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 1wsf_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLKQVEIFTD GSCLGNPGPG GYGAILRYRG REKTFSAGYT RTTNNRMELM DATA SEQUENCE AAIVALEALK EHCEVILSTD SQYVRQGITQ WIHNWKARGW KTADKKPVKN DATA SEQUENCE VDLWQRLDAA LGQHQIKWEW VKGHAGHPEN ERCAELARAA AMNPTLEDTG DATA SEQUENCE YQVEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 L N -0.054 121.187 121.223 0.028 0.000 2.537 2 L HA 0.381 4.720 4.340 -0.000 0.000 0.224 2 L C -0.241 176.648 176.870 0.032 0.000 1.065 2 L CA 0.170 55.038 54.840 0.047 0.000 0.860 2 L CB 0.305 42.397 42.059 0.055 0.000 1.086 2 L HN 0.856 nan 8.230 nan 0.000 0.482 3 K N 1.902 122.309 120.400 0.012 0.000 5.562 3 K HA -0.194 4.126 4.320 -0.000 0.000 0.886 3 K C -0.283 176.310 176.600 -0.011 0.000 2.047 3 K CA 0.394 56.682 56.287 0.002 0.000 1.538 3 K CB -0.717 31.787 32.500 0.008 0.000 2.666 3 K HN 0.290 nan 8.250 nan 0.000 0.211 4 Q N 2.507 122.296 119.800 -0.019 0.000 2.364 4 Q HA 0.476 4.816 4.340 -0.000 0.000 0.267 4 Q C -0.861 175.122 176.000 -0.029 0.000 0.999 4 Q CA -0.063 55.720 55.803 -0.033 0.000 0.886 4 Q CB 0.787 29.505 28.738 -0.033 0.000 1.243 4 Q HN 0.395 nan 8.270 nan 0.000 0.415 5 V N 3.312 123.186 119.914 -0.065 0.000 2.851 5 V HA 0.274 4.394 4.120 -0.000 0.000 0.307 5 V C -1.466 174.544 176.094 -0.139 0.000 1.129 5 V CA -0.864 61.390 62.300 -0.076 0.000 0.932 5 V CB 2.407 34.163 31.823 -0.112 0.000 1.024 5 V HN 0.854 nan 8.190 nan 0.000 0.426 6 E N 3.964 124.083 120.200 -0.136 0.000 2.166 6 E HA 0.720 5.070 4.350 -0.000 0.000 0.275 6 E C -1.025 175.305 176.600 -0.451 0.000 0.941 6 E CA -0.226 55.995 56.400 -0.299 0.000 0.784 6 E CB 2.245 31.825 29.700 -0.200 0.000 1.115 6 E HN 0.523 nan 8.360 nan 0.000 0.399 7 I N 3.157 123.329 120.570 -0.663 0.000 2.545 7 I HA 0.444 4.614 4.170 -0.000 0.000 0.292 7 I C -1.112 174.532 176.117 -0.789 0.000 1.040 7 I CA -0.871 60.093 61.300 -0.559 0.000 1.068 7 I CB 1.016 38.813 38.000 -0.339 0.000 1.251 7 I HN 0.388 nan 8.210 nan 0.000 0.424 8 F N 3.076 123.030 119.950 0.006 0.000 2.540 8 F HA 0.651 5.178 4.527 -0.000 0.000 0.317 8 F C 0.327 176.167 175.800 0.066 0.000 1.104 8 F CA -0.620 57.403 58.000 0.038 0.000 0.913 8 F CB 2.309 41.335 39.000 0.043 0.000 1.170 8 F HN 0.364 nan 8.300 nan 0.000 0.450 9 T N -1.090 113.608 114.554 0.241 0.000 2.864 9 T HA 0.754 5.104 4.350 -0.000 0.000 0.299 9 T C -1.914 172.904 174.700 0.196 0.000 1.166 9 T CA -0.669 61.548 62.100 0.196 0.000 1.007 9 T CB 2.717 71.671 68.868 0.143 0.000 1.219 9 T HN 0.558 nan 8.240 nan 0.000 0.506 10 D N -0.895 119.615 120.400 0.183 0.000 2.747 10 D HA 0.455 5.095 4.640 -0.000 0.000 0.218 10 D C -0.940 175.459 176.300 0.166 0.000 1.230 10 D CA -0.193 53.906 54.000 0.165 0.000 0.774 10 D CB 1.813 42.699 40.800 0.143 0.000 1.667 10 D HN 1.085 nan 8.370 nan 0.000 0.499 11 G N 1.065 109.951 108.800 0.144 0.000 2.574 11 G HA2 0.536 4.496 3.960 -0.000 0.000 0.306 11 G HA3 0.536 4.496 3.960 -0.000 0.000 0.306 11 G C -0.346 174.611 174.900 0.095 0.000 1.334 11 G CA -0.420 44.761 45.100 0.135 0.000 0.954 11 G HN 0.384 nan 8.290 nan 0.000 0.500 12 S N 0.168 115.919 115.700 0.085 0.000 2.608 12 S HA 0.765 5.234 4.470 -0.000 0.000 0.291 12 S C -0.537 174.084 174.600 0.035 0.000 1.146 12 S CA -0.860 57.373 58.200 0.056 0.000 1.043 12 S CB 1.929 65.160 63.200 0.052 0.000 1.037 12 S HN 0.853 nan 8.310 nan 0.000 0.520 13 C N 2.697 122.007 119.300 0.017 0.000 2.880 13 C HA 0.489 4.949 4.460 -0.000 0.000 0.320 13 C C 0.833 175.821 174.990 -0.003 0.000 1.176 13 C CA -0.735 58.281 59.018 -0.004 0.000 1.390 13 C CB 0.605 28.328 27.740 -0.030 0.000 1.846 13 C HN 1.073 nan 8.230 nan 0.000 0.478 14 L N 3.482 124.700 121.223 -0.008 0.000 2.591 14 L HA 0.361 4.701 4.340 -0.000 0.000 0.228 14 L C 1.121 177.986 176.870 -0.008 0.000 1.133 14 L CA 0.788 55.625 54.840 -0.004 0.000 0.880 14 L CB -0.445 41.613 42.059 -0.002 0.000 1.033 14 L HN 0.897 nan 8.230 nan 0.000 0.450 15 G N 0.296 109.085 108.800 -0.019 0.000 2.387 15 G HA2 0.132 4.092 3.960 -0.000 0.000 0.294 15 G HA3 0.132 4.092 3.960 -0.000 0.000 0.294 15 G C -1.701 173.176 174.900 -0.039 0.000 1.509 15 G CA -0.705 44.383 45.100 -0.019 0.000 0.806 15 G HN 0.042 nan 8.290 nan 0.000 0.546 16 N N 1.318 120.000 118.700 -0.030 0.000 2.696 16 N HA 0.440 5.180 4.740 -0.000 0.000 0.246 16 N C -2.530 172.971 175.510 -0.015 0.000 1.057 16 N CA -1.144 51.878 53.050 -0.045 0.000 0.867 16 N CB 2.209 40.677 38.487 -0.032 0.000 1.141 16 N HN 0.518 nan 8.380 nan 0.000 0.517 17 P HA 0.735 nan 4.420 nan 0.000 0.281 17 P C -0.079 177.176 177.300 -0.075 0.000 1.264 17 P CA -0.226 62.804 63.100 -0.116 0.000 0.824 17 P CB 1.875 33.487 31.700 -0.147 0.000 1.092 18 G N -0.225 108.513 108.800 -0.104 0.000 2.428 18 G HA2 0.411 4.370 3.960 -0.000 0.000 0.304 18 G HA3 0.411 4.370 3.960 -0.000 0.000 0.304 18 G C -3.414 171.458 174.900 -0.046 0.000 1.303 18 G CA -0.867 44.203 45.100 -0.051 0.000 0.825 18 G HN 0.266 nan 8.290 nan 0.000 0.484 19 P HA 0.427 nan 4.420 nan 0.000 0.267 19 P C 0.245 177.549 177.300 0.006 0.000 1.209 19 P CA 0.530 63.633 63.100 0.004 0.000 0.763 19 P CB 1.294 32.996 31.700 0.004 0.000 0.816 20 G N 1.616 110.438 108.800 0.036 0.000 2.658 20 G HA2 0.761 4.721 3.960 -0.000 0.000 0.292 20 G HA3 0.761 4.721 3.960 -0.000 0.000 0.292 20 G C -1.075 173.887 174.900 0.102 0.000 1.320 20 G CA -0.977 44.149 45.100 0.043 0.000 0.933 20 G HN 0.606 nan 8.290 nan 