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 1kqs_1_R DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.616 174.600 0.027 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 1 S CB 0.000 63.136 63.200 -0.107 0.000 0.593 2 W N 3.604 124.903 121.300 -0.002 0.000 2.261 2 W HA 0.560 5.220 4.660 0.000 0.000 0.323 2 W C -0.740 175.775 176.519 -0.006 0.000 1.243 2 W CA -0.396 56.948 57.345 -0.002 0.000 1.210 2 W CB -0.057 29.403 29.460 -0.001 0.000 1.149 2 W HN 0.521 nan 8.180 nan 0.000 0.562 3 D N 1.738 122.238 120.400 0.167 0.000 2.283 3 D HA 0.149 4.789 4.640 0.000 0.000 0.248 3 D C 1.196 177.618 176.300 0.203 0.000 1.072 3 D CA -0.524 53.500 54.000 0.041 0.000 0.929 3 D CB 2.732 43.560 40.800 0.048 0.000 1.182 3 D HN 0.127 nan 8.370 nan 0.000 0.433 4 V N 1.045 121.000 119.914 0.069 0.000 2.302 4 V HA -0.076 4.044 4.120 0.000 0.000 0.243 4 V C 1.255 177.416 176.094 0.112 0.000 1.036 4 V CA 0.925 63.324 62.300 0.164 0.000 1.020 4 V CB -0.140 31.704 31.823 0.035 0.000 0.657 4 V HN 0.460 nan 8.190 nan 0.000 0.453 5 I N 0.559 121.146 120.570 0.028 0.000 2.371 5 I HA 0.150 4.320 4.170 0.000 0.000 0.290 5 I C 1.120 177.274 176.117 0.063 0.000 1.028 5 I CA 0.112 61.411 61.300 -0.001 0.000 1.345 5 I CB 1.229 39.184 38.000 -0.076 0.000 1.407 5 I HN 0.132 nan 8.210 nan 0.000 0.501 6 K N 4.177 124.606 120.400 0.047 0.000 2.078 6 K HA 0.090 4.410 4.320 0.000 0.000 0.203 6 K C -0.350 176.344 176.600 0.157 0.000 1.043 6 K CA 0.713 57.036 56.287 0.060 0.000 0.960 6 K CB 0.240 32.713 32.500 -0.045 0.000 0.761 6 K HN 0.807 nan 8.250 nan 0.000 0.448 7 H N -3.354 115.847 119.070 0.219 0.000 2.951 7 H HA 0.267 4.823 4.556 0.000 0.000 0.292 7 H C -3.282 172.221 175.328 0.292 0.000 1.412 7 H CA -1.946 54.243 56.048 0.234 0.000 1.206 7 H CB 0.286 30.134 29.762 0.143 0.000 1.862 7 H HN -0.244 nan 8.280 nan 0.000 0.502 8 P HA 0.092 nan 4.420 nan 0.000 0.271 8 P C -0.639 176.788 177.300 0.212 0.000 1.220 8 P CA 0.007 63.191 63.100 0.140 0.000 0.768 8 P CB 0.293 32.010 31.700 0.028 0.000 0.848 9 H N 3.820 122.872 119.070 -0.031 0.000 2.820 9 H HA 0.250 4.806 4.556 0.000 0.000 0.278 9 H C -0.872 174.424 175.328 -0.054 0.000 1.142 9 H CA -0.323 55.737 56.048 0.019 0.000 1.346 9 H CB 0.400 30.151 29.762 -0.019 0.000 1.438 9 H HN 0.119 nan 8.280 nan 0.000 0.473 10 V N 6.640 126.419 119.914 -0.226 0.000 2.328 10 V HA 0.442 4.562 4.120 0.000 0.000 0.278 10 V C -0.495 175.457 176.094 -0.238 0.000 1.021 10 V CA 0.141 62.329 62.300 -0.188 0.000 0.838 10 V CB 1.020 32.770 31.823 -0.122 0.000 0.999 10 V HN 0.948 nan 8.190 nan 0.000 0.447 11 T N 1.434 115.881 114.554 -0.179 0.000 2.816 11 T HA 0.507 4.857 4.350 0.000 0.000 0.299 11 T C 0.599 175.250 174.700 -0.082 0.000 1.230 11 T CA -0.105 61.914 62.100 -0.135 0.000 1.007 