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 3i3q_1_A DATA FIRST_RESID 13 DATA SEQUENCE EPLAAGAVIL RRFAFNAAEQ LIRDINDVAS QSPFRQMVTP GGYTMSVAMT DATA SEQUENCE NCGHLGWTTH RQGYLYSPID PQTNKPWPAM PQSFHNLCQR AATAAGYPDF DATA SEQUENCE QPDACLINRY APGAKLSLHQ DKDEPDLRAP IVSVSLGLPA IFQFGGLKRN DATA SEQUENCE DPLKRLLLEH GDVVVWGGES RLFYHGIQPL KAGFHPLTID CRYNLTFRQA DATA SEQUENCE GKK 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.587 176.600 -0.022 0.000 1.382 13 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 13 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 14 P HA 0.033 nan 4.420 nan 0.000 0.249 14 P C 0.683 177.987 177.300 0.007 0.000 1.737 14 P CA -0.116 62.982 63.100 -0.003 0.000 1.128 14 P CB 0.087 31.790 31.700 0.004 0.000 1.942 15 L N 2.156 123.369 121.223 -0.017 0.000 2.012 15 L HA 0.001 4.339 4.340 -0.003 0.000 0.210 15 L C 0.846 177.768 176.870 0.087 0.000 1.073 15 L CA 2.138 56.964 54.840 -0.024 0.000 0.748 15 L CB -0.594 41.355 42.059 -0.183 0.000 0.891 15 L HN 0.412 nan 8.230 nan 0.000 0.431 16 A N -2.705 120.181 122.820 0.111 0.000 2.540 16 A HA 0.702 5.020 4.320 -0.003 0.000 0.291 16 A C -0.864 176.794 177.584 0.123 0.000 1.083 16 A CA -0.404 51.761 52.037 0.213 0.000 0.650 16 A CB -0.290 18.994 19.000 0.474 0.000 1.292 16 A HN 0.404 nan 8.150 nan 0.000 0.435 17 A N -0.281 122.610 122.820 0.118 0.000 2.545 17 A HA 0.506 4.823 4.320 -0.003 0.000 0.253 17 A C 1.636 179.228 177.584 0.013 0.000 1.074 17 A CA 1.274 53.342 52.037 0.051 0.000 0.760 17 A CB -1.137 17.895 19.000 0.054 0.000 1.005 17 A HN 2.856 nan 8.150 nan 0.000 0.506 18 G N 0.854 109.671 108.800 0.029 0.000 2.179 18 G HA2 0.179 4.137 3.960 -0.003 0.000 0.260 18 G HA3 0.179 4.137 3.960 -0.003 0.000 0.260 18 G C 0.359 175.355 174.900 0.160 0.000 0.977 18 G CA 0.503 45.655 45.100 0.087 0.000 0.641 18 G HN 2.284 nan 8.290 nan 0.000 0.533 19 A N -0.824 122.053 122.820 0.094 0.000 2.386 19 A HA 1.032 5.350 4.320 -0.003 0.000 0.311 19 A C -0.073 177.509 177.584 -0.003 0.000 1.068 19 A CA -0.043 52.036 52.037 0.070 0.000 0.743 19 A CB 2.345 21.356 19.000 0.019 0.000 1.258 19 A HN 1.918 nan 8.150 nan 0.000 0.429 20 V N -0.009 119.889 119.914 -0.028 0.000 3.049 20 V HA 0.779 4.897 4.120 -0.003 0.000 0.309 20 V C -0.676 175.363 176.094 -0.091 0.000 1.148 20 V CA -0.736 61.529 62.300 -0.058 0.000 0.990 20 V CB 1.596 33.389 31.823 -0.050 0.000 1.039 20 V HN 1.059 nan 8.190 nan 0.000 0.430 21 I N 3.252 123.771 120.570 -0.086 0.000 2.378 21 I HA 0.557 4.724 4.170 -0.003 0.000 0.291 21 I C -1.031 175.047 176.117 -0.065 0.000 0.992 21 I CA -0.945 60.302 61.300 -0.088 0.000 1.154 21 I CB 1.235 39.188 38.000 -0.079 0.000 1.315 21 I HN 0.720 nan 8.210 nan 0.000 0.448 22 L N 8.198 129.375 121.223 -0.076 0.000 2.360 22 L HA 0.484 4.822 4.340 -0.003 0.000 0.265 22 L C 0.207 177.111 176.870 0.057 0.000 1.066 22 L CA -0.512 54.311 54.840 -0.028 0.000 0.929 22 L CB 0.298 42.240 42.059 -0.193 0.000 1.306 22 L HN 0.561 nan 8.230 nan 0.000 0.434 23 R N 3.524 124.052 120.500 0.047 0.000 2.489 23 R HA 0.164 4.502 4.340 -0.003 0.000 0.287 23 R C 0.320 176.663 176.300 0.071 0.000 1.053 23 R CA -0.441 55.684 56.100 0.041 0.000 1.036 23 R CB 0.366 30.673 30.300 0.011 0.000 0.966 23 R HN 0.417 nan 8.270 nan 0.000 0.432 24 R N 1.597 122.138 120.500 0.069 0.000 3.863 24 R HA -0.265 4.073 4.340 -0.003 0.000 0.313 24 R C 0.702 177.081 176.300 0.132 0.000 1.202 24 R CA 0.912 57.059 56.100 0.080 0.000 0.852 24 R CB -2.523 27.748 30.300 -0.049 0.000 1.292 24 R HN 0.725 nan 8.270 nan 0.000 0.519 25 F N 0.631 120.582 119.950 0.002 0.000 2.171 25 F HA -0.105 4.419 4.527 -0.004 0.000 0.300 25 F C 2.025 177.833 175.800 0.012 0.000 1.090 25 F CA 2.075 60.075 58.000 0.001 0.000 1.293 25 F CB 0.105 39.091 39.000 -0.023 0.000 1.013 25 F HN 0.207 nan 8.300 nan 0.000 0.486 26 A N -1.223 121.698 122.820 0.168 0.000 2.379 26 A HA 0.090 4.408 4.320 -0.003 0.000 0.236 26 A C 1.498 179.075 177.584 -0.011 0.000 1.272 26 A CA -0.333 51.736 52.037 0.053 0.000 0.886 26 A CB -1.420 17.611 19.000 0.052 0.000 0.962 26 A HN 0.497 nan 8.150 nan 0.000 0.504 27 F N 1.477 121.357 119.950 -0.115 0.000 2.095 27 F HA -0.219 4.306 4.527 -0.004 0.000 0.298 27 F C 1.872 177.645 175.800 -0.046 0.000 1.104 27 F CA 2.209 60.146 58.000 -0.104 0.000 1.232 27 F CB -0.010 38.969 39.000 -0.034 0.000 0.987 27 F HN 0.283 nan 8.300 nan 0.000 0.475 28 N N 0.514 119.246 118.700 0.054 0.000 2.244 28 N HA -0.091 4.647 4.740 -0.003 0.000 0.183 28 N C 1.765 177.228 175.510 -0.079 0.000 1.016 28 N CA 1.286 54.320 53.050 -0.027 0.000 0.866 28 N CB -0.652 37.844 38.487 0.015 0.000 0.980 28 N HN 0.403 nan 8.380 nan 0.000 0.430 29 A N 0.399 123.175 122.820 -0.073 0.000 2.169 29 A HA 0.347 4.665 4.320 -0.003 0.000 0.212 29 A C 2.225 179.779 177.584 -0.051 0.000 1.153 29 A CA 0.887 52.897 52.037 -0.044 0.000 0.756 29 A CB -0.300 18.686 19.000 -0.023 0.000 0.813 29 A HN 0.236 nan 8.150 nan 0.000 0.471 30 A N 0.509 123.260 122.820 -0.117 0.000 1.917 30 A HA -0.247 4.071 4.320 -0.003 0.000 0.219 30 A C 1.937 179.522 177.584 0.002 0.000 1.182 30 A CA 2.023 54.002 52.037 -0.097 0.000 0.633 30 A CB -0.520 18.339 19.000 -0.235 0.000 0.819 30 A HN 0.643 nan 8.150 nan 0.000 0.448 31 E N -0.819 119.376 120.200 -0.008 0.000 2.058 31 E HA -0.301 4.047 4.350 -0.003 0.000 0.194 31 E C 2.193 178.817 176.600 0.040 0.000 0.997 31 E CA 1.720 58.134 56.400 0.024 0.000 0.801 31 E CB -0.187 29.514 29.700 0.002 0.000 0.746 31 E HN 0.643 nan 8.360 nan 0.000 0.450 32 Q N 0.414 120.237 119.800 0.037 0.000 2.084 32 Q HA -0.124 4.214 4.340 -0.003 0.000 0.202 32 Q C 2.092 178.161 176.000 0.115 0.000 0.978 32 Q CA 1.653 57.495 55.803 0.065 0.000 0.844 32 Q CB -0.266 28.509 28.738 0.062 0.000 0.898 32 Q HN 0.433 nan 8.270 nan 0.000 0.426 33 L N -0.360 120.931 121.223 0.112 0.000 2.046 33 L HA -0.162 4.175 4.340 -0.003 0.000 0.208 33 L C 2.365 179.337 176.870 0.171 0.000 1.077 33 L CA 1.133 56.080 54.840 0.180 0.000 0.747 33 L CB -0.460 41.606 42.059 0.011 0.000 0.896 33 L HN 0.285 nan 8.230 nan 0.000 0.432 34 I N -0.728 119.887 120.570 0.076 0.000 2.315 34 I HA -0.242 3.926 4.170 -0.003 0.000 0.248 34 I C 2.757 178.895 176.117 0.036 0.000 1.117 34 I CA 1.051 62.364 61.300 0.021 0.000 1.404 34 I CB -0.283 37.745 38.000 0.048 0.000 1.071 34 I HN 0.175 nan 8.210 nan 0.000 0.419 35 R N 0.604 121.141 120.500 0.062 0.000 2.081 35 R HA -0.172 4.166 4.340 -0.003 0.000 0.235 35 R C 1.784 178.113 176.300 0.048 0.000 1.131 35 R CA 1.559 57.690 56.100 0.051 0.000 0.960 35 R CB -0.381 29.948 30.300 0.049 0.000 0.856 35 R HN 0.377 nan 8.270 nan 0.000 0.436 36 D N 0.565 121.017 120.400 0.086 0.000 2.178 36 D HA -0.082 4.556 4.640 -0.003 0.000 0.202 36 D C 1.914 178.224 176.300 0.016 0.000 0.974 36 D CA 0.873 54.891 54.000 0.030 0.000 0.841 36 D CB -0.055 40.769 40.800 0.039 0.000 0.953 36 D HN 0.222 nan 8.370 nan 0.000 0.478 37 I N 1.336 121.985 120.570 0.131 0.000 2.179 37 I HA -0.267 3.900 4.170 -0.003 0.000 0.242 37 I C 1.986 178.103 176.117 