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 3dex_1_D DATA FIRST_RESID 12 DATA SEQUENCE THRVQIEYCT QCRWLPRAAW LAQELLTTFE TELTELALKP GTGGVFVVRV DATA SEQUENCE DDEVVWDRRE QGFPEPTAVK RLVRDRVAPE K 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.622 174.700 -0.131 0.000 1.109 12 T CA 0.000 62.045 62.100 -0.091 0.000 1.349 12 T CB 0.000 68.771 68.868 -0.162 0.000 0.612 13 H N 1.550 120.608 119.070 -0.020 0.000 2.505 13 H HA 0.701 5.257 4.556 0.000 0.000 0.351 13 H C 0.223 175.529 175.328 -0.037 0.000 1.151 13 H CA -0.152 55.874 56.048 -0.037 0.000 1.339 13 H CB 0.945 30.672 29.762 -0.060 0.000 1.483 13 H HN 0.201 nan 8.280 nan 0.000 0.558 14 R N 1.462 122.019 120.500 0.096 0.000 2.664 14 R HA 0.656 4.996 4.340 0.000 0.000 0.286 14 R C -1.891 174.412 176.300 0.004 0.000 0.967 14 R CA -0.666 55.454 56.100 0.033 0.000 0.933 14 R CB 1.127 31.435 30.300 0.015 0.000 1.146 14 R HN 0.419 nan 8.270 nan 0.000 0.468 15 V N 3.345 123.250 119.914 -0.015 0.000 2.789 15 V HA 0.450 4.570 4.120 0.000 0.000 0.311 15 V C -1.006 175.068 176.094 -0.033 0.000 1.073 15 V CA -0.713 61.563 62.300 -0.040 0.000 0.921 15 V CB 1.814 33.598 31.823 -0.064 0.000 1.009 15 V HN 0.833 nan 8.190 nan 0.000 0.426 16 Q N 3.355 123.131 119.800 -0.039 0.000 2.359 16 Q HA 0.711 5.051 4.340 0.000 0.000 0.274 16 Q C -2.015 173.949 176.000 -0.060 0.000 1.074 16 Q CA -0.656 55.126 55.803 -0.035 0.000 0.810 16 Q CB 2.529 31.253 28.738 -0.023 0.000 1.342 16 Q HN 0.762 nan 8.270 nan 0.000 0.427 17 I N 2.934 123.465 120.570 -0.065 0.000 2.439 17 I HA 0.305 4.475 4.170 0.000 0.000 0.285 17 I C -0.724 175.344 176.117 -0.081 0.000 1.021 17 I CA -0.491 60.726 61.300 -0.138 0.000 1.091 17 I CB 1.983 39.880 38.000 -0.171 0.000 1.242 17 I HN 0.624 nan 8.210 nan 0.000 0.439 18 E N 7.413 127.522 120.200 -0.153 0.000 2.092 18 E HA 0.310 4.661 4.350 0.000 0.000 0.271 18 E C -1.631 174.879 176.600 -0.150 0.000 0.919 18 E CA -0.661 55.681 56.400 -0.097 0.000 0.760 18 E CB 0.956 30.605 29.700 -0.086 0.000 1.106 18 E HN 0.475 nan 8.360 nan 0.000 0.408 19 Y N 1.529 121.750 120.300 -0.131 0.000 2.446 19 Y HA 0.422 4.972 4.550 0.000 0.000 0.338 19 Y C -0.281 175.756 175.900 0.228 0.000 1.055 19 Y CA -2.214 55.938 58.100 0.087 0.000 1.101 19 Y CB 0.366 38.950 38.460 0.207 0.000 1.221 19 Y HN 0.412 nan 8.280 nan 0.000 0.460 20 C N 4.219 123.741 119.300 0.369 0.000 2.624 20 C HA 0.148 4.608 4.460 0.000 0.000 0.397 20 C C 1.878 176.860 174.990 -0.013 0.000 1.331 20 C CA 1.005 60.041 59.018 0.030 0.000 1.716 20 C CB -0.891 26.766 27.740 -0.138 0.000 2.452 20 C HN 1.162 nan 8.230 nan 0.000 0.586 21 T N 2.828 117.294 114.554 -0.147 0.000 2.777 21 T HA -0.123 4.227 4.350 0.000 0.000 0.266 21 T C 1.827 176.510 174.700 -0.028 0.000 1.040 21 T CA 