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 2nsb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEVKELERDK NRVVLEYVFG AEEIAQAEDK AVRYLNQRVE IPGFRKGRIP DATA SEQUENCE KNVLKMKLGE EFQEYTLDFL MDLIPDTLKD RKLILSPIVT ERELKDVTAR DATA SEQUENCE VVVEVHEEP 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 0.000 176.230 176.300 -0.117 0.000 1.140 1 M CA 0.000 55.224 55.300 -0.126 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.051 0.000 1.302 2 E N 2.264 122.380 120.200 -0.140 0.000 2.129 2 E HA 0.558 4.908 4.350 0.000 0.000 0.268 2 E C -1.610 174.875 176.600 -0.192 0.000 0.900 2 E CA -0.301 56.024 56.400 -0.125 0.000 0.755 2 E CB 2.036 31.686 29.700 -0.084 0.000 1.117 2 E HN 0.445 nan 8.360 nan 0.000 0.410 3 V N 4.984 124.745 119.914 -0.256 0.000 2.539 3 V HA 0.556 4.676 4.120 0.000 0.000 0.292 3 V C -0.876 175.048 176.094 -0.284 0.000 1.045 3 V CA -0.449 61.595 62.300 -0.426 0.000 0.945 3 V CB 1.454 32.802 31.823 -0.791 0.000 0.993 3 V HN 0.567 nan 8.190 nan 0.000 0.464 4 K N 5.369 125.615 120.400 -0.256 0.000 2.507 4 K HA 0.326 4.646 4.320 0.000 0.000 0.252 4 K C -0.560 175.950 176.600 -0.150 0.000 0.943 4 K CA -0.487 55.703 56.287 -0.163 0.000 0.808 4 K CB 1.771 34.204 32.500 -0.111 0.000 1.142 4 K HN 0.960 nan 8.250 nan 0.000 0.426 5 E N 5.687 125.814 120.200 -0.122 0.000 2.324 5 E HA 0.040 4.390 4.350 0.000 0.000 0.271 5 E C 0.242 176.804 176.600 -0.063 0.000 1.028 5 E CA -0.103 56.242 56.400 -0.092 0.000 0.890 5 E CB 0.567 30.223 29.700 -0.074 0.000 1.004 5 E HN 0.560 nan 8.360 nan 0.000 0.431 6 L N 3.598 124.790 121.223 -0.051 0.000 2.228 6 L HA 0.155 4.495 4.340 0.000 0.000 0.196 6 L C 0.990 177.844 176.870 -0.026 0.000 1.162 6 L CA 0.317 55.136 54.840 -0.034 0.000 0.801 6 L CB -0.559 41.484 42.059 -0.026 0.000 0.983 6 L HN 0.652 nan 8.230 nan 0.000 0.471 7 E N 0.494 120.681 120.200 -0.021 0.000 2.263 7 E HA 0.514 4.864 4.350 0.000 0.000 0.264 7 E C -0.678 175.913 176.600 -0.015 0.000 0.923 7 E CA -0.901 55.489 56.400 -0.016 0.000 0.802 7 E CB 2.367 32.061 29.700 -0.010 0.000 1.228 7 E HN 0.093 nan 8.360 nan 0.000 0.417 8 R N 1.565 122.057 120.500 -0.012 0.000 2.473 8 R HA 0.160 4.500 4.340 0.000 0.000 0.303 8 R C -1.531 174.764 176.300 -0.007 0.000 1.002 8 R CA -0.545 55.549 56.100 -0.011 0.000 0.884 8 R CB 1.169 31.461 30.300 -0.013 0.000 1.173 8 R HN 0.631 nan 8.270 nan 0.000 0.464 9 D N 5.013 125.410 120.400 -0.005 0.000 2.622 9 D HA 0.234 4.874 4.640 0.000 0.000 0.262 9 D C -0.130 176.169 176.300 -0.003 0.000 1.189 9 D CA -0.017 53.980 54.000 -0.004 0.000 0.985 9 D CB 0.164 40.963 40.800 -0.002 0.000 0.994 9 D HN 0.735 nan 8.370 nan 0.000 0.513 10 K N 1.294 121.692 120.400 -0.004 0.000 7.465 10 K HA -0.343 3.977 4.320 0.000 0.000 0.355 10 K C 0.542 177.140 176.600 -0.003 0.000 0.642 10 K CA 1.964 58.249 56.287 -0.003 0.000 1.228 10 K CB -1.274 31.225 32.500 -0.002 0.000 0.788 10 K HN 0.476 nan 8.250 nan 0.000 0.961 11 N N 1.335 120.034 118.700 -0.001 0.000 2.204 11 N HA 0.065 4.805 4.740 0.000 0.000 0.219 11 N C -0.109 175.402 175.510 0.002 0.000 1.151 11 N CA -0.293 52.757 53.050 0.000 0.000 0.867 11 N CB 0.621 39.109 38.487 0.001 0.000 1.043 11 N HN 0.262 nan 8.380 nan 0.000 0.516 12 R N 1.507 122.008 120.500 0.001 0.000 2.272 12 R HA 0.401 4.742 4.340 0.000 0.000 0.323 12 R C -1.235 175.066 176.300 0.001 0.000 1.002 12 R CA -0.467 55.634 56.100 0.003 0.000 0.900 12 R CB 0.586 30.887 30.300 0.002 0.000 1.151 12 R HN -0.040 nan 8.270 nan 0.000 0.507 13 V N 3.146 123.061 119.914 0.002 0.000 3.211 13 V HA 0.511 4.631 4.120 0.000 0.000 0.319 13 V C -0.204 175.891 176.094 0.001 0.000 1.096 13 V CA -0.862 61.436 62.300 -0.003 0.000 1.029 13 V CB 2.029 33.847 31.823 -0.007 0.000 1.137 13 V HN 0.437 nan 