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 3bzw_1_E DATA FIRST_RESID 39 DATA SEQUENCE IQHPWQGKKV GYIGDSITDP NCYGDNIKKY WDFLKEWLGI TPFVYGISGR DATA SEQUENCE QWDDVPRQAE KLKKEHGGEV DAILVFXGTN DYNSSVPIGE WFTEQEEQVL DATA SEQUENCE SAHGEXKKXV TRKKRTPVXT QDTYRGRINI GITQLKKLFP DKQIVLLTPL DATA SEQUENCE HRSLANFGDK NVQPDESYQN GCGEYIDAYV QAIKEAGNIW GIPVIDFNAV DATA SEQUENCE TGXNPXVEEQ LIYFYDAGYD RLHPDTKGQE RXARTLXYQL LALPVAF 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 I HA 0.000 nan 4.170 nan 0.000 0.288 39 I C 0.000 176.138 176.117 0.036 0.000 1.063 39 I CA 0.000 61.315 61.300 0.025 0.000 1.566 39 I CB 0.000 38.011 38.000 0.018 0.000 1.214 40 Q N 3.892 123.717 119.800 0.041 0.000 2.214 40 Q HA 0.377 4.716 4.340 -0.002 0.000 0.251 40 Q C -0.374 175.682 176.000 0.093 0.000 0.936 40 Q CA -0.565 55.279 55.803 0.069 0.000 0.894 40 Q CB 1.537 30.311 28.738 0.061 0.000 1.252 40 Q HN 0.612 nan 8.270 nan 0.000 0.448 41 H N 4.742 123.841 119.070 0.048 0.000 3.046 41 H HA 0.004 4.559 4.556 -0.002 0.000 0.303 41 H C -1.399 173.990 175.328 0.103 0.000 1.002 41 H CA -1.262 54.831 56.048 0.077 0.000 1.460 41 H CB 0.844 30.643 29.762 0.062 0.000 1.493 41 H HN 0.319 nan 8.280 nan 0.000 0.559 42 P HA -0.155 nan 4.420 nan 0.000 0.221 42 P C 0.690 178.072 177.300 0.137 0.000 1.145 42 P CA 1.152 64.342 63.100 0.150 0.000 0.795 42 P CB -0.007 31.739 31.700 0.076 0.000 0.775 43 W N -0.387 121.100 121.300 0.312 0.000 3.211 43 W HA 0.252 4.911 4.660 -0.002 0.000 0.292 43 W C 1.000 177.513 176.519 -0.010 0.000 1.268 43 W CA -0.259 57.147 57.345 0.101 0.000 1.702 43 W CB -0.963 28.553 29.460 0.094 0.000 1.092 43 W HN -0.057 nan 8.180 nan 0.000 0.643 44 Q N 1.044 120.960 119.800 0.193 0.000 2.269 44 Q HA 0.280 4.619 4.340 -0.002 0.000 0.300 44 Q C 1.429 177.450 176.000 0.034 0.000 1.070 44 Q CA 1.765 57.612 55.803 0.073 0.000 0.957 44 Q CB 0.398 29.192 28.738 0.093 0.000 1.131 44 Q HN 0.394 nan 8.270 nan 0.000 0.377 45 G N 2.966 111.775 108.800 0.016 0.000 2.166 45 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.260 45 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.260 45 G C -0.171 174.707 174.900 -0.037 0.000 0.986 45 G CA 0.456 45.551 45.100 -0.008 0.000 0.683 45 G HN 0.532 nan 8.290 nan 0.000 0.527 46 K N 0.051 120.425 120.400 -0.044 0.000 2.098 46 K HA 0.503 4.822 4.320 -0.002 0.000 0.244 46 K C 0.519 177.043 176.600 -0.127 0.000 1.014 46 K CA -0.415 55.811 56.287 -0.100 0.000 0.917 46 K CB 0.791 33.190 32.500 -0.170 0.000 1.072 46 K HN 0.274 nan 8.250 nan 0.000 0.477 47 K N 1.075 121.372 120.400 -0.171 0.000 2.240 47 K HA 0.377 4.696 4.320 -0.002 0.000 0.271 47 K C -0.721 175.706 176.600 -0.288 0.000 1.018 47 K CA -0.599 55.508 56.287 -0.300 0.000 0.874 47 K CB 1.422 33.800 32.500 -0.204 0.000 1.098 47 K HN 0.145 nan 8.250 nan 0.000 0.458 48 V N 1.708 121.399 119.914 -0.373 0.000 2.555 48 V HA 0.457 4.576 4.120 -0.002 0.000 0.302 48 V C 0.336 176.181 176.094 -0.414 0.000 1.038 48 V CA -0.980 61.109 62.300 -0.351 0.000 0.887 48 V CB 1.966 33.581 31.823 -0.347 0.000 0.991 48 V HN 0.914 nan 8.190 nan 0.000 0.434 49 G N 2.560 111.184 108.800 -0.293 0.000 2.332 49 G HA2 0.551 4.510 3.960 -0.002 0.000 0.310 49 G HA3 0.551 4.510 3.960 -0.002 0.000 0.310 49 G C -1.391 173.348 174.900 -0.268 0.000 1.123 49 G CA -0.167 44.879 45.100 -0.089 0.000 0.873 49 G HN 0.550 nan 8.290 nan 0.000 0.460 50 Y N 2.118 122.455 120.300 0.060 0.000 2.356 50 Y HA 0.438 4.987 4.550 -0.002 0.000 0.334 50 Y C 0.451 176.416 175.900 0.109 0.000 0.958 50 Y CA -0.621 57.516 58.100 0.061 0.000 1.196 50 Y CB 1.514 39.923 38.460 -0.085 0.000 1.137 50 Y HN 0.286 nan 8.280 nan 0.000 0.485 51 I N 3.068 123.773 120.570 0.226 0.000 2.412 51 I HA 0.787 4.956 4.170 -0.002 0.000 0.296 51 I C 0.592 176.792 176.117 0.138 0.000 0.987 51 I CA -0.071 61.315 61.300 0.143 0.000 1.180 51 I CB 1.639 39.649 38.000 0.017 0.000 1.340 51 I HN 0.819 nan 8.210 nan 0.000 0.455 52 G N 4.651 113.505 108.800 0.090 0.000 2.441 52 G HA2 0.216 4.175 3.960 -0.002 0.000 0.225 52 G HA3 0.216 4.175 3.960 -0.002 0.000 0.225 52 G C -1.865 173.050 174.900 0.026 0.000 1.200 52 G CA -0.228 44.905 45.100 0.056 0.000 0.947 52 G HN 0.565 nan 8.290 nan 0.000 0.484 53 D N -1.384 119.027 120.400 0.017 0.000 2.602 53 D HA 0.580 5.219 4.640 -0.002 0.000 0.228 53 D C 1.662 177.991 176.300 0.050 0.000 1.202 53 D CA 0.658 54.669 54.000 0.018 0.000 1.084 53 D CB 0.248 41.049 40.800 0.002 0.000 1.204 53 D HN 0.483 nan 8.370 nan 0.000 0.629 54 S N -1.288 114.441 115.700 0.048 0.000 2.400 54 S HA -0.082 4.387 4.470 -0.002 0.000 0.232 54 S C 1.847 176.509 174.600 0.103 0.000 1.025 54 S CA 0.755 58.973 58.200 0.030 0.000 0.993 54 S CB -0.772 62.416 63.200 -0.019 0.000 0.808 54 S HN 0.430 nan 8.310 nan 0.000 0.478 55 I N 0.753 121.421 120.570 0.163 0.000 2.756 55 I HA -0.080 4.088 4.170 -0.002 0.000 0.262 55 I C 1.954 178.289 176.117 0.363 0.000 1.225 55 I CA 1.045 62.484 61.300 0.232 0.000 1.472 55 I CB -0.279 37.794 38.000 0.122 0.000 1.094 55 I HN 0.335 nan 8.210 nan 0.000 0.454 56 T N -1.647 113.115 114.554 0.345 0.000 3.018 56 T HA 0.014 4.362 4.350 -0.002 0.000 0.246 56 T C 0.616 175.554 174.700 0.396 0.000 1.026 56 T CA -0.175 62.228 62.100 0.504 0.000 1.081 56 T CB -0.003 69.148 68.868 0.472 0.000 0.970 56 T HN 0.154 nan 8.240 nan 0.000 0.475 57 D N 2.539 123.061 120.400 0.202 0.000 2.520 57 D HA 0.010 4.648 4.640 -0.002 0.000 0.243 57 D C -1.792 174.603 176.300 0.158 0.000 1.160 57 D CA -1.613 52.455 54.000 0.112 0.000 0.877 57 D CB 1.446 42.256 40.800 0.018 0.000 1.150 57 D HN 0.057 nan 8.370 nan 0.000 0.494 58 P HA -0.096 nan 4.420 nan 0.000 0.219 58 P C 0.590 177.931 177.300 0.069 0.000 1.146 58 P CA 0.817 64.071 63.100 0.258 0.000 0.808 58 P CB 0.248 32.065 31.700 0.194 0.000 0.779 59 N N -1.678 117.023 118.700 0.001 0.000 2.461 59 N HA -0.033 4.706 4.740 -0.002 0.000 0.188 59 N C 0.132 175.566 175.510 -0.127 0.000 1.134 59 N CA 0.143 53.158 53.050 -0.059 0.000 0.878 59 N CB -0.752 37.690 38.487 -0.075 0.000 0.972 59 N HN 0.140 nan 8.380 nan 0.000 0.456 60 C N 1.853 121.073 119.300 -0.133 0.000 2.677 60 C HA -0.050 4.409 4.460 -0.002 0.000 0.398 60 C C 0.643 175.512 174.990 -0.200 0.000 1.378 60 C CA 0.043 58.902 59.018 -0.265 0.000 1.543 60 C CB -2.646 24.979 27.740 -0.191 0.000 2.356 60 C HN 0.671 nan 8.230 nan 0.000 0.609 61 Y N 3.916 124.039 120.300 -0.296 0.000 4.079 61 Y HA -0.277 4.271 4.550 -0.002 0.000 0.223 61 Y C 1.623 177.429 175.900 -0.156 0.000 1.155 61 Y CA 1.674 59.599 58.100 -0.293 0.000 1.805 61 Y CB -1.584 36.526 38.460 -0.584 0.000 1.571 61 Y HN 1.451 nan 8.280 nan 0.000 0.654 62 G N 0.455 109.235 108.800 -0.033 0.000 2.634 62 G HA2 -0.415 3.543 3.960 -0.002 0.000 0.309 62 G HA3 -0.415 3.543 3.960 -0.002 0.000 0.309 62 G C 0.518 175.418 174.900 -0.001 0.000 1.265 62 G CA 0.666 45.757 45.100 -0.014 0.000 0.998 62 G HN 0.414 nan 8.290 nan 0.000 0.551 63 D N 1.705 122.110 120.400 0.007 0.000 2.336 63 D HA 0.040 4.679 4.640 -0.002 0.000 0.229 63 D C 1.891 178.204 176.300 0.021 0.000 1.061 63 D CA 0.153 54.150 54.000 -0.004 0.000 0.875 63 D CB -0.191 40.604 40.800 -0.009 0.000 0.904 63 D HN 0.353 nan 8.370 nan 0.000 0.525 64 N N 0.292 119.033 118.700 0.069 0.000 2.457 64 N HA 0.015 4.753 4.740 -0.002 0.000 0.180 64 N C 0.424 176.018 175.510 0.139 0.000 1.050 64 N CA 0.510 53.640 53.050 0.133 0.000 0.906 64 N CB 1.245 39.879 38.487 0.245 0.000 0.968 64 N HN 0.283 nan 8.380 nan 0.000 0.445 65 I N 0.724 121.334 120.570 0.066 0.000 2.499 65 I HA 0.178 4.347 4.170 -0.002 0.000 0.288 65 I C -0.208 175.864 176.117 -0.075 0.000 1.048 65 I CA -0.752 60.573 61.300 0.042 0.000 1.062 65 I CB 2.582 40.615 38.000 0.055 0.000 1.238 65 I HN -0.277 nan 8.210 nan 0.000 0.426 66 K N 5.827 126.161 120.400 -0.110 0.000 2.234 66 K HA 0.409 4.728 4.320 -0.002 0.000 0.277 