56.100 0.064 0.000 1.097 51 R CB 1.380 31.720 30.300 0.067 0.000 1.018 51 R HN -0.009 nan 8.270 nan 0.000 0.483 52 K N 1.888 122.313 120.400 0.041 0.000 2.098 52 K HA 0.165 4.484 4.320 -0.001 0.000 0.261 52 K C -1.191 175.435 176.600 0.043 0.000 0.987 52 K CA -0.583 55.705 56.287 0.002 0.000 0.916 52 K CB 1.118 33.577 32.500 -0.068 0.000 1.039 52 K HN 0.573 nan 8.250 nan 0.000 0.455 53 W N 5.388 126.571 121.300 -0.196 0.000 2.362 53 W HA 0.204 4.863 4.660 -0.002 0.000 0.316 53 W C -0.919 175.403 176.519 -0.328 0.000 1.024 53 W CA -0.625 56.581 57.345 -0.232 0.000 1.270 53 W CB 1.207 30.527 29.460 -0.233 0.000 1.273 53 W HN 0.621 nan 8.180 nan 0.000 0.424 54 E N 2.982 122.697 120.200 -0.807 0.000 2.465 54 E HA 0.035 4.384 4.350 -0.001 0.000 0.260 54 E C -0.239 175.804 176.600 -0.929 0.000 0.980 54 E CA 0.499 56.493 56.400 -0.676 0.000 0.927 54 E CB 1.006 30.371 29.700 -0.558 0.000 0.934 54 E HN 0.260 nan 8.360 nan 0.000 0.459 55 S N 4.341 119.632 115.700 -0.683 0.000 2.300 55 S HA 0.241 4.710 4.470 -0.001 0.000 0.172 55 S C -2.282 172.176 174.600 -0.236 0.000 1.484 55 S CA -0.980 56.619 58.200 -1.002 0.000 1.265 55 S CB 0.898 63.445 63.200 -1.088 0.000 1.313 55 S HN 0.361 nan 8.310 nan 0.000 0.387 56 P HA 0.267 nan 4.420 nan 0.000 0.277 56 P C -0.093 177.437 177.300 0.383 0.000 1.271 56 P CA -0.421 62.779 63.100 0.167 0.000 0.795 56 P CB 0.611 32.359 31.700 0.080 0.000 1.101 57 E N -0.410 119.923 120.200 0.223 0.000 2.415 57 E HA 0.288 4.637 4.350 -0.001 0.000 0.262 57 E C 1.125 177.798 176.600 0.122 0.000 1.038 57 E CA 1.231 57.735 56.400 0.173 0.000 0.921 57 E CB -0.699 29.059 29.700 0.097 0.000 0.950 57 E HN 0.788 nan 8.360 nan 0.000 0.438 58 G N 1.956 110.772 108.800 0.028 0.000 2.213 58 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.226 58 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.226 58 G C 0.467 175.272 174.900 -0.157 0.000 0.992 58 G CA -0.008 45.069 45.100 -0.037 0.000 0.632 58 G HN 0.945 nan 8.290 nan 0.000 0.511 59 G N -0.841 107.768 108.800 -0.319 0.000 2.613 59 G HA2 0.718 4.678 3.960 -0.001 0.000 0.303 59 G HA3 0.718 4.678 3.960 -0.001 0.000 0.303 59 G C -0.944 173.117 174.900 -1.398 0.000 1.312 59 G CA -0.458 44.090 45.100 -0.921 0.000 1.036 59 G HN 0.981 nan 8.290 nan 0.000 0.513 60 L N 0.208 120.574 121.223 -1.428 0.000 2.316 60 L HA 0.643 4.982 4.340 -0.001 0.000 0.280 60 L C -1.598 174.968 176.870 -0.507 0.000 1.006 60 L CA -1.483 52.892 54.840 -0.774 0.000 0.836 60 L CB 0.514 42.399 42.059 -0.290 0.000 1.221 60 L HN 0.542 nan 8.230 nan 0.000 0.418 61 W N 7.773 129.137 121.300 0.108 0.000 2.424 61 W HA 0.637 5.297 4.660 -0.000 0.000 0.318 61 W C -0.927 175.625 176.519 0.056 0.000 1.016 61 W CA -1.033 56.356 57.345 0.073 0.000 1.268 61 W CB 1.176 30.687 29.460 0.085 0.000 1.297 61 W HN 0.455 nan 8.180 nan 0.000 0.428 62 L N 0.544 121.895 121.223 0.212 0.000 2.469 62 L HA 0.930 5.269 4.340 -0.001 0.000 0.256 62 L C -0.493 176.416 176.870 0.065 0.000 1.006 62 L CA -1.081 53.846 54.840 0.145 0.000 0.832 62 L CB 1.928 44.090 42.059 0.172 0.000 1.421 62 L HN 0.090 nan 8.230 nan 0.000 0.410 63 S N 0.943 116.677 115.700 0.057 0.000 2.570 63 S HA 0.894 5.363 4.470 -0.001 0.000 0.286 63 S C -0.782 173.819 174.600 0.001 0.000 1.099 63 S CA -0.421 57.782 58.200 0.006 0.000 0.913 63 S CB 1.627 64.836 63.200 0.014 0.000 1.085 63 S HN 0.585 nan 8.310 nan 0.000 0.480 64 I N 1.441 121.978 120.570 -0.055 0.000 2.545 64 I HA 0.414 4.583 4.170 -0.001 0.000 0.292 64 I C -0.884 175.167 176.117 -0.110 0.000 1.040 64 I CA -0.947 60.304 61.300 -0.082 0.000 1.068 64 I CB 2.034 39.950 38.000 -0.140 0.000 1.251 64 I HN 0.273 nan 8.210 nan 0.000 0.424 65 V N 6.885 126.737 119.914 -0.102 0.000 2.461 65 V HA 0.452 4.572 4.120 -0.001 0.000 0.275 65 V C -0.004 176.002 176.094 -0.147 0.000 1.047 65 V CA -0.204 62.029 62.300 -0.113 0.000 0.955 65 V CB 0.906 32.665 31.823 -0.106 0.000 0.988 65 V HN 0.438 nan 8.190 nan 0.000 0.471 66 L N 3.594 124.737 121.223 -0.133 0.000 2.376 66 L HA 0.666 5.005 4.340 -0.001 0.000 0.258 66 L C 0.013 176.884 176.870 0.000 0.000 1.013 66 L CA -0.409 54.359 54.840 -0.120 0.000 0.822 66 L CB 2.344 44.261 42.059 -0.237 0.000 1.388 66 L HN 0.512 nan 8.230 nan 0.000 0.413 67 S N 1.377 117.137 115.700 0.100 0.000 2.539 67 S HA 0.293 4.762 4.470 -0.001 0.000 0.185 67 S C -2.621 172.091 174.600 0.185 0.000 1.181 67 S CA -0.772 57.496 58.200 0.113 0.000 1.216 67 S CB 0.371 63.618 63.200 0.078 0.000 1.476 67 S HN 0.403 nan 8.310 nan 0.000 0.395 68 P HA 0.180 nan 4.420 nan 0.000 0.269 68 P C -0.945 176.464 177.300 0.181 0.000 1.252 68 P CA -0.129 63.148 63.100 0.294 0.000 0.780 68 P CB 0.228 32.217 31.700 0.482 0.000 0.829 69 K N 3.344 123.810 120.400 0.110 0.000 2.265 69 K HA 0.312 4.631 4.320 -0.001 0.000 0.242 69 K C 0.401 177.024 176.600 0.039 0.000 1.137 69 K CA -0.551 55.780 56.287 0.073 0.000 1.082 69 K CB 0.525 33.060 32.500 0.058 0.000 1.731 69 K HN 0.352 nan 8.250 nan 0.000 0.392 70 V N -1.196 118.746 119.914 0.047 0.000 3.158 70 V HA 0.595 4.714 4.120 -0.001 0.000 0.315 70 V C -2.629 173.481 176.094 0.027 0.000 1.148 70 V CA -2.969 59.328 62.300 -0.005 0.000 1.042 70 V CB 1.133 32.908 31.823 -0.080 0.000 1.101 70 V HN 0.263 nan 8.190 nan 0.000 0.448 71 P HA 0.039 nan 4.420 nan 0.000 0.266 71 P C 0.349 177.694 177.300 0.075 0.000 1.180 71 P CA 0.488 63.609 63.100 0.036 0.000 0.765 71 P CB 0.363 32.076 31.700 0.021 0.000 0.806 72 Q N 2.363 122.209 119.800 0.078 0.000 2.124 72 Q HA -0.217 4.122 4.340 -0.001 0.000 0.202 72 Q C 1.692 177.766 176.000 0.124 0.000 0.977 72 Q CA 1.688 57.545 55.803 0.091 0.000 0.850 72 Q CB -0.119 28.660 28.738 0.067 0.000 0.901 72 Q HN 0.305 nan 8.270 nan 0.000 0.429 73 K N 0.328 120.815 120.400 0.146 0.000 2.152 73 K HA -0.166 4.154 4.320 -0.001 0.000 0.206 73 K C 1.095 177.845 176.600 0.251 0.000 1.048 73 K CA 1.429 57.852 56.287 0.227 0.000 0.933 73 K CB -0.292 32.386 32.500 0.296 0.000 0.721 73 K HN 0.352 nan 8.250 nan 0.000 0.447 74 D N 1.063 121.586 120.400 0.205 0.000 2.234 74 D HA -0.032 4.607 4.640 -0.001 0.000 0.205 74 D C 1.955 178.473 176.300 0.364 0.000 0.962 74 D CA 0.335 54.495 54.000 0.267 0.000 0.855 74 D CB -0.065 40.834 40.800 0.166 0.000 0.951 74 D HN -0.002 nan 8.370 nan 0.000 0.500 75 L N 0.910 122.298 121.223 0.275 0.000 2.103 75 L HA -0.188 4.151 4.340 -0.001 0.000 0.215 75 L C -0.592 176.377 176.870 0.165 0.000 1.080 75 L CA 1.874 56.845 54.840 0.220 0.000 0.764 75 L CB -1.952 