8.190 nan 0.000 0.453 14 V N 2.669 122.579 119.914 -0.006 0.000 2.516 14 V HA 0.366 4.486 4.120 0.000 0.000 0.271 14 V C -0.468 175.616 176.094 -0.018 0.000 0.992 14 V CA -0.173 62.127 62.300 0.000 0.000 0.857 14 V CB 1.020 32.843 31.823 0.000 0.000 1.047 14 V HN 0.636 nan 8.190 nan 0.000 0.455 15 L N 2.585 123.796 121.223 -0.021 0.000 2.421 15 L HA 0.634 4.975 4.340 0.000 0.000 0.263 15 L C 0.415 177.235 176.870 -0.082 0.000 1.122 15 L CA -0.250 54.531 54.840 -0.099 0.000 0.804 15 L CB 1.001 42.950 42.059 -0.182 0.000 1.150 15 L HN 0.540 nan 8.230 nan 0.000 0.457 16 E N 1.327 121.425 120.200 -0.170 0.000 2.207 16 E HA 0.263 4.613 4.350 0.000 0.000 0.250 16 E C -1.657 174.842 176.600 -0.169 0.000 0.890 16 E CA -0.604 55.742 56.400 -0.089 0.000 0.749 16 E CB 0.807 30.469 29.700 -0.062 0.000 1.193 16 E HN 0.421 nan 8.360 nan 0.000 0.423 17 Y N 2.124 122.380 120.300 -0.074 0.000 2.316 17 Y HA 0.276 4.826 4.550 0.000 0.000 0.331 17 Y C 0.074 175.827 175.900 -0.245 0.000 1.083 17 Y CA -0.398 57.569 58.100 -0.221 0.000 1.206 17 Y CB 1.404 39.706 38.460 -0.262 0.000 1.195 17 Y HN 0.201 nan 8.280 nan 0.000 0.497 18 V N 5.374 125.160 119.914 -0.213 0.000 2.444 18 V HA 0.349 4.469 4.120 0.000 0.000 0.294 18 V C -0.681 175.284 176.094 -0.215 0.000 1.022 18 V CA -1.244 60.998 62.300 -0.097 0.000 0.850 18 V CB 0.870 32.674 31.823 -0.032 0.000 0.992 18 V HN 0.483 nan 8.190 nan 0.000 0.426 19 F N 2.227 122.220 119.950 0.072 0.000 2.399 19 F HA 0.684 5.211 4.527 0.000 0.000 0.334 19 F C 1.335 177.161 175.800 0.043 0.000 1.097 19 F CA -0.176 57.860 58.000 0.059 0.000 1.076 19 F CB 1.151 40.181 39.000 0.050 0.000 1.162 19 F HN 0.631 nan 8.300 nan 0.000 0.495 20 G N 0.697 109.616 108.800 0.199 0.000 2.590 20 G HA2 0.321 4.281 3.960 0.000 0.000 0.276 20 G HA3 0.321 4.281 3.960 0.000 0.000 0.276 20 G C 0.779 175.754 174.900 0.125 0.000 1.337 20 G CA 0.002 45.176 45.100 0.124 0.000 1.030 20 G HN 0.841 nan 8.290 nan 0.000 0.534 21 A N -1.559 121.311 122.820 0.084 0.000 1.861 21 A HA 0.080 4.400 4.320 0.000 0.000 0.212 21 A C 2.140 179.761 177.584 0.061 0.000 1.199 21 A CA 1.713 53.791 52.037 0.068 0.000 0.613 21 A CB -0.598 18.432 19.000 0.050 0.000 0.846 21 A HN 0.591 nan 8.150 nan 0.000 0.446 22 E N 0.291 120.524 120.200 0.054 0.000 2.085 22 E HA -0.224 4.127 4.350 0.000 0.000 0.194 22 E C 1.906 178.536 176.600 0.049 0.000 0.994 22 E CA 1.495 57.921 56.400 0.043 0.000 0.801 22 E CB -0.269 29.453 29.700 0.038 0.000 0.743 22 E HN 0.697 nan 8.360 nan 0.000 0.453 23 E N 0.031 120.277 120.200 0.077 0.000 2.130 23 E HA -0.197 4.153 4.350 0.000 0.000 0.196 23 E C 2.256 178.886 176.600 0.050 0.000 0.998 23 E CA 1.140 57.596 56.400 0.094 0.000 0.806 23 E CB -0.162 29.657 29.700 0.198 0.000 0.738 23 E HN 0.353 nan 8.360 nan 0.000 0.459 24 I N 0.657 121.261 120.570 0.056 0.000 2.394 24 I HA -0.220 3.950 4.170 0.000 0.000 0.251 24 I C 2.518 178.646 176.117 0.019 0.000 1.136 24 I CA 0.577 61.890 61.300 0.022 0.000 1.425 24 I CB -0.311 37.716 38.000 0.046 0.000 1.079 24 I HN 0.070 nan 8.210 nan 0.000 0.425 25 A N 0.815 123.651 122.820 0.027 0.000 1.851 25 A HA -0.289 4.031 4.320 0.000 0.000 0.216 25 A C 2.267 179.847 177.584 -0.006 0.000 1.195 25 A CA 1.835 53.884 52.037 0.021 0.000 0.622 25 A CB -0.789 18.223 19.000 0.019 0.000 0.831 25 A HN 0.429 nan 8.150 nan 0.000 0.444 26 Q N -0.613 119.175 119.800 -0.019 0.000 2.077 26 Q HA -0.155 4.185 4.340 0.000 0.000 0.206 26 Q C 2.444 178.377 176.000 -0.111 0.000 0.989 26 Q CA 1.700 57.469 55.803 -0.056 0.000 0.853 26 Q CB -0.491 28.225 28.738 -0.037 0.000 0.907 26 Q HN 0.687 nan 8.270 nan 0.000 0.418 27 A N 1.099 123.867 122.820 -0.086 0.000 1.892 27 A HA -0.299 4.021 4.320 0.000 0.000 0.218 27 A C 1.911 179.419 