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 3knm_1_X DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EGL 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.736 174.700 0.059 0.000 1.109 3 T CA 0.000 62.116 62.100 0.026 0.000 1.349 3 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 4 A N -0.046 122.765 122.820 -0.015 0.000 1.699 4 A HA -0.253 4.067 4.320 -0.000 0.000 0.227 4 A C 0.955 178.394 177.584 -0.242 0.000 0.493 4 A CA 1.904 53.868 52.037 -0.122 0.000 1.113 4 A CB -2.654 16.276 19.000 -0.117 0.000 1.450 4 A HN 1.447 nan 8.150 nan 0.000 0.714 5 Y N 1.152 121.431 120.300 -0.035 0.000 2.470 5 Y HA 0.239 4.789 4.550 0.000 0.000 0.284 5 Y C 1.746 177.643 175.900 -0.004 0.000 1.188 5 Y CA 0.623 58.705 58.100 -0.031 0.000 1.269 5 Y CB 0.262 38.696 38.460 -0.044 0.000 1.094 5 Y HN 0.486 nan 8.280 nan 0.000 0.518 6 D N -1.283 119.160 120.400 0.072 0.000 2.379 6 D HA -0.015 4.625 4.640 -0.000 0.000 0.218 6 D C 2.110 178.435 176.300 0.042 0.000 1.006 6 D CA 0.720 54.750 54.000 0.050 0.000 0.893 6 D CB 0.352 41.152 40.800 0.000 0.000 1.019 6 D HN 0.173 nan 8.370 nan 0.000 0.503 7 V N 1.614 121.535 119.914 0.013 0.000 2.427 7 V HA -0.075 4.045 4.120 -0.000 0.000 0.248 7 V C 1.460 177.603 176.094 0.081 0.000 1.051 7 V CA 0.867 63.194 62.300 0.046 0.000 1.048 7 V CB -0.040 31.780 31.823 -0.004 0.000 0.666 7 V HN 0.108 nan 8.190 nan 0.000 0.456 8 I N 0.826 121.424 120.570 0.046 0.000 2.301 8 I HA 0.158 4.328 4.170 -0.000 0.000 0.292 8 I C 0.806 177.032 176.117 0.182 0.000 1.046 8 I CA -0.022 61.330 61.300 0.087 0.000 1.282 8 I CB 1.216 39.228 38.000 0.020 0.000 1.409 8 I HN 0.166 nan 8.210 nan 0.000 0.484 9 L N 6.078 127.449 121.223 0.247 0.000 2.145 9 L HA 0.387 4.727 4.340 -0.000 0.000 0.201 9 L C 0.915 177.966 176.870 0.300 0.000 1.075 9 L CA 0.437 55.431 54.840 0.257 0.000 0.773 9 L CB -0.134 42.077 42.059 0.253 0.000 0.936 9 L HN 0.728 nan 8.230 nan 0.000 0.451 10 A N -1.170 121.898 122.820 0.414 0.000 2.566 10 A HA 0.641 4.961 4.320 -0.000 0.000 0.290 10 A C -2.799 175.042 177.584 0.428 0.000 1.071 10 A CA -0.809 51.477 52.037 0.416 0.000 0.658 10 A CB 0.739 19.977 19.000 0.397 0.000 1.285 10 A HN -0.173 nan 8.150 nan 0.000 0.427 11 P HA 0.383 nan 4.420 nan 0.000 0.284 11 P C 1.067 178.367 177.300 -0.001 0.000 1.258 11 P CA 0.013 63.119 63.100 0.010 0.000 0.824 11 P CB 1.271 32.988 31.700 0.027 0.000 1.038 12 V N 1.498 121.229 119.914 -0.305 0.000 2.220 12 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 12 V C 1.254 177.283 176.094 -0.108 0.000 1.049 12 V CA 1.009 63.053 62.300 -0.427 0.000 1.003 12 V CB -1.900 29.552 31.823 -0.618 0.000 0.634 12 V HN 0.502 nan 8.190 nan 0.000 0.444 13 L N 1.209 122.269 121.223 -0.272 0.000 3.034 13 L HA -0.079 4.261 4.340 -0.000 0.000 0.710 13 L C -0.241 176.472 176.870 -0.262 0.000 1.237 13 L CA 0.347 55.068 54.840 -0.199 0.000 1.286 13 L CB -2.342 39.778 42.059 0.101 0.000 1.946 13 L HN 0.928 nan 8.230 nan 0.000 0.918 14 S N -2.696 112.591 115.700 -0.688 0.000 2.567 14 S HA 0.537 5.007 4.470 -0.000 0.000 0.270 14 S C 0.401 174.767 174.600 -0.388 0.000 1.152 14 S CA -0.565 57.435 58.200 -0.333 0.000 0.835 14 S CB 2.329 65.391 63.200 -0.231 0.000 1.115 