66 K C -0.641 175.737 176.600 -0.370 0.000 1.038 66 K CA -0.638 55.447 56.287 -0.337 0.000 0.888 66 K CB 0.877 33.111 32.500 -0.444 0.000 1.091 66 K HN 0.321 nan 8.250 nan 0.000 0.467 67 K N 2.823 122.804 120.400 -0.698 0.000 2.168 67 K HA 0.051 4.370 4.320 -0.002 0.000 0.258 67 K C 0.724 176.843 176.600 -0.802 0.000 1.010 67 K CA -0.061 55.733 56.287 -0.821 0.000 0.929 67 K CB 0.115 31.735 32.500 -1.466 0.000 0.998 67 K HN 0.555 nan 8.250 nan 0.000 0.479 68 Y N 0.442 120.488 120.300 -0.424 0.000 2.193 68 Y HA -0.247 4.302 4.550 -0.002 0.000 0.285 68 Y C 1.442 177.167 175.900 -0.291 0.000 1.166 68 Y CA 1.196 59.203 58.100 -0.156 0.000 1.181 68 Y CB -0.659 37.814 38.460 0.022 0.000 0.976 68 Y HN 0.721 nan 8.280 nan 0.000 0.520 69 W N 0.655 121.392 121.300 -0.939 0.000 2.525 69 W HA -0.022 4.637 4.660 -0.002 0.000 0.259 69 W C 0.860 177.041 176.519 -0.564 0.000 1.253 69 W CA 0.758 57.549 57.345 -0.923 0.000 1.262 69 W CB -0.746 27.652 29.460 -1.771 0.000 1.122 69 W HN 0.218 nan 8.180 nan 0.000 0.607 70 D N 0.797 120.787 120.400 -0.683 0.000 2.162 70 D HA -0.074 4.565 4.640 -0.002 0.000 0.203 70 D C 1.795 177.728 176.300 -0.612 0.000 0.967 70 D CA 1.041 54.704 54.000 -0.562 0.000 0.840 70 D CB -0.487 39.773 40.800 -0.900 0.000 0.972 70 D HN -0.071 nan 8.370 nan 0.000 0.482 71 F N 0.391 119.942 119.950 -0.665 0.000 2.186 71 F HA 0.025 4.551 4.527 -0.002 0.000 0.299 71 F C 2.233 177.365 175.800 -1.112 0.000 1.090 71 F CA 0.661 57.999 58.000 -1.104 0.000 1.307 71 F CB -0.404 37.782 39.000 -1.356 0.000 1.019 71 F HN -0.023 nan 8.300 nan 0.000 0.489 72 L N -0.145 120.854 121.223 -0.374 0.000 2.141 72 L HA -0.221 4.118 4.340 -0.002 0.000 0.209 72 L C 2.491 179.324 176.870 -0.061 0.000 1.094 72 L CA 1.342 56.128 54.840 -0.089 0.000 0.763 72 L CB -0.646 41.465 42.059 0.086 0.000 0.908 72 L HN 0.114 nan 8.230 nan 0.000 0.437 73 K N 0.659 120.993 120.400 -0.111 0.000 2.057 73 K HA -0.200 4.119 4.320 -0.002 0.000 0.207 73 K C 1.870 178.425 176.600 -0.076 0.000 1.049 73 K CA 1.568 57.812 56.287 -0.071 0.000 0.931 73 K CB 0.073 32.527 32.500 -0.076 0.000 0.714 73 K HN 0.378 nan 8.250 nan 0.000 0.440 74 E N -0.589 119.513 120.200 -0.162 0.000 2.046 74 E HA -0.161 4.188 4.350 -0.002 0.000 0.190 74 E C 1.951 178.613 176.600 0.102 0.000 0.982 74 E CA 1.038 57.388 56.400 -0.082 0.000 0.800 74 E CB -0.099 29.500 29.700 -0.168 0.000 0.756 74 E HN 0.460 nan 8.360 nan 0.000 0.449 75 W N 0.379 121.700 121.300 0.036 0.000 2.453 75 W HA 0.077 4.736 4.660 -0.002 0.000 0.289 75 W C 1.749 178.252 176.519 -0.027 0.000 1.215 75 W CA 0.525 57.879 57.345 0.014 0.000 1.297 75 W CB -0.414 29.054 29.460 0.013 0.000 1.113 75 W HN 0.041 nan 8.180 nan 0.000 0.551 76 L N -0.439 120.892 121.223 0.180 0.000 2.858 76 L HA 0.362 4.701 4.340 -0.002 0.000 0.251 76 L C 1.408 178.300 176.870 0.037 0.000 1.149 76 L CA 0.428 55.302 54.840 0.056 0.000 0.955 76 L CB -0.371 41.659 42.059 -0.048 0.000 1.289 76 L HN 0.097 nan 8.230 nan 0.000 0.542 77 G N 1.753 110.575 108.800 0.037 0.000 2.249 77 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.273 77 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.273 77 G C 0.116 175.012 174.900 -0.006 0.000 1.036 77 G CA 0.007 45.114 45.100 0.011 0.000 0.824 77 G HN 0.335 nan 8.290 nan 0.000 0.504 78 I N 1.565 122.138 120.570 0.005 0.000 2.337 78 I HA 0.170 4.338 4.170 -0.002 0.000 0.291 78 I C 0.843 176.927 176.117 -0.054 0.000 1.046 78 I CA -0.268 61.034 61.300 0.003 0.000 1.324 78 I CB 0.998 39.056 38.000 0.098 0.000 1.409 78 I HN 0.017 nan 8.210 nan 0.000 0.494 79 T N 8.912 123.370 114.554 -0.159 0.000 2.779 79 T HA 0.194 4.543 4.350 -0.002 0.000 0.296 79 T C -2.254 172.171 174.700 -0.457 0.000 0.938 79 T CA -0.789 61.137 62.100 -0.290 0.000 1.119 79 T CB 0.419 69.069 68.868 -0.364 0.000 0.891 79 T HN 0.413 nan 8.240 nan 0.000 0.526 80 P HA 0.443 nan 4.420 nan 0.000 0.300 80 P C -1.264 175.787 177.300 -0.415 0.000 1.326 80 P CA -0.764 62.178 63.100 -0.264 0.000 0.844 80 P CB 0.848 32.424 31.700 -0.207 0.000 0.992 81 F N 2.257 122.118 119.950 -0.148 0.000 2.359 81 F HA 0.220 4.745 4.527 -0.002 0.000 0.370 81 F C 0.235 175.881 175.800 -0.258 0.000 1.077 81 F CA -1.288 56.561 58.000 -0.252 0.000 1.136 81 F CB 0.975 39.902 39.000 -0.121 0.000 1.387 81 F HN -0.030 nan 8.300 nan 0.000 0.468 82 V N 3.879 123.534 119.914 -0.432 0.000 2.432 82 V HA 0.131 4.250 4.120 -0.002 0.000 0.275 82 V C -0.145 175.556 176.094 -0.654 0.000 1.043 82 V CA -0.227 61.744 62.300 -0.548 0.000 0.925 82 V CB 0.885 32.097 31.823 -1.019 0.000 0.985 82 V HN 0.631 nan 8.190 nan 0.000 0.466 83 Y N 2.164 122.429 120.300 -0.058 0.000 2.527 83 Y HA 0.406 4.955 4.550 -0.002 0.000 0.247 83 Y C 1.692 177.582 175.900 -0.016 0.000 1.138 83 Y CA -0.210 57.875 58.100 -0.025 0.000 1.228 83 Y CB 0.472 38.933 38.460 0.002 0.000 1.252 83 Y HN 0.714 nan 8.280 nan 0.000 0.531 84 G N 1.520 110.369 108.800 0.080 0.000 2.380 84 G HA2 0.395 4.354 3.960 -0.002 0.000 0.242 84 G HA3 0.395 4.354 3.960 -0.002 0.000 0.242 84 G C -0.501 174.424 174.900 0.042 0.000 1.298 84 G CA 0.113 45.263 45.100 0.085 0.000 0.878 84 G HN 0.199 nan 8.290 nan 0.000 0.542 85 I N 0.848 121.437 120.570 0.031 0.000 2.569 85 I HA 0.165 4.334 4.170 -0.002 0.000 0.290 85 I C 0.537 176.648 176.117 -0.010 0.000 1.088 85 I CA -0.810 60.492 61.300 0.003 0.000 1.047 85 I CB 2.216 40.218 38.000 0.003 0.000 1.237 85 I HN 0.579 nan 8.210 nan 0.000 0.421 86 S N 4.127 119.802 115.700 -0.041 0.000 2.593 86 S HA 0.149 4.618 4.470 -0.002 0.000 0.300 86 S C 1.272 175.847 174.600 -0.042 0.000 1.267 86 S CA 1.262 59.424 58.200 -0.064 0.000 1.065 86 S CB 0.097 63.211 63.200 -0.145 0.000 0.807 86 S HN 1.203 nan 8.310 nan 0.000 0.499 87 G N 4.654 113.445 108.800 -0.015 0.000 2.234 87 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.260 87 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.260 87 G C 0.267 175.175 174.900 0.014 0.000 0.987 87 G CA 0.225 45.324 45.100 -0.001 0.000 0.625 87 G HN 0.781 nan 8.290 nan 0.000 0.532 88 R N 0.832 121.339 120.500 0.012 0.000 2.694 88 R HA 0.519 4.858 4.340 -0.002 0.000 0.268 88 R C 0.786 177.108 176.300 0.037 0.000 1.061 88 R CA 0.377 56.487 56.100 0.018 0.000 1.133 88 R CB 0.191 30.494 30.300 0.005 0.000 1.020 88 R HN 0.681 nan 8.270 nan 0.000 0.475 89 Q N -0.498 119.338 119.800 0.060 0.000 2.572 89 Q HA 0.200 4.539 4.340 -0.002 0.000 0.284 89 Q C 0.462 176.548 176.000 0.144 0.000 1.091 89 Q CA -0.702 55.182 55.803 0.135 0.000 0.840 89 Q CB 0.908 29.746 28.738 0.167 0.000 1.433 89 Q HN 0.524 nan 8.270 nan 0.000 0.471 90 W N 1.609 122.998 121.300 0.150 0.000 2.424 90 W HA -0.161 4.498 4.660 -0.002 0.000 0.264 90 W C 1.349 177.902 176.519 0.057 0.000 1.229 90 W CA 1.683 59.089 57.345 0.103 0.000 1.208 90 W CB 0.220 29.728 29.460 0.081 0.000 1.127 90 W HN 0.742 nan 8.180 nan 0.000 0.588 91 D N -1.227 119.324 120.400 0.251 0.000 2.363 91 D HA -0.162 4.477 4.640 -0.002 0.000 0.220 91 D C 1.051 177.401 176.300 0.084 0.000 0.994 91 D CA 1.052 55.147 54.000 0.158 0.000 0.890 91 D CB -0.507 40.370 40.800 0.128 0.000 0.906 91 D HN 0.176 nan 8.370 nan 0.000 0.530 92 D N -0.436 119.991 120.400 0.046 0.000 2.349 92 D HA 0.021 4.660 4.640 -0.002 0.000 0.214 92 D C 1.817 178.092 176.300 -0.042 0.000 1.063 92 D CA -0.016 53.986 54.000 0.003 0.000 0.847 92 D CB 0.440 41.240 40.800 -0.000 0.000 0.933 92 D HN -0.069 nan 8.370 nan 0.000 0.513 93 V N 1.439 121.305 119.914 -0.080 0.000 2.295 93 V HA -0.134 3.984 4.120 -0.002 0.000 0.246 93 V C -0.583 175.472 176.094 -0.065 0.000 1.049 93 V CA 1.738 63.948 62.300 -0.149 0.000 1.024 93 V CB -1.126 30.521 31.823 -0.293 0.000 0.648 93 V HN 0.242 nan 8.190 nan 0.000 0.447 94 P HA -0.166 nan 4.420 nan 0.000 0.215 94 P C 1.793 179.072 177.300 -0.034 0.000 1.153 94 P CA 1.406 64.495 63.100 -0.017 0.000 0.853 94 P CB -0.122 31.577 31.700 -0.003 0.000 0.788 95 R N 0.122 120.604 120.500 -0.030 0.000 2.083 95 R HA -0.194 4.145 4.340 -0.002 0.000 0.237 95 R C 2.237 178.498 176.300 -0.065 0.000 1.137 95 R CA 1.793 57.870 56.100 -0.038 0.000 0.951 95 R CB -0.542 29.747 30.300 -0.018 0.000 0.851 95 R HN 0.230 nan 8.270 nan 0.000 0.434 96 Q N -0.539 119.223 119.800 -0.064 0.000 2.124 96 Q HA -0.112 4.227 4.340 -0.002 0.000 0.202 96 Q C 2.117 177.990 176.000 -0.212 0.000 0.977 96 Q CA 1.532 57.271 55.803 -0.106 0.000 0.850 96 Q CB -0.071 28.652 28.738 -0.025 0.000 0.901 96 Q HN 0.445 nan 8.270 nan 0.000 0.429 97 A N 1.250 124.014 122.820 -0.093 0.000 1.902 97 A HA -0.230 4.089 4.320 -0.002 0.000 0.217 97 A C 1.787 179.370 177.584 -0.002 0.000 1.181 97 A CA 1.537 53.585 52.037 0.018 0.000 0.623 97 A CB -0.355 18.703 19.000 0.098 0.000 0.818 97 A HN 0.333 nan 8.150 nan 0.000 0.443 98 E N -0.549 119.603 120.200 -0.080 0.000 2.106 98 E HA -0.166 4.183 4.350 -0.002 0.000 0.192 98 E C 2.063 178.575 176.600 -0.146 0.000 0.984 98 E CA 1.268 57.602 56.400 -0.109 0.000 0.806 98 E CB -0.097 29.548 29.700 -0.092 0.000 0.750 98 E HN 0.636 nan 8.360 nan 0.000 0.458 99 K N 0.734 121.006 120.400 -0.213 0.000 2.097 99 K HA -0.142 4.177 4.320 -0.002 0.000 0.205 99 K C 2.173 178.528 176.600 -0.407 0.000 1.050 99 K CA 0.580 56.714 56.287 -0.256 0.000 0.938 99 K CB 0.001 32.371 32.500 -0.216 0.000 0.718 99 K HN 0.036 nan 8.250 nan 0.000 0.442 100 L N 1.600 122.431 121.223 -0.653 0.000 2.046 100 L HA -0.144 4.195 4.340 -0.002 0.000 0.208 100 L C 2.113 178.973 176.870 -0.017 0.000 1.077 100 L CA 1.883 56.437 54.840 -0.476 0.000 0.747 100 L CB -0.547 41.288 42.059 -0.375 0.000 0.896 100 L HN 0.006 nan 8.230 nan 0.000 0.432 101 K N 0.287 120.746 120.400 0.097 0.000 2.026 101 K HA -0.241 4.078 4.320 -0.002 0.000 0.208 101 K C 2.297 178.867 176.600 -0.051 0.000 1.048 101 K CA 2.047 58.380 56.287 0.076 0.000 0.929 101 K CB -0.372 32.018 32.500 -0.183 0.000 0.713 101 K HN 0.394 nan 8.250 nan 0.000 0.439 102 K N 0.351 120.687 120.400 -0.106 0.000 2.057 102 K HA -0.164 4.154 4.320 -0.002 0.000 0.207 102 K C 1.513 178.012 176.600 -0.168 0.000 1.049 102 K CA 1.906 58.120 56.287 -0.121 0.000 0.931 102 K CB -0.010 32.423 32.500 -0.112 0.000 0.714 102 K HN 0.307 nan 8.250 nan 0.000 0.440 103 E N -1.356 118.699 120.200 -0.242 0.000 2.250 103 E HA -0.045 4.303 4.350 -0.002 0.000 0.192 103 E C 0.581 176.674 176.600 -0.844 0.000 0.986 103 E CA 0.523 56.625 56.400 -0.497 0.000 0.849 103 E CB 0.370 29.762 29.700 -0.514 0.000 0.797 103 E HN 0.438 nan 8.360 nan 0.000 0.482 104 H N -1.394 117.559 119.070 -0.196 0.000 3.124 104 H HA 0.183 4.737 4.556 -0.002 0.000 0.250 104 H C 1.490 176.779 175.328 -0.064 0.000 1.184 104 H CA 0.378 56.255 56.048 -0.285 0.000 1.013 104 H CB 0.642 29.915 29.762 -0.815 0.000 1.891 104 H HN 0.162 nan 8.280 nan 0.000 0.687 105 G N 0.827 109.675 108.800 0.079 0.000 2.503 105 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.221 105 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.221 105 G C 1.732 176.716 174.900 0.140 0.000 1.131 105 G CA 1.035 46.234 45.100 0.165 0.000 0.756 105 G HN 0.448 nan 8.290 nan 0.000 0.572 106 G N 0.215 109.062 108.800 0.078 0.000 2.920 106 G HA2 0.232 4.191 3.960 -0.002 0.000 0.208 106 G HA3 0.232 4.191 3.960 -0.002 0.000 0.208 106 G C 1.246 176.202 174.900 0.093 0.000 1.159 106 G CA 0.991 46.134 45.100 0.072 0.000 0.784 106 G HN 0.683 nan 8.290 nan 0.000 0.535 107 E N -1.224 119.055 120.200 0.132 0.000 2.568 107 E HA 0.166 4.514 4.350 -0.002 0.000 0.220 107 E C 0.345 177.072 176.600 0.212 0.000 0.869 107 E CA -0.315 56.182 56.400 0.162 0.000 1.268 107 E CB 0.137 29.956 29.700 0.198 0.000 1.252 107 E HN 0.048 nan 8.360 nan 0.000 0.606 108 V N 2.320 122.381 119.914 0.244 0.000 2.585 108 V HA -0.015 4.104 4.120 -0.002 0.000 0.296 108 V C 0.191 176.307 176.094 0.038 0.000 1.035 108 V CA 0.568 62.994 62.300 0.210 0.000 1.084 108 V CB 1.231 33.145 31.823 0.150 0.000 0.953 108 V HN 0.230 nan 8.190 nan 0.000 0.483 109 D N 4.747 125.113 120.400 -0.057 0.000 2.323 109 D HA 0.321 4.960 4.640 -0.002 0.000 0.218 109 D C 0.400 176.564 176.300 -0.227 0.000 0.973 109 D CA 1.223 55.138 54.000 -0.142 0.000 0.890 109 D CB 0.936 41.614 40.800 -0.204 0.000 1.011 109 D HN 0.714 nan 8.370 nan 0.000 0.499 110 A N 0.109 122.773 122.820 -0.260 0.000 2.593 110 A HA 0.725 5.043 4.320 -0.002 0.000 0.290 110 A C -1.489 175.971 177.584 -0.207 0.000 1.126 110 A CA -0.549 51.326 52.037 -0.269 0.000 0.695 110 A CB 1.572 20.265 19.000 -0.511 0.000 1.290 110 A HN 0.013 nan 8.150 nan 0.000 0.414 111 I N 0.542 121.034 120.570 -0.130 0.000 2.619 111 I HA 0.406 4.575 4.170 -0.002 0.000 0.292 111 I C -1.215 174.884 176.117 -0.029 0.000 1.100 111 I CA -0.342 60.867 61.300 -0.153 0.000 1.043 111 I CB 2.013 39.867 38.000 -0.243 0.000 1.239 111 I HN 0.464 nan 8.210 nan 0.000 0.420 112 L N 6.212 127.392 121.223 -0.071 0.000 2.341 112 L HA 0.627 4.965 4.340 -0.002 0.000 0.278 112 L C -0.854 176.056 176.870 0.068 0.000 1.005 112 L CA -0.999 53.847 54.840 0.011 0.000 0.818 112 L CB 2.177 44.242 42.059 0.009 0.000 1.259 112 L HN 0.246 nan 8.230 nan 0.000 0.418 113 V N 3.788 123.754 119.914 0.087 0.000 2.350 113 V HA 0.441 4.560 4.120 -0.002 0.000 0.285 113 V C -0.523 175.700 176.094 0.215 0.000 1.014 113 V CA -0.381 61.971 62.300 0.086 0.000 0.831 113 V CB 1.575 33.402 31.823 0.007 0.000 1.000 113 V HN 0.426 nan 8.190 nan 0.000 0.433 117 T N 1.186 115.847 114.554 0.178 0.000 2.833 117 T HA -0.077 4.272 4.350 -0.002 0.000 0.269 117 T C 2.174 176.919 174.700 0.074 0.000 1.054 117 T CA 1.884 64.040 62.100 0.094 0.000 1.135 117 T CB -0.265 68.643 68.868 0.067 0.000 0.869 117 T HN 0.227 nan 8.240 nan 0.000 0.466 118 N N 1.090 119.834 118.700 0.074 0.000 2.396 118 N HA -0.029 4.710 4.740 -0.002 0.000 0.180 118 N C 1.366 176.867 175.510 -0.014 0.000 1.028 118 N CA 0.990 54.065 53.050 0.041 0.000 0.893 118 N CB -0.291 38.230 38.487 0.056 0.000 0.967 118 N HN 0.550 nan 8.380 nan 0.000 0.440 119 D N -0.325 120.081 120.400 0.010 0.000 2.144 119 D HA -0.158 4.481 4.640 -0.002 0.000 0.200 119 D C 1.765 177.797 176.300 -0.447 0.000 0.978 119 D CA 0.736 54.705 54.000 -0.051 0.000 0.833 119 D CB -0.131 40.775 40.800 0.177 0.000 0.961 119 D HN 0.306 nan 8.370 nan 0.000 0.470 120 Y N 1.531 121.282 120.300 -0.915 0.000 2.114 120 Y HA -0.230 4.318 4.550 -0.002 0.000 0.284 120 Y C 1.946 177.564 175.900 -0.469 0.000 1.143 120 Y CA 1.610 58.979 58.100 -1.218 0.000 1.135 120 Y CB -0.563 37.338 38.460 -0.932 0.000 0.980 120 Y HN -0.136 nan 8.280 nan 0.000 0.499 121 N N -0.300 118.099 118.700 -0.500 0.000 2.223 121 N HA -0.153 4.585 4.740 -0.002 0.000 0.185 121 N C 1.243 176.563 175.510 -0.317 0.000 1.016 121 N CA 1.620 54.406 53.050 -0.439 0.000 0.863 121 N CB -0.343 38.080 38.487 -0.107 0.000 0.983 121 N HN 0.295 nan 8.380 nan 0.000 0.429 122 S N -0.383 115.182 115.700 -0.225 0.000 2.671 122 S HA 0.111 4.579 4.470 -0.002 0.000 0.220 122 S C 0.041 174.565 174.600 -0.128 0.000 0.951 122 S CA 0.104 58.225 58.200 -0.131 0.000 0.932 122 S CB -0.146 63.021 63.200 -0.054 0.000 0.777 122 S HN 0.331 nan 8.310 nan 0.000 0.508 123 S N 0.831 116.406 115.700 -0.208 0.000 3.631 123 S HA -0.120 4.348 4.470 -0.002 0.000 0.366 123 S C 0.102 174.694 174.600 -0.013 0.000 0.993 123 S CA 0.032 58.158 58.200 -0.124 0.000 1.167 123 S CB -1.732 61.406 63.200 -0.105 0.000 0.909 123 S HN 0.374 nan 8.310 nan 0.000 0.478 124 V N 2.300 122.236 119.914 0.037 0.000 2.427 124 V HA 0.229 4.348 4.120 -0.002 0.000 0.268 124 V C -1.623 174.572 176.094 0.169 0.000 1.046 124 V CA -1.674 60.697 62.300 0.118 0.000 0.970 124 V CB 0.627 32.559 31.823 0.183 0.000 1.001 124 V HN 0.154 nan 8.190 nan 0.000 0.476 125 P HA 0.074 nan 4.420 nan 0.000 0.265 125 P C 1.036 178.337 177.300 0.003 0.000 1.187 