177.584 -0.128 0.000 1.188 27 A CA 1.838 53.815 52.037 -0.100 0.000 0.631 27 A CB -0.612 18.347 19.000 -0.069 0.000 0.822 27 A HN 0.392 nan 8.150 nan 0.000 0.447 28 E N -0.446 119.724 120.200 -0.050 0.000 2.038 28 E HA -0.227 4.123 4.350 0.000 0.000 0.195 28 E C 1.679 178.267 176.600 -0.021 0.000 1.000 28 E CA 1.368 57.780 56.400 0.020 0.000 0.803 28 E CB -0.182 29.611 29.700 0.154 0.000 0.750 28 E HN 0.546 nan 8.360 nan 0.000 0.448 29 D N 0.349 120.717 120.400 -0.053 0.000 2.133 29 D HA -0.173 4.467 4.640 0.000 0.000 0.195 29 D C 1.735 177.897 176.300 -0.230 0.000 0.997 29 D CA 1.175 55.122 54.000 -0.088 0.000 0.840 29 D CB -0.132 40.620 40.800 -0.080 0.000 0.947 29 D HN 0.118 nan 8.370 nan 0.000 0.452 30 K N 0.476 120.602 120.400 -0.456 0.000 2.103 30 K HA -0.087 4.234 4.320 0.000 0.000 0.207 30 K C 2.073 178.111 176.600 -0.937 0.000 1.048 30 K CA 1.118 56.898 56.287 -0.844 0.000 0.930 30 K CB -0.074 31.550 32.500 -1.459 0.000 0.716 30 K HN 0.068 nan 8.250 nan 0.000 0.444 31 A N 1.263 123.668 122.820 -0.690 0.000 1.828 31 A HA -0.146 4.174 4.320 0.000 0.000 0.215 31 A C 2.372 179.954 177.584 -0.003 0.000 1.203 31 A CA 1.695 53.661 52.037 -0.119 0.000 0.614 31 A CB -0.998 17.864 19.000 -0.230 0.000 0.844 31 A HN 0.038 nan 8.150 nan 0.000 0.445 32 V N 0.343 120.317 119.914 0.100 0.000 2.252 32 V HA -0.396 3.724 4.120 0.000 0.000 0.255 32 V C 2.659 178.780 176.094 0.046 0.000 1.071 32 V CA 2.812 65.209 62.300 0.163 0.000 1.050 32 V CB -0.995 30.895 31.823 0.113 0.000 0.654 32 V HN 0.643 nan 8.190 nan 0.000 0.448 33 R N -1.139 119.349 120.500 -0.021 0.000 2.082 33 R HA -0.217 4.123 4.340 0.000 0.000 0.228 33 R C 2.424 178.720 176.300 -0.006 0.000 1.140 33 R CA 2.225 58.303 56.100 -0.037 0.000 0.920 33 R CB -0.651 29.600 30.300 -0.081 0.000 0.828 33 R HN 0.591 nan 8.270 nan 0.000 0.430 34 Y N 1.165 121.394 120.300 -0.117 0.000 2.173 34 Y HA -0.312 4.238 4.550 0.000 0.000 0.282 34 Y C 1.780 177.618 175.900 -0.104 0.000 1.192 34 Y CA 1.967 60.028 58.100 -0.066 0.000 1.176 34 Y CB -0.160 38.343 38.460 0.070 0.000 0.969 34 Y HN 0.136 nan 8.280 nan 0.000 0.519 35 L N -0.236 121.014 121.223 0.045 0.000 2.068 35 L HA -0.207 4.133 4.340 0.000 0.000 0.204 35 L C 2.287 179.115 176.870 -0.070 0.000 1.076 35 L CA 1.089 55.913 54.840 -0.025 0.000 0.753 35 L CB -0.708 41.393 42.059 0.070 0.000 0.910 35 L HN 0.201 nan 8.230 nan 0.000 0.439 36 N N 0.507 119.182 118.700 -0.042 0.000 2.182 36 N HA -0.252 4.488 4.740 0.000 0.000 0.192 36 N C 1.345 176.815 175.510 -0.067 0.000 1.007 36 N CA 1.413 54.435 53.050 -0.046 0.000 0.873 36 N CB -0.207 38.257 38.487 -0.040 0.000 0.998 36 N HN 0.539 nan 8.380 nan 0.000 0.436 37 Q N -0.564 119.167 119.800 -0.114 0.000 2.247 37 Q HA 0.210 4.550 4.340 0.000 0.000 0.205 37 Q C 1.088 176.997 176.000 -0.153 0.000 0.896 37 Q CA 0.054 55.783 55.803 -0.123 0.000 0.950 37 Q CB 0.694 29.347 28.738 -0.142 0.000 1.054 37 Q HN 0.199 nan 8.270 nan 0.000 0.482 38 R N -0.562 119.850 120.500 -0.146 0.000 2.635 38 R HA 0.135 4.475 4.340 0.000 0.000 0.241 38 R C -0.107 176.165 176.300 -0.047 0.000 0.941 38 R CA 0.173 56.196 56.100 -0.129 0.000 1.014 38 R CB 1.496 31.661 30.300 -0.225 0.000 1.517 38 R HN 0.106 nan 8.270 nan 0.000 0.594 39 V N -1.429 118.471 119.914 -0.023 0.000 3.046 39 V HA 0.631 4.751 4.120 0.000 0.000 0.316 39 V C -0.828 175.279 176.094 0.022 0.000 1.104 39 V CA -0.903 61.406 62.300 0.015 0.000 1.006 39 V CB 2.447 34.295 31.823 0.042 0.000 1.058 39 V HN -0.127 nan 8.190 nan 0.000 0.440 40 E N 2.212 122.435 120.200 0.039 0.000 2.222 40 E HA 0.590 4.940 4.350 0.000 0.000 0.267 40 E C -1.487 175.163 176.600 0.084 0.000 0.884 40 E CA -0.554 55.880 56.400 0.056 0.000 0.764 40 E CB 2.495 32.222 29.700 0.045 0.000 