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 3h3l_1_A DATA FIRST_RESID 39 DATA SEQUENCE QALDSDGIPT GGEWITXFDG KTLNGWRGYC RQDVPLGWVV EDGSITYKGS DATA SEQUENCE DNKADTGFGD LIYDKKFKNF VFEIEWKIDK AGNSGIFYTA QEIEGTPIYY DATA SEQUENCE SSPEYQLLDN ENXPDAWEGC DGNRQAGAVY DXIXPDPQPV KPYGNWNKTR DATA SEQUENCE IVVYNQRVIH YXNDVKILEF QFGTPVWRAL VDHSKFSKFS TSPEKCPEAY DATA SEQUENCE DLXLQCGKQP GYIGXQDHGY GVCFRNIRIK EL 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 39 Q HA 0.000 nan 4.340 nan 0.000 0.214 39 Q C 0.000 175.987 176.000 -0.022 0.000 1.003 39 Q CA 0.000 55.794 55.803 -0.016 0.000 1.022 39 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 40 A N 4.255 127.057 122.820 -0.030 0.000 2.488 40 A HA 0.592 4.912 4.320 0.001 0.000 0.249 40 A C -0.315 177.239 177.584 -0.049 0.000 1.083 40 A CA 0.176 52.194 52.037 -0.032 0.000 0.768 40 A CB 0.239 19.220 19.000 -0.031 0.000 1.017 40 A HN 0.540 nan 8.150 nan 0.000 0.496 41 L N 2.366 123.564 121.223 -0.041 0.000 2.342 41 L HA 0.377 4.717 4.340 0.001 0.000 0.271 41 L C -0.023 176.822 176.870 -0.041 0.000 1.008 41 L CA -1.145 53.662 54.840 -0.055 0.000 0.818 41 L CB 1.929 43.966 42.059 -0.037 0.000 1.296 41 L HN 0.925 nan 8.230 nan 0.000 0.427 42 D N 0.162 120.532 120.400 -0.050 0.000 2.414 42 D HA 0.047 4.687 4.640 0.001 0.000 0.259 42 D C 0.771 177.070 176.300 -0.003 0.000 1.269 42 D CA -0.459 53.526 54.000 -0.025 0.000 1.028 42 D CB 0.625 41.407 40.800 -0.031 0.000 1.093 42 D HN 0.332 nan 8.370 nan 0.000 0.545 43 S N -1.154 114.557 115.700 0.017 0.000 2.481 43 S HA -0.079 4.391 4.470 0.001 0.000 0.231 43 S C 0.637 175.260 174.600 0.038 0.000 0.996 43 S CA 0.572 58.789 58.200 0.028 0.000 0.942 43 S CB -0.216 63.005 63.200 0.035 0.000 0.768 43 S HN 0.449 nan 8.310 nan 0.000 0.520 44 D N 0.742 121.174 120.400 0.054 0.000 2.319 44 D HA 0.214 4.855 4.640 0.001 0.000 0.230 44 D C 1.308 177.628 176.300 0.034 0.000 1.094 44 D CA 0.379 54.414 54.000 0.059 0.000 0.856 44 D CB -0.010 40.860 40.800 0.115 0.000 0.915 44 D HN 0.437 nan 8.370 nan 0.000 0.517 45 G N 1.175 109.983 108.800 0.013 0.000 2.160 45 G HA2 -0.249 3.711 3.960 0.001 0.000 0.251 45 G HA3 -0.249 3.711 3.960 0.001 0.000 0.251 45 G C 0.150 175.017 174.900 -0.055 0.000 1.008 45 G CA -0.313 44.792 45.100 0.009 0.000 0.724 45 G HN 0.246 nan 8.290 nan 0.000 0.514 46 I N 0.860 121.353 120.570 -0.128 0.000 2.336 46 I HA 0.349 4.520 4.170 0.001 0.000 0.292 46 I C -1.991 173.941 176.117 -0.309 0.000 0.991 46 I CA -3.531 57.578 61.300 -0.318 0.000 1.227 46 I CB 1.076 38.948 38.000 -0.212 0.000 1.366 46 I HN -0.180 nan 8.210 nan 0.000 0.466 47 P HA 0.066 nan 4.420 nan 0.000 0.265 47 P C 0.886 178.058 177.300 -0.214 0.000 1.193 47 P CA 0.196 63.134 63.100 -0.270 0.000 0.765 47 P CB 0.389 31.923 31.700 -0.276 0.000 0.823 48 T N -0.468 114.000 114.554 -0.144 0.000 3.057 48 T HA 0.166 4.516 4.350 0.001 0.000 0.254 48 T C 1.109 175.736 174.700 -0.121 0.000 1.094 48 T CA 0.156 62.186 62.100 -0.116 0.000 1.088 48 T CB -0.489 68.337 68.868 -0.070 0.000 0.934 48 T HN 0.411 nan 8.240 nan 0.000 0.497 49 G N 0.144 108.872 108.800 -0.119 0.000 2.651 49 G HA2 0.521 4.481 3.960 0.001 0.000 0.260 49 G HA3 0.521 4.481 3.960 0.001 0.000 0.260 49 G C 0.329 175.123 174.900 -0.176 0.000 1.216 49 G CA -0.045 44.984 45.100 -0.118 0.000 0.913 49 G HN 1.121 nan 8.290 nan 0.000 0.535 50 G N -2.529 106.175 108.800 -0.160 0.000 2.423 50 G HA2 0.531 4.491 3.960 0.001 0.000 0.684 50 G HA3 0.531 4.491 3.960 0.001 0.000 0.684 50 G C -0.596 174.167 174.900 -0.228 0.000 1.309 50 G CA 0.484 45.465 45.100 -0.199 0.000 0.950 50 G HN 1.562 nan 8.290 nan 0.000 0.587 51 E N -0.925 119.151 120.200 -0.206 0.000 2.199 51 E HA 0.631 4.981 4.350 0.001 0.000 0.269 51 E C -0.487 176.006 176.600 -0.179 0.000 0.899 51 E CA -0.712 55.608 56.400 -0.133 0.000 0.772 51 E CB 1.141 30.825 29.700 -0.028 0.000 1.155 51 E HN 1.022 nan 8.360 nan 0.000 0.408 52 W N 1.457 122.751 121.300 -0.010 0.000 2.238 52 W HA 0.485 5.146 4.660 0.001 0.000 0.321 52 W C 0.076 176.592 176.519 -0.005 0.000 1.293 52 W CA -0.437 56.898 57.345 -0.017 0.000 1.204 52 W CB 0.855 30.297 29.460 -0.031 0.000 1.167 52 W HN 0.385 nan 8.180 nan 0.000 0.553 53 I N 3.308 124.031 120.570 0.255 0.000 2.378 53 I HA 0.243 4.414 4.170 0.001 0.000 0.291 53 I C 0.623 176.830 176.117 0.149 0.000 0.992 53 I CA -0.898 60.502 61.300 0.167 0.000 1.154 53 I CB 0.787 38.866 38.000 0.133 0.000 1.315 53 I HN 0.349 nan 8.210 nan 0.000 0.448 57 D N 2.600 122.895 120.400 -0.175 0.000 2.363 57 D HA 0.235 4.875 4.640 0.001 0.000 0.226 57 D C 1.680 177.630 176.300 -0.583 0.000 1.020 57 D CA 1.023 54.855 54.000 -0.279 0.000 0.892 57 D CB -0.042 40.719 40.800 -0.065 0.000 0.900 57 D HN 1.392 nan 8.370 nan 0.000 0.531 58 G N 0.185 108.118 108.800 -1.444 0.000 2.179 58 G HA2 -0.365 3.596 3.960 0.001 0.000 0.260 58 G HA3 -0.365 3.596 3.960 0.001 0.000 0.260 58 G C 1.062 175.722 174.900 -0.400 0.000 0.977 58 G CA 0.637 45.127 45.100 -1.017 0.000 0.641 58 G HN 0.506 nan 8.290 nan 0.000 0.533 59 K N -0.980 119.271 120.400 -0.248 0.000 2.556 59 K HA 0.239 4.560 4.320 0.001 0.000 0.201 59 K C 0.975 177.657 176.600 0.137 0.000 1.423 59 K CA 1.028 57.319 56.287 0.006 0.000 1.010 59 K CB 1.003 33.493 32.500 -0.016 0.000 1.409 59 K HN 0.593 nan 8.250 nan 0.000 0.538 60 T N -2.353 112.316 114.554 0.191 0.000 2.838 60 T HA 0.452 4.802 4.350 0.001 0.000 0.292 60 T C 0.175 175.091 174.700 0.360 0.000 1.113 60 T CA -0.852 61.388 62.100 0.234 0.000 1.008 60 T CB 1.329 70.296 68.868 0.166 0.000 1.259 60 T HN -0.031 nan 8.240 nan 0.000 0.520 61 L N 0.901 122.291 121.223 0.279 0.000 2.728 61 L HA 0.323 4.664 4.340 0.001 0.000 0.235 61 L C 0.236 177.350 176.870 0.407 0.000 1.197 61 L CA -0.643 54.377 54.840 0.299 0.000 0.992 61 L CB -0.705 41.446 42.059 0.153 0.000 1.263 61 L HN 0.541 nan 8.230 nan 0.000 0.484 62 N N 1.446 120.348 118.700 0.337 0.000 2.412 62 N HA 0.145 4.885 4.740 0.001 0.000 0.258 62 N C 1.267 176.965 175.510 0.312 0.000 1.236 62 N CA 1.239 54.440 53.050 0.253 0.000 0.882 62 N CB 1.071 39.666 38.487 0.180 0.000 1.066 62 N HN 0.371 nan 8.380 nan 0.000 0.465 63 G N 0.343 109.199 108.800 0.093 0.000 2.234 63 G HA2 -0.230 3.730 3.960 0.001 0.000 0.235 63 G HA3 -0.230 3.730 3.960 0.001 0.000 0.235 63 G C -0.582 174.022 174.900 -0.493 0.000 0.997 63 G CA -0.332 44.635 45.100 -0.223 0.000 0.623 63 G HN 0.514 nan 8.290 nan 0.000 0.514 64 W N 1.337 122.596 121.300 -0.068 0.000 2.639 64 W HA 0.852 5.512 4.660 0.001 0.000 0.347 64 W C 0.712 177.155 176.519 -0.127 0.000 1.067 64 W CA -0.557 56.731 57.345 -0.095 0.000 1.218 64 W CB 1.081 30.504 29.460 -0.062 0.000 1.393 64 W HN 0.504 nan 8.180 nan 0.000 0.557 65 R N 0.536 121.069 120.500 0.055 0.000 2.747 65 R HA 0.814 5.154 4.340 0.001 0.000 0.272 65 R C -0.095 176.179 176.300 -0.045 0.000 1.032 65 R CA -1.258 54.833 56.100 -0.016 0.000 0.896 65 R CB 0.474 30.727 30.300 -0.078 0.000 1.253 65 R HN 0.600 nan 8.270 nan 0.000 0.461 66 G N 0.211 108.996 108.800 -0.025 0.000 2.527 66 G HA2 0.152 4.113 3.960 0.001 0.000 0.248 66 G HA3 0.152 4.113 3.960 0.001 0.000 0.248 66 G C -1.066 173.831 174.900 -0.005 0.000 1.231 66 G CA -0.400 44.709 45.100 0.016 0.000 0.838 66 G HN 0.543 nan 8.290 nan 0.000 0.570 67 Y N 0.661 120.915 120.300 -0.076 0.000 2.632 67 Y HA 0.190 4.741 4.550 0.001 0.000 0.329 67 Y C 1.174 177.047 175.900 -0.045 0.000 1.174 67 Y