11 T CB 1.726 70.519 68.868 -0.124 0.000 1.289 11 T HN 0.475 nan 8.240 nan 0.000 0.508 12 E N 0.986 121.146 120.200 -0.066 0.000 2.065 12 E HA -0.184 4.166 4.350 0.000 0.000 0.201 12 E C 1.906 178.464 176.600 -0.070 0.000 1.016 12 E CA 1.799 58.160 56.400 -0.066 0.000 0.818 12 E CB -0.185 29.485 29.700 -0.049 0.000 0.749 12 E HN 0.740 nan 8.360 nan 0.000 0.453 13 K N 0.435 120.812 120.400 -0.038 0.000 2.097 13 K HA -0.092 4.228 4.320 0.000 0.000 0.206 13 K C 2.124 178.700 176.600 -0.040 0.000 1.049 13 K CA 1.192 57.461 56.287 -0.031 0.000 0.933 13 K CB -0.166 32.337 32.500 0.005 0.000 0.717 13 K HN 0.184 nan 8.250 nan 0.000 0.442 14 A N 0.901 123.709 122.820 -0.020 0.000 1.969 14 A HA -0.139 4.181 4.320 0.000 0.000 0.218 14 A C 2.035 179.563 177.584 -0.093 0.000 1.169 14 A CA 1.230 53.249 52.037 -0.030 0.000 0.635 14 A CB -0.331 18.674 19.000 0.008 0.000 0.810 14 A HN 0.259 nan 8.150 nan 0.000 0.445 15 M N 0.402 119.933 119.600 -0.116 0.000 2.077 15 M HA -0.111 4.369 4.480 0.000 0.000 0.261 15 M C 1.724 177.883 176.300 -0.236 0.000 1.070 15 M CA 1.262 56.467 55.300 -0.159 0.000 1.125 15 M CB -1.781 30.726 32.600 -0.155 0.000 1.339 15 M HN 0.402 nan 8.290 nan 0.000 0.409 16 N N 1.057 119.595 118.700 -0.270 0.000 2.094 16 N HA -0.179 4.561 4.740 0.000 0.000 0.191 16 N C 1.294 176.643 175.510 -0.269 0.000 1.023 16 N CA 1.557 54.353 53.050 -0.423 0.000 0.857 16 N CB -0.565 37.761 38.487 -0.268 0.000 1.013 16 N HN 0.346 nan 8.380 nan 0.000 0.426 17 D N 0.519 120.843 120.400 -0.127 0.000 2.144 17 D HA -0.091 4.549 4.640 0.000 0.000 0.199 17 D C 1.962 178.230 176.300 -0.052 0.000 0.984 17 D CA 0.496 54.465 54.000 -0.051 0.000 0.834 17 D CB -0.131 40.646 40.800 -0.038 0.000 0.955 17 D HN 0.273 nan 8.370 nan 0.000 0.465 18 M N 0.248 119.789 119.600 -0.098 0.000 2.098 18 M HA -0.140 4.340 4.480 0.000 0.000 0.262 18 M C 0.932 177.197 176.300 -0.058 0.000 1.072 18 M CA 1.551 56.802 55.300 -0.082 0.000 1.133 18 M CB 0.172 32.707 32.600 -0.109 0.000 1.344 18 M HN -0.165 nan 8.290 nan 0.000 0.414 19 D N -0.193 120.129 120.400 -0.131 0.000 2.123 19 D HA -0.090 4.550 4.640 0.000 0.000 0.200 19 D C 1.791 178.223 176.300 0.220 0.000 0.976 19 D CA 1.505 55.467 54.000 -0.064 0.000 0.831 19 D CB -0.241 40.391 40.800 -0.279 0.000 0.974 19 D HN 0.497 nan 8.370 nan 0.000 0.469 20 F N 0.081 120.025 119.950 -0.010 0.000 2.656 20 F HA 0.167 4.694 4.527 0.000 0.000 0.291 20 F C 2.001 177.798 175.800 -0.006 0.000 1.122 20 F CA 0.009 58.004 58.000 -0.007 0.000 1.427 20 F CB 0.539 39.535 39.000 -0.006 0.000 1.125 20 F HN -0.207 nan 8.300 nan 0.000 0.583 21 Q N -0.318 119.582 119.800 0.167 0.000 2.164 21 Q HA 0.073 4.413 4.340 0.000 0.000 0.226 21 Q C -0.307 175.725 176.000 0.054 0.000 0.813 21 Q CA -0.107 55.752 55.803 0.093 