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 1irj_1_G DATA FIRST_RESID 3 DATA SEQUENCE CKMSQLERNI ETIINTFHQY SVKLGHPDTL NQGEFKELVR KDLQNFLKKE DATA SEQUENCE NKNEKVIEHI MEDLDTNADK QLSFEEFIML MARL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 174.996 174.990 0.010 0.000 1.270 3 C CA 0.000 59.024 59.018 0.009 0.000 1.963 3 C CB 0.000 27.746 27.740 0.010 0.000 2.134 4 K N 0.981 121.387 120.400 0.011 0.000 2.372 4 K HA 0.344 4.665 4.320 0.000 0.000 0.200 4 K C 0.325 176.933 176.600 0.013 0.000 1.022 4 K CA -0.009 56.285 56.287 0.011 0.000 1.125 4 K CB -0.302 32.204 32.500 0.010 0.000 0.855 4 K HN 0.654 nan 8.250 nan 0.000 0.524 5 M N 2.267 121.876 119.600 0.015 0.000 2.248 5 M HA -0.088 4.392 4.480 0.000 0.000 0.343 5 M C 0.912 177.224 176.300 0.020 0.000 1.243 5 M CA 0.391 55.703 55.300 0.019 0.000 1.025 5 M CB 0.332 32.945 32.600 0.022 0.000 1.759 5 M HN 0.045 nan 8.290 nan 0.000 0.452 6 S N 2.306 118.019 115.700 0.021 0.000 2.606 6 S HA 0.012 4.482 4.470 0.000 0.000 0.257 6 S C 0.910 175.526 174.600 0.026 0.000 1.327 6 S CA -0.264 57.949 58.200 0.022 0.000 0.984 6 S CB 0.690 63.903 63.200 0.022 0.000 0.941 6 S HN 0.840 nan 8.310 nan 0.000 0.576 7 Q N -0.446 119.370 119.800 0.027 0.000 2.167 7 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 7 Q C 1.883 177.905 176.000 0.037 0.000 0.970 7 Q CA 1.146 56.968 55.803 0.031 0.000 0.855 7 Q CB -0.463 28.292 28.738 0.029 0.000 0.911 7 Q HN 0.637 nan 8.270 nan 0.000 0.438 8 L N 1.241 122.486 121.223 0.036 0.000 2.027 8 L HA -0.108 4.233 4.340 0.000 0.000 0.206 8 L C 1.931 178.830 176.870 0.048 0.000 1.074 8 L CA 2.004 56.869 54.840 0.042 0.000 0.745 8 L CB -0.362 41.719 42.059 0.036 0.000 0.898 8 L HN 0.229 nan 8.230 nan 0.000 0.433 9 E N -0.718 119.507 120.200 0.041 0.000 2.077 9 E HA -0.222 4.128 4.350 0.000 0.000 0.193 9 E C 2.284 178.913 176.600 0.048 0.000 0.989 9 E CA 1.215 57.641 56.400 0.043 0.000 0.800 9 E CB -0.152 29.567 29.700 0.033 0.000 0.746 9 E HN 0.472 nan 8.360 nan 0.000 0.452 10 R N 0.664 121.191 120.500 0.044 0.000 2.073 10 R HA -0.068 4.272 4.340 0.000 0.000 0.234 10 R C 2.109 178.445 176.300 0.060 0.000 1.134 10 R CA 1.168 57.296 56.100 0.046 0.000 0.952 10 R CB -0.238 30.085 30.300 0.039 0.000 0.850 10 R HN 0.216 nan 8.270 nan 0.000 0.433 11 N N 0.632 119.371 118.700 0.065 0.000 2.244 11 N HA -0.097 4.643 4.740 0.000 0.000 0.183 11 N C 1.914 177.488 175.510 0.107 0.000 1.016 11 N CA 0.991 54.089 53.050 0.081 0.000 0.866 11 N CB 0.018 38.550 38.487 0.075 0.000 0.980 11 N HN 0.228 nan 8.380 nan 0.000 0.430 12 I N 1.514 122.145 120.570 0.103 0.000 2.202 12 I HA -0.224 3.947 4.170 0.000 0.000 0.242 12 I C 2.613 178.812 176.117 0.137 0.000 1.091 12 I CA 1.015 62.395 61.300 0.133 0.000 1.368 12 I CB -0.216 37.849 