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 2fiu_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKGYWIAQVD VRDSERYKDY VSTAKPAFER FGANFLARGG SVTELEGTAR DATA SEQUENCE ARNVVIEFPS VQHAIDCYNS PEYQAAAKIR QEVADAEXXI VEGIG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.593 177.584 0.015 0.000 1.274 2 A CA 0.000 52.061 52.037 0.040 0.000 0.836 2 A CB 0.000 19.031 19.000 0.051 0.000 0.831 3 K N 0.574 120.967 120.400 -0.012 0.000 2.276 3 K HA 0.431 4.750 4.320 -0.002 0.000 0.259 3 K C 0.637 177.118 176.600 -0.198 0.000 1.001 3 K CA 0.429 56.618 56.287 -0.162 0.000 0.927 3 K CB 0.698 32.974 32.500 -0.373 0.000 0.969 3 K HN 1.031 nan 8.250 nan 0.000 0.490 4 G N 1.310 109.972 108.800 -0.230 0.000 2.368 4 G HA2 0.444 4.403 3.960 -0.002 0.000 0.320 4 G HA3 0.444 4.403 3.960 -0.002 0.000 0.320 4 G C -1.296 173.457 174.900 -0.244 0.000 1.158 4 G CA -0.457 44.567 45.100 -0.127 0.000 0.912 4 G HN 0.344 nan 8.290 nan 0.000 0.456 5 Y N 2.086 122.481 120.300 0.157 0.000 2.491 5 Y HA 0.247 4.796 4.550 -0.001 0.000 0.334 5 Y C -0.002 176.035 175.900 0.228 0.000 0.969 5 Y CA -1.229 56.980 58.100 0.181 0.000 1.241 5 Y CB 1.062 39.582 38.460 0.100 0.000 1.105 5 Y HN 0.580 nan 8.280 nan 0.000 0.503 6 W N 7.114 128.538 121.300 0.205 0.000 2.419 6 W HA 0.425 5.083 4.660 -0.003 0.000 0.312 6 W C -1.492 175.105 176.519 0.130 0.000 1.323 6 W CA -1.092 56.343 57.345 0.150 0.000 1.293 6 W CB 0.145 29.771 29.460 0.278 0.000 1.324 6 W HN 0.453 nan 8.180 nan 0.000 0.512 7 I N 6.717 127.455 120.570 0.281 0.000 2.389 7 I HA 0.427 4.595 4.170 -0.002 0.000 0.288 7 I C 0.002 176.222 176.117 0.171 0.000 0.999 7 I CA -0.743 60.697 61.300 0.233 0.000 1.129 7 I CB 1.221 39.297 38.000 0.128 0.000 1.288 7 I HN 0.426 nan 8.210 nan 0.000 0.444 8 A N 6.236 129.227 122.820 0.284 0.000 2.331 8 A HA 0.748 5.066 4.320 -0.002 0.000 0.320 8 A C -0.838 176.864 177.584 0.197 0.000 1.138 8 A CA -0.545 51.648 52.037 0.260 0.000 0.790 8 A CB 1.167 20.458 19.000 0.486 0.000 1.206 8 A HN 0.726 nan 8.150 nan 0.000 0.470 9 Q N 1.126 121.006 119.800 0.133 0.000 2.325 9 Q HA 0.609 4.947 4.340 -0.002 0.000 0.270 9 Q C -1.356 174.694 176.000 0.083 0.000 1.020 9 Q CA -0.660 55.200 55.803 0.095 0.000 0.785 9 Q CB 2.612 31.384 28.738 0.057 0.000 1.259 9 Q HN 0.470 nan 8.270 nan 0.000 0.452 10 V N 1.633 121.587 119.914 0.067 0.000 2.623 10 V HA 0.356 4.475 4.120 -0.002 0.000 0.304 10 V C -1.024 175.050 176.094 -0.034 0.000 1.054 10 V CA -0.941 61.379 62.300 0.034 0.000 0.882 10 V CB 2.259 34.117 31.823 0.058 0.000 1.002 10 V HN 0.710 nan 8.190 nan 0.000 0.424 11 D N 2.950 123.326 120.400 -0.040 0.000 2.303 11 D HA 0.492 5.131 4.640 -0.002 0.000 0.236 11 D C -0.607 175.636 176.300 -0.096 0.000 1.068 11 D CA -0.113 53.850 54.000 -0.062 0.000 0.830 11 D CB 2.519 43.301 40.800 -0.030 0.000 1.109 11 D HN 0.273 nan 8.370 nan 0.000 0.496 12 V N 4.053 123.876 119.914 -0.151 0.000 2.370 12 V HA 0.255 4.373 4.120 -0.002 0.000 0.279 12 V C 1.599 177.650 176.094 -0.071 0.000 1.029 12 V CA -0.435 61.757 62.300 -0.181 0.000 0.870 12 V CB 1.820 33.423 31.823 -0.366 0.000 0.984 12 V HN 0.426 nan 8.190 nan 0.000 0.451 13 