CA 0.231 58.259 58.100 -0.120 0.000 1.469 67 Y CB -0.079 38.301 38.460 -0.133 0.000 1.242 67 Y HN 0.740 nan 8.280 nan 0.000 0.540 68 C N 5.471 124.402 119.300 -0.616 0.000 4.432 68 C HA -0.218 4.242 4.460 0.001 0.000 0.294 68 C C 0.133 175.008 174.990 -0.193 0.000 1.398 68 C CA 1.295 60.050 59.018 -0.437 0.000 1.988 68 C CB -2.882 24.595 27.740 -0.439 0.000 1.251 68 C HN 0.910 nan 8.230 nan 0.000 0.791 69 R N -1.678 118.729 120.500 -0.155 0.000 2.692 69 R HA 0.532 4.873 4.340 0.001 0.000 0.269 69 R C 0.095 176.344 176.300 -0.085 0.000 1.030 69 R CA -0.761 55.288 56.100 -0.086 0.000 0.882 69 R CB 0.628 30.911 30.300 -0.029 0.000 1.250 69 R HN -0.032 nan 8.270 nan 0.000 0.465 70 Q N 0.583 120.347 119.800 -0.060 0.000 2.398 70 Q HA 0.038 4.379 4.340 0.001 0.000 0.204 70 Q C -0.166 175.817 176.000 -0.028 0.000 0.932 70 Q CA 1.080 56.849 55.803 -0.055 0.000 0.916 70 Q CB 0.142 28.852 28.738 -0.047 0.000 1.024 70 Q HN 0.686 nan 8.270 nan 0.000 0.504 71 D N -0.811 119.585 120.400 -0.006 0.000 2.332 71 D HA 0.197 4.838 4.640 0.001 0.000 0.252 71 D C 0.006 176.331 176.300 0.042 0.000 1.050 71 D CA -0.850 53.163 54.000 0.022 0.000 0.970 71 D CB 1.399 42.218 40.800 0.032 0.000 1.141 71 D HN -0.319 nan 8.370 nan 0.000 0.485 72 V N 1.582 121.537 119.914 0.068 0.000 2.508 72 V HA 0.211 4.331 4.120 0.001 0.000 0.281 72 V C -1.912 174.278 176.094 0.160 0.000 1.041 72 V CA -1.048 61.311 62.300 0.099 0.000 1.016 72 V CB 0.581 32.475 31.823 0.118 0.000 0.984 72 V HN 0.549 nan 8.190 nan 0.000 0.478 73 P HA 0.169 nan 4.420 nan 0.000 0.271 73 P C -0.083 177.413 177.300 0.326 0.000 1.218 73 P CA -0.404 62.871 63.100 0.293 0.000 0.780 73 P CB 0.480 32.415 31.700 0.392 0.000 0.901 74 L N 1.920 123.266 121.223 0.205 0.000 2.525 74 L HA 0.139 4.479 4.340 0.001 0.000 0.278 74 L C 1.653 178.576 176.870 0.088 0.000 1.218 74 L CA 1.662 56.579 54.840 0.129 0.000 0.878 74 L CB -0.465 41.642 42.059 0.080 0.000 1.127 74 L HN 0.861 nan 8.230 nan 0.000 0.492 75 G N 1.932 110.689 108.800 -0.072 0.000 2.307 75 G HA2 -0.236 3.725 3.960 0.001 0.000 0.210 75 G HA3 -0.236 3.725 3.960 0.001 0.000 0.210 75 G C -0.394 174.191 174.900 -0.525 0.000 1.005 75 G CA -0.516 44.289 45.100 -0.492 0.000 0.634 75 G HN 0.532 nan 8.290 nan 0.000 0.496 76 W N 1.537 122.823 121.300 -0.024 0.000 2.287 76 W HA 0.571 5.231 4.660 0.001 0.000 0.313 76 W C 0.602 177.119 176.519 -0.003 0.000 1.267 76 W CA 0.044 57.408 57.345 0.033 0.000 1.201 76 W CB 1.446 30.956 29.460 0.085 0.000 1.196 76 W HN 0.601 nan 8.180 nan 0.000 0.536 77 V N 0.701 120.743 119.914 0.214 0.000 3.130 77 V HA 0.752 4.872 4.120 0.001 0.000 0.310 77 V C -1.070 175.118 176.094 0.156 0.000 1.158 77 V CA -1.381 61.004 62.300 0.143 0.000 1.029 77 V CB 1.571 33.434 31.823 0.066 0.000 1.057 77 V HN 0.130 nan 8.190 nan 0.000 0.436 78 V N 1.842 121.847 119.914 0.152 0.000 2.370 78 V HA 0.589 4.709 4.120 0.001 0.000 0.283 78 V C -0.150 176.038 176.094 0.158 0.000 1.023 78 V CA -0.085 62.328 62.300 0.188 0.000 0.857 78 V CB 1.036 33.016 31.823 0.261 0.000 0.985 78 V HN 1.045 nan 8.190 nan 0.000 0.443 79 E N 3.746 124.043 120.200 0.162 0.000 2.241 79 E HA 0.311 4.661 4.350 0.001 0.000 0.263 79 E C -0.601 176.092 176.600 0.155 0.000 0.882 79 E CA -0.526 55.952 56.400 0.130 0.000 0.769 79 E CB 1.138 30.898 29.700 0.100 0.000 1.185 79 E HN 0.738 nan 8.360 nan 0.000 0.415 80 D N 3.579 124.057 120.400 0.131 0.000 2.708 80 D HA -0.204 4.437 4.640 0.001 0.000 0.236 80 D C 0.572 176.968 176.300 0.159 0.000 1.146 80 D CA 2.069 56.145 54.000 0.128 0.000 0.662 80 D CB -1.166 39.710 40.800 0.128 0.000 1.059 80 D HN 0.955 nan 8.370 nan 0.000 0.428 81 G N -1.256 107.651 108.800 0.178 0.000 2.143 81 G HA2 -0.227 3.734 3.960 0.001 0.000 0.248 81 G HA3 -0.227 3.734 3.960 0.001 0.000 0.248 81 G C 0.257 175.397 174.900 0.399 0.000 0.991 81 G CA 0.521 45.746 45.100 0.209 0.000 0.689 81 G HN 0.839 nan 8.290 nan 0.000 0.522 82 S N -0.662 115.275 115.700 0.394 0.000 2.548 82 S HA 0.705 5.175 4.470 0.001 0.000 0.286 82 S C 0.149 174.855 174.600 0.176 0.000 1.098 82 S CA -0.758 57.657 58.200 0.360 0.000 0.930 82 S CB 1.968 65.400 63.200 0.386 0.000 1.070 82 S HN 0.382 nan 8.310 nan 0.000 0.480 83 I N 2.130 122.640 120.570 -0.099 0.000 2.441 83 I HA 0.390 4.561 4.170 0.001 0.000 0.287 83 I C 0.449 176.720 176.117 0.257 0.000 1.049 83 I CA 0.290 61.544 61.300 -0.078 0.000 1.381 83 I CB 1.203 38.937 38.000 -0.443 0.000 1.409 83 I HN 0.476 nan 8.210 nan 0.000 0.523 84 T N 5.129 119.852 114.554 0.282 0.000 2.932 84 T HA 0.295 4.646 4.350 0.001 0.000 0.318 84 T C -1.444 173.292 174.700 0.059 0.000 1.265 84 T CA -0.460 61.775 62.100 0.225 0.000 1.036 84 T CB 0.987 69.910 68.868 0.092 0.000 1.209 84 T HN 0.335 nan 8.240 nan 0.000 0.484 85 Y N 4.315 124.385 120.300 -0.384 0.000 2.404 85 Y HA 0.441 4.992 4.550 0.001 0.000 0.344 85 Y C 1.148 176.840 175.900 -0.347 0.000 0.970 85 Y CA -0.379 57.234 58.100 -0.812 0.000 1.180 85 Y CB 0.864 38.496 38.460 -1.379 0.000 1.138 85 Y HN 0.517 nan 8.280 nan 0.000 0.510 86 K N 4.164 124.162 120.400 -0.670 0.000 2.211 86 K HA 0.288 4.608 4.320 0.001 0.000 0.201 86 K C 0.771 177.103 176.600 -0.446 0.000 1.052 86 K CA 0.837 56.898 56.287 -0.376 0.000 0.973 86 K CB -0.281 32.076 32.500 -0.238 0.000 0.766 86 K HN 0.974 nan 8.250 nan 0.000 0.466 87 G N 0.962 109.103 108.800 -1.100 0.000 2.746 87 G HA2 -0.196 3.765 3.960 0.001 0.000 0.685 87 G HA3 -0.196 3.765 3.960 0.001 0.000 0.685 87 G C -0.750 173.992 174.900 -0.263 0.000 1.350 87 G CA -0.146 44.603 45.100 -0.585 0.000 0.837 87 G HN 0.196 nan 8.290 nan 0.000 0.564 88 S N -0.689 114.962 115.700 -0.083 0.000 2.566 88 S HA 0.698 5.169 4.470 0.001 0.000 0.298 88 S C 1.367 175.972 174.600 0.009 0.000 1.083 88 S CA 1.097 59.275 58.200 -0.036 0.000 0.978 88 S CB 1.397 64.595 63.200 -0.005 0.000 1.073 88 S HN 1.860 nan 8.310 nan 0.000 0.491 89 D N 2.208 122.609 120.400 0.001 0.000 2.219 89 D HA -0.032 4.609 4.640 0.001 0.000 0.205 89 D C 0.786 177.100 176.300 0.024 0.000 0.970 89 D CA 0.646 54.652 54.000 0.011 0.000 0.851 89 D CB -0.403 40.398 40.800 0.002 0.000 0.943 89 D HN 0.539 nan 8.370 nan 0.000 0.488 90 N N 0.339 119.055 118.700 0.026 0.000 2.406 90 N HA 0.054 4.794 4.740 0.001 0.000 0.265 90 N C -0.035 175.507 175.510 0.054 0.000 1.203 90 N CA 0.178 53.249 53.050 0.035 0.000 0.945 90 N CB 0.801 39.308 38.487 0.034 0.000 1.165 90 N HN 0.347 nan 8.380 nan 0.000 0.485 91 K N 1.642 122.074 120.400 0.053 0.000 2.437 91 K HA 0.226 4.546 4.320 0.001 0.000 0.205 91 K C 0.329 176.964 176.600 0.058 0.000 1.026 91 K CA -0.363 55.965 56.287 0.068 0.000 1.153 91 K CB 0.658 33.193 32.500 0.058 0.000 0.863 91 K HN 0.466 nan 8.250 nan 0.000 0.502 92 A N 1.433 124.281 122.820 0.048 0.000 2.445 92 A HA 0.229 4.550 4.320 0.001 0.000 0.242 92 A C 0.166 177.773 177.584 0.039 0.000 1.075 92 A CA 0.222 52.281 52.037 0.036 0.000 0.777 92 A CB -0.258 18.759 19.000 0.028 0.000 1.013 92 A HN 0.489 nan 8.150 nan 0.000 0.493 93 D N 2.334 122.748 120.400 0.023 0.000 2.498 93 D HA 0.451 5.091 4.640 0.001 0.000 0.229 93 D C 0.607 176.904 176.300 -0.006 0.000 1.188 93 D CA 0.401 54.407 54.000 0.011 0.000 1.028 93 D CB -0.531 40.266 40.800 -0.005 0.000 1.087 93 D HN 0.662 nan 8.370 nan 0.000 0.510 94 T N -0.012 114.547 114.554 0.010 0.000 2.865 94 T HA 0.602 4.952 4.350 0.001 0.000 0.302 94 T C 1.650 176.325 174.700 -0.042 0.000 1.078 94 T