38.000 0.109 0.000 1.058 12 I HN 0.177 nan 8.210 nan 0.000 0.410 13 E N 0.607 120.864 120.200 0.095 0.000 2.085 13 E HA -0.245 4.105 4.350 0.000 0.000 0.194 13 E C 1.995 178.654 176.600 0.099 0.000 0.994 13 E CA 2.079 58.525 56.400 0.077 0.000 0.801 13 E CB 0.040 29.772 29.700 0.054 0.000 0.743 13 E HN 0.410 nan 8.360 nan 0.000 0.453 14 T N 1.251 115.869 114.554 0.106 0.000 2.821 14 T HA -0.054 4.296 4.350 0.000 0.000 0.267 14 T C 1.907 176.710 174.700 0.171 0.000 1.046 14 T CA 1.007 63.177 62.100 0.116 0.000 1.139 14 T CB -0.088 68.838 68.868 0.096 0.000 0.871 14 T HN 0.205 nan 8.240 nan 0.000 0.454 15 I N 0.632 121.330 120.570 0.213 0.000 2.315 15 I HA -0.110 4.060 4.170 0.000 0.000 0.248 15 I C 2.220 178.578 176.117 0.401 0.000 1.117 15 I CA 1.285 62.774 61.300 0.315 0.000 1.404 15 I CB -0.402 37.803 38.000 0.343 0.000 1.071 15 I HN 0.239 nan 8.210 nan 0.000 0.419 16 I N 0.987 121.737 120.570 0.300 0.000 2.226 16 I HA -0.303 3.868 4.170 0.000 0.000 0.245 16 I C 2.175 178.440 176.117 0.247 0.000 1.100 16 I CA 1.311 62.693 61.300 0.138 0.000 1.374 16 I CB -0.485 37.478 38.000 -0.062 0.000 1.057 16 I HN 0.310 nan 8.210 nan 0.000 0.413 17 N N 0.197 119.019 118.700 0.202 0.000 2.188 17 N HA -0.114 4.627 4.740 0.000 0.000 0.184 17 N C 1.837 177.460 175.510 0.190 0.000 1.018 17 N CA 1.534 54.694 53.050 0.183 0.000 0.858 17 N CB -0.491 38.060 38.487 0.107 0.000 0.989 17 N HN 0.302 nan 8.380 nan 0.000 0.426 18 T N 0.852 115.532 114.554 0.211 0.000 2.821 18 T HA -0.067 4.283 4.350 0.000 0.000 0.267 18 T C 1.618 176.464 174.700 0.243 0.000 1.046 18 T CA 0.512 62.743 62.100 0.219 0.000 1.139 18 T CB -0.335 68.679 68.868 0.243 0.000 0.871 18 T HN 0.226 nan 8.240 nan 0.000 0.454 19 F N 1.588 121.584 119.950 0.078 0.000 2.102 19 F HA -0.151 4.376 4.527 0.001 0.000 0.298 19 F C 2.216 177.961 175.800 -0.091 0.000 1.105 19 F CA 1.577 59.514 58.000 -0.106 0.000 1.239 19 F CB -0.440 38.537 39.000 -0.038 0.000 0.991 19 F HN 0.273 nan 8.300 nan 0.000 0.474 20 H N -0.274 118.882 119.070 0.144 0.000 2.457 20 H HA -0.128 4.428 4.556 0.000 0.000 0.294 20 H C 2.192 177.470 175.328 -0.084 0.000 1.064 20 H CA 1.433 57.486 56.048 0.009 0.000 1.330 20 H CB -0.171 29.651 29.762 0.101 0.000 1.395 20 H HN 0.542 nan 8.280 nan 0.000 0.541 21 Q N -0.394 119.414 119.800 0.015 0.000 2.224 21 Q HA -0.166 4.174 4.340 0.000 0.000 0.203 21 Q C 0.956 176.792 176.000 -0.275 0.000 0.970 21 Q CA 1.455 57.176 55.803 -0.137 0.000 0.865 21 Q CB -0.156 28.458 28.738 -0.207 0.000 0.922 21 Q HN 0.558 nan 8.270 nan 0.000 0.445 22 Y N 1.381 121.571 120.300 -0.182 0.000 2.389 22 Y HA 0.011 4.561 4.550 0.000 0.000 0.292 22 Y C 2.875 178.621 175.900 -0.257 0.000 1.117 22 Y CA 0.946 58.917 58.100 -0.214 0.000 1.195 22 Y CB 0.277 38.583 38.460 -0.258 0.000 1.076 22 Y HN 0.316 nan 8.280 nan 0.000 0.548 23 S N -0.954 114.583 115.700 -0.271 0.000 2.447 23 S HA -0.133 4.337 4.470 0.000 0.000 0.233 23 S C 1.895 176.456 174.600 -0.064 0.000 1.006 23 S CA 1.038 59.067 58.200 -0.286 0.000 0.957 23 S CB -0.793 62.043 63.200 -0.607 0.000 0.773 23 S HN 0.239 nan 8.310 nan 0.000 0.507 24 V N 1.257 121.154 119.914 -0.030 0.000 3.306 24 V HA 0.093 4.213 4.120 0.000 0.000 0.264 24 V C 2.054 178.141 176.094 -0.012 0.000 1.149 24 V CA 1.045 63.349 62.300 0.008 0.000 1.143 24 V CB -0.555 31.273 31.823 0.009 0.000 0.767 24 V HN 0.472 nan 8.190 nan 0.000 0.476 25 K N -0.102 120.283 120.400 -0.025 0.000 2.057 25 K HA 0.071 4.392 4.320 0.000 0.000 0.206 25 K C 0.310 176.909 176.600 -0.003 0.000 1.050 25 K CA 0.896 57.171 56.287 -0.020 0.000 0.935 25 K CB 0.047 32.535 32.500 -0.021 0.000 0.715 25 K HN 0.361 nan 8.250 nan 0.000 0.439 26 L N -0.964 120.265 121.223 0.011 0.000 2.371 26 L HA 0.373 4.713 4.340 0.000 0.000 0.262 26 L C 0.829 177.720 176.870 0.034 0.000 1.006 26 L CA -0.800 54.051 54.840 0.019 0.000 0.818 26 L CB 1.794 43.867 42.059 0.025 0.000 1.354 26 L HN 0.347 nan 8.230 nan 0.000 0.415 27 G N 0.503 109.323 108.800 0.033 0.000 2.652 27 G HA2 -0.327 3.634 3.960 0.000 0.000 0.318 27 G HA3 -0.327 3.634 3.960 0.000 0.000 0.318 27 G C 0.099 175.039 174.900 0.067 0.000 1.295 27 G CA 0.212 45.342 45.100 0.050 0.000 0.999 27 G HN 0.843 nan 8.290 nan 0.000 0.548 28 H N 3.293 122.380 119.070 0.027 0.000 3.004 28 H HA 0.223 4.779 4.556 0.000 0.000 0.316 28 H C -0.998 174.356 175.328 0.042 0.000 1.014 28 H CA -0.750 55.321 56.048 0.039 0.000 1.454 28 H CB 1.076 30.869 29.762 0.051 0.000 1.472 28 H HN 0.082 nan 8.280 nan 0.000 0.571 29 P HA -0.078 nan 4.420 nan 0.000 0.222 29 P C 0.453 177.948 177.300 0.324 0.000 1.147 29 P CA 1.092 64.305 63.100 0.187 0.000 0.790 29 P CB 0.491 32.230 31.700 0.065 0.000 0.780 30 D N -1.592 119.137 120.400 0.549 0.000 2.369 30 D HA 0.050 4.691 4.640 0.000 0.000 0.211 30 D C 0.821 177.329 176.300 0.346 0.000 1.077 30 D CA 0.688 54.950 54.000 0.436 0.000 0.842 30 D CB 0.371 41.403 40.800 0.387 0.000 0.947 30 D HN 0.275 nan 8.370 nan 0.000 0.509 31 T N -2.088 112.580 114.554 0.189 0.000 2.907 31 T HA 0.646 4.996 4.350 0.000 0.000 0.290 31 T C -0.364 174.347 174.700 0.018 0.000 1.066 31 T CA -0.860 61.342 62.100 0.170 0.000 1.012 31 T CB 1.933 70.824 68.868 0.037 0.000 1.184 31 T HN -0.157 nan 8.240 nan 0.000 0.522 32 L N 3.209 124.445 121.223 0.021 0.000 2.280 32 L HA 0.463 4.803 4.340 0.000 0.000 0.287 32 L C 0.230 177.121 176.870 0.036 0.000 1.023 32 L CA -1.062 53.755 54.840 -0.039 0.000 0.819 32 L CB 0.952 42.991 42.059 -0.034 0.000 1.212 32 L HN 0.808 nan 8.230 nan 0.000 0.420 33 N N 1.768 120.494 118.700 0.044 0.000 