125 P CA -0.045 63.075 63.100 0.032 0.000 0.766 125 P CB 0.532 32.236 31.700 0.008 0.000 0.820 126 I N 1.367 121.876 120.570 -0.101 0.000 2.226 126 I HA -0.100 4.069 4.170 -0.002 0.000 0.245 126 I C 1.612 177.616 176.117 -0.187 0.000 1.100 126 I CA 2.078 63.268 61.300 -0.183 0.000 1.374 126 I CB -2.005 35.826 38.000 -0.282 0.000 1.057 126 I HN 0.662 nan 8.210 nan 0.000 0.413 127 G N 1.070 109.778 108.800 -0.153 0.000 2.593 127 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.237 127 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.237 127 G C -0.242 174.522 174.900 -0.227 0.000 1.312 127 G CA -0.367 44.639 45.100 -0.157 0.000 0.896 127 G HN 0.289 nan 8.290 nan 0.000 0.574 128 E N -0.974 119.100 120.200 -0.210 0.000 2.312 128 E HA 0.464 4.813 4.350 -0.002 0.000 0.267 128 E C 0.556 177.029 176.600 -0.211 0.000 0.894 128 E CA -0.755 55.533 56.400 -0.186 0.000 0.773 128 E CB 1.320 31.005 29.700 -0.026 0.000 1.241 128 E HN 0.582 nan 8.360 nan 0.000 0.432 129 W N 0.797 122.046 121.300 -0.085 0.000 2.409 129 W HA 0.016 4.675 4.660 -0.002 0.000 0.299 129 W C 0.520 176.721 176.519 -0.529 0.000 1.203 129 W CA 0.392 57.544 57.345 -0.321 0.000 1.298 129 W CB 0.184 29.428 29.460 -0.360 0.000 1.127 129 W HN 0.348 nan 8.180 nan 0.000 0.528 130 F N -1.062 119.022 119.950 0.223 0.000 2.650 130 F HA 0.489 5.015 4.527 -0.002 0.000 0.320 130 F C 0.338 176.182 175.800 0.074 0.000 1.091 130 F CA -1.326 56.745 58.000 0.118 0.000 0.962 130 F CB 1.099 40.141 39.000 0.071 0.000 1.363 130 F HN -0.502 nan 8.300 nan 0.000 0.482 131 T N -1.766 112.961 114.554 0.288 0.000 2.924 131 T HA 0.814 5.162 4.350 -0.002 0.000 0.291 131 T C -1.122 173.656 174.700 0.129 0.000 1.045 131 T CA -0.804 61.391 62.100 0.158 0.000 1.015 131 T CB 2.386 71.320 68.868 0.110 0.000 1.103 131 T HN 0.775 nan 8.240 nan 0.000 0.496 132 E N 0.583 120.826 120.200 0.072 0.000 2.413 132 E HA 0.628 4.976 4.350 -0.002 0.000 0.277 132 E C -1.516 175.096 176.600 0.019 0.000 0.958 132 E CA -1.204 55.214 56.400 0.030 0.000 0.779 132 E CB 1.925 31.624 29.700 -0.003 0.000 1.278 132 E HN 0.939 nan 8.360 nan 0.000 0.456 133 Q N 0.231 120.035 119.800 0.005 0.000 2.647 133 Q HA 0.325 4.664 4.340 -0.002 0.000 0.283 133 Q C -1.215 174.782 176.000 -0.005 0.000 0.943 133 Q CA -1.165 54.640 55.803 0.004 0.000 0.813 133 Q CB 1.289 30.035 28.738 0.012 0.000 1.477 133 Q HN 0.425 nan 8.270 nan 0.000 0.393 134 E N 1.512 121.709 120.200 -0.004 0.000 2.384 134 E HA 0.203 4.551 4.350 -0.002 0.000 0.266 134 E C -0.504 176.093 176.600 -0.005 0.000 1.012 134 E CA 0.317 56.713 56.400 -0.008 0.000 0.901 134 E CB 0.729 30.425 29.700 -0.006 0.000 0.967 134 E HN 0.417 nan 8.360 nan 0.000 0.435 135 E N 1.544 121.740 120.200 -0.008 0.000 2.408 135 E HA 0.220 4.568 4.350 -0.002 0.000 0.275 135 E C -0.672 175.925 176.600 -0.005 0.000 0.935 135 E CA -0.901 55.496 56.400 -0.005 0.000 0.775 135 E CB 1.614 31.311 29.700 -0.005 0.000 1.277 135 E HN 0.239 nan 8.360 nan 0.000 0.455 136 Q N 0.900 120.699 119.800 -0.001 0.000 2.274 136 Q HA 0.516 4.855 4.340 -0.002 0.000 0.256 136 Q C -0.622 175.378 176.000 0.001 0.000 0.927 136 Q CA -0.503 55.300 55.803 -0.000 0.000 0.939 136 Q CB 1.927 30.666 28.738 0.001 0.000 1.201 136 Q HN 0.299 nan 8.270 nan 0.000 0.426 137 V N 3.652 123.567 119.914 0.002 0.000 2.971 137 V HA 0.374 4.493 4.120 -0.002 0.000 0.309 137 V C -1.360 174.739 176.094 0.010 0.000 1.130 137 V CA -1.001 61.302 62.300 0.004 0.000 0.964 137 V CB 2.508 34.332 31.823 0.002 0.000 1.029 137 V HN 0.725 nan 8.190 nan 0.000 0.427 138 L N 4.912 126.141 121.223 0.009 0.000 2.360 138 L HA 0.680 5.019 4.340 -0.002 0.000 0.276 138 L C 0.128 177.010 176.870 0.020 0.000 1.121 138 L CA 1.284 56.130 54.840 0.010 0.000 0.845 138 L CB 1.106 43.166 42.059 0.002 0.000 1.143 138 L HN 0.817 nan 8.230 nan 0.000 0.452 139 S N 3.573 119.295 115.700 0.036 0.000 2.546 139 S HA 0.945 5.414 4.470 -0.002 0.000 0.274 139 S C -1.409 173.237 174.600 0.077 0.000 1.121 139 S CA -0.052 58.195 58.200 0.078 0.000 0.887 139 S CB 1.547 64.828 63.200 0.135 0.000 1.094 139 S HN 1.023 nan 8.310 nan 0.000 0.474 140 A N 2.843 125.682 122.820 0.031 0.000 2.491 140 A HA 0.667 4.986 4.320 -0.002 0.000 0.293 140 A C -1.799 175.652 177.584 -0.223 0.000 1.047 140 A CA -0.552 51.483 52.037 -0.003 0.000 0.735 140 A CB 0.821 19.789 19.000 -0.053 0.000 1.281 140 A HN 0.908 nan 8.150 nan 0.000 0.398 141 H N 1.289 120.353 119.070 -0.010 0.000 2.511 141 H HA 0.506 5.061 4.556 -0.002 0.000 0.228 141 H C 0.962 176.285 175.328 -0.009 0.000 1.424 141 H CA 0.534 56.576 56.048 -0.010 0.000 1.321 141 H CB 1.011 30.766 29.762 -0.011 0.000 1.720 141 H HN 1.659 nan 8.280 nan 0.000 0.512 142 G N 0.118 108.943 108.800 0.041 0.000 2.391 142 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.204 142 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.204 142 G C 0.250 175.162 174.900 0.019 0.000 1.012 142 G CA -0.312 44.806 45.100 0.030 0.000 0.651 142 G HN 0.431 nan 8.290 nan 0.000 0.494 149 T N 5.922 120.472 114.554 -0.006 0.000 2.744 149 T HA 0.710 5.059 4.350 -0.002 0.000 0.291 149 T C -0.576 174.115 174.700 -0.015 0.000 0.957 149 T CA -0.527 61.567 62.100 -0.009 0.000 1.002 149 T CB 0.426 69.288 68.868 -0.009 0.000 0.919 149 T HN 0.564 nan 8.240 nan 0.000 0.468 150 R N 2.442 122.932 120.500 -0.016 0.000 2.604 150 R HA 0.344 4.683 4.340 -0.002 0.000 0.281 150 R C -0.591 175.692 176.300 -0.028 0.000 1.020 150 R CA -0.908 55.177 56.100 -0.025 0.000 0.899 150 R CB 2.102 32.387 30.300 -0.026 0.000 1.205 150 R HN 0.548 nan 8.270 nan 0.000 0.450 151 K N 1.977 122.356 120.400 -0.036 0.000 2.401 151 K HA 0.094 4.412 4.320 -0.002 0.000 0.278 151 K C 0.090 176.658 176.600 -0.055 0.000 1.018 151 K CA 0.427 56.690 56.287 -0.039 0.000 0.981 151 K CB 0.862 33.336 32.500 -0.044 0.000 0.933 151 K HN 0.306 nan 8.250 nan 0.000 0.477 152 K N 3.443 123.814 120.400 -0.049 0.000 2.324 152 K HA 0.231 4.550 4.320 -0.002 0.000 0.253 152 K C -0.804 175.754 176.600 -0.070 0.000 0.932 152 K CA -0.884 55.366 56.287 -0.062 0.000 0.799 152 K CB 1.154 33.634 32.500 -0.034 0.000 1.154 152 K HN 0.628 nan 8.250 nan 0.000 0.425 153 R N 1.126 121.547 120.500 -0.132 0.000 2.668 153 R HA 0.523 4.861 4.340 -0.002 0.000 0.279 153 R C -1.110 175.183 176.300 -0.012 0.000 0.976 153 R CA -0.712 55.303 56.100 -0.143 0.000 0.978 153 R CB 1.697 31.703 30.300 -0.490 0.000 1.133 153 R HN 0.330 nan 8.270 nan 0.000 0.484 154 T N 3.071 117.732 114.554 0.178 0.000 2.879 154 T HA 0.363 4.712 4.350 -0.002 0.000 0.290 154 T C -2.687 172.270 174.700 0.428 0.000 0.993 154 T CA -1.563 60.687 62.100 0.250 0.000 0.975 154 T CB 2.029 70.984 68.868 0.146 0.000 0.981 154 T HN 0.464 nan 8.240 nan 0.000 0.439 155 P HA 0.197 nan 4.420 nan 0.000 0.268 155 P C -0.196 177.178 177.300 0.123 0.000 1.205 155 P CA -0.321 62.864 63.100 0.142 0.000 0.771 155 P CB 0.485 32.291 31.700 0.177 0.000 0.858 159 Q N 0.788 120.613 119.800 0.041 0.000 2.360 159 Q HA 0.122 4.461 4.340 -0.002 0.000 0.202 159 Q C 0.663 176.698 176.000 0.058 0.000 0.915 159 Q CA 0.077 55.914 55.803 0.057 0.000 0.943 159 Q CB 0.347 29.120 28.738 0.059 0.000 1.064 159 Q HN 0.563 nan 8.270 nan 0.000 0.511 160 D N 1.116 121.541 120.400 0.041 0.000 2.312 160 D HA -0.055 4.583 4.640 -0.002 0.000 0.211 160 D C 0.845 177.170 176.300 0.042 0.000 0.964 160 D CA 0.997 55.020 54.000 0.038 0.000 0.877 160 D CB 0.369 41.183 40.800 0.024 0.000 0.924 160 D HN 0.280 nan 8.370 nan 0.000 0.515 161 T N -3.635 110.941 114.554 0.036 0.000 2.901 161 T HA 0.199 4.548 4.350 -0.002 0.000 0.293 161 T C 0.675 175.415 174.700 0.067 0.000 1.084 161 T CA -0.871 61.248 62.100 0.031 0.000 1.008 161 T CB 1.832 70.676 68.868 -0.040 0.000 1.170 161 T HN -0.174 nan 8.240 nan 0.000 0.509 162 Y N 1.503 121.751 120.300 -0.086 0.000 2.133 162 Y HA 0.049 4.598 4.550 -0.002 