CA -0.048 62.052 62.100 0.001 0.000 0.942 94 T CB 0.975 69.865 68.868 0.037 0.000 1.387 94 T HN 0.534 nan 8.240 nan 0.000 0.557 95 G N -0.546 108.228 108.800 -0.044 0.000 2.468 95 G HA2 0.402 4.362 3.960 0.001 0.000 0.264 95 G HA3 0.402 4.362 3.960 0.001 0.000 0.264 95 G C -0.488 174.351 174.900 -0.101 0.000 1.460 95 G CA -0.613 44.411 45.100 -0.127 0.000 1.060 95 G HN 0.424 nan 8.290 nan 0.000 0.543 96 F N -0.519 119.485 119.950 0.090 0.000 2.496 96 F HA 0.416 4.944 4.527 0.001 0.000 0.344 96 F C 1.538 177.418 175.800 0.133 0.000 1.155 96 F CA 0.745 58.818 58.000 0.120 0.000 1.302 96 F CB 1.152 40.269 39.000 0.196 0.000 1.159 96 F HN 0.334 nan 8.300 nan 0.000 0.595 97 G N 0.209 109.211 108.800 0.336 0.000 3.192 97 G HA2 0.108 4.068 3.960 0.001 0.000 0.239 97 G HA3 0.108 4.068 3.960 0.001 0.000 0.239 97 G C -0.457 174.651 174.900 0.348 0.000 1.084 97 G CA -0.296 44.971 45.100 0.279 0.000 0.784 97 G HN 0.584 nan 8.290 nan 0.000 0.540 98 D N 0.197 120.749 120.400 0.253 0.000 2.382 98 D HA 0.377 5.017 4.640 0.001 0.000 0.240 98 D C -0.394 175.968 176.300 0.104 0.000 1.146 98 D CA -0.123 54.002 54.000 0.209 0.000 0.897 98 D CB 2.046 42.856 40.800 0.017 0.000 1.197 98 D HN 0.029 nan 8.370 nan 0.000 0.432 99 L N 2.416 123.563 121.223 -0.126 0.000 2.296 99 L HA 0.501 4.841 4.340 0.001 0.000 0.286 99 L C -0.924 175.915 176.870 -0.052 0.000 1.023 99 L CA -0.439 54.170 54.840 -0.384 0.000 0.812 99 L CB 0.792 42.058 42.059 -1.322 0.000 1.223 99 L HN 0.422 nan 8.230 nan 0.000 0.421 100 I N 1.157 121.763 120.570 0.060 0.000 2.740 100 I HA 0.475 4.645 4.170 0.001 0.000 0.303 100 I C -1.252 174.897 176.117 0.053 0.000 1.044 100 I CA -1.039 60.325 61.300 0.106 0.000 1.064 100 I CB 1.700 39.651 38.000 -0.082 0.000 1.249 100 I HN 0.578 nan 8.210 nan 0.000 0.433 101 Y N 2.589 122.686 120.300 -0.340 0.000 2.319 101 Y HA 0.220 4.771 4.550 0.001 0.000 0.328 101 Y C 0.317 176.029 175.900 -0.313 0.000 1.133 101 Y CA -0.115 57.498 58.100 -0.811 0.000 1.265 101 Y CB 1.004 38.851 38.460 -1.022 0.000 1.218 101 Y HN 0.687 nan 8.280 nan 0.000 0.508 102 D N 5.574 125.424 120.400 -0.916 0.000 2.845 102 D HA 0.142 4.782 4.640 0.001 0.000 0.235 102 D C -0.982 175.090 176.300 -0.381 0.000 1.158 102 D CA 0.290 53.993 54.000 -0.494 0.000 0.990 102 D CB -0.668 39.865 40.800 -0.445 0.000 1.094 102 D HN 0.540 nan 8.370 nan 0.000 0.486 103 K N 1.055 121.351 120.400 -0.174 0.000 2.580 103 K HA 0.196 4.516 4.320 0.001 0.000 0.258 103 K C -1.019 175.191 176.600 -0.651 0.000 0.936 103 K CA -0.792 55.282 56.287 -0.354 0.000 0.852 103 K CB 1.085 33.347 32.500 -0.397 0.000 1.329 103 K HN -0.119 nan 8.250 nan 0.000 0.430 104 K N 2.655 122.588 120.400 -0.779 0.000 2.144 104 K HA 0.414 4.734 4.320 0.001 0.000 0.270 104 K C -0.844 175.231 176.600 -0.874 0.000 1.005 104 K CA -0.304 55.465 56.287 -0.862 0.000 0.932 104 K CB 0.562 32.640 32.500 -0.704 0.000 1.021 104 K HN 0.239 nan 8.250 nan 0.000 0.462 105 F N 0.716 120.547 119.950 -0.198 0.000 2.603 105 F HA 0.311 4.839 4.527 0.001 0.000 0.317 105 F C 0.826 176.684 175.800 0.096 0.000 1.066 105 F CA -0.827 57.128 58.000 -0.075 0.000 0.941 105 F CB 1.687 40.509 39.000 -0.296 0.000 1.291 105 F HN 0.406 nan 8.300 nan 0.000 0.472 106 K N 0.286 120.956 120.400 0.450 0.000 2.524 106 K HA 0.334 4.654 4.320 0.001 0.000 0.210 106 K C -0.646 176.175 176.600 0.369 0.000 1.340 106 K CA 0.417 56.907 56.287 0.338 0.000 0.880 106 K CB 0.303 32.894 32.500 0.151 0.000 1.616 106 K HN 0.455 nan 8.250 nan 0.000 0.457 107 N N 0.932 119.815 118.700 0.305 0.000 2.408 107 N HA 0.377 5.118 4.740 0.001 0.000 0.280 107 N C -1.132 174.521 175.510 0.239 0.000 1.002 107 N CA -0.263 52.881 53.050 0.158 0.000 0.907 107 N CB 1.281 39.869 38.487 0.168 0.000 1.161 107 N HN 0.219 nan 8.380 nan 0.000 0.488 108 F N -1.682 118.318 119.950 0.084 0.000 2.770 108 F HA 0.526 5.053 4.527 0.001 0.000 0.313 108 F C -1.623 174.166 175.800 -0.019 0.000 1.154 108 F CA -1.182 56.811 58.000 -0.012 0.000 0.923 108 F CB 0.753 39.704 39.000 -0.082 0.000 1.301 108 F HN -0.024 nan 8.300 nan 0.000 0.449 109 V N 2.588 122.599 119.914 0.162 0.000 2.378 109 V HA 0.468 4.588 4.120 0.001 0.000 0.288 109 V C -1.182 175.148 176.094 0.393 0.000 1.016 109 V CA -0.485 61.916 62.300 0.169 0.000 0.840 109 V CB 1.199 33.005 31.823 -0.029 0.000 0.994 109 V HN 0.718 nan 8.190 nan 0.000 0.431 110 F N 4.458 124.595 119.950 0.313 0.000 2.458 110 F HA 0.697 5.224 4.527 0.001 0.000 0.336 110 F C 0.007 175.894 175.800 0.146 0.000 1.114 110 F CA -0.395 57.719 58.000 0.189 0.000 0.987 110 F CB 1.433 40.495 39.000 0.104 0.000 1.130 110 F HN 0.531 nan 8.300 nan 0.000 0.458 111 E N 6.737 126.577 120.200 -0.601 0.000 2.266 111 E HA 0.617 4.968 4.350 0.001 0.000 0.268 111 E C -1.504 174.621 176.600 -0.793 0.000 0.879 111 E CA -0.966 55.073 56.400 -0.602 0.000 0.762 111 E CB 3.213 32.687 29.700 -0.377 0.000 1.199 111 E HN 0.731 nan 8.360 nan 0.000 0.422 112 I N 0.979 121.247 120.570 -0.502 0.000 2.775 112 I HA 0.261 4.432 4.170 0.001 0.000 0.295 112 I C -1.541 174.629 176.117 0.088 0.000 1.287 112 I CA -0.367 60.813 61.300 -0.200 0.000 1.029 112 I CB 2.009 39.911 38.000 -0.164 0.000 1.282 112 I HN 0.493 nan 8.210 nan 0.000 0.426 113 E N 6.976 127.293 120.200 0.196 0.000 2.191 113 E HA 0.484 4.834 4.350 0.001 0.000 0.274 113 E C -1.770 175.188 176.600 0.597 0.000 0.948 113 E CA -0.654 55.911 56.400 0.275 0.000 0.802 113 E CB 1.699 31.451 29.700 0.087 0.000 1.137 113 E HN 0.488 nan 8.360 nan 0.000 0.397 114 W N 1.592 123.137 121.300 0.408 0.000 3.167 114 W HA 0.629 5.290 4.660 0.001 0.000 0.324 114 W C -1.466 174.975 176.519 -0.130 0.000 1.230 114 W CA -0.994 56.445 57.345 0.156 0.000 1.184 114 W CB 0.883 30.336 29.460 -0.013 0.000 1.414 114 W HN 0.389 nan 8.180 nan 0.000 0.551 115 K N 2.414 122.566 120.400 -0.412 0.000 2.427 115 K HA 0.665 4.986 4.320 0.001 0.000 0.252 115 K C -2.021 174.422 176.600 -0.261 0.000 0.931 115 K CA -0.743 55.113 56.287 -0.719 0.000 0.793 115 K CB 2.892 34.413 32.500 -1.632 0.000 1.211 115 K HN 0.663 nan 8.250 nan 0.000 0.426 116 I N 3.324 123.851 120.570 -0.072 0.000 2.433 116 I HA 0.257 4.427 4.170 0.001 0.000 0.292 116 I C -0.711 175.427 176.117 0.034 0.000 1.001 116 I CA -0.687 60.647 61.300 0.057 0.000 1.119 116 I CB 1.388 39.544 38.000 0.260 0.000 1.289 116 I HN 0.716 nan 8.210 nan 0.000 0.438 117 D N 6.326 126.726 120.400 0.000 0.000 2.360 117 D HA 0.074 4.714 4.640 0.001 0.000 0.242 117 D C -0.165 176.068 176.300 -0.112 0.000 1.184 117 D CA -0.152 53.842 54.000 -0.010 0.000 0.930 117 D CB 0.643 41.423 40.800 -0.032 0.000 1.161 117 D HN 0.377 nan 8.370 nan 0.000 0.447 118 K N 0.237 120.412 120.400 -0.376 0.000 2.491 118 K HA 0.117 4.438 4.320 0.001 0.000 0.279 118 K C 0.201 176.610 176.600 -0.318 0.000 1.026 118 K CA 0.507 56.341 56.287 -0.755 0.000 1.070 118 K CB 0.047 31.954 32.500 -0.988 0.000 0.887 118 K HN 0.512 nan 8.250 nan 0.000 0.481 119 A N 2.303 124.988 122.820 -0.225 0.000 2.847 119 A HA -0.160 4.161 4.320 0.001 0.000 0.263 119 A C 0.574 178.146 177.584 -0.020 0.000 1.391 119 A CA 0.998 52.982 52.037 -0.088 0.000 0.866 119 A CB -2.292 16.657 19.000 -0.085 0.000 1.057 119 A HN 0.952 nan 8.150 nan 0.000 0.673 120 G N -0.571 108.227 108.800 -0.004 0.000 2.599 120 G HA2 0.562 4.522 3.960 0.001 0.000 0.264 120 G HA3 0.562 4.522 3.960 0.001 0.000 0.264 120 G C -0.287 174.647 174.900 0.057 0.000 1.200 