0.000 0.000 1.088 37 I CA 0.813 62.158 61.300 0.075 0.000 1.357 37 I CB -0.177 37.765 38.000 -0.097 0.000 1.051 37 I HN -0.050 nan 8.210 nan 0.000 0.409 38 N N 0.630 119.334 118.700 0.006 0.000 2.166 38 N HA -0.225 4.513 4.740 -0.003 0.000 0.186 38 N C 1.510 177.028 175.510 0.013 0.000 1.019 38 N CA 1.590 54.664 53.050 0.039 0.000 0.856 38 N CB -0.519 37.999 38.487 0.052 0.000 0.993 38 N HN 0.392 nan 8.380 nan 0.000 0.426 39 D N 0.666 121.060 120.400 -0.010 0.000 2.097 39 D HA -0.072 4.566 4.640 -0.003 0.000 0.195 39 D C 1.920 178.190 176.300 -0.051 0.000 0.989 39 D CA 0.601 54.584 54.000 -0.028 0.000 0.827 39 D CB -0.002 40.773 40.800 -0.043 0.000 0.966 39 D HN -0.075 nan 8.370 nan 0.000 0.456 40 V N 0.767 120.630 119.914 -0.084 0.000 2.287 40 V HA -0.223 3.895 4.120 -0.003 0.000 0.248 40 V C 2.531 178.567 176.094 -0.096 0.000 1.053 40 V CA 1.901 64.142 62.300 -0.098 0.000 1.027 40 V CB -0.927 30.813 31.823 -0.139 0.000 0.646 40 V HN 0.356 nan 8.190 nan 0.000 0.447 41 A N 0.423 123.166 122.820 -0.128 0.000 2.067 41 A HA -0.142 4.176 4.320 -0.003 0.000 0.219 41 A C 2.459 180.014 177.584 -0.048 0.000 1.158 41 A CA 1.678 53.614 52.037 -0.168 0.000 0.661 41 A CB -0.577 18.308 19.000 -0.192 0.000 0.801 41 A HN 0.694 nan 8.150 nan 0.000 0.452 42 S N -0.766 114.924 115.700 -0.017 0.000 2.447 42 S HA -0.173 4.295 4.470 -0.003 0.000 0.233 42 S C 1.740 176.334 174.600 -0.011 0.000 1.006 42 S CA 1.333 59.535 58.200 0.002 0.000 0.957 42 S CB -0.233 62.971 63.200 0.006 0.000 0.773 42 S HN 0.713 nan 8.310 nan 0.000 0.507 43 Q N 0.513 120.298 119.800 -0.025 0.000 2.274 43 Q HA 0.310 4.648 4.340 -0.003 0.000 0.198 43 Q C 0.199 176.178 176.000 -0.034 0.000 0.955 43 Q CA 0.530 56.316 55.803 -0.029 0.000 0.859 43 Q CB 0.253 28.975 28.738 -0.027 0.000 0.956 43 Q HN 0.367 nan 8.270 nan 0.000 0.516 44 S N 2.117 117.805 115.700 -0.020 0.000 2.601 44 S HA 0.373 4.841 4.470 -0.003 0.000 0.312 44 S C -2.513 172.073 174.600 -0.025 0.000 1.107 44 S CA -1.154 57.049 58.200 0.006 0.000 1.129 44 S CB 1.230 64.526 63.200 0.160 0.000 0.982 44 S HN -0.012 nan 8.310 nan 0.000 0.469 45 P HA 0.165 nan 4.420 nan 0.000 0.272 45 P C -0.383 176.917 177.300 0.001 0.000 1.223 45 P CA -0.354 62.742 63.100 -0.006 0.000 0.784 45 P CB 0.301 32.033 31.700 0.054 0.000 0.923 46 F N 2.165 122.183 119.950 0.112 0.000 2.602 46 F HA 0.140 4.665 4.527 -0.003 0.000 0.367 46 F C 1.681 177.535 175.800 0.090 0.000 1.126 46 F CA 0.831 58.897 58.000 0.111 0.000 1.321 46 F CB 0.362 39.428 39.000 0.111 0.000 1.094 46 F HN 0.220 nan 8.300 nan 0.000 0.594 47 R N 3.035 123.707 120.500 0.287 0.000 2.668 47 R HA 0.341 4.679 4.340 -0.003 0.000 0.272 47 R C -1.914 174.479 176.300 0.155 0.000 1.019 47 R CA -0.996 55.213 56.100 0.181 0.000 0.894 47 R CB 1.040 31.422 30.300 0.136 0.000 1.228 47 R HN 0.700 nan 8.270 nan 0.000 0.460 48 Q N 2.943 122.805 119.800 0.102 0.000 2.296 48 Q HA 0.428 4.766 4.340 -0.003 0.000 0.257 48 Q C -0.245 175.796 176.000 0.069 0.000 0.942 48 Q CA -0.124 55.723 55.803 0.072 0.000 0.939 48 Q CB 1.727 30.484 28.738 0.032 0.000 1.198 48 Q HN 0.462 nan 8.270 nan 0.000 0.429 49 M N 1.416 121.068 119.600 0.087 0.000 2.573 49 M HA 0.511 4.989 4.480 -0.003 0.000 0.309 49 M C -0.511 175.833 176.300 0.074 0.000 1.202 49 M CA -1.062 54.285 55.300 0.078 0.000 0.975 49 M CB 1.689 34.335 32.600 0.076 0.000 1.600 49 M HN 0.240 nan 8.290 nan 0.000 0.479 50 V N 0.420 120.375 119.914 0.068 0.000 2.483 50 V HA 0.384 4.502 4.120 -0.003 0.000 0.295 50 V C 0.405 176.563 176.094 0.106 0.000 1.035 50 V CA -0.789 61.557 62.300 0.076 0.000 0.896 50 V CB 1.415 33.273 31.823 0.058 0.000 0.986 50 V HN 0.995 nan 8.190 nan 0.000 0.447 51 T N 2.328 116.976 114.554 0.156 0.000 2.816 51 T HA 0.308 4.656 4.350 -0.003 0.000 0.282 51 T C -1.872 172.911 174.700 0.139 0.000 0.993 51 T CA -1.693 60.506 62.100 0.166 0.000 0.994 51 T CB 1.371 70.370 68.868 0.217 0.000 1.025 51 T HN 0.431 nan 8.240 nan 0.000 0.529 52 P HA 0.113 nan 4.420 nan 0.000 0.222 52 P C 1.529 178.897 177.300 0.113 0.000 1.147 52 P CA 0.746 63.918 63.100 0.120 0.000 0.790 52 P CB -0.312 31.465 31.700 0.128 0.000 0.780 53 G N -1.164 107.710 108.800 0.124 0.000 2.744 53 G HA2 0.171 4.129 3.960 -0.003 0.000 0.211 53 G HA3 0.171 4.129 3.960 -0.003 0.000 0.211 53 G C 1.123 176.099 174.900 0.127 0.000 1.143 53 G CA 0.483 45.651 45.100 0.114 0.000 0.788 53 G HN 0.388 nan 8.290 nan 0.000 0.534 54 G N -1.654 107.228 108.800 0.136 0.000 2.131 54 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.223 54 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.223 54 G C 0.020 175.003 174.900 0.139 0.000 0.990 54 G CA 0.220 45.389 45.100 0.115 0.000 0.671 54 G HN 0.612 nan 8.290 nan 0.000 0.521 55 Y N 2.194 122.522 120.300 0.048 0.000 2.350 55 Y HA 0.579 5.127 4.550 -0.003 0.000 0.340 55 Y C 0.613 176.541 175.900 0.047 0.000 1.006 55 Y CA -0.066 58.060 58.100 0.044 0.000 1.166 55 Y CB 1.194 39.681 38.460 0.045 0.000 1.168 55 Y HN 0.075 nan 8.280 nan 0.000 0.502 56 T N 8.223 122.493 114.554 -0.474 0.000 2.729 56 T HA 0.274 4.622 4.350 -0.003 0.000 0.296 56 T C 0.169 174.632 174.700 -0.396 0.000 0.928 56 T CA -0.326 61.596 62.100 -0.298 0.000 1.045 56 T CB 0.008 68.748 68.868 -0.213 0.000 0.902 56 T HN 0.609 nan 8.240 nan 0.000 0.500 57 M N 2.498 122.051 119.600 -0.077 0.000 2.233 57 M HA 0.116 4.594 4.480 -0.003 0.000 0.350 57 M C 1.697 177.994 176.300 -0.006 0.000 1.176 57 M CA -0.298 55.030 55.300 0.047 0.000 1.150 57 M CB 1.077 33.762 32.600 0.143 0.000 1.530 57 M HN 0.788 nan 8.290 nan 0.000 0.459 58 S N 1.574 117.289 115.700 0.026 0.000 2.446 58 S HA 0.024 4.492 4.470 -0.003 0.000 0.225 58 S C 0.691 175.265 174.600 -0.043 0.000 1.016 58 S CA -0.246 57.954 58.200 -0.000 0.000 0.943 58 S CB -0.107 63.117 63.200 0.040 0.000 0.786 58 S HN 0.614 nan 8.310 nan 0.000 0.508 59 V N 2.239 122.099 119.914 -0.089 0.000 2.686 59 V HA 0.665 4.783 4.120 -0.003 0.000 0.295 59 V C 0.208 176.218 176.094 -0.141 0.000 1.055 59 V CA -0.345 61.785 62.300 -0.284 0.000 1.050 59 V CB 0.600 32.096 31.823 -0.545 0.000 0.984 59 V HN 0.614 nan 8.190 nan 0.000 0.482 60 A N 7.791 130.527 122.820 -0.140 0.000 2.306 60 A HA 0.900 5.218 4.320 -0.003 0.000 0.330 60 A C -0.431 177.262 177.584 0.182 0.000 1.146 60 A CA -0.715 51.342 52.037 0.033 0.000 0.827 60 A CB 1.042 20.053 19.000 0.018 0.000 1.178 60 A HN 0.920 nan 8.150 nan 0.000 0.490 61 M N 0.486 120.289 119.600 0.338 0.000 2.593 61 M HA 0.586 5.064 4.480 -0.003 0.000 0.290 61 M C -0.244 176.217 176.300 0.269 0.000 1.244 61 M CA -0.314 55.199 55.300 0.356 0.000 0.857 61 M CB 2.768 35.500 32.600 0.220 0.000 1.738 61 M HN 0.807 nan 8.290 nan 0.000 0.461 62 T N -0.011 114.584 114.554 0.068 0.000 2.681 62 T HA 0.618 4.966 4.350 -0.003 0.000 0.296 62 T C -1.887 172.692 174.700 -0.201 0.000 1.157 62 T CA -0.710 61.337 62.100 -0.088 0.000 1.025 62 T CB 1.737 70.413 68.868 -0.320 0.000 1.441 62 T HN 0.782 nan 8.240 nan 0.000 0.504 63 N N -0.488 118.015 118.700 -0.329 0.000 2.610 63 N HA 0.653 5.391 