0.000 0.978 21 Q CB 0.621 29.402 28.738 0.073 0.000 1.149 21 Q HN 0.184 nan 8.270 nan 0.000 0.489 22 N N 1.662 120.388 118.700 0.045 0.000 2.758 22 N HA -0.153 4.587 4.740 0.000 0.000 0.248 22 N C -1.463 174.052 175.510 0.009 0.000 1.076 22 N CA 0.819 53.883 53.050 0.024 0.000 0.696 22 N CB -0.560 37.944 38.487 0.030 0.000 0.979 22 N HN 0.159 nan 8.380 nan 0.000 0.550 23 K N 0.181 120.577 120.400 -0.007 0.000 2.259 23 K HA 0.608 4.928 4.320 0.000 0.000 0.249 23 K C -0.398 176.163 176.600 -0.064 0.000 0.942 23 K CA -0.734 55.543 56.287 -0.017 0.000 0.816 23 K CB 1.580 34.075 32.500 -0.009 0.000 1.155 23 K HN 0.051 nan 8.250 nan 0.000 0.428 24 L N 2.588 123.767 121.223 -0.073 0.000 2.341 24 L HA 0.379 4.719 4.340 0.000 0.000 0.278 24 L C -0.512 176.199 176.870 -0.266 0.000 1.005 24 L CA -0.785 53.919 54.840 -0.226 0.000 0.818 24 L CB 1.942 43.859 42.059 -0.236 0.000 1.259 24 L HN 0.483 nan 8.230 nan 0.000 0.418 25 Q N 2.594 122.156 119.800 -0.395 0.000 2.256 25 Q HA 0.642 4.982 4.340 0.000 0.000 0.257 25 Q C -1.534 174.190 176.000 -0.461 0.000 0.936 25 Q CA -0.399 55.254 55.803 -0.251 0.000 0.903 25 Q CB 2.320 31.006 28.738 -0.086 0.000 1.263 25 Q HN 0.345 nan 8.270 nan 0.000 0.440 26 F N 0.013 119.958 119.950 -0.009 0.000 2.613 26 F HA 0.634 5.161 4.527 0.000 0.000 0.314 26 F C -0.328 175.428 175.800 -0.074 0.000 1.075 26 F CA -1.162 56.830 58.000 -0.014 0.000 0.945 26 F CB 1.553 40.539 39.000 -0.023 0.000 1.310 26 F HN 0.484 nan 8.300 nan 0.000 0.467 27 A N 1.912 124.758 122.820 0.043 0.000 2.252 27 A HA 0.723 5.043 4.320 0.000 0.000 0.309 27 A C -0.661 176.876 177.584 -0.077 0.000 1.285 27 A CA -0.504 51.452 52.037 -0.135 0.000 0.900 27 A CB 0.260 18.943 19.000 -0.529 0.000 1.157 27 A HN 0.873 nan 8.150 nan 0.000 0.536 28 V N 0.183 120.085 119.914 -0.020 0.000 3.113 28 V HA 0.569 4.689 4.120 0.000 0.000 0.316 28 V C -0.142 175.953 176.094 0.003 0.000 1.125 28 V CA -1.102 61.206 62.300 0.013 0.000 1.026 28 V CB 1.705 33.548 31.823 0.034 0.000 1.080 28 V HN 0.753 nan 8.190 nan 0.000 0.444 29 D N 2.006 122.434 120.400 0.046 0.000 2.425 29 D HA 0.022 4.662 4.640 0.000 0.000 0.247 29 D C 0.898 177.107 176.300 -0.152 0.000 1.147 29 D CA 0.435 54.397 54.000 -0.063 0.000 0.879 29 D CB 1.381 42.150 40.800 -0.052 0.000 1.179 29 D HN 0.859 nan 8.370 nan 0.000 0.456 30 D N 3.493 123.778 120.400 -0.191 0.000 2.384 30 D HA -0.187 4.454 4.640 0.000 0.000 0.222 30 D C 0.917 177.090 176.300 -0.211 0.000 0.976 30 D CA 0.513 54.415 54.000 -0.164 0.000 0.915 30 D CB 0.004 40.722 40.800 -0.137 0.000 0.896 30 D HN 0.448 nan 8.370 nan 0.000 0.523 31 R N 0.294 120.556 120.500 -0.397 0.000 2.300 31 R HA 0.313 4.653 4.340 0.000 0.000 0.199 31 R C 0.813 177.057 176.300 -0.093 0.000 0.920 31 R CA 0.029 55.909 56.100 -0.368 