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 2fdj_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 GKKENLYF 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 0.000 176.616 176.600 0.026 0.000 1.382 13 E CA 0.000 56.412 56.400 0.020 0.000 0.976 13 E CB 0.000 29.717 29.700 0.028 0.000 0.812 14 P HA 0.376 nan 4.420 nan 0.000 0.276 14 P C 0.611 177.963 177.300 0.087 0.000 1.261 14 P CA -0.564 62.559 63.100 0.038 0.000 0.800 14 P CB 1.146 32.858 31.700 0.020 0.000 1.066 15 L N -0.011 121.276 121.223 0.107 0.000 2.131 15 L HA 0.156 4.547 4.340 0.086 0.000 0.206 15 L C 1.261 178.324 176.870 0.321 0.000 1.087 15 L CA 1.453 56.415 54.840 0.203 0.000 0.767 15 L CB -0.860 41.337 42.059 0.229 0.000 0.917 15 L HN 0.622 nan 8.230 nan 0.000 0.441 16 A N -0.543 122.421 122.820 0.240 0.000 2.375 16 A HA 0.759 5.131 4.320 0.086 0.000 0.291 16 A C -0.167 177.514 177.584 0.162 0.000 1.160 16 A CA -0.449 51.783 52.037 0.326 0.000 0.747 16 A CB 0.531 19.654 19.000 0.205 0.000 1.170 16 A HN 0.089 nan 8.150 nan 0.000 0.458 17 A N 1.616 124.555 122.820 0.197 0.000 2.553 17 A HA 0.447 4.819 4.320 0.086 0.000 0.258 17 A C 1.655 179.220 177.584 -0.030 0.000 1.069 17 A CA 1.253 53.337 52.037 0.077 0.000 0.767 17 A CB -0.735 18.334 19.000 0.115 0.000 0.997 17 A HN 2.751 nan 8.150 nan 0.000 0.512 18 G N 1.115 109.892 108.800 -0.039 0.000 2.217 18 G HA2 0.136 4.148 3.960 0.086 0.000 0.246 18 G HA3 0.136 4.148 3.960 0.086 0.000 0.246 18 G C 0.562 175.406 174.900 -0.094 0.000 0.990 18 G CA 0.437 45.503 45.100 -0.057 0.000 0.627 18 G HN 2.217 nan 8.290 nan 0.000 0.522 19 A N -0.219 122.519 122.820 -0.137 0.000 2.316 19 A HA 0.756 5.128 4.320 0.086 0.000 0.284 19 A C 0.007 177.394 177.584 -0.328 0.000 1.115 19 A CA 0.115 51.970 52.037 -0.304 0.000 0.812 19 A CB 1.562 20.319 19.000 -0.405 0.000 1.064 19 A HN 1.142 nan 8.150 nan 0.000 0.489 20 V N 4.114 123.766 119.914 -0.437 0.000 2.349 20 V HA 0.256 4.428 4.120 0.086 0.000 0.284 20 V C -0.352 175.466 176.094 -0.459 0.000 1.014 20 V CA -0.063 62.021 62.300 -0.360 0.000 0.826 20 V CB 0.939 32.591 31.823 -0.285 0.000 1.009 20 V HN 0.729 nan 8.190 nan 0.000 0.431 21 I N 6.129 126.470 120.570 -0.382 0.000 2.337 21 I HA 0.329 4.550 4.170 0.086 0.000 0.291 21 I C -0.310 175.649 176.117 -0.263 0.000 1.046 21 I CA -0.106 60.977 61.300 -0.361 0.000 1.324 21 I CB 0.937 38.770 38.000 -0.278 0.000 1.409 21 I HN 0.416 nan 8.210 nan 0.000 0.494 22 L N 7.524 128.582 121.223 -0.274 0.000 2.435 22 L HA 0.426 4.818 4.340 0.086 0.000 0.253 22 L C 0.215 177.051 176.870 -0.056 0.000 1.087 22 L CA -0.505 54.221 54.840 -0.189 0.000 0.950 22 L CB 0.220 42.031 42.059 -0.414 0.000 1.304 22 L HN 0.534 nan 8.230 nan 0.000 0.453 23 R N 2.989 123.469 120.500 -0.034 0.000 2.522 23 R HA 0.171 4.562 4.340 0.086 0.000 0.284 23 R C 0.405 176.739 176.300 0.056 0.000 1.032 23 R CA -0.254 55.847 56.100 0.002 0.000 1.049 23 R CB 0.337 30.629 30.300 -0.012 0.000 0.956 23 R HN 0.460 nan 8.270 nan 0.000 0.422 24 R N 1.167 121.712 120.500 0.075 0.000 4.016 24 R HA -0.279 4.113 4.340 0.086 0.000 0.385 24 R C 0.928 177.316 176.300 0.147 0.000 1.158 24 R CA 1.194 57.359 56.100 0.108 0.000 1.117 24 R CB -2.183 28.116 30.300 -0.001 0.000 1.635 24 R HN 0.674 nan 8.270 nan 0.000 0.560 25 F N 1.196 121.136 119.950 -0.016 0.000 2.154 25 F HA -0.159 4.419 4.527 0.085 0.000 0.301 25 F C 2.119 177.914 175.800 -0.009 0.000 1.087 25 F CA 2.249 60.233 58.000 -0.027 0.000 1.274 25 F CB 0.048 39.008 39.000 -0.068 0.000 1.009 25 F HN 0.210 nan 8.300 nan 0.000 0.485 26 A N -1.483 121.410 122.820 0.122 0.000 2.460 26 A HA 0.116 4.488 4.320 0.086 0.000 0.258 26 A C 1.477 179.039 177.584 -0.038 0.000 1.300 26 A CA -0.383 51.658 52.037 0.007 0.000 0.913 26 A CB -1.413 17.599 19.000 0.021 0.000 1.031 26 A HN 0.473 nan 8.150 nan 0.000 0.512 27 F N 1.286 121.167 119.950 -0.116 0.000 2.126 27 F HA -0.225 4.352 4.527 0.084 0.000 0.299 27 F C 1.876 177.659 175.800 -0.030 0.000 1.096 27 F CA 2.415 60.360 58.000 -0.091 0.000 1.255 27 F CB -0.191 38.801 39.000 -0.012 0.000 0.997 27 F HN 0.403 nan 8.300 nan 0.000 0.479 28 N N -0.321 118.445 118.700 0.111 0.000 2.270 28 N HA -0.069 4.723 4.740 0.086 0.000 0.181 28 N C 1.691 177.174 175.510 -0.045 0.000 1.016 28 N CA 0.706 53.778 53.050 0.036 0.000 0.870 28 N CB -0.254 38.265 38.487 0.053 0.000 0.979 28 N HN 0.326 nan 8.380 nan 0.000 0.431 29 A N 0.892 123.676 122.820 -0.060 0.000 2.208 29 A HA 0.315 4.687 4.320 0.086 0.000 0.209 29 A C 2.187 179.745 177.584 -0.043 0.000 1.161 29 A CA 0.637 52.649 52.037 -0.041 0.000 0.782 29 A CB -0.291 18.688 19.000 -0.035 0.000 0.816 29 A HN 0.286 nan 8.150 nan 0.000 0.477 30 A N 0.599 123.355 122.820 -0.106 0.000 1.884 30 A HA -0.299 4.073 4.320 0.086 0.000 0.219 30 A C 1.958 179.541 177.584 -0.002 0.000 1.197 30 A CA 2.117 54.094 52.037 -0.101 0.000 0.637 30 A CB -0.649 18.216 19.000 -0.225 0.000 0.827 30 A HN 0.647 nan 8.150 nan 0.000 0.450 31 E N -1.239 118.960 120.200 -0.002 0.000 2.058 31 E HA -0.302 4.100 4.350 0.086 0.000 0.194 31 E C 2.228 178.852 176.600 0.041 0.000 0.997 31 E CA 1.643 58.060 56.400 0.028 0.000 0.801 31 E CB -0.152 29.556 29.700 0.014 0.000 0.746 31 E HN 0.625 nan 8.360 nan 0.000 0.450 32 Q N 0.545 120.369 119.800 0.039 0.000 2.079 32 Q HA -0.110 4.282 4.340 0.086 0.000 0.200 32 Q C 2.115 178.179 176.000 0.106 0.000 0.974 32 Q CA 1.490 57.330 55.803 0.062 0.000 0.840 32 Q CB -0.306 28.467 28.738 0.059 0.000 0.898 32 Q HN 0.410 nan 8.270 nan 0.000 0.430 33 L N -0.326 120.968 121.223 0.119 0.000 2.079 33 L HA -0.193 4.199 4.340 0.086 0.000 0.210 33 L C 2.335 179.318 176.870 0.187 0.000 1.081 33 L CA 1.176 56.141 54.840 0.209 0.000 0.752 33 L CB -0.463 41.636 42.059 0.066 0.000 0.896 33 L HN 0.296 nan 8.230 nan 0.000 0.433 34 I N -0.667 119.947 120.570 0.074 0.000 2.252 34 I HA -0.250 3.971 4.170 0.086 0.000 0.245 34 I C 2.709 178.837 176.117 0.018 0.000 1.102 34 I CA 1.058 62.360 61.300 0.003 0.000 1.385 34 I CB -0.258 37.758 38.000 0.026 0.000 1.064 34 I HN 0.171 nan 8.210 nan 0.000 0.414 35 R N 0.650 121.178 120.500 0.047 0.000 2.105 35 R HA -0.183 4.209 4.340 0.086 0.000 0.239 35 R C 1.770 178.085 176.300 0.025 0.000 1.135 35 R CA 1.597 57.719 56.100 0.037 0.000 0.967 35 R CB -0.378 29.945 30.300 0.038 0.000 0.861 35 R HN 0.387 nan 8.270 nan 0.000 0.442 36 D N 0.433 120.862 120.400 0.047 0.000 2.183 36 D HA -0.063 4.629 4.640 0.086 0.000 0.203 36 D C 1.908 178.177 176.300 -0.052 0.000 0.969 36 D CA 0.871 54.856 54.000 -0.025 0.000 0.842 36 D CB 0.006 40.775 40.800 -0.052 0.000 0.957 36 D HN 0.227 nan 8.370 nan 0.000 0.484 37 I N 1.336 121.943 120.570 0.063 0.000 2.226 37 I HA -0.249 3.973 4.170 0.086 0.000 0.245 37 I C 2.037 178.141 176.117 -0.021 0.000 1.100 37 I CA 0.759 62.080 61.300 0.035 0.000 1.374 37 I CB -0.146 37.789 38.000 -0.107 0.000 1.057 37 I HN -0.058 nan 8.210 nan 0.000 0.413 38 N N 0.628 119.326 118.700 -0.004 0.000 2.166 38 N HA -0.223 4.569 4.740 0.086 0.000 0.186 38 N C 1.512 177.027 175.510 0.008 0.000 1.019 38 N CA 1.592 54.664 53.050 0.036 0.000 0.856 38 N CB -0.445 38.071 38.487 0.048 0.000 