1.832 63.906 62.100 -0.043 0.000 1.141 21 T CB -0.160 68.645 68.868 -0.105 0.000 0.868 21 T HN 0.895 nan 8.240 nan 0.000 0.444 22 Q N 0.421 120.161 119.800 -0.100 0.000 2.170 22 Q HA -0.041 4.299 4.340 0.000 0.000 0.203 22 Q C 2.576 178.470 176.000 -0.178 0.000 0.976 22 Q CA 1.194 56.930 55.803 -0.111 0.000 0.858 22 Q CB -1.087 27.581 28.738 -0.116 0.000 0.907 22 Q HN 0.647 nan 8.270 nan 0.000 0.433 23 C N 0.982 120.072 119.300 -0.350 0.000 2.546 23 C HA 0.144 4.604 4.460 0.000 0.000 0.275 23 C C 0.627 175.372 174.990 -0.408 0.000 1.393 23 C CA -0.545 58.101 59.018 -0.621 0.000 1.703 23 C CB -1.040 25.761 27.740 -1.565 0.000 1.710 23 C HN 0.429 nan 8.230 nan 0.000 0.581 24 R N -0.662 119.781 120.500 -0.096 0.000 3.336 24 R HA -0.178 4.163 4.340 0.000 0.000 0.260 24 R C -0.367 176.131 176.300 0.330 0.000 1.032 24 R CA 0.639 56.804 56.100 0.108 0.000 0.693 24 R CB -2.021 28.331 30.300 0.086 0.000 1.134 24 R HN 0.631 nan 8.270 nan 0.000 0.433 25 W N -0.029 121.438 121.300 0.278 0.000 3.239 25 W HA 0.147 4.807 4.660 0.000 0.000 0.368 25 W C 1.719 178.391 176.519 0.254 0.000 1.154 25 W CA -0.744 56.791 57.345 0.318 0.000 1.860 25 W CB -0.428 29.301 29.460 0.449 0.000 1.094 25 W HN 0.204 nan 8.180 nan 0.000 0.643 26 L N 3.146 124.569 121.223 0.333 0.000 1.994 26 L HA -0.077 4.263 4.340 0.000 0.000 0.208 26 L C -0.102 176.739 176.870 -0.048 0.000 1.071 26 L CA 2.398 57.155 54.840 -0.140 0.000 0.745 26 L CB -1.710 40.361 42.059 0.021 0.000 0.892 26 L HN -0.268 nan 8.230 nan 0.000 0.431 27 P HA -0.257 nan 4.420 nan 0.000 0.216 27 P C 1.347 178.748 177.300 0.169 0.000 1.153 27 P CA 2.171 65.335 63.100 0.106 0.000 0.858 27 P CB -0.356 31.409 31.700 0.108 0.000 0.789 28 R N -0.097 120.534 120.500 0.218 0.000 2.148 28 R HA 0.143 4.483 4.340 0.000 0.000 0.223 28 R C 2.261 178.781 176.300 0.367 0.000 1.088 28 R CA 1.164 57.453 56.100 0.316 0.000 0.985 28 R CB -1.216 29.190 30.300 0.177 0.000 0.880 28 R HN 0.020 nan 8.270 nan 0.000 0.451 29 A N 1.833 124.810 122.820 0.262 0.000 1.872 29 A HA 0.088 4.408 4.320 0.000 0.000 0.214 29 A C 2.528 180.117 177.584 0.009 0.000 1.187 29 A CA 1.283 53.406 52.037 0.144 0.000 0.614 29 A CB -0.680 18.188 19.000 -0.221 0.000 0.826 29 A HN 0.483 nan 8.150 nan 0.000 0.442 30 A N -1.180 121.632 122.820 -0.014 0.000 1.902 30 A HA -0.166 4.154 4.320 0.000 0.000 0.217 30 A C 1.975 179.597 177.584 0.063 0.000 1.181 30 A CA 1.702 53.738 52.037 -0.001 0.000 0.623 30 A CB -0.933 18.073 19.000 0.010 0.000 0.818 30 A HN 0.935 nan 8.150 nan 0.000 0.443 31 W N 0.463 121.754 121.300 -0.014 0.000 2.354 31 W HA -0.154 4.506 4.660 0.000 0.000 0.315 31 W C 1.737 178.250 176.519 -0.010 0.000 1.206 31 W CA 1.658 58.999 57.345 -0.006 0.000 1.290 31 W CB -0.617 28.846 29.460 0.006 