120 G CA 0.102 45.230 45.100 0.046 0.000 0.896 120 G HN 1.908 nan 8.290 nan 0.000 0.536 121 N N -2.169 116.565 118.700 0.057 0.000 2.504 121 N HA 0.579 5.319 4.740 0.001 0.000 0.268 121 N C -0.774 174.735 175.510 -0.001 0.000 1.184 121 N CA -0.444 52.624 53.050 0.030 0.000 0.875 121 N CB 2.203 40.718 38.487 0.047 0.000 1.630 121 N HN 0.667 nan 8.380 nan 0.000 0.486 122 S N 0.332 116.017 115.700 -0.026 0.000 2.815 122 S HA 0.920 5.391 4.470 0.001 0.000 0.296 122 S C -1.636 172.934 174.600 -0.050 0.000 1.224 122 S CA -0.168 58.031 58.200 -0.002 0.000 0.938 122 S CB 0.840 64.107 63.200 0.112 0.000 1.285 122 S HN 1.399 nan 8.310 nan 0.000 0.549 123 G N 0.460 109.228 108.800 -0.053 0.000 2.596 123 G HA2 0.552 4.512 3.960 0.001 0.000 0.296 123 G HA3 0.552 4.512 3.960 0.001 0.000 0.296 123 G C -2.153 172.548 174.900 -0.331 0.000 1.513 123 G CA -0.592 44.380 45.100 -0.213 0.000 0.851 123 G HN 0.672 nan 8.290 nan 0.000 0.548 124 I N 0.864 121.239 120.570 -0.325 0.000 2.406 124 I HA 0.491 4.662 4.170 0.001 0.000 0.290 124 I C -0.820 175.119 176.117 -0.298 0.000 0.999 124 I CA -0.678 60.485 61.300 -0.228 0.000 1.124 124 I CB 1.625 39.621 38.000 -0.008 0.000 1.289 124 I HN 0.272 nan 8.210 nan 0.000 0.441 125 F N 5.357 125.403 119.950 0.160 0.000 2.425 125 F HA 0.357 4.885 4.527 0.001 0.000 0.331 125 F C 0.407 176.308 175.800 0.169 0.000 1.085 125 F CA -0.473 57.592 58.000 0.108 0.000 1.028 125 F CB 0.879 39.892 39.000 0.023 0.000 1.177 125 F HN 0.440 nan 8.300 nan 0.000 0.487 126 Y N -2.301 118.178 120.300 0.299 0.000 2.729 126 Y HA 0.247 4.798 4.550 0.001 0.000 0.266 126 Y C 0.643 176.708 175.900 0.275 0.000 1.064 126 Y CA -0.026 58.197 58.100 0.207 0.000 1.251 126 Y CB -0.206 38.406 38.460 0.254 0.000 1.379 126 Y HN 0.470 nan 8.280 nan 0.000 0.569 127 T N -1.489 113.146 114.554 0.134 0.000 3.337 127 T HA 0.700 5.051 4.350 0.001 0.000 0.299 127 T C 0.437 175.159 174.700 0.037 0.000 0.998 127 T CA 0.094 62.252 62.100 0.096 0.000 0.948 127 T CB -0.352 68.500 68.868 -0.027 0.000 1.170 127 T HN 0.448 nan 8.240 nan 0.000 0.508 128 A N 1.919 124.797 122.820 0.097 0.000 2.462 128 A HA 0.579 4.900 4.320 0.001 0.000 0.243 128 A C 0.218 177.895 177.584 0.154 0.000 1.076 128 A CA -0.305 51.781 52.037 0.083 0.000 0.773 128 A CB 0.304 19.348 19.000 0.073 0.000 1.010 128 A HN 0.478 nan 8.150 nan 0.000 0.493 129 Q N 1.263 121.132 119.800 0.115 0.000 2.256 129 Q HA 0.273 4.614 4.340 0.001 0.000 0.257 129 Q C -0.727 175.393 176.000 0.200 0.000 0.936 129 Q CA -0.225 55.660 55.803 0.136 0.000 0.903 129 Q CB 1.523 30.287 28.738 0.042 0.000 1.263 129 Q HN 0.766 nan 8.270 nan 0.000 0.440 130 E N 2.584 122.867 120.200 0.139 0.000 2.070 130 E HA 0.279 4.630 4.350 0.001 0.000 0.282 130 E C -0.443 176.090 176.600 -0.112 0.000 1.104 130 E CA 0.004 56.330 56.400 -0.125 0.000 0.876 130 E CB 0.419 29.970 29.700 -0.247 0.000 1.055 130 E HN 0.376 nan 8.360 nan 0.000 0.401 131 I N 2.301 122.822 120.570 -0.081 0.000 2.411 131 I HA 0.054 4.224 4.170 0.001 0.000 0.284 131 I C 0.155 176.252 176.117 -0.033 0.000 1.012 131 I CA -0.632 60.648 61.300 -0.035 0.000 1.119 131 I CB 1.856 39.862 38.000 0.011 0.000 1.261 131 I HN 0.179 nan 8.210 nan 0.000 0.448 132 E N 3.560 123.734 120.200 -0.044 0.000 2.415 132 E HA 0.273 4.623 4.350 0.001 0.000 0.263 132 E C 1.057 177.701 176.600 0.073 0.000 0.995 132 E CA 0.981 57.381 56.400 0.000 0.000 0.915 132 E CB 1.064 30.744 29.700 -0.032 0.000 0.951 132 E HN 1.039 nan 8.360 nan 0.000 0.449 133 G N 2.806 111.720 108.800 0.190 0.000 2.199 133 G HA2 -0.271 3.690 3.960 0.001 0.000 0.254 133 G HA3 -0.271 3.690 3.960 0.001 0.000 0.254 133 G C 0.501 175.536 174.900 0.225 0.000 0.982 133 G CA 0.343 45.546 45.100 0.172 0.000 0.632 133 G HN 0.705 nan 8.290 nan 0.000 0.529 134 T N 2.761 117.403 114.554 0.148 0.000 2.807 134 T HA 0.588 4.939 4.350 0.001 0.000 0.279 134 T C -2.538 171.797 174.700 -0.609 0.000 0.993 134 T CA -0.986 60.977 62.100 -0.229 0.000 0.970 134 T CB 2.708 71.470 68.868 -0.177 0.000 0.950 134 T HN 0.025 nan 8.240 nan 0.000 0.441 135 P HA 0.191 nan 4.420 nan 0.000 0.268 135 P C 1.090 177.608 177.300 -1.304 0.000 1.208 135 P CA -0.316 61.871 63.100 -1.523 0.000 0.777 135 P CB 0.623 31.325 31.700 -1.664 0.000 0.875 136 I N 2.476 122.093 120.570 -1.588 0.000 2.264 136 I HA -0.303 3.868 4.170 0.001 0.000 0.248 136 I C 1.449 177.007 176.117 -0.932 0.000 1.111 136 I CA 1.599 62.038 61.300 -1.436 0.000 1.382 136 I CB -0.122 36.878 38.000 -1.668 0.000 1.060 136 I HN 0.419 nan 8.210 nan 0.000 0.418 137 Y N -1.951 117.913 120.300 -0.728 0.000 2.578 137 Y HA -0.026 4.524 4.550 0.001 0.000 0.297 137 Y C 1.564 177.439 175.900 -0.042 0.000 1.176 137 Y CA -0.018 57.886 58.100 -0.326 0.000 1.315 137 Y CB -1.293 37.174 38.460 0.012 0.000 1.031 137 Y HN 0.098 nan 8.280 nan 0.000 0.524 138 Y N 1.277 121.321 120.300 -0.427 0.000 2.516 138 Y HA 0.001 4.551 4.550 0.001 0.000 0.291 138 Y C 1.837 177.599 175.900 -0.229 0.000 1.131 138 Y CA 0.235 58.179 58.100 -0.260 0.000 1.281 138 Y CB -0.227 38.098 38.460 -0.226 0.000 1.013 138 Y HN 0.400 nan 8.280 nan 0.000 0.554 139 S N -2.705 112.949 115.700 -0.076 0.000 2.846 139 S HA 0.414 4.885 4.470 0.001 0.000 0.249 139 S C 0.192 174.750 174.600 -0.069 0.000 1.028 139 S CA -0.144 58.016 58.200 -0.066 0.000 1.043 139 S CB 0.334 63.509 63.200 -0.042 0.000 0.990 139 S HN 0.041 nan 8.310 nan 0.000 0.564 140 S N 2.215 117.884 115.700 -0.052 0.000 2.533 140 S HA 0.640 5.111 4.470 0.001 0.000 0.271 140 S C -3.194 171.465 174.600 0.098 0.000 1.143 140 S CA -1.112 57.093 58.200 0.009 0.000 0.891 140 S CB 1.427 64.663 63.200 0.060 0.000 1.105 140 S HN 0.125 nan 8.310 nan 0.000 0.468 141 P HA 0.195 nan 4.420 nan 0.000 0.269 141 P C -1.006 176.416 177.300 0.204 0.000 1.215 141 P CA -0.019 63.232 63.100 0.251 0.000 0.780 141 P CB 0.336 32.292 31.700 0.426 0.000 0.898 142 E N 1.669 122.067 120.200 0.330 0.000 2.133 142 E HA 0.150 4.501 4.350 0.001 0.000 0.274 142 E C -1.263 175.554 176.600 0.362 0.000 0.930 142 E CA -0.868 55.650 56.400 0.196 0.000 0.770 142 E CB 0.511 30.288 29.700 0.127 0.000 1.104 142 E HN 0.325 nan 8.360 nan 0.000 0.403 143 Y N 4.429 124.869 120.300 0.233 0.000 2.539 143 Y HA 0.099 4.650 4.550 0.001 0.000 0.352 143 Y C 0.024 175.941 175.900 0.029 0.000 1.004 143 Y CA -0.327 57.888 58.100 0.191 0.000 1.278 143 Y CB 0.441 38.913 38.460 0.020 0.000 1.136 143 Y HN 0.533 nan 8.280 nan 0.000 0.528 144 Q N 5.121 125.011 119.800 0.149 0.000 2.332 144 Q HA 0.399 4.740 4.340 0.001 0.000 0.263 144 Q C -1.760 174.248 176.000 0.014 0.000 0.979 144 Q CA 0.129 55.993 55.803 0.103 0.000 0.885 144 Q CB 0.469 29.314 28.738 0.179 0.000 1.218 144 Q HN 0.805 nan 8.270 nan 0.000 0.405 145 L N 4.969 126.142 121.223 -0.082 0.000 2.356 145 L HA 0.686 5.027 4.340 0.001 0.000 0.277 145 L C -1.153 175.656 176.870 -0.102 0.000 0.996 145 L CA -1.042 53.624 54.840 -0.290 0.000 0.822 145 L CB 1.483 43.197 42.059 -0.575 0.000 1.256 145 L HN 0.614 nan 8.230 nan 0.000 0.413 146 L N 2.364 123.586 121.223 -0.002 0.000 2.556 146 L HA 0.424 4.764 4.340 0.001 0.000 0.257 146 L C -1.185 175.782 176.870 0.161 0.000 0.955 146 L CA -0.266 54.623 54.840 0.082 0.000 0.850 146 L CB 2.324 44.436 42.059 0.088 0.000 1.398 146 L HN 0.448 nan 8.230 nan 0.000 0.412 147 D N 2.121 122.602 120.400 0.136 0.000 2.402 147 D HA 0.142 4.783 4.640 0.001 0.000 0.235 147 D C 0.577 176.945 