1.169 40 E HN 0.608 nan 8.360 nan 0.000 0.413 41 I N 3.079 123.732 120.570 0.138 0.000 2.418 41 I HA 0.260 4.430 4.170 0.000 0.000 0.287 41 I C -2.327 173.934 176.117 0.239 0.000 1.008 41 I CA -2.826 58.601 61.300 0.212 0.000 1.104 41 I CB 1.220 39.388 38.000 0.281 0.000 1.264 41 I HN 0.046 nan 8.210 nan 0.000 0.438 42 P HA 0.169 nan 4.420 nan 0.000 0.250 42 P C 0.862 178.120 177.300 -0.070 0.000 1.198 42 P CA 0.762 63.884 63.100 0.037 0.000 1.118 42 P CB 0.043 31.759 31.700 0.028 0.000 1.208 43 G N 1.155 109.843 108.800 -0.187 0.000 2.370 43 G HA2 -0.120 3.840 3.960 0.000 0.000 0.174 43 G HA3 -0.120 3.840 3.960 0.000 0.000 0.174 43 G C -0.318 174.051 174.900 -0.884 0.000 1.002 43 G CA -0.662 44.112 45.100 -0.543 0.000 0.730 43 G HN 0.347 nan 8.290 nan 0.000 0.497 44 F N -0.074 119.874 119.950 -0.003 0.000 2.599 44 F HA 0.822 5.349 4.527 0.000 0.000 0.311 44 F C 0.353 176.150 175.800 -0.004 0.000 1.076 44 F CA -1.263 56.735 58.000 -0.004 0.000 0.937 44 F CB 1.513 40.511 39.000 -0.004 0.000 1.282 44 F HN 0.093 nan 8.300 nan 0.000 0.460 45 R N 1.525 122.134 120.500 0.182 0.000 2.582 45 R HA 0.211 4.551 4.340 0.000 0.000 0.271 45 R C -0.054 176.298 176.300 0.087 0.000 1.078 45 R CA -0.553 55.604 56.100 0.095 0.000 1.127 45 R CB 0.583 30.922 30.300 0.065 0.000 1.038 45 R HN 0.436 nan 8.270 nan 0.000 0.500 46 K N 2.599 123.029 120.400 0.051 0.000 2.491 46 K HA -0.033 4.287 4.320 0.000 0.000 0.279 46 K C -0.119 176.492 176.600 0.019 0.000 1.026 46 K CA 1.484 57.790 56.287 0.031 0.000 1.070 46 K CB -0.208 32.301 32.500 0.015 0.000 0.887 46 K HN 0.857 nan 8.250 nan 0.000 0.481 47 G N 4.938 113.741 108.800 0.006 0.000 2.314 47 G HA2 -0.240 3.720 3.960 0.000 0.000 0.292 47 G HA3 -0.240 3.720 3.960 0.000 0.000 0.292 47 G C 0.323 175.220 174.900 -0.005 0.000 1.059 47 G CA 0.313 45.407 45.100 -0.011 0.000 0.982 47 G HN 0.682 nan 8.290 nan 0.000 0.505 48 R N -1.483 119.020 120.500 0.005 0.000 2.526 48 R HA 0.166 4.506 4.340 0.000 0.000 0.346 48 R C 0.695 176.960 176.300 -0.058 0.000 0.926 48 R CA -0.261 55.844 56.100 0.008 0.000 1.147 48 R CB 0.152 30.492 30.300 0.066 0.000 1.629 48 R HN 0.433 nan 8.270 nan 0.000 0.516 49 I N 3.499 123.991 120.570 -0.129 0.000 2.662 49 I HA 0.068 4.239 4.170 0.000 0.000 0.285 49 I C -2.024 173.900 176.117 -0.320 0.000 1.161 49 I CA -1.327 59.752 61.300 -0.367 0.000 1.415 49 I CB -0.171 37.665 38.000 -0.273 0.000 1.385 49 I HN -0.226 nan 8.210 nan 0.000 0.552 50 P HA 0.079 nan 4.420 nan 0.000 0.272 50 P C 0.566 177.729 177.300 -0.229 0.000 1.230 50 P CA -0.547 62.398 63.100 -0.259 0.000 0.788 50 P CB 0.714 32.268 31.700 -0.244 0.000 0.949 51 K N 1.993 122.295 120.400 -0.163 0.000 2.057 51 K HA -0.177 4.143 4.320 0.000 0.000 0.207 51 K C 1.370 177.811 176.600 -0.266 0.000 1.049 51 K CA 1.802 57.970 56.287 -0.199 0.000 0.931 51 K CB -0.385 32.035 32.500 -0.134 0.000 0.714 51 K HN 0.347 nan 8.250 nan 0.000 0.440 52 N N -0.110 118.475 118.700 -0.192 0.000 2.205 52 N HA -0.170 4.570 4.740 0.000 0.000 0.186 52 N C 1.616 177.021 175.510 -0.174 0.000 1.015 52 N CA 1.238 54.190 53.050 -0.164 0.000 0.862 52 N CB 0.001 38.428 38.487 -0.100 0.000 0.986 52 N HN 0.005 nan 8.380 nan 0.000 0.429 53 V N 1.745 121.533 119.914 -0.210 0.000 2.255 53 V HA -0.193 3.927 4.120 0.000 0.000 0.243 53 V C 2.297 178.284 176.094 -0.179 0.000 1.038 53 V CA 1.378 63.557 62.300 -0.201 0.000 1.008 53 V CB -0.684 30.909 31.823 -0.384 0.000 0.645 53 V HN 0.239 nan 8.190 nan 0.000 0.449 54 L N -0.288 120.804 121.223 -0.218 0.000 1.971 54 L HA -0.265 4.075 4.340 0.000 0.000 0.215 54 L C 2.595 179.305 176.870 -0.267 0.000 1.072 54 L CA 2.016 56.752 54.840 -0.173 0.000 0.758 54 L CB -0.818 41.167 42.059 -0.125 0.000 0.889 54 L HN 0.245 nan 8.230 