R N 1.722 122.209 120.500 -0.021 0.000 2.080 13 R HA 0.076 4.415 4.340 -0.002 0.000 0.222 13 R C 0.261 176.573 176.300 0.020 0.000 1.107 13 R CA 0.607 56.708 56.100 0.003 0.000 0.980 13 R CB 0.281 30.589 30.300 0.013 0.000 0.879 13 R HN 0.655 nan 8.270 nan 0.000 0.439 14 D N 0.217 120.646 120.400 0.049 0.000 2.446 14 D HA 0.052 4.690 4.640 -0.002 0.000 0.251 14 D C 0.609 176.975 176.300 0.111 0.000 1.137 14 D CA -0.149 53.892 54.000 0.069 0.000 0.890 14 D CB 1.298 42.142 40.800 0.072 0.000 1.071 14 D HN 0.028 nan 8.370 nan 0.000 0.528 15 S N 2.470 118.221 115.700 0.086 0.000 2.399 15 S HA -0.192 4.277 4.470 -0.002 0.000 0.231 15 S C 1.581 176.276 174.600 0.159 0.000 1.022 15 S CA 0.895 59.167 58.200 0.121 0.000 0.983 15 S CB -0.016 63.224 63.200 0.067 0.000 0.803 15 S HN 0.586 nan 8.310 nan 0.000 0.480 16 E N 1.408 121.674 120.200 0.110 0.000 2.047 16 E HA -0.126 4.222 4.350 -0.002 0.000 0.191 16 E C 2.372 179.036 176.600 0.107 0.000 0.987 16 E CA 0.870 57.325 56.400 0.092 0.000 0.799 16 E CB -0.061 29.677 29.700 0.063 0.000 0.752 16 E HN 0.552 nan 8.360 nan 0.000 0.449 17 R N -0.873 119.696 120.500 0.115 0.000 2.148 17 R HA -0.110 4.228 4.340 -0.002 0.000 0.223 17 R C 2.184 178.578 176.300 0.157 0.000 1.088 17 R CA 0.955 57.121 56.100 0.111 0.000 0.985 17 R CB -0.267 30.087 30.300 0.090 0.000 0.880 17 R HN 0.309 nan 8.270 nan 0.000 0.451 18 Y N 1.899 122.262 120.300 0.104 0.000 2.274 18 Y HA -0.175 4.374 4.550 -0.001 0.000 0.290 18 Y C 1.851 177.881 175.900 0.217 0.000 1.145 18 Y CA 1.477 59.678 58.100 0.167 0.000 1.203 18 Y CB 0.156 38.694 38.460 0.129 0.000 0.984 18 Y HN -0.141 nan 8.280 nan 0.000 0.533 19 K N -0.192 120.340 120.400 0.219 0.000 2.097 19 K HA -0.179 4.140 4.320 -0.002 0.000 0.206 19 K C 1.528 178.148 176.600 0.034 0.000 1.049 19 K CA 1.515 57.874 56.287 0.121 0.000 0.933 19 K CB -0.142 32.419 32.500 0.102 0.000 0.717 19 K HN 0.327 nan 8.250 nan 0.000 0.442 20 D N -0.009 120.416 120.400 0.042 0.000 2.117 20 D HA -0.187 4.452 4.640 -0.002 0.000 0.197 20 D C 1.674 177.963 176.300 -0.019 0.000 0.987 20 D CA 0.988 54.996 54.000 0.013 0.000 0.829 20 D CB -0.334 40.484 40.800 0.030 0.000 0.961 20 D HN 0.226 nan 8.370 nan 0.000 0.460 21 Y N 1.662 121.872 120.300 -0.150 0.000 2.128 21 Y HA -0.242 4.307 4.550 -0.002 0.000 0.284 21 Y C 2.126 177.938 175.900 -0.147 0.000 1.154 21 Y CA 1.261 59.234 58.100 -0.213 0.000 1.149 21 Y CB -0.522 37.707 38.460 -0.384 0.000 0.976 21 Y HN -0.188 nan 8.280 nan 0.000 0.505 22 V N 0.582 120.222 119.914 -0.457 0.000 2.295 22 V HA -0.318 3.801 4.120 -0.002 0.000 0.246 22 V C 2.681 178.642 176.094 -0.222 0.000 1.049 22 V CA 2.374 64.450 62.300 -0.373 0.000 1.024 22 V CB -1.212 30.553 31.823 -0.096 0.000 0.648 22 V HN 0.681 nan 8.190 nan 0.000 0.447 23 S N 0.534 116.149 115.700 -0.141 0.000 2.406 23 S HA -0.180 4.288 4.470 -0.002 0.000 0.228 23 S C 1.980 176.527 174.600 -0.088 0.000 1.020 23 S CA 1.587 59.735 58.200 -0.086 0.000 0.965 23 S CB -0.754 62.416 63.200 -0.051 0.000 0.798 23 S HN 0.755 nan 8.310 nan 0.000 0.488 24 T N -0.840 113.638 114.554 -0.127 0.000 3.043 24 T HA 0.383 4.732 4.350 -0.002 0.000 0.263 