2.405 33 N HA 0.047 4.787 4.740 0.000 0.000 0.269 33 N C 0.587 176.149 175.510 0.086 0.000 1.249 33 N CA -0.615 52.468 53.050 0.054 0.000 0.974 33 N CB 0.471 38.989 38.487 0.051 0.000 1.204 33 N HN 0.569 nan 8.380 nan 0.000 0.565 34 Q N -0.732 119.118 119.800 0.083 0.000 2.112 34 Q HA -0.144 4.197 4.340 0.000 0.000 0.206 34 Q C 1.707 177.786 176.000 0.132 0.000 0.987 34 Q CA 2.302 58.181 55.803 0.126 0.000 0.858 34 Q CB -0.846 27.944 28.738 0.086 0.000 0.905 34 Q HN 0.850 nan 8.270 nan 0.000 0.420 35 G N 0.152 109.000 108.800 0.080 0.000 2.418 35 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 35 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 35 G C 1.027 175.961 174.900 0.056 0.000 1.158 35 G CA 0.938 46.073 45.100 0.057 0.000 0.771 35 G HN 0.474 nan 8.290 nan 0.000 0.545 36 E N -0.487 119.754 120.200 0.068 0.000 2.072 36 E HA -0.073 4.278 4.350 0.000 0.000 0.191 36 E C 2.071 178.676 176.600 0.009 0.000 0.985 36 E CA 0.711 57.148 56.400 0.061 0.000 0.801 36 E CB -0.227 29.498 29.700 0.042 0.000 0.750 36 E HN 0.432 nan 8.360 nan 0.000 0.452 37 F N 2.181 122.078 119.950 -0.089 0.000 2.134 37 F HA -0.143 4.384 4.527 0.000 0.000 0.299 37 F C 1.864 177.606 175.800 -0.096 0.000 1.097 37 F CA 1.468 59.409 58.000 -0.098 0.000 1.264 37 F CB 0.051 39.048 39.000 -0.004 0.000 1.001 37 F HN -0.218 nan 8.300 nan 0.000 0.479 38 K N -0.194 120.128 120.400 -0.129 0.000 2.097 38 K HA -0.237 4.084 4.320 0.000 0.000 0.206 38 K C 2.038 178.497 176.600 -0.235 0.000 1.049 38 K CA 1.675 57.836 56.287 -0.211 0.000 0.933 38 K CB -0.277 32.192 32.500 -0.051 0.000 0.717 38 K HN 0.230 nan 8.250 nan 0.000 0.442 39 E N 1.474 121.576 120.200 -0.162 0.000 2.072 39 E HA -0.156 4.194 4.350 0.000 0.000 0.191 39 E C 1.848 178.279 176.600 -0.282 0.000 0.985 39 E CA 0.836 57.172 56.400 -0.106 0.000 0.801 39 E CB -0.183 29.552 29.700 0.059 0.000 0.750 39 E HN 0.246 nan 8.360 nan 0.000 0.452 40 L N -0.399 120.417 121.223 -0.678 0.000 2.042 40 L HA -0.155 4.186 4.340 0.000 0.000 0.210 40 L C 2.158 178.704 176.870 -0.541 0.000 1.076 40 L CA 1.281 55.454 54.840 -1.111 0.000 0.749 40 L CB -0.214 41.091 42.059 -1.256 0.000 0.893 40 L HN 0.102 nan 8.230 nan 0.000 0.432 41 V N 0.130 119.730 119.914 -0.522 0.000 2.358 41 V HA -0.264 3.856 4.120 0.000 0.000 0.246 41 V C 2.731 178.687 176.094 -0.231 0.000 1.047 41 V CA 2.154 64.220 62.300 -0.391 0.000 1.035 41 V CB -0.713 30.787 31.823 -0.539 0.000 0.658 41 V HN 0.516 nan 8.190 nan 0.000 0.452 42 R N 0.175 120.551 120.500 -0.206 0.000 2.075 42 R HA -0.139 4.201 4.340 0.000 0.000 0.232 42 R C 2.313 178.565 176.300 -0.080 0.000 1.126 42 R CA 1.549 57.579 56.100 -0.116 0.000 0.963 42 R CB -0.061 30.187 30.300 -0.087 0.000 0.858 42 R HN 0.462 nan 8.270 nan 0.000 0.435 43 K N -0.596 119.760 120.400 -0.074 0.000 2.137 43 K HA -0.015 4.305 4.320 0.000 0.000 0.202 43 K C 0.782 177.366 176.600 -0.026 0.000 1.052 43 K CA 1.117 57.395 56.287 -0.015 0.000 0.961 43 K CB 0.308 32.856 32.500 0.080 0.000 0.741 43 K HN 0.180 nan 8.250 nan 0.000 0.452 44 D N -0.227 120.132 120.400 -0.068 0.000 2.433 44 D HA 0.120 4.760 4.640 0.000 0.000 0.211 44 D C 0.437 176.664 176.300 -0.121 0.000 1.114 44 D CA 0.295 54.255 54.000 -0.067 0.000 0.837 44 D CB 0.887 41.676 40.800 -0.019 0.000 0.984 44 D HN 0.057 nan 8.370 nan 0.000 0.505 45 L N 1.096 122.245 121.223 -0.123 0.000 3.255 45 L HA 0.171 4.511 4.340 0.000 0.000 0.293 45 L C 1.411 178.239 176.870 -0.071 0.000 1.302 45 L CA -0.077 54.691 54.840 -0.119 0.000 0.977 45 L CB 0.907 42.930 42.059 -0.060 0.000 1.390 45 L HN -0.325 nan 8.230 nan 0.000 0.588 46 Q N 0.439 120.193 119.800 -0.076 0.000 2.364 46 Q HA -0.110 4.230 4.340 0.000 0.000 0.209 46 Q C 1.570 177.566 176.000 -0.007 0.000 0.977 46 Q CA 1.083 56.862 55.803 -0.039 0.000 0.885 46 Q CB 0.143 28.858 28.738 -0.038 0.000 0.941 46 Q HN 0.557 nan 8.270 nan 0.000 0.464 47 N N -0.185 118.508 118.700 -0.012 0.000 2.414 47 N HA 0.013 4.753 4.740 0.000 0.000 0.189 47 N C 1.656 177.306 175.510 0.234 0.000 1.039 47 N CA 0.415 53.509 53.050 0.074 0.000 0.889 47 N CB -0.341 38.167 38.487 0.035 0.000 1.085 47 N HN 0.164 nan 8.380 nan 0.000 0.442 48 F N 0.833 120.779 119.950 -0.006 0.000 2.202 48 F HA -0.043 4.484 4.527 0.000 0.000 0.301 48 F C 1.021 176.814 175.800 -0.010 0.000 1.082 48 F CA 0.511 58.506 58.000 -0.008 0.000 1.313 48 F CB 0.297 39.292 39.000 -0.008 0.000 1.024 48 F HN 0.003 nan 8.300 nan 0.000 0.495 49 L N -0.019 121.310 121.223 0.176 0.000 3.186 49 L HA 0.149 4.489 4.340 0.000 0.000 0.292 49 L C 1.307 178.205 176.870 0.047 0.000 1.303 49 L CA -0.169 54.723 54.840 0.087 0.000 0.940 49 L CB 0.458 42.551 42.059 0.058 0.000 1.358 49 L HN -0.042 nan 8.230 nan 0.000 0.581 50 K N 1.291 121.723 120.400 0.053 0.000 2.009 50 K HA -0.230 4.091 4.320 0.000 0.000 0.210 50 K C 2.052 178.664 176.600 0.019 0.000 1.049 50 K CA 1.742 58.047 56.287 0.030 0.000 0.929 50 K CB 0.218 32.739 32.500 0.035 0.000 0.714 50 K HN 0.262 nan 8.250 nan 0.000 0.440 51 K N 0.451 120.865 120.400 0.024 0.000 2.026 51 K HA -0.189 4.131 4.320 0.000 0.000 0.208 51 K C 1.845 178.455 176.600 0.016 0.000 1.048 51 K CA 1.954 58.252 56.287 0.018 0.000 0.929 51 K CB 0.004 32.516 32.500 0.020 0.000 0.713 51 K HN 0.085 nan 8.250 nan 0.000 0.439 52 E N 0.945 121.158 120.200 0.021 0.000 2.130 52 E HA -0.168 4.182 4.350 0.000 0.000 0.196 52 E C 1.706 178.307 176.600 0.002 0.000 0.998 52 E CA 1.113 57.525 56.400 0.020 0.000 0.806 52 E CB -0.245 29.474 29.700 0.033 0.000 0.738 52 E HN 0.310 nan 8.360 nan 0.000 0.459 53 N N 0.460 