nan 0.000 0.433 55 K N -0.564 119.509 120.400 -0.545 0.000 2.293 55 K HA -0.245 4.075 4.320 0.000 0.000 0.204 55 K C 1.986 178.461 176.600 -0.208 0.000 1.045 55 K CA 1.771 57.736 56.287 -0.537 0.000 0.933 55 K CB -0.053 32.130 32.500 -0.528 0.000 0.736 55 K HN 0.345 nan 8.250 nan 0.000 0.463 56 M N -0.786 118.726 119.600 -0.147 0.000 2.491 56 M HA 0.030 4.510 4.480 0.000 0.000 0.259 56 M C 0.244 176.526 176.300 -0.030 0.000 1.163 56 M CA 0.620 55.879 55.300 -0.068 0.000 1.109 56 M CB 0.813 33.378 32.600 -0.057 0.000 1.353 56 M HN -0.243 nan 8.290 nan 0.000 0.500 57 K N 0.770 121.151 120.400 -0.032 0.000 2.514 57 K HA 0.309 4.629 4.320 0.000 0.000 0.207 57 K C 0.668 177.288 176.600 0.034 0.000 1.035 57 K CA 0.061 56.352 56.287 0.007 0.000 1.113 57 K CB 1.051 33.560 32.500 0.014 0.000 0.846 57 K HN 0.314 nan 8.250 nan 0.000 0.491 58 L N -1.270 119.978 121.223 0.043 0.000 3.076 58 L HA 0.176 4.516 4.340 0.000 0.000 0.271 58 L C 0.943 177.876 176.870 0.104 0.000 1.152 58 L CA 0.816 55.720 54.840 0.107 0.000 0.996 58 L CB -0.210 41.969 42.059 0.200 0.000 1.453 58 L HN 0.390 nan 8.230 nan 0.000 0.571 59 G N 1.282 110.124 108.800 0.069 0.000 2.575 59 G HA2 -0.347 3.614 3.960 0.000 0.000 0.267 59 G HA3 -0.347 3.614 3.960 0.000 0.000 0.267 59 G C 0.702 175.659 174.900 0.095 0.000 1.264 59 G CA 0.395 45.532 45.100 0.062 0.000 0.935 59 G HN 0.321 nan 8.290 nan 0.000 0.568 60 E N 0.604 120.845 120.200 0.068 0.000 2.463 60 E HA -0.050 4.300 4.350 0.000 0.000 0.201 60 E C 2.218 178.856 176.600 0.063 0.000 1.045 60 E CA 0.869 57.308 56.400 0.066 0.000 0.872 60 E CB -0.036 29.682 29.700 0.031 0.000 0.797 60 E HN 0.610 nan 8.360 nan 0.000 0.538 61 E N 0.024 120.270 120.200 0.076 0.000 2.072 61 E HA -0.171 4.179 4.350 0.000 0.000 0.191 61 E C 1.716 178.376 176.600 0.099 0.000 0.985 61 E CA 0.648 57.070 56.400 0.036 0.000 0.801 61 E CB -0.116 29.618 29.700 0.057 0.000 0.750 61 E HN 0.264 nan 8.360 nan 0.000 0.452 62 F N 2.064 122.065 119.950 0.085 0.000 2.216 62 F HA -0.229 4.298 4.527 0.001 0.000 0.300 62 F C 2.466 178.333 175.800 0.112 0.000 1.085 62 F CA 1.633 59.726 58.000 0.156 0.000 1.326 62 F CB 0.009 39.073 39.000 0.106 0.000 1.027 62 F HN -0.047 nan 8.300 nan 0.000 0.497 63 Q N 0.046 119.971 119.800 0.208 0.000 2.119 63 Q HA -0.194 4.146 4.340 0.000 0.000 0.201 63 Q C 2.111 178.079 176.000 -0.053 0.000 0.972 63 Q CA 1.595 57.456 55.803 0.096 0.000 0.847 63 Q CB -0.082 28.718 28.738 0.104 0.000 0.903 63 Q HN 0.378 nan 8.270 nan 0.000 0.433 64 E N -0.285 119.854 120.200 -0.101 0.000 2.047 64 E HA -0.184 4.166 4.350 0.000 0.000 0.191 64 E C 1.810 178.256 176.600 -0.257 0.000 0.987 64 E CA 1.135 57.418 56.400 -0.195 0.000 0.799 64 E CB -0.471 29.071 29.700 -0.262 0.000 0.752 64 E HN 0.533 nan 8.360 nan 0.000 0.449 65 Y N 1.475 121.613 120.300 -0.271 0.000 2.081 65 Y HA -0.269 4.281 4.550 0.000 0.000 0.280 65 Y C 2.787 178.485 175.900 -0.335 0.000 1.163 65 Y CA 1.698 59.570 58.100 -0.380 0.000 1.135 65 Y CB -0.390 37.858 38.460 -0.353 0.000 0.970 65 Y HN 0.074 nan 8.280 nan 0.000 0.498 66 T N 0.723 115.173 114.554 -0.173 0.000 2.699 66 T HA -0.253 4.097 4.350 0.000 0.000 0.268 66 T C 1.917 176.562 174.700 -0.091 0.000 1.036 66 T CA 1.578 63.612 62.100 -0.110 0.000 1.147 66 T CB -0.585 68.189 68.868 -0.156 0.000 0.862 66 T HN 0.265 nan 8.240 nan 0.000 0.446 67 L N 0.726 121.858 121.223 -0.151 0.000 2.046 67 L HA -0.129 4.211 4.340 0.000 0.000 0.208 67 L C 2.592 179.318 176.870 -0.240 0.000 1.077 67 L CA 1.211 55.935 54.840 -0.193 0.000 0.747 67 L CB -0.576 41.390 42.059 -0.155 0.000 0.896 67 L HN 0.230 nan 8.230 nan 0.000 0.432 68 D N 0.048 120.278 120.400 -0.283 0.000 2.106 68 D HA -0.227 4.413 4.640 0.000 0.000 0.191 68 D C 2.062 178.133 