40.192 42.059 0.142 0.000 0.890 75 L HN 0.086 nan 8.230 nan 0.000 0.435 76 P HA -0.140 nan 4.420 nan 0.000 0.228 76 P C 1.067 178.459 177.300 0.154 0.000 1.151 76 P CA 1.118 64.337 63.100 0.200 0.000 0.770 76 P CB -0.036 31.802 31.700 0.229 0.000 0.786 77 K N -0.937 119.590 120.400 0.212 0.000 2.486 77 K HA 0.047 4.366 4.320 -0.001 0.000 0.194 77 K C 1.564 178.122 176.600 -0.070 0.000 1.033 77 K CA 0.292 56.726 56.287 0.246 0.000 1.004 77 K CB -0.263 32.525 32.500 0.480 0.000 0.798 77 K HN 0.100 nan 8.250 nan 0.000 0.495 78 I N 0.984 121.437 120.570 -0.195 0.000 2.194 78 I HA -0.264 3.906 4.170 -0.001 0.000 0.246 78 I C 2.157 178.095 176.117 -0.298 0.000 1.093 78 I CA 1.443 62.563 61.300 -0.300 0.000 1.355 78 I CB -0.990 36.876 38.000 -0.224 0.000 1.046 78 I HN -0.065 nan 8.210 nan 0.000 0.413 79 V N 0.738 120.402 119.914 -0.417 0.000 2.392 79 V HA -0.282 3.837 4.120 -0.001 0.000 0.249 79 V C 2.374 178.225 176.094 -0.404 0.000 1.059 79 V CA 1.734 63.731 62.300 -0.505 0.000 1.051 79 V CB -0.842 30.497 31.823 -0.806 0.000 0.658 79 V HN 0.155 nan 8.190 nan 0.000 0.455 80 F N -0.468 119.397 119.950 -0.142 0.000 2.234 80 F HA -0.019 4.507 4.527 -0.002 0.000 0.299 80 F C 2.103 177.856 175.800 -0.078 0.000 1.087 80 F CA 0.684 58.630 58.000 -0.089 0.000 1.340 80 F CB -0.950 38.038 39.000 -0.020 0.000 1.031 80 F HN 0.062 nan 8.300 nan 0.000 0.500 81 L N -0.418 120.827 121.223 0.036 0.000 2.083 81 L HA -0.156 4.183 4.340 -0.001 0.000 0.209 81 L C 2.711 179.560 176.870 -0.037 0.000 1.083 81 L CA 1.458 56.288 54.840 -0.016 0.000 0.752 81 L CB -1.262 40.722 42.059 -0.126 0.000 0.899 81 L HN 0.269 nan 8.230 nan 0.000 0.433 82 G N -0.816 107.932 108.800 -0.087 0.000 2.404 82 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.215 82 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.215 82 G C 1.751 176.617 174.900 -0.058 0.000 1.174 82 G CA 0.722 45.764 45.100 -0.096 0.000 0.780 82 G HN 0.458 nan 8.290 nan 0.000 0.537 83 A N 0.234 123.034 122.820 -0.033 0.000 1.873 83 A HA 0.087 4.406 4.320 -0.001 0.000 0.215 83 A C 2.598 180.199 177.584 0.028 0.000 1.186 83 A CA 1.803 53.842 52.037 0.004 0.000 0.616 83 A CB -0.777 18.252 19.000 0.049 0.000 0.823 83 A HN 0.243 nan 8.150 nan 0.000 0.442 84 V N 0.170 120.115 119.914 0.053 0.000 2.332 84 V HA -0.233 3.887 4.120 -0.001 0.000 0.248 84 V C 2.815 178.925 176.094 0.026 0.000 1.055 84 V CA 2.044 64.371 62.300 0.046 0.000 1.038 84 V CB -1.527 30.332 31.823 0.060 0.000 0.651 84 V HN 0.634 nan 8.190 nan 0.000 0.450 85 G N -0.312 108.495 108.800 0.011 0.000 2.440 85 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.218 85 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.218 85 G C 1.670 176.568 174.900 -0.003 0.000 1.154 85 G CA 1.288 46.387 45.100 -0.002 0.000 0.767 85 G HN 0.396 nan 8.290 nan 0.000 0.552 86 V N 0.433 120.342 119.914 -0.010 0.000 2.295 86 V HA -0.170 3.950 4.120 -0.001 0.000 0.246 86 V C 3.038 179.140 176.094 0.013 0.000 1.049 86 V CA 1.482 63.778 62.300 -0.006 0.000 1.024 86 V CB -0.427 31.390 31.823 -0.009 0.000 0.648 86 V HN 0.247 nan 8.190 nan 0.000 0.447 87 V N 0.010 119.936 119.914 0.019 0.000 2.392 87 V HA -0.284 3.835 4.120 -0.001 0.000 0.249 87 V C 2.416 178.532 176.094 0.036 0.000 1.059 87 V CA 2.134 64.451 62.300 0.027 0.000 1.051 87 V CB -0.660 31.179 31.823 0.026 0.000 0.658 87 V HN 0.654 nan 8.190 nan 0.000 0.455 88 E N 0.306 120.528 120.200 0.036 0.000 2.028 88 E HA -0.210 4.139 4.350 -0.001 0.000 0.191 88 E C 2.355 178.997 176.600 0.071 0.000 0.988 88 E CA 1.871 58.297 56.400 0.043 0.000 0.799 88 E CB -0.451 29.269 29.700 0.034 0.000 0.755 88 E HN 0.767 nan 8.360 nan 0.000 0.447 89 T N 0.062 114.665 114.554 0.080 0.000 2.881 89 T HA -0.096 4.253 4.350 -0.001 0.000 0.270 89 T C 2.018 176.864 174.700 0.243 0.000 1.068 89 T CA 0.659 62.855 62.100 0.160 0.000 1.131 89 T CB -0.289 68.648 68.868 0.114 0.000 0.871 89 T HN 0.029 nan 8.240 nan 0.000 0.479 90 L N 0.571 121.870 121.223 0.128 0.000 2.046 90 L HA 0.008 4.347 4.340 -0.001 0.000 0.208 90 L C 2.978 179.947 176.870 0.165 0.000 1.077 90 L CA 1.842 56.757 54.840 0.124 0.000 0.747 90 L CB -0.467 41.625 42.059 0.055 0.000 0.896 90 L HN 0.312 nan 8.230 nan 0.000 0.432 91 K N 0.402 120.868 120.400 0.110 0.000 2.147 91 K HA -0.210 4.110 4.320 -0.001 0.000 0.205 91 K C 1.852 178.498 176.600 0.077 0.000 1.049 91 K CA 1.377 57.712 56.287 0.079 0.000 0.936 91 K CB 0.016 32.544 32.500 0.047 0.000 0.722 91 K HN 0.286 nan 8.250 nan 0.000 0.446 92 E N -0.678 119.583 120.200 0.102 0.000 2.153 92 E HA -0.155 4.194 4.350 -0.001 0.000 0.194 92 E C 0.607 177.135 176.600 -0.119 0.000 0.988 92 E CA 0.902 57.299 56.400 -0.005 0.000 0.811 92 E CB 0.012 29.716 29.700 0.006 0.000 0.746 92 E HN 0.331 nan 8.360 nan 0.000 0.466 93 F N -0.031 119.920 119.950 0.000 0.000 2.668 93 F HA 0.192 4.718 4.527 -0.002 0.000 0.297 93 F C 0.703 176.504 175.800 0.002 0.000 1.124 93 F CA -0.093 57.907 58.000 0.001 0.000 1.353 93 F CB 0.445 39.446 39.000 0.002 0.000 0.992 93 F HN -0.265 nan 8.300 nan 0.000 0.524 94 S N 0.614 116.380 115.700 0.110 0.000 3.561 94 S HA -0.204 4.265 4.470 -0.001 0.000 0.318 94 S C 0.117 174.762 174.600 0.075 0.000 1.181 94 S CA 0.330 58.571 58.200 0.069 0.000 0.916 94 S CB -1.951 61.276 63.200 0.046 0.000 0.966 94 S HN 0.335 nan 8.310 nan 0.000 0.550 95 I N 1.545 122.172 120.570 0.093 0.000 2.378 95 I HA 0.317 4.486 4.170 -0.001 0.000 0.291 95 I C -0.035 176.110 176.117 0.046 0.000 0.992 95 I CA -0.681 60.657 61.300 0.064 0.000 1.154 95 I CB 1.485 39.523 38.000 0.064 0.000 1.315 95 I HN -0.016 nan 8.210 nan 0.000 0.448 96 D N 5.883 126.299 120.400 0.027 0.000 2.411 96 D HA 0.338 4.977 4.640 -0.001 0.000 0.225 96 D C 0.122 176.422 176.300 -0.000 0.000 1.156 96 D CA -0.020 53.987 54.000 0.013 0.000 0.874 96 D CB 1.039 41.841 40.800 0.003 0.000 1.034 96 D HN 0.647 nan 8.370 nan 0.000 0.502 97 G N 3.520 112.323 108.800 0.005 0.000 2.389 97 G HA2 0.544 4.503 3.960 -0.001 0.000 0.317 97 G HA3 0.544 4.503 3.960 -0.001 0.000 0.317 97 G C -0.354 174.535 174.900 -0.017 0.000 1.137 97 G CA -0.777 44.321 45.100 -0.004 0.000 0.870 97 G HN 0.378 nan 8.290 nan 0.000 0.496 98 R N 1.477 121.954 120.500 -0.038 0.000 2.513 98 R HA 0.269 4.608 4.340 -0.001 0.000 0.301 98 R C -0.458 175.840 176.300 -0.004 0.000 0.968 98 R CA -0.761 55.311 56.100 -0.046 0.000 0.872 98 R CB 2.205 32.426 30.300 -0.132 0.000 1.177 98 R HN 0.486 nan 8.270 nan 0.000 0.444 99 I N 3.059 123.649 