14 S HN 0.230 nan 8.310 nan 0.000 0.459 15 E N 1.379 121.554 120.200 -0.043 0.000 2.136 15 E HA -0.197 4.153 4.350 -0.000 0.000 0.202 15 E C 1.677 178.222 176.600 -0.092 0.000 1.019 15 E CA 2.162 58.588 56.400 0.043 0.000 0.819 15 E CB -0.147 29.563 29.700 0.016 0.000 0.739 15 E HN 0.697 nan 8.360 nan 0.000 0.458 16 K N -0.859 119.435 120.400 -0.176 0.000 2.103 16 K HA -0.017 4.303 4.320 -0.000 0.000 0.204 16 K C 2.003 178.406 176.600 -0.328 0.000 1.052 16 K CA 0.962 57.129 56.287 -0.201 0.000 0.945 16 K CB -0.166 32.235 32.500 -0.164 0.000 0.722 16 K HN 0.150 nan 8.250 nan 0.000 0.443 17 A N 0.579 123.101 122.820 -0.497 0.000 1.873 17 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 17 A C 1.922 178.970 177.584 -0.893 0.000 1.193 17 A CA 1.708 53.336 52.037 -0.682 0.000 0.629 17 A CB -0.983 17.480 19.000 -0.894 0.000 0.826 17 A HN 0.412 nan 8.150 nan 0.000 0.447 18 Y N -0.407 119.451 120.300 -0.737 0.000 2.153 18 Y HA 0.061 4.611 4.550 -0.000 0.000 0.289 18 Y C 2.948 178.415 175.900 -0.723 0.000 1.127 18 Y CA 0.286 57.728 58.100 -1.097 0.000 1.131 18 Y CB -1.219 36.890 38.460 -0.586 0.000 0.995 18 Y HN 0.291 nan 8.280 nan 0.000 0.505 19 A N 0.514 123.195 122.820 -0.232 0.000 2.104 19 A HA -0.224 4.096 4.320 -0.000 0.000 0.223 19 A C 2.523 180.014 177.584 -0.156 0.000 1.164 19 A CA 1.966 53.914 52.037 -0.148 0.000 0.659 19 A CB -1.507 17.425 19.000 -0.113 0.000 0.808 19 A HN 0.527 nan 8.150 nan 0.000 0.465 20 G N -1.951 106.707 108.800 -0.237 0.000 2.511 20 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.217 20 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.217 20 G C 1.291 176.155 174.900 -0.059 0.000 1.133 20 G CA 0.506 45.515 45.100 -0.152 0.000 0.792 20 G HN 0.594 nan 8.290 nan 0.000 0.539 21 F N 1.443 121.239 119.950 -0.257 0.000 2.449 21 F HA -0.083 4.444 4.527 -0.000 0.000 0.299 21 F C 2.956 178.631 175.800 -0.209 0.000 1.092 21 F CA -0.089 57.710 58.000 -0.334 0.000 1.446 21 F CB 0.080 38.999 39.000 -0.135 0.000 1.084 21 F HN 0.268 nan 8.300 nan 0.000 0.567 22 A N 0.494 123.337 122.820 0.038 0.000 1.849 22 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 22 A C 1.254 178.827 177.584 -0.018 0.000 1.202 22 A CA 1.428 53.470 52.037 0.008 0.000 0.629 22 A CB -0.574 18.418 19.000 -0.013 0.000 0.834 22 A HN 0.294 nan 8.150 nan 0.000 0.447 23 E N -1.779 118.392 120.200 -0.049 0.000 3.601 23 E HA 0.475 4.825 4.350 -0.000 0.000 0.273 23 E C 0.814 177.352 176.600 -0.103 0.000 1.368 23 E CA 0.250 56.618 56.400 -0.052 0.000 1.286 23 E CB 0.063 29.735 29.700 -0.047 0.000 1.383 23 E HN 0.271 nan 8.360 nan 0.000 0.746 24 G N 0.440 109.200 108.800 -0.068 0.000 3.939 24 G HA2 0.172 4.132 3.960 -0.000 0.000 0.268 24 G HA3 0.172 4.132 3.960 -0.000 0.000 0.268 24 G C -0.555 174.292 174.900 -0.087 0.000 1.172 24 G CA -0.212 44.860 45.100 -0.047 0.000 1.614 24 G HN 0.043 nan 8.290 nan 0.000 0.639 25 K N 1.535 121.778 120.400 -0.262 0.000 2.562 25 K HA 0.263 4.583 4.320 -0.000 0.000 0.206 25 K C -1.159 175.316 176.600 -0.209 0.000 1.033 25 K CA -0.521 55.675 56.287 -0.152 0.000 1.029 25 K CB 0.962 33.404 32.500 -0.096 0.000 1.393 25 K HN 0.334 nan 8.250 nan 0.000 0.539 26 Y N 0.563 120.917 120.300 0.089 