0.993 38 N HN 0.385 nan 8.380 nan 0.000 0.426 39 D N 0.605 120.992 120.400 -0.021 0.000 2.117 39 D HA -0.061 4.631 4.640 0.086 0.000 0.198 39 D C 1.923 178.188 176.300 -0.058 0.000 0.982 39 D CA 0.523 54.501 54.000 -0.036 0.000 0.828 39 D CB 0.032 40.801 40.800 -0.052 0.000 0.967 39 D HN -0.085 nan 8.370 nan 0.000 0.464 40 V N 0.706 120.562 119.914 -0.096 0.000 2.343 40 V HA -0.190 3.982 4.120 0.086 0.000 0.247 40 V C 2.536 178.571 176.094 -0.097 0.000 1.051 40 V CA 1.778 64.013 62.300 -0.108 0.000 1.036 40 V CB -0.856 30.872 31.823 -0.158 0.000 0.654 40 V HN 0.345 nan 8.190 nan 0.000 0.451 41 A N 0.480 123.228 122.820 -0.121 0.000 2.015 41 A HA -0.166 4.206 4.320 0.086 0.000 0.219 41 A C 2.459 180.027 177.584 -0.026 0.000 1.163 41 A CA 1.838 53.798 52.037 -0.129 0.000 0.646 41 A CB -0.591 18.369 19.000 -0.067 0.000 0.806 41 A HN 0.695 nan 8.150 nan 0.000 0.448 42 S N -1.015 114.680 115.700 -0.008 0.000 2.481 42 S HA -0.126 4.396 4.470 0.086 0.000 0.231 42 S C 1.677 176.273 174.600 -0.005 0.000 0.996 42 S CA 1.237 59.441 58.200 0.007 0.000 0.942 42 S CB -0.171 63.033 63.200 0.008 0.000 0.768 42 S HN 0.715 nan 8.310 nan 0.000 0.520 43 Q N 0.380 120.169 119.800 -0.018 0.000 2.499 43 Q HA 0.332 4.724 4.340 0.086 0.000 0.213 43 Q C 0.136 176.121 176.000 -0.025 0.000 0.929 43 Q CA 0.392 56.182 55.803 -0.022 0.000 0.904 43 Q CB 0.379 29.104 28.738 -0.023 0.000 1.052 43 Q HN 0.356 nan 8.270 nan 0.000 0.589 44 S N 2.277 117.971 115.700 -0.010 0.000 2.516 44 S HA 0.365 4.887 4.470 0.086 0.000 0.268 44 S C -2.525 172.070 174.600 -0.008 0.000 1.251 44 S CA -1.148 57.062 58.200 0.017 0.000 1.153 44 S CB 1.050 64.349 63.200 0.166 0.000 1.009 44 S HN -0.004 nan 8.310 nan 0.000 0.479 45 P HA 0.086 nan 4.420 nan 0.000 0.268 45 P C -0.380 176.953 177.300 0.055 0.000 1.208 45 P CA -0.165 62.955 63.100 0.034 0.000 0.777 45 P CB 0.300 32.042 31.700 0.071 0.000 0.875 46 F N 2.350 122.367 119.950 0.112 0.000 2.529 46 F HA 0.218 4.782 4.527 0.062 0.000 0.365 46 F C 1.599 177.456 175.800 0.094 0.000 1.102 46 F CA 0.624 58.693 58.000 0.115 0.000 1.271 46 F CB 0.538 39.606 39.000 0.113 0.000 1.120 46 F HN 0.213 nan 8.300 nan 0.000 0.579 47 R N 3.334 124.016 120.500 0.303 0.000 2.698 47 R HA 0.328 4.719 4.340 0.086 0.000 0.275 47 R C -1.878 174.523 176.300 0.168 0.000 1.001 47 R CA -1.009 55.206 56.100 0.192 0.000 0.896 47 R CB 1.033 31.419 30.300 0.144 0.000 1.218 47 R HN 0.677 nan 8.270 nan 0.000 0.462 48 Q N 3.157 123.027 119.800 0.117 0.000 2.349 48 Q HA 0.345 4.737 4.340 0.086 0.000 0.254 48 Q C -0.086 175.972 176.000 0.096 0.000 0.980 48 Q CA -0.103 55.757 55.803 0.094 0.000 0.924 48 Q CB 1.377 30.154 28.738 0.066 0.000 1.209 48 Q HN 0.446 nan 8.270 nan 0.000 0.445 49 M N 1.257 120.925 119.600 0.114 0.000 2.202 49 M HA 0.227 4.759 4.480 0.086 0.000 0.316 49 M C -0.125 176.246 176.300 0.117 0.000 1.138 49 M CA -0.492 54.873 55.300 0.109 0.000 1.151 49 M CB 0.756 33.432 32.600 0.126 0.000 1.422 49 M HN 0.234 nan 8.290 nan 0.000 0.471 50 V N 1.034 121.011 119.914 0.106 0.000 2.509 50 V HA 0.233 4.405 4.120 0.086 0.000 0.284 50 V C 0.599 176.820 176.094 0.213 0.000 1.047 50 V CA -0.632 61.739 62.300 0.117 0.000 0.952 50 V CB 1.209 33.063 31.823 0.051 0.000 0.988 50 V HN 1.000 nan 8.190 nan 0.000 0.469 51 T N 2.883 117.565 114.554 0.213 0.000 2.816 51 T HA 0.284 4.686 4.350 0.086 0.000 0.282 51 T C -1.689 173.173 174.700 0.269 0.000 0.993 51 T CA -1.553 60.696 62.100 0.248 0.000 0.994 51 T CB 1.007 69.989 68.868 0.190 0.000 1.025 51 T HN 0.433 nan 8.240 nan 0.000 0.529 52 P HA 0.040 nan 4.420 nan 0.000 0.216 52 P C 1.540 178.922 177.300 0.137 0.000 1.150 52 P CA 1.148 64.386 63.100 0.231 0.000 0.843 52 P CB -0.367 31.451 31.700 0.197 0.000 0.787 53 G N -1.915 106.975 108.800 0.151 0.000 2.920 53 G HA2 0.242 4.254 3.960 0.086 0.000 0.208 53 G HA3 0.242 4.254 3.960 0.086 0.000 0.208 53 G C 1.063 175.952 174.900 -0.018 0.000 1.159 53 G CA 0.411 45.582 45.100 0.117 0.000 0.784 53 G HN 0.424 nan 8.290 nan 0.000 0.535 54 G N -1.494 107.306 108.800 0.000 0.000 2.157 54 G HA2 -0.287 3.725 3.960 0.086 0.000 0.248 54 G HA3 -0.287 3.725 3.960 0.086 0.000 0.248 54 G C 0.120 174.927 174.900 -0.154 0.000 0.979 54 G CA 0.078 45.118 45.100 -0.100 0.000 0.650 54 G HN 0.448 nan 8.290 nan 0.000 0.529 55 Y N 0.726 121.049 120.300 0.038 0.000 2.335 55 Y HA 0.549 5.151 4.550 0.085 0.000 0.323 55 Y C 1.263 177.186 175.900 0.038 0.000 1.224 55 Y CA 0.046 58.165 58.100 0.032 0.000 1.241 55 Y CB 1.351 39.828 38.460 0.027 0.000 1.235 55 Y HN 0.038 nan 8.280 nan 0.000 0.492 56 T N 4.704 119.387 114.554 0.215 0.000 2.780 56 T HA 0.278 4.680 4.350 0.086 0.000 0.294 56 T C 0.074 174.845 174.700 0.119 0.000 0.949 56 T CA -0.605 61.576 62.100 0.134 0.000 1.074 56 T CB 0.073 68.998 68.868 0.095 0.000 0.910 56 T HN 0.417 nan 8.240 nan 0.000 0.501 57 M N 2.478 122.136 119.600 0.098 0.000 2.249 57 M HA 0.038 4.570 4.480 0.086 0.000 0.340 57 M C 1.849 178.167 176.300 0.030 0.000 1.166 57 M CA -0.134 55.202 55.300 0.060 0.000 1.115 57 M CB 0.607 33.242 32.600 0.059 0.000 1.606 57 M HN 0.805 nan 8.290 nan 0.000 0.448 58 S N 1.284 116.988 115.700 0.007 0.000 2.428 58 S HA 0.037 4.559 4.470 0.086 0.000 0.230 58 S C 0.599 175.164 174.600 -0.058 0.000 1.014 58 S CA -0.062 58.134 58.200 -0.008 0.000 0.957 58 S CB -0.268 62.934 63.200 0.004 0.000 0.784 58 S HN 0.540 nan 8.310 nan 0.000 0.499 59 V N 2.374 122.222 119.914 -0.109 0.000 2.583 59 V HA 0.667 4.839 4.120 0.086 0.000 0.287 59 V C 0.567 176.572 176.094 -0.148 0.000 1.051 59 V CA -0.421 61.715 62.300 -0.274 0.000 1.010 59 V CB 0.672 32.216 31.823 -0.466 0.000 0.988 59 V HN 0.584 nan 8.190 nan 0.000 0.478 60 A N 6.589 129.312 122.820 -0.163 0.000 2.303 60 A HA 0.936 5.308 4.320 0.086 0.000 0.317 60 A C -0.378 177.313 177.584 0.178 0.000 1.149 60 A CA -0.558 51.485 52.037 0.011 0.000 0.822 60 A CB 0.815 19.790 19.000 -0.041 0.000 1.131 60 A HN 0.842 nan 8.150 nan 0.000 0.493 61 M N 0.426 120.248 119.600 0.370 0.000 2.667 61 M HA 0.697 5.229 4.480 0.086 0.000 0.286 61 M C -0.307 176.175 176.300 0.303 0.000 1.270 61 M CA -0.467 55.080 55.300 0.411 0.000 0.826 61 M CB 2.624 35.372 32.600 0.247 0.000 1.743 61 M HN 0.773 nan 8.290 nan 0.000 0.460 62 T N -0.345 114.264 114.554 0.091 0.000 2.700 62 T HA 0.500 4.902 4.350 0.086 0.000 0.307 62 T C -2.140 172.454 174.700 -0.177 0.000 1.580 62 T CA -0.802 61.264 62.100 -0.058 0.000 0.992 62 T CB 1.680 70.370 68.868 -0.296 0.000 1.577 62 T HN 0.809 nan 8.240 nan 0.000 0.496 63 N N -0.292 118.224 118.700 -0.307 0.000 2.525 63 N HA 0.724 5.516 4.740 0.086 0.000 0.270 63 N C -1.256 174.148 175.510 -0.177 0.000 1.321 63 N CA -0.480 52.295 53.050 -0.459 0.000 0.797 63 N CB 1.964 39.735 38.487 -1.193 0.000 1.529 63 N HN 1.000 nan 8.380 nan 0.000 0.491 64 C N -1.656 117.564 119.300 -0.133 0.000 3.086 64 C HA 0.981 5.493 4.460 0.086 0.000 0.311 64 C C 0.420 175.415 174.990 0.008 0.000 1.260 64 C CA -0.255 58.758 59.018 -0.008 0.000 1.426 64 C CB 0.850 28.546 27.740 -0.073 0.000 1.826 64 C HN 1.045 nan 8.230 nan 0.000 0.474 65 G N 0.989 109.833 108.800 0.075 0.000 