120.570 0.034 0.000 2.505 99 I HA 0.048 4.217 4.170 -0.001 0.000 0.287 99 I C 0.893 177.095 176.117 0.141 0.000 1.104 99 I CA 0.292 61.640 61.300 0.079 0.000 1.387 99 I CB 0.275 38.327 38.000 0.087 0.000 1.404 99 I HN 0.207 nan 8.210 nan 0.000 0.528 100 K N 7.525 128.026 120.400 0.169 0.000 2.234 100 K HA 0.129 4.448 4.320 -0.001 0.000 0.277 100 K C -0.688 176.051 176.600 0.232 0.000 1.038 100 K CA -0.643 55.808 56.287 0.272 0.000 0.888 100 K CB 0.827 33.516 32.500 0.314 0.000 1.091 100 K HN 0.507 nan 8.250 nan 0.000 0.467 101 W N 7.943 129.307 121.300 0.105 0.000 2.257 101 W HA 0.027 4.687 4.660 -0.001 0.000 0.337 101 W C -1.828 174.712 176.519 0.034 0.000 1.321 101 W CA -1.103 56.299 57.345 0.095 0.000 1.267 101 W CB 0.942 30.460 29.460 0.097 0.000 1.187 101 W HN 0.566 nan 8.180 nan 0.000 0.565 102 P HA -0.018 nan 4.420 nan 0.000 0.251 102 P C 0.107 177.023 177.300 -0.639 0.000 1.198 102 P CA 0.934 63.297 63.100 -1.227 0.000 0.847 102 P CB 0.588 31.052 31.700 -2.059 0.000 1.082 103 N N -0.274 118.162 118.700 -0.440 0.000 2.299 103 N HA 0.096 4.836 4.740 -0.001 0.000 0.246 103 N C -0.860 174.551 175.510 -0.165 0.000 1.254 103 N CA -0.168 52.682 53.050 -0.333 0.000 0.879 103 N CB 0.222 38.475 38.487 -0.389 0.000 1.214 103 N HN -0.063 nan 8.380 nan 0.000 0.510 104 D N 0.473 120.832 120.400 -0.068 0.000 2.342 104 D HA 0.391 5.030 4.640 -0.001 0.000 0.243 104 D C -0.586 175.744 176.300 0.049 0.000 1.019 104 D CA -0.499 53.508 54.000 0.011 0.000 0.864 104 D CB 3.201 44.041 40.800 0.067 0.000 1.315 104 D HN -0.197 nan 8.370 nan 0.000 0.468 105 V N 2.139 122.087 119.914 0.056 0.000 2.444 105 V HA 0.388 4.507 4.120 -0.001 0.000 0.294 105 V C -0.002 176.126 176.094 0.058 0.000 1.022 105 V CA -0.654 61.677 62.300 0.051 0.000 0.850 105 V CB 1.503 33.348 31.823 0.036 0.000 0.992 105 V HN 0.316 nan 8.190 nan 0.000 0.426 106 L N 4.689 125.930 121.223 0.029 0.000 2.322 106 L HA 0.758 5.097 4.340 -0.001 0.000 0.269 106 L C -0.745 176.104 176.870 -0.034 0.000 1.012 106 L CA -1.075 53.772 54.840 0.011 0.000 0.815 106 L CB 2.232 44.279 42.059 -0.019 0.000 1.295 106 L HN 0.301 nan 8.230 nan 0.000 0.438 107 V N 1.543 121.448 119.914 -0.014 0.000 2.357 107 V HA 0.236 4.355 4.120 -0.001 0.000 0.281 107 V C 0.035 176.121 176.094 -0.013 0.000 1.015 107 V CA -0.461 61.828 62.300 -0.019 0.000 0.827 107 V CB 0.860 32.690 31.823 0.012 0.000 1.018 107 V HN 0.927 nan 8.190 nan 0.000 0.432 108 N N 4.308 122.976 118.700 -0.054 0.000 2.758 108 N HA -0.275 4.465 4.740 -0.001 0.000 0.248 108 N C -0.026 175.555 175.510 0.117 0.000 1.076 108 N CA 1.119 54.178 53.050 0.015 0.000 0.696 108 N CB -1.385 37.132 38.487 0.051 0.000 0.979 108 N HN 0.834 nan 8.380 nan 0.000 0.550 109 Y N -3.549 116.736 120.300 -0.024 0.000 4.798 109 Y HA -0.344 4.205 4.550 -0.001 0.000 0.237 109 Y C 0.344 176.260 175.900 0.027 0.000 1.017 109 Y CA 1.542 59.626 58.100 -0.028 0.000 2.010 109 Y CB -1.401 37.007 38.460 -0.088 0.000 1.582 109 Y HN 0.354 nan 8.280 nan 0.000 0.621 110 K N 1.127 121.602 120.400 0.125 0.000 2.235 110 K HA 0.337 4.657 4.320 -0.001 0.000 0.266 110 K C 0.095 176.753 176.600 0.097 0.000 0.980 110 K CA -1.048 55.304 56.287 0.107 0.000 0.849 110 K CB 1.621 34.167 32.500 0.077 0.000 1.098 110 K HN 0.002 nan 8.250 nan 0.000 0.445 111 K N 3.725 124.193 120.400 0.114 0.000 2.402 111 K HA 0.041 4.361 4.320 -0.001 0.000 0.285 111 K C 0.503 177.183 176.600 0.133 0.000 1.054 111 K CA 0.143 56.510 56.287 0.133 0.000 1.001 111 K CB 0.303 32.899 32.500 0.160 0.000 0.946 111 K HN 0.616 nan 8.250 nan 0.000 0.473 112 I N 2.778 123.430 120.570 0.137 0.000 3.939 112 I HA 0.199 4.368 4.170 -0.001 0.000 0.313 112 I C -0.192 176.056 176.117 0.218 0.000 1.274 112 I CA 0.114 61.498 61.300 0.140 0.000 1.301 112 I CB 0.578 38.628 38.000 0.083 0.000 1.105 112 I HN 0.687 nan 8.210 nan 0.000 0.427 113 A N -0.550 122.407 122.820 0.228 0.000 2.610 113 A HA 0.770 5.089 4.320 -0.001 0.000 0.291 113 A C -0.799 176.866 177.584 0.134 0.000 1.086 113 A CA -0.110 52.066 52.037 0.232 0.000 0.677 113 A CB 1.066 20.131 19.000 0.107 0.000 1.278 113 A HN 0.164 nan 8.150 nan 0.000 0.414 114 G N -0.811 107.928 108.800 -0.102 0.000 2.706 114 G HA2 0.642 4.601 3.960 -0.001 0.000 0.297 114 G HA3 0.642 4.601 3.960 -0.001 0.000 0.297 114 G C -1.707 172.971 174.900 -0.370 0.000 1.403 114 G CA -0.450 44.482 45.100 -0.279 0.000 0.954 114 G HN 1.212 nan 8.290 nan 0.000 0.500 115 V N 2.236 121.969 119.914 -0.302 0.000 2.604 115 V HA 0.678 4.798 4.120 -0.001 0.000 0.305 115 V C -0.832 175.078 176.094 -0.307 0.000 1.043 115 V CA -0.946 61.179 62.300 -0.291 0.000 0.888 115 V CB 1.943 33.619 31.823 -0.245 0.000 0.995 115 V HN 0.658 nan 8.190 nan 0.000 0.429 116 L N 5.671 126.728 121.223 -0.277 0.000 2.504 116 L HA 0.598 4.937 4.340 -0.001 0.000 0.265 116 L C -0.967 175.787 176.870 -0.193 0.000 0.975 116 L CA -0.189 54.509 54.840 -0.237 0.000 0.864 116 L CB 1.823 43.751 42.059 -0.218 0.000 1.212 116 L HN 0.481 nan 8.230 nan 0.000 0.416 117 V N 4.854 124.654 119.914 -0.189 0.000 2.472 117 V HA 0.506 4.625 4.120 -0.001 0.000 0.290 117 V C -0.064 175.966 176.094 -0.106 0.000 1.037 117 V CA -0.598 61.612 62.300 -0.149 0.000 0.908 117 V CB 1.924 33.650 31.823 -0.161 0.000 0.985 117 V HN 0.700 nan 8.190 nan 0.000 0.454 118 E N 2.862 123.007 120.200 -0.091 0.000 2.224 118 E HA 0.555 4.904 4.350 -0.001 0.000 0.265 118 E C -0.184 176.381 176.600 -0.058 0.000 0.878 118 E CA -0.670 55.687 56.400 -0.072 0.000 0.759 118 E CB 2.334 31.986 29.700 -0.080 0.000 1.164 118 E HN 0.799 nan 8.360 nan 0.000 0.414 119 G N 2.475 111.250 108.800 -0.042 0.000 2.428 119 G HA2 0.312 4.272 3.960 -0.001 0.000 0.320 119 G HA3 0.312 4.272 3.960 -0.001 0.000 0.320 119 G C -0.427 174.457 174.900 -0.027 0.000 1.098 119 G CA -0.452 44.631 45.100 -0.029 0.000 0.984 119 G HN 0.166 nan 8.290 nan 0.000 0.444 120 K N 3.034 123.416 120.400 -0.030 0.000 2.293 120 K HA 0.618 4.937 4.320 -0.001 0.000 0.267 120 K C 1.083 177.675 176.600 -0.012 0.000 1.010 120 K CA 0.716 56.987 56.287 -0.026 0.000 0.875 120 K CB 0.777 33.255 32.500 -0.037 0.000 1.106 120 K HN 0.980 nan 8.250 nan 0.000 0.450 121 G N 3.826 112.623 108.800 -0.005 0.000 2.574 121 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.286 121 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.286 121 G C 0.107 175.015 174.900 0.012 0.000 1.212 121 G CA 0.388 45.492 45.100 0.006 0.000 0.979 121 G HN 0.690 nan 8.290 nan 0.000 0.557 122 D N 