4.740 -0.003 0.000 0.264 63 N C -1.297 174.085 175.510 -0.213 0.000 1.348 63 N CA -0.485 52.271 53.050 -0.491 0.000 0.819 63 N CB 1.971 39.706 38.487 -1.254 0.000 1.521 63 N HN 0.990 nan 8.380 nan 0.000 0.497 64 C N -1.684 117.518 119.300 -0.163 0.000 3.291 64 C HA 0.988 5.446 4.460 -0.003 0.000 0.316 64 C C 0.584 175.566 174.990 -0.013 0.000 1.391 64 C CA -0.054 58.946 59.018 -0.030 0.000 1.394 64 C CB 0.881 28.571 27.740 -0.084 0.000 1.744 64 C HN 1.056 nan 8.230 nan 0.000 0.461 65 G N -0.081 108.753 108.800 0.056 0.000 2.610 65 G HA2 -0.035 3.923 3.960 -0.003 0.000 0.304 65 G HA3 -0.035 3.923 3.960 -0.003 0.000 0.304 65 G C 0.218 175.208 174.900 0.149 0.000 1.309 65 G CA 0.476 45.634 45.100 0.096 0.000 0.906 65 G HN 1.512 nan 8.290 nan 0.000 0.521 66 H N -0.394 118.718 119.070 0.070 0.000 2.326 66 H HA 0.115 4.669 4.556 -0.003 0.000 0.301 66 H C 1.023 176.446 175.328 0.158 0.000 1.081 66 H CA 1.618 57.725 56.048 0.099 0.000 1.334 66 H CB 0.037 29.833 29.762 0.057 0.000 1.385 66 H HN 0.321 nan 8.280 nan 0.000 0.504 67 L N 0.645 121.882 121.223 0.024 0.000 2.329 67 L HA 0.460 4.798 4.340 -0.003 0.000 0.279 67 L C 0.285 177.112 176.870 -0.071 0.000 1.014 67 L CA -0.655 54.196 54.840 0.018 0.000 0.814 67 L CB 2.198 44.291 42.059 0.056 0.000 1.257 67 L HN 0.136 nan 8.230 nan 0.000 0.424 68 G N 0.762 109.465 108.800 -0.162 0.000 2.495 68 G HA2 0.402 4.360 3.960 -0.003 0.000 0.318 68 G HA3 0.402 4.360 3.960 -0.003 0.000 0.318 68 G C -2.277 172.584 174.900 -0.065 0.000 1.257 68 G CA -0.416 44.267 45.100 -0.695 0.000 0.962 68 G HN 0.579 nan 8.290 nan 0.000 0.483 69 W N 3.007 124.131 121.300 -0.293 0.000 2.351 69 W HA 0.609 5.266 4.660 -0.004 0.000 0.311 69 W C 0.377 176.791 176.519 -0.175 0.000 1.168 69 W CA -0.024 57.113 57.345 -0.346 0.000 1.200 69 W CB 1.548 30.726 29.460 -0.469 0.000 1.221 69 W HN 0.732 nan 8.180 nan 0.000 0.519 70 T N 2.048 116.140 114.554 -0.771 0.000 2.816 70 T HA 0.721 5.069 4.350 -0.003 0.000 0.299 70 T C -0.831 173.240 174.700 -1.048 0.000 1.230 70 T CA -0.848 60.859 62.100 -0.654 0.000 1.007 70 T CB 1.824 70.616 68.868 -0.126 0.000 1.289 70 T HN 0.463 nan 8.240 nan 0.000 0.508 71 T N 0.048 114.178 114.554 -0.706 0.000 2.853 71 T HA 0.678 5.026 4.350 -0.003 0.000 0.311 71 T C -1.696 172.834 174.700 -0.284 0.000 1.307 71 T CA -0.576 61.173 62.100 -0.585 0.000 1.019 71 T CB 1.300 69.849 68.868 -0.531 0.000 1.264 71 T HN 1.174 nan 8.240 nan 0.000 0.497 72 H N 0.610 119.623 119.070 -0.094 0.000 2.984 72 H HA 0.493 5.047 4.556 -0.004 0.000 0.277 72 H C 0.437 175.757 175.328 -0.012 0.000 1.502 72 H CA -0.921 55.101 56.048 -0.042 0.000 1.195 72 H CB 0.759 30.492 29.762 -0.047 0.000 1.866 72 H HN 0.497 nan 8.280 nan 0.000 0.594 73 R N -0.566 120.099 120.500 0.274 0.000 2.193 73 R HA -0.076 4.262 4.340 -0.003 0.000 0.229 73 R C 1.303 177.721 176.300 0.196 0.000 1.110 73 R CA 1.415 57.617 56.100 0.171 0.000 0.988 73 R CB 0.052 30.399 30.300 0.078 0.000 0.871 73 R HN 0.504 nan 8.270 nan 0.000 0.458 74 Q N -0.447 119.580 119.800 0.377 0.000 2.319 74 Q HA 0.219 4.557 4.340 -0.003 0.000 0.202 74 Q C 0.585 176.676 176.000 0.150 0.000 0.896 74 Q CA 0.533 56.474 55.803 0.229 0.000 0.942 74 Q CB 1.718 30.558 28.738 0.170 0.000 1.083 74 Q HN 0.396 nan 8.270 nan 0.000 0.510 75 G N 0.513 109.343 108.800 0.048 0.000 2.368 75 G HA2 0.161 4.119 3.960 -0.003 0.000 0.302 75 G HA3 0.161 4.119 3.960 -0.003 0.000 0.302 75 G C -1.866 172.837 174.900 -0.329 0.000 1.329 75 G CA -0.593 44.435 45.100 -0.120 0.000 0.935 75 G HN 0.121 nan 8.290 nan 0.000 0.590 76 Y N -0.767 119.348 120.300 -0.308 0.000 2.662 76 Y HA 0.918 5.466 4.550 -0.003 0.000 0.335 76 Y C -0.317 175.334 175.900 -0.414 0.000 1.066 76 Y CA -0.855 56.940 58.100 -0.507 0.000 1.116 76 Y CB 2.051 40.248 38.460 -0.438 0.000 1.308 76 Y HN 1.510 nan 8.280 nan 0.000 0.502 77 L N -0.816 120.147 121.223 -0.434 0.000 3.002 77 L HA 0.519 4.857 4.340 -0.003 0.000 0.267 77 L C -2.499 174.258 176.870 -0.189 0.000 0.997 77 L CA -1.085 53.583 54.840 -0.287 0.000 0.961 77 L CB 1.755 43.660 42.059 -0.256 0.000 1.502 77 L HN 0.822 nan 8.230 nan 0.000 0.408 78 Y N 1.341 121.704 120.300 0.104 0.000 2.335 78 Y HA 0.719 5.267 4.550 -0.003 0.000 0.339 78 Y C 0.427 176.384 175.900 0.095 0.000 0.987 78 Y CA 0.177 58.362 58.100 0.143 0.000 1.140 78 Y CB 1.999 40.575 38.460 0.194 0.000 1.173 78 Y HN 0.779 nan 8.280 nan 0.000 0.486 79 S N 3.022 118.901 115.700 0.298 0.000 2.588 79 S HA 0.461 4.929 4.470 -0.003 0.000 0.275 79 S C -2.671 172.086 174.600 0.262 0.000 1.130 79 S CA -1.592 56.734 58.200 0.209 0.000 0.855 79 S CB 2.563 65.849 63.200 0.143 0.000 1.116 79 S HN 0.331 nan 8.310 nan 0.000 0.472 80 P HA 0.247 nan 4.420 nan 0.000 0.236 80 P C -0.176 177.122 177.300 -0.004 0.000 1.177 80 P CA 0.386 63.466 63.100 -0.035 0.000 0.773 80 P CB 0.040 31.595 31.700 -0.243 0.000 0.878 81 I N 0.996 121.508 120.570 -0.096 0.000 2.404 81 I HA 0.242 4.410 4.170 -0.003 0.000 0.293 81 I C 0.263 175.985 176.117 -0.659 0.000 0.992 81 I CA -1.364 59.726 61.300 -0.351 0.000 1.149 81 I CB 1.323 39.204 38.000 -0.198 0.000 1.315 81 I HN -0.171 nan 8.210 nan 0.000 0.446 82 D N 9.055 128.723 120.400 -1.220 0.000 2.339 82 D HA 0.152 4.790 4.640 -0.003 0.000 0.256 82 D C -1.581 174.373 176.300 -0.577 0.000 1.214 82 D CA -1.875 51.240 54.000 -1.476 0.000 0.877 82 D CB 1.607 41.435 40.800 -1.620 0.000 1.111 82 D HN 0.230 nan 8.370 nan 0.000 0.478 83 P HA -0.143 nan 4.420 nan 0.000 0.225 83 P C 1.146 178.369 177.300 -0.128 0.000 1.148 83 P CA 0.881 63.892 63.100 -0.149 0.000 0.779 83 P CB 0.450 32.124 31.700 -0.043 0.000 0.780 84 Q N 0.099 119.811 119.800 -0.147 0.000 2.163 84 Q HA -0.054 4.284 4.340 -0.003 0.000 0.198 84 Q C 1.902 177.831 176.000 -0.118 0.000 0.954 84 Q CA 1.919 57.664 55.803 -0.096 0.000 0.851 84 Q CB -0.111 28.594 28.738 -0.054 0.000 0.928 84 Q HN 0.288 nan 8.270 nan 0.000 0.459 85 T N -4.060 110.383 114.554 -0.185 0.000 3.014 85 T HA 0.162 4.510 4.350 -0.003 0.000 0.250 85 T C 0.309 174.913 174.700 -0.160 0.000 1.060 85 T CA 0.476 62.480 62.100 -0.160 0.000 1.040 85 T CB -0.016 68.742 68.868 -0.183 0.000 0.971 85 T HN 0.435 nan 8.240 nan 0.000 0.497 86 N N 0.521 119.104 118.700 -0.194 0.000 2.741 86 N HA -0.151 4.587 4.740 -0.003 0.000 0.251 86 N C -0.639 174.769 175.510 -0.171 0.000 1.112 86 N CA 0.974 53.924 53.050 -0.167 0.000 0.750 86 N CB -1.138 37.283 38.487 -0.110 0.000 1.119 86 N HN 0.578 nan 8.380 nan 0.000 0.561 87 K N -0.374 119.892 120.400 -0.223 0.000 2.281 87 K HA 0.528 4.846 4.320 -0.003 0.000 0.242 87 K C -2.667 173.764 176.600 -0.280 0.000 0.971 87 K CA -2.151 54.019 56.287 -0.196 0.000 0.834 87 K CB 1.524 33.933 32.500 -0.152 0.000 1.181 87 K HN -0.233 nan 8.250 nan 0.000 0.435 88 P HA -0.068 nan 4.420 nan 0.000 0.268 88 P C -0.949 176.238 177.300 -0.188 0.000 1.208 88 P CA 0.052 63.045 63.100 -0.178 0.000 0.777 88 P CB 0.306 31.978 31.700 -0.047 0.000 0.875 89 W N 3.112 124.385 121.300 -0.046 0.000 2.148 89 W HA 0.179 4.836 4.660 -0.004 0.000 0.347 89 