0.000 1.046 31 R CB 0.461 30.308 30.300 -0.755 0.000 0.984 31 R HN 0.063 nan 8.270 nan 0.000 0.493 32 A N 1.862 124.680 122.820 -0.002 0.000 2.363 32 A HA 0.337 4.657 4.320 0.000 0.000 0.270 32 A C 0.493 178.132 177.584 0.092 0.000 1.121 32 A CA -0.446 51.709 52.037 0.196 0.000 0.800 32 A CB 0.582 19.731 19.000 0.248 0.000 1.052 32 A HN 0.278 nan 8.150 nan 0.000 0.493 33 S N 2.112 117.870 115.700 0.096 0.000 2.707 33 S HA 0.330 4.800 4.470 0.000 0.000 0.276 33 S C 0.800 175.424 174.600 0.041 0.000 1.179 33 S CA -0.385 57.847 58.200 0.053 0.000 0.992 33 S CB 0.889 64.118 63.200 0.049 0.000 1.030 33 S HN 0.641 nan 8.310 nan 0.000 0.554 34 K N 0.508 120.924 120.400 0.027 0.000 2.097 34 K HA -0.040 4.280 4.320 0.000 0.000 0.206 34 K C 2.222 178.833 176.600 0.018 0.000 1.049 34 K CA 1.360 57.660 56.287 0.021 0.000 0.933 34 K CB -0.906 31.603 32.500 0.016 0.000 0.717 34 K HN 0.794 nan 8.250 nan 0.000 0.442 35 G N 1.550 110.361 108.800 0.019 0.000 2.421 35 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 35 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 35 G C 1.182 176.088 174.900 0.010 0.000 1.171 35 G CA 0.684 45.792 45.100 0.013 0.000 0.775 35 G HN 0.318 nan 8.290 nan 0.000 0.543 36 E N 0.063 120.276 120.200 0.021 0.000 2.051 36 E HA -0.086 4.264 4.350 0.000 0.000 0.192 36 E C 2.741 179.343 176.600 0.003 0.000 0.991 36 E CA 0.985 57.394 56.400 0.016 0.000 0.799 36 E CB -0.207 29.526 29.700 0.055 0.000 0.748 36 E HN 0.282 nan 8.360 nan 0.000 0.449 37 V N 1.759 121.681 119.914 0.012 0.000 2.287 37 V HA -0.325 3.795 4.120 0.000 0.000 0.248 37 V C 2.396 178.466 176.094 -0.041 0.000 1.053 37 V CA 1.964 64.253 62.300 -0.017 0.000 1.027 37 V CB -0.883 30.939 31.823 -0.001 0.000 0.646 37 V HN 0.333 nan 8.190 nan 0.000 0.447 38 A N 0.104 122.915 122.820 -0.015 0.000 1.851 38 A HA -0.280 4.040 4.320 0.000 0.000 0.216 38 A C 2.034 179.609 177.584 -0.016 0.000 1.195 38 A CA 2.211 54.242 52.037 -0.010 0.000 0.622 38 A CB -0.792 18.209 19.000 0.003 0.000 0.831 38 A HN 0.554 nan 8.150 nan 0.000 0.444 39 D N 0.038 120.429 120.400 -0.015 0.000 2.087 39 D HA -0.122 4.518 4.640 0.000 0.000 0.192 39 D C 2.316 178.600 176.300 -0.027 0.000 0.993 39 D CA 1.798 55.787 54.000 -0.018 0.000 0.828 39 D CB -0.807 39.980 40.800 -0.022 0.000 0.968 39 D HN 0.411 nan 8.370 nan 0.000 0.448 40 A N 0.891 123.685 122.820 -0.044 0.000 1.915 40 A HA -0.236 4.084 4.320 0.000 0.000 0.220 40 A C 2.617 180.174 177.584 -0.044 0.000 1.198 40 A CA 2.122 54.124 52.037 -0.058 0.000 0.647 40 A CB -0.998 17.957 19.000 -0.075 0.000 0.825 40 A HN 0.182 nan 8.150 nan 0.000 0.456 41 V N -0.036 119.838 119.914 -0.066 0.000 2.343 41 V HA -0.279 3.841 4.120 0.000 0.000 0.247 41 V C 2.423 178.589 176.094 0.120 0.000 1.051 41 V CA 2.319 