24 T C 1.884 176.497 174.700 -0.143 0.000 1.094 24 T CA 0.600 62.633 62.100 -0.112 0.000 1.127 24 T CB -0.446 68.368 68.868 -0.089 0.000 0.905 24 T HN 0.485 nan 8.240 nan 0.000 0.490 25 A N 1.867 124.545 122.820 -0.236 0.000 1.968 25 A HA 0.115 4.434 4.320 -0.002 0.000 0.217 25 A C 2.350 179.915 177.584 -0.032 0.000 1.169 25 A CA 1.487 53.408 52.037 -0.193 0.000 0.638 25 A CB -0.632 18.199 19.000 -0.281 0.000 0.812 25 A HN 0.573 nan 8.150 nan 0.000 0.446 26 K N 0.076 120.516 120.400 0.066 0.000 2.044 26 K HA -0.147 4.172 4.320 -0.002 0.000 0.210 26 K C -0.969 175.714 176.600 0.138 0.000 1.049 26 K CA 1.881 58.274 56.287 0.177 0.000 0.927 26 K CB -0.887 31.650 32.500 0.062 0.000 0.713 26 K HN 0.321 nan 8.250 nan 0.000 0.443 27 P HA -0.141 nan 4.420 nan 0.000 0.216 27 P C 0.858 178.198 177.300 0.067 0.000 1.150 27 P CA 1.791 64.919 63.100 0.046 0.000 0.837 27 P CB -0.060 31.649 31.700 0.015 0.000 0.786 28 A N -0.958 121.894 122.820 0.054 0.000 1.858 28 A HA -0.203 4.116 4.320 -0.002 0.000 0.216 28 A C 1.970 179.671 177.584 0.196 0.000 1.190 28 A CA 1.508 53.616 52.037 0.119 0.000 0.617 28 A CB -1.829 17.195 19.000 0.039 0.000 0.827 28 A HN 0.029 nan 8.150 nan 0.000 0.443 29 F N 0.330 120.399 119.950 0.197 0.000 2.087 29 F HA -0.210 4.316 4.527 -0.001 0.000 0.299 29 F C 2.451 178.310 175.800 0.098 0.000 1.100 29 F CA 1.848 59.919 58.000 0.120 0.000 1.226 29 F CB -0.853 38.194 39.000 0.079 0.000 0.983 29 F HN 0.348 nan 8.300 nan 0.000 0.479 30 E N -0.535 119.811 120.200 0.243 0.000 2.106 30 E HA -0.218 4.131 4.350 -0.002 0.000 0.192 30 E C 2.339 178.973 176.600 0.057 0.000 0.984 30 E CA 0.894 57.364 56.400 0.118 0.000 0.806 30 E CB -0.198 29.545 29.700 0.071 0.000 0.750 30 E HN 0.270 nan 8.360 nan 0.000 0.458 31 R N -0.144 120.365 120.500 0.014 0.000 2.096 31 R HA -0.121 4.218 4.340 -0.002 0.000 0.235 31 R C 1.029 177.147 176.300 -0.304 0.000 1.127 31 R CA 1.234 57.207 56.100 -0.213 0.000 0.968 31 R CB -0.004 30.079 30.300 -0.362 0.000 0.861 31 R HN 0.103 nan 8.270 nan 0.000 0.440 32 F N -0.727 119.339 119.950 0.193 0.000 2.641 32 F HA 0.342 4.869 4.527 -0.001 0.000 0.302 32 F C 1.203 177.212 175.800 0.348 0.000 1.098 32 F CA 0.410 58.606 58.000 0.327 0.000 1.318 32 F CB 1.196 40.426 39.000 0.383 0.000 1.035 32 F HN 0.229 nan 8.300 nan 0.000 0.551 33 G N 0.771 109.703 108.800 0.219 0.000 2.147 33 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.244 33 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.244 33 G C 0.398 175.176 174.900 -0.202 0.000 1.005 33 G CA -0.157 44.960 45.100 0.028 0.000 0.713 33 G HN 0.648 nan 8.290 nan 0.000 0.515 34 A N -0.139 122.458 122.820 -0.370 0.000 2.548 34 A HA 0.458 4.777 4.320 -0.002 0.000 0.247 34 A C 0.567 177.841 177.584 -0.516 0.000 1.067 34 A CA 0.920 52.405 52.037 -0.920 0.000 0.757 34 A CB 0.190 18.685 19.000 -0.842 0.000 0.996 34 A HN 1.028 nan 8.150 nan 0.000 0.504 35 N N 2.431 120.796 118.700 -0.559 0.000 2.626 35 N HA 0.385 5.124 4.740 -0.002 0.000 0.242 35 N C -1.368 173.973 175.510 -0.282 0.000 1.005 35 N CA -0.484 52.398 53.050 -0.279 0.000 0.905 35 N CB -0.095 38.278 38.487 -0.189 0.000 1.128 35 