0.000 0.476 21 G N -1.597 107.257 108.800 0.089 0.000 2.695 21 G HA2 0.717 4.676 3.960 -0.000 0.000 0.290 21 G HA3 0.717 4.676 3.960 -0.000 0.000 0.290 21 G C -1.726 173.258 174.900 0.140 0.000 1.410 21 G CA -0.614 44.532 45.100 0.077 0.000 0.844 21 G HN 1.282 nan 8.290 nan 0.000 0.478 22 Y N -1.417 118.963 120.300 0.134 0.000 2.512 22 Y HA 0.838 5.388 4.550 -0.000 0.000 0.348 22 Y C -0.049 175.922 175.900 0.119 0.000 0.990 22 Y CA -2.080 56.087 58.100 0.112 0.000 1.033 22 Y CB 1.925 40.449 38.460 0.107 0.000 1.259 22 Y HN 0.851 nan 8.280 nan 0.000 0.461 23 G N 0.978 110.010 108.800 0.387 0.000 2.707 23 G HA2 0.756 4.716 3.960 -0.000 0.000 0.299 23 G HA3 0.756 4.716 3.960 -0.000 0.000 0.299 23 G C -1.814 173.272 174.900 0.309 0.000 1.442 23 G CA -0.590 44.691 45.100 0.302 0.000 1.009 23 G HN 1.127 nan 8.290 nan 0.000 0.515 24 A N 2.141 125.173 122.820 0.353 0.000 2.498 24 A HA 0.893 5.213 4.320 -0.000 0.000 0.298 24 A C -0.991 176.798 177.584 0.342 0.000 1.075 24 A CA -0.648 51.581 52.037 0.320 0.000 0.714 24 A CB 1.395 20.556 19.000 0.267 0.000 1.299 24 A HN 0.702 nan 8.150 nan 0.000 0.407 25 I N 1.262 122.014 120.570 0.302 0.000 2.582 25 I HA 0.444 4.613 4.170 -0.000 0.000 0.292 25 I C -1.409 174.844 176.117 0.225 0.000 1.066 25 I CA -0.768 60.694 61.300 0.271 0.000 1.053 25 I CB 2.062 40.248 38.000 0.310 0.000 1.241 25 I HN 0.520 nan 8.210 nan 0.000 0.421 26 L N 6.863 128.189 121.223 0.172 0.000 2.349 26 L HA 0.552 4.891 4.340 -0.000 0.000 0.278 26 L C -0.173 176.719 176.870 0.037 0.000 0.996 26 L CA 0.003 54.897 54.840 0.090 0.000 0.825 26 L CB 1.314 43.472 42.059 0.165 0.000 1.243 26 L HN 0.599 nan 8.230 nan 0.000 0.412 27 R N 2.229 122.729 120.500 0.000 0.000 2.884 27 R HA 0.370 4.709 4.340 -0.000 0.000 0.199 27 R C -0.587 175.680 176.300 -0.055 0.000 1.508 27 R CA -0.859 55.204 56.100 -0.062 0.000 0.952 27 R CB 0.237 30.494 30.300 -0.072 0.000 2.325 27 R HN 0.448 nan 8.270 nan 0.000 0.514 28 Y N 0.888 121.201 120.300 0.021 0.000 3.294 28 Y HA -0.304 4.245 4.550 -0.001 0.000 0.368 28 Y C 1.378 177.271 175.900 -0.011 0.000 1.188 28 Y CA 1.918 60.019 58.100 0.001 0.000 1.544 28 Y CB 0.148 38.606 38.460 -0.003 0.000 1.076 28 Y HN 0.657 nan 8.280 nan 0.000 0.620 29 R N -0.420 120.225 120.500 0.241 0.000 2.316 29 R HA 0.081 4.421 4.340 -0.000 0.000 0.064 29 R C 0.615 176.978 176.300 0.106 0.000 0.566 29 R CA 1.337 57.506 56.100 0.116 0.000 1.578 29 R CB -0.647 29.691 30.300 0.063 0.000 0.860 29 R HN 1.154 nan 8.270 nan 0.000 0.567 30 G N 0.064 108.951 108.800 0.144 0.000 3.826 30 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.194 30 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.194 30 G C -0.147 174.782 174.900 0.048 0.000 2.087 30 G CA -0.002 45.159 45.100 0.101 0.000 1.230 30 G HN 0.334 nan 8.290 nan 0.000 0.393 31 R N 1.285 121.794 120.500 0.015 0.000 2.650 31 R HA 0.768 5.108 4.340 -0.000 0.000 0.232 31 R C -0.385 175.881 176.300 -0.057 0.000 1.247 31 R CA 0.384 56.471 56.100 -0.021 0.000 1.061 31 R CB 0.353 30.642 30.300 -0.017 0.000 1.279 31 R HN 0.366 nan 8.270 nan 0.000 0.549 32 E N 0.510 120.671 120.200 -0.066 0.000 2.537 32 E HA 0.213 4.563 4.350 -0.000 0.000 0.301 32 E C -1.656 174.891 176.600 -0.089 0.000 0.990 32 E CA -0.561 55.790 56.400 -0.081 0.000 0.828 32 E CB 0.920 30.549 29.700 -0.119 0.000 1.243 32 E HN 0.430 nan 8.360 nan 0.000 0.414 33 K N 1.752 122.095 120.400 -0.096 0.000 2.267 33 K HA 0.641 4.961 4.320 -0.000 0.000 0.246 33 K C -0.679 175.749 176.600 -0.287 0.000 0.954 33 K CA -0.729 55.431 56.287 -0.212 0.000 0.824 33 K CB 2.014 34.354 32.500 -0.266 0.000 1.167 33 K HN 0.560 nan 8.250 nan 0.000 0.431 34 T N 1.723 116.025 114.554 -0.419 0.000 2.885 34 T HA 0.684 5.034 4.350 -0.000 0.000 0.285 34 T C -0.728 173.629 174.700 -0.571 0.000 1.019 34 T CA -0.444 61.465 62.100 -0.319 0.000 1.010 34 T CB 0.560 69.348 68.868 -0.133 0.000 1.022 34 T HN 0.234 nan 8.240 nan 0.000 0.466 35 F N 1.079 121.092 119.950 0.105 0.000 2.593 35 F HA 0.757 5.284 4.527 -0.000 0.000 0.320 35 F C 0.271 176.186 175.800 0.191 0.000 1.060 35 F CA -0.608 57.495 58.000 0.171 0.000 0.940 35 F CB 2.314 41.453 39.000 0.233 0.000 1.268 35 F HN 0.680 nan 8.300 nan 0.000 0.475 36 S N 0.844 116.733 115.700 0.314 0.000 2.714 36 S HA 0.800 5.270 4.470 -0.000 0.000 0.297 36 S C -1.630 172.762 174.600 -0.347 0.000 0.993 36 S CA -0.603 57.544 58.200 -0.087 0.000 0.844 36 S CB 0.786 63.968 63.200 -0.029 0.000 1.043 36 S HN 1.632 nan 8.310 nan 0.000 0.457 37 A N 1.055 123.410 122.820 -0.776 0.000 2.589 37 A HA 0.965 5.284 4.320 -0.000 0.000 0.296 37 A C -0.122 177.182 177.584 -0.466 0.000 1.062 37 A CA -0.340 51.366 52.037 -0.553 0.000 0.686 37 A CB 1.074 19.793 19.000 -0.469 0.000 1.282 37 A HN 2.077 nan 8.150 nan 0.000 0.404 38 G N -0.169 108.399 108.800 -0.387 0.000 2.448 38 G HA2 0.643 4.602 3.960 -0.000 0.000 0.324 38 G HA3 0.643 4.602 3.960 -0.000 0.000 0.324 38 G C -1.494 173.179 174.900 -0.378 0.000 1.203 38 G CA -0.386 44.582 45.100 -0.220 0.000 0.954 38 G HN 0.513 nan 8.290 nan 0.000 0.480 39 Y N -0.269 119.999 120.300 -0.053 0.000 2.485 39 Y HA 0.374 4.923 4.550 -0.000 0.000 0.345 39 Y C 1.812 177.694 175.900 -0.031 0.000 0.998 39 Y CA -0.379 57.704 58.100 -0.028 0.000 1.059 39 Y CB 2.285 40.738 38.460 -0.012 0.000 1.234 39 Y HN 0.681 nan 8.280 nan 0.000 0.461 40 T N -1.252 113.369 114.554 0.112 0.000 2.708 40 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 