64.602 62.300 -0.028 0.000 1.036 41 V CB -0.898 30.843 31.823 -0.138 0.000 0.654 41 V HN 0.665 nan 8.190 nan 0.000 0.451 42 E N -0.027 120.207 120.200 0.056 0.000 2.077 42 E HA -0.238 4.112 4.350 0.000 0.000 0.193 42 E C 2.203 178.839 176.600 0.061 0.000 0.989 42 E CA 1.464 57.904 56.400 0.067 0.000 0.800 42 E CB -0.171 29.548 29.700 0.032 0.000 0.746 42 E HN 0.703 nan 8.360 nan 0.000 0.452 43 E N 0.522 120.736 120.200 0.022 0.000 2.150 43 E HA -0.158 4.192 4.350 0.000 0.000 0.193 43 E C 2.188 178.764 176.600 -0.040 0.000 0.985 43 E CA 0.591 56.985 56.400 -0.010 0.000 0.814 43 E CB 0.078 29.759 29.700 -0.031 0.000 0.752 43 E HN 0.159 nan 8.360 nan 0.000 0.466 44 Q N -0.511 119.259 119.800 -0.050 0.000 2.137 44 Q HA -0.063 4.277 4.340 0.000 0.000 0.198 44 Q C 1.050 176.807 176.000 -0.406 0.000 0.960 44 Q CA 1.218 56.868 55.803 -0.255 0.000 0.847 44 Q CB 0.206 28.726 28.738 -0.364 0.000 0.915 44 Q HN 0.459 nan 8.270 nan 0.000 0.448 45 Y N -0.187 120.116 120.300 0.005 0.000 2.481 45 Y HA 0.188 4.738 4.550 0.000 0.000 0.247 45 Y C -0.101 175.814 175.900 0.025 0.000 1.151 45 Y CA -0.796 57.323 58.100 0.032 0.000 1.238 45 Y CB 0.664 39.165 38.460 0.068 0.000 1.179 45 Y HN 0.015 nan 8.280 nan 0.000 0.524 46 D N 1.836 122.312 120.400 0.127 0.000 3.133 46 D HA -0.129 4.511 4.640 0.000 0.000 0.239 46 D C -0.713 175.643 176.300 0.093 0.000 1.136 46 D CA 1.015 55.062 54.000 0.080 0.000 0.898 46 D CB -0.675 40.155 40.800 0.051 0.000 0.959 46 D HN 0.261 nan 8.370 nan 0.000 0.415 47 V N -1.104 118.866 119.914 0.094 0.000 3.103 47 V HA 0.805 4.925 4.120 0.000 0.000 0.311 47 V C 0.054 176.180 176.094 0.054 0.000 1.322 47 V CA -0.616 61.729 62.300 0.075 0.000 1.063 47 V CB 2.262 34.137 31.823 0.087 0.000 1.090 47 V HN 0.120 nan 8.190 nan 0.000 0.462 48 T N 1.274 115.854 114.554 0.043 0.000 2.842 48 T HA 0.562 4.912 4.350 0.000 0.000 0.308 48 T C -0.422 174.297 174.700 0.031 0.000 1.041 48 T CA -0.212 61.907 62.100 0.032 0.000 0.964 48 T CB 0.977 69.860 68.868 0.026 0.000 0.972 48 T HN 0.696 nan 8.240 nan 0.000 0.460 49 V N 4.471 124.403 119.914 0.029 0.000 2.470 49 V HA 0.135 4.255 4.120 0.000 0.000 0.276 49 V C 1.203 177.310 176.094 0.023 0.000 1.040 49 V CA -0.022 62.294 62.300 0.028 0.000 1.008 49 V CB 0.997 32.834 31.823 0.024 0.000 0.990 49 V HN 0.818 nan 8.190 nan 0.000 0.477 50 E N 2.869 123.083 120.200 0.023 0.000 2.127 50 E HA 0.080 4.430 4.350 0.000 0.000 0.191 50 E C 0.615 177.226 176.600 0.019 0.000 0.964 50 E CA 0.521 56.933 56.400 0.020 0.000 0.832 50 E CB 0.559 30.271 29.700 0.019 0.000 0.790 50 E HN 0.773 nan 8.360 nan 0.000 0.465 51 Q N -0.147 119.666 119.800 0.022 0.000 2.418 51 Q HA 0.447 4.787 4.340 0.000 0.000 0.282 51 Q C -1.866 174.149 176.000 0.025 0.000 1.044 51 Q CA -0.495 55.320 55.803 0.020 