176.300 -0.382 0.000 0.997 68 D CA 1.649 55.420 54.000 -0.381 0.000 0.834 68 D CB -0.297 40.175 40.800 -0.547 0.000 0.956 68 D HN 0.206 nan 8.370 nan 0.000 0.448 69 F N 0.911 120.740 119.950 -0.203 0.000 2.161 69 F HA -0.083 4.444 4.527 0.000 0.000 0.300 69 F C 2.538 178.195 175.800 -0.239 0.000 1.089 69 F CA 0.452 58.334 58.000 -0.197 0.000 1.282 69 F CB -0.710 38.176 39.000 -0.189 0.000 1.010 69 F HN -0.066 nan 8.300 nan 0.000 0.485 70 L N -0.909 120.195 121.223 -0.198 0.000 2.265 70 L HA -0.241 4.099 4.340 0.000 0.000 0.215 70 L C 2.372 178.975 176.870 -0.445 0.000 1.117 70 L CA 0.931 55.441 54.840 -0.550 0.000 0.782 70 L CB -0.496 40.952 42.059 -1.018 0.000 0.914 70 L HN 0.217 nan 8.230 nan 0.000 0.441 71 M N -0.794 118.652 119.600 -0.257 0.000 2.132 71 M HA -0.190 4.290 4.480 0.000 0.000 0.263 71 M C 1.686 177.928 176.300 -0.098 0.000 1.065 71 M CA 1.424 56.635 55.300 -0.148 0.000 1.122 71 M CB -0.576 31.936 32.600 -0.147 0.000 1.365 71 M HN 0.186 nan 8.290 nan 0.000 0.411 72 D N 1.069 121.423 120.400 -0.077 0.000 2.172 72 D HA -0.171 4.469 4.640 0.000 0.000 0.196 72 D C 1.833 178.126 176.300 -0.012 0.000 0.999 72 D CA 1.347 55.328 54.000 -0.032 0.000 0.856 72 D CB -0.513 40.295 40.800 0.014 0.000 0.934 72 D HN 0.249 nan 8.370 nan 0.000 0.453 73 L N 0.433 121.667 121.223 0.019 0.000 2.353 73 L HA -0.093 4.247 4.340 0.000 0.000 0.220 73 L C 2.311 179.173 176.870 -0.013 0.000 1.133 73 L CA 0.704 55.580 54.840 0.061 0.000 0.798 73 L CB -0.422 41.758 42.059 0.201 0.000 0.922 73 L HN 0.106 nan 8.230 nan 0.000 0.445 74 I N -0.288 120.211 120.570 -0.119 0.000 2.142 74 I HA -0.216 3.955 4.170 0.000 0.000 0.240 74 I C -0.070 175.967 176.117 -0.133 0.000 1.078 74 I CA 1.352 62.458 61.300 -0.323 0.000 1.343 74 I CB -1.397 36.323 38.000 -0.466 0.000 1.046 74 I HN 0.209 nan 8.210 nan 0.000 0.405 75 P HA -0.248 nan 4.420 nan 0.000 0.217 75 P C 0.988 178.291 177.300 0.005 0.000 1.162 75 P CA 1.793 64.881 63.100 -0.020 0.000 0.901 75 P CB -0.120 31.569 31.700 -0.018 0.000 0.793 76 D N -2.355 118.050 120.400 0.008 0.000 2.407 76 D HA -0.066 4.575 4.640 0.000 0.000 0.234 76 D C 0.919 177.244 176.300 0.041 0.000 1.029 76 D CA 0.986 55.000 54.000 0.024 0.000 0.937 76 D CB -0.376 40.439 40.800 0.025 0.000 0.882 76 D HN 0.142 nan 8.370 nan 0.000 0.531 77 T N -1.325 113.263 114.554 0.056 0.000 3.000 77 T HA 0.138 4.488 4.350 0.000 0.000 0.248 77 T C 1.595 176.354 174.700 0.098 0.000 1.034 77 T CA -0.053 62.108 62.100 0.103 0.000 1.060 77 T CB 0.322 69.316 68.868 0.210 0.000 0.983 77 T HN 0.107 nan 8.240 nan 0.000 0.482 78 L N 0.792 122.066 121.223 0.085 0.000 2.611 78 L HA 0.308 4.648 4.340 0.000 0.000 0.229 78 L C 2.117 179.013 176.870 0.043 0.000 1.137 78 L CA 0.092 54.974 54.840 0.071 0.000 0.901 78 L CB -0.355 41.748 42.059 0.073 0.000 1.098 78 L HN 0.088 nan 8.230 nan 0.000 0.456 79 K N 1.185 121.607 120.400 0.037 0.000 2.044 79 K HA -0.223 4.097 4.320 0.000 0.000 0.210 79 K C 1.665 178.278 176.600 0.022 0.000 1.049 79 K CA 2.114 58.416 56.287 0.026 0.000 0.927 79 K CB -0.191 32.323 32.500 0.024 0.000 0.713 79 K HN 0.550 nan 8.250 nan 0.000 0.443 80 D N 0.340 120.754 120.400 0.023 0.000 2.264 80 D HA -0.150 4.490 4.640 0.000 0.000 0.208 80 D C 0.776 177.086 176.300 0.015 0.000 0.966 80 D CA 0.504 54.514 54.000 0.017 0.000 0.864 80 D CB -0.022 40.786 40.800 0.015 0.000 0.933 80 D HN 0.023 nan 8.370 nan 0.000 0.499 81 R N 0.991 121.503 120.500 0.020 0.000 2.490 81 R HA 0.180 4.520 4.340 0.000 0.000 0.280 81 R C 0.036 176.346 176.300 0.016 0.000 1.077 81 R CA -0.364 55.747 56.100 0.018 0.000 1.065 81 R CB 0.980 31.294 30.300 0.024 0.000 1.003 81 R HN -0.110 nan 8.270 nan 0.000 0.470 82 K N 4.455 124.862 120.400 0.012 0.000 2.266 82 K HA 