0.764 121.177 120.400 0.022 0.000 2.427 122 D HA 0.323 4.962 4.640 -0.001 0.000 0.224 122 D C 0.718 177.036 176.300 0.031 0.000 1.157 122 D CA 0.312 54.330 54.000 0.030 0.000 0.828 122 D CB 0.225 41.048 40.800 0.038 0.000 0.974 122 D HN 0.493 nan 8.370 nan 0.000 0.498 123 K N 0.944 121.353 120.400 0.015 0.000 2.182 123 K HA 0.483 4.802 4.320 -0.001 0.000 0.262 123 K C -0.974 175.616 176.600 -0.016 0.000 0.957 123 K CA -0.537 55.749 56.287 -0.002 0.000 0.842 123 K CB 1.059 33.548 32.500 -0.018 0.000 1.099 123 K HN -0.069 nan 8.250 nan 0.000 0.438 124 I N 4.333 124.888 120.570 -0.025 0.000 2.406 124 I HA 0.232 4.402 4.170 -0.001 0.000 0.290 124 I C -0.818 175.253 176.117 -0.076 0.000 0.999 124 I CA -1.260 60.014 61.300 -0.043 0.000 1.124 124 I CB 2.092 40.075 38.000 -0.028 0.000 1.289 124 I HN 0.320 nan 8.210 nan 0.000 0.441 125 V N 7.235 127.101 119.914 -0.080 0.000 2.350 125 V HA 0.313 4.432 4.120 -0.001 0.000 0.276 125 V C -0.020 176.010 176.094 -0.108 0.000 1.028 125 V CA -0.547 61.700 62.300 -0.089 0.000 0.860 125 V CB 1.814 33.593 31.823 -0.074 0.000 0.990 125 V HN 0.511 nan 8.190 nan 0.000 0.453 126 L N 5.183 126.331 121.223 -0.126 0.000 2.262 126 L HA 0.733 5.072 4.340 -0.001 0.000 0.288 126 L C 0.579 177.372 176.870 -0.127 0.000 1.035 126 L CA -0.148 54.604 54.840 -0.147 0.000 0.820 126 L CB 0.786 42.740 42.059 -0.175 0.000 1.204 126 L HN 0.771 nan 8.230 nan 0.000 0.424 127 G N 6.301 115.017 108.800 -0.140 0.000 2.343 127 G HA2 0.619 4.578 3.960 -0.001 0.000 0.319 127 G HA3 0.619 4.578 3.960 -0.001 0.000 0.319 127 G C -0.829 173.968 174.900 -0.172 0.000 1.126 127 G CA -0.464 44.556 45.100 -0.134 0.000 0.889 127 G HN 0.582 nan 8.290 nan 0.000 0.457 128 I N 1.372 121.864 120.570 -0.130 0.000 2.533 128 I HA 0.517 4.686 4.170 -0.001 0.000 0.290 128 I C 0.242 176.316 176.117 -0.072 0.000 1.056 128 I CA -0.925 60.294 61.300 -0.134 0.000 1.057 128 I CB 2.697 40.648 38.000 -0.081 0.000 1.240 128 I HN 0.583 nan 8.210 nan 0.000 0.423 129 G N 6.318 115.019 108.800 -0.165 0.000 2.675 129 G HA2 0.616 4.575 3.960 -0.001 0.000 0.297 129 G HA3 0.616 4.575 3.960 -0.001 0.000 0.297 129 G C -1.680 173.453 174.900 0.388 0.000 1.399 129 G CA -0.305 44.868 45.100 0.122 0.000 0.981 129 G HN 0.345 nan 8.290 nan 0.000 0.519 130 L N 2.325 123.829 121.223 0.468 0.000 2.356 130 L HA 0.553 4.892 4.340 -0.001 0.000 0.277 130 L C -0.922 176.093 176.870 0.242 0.000 0.996 130 L CA -1.156 53.848 54.840 0.273 0.000 0.822 130 L CB 1.676 43.761 42.059 0.044 0.000 1.256 130 L HN 0.346 nan 8.230 nan 0.000 0.413 131 N N 3.935 122.810 118.700 0.293 0.000 2.458 131 N HA 0.337 5.077 4.740 -0.001 0.000 0.270 131 N C 0.251 175.777 175.510 0.026 0.000 1.102 131 N CA -0.146 53.031 53.050 0.212 0.000 0.967 131 N CB 2.196 40.809 38.487 0.209 0.000 1.078 131 N HN 0.558 nan 8.380 nan 0.000 0.471 132 V N 2.030 121.910 119.914 -0.057 0.000 3.240 132 V HA 0.135 4.255 4.120 -0.001 0.000 0.218 132 V C 1.180 177.239 176.094 -0.058 0.000 1.190 132 V CA 0.325 62.567 62.300 -0.098 0.000 1.280 132 V CB 0.058 31.776 31.823 -0.174 0.000 1.244 132 V HN 0.591 nan 8.190 nan 0.000 0.512 133 N N 1.032 119.699 118.700 -0.056 0.000 2.181 133 N HA 0.097 4.836 4.740 -0.001 0.000 0.207 133 N C 0.213 175.726 175.510 0.005 0.000 1.182 133 N CA -0.056 52.978 53.050 -0.025 0.000 0.893 133 N CB 0.323 38.790 38.487 -0.033 0.000 1.032 133 N HN 0.644 nan 8.380 nan 0.000 0.513 134 N N 1.257 119.975 118.700 0.029 0.000 2.354 134 N HA 0.007 4.747 4.740 -0.001 0.000 0.246 134 N C -0.004 175.543 175.510 0.062 0.000 1.285 134 N CA 0.041 53.139 53.050 0.080 0.000 0.925 134 N CB 0.969 39.578 38.487 0.204 0.000 1.174 134 N HN -0.252 nan 8.380 nan 0.000 0.478 135 K N -0.066 120.364 120.400 0.050 0.000 2.322 135 K HA 0.202 4.521 4.320 -0.001 0.000 0.283 135 K C -0.420 176.178 176.600 -0.002 0.000 1.042 135 K CA -0.489 55.806 56.287 0.015 0.000 0.958 135 K CB 0.423 32.923 32.500 -0.000 0.000 0.984 135 K HN 0.512 nan 8.250 nan 0.000 0.473 136 V N 1.709 121.612 119.914 -0.018 0.000 2.919 136 V HA 0.725 4.844 4.120 -0.001 0.000 0.316 136 V C -2.344 173.704 176.094 -0.076 0.000 1.077 136 V CA -2.295 59.973 62.300 -0.054 0.000 0.977 136 V CB 1.185 32.992 31.823 -0.026 0.000 1.039 136 V HN 0.668 nan 8.190 nan 0.000 0.441 137 P HA 0.238 nan 4.420 nan 0.000 0.272 137 P C -0.442 176.822 177.300 -0.060 0.000 1.230 137 P CA -0.137 62.901 63.100 -0.103 0.000 0.788 137 P CB 0.138 31.749 31.700 -0.148 0.000 0.949 138 N N 0.776 119.449 118.700 -0.044 0.000 2.357 138 N HA 0.168 4.907 4.740 -0.001 0.000 0.257 138 N C 1.223 176.725 175.510 -0.013 0.000 1.250 138 N CA 1.182 54.218 53.050 -0.023 0.000 0.862 138 N CB -0.161 38.314 38.487 -0.020 0.000 1.066 138 N HN 0.682 nan 8.380 nan 0.000 0.468 139 G N 1.296 110.097 108.800 0.002 0.000 2.284 139 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.230 139 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.230 139 G C 0.295 175.212 174.900 0.029 0.000 1.021 139 G CA 0.225 45.336 45.100 0.019 0.000 0.619 139 G HN 0.991 nan 8.290 nan 0.000 0.510 140 A N -0.835 121.992 122.820 0.012 0.000 2.257 140 A HA 0.930 5.249 4.320 -0.001 0.000 0.290 140 A C 0.468 178.068 177.584 0.026 0.000 1.201 140 A CA 1.067 53.117 52.037 0.021 0.000 0.863 140 A CB 1.196 20.188 19.000 -0.014 0.000 1.256 140 A HN 1.458 nan 8.150 nan 0.000 0.506 141 T N -1.713 112.864 114.554 0.038 0.000 2.787 141 T HA 0.650 5.000 4.350 -0.001 0.000 0.297 141 T C -0.851 173.877 174.700 0.045 0.000 1.221 141 T CA 0.197 62.319 62.100 0.037 0.000 1.006 141 T CB 1.192 70.084 68.868 0.040 0.000 1.328 141 T HN 1.878 nan 8.240 nan 0.000 0.509 142 S N 0.922 116.643 115.700 0.035 0.000 2.579 142 S HA 0.452 4.921 4.470 -0.001 0.000 0.272 142 S C 1.250 175.857 174.600 0.011 0.000 1.141 142 S CA -0.882 57.337 58.200 0.032 0.000 0.843 142 S CB 1.263 64.481 63.200 0.030 0.000 1.122 142 S HN 0.759 nan 8.310 nan 0.000 0.468 143 M N 1.281 120.873 119.600 -0.014 0.000 2.144 143 M HA -0.137 4.343 4.480 -0.001 0.000 0.260 143 M C 2.266 178.558 176.300 -0.014 0.000 1.067 143 M CA 1.980 57.260 55.300 -0.033 0.000 1.095 143 M CB -0.608 31.925 32.600 -0.112 0.000 1.365 143 M HN 0.891 nan 8.290 nan 0.000 0.406 144 K N 1.104 121.495 120.400 -0.016 0.000 2.063 144 K HA -0.150 4.169 4.320 -0.001 0.000 0.208 144 K C 1.744 178.349 176.600 0.009 0.000 1.048 144 K CA 1.284 57.569 56.287 -0.002 0.000 0.928 144 K CB -0.111 32.387 32.500 -0.005 0.000 0.713 144 K HN 0.318 nan 8.250 nan 0.000 