0.000 0.813 51 Q CB 2.518 31.267 28.738 0.018 0.000 1.428 51 Q HN -0.133 nan 8.270 nan 0.000 0.402 52 V N 2.927 122.854 119.914 0.023 0.000 2.577 52 V HA 0.523 4.643 4.120 0.000 0.000 0.303 52 V C -0.837 175.269 176.094 0.020 0.000 1.042 52 V CA -0.784 61.532 62.300 0.027 0.000 0.872 52 V CB 1.991 33.829 31.823 0.026 0.000 0.998 52 V HN 0.766 nan 8.190 nan 0.000 0.423 53 N N 2.155 120.867 118.700 0.019 0.000 2.284 53 N HA 0.692 5.432 4.740 0.000 0.000 0.300 53 N C -0.637 174.876 175.510 0.005 0.000 1.047 53 N CA -0.384 52.672 53.050 0.009 0.000 0.821 53 N CB 2.907 41.397 38.487 0.005 0.000 1.337 53 N HN 0.822 nan 8.380 nan 0.000 0.482 54 T N -1.157 113.396 114.554 -0.001 0.000 2.930 54 T HA 0.476 4.826 4.350 0.000 0.000 0.290 54 T C -0.655 174.033 174.700 -0.019 0.000 1.052 54 T CA -0.777 61.318 62.100 -0.009 0.000 1.017 54 T CB 2.639 71.504 68.868 -0.004 0.000 1.137 54 T HN 0.478 nan 8.240 nan 0.000 0.511 55 Q N 1.087 120.869 119.800 -0.031 0.000 2.313 55 Q HA 0.248 4.588 4.340 0.000 0.000 0.260 55 Q C -1.704 174.271 176.000 -0.041 0.000 0.972 55 Q CA -0.686 55.095 55.803 -0.036 0.000 0.886 55 Q CB 1.657 30.367 28.738 -0.046 0.000 1.373 55 Q HN 0.716 nan 8.270 nan 0.000 0.416 56 N N 2.723 121.403 118.700 -0.034 0.000 2.415 56 N HA 0.193 4.933 4.740 0.000 0.000 0.246 56 N C -0.778 174.713 175.510 -0.032 0.000 1.078 56 N CA 0.235 53.263 53.050 -0.036 0.000 0.942 56 N CB 1.431 39.898 38.487 -0.033 0.000 1.140 56 N HN 0.527 nan 8.380 nan 0.000 0.501 57 T N 2.118 116.651 114.554 -0.035 0.000 2.828 57 T HA 0.119 4.469 4.350 0.000 0.000 0.290 57 T C 1.755 176.448 174.700 -0.013 0.000 1.019 57 T CA -0.277 61.807 62.100 -0.026 0.000 1.031 57 T CB 0.719 69.570 68.868 -0.029 0.000 1.001 57 T HN 0.244 nan 8.240 nan 0.000 0.531 58 M N 1.604 121.201 119.600 -0.005 0.000 2.696 58 M HA 0.076 4.556 4.480 0.000 0.000 0.220 58 M C 0.235 176.539 176.300 0.008 0.000 1.133 58 M CA 0.440 55.740 55.300 0.000 0.000 1.016 58 M CB -1.001 31.601 32.600 0.002 0.000 1.740 58 M HN 0.440 nan 8.290 nan 0.000 0.502 59 D N -0.645 119.762 120.400 0.012 0.000 2.398 59 D HA 0.301 4.941 4.640 0.000 0.000 0.210 59 D C 1.506 177.816 176.300 0.017 0.000 1.094 59 D CA 0.636 54.650 54.000 0.024 0.000 0.839 59 D CB 0.557 41.386 40.800 0.048 0.000 0.963 59 D HN 0.457 nan 8.370 nan 0.000 0.506 60 G N 0.759 109.561 108.800 0.003 0.000 2.176 60 G HA2 -0.267 3.693 3.960 0.000 0.000 0.253 60 G HA3 -0.267 3.693 3.960 0.000 0.000 0.253 60 G C 0.296 175.187 174.900 -0.015 0.000 0.979 60 G CA 0.109 45.204 45.100 -0.007 0.000 0.641 60 G HN 0.392 nan 8.290 nan 0.000 0.530 61 E N -0.406 119.790 120.200 -0.008 0.000 2.264 61 E HA 0.603 4.953 4.350 0.000 0.000 0.260 61 E C -0.277 176.303 176.600 -0.034 0.000 0.961 61 E CA -0.979 55.410 56.400 -0.018 