119.156 118.700 -0.006 0.000 2.443 53 N HA -0.124 4.617 4.740 0.000 0.000 0.184 53 N C 0.990 176.489 175.510 -0.018 0.000 1.037 53 N CA 0.726 53.762 53.050 -0.024 0.000 0.896 53 N CB 0.074 38.544 38.487 -0.030 0.000 0.959 53 N HN 0.235 nan 8.380 nan 0.000 0.442 54 K N -0.156 120.239 120.400 -0.008 0.000 2.366 54 K HA 0.014 4.335 4.320 0.000 0.000 0.198 54 K C 0.307 176.902 176.600 -0.008 0.000 1.044 54 K CA 0.271 56.555 56.287 -0.006 0.000 0.973 54 K CB 0.198 32.698 32.500 0.000 0.000 0.767 54 K HN -0.011 nan 8.250 nan 0.000 0.475 55 N N 1.290 119.983 118.700 -0.011 0.000 2.531 55 N HA 0.006 4.746 4.740 0.000 0.000 0.268 55 N C 0.005 175.493 175.510 -0.036 0.000 1.023 55 N CA -0.043 52.997 53.050 -0.017 0.000 0.896 55 N CB 1.494 39.977 38.487 -0.007 0.000 1.233 55 N HN 0.018 nan 8.380 nan 0.000 0.512 56 E N 2.729 122.905 120.200 -0.039 0.000 2.130 56 E HA -0.237 4.113 4.350 0.000 0.000 0.196 56 E C 1.210 177.758 176.600 -0.088 0.000 0.998 56 E CA 1.255 57.626 56.400 -0.048 0.000 0.806 56 E CB 0.311 29.990 29.700 -0.036 0.000 0.738 56 E HN 0.538 nan 8.360 nan 0.000 0.459 57 K N -0.001 120.326 120.400 -0.123 0.000 2.097 57 K HA -0.138 4.183 4.320 0.000 0.000 0.206 57 K C 1.962 178.264 176.600 -0.497 0.000 1.049 57 K CA 1.288 57.417 56.287 -0.264 0.000 0.933 57 K CB 0.095 32.483 32.500 -0.186 0.000 0.717 57 K HN 0.041 nan 8.250 nan 0.000 0.442 58 V N 1.680 121.452 119.914 -0.236 0.000 2.427 58 V HA -0.244 3.876 4.120 0.000 0.000 0.248 58 V C 2.237 178.308 176.094 -0.038 0.000 1.051 58 V CA 1.212 63.453 62.300 -0.098 0.000 1.048 58 V CB -0.371 31.473 31.823 0.035 0.000 0.666 58 V HN 0.328 nan 8.190 nan 0.000 0.456 59 I N 0.230 120.784 120.570 -0.025 0.000 2.286 59 I HA -0.188 3.983 4.170 0.000 0.000 0.248 59 I C 2.446 178.640 176.117 0.129 0.000 1.115 59 I CA 1.411 62.754 61.300 0.071 0.000 1.392 59 I CB -1.320 36.693 38.000 0.022 0.000 1.065 59 I HN 0.460 nan 8.210 nan 0.000 0.418 60 E N -0.179 120.014 120.200 -0.010 0.000 2.106 60 E HA -0.213 4.137 4.350 0.000 0.000 0.192 60 E C 2.141 178.778 176.600 0.062 0.000 0.984 60 E CA 0.901 57.306 56.400 0.009 0.000 0.806 60 E CB -0.126 29.528 29.700 -0.077 0.000 0.750 60 E HN 0.545 nan 8.360 nan 0.000 0.458 61 H N 0.456 119.564 119.070 0.064 0.000 2.387 61 H HA -0.077 4.479 4.556 0.001 0.000 0.299 61 H C 2.194 177.545 175.328 0.039 0.000 1.090 61 H CA 0.958 57.029 56.048 0.039 0.000 1.332 61 H CB -0.300 29.482 29.762 0.033 0.000 1.386 61 H HN 0.210 nan 8.280 nan 0.000 0.516 62 I N 0.162 120.854 120.570 0.204 0.000 2.226 62 I HA -0.286 3.885 4.170 0.000 0.000 0.245 62 I C 2.599 178.732 176.117 0.027 0.000 1.100 62 I CA 1.242 62.637 61.300 0.157 0.000 1.374 62 I CB -0.240 37.926 38.000 0.277 0.000 1.057 62 I HN 0.163 nan 8.210 nan 0.000 0.413 63 M N 