W C -1.678 174.813 176.519 -0.046 0.000 1.288 89 W CA -1.269 56.049 57.345 -0.046 0.000 1.252 89 W CB -1.226 28.213 29.460 -0.035 0.000 1.156 89 W HN 0.362 nan 8.180 nan 0.000 0.580 90 P HA 0.068 nan 4.420 nan 0.000 0.268 90 P C -0.367 176.970 177.300 0.062 0.000 1.208 90 P CA -0.051 63.090 63.100 0.068 0.000 0.777 90 P CB 0.392 32.100 31.700 0.014 0.000 0.875 91 A N 2.941 125.773 122.820 0.020 0.000 2.466 91 A HA 0.232 4.550 4.320 -0.003 0.000 0.238 91 A C 0.429 177.989 177.584 -0.039 0.000 1.074 91 A CA -0.148 51.897 52.037 0.014 0.000 0.774 91 A CB -0.450 18.547 19.000 -0.004 0.000 1.015 91 A HN 0.584 nan 8.150 nan 0.000 0.498 92 M N 2.715 122.309 119.600 -0.009 0.000 2.303 92 M HA 0.245 4.723 4.480 -0.003 0.000 0.350 92 M C -2.188 174.060 176.300 -0.087 0.000 1.518 92 M CA -1.293 53.995 55.300 -0.020 0.000 1.070 92 M CB -0.206 32.459 32.600 0.108 0.000 1.910 92 M HN 0.331 nan 8.290 nan 0.000 0.458 93 P HA 0.043 nan 4.420 nan 0.000 0.269 93 P C -0.189 177.116 177.300 0.008 0.000 1.209 93 P CA -0.126 62.841 63.100 -0.222 0.000 0.776 93 P CB 0.627 32.020 31.700 -0.511 0.000 0.876 94 Q N 2.577 122.394 119.800 0.028 0.000 2.096 94 Q HA -0.209 4.129 4.340 -0.003 0.000 0.204 94 Q C 1.891 178.000 176.000 0.182 0.000 0.982 94 Q CA 2.548 58.406 55.803 0.093 0.000 0.850 94 Q CB -0.896 27.868 28.738 0.044 0.000 0.901 94 Q HN 0.559 nan 8.270 nan 0.000 0.422 95 S N -1.061 114.752 115.700 0.187 0.000 2.382 95 S HA -0.134 4.334 4.470 -0.003 0.000 0.228 95 S C 1.753 176.567 174.600 0.356 0.000 1.027 95 S CA 1.069 59.410 58.200 0.236 0.000 0.991 95 S CB -0.673 62.673 63.200 0.244 0.000 0.823 95 S HN 0.347 nan 8.310 nan 0.000 0.469 96 F N 2.045 122.083 119.950 0.147 0.000 2.113 96 F HA 0.079 4.603 4.527 -0.004 0.000 0.297 96 F C 2.628 178.471 175.800 0.072 0.000 1.103 96 F CA 0.942 59.092 58.000 0.250 0.000 1.248 96 F CB -1.414 37.815 39.000 0.382 0.000 0.999 96 F HN 0.381 nan 8.300 nan 0.000 0.475 97 H N 0.099 119.298 119.070 0.216 0.000 2.319 97 H HA -0.138 4.416 4.556 -0.004 0.000 0.299 97 H C 2.041 177.338 175.328 -0.052 0.000 1.092 97 H CA 2.241 58.304 56.048 0.024 0.000 1.302 97 H CB -0.243 29.537 29.762 0.029 0.000 1.373 97 H HN 0.007 nan 8.280 nan 0.000 0.497 98 N N 0.500 119.210 118.700 0.017 0.000 2.142 98 N HA -0.134 4.604 4.740 -0.003 0.000 0.186 98 N C 2.104 177.562 175.510 -0.087 0.000 1.023 98 N CA 1.010 54.037 53.050 -0.037 0.000 0.852 98 N CB -0.443 38.085 38.487 0.067 0.000 0.998 98 N HN 0.347 nan 8.380 nan 0.000 0.424 99 L N 0.660 121.851 121.223 -0.053 0.000 2.056 99 L HA -0.102 4.236 4.340 -0.003 0.000 0.207 99 L C 2.388 179.163 176.870 -0.158 0.000 1.078 99 L CA 1.380 56.199 54.840 -0.035 0.000 0.749 99 L CB -1.021 41.039 42.059 0.002 0.000 0.901 99 L HN 0.245 nan 8.230 nan 0.000 0.433 100 C N 0.225 119.255 119.300 -0.451 0.000 2.413 100 C HA -0.222 4.236 4.460 -0.003 0.000 0.276 100 C C 2.889 177.673 174.990 -0.344 0.000 1.236 100 C CA 1.526 60.148 59.018 -0.660 0.000 1.735 100 C CB -0.644 26.288 27.740 -1.346 0.000 2.031 100 C HN 0.702 nan 8.230 nan 0.000 0.474 101 Q N 0.672 120.259 119.800 -0.355 0.000 2.084 101 Q HA -0.118 4.220 4.340 -0.003 0.000 0.202 101 Q C 2.396 178.340 176.000 -0.093 0.000 0.978 101 Q CA 1.847 57.510 55.803 -0.234 0.000 0.844 101 Q CB -0.478 28.064 28.738 -0.326 0.000 0.898 101 Q HN 0.670 nan 8.270 nan 0.000 0.426 102 R N -0.552 119.927 120.500 -0.035 0.000 2.073 102 R HA -0.054 4.284 4.340 -0.003 0.000 0.234 102 R C 2.249 178.608 176.300 0.099 0.000 1.134 102 R CA 1.233 57.403 56.100 0.115 0.000 0.952 102 R CB -0.537 29.900 30.300 0.229 0.000 0.850 102 R HN 0.349 nan 8.270 nan 0.000 0.433 103 A N 1.258 124.040 122.820 -0.063 0.000 1.898 103 A HA -0.071 4.247 4.320 -0.003 0.000 0.216 103 A C 2.379 179.785 177.584 -0.296 0.000 1.181 103 A CA 1.584 53.323 52.037 -0.496 0.000 0.620 103 A CB -0.585 18.140 19.000 -0.459 0.000 0.819 103 A HN 0.390 nan 8.150 nan 0.000 0.442 104 A N -1.011 121.728 122.820 -0.135 0.000 1.933 104 A HA -0.086 4.232 4.320 -0.003 0.000 0.218 104 A C 2.301 179.891 177.584 0.011 0.000 1.175 104 A CA 2.312 54.334 52.037 -0.026 0.000 0.628 104 A CB -1.221 17.860 19.000 0.134 0.000 0.814 104 A HN 0.426 nan 8.150 nan 0.000 0.444 105 T N 0.234 114.783 114.554 -0.009 0.000 2.737 105 T HA -0.005 4.343 4.350 -0.003 0.000 0.265 105 T C 2.226 176.910 174.700 -0.026 0.000 1.038 105 T CA 1.552 63.652 62.100 -0.001 0.000 1.144 105 T CB -0.460 68.415 68.868 0.012 0.000 0.866 105 T HN 0.596 nan 8.240 nan 0.000 0.434 106 A N 1.190 123.981 122.820 -0.049 0.000 2.024 106 A HA 0.172 4.490 4.320 -0.003 0.000 0.220 106 A C 2.345 179.867 177.584 -0.102 0.000 1.164 106 A CA 1.656 53.656 52.037 -0.062 0.000 0.643 106 A CB -0.699 18.243 19.000 -0.097 0.000 0.806 106 A HN 0.508 nan 8.150 nan 0.000 0.451 107 A N -2.070 120.682 122.820 -0.113 0.000 2.251 107 A HA 0.436 4.754 4.320 -0.003 0.000 0.209 107 A C 1.654 179.173 177.584 -0.109 0.000 1.187 107 A CA 1.097 53.093 52.037 -0.068 0.000 0.823 107 A CB -0.738 18.261 19.000 -0.002 0.000 0.846 107 A HN 1.849 nan 8.150 nan 0.000 0.486 108 G N -2.218 106.498 108.800 -0.140 0.000 2.141 108 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.231 108 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.231 108 G C -0.103 174.552 174.900 -0.408 0.000 0.984 108 G CA 0.308 45.244 45.100 -0.273 0.000 0.660 108 G HN 0.520 nan 8.290 nan 0.000 0.525 109 Y N 0.153 120.403 120.300 -0.082 0.000 2.553 109 Y HA 0.351 4.899 4.550 -0.003 0.000 0.369 109 Y C -0.937 174.951 175.900 -0.019 0.000 0.964 109 Y CA -1.482 56.576 58.100 -0.070 0.000 1.156 109 Y CB 1.340 39.712 38.460 -0.147 0.000 1.218 109 Y HN 0.139 nan 8.280 nan 0.000 0.630 110 P HA -0.132 nan 4.420 nan 0.000 0.222 110 P C 0.218 177.565 177.300 0.077 0.000 1.147 110 P CA 1.411 64.546 63.100 0.058 0.000 0.790 110 P CB 0.564 32.273 31.700 0.016 0.000 0.780 111 D N -1.045 119.416 120.400 0.103 0.000 2.328 111 D HA 0.037 4.675 4.640 -0.003 0.000 0.221 111 D C 0.398 176.781 176.300 0.140 0.000 1.072 111 D CA -0.314 53.741 54.000 0.092 0.000 0.850 111 D CB -0.512 40.329 40.800 0.069 0.000 0.922 111 D HN 0.119 nan 8.370 nan 0.000 0.516 112 F N 2.530 122.474 119.950 -0.011 0.000 2.578 112 F HA 0.042 4.567 4.527 -0.004 0.000 0.381 112 F C 0.314 176.081 175.800 -0.056 0.000 1.069 112 F CA 0.015 57.986 58.000 -0.048 0.000 1.231 112 F CB 0.493 39.439 39.000 -0.089 0.000 1.086 112 F HN -0.244 nan 8.300 nan 0.000 0.564 113 Q N 8.565 128.118 119.800 -0.413 0.000 2.558 113 Q HA 0.287 4.625 4.340 -0.003 0.000 0.252 113 Q C -2.515 173.123 176.000 -0.603 0.000 1.015 113 Q CA -1.835 53.710 55.803 -0.429 0.000 0.720 113 Q CB 1.482 30.125 28.738 -0.159 0.000 1.215 113 Q HN 0.448 nan 8.270 nan 0.000 0.500 114 P HA 0.137 nan 4.420 nan 0.000 0.275 114 P C -0.249 176.955 177.300 -0.160 0.000 1.228 114 P CA -0.128 62.655 63.100 -0.529 0.000 0.786 114 P CB 1.063 32.517 31.700 -0.411 0.000 0.927 115 D N -0.108 120.258 120.400 -0.057 0.000 2.513 115 D HA 0.435 5.073 4.640 -0.003 0.000 0.222 115 D C -0.217 176.118 176.300 0.059 0.000 1.210 115 D CA -0.534 53.480 54.000 0.023 0.000 0.825 115 D CB 0.234 41.052 40.800 0.031 0.000 1.037 115 D HN 0.411 nan 8.370 nan 0.000 0.506 116 A N -0.417 122.432 122.820 0.048 0.000 2.540 116 A HA 0.609 4.926 4.320 -0.003 0.000 0.297 116 A C -1.541 176.059 177.584 0.027 0.000 1.056 116 A CA -0.850 51.202 52.037 0.026 0.000 0.700 116 A CB 1.497 20.487 19.000 -0.017 0.000 1.280 116 A HN 0.318 nan 8.150 nan 0.000 0.398 117 C N 3.817 123.084 119.300 -0.054 0.000 2.442 117 C HA 0.689 5.147 4.460 -0.003 0.000 0.335 117 C C -0.956 173.921 174.990 -0.188 0.000 1.134 117 C CA -0.580 58.308 59.018 -0.216 0.000 1.344 117 C CB -0.228 27.354 27.740 -0.264 0.000 1.956 117 C HN 1.152 nan 8.230 nan 0.000 0.438 118 L N 7.545 128.664 121.223 -0.174 0.000 2.305 118 L HA 0.676 5.014 4.340 -0.003 0.000 0.281 118 L C -0.458 176.363 176.870 -0.082 0.000 1.085 118 L CA 0.185 54.956 54.840 -0.115 0.000 0.813 118 L CB 0.758 42.772 42.059 -0.074 0.000 1.157 118 L HN 0.633 nan 8.230 nan 0.000 0.436 119 I N 5.103 125.676 120.570 0.005 0.000 2.330 119 I HA 0.333 4.501 4.170 -0.003 0.000 0.289 119 I C -0.423 175.879 176.117 0.308 0.000 1.001 119 I CA -0.418 60.971 61.300 0.149 0.000 1.193 119 I CB 0.958 39.073 38.000 0.191 0.000 1.345 119 I HN 0.678 nan 8.210 nan 0.000 0.461 120 N N 5.739 124.594 118.700 0.258 0.000 2.430 120 N HA 0.472 5.210 4.740 -0.003 0.000 0.292 120 N C -0.588 175.006 175.510 0.139 0.000 1.051 120 N CA -0.822 52.318 53.050 0.150 0.000 0.917 120 N CB 1.548 40.081 38.487 0.076 0.000 1.164 120 N HN 0.488 nan 8.380 nan 0.000 0.484 121 R N 2.575 122.976 120.500 -0.164 0.000 2.439 121 R HA 0.295 4.633 4.340 -0.003 0.000 0.310 121 R C -1.570 174.466 176.300 -0.439 0.000 0.955 121 R CA -0.552 55.301 56.100 -0.412 0.000 0.853 121 R CB 0.525 30.280 30.300 -0.909 0.000 1.171 121 R HN 0.552 nan 8.270 nan 0.000 0.449 122 Y N 2.786 122.931 120.300 -0.259 0.000 2.369 122 Y HA 0.449 4.997 4.550 -0.004 0.000 0.337 122 Y C 0.581 176.367 175.900 -0.189 0.000 0.961 122 Y CA -0.413 57.593 58.100 -0.157 0.000 1.186 122 Y CB 1.854 40.258 38.460 -0.092 0.000 1.139 122 Y HN 0.676 nan 8.280 nan 0.000 0.494 123 A N 5.205 128.003 122.820 -0.037 0.000 2.272 123 A HA 0.636 4.954 4.320 -0.003 0.000 0.275 123 A C -2.593 175.002 177.584 0.020 0.000 1.096 123 A CA -1.953 50.061 52.037 -0.039 0.000 0.822 123 A CB 0.010 18.982 19.000 -0.046 0.000 1.088 123 A HN 0.489 nan 8.150 nan 0.000 0.495 124 P HA 0.248 nan 4.420 nan 0.000 0.264 124 P C 0.928 178.251 177.300 0.038 0.000 1.193 124 P CA 2.069 65.185 63.100 0.028 0.000 0.763 124 P CB 0.577 32.291 31.700 0.023 0.000 0.810 125 G N 1.934 110.765 108.800 0.050 0.000 2.241 125 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.244 125 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.244 125 G C 0.486 175.436 174.900 0.085 0.000 0.998 125 G CA 0.024 45.158 45.100 0.057 0.000 0.621 125 G HN 0.849 nan 8.290 nan 0.000 0.519 126 A N 0.383 123.269 122.820 0.111 0.000 2.386 126 A HA 0.686 5.004 4.320 -0.003 0.000 0.248 126 A C 0.494 178.242 177.584 0.274 0.000 1.082 126 A CA 1.272 53.404 52.037 0.159 0.000 0.789 126 A CB 0.395 19.469 19.000 0.124 0.000 1.025 126 A HN 1.525 nan 8.150 nan 0.000 0.490 127 K N -0.159 120.407 120.400 0.275 0.000 2.548 127 K HA 0.751 5.069 4.320 -0.003 0.000 0.282 127 K C -1.974 174.822 176.600 0.326 0.000 1.006 127 K CA -0.879 55.591 56.287 0.304 0.000 0.892 127 K CB 1.306 33.914 32.500 0.181 0.000 1.499 127 K HN 0.522 nan 8.250 nan 0.000 0.433 128 L N 1.462 122.878 121.223 0.322 0.000 2.415 128 L HA 0.377 4.715 4.340 -0.003 0.000 0.268 128 L C -1.103 175.874 176.870 0.178 0.000 0.984 128 L CA 0.009 54.995 54.840 0.244 0.000 0.853 128 L CB 1.847 44.106 42.059 0.333 0.000 1.215 128 L HN 0.801 nan 8.230 nan 0.000 0.419 129 S N 3.698 119.452 115.700 0.090 0.000 2.558 129 S HA 0.180 4.648 4.470 -0.003 0.000 0.287 129 S C 0.069 174.736 174.600 0.113 0.000 1.321 129 S CA -0.321 57.901 58.200 0.037 0.000 1.048 129 S CB 0.306 63.447 63.200 -0.099 0.000 0.844 129 S HN 0.617 nan 8.310 nan 0.000 0.512 130 L N 5.233 126.477 121.223 0.034 0.000 2.640 130 L HA 0.057 4.395 4.340 -0.003 0.000 0.280 130 L C 0.456 177.378 176.870 0.086 0.000 1.229 130 L CA 1.297 56.132 54.840 -0.008 0.000 0.919 130 L CB -0.306 41.718 42.059 -0.057 0.000 1.168 130 L HN 0.838 nan 8.230 nan 0.000 0.496 131 H N 2.734 121.708 119.070 -0.159 0.000 2.932 131 H HA 0.450 5.004 4.556 -0.004 0.000 0.307 131 H C -1.604 173.398 175.328 -0.543 0.000 1.391 131 H CA -1.131 54.779 56.048 -0.231 0.000 1.130 131 H CB 0.895 30.514 29.762 -0.238 0.000 1.836 131 H HN 0.618 nan 8.280 nan 0.000 0.522 132 Q N 0.369 119.850 119.800 -0.531 0.000 2.306 132 Q HA 0.286 4.624 4.340 -0.003 0.000 0.265 132 Q C -1.204 174.789 176.000 -0.013 0.000 1.022 132 Q CA -0.980 54.560 55.803 -0.438 0.000 0.853 132 Q CB 1.910 30.313 28.738 -0.560 0.000 1.327 132 Q HN 0.425 nan 8.270 nan 0.000 0.449 133 D N 2.155 122.669 120.400 0.190 0.000 2.468 133 D HA 0.067 4.705 4.640 -0.003 0.000 0.218 133 D C 0.211 176.562 176.300 0.086 0.000 1.155 133 D CA 0.075 54.183 54.000 0.179 0.000 0.924 133 D CB 0.389 41.331 40.800 0.237 0.000 1.029 133 D HN 0.421 nan 8.370 nan 0.000 0.515 134 K N 0.056 120.482 120.400 0.042 0.000 2.469 134 K HA 0.171 4.489 4.320 -0.003 0.000 0.204 134 K C -0.136 176.525 176.600 0.101 0.000 1.047 134 K CA -0.338 55.981 56.287 0.053 0.000 1.072 134 K CB 0.730 33.243 32.500 0.022 0.000 0.863 134 K HN -0.153 nan 8.250 nan 0.000 0.530 135 D N 1.755 122.226 120.400 0.119 0.000 2.349 135 D HA -0.007 4.630 4.640 -0.003 0.000 0.215 135 D C -0.517 176.016 176.300 0.387 0.000 1.016 135 D CA 0.654 54.811 54.000 0.261 0.000 0.870 135 D CB 0.284 41.167 40.800 0.137 0.000 0.917 135 D HN 0.309 nan 8.370 nan 0.000 0.524 136 E N 1.292 121.638 120.200 0.242 0.000 2.200 136 E HA 0.142 4.490 4.350 -0.003 0.000 0.283 136 E C -1.311 175.351 176.600 0.104 0.000 1.015 136 E CA -1.639 54.846 56.400 0.142 0.000 0.819 136 E CB 1.276 31.000 29.700 0.040 0.000 1.081 136 E HN -0.032 nan 8.360 nan 0.000 0.397 137 P HA -0.192 nan 4.420 nan 0.000 0.215 137 P C -0.006 177.324 177.300 0.051 0.000 1.157 137 P CA 1.170 64.316 63.100 0.077 0.000 0.874 137 P CB 0.304 32.045 31.700 0.069 0.000 0.790 138 D N 0.018 120.439 120.400 0.034 0.000 2.456 138 D HA 0.136 4.774 4.640 -0.003 0.000 0.219 138 D C 1.066 177.375 176.300 0.015 0.000 1.126 138 D CA -0.290 53.725 54.000 0.026 0.000 0.890 138 D CB -0.126 40.689 40.800 0.025 0.000 1.025 138 D HN -0.012 nan 8.370 nan 0.000 0.511 139 L N 3.102 124.334 121.223 0.015 0.000 2.650 139 L HA 0.070 4.408 4.340 -0.003 0.000 0.235 139 L C 1.963 178.821 176.870 -0.021 0.000 1.149 139 L CA 0.207 55.044 54.840 -0.004 0.000 0.887 139 L CB -0.040 42.026 42.059 0.011 0.000 1.021 139 L HN 0.155 nan 8.230 nan 0.000 0.441 140 R N 0.566 121.063 120.500 -0.005 0.000 2.193 140 R HA 0.114 4.452 4.340 -0.003 0.000 0.213 140 R C 1.053 177.334 176.300 -0.032 0.000 1.055 140 R CA 0.470 56.571 56.100 0.001 0.000 