0.000 2.308 26 Y HA 0.192 4.742 4.550 0.000 0.000 0.329 26 Y C 1.084 177.032 175.900 0.081 0.000 1.111 26 Y CA -0.514 57.632 58.100 0.076 0.000 1.179 26 Y CB 1.579 40.008 38.460 -0.052 0.000 1.201 26 Y HN 0.250 nan 8.280 nan 0.000 0.483 27 T N 2.900 117.455 114.554 0.001 0.000 2.807 27 T HA 0.765 5.115 4.350 -0.000 0.000 0.279 27 T C -1.215 173.339 174.700 -0.245 0.000 0.993 27 T CA -0.544 61.533 62.100 -0.039 0.000 0.970 27 T CB 0.163 68.924 68.868 -0.178 0.000 0.950 27 T HN 0.309 nan 8.240 nan 0.000 0.441 28 F N 1.699 121.549 119.950 -0.165 0.000 2.588 28 F HA 0.598 5.125 4.527 -0.000 0.000 0.314 28 F C -0.686 175.014 175.800 -0.167 0.000 1.069 28 F CA -1.948 55.966 58.000 -0.143 0.000 0.931 28 F CB 1.278 40.279 39.000 0.002 0.000 1.260 28 F HN 0.601 nan 8.300 nan 0.000 0.465 29 W N 2.828 124.269 121.300 0.234 0.000 2.388 29 W HA 0.571 5.231 4.660 0.000 0.000 0.308 29 W C -0.276 176.329 176.519 0.144 0.000 1.263 29 W CA -0.691 56.735 57.345 0.135 0.000 1.286 29 W CB 1.040 30.562 29.460 0.103 0.000 1.294 29 W HN 0.384 nan 8.180 nan 0.000 0.493 30 V N 1.263 121.368 119.914 0.318 0.000 2.864 30 V HA 0.446 4.566 4.120 -0.000 0.000 0.314 30 V C -0.194 176.016 176.094 0.193 0.000 1.073 30 V CA -1.374 61.055 62.300 0.214 0.000 0.956 30 V CB 1.344 33.239 31.823 0.119 0.000 1.023 30 V HN 0.553 nan 8.190 nan 0.000 0.435 31 H N 5.900 125.034 119.070 0.107 0.000 3.140 31 H HA 0.177 4.733 4.556 -0.000 0.000 0.316 31 H C -1.556 173.828 175.328 0.093 0.000 0.986 31 H CA 0.203 56.306 56.048 0.091 0.000 1.397 31 H CB 1.192 30.993 29.762 0.065 0.000 1.377 31 H HN 0.597 nan 8.280 nan 0.000 0.585 32 P HA -0.210 nan 4.420 nan 0.000 0.217 32 P C 0.330 177.641 177.300 0.019 0.000 1.148 32 P CA 1.418 64.454 63.100 -0.107 0.000 0.828 32 P CB 0.314 31.962 31.700 -0.086 0.000 0.783 33 K N -0.234 120.172 120.400 0.010 0.000 2.708 33 K HA 0.363 4.683 4.320 -0.000 0.000 0.219 33 K C 0.794 177.545 176.600 0.251 0.000 1.068 33 K CA -0.371 56.047 56.287 0.218 0.000 1.212 33 K CB -0.163 32.515 32.500 0.296 0.000 0.978 33 K HN 0.097 nan 8.250 nan 0.000 0.475 34 A N 0.702 123.636 122.820 0.191 0.000 2.239 34 A HA 0.622 4.942 4.320 -0.000 0.000 0.303 34 A C 0.140 177.763 177.584 0.065 0.000 1.114 34 A CA -0.313 51.799 52.037 0.125 0.000 0.871 34 A CB 0.504 19.567 19.000 0.106 0.000 1.201 34 A HN 0.267 nan 8.150 nan 0.000 0.506 35 T N -1.951 112.624 114.554 0.036 0.000 2.952 35 T HA 0.407 4.757 4.350 -0.000 0.000 0.305 35 T C 0.368 175.069 174.700 0.001 0.000 1.064 35 T CA -0.872 61.240 62.100 0.019 0.000 1.008 35 T CB 1.615 70.496 68.868 0.021 0.000 1.078 35 T HN 0.580 nan 8.240 nan 0.000 0.459 36 K N 1.065 121.462 120.400 -0.005 0.000 2.163 36 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 36 K C 1.951 178.543 176.600 -0.014 0.000 1.048 36 K CA 2.150 58.430 56.287 -0.013 0.000 0.928 36 K CB -0.607 31.887 32.500 -0.010 0.000 0.716 36 K HN 0.677 nan 8.250 nan 0.000 0.459 37 T N 0.825 115.374 114.554 -0.008 0.000 2.851 37 T HA -0.123 4.226 4.350 -0.000 0.000 0.262 37 T C 1.841 176.532 174.700 -0.016 0.000 1.043 37 T CA 1.406 63.500 62.100 -0.011 0.000 1.140 37 T CB 0.000 68.865 68.868 -0.005 0.000 0.872 37 T HN 0.496 nan 8.240 nan 0.000 