2.462 65 G HA2 0.155 4.167 3.960 0.086 0.000 0.685 65 G HA3 0.155 4.167 3.960 0.086 0.000 0.685 65 G C -0.160 174.838 174.900 0.163 0.000 1.295 65 G CA 0.685 45.848 45.100 0.104 0.000 0.941 65 G HN 1.831 nan 8.290 nan 0.000 0.554 66 H N -0.478 118.633 119.070 0.070 0.000 2.353 66 H HA 0.220 4.828 4.556 0.086 0.000 0.300 66 H C 1.355 176.777 175.328 0.157 0.000 1.090 66 H CA 2.220 58.325 56.048 0.095 0.000 1.327 66 H CB -0.085 29.705 29.762 0.047 0.000 1.383 66 H HN 0.440 nan 8.280 nan 0.000 0.508 67 L N -0.346 120.871 121.223 -0.010 0.000 2.330 67 L HA 0.573 4.965 4.340 0.086 0.000 0.271 67 L C 0.298 177.118 176.870 -0.084 0.000 1.013 67 L CA -0.543 54.283 54.840 -0.023 0.000 0.816 67 L CB 2.382 44.422 42.059 -0.032 0.000 1.287 67 L HN 0.279 nan 8.230 nan 0.000 0.435 68 G N 0.035 108.758 108.800 -0.128 0.000 2.638 68 G HA2 0.375 4.387 3.960 0.086 0.000 0.302 68 G HA3 0.375 4.387 3.960 0.086 0.000 0.302 68 G C -2.372 172.472 174.900 -0.093 0.000 1.365 68 G CA -0.455 44.275 45.100 -0.616 0.000 0.987 68 G HN 0.537 nan 8.290 nan 0.000 0.495 69 W N 2.006 123.130 121.300 -0.293 0.000 2.266 69 W HA 0.623 5.385 4.660 0.171 0.000 0.317 69 W C 0.295 176.715 176.519 -0.166 0.000 1.310 69 W CA 0.381 57.501 57.345 -0.375 0.000 1.207 69 W CB 1.526 30.737 29.460 -0.415 0.000 1.199 69 W HN 0.644 nan 8.180 nan 0.000 0.544 70 T N 3.120 117.244 114.554 -0.716 0.000 2.718 70 T HA 0.369 4.771 4.350 0.086 0.000 0.306 70 T C -0.433 173.902 174.700 -0.609 0.000 1.485 70 T CA -0.330 61.478 62.100 -0.486 0.000 0.997 70 T CB 0.462 69.344 68.868 0.024 0.000 1.504 70 T HN 0.422 nan 8.240 nan 0.000 0.497 71 T N 0.224 114.547 114.554 -0.386 0.000 2.913 71 T HA 0.664 5.066 4.350 0.086 0.000 0.287 71 T C -0.724 173.828 174.700 -0.248 0.000 1.008 71 T CA -0.229 61.583 62.100 -0.480 0.000 1.067 71 T CB 0.934 69.570 68.868 -0.387 0.000 0.996 71 T HN 0.815 nan 8.240 nan 0.000 0.513 72 H N 1.430 120.242 119.070 -0.429 0.000 3.235 72 H HA 0.279 4.887 4.556 0.086 0.000 0.324 72 H C -0.283 174.899 175.328 -0.245 0.000 1.059 72 H CA -0.390 55.502 56.048 -0.260 0.000 1.497 72 H CB 0.591 30.240 29.762 -0.188 0.000 1.986 72 H HN 1.010 nan 8.280 nan 0.000 0.444 73 R N 3.939 124.139 120.500 -0.500 0.000 2.788 73 R HA -0.287 4.105 4.340 0.086 0.000 0.258 73 R C -0.498 175.649 176.300 -0.256 0.000 0.895 73 R CA 1.170 57.045 56.100 -0.374 0.000 0.702 73 R CB -1.826 28.223 30.300 -0.418 0.000 1.661 73 R HN 0.846 nan 8.270 nan 0.000 0.520 74 Q N -2.637 117.016 119.800 -0.246 0.000 2.284 74 Q HA -0.207 4.185 4.340 0.086 0.000 0.205 74 Q C 0.561 176.442 176.000 -0.199 0.000 0.682 74 Q CA 2.345 58.038 55.803 -0.184 0.000 1.401 74 Q CB -1.384 27.297 28.738 -0.095 0.000 1.643 74 Q HN 0.981 nan 8.270 nan 0.000 0.717 75 G N -2.185 106.430 108.800 -0.307 0.000 2.714 75 G HA2 0.702 4.713 3.960 0.086 0.000 0.292 75 G HA3 0.702 4.713 3.960 0.086 0.000 0.292 75 G C -1.510 173.062 174.900 -0.547 0.000 1.308 75 G CA -0.711 44.253 45.100 -0.227 0.000 0.964 75 G HN 0.026 nan 8.290 nan 0.000 0.484 76 Y N -0.454 119.806 120.300 -0.068 0.000 2.391 76 Y HA 0.648 5.252 4.550 0.090 0.000 0.341 76 Y C -0.033 175.758 175.900 -0.182 0.000 0.965 76 Y CA -0.791 57.175 58.100 -0.222 0.000 1.067 76 Y CB 2.318 40.668 38.460 -0.184 0.000 1.199 76 Y HN 0.655 nan 8.280 nan 0.000 0.450 77 L N -0.932 120.153 121.223 -0.230 0.000 2.801 77 L HA 0.617 5.009 4.340 0.086 0.000 0.264 77 L C -2.063 174.669 176.870 -0.229 0.000 1.086 77 L CA -1.876 52.887 54.840 -0.129 0.000 0.920 77 L CB 0.934 42.986 42.059 -0.011 0.000 1.529 77 L HN 0.417 nan 8.230 nan 0.000 0.399 78 Y N 0.097 120.433 120.300 0.060 0.000 2.341 78 Y HA 0.697 5.284 4.550 0.062 0.000 0.340 78 Y C 0.566 176.485 175.900 0.032 0.000 0.997 78 Y CA 0.244 58.387 58.100 0.071 0.000 1.149 78 Y CB 1.872 40.394 38.460 0.103 0.000 1.171 78 Y HN 0.737 nan 8.280 nan 0.000 0.494 79 S N 4.721 120.559 115.700 0.231 0.000 2.536 79 S HA 0.416 4.938 4.470 0.086 0.000 0.298 79 S C -2.051 172.701 174.600 0.254 0.000 1.083 79 S CA -2.025 56.272 58.200 0.163 0.000 0.995 79 S CB 1.508 64.756 63.200 0.079 0.000 1.058 79 S HN 0.464 nan 8.310 nan 0.000 0.488 80 P HA 0.194 nan 4.420 nan 0.000 0.241 80 P C -0.210 177.067 177.300 -0.038 0.000 1.191 80 P CA 0.302 63.372 63.100 -0.051 0.000 0.771 80 P CB 0.098 31.692 31.700 -0.176 0.000 0.929 81 I N 0.614 121.115 120.570 -0.114 0.000 2.509 81 I HA 0.275 4.497 4.170 0.086 0.000 0.293 81 I C 0.025 175.752 176.117 -0.651 0.000 1.020 81 I CA -1.311 59.778 61.300 -0.351 0.000 1.088 81 I CB 1.774 39.642 38.000 -0.221 0.000 1.267 81 I HN -0.204 nan 8.210 nan 0.000 0.430 82 D N 8.415 128.147 120.400 -1.112 0.000 2.325 82 D HA 0.203 4.895 4.640 0.086 0.000 0.251 82 D C -1.554 174.404 176.300 -0.570 0.000 1.196 82 D CA -1.979 51.193 54.000 -1.381 0.000 0.866 82 D CB 1.678 41.587 40.800 -1.485 0.000 1.101 82 D HN 0.224 nan 8.370 nan 0.000 0.476 83 P HA -0.138 nan 4.420 nan 0.000 0.225 83 P C 0.852 178.069 177.300 -0.138 0.000 1.148 83 P CA 0.888 63.892 63.100 -0.161 0.000 0.779 83 P CB 0.516 32.181 31.700 -0.060 0.000 0.780 84 Q N -0.493 119.210 119.800 -0.160 0.000 2.331 84 Q HA -0.003 4.389 4.340 0.086 0.000 0.203 84 Q C 1.804 177.733 176.000 -0.118 0.000 0.944 84 Q CA 1.858 57.599 55.803 -0.103 0.000 0.892 84 Q CB -0.189 28.514 28.738 -0.057 0.000 0.983 84 Q HN 0.416 nan 8.270 nan 0.000 0.482 85 T N -4.359 110.085 114.554 -0.183 0.000 2.959 85 T HA 0.134 4.536 4.350 0.086 0.000 0.254 85 T C 0.343 174.950 174.700 -0.156 0.000 1.003 85 T CA 0.279 62.285 62.100 -0.156 0.000 0.950 85 T CB 0.116 68.881 68.868 -0.171 0.000 1.090 85 T HN 0.290 nan 8.240 nan 0.000 0.503 86 N N 0.698 119.282 118.700 -0.193 0.000 2.741 86 N HA -0.142 4.650 4.740 0.086 0.000 0.251 86 N C -0.674 174.736 175.510 -0.167 0.000 1.112 86 N CA 0.875 53.827 53.050 -0.164 0.000 0.750 86 N CB -0.952 37.471 38.487 -0.106 0.000 1.119 86 N HN 0.555 nan 8.380 nan 0.000 0.561 87 K N -0.505 119.764 120.400 -0.219 0.000 2.400 87 K HA 0.535 4.907 4.320 0.086 0.000 0.246 87 K C -2.722 173.718 176.600 -0.267 0.000 0.995 87 K CA -2.052 54.123 56.287 -0.187 0.000 0.840 87 K CB 1.695 34.110 32.500 -0.143 0.000 1.293 87 K HN -0.241 nan 8.250 nan 0.000 0.445 88 P HA -0.013 nan 4.420 nan 0.000 0.270 88 P C -0.933 176.271 177.300 -0.160 0.000 1.223 88 P CA -0.070 62.936 63.100 -0.157 0.000 0.785 88 P CB 0.318 32.007 31.700 -0.018 0.000 0.923 89 W N 1.956 123.237 121.300 -0.033 0.000 2.112 89 W HA 0.240 4.975 4.660 0.125 0.000 0.349 89 W C -1.739 174.760 176.519 -0.034 0.000 1.289 89 W CA -1.288 56.037 57.345 -0.035 0.000 1.256 89 W CB -1.300 28.146 29.460 -0.024 0.000 1.148 89 W HN 0.340 nan 8.180 nan 0.000 0.590 90 P HA 0.082 nan 4.420 nan 0.000 0.268 90 P C -0.394 176.946 177.300 0.067 0.000 1.208 90 P CA -0.057 63.087 63.100 0.073 0.000 0.777 90 P CB 0.380 32.088 31.700 0.014 0.000 0.875 91 A N 2.689 125.524 122.820 0.025 0.000 2.406 91 A HA 0.258 4.629 4.320 0.086 0.000 0.243 91 A C 0.382 177.950 177.584 -0.026 0.000 1.082 91 A CA -0.137 51.911 52.037 0.019 0.000 0.786 91 A CB -0.424 18.574 19.000 -0.003 0.000 1.029 91 A HN 0.562 nan 8.150 nan 0.000 