0.442 145 L N 0.747 121.977 121.223 0.011 0.000 2.056 145 L HA -0.138 4.201 4.340 -0.001 0.000 0.207 145 L C 2.387 179.268 176.870 0.019 0.000 1.078 145 L CA 0.923 55.772 54.840 0.015 0.000 0.749 145 L CB -0.363 41.706 42.059 0.017 0.000 0.901 145 L HN 0.199 nan 8.230 nan 0.000 0.433 146 E N 0.246 120.458 120.200 0.021 0.000 2.152 146 E HA -0.097 4.252 4.350 -0.001 0.000 0.192 146 E C 2.204 178.822 176.600 0.030 0.000 0.983 146 E CA 1.052 57.467 56.400 0.026 0.000 0.818 146 E CB 0.016 29.733 29.700 0.028 0.000 0.758 146 E HN 0.514 nan 8.360 nan 0.000 0.467 147 L N -0.988 120.254 121.223 0.032 0.000 2.513 147 L HA 0.221 4.561 4.340 -0.001 0.000 0.222 147 L C 1.379 178.268 176.870 0.031 0.000 1.096 147 L CA 0.412 55.276 54.840 0.040 0.000 0.857 147 L CB 0.007 42.100 42.059 0.057 0.000 1.026 147 L HN 0.175 nan 8.230 nan 0.000 0.469 148 G N 1.115 109.929 108.800 0.024 0.000 2.153 148 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.252 148 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.252 148 G C 0.172 175.083 174.900 0.019 0.000 0.994 148 G CA 0.438 45.549 45.100 0.019 0.000 0.698 148 G HN 0.515 nan 8.290 nan 0.000 0.521 149 S N -1.422 114.291 115.700 0.021 0.000 2.565 149 S HA 0.643 5.113 4.470 -0.001 0.000 0.269 149 S C -0.517 174.094 174.600 0.018 0.000 1.153 149 S CA -0.226 57.986 58.200 0.021 0.000 0.835 149 S CB 1.770 64.986 63.200 0.027 0.000 1.122 149 S HN 1.208 nan 8.310 nan 0.000 0.462 150 E N 0.438 120.646 120.200 0.014 0.000 2.383 150 E HA 0.532 4.881 4.350 -0.001 0.000 0.264 150 E C -0.943 175.667 176.600 0.015 0.000 1.050 150 E CA -0.867 55.537 56.400 0.006 0.000 0.896 150 E CB 0.762 30.464 29.700 0.002 0.000 0.982 150 E HN 0.416 nan 8.360 nan 0.000 0.424 151 V N 4.002 123.914 119.914 -0.003 0.000 2.495 151 V HA 0.295 4.414 4.120 -0.001 0.000 0.298 151 V C -2.227 173.862 176.094 -0.008 0.000 1.031 151 V CA -2.346 59.959 62.300 0.008 0.000 0.871 151 V CB 1.514 33.297 31.823 -0.068 0.000 0.988 151 V HN 0.751 nan 8.190 nan 0.000 0.432 152 P HA 0.120 nan 4.420 nan 0.000 0.258 152 P C 1.087 178.386 177.300 -0.002 0.000 1.214 152 P CA 0.287 63.403 63.100 0.026 0.000 0.872 152 P CB 0.383 32.124 31.700 0.068 0.000 0.890 153 L N 2.975 124.170 121.223 -0.046 0.000 2.051 153 L HA -0.234 4.105 4.340 -0.001 0.000 0.214 153 L C 1.954 178.811 176.870 -0.022 0.000 1.076 153 L CA 1.518 56.314 54.840 -0.073 0.000 0.758 153 L CB -0.338 41.658 42.059 -0.106 0.000 0.890 153 L HN 0.357 nan 8.230 nan 0.000 0.433 154 L N -1.171 120.042 121.223 -0.016 0.000 2.141 154 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 154 L C 2.496 179.447 176.870 0.134 0.000 1.094 154 L CA 1.626 56.480 54.840 0.023 0.000 0.763 154 L CB -0.321 41.714 42.059 -0.040 0.000 0.908 154 L HN 0.087 nan 8.230 nan 0.000 0.437 155 S N -1.184 114.591 115.700 0.124 0.000 2.368 155 S HA -0.138 4.331 4.470 -0.001 0.000 0.225 155 S C 1.924 176.681 174.600 0.262 0.000 1.030 155 S CA 1.406 59.730 58.200 0.207 0.000 0.999 155 S CB -0.344 63.019 63.200 0.271 0.000 0.844 155 S HN 0.357 nan 8.310 nan 0.000 0.459 156 V N 1.261 121.247 119.914 0.119 0.000 2.427 156 V HA -0.136 3.983 4.120 -0.001 0.000 0.248 156 V C 1.832 177.962 176.094 0.060 0.000 1.051 156 V CA 1.624 63.903 62.300 -0.036 0.000 1.048 156 V CB -0.806 30.848 31.823 -0.282 0.000 0.666 156 V HN 0.465 nan 8.190 nan 0.000 0.456 157 F N 1.511 121.435 119.950 -0.043 0.000 2.046 157 F HA -0.215 4.311 4.527 -0.002 0.000 0.297 157 F C 2.652 178.455 175.800 0.004 0.000 1.123 157 F CA 1.952 59.933 58.000 -0.032 0.000 1.199 157 F CB -0.304 38.674 39.000 -0.038 0.000 0.972 157 F HN -0.059 nan 8.300 nan 0.000 0.474 158 R N -0.315 120.304 120.500 0.197 0.000 2.096 158 R HA -0.214 4.125 4.340 -0.001 0.000 0.240 158 R C 2.606 178.900 176.300 -0.010 0.000 1.139 158 R CA 1.698 57.846 56.100 0.081 0.000 0.952 158 R CB -1.095 29.288 30.300 0.139 0.000 0.854 158 R HN 0.355 nan 8.270 nan 0.000 0.436 159 S N 0.771 116.508 115.700 0.062 0.000 2.359 159 S HA -0.153 4.316 4.470 -0.001 0.000 0.224 159 S C 1.887 176.486 174.600 -0.002 0.000 1.035 159 S CA 1.327 59.573 58.200 0.077 0.000 1.018 159 S CB -0.207 63.141 63.200 0.247 0.000 0.876 159 S HN 0.243 nan 8.310 nan 0.000 0.448 160 L N 1.414 122.600 121.223 -0.062 0.000 2.056 160 L HA 0.158 4.497 4.340 -0.001 0.000 0.207 160 L C 2.117 178.886 176.870 -0.170 0.000 1.078 160 L CA 1.678 56.452 54.840 -0.110 0.000 0.749 160 L CB -0.592 41.383 42.059 -0.140 0.000 0.901 160 L HN 0.427 nan 8.230 nan 0.000 0.433 161 I N -0.708 119.683 120.570 -0.298 0.000 2.394 161 I HA -0.250 3.919 4.170 -0.001 0.000 0.251 161 I C 2.325 178.355 176.117 -0.145 0.000 1.136 161 I CA 1.468 62.591 61.300 -0.295 0.000 1.425 161 I CB -0.550 37.135 38.000 -0.525 0.000 1.079 161 I HN 0.508 nan 8.210 nan 0.000 0.425 162 T N -1.692 112.805 114.554 -0.096 0.000 2.812 162 T HA -0.102 4.247 4.350 -0.001 0.000 0.264 162 T C 1.766 176.455 174.700 -0.020 0.000 1.042 162 T CA 1.006 63.084 62.100 -0.037 0.000 1.140 162 T CB -0.367 68.493 68.868 -0.013 0.000 0.870 162 T HN 0.179 nan 8.240 nan 0.000 0.445 163 N N 1.725 120.411 118.700 -0.023 0.000 2.069 163 N HA 0.030 4.769 4.740 -0.001 0.000 0.191 163 N C 1.967 177.478 175.510 0.001 0.000 1.031 163 N CA 1.239 54.287 53.050 -0.003 0.000 0.852 163 N CB -0.558 37.929 38.487 0.000 0.000 1.018 163 N HN 0.422 nan 8.380 nan 0.000 0.423 164 L N 0.537 121.743 121.223 -0.029 0.000 2.046 164 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 164 L C 2.097 178.986 176.870 0.032 0.000 1.077 164 L CA 1.197 56.024 54.840 -0.022 0.000 0.747 164 L CB -0.485 41.523 42.059 -0.085 0.000 0.896 164 L HN 0.105 nan 8.230 nan 0.000 0.432 165 D N 0.039 120.452 120.400 0.020 0.000 2.092 165 D HA -0.212 4.427 4.640 -0.001 0.000 0.193 165 D C 2.228 178.598 176.300 0.118 0.000 0.994 165 D CA 1.385 55.432 54.000 0.079 0.000 0.828 165 D CB 0.168 40.992 40.800 0.040 0.000 0.963 165 D HN -0.052 nan 8.370 nan 0.000 0.450 166 R N -0.212 120.331 120.500 0.072 0.000 2.091 166 R HA -0.004 4.335 4.340 -0.001 0.000 0.238 166 R C 2.441 178.794 176.300 0.089 0.000 1.136 166 R CA 0.786 56.926 56.100 0.067 0.000 0.959 166 R CB -0.830 29.496 30.300 0.043 0.000 0.856 166 R HN 0.304 nan 8.270 nan 0.000 0.437 167 L N -1.201 120.081 121.223 0.099 0.000 2.083 167 L HA -0.189 4.151 4.340 -0.001 0.000 0.209 167 L C 2.122 179.109 176.870 0.195 0.000 1.083 167 L CA 1.258 56.171 54.840 0.122 0.000 0.752 167 L CB -0.458 41.656 42.059 0.092 0.000 0.899 