0.000 1.152 31 W HN 0.233 nan 8.180 nan 0.000 0.489 32 L N 0.865 121.745 121.223 -0.572 0.000 2.079 32 L HA -0.204 4.136 4.340 0.000 0.000 0.210 32 L C 2.543 179.144 176.870 -0.447 0.000 1.081 32 L CA 1.882 56.233 54.840 -0.814 0.000 0.752 32 L CB -1.101 40.704 42.059 -0.423 0.000 0.896 32 L HN 0.201 nan 8.230 nan 0.000 0.433 33 A N -0.829 121.846 122.820 -0.242 0.000 1.908 33 A HA -0.314 4.006 4.320 0.000 0.000 0.218 33 A C 2.166 179.665 177.584 -0.141 0.000 1.181 33 A CA 1.959 53.907 52.037 -0.148 0.000 0.627 33 A CB -0.585 18.361 19.000 -0.089 0.000 0.818 33 A HN 0.558 nan 8.150 nan 0.000 0.445 34 Q N -0.901 118.807 119.800 -0.153 0.000 2.084 34 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 34 Q C 2.008 177.915 176.000 -0.155 0.000 0.978 34 Q CA 1.452 57.190 55.803 -0.109 0.000 0.844 34 Q CB -0.086 28.624 28.738 -0.047 0.000 0.898 34 Q HN 0.646 nan 8.270 nan 0.000 0.426 35 E N 0.397 120.416 120.200 -0.303 0.000 2.038 35 E HA -0.200 4.150 4.350 0.000 0.000 0.195 35 E C 2.131 178.618 176.600 -0.188 0.000 1.000 35 E CA 1.090 57.314 56.400 -0.294 0.000 0.803 35 E CB -0.252 29.126 29.700 -0.536 0.000 0.750 35 E HN 0.427 nan 8.360 nan 0.000 0.448 36 L N 0.376 121.507 121.223 -0.154 0.000 2.093 36 L HA -0.133 4.207 4.340 0.000 0.000 0.208 36 L C 2.648 179.567 176.870 0.082 0.000 1.085 36 L CA 0.646 55.507 54.840 0.035 0.000 0.755 36 L CB -0.353 41.720 42.059 0.023 0.000 0.904 36 L HN 0.081 nan 8.230 nan 0.000 0.435 37 L N -0.858 120.364 121.223 -0.002 0.000 2.217 37 L HA -0.165 4.175 4.340 0.000 0.000 0.211 37 L C 2.671 179.530 176.870 -0.019 0.000 1.107 37 L CA 1.275 56.121 54.840 0.011 0.000 0.783 37 L CB -0.376 41.677 42.059 -0.010 0.000 0.919 37 L HN 0.282 nan 8.230 nan 0.000 0.442 38 T N -1.998 112.518 114.554 -0.062 0.000 2.942 38 T HA -0.111 4.239 4.350 0.000 0.000 0.265 38 T C 1.755 176.367 174.700 -0.146 0.000 1.062 38 T CA 1.710 63.761 62.100 -0.082 0.000 1.139 38 T CB 0.062 68.884 68.868 -0.076 0.000 0.883 38 T HN 0.242 nan 8.240 nan 0.000 0.468 39 T N 0.459 114.866 114.554 -0.246 0.000 3.009 39 T HA 0.215 4.565 4.350 0.000 0.000 0.258 39 T C 0.429 174.720 174.700 -0.681 0.000 1.063 39 T CA 0.600 62.390 62.100 -0.517 0.000 1.139 39 T CB -0.134 68.277 68.868 -0.762 0.000 0.890 39 T HN 0.443 nan 8.240 nan 0.000 0.471 40 F N 1.233 121.154 119.950 -0.049 0.000 2.850 40 F HA 0.289 4.816 4.527 0.000 0.000 0.329 40 F C 1.493 177.279 175.800 -0.024 0.000 1.182 40 F CA -0.809 57.168 58.000 -0.038 0.000 1.270 40 F CB 0.022 38.992 39.000 -0.050 0.000 0.979 40 F HN 0.152 nan 8.300 nan 0.000 0.506 41 E N -0.621 119.622 120.200 0.072 0.000 2.118 41 E HA -0.239 4.111 4.350 0.000 0.000 0.195 41 E C 2.094 178.729 176.600 0.060 0.000 0.992 41 E CA 1.938 58.369 56.400 0.052 0.000 