0.000 0.287 162 Y C 2.697 178.436 175.900 -0.269 0.000 1.134 162 Y CA 1.289 59.327 58.100 -0.102 0.000 1.133 162 Y CB -0.234 38.173 38.460 -0.087 0.000 0.987 162 Y HN 0.665 nan 8.280 nan 0.000 0.502 163 R N -0.660 119.592 120.500 -0.412 0.000 2.120 163 R HA -0.110 4.229 4.340 -0.002 0.000 0.234 163 R C 2.546 178.645 176.300 -0.336 0.000 1.123 163 R CA 1.079 56.721 56.100 -0.763 0.000 0.975 163 R CB -0.838 28.704 30.300 -1.264 0.000 0.866 163 R HN 0.503 nan 8.270 nan 0.000 0.446 164 G N 0.809 109.493 108.800 -0.194 0.000 2.418 164 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.217 164 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.217 164 G C 1.359 176.236 174.900 -0.038 0.000 1.158 164 G CA 0.404 45.465 45.100 -0.065 0.000 0.771 164 G HN 0.245 nan 8.290 nan 0.000 0.545 165 R N -0.156 120.313 120.500 -0.052 0.000 2.092 165 R HA 0.097 4.436 4.340 -0.002 0.000 0.231 165 R C 2.564 178.851 176.300 -0.022 0.000 1.119 165 R CA 0.960 57.077 56.100 0.027 0.000 0.970 165 R CB -0.361 30.017 30.300 0.130 0.000 0.864 165 R HN 0.374 nan 8.270 nan 0.000 0.440 166 I N 1.258 121.624 120.570 -0.340 0.000 2.226 166 I HA -0.275 3.894 4.170 -0.002 0.000 0.245 166 I C 1.696 177.665 176.117 -0.246 0.000 1.100 166 I CA 1.035 61.987 61.300 -0.579 0.000 1.374 166 I CB -0.382 37.176 38.000 -0.736 0.000 1.057 166 I HN 0.164 nan 8.210 nan 0.000 0.413 167 N N 1.250 119.927 118.700 -0.039 0.000 2.069 167 N HA -0.155 4.583 4.740 -0.002 0.000 0.191 167 N C 1.902 177.279 175.510 -0.220 0.000 1.031 167 N CA 1.522 54.583 53.050 0.019 0.000 0.852 167 N CB -0.374 38.300 38.487 0.312 0.000 1.018 167 N HN 0.341 nan 8.380 nan 0.000 0.423 168 I N 0.421 120.952 120.570 -0.065 0.000 2.226 168 I HA -0.161 4.008 4.170 -0.002 0.000 0.245 168 I C 2.418 178.500 176.117 -0.059 0.000 1.100 168 I CA 1.280 62.555 61.300 -0.042 0.000 1.374 168 I CB -0.670 37.344 38.000 0.023 0.000 1.057 168 I HN 0.153 nan 8.210 nan 0.000 0.413 169 G N 1.241 110.064 108.800 0.037 0.000 2.421 169 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.216 169 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.216 169 G C 1.693 176.607 174.900 0.023 0.000 1.171 169 G CA 0.620 45.807 45.100 0.146 0.000 0.775 169 G HN 0.306 nan 8.290 nan 0.000 0.543 170 I N 0.764 121.242 120.570 -0.152 0.000 2.315 170 I HA -0.147 4.022 4.170 -0.002 0.000 0.248 170 I C 2.960 178.840 176.117 -0.395 0.000 1.117 170 I CA 1.273 62.382 61.300 -0.318 0.000 1.404 170 I CB -0.493 37.098 38.000 -0.682 0.000 1.071 170 I HN 0.106 nan 8.210 nan 0.000 0.419 171 T N 0.241 114.460 114.554 -0.557 0.000 2.684 171 T HA -0.198 4.151 4.350 -0.002 0.000 0.267 171 T C 1.922 176.547 174.700 -0.125 0.000 1.036 171 T CA 1.224 63.128 62.100 -0.327 0.000 1.148 171 T CB -0.166 68.566 68.868 -0.227 0.000 0.863 171 T HN 0.288 nan 8.240 nan 0.000 0.436 172 Q N 0.605 120.348 119.800 -0.095 0.000 2.124 172 Q HA 0.070 4.408 4.340 -0.002 0.000 0.202 172 Q C 2.485 178.472 176.000 -0.022 0.000 0.977 172 Q CA 0.997 56.770 55.803 -0.050 0.000 0.850 172 Q CB -0.669 28.048 28.738 -0.035 0.000 0.901 172 Q HN 0.494 nan 8.270 nan 0.000 0.429 173 L N 0.431 121.664 121.223 0.017 0.000 2.017 173 L HA -0.198 4.141 4.340 -0.002 0.000 0.208 173 L C 2.400 179.352 176.870 0.137 0.000 1.073 173 L CA 1.333 56.251 54.840 0.129 0.000 0.745 173 L CB -0.260 41.867 42.059 0.114 0.000 0.894 173 L HN 0.153 nan 8.230 nan 0.000 0.432 174 K N -0.205 120.229 120.400 0.056 0.000 2.155 174 K HA -0.143 4.176 4.320 -0.002 0.000 0.203 174 K C 2.109 178.726 176.600 0.028 0.000 1.052 174 K CA 1.035 57.362 56.287 0.066 0.000 0.948 174 K CB 0.043 32.581 32.500 0.064 0.000 0.728 174 K HN 0.241 nan 8.250 nan 0.000 0.448 175 K N 0.622 121.013 120.400 -0.015 0.000 2.103 175 K HA -0.039 4.280 4.320 -0.002 0.000 0.204 175 K C 2.001 178.527 176.600 -0.124 0.000 1.052 175 K CA 0.926 57.184 56.287 -0.048 0.000 0.945 175 K CB 0.053 32.523 32.500 -0.050 0.000 0.722 175 K HN 0.061 nan 8.250 nan 0.000 0.443 176 L N -0.689 120.406 121.223 -0.214 0.000 2.095 176 L HA -0.009 4.329 4.340 -0.002 0.000 0.204 176 L C 0.488 176.928 176.870 -0.717 0.000 1.080 176 L CA 0.781 55.302 54.840 -0.533 0.000 0.759 176 L CB 0.154 41.752 42.059 -0.769 0.000 0.914 176 L HN 0.049 nan 8.230 nan 0.000 0.439 177 F N -0.331 119.615 119.950 -0.006 0.000 2.597 177 F HA 0.297 4.823 4.527 -0.002 0.000 0.336 177 F C -1.503 174.308 175.800 0.019 0.000 1.432 177 F CA -2.050 55.955 58.000 0.009 0.000 1.120 177 F CB -0.071 38.937 39.000 0.014 0.000 1.253 177 F HN -0.131 nan 8.300 nan 0.000 0.546 178 P HA -0.171 nan 4.420 nan 0.000 0.219 178 P C 0.574 177.913 177.300 0.065 0.000 1.146 178 P CA 1.557 64.700 63.100 0.071 0.000 0.808 178 P CB 0.243 31.959 31.700 0.026 0.000 0.779 179 D N -1.859 118.599 120.400 0.096 0.000 2.424 179 D HA 0.076 4.714 4.640 -0.002 0.000 0.220 179 D C 0.346 176.762 176.300 0.194 0.000 1.150 179 D CA -0.120 53.929 54.000 0.082 0.000 0.831 179 D CB 0.098 40.944 40.800 0.077 0.000 0.981 179 D HN 0.005 nan 8.370 nan 0.000 0.500 180 K N 0.167 120.699 120.400 0.220 0.000 2.211 180 K HA 0.358 4.677 4.320 -0.002 0.000 0.237 180 K C -0.191 176.580 176.600 0.284 0.000 1.002 180 K CA -0.925 55.508 56.287 0.244 0.000 0.885 180 K CB 1.222 33.797 32.500 0.125 0.000 1.136 180 K HN -0.033 nan 8.250 nan 0.000 0.448 181 Q N 1.734 121.655 119.800 0.201 0.000 2.337 181 Q HA 0.338 4.677 4.340 -0.002 0.000 0.255 181 Q C -1.052 175.014 176.000 0.110 0.000 0.997 181 Q CA 0.209 56.127 55.803 0.192 0.000 0.925 181 Q CB 0.042 28.749 28.738 -0.051 0.000 1.212 181 Q HN 0.464 nan 8.270 nan 0.000 0.436 182 I N 4.590 125.251 120.570 0.151 0.000 2.406 182 I HA 0.471 4.639 4.170 -0.002 0.000 0.290 182 I C -0.869 175.342 176.117 0.156 0.000 0.999 182 I CA -1.189 60.183 61.300 0.119 0.000 1.124 182 I CB 1.850 39.913 38.000 0.104 0.000 1.289 182 I HN 0.294 nan 8.210 nan 0.000 0.441 183 V N 6.721 126.727 119.914 0.153 0.000 2.656 183 V HA 0.494 4.613 4.120 -0.002 0.000 0.307 183 V C -0.102 176.058 176.094 0.110 0.000 1.051 183 V CA -0.679 61.704 62.300 0.138 0.000 0.893 183 V CB 2.229 34.132 31.823 0.132 0.000 0.999 183 V HN 0.486 nan 8.190 nan 0.000 0.426 184 L N 4.818 126.119 121.223 0.131 0.000 2.322 184 L HA 0.638 4.977 4.340 -0.002 0.000 0.279 184 L C -0.739 176.197 176.870 0.111 0.000 1.036 184 L CA -0.515 54.432 54.840 0.179 0.000 0.807 184 L CB 1.493 43.712 42.059 0.267 0.000 1.226 184 L HN 0.387 nan 8.230 nan 0.000 0.433 185 L N 1.781 123.073 121.223 0.115 0.000 2.346 185 L HA 0.474 4.812 4.340 -0.002 0.000 0.276 185 L C 0.330 177.371 176.870 0.285 0.000 1.006 185 L CA -0.693 54.143 54.840 -0.007 0.000 0.817 185 L CB 2.144 43.885 42.059 -0.530 0.000 1.272 185 L HN 0.644 nan 8.230 nan 0.000 0.421 186 T N 0.117 114.853 114.554 0.303 0.000 2.913 186 T HA 0.378 4.727 4.350 -0.002 0.000 0.297 186 T C -2.501 172.516 174.700 0.527 0.000 1.029 186 T CA -1.707 60.627 62.100 0.391 0.000 1.104 186 T CB 0.932 69.976 68.868 0.293 0.000 0.964 186 T HN 0.223 nan 8.240 nan 0.000 0.532 187 P HA 0.190 nan 4.420 nan 0.000 0.267 187 P C -0.219 177.290 177.300 0.348 0.000 1.200 187 P CA -0.333 63.018 63.100 0.418 0.000 0.772 187 P CB 0.361 32.220 31.700 0.265 0.000 0.855 188 L N 2.380 123.820 121.223 0.363 0.000 2.456 188 L HA 0.235 4.574 4.340 -0.002 0.000 0.257 188 L C 1.106 178.083 176.870 0.179 0.000 1.162 188 L CA -0.588 54.434 54.840 0.303 0.000 0.808 188 L CB -0.042 42.236 42.059 0.364 0.000 1.136 188 L HN 0.465 nan 8.230 nan 0.000 0.466 189 H N 0.812 119.961 119.070 0.132 0.000 2.836 189 H HA 0.293 4.847 4.556 -0.002 0.000 0.368 189 H C -0.375 174.975 175.328 0.036 0.000 1.164 189 H CA 0.293 56.372 56.048 0.052 0.000 1.425 189 H CB 0.519 30.297 29.762 0.026 0.000 1.414 189 H HN 0.411 nan 8.280 nan 0.000 0.614 190 R N 0.310 120.834 120.500 0.040 0.000 2.668 190 R HA 0.643 4.982 4.340 -0.002 0.000 