167 L HN 0.183 nan 8.230 nan 0.000 0.433 168 Y N 0.559 120.893 120.300 0.056 0.000 2.133 168 Y HA -0.190 4.359 4.550 -0.002 0.000 0.287 168 Y C 2.306 178.296 175.900 0.150 0.000 1.134 168 Y CA 1.336 59.490 58.100 0.090 0.000 1.133 168 Y CB -0.290 38.185 38.460 0.026 0.000 0.987 168 Y HN -0.032 nan 8.280 nan 0.000 0.502 169 L N 0.284 121.537 121.223 0.051 0.000 2.081 169 L HA -0.274 4.065 4.340 -0.001 0.000 0.212 169 L C 2.170 179.008 176.870 -0.052 0.000 1.080 169 L CA 1.976 56.783 54.840 -0.056 0.000 0.754 169 L CB -0.757 41.316 42.059 0.022 0.000 0.893 169 L HN 0.304 nan 8.230 nan 0.000 0.433 170 N N 0.142 118.853 118.700 0.018 0.000 2.300 170 N HA -0.196 4.544 4.740 -0.001 0.000 0.179 170 N C 1.738 177.260 175.510 0.020 0.000 1.016 170 N CA 0.656 53.715 53.050 0.017 0.000 0.876 170 N CB -0.150 38.364 38.487 0.045 0.000 0.979 170 N HN 0.215 nan 8.380 nan 0.000 0.432 171 F N 1.219 121.121 119.950 -0.079 0.000 2.095 171 F HA -0.050 4.476 4.527 -0.002 0.000 0.298 171 F C 1.733 177.462 175.800 -0.118 0.000 1.104 171 F CA 1.300 59.261 58.000 -0.065 0.000 1.232 171 F CB -0.362 38.626 39.000 -0.020 0.000 0.987 171 F HN 0.047 nan 8.300 nan 0.000 0.475 172 L N -0.137 120.965 121.223 -0.202 0.000 2.187 172 L HA -0.245 4.094 4.340 -0.001 0.000 0.213 172 L C 2.223 178.948 176.870 -0.242 0.000 1.100 172 L CA 1.622 56.298 54.840 -0.274 0.000 0.765 172 L CB -0.571 41.330 42.059 -0.263 0.000 0.904 172 L HN 0.206 nan 8.230 nan 0.000 0.437 173 K N -0.894 119.392 120.400 -0.189 0.000 2.287 173 K HA 0.113 4.432 4.320 -0.001 0.000 0.199 173 K C 0.284 176.796 176.600 -0.147 0.000 1.061 173 K CA 0.268 56.471 56.287 -0.140 0.000 0.976 173 K CB 0.494 32.941 32.500 -0.088 0.000 0.898 173 K HN 0.192 nan 8.250 nan 0.000 0.492 174 N N 1.662 120.270 118.700 -0.154 0.000 2.757 174 N HA 0.113 4.852 4.740 -0.001 0.000 0.296 174 N C -2.386 173.019 175.510 -0.175 0.000 1.874 174 N CA -0.997 51.975 53.050 -0.129 0.000 0.885 174 N CB 1.249 39.698 38.487 -0.063 0.000 1.242 174 N HN 0.020 nan 8.380 nan 0.000 0.488 175 P HA -0.121 nan 4.420 nan 0.000 0.227 175 P C 1.052 178.279 177.300 -0.121 0.000 1.145 175 P CA 0.776 63.561 63.100 -0.525 0.000 0.769 175 P CB 0.510 31.777 31.700 -0.721 0.000 0.769 176 M N -0.585 118.971 119.600 -0.073 0.000 2.510 176 M HA 0.043 4.522 4.480 -0.001 0.000 0.256 176 M C 1.066 177.380 176.300 0.023 0.000 1.132 176 M CA 0.961 56.253 55.300 -0.013 0.000 1.105 176 M CB -0.766 31.809 32.600 -0.043 0.000 1.375 176 M HN -0.274 nan 8.290 nan 0.000 0.477 177 D N -0.038 120.381 120.400 0.031 0.000 2.117 177 D HA -0.147 4.492 4.640 -0.001 0.000 0.197 177 D C 1.800 178.144 176.300 0.075 0.000 0.987 177 D CA 1.020 55.046 54.000 0.044 0.000 0.829 177 D CB -0.318 40.507 40.800 0.042 0.000 0.961 177 D HN 0.276 nan 8.370 nan 0.000 0.460 178 I N 0.741 121.395 120.570 0.141 0.000 2.236 178 I HA -0.256 3.913 4.170 -0.001 0.000 0.249 178 I C 1.910 178.074 176.117 0.078 0.000 1.102 178 I CA 1.181 62.573 61.300 0.154 0.000 1.365 178 I CB -0.162 38.001 38.000 0.271 0.000 1.051 178 I HN 0.010 nan 8.210 nan 0.000 0.420 179 L N 0.512 121.768 121.223 0.056 0.000 2.083 179 L HA -0.233 4.106 4.340 -0.001 0.000 0.209 179 L C 2.457 179.300 176.870 -0.045 0.000 1.083 179 L CA 1.797 56.616 54.840 -0.034 0.000 0.752 179 L CB -1.202 40.852 42.059 -0.009 0.000 0.899 179 L HN 0.509 nan 8.230 nan 0.000 0.433 180 N N 1.306 119.999 118.700 -0.011 0.000 2.084 180 N HA -0.204 4.535 4.740 -0.001 0.000 0.190 180 N C 1.935 177.438 175.510 -0.011 0.000 1.030 180 N CA 1.549 54.593 53.050 -0.010 0.000 0.849 180 N CB -0.173 38.314 38.487 0.000 0.000 1.012 180 N HN 0.342 nan 8.380 nan 0.000 0.423 181 L N 0.728 121.952 121.223 0.002 0.000 2.083 181 L HA -0.116 4.224 4.340 -0.001 0.000 0.209 181 L C 2.621 179.485 176.870 -0.010 0.000 1.083 181 L CA 0.745 55.589 54.840 0.007 0.000 0.752 181 L CB -0.369 41.707 42.059 0.028 0.000 0.899 181 L HN 0.028 nan 8.230 nan 0.000 0.433 182 V N -0.208 119.678 119.914 -0.046 0.000 2.307 182 V HA -0.232 3.887 4.120 -0.001 0.000 0.245 182 V C 2.613 178.669 176.094 -0.063 0.000 1.045 182 V CA 1.591 63.837 62.300 -0.091 0.000 1.024 182 V CB -0.594 31.055 31.823 -0.290 0.000 0.651 182 V HN 0.414 nan 8.190 nan 0.000 0.449 183 R N 0.235 120.699 120.500 -0.061 0.000 2.091 183 R HA -0.172 4.167 4.340 -0.001 0.000 0.238 183 R C 1.935 178.230 176.300 -0.009 0.000 1.136 183 R CA 1.732 57.815 56.100 -0.029 0.000 0.959 183 R CB -0.530 29.756 30.300 -0.025 0.000 0.856 183 R HN 0.537 nan 8.270 nan 0.000 0.437 184 D N 0.059 120.454 120.400 -0.008 0.000 2.310 184 D HA -0.064 4.575 4.640 -0.001 0.000 0.212 184 D C 0.705 177.007 176.300 0.003 0.000 0.965 184 D CA 0.906 54.907 54.000 0.000 0.000 0.879 184 D CB -0.032 40.769 40.800 0.002 0.000 0.921 184 D HN 0.229 nan 8.370 nan 0.000 0.510 185 N N -0.250 118.452 118.700 0.003 0.000 2.241 185 N HA 0.101 4.840 4.740 -0.001 0.000 0.238 185 N C -0.131 175.389 175.510 0.016 0.000 1.244 185 N CA -0.088 52.967 53.050 0.008 0.000 0.880 185 N CB 1.513 40.007 38.487 0.012 0.000 1.179 185 N HN 0.204 nan 8.380 nan 0.000 0.513 186 M N 0.822 120.436 119.600 0.024 0.000 2.537 186 M HA 0.449 4.929 4.480 -0.001 0.000 0.324 186 M C -0.769 175.571 176.300 0.067 0.000 1.187 186 M CA -0.574 54.761 55.300 0.058 0.000 0.993 186 M CB 1.785 34.428 32.600 0.071 0.000 1.666 186 M HN -0.153 nan 8.290 nan 0.000 0.461 187 I N 5.011 125.647 120.570 0.111 0.000 2.294 187 I HA 0.146 4.315 4.170 -0.001 0.000 0.295 187 I C -1.022 175.213 176.117 0.197 0.000 1.098 187 I CA -0.207 61.166 61.300 0.123 0.000 1.277 187 I CB -0.089 37.991 38.000 0.133 0.000 1.434 187 I HN 0.532 nan 8.210 nan 0.000 0.498 188 L N 3.593 124.896 121.223 0.134 0.000 2.170 188 L HA 0.714 5.054 4.340 -0.001 0.000 0.247 188 L C 1.132 178.067 176.870 0.107 0.000 1.078 188 L CA -0.279 54.639 54.840 0.129 0.000 0.936 188 L CB 0.925 43.033 42.059 0.082 0.000 1.528 188 L HN 0.589 nan 8.230 nan 0.000 0.455 189 G N -0.470 108.383 108.800 0.087 0.000 2.155 189 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.257 189 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.257 189 G C -0.095 174.858 174.900 0.089 0.000 0.983 189 G CA 0.385 45.527 45.100 0.071 0.000 0.676 189 G HN 0.870 nan 8.290 nan 0.000 0.528 190 V N -2.618 117.376 119.914 0.132 0.000 2.919 190 V HA 0.931 5.050 4.120 -0.001 0.000 0.316 190 V C 0.411 176.609 176.094 0.172 0.000 1.077 190 V CA -1.464 60.929 62.300 0.156 0.000 0.977 190 V CB 1.837 33.787 31.823 