0.804 41 E CB -0.587 29.119 29.700 0.010 0.000 0.741 41 E HN 0.265 nan 8.360 nan 0.000 0.458 42 T N -1.484 113.106 114.554 0.062 0.000 3.088 42 T HA 0.027 4.378 4.350 0.000 0.000 0.259 42 T C 1.011 175.764 174.700 0.088 0.000 1.122 42 T CA 0.954 63.089 62.100 0.059 0.000 1.095 42 T CB -0.044 68.848 68.868 0.041 0.000 0.930 42 T HN 0.170 nan 8.240 nan 0.000 0.508 43 E N 0.077 120.356 120.200 0.133 0.000 2.490 43 E HA 0.401 4.751 4.350 0.000 0.000 0.209 43 E C -0.141 176.551 176.600 0.154 0.000 0.971 43 E CA 0.015 56.511 56.400 0.159 0.000 0.988 43 E CB 0.556 30.365 29.700 0.181 0.000 1.029 43 E HN 0.477 nan 8.360 nan 0.000 0.496 44 L N 0.671 121.966 121.223 0.120 0.000 2.295 44 L HA 0.311 4.651 4.340 0.000 0.000 0.285 44 L C 1.342 178.247 176.870 0.059 0.000 1.035 44 L CA -0.251 54.642 54.840 0.088 0.000 0.806 44 L CB 1.690 43.793 42.059 0.073 0.000 1.214 44 L HN 0.003 nan 8.230 nan 0.000 0.426 45 T N 1.489 116.069 114.554 0.044 0.000 2.942 45 T HA 0.004 4.354 4.350 0.000 0.000 0.265 45 T C 0.321 175.032 174.700 0.018 0.000 1.062 45 T CA 0.973 63.086 62.100 0.022 0.000 1.139 45 T CB 0.143 69.015 68.868 0.006 0.000 0.883 45 T HN 0.809 nan 8.240 nan 0.000 0.468 46 E N -0.849 119.362 120.200 0.019 0.000 2.389 46 E HA 0.402 4.752 4.350 0.000 0.000 0.281 46 E C -1.949 174.656 176.600 0.008 0.000 1.111 46 E CA -0.965 55.443 56.400 0.012 0.000 0.869 46 E CB 0.407 30.112 29.700 0.008 0.000 1.259 46 E HN 0.190 nan 8.360 nan 0.000 0.434 47 L N 1.423 122.648 121.223 0.002 0.000 2.381 47 L HA 0.877 5.218 4.340 0.000 0.000 0.274 47 L C -1.342 175.525 176.870 -0.006 0.000 0.988 47 L CA -0.518 54.318 54.840 -0.008 0.000 0.824 47 L CB 1.536 43.587 42.059 -0.014 0.000 1.263 47 L HN 0.860 nan 8.230 nan 0.000 0.410 48 A N 5.591 128.408 122.820 -0.006 0.000 2.340 48 A HA 0.794 5.114 4.320 0.000 0.000 0.331 48 A C -1.250 176.344 177.584 0.016 0.000 1.140 48 A CA -0.606 51.434 52.037 0.007 0.000 0.801 48 A CB 1.254 20.260 19.000 0.009 0.000 1.234 48 A HN 0.708 nan 8.150 nan 0.000 0.469 49 L N 1.867 123.119 121.223 0.048 0.000 2.298 49 L HA 0.475 4.815 4.340 0.000 0.000 0.284 49 L C 0.180 177.162 176.870 0.185 0.000 1.013 49 L CA -0.296 54.616 54.840 0.119 0.000 0.824 49 L CB 1.553 43.668 42.059 0.092 0.000 1.221 49 L HN 0.754 nan 8.230 nan 0.000 0.418 50 K N 5.506 126.004 120.400 0.164 0.000 2.339 50 K HA 0.482 4.802 4.320 0.000 0.000 0.264 50 K C -2.593 173.930 176.600 -0.128 0.000 0.986 50 K CA -1.755 54.560 56.287 0.047 0.000 0.866 50 K CB 1.686 34.180 32.500 -0.011 0.000 1.103 50 K HN 0.132 nan 8.250 nan 0.000 0.441 51 P HA 0.048 nan 4.420 nan 0.000 0.264 51 P C -0.539 176.525 177.300 -0.394 0.000 1.193 51 P CA -0.005 62.743 63.100 -0.586 0.000 0.763 51 P CB 1.160 32.710 31.700 -0.250 0.000 