40 T C 0.718 175.447 174.700 0.049 0.000 1.037 40 T CA 1.153 63.288 62.100 0.059 0.000 1.146 40 T CB -0.025 68.873 68.868 0.048 0.000 0.865 40 T HN 0.379 nan 8.240 nan 0.000 0.435 41 R N 0.399 120.933 120.500 0.057 0.000 2.502 41 R HA 0.665 5.004 4.340 -0.000 0.000 0.298 41 R C -0.837 175.384 176.300 -0.132 0.000 1.018 41 R CA -0.105 55.989 56.100 -0.011 0.000 0.899 41 R CB 1.907 32.241 30.300 0.057 0.000 1.181 41 R HN 0.328 nan 8.270 nan 0.000 0.444 42 T N 0.684 115.057 114.554 -0.301 0.000 2.653 42 T HA 0.596 4.946 4.350 -0.000 0.000 0.306 42 T C -1.451 172.935 174.700 -0.524 0.000 1.426 42 T CA 0.037 61.833 62.100 -0.507 0.000 1.008 42 T CB 0.907 69.621 68.868 -0.256 0.000 1.692 42 T HN 0.653 nan 8.240 nan 0.000 0.483 43 T N -0.481 113.816 114.554 -0.428 0.000 2.883 43 T HA 0.469 4.819 4.350 -0.000 0.000 0.296 43 T C 0.823 175.424 174.700 -0.165 0.000 1.117 43 T CA -0.563 61.370 62.100 -0.278 0.000 1.006 43 T CB 1.580 70.289 68.868 -0.264 0.000 1.191 43 T HN 0.552 nan 8.240 nan 0.000 0.508 44 N N 0.843 119.476 118.700 -0.112 0.000 2.061 44 N HA -0.149 4.590 4.740 -0.000 0.000 0.193 44 N C 1.714 177.182 175.510 -0.070 0.000 1.030 44 N CA 2.165 55.180 53.050 -0.059 0.000 0.856 44 N CB -0.374 38.095 38.487 -0.031 0.000 1.023 44 N HN 0.694 nan 8.380 nan 0.000 0.424 45 N N -0.450 118.149 118.700 -0.169 0.000 2.104 45 N HA -0.129 4.610 4.740 -0.000 0.000 0.190 45 N C 1.606 177.049 175.510 -0.111 0.000 1.024 45 N CA 0.821 53.710 53.050 -0.268 0.000 0.853 45 N CB -0.028 37.910 38.487 -0.914 0.000 1.008 45 N HN 0.265 nan 8.380 nan 0.000 0.424 46 R N 0.139 120.561 120.500 -0.130 0.000 2.092 46 R HA 0.046 4.385 4.340 -0.000 0.000 0.231 46 R C 2.014 178.257 176.300 -0.096 0.000 1.119 46 R CA 0.923 56.959 56.100 -0.107 0.000 0.970 46 R CB -0.066 30.157 30.300 -0.128 0.000 0.864 46 R HN 0.229 nan 8.270 nan 0.000 0.440 47 M N 0.687 120.252 119.600 -0.060 0.000 2.229 47 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 47 M C 1.685 178.021 176.300 0.060 0.000 1.063 47 M CA 1.576 56.896 55.300 0.032 0.000 1.114 47 M CB -0.577 32.066 32.600 0.071 0.000 1.387 47 M HN 0.173 nan 8.290 nan 0.000 0.420 48 E N 0.043 120.275 120.200 0.053 0.000 2.072 48 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 48 E C 2.220 178.843 176.600 0.039 0.000 0.982 48 E CA 0.771 57.225 56.400 0.091 0.000 0.803 48 E CB -0.055 29.734 29.700 0.149 0.000 0.755 48 E HN 0.432 nan 8.360 nan 0.000 0.453 49 L N 0.294 121.498 121.223 -0.031 0.000 1.994 49 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 49 L C 2.689 179.465 176.870 -0.157 0.000 1.071 49 L CA 1.019 55.767 54.840 -0.152 0.000 0.745 49 L CB -0.350 41.511 42.059 -0.331 0.000 0.892 49 L HN 0.226 nan 8.230 nan 0.000 0.431 50 M N 0.135 119.620 119.600 -0.190 0.000 2.144 50 M HA -0.213 4.266 4.480 -0.000 0.000 0.260 50 M C 2.254 178.250 176.300 -0.506 0.000 1.067 50 M CA 2.067 57.175 55.300 -0.319 0.000 1.095 50 M CB -0.437 31.997 32.600 -0.277 0.000 1.365 50 M HN 0.239 nan 8.290 nan 0.000 0.406 51 A N -0.325 122.298 122.820 -0.329 0.000 1.865 51 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 51 A C 2.377 179.848 177.584 -0.188 0.000 1.191 51 A CA 2.492 54.382 52.037 -0.246 0.000 0.623 51 A CB -1.566 17.460 19.000 0.043 0.000 0.826 51 A HN 0.655 nan 8.150 nan 0.000 0.444 52 A N -0.454 122.319 122.820 -0.078 0.000 1.930 52 A HA -0.023 4.296 4.320 -0.000 0.000 0.217 52 A C 2.145 179.669 177.584 -0.101 0.000 1.175 52 A CA 1.420 53.438 52.037 -0.032 0.000 0.627 52 A CB -0.585 18.494 19.000 0.131 0.000 0.815 52 A HN 0.513 nan 8.150 nan 0.000 0.443 53 I N -0.595 119.894 120.570 -0.136 0.000 2.113 53 I HA -0.240 3.929 4.170 -0.000 0.000 0.238 53 I C 2.399 178.379 176.117 -0.228 0.000 1.070 53 I CA 1.394 62.611 61.300 -0.139 0.000 1.332 53 I CB -0.537 37.374 38.000 -0.148 0.000 1.044 53 I HN 0.152 nan 8.210 nan 0.000 0.402 54 V N 1.198 120.894 119.914 -0.363 0.000 2.278 54 V HA -0.378 3.741 4.120 -0.000 0.000 0.251 54 V C 2.660 178.351 176.094 -0.672 0.000 1.062 54 V CA 2.292 64.305 62.300 -0.478 0.000 1.038 54 V CB -1.050 30.423 31.823 -0.583 0.000 0.646 54 V HN 0.562 nan 8.190 nan 0.000 0.447 55 A N -1.005 121.463 122.820 -0.586 0.000 1.969 55 A HA -0.078 4.241 4.320 -0.000 0.000 0.218 55 A C 2.189 179.594 177.584 -0.298 0.000 1.169 55 A CA 1.513 53.239 52.037 -0.520 0.000 0.635 55 A CB -0.374 18.503 19.000 -0.207 0.000 0.810 55 A HN 0.519 nan 8.150 nan 0.000 0.445 56 L N -0.921 120.175 121.223 -0.213 0.000 2.095 56 L HA -0.097 4.243 4.340 -0.000 0.000 0.204 56 L C 2.332 179.179 176.870 -0.037 0.000 1.080 56 L CA 1.128 55.899 54.840 -0.115 0.000 0.759 56 L CB -0.477 41.568 42.059 -0.023 0.000 0.914 56 L HN 0.431 nan 8.230 nan 0.000 0.439 57 E N 0.268 120.428 120.200 -0.068 0.000 2.409 57 E HA -0.141 4.209 4.350 -0.000 0.000 0.198 57 E C 2.088 178.672 176.600 -0.026 0.000 1.024 57 E CA 0.708 57.097 56.400 -0.018 0.000 0.861 57 E CB -0.005 29.668 29.700 -0.046 0.000 0.788 57 E HN 0.458 nan 8.360 nan 0.000 0.521 58 A N 1.063 123.827 122.820 -0.092 0.000 2.066 58 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 58 A C 1.167 178.771 177.584 0.033 0.000 1.157 58 A CA 0.298 52.327 52.037 -0.014 0.000 0.670 58 A CB -0.276 18.732 19.000 0.012 0.000 0.804 58 A HN 0.106 nan 8.150 nan 0.000 0.453 59 L N 0.625 121.850 121.223 0.005 0.000 2.477 59 L HA 0.095 4.435 4.340 -0.000 0.000 0.272 59 L C 0.721 177.642 176.870 0.085 0.000 1.157 