0.495 92 M N 2.385 121.988 119.600 0.005 0.000 2.307 92 M HA 0.265 4.797 4.480 0.086 0.000 0.346 92 M C -2.212 174.061 176.300 -0.045 0.000 1.552 92 M CA -1.544 53.765 55.300 0.015 0.000 1.116 92 M CB -0.245 32.436 32.600 0.136 0.000 1.889 92 M HN 0.324 nan 8.290 nan 0.000 0.460 93 P HA 0.010 nan 4.420 nan 0.000 0.269 93 P C 0.040 177.362 177.300 0.038 0.000 1.209 93 P CA -0.141 62.848 63.100 -0.185 0.000 0.776 93 P CB 0.513 31.907 31.700 -0.510 0.000 0.876 94 Q N 2.018 121.847 119.800 0.048 0.000 2.096 94 Q HA -0.213 4.179 4.340 0.086 0.000 0.204 94 Q C 1.759 177.873 176.000 0.189 0.000 0.982 94 Q CA 2.466 58.336 55.803 0.110 0.000 0.850 94 Q CB -0.316 28.458 28.738 0.059 0.000 0.901 94 Q HN 0.601 nan 8.270 nan 0.000 0.422 95 S N -0.254 115.564 115.700 0.195 0.000 2.370 95 S HA -0.173 4.349 4.470 0.086 0.000 0.226 95 S C 1.713 176.532 174.600 0.365 0.000 1.033 95 S CA 1.218 59.565 58.200 0.245 0.000 1.011 95 S CB -0.777 62.578 63.200 0.258 0.000 0.852 95 S HN 0.370 nan 8.310 nan 0.000 0.457 96 F N 2.152 122.200 119.950 0.164 0.000 2.051 96 F HA 0.017 4.603 4.527 0.099 0.000 0.296 96 F C 2.689 178.561 175.800 0.120 0.000 1.122 96 F CA 1.172 59.349 58.000 0.295 0.000 1.201 96 F CB -1.605 37.649 39.000 0.423 0.000 0.978 96 F HN 0.358 nan 8.300 nan 0.000 0.472 97 H N 0.069 119.303 119.070 0.274 0.000 2.319 97 H HA -0.161 4.447 4.556 0.086 0.000 0.297 97 H C 2.088 177.405 175.328 -0.019 0.000 1.097 97 H CA 2.294 58.386 56.048 0.073 0.000 1.285 97 H CB -0.287 29.516 29.762 0.068 0.000 1.368 97 H HN 0.041 nan 8.280 nan 0.000 0.495 98 N N 0.085 118.813 118.700 0.047 0.000 2.058 98 N HA -0.140 4.652 4.740 0.086 0.000 0.191 98 N C 2.025 177.490 175.510 -0.074 0.000 1.037 98 N CA 1.212 54.253 53.050 -0.014 0.000 0.848 98 N CB -0.712 37.813 38.487 0.063 0.000 1.021 98 N HN 0.340 nan 8.380 nan 0.000 0.422 99 L N 0.672 121.868 121.223 -0.045 0.000 2.012 99 L HA -0.163 4.229 4.340 0.086 0.000 0.210 99 L C 2.571 179.363 176.870 -0.129 0.000 1.073 99 L CA 1.625 56.444 54.840 -0.035 0.000 0.748 99 L CB -1.071 40.980 42.059 -0.013 0.000 0.891 99 L HN 0.308 nan 8.230 nan 0.000 0.431 100 C N -0.661 118.385 119.300 -0.423 0.000 2.413 100 C HA -0.229 4.283 4.460 0.086 0.000 0.276 100 C C 2.887 177.703 174.990 -0.290 0.000 1.236 100 C CA 1.469 60.126 59.018 -0.602 0.000 1.735 100 C CB -0.804 26.204 27.740 -1.219 0.000 2.031 100 C HN 0.762 nan 8.230 nan 0.000 0.474 101 Q N 0.286 119.908 119.800 -0.296 0.000 2.096 101 Q HA -0.139 4.253 4.340 0.086 0.000 0.204 101 Q C 2.461 178.420 176.000 -0.068 0.000 0.982 101 Q CA 1.911 57.600 55.803 -0.189 0.000 0.850 101 Q CB -0.240 28.336 28.738 -0.270 0.000 0.901 101 Q HN 0.660 nan 8.270 nan 0.000 0.422 102 R N -0.702 119.791 120.500 -0.012 0.000 2.081 102 R HA -0.076 4.316 4.340 0.086 0.000 0.235 102 R C 2.238 178.607 176.300 0.116 0.000 1.131 102 R CA 1.128 57.296 56.100 0.114 0.000 0.960 102 R CB -0.467 29.953 30.300 0.201 0.000 0.856 102 R HN 0.302 nan 8.270 nan 0.000 0.436 103 A N 1.454 124.272 122.820 -0.004 0.000 1.873 103 A HA -0.064 4.308 4.320 0.086 0.000 0.215 103 A C 2.423 179.844 177.584 -0.271 0.000 1.186 103 A CA 1.554 53.349 52.037 -0.403 0.000 0.616 103 A CB -0.686 18.058 19.000 -0.427 0.000 0.823 103 A HN 0.372 nan 8.150 nan 0.000 0.442 104 A N -0.946 121.787 122.820 -0.145 0.000 1.908 104 A HA -0.117 4.255 4.320 0.086 0.000 0.218 104 A C 2.313 179.899 177.584 0.003 0.000 1.181 104 A CA 2.437 54.441 52.037 -0.055 0.000 0.627 104 A CB -1.307 17.743 19.000 0.084 0.000 0.818 104 A HN 0.442 nan 8.150 nan 0.000 0.445 105 T N 0.166 114.712 114.554 -0.013 0.000 2.737 105 T HA 0.023 4.425 4.350 0.086 0.000 0.265 105 T C 2.247 176.919 174.700 -0.047 0.000 1.038 105 T CA 1.529 63.622 62.100 -0.012 0.000 1.144 105 T CB -0.473 68.394 68.868 -0.001 0.000 0.866 105 T HN 0.602 nan 8.240 nan 0.000 0.434 106 A N 1.395 124.177 122.820 -0.064 0.000 1.978 106 A HA 0.153 4.525 4.320 0.086 0.000 0.220 106 A C 2.432 179.938 177.584 -0.130 0.000 1.170 106 A CA 1.697 53.683 52.037 -0.085 0.000 0.636 106 A CB -0.836 18.103 19.000 -0.102 0.000 0.810 106 A HN 0.509 nan 8.150 nan 0.000 0.448 107 A N -1.851 120.881 122.820 -0.147 0.000 2.238 107 A HA 0.412 4.783 4.320 0.086 0.000 0.208 107 A C 1.657 179.138 177.584 -0.171 0.000 1.177 107 A CA 1.173 53.131 52.037 -0.131 0.000 0.804 107 A CB -0.904 18.040 19.000 -0.093 0.000 0.823 107 A HN 1.930 nan 8.150 nan 0.000 0.482 108 G N -2.245 106.437 108.800 -0.195 0.000 2.140 108 G HA2 -0.252 3.760 3.960 0.086 0.000 0.211 108 G HA3 -0.252 3.760 3.960 0.086 0.000 0.211 108 G C -0.203 174.380 174.900 -0.528 0.000 1.013 108 G CA 0.236 45.130 45.100 -0.343 0.000 0.705 108 G HN 0.532 nan 8.290 nan 0.000 0.508 109 Y N -0.314 119.931 120.300 -0.091 0.000 2.511 109 Y HA 0.351 4.961 4.550 0.099 0.000 0.356 109 Y C -1.108 174.789 175.900 -0.005 0.000 1.002 109 Y CA -1.480 56.584 58.100 -0.060 0.000 1.127 109 Y CB 1.560 39.944 38.460 -0.128 0.000 1.137 109 Y HN 0.133 nan 8.280 nan 0.000 0.652 110 P HA -0.097 nan 4.420 nan 0.000 0.223 110 P C 0.263 177.612 177.300 0.082 0.000 1.151 110 P CA 1.332 64.467 63.100 0.058 0.000 0.787 110 P CB 0.608 32.316 31.700 0.013 0.000 0.788 111 D N -1.209 119.261 120.400 0.116 0.000 2.339 111 D HA 0.042 4.734 4.640 0.086 0.000 0.217 111 D C 0.319 176.706 176.300 0.146 0.000 1.050 111 D CA -0.234 53.828 54.000 0.103 0.000 0.856 111 D CB -0.686 40.167 40.800 0.089 0.000 0.922 111 D HN 0.101 nan 8.370 nan 0.000 0.518 112 F N 2.407 122.372 119.950 0.026 0.000 2.557 112 F HA 0.057 4.624 4.527 0.067 0.000 0.384 112 F C 0.239 176.025 175.800 -0.022 0.000 1.057 112 F CA 0.160 58.156 58.000 -0.006 0.000 1.169 112 F CB 0.202 39.180 39.000 -0.037 0.000 1.070 112 F HN -0.210 nan 8.300 nan 0.000 0.554 113 Q N 8.762 128.277 119.800 -0.476 0.000 2.674 113 Q HA 0.266 4.658 4.340 0.086 0.000 0.249 113 Q C -2.433 173.232 176.000 -0.558 0.000 1.011 113 Q CA -2.073 53.483 55.803 -0.411 0.000 0.734 113 Q CB 1.463 30.104 28.738 -0.162 0.000 1.201 113 Q HN 0.429 nan 8.270 nan 0.000 0.498 114 P HA 0.014 nan 4.420 nan 0.000 0.271 114 P C -0.527 176.700 177.300 -0.120 0.000 1.216 114 P CA 0.056 62.878 63.100 -0.464 0.000 0.776 114 P CB 1.016 32.554 31.700 -0.270 0.000 0.881 115 D N 0.476 120.836 120.400 -0.067 0.000 2.513 115 D HA 0.424 5.116 4.640 0.086 0.000 0.222 115 D C -0.147 176.171 176.300 0.031 0.000 1.210 115 D CA -0.537 53.473 54.000 0.017 0.000 0.825 115 D CB 0.283 41.101 40.800 0.030 0.000 1.037 115 D HN 0.393 nan 8.370 nan 0.000 0.506 116 A N -0.425 122.404 122.820 0.015 0.000 2.517 116 A HA 0.617 4.989 4.320 0.086 0.000 0.297 116 A C -1.528 176.069 177.584 0.021 0.000 1.050 116 A CA -0.857 51.180 52.037 0.000 0.000 0.694 116 A CB 1.576 20.543 19.000 -0.054 0.000 1.277 116 A HN 0.308 nan 8.150 nan 0.000 0.400 117 C N 3.756 123.026 119.300 -0.049 0.000 2.442 117 C HA 0.657 5.169 4.460 0.086 0.000 0.335 117 C C -1.030 173.872 174.990 -0.146 0.000 1.134 117 C CA -0.572 58.331 59.018 -0.192 0.000 1.344 117 C CB -0.199 27.366 27.740 -0.292 0.000 1.956 117 C HN 1.086 nan 8.230 nan 0.000 0.438 118 L N 7.616 128.772 121.223 -0.111 