1.349 120.954 119.600 0.009 0.000 2.080 63 M HA -0.229 4.251 4.480 0.000 0.000 0.260 63 M C 2.066 178.280 176.300 -0.143 0.000 1.068 63 M CA 1.962 57.106 55.300 -0.260 0.000 1.109 63 M CB -0.405 32.147 32.600 -0.079 0.000 1.342 63 M HN 0.097 nan 8.290 nan 0.000 0.405 64 E N -0.506 119.678 120.200 -0.025 0.000 2.106 64 E HA -0.216 4.134 4.350 0.000 0.000 0.192 64 E C 1.709 178.293 176.600 -0.026 0.000 0.984 64 E CA 1.278 57.672 56.400 -0.010 0.000 0.806 64 E CB -0.356 29.369 29.700 0.041 0.000 0.750 64 E HN 0.620 nan 8.360 nan 0.000 0.458 65 D N 0.993 121.383 120.400 -0.017 0.000 2.117 65 D HA -0.119 4.521 4.640 0.000 0.000 0.197 65 D C 1.876 178.141 176.300 -0.059 0.000 0.987 65 D CA 0.876 54.860 54.000 -0.028 0.000 0.829 65 D CB 0.003 40.798 40.800 -0.008 0.000 0.961 65 D HN 0.115 nan 8.370 nan 0.000 0.460 66 L N -0.219 120.946 121.223 -0.098 0.000 2.240 66 L HA -0.019 4.322 4.340 0.000 0.000 0.211 66 L C 0.803 177.610 176.870 -0.105 0.000 1.106 66 L CA 0.350 55.116 54.840 -0.124 0.000 0.793 66 L CB -0.216 41.723 42.059 -0.201 0.000 0.927 66 L HN -0.048 nan 8.230 nan 0.000 0.446 67 D N 0.464 120.805 120.400 -0.098 0.000 2.600 67 D HA -0.032 4.608 4.640 0.000 0.000 0.226 67 D C 1.538 177.811 176.300 -0.046 0.000 1.119 67 D CA 0.152 54.111 54.000 -0.068 0.000 1.051 67 D CB 0.455 41.218 40.800 -0.062 0.000 1.106 67 D HN 0.173 nan 8.370 nan 0.000 0.491 68 T N -0.246 114.281 114.554 -0.045 0.000 2.881 68 T HA -0.238 4.113 4.350 0.000 0.000 0.270 68 T C 1.265 175.950 174.700 -0.025 0.000 1.068 68 T CA 1.016 63.095 62.100 -0.036 0.000 1.131 68 T CB -0.230 68.615 68.868 -0.039 0.000 0.871 68 T HN 0.339 nan 8.240 nan 0.000 0.479 69 N N 1.455 120.142 118.700 -0.022 0.000 2.268 69 N HA 0.396 5.136 4.740 0.000 0.000 0.204 69 N C 0.911 176.414 175.510 -0.011 0.000 1.124 69 N CA 0.264 53.305 53.050 -0.014 0.000 0.838 69 N CB -0.284 38.197 38.487 -0.011 0.000 0.994 69 N HN 0.597 nan 8.380 nan 0.000 0.489 70 A N 1.105 123.916 122.820 -0.014 0.000 2.748 70 A HA -0.224 4.097 4.320 0.000 0.000 0.297 70 A C 0.553 178.135 177.584 -0.004 0.000 1.508 70 A CA 1.279 53.311 52.037 -0.010 0.000 0.799 70 A CB -2.147 16.849 19.000 -0.006 0.000 1.011 70 A HN 0.700 nan 8.150 nan 0.000 0.500 71 D N -0.948 119.450 120.400 -0.004 0.000 2.427 71 D HA 0.236 4.876 4.640 0.000 0.000 0.224 71 D C 0.564 176.867 176.300 0.006 0.000 1.157 71 D CA 0.212 54.214 54.000 0.003 0.000 0.828 71 D CB -0.351 40.450 40.800 0.003 0.000 0.974 71 D HN 0.644 nan 8.370 nan 0.000 0.498 72 K N -0.524 119.876 120.400 0.001 0.000 3.088 72 K HA -0.247 4.073 4.320 0.000 0.000 0.273 72 K C -0.469 176.135 176.600 0.007 0.000 1.111 72 K CA 0.847 57.136 56.287 0.004 0.000 0.803 72 K CB -1.610 30.898 32.500 0.014 0.000 1.226 72 K HN 0.491 nan 8.250 nan 