0.810 52 G N 1.624 110.153 108.800 -0.452 0.000 2.735 52 G HA2 0.456 4.416 3.960 0.000 0.000 0.301 52 G HA3 0.456 4.416 3.960 0.000 0.000 0.301 52 G C 0.407 175.215 174.900 -0.153 0.000 1.279 52 G CA -0.368 44.601 45.100 -0.218 0.000 1.019 52 G HN 0.323 nan 8.290 nan 0.000 0.497 53 T N -0.141 114.361 114.554 -0.086 0.000 3.407 53 T HA 0.333 4.683 4.350 0.000 0.000 0.204 53 T C 1.031 175.689 174.700 -0.070 0.000 0.879 53 T CA 0.994 63.054 62.100 -0.066 0.000 2.438 53 T CB -0.541 68.305 68.868 -0.038 0.000 1.594 53 T HN 0.815 nan 8.240 nan 0.000 0.353 54 G N -1.277 107.497 108.800 -0.044 0.000 2.544 54 G HA2 0.475 4.435 3.960 0.000 0.000 0.313 54 G HA3 0.475 4.435 3.960 0.000 0.000 0.313 54 G C 0.768 175.658 174.900 -0.018 0.000 1.316 54 G CA -0.022 45.042 45.100 -0.061 0.000 0.944 54 G HN 1.004 nan 8.290 nan 0.000 0.489 55 G N 0.419 109.171 108.800 -0.080 0.000 2.205 55 G HA2 -0.248 3.712 3.960 0.000 0.000 0.269 55 G HA3 -0.248 3.712 3.960 0.000 0.000 0.269 55 G C 0.558 175.682 174.900 0.373 0.000 0.977 55 G CA 0.583 45.729 45.100 0.076 0.000 0.652 55 G HN 1.306 nan 8.290 nan 0.000 0.539 56 V N 0.116 120.196 119.914 0.277 0.000 2.508 56 V HA 0.555 4.675 4.120 0.000 0.000 0.281 56 V C 0.027 176.425 176.094 0.507 0.000 1.041 56 V CA 0.396 62.882 62.300 0.309 0.000 1.016 56 V CB 1.121 33.022 31.823 0.130 0.000 0.984 56 V HN 0.388 nan 8.190 nan 0.000 0.478 57 F N 5.701 125.832 119.950 0.301 0.000 3.228 57 F HA 0.580 5.107 4.527 0.000 0.000 0.385 57 F C -0.705 175.202 175.800 0.179 0.000 1.247 57 F CA -0.491 57.656 58.000 0.244 0.000 1.211 57 F CB 1.439 40.505 39.000 0.112 0.000 1.719 57 F HN 0.379 nan 8.300 nan 0.000 0.630 58 V N 5.691 125.563 119.914 -0.070 0.000 2.823 58 V HA 0.851 4.972 4.120 0.000 0.000 0.312 58 V C -1.822 174.239 176.094 -0.055 0.000 1.072 58 V CA -0.522 61.812 62.300 0.055 0.000 0.937 58 V CB 2.275 34.138 31.823 0.068 0.000 1.013 58 V HN 0.291 nan 8.190 nan 0.000 0.430 59 V N 6.584 126.539 119.914 0.069 0.000 2.459 59 V HA 0.662 4.782 4.120 0.000 0.000 0.295 59 V C 0.053 176.163 176.094 0.025 0.000 1.029 59 V CA -0.627 61.677 62.300 0.007 0.000 0.874 59 V CB 1.692 33.532 31.823 0.028 0.000 0.985 59 V HN 0.962 nan 8.190 nan 0.000 0.438 60 R N 2.555 123.046 120.500 -0.015 0.000 2.670 60 R HA 0.809 5.149 4.340 0.000 0.000 0.289 60 R C -1.651 174.631 176.300 -0.031 0.000 0.965 60 R CA -0.614 55.478 56.100 -0.012 0.000 0.899 60 R CB 2.397 32.689 30.300 -0.014 0.000 1.173 60 R HN 0.530 nan 8.270 nan 0.000 0.456 61 V N 3.722 123.616 119.914 -0.033 0.000 2.443 61 V HA 0.163 4.283 4.120 0.000 0.000 0.293 61 V C -0.685 175.398 176.094 -0.018 0.000 1.021 61 V CA -0.690 61.579 62.300 -0.052 0.000 0.848 61 V CB 1.600 33.360 31.823 -0.105 0.000 0.998 61 V HN 0.887 nan 8.190 