0.995 140 R CB -0.097 30.218 30.300 0.025 0.000 0.893 140 R HN 0.233 nan 8.270 nan 0.000 0.459 141 A N 2.931 125.718 122.820 -0.054 0.000 2.363 141 A HA 0.345 4.663 4.320 -0.003 0.000 0.270 141 A C -2.132 175.201 177.584 -0.418 0.000 1.121 141 A CA -1.597 50.369 52.037 -0.119 0.000 0.800 141 A CB 0.163 19.220 19.000 0.096 0.000 1.052 141 A HN -0.036 nan 8.150 nan 0.000 0.493 142 P HA 0.348 nan 4.420 nan 0.000 0.277 142 P C -0.735 175.900 177.300 -1.107 0.000 1.271 142 P CA -0.307 62.126 63.100 -1.112 0.000 0.795 142 P CB 0.757 31.440 31.700 -1.696 0.000 1.101 143 I N 0.550 120.478 120.570 -1.070 0.000 2.377 143 I HA 0.247 4.414 4.170 -0.003 0.000 0.293 143 I C 0.090 175.666 176.117 -0.902 0.000 0.987 143 I CA -0.808 59.888 61.300 -1.006 0.000 1.185 143 I CB 1.341 38.407 38.000 -1.555 0.000 1.341 143 I HN 0.030 nan 8.210 nan 0.000 0.455 144 V N 5.221 124.851 119.914 -0.474 0.000 2.384 144 V HA 0.383 4.501 4.120 -0.003 0.000 0.287 144 V C 0.133 176.192 176.094 -0.059 0.000 1.020 144 V CA -0.394 61.764 62.300 -0.238 0.000 0.850 144 V CB 1.743 33.535 31.823 -0.051 0.000 0.987 144 V HN 0.820 nan 8.190 nan 0.000 0.436 145 S N 4.568 120.205 115.700 -0.106 0.000 2.707 145 S HA 0.665 5.133 4.470 -0.003 0.000 0.312 145 S C -0.844 173.741 174.600 -0.025 0.000 1.116 145 S CA -0.439 57.736 58.200 -0.040 0.000 1.078 145 S CB 1.224 64.418 63.200 -0.009 0.000 0.997 145 S HN 0.448 nan 8.310 nan 0.000 0.477 146 V N 4.575 124.494 119.914 0.008 0.000 2.427 146 V HA 0.525 4.643 4.120 -0.003 0.000 0.286 146 V C 0.210 176.288 176.094 -0.027 0.000 1.034 146 V CA -0.609 61.687 62.300 -0.006 0.000 0.893 146 V CB 1.696 33.534 31.823 0.026 0.000 0.982 146 V HN 0.858 nan 8.190 nan 0.000 0.452 147 S N 5.730 121.403 115.700 -0.046 0.000 2.489 147 S HA 0.812 5.279 4.470 -0.003 0.000 0.291 147 S C -0.545 174.037 174.600 -0.031 0.000 1.151 147 S CA -0.472 57.706 58.200 -0.037 0.000 1.082 147 S CB 0.876 64.037 63.200 -0.065 0.000 1.019 147 S HN 0.515 nan 8.310 nan 0.000 0.492 148 L N 2.071 123.313 121.223 0.031 0.000 2.455 148 L HA 0.753 5.091 4.340 -0.003 0.000 0.264 148 L C 0.614 177.545 176.870 0.102 0.000 0.968 148 L CA -0.456 54.443 54.840 0.099 0.000 0.827 148 L CB 1.868 44.004 42.059 0.128 0.000 1.317 148 L HN 0.926 nan 8.230 nan 0.000 0.407 149 G N 1.881 110.713 108.800 0.054 0.000 2.503 149 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.235 149 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.235 149 G C -0.484 174.184 174.900 -0.388 0.000 1.179 149 G CA -0.620 44.149 45.100 -0.552 0.000 0.944 149 G HN 0.495 nan 8.290 nan 0.000 0.580 150 L N 3.425 124.528 121.223 -0.200 0.000 2.483 150 L HA 0.318 4.656 4.340 -0.003 0.000 0.276 150 L C -1.229 175.619 176.870 -0.038 0.000 1.213 150 L CA -1.109 53.698 54.840 -0.055 0.000 0.843 150 L CB 0.334 42.368 42.059 -0.042 0.000 1.107 150 L HN 0.491 nan 8.230 nan 0.000 0.487 151 P HA 0.286 nan 4.420 nan 0.000 0.278 151 P C -1.266 176.015 177.300 -0.032 0.000 1.238 151 P CA -0.339 62.761 63.100 -0.000 0.000 0.794 151 P CB 1.510 33.227 31.700 0.030 0.000 0.955 152 A N 3.010 125.802 122.820 -0.047 0.000 2.515 152 A HA 0.659 4.976 4.320 -0.003 0.000 0.296 152 A C -0.563 177.018 177.584 -0.005 0.000 1.094 152 A CA -0.913 51.087 52.037 -0.061 0.000 0.718 152 A CB 1.068 19.966 19.000 -0.170 0.000 1.307 152 A HN 0.445 nan 8.150 nan 0.000 0.408 153 I N 1.723 122.303 120.570 0.016 0.000 2.312 153 I HA 0.227 4.395 4.170 -0.003 0.000 0.291 153 I C -0.757 175.436 176.117 0.127 0.000 1.031 153 I CA -0.029 61.308 61.300 0.062 0.000 1.293 153 I CB 0.545 38.567 38.000 0.036 0.000 1.403 153 I HN 0.608 nan 8.210 nan 0.000 0.484 154 F N 6.872 126.810 119.950 -0.020 0.000 2.408 154 F HA 0.343 4.867 4.527 -0.004 0.000 0.344 154 F C 0.057 175.872 175.800 0.026 0.000 1.112 154 F CA -0.333 57.670 58.000 0.004 0.000 1.096 154 F CB 0.807 39.804 39.000 -0.005 0.000 1.129 154 F HN 0.414 nan 8.300 nan 0.000 0.486 155 Q N 5.881 125.466 119.800 -0.359 0.000 2.257 155 Q HA 0.386 4.724 4.340 -0.003 0.000 0.255 155 Q C -1.666 173.952 176.000 -0.636 0.000 0.920 155 Q CA -0.575 55.014 55.803 -0.357 0.000 0.927 155 Q CB 2.298 30.896 28.738 -0.232 0.000 1.229 155 Q HN 0.655 nan 8.270 nan 0.000 0.433 156 F N 1.154 120.774 119.950 -0.549 0.000 2.579 156 F HA 0.583 5.108 4.527 -0.004 0.000 0.325 156 F C -0.094 175.544 175.800 -0.270 0.000 1.162 156 F CA -0.388 57.309 58.000 -0.505 0.000 0.946 156 F CB 1.299 40.048 39.000 -0.418 0.000 1.211 156 F HN 0.596 nan 8.300 nan 0.000 0.447 157 G N 2.427 110.849 108.800 -0.630 0.000 3.310 157 G HA2 0.647 4.605 3.960 -0.003 0.000 0.176 157 G HA3 0.647 4.605 3.960 -0.003 0.000 0.176 157 G C -0.192 174.265 174.900 -0.738 0.000 1.307 157 G CA -0.119 44.684 45.100 -0.495 0.000 0.935 157 G HN 0.960 nan 8.290 nan 0.000 0.628 158 G N -1.701 106.640 108.800 -0.765 0.000 3.262 158 G HA2 0.444 4.402 3.960 -0.003 0.000 0.229 158 G HA3 0.444 4.402 3.960 -0.003 0.000 0.229 158 G C 0.205 174.556 174.900 -0.915 0.000 1.280 158 G CA -0.142 44.158 45.100 -1.334 0.000 0.951 158 G HN 0.604 nan 8.290 nan 0.000 0.589 159 L N -0.762 120.065 121.223 -0.659 0.000 2.291 159 L HA 0.364 4.702 4.340 -0.003 0.000 0.214 159 L C 0.966 177.904 176.870 0.114 0.000 1.120 159 L CA 1.220 56.029 54.840 -0.052 0.000 0.799 159 L CB -0.458 41.649 42.059 0.080 0.000 0.925 159 L HN 0.271 nan 8.230 nan 0.000 0.446 160 K N -0.944 119.429 120.400 -0.045 0.000 2.203 160 K HA 0.248 4.565 4.320 -0.003 0.000 0.251 160 K C 0.629 176.952 176.600 -0.461 0.000 0.944 160 K CA -0.693 55.534 56.287 -0.101 0.000 0.829 160 K CB 2.030 34.454 32.500 -0.126 0.000 1.125 160 K HN -0.175 nan 8.250 nan 0.000 0.430 161 R N 1.605 121.633 120.500 -0.787 0.000 2.127 161 R HA -0.166 4.172 4.340 -0.003 0.000 0.238 161 R C 1.308 177.247 176.300 -0.601 0.000 1.134 161 R CA 2.096 57.510 56.100 -1.144 0.000 0.975 161 R CB 0.019 29.841 30.300 -0.797 0.000 0.865 161 R HN 0.632 nan 8.270 nan 0.000 0.447 162 N N -0.021 118.450 118.700 -0.381 0.000 2.336 162 N HA -0.054 4.684 4.740 -0.003 0.000 0.189 162 N C -0.781 174.589 175.510 -0.234 0.000 1.113 162 N CA 0.114 53.007 53.050 -0.262 0.000 0.858 162 N CB -0.020 38.356 38.487 -0.185 0.000 0.970 162 N HN 0.006 nan 8.380 nan 0.000 0.471 163 D N 2.431 122.666 120.400 -0.275 0.000 2.399 163 D HA 0.206 4.844 4.640 -0.003 0.000 0.241 163 D C -2.100 174.061 176.300 -0.231 0.000 1.133 163 D CA -0.980 52.872 54.000 -0.246 0.000 0.890 163 D CB 0.638 41.255 40.800 -0.307 0.000 1.201 163 D HN 0.150 nan 8.370 nan 0.000 0.432 164 P HA 0.042 nan 4.420 nan 0.000 0.264 164 P C -0.457 176.744 177.300 -0.164 0.000 1.183 164 P CA 0.210 63.221 63.100 -0.148 0.000 0.763 164 P CB 0.495 32.129 31.700 -0.110 0.000 0.807 165 L N 3.360 124.497 121.223 -0.144 0.000 2.309 165 L HA 0.392 4.730 4.340 -0.003 0.000 0.282 165 L C 0.774 177.593 176.870 -0.085 0.000 1.036 165 L CA -0.706 54.049 54.840 -0.142 0.000 0.806 165 L CB 1.052 43.021 42.059 -0.151 0.000 1.220 165 L HN 0.220 nan 8.230 nan 0.000 0.429 166 K N 3.012 123.381 