59 L CA -0.552 54.294 54.840 0.011 0.000 0.889 59 L CB 0.502 42.479 42.059 -0.135 0.000 1.158 59 L HN 0.090 nan 8.230 nan 0.000 0.473 60 K N 2.830 123.264 120.400 0.057 0.000 2.404 60 K HA 0.108 4.428 4.320 -0.000 0.000 0.194 60 K C 0.338 176.952 176.600 0.023 0.000 1.023 60 K CA 0.249 56.561 56.287 0.043 0.000 1.094 60 K CB -0.042 32.472 32.500 0.025 0.000 0.841 60 K HN 0.681 nan 8.250 nan 0.000 0.523 61 E N -0.663 119.573 120.200 0.060 0.000 2.454 61 E HA 0.163 4.512 4.350 -0.000 0.000 0.279 61 E C -1.143 175.561 176.600 0.174 0.000 1.029 61 E CA -0.703 55.696 56.400 -0.001 0.000 0.831 61 E CB 0.540 30.227 29.700 -0.022 0.000 1.405 61 E HN 0.147 nan 8.360 nan 0.000 0.463 62 H N -0.715 118.440 119.070 0.142 0.000 2.886 62 H HA 0.374 4.930 4.556 -0.000 0.000 0.329 62 H C -0.360 175.087 175.328 0.199 0.000 1.044 62 H CA -0.096 56.072 56.048 0.200 0.000 1.456 62 H CB 0.583 30.384 29.762 0.066 0.000 1.464 62 H HN 0.380 nan 8.280 nan 0.000 0.573 63 C N 1.905 121.442 119.300 0.395 0.000 3.236 63 C HA 0.211 4.671 4.460 -0.000 0.000 0.312 63 C C -0.000 175.016 174.990 0.044 0.000 1.374 63 C CA -0.953 58.126 59.018 0.103 0.000 1.455 63 C CB 1.837 29.536 27.740 -0.068 0.000 1.834 63 C HN 0.841 nan 8.230 nan 0.000 0.460 64 E N 1.101 121.289 120.200 -0.019 0.000 2.046 64 E HA 0.532 4.882 4.350 -0.000 0.000 0.279 64 E C -1.398 175.136 176.600 -0.111 0.000 0.989 64 E CA -0.030 56.340 56.400 -0.049 0.000 0.798 64 E CB 0.570 30.246 29.700 -0.039 0.000 1.086 64 E HN 0.479 nan 8.360 nan 0.000 0.399 65 V N 5.810 125.629 119.914 -0.159 0.000 2.513 65 V HA 0.337 4.457 4.120 -0.000 0.000 0.299 65 V C -0.249 175.665 176.094 -0.300 0.000 1.035 65 V CA -0.951 61.200 62.300 -0.248 0.000 0.889 65 V CB 1.481 33.112 31.823 -0.319 0.000 0.988 65 V HN 0.672 nan 8.190 nan 0.000 0.440 66 I N 5.777 126.160 120.570 -0.312 0.000 2.371 66 I HA 0.457 4.627 4.170 -0.000 0.000 0.282 66 I C -0.695 175.155 176.117 -0.444 0.000 1.031 66 I CA -0.105 60.998 61.300 -0.329 0.000 1.180 66 I CB 0.792 38.657 38.000 -0.226 0.000 1.336 66 I HN 0.604 nan 8.210 nan 0.000 0.467 67 L N 6.628 127.516 121.223 -0.559 0.000 2.265 67 L HA 0.522 4.862 4.340 -0.000 0.000 0.289 67 L C -0.226 176.420 176.870 -0.373 0.000 1.033 67 L CA -0.129 54.362 54.840 -0.582 0.000 0.814 67 L CB 1.095 42.579 42.059 -0.959 0.000 1.203 67 L HN 0.620 nan 8.230 nan 0.000 0.423 68 S N 3.109 118.669 115.700 -0.233 0.000 2.437 68 S HA 0.645 5.115 4.470 -0.000 0.000 0.305 68 S C -0.494 174.187 174.600 0.136 0.000 1.109 68 S CA -0.273 57.919 58.200 -0.013 0.000 1.099 68 S CB 1.110 64.384 63.200 0.123 0.000 1.004 68 S HN 0.731 nan 8.310 nan 0.000 0.475 69 T N 1.861 116.544 114.554 0.214 0.000 2.889 69 T HA 0.360 4.710 4.350 -0.000 0.000 0.315 69 T C -0.734 174.164 174.700 0.330 0.000 1.291 69 T CA -0.663 61.614 62.100 0.296 0.000 1.028 69 T CB 1.322 70.424 68.868 0.390 0.000 1.235 69 T HN 0.666 nan 8.240 nan 0.000 0.491 70 D N 1.492 122.051 120.400 0.264 0.000 2.363 70 D HA 0.136 4.776 4.640 -0.000 0.000 0.214 70 D C 0.567 176.994 176.300 0.213 0.000 1.093 70 D CA -0.200 53.936 54.000 0.227 0.000 0.837 70 D CB 0.183 41.083 40.800 0.166 0.000 0.948 70 D HN 0.288 nan 8.370 nan 0.000 0.507 71 S N 0.457 116.307 115.700 0.251 0.000 2.430 71 S HA 0.040 4.509 4.470 -0.000 0.000 0.282 71 S C 1.041 175.731 174.600 0.150 0.000 1.186 71 S CA -0.343 57.987 58.200 0.216 0.000 1.060 71 S CB 0.980 64.332 63.200 0.252 0.000 0.966 71 S HN 0.150 nan 8.310 nan 0.000 0.501 72 Q N 3.318 123.182 119.800 0.107 0.000 2.297 72 Q HA -0.100 4.240 4.340 -0.000 0.000 0.204 72 Q C 0.982 176.996 176.000 0.023 0.000 0.962 72 Q CA 1.050 56.852 55.803 -0.003 0.000 0.879 72 Q CB -0.076 28.677 28.738 0.025 0.000 0.947 72 Q HN 1.005 nan 8.270 nan 0.000 0.462 73 Y N 0.092 120.426 120.300 0.056 0.000 2.220 73 Y HA -0.193 4.357 4.550 -0.000 0.000 0.291 73 Y C 1.932 177.961 175.900 0.215 0.000 1.129 73 Y CA 1.082 59.291 58.100 0.183 0.000 1.161 73 Y CB -0.195 38.411 38.460 0.243 0.000 0.997 73 Y HN -0.169 nan 8.280 nan 0.000 0.522 74 V N 1.047 121.044 119.914 0.139 0.000 2.358 74 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 74 V C 2.548 178.529 176.094 -0.188 0.000 1.047 74 V CA 2.149 64.515 62.300 0.111 0.000 1.035 74 V CB -0.735 31.206 31.823 0.196 0.000 0.658 74 V HN 0.345 nan 8.190 nan 0.000 0.452 75 R N 0.157 120.347 120.500 -0.517 0.000 2.097 75 R HA -0.247 4.093 4.340 -0.000 0.000 0.236 75 R C 2.362 178.056 176.300 -1.010 0.000 1.135 75 R CA 2.208 57.511 56.100 -1.328 0.000 0.934 75 R CB -0.330 29.088 30.300 -1.469 0.000 0.846 75 R HN 0.564 nan 8.270 nan 0.000 0.431 76 Q N -0.979 118.292 119.800 -0.883 0.000 2.368 76 Q HA -0.098 4.241 4.340 -0.000 0.000 0.210 76 Q C 1.823 176.809 176.000 -1.690 0.000 0.982 76 Q CA 1.178 56.249 55.803 -1.220 0.000 0.884 76 Q CB 0.025 27.988 28.738 -1.292 0.000 0.933 76 Q HN 0.596 nan 8.270 nan 0.000 0.460 77 G N 0.723 108.819 108.800 -1.174 0.000 2.473 77 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.212 77 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.212 77 G C 1.335 175.797 174.900 -0.729 0.000 1.211 77 G CA 0.027 44.496 45.100 -1.051 0.000 0.813 77 G HN 0.117 nan 8.290 nan 0.000 0.541 78 I N 2.410 122.706 120.570 -0.456 0.000 2.113 78 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 78 I C 3.039 178.942 176.117 -0.357 0.000 1.064 78 I CA 2.239 63.336 61.300 -0.339 0.000 1.320 78 I CB -1.429 36.272 38.000 -0.498 