N HN 0.388 nan 8.380 nan 0.000 0.512 36 F N 3.310 123.109 119.950 -0.252 0.000 2.541 36 F HA 0.117 4.642 4.527 -0.003 0.000 0.378 36 F C 1.563 177.299 175.800 -0.106 0.000 1.068 36 F CA -0.068 57.806 58.000 -0.210 0.000 1.199 36 F CB 0.727 39.596 39.000 -0.219 0.000 1.091 36 F HN 0.436 nan 8.300 nan 0.000 0.555 37 L N 2.879 124.137 121.223 0.058 0.000 2.316 37 L HA 0.339 4.677 4.340 -0.002 0.000 0.207 37 L C 0.843 177.762 176.870 0.081 0.000 1.070 37 L CA 0.210 55.089 54.840 0.066 0.000 0.820 37 L CB -0.172 41.927 42.059 0.066 0.000 0.992 37 L HN 0.616 nan 8.230 nan 0.000 0.466 38 A N 0.336 123.221 122.820 0.109 0.000 2.486 38 A HA 0.661 4.980 4.320 -0.002 0.000 0.300 38 A C -0.683 177.000 177.584 0.165 0.000 1.048 38 A CA -0.462 51.639 52.037 0.106 0.000 0.696 38 A CB 1.568 20.616 19.000 0.080 0.000 1.278 38 A HN 0.158 nan 8.150 nan 0.000 0.405 39 R N 1.867 122.443 120.500 0.126 0.000 2.734 39 R HA 0.460 4.799 4.340 -0.002 0.000 0.268 39 R C 0.623 176.976 176.300 0.089 0.000 1.785 39 R CA 0.581 56.760 56.100 0.131 0.000 1.461 39 R CB 0.279 30.595 30.300 0.027 0.000 1.308 39 R HN 2.240 nan 8.270 nan 0.000 0.586 40 G N 1.647 110.509 108.800 0.104 0.000 2.168 40 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.257 40 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.257 40 G C 0.420 175.348 174.900 0.047 0.000 0.997 40 G CA 0.110 45.255 45.100 0.074 0.000 0.708 40 G HN 0.811 nan 8.290 nan 0.000 0.520 41 G N 0.214 109.042 108.800 0.046 0.000 2.690 41 G HA2 0.525 4.484 3.960 -0.002 0.000 0.239 41 G HA3 0.525 4.484 3.960 -0.002 0.000 0.239 41 G C 0.836 175.751 174.900 0.026 0.000 1.233 41 G CA 0.838 45.956 45.100 0.031 0.000 0.847 41 G HN 1.760 nan 8.290 nan 0.000 0.588 42 S N -0.949 114.761 115.700 0.018 0.000 2.560 42 S HA 0.276 4.745 4.470 -0.002 0.000 0.284 42 S C 0.046 174.655 174.600 0.015 0.000 1.327 42 S CA -0.724 57.484 58.200 0.014 0.000 1.055 42 S CB 1.277 64.482 63.200 0.010 0.000 0.868 42 S HN 0.682 nan 8.310 nan 0.000 0.506 43 V N 2.904 122.826 119.914 0.013 0.000 2.394 43 V HA 0.409 4.528 4.120 -0.002 0.000 0.282 43 V C 0.294 176.393 176.094 0.008 0.000 1.031 43 V CA -0.725 61.583 62.300 0.013 0.000 0.881 43 V CB 1.146 32.977 31.823 0.013 0.000 0.982 43 V HN 0.991 nan 8.190 nan 0.000 0.451 44 T N 4.510 119.068 114.554 0.007 0.000 2.753 44 T HA 0.297 4.646 4.350 -0.002 0.000 0.297 44 T C -0.033 174.669 174.700 0.004 0.000 0.981 44 T CA -0.362 61.740 62.100 0.005 0.000 0.956 44 T CB 0.346 69.216 68.868 0.003 0.000 0.936 44 T HN 0.736 nan 8.240 nan 0.000 0.463 45 E N 3.034 123.236 120.200 0.004 0.000 2.324 45 E HA 0.176 4.524 4.350 -0.002 0.000 0.271 45 E C 0.521 177.122 176.600 0.001 0.000 1.028 45 E CA -0.162 56.240 56.400 0.003 0.000 0.890 45 E CB 0.966 30.668 29.700 0.002 0.000 1.004 45 E HN 0.573 nan 8.360 nan 0.000 0.431 46 L N 2.046 123.270 121.223 0.001 0.000 2.362 46 L HA 0.204 4.543 4.340 -0.002 0.000 0.204 46 L C 0.355 177.224 176.870 -0.001 0.000 1.060 46 L CA 0.576 55.416 54.840 -0.001 0.000 0.827 46 L CB 0.341 42.399 42.059 -0.002 0.000 1.027 46 L HN 0.456 nan 8.230 nan 0.000 0.474 47 E N -0.623 119.577 120.200 -0.001 0.000 