120.400 -0.052 0.000 2.143 166 K HA 0.512 4.830 4.320 -0.003 0.000 0.272 166 K C -0.632 175.958 176.600 -0.015 0.000 1.001 166 K CA -0.642 55.642 56.287 -0.005 0.000 0.915 166 K CB 1.306 33.838 32.500 0.054 0.000 1.047 166 K HN 0.463 nan 8.250 nan 0.000 0.458 167 R N 2.594 123.094 120.500 0.000 0.000 2.409 167 R HA 0.370 4.708 4.340 -0.003 0.000 0.313 167 R C -1.304 175.023 176.300 0.044 0.000 0.953 167 R CA -0.809 55.298 56.100 0.010 0.000 0.849 167 R CB 0.748 31.047 30.300 -0.003 0.000 1.171 167 R HN 0.210 nan 8.270 nan 0.000 0.458 168 L N 3.608 124.885 121.223 0.090 0.000 2.381 168 L HA 0.379 4.717 4.340 -0.003 0.000 0.274 168 L C -0.801 176.129 176.870 0.101 0.000 0.988 168 L CA -0.702 54.195 54.840 0.096 0.000 0.824 168 L CB 1.744 43.881 42.059 0.130 0.000 1.263 168 L HN 0.439 nan 8.230 nan 0.000 0.410 169 L N 4.322 125.580 121.223 0.057 0.000 2.410 169 L HA 0.337 4.675 4.340 -0.003 0.000 0.273 169 L C -0.817 176.070 176.870 0.028 0.000 1.152 169 L CA 0.574 55.440 54.840 0.042 0.000 0.855 169 L CB 0.183 42.259 42.059 0.029 0.000 1.129 169 L HN 0.441 nan 8.230 nan 0.000 0.463 170 L N 5.575 126.803 121.223 0.008 0.000 2.313 170 L HA 0.515 4.853 4.340 -0.003 0.000 0.283 170 L C -0.122 176.742 176.870 -0.011 0.000 1.013 170 L CA -0.530 54.290 54.840 -0.033 0.000 0.816 170 L CB 1.532 43.525 42.059 -0.110 0.000 1.236 170 L HN 0.662 nan 8.230 nan 0.000 0.419 171 E N 0.742 120.951 120.200 0.014 0.000 2.264 171 E HA 0.251 4.599 4.350 -0.003 0.000 0.260 171 E C -0.571 176.090 176.600 0.102 0.000 0.961 171 E CA -0.923 55.517 56.400 0.067 0.000 0.834 171 E CB 1.504 31.255 29.700 0.084 0.000 1.230 171 E HN 0.462 nan 8.360 nan 0.000 0.412 172 H N 0.429 119.536 119.070 0.062 0.000 3.216 172 H HA -0.100 4.455 4.556 -0.002 0.000 0.283 172 H C 0.801 176.240 175.328 0.184 0.000 0.921 172 H CA 1.891 57.986 56.048 0.080 0.000 1.419 172 H CB -0.042 29.801 29.762 0.134 0.000 1.460 172 H HN 0.830 nan 8.280 nan 0.000 0.553 173 G N 4.579 113.236 108.800 -0.238 0.000 2.234 173 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.235 173 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.235 173 G C -0.006 174.907 174.900 0.021 0.000 0.997 173 G CA 0.142 45.180 45.100 -0.103 0.000 0.623 173 G HN 0.642 nan 8.290 nan 0.000 0.514 174 D N 0.456 120.863 120.400 0.012 0.000 2.414 174 D HA 0.486 5.124 4.640 -0.003 0.000 0.242 174 D C 0.381 176.670 176.300 -0.019 0.000 1.129 174 D CA 0.369 54.373 54.000 0.007 0.000 0.885 174 D CB 1.779 42.563 40.800 -0.027 0.000 1.198 174 D HN 0.273 nan 8.370 nan 0.000 0.437 175 V N 2.142 122.041 119.914 -0.025 0.000 2.588 175 V HA 0.400 4.518 4.120 -0.003 0.000 0.304 175 V C -0.091 175.930 176.094 -0.122 0.000 1.042 175 V CA -0.820 61.435 62.300 -0.076 0.000 0.877 175 V CB 2.195 33.957 31.823 -0.101 0.000 0.996 175 V HN 0.238 nan 8.190 nan 0.000 0.425 176 V N 4.859 124.701 119.914 -0.119 0.000 2.540 176 V HA 0.662 4.780 4.120 -0.003 0.000 0.302 176 V C -0.491 175.602 176.094 -0.002 0.000 1.035 176 V CA -0.600 61.654 62.300 -0.077 0.000 0.873 176 V CB 2.055 33.795 31.823 -0.138 0.000 0.992 176 V HN 0.609 nan 8.190 nan 0.000 0.428 177 V N 4.071 123.988 119.914 0.005 0.000 2.656 177 V HA 0.674 4.792 4.120 -0.003 0.000 0.307 177 V C -0.954 175.208 176.094 0.113 0.000 1.051 177 V CA -0.625 61.621 62.300 -0.089 0.000 0.893 177 V CB 1.812 33.535 31.823 -0.167 0.000 0.999 177 V HN 1.064 nan 8.190 nan 0.000 0.426 178 W N 2.582 123.720 121.300 -0.269 0.000 3.031 178 W HA 0.978 5.636 4.660 -0.004 0.000 0.337 178 W C -0.101 176.226 176.519 -0.321 0.000 1.187 178 W CA -0.416 56.814 57.345 -0.192 0.000 1.166 178 W CB 1.767 31.218 29.460 -0.015 0.000 1.437 178 W HN 0.961 nan 8.180 nan 0.000 0.551 179 G N -0.128 108.665 108.800 -0.013 0.000 2.320 179 G HA2 0.555 4.513 3.960 -0.003 0.000 0.296 179 G HA3 0.555 4.513 3.960 -0.003 0.000 0.296 179 G C 0.161 175.079 174.900 0.030 0.000 1.306 179 G CA 0.094 45.097 45.100 -0.163 0.000 0.836 179 G HN 2.014 nan 8.290 nan 0.000 0.517 180 G N -0.119 108.706 108.800 0.041 0.000 2.622 180 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.307 180 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.307 180 G C 1.081 175.960 174.900 -0.035 0.000 1.226 180 G CA 1.266 46.394 45.100 0.046 0.000 0.997 180 G HN 1.122 nan 8.290 nan 0.000 0.551 181 E N 0.828 120.993 120.200 -0.057 0.000 2.209 181 E HA -0.068 4.280 4.350 -0.003 0.000 0.196 181 E C 2.637 178.995 176.600 -0.404 0.000 0.993 181 E CA 1.615 57.949 56.400 -0.111 0.000 0.819 181 E CB -0.194 29.480 29.700 -0.044 0.000 0.745 181 E HN 0.589 nan 8.360 nan 0.000 0.477 182 S N 0.102 115.457 115.700 -0.575 0.000 2.577 182 S HA 0.147 4.615 4.470 -0.003 0.000 0.219 182 S C 1.447 175.807 174.600 -0.400 0.000 0.962 182 S CA -0.321 57.111 58.200 -1.279 0.000 0.921 182 S CB 0.446 63.165 63.200 -0.801 0.000 0.789 182 S HN -0.009 nan 8.310 nan 0.000 0.497 183 R N 2.022 122.451 120.500 -0.118 0.000 2.117 183 R HA 0.101 4.439 4.340 -0.003 0.000 0.243 183 R C 1.351 177.755 176.300 0.174 0.000 1.143 183 R CA 1.591 57.731 56.100 0.066 0.000 0.968 183 R CB -0.858 29.426 30.300 -0.027 0.000 0.863 183 R HN 0.548 nan 8.270 nan 0.000 0.444 184 L N 0.239 121.535 121.223 0.121 0.000 2.741 184 L HA 0.282 4.620 4.340 -0.003 0.000 0.237 184 L C -0.124 176.858 176.870 0.185 0.000 1.178 184 L CA -0.628 54.294 54.840 0.137 0.000 0.973 184 L CB -0.067 42.045 42.059 0.089 0.000 1.255 184 L HN 0.049 nan 8.230 nan 0.000 0.498 185 F N -0.616 119.280 119.950 -0.090 0.000 2.506 185 F HA 0.044 4.569 4.527 -0.004 0.000 0.351 185 F C 0.623 176.208 175.800 -0.358 0.000 1.136 185 F CA -0.822 56.997 58.000 -0.301 0.000 1.298 185 F CB 0.411 39.037 39.000 -0.623 0.000 1.145 185 F HN -0.087 nan 8.300 nan 0.000 0.593 186 Y N 2.448 122.574 120.300 -0.290 0.000 2.397 186 Y HA 0.139 4.687 4.550 -0.004 0.000 0.335 186 Y C 0.698 176.290 175.900 -0.512 0.000 1.213 186 Y CA 0.120 57.990 58.100 -0.384 0.000 1.391 186 Y CB 0.392 38.638 38.460 -0.358 0.000 1.293 186 Y HN 0.416 nan 8.280 nan 0.000 0.557 187 H N -0.193 118.602 119.070 -0.458 0.000 2.967 187 H HA 0.803 5.356 4.556 -0.004 0.000 0.318 187 H C -0.842 174.257 175.328 -0.383 0.000 1.375 187 H CA -1.061 54.651 56.048 -0.560 0.000 1.132 187 H CB 1.425 30.811 29.762 -0.626 0.000 1.848 187 H HN 0.809 nan 8.280 nan 0.000 0.524 188 G N -0.089 108.573 108.800 -0.231 0.000 2.430 188 G HA2 0.418 4.376 3.960 -0.003 0.000 0.300 188 G HA3 0.418 4.376 3.960 -0.003 0.000 0.300 188 G C -2.001 172.988 174.900 0.149 0.000 1.330 188 G CA -0.709 44.418 45.100 0.045 0.000 0.813 188 G HN 0.447 nan 8.290 nan 0.000 0.487 189 I N 1.006 121.698 120.570 0.203 0.000 2.498 189 I HA 0.337 4.505 4.170 -0.003 0.000 0.290 189 I C 0.145 176.319 176.117 0.094 0.000 1.032 189 I CA -0.512 60.878 61.300 0.150 0.000 1.073 189 I CB 1.602 39.640 38.000 0.064 0.000 1.251 189 I HN 0.573 nan 8.210 nan 0.000 0.426 190 Q N 5.861 125.691 119.800 0.050 0.000 2.368 190 Q HA 0.304 4.642 4.340 -0.003 0.000 0.237 190 Q C -2.211 173.816 176.000 0.044 0.000 0.987 