0.446 38 E N 0.793 120.985 120.200 -0.013 0.000 2.230 38 E HA 0.022 4.372 4.350 -0.000 0.000 0.192 38 E C 2.076 178.656 176.600 -0.033 0.000 0.987 38 E CA 0.470 56.858 56.400 -0.020 0.000 0.841 38 E CB -0.239 29.456 29.700 -0.009 0.000 0.783 38 E HN 0.438 nan 8.360 nan 0.000 0.481 39 I N 1.332 121.884 120.570 -0.031 0.000 2.394 39 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 39 I C 2.695 178.768 176.117 -0.074 0.000 1.136 39 I CA 0.850 62.120 61.300 -0.051 0.000 1.425 39 I CB -0.229 37.747 38.000 -0.040 0.000 1.079 39 I HN 0.169 nan 8.210 nan 0.000 0.425 40 K N 1.696 122.063 120.400 -0.054 0.000 1.963 40 K HA -0.210 4.110 4.320 -0.000 0.000 0.216 40 K C 1.662 178.224 176.600 -0.063 0.000 1.045 40 K CA 2.131 58.386 56.287 -0.053 0.000 0.954 40 K CB -0.341 32.139 32.500 -0.033 0.000 0.732 40 K HN 0.345 nan 8.250 nan 0.000 0.442 41 N N 0.608 119.276 118.700 -0.053 0.000 2.242 41 N HA -0.241 4.499 4.740 -0.000 0.000 0.191 41 N C 1.771 177.227 175.510 -0.090 0.000 1.005 41 N CA 0.791 53.805 53.050 -0.059 0.000 0.877 41 N CB -0.207 38.251 38.487 -0.049 0.000 0.983 41 N HN 0.329 nan 8.380 nan 0.000 0.439 42 A N 1.251 124.009 122.820 -0.103 0.000 1.834 42 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 42 A C 2.520 180.013 177.584 -0.152 0.000 1.203 42 A CA 1.726 53.675 52.037 -0.148 0.000 0.621 42 A CB -1.004 17.918 19.000 -0.131 0.000 0.841 42 A HN 0.102 nan 8.150 nan 0.000 0.446 43 V N -0.162 119.672 119.914 -0.133 0.000 2.295 43 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 43 V C 2.393 178.507 176.094 0.035 0.000 1.049 43 V CA 2.320 64.585 62.300 -0.058 0.000 1.024 43 V CB -1.223 30.451 31.823 -0.248 0.000 0.648 43 V HN 0.688 nan 8.190 nan 0.000 0.447 44 E N 0.434 120.614 120.200 -0.033 0.000 2.208 44 E HA -0.289 4.061 4.350 -0.000 0.000 0.202 44 E C 2.127 178.718 176.600 -0.015 0.000 1.014 44 E CA 2.080 58.470 56.400 -0.017 0.000 0.819 44 E CB -0.077 29.605 29.700 -0.030 0.000 0.735 44 E HN 0.837 nan 8.360 nan 0.000 0.469 45 T N -3.968 110.548 114.554 -0.063 0.000 3.023 45 T HA 0.398 4.748 4.350 -0.000 0.000 0.253 45 T C 1.450 176.052 174.700 -0.164 0.000 1.038 45 T CA 0.283 62.329 62.100 -0.089 0.000 0.962 45 T CB 0.795 69.600 68.868 -0.104 0.000 1.018 45 T HN 0.131 nan 8.240 nan 0.000 0.521 46 A N 0.855 123.528 122.820 -0.244 0.000 1.943 46 A HA 0.448 4.768 4.320 -0.000 0.000 0.213 46 A C 1.142 178.431 177.584 -0.492 0.000 1.181 46 A CA 0.321 52.061 52.037 -0.494 0.000 0.653 46 A CB -0.429 18.144 19.000 -0.712 0.000 0.833 46 A HN 0.518 nan 8.150 nan 0.000 0.451 47 F N -0.296 119.598 119.950 -0.093 0.000 2.668 47 F HA 0.323 4.850 4.527 0.000 0.000 0.301 47 F C 0.115 175.878 175.800 -0.061 0.000 1.106 47 F CA -0.656 57.305 58.000 -0.065 0.000 1.289 47 F CB -0.150 38.792 39.000 -0.098 0.000 1.006 47 F HN -0.057 nan 8.300 nan 0.000 0.535 48 K N 0.970 121.412 120.400 0.070 0.000 4.116 48 K HA -0.139 4.181 4.320 -0.000 0.000 0.277 48 K C -0.265 176.361 176.600 0.043 0.000 0.835 48 K CA 0.771 57.082 56.287 0.039 0.000 0.740 48 K CB -1.298 31.216 32.500 0.023 0.000 1.714 48 K HN 0.353 nan 8.250 nan 0.000 0.433 49 V N -3.315 116.623 119.914 0.039 0.000 3.069 49 V HA 0.701 4.821 4.120 -0.000 0.000 