2.307 47 E HA 0.475 4.824 4.350 -0.002 0.000 0.280 47 E C -0.643 175.957 176.600 -0.001 0.000 0.900 47 E CA -0.064 56.336 56.400 -0.001 0.000 0.790 47 E CB 2.223 31.922 29.700 -0.002 0.000 1.261 47 E HN 0.184 nan 8.360 nan 0.000 0.405 48 G N 1.744 110.543 108.800 -0.001 0.000 2.796 48 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.571 48 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.571 48 G C -0.431 174.469 174.900 0.000 0.000 1.370 48 G CA -0.629 44.471 45.100 -0.001 0.000 0.856 48 G HN 0.396 nan 8.290 nan 0.000 0.538 49 T N 1.177 115.731 114.554 0.001 0.000 2.771 49 T HA 0.684 5.033 4.350 -0.002 0.000 0.291 49 T C 0.803 175.505 174.700 0.003 0.000 0.954 49 T CA 0.716 62.816 62.100 0.001 0.000 1.045 49 T CB 1.324 70.193 68.868 0.001 0.000 0.917 49 T HN 1.661 nan 8.240 nan 0.000 0.484 50 A N 4.230 127.053 122.820 0.004 0.000 2.304 50 A HA 0.619 4.938 4.320 -0.002 0.000 0.301 50 A C 0.520 178.109 177.584 0.007 0.000 1.132 50 A CA -0.780 51.262 52.037 0.008 0.000 0.819 50 A CB 0.595 19.601 19.000 0.010 0.000 1.094 50 A HN 0.803 nan 8.150 nan 0.000 0.492 51 R N 0.621 121.127 120.500 0.010 0.000 2.637 51 R HA 0.351 4.689 4.340 -0.002 0.000 0.269 51 R C 1.272 177.576 176.300 0.005 0.000 1.089 51 R CA 0.285 56.389 56.100 0.006 0.000 1.177 51 R CB 0.668 30.976 30.300 0.012 0.000 1.091 51 R HN 0.810 nan 8.270 nan 0.000 0.540 52 A N 1.732 124.548 122.820 -0.006 0.000 1.929 52 A HA -0.093 4.226 4.320 -0.002 0.000 0.216 52 A C 1.087 178.670 177.584 -0.002 0.000 1.176 52 A CA 0.993 53.024 52.037 -0.009 0.000 0.628 52 A CB -0.013 18.973 19.000 -0.023 0.000 0.816 52 A HN 0.579 nan 8.150 nan 0.000 0.444 53 R N 1.149 121.647 120.500 -0.005 0.000 2.288 53 R HA 0.320 4.658 4.340 -0.002 0.000 0.326 53 R C -1.638 174.704 176.300 0.070 0.000 0.959 53 R CA -0.377 55.734 56.100 0.018 0.000 0.834 53 R CB 0.367 30.644 30.300 -0.038 0.000 1.157 53 R HN 0.399 nan 8.270 nan 0.000 0.470 54 N N 3.546 122.299 118.700 0.089 0.000 2.354 54 N HA 0.323 5.062 4.740 -0.002 0.000 0.287 54 N C -1.358 174.242 175.510 0.150 0.000 1.016 54 N CA -0.526 52.592 53.050 0.114 0.000 0.871 54 N CB 2.638 41.173 38.487 0.079 0.000 1.299 54 N HN 0.148 nan 8.380 nan 0.000 0.482 55 V N 1.810 121.846 119.914 0.202 0.000 2.540 55 V HA 0.451 4.569 4.120 -0.002 0.000 0.302 55 V C -0.154 176.067 176.094 0.212 0.000 1.035 55 V CA -0.774 61.668 62.300 0.237 0.000 0.873 55 V CB 2.161 34.186 31.823 0.337 0.000 0.992 55 V HN 0.321 nan 8.190 nan 0.000 0.428 56 V N 6.145 126.149 119.914 0.151 0.000 2.376 56 V HA 0.526 4.645 4.120 -0.002 0.000 0.287 56 V C -0.392 175.707 176.094 0.007 0.000 1.015 56 V CA -0.271 62.108 62.300 0.132 0.000 0.834 56 V CB 1.565 33.454 31.823 0.110 0.000 1.001 56 V HN 0.707 nan 8.190 nan 0.000 0.428 57 I N 3.746 124.284 120.570 -0.054 0.000 2.378 57 I HA 0.468 4.636 4.170 -0.002 0.000 0.291 57 I C 0.127 176.163 176.117 -0.135 0.000 0.992 57 I CA -0.457 60.589 61.300 -0.424 0.000 1.154 57 I CB 1.930 39.374 38.000 -0.927 0.000 1.315 57 I HN 0.595 nan 8.210 nan 0.000 0.448 58 E N 6.067 126.127 120.200 -0.233 0.000 2.200 58 E HA 0.428 4.777 4.350 -0.002 0.000 0.283 58 E C -1.561 174.807 176.600 -0.387 0.000 1.015 58 E CA -0.411 55.836 56.400 -0.255 0.000 0.819 58 E CB 0.953 30.592 29.700 -0.101 0.000 1.081 58 E HN 0.352 nan 8.360 nan 0.000 0.397 59 F N 4.163 123.935 119.950 -0.296 0.000 2.538 59 F HA 0.323 4.848 4.527 -0.003 0.000 0.325 59 F C -1.499 174.149 175.800 -0.255 0.000 1.066 59 F CA -2.210 55.673 58.000 -0.194 0.000 0.946 59 F CB 1.635 40.600 39.000 -0.059 0.000 1.199 59 F HN 0.459 nan 8.300 nan 0.000 0.473 60 P HA -0.100 nan 4.420 nan 0.000 0.218 60 P C -0.480 176.737 177.300 -0.138 0.000 1.146 60 P CA 1.304 64.237 63.100 -0.280 0.000 0.813 60 P CB 0.157 31.454 31.700 -0.673 0.000 0.778 61 S N -4.681 111.025 115.700 0.011 0.000 2.611 61 S HA 0.230 4.698 4.470 -0.002 0.000 0.268 61 S C 0.645 175.309 174.600 0.105 0.000 1.156 61 S CA -0.756 57.510 58.200 0.109 0.000 0.817 61 S CB 0.701 64.037 63.200 0.226 0.000 1.122 61 S HN -0.243 nan 8.310 nan 0.000 0.466 62 V N 1.302 121.240 119.914 0.041 0.000 2.332 62 V HA -0.184 3.934 4.120 -0.002 0.000 0.248 62 V C 2.890 178.961 176.094 -0.039 0.000 1.055 62 V CA 2.684 64.976 62.300 -0.013 0.000 1.038 62 V CB -1.056 30.758 31.823 -0.016 0.000 0.651 62 V HN 0.965 nan 8.190 nan 0.000 0.450 63 Q N -0.347 119.458 119.800 0.007 0.000 2.124 63 Q HA -0.208 4.131 4.340 -0.002 0.000 0.202 63 Q C 1.998 177.942 176.000 -0.094 0.000 0.977 63 Q CA 1.965 57.739 55.803 -0.049 0.000 0.850 63 Q CB -0.394 28.317 28.738 -0.044 0.000 0.901 63 Q HN 0.795 nan 8.270 nan 0.000 0.429 64 H N -0.854 118.194 119.070 -0.038 0.000 2.319 64 H HA -0.071 4.484 4.556 -0.002 0.000 0.299 64 H C 1.744 176.855 175.328 -0.362 0.000 1.092 64 H CA 1.863 57.918 56.048 0.011 0.000 1.302 64 H CB -0.336 29.560 29.762 0.223 0.000 1.373 64 H HN 0.411 nan 8.280 nan 0.000 0.497 65 A N 0.528 123.047 122.820 -0.503 0.000 1.902 65 A HA -0.140 4.179 4.320 -0.002 0.000 0.217 65 A C 2.414 179.723 177.584 -0.458 0.000 1.181 65 A CA 1.635 53.036 52.037 -1.060 0.000 0.623 65 A CB -0.712 17.870 19.000 -0.697 0.000 0.818 65 A HN 0.373 nan 8.150 nan 0.000 0.443 66 I N -0.271 120.117 120.570 -0.302 0.000 2.202 66 I HA -0.216 3.952 4.170 -0.002 0.000 0.242 66 I C 1.857 177.838 176.117 -0.226 0.000 1.091 66 I CA 1.428 62.604 61.300 -0.206 0.000 1.368 66 I CB -0.451 37.455 38.000 -0.155 0.000 1.058 66 I HN 0.231 nan 8.210 nan 0.000 0.410 67 D N 0.184 120.367 120.400 -0.362 0.000 2.117 67 D HA -0.206 4.433 4.640 -0.002 0.000 0.197 67 D C 2.193 177.931 176.300 -0.938 0.000 0.987 67 D CA 1.109 54.789 54.000 -0.533 0.000 0.829 67 D CB -0.575 39.919 40.800 -0.510 0.000 0.961 67 D HN 0.383 nan 8.370 nan 0.000 0.460 68 C N 0.094 118.713 119.300 -1.136 0.000 2.413 68 C HA -0.219 4.240 4.460 -0.002 0.000 0.277 68 C C 2.615 177.442 174.990 -0.273 0.000 1.228 68 C CA 0.652 59.168 59.018 -0.838 0.000 1.731 68 C CB -1.402 26.139 27.740 -0.332 0.000 2.042 68 C HN 0.403 nan 8.230 nan 0.000 0.468 69 Y N 2.172 122.368 120.300 -0.173 0.000 2.165 69 Y HA -0.108 4.442 4.550 -0.001 0.000 0.286 69 Y C 2.232 178.154 175.900 0.037 0.000 1.155 69 Y CA 2.347 60.403 58.100 -0.074 0.000 1.164 69 Y CB -0.454 37.852 38.460 -0.256 0.000 0.978 69 Y HN 0.413 nan 8.280 