0.000 1.028 78 I HN 0.390 nan 8.210 nan 0.000 0.406 79 T N -2.656 111.618 114.554 -0.466 0.000 3.148 79 T HA 0.032 4.382 4.350 -0.000 0.000 0.253 79 T C 1.305 175.744 174.700 -0.435 0.000 1.134 79 T CA 0.663 62.531 62.100 -0.387 0.000 1.051 79 T CB 0.374 69.008 68.868 -0.389 0.000 0.959 79 T HN 0.490 nan 8.240 nan 0.000 0.525 80 Q N -1.461 117.980 119.800 -0.598 0.000 1.812 80 Q HA 0.252 4.591 4.340 -0.000 0.000 0.150 80 Q C 1.534 177.215 176.000 -0.533 0.000 0.480 80 Q CA -0.462 55.001 55.803 -0.566 0.000 0.762 80 Q CB -0.042 28.238 28.738 -0.763 0.000 0.920 80 Q HN 0.323 nan 8.270 nan 0.000 0.287 81 W N 2.090 122.904 121.300 -0.811 0.000 2.315 81 W HA -0.154 4.505 4.660 -0.000 0.000 0.323 81 W C 2.101 177.778 176.519 -1.404 0.000 1.233 81 W CA 0.708 57.176 57.345 -1.461 0.000 1.267 81 W CB -1.326 26.812 29.460 -2.204 0.000 1.160 81 W HN 0.297 nan 8.180 nan 0.000 0.474 82 I N 0.073 120.165 120.570 -0.797 0.000 2.227 82 I HA -0.442 3.727 4.170 -0.000 0.000 0.250 82 I C 2.636 178.661 176.117 -0.154 0.000 1.087 82 I CA 2.603 63.754 61.300 -0.248 0.000 1.352 82 I CB -0.374 37.552 38.000 -0.124 0.000 1.043 82 I HN 0.042 nan 8.210 nan 0.000 0.425 83 H N 0.845 119.740 119.070 -0.292 0.000 2.355 83 H HA -0.038 4.518 4.556 -0.000 0.000 0.303 83 H C 1.951 177.138 175.328 -0.235 0.000 1.061 83 H CA 1.744 57.657 56.048 -0.224 0.000 1.368 83 H CB -0.149 29.501 29.762 -0.187 0.000 1.412 83 H HN 0.309 nan 8.280 nan 0.000 0.523 84 N N -0.036 118.447 118.700 -0.362 0.000 2.364 84 N HA -0.167 4.573 4.740 -0.000 0.000 0.183 84 N C 1.256 176.612 175.510 -0.255 0.000 1.022 84 N CA 0.858 53.700 53.050 -0.347 0.000 0.883 84 N CB -0.148 38.187 38.487 -0.253 0.000 0.965 84 N HN 0.487 nan 8.380 nan 0.000 0.438 85 W N 1.746 122.845 121.300 -0.334 0.000 2.474 85 W HA 0.101 4.761 4.660 -0.000 0.000 0.319 85 W C 2.368 178.471 176.519 -0.694 0.000 1.165 85 W CA 0.126 57.233 57.345 -0.397 0.000 1.356 85 W CB -1.165 28.108 29.460 -0.311 0.000 1.172 85 W HN 0.038 nan 8.180 nan 0.000 0.478 86 K N 0.720 120.645 120.400 -0.792 0.000 2.242 86 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 86 K C 1.288 177.555 176.600 -0.554 0.000 1.045 86 K CA 1.710 57.358 56.287 -1.066 0.000 0.930 86 K CB -0.312 31.732 32.500 -0.761 0.000 0.726 86 K HN -0.023 nan 8.250 nan 0.000 0.462 87 A N 1.329 123.884 122.820 -0.440 0.000 2.929 87 A HA 0.125 4.445 4.320 -0.000 0.000 0.279 87 A C 0.023 177.478 177.584 -0.215 0.000 1.418 87 A CA -0.271 51.577 52.037 -0.316 0.000 1.035 87 A CB -0.418 18.341 19.000 -0.402 0.000 1.047 87 A HN 0.520 nan 8.150 nan 0.000 0.609 88 R N -1.993 118.392 120.500 -0.191 0.000 2.486 88 R HA 0.240 4.580 4.340 -0.000 0.000 0.200 88 R C 0.433 176.695 176.300 -0.064 0.000 0.729 88 R CA -0.022 56.018 56.100 -0.100 0.000 0.920 88 R CB -1.312 28.948 30.300 -0.066 0.000 1.234 88 R HN 1.157 nan 8.270 nan 0.000 0.628 89 G N 1.648 110.403 108.800 -0.075 0.000 2.370 89 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.293 89 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.293 89 G C 0.086 175.058 174.900 0.119 0.000 0.992 89 G CA 0.284 45.407 45.100 0.039 0.000 1.247 89 G HN 0.550 nan 8.290 nan 0.000 0.505 90 W N -1.202 120.090 121.300 -0.013 0.000 7.964 90 W HA -0.164 4.496 4.660 -0.000 0.000 0.423 90 W C 1.102 177.524 176.519 -0.161 0.000 1.721 90 W CA 1.398 58.692 57.345 -0.085 0.000 1.269 90 W CB -0.919 28.475 29.460 -0.110 0.000 2.957 90 W HN 0.634 nan 8.180 nan 0.000 1.688 91 K N -0.565 119.856 120.400 0.035 0.000 2.208 91 K HA 0.742 5.062 4.320 -0.000 0.000 0.241 91 K C 0.658 177.287 176.600 0.048 0.000 1.087 91 K CA -0.406 55.880 56.287 -0.001 0.000 0.883 91 K CB 1.904 34.413 32.500 0.016 0.000 1.360 91 K HN -0.075 nan 8.250 nan 0.000 0.496 92 T N -3.485 111.095 114.554 0.045 0.000 2.669 92 T HA 0.426 4.776 4.350 -0.000 0.000 0.283 92 T C 0.989 175.717 174.700 0.047 0.000 1.019 92 T CA -0.267 61.892 62.100 0.098 0.000 1.039 92 T CB 0.915 69.835 68.868 0.086 0.000 1.374 92 T HN 0.458 nan 8.240 nan 0.000 0.523 93 A N 0.859 123.701 122.820 0.036 0.000 2.054 93 A HA -0.110 4.210 4.320 -0.000 0.000 0.223 93 A C 1.380 178.967 177.584 0.004 0.000 1.169 93 A CA 2.247 54.290 52.037 0.011 0.000 0.655 93 A CB -1.221 17.780 19.000 0.001 0.000 0.812 93 A HN 0.922 nan 8.150 nan 0.000 0.462 94 D N -2.398 118.003 120.400 0.002 0.000 2.559 94 D HA 0.154 4.794 4.640 -0.000 0.000 0.234 94 D C 0.141 176.438 176.300 -0.005 0.000 1.226 94 D CA -0.158 53.840 54.000 -0.004 0.000 0.830 94 D CB 0.031 40.825 40.800 -0.009 0.000 1.028 94 D HN 0.146 nan 8.370 nan 0.000 0.492 95 K N -0.231 120.169 120.400 -0.000 0.000 3.104 95 K HA -0.242 4.078 4.320 -0.000 0.000 0.285 95 K C -0.065 176.530 176.600 -0.008 0.000 1.136 95 K CA 0.798 57.084 56.287 -0.002 0.000 0.842 95 K CB -2.055 30.443 32.500 -0.003 0.000 1.217 95 K HN 0.468 nan 8.250 nan 0.000 0.467 96 K N 0.216 120.606 120.400 -0.015 0.000 2.185 96 K HA 0.399 4.719 4.320 -0.000 0.000 0.240 96 K C -2.425 174.145 176.600 -0.049 0.000 0.983 96 K CA -2.348 53.922 56.287 -0.029 0.000 0.873 96 K CB 1.138 33.620 32.500 -0.031 0.000 1.118 96 K HN -0.268 nan 8.250 nan 0.000 0.441 97 P HA -0.114 nan 4.420 nan 0.000 0.269 97 P C -0.969 176.232 177.300 -0.166 0.000 1.211 97 P CA -0.257 62.784 63.100 -0.098 0.000 0.781 97 P CB 0.379 32.029 31.700 -0.083 0.000 0.877 98 V N -1.282 118.466 119.914 -0.277 0.000 2.427 98 V HA 0.489 4.609 4.120 -0.000 0.000 0.286 98 V C 