0.000 2.281 118 L HA 0.615 5.007 4.340 0.086 0.000 0.285 118 L C -0.346 176.507 176.870 -0.028 0.000 1.074 118 L CA 0.288 55.095 54.840 -0.056 0.000 0.817 118 L CB 0.553 42.598 42.059 -0.023 0.000 1.168 118 L HN 0.614 nan 8.230 nan 0.000 0.434 119 I N 5.745 126.337 120.570 0.037 0.000 2.330 119 I HA 0.318 4.540 4.170 0.086 0.000 0.289 119 I C -0.162 176.160 176.117 0.343 0.000 1.001 119 I CA -0.268 61.135 61.300 0.171 0.000 1.193 119 I CB 0.626 38.728 38.000 0.170 0.000 1.345 119 I HN 0.651 nan 8.210 nan 0.000 0.461 120 N N 6.425 125.309 118.700 0.307 0.000 2.399 120 N HA 0.461 5.253 4.740 0.086 0.000 0.295 120 N C -0.676 174.930 175.510 0.160 0.000 1.048 120 N CA -0.857 52.307 53.050 0.189 0.000 0.886 120 N CB 1.947 40.484 38.487 0.084 0.000 1.185 120 N HN 0.475 nan 8.380 nan 0.000 0.487 121 R N 2.697 123.095 120.500 -0.169 0.000 2.437 121 R HA 0.289 4.681 4.340 0.086 0.000 0.310 121 R C -1.609 174.432 176.300 -0.432 0.000 0.955 121 R CA -0.524 55.346 56.100 -0.383 0.000 0.851 121 R CB 0.659 30.421 30.300 -0.898 0.000 1.161 121 R HN 0.531 nan 8.270 nan 0.000 0.446 122 Y N 2.578 122.732 120.300 -0.243 0.000 2.356 122 Y HA 0.470 5.038 4.550 0.030 0.000 0.334 122 Y C 0.464 176.260 175.900 -0.174 0.000 0.958 122 Y CA -0.508 57.501 58.100 -0.152 0.000 1.196 122 Y CB 1.939 40.347 38.460 -0.085 0.000 1.137 122 Y HN 0.668 nan 8.280 nan 0.000 0.485 123 A N 4.924 127.729 122.820 -0.024 0.000 2.257 123 A HA 0.693 5.065 4.320 0.086 0.000 0.289 123 A C -2.633 174.960 177.584 0.016 0.000 1.095 123 A CA -2.077 49.938 52.037 -0.035 0.000 0.836 123 A CB 0.118 19.089 19.000 -0.048 0.000 1.111 123 A HN 0.492 nan 8.150 nan 0.000 0.497 124 P HA 0.205 nan 4.420 nan 0.000 0.262 124 P C 0.962 178.279 177.300 0.028 0.000 1.182 124 P CA 2.240 65.354 63.100 0.023 0.000 0.761 124 P CB 0.468 32.181 31.700 0.021 0.000 0.795 125 G N 2.007 110.828 108.800 0.035 0.000 2.225 125 G HA2 -0.236 3.775 3.960 0.086 0.000 0.254 125 G HA3 -0.236 3.775 3.960 0.086 0.000 0.254 125 G C 0.491 175.421 174.900 0.050 0.000 0.988 125 G CA 0.021 45.141 45.100 0.033 0.000 0.625 125 G HN 0.855 nan 8.290 nan 0.000 0.527 126 A N 0.461 123.329 122.820 0.080 0.000 2.462 126 A HA 0.615 4.987 4.320 0.086 0.000 0.243 126 A C 0.568 178.270 177.584 0.198 0.000 1.076 126 A CA 1.313 53.420 52.037 0.116 0.000 0.773 126 A CB 0.263 19.334 19.000 0.118 0.000 1.010 126 A HN 1.443 nan 8.150 nan 0.000 0.493 127 K N 1.065 121.565 120.400 0.166 0.000 2.533 127 K HA 0.763 5.134 4.320 0.086 0.000 0.272 127 K C -1.838 174.861 176.600 0.166 0.000 0.985 127 K CA -0.834 55.558 56.287 0.174 0.000 0.876 127 K CB 1.576 34.118 32.500 0.071 0.000 1.452 127 K HN 0.469 nan 8.250 nan 0.000 0.439 128 L N 2.492 123.820 121.223 0.175 0.000 2.376 128 L HA 0.303 4.695 4.340 0.086 0.000 0.275 128 L C -0.298 176.614 176.870 0.070 0.000 0.987 128 L CA -0.658 54.255 54.840 0.123 0.000 0.828 128 L CB 2.233 44.422 42.059 0.217 0.000 1.249 128 L HN 1.046 nan 8.230 nan 0.000 0.409 129 S N 3.642 119.358 115.700 0.027 0.000 2.584 129 S HA 0.298 4.820 4.470 0.086 0.000 0.270 129 S C -0.035 174.608 174.600 0.072 0.000 1.346 129 S CA -0.827 57.382 58.200 0.015 0.000 1.018 129 S CB 0.930 64.123 63.200 -0.012 0.000 0.899 129 S HN 0.387 nan 8.310 nan 0.000 0.542 130 L N 3.785 125.019 121.223 0.018 0.000 2.578 130 L HA 0.199 4.591 4.340 0.086 0.000 0.279 130 L C 0.846 177.795 176.870 0.131 0.000 1.227 130 L CA 1.485 56.331 54.840 0.011 0.000 0.900 130 L CB -0.930 41.095 42.059 -0.055 0.000 1.144 130 L HN 1.007 nan 8.230 nan 0.000 0.496 131 H N 2.201 121.213 119.070 -0.096 0.000 2.967 131 H HA 0.471 5.055 4.556 0.047 0.000 0.318 131 H C -1.481 173.565 175.328 -0.469 0.000 1.375 131 H CA -1.045 54.906 56.048 -0.161 0.000 1.132 131 H CB 1.119 30.727 29.762 -0.256 0.000 1.848 131 H HN 0.554 nan 8.280 nan 0.000 0.524 132 Q N 0.374 119.879 119.800 -0.492 0.000 2.345 132 Q HA 0.280 4.672 4.340 0.086 0.000 0.268 132 Q C -1.176 174.723 176.000 -0.168 0.000 1.054 132 Q CA -1.069 54.436 55.803 -0.497 0.000 0.835 132 Q CB 2.188 30.571 28.738 -0.592 0.000 1.339 132 Q HN 0.458 nan 8.270 nan 0.000 0.447 133 D N 2.732 123.097 120.400 -0.058 0.000 2.468 133 D HA 0.074 4.766 4.640 0.086 0.000 0.218 133 D C 0.315 176.624 176.300 0.014 0.000 1.155 133 D CA 0.062 54.072 54.000 0.016 0.000 0.924 133 D CB 0.547 41.377 40.800 0.050 0.000 1.029 133 D HN 0.508 nan 8.370 nan 0.000 0.515 134 K N -0.023 120.397 120.400 0.033 0.000 2.438 134 K HA 0.135 4.507 4.320 0.086 0.000 0.206 134 K C -0.025 176.647 176.600 0.119 0.000 1.081 134 K CA -0.379 55.939 56.287 0.052 0.000 1.053 134 K CB 0.776 33.283 32.500 0.013 0.000 0.908 134 K HN -0.162 nan 8.250 nan 0.000 0.556 135 D N 1.965 122.477 120.400 0.186 0.000 2.363 135 D HA -0.013 4.679 4.640 0.086 0.000 0.226 135 D C -0.473 176.036 176.300 0.349 0.000 1.020 135 D CA 0.720 54.888 54.000 0.279 0.000 0.892 135 D CB 0.286 41.289 40.800 0.338 0.000 0.900 135 D HN 0.326 nan 8.370 nan 0.000 0.531 136 E N 0.404 120.762 120.200 0.264 0.000 2.283 136 E HA 0.169 4.571 4.350 0.086 0.000 0.278 136 E C -1.511 175.158 176.600 0.116 0.000 1.027 136 E CA -1.631 54.875 56.400 0.176 0.000 0.843 136 E CB 0.933 30.707 29.700 0.123 0.000 1.062 136 E HN -0.123 nan 8.360 nan 0.000 0.401 137 P HA -0.129 nan 4.420 nan 0.000 0.215 137 P C -0.266 177.073 177.300 0.064 0.000 1.153 137 P CA 1.268 64.412 63.100 0.074 0.000 0.853 137 P CB 0.321 32.057 31.700 0.060 0.000 0.788 138 D N -0.939 119.497 120.400 0.061 0.000 2.469 138 D HA 0.149 4.841 4.640 0.086 0.000 0.251 138 D C 0.677 177.006 176.300 0.049 0.000 1.173 138 D CA -0.311 53.723 54.000 0.056 0.000 0.882 138 D CB 0.741 41.578 40.800 0.062 0.000 1.129 138 D HN -0.094 nan 8.370 nan 0.000 0.549 139 L N 2.963 124.208 121.223 0.037 0.000 2.610 139 L HA 0.113 4.505 4.340 0.086 0.000 0.232 139 L C 2.077 178.943 176.870 -0.006 0.000 1.149 139 L CA 0.277 55.126 54.840 0.015 0.000 0.872 139 L CB 0.024 42.089 42.059 0.011 0.000 0.992 139 L HN 0.144 nan 8.230 nan 0.000 0.447 140 R N 0.524 121.032 120.500 0.014 0.000 2.240 140 R HA 0.153 4.545 4.340 0.086 0.000 0.203 140 R C 0.963 177.255 176.300 -0.012 0.000 1.011 140 R CA 0.243 56.353 56.100 0.018 0.000 1.007 140 R CB 0.090 30.420 30.300 0.051 0.000 0.911 140 R HN 0.219 nan 8.270 nan 0.000 0.468 141 A N 3.196 126.010 122.820 -0.010 0.000 2.366 141 A HA 0.302 4.673 4.320 0.086 0.000 0.272 141 A C -2.084 175.351 177.584 -0.248 0.000 1.135 141 A CA -1.479 50.533 52.037 -0.041 0.000 0.804 141 A CB 0.169 19.266 19.000 0.163 0.000 1.064 141 A HN -0.029 nan 8.150 nan 0.000 0.499 142 P HA 0.407 nan 4.420 nan 0.000 0.279 142 P C -0.710 176.208 177.300 -0.636 0.000 1.282 142 P CA -0.202 62.443 63.100 -0.757 0.000 0.788 142 P CB 0.904 31.849 31.700 -1.258 0.000 1.139 143 I N -0.007 120.345 120.570 -0.364 0.000 2.418 143 I HA 0.216 4.438 4.170 0.086 0.000 0.287 143 I C -0.358 175.714 176.117 -0.074 0.000 1.008 143 I CA -1.129 60.108 61.300 -0.106 0.000 1.104 143 I CB 2.213 40.232 38.000 0.032 0.000 1.264 143 I HN -0.038 nan 8.210 nan 0.000 0.438 144 V N 5.160 125.079 119.914 0.008 0.000 2.383 144 V HA 0.260 4.432 