nan 0.000 0.513 70 N N 0.356 119.037 118.700 -0.030 0.000 2.467 70 N HA -0.030 4.709 4.740 -0.002 0.000 0.184 70 N C 0.351 175.829 175.510 -0.054 0.000 1.106 70 N CA 0.815 53.837 53.050 -0.046 0.000 0.892 70 N CB -0.390 38.093 38.487 -0.005 0.000 0.969 70 N HN 0.316 nan 8.380 nan 0.000 0.454 71 S N 0.937 116.605 115.700 -0.053 0.000 2.562 71 S HA 0.179 4.648 4.470 -0.002 0.000 0.281 71 S C -1.627 172.991 174.600 0.029 0.000 1.333 71 S CA -0.993 57.226 58.200 0.031 0.000 1.052 71 S CB 1.567 64.850 63.200 0.139 0.000 0.884 71 S HN -0.112 nan 8.310 nan 0.000 0.506 72 P HA -0.127 nan 4.420 nan 0.000 0.216 72 P C 1.109 178.406 177.300 -0.004 0.000 1.153 72 P CA 1.370 64.473 63.100 0.005 0.000 0.858 72 P CB 0.031 31.740 31.700 0.015 0.000 0.789 73 E N -1.661 118.557 120.200 0.028 0.000 2.017 73 E HA -0.218 4.131 4.350 -0.002 0.000 0.193 73 E C 2.049 178.634 176.600 -0.025 0.000 0.997 73 E CA 1.257 57.665 56.400 0.013 0.000 0.804 73 E CB -1.298 28.433 29.700 0.051 0.000 0.757 73 E HN 0.312 nan 8.360 nan 0.000 0.448 74 Y N 1.382 121.630 120.300 -0.086 0.000 2.181 74 Y HA -0.225 4.323 4.550 -0.003 0.000 0.288 74 Y C 2.119 177.958 175.900 -0.103 0.000 1.146 74 Y CA 1.515 59.539 58.100 -0.126 0.000 1.164 74 Y CB 0.046 38.409 38.460 -0.163 0.000 0.982 74 Y HN -0.008 nan 8.280 nan 0.000 0.515 75 Q N 0.042 119.745 119.800 -0.161 0.000 2.181 75 Q HA -0.179 4.160 4.340 -0.002 0.000 0.205 75 Q C 2.478 178.360 176.000 -0.198 0.000 0.980 75 Q CA 1.370 57.044 55.803 -0.215 0.000 0.862 75 Q CB -0.685 27.974 28.738 -0.131 0.000 0.905 75 Q HN 0.636 nan 8.270 nan 0.000 0.429 76 A N 0.926 123.654 122.820 -0.152 0.000 1.873 76 A HA -0.034 4.285 4.320 -0.002 0.000 0.215 76 A C 2.358 179.865 177.584 -0.128 0.000 1.186 76 A CA 1.752 53.723 52.037 -0.110 0.000 0.616 76 A CB -0.733 18.223 19.000 -0.073 0.000 0.823 76 A HN 0.357 nan 8.150 nan 0.000 0.442 77 A N 0.045 122.754 122.820 -0.185 0.000 1.917 77 A HA 0.065 4.384 4.320 -0.002 0.000 0.219 77 A C 2.496 180.056 177.584 -0.040 0.000 1.182 77 A CA 2.365 54.318 52.037 -0.140 0.000 0.633 77 A CB -1.086 17.745 19.000 -0.281 0.000 0.819 77 A HN 1.146 nan 8.150 nan 0.000 0.448 78 A N -0.696 121.948 122.820 -0.292 0.000 1.972 78 A HA -0.147 4.172 4.320 -0.002 0.000 0.219 78 A C 2.024 179.535 177.584 -0.121 0.000 1.169 78 A CA 1.878 53.774 52.037 -0.235 0.000 0.635 78 A CB -0.326 18.481 19.000 -0.322 0.000 0.810 78 A HN 0.339 nan 8.150 nan 0.000 0.446 79 K N 0.068 120.410 120.400 -0.097 0.000 2.097 79 K HA -0.035 4.283 4.320 -0.002 0.000 0.206 79 K C 1.719 178.296 176.600 -0.037 0.000 1.049 79 K CA 1.183 57.438 56.287 -0.054 0.000 0.933 79 K CB -0.661 31.811 32.500 -0.045 0.000 0.717 79 K HN 0.659 nan 8.250 nan 0.000 0.442 80 I N 0.455 121.010 120.570 -0.026 0.000 2.142 80 I HA -0.282 3.887 4.170 -0.002 0.000 0.240 80 I C 2.725 178.820 176.117 -0.036 0.000 1.078 80 I CA 1.263 62.561 61.300 -0.003 0.000 1.343 80 I CB -0.297 37.727 38.000 0.041 0.000 1.046 80 I HN 0.164 nan 8.210 nan 0.000 0.405 81 R N 1.216 121.624 120.500 -0.153 0.000 2.081 81 R HA -0.225 4.114 4.340 -0.002 0.000 0.235 81 R C 2.241 178.485 176.300 -0.093 0.000 1.131 81 