0.120 176.051 176.094 -0.271 0.000 1.034 98 V CA -1.299 60.719 62.300 -0.471 0.000 0.893 98 V CB 1.237 32.349 31.823 -1.186 0.000 0.982 98 V HN 0.213 nan 8.190 nan 0.000 0.452 99 K N 4.456 124.772 120.400 -0.141 0.000 2.489 99 K HA 0.142 4.462 4.320 -0.000 0.000 0.278 99 K C 0.793 177.481 176.600 0.147 0.000 1.000 99 K CA 1.031 57.331 56.287 0.022 0.000 1.012 99 K CB -0.207 32.358 32.500 0.109 0.000 0.903 99 K HN 0.951 nan 8.250 nan 0.000 0.485 100 N N 1.382 120.148 118.700 0.110 0.000 2.725 100 N HA -0.229 4.510 4.740 -0.000 0.000 0.249 100 N C 0.720 176.306 175.510 0.126 0.000 1.103 100 N CA 0.827 53.949 53.050 0.121 0.000 0.707 100 N CB -1.552 37.045 38.487 0.184 0.000 1.043 100 N HN 0.387 nan 8.380 nan 0.000 0.553 101 V N 1.312 121.232 119.914 0.010 0.000 2.453 101 V HA -0.283 3.837 4.120 -0.000 0.000 0.252 101 V C 2.287 178.276 176.094 -0.175 0.000 1.068 101 V CA 2.756 64.990 62.300 -0.109 0.000 1.070 101 V CB -0.126 31.556 31.823 -0.235 0.000 0.664 101 V HN 0.512 nan 8.190 nan 0.000 0.461 102 D N -0.737 119.585 120.400 -0.130 0.000 2.178 102 D HA -0.212 4.428 4.640 -0.000 0.000 0.201 102 D C 2.031 178.266 176.300 -0.109 0.000 0.980 102 D CA 1.688 55.608 54.000 -0.133 0.000 0.842 102 D CB -0.383 40.362 40.800 -0.092 0.000 0.948 102 D HN 0.515 nan 8.370 nan 0.000 0.472 103 L N -1.256 119.909 121.223 -0.096 0.000 2.102 103 L HA 0.031 4.371 4.340 -0.000 0.000 0.202 103 L C 2.742 179.559 176.870 -0.089 0.000 1.076 103 L CA 0.669 55.426 54.840 -0.138 0.000 0.761 103 L CB -0.562 41.358 42.059 -0.230 0.000 0.921 103 L HN 0.039 nan 8.230 nan 0.000 0.444 104 W N 0.632 121.946 121.300 0.023 0.000 2.333 104 W HA -0.278 4.382 4.660 -0.000 0.000 0.316 104 W C 2.805 179.349 176.519 0.042 0.000 1.215 104 W CA 1.307 58.726 57.345 0.122 0.000 1.278 104 W CB -0.291 29.324 29.460 0.258 0.000 1.154 104 W HN 0.215 nan 8.180 nan 0.000 0.486 105 Q N 0.795 120.551 119.800 -0.073 0.000 2.234 105 Q HA -0.256 4.084 4.340 -0.000 0.000 0.206 105 Q C 2.272 178.259 176.000 -0.022 0.000 0.980 105 Q CA 1.706 57.300 55.803 -0.349 0.000 0.869 105 Q CB -0.201 28.046 28.738 -0.819 0.000 0.912 105 Q HN 0.280 nan 8.270 nan 0.000 0.436 106 R N -0.387 120.107 120.500 -0.009 0.000 2.093 106 R HA -0.088 4.252 4.340 -0.000 0.000 0.224 106 R C 2.243 178.591 176.300 0.080 0.000 1.101 106 R CA 0.909 57.018 56.100 0.015 0.000 0.979 106 R CB -0.135 30.147 30.300 -0.030 0.000 0.877 106 R HN 0.353 nan 8.270 nan 0.000 0.441 107 L N 1.053 122.353 121.223 0.127 0.000 2.072 107 L HA -0.083 4.257 4.340 -0.000 0.000 0.205 107 L C 1.599 178.639 176.870 0.283 0.000 1.079 107 L CA 2.148 57.101 54.840 0.189 0.000 0.752 107 L CB -0.651 41.531 42.059 0.205 0.000 0.906 107 L HN 0.156 nan 8.230 nan 0.000 0.436 108 D N -0.407 120.217 120.400 0.373 0.000 2.133 108 D HA -0.232 4.407 4.640 -0.000 0.000 0.195 108 D C 2.135 178.602 176.300 0.278 0.000 0.997 108 D CA 1.543 55.781 54.000 0.396 0.000 0.840 108 D CB -0.043 41.102 40.800 0.575 0.000 0.947 108 D HN 0.484 nan 8.370 nan 0.000 0.452 109 A N 0.272 123.226 122.820 0.223 0.000 1.933 109 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 109 A C 2.350 180.000 177.584 0.111 0.000 1.175 109 A CA 2.170 54.297 52.037 0.150 0.000 0.628 109 A CB -1.001 18.064 19.000 0.109 0.000 0.814 109 A HN 0.329 nan 8.150 nan 0.000 0.444 110 A N -0.113 122.784 122.820 0.129 0.000 1.902 110 A HA -0.024 4.295 4.320 -0.000 0.000 0.217 110 A C 2.151 179.810 177.584 0.126 0.000 1.181 110 A CA 1.400 53.510 52.037 0.121 0.000 0.623 110 A CB -0.586 18.501 19.000 0.144 0.000 0.818 110 A HN 0.477 nan 8.150 nan 0.000 0.443 111 L N -0.596 120.740 121.223 0.187 0.000 1.989 111 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 111 L C 2.673 179.594 176.870 0.085 0.000 1.071 111 L CA 1.416 56.374 54.840 0.196 0.000 0.749 111 L CB -1.138 41.089 42.059 0.280 0.000 0.890 111 L HN 0.502 nan 8.230 nan 0.000 0.431 112 G N -1.214 107.625 108.800 0.064 0.000 2.653 112 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.212 112 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.212 112 G C 1.479 176.313 174.900 -0.111 0.000 1.138 112 G CA 0.118 45.218 45.100 -0.001 0.000 0.782 112 G HN 0.349 nan 8.290 nan 0.000 0.535 113 Q N -0.357 119.317 119.800 -0.211 0.000 2.297 113 Q HA 0.095 4.435 4.340 -0.000 0.000 0.203 113 Q C 0.514 176.103 176.000 -0.686 0.000 0.931 113 Q CA 0.782 56.302 55.803 -0.473 0.000 0.885 113 Q CB 0.351 28.660 28.738 -0.715 0.000 0.991 113 Q HN 0.621 nan 8.270 nan 0.000 0.498 114 H N -0.899 118.172 119.070 0.001 0.000 2.949 114 H HA 0.371 4.927 4.556 -0.000 0.000 0.310 114 H C -0.398 174.900 175.328 -0.051 0.000 1.405 114 H CA -0.782 55.251 56.048 -0.026 0.000 1.253 114 H CB 0.763 30.511 29.762 -0.023 0.000 1.932 114 H HN -0.145 nan 8.280 nan 0.000 0.602 115 Q N 1.726 121.576 119.800 0.083 0.000 2.456 115 Q HA 0.278 4.618 4.340 -0.000 0.000 0.234 115 Q C -0.440 175.534 176.000 -0.044 0.000 1.061 115 Q CA -0.448 55.359 55.803 0.007 0.000 0.896 115 Q CB 0.538 29.271 28.738 -0.007 0.000 1.233 115 Q HN 0.329 nan 8.270 nan 0.000 0.506 116 I N 2.833 123.362 120.570 -0.069 0.000 2.321 116 I HA 0.271 4.441 4.170 -0.000 0.000 0.291 116 I C 0.047 176.003 176.117 -0.268 0.000 0.998 116 I CA -0.892 60.253 61.300 -0.258 0.000 1.227 116 I CB 1.001 38.774 38.000 -0.378 0.000 1.368 116 I HN 0.093 nan 8.210 nan 0.000 0.466 117 K N 6.040 126.245 120.400 -0.325 0.000 2.293 117 K HA 0.352 4.672 4.320 -0.000 