176.300 0.114 0.000 1.226 147 D CA 0.185 54.272 54.000 0.145 0.000 0.918 147 D CB 0.585 41.435 40.800 0.084 0.000 1.043 147 D HN 0.472 nan 8.370 nan 0.000 0.506 148 N N 2.983 121.759 118.700 0.128 0.000 2.205 148 N HA -0.158 4.583 4.740 0.001 0.000 0.186 148 N C 1.087 176.643 175.510 0.077 0.000 1.015 148 N CA 0.865 53.972 53.050 0.095 0.000 0.862 148 N CB 0.095 38.639 38.487 0.094 0.000 0.986 148 N HN 0.640 nan 8.380 nan 0.000 0.429 149 E N -0.211 120.044 120.200 0.092 0.000 2.208 149 E HA 0.031 4.381 4.350 0.001 0.000 0.193 149 E C 0.101 176.734 176.600 0.055 0.000 0.988 149 E CA 0.555 57.003 56.400 0.081 0.000 0.828 149 E CB 0.171 29.942 29.700 0.118 0.000 0.763 149 E HN 0.376 nan 8.360 nan 0.000 0.478 153 D N 1.184 121.608 120.400 0.039 0.000 2.264 153 D HA 0.057 4.697 4.640 0.001 0.000 0.208 153 D C 1.867 178.189 176.300 0.037 0.000 0.966 153 D CA 1.389 55.419 54.000 0.051 0.000 0.864 153 D CB 0.004 40.863 40.800 0.099 0.000 0.933 153 D HN 0.353 nan 8.370 nan 0.000 0.499 154 A N -0.050 122.793 122.820 0.039 0.000 1.927 154 A HA -0.125 4.196 4.320 0.001 0.000 0.220 154 A C 2.405 179.992 177.584 0.005 0.000 1.185 154 A CA 2.386 54.440 52.037 0.029 0.000 0.639 154 A CB -1.601 17.423 19.000 0.039 0.000 0.820 154 A HN 0.543 nan 8.150 nan 0.000 0.451 155 W N -1.551 119.750 121.300 0.002 0.000 3.220 155 W HA 0.534 5.195 4.660 0.001 0.000 0.328 155 W C 1.804 178.311 176.519 -0.020 0.000 1.205 155 W CA 1.098 58.438 57.345 -0.009 0.000 1.773 155 W CB -0.682 28.777 29.460 -0.002 0.000 1.086 155 W HN 0.683 nan 8.180 nan 0.000 0.622 156 E N 1.212 121.400 120.200 -0.021 0.000 2.489 156 E HA 0.394 4.745 4.350 0.001 0.000 0.193 156 E C 1.360 177.921 176.600 -0.064 0.000 1.057 156 E CA 0.525 56.907 56.400 -0.030 0.000 0.866 156 E CB -0.527 29.166 29.700 -0.011 0.000 0.916 156 E HN 0.652 nan 8.360 nan 0.000 0.500 157 G N -0.952 107.795 108.800 -0.089 0.000 2.535 157 G HA2 0.317 4.277 3.960 0.001 0.000 0.282 157 G HA3 0.317 4.277 3.960 0.001 0.000 0.282 157 G C 0.154 174.998 174.900 -0.095 0.000 1.350 157 G CA 0.238 45.259 45.100 -0.131 0.000 1.039 157 G HN 0.528 nan 8.290 nan 0.000 0.509 158 C N 0.444 119.683 119.300 -0.102 0.000 2.239 158 C HA 0.489 4.949 4.460 0.001 0.000 0.325 158 C C 0.486 175.433 174.990 -0.072 0.000 1.231 158 C CA -0.168 58.803 59.018 -0.079 0.000 1.652 158 C CB -1.039 26.653 27.740 -0.081 0.000 2.284 158 C HN 0.932 nan 8.230 nan 0.000 0.499 159 D N 3.644 124.011 120.400 -0.056 0.000 2.723 159 D HA -0.135 4.505 4.640 0.001 0.000 0.236 159 D C 1.020 177.295 176.300 -0.043 0.000 1.138 159 D CA 2.317 56.291 54.000 -0.045 0.000 0.676 159 D CB -1.174 39.598 40.800 -0.047 0.000 1.069 159 D HN 1.703 nan 8.370 nan 0.000 0.430 160 G N 0.512 109.285 108.800 -0.045 0.000 2.157 160 G HA2 -0.395 3.566 3.960 0.001 0.000 0.248 160 G HA3 -0.395 3.566 3.960 0.001 0.000 0.248 160 G C 0.767 175.634 174.900 -0.055 0.000 0.979 160 G CA 0.718 45.796 45.100 -0.037 0.000 0.650 160 G HN 0.827 nan 8.290 nan 0.000 0.529 161 N N 0.278 118.926 118.700 -0.087 0.000 2.571 161 N HA 0.043 4.784 4.740 0.001 0.000 0.189 161 N C 1.428 176.825 175.510 -0.188 0.000 1.154 161 N CA 0.793 53.775 53.050 -0.115 0.000 0.907 161 N CB -0.252 38.161 38.487 -0.124 0.000 0.977 161 N HN 0.595 nan 8.380 nan 0.000 0.449 162 R N -0.618 119.774 120.500 -0.180 0.000 2.577 162 R HA 0.227 4.567 4.340 0.001 0.000 0.344 162 R C -0.096 176.200 176.300 -0.007 0.000 1.037 162 R CA -0.320 55.671 56.100 -0.182 0.000 1.102 162 R CB 0.548 30.678 30.300 -0.283 0.000 1.313 162 R HN 0.336 nan 8.270 nan 0.000 0.561 163 Q N 0.794 120.593 119.800 -0.001 0.000 2.382 163 Q HA 0.364 4.704 4.340 0.001 0.000 0.229 163 Q C -0.039 175.992 176.000 0.051 0.000 1.006 163 Q CA -0.376 55.449 55.803 0.037 0.000 0.916 163 Q CB 0.875 29.631 28.738 0.030 0.000 1.235 163 Q HN 0.192 nan 8.270 nan 0.000 0.512 164 A N 0.421 123.292 122.820 0.085 0.000 2.566 164 A HA 0.341 4.661 4.320 0.001 0.000 0.245 164 A C 1.125 178.731 177.584 0.038 0.000 1.056 164 A CA 0.877 52.975 52.037 0.102 0.000 0.757 164 A CB -0.859 18.291 19.000 0.251 0.000 0.979 164 A HN 0.958 nan 8.150 nan 0.000 0.508 165 G N 1.004 109.713 108.800 -0.152 0.000 2.225 165 G HA2 0.121 4.081 3.960 0.001 0.000 0.254 165 G HA3 0.121 4.081 3.960 0.001 0.000 0.254 165 G C 0.726 175.467 174.900 -0.264 0.000 0.988 165 G CA 0.560 45.362 45.100 -0.498 0.000 0.625 165 G HN 2.245 nan 8.290 nan 0.000 0.527 166 A N -0.105 122.669 122.820 -0.075 0.000 2.448 166 A HA 0.567 4.888 4.320 0.001 0.000 0.239 166 A C 0.844 178.515 177.584 0.145 0.000 1.080 166 A CA 0.629 52.679 52.037 0.020 0.000 0.779 166 A CB 0.579 19.584 19.000 0.009 0.000 1.026 166 A HN 1.187 nan 8.150 nan 0.000 0.499 167 V N 2.699 122.695 119.914 0.136 0.000 2.387 167 V HA 0.022 4.142 4.120 0.001 0.000 0.260 167 V C 0.124 176.342 176.094 0.207 0.000 1.054 167 V CA 0.045 62.486 62.300 0.235 0.000 0.967 167 V CB -0.578 31.285 31.823 0.066 0.000 1.036 167 V HN 0.695 nan 8.190 nan 0.000 0.481 168 Y N 5.866 126.274 120.300 0.179 0.000 2.805 168 Y HA 0.116 4.667 4.550 0.001 0.000 0.331 168 Y C 0.741 176.743 175.900 0.170 0.000 1.241 168 Y CA 1.470 59.660 58.100 0.150 0.000 1.546 168 Y CB -0.206 38.356 38.460 0.169 0.000 1.248 168 Y HN 0.949 nan 8.280 nan 0.000 0.559 174 D N 1.795 122.206 120.400 0.017 0.000 2.591 174 D HA 0.323 4.963 4.640 0.001 0.000 0.222 174 D C -2.538 173.776 176.300 0.022 0.000 1.360 174 D CA -0.799 53.212 54.000 0.018 0.000 0.967 174 D CB 2.483 43.289 40.800 0.009 0.000 1.456 174 D HN 0.144 nan 8.370 nan 0.000 0.588 175 P HA 0.223 nan 4.420 nan 0.000 0.275 175 P C -0.616 176.715 177.300 0.051 0.000 1.270 175 P CA -0.359 62.764 63.100 0.039 0.000 0.791 175 P CB 0.714 32.440 31.700 0.043 0.000 1.089 176 Q N 0.543 120.375 119.800 0.053 0.000 2.571 176 Q HA 0.332 4.673 4.340 0.001 0.000 0.243 176 Q C -2.174 173.871 176.000 0.075 0.000 1.055 176 Q CA -1.697 54.147 55.803 0.068 0.000 0.815 176 Q CB 0.211 28.983 28.738 0.057 0.000 1.151 176 Q HN 0.171 nan 8.270 nan 0.000 0.519 177 P HA 0.110 nan 4.420 nan 0.000 0.258 177 P C -0.196 177.155 177.300 0.084 0.000 1.416 177 P CA -0.259 62.891 63.100 0.083 0.000 0.927 177 P CB 0.339 32.096 31.700 0.094 0.000 1.444 178 V N 1.043 121.023 119.914 0.111 0.000 2.763 178 V HA -0.004 4.116 4.120 0.001 0.000 0.306 178 V C 0.593 176.709 176.094 0.036 0.000 1.059 178 V CA 0.031 62.397 62.300 0.110 0.000 1.138 178 V CB 0.200 32.144 31.823 0.203 0.000 0.940 178 V HN 0.097 nan 8.190 nan 0.000 0.489 179 K N 6.276 126.655 120.400 -0.037 0.000 2.126 179 K HA 0.411 4.731 4.320 0.001 0.000 0.257 179 K C -2.368 174.199 176.600 -0.055 0.000 1.007 179 K CA -1.369 54.878 56.287 -0.066 0.000 0.928 179 K CB 0.301 32.727 32.500 -0.123 0.000 1.013 179 K HN 0.523 nan 8.250 nan 0.000 0.473 180 P HA -0.091 nan 4.420 nan 0.000 0.269 180 P C -0.950 176.273 177.300 -0.129 0.000 1.217 180 P CA -0.015 63.025 63.100 -0.099 0.000 0.783 180 P CB 0.086 31.670 31.700 -0.193 0.000 0.898 181 Y N -0.379 119.900 120.300 -0.035 0.000 2.788 181 Y HA 0.285 4.836 4.550 0.001 0.000 0.341 181 Y C 1.506 177.348 175.900 -0.097 0.000 1.258 181 Y CA 0.011 58.079 58.100 -0.053 0.000 1.503 181 Y CB -0.781 37.668 38.460 -0.019 0.000 1.325 181 Y HN 0.799 nan 8.280 nan 0.000 0.614 182 G N 1.671 110.471 108.800 0.000 0.000 2.176 182 G HA2 -0.274 3.687 3.960 0.001 0.000 0.253 182 G HA3 -0.274 3.687 3.960 0.001 0.000 0.253 182 