0.312 49 V C -0.948 175.151 176.094 0.009 0.000 1.369 49 V CA -1.118 61.193 62.300 0.018 0.000 1.047 49 V CB 2.194 34.016 31.823 -0.002 0.000 1.098 49 V HN 0.139 nan 8.190 nan 0.000 0.473 50 K N 0.433 120.837 120.400 0.006 0.000 2.450 50 K HA 0.722 5.042 4.320 -0.000 0.000 0.257 50 K C -1.361 175.243 176.600 0.007 0.000 0.953 50 K CA -0.435 55.855 56.287 0.005 0.000 0.844 50 K CB 1.564 34.069 32.500 0.008 0.000 1.103 50 K HN 0.752 nan 8.250 nan 0.000 0.429 51 V N 4.967 124.880 119.914 -0.002 0.000 2.465 51 V HA 0.221 4.341 4.120 -0.000 0.000 0.279 51 V C 0.437 176.533 176.094 0.004 0.000 1.045 51 V CA -0.572 61.729 62.300 0.001 0.000 0.938 51 V CB 1.425 33.238 31.823 -0.016 0.000 0.986 51 V HN 0.711 nan 8.190 nan 0.000 0.467 52 V N 3.412 123.333 119.914 0.011 0.000 3.556 52 V HA 0.332 4.452 4.120 -0.000 0.000 0.287 52 V C 0.319 176.417 176.094 0.005 0.000 1.422 52 V CA 0.328 62.632 62.300 0.008 0.000 1.038 52 V CB 0.074 31.904 31.823 0.011 0.000 0.850 52 V HN 0.895 nan 8.190 nan 0.000 0.437 53 K N 0.469 120.873 120.400 0.007 0.000 2.572 53 K HA 0.611 4.931 4.320 -0.000 0.000 0.263 53 K C -2.168 174.434 176.600 0.003 0.000 0.932 53 K CA -0.311 55.977 56.287 0.003 0.000 0.838 53 K CB 2.916 35.418 32.500 0.003 0.000 1.366 53 K HN -0.083 nan 8.250 nan 0.000 0.425 54 V N 2.351 122.263 119.914 -0.003 0.000 2.789 54 V HA 0.580 4.700 4.120 -0.000 0.000 0.311 54 V C -0.882 175.206 176.094 -0.010 0.000 1.073 54 V CA -1.044 61.253 62.300 -0.006 0.000 0.921 54 V CB 2.084 33.899 31.823 -0.013 0.000 1.009 54 V HN 0.765 nan 8.190 nan 0.000 0.426 55 N N 1.671 120.363 118.700 -0.013 0.000 2.260 55 N HA 0.721 5.461 4.740 -0.000 0.000 0.293 55 N C -1.000 174.490 175.510 -0.034 0.000 1.058 55 N CA -0.417 52.620 53.050 -0.022 0.000 0.824 55 N CB 2.844 41.317 38.487 -0.024 0.000 1.551 55 N HN 0.908 nan 8.380 nan 0.000 0.475 56 T N -0.878 113.650 114.554 -0.043 0.000 2.909 56 T HA 0.783 5.133 4.350 -0.000 0.000 0.299 56 T C -0.841 173.811 174.700 -0.080 0.000 1.073 56 T CA -0.759 61.298 62.100 -0.072 0.000 0.999 56 T CB 1.455 70.270 68.868 -0.089 0.000 1.098 56 T HN 0.230 nan 8.240 nan 0.000 0.477 57 L N -0.304 120.856 121.223 -0.105 0.000 2.415 57 L HA 0.670 5.010 4.340 -0.000 0.000 0.256 57 L C -0.525 176.282 176.870 -0.106 0.000 1.010 57 L CA -1.140 53.661 54.840 -0.066 0.000 0.826 57 L CB 0.797 42.847 42.059 -0.016 0.000 1.405 57 L HN 0.709 nan 8.230 nan 0.000 0.410 58 H N -0.070 119.028 119.070 0.047 0.000 2.525 58 H HA 0.783 5.339 4.556 -0.000 0.000 0.340 58 H C -1.112 174.265 175.328 0.081 0.000 1.168 58 H CA -0.530 55.556 56.048 0.063 0.000 1.247 58 H CB 2.698 32.483 29.762 0.038 0.000 1.568 58 H HN 0.394 nan 8.280 nan 0.000 0.536 59 V N 3.671 123.738 119.914 0.255 0.000 2.380 59 V HA 0.159 4.279 4.120 -0.000 0.000 0.272 59 V C 0.109 176.276 176.094 0.122 0.000 1.011 59 V CA -0.699 61.715 62.300 0.189 0.000 0.826 59 V CB 0.675 32.659 31.823 0.269 0.000 1.040 59 V HN 0.627 nan 8.190 nan 0.000 0.441 60 R N 3.023 123.574 120.500 0.085 0.000 2.633 60 R HA 0.076 4.416 4.340 -0.000 0.000 0.357 60 R C 1.103 177.420 176.300 0.028 0.000 0.923 60 R CA 0.293 56.417 56.100 0.040 0.000 1.046 60 R CB 0.157 30.473 30.300 0.026 0.000 0.924 60 