0.000 0.267 117 K C -1.138 175.242 176.600 -0.367 0.000 1.010 117 K CA -0.121 56.039 56.287 -0.213 0.000 0.875 117 K CB 0.753 33.166 32.500 -0.146 0.000 1.106 117 K HN 0.289 nan 8.250 nan 0.000 0.450 118 W N 1.765 122.865 121.300 -0.333 0.000 2.315 118 W HA 0.264 4.924 4.660 -0.000 0.000 0.316 118 W C 0.369 176.419 176.519 -0.781 0.000 1.211 118 W CA -0.398 56.543 57.345 -0.674 0.000 1.201 118 W CB 0.839 29.651 29.460 -1.081 0.000 1.184 118 W HN 0.453 nan 8.180 nan 0.000 0.544 119 E N 3.257 123.169 120.200 -0.480 0.000 2.149 119 E HA 0.197 4.546 4.350 -0.000 0.000 0.255 119 E C -1.458 175.012 176.600 -0.216 0.000 0.888 119 E CA -0.732 55.490 56.400 -0.297 0.000 0.742 119 E CB 0.421 30.062 29.700 -0.097 0.000 1.164 119 E HN 0.480 nan 8.360 nan 0.000 0.422 120 W N 5.671 127.057 121.300 0.143 0.000 2.437 120 W HA 0.258 4.918 4.660 -0.000 0.000 0.312 120 W C 0.540 177.108 176.519 0.083 0.000 1.242 120 W CA -0.874 56.536 57.345 0.108 0.000 1.340 120 W CB 0.474 29.969 29.460 0.059 0.000 1.327 120 W HN 0.209 nan 8.180 nan 0.000 0.476 121 V N 0.764 120.847 119.914 0.282 0.000 3.420 121 V HA 0.605 4.725 4.120 -0.000 0.000 0.295 121 V C 0.210 176.396 176.094 0.153 0.000 1.201 121 V CA -1.197 61.206 62.300 0.171 0.000 0.995 121 V CB 1.318 33.211 31.823 0.117 0.000 1.244 121 V HN 0.504 nan 8.190 nan 0.000 0.466 122 K N -0.521 119.942 120.400 0.105 0.000 1.950 122 K HA 0.669 4.989 4.320 -0.000 0.000 0.259 122 K C 1.101 177.759 176.600 0.097 0.000 1.013 122 K CA -0.147 56.198 56.287 0.095 0.000 1.147 122 K CB 0.550 33.096 32.500 0.075 0.000 2.115 122 K HN 0.759 nan 8.250 nan 0.000 0.877 123 G N -0.018 108.843 108.800 0.102 0.000 2.648 123 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.217 123 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.217 123 G C 0.961 175.950 174.900 0.148 0.000 1.386 123 G CA 0.593 45.772 45.100 0.133 0.000 0.920 123 G HN 0.446 nan 8.290 nan 0.000 0.540 124 H N 0.779 119.858 119.070 0.014 0.000 2.502 124 H HA 0.341 4.897 4.556 -0.000 0.000 0.283 124 H C 2.170 177.490 175.328 -0.014 0.000 1.015 124 H CA 0.388 56.437 56.048 0.003 0.000 1.298 124 H CB -0.072 29.693 29.762 0.005 0.000 1.411 124 H HN 0.328 nan 8.280 nan 0.000 0.556 125 A N 0.700 123.579 122.820 0.099 0.000 2.900 125 A HA 0.454 4.774 4.320 -0.000 0.000 0.246 125 A C 0.632 178.190 177.584 -0.044 0.000 1.725 125 A CA 0.777 52.830 52.037 0.027 0.000 1.400 125 A CB -1.103 17.920 19.000 0.038 0.000 0.973 125 A HN 0.402 nan 8.150 nan 0.000 0.635 126 G N -0.079 108.660 108.800 -0.100 0.000 2.733 126 G HA2 0.467 4.426 3.960 -0.000 0.000 0.297 126 G HA3 0.467 4.426 3.960 -0.000 0.000 0.297 126 G C -0.675 174.092 174.900 -0.221 0.000 1.452 126 G CA -0.812 44.160 45.100 -0.212 0.000 0.940 126 G HN 0.415 nan 8.290 nan 0.000 0.547 127 H N 1.592 120.657 119.070 -0.010 0.000 3.135 127 H HA -0.036 4.520 4.556 -0.000 0.000 0.345 127 H C -1.511 173.734 175.328 -0.140 0.000 1.112 127 H CA -0.130 55.874 56.048 -0.074 0.000 1.349 127 H CB 0.364 30.069 29.762 -0.093 0.000 1.262 127 H HN 0.193 nan 8.280 nan 0.000 0.603 128 P HA -0.108 nan 4.420 nan 0.000 0.222 128 P C 1.116 178.314 177.300 -0.170 0.000 1.147 128 P CA 1.211 64.245 63.100 -0.109 0.000 0.790 128 P CB 0.297 31.942 31.700 -0.093 0.000 0.780 129 E N -0.372 119.646 120.200 -0.302 0.000 2.070 129 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 129 E C 1.729 178.161 176.600 -0.280 0.000 1.004 129 E CA 1.631 57.702 56.400 -0.547 0.000 0.805 129 E CB -0.951 27.781 29.700 -1.614 0.000 0.744 129 E HN 0.434 nan 8.360 nan 0.000 0.451 130 N N -0.126 118.497 118.700 -0.129 0.000 2.080 130 N HA -0.162 4.577 4.740 -0.000 0.000 0.189 130 N C 1.730 177.249 175.510 0.014 0.000 1.036 130 N CA 0.810 53.889 53.050 0.048 0.000 0.846 130 N CB -0.090 38.464 38.487 0.112 0.000 1.015 130 N HN 0.009 nan 8.380 nan 0.000 0.423 131 E N 1.275 121.451 120.200 -0.040 0.000 2.219 131 E HA -0.128 4.222 4.350 -0.000 0.000 0.198 131 E C 1.861 178.440 176.600 -0.035 0.000 0.998 131 E CA 0.891 57.258 56.400 -0.054 0.000 0.818 131 E CB 0.062 29.680 29.700 -0.136 0.000 0.741 131 E HN 0.135 nan 8.360 nan 0.000 0.477 132 R N -0.464 120.008 120.500 -0.048 0.000 2.062 132 R HA -0.095 4.245 4.340 -0.000 0.000 0.231 132 R C 2.324 178.629 176.300 0.009 0.000 1.136 132 R CA 1.430 57.509 56.100 -0.034 0.000 0.948 132 R CB -0.940 29.322 30.300 -0.063 0.000 0.845 132 R HN 0.334 nan 8.270 nan 0.000 0.430 133 C N 0.096 119.419 119.300 0.039 0.000 2.413 133 C HA -0.122 4.338 4.460 -0.000 0.000 0.276 133 C C 2.856 177.896 174.990 0.083 0.000 1.248 133 C CA 0.781 59.853 59.018 0.090 0.000 1.742 133 C CB -1.170 26.655 27.740 0.143 0.000 2.017 133 C HN 0.592 nan 8.230 nan 0.000 0.481 134 A N 0.702 123.561 122.820 0.066 0.000 1.917 134 A HA -0.250 4.069 4.320 -0.000 0.000 0.219 134 A C 1.975 179.587 177.584 0.047 0.000 1.182 134 A CA 2.073 54.148 52.037 0.063 0.000 0.633 134 A CB -0.581 18.449 19.000 0.051 0.000 0.819 134 A HN 0.747 nan 8.150 nan 0.000 0.448 135 E N -0.164 120.054 120.200 0.030 0.000 2.017 135 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 135 E C 1.988 178.600 176.600 0.020 0.000 0.997 135 E CA 1.285 57.696 56.400 0.019 0.000 0.804 135 E CB -0.410 29.293 29.700 0.005 0.000 0.757 135 E HN 0.598 nan 8.360 nan 0.000 0.448 136 L N 0.740 121.977 121.223 0.025 0.000 2.137 136 L HA -0.268 4.071 4.340 -0.000 0.000 0.213 136 L C 2.548 179.431 176.870 0.022 0.000 1.085 