0.156 4.476 4.320 0.000 0.000 0.274 82 K C -0.940 175.666 176.600 0.011 0.000 1.090 82 K CA -0.480 55.813 56.287 0.010 0.000 0.925 82 K CB 0.396 32.901 32.500 0.007 0.000 1.225 82 K HN 0.236 nan 8.250 nan 0.000 0.458 83 L N 4.370 125.601 121.223 0.013 0.000 2.387 83 L HA 0.267 4.607 4.340 0.000 0.000 0.266 83 L C 1.180 178.055 176.870 0.010 0.000 1.059 83 L CA -0.159 54.689 54.840 0.013 0.000 0.801 83 L CB 1.029 43.099 42.059 0.017 0.000 1.223 83 L HN 0.597 nan 8.230 nan 0.000 0.456 84 I N 0.016 120.591 120.570 0.009 0.000 3.132 84 I HA 0.205 4.375 4.170 0.000 0.000 0.255 84 I C 0.367 176.488 176.117 0.007 0.000 1.118 84 I CA 0.739 62.043 61.300 0.007 0.000 1.463 84 I CB -0.029 37.975 38.000 0.006 0.000 1.356 84 I HN 0.258 nan 8.210 nan 0.000 0.463 85 L N -0.088 121.140 121.223 0.008 0.000 2.319 85 L HA 0.408 4.748 4.340 0.000 0.000 0.267 85 L C 0.336 177.211 176.870 0.008 0.000 1.011 85 L CA -0.642 54.202 54.840 0.006 0.000 0.818 85 L CB 1.713 43.776 42.059 0.005 0.000 1.316 85 L HN -0.107 nan 8.230 nan 0.000 0.432 86 S N 1.147 116.851 115.700 0.006 0.000 2.549 86 S HA 0.140 4.610 4.470 0.000 0.000 0.286 86 S C -2.209 172.397 174.600 0.010 0.000 1.314 86 S CA -0.639 57.564 58.200 0.006 0.000 1.062 86 S CB 0.093 63.292 63.200 -0.000 0.000 0.865 86 S HN 0.343 nan 8.310 nan 0.000 0.498 87 P HA 0.158 nan 4.420 nan 0.000 0.267 87 P C -0.409 176.902 177.300 0.018 0.000 1.209 87 P CA -0.129 62.987 63.100 0.027 0.000 0.763 87 P CB 0.256 31.983 31.700 0.045 0.000 0.816 88 I N 3.084 123.666 120.570 0.020 0.000 2.834 88 I HA 0.167 4.337 4.170 0.000 0.000 0.305 88 I C 0.602 176.732 176.117 0.021 0.000 1.008 88 I CA -0.789 60.518 61.300 0.012 0.000 1.273 88 I CB 0.974 38.980 38.000 0.009 0.000 1.432 88 I HN 0.095 nan 8.210 nan 0.000 0.557 89 V N 0.319 120.239 119.914 0.011 0.000 2.266 89 V HA 0.304 4.424 4.120 0.000 0.000 0.271 89 V C 0.941 177.044 176.094 0.015 0.000 1.032 89 V CA -0.518 61.794 62.300 0.019 0.000 0.806 89 V CB 0.009 31.834 31.823 0.003 0.000 1.052 89 V HN 0.844 nan 8.190 nan 0.000 0.449 90 T N 3.220 117.788 114.554 0.024 0.000 2.624 90 T HA -0.182 4.169 4.350 0.000 0.000 0.268 90 T C 0.701 175.409 174.700 0.013 0.000 1.041 90 T CA 2.590 64.700 62.100 0.017 0.000 1.159 90 T CB -0.135 68.746 68.868 0.021 0.000 0.863 90 T HN 1.046 nan 8.240 nan 0.000 0.434 91 E N -0.040 120.173 120.200 0.022 0.000 2.449 91 E HA 0.586 4.937 4.350 0.000 0.000 0.278 91 E C -1.250 175.367 176.600 0.028 0.000 1.059 91 E CA -1.276 55.134 56.400 0.017 0.000 0.854 91 E CB 1.967 31.677 29.700 0.018 0.000 1.465 91 E HN 0.436 nan 8.360 nan 0.000 0.462 92 R N -0.002 120.511 120.500 0.022 0.000 2.824 92 R HA 0.471 4.811 4.340 0.000 0.000 0.267 92 R C -1.824 174.487 176.300 0.018 0.000 1.035 92 R CA -0.905 55.214 56.100 0.032 0.000 0.887 92 R CB 1.338 31.647 30.300 0.015 0.000 1.262 92 R HN 0.817 nan 8.270 nan 0.000 0.487 93 E N 1.782 122.000 120.200 0.030 0.000 2.388 93 E HA 0.392 4.742 4.350 0.000 0.000 0.282 93 E C -1.950 174.669 176.600 0.033 0.000 1.026 93 E CA -1.192 55.221 56.400 0.022 0.000 0.820 93 E CB 1.861 31.576 29.700 0.024 0.000 1.226 93 E HN 0.373 nan 8.360 nan 0.000 0.432 94 L N 1.952 123.189 121.223 0.024 0.000 2.294 94 L HA 0.495 4.835 4.340 0.000 0.000 0.283 94 L C -1.084 175.811 176.870 0.041 0.000 1.015 94 L CA -0.400 54.461 54.840 0.035 0.000 0.831 94 L CB 1.044 43.119 42.059 0.027 0.000 1.217 94 L HN 0.587 nan 8.230 nan 0.000 0.420 95 K N 4.507 124.935 120.400 0.046 0.000 2.248 95 K HA 0.281 4.602 4.320 0.000 0.000 0.281 95 K C -0.563 176.064 176.600 0.044 0.000 1.054 95 K CA -0.516 55.796 56.287 0.041 0.000 0.903 95 K CB 0.700 33.223 32.500 0.039 0.000 1.077 95 K HN 0.637 nan 8.250 nan 0.000 0.474 96 D N 1.508 121.932 120.400 