G C -0.286 174.465 174.900 -0.247 0.000 0.979 182 G CA 0.020 45.045 45.100 -0.124 0.000 0.641 182 G HN 0.814 nan 8.290 nan 0.000 0.530 183 N N -0.679 117.851 118.700 -0.282 0.000 2.335 183 N HA 0.499 5.239 4.740 0.001 0.000 0.304 183 N C -0.743 174.534 175.510 -0.388 0.000 1.135 183 N CA -0.528 52.364 53.050 -0.264 0.000 0.817 183 N CB 0.965 39.347 38.487 -0.175 0.000 1.294 183 N HN 0.212 nan 8.380 nan 0.000 0.497 184 W N 1.191 122.377 121.300 -0.190 0.000 2.345 184 W HA 0.267 4.928 4.660 0.001 0.000 0.308 184 W C 0.602 176.911 176.519 -0.350 0.000 1.273 184 W CA -0.430 56.766 57.345 -0.249 0.000 1.243 184 W CB 0.359 29.726 29.460 -0.155 0.000 1.260 184 W HN 0.153 nan 8.180 nan 0.000 0.509 185 N N 3.350 121.804 118.700 -0.410 0.000 2.492 185 N HA 0.357 5.098 4.740 0.001 0.000 0.289 185 N C -0.791 174.534 175.510 -0.309 0.000 1.133 185 N CA -0.734 51.998 53.050 -0.531 0.000 0.961 185 N CB 1.563 39.330 38.487 -1.201 0.000 1.186 185 N HN 0.272 nan 8.380 nan 0.000 0.493 186 K N 0.709 121.044 120.400 -0.107 0.000 2.307 186 K HA 0.374 4.695 4.320 0.001 0.000 0.263 186 K C -0.689 175.983 176.600 0.121 0.000 0.973 186 K CA -0.434 55.852 56.287 -0.001 0.000 0.846 186 K CB 1.646 34.131 32.500 -0.025 0.000 1.100 186 K HN 0.312 nan 8.250 nan 0.000 0.438 187 T N 2.522 117.176 114.554 0.166 0.000 2.823 187 T HA 0.371 4.721 4.350 0.001 0.000 0.279 187 T C -0.839 173.859 174.700 -0.002 0.000 0.998 187 T CA -0.669 61.527 62.100 0.160 0.000 0.994 187 T CB 1.008 69.924 68.868 0.079 0.000 0.960 187 T HN 0.423 nan 8.240 nan 0.000 0.448 188 R N 3.212 123.771 120.500 0.098 0.000 2.561 188 R HA 0.666 5.007 4.340 0.001 0.000 0.297 188 R C -1.538 174.904 176.300 0.237 0.000 0.969 188 R CA -0.633 55.518 56.100 0.085 0.000 0.879 188 R CB 0.974 31.275 30.300 0.002 0.000 1.178 188 R HN 0.592 nan 8.270 nan 0.000 0.445 189 I N 4.456 125.144 120.570 0.197 0.000 2.466 189 I HA 0.330 4.500 4.170 0.001 0.000 0.289 189 I C -0.705 175.504 176.117 0.154 0.000 1.026 189 I CA -1.063 60.331 61.300 0.158 0.000 1.078 189 I CB 2.226 40.207 38.000 -0.031 0.000 1.249 189 I HN 0.249 nan 8.210 nan 0.000 0.429 190 V N 6.975 126.925 119.914 0.059 0.000 2.459 190 V HA 0.486 4.606 4.120 0.001 0.000 0.295 190 V C -0.241 175.671 176.094 -0.303 0.000 1.029 190 V CA -0.684 61.557 62.300 -0.098 0.000 0.874 190 V CB 2.219 34.072 31.823 0.049 0.000 0.985 190 V HN 0.402 nan 8.190 nan 0.000 0.438 191 V N 5.240 124.791 119.914 -0.606 0.000 2.483 191 V HA 0.500 4.621 4.120 0.001 0.000 0.297 191 V C -1.341 174.618 176.094 -0.225 0.000 1.027 191 V CA -0.664 61.362 62.300 -0.458 0.000 0.855 191 V CB 1.592 33.094 31.823 -0.535 0.000 0.995 191 V HN 0.787 nan 8.190 nan 0.000 0.424 192 Y N 5.046 125.205 120.300 -0.234 0.000 2.307 192 Y HA 0.409 4.959 4.550 0.001 0.000 0.323 192 Y C 0.359 176.198 175.900 -0.102 0.000 1.100 192 Y CA -1.195 56.815 58.100 -0.149 0.000 1.140 192 Y CB 1.251 39.634 38.460 -0.128 0.000 1.159 192 Y HN 0.766 nan 8.280 nan 0.000 0.436 193 N N 5.714 124.162 118.700 -0.419 0.000 2.705 193 N HA -0.280 4.461 4.740 0.001 0.000 0.255 193 N C 0.251 175.650 175.510 -0.185 0.000 1.008 193 N CA 1.667 54.503 53.050 -0.357 0.000 0.742 193 N CB -0.869 37.291 38.487 -0.545 0.000 0.906 193 N HN 1.015 nan 8.380 nan 0.000 0.541 194 Q N -3.754 115.993 119.800 -0.089 0.000 2.282 194 Q HA -0.297 4.044 4.340 0.001 0.000 0.182 194 Q C 0.268 176.169 176.000 -0.165 0.000 0.609 194 Q CA 1.780 57.581 55.803 -0.004 0.000 1.397 194 Q CB -0.612 28.144 28.738 0.029 0.000 1.458 194 Q HN 0.624 nan 8.270 nan 0.000 0.852 195 R N 0.865 121.245 120.500 -0.201 0.000 2.438 195 R HA 0.421 4.761 4.340 0.001 0.000 0.287 195 R C -0.828 175.224 176.300 -0.413 0.000 1.077 195 R CA -0.018 55.912 56.100 -0.284 0.000 1.034 195 R CB 0.942 31.160 30.300 -0.137 0.000 0.993 195 R HN -0.054 nan 8.270 nan 0.000 0.459 196 V N 6.513 125.995 119.914 -0.720 0.000 2.540 196 V HA 0.462 4.582 4.120 0.001 0.000 0.302 196 V C -0.283 175.482 176.094 -0.548 0.000 1.035 196 V CA -0.699 61.132 62.300 -0.781 0.000 0.873 196 V CB 1.804 32.730 31.823 -1.496 0.000 0.992 196 V HN 0.668 nan 8.190 nan 0.000 0.428 197 I N 3.641 124.068 120.570 -0.238 0.000 2.498 197 I HA 0.480 4.651 4.170 0.001 0.000 0.290 197 I C -0.469 175.694 176.117 0.077 0.000 1.032 197 I CA -0.513 60.700 61.300 -0.145 0.000 1.073 197 I CB 1.835 39.738 38.000 -0.162 0.000 1.251 197 I HN 0.597 nan 8.210 nan 0.000 0.426 198 H N 5.235 124.257 119.070 -0.079 0.000 2.467 198 H HA 0.472 5.029 4.556 0.001 0.000 0.326 198 H C -1.213 174.075 175.328 -0.067 0.000 1.094 198 H CA -0.522 55.600 56.048 0.124 0.000 1.253 198 H CB 1.588 31.467 29.762 0.195 0.000 1.439 198 H HN 0.420 nan 8.280 nan 0.000 0.479 202 D N -0.524 119.940 120.400 0.108 0.000 3.090 202 D HA -0.125 4.515 4.640 0.001 0.000 0.215 202 D C -0.433 175.968 176.300 0.168 0.000 1.140 202 D CA 0.812 54.866 54.000 0.089 0.000 0.937 202 D CB -1.002 39.814 40.800 0.027 0.000 1.108 202 D HN 0.155 nan 8.370 nan 0.000 0.420 203 V N 0.778 120.832 119.914 0.233 0.000 2.540 203 V HA 0.221 4.342 4.120 0.001 0.000 0.302 203 V C 0.569 176.824 176.094 0.268 0.000 1.035 203 V CA -0.995 61.440 62.300 0.225 0.000 0.873 203 V CB 2.245 34.150 31.823 0.136 0.000 0.992 203 V HN -0.008 nan 8.190 nan 0.000 0.428 204 K N 4.013 124.524 120.400 0.185 0.000 2.412 204 K HA 0.260 4.580 4.320 0.001 0.000 0.281 204 K C 0.803 177.381 176.600 -0.038 0.000 1.027 204 K CA 0.050 56.259 56.287 -0.130 0.000 0.989 204 K CB 0.494 32.877 32.500 -0.195 0.000 0.935 204 K HN 0.792 nan 8.250 nan 0.000 0.475 205 I N 1.864 122.409 120.570 -0.042 0.000 4.323 205 I HA 0.205 4.376 4.170 0.001 0.000 0.328 205 I C -0.770 175.348 176.117 0.002 0.000 1.310 205 I CA -0.540 60.773 61.300 0.022 0.000 1.186 205 I CB 0.217 38.267 38.000 0.084 0.000 1.130 205 I HN 0.427 nan 8.210 nan 0.000 0.411 206 L N -1.115 120.090 121.223 -0.029 0.000 2.866 206 L HA 0.685 5.026 4.340 0.001 0.000 0.262 206 L C -1.128 175.716 176.870 -0.044 0.000 0.986 206 L CA -0.622 54.203 54.840 -0.026 0.000 0.925 206 L CB 1.402 43.444 42.059 -0.029 0.000 1.484 206 L HN 0.177 nan 8.230 nan 0.000 0.414 207 E N 0.728 120.938 120.200 0.016 0.000 2.343 207 E HA 0.767 5.118 4.350 0.001 0.000 0.278 207 E C -1.969 174.705 176.600 0.124 0.000 0.910 207 E CA -0.594 55.790 56.400 -0.026 0.000 0.757 207 E CB 2.359 32.013 29.700 -0.078 0.000 1.218 207 E HN 0.733 nan 8.360 nan 0.000 0.435 208 F N 0.733 120.604 119.950 -0.130 0.000 2.831 208 F HA 0.601 5.129 4.527 0.001 0.000 0.318 208 F C -1.690 173.998 175.800 -0.186 0.000 1.174 208 F CA -0.961 56.977 58.000 -0.103 0.000 0.918 208 F CB 1.307 40.286 39.000 -0.035 0.000 1.364 208 F HN 0.338 nan 8.300 nan 0.000 0.475 209 Q N 1.099 120.904 119.800 0.009 0.000 2.292 209 Q HA 0.524 4.864 4.340 0.001 0.000 0.270 209 Q C -1.709 174.261 176.000 -0.050 0.000 1.024 209 Q CA -0.477 55.239 55.803 -0.145 0.000 0.768 209 Q CB 1.151 29.876 28.738 -0.023 0.000 1.250 209 Q HN 0.526 nan 8.270 nan 0.000 0.447 210 F N 1.903 121.730 119.950 -0.205 0.000 2.539 210 F HA 0.352 4.879 4.527 0.001 0.000 0.340 210 F C 1.854 177.565 175.800 -0.148 0.000 1.185 210 F CA 1.264 59.020 58.000 -0.406 0.000 1.333 210 F CB 0.520 39.254 39.000 -0.445 0.000 1.152 210 F HN 0.802 nan 8.300 nan 0.000 0.602 211 G N 0.558 109.439 108.800 0.134 0.000 2.160 211 G HA2 -0.206 3.755 3.960 0.001 0.000 0.251 211 G HA3 -0.206 3.755 3.960 0.001 0.000 