0.000 0.834 61 E CB 1.606 31.311 29.700 0.008 0.000 1.230 61 E HN 0.174 nan 8.360 nan 0.000 0.412 62 K N 1.476 121.850 120.400 -0.044 0.000 2.159 62 K HA 0.263 4.583 4.320 0.000 0.000 0.266 62 K C -0.997 175.572 176.600 -0.053 0.000 0.975 62 K CA -0.516 55.743 56.287 -0.047 0.000 0.865 62 K CB 1.192 33.665 32.500 -0.044 0.000 1.087 62 K HN 0.293 nan 8.250 nan 0.000 0.446 63 K N 2.438 122.796 120.400 -0.070 0.000 2.221 63 K HA 0.541 4.861 4.320 0.000 0.000 0.258 63 K C -1.689 174.882 176.600 -0.048 0.000 0.944 63 K CA -0.690 55.536 56.287 -0.101 0.000 0.823 63 K CB 1.797 34.167 32.500 -0.217 0.000 1.113 63 K HN 0.648 nan 8.250 nan 0.000 0.431 64 A N 3.422 126.244 122.820 0.003 0.000 2.330 64 A HA 0.495 4.815 4.320 0.000 0.000 0.313 64 A C -1.208 176.416 177.584 0.067 0.000 1.124 64 A CA -0.731 51.336 52.037 0.049 0.000 0.774 64 A CB 1.428 20.485 19.000 0.094 0.000 1.198 64 A HN 0.450 nan 8.150 nan 0.000 0.465 65 V N 3.692 123.627 119.914 0.035 0.000 2.311 65 V HA 0.338 4.458 4.120 0.000 0.000 0.275 65 V C -0.269 175.857 176.094 0.053 0.000 1.022 65 V CA -0.396 61.919 62.300 0.025 0.000 0.830 65 V CB 1.069 32.891 31.823 -0.002 0.000 1.012 65 V HN 0.612 nan 8.190 nan 0.000 0.452 66 V N 5.911 125.878 119.914 0.088 0.000 2.370 66 V HA 0.484 4.604 4.120 0.000 0.000 0.283 66 V C 0.270 176.399 176.094 0.058 0.000 1.023 66 V CA -0.706 61.650 62.300 0.094 0.000 0.857 66 V CB 1.613 33.542 31.823 0.176 0.000 0.985 66 V HN 0.825 nan 8.190 nan 0.000 0.443 67 R N 4.670 125.195 120.500 0.041 0.000 2.294 67 R HA 0.634 4.974 4.340 0.000 0.000 0.319 67 R C -0.938 175.381 176.300 0.031 0.000 0.984 67 R CA -0.555 55.563 56.100 0.030 0.000 0.861 67 R CB 0.864 31.179 30.300 0.025 0.000 1.104 67 R HN 0.682 nan 8.270 nan 0.000 0.451 68 L N 2.407 123.646 121.223 0.028 0.000 2.416 68 L HA 0.356 4.696 4.340 0.000 0.000 0.262 68 L C 0.670 177.555 176.870 0.025 0.000 1.093 68 L CA -0.803 54.054 54.840 0.028 0.000 0.801 68 L CB 1.576 43.651 42.059 0.027 0.000 1.191 68 L HN 0.740 nan 8.230 nan 0.000 0.459 69 S N -0.702 115.013 115.700 0.025 0.000 2.593 69 S HA 0.081 4.551 4.470 0.000 0.000 0.269 69 S C 0.729 175.342 174.600 0.022 0.000 1.334 69 S CA -0.618 57.596 58.200 0.022 0.000 1.015 69 S CB 0.927 64.140 63.200 0.021 0.000 0.912 69 S HN 0.672 nan 8.310 nan 0.000 0.541 70 E N 0.422 120.634 120.200 0.020 0.000 2.219 70 E HA -0.223 4.127 4.350 0.000 0.000 0.198 70 E C 1.300 177.911 176.600 0.020 0.000 0.998 70 E CA 1.168 57.580 56.400 0.019 0.000 0.818 70 E CB -0.120 29.590 29.700 0.016 0.000 0.741 70 E HN 0.739 nan 8.360 nan 0.000 0.477 71 D N 0.944 121.355 120.400 0.020 0.000 2.144 71 D HA -0.109 4.531 4.640 0.000 0.000 0.199 71 D C 0.252 176.566 176.300 0.024 0.000 0.984 71 D CA 0.864 54.876 54.000 0.020 0.000 0.834 71 D