0.272 190 R C -1.071 175.183 176.300 -0.075 0.000 1.019 190 R CA -0.951 55.124 56.100 -0.042 0.000 0.894 190 R CB 1.881 32.184 30.300 0.004 0.000 1.228 190 R HN 0.509 nan 8.270 nan 0.000 0.460 191 S N 1.008 116.622 115.700 -0.142 0.000 2.786 191 S HA 0.594 5.063 4.470 -0.002 0.000 0.302 191 S C -0.496 174.078 174.600 -0.043 0.000 1.080 191 S CA -0.909 57.238 58.200 -0.089 0.000 0.925 191 S CB 0.565 63.673 63.200 -0.153 0.000 1.325 191 S HN 0.530 nan 8.310 nan 0.000 0.576 192 L N 1.144 122.346 121.223 -0.034 0.000 2.483 192 L HA 0.734 5.073 4.340 -0.002 0.000 0.275 192 L C -0.198 176.614 176.870 -0.096 0.000 1.220 192 L CA 0.013 54.827 54.840 -0.045 0.000 0.833 192 L CB -0.456 41.574 42.059 -0.049 0.000 1.102 192 L HN 0.584 nan 8.230 nan 0.000 0.490 193 A N 1.923 124.642 122.820 -0.168 0.000 2.488 193 A HA 0.650 4.968 4.320 -0.002 0.000 0.298 193 A C -1.132 176.157 177.584 -0.492 0.000 1.044 193 A CA -0.611 51.191 52.037 -0.392 0.000 0.693 193 A CB 1.220 19.927 19.000 -0.489 0.000 1.272 193 A HN 0.787 nan 8.150 nan 0.000 0.402 194 N N 2.189 120.575 118.700 -0.523 0.000 2.617 194 N HA 0.415 5.154 4.740 -0.002 0.000 0.263 194 N C -0.912 174.484 175.510 -0.191 0.000 1.074 194 N CA -0.424 52.478 53.050 -0.246 0.000 0.841 194 N CB 0.514 39.012 38.487 0.018 0.000 1.221 194 N HN 0.520 nan 8.380 nan 0.000 0.529 195 F N 0.946 120.988 119.950 0.153 0.000 2.731 195 F HA 0.428 4.954 4.527 -0.002 0.000 0.298 195 F C 1.589 177.438 175.800 0.081 0.000 1.106 195 F CA 0.037 58.114 58.000 0.128 0.000 1.329 195 F CB 0.959 40.025 39.000 0.110 0.000 1.100 195 F HN 0.481 nan 8.300 nan 0.000 0.592 196 G N -0.570 108.354 108.800 0.206 0.000 2.313 196 G HA2 0.006 3.965 3.960 -0.002 0.000 0.296 196 G HA3 0.006 3.965 3.960 -0.002 0.000 0.296 196 G C -0.822 174.132 174.900 0.091 0.000 1.356 196 G CA -0.634 44.545 45.100 0.132 0.000 0.833 196 G HN -0.198 nan 8.290 nan 0.000 0.552 197 D N -0.307 120.132 120.400 0.064 0.000 2.190 197 D HA -0.069 4.570 4.640 -0.002 0.000 0.200 197 D C 1.772 178.094 176.300 0.038 0.000 0.992 197 D CA 1.175 55.202 54.000 0.044 0.000 0.854 197 D CB 0.231 41.051 40.800 0.033 0.000 0.936 197 D HN 0.448 nan 8.370 nan 0.000 0.462 198 K N -0.347 120.081 120.400 0.046 0.000 2.399 198 K HA 0.098 4.417 4.320 -0.002 0.000 0.204 198 K C 0.237 176.869 176.600 0.053 0.000 1.023 198 K CA -0.197 56.112 56.287 0.038 0.000 1.127 198 K CB 0.700 33.218 32.500 0.030 0.000 0.856 198 K HN -0.136 nan 8.250 nan 0.000 0.514 199 N N 1.119 119.870 118.700 0.085 0.000 2.690 199 N HA 0.131 4.870 4.740 -0.002 0.000 0.255 199 N C -1.935 173.641 175.510 0.111 0.000 1.195 199 N CA -0.239 52.890 53.050 0.132 0.000 0.790 199 N CB 1.167 39.788 38.487 0.223 0.000 1.216 199 N HN -0.246 nan 8.380 nan 0.000 0.528 200 V N 3.055 122.991 119.914 0.036 0.000 2.483 200 V HA 0.434 4.553 4.120 -0.002 0.000 0.297 200 V C -0.499 175.570 176.094 -0.042 0.000 1.027 200 V CA -0.685 61.597 62.300 -0.030 0.000 0.855 200 V CB 1.776 33.576 31.823 -0.038 0.000 0.995 200 V HN 0.400 nan 8.190 nan 0.000 0.424 201 Q N 5.760 125.523 119.800 -0.062 0.000 2.368 201 Q HA 0.419 4.757 4.340 -0.002 0.000 0.263 201 Q C -2.657 173.326 176.000 -0.028 0.000 1.009 201 Q CA -1.837 53.949 55.803 -0.029 0.000 0.818 201 Q CB 2.293 31.050 28.738 0.032 0.000 1.239 201 Q HN 0.458 nan 8.270 nan 0.000 0.464 202 P HA -0.105 nan 4.420 nan 0.000 0.268 202 P C -0.678 176.716 177.300 0.157 0.000 1.208 202 P CA -0.151 62.938 63.100 -0.018 0.000 0.777 202 P CB 0.506 32.095 31.700 -0.186 0.000 0.875 203 D N 0.038 120.578 120.400 0.233 0.000 2.369 203 D HA -0.067 4.572 4.640 -0.002 0.000 0.241 203 D C 0.825 177.287 176.300 0.269 0.000 1.271 203 D CA -0.249 53.871 54.000 0.201 0.000 0.942 203 D CB -0.023 40.858 40.800 0.135 0.000 1.129 203 D HN 0.524 nan 8.370 nan 0.000 0.476 204 E N -1.094 119.185 120.200 0.131 0.000 2.526 204 E HA -0.105 4.244 4.350 -0.002 0.000 0.198 204 E C 0.864 177.524 176.600 0.100 0.000 1.091 204 E CA 0.446 56.901 56.400 0.092 0.000 0.880 204 E CB -0.380 29.294 29.700 -0.044 0.000 0.873 204 E HN 0.397 nan 8.360 nan 0.000 0.527 205 S N -0.562 115.156 115.700 0.030 0.000 2.558 205 S HA 0.007 4.476 4.470 -0.002 0.000 0.217 205 S C -0.036 174.514 174.600 -0.084 0.000 0.975 205 S CA -0.424 57.699 58.200 -0.129 0.000 0.912 205 S CB -0.349 62.662 63.200 -0.316 0.000 0.776 205 S HN 0.268 nan 8.310 nan 0.000 0.526 206 Y N 2.154 122.609 120.300 0.258 0.000 2.387 206 Y HA 0.510 5.058 4.550 -0.002 0.000 0.336 206 Y C 0.683 176.722 175.900 0.231 0.000 1.067 206 Y CA -1.171 57.068 58.100 0.231 0.000 1.114 206 Y CB 0.989 39.524 38.460 0.126 0.000 1.208 206 Y HN 0.113 nan 8.280 nan 0.000 0.458 207 Q N 2.081 121.964 119.800 0.139 0.000 2.382 207 Q HA 0.137 4.476 4.340 -0.002 0.000 0.229 207 Q C -0.119 175.907 176.000 0.042 0.000 1.006 207 Q CA -0.709 55.035 55.803 -0.099 0.000 0.916 207 Q CB 0.665 29.184 28.738 -0.364 0.000 1.235 207 Q HN 0.732 nan 8.270 nan 0.000 0.512 208 N N -0.705 117.981 118.700 -0.023 0.000 2.443 208 N HA 0.090 4.828 4.740 -0.002 0.000 0.294 208 N C 0.983 176.416 175.510 -0.129 0.000 1.289 208 N CA 0.030 52.956 53.050 -0.208 0.000 0.966 208 N CB -0.438 37.744 38.487 -0.509 0.000 1.122 208 N HN 0.579 nan 8.380 nan 0.000 0.569 209 G N -1.544 107.169 108.800 -0.146 0.000 2.509 209 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.218 209 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.218 209 G C 0.914 175.777 174.900 -0.061 0.000 1.124 209 G CA 1.002 46.047 45.100 -0.091 0.000 0.776 209 G HN 0.856 nan 8.290 nan 0.000 0.547 210 C N -1.500 117.769 119.300 -0.051 0.000 2.668 210 C HA 0.663 5.121 4.460 -0.002 0.000 0.301 210 C C 1.655 176.629 174.990 -0.027 0.000 1.351 210 C CA -0.648 58.355 59.018 -0.025 0.000 1.757 210 C CB -0.935 26.804 27.740 -0.001 0.000 2.179 210 C HN 1.023 nan 8.230 nan 0.000 0.586 211 G N 1.087 109.857 108.800 -0.050 0.000 2.246 211 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.273 211 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.273 211 G C -0.431 174.406 174.900 -0.105 0.000 1.055 211 G CA 0.366 45.417 45.100 -0.082 0.000 0.851 211 G HN 0.712 nan 8.290 nan 0.000 0.500 212 E N -1.097 119.073 120.200 -0.049 0.000 2.288 212 E HA 0.558 4.906 4.350 -0.002 0.000 0.268 212 E C -0.612 176.065 176.600 0.127 0.000 0.885 212 E CA -0.858 55.555 56.400 0.022 0.000 0.767 212 E CB 1.483 31.263 29.700 0.134 0.000 1.220 212 E HN 0.182 nan 8.360 nan 0.000 0.427 213 Y N 0.694 121.134 120.300 0.234 0.000 2.326 213 Y HA 0.077 4.626 4.550 -0.002 0.000 0.324 213 Y C 1.676 177.681 175.900 0.175 0.000 1.291 213 Y CA -0.407 57.815 58.100 0.204 0.000 1.348 213 Y CB 0.469 38.971 38.460 0.070 0.000 1.294 213 Y HN 0.530 nan 8.280 nan 0.000 0.525 214 I N 1.196 121.743 120.570 -0.039 0.000 2.423 214 I HA -0.283 3.886 4.170 -0.002 0.000 0.254 214 I C 1.337 177.485 176.117 0.052 0.000 1.151 214 I CA 1.516 62.620 61.300 -0.326 0.000 1.421 214 I CB -0.590 36.999 38.000 -0.685 0.000 1.079 214 I HN 0.685 nan 8.210 nan 0.000 0.431 215 D N 1.271 121.706 120.400 0.057 0.000 2.157 215 D HA -0.268 4.371 4.640 -0.002 0.000 0.191 215 D C 2.290 178.630 176.300 0.067 0.000 1.004 215 D CA 1.936 55.966 54.000 0.051 0.000 0.854 215 D CB -0.609 40.226 40.800 0.058 0.000 0.936 215 D HN 0.516 nan 8.370 nan 0.000 0.446 216 A N -0.363 122.479 122.820 0.038 0.000 1.978 216 A HA -0.202 4.117 4.320 -0.002 0.000 0.220 216 A C 1.848 179.294 177.584 -0.231 0.000 1.170 216 A CA 1.202 53.160 52.037 -0.131 0.000 0.636 216 A CB -0.948 17.878 19.000 -0.290 0.000 0.810 216 A HN 0.351 nan 8.150 nan 0.000 0.448 217 Y N -1.206 119.073 120.300 -0.035 0.000 2.475 217 Y HA -0.001 4.548 4.550 -0.002 0.000 0.289 217 Y C 2.378 178.395 175.900 0.195 0.000 1.121 217 Y CA 0.888 58.932 58.100 -0.094 0.000 1.257 217 Y CB -0.172 38.103 38.460 -0.309 0.000 1.026 217 Y HN 