nan 0.000 0.424 62 D N 3.846 124.250 120.400 0.006 0.000 2.699 62 D HA -0.187 4.453 4.640 0.000 0.000 0.239 62 D C 0.750 177.055 176.300 0.009 0.000 1.136 62 D CA 1.329 55.345 54.000 0.026 0.000 0.668 62 D CB -0.685 40.154 40.800 0.065 0.000 1.060 62 D HN 0.975 nan 8.370 nan 0.000 0.429 63 D N -1.583 118.818 120.400 0.000 0.000 2.837 63 D HA -0.216 4.424 4.640 0.000 0.000 0.195 63 D C 0.076 176.374 176.300 -0.003 0.000 1.033 63 D CA 1.454 55.452 54.000 -0.003 0.000 1.021 63 D CB -0.608 40.191 40.800 -0.002 0.000 1.101 63 D HN 0.558 nan 8.370 nan 0.000 0.431 64 E N 0.819 121.017 120.200 -0.003 0.000 2.146 64 E HA 0.361 4.711 4.350 0.000 0.000 0.282 64 E C -0.083 176.516 176.600 -0.002 0.000 0.989 64 E CA -0.408 55.989 56.400 -0.004 0.000 0.799 64 E CB 2.572 32.269 29.700 -0.005 0.000 1.088 64 E HN -0.002 nan 8.360 nan 0.000 0.397 65 V N 5.110 125.026 119.914 0.003 0.000 2.529 65 V HA -0.029 4.091 4.120 0.000 0.000 0.292 65 V C 0.422 176.529 176.094 0.022 0.000 1.028 65 V CA 0.537 62.846 62.300 0.015 0.000 1.074 65 V CB 0.881 32.711 31.823 0.013 0.000 0.958 65 V HN 0.634 nan 8.190 nan 0.000 0.481 66 V N 7.203 127.149 119.914 0.055 0.000 3.570 66 V HA 0.313 4.433 4.120 0.000 0.000 0.257 66 V C 0.232 176.437 176.094 0.186 0.000 1.272 66 V CA 0.114 62.463 62.300 0.082 0.000 1.079 66 V CB 0.660 32.521 31.823 0.063 0.000 0.829 66 V HN 0.866 nan 8.190 nan 0.000 0.454 67 W N 0.749 122.039 121.300 -0.017 0.000 3.211 67 W HA 0.458 5.118 4.660 0.000 0.000 0.335 67 W C -2.426 174.110 176.519 0.028 0.000 1.113 67 W CA -0.616 56.732 57.345 0.004 0.000 1.235 67 W CB 1.944 31.407 29.460 0.005 0.000 1.365 67 W HN 0.007 nan 8.180 nan 0.000 0.476 68 D N 4.996 125.324 120.400 -0.120 0.000 2.593 68 D HA 0.238 4.878 4.640 0.000 0.000 0.251 68 D C 1.037 177.347 176.300 0.017 0.000 1.140 68 D CA -0.266 53.761 54.000 0.045 0.000 0.855 68 D CB 2.103 42.889 40.800 -0.023 0.000 1.267 68 D HN 0.558 nan 8.370 nan 0.000 0.532 69 R N 2.779 123.445 120.500 0.277 0.000 2.115 69 R HA -0.198 4.142 4.340 0.000 0.000 0.239 69 R C 0.921 177.297 176.300 0.126 0.000 1.133 69 R CA 1.591 57.847 56.100 0.260 0.000 0.935 69 R CB 0.067 30.544 30.300 0.295 0.000 0.853 69 R HN 0.305 nan 8.270 nan 0.000 0.433 70 R N 0.281 120.854 120.500 0.122 0.000 3.385 70 R HA 0.036 4.376 4.340 0.000 0.000 0.236 70 R C 0.593 176.901 176.300 0.014 0.000 1.663 70 R CA 0.915 57.064 56.100 0.081 0.000 1.444 70 R CB -0.040 30.319 30.300 0.099 0.000 1.218 70 R HN 0.471 nan 8.270 nan 0.000 0.575 71 E N -0.193 119.980 120.200 -0.045 0.000 2.662 71 E HA 0.009 4.359 4.350 0.000 0.000 0.205 71 E C 0.685 177.167 176.600 -0.196 0.000 1.003 71 E CA 0.026 56.360 56.400 -0.110 0.000 1.685 71 E CB 0.343 29.961 29.700 -0.136 0.000 2.386 71 E HN 0.390 nan 8.360 