0.212 0.000 1.039 190 V HN 0.619 nan 8.190 nan 0.000 0.441 191 R N 2.802 123.394 120.500 0.153 0.000 2.347 191 R HA 0.671 5.010 4.340 -0.001 0.000 0.304 191 R C -0.306 176.100 176.300 0.177 0.000 1.072 191 R CA -0.209 55.970 56.100 0.130 0.000 0.980 191 R CB 0.103 30.456 30.300 0.089 0.000 0.986 191 R HN 1.380 nan 8.270 nan 0.000 0.448 192 V N -1.488 118.487 119.914 0.101 0.000 3.130 192 V HA 0.705 4.824 4.120 -0.001 0.000 0.310 192 V C -0.726 175.342 176.094 -0.042 0.000 1.158 192 V CA -1.209 61.105 62.300 0.022 0.000 1.029 192 V CB 2.532 34.307 31.823 -0.080 0.000 1.057 192 V HN 0.812 nan 8.190 nan 0.000 0.436 193 K N 1.631 121.967 120.400 -0.106 0.000 2.397 193 K HA 0.689 5.008 4.320 -0.001 0.000 0.253 193 K C -1.650 174.797 176.600 -0.255 0.000 0.932 193 K CA -0.811 55.379 56.287 -0.161 0.000 0.795 193 K CB 2.076 34.518 32.500 -0.097 0.000 1.159 193 K HN 0.843 nan 8.250 nan 0.000 0.424 194 I N 5.579 125.867 120.570 -0.469 0.000 2.328 194 I HA 0.147 4.316 4.170 -0.001 0.000 0.287 194 I C -0.270 175.613 176.117 -0.390 0.000 1.012 194 I CA -0.915 60.099 61.300 -0.476 0.000 1.195 194 I CB 1.125 38.681 38.000 -0.740 0.000 1.350 194 I HN 0.514 nan 8.210 nan 0.000 0.464 195 L N 5.780 126.890 121.223 -0.188 0.000 2.468 195 L HA 0.775 5.114 4.340 -0.001 0.000 0.254 195 L C 0.609 177.442 176.870 -0.062 0.000 1.171 195 L CA 0.710 55.485 54.840 -0.107 0.000 0.809 195 L CB 1.094 43.118 42.059 -0.058 0.000 1.155 195 L HN 0.786 nan 8.230 nan 0.000 0.473 196 G N 1.305 110.089 108.800 -0.026 0.000 2.479 196 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.686 196 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.686 196 G C -1.213 173.699 174.900 0.020 0.000 1.295 196 G CA -0.789 44.313 45.100 0.004 0.000 0.922 196 G HN 0.583 nan 8.290 nan 0.000 0.582 197 D N 0.932 121.350 120.400 0.030 0.000 2.356 197 D HA 0.463 5.102 4.640 -0.001 0.000 0.272 197 D C 1.187 177.526 176.300 0.065 0.000 1.337 197 D CA 2.379 56.403 54.000 0.039 0.000 0.970 197 D CB 0.233 41.051 40.800 0.031 0.000 1.092 197 D HN 1.832 nan 8.370 nan 0.000 0.516 198 G N 1.874 110.724 108.800 0.084 0.000 2.198 198 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.156 198 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.156 198 G C 0.566 175.612 174.900 0.244 0.000 1.012 198 G CA -0.171 45.014 45.100 0.142 0.000 0.692 198 G HN 0.584 nan 8.290 nan 0.000 0.492 199 S N 0.183 115.952 115.700 0.115 0.000 2.553 199 S HA 0.515 4.984 4.470 -0.001 0.000 0.293 199 S C 0.157 174.830 174.600 0.121 0.000 1.296 199 S CA 1.098 59.298 58.200 0.001 0.000 1.046 199 S CB -0.068 63.108 63.200 -0.040 0.000 0.810 199 S HN 1.626 nan 8.310 nan 0.000 0.505 200 F N 0.516 120.466 119.950 -0.000 0.000 2.773 200 F HA 0.723 5.249 4.527 -0.001 0.000 0.314 200 F C -0.930 174.867 175.800 -0.006 0.000 1.160 200 F CA -1.180 56.818 58.000 -0.003 0.000 0.920 200 F CB 0.888 39.883 39.000 -0.008 0.000 1.323 200 F HN 0.470 nan 8.300 nan 0.000 0.457 201 E N 0.244 120.571 120.200 0.211 0.000 2.320 201 E HA 0.817 5.166 4.350 -0.001 0.000 0.264 201 E C -0.551 176.168 176.600 0.197 0.000 0.923 201 E CA -1.389 55.078 56.400 0.112 0.000 0.796 201 E CB 2.585 32.322 29.700 0.061 0.000 1.262 201 E HN 1.137 nan 8.360 nan 0.000 0.428 202 G N 0.341 109.217 108.800 0.127 0.000 2.320 202 G HA2 0.265 4.225 3.960 -0.001 0.000 0.296 202 G HA3 0.265 4.225 3.960 -0.001 0.000 0.296 202 G C -1.608 173.341 174.900 0.082 0.000 1.306 202 G CA -0.921 44.247 45.100 0.114 0.000 0.836 202 G HN 0.274 nan 8.290 nan 0.000 0.517 203 I N 1.561 122.171 120.570 0.067 0.000 2.342 203 I HA 0.483 4.652 4.170 -0.001 0.000 0.291 203 I C 1.112 177.260 176.117 0.050 0.000 1.010 203 I CA -0.684 60.653 61.300 0.062 0.000 1.308 203 I CB 0.807 38.838 38.000 0.050 0.000 1.400 203 I HN 0.724 nan 8.210 nan 0.000 0.488 204 A N 6.863 129.717 122.820 0.058 0.000 2.475 204 A HA 0.178 4.497 4.320 -0.001 0.000 0.293 204 A C 1.188 178.790 177.584 0.031 0.000 1.252 204 A CA -0.248 51.805 52.037 0.026 0.000 0.920 204 A CB -0.082 18.949 19.000 0.051 0.000 1.125 204 A HN 0.714 nan 8.150 nan 0.000 0.528 205 E N 1.280 121.485 120.200 0.008 0.000 2.011 205 E HA -0.006 4.344 4.350 -0.001 0.000 0.191 205 E C 0.209 176.814 176.600 0.008 0.000 0.980 205 E CA 1.192 57.599 56.400 0.012 0.000 0.814 205 E CB 0.102 29.805 29.700 0.004 0.000 0.775 205 E HN 0.841 nan 8.360 nan 0.000 0.454 206 D N -1.643 118.752 120.400 -0.009 0.000 2.759 206 D HA 0.376 5.016 4.640 -0.001 0.000 0.321 206 D C -1.387 174.900 176.300 -0.022 0.000 1.267 206 D CA -0.676 53.320 54.000 -0.006 0.000 0.933 206 D CB 1.419 42.218 40.800 -0.001 0.000 1.431 206 D HN -0.065 nan 8.370 nan 0.000 0.504 207 I N 1.318 121.884 120.570 -0.006 0.000 2.433 207 I HA 0.234 4.404 4.170 -0.001 0.000 0.292 207 I C -0.203 175.940 176.117 0.044 0.000 1.001 207 I CA -0.696 60.614 61.300 0.017 0.000 1.119 207 I CB 1.456 39.465 38.000 0.016 0.000 1.289 207 I HN 0.315 nan 8.210 nan 0.000 0.438 208 D N 4.669 125.128 120.400 0.098 0.000 2.341 208 D HA -0.094 4.545 4.640 -0.001 0.000 0.235 208 D C 0.693 177.058 176.300 0.107 0.000 1.265 208 D CA 0.305 54.383 54.000 0.129 0.000 0.888 208 D CB 0.800 41.741 40.800 0.234 0.000 1.192 208 D HN 0.571 nan 8.370 nan 0.000 0.462 209 D N 0.349 120.773 120.400 0.039 0.000 2.363 209 D HA -0.136 4.503 4.640 -0.001 0.000 0.220 209 D C 1.279 177.512 176.300 -0.111 0.000 0.994 209 D CA 0.434 54.387 54.000 -0.080 0.000 0.890 209 D CB -0.213 40.470 40.800 -0.196 0.000 0.906 209 D HN 0.221 nan 8.370 nan 0.000 0.530 210 F N 0.273 120.300 119.950 0.129 0.000 2.678 210 F HA 0.345 4.871 4.527 -0.001 0.000 0.305 210 F C 1.950 177.917 175.800 0.278 0.000 1.090 210 F CA 0.182 58.282 58.000 0.166 0.000 1.272 210 F CB 0.804 39.877 39.000 0.122 0.000 1.060 210 F HN 0.159 nan 8.300 nan 0.000 0.576 211 G N 1.037 110.105 108.800 0.447 0.000 2.141 211 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.242 211 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.242 211 G C 0.461 175.777 174.900 0.692 0.000 0.982 211 G CA -0.436 45.014 45.100 0.583 0.000 0.662 211 G HN 0.299 nan 8.290 nan 0.000 0.527 212 R N -0.765 120.016 120.500 0.467 0.000 2.531 212 R HA 0.562 4.901 4.340 -0.001 0.000 0.273 212 R C 0.089 176.444 176.300 0.091 0.000 1.070 212 R CA -0.769 55.542 56.100 0.352 0.000 1.112 212 R CB 0.944 31.372 30.300 0.214 0.000 1.049 212 R HN 0.182 nan 8.270 nan 0.000 0.508 213 L N 3.597 124.638 121.223 -0.304 0.000 2.290 213 L HA 0.243 