4.120 0.086 0.000 0.275 144 V C 0.261 176.469 176.094 0.191 0.000 1.036 144 V CA -0.260 62.049 62.300 0.016 0.000 0.889 144 V CB 1.458 33.283 31.823 0.003 0.000 0.985 144 V HN 0.763 nan 8.190 nan 0.000 0.459 145 S N 4.800 120.540 115.700 0.068 0.000 2.451 145 S HA 0.713 5.235 4.470 0.086 0.000 0.301 145 S C -0.782 173.837 174.600 0.032 0.000 1.116 145 S CA -0.487 57.772 58.200 0.098 0.000 1.093 145 S CB 1.289 64.587 63.200 0.164 0.000 1.017 145 S HN 0.478 nan 8.310 nan 0.000 0.482 146 V N 4.676 124.630 119.914 0.066 0.000 2.443 146 V HA 0.479 4.651 4.120 0.086 0.000 0.293 146 V C -0.186 175.921 176.094 0.021 0.000 1.021 146 V CA -0.718 61.602 62.300 0.034 0.000 0.848 146 V CB 1.639 33.500 31.823 0.063 0.000 0.998 146 V HN 0.893 nan 8.190 nan 0.000 0.424 147 S N 5.828 121.529 115.700 0.002 0.000 2.525 147 S HA 0.857 5.379 4.470 0.086 0.000 0.290 147 S C -0.535 174.061 174.600 -0.007 0.000 1.152 147 S CA -0.518 57.693 58.200 0.018 0.000 1.072 147 S CB 1.167 64.372 63.200 0.008 0.000 1.027 147 S HN 0.532 nan 8.310 nan 0.000 0.500 148 L N 1.624 122.879 121.223 0.054 0.000 2.445 148 L HA 0.743 5.135 4.340 0.086 0.000 0.262 148 L C 0.607 177.533 176.870 0.093 0.000 0.974 148 L CA -0.541 54.355 54.840 0.094 0.000 0.822 148 L CB 1.853 43.992 42.059 0.134 0.000 1.339 148 L HN 0.929 nan 8.230 nan 0.000 0.409 149 G N 1.655 110.448 108.800 -0.013 0.000 2.496 149 G HA2 -0.211 3.801 3.960 0.086 0.000 0.243 149 G HA3 -0.211 3.801 3.960 0.086 0.000 0.243 149 G C -0.399 174.349 174.900 -0.253 0.000 1.176 149 G CA -0.584 44.219 45.100 -0.494 0.000 0.940 149 G HN 0.518 nan 8.290 nan 0.000 0.573 150 L N 3.361 124.510 121.223 -0.124 0.000 2.514 150 L HA 0.258 4.649 4.340 0.086 0.000 0.280 150 L C -1.177 175.689 176.870 -0.008 0.000 1.223 150 L CA -1.004 53.822 54.840 -0.023 0.000 0.864 150 L CB 0.164 42.206 42.059 -0.029 0.000 1.118 150 L HN 0.485 nan 8.230 nan 0.000 0.494 151 P HA 0.236 nan 4.420 nan 0.000 0.275 151 P C -1.150 176.148 177.300 -0.004 0.000 1.228 151 P CA -0.330 62.788 63.100 0.031 0.000 0.786 151 P CB 1.452 33.186 31.700 0.058 0.000 0.927 152 A N 3.212 126.027 122.820 -0.009 0.000 2.498 152 A HA 0.646 5.018 4.320 0.086 0.000 0.298 152 A C -0.485 177.123 177.584 0.039 0.000 1.075 152 A CA -0.913 51.105 52.037 -0.033 0.000 0.714 152 A CB 1.075 19.985 19.000 -0.150 0.000 1.299 152 A HN 0.451 nan 8.150 nan 0.000 0.407 153 I N 1.987 122.584 120.570 0.044 0.000 2.301 153 I HA 0.216 4.438 4.170 0.086 0.000 0.292 153 I C -0.696 175.508 176.117 0.144 0.000 1.046 153 I CA -0.036 61.321 61.300 0.095 0.000 1.282 153 I CB 0.481 38.512 38.000 0.052 0.000 1.409 153 I HN 0.640 nan 8.210 nan 0.000 0.484 154 F N 7.589 127.588 119.950 0.081 0.000 2.411 154 F HA 0.326 4.883 4.527 0.051 0.000 0.350 154 F C 0.197 176.117 175.800 0.200 0.000 1.114 154 F CA -0.286 57.795 58.000 0.136 0.000 1.135 154 F CB 0.712 39.824 39.000 0.188 0.000 1.120 154 F HN 0.459 nan 8.300 nan 0.000 0.495 155 Q N 6.539 126.099 119.800 -0.399 0.000 2.342 155 Q HA 0.639 5.031 4.340 0.086 0.000 0.267 155 Q C -1.759 174.027 176.000 -0.358 0.000 1.038 155 Q CA -0.881 54.768 55.803 -0.256 0.000 0.832 155 Q CB 2.633 31.248 28.738 -0.205 0.000 1.323 155 Q HN 0.682 nan 8.270 nan 0.000 0.448 156 F N -1.441 118.365 119.950 -0.240 0.000 2.608 156 F HA 0.831 5.412 4.527 0.090 0.000 0.309 156 F C -0.353 175.365 175.800 -0.137 0.000 1.103 156 F CA -0.717 57.193 58.000 -0.150 0.000 0.954 156 F CB 1.342 40.391 39.000 0.081 0.000 1.267 156 F HN 0.677 nan 8.300 nan 0.000 0.444 157 G N 0.796 109.552 108.800 -0.073 0.000 3.157 157 G HA2 0.675 4.687 3.960 0.086 0.000 0.206 157 G HA3 0.675 4.687 3.960 0.086 0.000 0.206 157 G C -0.268 174.348 174.900 -0.473 0.000 1.903 157 G CA -0.212 44.741 45.100 -0.245 0.000 0.771 157 G HN 1.122 nan 8.290 nan 0.000 0.750 158 G N -1.552 107.083 108.800 -0.275 0.000 3.183 158 G HA2 0.440 4.452 3.960 0.086 0.000 0.247 158 G HA3 0.440 4.452 3.960 0.086 0.000 0.247 158 G C 0.292 175.291 174.900 0.165 0.000 1.211 158 G CA -0.281 44.627 45.100 -0.320 0.000 0.835 158 G HN 0.227 nan 8.290 nan 0.000 0.604 159 L N -0.458 120.900 121.223 0.225 0.000 2.313 159 L HA 0.302 4.694 4.340 0.086 0.000 0.214 159 L C 1.066 178.100 176.870 0.274 0.000 1.119 159 L CA 1.292 56.284 54.840 0.254 0.000 0.809 159 L CB -1.186 40.993 42.059 0.200 0.000 0.933 159 L HN 0.317 nan 8.230 nan 0.000 0.449 160 K N -0.517 120.028 120.400 0.242 0.000 2.350 160 K HA 0.459 4.831 4.320 0.086 0.000 0.241 160 K C -0.010 176.598 176.600 0.013 0.000 0.994 160 K CA -0.882 55.528 56.287 0.205 0.000 0.839 160 K CB 2.228 34.779 32.500 0.084 0.000 1.244 160 K HN -0.118 nan 8.250 nan 0.000 0.443 161 R N 1.472 121.862 120.500 -0.182 0.000 2.738 161 R HA 0.045 4.437 4.340 0.086 0.000 0.268 161 R C 0.033 176.178 176.300 -0.259 0.000 1.062 161 R CA 0.021 55.837 56.100 -0.474 0.000 1.158 161 R CB 0.092 30.163 30.300 -0.381 0.000 1.046 161 R HN 0.732 nan 8.270 nan 0.000 0.493 162 N N 0.059 118.595 118.700 -0.272 0.000 2.800 162 N HA -0.177 4.615 4.740 0.086 0.000 0.250 162 N C -1.000 174.422 175.510 -0.146 0.000 1.078 162 N CA 1.219 54.162 53.050 -0.177 0.000 0.804 162 N CB -0.991 37.419 38.487 -0.128 0.000 1.135 162 N HN 0.588 nan 8.380 nan 0.000 0.565 163 D N 1.044 121.347 120.400 -0.160 0.000 2.313 163 D HA 0.303 4.995 4.640 0.086 0.000 0.247 163 D C -1.911 174.296 176.300 -0.154 0.000 1.094 163 D CA -1.099 52.821 54.000 -0.134 0.000 0.925 163 D CB 0.419 41.144 40.800 -0.124 0.000 1.188 163 D HN -0.016 nan 8.370 nan 0.000 0.430 164 P HA 0.041 nan 4.420 nan 0.000 0.260 164 P C -0.409 176.763 177.300 -0.212 0.000 1.185 164 P CA 0.269 63.277 63.100 -0.154 0.000 0.763 164 P CB 0.399 32.022 31.700 -0.128 0.000 0.776 165 L N 4.084 125.176 121.223 -0.218 0.000 2.375 165 L HA 0.372 4.764 4.340 0.086 0.000 0.271 165 L C 0.832 177.493 176.870 -0.347 0.000 1.107 165 L CA -0.326 54.339 54.840 -0.291 0.000 0.806 165 L CB 0.719 42.638 42.059 -0.232 0.000 1.146 165 L HN 0.262 nan 8.230 nan 0.000 0.447 166 K N 2.694 122.744 120.400 -0.584 0.000 2.316 166 K HA 0.618 4.990 4.320 0.086 0.000 0.251 166 K C -1.024 175.271 176.600 -0.509 0.000 0.934 166 K CA -0.905 55.022 56.287 -0.601 0.000 0.802 166 K CB 2.504 34.475 32.500 -0.881 0.000 1.171 166 K HN 0.439 nan 8.250 nan 0.000 0.426 167 R N 1.376 121.771 120.500 -0.176 0.000 2.668 167 R HA 0.646 5.038 4.340 0.086 0.000 0.279 167 R C -1.071 175.346 176.300 0.195 0.000 0.976 167 R CA -0.783 55.330 56.100 0.022 0.000 0.978 167 R CB 1.217 31.520 30.300 0.006 0.000 1.133 167 R HN 0.416 nan 8.270 nan 0.000 0.484 168 L N 2.424 123.834 121.223 0.312 0.000 2.614 168 L HA 0.331 4.723 4.340 0.086 0.000 0.264 168 L C -1.631 175.392 176.870 0.254 0.000 0.940 168 L CA -0.935 54.096 54.840 0.319 0.000 0.903 168 L CB 1.833 44.184 42.059 0.486 0.000 1.306 168 L HN 0.476 nan 8.230 nan 0.000 0.410 169 L N 5.095 126.412 121.223 0.157 0.000 2.360 169 L HA 0.391 4.783 4.340 0.086 0.000 0.276 169 L C -0.995 175.935 176.870 0.100 0.000 1.121 169 L CA 0.517 55.427 54.840 0.118 0.000 0.845 169 L CB 0.640 42.747 42.059 0.081 0.000 1.143 169 L HN 0.477 nan 8.230 nan 0.000 