190 Q CA -1.588 54.240 55.803 0.042 0.000 0.896 190 Q CB 0.235 28.988 28.738 0.024 0.000 1.241 190 Q HN 0.285 nan 8.270 nan 0.000 0.485 191 P HA -0.138 nan 4.420 nan 0.000 0.259 191 P C -0.891 176.433 177.300 0.039 0.000 1.163 191 P CA 0.268 63.407 63.100 0.065 0.000 0.760 191 P CB 0.228 31.961 31.700 0.056 0.000 0.762 192 L N 4.189 125.440 121.223 0.046 0.000 2.410 192 L HA 0.141 4.479 4.340 -0.003 0.000 0.273 192 L C 0.685 177.567 176.870 0.020 0.000 1.144 192 L CA 0.050 54.897 54.840 0.013 0.000 0.863 192 L CB -0.029 42.043 42.059 0.021 0.000 1.140 192 L HN 0.207 nan 8.230 nan 0.000 0.463 193 K N 4.679 125.086 120.400 0.012 0.000 2.350 193 K HA 0.468 4.786 4.320 -0.003 0.000 0.279 193 K C -0.248 176.366 176.600 0.023 0.000 1.027 193 K CA -0.216 56.082 56.287 0.020 0.000 0.969 193 K CB 0.758 33.269 32.500 0.019 0.000 0.954 193 K HN 0.820 nan 8.250 nan 0.000 0.474 194 A N 2.819 125.657 122.820 0.029 0.000 2.425 194 A HA 0.547 4.865 4.320 -0.003 0.000 0.242 194 A C 0.382 177.996 177.584 0.050 0.000 1.077 194 A CA 0.539 52.597 52.037 0.036 0.000 0.781 194 A CB 0.359 19.382 19.000 0.038 0.000 1.020 194 A HN 0.941 nan 8.150 nan 0.000 0.494 195 G N -0.900 107.942 108.800 0.069 0.000 2.342 195 G HA2 0.467 4.425 3.960 -0.003 0.000 0.297 195 G HA3 0.467 4.425 3.960 -0.003 0.000 0.297 195 G C -1.588 173.410 174.900 0.163 0.000 1.313 195 G CA -0.555 44.608 45.100 0.104 0.000 0.830 195 G HN 1.175 nan 8.290 nan 0.000 0.506 196 F N 1.225 121.193 119.950 0.031 0.000 2.495 196 F HA 0.754 5.284 4.527 0.005 0.000 0.327 196 F C -0.446 175.384 175.800 0.050 0.000 1.103 196 F CA -0.769 57.251 58.000 0.034 0.000 0.949 196 F CB 1.898 40.904 39.000 0.010 0.000 1.142 196 F HN 0.587 nan 8.300 nan 0.000 0.457 197 H N 7.028 125.560 119.070 -0.897 0.000 2.589 197 H HA 0.356 4.910 4.556 -0.003 0.000 0.351 197 H C -2.369 172.292 175.328 -1.113 0.000 1.074 197 H CA -2.110 53.516 56.048 -0.703 0.000 1.203 197 H CB 2.736 32.267 29.762 -0.386 0.000 1.558 197 H HN 0.358 nan 8.280 nan 0.000 0.522 198 P HA -0.090 nan 4.420 nan 0.000 0.218 198 P C 1.364 178.564 177.300 -0.166 0.000 1.148 198 P CA 1.115 63.969 63.100 -0.410 0.000 0.822 198 P CB 0.435 32.017 31.700 -0.198 0.000 0.784 199 L N -2.076 119.149 121.223 0.004 0.000 2.354 199 L HA 0.068 4.406 4.340 -0.003 0.000 0.212 199 L C 1.867 178.797 176.870 0.099 0.000 1.091 199 L CA 1.620 56.514 54.840 0.089 0.000 0.828 199 L CB -0.875 41.256 42.059 0.119 0.000 0.973 199 L HN 0.085 nan 8.230 nan 0.000 0.461 200 T N -4.375 110.224 114.554 0.074 0.000 3.044 200 T HA 0.227 4.575 4.350 -0.003 0.000 0.260 200 T C 1.274 175.959 174.700 -0.025 0.000 1.019 200 T CA -0.252 61.893 62.100 0.074 0.000 0.921 200 T CB 0.749 69.622 68.868 0.008 0.000 1.053 200 T HN -0.014 nan 8.240 nan 0.000 0.533 201 I N 2.224 122.697 120.570 -0.161 0.000 4.823 201 I HA -0.294 3.874 4.170 -0.003 0.000 0.040 201 I C 0.729 176.773 176.117 -0.122 0.000 0.632 201 I CA 2.448 63.644 61.300 -0.173 0.000 0.503 201 I CB -2.017 36.030 38.000 0.078 0.000 0.507 201 I HN 0.663 nan 8.210 nan 0.000 0.153 202 D N 1.047 121.427 120.400 -0.034 0.000 2.556 202 D HA 0.329 4.967 4.640 -0.003 0.000 0.237 202 D C 0.325 176.585 176.300 -0.066 0.000 1.296 202 D CA 0.469 54.468 54.000 -0.003 0.000 0.807 202 D CB -0.256 40.572 40.800 0.046 0.000 1.084 202 D HN 0.722 nan 8.370 nan 0.000 0.510 203 C N -0.822 118.389 119.300 -0.148 0.000 3.259 203 C HA 0.866 5.324 4.460 -0.003 0.000 0.328 203 C C -0.517 174.315 174.990 -0.263 0.000 1.425 203 C CA -1.182 57.698 59.018 -0.229 0.000 1.465 203 C CB 1.844 29.335 27.740 -0.415 0.000 1.890 203 C HN 0.233 nan 8.230 nan 0.000 0.450 204 R N 0.192 120.543 120.500 -0.249 0.000 2.599 204 R HA 0.662 4.999 4.340 -0.003 0.000 0.295 204 R C -1.974 174.209 176.300 -0.195 0.000 0.963 204 R CA -0.292 55.706 56.100 -0.171 0.000 0.883 204 R CB 1.141 31.377 30.300 -0.106 0.000 1.171 204 R HN 0.847 nan 8.270 nan 0.000 0.450 205 Y N 1.924 122.261 120.300 0.062 0.000 2.487 205 Y HA 0.377 4.924 4.550 -0.004 0.000 0.337 205 Y C 0.309 176.270 175.900 0.102 0.000 1.076 205 Y CA -0.658 57.501 58.100 0.097 0.000 1.115 205 Y CB 1.959 40.462 38.460 0.071 0.000 1.235 205 Y HN 0.568 nan 8.280 nan 0.000 0.468 206 N N 2.620 121.511 118.700 0.320 0.000 2.229 206 N HA 0.444 5.182 4.740 -0.003 0.000 0.298 206 N C -2.174 173.388 175.510 0.086 0.000 1.114 206 N CA -0.443 52.713 53.050 0.177 0.000 0.776 206 N CB 1.563 40.189 38.487 0.231 0.000 1.501 206 N HN 0.712 nan 8.380 nan 0.000 0.474 207 L N 1.966 123.156 121.223 -0.054 0.000 2.305 207 L HA 0.402 4.740 4.340 -0.003 0.000 0.284 207 L C -0.219 176.496 176.870 -0.260 0.000 1.013 207 L CA -0.582 54.100 54.840 -0.263 0.000 0.819 207 L CB 1.896 43.663 42.059 -0.486 0.000 1.227 207 L HN 0.474 nan 8.230 nan 0.000 0.417 208 T N 3.246 117.621 114.554 -0.299 0.000 2.842 208 T HA 0.483 4.831 4.350 -0.003 0.000 0.308 208 T C -0.435 174.109 174.700 -0.260 0.000 1.041 208 T CA -0.273 61.716 62.100 -0.186 0.000 0.964 208 T CB 0.130 68.956 68.868 -0.071 0.000 0.972 208 T HN 0.090 nan 8.240 nan 0.000 0.460 209 F N 3.297 123.235 119.950 -0.019 0.000 2.404 209 F HA 0.606 5.131 4.527 -0.003 0.000 0.345 209 F C 1.181 177.064 175.800 0.138 0.000 1.110 209 F CA -0.702 57.337 58.000 0.065 0.000 1.130 209 F CB 0.973 40.044 39.000 0.119 0.000 1.129 209 F HN 0.216 nan 8.300 nan 0.000 0.500 210 R N 1.158 121.841 120.500 0.304 0.000 2.774 210 R HA 0.301 4.639 4.340 -0.003 0.000 0.272 210 R C -1.321 175.082 176.300 0.172 0.000 1.000 210 R CA -1.183 55.068 56.100 0.251 0.000 0.906 210 R CB 2.142 32.473 30.300 0.051 0.000 1.227 210 R HN 0.546 nan 8.270 nan 0.000 0.468 211 Q N 1.159 121.081 119.800 0.203 0.000 2.421 211 Q HA 0.350 4.687 4.340 -0.003 0.000 0.242 211 Q C -0.431 175.536 176.000 -0.056 0.000 1.024 211 Q CA -0.090 55.748 55.803 0.058 0.000 0.891 211 Q CB 1.462 30.273 28.738 0.123 0.000 1.222 211 Q HN 0.846 nan 8.270 nan 0.000 0.483 212 A N 3.287 125.992 122.820 -0.191 0.000 2.197 212 A HA 0.343 4.661 4.320 -0.003 0.000 0.210 212 A C 0.766 178.188 177.584 -0.270 0.000 1.180 212 A CA 0.611 52.380 52.037 -0.447 0.000 0.846 212 A CB 0.421 18.706 19.000 -1.191 0.000 0.884 212 A HN 0.716 nan 8.150 nan 0.000 0.487 213 G N -0.345 108.387 108.800 -0.113 0.000 2.642 213 G HA2 0.501 4.458 3.960 -0.003 0.000 0.291 213 G HA3 0.501 4.458 3.960 -0.003 0.000 0.291 213 G C -0.576 174.323 174.900 -0.002 0.000 1.345 213 G CA -0.679 44.409 45.100 -0.020 0.000 1.043 213 G HN 0.080 nan 8.290 nan 0.000 0.528 214 K N 0.231 120.642 120.400 0.018 0.000 2.118 214 K HA 0.396 4.713 4.320 -0.003 0.000 0.264 214 K C -0.135 176.471 176.600 0.009 0.000 1.000 214 K CA -0.311 55.986 56.287 0.018 0.000 0.929 214 K CB 2.089 34.604 32.500 0.025 0.000 1.021 214 K HN 0.526 nan 8.250 nan 0.000 0.463 215 K N 0.000 120.405 120.400 0.009 0.000 2.780 215 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 215 K CA 0.000 56.288 56.287 0.003 0.000 0.838 215 K CB 0.000 32.504 32.500 0.006 0.000 1.064 215 K HN 0.000 nan 8.250 nan 0.000 0.543