nan 0.000 1.092 72 Q N 0.211 119.827 119.800 -0.307 0.000 2.103 72 Q HA 0.395 4.735 4.340 0.000 0.000 0.219 72 Q C 0.573 176.514 176.000 -0.099 0.000 0.784 72 Q CA -0.115 55.421 55.803 -0.445 0.000 1.014 72 Q CB 2.166 30.159 28.738 -1.241 0.000 1.183 72 Q HN 0.292 nan 8.270 nan 0.000 0.469 73 G N 2.344 111.183 108.800 0.065 0.000 2.645 73 G HA2 -0.340 3.620 3.960 0.000 0.000 0.239 73 G HA3 -0.340 3.620 3.960 0.000 0.000 0.239 73 G C -0.494 174.644 174.900 0.398 0.000 1.331 73 G CA -0.429 44.804 45.100 0.223 0.000 0.890 73 G HN 0.316 nan 8.290 nan 0.000 0.572 74 F N 3.645 123.688 119.950 0.155 0.000 2.623 74 F HA 0.406 4.934 4.527 0.000 0.000 0.383 74 F C -0.665 175.154 175.800 0.030 0.000 1.077 74 F CA -0.536 57.459 58.000 -0.008 0.000 1.268 74 F CB 0.645 39.591 39.000 -0.091 0.000 1.053 74 F HN 0.311 nan 8.300 nan 0.000 0.571 75 P HA -0.066 nan 4.420 nan 0.000 0.249 75 P C -0.527 176.295 177.300 -0.797 0.000 1.737 75 P CA 0.028 62.347 63.100 -1.302 0.000 1.128 75 P CB 0.117 31.109 31.700 -1.180 0.000 1.942 76 E N 4.928 124.943 120.200 -0.308 0.000 2.493 76 E HA -0.039 4.311 4.350 0.000 0.000 0.255 76 E C -1.037 175.507 176.600 -0.094 0.000 0.999 76 E CA -1.511 54.927 56.400 0.063 0.000 0.934 76 E CB 0.797 30.586 29.700 0.148 0.000 0.940 76 E HN 0.257 nan 8.360 nan 0.000 0.473 77 P HA -0.264 nan 4.420 nan 0.000 0.218 77 P C 1.170 178.432 177.300 -0.062 0.000 1.165 77 P CA 1.866 64.930 63.100 -0.060 0.000 0.922 77 P CB -0.047 31.718 31.700 0.108 0.000 0.794 78 T N 0.358 114.916 114.554 0.007 0.000 2.622 78 T HA -0.140 4.210 4.350 0.000 0.000 0.266 78 T C 2.151 176.866 174.700 0.026 0.000 1.047 78 T CA 2.143 64.255 62.100 0.019 0.000 1.159 78 T CB -1.183 67.710 68.868 0.042 0.000 0.863 78 T HN 0.186 nan 8.240 nan 0.000 0.422 79 A N 0.877 123.720 122.820 0.039 0.000 1.884 79 A HA -0.133 4.187 4.320 0.000 0.000 0.219 79 A C 2.611 180.251 177.584 0.092 0.000 1.197 79 A CA 2.129 54.235 52.037 0.114 0.000 0.637 79 A CB -1.322 17.813 19.000 0.225 0.000 0.827 79 A HN 0.372 nan 8.150 nan 0.000 0.450 80 V N -0.274 119.553 119.914 -0.146 0.000 2.515 80 V HA -0.180 3.940 4.120 0.000 0.000 0.250 80 V C 2.228 178.302 176.094 -0.033 0.000 1.058 80 V CA 2.535 64.731 62.300 -0.174 0.000 1.064 80 V CB -0.557 30.934 31.823 -0.554 0.000 0.675 80 V HN 0.592 nan 8.190 nan 0.000 0.461 81 K N -0.574 119.827 120.400 0.001 0.000 2.148 81 K HA -0.135 4.185 4.320 0.000 0.000 0.204 81 K C 2.349 179.064 176.600 0.191 0.000 1.050 81 K CA 1.292 57.670 56.287 0.151 0.000 0.942 81 K CB -0.104 32.461 32.500 0.109 0.000 0.724 81 K HN 0.333 nan 8.250 nan 0.000 0.446 82 R N 0.410 120.979 120.500 0.115 0.000 2.073 82 R HA -0.051 4.289 4.340 0.000 0.000 0.229 82 R C 1.964 178.309 176.300 0.075 0.000 1.120 82 R CA 