R HN 0.827 nan 8.270 nan 0.000 0.413 61 G N 4.076 112.881 108.800 0.009 0.000 2.195 61 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.264 61 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.264 61 G C -0.015 174.882 174.900 -0.005 0.000 1.148 61 G CA -0.344 44.750 45.100 -0.011 0.000 1.023 61 G HN 0.532 nan 8.290 nan 0.000 0.429 62 K N 1.976 122.377 120.400 0.001 0.000 2.511 62 K HA -0.061 4.259 4.320 -0.000 0.000 0.277 62 K C 0.840 177.440 176.600 0.000 0.000 1.025 62 K CA 0.734 57.024 56.287 0.005 0.000 1.112 62 K CB 0.453 32.958 32.500 0.008 0.000 0.859 62 K HN 0.709 nan 8.250 nan 0.000 0.485 63 K N 3.064 123.466 120.400 0.003 0.000 2.298 63 K HA 0.204 4.524 4.320 -0.000 0.000 0.280 63 K C -0.467 176.138 176.600 0.007 0.000 1.032 63 K CA -0.153 56.137 56.287 0.005 0.000 0.958 63 K CB 0.890 33.394 32.500 0.006 0.000 0.978 63 K HN 0.295 nan 8.250 nan 0.000 0.472 64 K N 1.443 121.849 120.400 0.011 0.000 2.482 64 K HA 0.384 4.704 4.320 -0.000 0.000 0.257 64 K C -1.216 175.400 176.600 0.026 0.000 0.969 64 K CA -1.081 55.215 56.287 0.014 0.000 0.842 64 K CB 2.557 35.063 32.500 0.010 0.000 1.359 64 K HN 0.563 nan 8.250 nan 0.000 0.441 65 R N 1.928 122.445 120.500 0.028 0.000 2.807 65 R HA 0.598 4.938 4.340 -0.000 0.000 0.276 65 R C -1.744 174.586 176.300 0.050 0.000 0.979 65 R CA -0.732 55.393 56.100 0.042 0.000 0.928 65 R CB 1.286 31.600 30.300 0.023 0.000 1.191 65 R HN 0.628 nan 8.270 nan 0.000 0.471 66 L N 4.646 125.920 121.223 0.086 0.000 2.568 66 L HA 0.442 4.782 4.340 -0.000 0.000 0.262 66 L C -0.096 176.851 176.870 0.128 0.000 0.980 66 L CA 0.480 55.379 54.840 0.098 0.000 0.882 66 L CB 1.119 43.245 42.059 0.111 0.000 1.198 66 L HN 1.033 nan 8.230 nan 0.000 0.425 67 G N 4.749 113.568 108.800 0.031 0.000 2.509 67 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.256 67 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.256 67 G C 0.181 174.960 174.900 -0.202 0.000 1.152 67 G CA 0.421 45.486 45.100 -0.059 0.000 0.951 67 G HN 1.014 nan 8.290 nan 0.000 0.559 68 R N -0.156 120.037 120.500 -0.511 0.000 2.515 68 R HA 0.519 4.859 4.340 -0.000 0.000 0.294 68 R C -0.142 175.799 176.300 -0.599 0.000 1.021 68 R CA -0.096 55.709 56.100 -0.492 0.000 1.081 68 R CB -0.298 29.718 30.300 -0.473 0.000 1.263 68 R HN 0.474 nan 8.270 nan 0.000 0.557 69 Y N 1.174 121.472 120.300 -0.003 0.000 2.700 69 Y HA 0.260 4.810 4.550 -0.000 0.000 0.333 69 Y C -0.008 175.890 175.900 -0.004 0.000 1.036 69 Y CA -1.124 56.974 58.100 -0.004 0.000 1.287 69 Y CB 0.816 39.274 38.460 -0.004 0.000 1.132 69 Y HN 0.081 nan 8.280 nan 0.000 0.510 70 L N 3.565 124.847 121.223 0.098 0.000 2.418 70 L HA 0.518 4.858 4.340 -0.000 0.000 0.274 70 L C 0.474 177.388 176.870 0.072 0.000 1.135 70 L CA 0.474 55.349 54.840 0.058 0.000 0.870 70 L CB 0.088 42.165 42.059 0.030 0.000 1.154 70 L HN 0.763 nan 8.230 nan 0.000 0.462 71 G N 3.850 112.681 108.800 0.053 0.000 2.708 71 G HA2 0.610 4.570 3.960 -0.000 0.000 0.289 71 G HA3 0.610 4.570 3.960 -0.000 0.000 0.289 71 G C -1.916 172.995 174.900 0.019 0.000 1.416 71 G CA -0.666 44.456 45.100 0.038 0.000 0.829 71 G HN 0.395 nan 8.290 nan 0.000 0.480 72 K N 0.278 120.683 120.400 0.008 0.000 2.482 72 K HA 