0.251 211 G C 0.026 175.025 174.900 0.165 0.000 1.008 211 G CA 0.314 45.498 45.100 0.140 0.000 0.724 211 G HN 1.044 nan 8.290 nan 0.000 0.514 212 T N -3.454 111.246 114.554 0.244 0.000 2.924 212 T HA 0.758 5.108 4.350 0.001 0.000 0.291 212 T C -1.112 173.724 174.700 0.227 0.000 1.045 212 T CA -1.112 61.110 62.100 0.203 0.000 1.015 212 T CB 2.971 71.953 68.868 0.190 0.000 1.103 212 T HN -0.112 nan 8.240 nan 0.000 0.496 213 P HA -0.042 nan 4.420 nan 0.000 0.220 213 P C 1.706 179.093 177.300 0.145 0.000 1.148 213 P CA 0.431 63.612 63.100 0.135 0.000 0.803 213 P CB -0.206 31.551 31.700 0.095 0.000 0.782 214 V N -0.116 119.897 119.914 0.165 0.000 2.295 214 V HA -0.205 3.916 4.120 0.001 0.000 0.246 214 V C 2.401 178.624 176.094 0.214 0.000 1.049 214 V CA 1.734 64.134 62.300 0.166 0.000 1.024 214 V CB -1.423 30.497 31.823 0.163 0.000 0.648 214 V HN 0.237 nan 8.190 nan 0.000 0.447 215 W N 1.389 122.754 121.300 0.109 0.000 2.335 215 W HA -0.300 4.360 4.660 0.001 0.000 0.311 215 W C 2.730 179.314 176.519 0.108 0.000 1.213 215 W CA 2.309 59.730 57.345 0.125 0.000 1.274 215 W CB -0.204 29.381 29.460 0.208 0.000 1.148 215 W HN 0.176 nan 8.180 nan 0.000 0.498 216 R N 0.813 121.365 120.500 0.087 0.000 2.091 216 R HA -0.166 4.175 4.340 0.001 0.000 0.238 216 R C 2.531 178.812 176.300 -0.031 0.000 1.136 216 R CA 2.385 58.475 56.100 -0.016 0.000 0.959 216 R CB -0.868 29.486 30.300 0.091 0.000 0.856 216 R HN 0.101 nan 8.270 nan 0.000 0.437 217 A N 0.731 123.562 122.820 0.018 0.000 1.908 217 A HA -0.142 4.179 4.320 0.001 0.000 0.218 217 A C 2.192 179.797 177.584 0.035 0.000 1.181 217 A CA 1.466 53.525 52.037 0.037 0.000 0.627 217 A CB -0.601 18.454 19.000 0.093 0.000 0.818 217 A HN 0.368 nan 8.150 nan 0.000 0.445 218 L N -0.650 120.542 121.223 -0.052 0.000 2.017 218 L HA -0.162 4.179 4.340 0.001 0.000 0.208 218 L C 2.542 179.300 176.870 -0.188 0.000 1.073 218 L CA 1.149 55.919 54.840 -0.115 0.000 0.745 218 L CB -0.619 41.312 42.059 -0.213 0.000 0.894 218 L HN 0.247 nan 8.230 nan 0.000 0.432 219 V N -0.262 119.431 119.914 -0.367 0.000 2.343 219 V HA -0.297 3.824 4.120 0.001 0.000 0.247 219 V C 2.068 178.182 176.094 0.034 0.000 1.051 219 V CA 1.877 64.043 62.300 -0.224 0.000 1.036 219 V CB -0.580 31.029 31.823 -0.357 0.000 0.654 219 V HN 0.433 nan 8.190 nan 0.000 0.451 220 D N -0.897 119.524 120.400 0.035 0.000 2.221 220 D HA -0.153 4.488 4.640 0.001 0.000 0.204 220 D C 1.860 178.044 176.300 -0.194 0.000 0.982 220 D CA 1.250 55.254 54.000 0.007 0.000 0.857 220 D CB -0.251 40.437 40.800 -0.187 0.000 0.934 220 D HN 0.536 nan 8.370 nan 0.000 0.475 221 H N -0.728 118.354 119.070 0.020 0.000 2.551 221 H HA 0.193 4.750 4.556 0.001 0.000 0.271 221 H C 0.851 176.159 175.328 -0.034 0.000 0.984 221 H CA 0.024 56.061 56.048 -0.018 0.000 1.164 221 H CB 0.363 30.097 29.762 -0.046 0.000 1.437 221 H HN 0.076 nan 8.280 nan 0.000 0.550 222 S N 0.491 116.223 115.700 0.052 0.000 2.730 222 S HA 0.152 4.623 4.470 0.001 0.000 0.284 222 S C 1.438 175.975 174.600 -0.104 0.000 1.153 222 S CA -0.841 57.350 58.200 -0.014 0.000 0.995 222 S CB 2.163 65.410 63.200 0.079 0.000 1.058 222 S HN 0.372 nan 8.310 nan 0.000 0.552 223 K N -0.462 119.759 120.400 -0.298 0.000 2.360 223 K HA -0.052 4.268 4.320 0.001 0.000 0.201 223 K C 0.587 176.929 176.600 -0.429 0.000 1.046 223 K CA 1.272 57.321 56.287 -0.397 0.000 0.945 223 K CB -0.667 31.522 32.500 -0.519 0.000 0.750 223 K HN 0.554 nan 8.250 nan 0.000 0.464 224 F N 1.775 121.728 119.950 0.004 0.000 2.797 224 F HA 0.161 4.688 4.527 0.001 0.000 0.302 224 F C 1.162 176.970 175.800 0.014 0.000 1.130 224 F CA -0.351 57.633 58.000 -0.025 0.000 1.387 224 F CB -0.033 38.964 39.000 -0.005 0.000 1.107 224 F HN -0.068 nan 8.300 nan 0.000 0.577 225 S N 1.280 117.026 115.700 0.077 0.000 2.565 225 S HA 0.095 4.566 4.470 0.001 0.000 0.276 225 S C 1.537 175.939 174.600 -0.330 0.000 1.326 225 S CA -0.698 57.456 58.200 -0.078 0.000 1.045 225 S CB 0.702 63.885 63.200 -0.029 0.000 0.918 225 S HN 0.501 nan 8.310 nan 0.000 0.505 226 K N 2.962 122.852 120.400 -0.850 0.000 2.280 226 K HA -0.089 4.231 4.320 0.001 0.000 0.202 226 K C 0.650 176.827 176.600 -0.705 0.000 1.047 226 K CA 1.647 57.447 56.287 -0.812 0.000 0.942 226 K CB -0.402 31.451 32.500 -1.077 0.000 0.739 226 K HN 0.614 nan 8.250 nan 0.000 0.457 227 F N 1.700 121.449 119.950 -0.334 0.000 2.797 227 F HA 0.179 4.707 4.527 0.001 0.000 0.302 227 F C 1.108 176.820 175.800 -0.146 0.000 1.130 227 F CA -0.414 57.458 58.000 -0.214 0.000 1.387 227 F CB -0.024 38.843 39.000 -0.222 0.000 1.107 227 F HN -0.085 nan 8.300 nan 0.000 0.577 228 S N 0.536 116.221 115.700 -0.025 0.000 2.564 228 S HA 0.158 4.629 4.470 0.001 0.000 0.278 228 S C 1.156 175.742 174.600 -0.023 0.000 1.333 228 S CA 0.069 58.256 58.200 -0.022 0.000 1.048 228 S CB 0.413 63.574 63.200 -0.064 0.000 0.900 228 S HN 0.379 nan 8.310 nan 0.000 0.505 229 T N 1.043 115.589 114.554 -0.012 0.000 3.215 229 T HA 0.279 4.629 4.350 0.001 0.000 0.271 229 T C 0.515 175.202 174.700 -0.021 0.000 1.012 229 T CA -0.393 61.699 62.100 -0.014 0.000 0.899 229 T CB 0.051 68.916 68.868 -0.004 0.000 1.089 229 T HN 0.426 nan 8.240 nan 0.000 0.552 230 S N 2.992 118.672 115.700 -0.034 0.000 2.568 230 S HA 0.218 4.689 4.470 0.001 0.000 0.282 230 S C -0.863 173.720 174.600 -0.028 0.000 1.338 230 S CA -1.103 57.073 58.200 -0.040 0.000 1.045 230 S CB 0.887 64.047 63.200 -0.067 0.000 0.873 230 S HN 0.259 nan 8.310 nan 0.000 0.516 231 P HA -0.031 nan 4.420 nan 0.000 0.229 231 P C 0.394 177.693 177.300 -0.002 0.000 1.160 231 P CA 0.718 63.813 63.100 -0.007 0.000 0.777 231 P CB -0.168 31.530 31.700 -0.004 0.000 0.814 232 E N 1.248 121.441 120.200 -0.011 0.000 2.370 232 E HA 0.070 4.421 4.350 0.001 0.000 0.194 232 E C 0.153 176.735 176.600 -0.030 0.000 1.057 232 E CA -0.679 55.719 56.400 -0.004 0.000 1.011 232 E CB -0.333 29.369 29.700 0.004 0.000 1.132 232 E HN 0.266 nan 8.360 nan 0.000 0.450 233 K N 0.657 121.034 120.400 -0.038 0.000 2.485 233 K HA 0.062 4.383 4.320 0.001 0.000 0.277 233 K C -0.142 176.442 176.600 -0.027 0.000 0.990 233 K CA -0.136 56.112 56.287 -0.066 0.000 0.994 233 K CB 0.424 32.893 32.500 -0.052 0.000 0.906 233 K HN 0.307 nan 8.250 nan 0.000 0.488 234 C N 1.400 120.657 119.300 -0.071 0.000 3.335 234 C HA 0.337 4.798 4.460 0.001 0.000 0.217 234 C C -1.330 173.594 174.990 -0.110 0.000 1.330 234 C CA -1.821 57.174 59.018 -0.038 0.000 1.470 234 C CB 0.201 27.954 27.740 0.021 0.000 1.806 234 C HN 0.743 nan 8.230 nan 0.000 0.468 235 P HA -0.127 nan 4.420 nan 0.000 0.222 235 P C 1.153 178.424 177.300 -0.048 0.000 1.147 235 P CA 1.580 64.632 63.100 -0.081 0.000 0.790 235 P CB 0.296 31.935 31.700 -0.102 0.000 0.780 236 E N -0.033 120.152 120.200 -0.025 0.000 2.472 236 E HA -0.013 4.338 4.350 0.001 0.000 0.200 236 E C 1.876 178.471 176.600 -0.008 0.000 1.046 236 E CA 0.533 56.962 56.400 0.048 0.000 0.871 236 E CB -0.266 29.544 29.700 0.184 0.000 0.806 236 E HN 0.257 nan 8.360 nan 0.000 0.533 237 A N 0.373 123.001 122.820 -0.319 0.000 2.169 237 A HA -0.113 4.207 4.320 0.001 0.000 0.212 237 A C 1.714 179.287 177.584 -0.019 0.000 1.153 237 A CA 0.225 52.065 52.037 -0.329 0.000 0.756 237 A CB -0.362 18.269 19.000 -0.616 0.000 0.813 237 A HN 0.308 nan 8.150 nan 0.000 0.471 238 Y N 1.342 121.592 120.300 -0.084 0.000 2.053 238 Y HA -0.264 4.287 4.550 0.001 0.000 0.277 238 Y C 1.926 177.811 175.900 -0.025 0.000 1.159 238 Y CA 2.196 60.264 58.100 -0.052 0.000 1.125 238 Y CB -0.223 38.178 38.460 -0.097 0.000 0.969 238 Y HN 0.410 nan 8.280 nan 0.000 0.492 239 D N 0.325 120.676 120.400 -0.081 0.000 2.144 239 D HA -0.108 4.533 4.640 0.001 0.000 0.200 239 D C 1.031 177.269 176.300 -0.104 0.000 0.978 239 D CA 0.812 54.715 54.000 -0.161 0.000 0.833 239 D CB -0.206 40.569 40.800 -0.041 0.000 0.961 239 D HN 0.258 nan 8.370 nan 0.000 0.470 243 Q N 0.633 120.451 119.800 0.030 0.000 2.320 243 Q HA 0.210 4.550 4.340 0.001 0.000 0.201 243 Q C 0.438 176.337 176.000 -0.168 0.000 0.910 243 Q CA 0.164 55.938 55.803 -0.048 0.000 0.946 243 Q CB 0.120 28.824 28.738 -0.057 0.000 1.062 243 Q HN 0.409 nan 8.270 nan 0.000 0.503 244 C N 1.056 120.222 119.300 -0.222 0.000 2.563 244 C HA 0.211 4.672 4.460 0.001 0.000 0.411 244 C C 1.835 176.153 174.990 -1.120 0.000 1.386 244 C CA 1.184 59.839 59.018 -0.604 0.000 1.703 244 C CB -0.659 26.683 27.740 -0.663 0.000 2.596 244 C HN 0.866 nan 8.230 nan 0.000 0.605 245 G N 2.823 111.076 108.800 -0.912 0.000 2.184 245 G HA2 -0.273 3.688 3.960 0.001 0.000 0.264 245 G HA3 -0.273 3.688 3.960 0.001 0.000 0.264 245 G C 0.776 175.509 174.900 -0.278 0.000 0.975 245 G CA 0.571 45.269 45.100 -0.669 0.000 0.642 245 G HN 0.816 nan 8.290 nan 0.000 0.536 246 K N 0.169 120.425 120.400 -0.240 0.000 2.444 246 K HA 0.115 4.436 4.320 0.001 0.000 0.193 246 K C 1.073 177.618 176.600 -0.091 0.000 1.024 246 K CA 1.076 57.287 56.287 -0.126 0.000 1.077 246 K CB 0.082 32.520 32.500 -0.103 0.000 0.833 246 K HN 0.706 nan 8.250 nan 0.000 0.517 247 Q N -0.580 119.161 119.800 -0.098 0.000 2.630 247 Q HA 0.386 4.727 4.340 0.001 0.000 0.295 247 Q C -3.295 172.666 176.000 -0.066 0.000 0.944 247 Q CA -2.684 53.075 55.803 -0.074 0.000 0.766 247 Q CB 0.603 29.295 28.738 -0.077 0.000 1.471 247 Q HN -0.268 nan 8.270 nan 0.000 0.416 248 P HA 0.451 nan 4.420 nan 0.000 0.270 248 P C -0.420 176.799 177.300 -0.135 0.000 1.223 248 P CA 0.403 63.459 63.100 -0.073 0.000 0.785 248 P CB 0.466 32.091 31.700 -0.125 0.000 0.923 249 G N -0.323 108.395 108.800 -0.137 0.000 2.682 249 G HA2 0.534 4.494 3.960 0.001 0.000 0.290 249 G HA3 0.534 4.494 3.960 0.001 0.000 0.290 249 G C -1.981 172.784 174.900 -0.225 0.000 1.425 249 G CA -0.420 44.577 45.100 -0.172 0.000 0.807 249 G HN 0.243 nan 8.290 nan 0.000 0.482 250 Y N -0.558 119.757 120.300 0.026 0.000 2.376 250 Y HA 0.620 5.170 4.550 0.001 0.000 0.325 250 Y C 0.821 176.757 175.900 0.061 0.000 1.199 250 Y CA -0.433 57.684 58.100 0.028 0.000 1.206 250 Y CB 1.592 40.062 38.460 0.016 0.000 1.229 250 Y HN 0.229 nan 8.280 nan 0.000 0.480 251 I N 1.806 122.502 120.570 0.210 0.000 2.392 251 I HA 0.686 4.857 4.170 0.001 0.000 0.295 251 I C 0.446 176.645 176.117 0.138 0.000 0.985 251 I CA -0.081 61.240 61.300 0.034 0.000 1.221 251 I CB 1.315 39.088 38.000 -0.378 0.000 1.366 251 I HN 0.765 nan 8.210 nan 0.000 0.467 255 D N 2.632 123.048 120.400 0.028 0.000 2.377 255 D HA 0.096 4.736 4.640 0.001 0.000 0.245 255 D C 0.156 176.016 176.300 -0.733 0.000 1.196 255 D CA 0.559 54.183 54.000 -0.628 0.000 0.962 255 D CB 0.376 40.791 40.800 -0.643 0.000 1.127 255 D HN 0.770 nan 8.370 nan 0.000 0.471 256 H N -1.204 117.084 119.070 -1.303 0.000 2.820 256 H HA -0.116 4.441 4.556 0.001 0.000 0.295 256 H C 0.582 175.349 175.328 -0.934 0.000 1.187 256 H CA 1.017 56.426 56.048 -1.066 0.000 1.144 256 H CB -1.821 27.676 29.762 -0.442 0.000 1.354 256 H HN 0.627 nan 8.280 nan 0.000 0.395 257 G N 1.022 109.429 108.800 -0.654 0.000 3.343 257 G HA2 0.336 4.297 3.960 0.001 0.000 0.279 257 G HA3 0.336 4.297 3.960 0.001 0.000 0.279 257 G C -0.206 174.580 174.900 -0.190 0.000 0.919 257 G CA -0.483 44.454 45.100 -0.272 0.000 1.812 257 G HN 0.142 nan 8.290 nan 0.000 0.584 258 Y N 0.248 120.593 120.300 0.076 0.000 2.425 258 Y HA 0.365 4.915 4.550 0.001 0.000 0.331 258 Y C 1.524 177.430 175.900 0.009 0.000 1.157 258 Y CA 0.558 58.694 58.100 0.060 0.000 1.372 258 Y CB 1.527 40.023 38.460 0.059 0.000 1.253 258 Y HN 0.612 nan 8.280 nan 0.000 0.536 259 G N 1.354 110.243 108.800 0.149 0.000 2.143 259 G HA2 -0.205 3.756 3.960 0.001 0.000 0.249 259 G HA3 -0.205 3.756 3.960 0.001 0.000 0.249 259 G C -0.709 174.183 174.900 -0.014 0.000 0.981 259 G CA 0.037 45.168 45.100 0.051 0.000 0.665 259 G HN 0.562 nan 8.290 nan 0.000 0.528 260 V N 0.251 120.136 119.914 -0.049 0.000 2.448 260 V HA 0.611 4.731 4.120 0.001 0.000 0.295 260 V C 0.451 176.361 176.094 -0.307 0.000 1.025 260 V CA -0.738 61.446 62.300 -0.192 0.000 0.859 260 V CB 1.750 33.429 31.823 -0.240 0.000 0.988 260 V HN 0.395 nan 8.190 nan 0.000 0.431 261 C N 5.001 124.081 119.300 -0.366 0.000 2.456 261 C HA 0.776 5.237 4.460 0.001 0.000 0.325 261 C C -0.470 174.392 174.990 -0.214 0.000 1.217 261 C CA -0.768 58.135 59.018 -0.191 0.000 1.687 261 C CB 0.806 28.537 27.740 -0.015 0.000 2.270 261 C HN 0.715 nan 8.230 nan 0.000 0.499 262 F N 2.654 122.772 119.950 0.280 0.000 2.520 262 F HA 0.768 5.296 4.527 0.001 0.000 0.322 262 F C 0.458 176.381 175.800 0.205 0.000 1.103 262 F CA -0.587 57.577 58.000 0.274 0.000 0.926 262 F CB 1.268 40.309 39.000 0.069 0.000 1.154 262 F HN 0.628 nan 8.300 nan 0.000 0.453 263 R N 0.644 121.393 120.500 0.416 0.000 2.795 263 R HA 0.530 4.871 4.340 0.001 0.000 0.268 263 R C -1.150 175.257 176.300 0.178 0.000 1.041 263 R CA -1.008 55.259 56.100 0.278 0.000 0.927 263 R CB 0.906 31.199 30.300 -0.011 0.000 1.235 263 R HN 0.518 nan 8.270 nan 0.000 0.463 264 N N 0.247 119.032 118.700 0.142 0.000 2.671 264 N HA -0.152 4.588 4.740 0.001 0.000 0.261 264 N C -1.028 174.484 175.510 0.003 0.000 1.053 264 N CA 1.107 54.159 53.050 0.003 0.000 0.732 264 N CB -1.138 37.271 38.487 -0.131 0.000 0.887 264 N HN 0.506 nan 8.380 nan 0.000 0.546 265 I N 0.809 121.459 120.570 0.133 0.000 2.312 265 I HA 0.376 4.547 4.170 0.001 0.000 0.290 265 I C 0.823 176.983 176.117 0.072 0.000 1.008 265 I CA -0.581 60.788 61.300 0.116 0.000 1.226 265 I CB 1.043 39.246 38.000 0.338 0.000 1.371 265 I HN 0.179 nan 8.210 nan 0.000 0.468 266 R N 6.275 126.747 120.500 -0.046 0.000 2.734 266 R HA 0.828 5.169 4.340 0.001 0.000 0.271 266 R C -1.786 174.631 176.300 0.195 0.000 1.021 266 R CA -0.950 55.180 56.100 0.050 0.000 0.893 266 R CB 2.511 32.792 30.300 -0.033 0.000 1.244 266 R HN 0.595 nan 8.270 nan 0.000 0.464 267 I N 0.495 121.245 120.570 0.300 0.000 2.722 267 I HA 0.419 4.590 4.170 0.001 0.000 0.295 267 I C -1.630 174.543 176.117 0.094 0.000 1.161 267 I CA -0.920 60.503 61.300 0.205 0.000 1.032 267 I CB 2.535 40.396 38.000 -0.232 0.000 1.244 267 I HN 0.775 nan 8.210 nan 0.000 0.421 268 K N 6.466 126.754 120.400 -0.187 0.000 2.450 268 K HA 0.408 4.728 4.320 0.001 0.000 0.257 268 K C -0.953 175.543 176.600 -0.175 0.000 0.953 268 K CA -0.521 55.509 56.287 -0.429 0.000 0.844 268 K CB 1.209 33.045 32.500 -1.107 0.000 1.103 268 K HN 0.528 nan 8.250 nan 0.000 0.429 269 E N 4.251 124.413 120.200 -0.063 0.000 2.338 269 E HA 0.149 4.500 4.350 0.001 0.000 0.272 269 E C -0.226 176.379 176.600 0.008 0.000 1.029 269 E CA -0.184 56.254 56.400 0.063 0.000 0.872 269 E CB 1.134 30.916 29.700 0.137 0.000 1.015 269 E HN 0.444 nan 8.360 nan 0.000 0.417 270 L N 0.000 121.261 121.223 0.063 0.000 2.949 270 L HA 0.000 4.340 4.340 0.001 0.000 0.249 270 L CA 0.000 54.865 54.840 0.042 0.000 0.813 270 L CB 0.000 42.080 42.059 0.035 0.000 0.961 270 L HN 0.000 nan 8.230 nan 0.000 0.502