0.452 170 L N 5.892 127.170 121.223 0.092 0.000 2.287 170 L HA 0.497 4.888 4.340 0.086 0.000 0.287 170 L C -0.049 176.850 176.870 0.048 0.000 1.022 170 L CA -0.421 54.449 54.840 0.050 0.000 0.814 170 L CB 1.330 43.411 42.059 0.037 0.000 1.217 170 L HN 0.676 nan 8.230 nan 0.000 0.420 171 E N 0.949 121.183 120.200 0.057 0.000 2.281 171 E HA 0.260 4.662 4.350 0.086 0.000 0.257 171 E C -0.581 176.094 176.600 0.125 0.000 0.971 171 E CA -0.956 55.503 56.400 0.099 0.000 0.839 171 E CB 1.469 31.241 29.700 0.119 0.000 1.238 171 E HN 0.460 nan 8.360 nan 0.000 0.412 172 H N 0.281 119.397 119.070 0.078 0.000 3.157 172 H HA -0.080 4.529 4.556 0.087 0.000 0.299 172 H C 0.823 176.254 175.328 0.173 0.000 0.961 172 H CA 1.917 58.009 56.048 0.073 0.000 1.428 172 H CB 0.033 29.858 29.762 0.105 0.000 1.459 172 H HN 0.833 nan 8.280 nan 0.000 0.566 173 G N 4.636 113.267 108.800 -0.281 0.000 2.217 173 G HA2 -0.247 3.765 3.960 0.086 0.000 0.246 173 G HA3 -0.247 3.765 3.960 0.086 0.000 0.246 173 G C -0.069 174.837 174.900 0.010 0.000 0.990 173 G CA 0.180 45.199 45.100 -0.135 0.000 0.627 173 G HN 0.652 nan 8.290 nan 0.000 0.522 174 D N 0.565 120.972 120.400 0.011 0.000 2.425 174 D HA 0.485 5.177 4.640 0.086 0.000 0.247 174 D C 0.327 176.602 176.300 -0.043 0.000 1.147 174 D CA 0.316 54.313 54.000 -0.005 0.000 0.879 174 D CB 1.816 42.604 40.800 -0.020 0.000 1.179 174 D HN 0.225 nan 8.370 nan 0.000 0.456 175 V N 2.673 122.540 119.914 -0.080 0.000 2.588 175 V HA 0.429 4.601 4.120 0.086 0.000 0.304 175 V C -0.088 175.813 176.094 -0.322 0.000 1.042 175 V CA -0.787 61.419 62.300 -0.156 0.000 0.877 175 V CB 2.236 33.980 31.823 -0.131 0.000 0.996 175 V HN 0.243 nan 8.190 nan 0.000 0.425 176 V N 4.819 124.477 119.914 -0.426 0.000 2.588 176 V HA 0.465 4.637 4.120 0.086 0.000 0.304 176 V C -0.402 175.198 176.094 -0.823 0.000 1.042 176 V CA -0.707 61.139 62.300 -0.758 0.000 0.877 176 V CB 2.177 33.295 31.823 -1.174 0.000 0.996 176 V HN 0.579 nan 8.190 nan 0.000 0.425 177 V N 3.863 123.318 119.914 -0.765 0.000 2.318 177 V HA 0.292 4.464 4.120 0.086 0.000 0.271 177 V C -0.715 174.995 176.094 -0.641 0.000 1.030 177 V CA -0.462 61.481 62.300 -0.595 0.000 0.844 177 V CB 0.730 32.300 31.823 -0.422 0.000 1.015 177 V HN 0.926 nan 8.190 nan 0.000 0.460 178 W N 4.252 125.326 121.300 -0.376 0.000 2.365 178 W HA 0.609 5.295 4.660 0.043 0.000 0.371 178 W C 0.907 177.184 176.519 -0.403 0.000 1.006 178 W CA -0.203 56.917 57.345 -0.374 0.000 1.528 178 W CB 0.772 30.010 29.460 -0.370 0.000 1.497 178 W HN 0.688 nan 8.180 nan 0.000 0.367 179 G N 0.691 109.382 108.800 -0.182 0.000 2.932 179 G HA2 0.660 4.671 3.960 0.086 0.000 0.283 179 G HA3 0.660 4.671 3.960 0.086 0.000 0.283 179 G C 0.533 175.379 174.900 -0.089 0.000 1.336 179 G CA -0.127 44.847 45.100 -0.210 0.000 1.056 179 G HN 0.777 nan 8.290 nan 0.000 0.522 180 G N -0.334 108.460 108.800 -0.011 0.000 2.614 180 G HA2 -0.364 3.648 3.960 0.086 0.000 0.303 180 G HA3 -0.364 3.648 3.960 0.086 0.000 0.303 180 G C 1.151 175.978 174.900 -0.122 0.000 1.270 180 G CA 1.106 46.187 45.100 -0.030 0.000 0.988 180 G HN 0.900 nan 8.290 nan 0.000 0.551 181 E N 0.346 120.451 120.200 -0.159 0.000 2.106 181 E HA -0.103 4.298 4.350 0.086 0.000 0.192 181 E C 2.884 179.056 176.600 -0.713 0.000 0.984 181 E CA 1.901 58.139 56.400 -0.271 0.000 0.806 181 E CB -0.271 29.349 29.700 -0.133 0.000 0.750 181 E HN 0.710 nan 8.360 nan 0.000 0.458 182 S N 0.611 115.842 115.700 -0.783 0.000 2.419 182 S HA -0.230 4.291 4.470 0.086 0.000 0.235 182 S C 1.915 176.184 174.600 -0.550 0.000 1.019 182 S CA 1.192 58.780 58.200 -1.020 0.000 0.982 182 S CB -0.333 62.730 63.200 -0.227 0.000 0.789 182 S HN 0.146 nan 8.310 nan 0.000 0.490 183 R N 1.541 121.849 120.500 -0.320 0.000 2.127 183 R HA 0.107 4.499 4.340 0.086 0.000 0.238 183 R C 1.810 178.002 176.300 -0.180 0.000 1.134 183 R CA 1.574 57.557 56.100 -0.195 0.000 0.975 183 R CB -0.797 29.409 30.300 -0.156 0.000 0.865 183 R HN 0.590 nan 8.270 nan 0.000 0.447 184 L N -0.260 120.848 121.223 -0.192 0.000 2.607 184 L HA 0.251 4.643 4.340 0.086 0.000 0.228 184 L C 0.210 177.119 176.870 0.065 0.000 1.123 184 L CA -0.540 54.258 54.840 -0.071 0.000 0.890 184 L CB -0.167 41.875 42.059 -0.027 0.000 1.103 184 L HN 0.030 nan 8.230 nan 0.000 0.468 185 F N -0.388 119.538 119.950 -0.040 0.000 2.563 185 F HA -0.007 4.568 4.527 0.081 0.000 0.363 185 F C 0.612 176.413 175.800 0.002 0.000 1.123 185 F CA -0.820 57.194 58.000 0.024 0.000 1.307 185 F CB 0.291 39.348 39.000 0.094 0.000 1.115 185 F HN -0.118 nan 8.300 nan 0.000 0.592 186 Y N 2.742 123.127 120.300 0.141 0.000 2.411 186 Y HA 0.122 4.725 4.550 0.088 0.000 0.333 186 Y C 0.721 176.562 175.900 -0.098 0.000 1.186 186 Y CA 0.081 58.128 58.100 -0.089 0.000 1.381 186 Y CB 0.303 38.694 38.460 -0.114 0.000 1.273 186 Y HN 0.396 nan 8.280 nan 0.000 0.546 187 H N 0.285 119.217 119.070 -0.231 0.000 2.981 187 H HA 0.833 5.424 4.556 0.059 0.000 0.327 187 H C -0.811 174.270 175.328 -0.411 0.000 1.342 187 H CA -1.010 54.790 56.048 -0.414 0.000 1.123 187 H CB 1.516 30.954 29.762 -0.539 0.000 1.851 187 H HN 0.780 nan 8.280 nan 0.000 0.531 188 G N -0.105 108.476 108.800 -0.365 0.000 2.489 188 G HA2 0.434 4.446 3.960 0.086 0.000 0.305 188 G HA3 0.434 4.446 3.960 0.086 0.000 0.305 188 G C -1.943 172.864 174.900 -0.155 0.000 1.311 188 G CA -0.696 44.324 45.100 -0.133 0.000 0.813 188 G HN 0.448 nan 8.290 nan 0.000 0.480 189 I N 1.071 121.645 120.570 0.007 0.000 2.499 189 I HA 0.315 4.537 4.170 0.086 0.000 0.288 189 I C 0.019 176.144 176.117 0.013 0.000 1.048 189 I CA -0.514 60.794 61.300 0.014 0.000 1.062 189 I CB 1.559 39.573 38.000 0.025 0.000 1.238 189 I HN 0.569 nan 8.210 nan 0.000 0.426 190 Q N 5.946 125.739 119.800 -0.012 0.000 2.394 190 Q HA 0.265 4.657 4.340 0.086 0.000 0.248 190 Q C -2.199 173.807 176.000 0.009 0.000 0.992 190 Q CA -1.576 54.223 55.803 -0.006 0.000 0.888 190 Q CB 0.141 28.871 28.738 -0.013 0.000 1.257 190 Q HN 0.270 nan 8.270 nan 0.000 0.462 191 P HA -0.152 nan 4.420 nan 0.000 0.255 191 P C -0.772 176.540 177.300 0.021 0.000 1.161 191 P CA 0.283 63.399 63.100 0.028 0.000 0.768 191 P CB 0.143 31.852 31.700 0.014 0.000 0.746 192 L N 5.058 126.301 121.223 0.034 0.000 2.499 192 L HA 0.034 4.425 4.340 0.086 0.000 0.273 192 L C 0.570 177.451 176.870 0.017 0.000 1.195 192 L CA 0.620 55.468 54.840 0.013 0.000 0.882 192 L CB -0.037 42.041 42.059 0.031 0.000 1.133 192 L HN 0.250 nan 8.230 nan 0.000 0.483 193 K N 4.469 124.876 120.400 0.012 0.000 2.237 193 K HA 0.506 4.877 4.320 0.086 0.000 0.270 193 K C -0.083 176.532 176.600 0.025 0.000 1.015 193 K CA -0.370 55.929 56.287 0.020 0.000 0.949 193 K CB 0.774 33.287 32.500 0.022 0.000 0.976 193 K HN 0.787 nan 8.250 nan 0.000 0.472 194 A N 1.481 124.319 122.820 0.030 0.000 2.386 194 A HA 0.601 4.973 4.320 0.086 0.000 0.248 194 A C 0.495 178.112 177.584 0.054 0.000 1.082 194 A CA 0.612 52.673 52.037 0.039 0.000 0.789 194 A CB 0.402 19.424 19.000 0.038 0.000 1.025 194 A HN 0.838 nan 8.150 nan 0.000 0.490 195 G N -1.032 107.814 108.800 0.075 0.000 2.335 195 G HA2 0.488 4.500 3.960 0.086 0.000 0.291 195 G