0.504 4.824 4.320 -0.000 0.000 0.251 72 K C -0.015 176.579 176.600 -0.011 0.000 0.936 72 K CA -0.684 55.603 56.287 -0.001 0.000 0.791 72 K CB 2.331 34.829 32.500 -0.003 0.000 1.213 72 K HN 0.454 nan 8.250 nan 0.000 0.428 73 R N 2.458 122.948 120.500 -0.017 0.000 2.679 73 R HA 0.221 4.561 4.340 -0.000 0.000 0.269 73 R C -1.943 174.334 176.300 -0.040 0.000 1.076 73 R CA -1.453 54.627 56.100 -0.032 0.000 1.160 73 R CB 0.075 30.351 30.300 -0.041 0.000 1.054 73 R HN 0.477 nan 8.270 nan 0.000 0.507 74 P HA -0.002 nan 4.420 nan 0.000 0.269 74 P C -1.058 176.206 177.300 -0.060 0.000 1.209 74 P CA 0.088 63.155 63.100 -0.055 0.000 0.776 74 P CB 0.505 32.166 31.700 -0.065 0.000 0.876 75 D N 1.818 122.195 120.400 -0.039 0.000 2.345 75 D HA 0.291 4.931 4.640 -0.000 0.000 0.247 75 D C 0.347 176.643 176.300 -0.007 0.000 1.108 75 D CA 0.253 54.245 54.000 -0.014 0.000 0.894 75 D CB 0.592 41.386 40.800 -0.009 0.000 1.203 75 D HN 0.249 nan 8.370 nan 0.000 0.430 76 R N 1.091 121.617 120.500 0.043 0.000 2.888 76 R HA 0.597 4.937 4.340 -0.000 0.000 0.266 76 R C -0.681 175.764 176.300 0.242 0.000 1.020 76 R CA -1.117 55.034 56.100 0.084 0.000 0.963 76 R CB 1.704 31.964 30.300 -0.068 0.000 1.197 76 R HN 0.218 nan 8.270 nan 0.000 0.481 77 K N 1.310 121.854 120.400 0.239 0.000 2.318 77 K HA 0.458 4.778 4.320 -0.000 0.000 0.249 77 K C -1.453 175.272 176.600 0.208 0.000 0.942 77 K CA -0.920 55.432 56.287 0.109 0.000 0.808 77 K CB 1.456 33.904 32.500 -0.087 0.000 1.189 77 K HN 0.700 nan 8.250 nan 0.000 0.428 78 K N 1.198 121.635 120.400 0.061 0.000 2.468 78 K HA 0.684 5.004 4.320 -0.000 0.000 0.252 78 K C -1.721 174.841 176.600 -0.063 0.000 0.932 78 K CA -1.034 55.243 56.287 -0.016 0.000 0.794 78 K CB 2.116 34.436 32.500 -0.299 0.000 1.241 78 K HN 0.470 nan 8.250 nan 0.000 0.428 79 A N 4.062 126.869 122.820 -0.022 0.000 2.318 79 A HA 0.538 4.858 4.320 -0.000 0.000 0.324 79 A C -0.848 176.759 177.584 0.038 0.000 1.170 79 A CA -0.963 51.072 52.037 -0.005 0.000 0.810 79 A CB 0.896 19.897 19.000 0.003 0.000 1.198 79 A HN 0.820 nan 8.150 nan 0.000 0.484 80 I N 4.997 125.573 120.570 0.010 0.000 2.382 80 I HA 0.544 4.714 4.170 -0.000 0.000 0.285 80 I C -0.697 175.448 176.117 0.047 0.000 1.007 80 I CA -0.478 60.841 61.300 0.031 0.000 1.142 80 I CB 0.935 38.912 38.000 -0.038 0.000 1.289 80 I HN 0.476 nan 8.210 nan 0.000 0.453 81 V N 4.707 124.687 119.914 0.110 0.000 2.850 81 V HA 0.600 4.720 4.120 -0.000 0.000 0.315 81 V C -0.401 175.751 176.094 0.097 0.000 1.064 81 V CA -0.784 61.566 62.300 0.084 0.000 0.979 81 V CB 1.569 33.433 31.823 0.068 0.000 1.039 81 V HN 0.818 nan 8.190 nan 0.000 0.452 82 Q N 2.248 122.085 119.800 0.061 0.000 2.347 82 Q HA 0.592 4.932 4.340 -0.000 0.000 0.262 82 Q C -0.714 175.328 176.000 0.071 0.000 0.980 82 Q CA -0.517 55.319 55.803 0.056 0.000 0.867 82 Q CB 1.482 30.234 28.738 0.023 0.000 1.242 82 Q HN 1.033 nan 8.270 nan 0.000 0.453 83 V N 1.791 121.775 119.914 0.116 0.000 2.686 83 V HA 0.793 4.912 4.120 -0.000 0.000 0.295 83 V C 0.433 176.564 176.094 0.063 0.000 1.057 83 V CA -0.840 61.518 62.300 0.096 0.000 1.012 83 V CB 0.768 32.677 31.823 0.143 0.000 1.006 83 V HN 0.928 nan 8.190 nan 0.000 0.477 84 A N 5.881 128.725 