4.582 4.340 -0.001 0.000 0.284 213 L C -0.661 176.045 176.870 -0.272 0.000 1.078 213 L CA -0.030 54.457 54.840 -0.589 0.000 0.815 213 L CB 0.767 41.989 42.059 -1.394 0.000 1.162 213 L HN 0.419 nan 8.230 nan 0.000 0.435 214 I N 7.214 127.693 120.570 -0.151 0.000 2.312 214 I HA 0.265 4.434 4.170 -0.001 0.000 0.291 214 I C 0.077 176.159 176.117 -0.059 0.000 1.031 214 I CA -0.044 61.213 61.300 -0.072 0.000 1.293 214 I CB 0.462 38.444 38.000 -0.031 0.000 1.403 214 I HN 0.515 nan 8.210 nan 0.000 0.484 215 I N 6.446 126.998 120.570 -0.029 0.000 2.433 215 I HA 0.392 4.562 4.170 -0.001 0.000 0.292 215 I C 0.467 176.593 176.117 0.014 0.000 1.001 215 I CA -0.764 60.548 61.300 0.020 0.000 1.119 215 I CB 1.964 40.041 38.000 0.127 0.000 1.289 215 I HN 0.421 nan 8.210 nan 0.000 0.438 216 R N 6.306 126.820 120.500 0.023 0.000 2.215 216 R HA 0.452 4.791 4.340 -0.001 0.000 0.337 216 R C -1.113 175.203 176.300 0.028 0.000 1.010 216 R CA -0.828 55.279 56.100 0.011 0.000 0.871 216 R CB 0.654 30.960 30.300 0.011 0.000 1.134 216 R HN 0.461 nan 8.270 nan 0.000 0.477 217 L N 2.889 124.118 121.223 0.010 0.000 2.472 217 L HA 0.058 4.397 4.340 -0.001 0.000 0.260 217 L C 1.411 178.292 176.870 0.019 0.000 1.209 217 L CA 0.375 55.232 54.840 0.028 0.000 0.817 217 L CB 0.659 42.710 42.059 -0.014 0.000 1.106 217 L HN 0.539 nan 8.230 nan 0.000 0.479 218 D N -0.648 119.770 120.400 0.029 0.000 2.309 218 D HA -0.134 4.506 4.640 -0.001 0.000 0.212 218 D C 1.914 178.219 176.300 0.009 0.000 0.968 218 D CA 1.367 55.380 54.000 0.021 0.000 0.882 218 D CB 0.018 40.834 40.800 0.026 0.000 0.918 218 D HN 0.682 nan 8.370 nan 0.000 0.503 219 S N -1.277 114.423 115.700 0.001 0.000 2.461 219 S HA 0.173 4.642 4.470 -0.001 0.000 0.228 219 S C 1.868 176.462 174.600 -0.011 0.000 1.005 219 S CA 0.879 59.074 58.200 -0.008 0.000 0.942 219 S CB 0.404 63.593 63.200 -0.018 0.000 0.776 219 S HN 0.317 nan 8.310 nan 0.000 0.514 220 G N 1.003 109.795 108.800 -0.012 0.000 2.218 220 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.216 220 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.216 220 G C -0.130 174.755 174.900 -0.025 0.000 0.994 220 G CA 0.054 45.146 45.100 -0.013 0.000 0.637 220 G HN 0.752 nan 8.290 nan 0.000 0.505 221 E N 0.715 120.892 120.200 -0.039 0.000 2.414 221 E HA 0.414 4.763 4.350 -0.001 0.000 0.263 221 E C -0.301 176.256 176.600 -0.073 0.000 1.000 221 E CA -0.194 56.169 56.400 -0.062 0.000 0.914 221 E CB 0.816 30.462 29.700 -0.089 0.000 0.948 221 E HN 0.157 nan 8.360 nan 0.000 0.444 222 V N 5.306 125.176 119.914 -0.073 0.000 2.384 222 V HA 0.302 4.421 4.120 -0.001 0.000 0.287 222 V C -0.288 175.746 176.094 -0.101 0.000 1.020 222 V CA -0.594 61.665 62.300 -0.069 0.000 0.850 222 V CB 1.580 33.379 31.823 -0.039 0.000 0.987 222 V HN 0.660 nan 8.190 nan 0.000 0.436 223 K N 3.803 124.126 120.400 -0.129 0.000 2.207 223 K HA 0.620 4.940 4.320 -0.001 0.000 0.255 223 K C -0.906 175.653 176.600 -0.068 0.000 0.941 223 K CA -0.874 55.321 56.287 -0.153 0.000 0.825 223 K CB 2.219 34.505 32.500 -0.356 0.000 1.119 223 K HN 0.495 nan 8.250 nan 0.000 0.430 224 K N 1.857 122.231 120.400 -0.044 0.000 2.316 224 K HA 0.280 4.599 4.320 -0.001 0.000 0.267 224 K C -0.851 175.749 176.600 0.001 0.000 1.025 224 K CA -0.608 55.669 56.287 -0.017 0.000 0.896 224 K CB 1.485 33.991 32.500 0.011 0.000 1.124 224 K HN 0.166 nan 8.250 nan 0.000 0.451 225 V N 5.270 125.165 119.914 -0.032 0.000 2.432 225 V HA 0.339 4.458 4.120 -0.001 0.000 0.275 225 V C 0.228 176.390 176.094 0.113 0.000 1.043 225 V CA -0.714 61.589 62.300 0.005 0.000 0.925 225 V CB 0.650 32.407 31.823 -0.110 0.000 0.985 225 V HN 0.623 nan 8.190 nan 0.000 0.466 226 I N 4.686 125.379 120.570 0.206 0.000 2.498 226 I HA 0.363 4.532 4.170 -0.001 0.000 0.301 226 I C -0.432 175.922 176.117 0.394 0.000 0.984 226 I CA -0.924 60.518 61.300 0.237 0.000 1.204 226 I CB 1.356 39.355 38.000 -0.002 0.000 1.362 226 I HN 0.698 nan 8.210 nan 0.000 0.471 227 Y N 2.896 123.433 120.300 0.395 0.000 2.504 227 Y HA 0.699 5.248 4.550 -0.001 0.000 0.351 227 Y C 0.489 176.411 175.900 0.036 0.000 0.988 227 Y CA -0.670 57.510 58.100 0.133 0.000 1.239 227 Y CB 0.288 38.540 38.460 -0.347 0.000 1.128 227 Y HN 0.619 nan 8.280 nan 0.000 0.525 228 G N 2.848 111.728 108.800 0.134 0.000 2.710 228 G HA2 0.097 4.056 3.960 -0.001 0.000 0.198 228 G HA3 0.097 4.056 3.960 -0.001 0.000 0.198 228 G C -0.541 174.398 174.900 0.065 0.000 1.797 228 G CA -0.132 45.002 45.100 0.057 0.000 0.759 228 G HN 0.583 nan 8.290 nan 0.000 0.808 229 D N 0.404 120.839 120.400 0.058 0.000 2.559 229 D HA 0.289 4.928 4.640 -0.001 0.000 0.234 229 D C 0.668 177.003 176.300 0.058 0.000 1.226 229 D CA -0.401 53.626 54.000 0.045 0.000 0.830 229 D CB 0.752 41.569 40.800 0.028 0.000 1.028 229 D HN 0.445 nan 8.370 nan 0.000 0.492 230 V N -1.968 118.005 119.914 0.098 0.000 2.607 230 V HA 0.600 4.719 4.120 -0.001 0.000 0.289 230 V C -0.038 176.117 176.094 0.102 0.000 1.053 230 V CA -0.614 61.751 62.300 0.110 0.000 0.996 230 V CB 1.716 33.656 31.823 0.195 0.000 0.995 230 V HN 0.111 nan 8.190 nan 0.000 0.476 231 S N 6.026 121.757 115.700 0.051 0.000 2.530 231 S HA 0.513 4.982 4.470 -0.001 0.000 0.322 231 S C -0.768 173.837 174.600 0.009 0.000 1.085 231 S CA -0.738 57.481 58.200 0.032 0.000 1.096 231 S CB 1.059 64.263 63.200 0.007 0.000 0.988 231 S HN 0.967 nan 8.310 nan 0.000 0.466 232 L N 7.240 128.485 121.223 0.037 0.000 2.278 232 L HA 0.550 4.889 4.340 -0.001 0.000 0.287 232 L C 0.049 176.827 176.870 -0.153 0.000 1.072 232 L CA 0.079 54.899 54.840 -0.033 0.000 0.819 232 L CB 0.266 42.378 42.059 0.089 0.000 1.176 232 L HN 0.883 nan 8.230 nan 0.000 0.435 233 R N 3.522 123.906 120.500 -0.194 0.000 2.740 233 R HA 0.633 4.972 4.340 -0.001 0.000 0.282 233 R C -1.486 174.685 176.300 -0.214 0.000 0.969 233 R CA -0.711 55.291 56.100 -0.163 0.000 0.918 233 R CB 1.201 31.467 30.300 -0.057 0.000 1.175 233 R HN 0.267 nan 8.270 nan 0.000 0.464 234 F N 2.392 122.370 119.950 0.047 0.000 2.408 234 F HA 0.463 4.989 4.527 -0.001 0.000 0.344 234 F C 0.064 175.859 175.800 -0.008 0.000 1.112 234 F CA -0.568 57.450 58.000 0.031 0.000 1.096 234 F CB 1.229 40.252 39.000 0.038 0.000 1.129 234 F HN 0.300 nan 8.300 nan 0.000 0.486 235 L N 0.000 121.340 121.223 0.195 0.000 2.949 235 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 235 L CA 0.000 54.894 54.840 0.091 0.000 0.813 235 L CB 0.000 42.094 42.059 0.058 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502