HA3 0.488 4.500 3.960 0.086 0.000 0.291 195 G C -1.558 173.452 174.900 0.184 0.000 1.261 195 G CA -0.141 45.026 45.100 0.112 0.000 0.871 195 G HN 1.504 nan 8.290 nan 0.000 0.491 196 F N 0.714 120.685 119.950 0.035 0.000 2.591 196 F HA 0.765 5.348 4.527 0.092 0.000 0.309 196 F C -1.191 174.643 175.800 0.057 0.000 1.098 196 F CA -0.739 57.284 58.000 0.039 0.000 0.937 196 F CB 2.331 41.338 39.000 0.013 0.000 1.250 196 F HN 0.689 nan 8.300 nan 0.000 0.447 197 H N 6.705 125.072 119.070 -1.172 0.000 2.759 197 H HA 0.365 4.978 4.556 0.094 0.000 0.354 197 H C -2.497 172.107 175.328 -1.207 0.000 1.074 197 H CA -2.005 53.518 56.048 -0.874 0.000 1.226 197 H CB 2.927 32.420 29.762 -0.449 0.000 1.648 197 H HN 0.337 nan 8.280 nan 0.000 0.529 198 P HA -0.132 nan 4.420 nan 0.000 0.216 198 P C 1.438 178.674 177.300 -0.106 0.000 1.154 198 P CA 1.326 64.219 63.100 -0.346 0.000 0.865 198 P CB 0.408 31.967 31.700 -0.235 0.000 0.789 199 L N -2.213 119.061 121.223 0.085 0.000 2.354 199 L HA 0.053 4.445 4.340 0.086 0.000 0.212 199 L C 1.943 178.879 176.870 0.109 0.000 1.091 199 L CA 1.594 56.504 54.840 0.116 0.000 0.828 199 L CB -0.813 41.327 42.059 0.134 0.000 0.973 199 L HN 0.098 nan 8.230 nan 0.000 0.461 200 T N -4.654 109.942 114.554 0.070 0.000 3.044 200 T HA 0.226 4.627 4.350 0.086 0.000 0.260 200 T C 1.317 176.005 174.700 -0.021 0.000 1.019 200 T CA -0.238 61.902 62.100 0.067 0.000 0.921 200 T CB 0.779 69.640 68.868 -0.011 0.000 1.053 200 T HN -0.011 nan 8.240 nan 0.000 0.533 201 I N 2.125 122.614 120.570 -0.135 0.000 4.828 201 I HA -0.302 3.920 4.170 0.086 0.000 0.040 201 I C 0.353 176.419 176.117 -0.084 0.000 0.633 201 I CA 2.486 63.719 61.300 -0.111 0.000 0.495 201 I CB -1.914 36.140 38.000 0.090 0.000 0.501 201 I HN 0.681 nan 8.210 nan 0.000 0.152 202 D N 0.994 121.381 120.400 -0.022 0.000 2.692 202 D HA 0.402 5.094 4.640 0.086 0.000 0.290 202 D C 0.093 176.356 176.300 -0.061 0.000 1.455 202 D CA 0.281 54.281 54.000 -0.001 0.000 0.796 202 D CB -0.251 40.583 40.800 0.058 0.000 1.131 202 D HN 0.724 nan 8.370 nan 0.000 0.467 203 C N -1.228 117.989 119.300 -0.140 0.000 3.285 203 C HA 0.857 5.369 4.460 0.086 0.000 0.320 203 C C -0.802 174.024 174.990 -0.272 0.000 1.411 203 C CA -1.169 57.718 59.018 -0.219 0.000 1.429 203 C CB 1.947 29.468 27.740 -0.366 0.000 1.812 203 C HN 0.300 nan 8.230 nan 0.000 0.454 204 R N 0.357 120.706 120.500 -0.252 0.000 2.599 204 R HA 0.660 5.051 4.340 0.086 0.000 0.295 204 R C -2.021 174.180 176.300 -0.165 0.000 0.963 204 R CA -0.317 55.683 56.100 -0.166 0.000 0.883 204 R CB 1.294 31.546 30.300 -0.080 0.000 1.171 204 R HN 0.866 nan 8.270 nan 0.000 0.450 205 Y N 1.915 122.273 120.300 0.096 0.000 2.409 205 Y HA 0.378 4.969 4.550 0.067 0.000 0.339 205 Y C 0.257 176.240 175.900 0.138 0.000 1.033 205 Y CA -0.712 57.470 58.100 0.137 0.000 1.094 205 Y CB 2.078 40.606 38.460 0.113 0.000 1.210 205 Y HN 0.512 nan 8.280 nan 0.000 0.456 206 N N 3.532 122.449 118.700 0.361 0.000 2.310 206 N HA 0.429 5.221 4.740 0.086 0.000 0.292 206 N C -2.106 173.493 175.510 0.148 0.000 1.049 206 N CA -0.376 52.813 53.050 0.233 0.000 0.849 206 N CB 1.400 40.057 38.487 0.283 0.000 1.532 206 N HN 0.681 nan 8.380 nan 0.000 0.479 207 L N 2.196 123.430 121.223 0.018 0.000 2.322 207 L HA 0.500 4.892 4.340 0.086 0.000 0.281 207 L C 0.040 176.826 176.870 -0.140 0.000 1.014 207 L CA -0.733 54.006 54.840 -0.169 0.000 0.815 207 L CB 1.874 43.685 42.059 -0.413 0.000 1.247 207 L HN 0.554 nan 8.230 nan 0.000 0.421 208 T N -0.872 113.570 114.554 -0.187 0.000 2.892 208 T HA 0.527 4.929 4.350 0.086 0.000 0.311 208 T C -0.526 174.119 174.700 -0.091 0.000 1.033 208 T CA -0.488 61.587 62.100 -0.042 0.000 0.991 208 T CB 0.196 69.088 68.868 0.039 0.000 0.981 208 T HN 0.086 nan 8.240 nan 0.000 0.457 209 F N 2.691 122.712 119.950 0.118 0.000 2.438 209 F HA 0.621 5.226 4.527 0.131 0.000 0.356 209 F C 1.077 177.047 175.800 0.283 0.000 1.099 209 F CA -0.604 57.505 58.000 0.181 0.000 1.185 209 F CB 0.853 39.989 39.000 0.226 0.000 1.115 209 F HN 0.371 nan 8.300 nan 0.000 0.526 210 R N 1.139 121.840 120.500 0.336 0.000 2.725 210 R HA 0.372 4.764 4.340 0.086 0.000 0.277 210 R C -1.255 175.086 176.300 0.069 0.000 0.987 210 R CA -1.105 55.157 56.100 0.270 0.000 0.901 210 R CB 1.580 31.963 30.300 0.139 0.000 1.207 210 R HN 0.537 nan 8.270 nan 0.000 0.463 211 Q N 1.433 121.287 119.800 0.090 0.000 2.503 211 Q HA 0.406 4.798 4.340 0.086 0.000 0.227 211 Q C -0.180 175.760 176.000 -0.100 0.000 1.109 211 Q CA -0.151 55.615 55.803 -0.061 0.000 0.922 211 Q CB 1.132 29.877 28.738 0.011 0.000 1.249 211 Q HN 0.858 nan 8.270 nan 0.000 0.530 212 A N 3.003 125.669 122.820 -0.257 0.000 2.095 212 A HA 0.297 4.669 4.320 0.086 0.000 0.212 212 A C 0.975 178.429 177.584 -0.217 0.000 1.162 212 A CA 0.616 52.368 52.037 -0.475 0.000 0.753 212 A CB 0.187 18.439 19.000 -1.246 0.000 0.840 212 A HN 0.686 nan 8.150 nan 0.000 0.468 213 G N -0.017 108.723 108.800 -0.099 0.000 2.451 213 G HA2 0.464 4.476 3.960 0.086 0.000 0.303 213 G HA3 0.464 4.476 3.960 0.086 0.000 0.303 213 G C -0.290 174.622 174.900 0.020 0.000 1.166 213 G CA -0.647 44.452 45.100 -0.002 0.000 0.884 213 G HN 0.361 nan 8.290 nan 0.000 0.514 214 K N 0.347 120.775 120.400 0.046 0.000 2.276 214 K HA 0.065 4.437 4.320 0.086 0.000 0.259 214 K C 1.217 177.859 176.600 0.070 0.000 1.001 214 K CA -0.155 56.165 56.287 0.056 0.000 0.927 214 K CB 1.150 33.685 32.500 0.059 0.000 0.969 214 K HN 0.431 nan 8.250 nan 0.000 0.490 215 K N 1.657 122.109 120.400 0.086 0.000 2.286 215 K HA -0.236 4.136 4.320 0.086 0.000 0.203 215 K C 1.712 178.440 176.600 0.212 0.000 1.045 215 K CA 1.835 58.203 56.287 0.135 0.000 0.935 215 K CB -0.010 32.577 32.500 0.144 0.000 0.737 215 K HN 0.632 nan 8.250 nan 0.000 0.460 216 E N 0.689 120.976 120.200 0.146 0.000 2.204 216 E HA -0.173 4.228 4.350 0.086 0.000 0.195 216 E C 1.243 177.951 176.600 0.179 0.000 0.990 216 E CA 0.887 57.380 56.400 0.154 0.000 0.821 216 E CB -0.239 29.501 29.700 0.068 0.000 0.750 216 E HN 0.288 nan 8.360 nan 0.000 0.477 217 N N 0.767 119.535 118.700 0.114 0.000 2.520 217 N HA -0.037 4.755 4.740 0.086 0.000 0.185 217 N C 1.568 177.090 175.510 0.020 0.000 1.068 217 N CA 0.669 53.754 53.050 0.058 0.000 0.911 217 N CB 0.090 38.602 38.487 0.041 0.000 0.961 217 N HN 0.327 nan 8.380 nan 0.000 0.446 218 L N -0.431 120.815 121.223 0.038 0.000 2.558 218 L HA 0.080 4.472 4.340 0.086 0.000 0.225 218 L C -0.143 176.533 176.870 -0.323 0.000 1.128 218 L CA 0.300 55.051 54.840 -0.147 0.000 0.868 218 L CB -0.092 41.841 42.059 -0.211 0.000 1.006 218 L HN 0.016 nan 8.230 nan 0.000 0.454 219 Y N -0.801 119.489 120.300 -0.018 0.000 2.409 219 Y HA 0.692 5.294 4.550 0.086 0.000 0.339 219 Y C 0.212 176.101 175.900 -0.020 0.000 1.033 219 Y CA -0.812 57.279 58.100 -0.015 0.000 1.094 219 Y CB 1.071 39.526 38.460 -0.007 0.000 1.210 219 Y HN -0.136 nan 8.280 nan 0.000 0.456 220 F N 0.000 120.013 119.950 0.105 0.000 2.286 220 F HA 0.000 4.579 4.527 0.086 0.000 0.279 220 F CA 0.000 nan 58.000 nan 0.000 1.383 220 F CB 0.000 nan 39.000 nan 0.000 1.145 220 F HN 0.000 nan 8.300 nan 0.000 0.574