R CA 1.728 57.655 56.100 -0.288 0.000 0.960 81 R CB -0.219 29.547 30.300 -0.891 0.000 0.856 81 R HN 0.409 nan 8.270 nan 0.000 0.436 82 Q N -0.101 119.657 119.800 -0.070 0.000 2.291 82 Q HA -0.144 4.194 4.340 -0.002 0.000 0.206 82 Q C 1.793 177.794 176.000 0.001 0.000 0.976 82 Q CA 1.479 57.273 55.803 -0.015 0.000 0.875 82 Q CB 0.115 28.850 28.738 -0.004 0.000 0.927 82 Q HN 0.515 nan 8.270 nan 0.000 0.450 83 E N -0.265 119.935 120.200 0.000 0.000 2.107 83 E HA -0.112 4.237 4.350 -0.002 0.000 0.191 83 E C 1.591 178.207 176.600 0.027 0.000 0.982 83 E CA 1.449 57.857 56.400 0.013 0.000 0.809 83 E CB 0.406 30.114 29.700 0.013 0.000 0.756 83 E HN 0.315 nan 8.360 nan 0.000 0.459 84 V N -3.480 116.461 119.914 0.044 0.000 3.528 84 V HA 0.577 4.696 4.120 -0.002 0.000 0.294 84 V C 0.170 176.311 176.094 0.078 0.000 1.404 84 V CA 0.035 62.378 62.300 0.071 0.000 1.065 84 V CB 0.581 32.469 31.823 0.107 0.000 0.904 84 V HN 0.077 nan 8.190 nan 0.000 0.435 85 A N -0.234 122.625 122.820 0.065 0.000 2.594 85 A HA 0.760 5.079 4.320 -0.002 0.000 0.295 85 A C -1.809 175.794 177.584 0.031 0.000 1.071 85 A CA -0.541 51.523 52.037 0.045 0.000 0.685 85 A CB 1.562 20.611 19.000 0.081 0.000 1.285 85 A HN 0.207 nan 8.150 nan 0.000 0.405 86 D N 0.774 121.183 120.400 0.016 0.000 2.193 86 D HA 0.675 5.313 4.640 -0.002 0.000 0.244 86 D C -0.202 176.116 176.300 0.029 0.000 1.064 86 D CA 0.505 54.516 54.000 0.019 0.000 0.845 86 D CB 1.836 42.641 40.800 0.010 0.000 1.148 86 D HN 0.912 nan 8.370 nan 0.000 0.464 87 A N 2.101 124.944 122.820 0.039 0.000 2.547 87 A HA 0.570 4.889 4.320 -0.002 0.000 0.297 87 A C -0.607 177.002 177.584 0.040 0.000 1.056 87 A CA -0.742 51.330 52.037 0.058 0.000 0.688 87 A CB 1.518 20.580 19.000 0.103 0.000 1.282 87 A HN 0.344 nan 8.150 nan 0.000 0.400 92 V N 4.371 124.330 119.914 0.076 0.000 2.435 92 V HA 0.360 4.479 4.120 -0.002 0.000 0.290 92 V C 0.189 176.376 176.094 0.154 0.000 1.030 92 V CA -0.624 61.732 62.300 0.092 0.000 0.881 92 V CB 1.764 33.644 31.823 0.096 0.000 0.983 92 V HN 0.742 nan 8.190 nan 0.000 0.445 93 E N 2.742 123.002 120.200 0.100 0.000 2.360 93 E HA 0.396 4.745 4.350 -0.002 0.000 0.269 93 E C 0.673 177.385 176.600 0.186 0.000 1.022 93 E CA -0.018 56.450 56.400 0.113 0.000 0.887 93 E CB 0.998 30.733 29.700 0.059 0.000 0.990 93 E HN 0.897 nan 8.360 nan 0.000 0.426 94 G N 3.556 112.508 108.800 0.254 0.000 2.667 94 G HA2 0.229 4.187 3.960 -0.002 0.000 0.250 94 G HA3 0.229 4.187 3.960 -0.002 0.000 0.250 94 G C 0.245 175.243 174.900 0.163 0.000 1.212 94 G CA -0.412 44.892 45.100 0.339 0.000 0.874 94 G HN 0.722 nan 8.290 nan 0.000 0.561 95 I N -1.334 119.314 120.570 0.130 0.000 2.993 95 I HA 0.626 4.794 4.170 -0.002 0.000 0.286 95 I C 0.727 176.883 176.117 0.064 0.000 1.215 95 I CA 0.397 61.741 61.300 0.072 0.000 1.393 95 I CB 0.528 38.556 38.000 0.046 0.000 1.371 95 I HN 0.994 nan 8.210 nan 0.000 0.602 96 G N 0.000 108.826 108.800 0.044 0.000 5.446 96 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 96 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 96 G CA 0.000 45.121 45.100 0.036 0.000 0.502 96 G HN 0.000 nan 8.290 nan 0.000 0.925