0.104 nan 8.280 nan 0.000 0.555 218 V N -0.404 119.654 119.914 0.240 0.000 2.346 218 V HA -0.201 3.918 4.120 -0.002 0.000 0.244 218 V C 2.154 178.375 176.094 0.212 0.000 1.037 218 V CA 1.397 63.830 62.300 0.221 0.000 1.029 218 V CB -0.415 31.479 31.823 0.119 0.000 0.663 218 V HN 0.285 nan 8.190 nan 0.000 0.454 219 Q N 0.207 120.104 119.800 0.162 0.000 2.124 219 Q HA -0.117 4.221 4.340 -0.002 0.000 0.202 219 Q C 2.393 178.525 176.000 0.221 0.000 0.977 219 Q CA 1.862 57.761 55.803 0.159 0.000 0.850 219 Q CB -0.795 28.013 28.738 0.117 0.000 0.901 219 Q HN 0.632 nan 8.270 nan 0.000 0.429 220 A N 0.692 123.669 122.820 0.262 0.000 1.933 220 A HA -0.142 4.177 4.320 -0.002 0.000 0.218 220 A C 2.169 179.979 177.584 0.377 0.000 1.175 220 A CA 1.073 53.342 52.037 0.387 0.000 0.628 220 A CB -0.607 18.555 19.000 0.269 0.000 0.814 220 A HN 0.323 nan 8.150 nan 0.000 0.444 221 I N -0.639 120.094 120.570 0.271 0.000 2.315 221 I HA -0.246 3.922 4.170 -0.002 0.000 0.248 221 I C 2.405 178.632 176.117 0.183 0.000 1.117 221 I CA 1.392 62.812 61.300 0.199 0.000 1.404 221 I CB -0.240 37.925 38.000 0.275 0.000 1.071 221 I HN 0.297 nan 8.210 nan 0.000 0.419 222 K N 0.820 121.330 120.400 0.183 0.000 2.057 222 K HA -0.186 4.133 4.320 -0.002 0.000 0.207 222 K C 1.915 178.572 176.600 0.094 0.000 1.049 222 K CA 1.450 57.819 56.287 0.137 0.000 0.931 222 K CB -0.183 32.395 32.500 0.129 0.000 0.714 222 K HN 0.385 nan 8.250 nan 0.000 0.440 223 E N 0.737 121.003 120.200 0.109 0.000 2.153 223 E HA -0.157 4.192 4.350 -0.002 0.000 0.194 223 E C 1.952 178.451 176.600 -0.168 0.000 0.988 223 E CA 0.851 57.256 56.400 0.008 0.000 0.811 223 E CB -0.124 29.647 29.700 0.118 0.000 0.746 223 E HN 0.323 nan 8.360 nan 0.000 0.466 224 A N 1.394 124.152 122.820 -0.104 0.000 2.070 224 A HA -0.091 4.227 4.320 -0.002 0.000 0.220 224 A C 2.330 179.917 177.584 0.004 0.000 1.159 224 A CA 1.431 53.394 52.037 -0.122 0.000 0.656 224 A CB -1.012 18.021 19.000 0.055 0.000 0.800 224 A HN 0.359 nan 8.150 nan 0.000 0.453 225 G N 0.262 109.076 108.800 0.023 0.000 2.491 225 G HA2 -0.323 3.635 3.960 -0.002 0.000 0.218 225 G HA3 -0.323 3.635 3.960 -0.002 0.000 0.218 225 G C 1.428 176.339 174.900 0.018 0.000 1.180 225 G CA 1.302 46.433 45.100 0.051 0.000 0.774 225 G HN 0.689 nan 8.290 nan 0.000 0.562 226 N N -0.170 118.505 118.700 -0.041 0.000 2.333 226 N HA 0.114 4.852 4.740 -0.002 0.000 0.178 226 N C 2.190 177.619 175.510 -0.134 0.000 1.018 226 N CA 0.258 53.268 53.050 -0.066 0.000 0.882 226 N CB -0.011 38.434 38.487 -0.069 0.000 0.984 226 N HN 0.304 nan 8.380 nan 0.000 0.434 227 I N -0.821 119.603 120.570 -0.243 0.000 2.226 227 I HA -0.216 3.953 4.170 -0.002 0.000 0.245 227 I C 1.127 176.955 176.117 -0.483 0.000 1.100 227 I CA 1.370 62.418 61.300 -0.421 0.000 1.374 227 I CB -0.079 37.460 38.000 -0.768 0.000 1.057 227 I HN 0.296 nan 8.210 nan 0.000 0.413 228 W N 0.121 121.344 121.300 -0.129 0.000 2.993 228 W HA 0.352 5.011 4.660 -0.002 0.000 0.290 228 W C 1.127 177.636 176.519 -0.017 0.000 1.203 228 W CA 0.523 57.836 57.345 -0.054 0.000 1.582 228 W CB 0.453 29.884 29.460 -0.048 0.000 1.033 228 W HN 0.125 nan 8.180 nan 0.000 0.594 229 G N 2.593 111.480 108.800 0.144 0.000 2.546 229 G HA2 -0.228 3.730 3.960 -0.002 0.000 0.285 229 G HA3 -0.228 3.730 3.960 -0.002 0.000 0.285 229 G C -0.789 174.193 174.900 0.138 0.000 1.105 229 G CA -0.095 45.069 45.100 0.106 0.000 1.189 229 G HN 0.274 nan 8.290 nan 0.000 0.534 230 I N 1.361 122.012 120.570 0.135 0.000 2.775 230 I HA 0.594 4.763 4.170 -0.002 0.000 0.295 230 I C -2.261 173.930 176.117 0.125 0.000 1.287 230 I CA -2.653 58.730 61.300 0.140 0.000 1.029 230 I CB 2.685 40.784 38.000 0.165 0.000 1.282 230 I HN 0.091 nan 8.210 nan 0.000 0.426 231 P HA 0.233 nan 4.420 nan 0.000 0.275 231 P C -1.357 176.013 177.300 0.118 0.000 1.228 231 P CA -0.163 63.009 63.100 0.120 0.000 0.786 231 P CB 1.527 33.310 31.700 0.138 0.000 0.927 232 V N 4.006 123.982 119.914 0.103 0.000 2.577 232 V HA 0.352 4.471 4.120 -0.002 0.000 0.303 232 V C 0.274 176.418 176.094 0.083 0.000 1.042 232 V CA -0.584 61.778 62.300 0.104 0.000 0.872 232 V CB 1.941 33.835 31.823 0.118 0.000 0.998 232 V HN 0.410 nan 8.190 nan 0.000 0.423 233 I N 3.189 123.794 120.570 0.058 0.000 2.312 233 I HA 0.285 4.453 4.170 -0.002 0.000 0.290 233 I C 0.020 176.203 176.117 0.110 0.000 1.008 233 I CA -0.318 61.013 61.300 0.051 0.000 1.226 233 I CB 1.371 39.348 38.000 -0.038 0.000 1.371 233 I HN 0.568 nan 8.210 nan 0.000 0.468 234 D N 6.061 126.544 120.400 0.137 0.000 2.662 234 D HA -0.034 4.604 4.640 -0.002 0.000 0.228 234 D C 1.079 177.515 176.300 0.226 0.000 1.093 234 D CA 0.161 54.264 54.000 0.170 0.000 1.075 234 D CB -0.007 40.872 40.800 0.131 0.000 1.122 234 D HN 0.317 nan 8.370 nan 0.000 0.475 235 F N 1.931 121.893 119.950 0.019 0.000 2.192 235 F HA -0.204 4.321 4.527 -0.002 0.000 0.301 235 F C 2.142 177.983 175.800 0.068 0.000 1.079 235 F CA 1.046 59.034 58.000 -0.019 0.000 1.303 235 F CB -0.355 38.562 39.000 -0.139 0.000 1.024 235 F HN 0.407 nan 8.300 nan 0.000 0.494 236 N N 0.183 119.035 118.700 0.254 0.000 2.137 236 N HA -0.200 4.539 4.740 -0.002 0.000 0.190 236 N C 1.708 177.341 175.510 0.205 0.000 1.017 236 N CA 1.601 54.782 53.050 0.218 0.000 0.859 236 N CB -0.024 38.566 38.487 0.173 0.000 1.002 236 N HN 0.373 nan 8.380 nan 0.000 0.428 237 A N 0.569 123.471 122.820 0.138 0.000 1.909 237 A HA 0.070 4.389 4.320 -0.002 0.000 0.209 237 A C 2.351 179.941 177.584 0.010 0.000 1.247 237 A CA 0.894 52.983 52.037 0.087 0.000 0.660 237 A CB -0.885 18.167 19.000 0.087 0.000 0.910 237 A HN 0.195 nan 8.150 nan 0.000 0.465 238 V N -0.392 119.528 119.914 0.011 0.000 2.568 238 V HA -0.207 3.911 4.120 -0.002 0.000 0.253 238 V C 2.331 178.351 176.094 -0.124 0.000 1.072 238 V CA 2.705 64.990 62.300 -0.026 0.000 1.084 238 V CB -2.218 29.627 31.823 0.035 0.000 0.676 238 V HN 0.675 nan 8.190 nan 0.000 0.469 239 T N -2.064 112.335 114.554 -0.259 0.000 2.915 239 T HA 0.293 4.642 4.350 -0.002 0.000 0.269 239 T C 1.419 175.958 174.700 -0.269 0.000 1.071 239 T CA 1.015 62.880 62.100 -0.392 0.000 1.132 239 T CB -1.012 67.477 68.868 -0.632 0.000 0.878 239 T HN 1.941 nan 8.240 nan 0.000 0.479 246 E N 1.808 121.996 120.200 -0.021 0.000 2.147 246 E HA -0.299 4.050 4.350 -0.002 0.000 0.199 246 E C 1.347 177.946 176.600 -0.001 0.000 1.005 246 E CA 2.057 58.447 56.400 -0.016 0.000 0.810 246 E CB 0.296 29.983 29.700 -0.022 0.000 0.736 246 E HN 0.818 nan 8.360 nan 0.000 0.460 247 E N 0.713 120.913 120.200 -0.001 0.000 2.265 247 E HA -0.141 4.208 4.350 -0.002 0.000 0.196 247 E C 1.510 178.117 176.600 0.013 0.000 0.996 247 E CA 0.797 57.196 56.400 -0.003 0.000 0.832 247 E CB -0.025 29.671 29.700 -0.006 0.000 0.756 247 E HN 0.303 nan 8.360 nan 0.000 0.491 248 Q N -0.290 119.549 119.800 0.066 0.000 2.365 248 Q HA 0.130 4.468 4.340 -0.002 0.000 0.203 248 Q C 1.233 177.388 176.000 0.258 0.000 0.929 248 Q CA -0.027 55.878 55.803 0.171 0.000 0.948 248 Q CB 0.251 29.139 28.738 0.249 0.000 1.043 248 Q HN 0.336 nan 8.270 nan 0.000 0.505 249 L N 1.000 122.315 121.223 0.153 0.000 2.622 249 L HA -0.080 4.258 4.340 -0.002 0.000 0.233 249 L C 2.105 179.082 176.870 0.178 0.000 1.156 249 L CA 0.414 55.387 54.840 0.221 0.000 0.866 249 L CB -0.397 41.713 42.059 0.086 0.000 0.980 249 L HN 0.372 nan 8.230 nan 0.000 0.448 250 I N -4.383 116.185 120.570 -0.003 0.000 2.756 250 I HA -0.248 3.921 4.170 -0.002 0.000 0.262 250 I C 1.510 177.509 176.117 -0.198 0.000 1.225 250 I CA 1.405 62.606 61.300 -0.165 0.000 1.472 250 I CB -0.505 37.285 38.000 -0.350 0.000 1.094 250 I HN 0.095 nan 8.210 nan 0.000 0.454 251 Y N 0.418 120.776 120.300 0.096 0.000 2.457 251 Y HA 0.396 4.945 4.550 -0.002 0.000 0.263 251 Y C 0.212 175.893 175.900 -0.365 0.000 1.164 251 Y CA -0.586 57.449 58.100 -0.108 0.000 1.274 251 Y CB -0.159 38.197 38.460 -0.174 0.000 1.097 251 Y HN 0.028 nan 8.280 nan 0.000 0.523 252 F N -2.937 117.128 119.950 0.191 0.000 2.556 252 F HA 0.233 4.759 4.527 -0.002 0.000 0.327 252 F C 0.891 176.793 175.800 0.171 0.000 1.059 252 F CA -1.447 56.677 58.000 0.206 0.000 0.953 252 F CB 0.735 39.845 39.000 0.183 0.000 1.227 252 F HN -0.235 nan 8.300 nan 0.000 0.478 253 Y N 0.441 120.888 120.300 0.245 0.000 2.128 253 Y HA -0.150 4.399 4.550 -0.002 0.000 0.284 253 Y C 0.694 176.626 175.900 0.053 0.000 1.154 253 Y CA 1.852 59.996 58.100 0.073 0.000 1.149 253 Y CB 0.196 38.626 38.460 -0.050 0.000 0.976 253 Y HN 0.380 nan 8.280 nan 0.000 0.505 254 D N -1.377 119.129 120.400 0.177 0.000 2.479 254 D HA 0.297 4.936 4.640 -0.002 0.000 0.246 254 D C 0.483 176.860 176.300 0.129 0.000 1.336 254 D CA 0.407 54.469 54.000 0.103 0.000 0.967 254 D CB 1.650 42.601 40.800 0.250 0.000 1.275 254 D HN 0.243 nan 8.370 nan 0.000 0.577 255 A N 2.575 125.433 122.820 0.063 0.000 2.024 255 A HA -0.023 4.296 4.320 -0.002 0.000 0.220 255 A C 1.767 179.341 177.584 -0.017 0.000 1.164 255 A CA 2.009 54.064 52.037 0.029 0.000 0.643 255 A CB -0.128 18.876 19.000 0.006 0.000 0.806 255 A HN 0.567 nan 8.150 nan 0.000 0.451 256 G N -3.150 105.646 108.800 -0.008 0.000 2.608 256 G HA2 0.227 4.185 3.960 -0.002 0.000 0.210 256 G HA3 0.227 4.185 3.960 -0.002 0.000 0.210 256 G C 1.025 175.635 174.900 -0.484 0.000 1.139 256 G CA 0.719 45.679 45.100 -0.234 0.000 0.812 256 G HN 0.537 nan 8.290 nan 0.000 0.529 257 Y N -0.809 119.507 120.300 0.028 0.000 2.499 257 Y HA 0.356 4.905 4.550 -0.002 0.000 0.253 257 Y C -0.271 175.625 175.900 -0.007 0.000 1.105 257 Y CA -0.798 57.306 58.100 0.006 0.000 1.240 257 Y CB 1.268 39.762 38.460 0.057 0.000 1.289 257 Y HN 0.048 nan 8.280 nan 0.000 0.534 258 D N 0.448 120.990 120.400 0.237 0.000 2.328 258 D HA 0.264 4.903 4.640 -0.002 0.000 0.243 258 D C -0.285 176.190 176.300 0.291 0.000 1.324 258 D CA -0.228 53.954 54.000 0.304 0.000 0.966 258 D CB 0.617 41.824 40.800 0.679 0.000 1.324 258 D HN 0.159 nan 8.370 nan 0.000 0.549 259 R N 2.330 122.903 120.500 0.122 0.000 2.609 259 R HA 0.192 4.530 4.340 -0.002 0.000 0.326 259 R C 1.043 177.304 176.300 -0.066 0.000 1.090 259 R CA -0.174 55.924 56.100 -0.002 0.000 1.072 259 R CB 0.785 31.002 30.300 -0.140 0.000 1.330 259 R HN 0.254 nan 8.270 nan 0.000 0.572 260 L N -1.065 120.265 121.223 0.179 0.000 2.433 260 L HA 0.242 4.581 4.340 -0.002 0.000 0.200 260 L C 0.055 177.112 176.870 0.312 0.000 1.059 260 L CA 1.039 55.958 54.840 0.131 0.000 0.835 260 L CB 0.269 42.314 42.059 -0.024 0.000 1.076 260 L HN 0.062 nan 8.230 nan 0.000 0.481 261 H N 1.175 120.581 119.070 0.561 0.000 2.620 261 H HA 0.360 4.915 4.556 -0.002 0.000 0.313 261 H C -2.289 173.285 175.328 0.411 0.000 1.075 261 H CA -2.006 54.314 56.048 0.453 0.000 1.397 261 H CB 0.401 30.420 29.762 0.428 0.000 1.446 261 H HN 0.139 nan 8.280 nan 0.000 0.493 262 P HA -0.024 nan 4.420 nan 0.000 0.272 262 P C -0.467 176.906 177.300 0.121 0.000 1.223 262 P CA -0.338 62.682 63.100 -0.133 0.000 0.784 262 P CB 0.773 32.356 31.700 -0.196 0.000 0.923 263 D N -0.349 120.109 120.400 0.096 0.000 2.511 263 D HA 0.116 4.754 4.640 -0.002 0.000 0.276 263 D C 0.978 177.367 176.300 0.149 0.000 1.220 263 D CA -0.295 53.828 54.000 0.205 0.000 1.077 263 D CB -0.984 39.907 40.800 0.152 0.000 1.126 263 D HN 0.139 nan 8.370 nan 0.000 0.583 264 T N -1.018 113.632 114.554 0.159 0.000 2.720 264 T HA -0.196 4.153 4.350 -0.002 0.000 0.268 264 T C 1.588 176.392 174.700 0.173 0.000 1.037 264 T CA 1.827 64.035 62.100 0.181 0.000 1.144 264 T CB -0.301 68.671 68.868 0.173 0.000 0.864 264 T HN 0.468 nan 8.240 nan 0.000 0.444 265 K N 0.428 120.907 120.400 0.132 0.000 2.103 265 K HA -0.103 4.215 4.320 -0.002 0.000 0.207 265 K C 2.460 179.196 176.600 0.227 0.000 1.048 265 K CA 1.468 57.840 56.287 0.142 0.000 0.930 265 K CB -0.462 32.086 32.500 0.081 0.000 0.716 265 K HN 0.391 nan 8.250 nan 0.000 0.444 266 G N 0.202 109.121 108.800 0.198 0.000 2.403 266 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.216 266 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.216 266 G C 1.336 176.204 174.900 -0.052 0.000 1.154 266 G CA 0.075 45.193 45.100 0.030 0.000 0.784 266 G HN 0.251 nan 8.290 nan 0.000 0.538 267 Q N 0.136 119.968 119.800 0.054 0.000 2.119 267 Q HA -0.080 4.259 4.340 -0.002 0.000 0.201 267 Q C 2.272 178.302 176.000 0.051 0.000 0.972 267 Q CA 1.344 57.227 55.803 0.134 0.000 0.847 267 Q CB -0.125 28.749 28.738 0.226 0.000 0.903 267 Q HN 0.729 nan 8.270 nan 0.000 0.433 268 E N 0.634 120.745 120.200 -0.149 0.000 2.072 268 E HA -0.107 4.241 4.350 -0.002 0.000 0.190 268 E C 1.114 177.623 176.600 -0.152 0.000 0.982 268 E CA 0.068 56.136 56.400 -0.555 0.000 0.803 268 E CB 0.219 29.474 29.700 -0.740 0.000 0.755 268 E HN 0.091 nan 8.360 nan 0.000 0.453 272 R N 1.015 121.755 120.500 0.401 0.000 2.096 272 R HA -0.010 4.329 4.340 -0.002 0.000 0.235 272 R C 1.951 178.386 176.300 0.226 0.000 1.127 272 R CA 2.688 58.927 56.100 0.231 0.000 0.968 272 R CB -0.906 29.412 30.300 0.030 0.000 0.861 272 R HN 0.540 nan 8.270 nan 0.000 0.440 273 T N 0.855 115.506 114.554 0.163 0.000 2.708 273 T HA -0.041 4.307 4.350 -0.002 0.000 0.266 273 T C 0.978 175.804 174.700 0.210 0.000 1.037 273 T CA 0.753 62.944 62.100 0.151 0.000 1.146 273 T CB -0.141 68.743 68.868 0.028 0.000 0.865 273 T HN 0.075 nan 8.240 nan 0.000 0.435 277 Q N 0.942 120.802 119.800 0.101 0.000 2.172 277 Q HA 0.067 4.406 4.340 -0.002 0.000 0.200 277 Q C 1.798 177.767 176.000 -0.051 0.000 0.964 277 Q CA 1.189 57.015 55.803 0.038 0.000 0.855 277 Q CB 0.154 28.920 28.738 0.046 0.000 0.918 277 Q HN 0.529 nan 8.270 nan 0.000 0.444 278 L N 0.477 121.601 121.223 -0.164 0.000 2.552 278 L HA -0.090 4.248 4.340 -0.002 0.000 0.227 278 L C 2.046 178.813 176.870 -0.172 0.000 1.146 278 L CA -0.098 54.531 54.840 -0.352 0.000 0.858 278 L CB -0.276 41.215 42.059 -0.946 0.000 0.969 278 L HN 0.149 nan 8.230 nan 0.000 0.451 279 L N 0.586 121.708 121.223 -0.167 0.000 2.191 279 L HA -0.099 4.239 4.340 -0.002 0.000 0.212 279 L C 2.386 179.224 176.870 -0.053 0.000 1.103 279 L CA 1.645 56.337 54.840 -0.246 0.000 0.769 279 L CB -0.500 41.450 42.059 -0.182 0.000 0.908 279 L HN 0.161 nan 8.230 nan 0.000 0.438 280 A N -1.327 121.501 122.820 0.013 0.000 2.238 280 A HA 0.260 4.578 4.320 -0.002 0.000 0.208 280 A C 0.676 178.326 177.584 0.111 0.000 1.177 280 A CA 0.116 52.186 52.037 0.055 0.000 0.804 280 A CB -0.439 18.593 19.000 0.053 0.000 0.823 280 A HN 0.319 nan 8.150 nan 0.000 0.482 281 L N 1.086 122.425 121.223 0.194 0.000 2.385 281 L HA 0.413 4.752 4.340 -0.002 0.000 0.273 281 L C -2.542 174.505 176.870 0.295 0.000 0.990 281 L CA -2.308 52.700 54.840 0.280 0.000 0.821 281 L CB 2.703 44.991 42.059 0.382 0.000 1.279 281 L HN -0.001 nan 8.230 nan 0.000 0.412 282 P HA 0.216 nan 4.420 nan 0.000 0.278 282 P C -0.108 176.879 177.300 -0.522 0.000 1.258 282 P CA -0.386 62.616 63.100 -0.163 0.000 0.811 282 P CB 2.606 34.223 31.700 -0.138 0.000 1.063 283 V N 0.320 119.786 119.914 -0.747 0.000 2.950 283 V HA 0.192 4.311 4.120 -0.002 0.000 0.231 283 V C 1.127 176.660 176.094 -0.936 0.000 1.205 283 V CA 0.957 62.684 62.300 -0.955 0.000 1.239 283 V CB -0.614 30.611 31.823 -0.997 0.000 1.050 283 V HN 0.638 nan 8.190 nan 0.000 0.498 284 A N 0.640 123.086 122.820 -0.624 0.000 2.350 284 A HA 0.613 4.932 4.320 -0.002 0.000 0.293 284 A C -0.463 176.871 177.584 -0.415 0.000 1.231 284 A CA -0.138 51.642 52.037 -0.429 0.000 0.883 284 A CB -0.509 18.356 19.000 -0.225 0.000 1.133 284 A HN 0.296 nan 8.150 nan 0.000 0.533 285 F N 0.000 119.916 119.950 -0.056 0.000 2.286 285 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 285 F CA 0.000 57.981 58.000 -0.032 0.000 1.383 285 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 285 F HN 0.000 nan 8.300 nan 0.000 0.574