0.040 0.000 2.363 96 D HA 0.003 4.643 4.640 0.000 0.000 0.240 96 D C 0.372 176.692 176.300 0.034 0.000 1.236 96 D CA -0.249 53.776 54.000 0.040 0.000 0.927 96 D CB 0.723 41.545 40.800 0.036 0.000 1.150 96 D HN 0.067 nan 8.370 nan 0.000 0.458 97 V N 0.128 120.060 119.914 0.031 0.000 2.872 97 V HA 0.253 4.373 4.120 0.000 0.000 0.307 97 V C 0.771 176.878 176.094 0.021 0.000 1.072 97 V CA 0.553 62.868 62.300 0.026 0.000 1.148 97 V CB 1.028 32.865 31.823 0.022 0.000 0.954 97 V HN 0.646 nan 8.190 nan 0.000 0.490 98 T N 2.279 116.844 114.554 0.020 0.000 2.942 98 T HA 0.685 5.035 4.350 0.000 0.000 0.327 98 T C -1.076 173.632 174.700 0.015 0.000 1.360 98 T CA 0.202 62.312 62.100 0.016 0.000 1.055 98 T CB 1.575 70.453 68.868 0.017 0.000 1.261 98 T HN 1.234 nan 8.240 nan 0.000 0.485 99 A N 3.365 126.193 122.820 0.013 0.000 2.401 99 A HA 0.961 5.281 4.320 0.000 0.000 0.310 99 A C -0.680 176.910 177.584 0.010 0.000 1.075 99 A CA -0.814 51.229 52.037 0.011 0.000 0.746 99 A CB 1.714 20.720 19.000 0.010 0.000 1.277 99 A HN 0.839 nan 8.150 nan 0.000 0.425 100 R N 0.588 121.094 120.500 0.010 0.000 2.698 100 R HA 0.704 5.044 4.340 0.000 0.000 0.275 100 R C -2.500 173.805 176.300 0.009 0.000 1.001 100 R CA -0.389 55.716 56.100 0.009 0.000 0.896 100 R CB 2.160 32.465 30.300 0.009 0.000 1.218 100 R HN 1.226 nan 8.270 nan 0.000 0.462 101 V N 4.843 124.762 119.914 0.008 0.000 2.775 101 V HA 0.397 4.517 4.120 0.000 0.000 0.295 101 V C -1.284 174.815 176.094 0.009 0.000 1.226 101 V CA -0.559 61.746 62.300 0.009 0.000 0.934 101 V CB 1.920 33.748 31.823 0.009 0.000 1.056 101 V HN 0.614 nan 8.190 nan 0.000 0.436 102 V N 5.448 125.367 119.914 0.009 0.000 2.716 102 V HA 0.993 5.114 4.120 0.000 0.000 0.304 102 V C -0.013 176.088 176.094 0.012 0.000 1.053 102 V CA 0.001 62.306 62.300 0.009 0.000 0.984 102 V CB 1.419 33.246 31.823 0.007 0.000 1.021 102 V HN 1.780 nan 8.190 nan 0.000 0.467 103 V N 0.216 120.137 119.914 0.012 0.000 3.007 103 V HA 0.729 4.849 4.120 0.000 0.000 0.311 103 V C -0.649 175.458 176.094 0.021 0.000 1.120 103 V CA -0.693 61.619 62.300 0.019 0.000 0.980 103 V CB 1.776 33.611 31.823 0.021 0.000 1.033 103 V HN 1.115 nan 8.190 nan 0.000 0.429 104 E N 1.472 121.695 120.200 0.039 0.000 2.145 104 E HA 0.701 5.051 4.350 0.000 0.000 0.270 104 E C -1.563 175.093 176.600 0.094 0.000 0.906 104 E CA -0.561 55.867 56.400 0.046 0.000 0.761 104 E CB 2.023 31.769 29.700 0.077 0.000 1.116 104 E HN 0.730 nan 8.360 nan 0.000 0.408 105 V N 3.986 123.924 119.914 0.039 0.000 2.769 105 V HA 0.359 4.479 4.120 0.000 0.000 0.312 105 V C -1.039 175.051 176.094 -0.008 0.000 1.061 105 V CA -0.866 61.488 62.300 0.090 0.000 0.931 105 V CB 1.830 33.675 31.823 0.036 0.000 1.010 105 V HN 0.704 nan 8.190 nan 0.000 0.433 106 H N 1.662 120.733 119.070 0.002 0.000 2.505 106 H HA 0.582 5.138 4.556 0.000 0.000 0.338 106 H C -0.245 175.084 175.328 0.001 0.000 1.057 106 H CA -0.510 55.539 56.048 0.001 0.000 1.202 106 H CB 1.333 31.096 29.762 0.001 0.000 1.466 106 H HN 0.661 nan 8.280 nan 0.000 0.499 107 E N 1.268 121.506 120.200 0.065 0.000 2.700 107 E HA 0.131 4.481 4.350 0.000 0.000 0.253 107 E C 0.587 177.215 176.600 0.046 0.000 1.175 107 E CA -0.844 55.583 56.400 0.044 0.000 1.010 107 E CB 1.530 31.238 29.700 0.014 0.000 1.284 107 E HN 0.528 nan 8.360 nan 0.000 0.557 108 E N 0.164 120.382 120.200 0.029 0.000 2.007 108 E HA 0.175 4.525 4.350 0.000 0.000 0.204 108 E C -1.104 175.509 176.600 0.021 0.000 0.933 108 E CA 0.848 57.263 56.400 0.025 0.000 0.924 108 E CB -0.772 28.938 29.700 0.017 0.000 0.868 108 E HN 0.617 nan 8.360 nan 0.000 0.535 109 P HA 0.000 nan 4.420 nan 0.000 0.216 109 P CA 0.000 63.106 63.100 0.010 0.000 0.800 109 P CB 0.000 31.707 31.700 0.012 0.000 0.726