0.871 57.034 56.100 0.105 0.000 0.967 82 R CB -0.089 30.264 30.300 0.088 0.000 0.862 82 R HN -0.001 nan 8.270 nan 0.000 0.436 83 L N -0.526 120.746 121.223 0.081 0.000 2.141 83 L HA -0.102 4.238 4.340 0.000 0.000 0.209 83 L C 2.019 178.873 176.870 -0.027 0.000 1.094 83 L CA 1.217 56.092 54.840 0.058 0.000 0.763 83 L CB -0.348 41.796 42.059 0.140 0.000 0.908 83 L HN 0.011 nan 8.230 nan 0.000 0.437 84 V N -0.675 119.191 119.914 -0.081 0.000 2.453 84 V HA -0.164 3.956 4.120 0.000 0.000 0.247 84 V C 2.709 178.540 176.094 -0.438 0.000 1.048 84 V CA 1.273 63.398 62.300 -0.291 0.000 1.049 84 V CB -0.576 30.996 31.823 -0.420 0.000 0.672 84 V HN 0.445 nan 8.190 nan 0.000 0.457 85 R N 0.363 120.728 120.500 -0.225 0.000 2.075 85 R HA -0.174 4.166 4.340 0.000 0.000 0.232 85 R C 1.901 178.148 176.300 -0.088 0.000 1.126 85 R CA 1.833 57.883 56.100 -0.083 0.000 0.963 85 R CB -0.572 29.864 30.300 0.227 0.000 0.858 85 R HN 0.423 nan 8.270 nan 0.000 0.435 86 D N 0.262 120.630 120.400 -0.054 0.000 2.239 86 D HA -0.173 4.467 4.640 0.000 0.000 0.202 86 D C 1.813 178.068 176.300 -0.075 0.000 0.993 86 D CA 1.288 55.264 54.000 -0.041 0.000 0.874 86 D CB 0.016 40.805 40.800 -0.018 0.000 0.922 86 D HN 0.248 nan 8.370 nan 0.000 0.464 87 R N -0.953 119.463 120.500 -0.141 0.000 2.254 87 R HA 0.143 4.483 4.340 0.000 0.000 0.193 87 R C 1.692 177.812 176.300 -0.300 0.000 0.929 87 R CA -0.002 55.997 56.100 -0.169 0.000 1.038 87 R CB 0.646 30.850 30.300 -0.160 0.000 1.009 87 R HN 0.003 nan 8.270 nan 0.000 0.512 88 V N 0.225 119.902 119.914 -0.395 0.000 2.790 88 V HA 0.181 4.301 4.120 0.000 0.000 0.204 88 V C 0.728 176.704 176.094 -0.198 0.000 1.189 88 V CA 0.743 62.718 62.300 -0.542 0.000 1.268 88 V CB -0.140 31.340 31.823 -0.571 0.000 0.913 88 V HN 0.191 nan 8.190 nan 0.000 0.502 89 A N 2.170 124.947 122.820 -0.071 0.000 3.015 89 A HA 0.377 4.697 4.320 0.000 0.000 0.293 89 A C -0.933 176.666 177.584 0.025 0.000 1.572 89 A CA -1.073 50.980 52.037 0.026 0.000 1.274 89 A CB -0.502 18.555 19.000 0.095 0.000 1.156 89 A HN 0.484 nan 8.150 nan 0.000 0.562 90 P HA -0.214 nan 4.420 nan 0.000 0.216 90 P C 0.514 177.827 177.300 0.022 0.000 1.154 90 P CA 1.263 64.368 63.100 0.008 0.000 0.865 90 P CB 0.323 32.025 31.700 0.004 0.000 0.789 91 E N 0.479 120.694 120.200 0.025 0.000 2.705 91 E HA 0.070 4.420 4.350 0.000 0.000 0.272 91 E C 0.471 177.089 176.600 0.030 0.000 1.528 91 E CA -0.208 56.207 56.400 0.025 0.000 1.750 91 E CB -1.076 28.638 29.700 0.022 0.000 1.439 91 E HN 0.036 nan 8.360 nan 0.000 0.449 92 K N 0.000 120.423 120.400 0.038 0.000 0.000 92 K HA 0.000 4.320 4.320 0.000 0.000 0.000 92 K CA 0.000 56.314 56.287 0.045 0.000 0.000 92 K CB 0.000 32.518 32.500 0.031 0.000 0.000 92 K HN 0.000 nan 8.250 nan 0.000 0.000