CB 0.188 41.000 40.800 0.020 0.000 0.955 71 D HN 0.090 nan 8.370 nan 0.000 0.465 72 D N 0.232 120.648 120.400 0.027 0.000 2.332 72 D HA 0.162 4.802 4.640 0.000 0.000 0.252 72 D C -0.454 175.862 176.300 0.028 0.000 1.050 72 D CA -0.252 53.767 54.000 0.031 0.000 0.970 72 D CB 1.537 42.358 40.800 0.036 0.000 1.141 72 D HN 0.025 nan 8.370 nan 0.000 0.485 73 D N -0.057 120.360 120.400 0.028 0.000 2.505 73 D HA 0.307 4.947 4.640 0.000 0.000 0.250 73 D C 0.498 176.808 176.300 0.017 0.000 1.164 73 D CA -0.602 53.412 54.000 0.024 0.000 0.870 73 D CB 1.789 42.604 40.800 0.025 0.000 1.160 73 D HN 0.312 nan 8.370 nan 0.000 0.549 74 A N 4.123 126.947 122.820 0.006 0.000 1.873 74 A HA -0.279 4.041 4.320 0.000 0.000 0.218 74 A C 1.912 179.484 177.584 -0.020 0.000 1.193 74 A CA 1.723 53.750 52.037 -0.017 0.000 0.629 74 A CB -0.525 18.457 19.000 -0.031 0.000 0.826 74 A HN 0.754 nan 8.150 nan 0.000 0.447 75 Q N -0.600 119.193 119.800 -0.012 0.000 2.118 75 Q HA -0.285 4.055 4.340 0.000 0.000 0.211 75 Q C 2.062 178.062 176.000 -0.000 0.000 0.998 75 Q CA 2.165 57.960 55.803 -0.012 0.000 0.872 75 Q CB -0.319 28.419 28.738 0.001 0.000 0.925 75 Q HN 0.817 nan 8.270 nan 0.000 0.414 76 E N -0.196 120.012 120.200 0.013 0.000 2.046 76 E HA -0.125 4.225 4.350 0.000 0.000 0.190 76 E C 2.186 178.810 176.600 0.040 0.000 0.982 76 E CA 1.270 57.686 56.400 0.026 0.000 0.800 76 E CB -0.004 29.715 29.700 0.030 0.000 0.756 76 E HN 0.143 nan 8.360 nan 0.000 0.449 77 V N 1.778 121.718 119.914 0.042 0.000 2.332 77 V HA -0.295 3.825 4.120 0.000 0.000 0.248 77 V C 2.382 178.523 176.094 0.079 0.000 1.055 77 V CA 1.997 64.344 62.300 0.077 0.000 1.038 77 V CB -0.779 31.070 31.823 0.043 0.000 0.651 77 V HN 0.313 nan 8.190 nan 0.000 0.450 78 A N 0.680 123.508 122.820 0.014 0.000 1.968 78 A HA -0.148 4.172 4.320 0.000 0.000 0.217 78 A C 2.504 180.106 177.584 0.029 0.000 1.169 78 A CA 1.766 53.804 52.037 0.002 0.000 0.638 78 A CB -0.667 18.296 19.000 -0.060 0.000 0.812 78 A HN 0.690 nan 8.150 nan 0.000 0.446 79 S N 0.995 116.710 115.700 0.026 0.000 2.442 79 S HA -0.200 4.270 4.470 0.000 0.000 0.236 79 S C 1.746 176.370 174.600 0.041 0.000 1.007 79 S CA 1.090 59.305 58.200 0.025 0.000 0.965 79 S CB -0.525 62.687 63.200 0.019 0.000 0.773 79 S HN 0.757 nan 8.310 nan 0.000 0.504 80 R N 1.611 122.149 120.500 0.064 0.000 2.319 80 R HA 0.339 4.679 4.340 0.000 0.000 0.204 80 R C 0.862 177.207 176.300 0.076 0.000 0.954 80 R CA 0.160 56.301 56.100 0.068 0.000 1.066 80 R CB -0.842 29.504 30.300 0.077 0.000 0.991 80 R HN 0.686 nan 8.270 nan 0.000 0.486 81 I N 0.000 120.621 120.570 0.086 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.354 61.300 0.090 0.000 0.000 81 I CB 0.000 38.094 38.000 0.156 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000