122.820 0.040 0.000 2.584 84 A HA 0.301 4.621 4.320 -0.000 0.000 0.239 84 A C -1.360 176.243 177.584 0.032 0.000 1.043 84 A CA -0.437 51.617 52.037 0.028 0.000 0.756 84 A CB -0.828 18.183 19.000 0.020 0.000 0.963 84 A HN 0.924 nan 8.150 nan 0.000 0.511 85 P HA 0.040 nan 4.420 nan 0.000 0.264 85 P C 0.904 178.218 177.300 0.024 0.000 1.179 85 P CA 1.576 64.689 63.100 0.023 0.000 0.763 85 P CB 0.485 32.194 31.700 0.015 0.000 0.806 86 G N 1.563 110.379 108.800 0.026 0.000 2.175 86 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.244 86 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.244 86 G C 0.040 174.958 174.900 0.029 0.000 0.982 86 G CA 0.477 45.591 45.100 0.024 0.000 0.641 86 G HN 0.871 nan 8.290 nan 0.000 0.527 87 Q N -0.578 119.245 119.800 0.040 0.000 2.892 87 Q HA 0.843 5.183 4.340 -0.000 0.000 0.307 87 Q C -0.466 175.575 176.000 0.068 0.000 1.039 87 Q CA -0.785 55.042 55.803 0.040 0.000 0.792 87 Q CB 1.754 30.509 28.738 0.027 0.000 1.504 87 Q HN 0.627 nan 8.270 nan 0.000 0.487 88 K N -0.698 119.726 120.400 0.040 0.000 2.658 88 K HA 0.452 4.772 4.320 -0.000 0.000 0.293 88 K C -1.521 174.988 176.600 -0.151 0.000 1.026 88 K CA -0.877 55.437 56.287 0.044 0.000 0.871 88 K CB 0.952 33.523 32.500 0.119 0.000 1.524 88 K HN 0.604 nan 8.250 nan 0.000 0.400 89 I N 2.908 123.190 120.570 -0.481 0.000 2.287 89 I HA 0.090 4.260 4.170 -0.000 0.000 0.290 89 I C 0.960 176.903 176.117 -0.291 0.000 1.069 89 I CA -0.642 60.344 61.300 -0.523 0.000 1.237 89 I CB 1.148 38.498 38.000 -1.083 0.000 1.418 89 I HN 0.620 nan 8.210 nan 0.000 0.481 90 E N 4.486 124.626 120.200 -0.101 0.000 2.160 90 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 90 E C 1.965 178.555 176.600 -0.017 0.000 0.991 90 E CA 1.019 57.396 56.400 -0.038 0.000 0.810 90 E CB 0.008 29.710 29.700 0.002 0.000 0.742 90 E HN 0.767 nan 8.360 nan 0.000 0.466 91 A N 0.482 123.319 122.820 0.028 0.000 2.258 91 A HA 0.034 4.354 4.320 -0.000 0.000 0.206 91 A C 1.814 179.428 177.584 0.050 0.000 1.222 91 A CA 0.494 52.593 52.037 0.104 0.000 0.822 91 A CB -0.296 18.880 19.000 0.293 0.000 0.804 91 A HN 0.155 nan 8.150 nan 0.000 0.483 92 L N -1.298 119.875 121.223 -0.084 0.000 2.902 92 L HA 0.130 4.470 4.340 -0.000 0.000 0.254 92 L C -0.172 176.699 176.870 0.002 0.000 1.115 92 L CA -0.107 54.672 54.840 -0.102 0.000 0.947 92 L CB 0.035 41.852 42.059 -0.403 0.000 1.369 92 L HN 0.201 nan 8.230 nan 0.000 0.538 93 E N 2.171 122.352 120.200 -0.032 0.000 2.383 93 E HA 0.263 4.613 4.350 -0.000 0.000 0.257 93 E C 0.370 177.037 176.600 0.112 0.000 1.079 93 E CA 0.390 56.835 56.400 0.076 0.000 0.934 93 E CB 0.936 30.659 29.700 0.039 0.000 0.978 93 E HN 0.360 nan 8.360 nan 0.000 0.462 94 G N 0.739 109.635 108.800 0.161 0.000 3.159 94 G HA2 0.702 4.662 3.960 -0.000 0.000 0.150 94 G HA3 0.702 4.662 3.960 -0.000 0.000 0.150 94 G C -0.712 174.162 174.900 -0.045 0.000 1.193 94 G CA 0.216 45.360 45.100 0.074 0.000 1.177 94 G HN 0.775 nan 8.290 nan 0.000 0.635 95 L N 0.000 121.138 121.223 -0.141 0.000 2.949 95 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 95 L CA 0.000 nan 54.840 nan 0.000 0.813 95 L CB 0.000 nan 42.059 nan 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502