136 L CA 1.095 55.949 54.840 0.022 0.000 0.760 136 L CB -0.512 41.573 42.059 0.043 0.000 0.893 136 L HN 0.194 nan 8.230 nan 0.000 0.434 137 A N -0.172 122.677 122.820 0.048 0.000 1.897 137 A HA -0.209 4.110 4.320 -0.000 0.000 0.215 137 A C 2.429 180.029 177.584 0.027 0.000 1.181 137 A CA 1.487 53.555 52.037 0.052 0.000 0.620 137 A CB -0.478 18.579 19.000 0.095 0.000 0.821 137 A HN 0.334 nan 8.150 nan 0.000 0.443 138 R N -0.373 120.143 120.500 0.026 0.000 2.092 138 R HA -0.049 4.291 4.340 -0.000 0.000 0.231 138 R C 2.241 178.542 176.300 0.002 0.000 1.119 138 R CA 1.270 57.380 56.100 0.017 0.000 0.970 138 R CB -0.355 29.957 30.300 0.019 0.000 0.864 138 R HN 0.435 nan 8.270 nan 0.000 0.440 139 A N 0.702 123.520 122.820 -0.003 0.000 1.902 139 A HA -0.117 4.202 4.320 -0.000 0.000 0.217 139 A C 2.309 179.875 177.584 -0.031 0.000 1.181 139 A CA 1.731 53.758 52.037 -0.016 0.000 0.623 139 A CB -0.724 18.266 19.000 -0.017 0.000 0.818 139 A HN 0.516 nan 8.150 nan 0.000 0.443 140 A N -0.487 122.307 122.820 -0.043 0.000 1.968 140 A HA 0.296 4.616 4.320 -0.000 0.000 0.217 140 A C 2.428 179.978 177.584 -0.056 0.000 1.169 140 A CA 1.660 53.651 52.037 -0.076 0.000 0.638 140 A CB -0.801 18.120 19.000 -0.132 0.000 0.812 140 A HN 0.975 nan 8.150 nan 0.000 0.446 141 A N -0.656 122.149 122.820 -0.024 0.000 1.930 141 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 141 A C 1.936 179.512 177.584 -0.014 0.000 1.175 141 A CA 1.678 53.711 52.037 -0.007 0.000 0.627 141 A CB -0.444 18.560 19.000 0.007 0.000 0.815 141 A HN 0.390 nan 8.150 nan 0.000 0.443 142 M N -0.301 119.290 119.600 -0.016 0.000 2.700 142 M HA 0.013 4.493 4.480 -0.000 0.000 0.249 142 M C 0.631 176.917 176.300 -0.024 0.000 1.082 142 M CA 0.780 56.070 55.300 -0.016 0.000 1.077 142 M CB -1.422 31.170 32.600 -0.013 0.000 1.477 142 M HN 0.623 nan 8.290 nan 0.000 0.529 143 N N 0.891 119.570 118.700 -0.036 0.000 2.679 143 N HA 0.141 4.880 4.740 -0.000 0.000 0.240 143 N C -2.806 172.664 175.510 -0.068 0.000 1.537 143 N CA -0.788 52.235 53.050 -0.046 0.000 0.793 143 N CB 1.512 39.971 38.487 -0.048 0.000 1.391 143 N HN -0.074 nan 8.380 nan 0.000 0.524 144 P HA 0.077 nan 4.420 nan 0.000 0.268 144 P C 0.414 177.651 177.300 -0.104 0.000 1.204 144 P CA 0.310 63.358 63.100 -0.085 0.000 0.768 144 P CB 1.619 33.297 31.700 -0.037 0.000 0.842 145 T N 0.208 114.661 114.554 -0.169 0.000 2.964 145 T HA 0.248 4.598 4.350 -0.000 0.000 0.250 145 T C 0.717 175.323 174.700 -0.157 0.000 0.982 145 T CA 0.002 62.016 62.100 -0.144 0.000 0.959 145 T CB -0.016 68.766 68.868 -0.143 0.000 1.141 145 T HN 0.181 nan 8.240 nan 0.000 0.494 146 L N 1.113 122.174 121.223 -0.271 0.000 2.313 146 L HA 0.647 4.987 4.340 -0.000 0.000 0.268 146 L C -0.201 176.621 176.870 -0.079 0.000 1.010 146 L CA -1.112 53.599 54.840 -0.216 0.000 0.814 146 L CB 2.014 43.857 42.059 -0.359 0.000 1.304 146 L HN 0.157 nan 8.230 nan 0.000 0.441 147 E N 0.413 120.656 120.200 0.073 0.000 2.231 147 E HA 0.082 4.431 4.350 -0.000 0.000 0.277 147 E C -1.199 175.603 176.600 0.337 0.000 0.999 147 E CA -0.673 55.832 56.400 0.174 0.000 0.827 147 E CB 1.370 31.134 29.700 0.107 0.000 1.101 147 E HN 0.480 nan 8.360 nan 0.000 0.393 148 D N 3.298 123.904 120.400 0.343 0.000 2.558 148 D HA 0.014 4.654 4.640 -0.000 0.000 0.221 148 D C 0.943 177.325 176.300 0.137 0.000 1.143 148 D CA -0.064 54.054 54.000 0.196 0.000 1.010 148 D CB 0.272 41.049 40.800 -0.038 0.000 1.068 148 D HN 0.529 nan 8.370 nan 0.000 0.511 149 T N -0.752 113.878 114.554 0.126 0.000 2.869 149 T HA -0.126 4.224 4.350 -0.000 0.000 0.270 149 T C 1.752 176.484 174.700 0.052 0.000 1.082 149 T CA 0.902 63.051 62.100 0.082 0.000 1.123 149 T CB -0.125 68.783 68.868 0.067 0.000 0.856 149 T HN 0.299 nan 8.240 nan 0.000 0.499 150 G N -0.515 108.313 108.800 0.046 0.000 3.042 150 G HA2 0.157 4.117 3.960 -0.000 0.000 0.212 150 G HA3 0.157 4.117 3.960 -0.000 0.000 0.212 150 G C -0.020 174.909 174.900 0.050 0.000 1.166 150 G CA -0.631 44.480 45.100 0.019 0.000 0.767 150 G HN 0.688 nan 8.290 nan 0.000 0.546 151 Y N 1.847 122.120 120.300 -0.045 0.000 2.452 151 Y HA 0.388 4.938 4.550 -0.000 0.000 0.348 151 Y C 0.282 176.165 175.900 -0.028 0.000 0.985 151 Y CA -0.997 57.078 58.100 -0.043 0.000 1.214 151 Y CB 0.471 38.904 38.460 -0.043 0.000 1.136 151 Y HN 0.082 nan 8.280 nan 0.000 0.523 152 Q N 6.086 125.565 119.800 -0.536 0.000 2.348 152 Q HA 0.194 4.534 4.340 -0.000 0.000 0.251 152 Q C -0.271 175.187 176.000 -0.904 0.000 1.113 152 Q CA -0.596 54.902 55.803 -0.509 0.000 0.902 152 Q CB 0.454 29.022 28.738 -0.283 0.000 1.333 152 Q HN 0.667 nan 8.270 nan 0.000 0.457 153 V N 0.895 120.375 119.914 -0.723 0.000 2.506 153 V HA -0.106 4.014 4.120 -0.000 0.000 0.296 153 V C 0.571 176.494 176.094 -0.286 0.000 1.004 153 V CA 0.370 62.352 62.300 -0.530 0.000 1.150 153 V CB 0.269 31.994 31.823 -0.164 0.000 0.911 153 V HN 0.773 nan 8.190 nan 0.000 0.476 154 E N 3.288 123.379 120.200 -0.182 0.000 2.478 154 E HA 0.293 4.643 4.350 -0.000 0.000 0.194 154 E C 0.573 177.171 176.600 -0.004 0.000 1.045 154 E CA 0.225 56.591 56.400 -0.057 0.000 0.868 154 E CB 0.561 30.272 29.700 0.019 0.000 0.885 154 E HN 0.703 nan 8.360 nan 0.000 0.505 155 V N 0.000 119.926 119.914 0.021 0.000 2.409 155 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 155 V CA 0.000 62.319 62.300 0.032 0.000 1.235 155 V CB 0.000 31.827 31.823 0.007 0.000 1.184 155 V HN 0.000 nan 8.190 nan 0.000 0.556