0.000 0.485 73 Q N 0.029 119.829 119.800 0.001 0.000 2.421 73 Q HA 0.624 4.964 4.340 0.000 0.000 0.280 73 Q C -0.779 175.227 176.000 0.010 0.000 1.085 73 Q CA -0.991 54.819 55.803 0.012 0.000 0.807 73 Q CB 2.184 30.928 28.738 0.010 0.000 1.405 73 Q HN 0.071 nan 8.270 nan 0.000 0.419 74 L N 1.922 123.174 121.223 0.047 0.000 2.305 74 L HA 0.436 4.776 4.340 0.000 0.000 0.284 74 L C 0.134 177.130 176.870 0.210 0.000 1.013 74 L CA -0.624 54.268 54.840 0.086 0.000 0.819 74 L CB 1.647 43.758 42.059 0.086 0.000 1.227 74 L HN 0.762 nan 8.230 nan 0.000 0.417 75 S N 1.652 117.430 115.700 0.129 0.000 2.634 75 S HA 0.178 4.648 4.470 0.000 0.000 0.261 75 S C 0.881 175.496 174.600 0.026 0.000 1.271 75 S CA -0.467 57.810 58.200 0.130 0.000 0.985 75 S CB 0.833 64.057 63.200 0.041 0.000 0.968 75 S HN 0.526 nan 8.310 nan 0.000 0.568 76 F N 1.167 120.831 119.950 -0.477 0.000 2.126 76 F HA -0.044 4.483 4.527 0.000 0.000 0.299 76 F C 2.288 177.914 175.800 -0.289 0.000 1.096 76 F CA 1.983 59.437 58.000 -0.910 0.000 1.255 76 F CB -0.640 37.811 39.000 -0.916 0.000 0.997 76 F HN 0.818 nan 8.300 nan 0.000 0.479 77 E N -0.145 119.954 120.200 -0.168 0.000 2.110 77 E HA -0.223 4.127 4.350 0.000 0.000 0.193 77 E C 2.105 178.597 176.600 -0.181 0.000 0.988 77 E CA 1.603 57.895 56.400 -0.179 0.000 0.804 77 E CB -0.169 29.502 29.700 -0.049 0.000 0.745 77 E HN 0.589 nan 8.360 nan 0.000 0.458 78 E N -0.095 120.041 120.200 -0.106 0.000 2.072 78 E HA -0.152 4.198 4.350 0.000 0.000 0.190 78 E C 1.810 178.353 176.600 -0.095 0.000 0.982 78 E CA 0.565 56.915 56.400 -0.083 0.000 0.803 78 E CB -0.127 29.551 29.700 -0.037 0.000 0.755 78 E HN 0.182 nan 8.360 nan 0.000 0.453 79 F N 2.551 122.388 119.950 -0.188 0.000 2.069 79 F HA -0.194 4.333 4.527 0.000 0.000 0.298 79 F C 2.187 177.882 175.800 -0.175 0.000 1.113 79 F CA 1.616 59.544 58.000 -0.120 0.000 1.214 79 F CB -0.372 38.645 39.000 0.028 0.000 0.978 79 F HN -0.037 nan 8.300 nan 0.000 0.474 80 I N -1.768 118.479 120.570 -0.537 0.000 2.530 80 I HA -0.283 3.887 4.170 0.000 0.000 0.257 80 I C 1.861 177.733 176.117 -0.407 0.000 1.179 80 I CA 1.118 62.074 61.300 -0.574 0.000 1.440 80 I CB -0.770 36.898 38.000 -0.553 0.000 1.087 80 I HN 0.159 nan 8.210 nan 0.000 0.440 81 M N 0.987 120.398 119.600 -0.316 0.000 2.446 81 M HA -0.085 4.395 4.480 0.000 0.000 0.263 81 M C 2.158 178.330 176.300 -0.215 0.000 1.066 81 M CA 1.201 56.372 55.300 -0.215 0.000 1.087 81 M CB -1.193 31.312 32.600 -0.158 0.000 1.406 81 M HN 0.449 nan 8.290 nan 0.000 0.459 82 L N 0.499 121.538 121.223 -0.307 0.000 2.131 82 L HA -0.140 4.200 4.340 0.000 0.000 0.210 82 L C 2.105 178.871 176.870 -0.173 0.000 1.092 82 L CA 1.654 56.358 54.840 -0.226 0.000 0.759 82 L CB -0.462 41.427 42.059 -0.285 0.000 0.903 82 L HN 0.241 nan 8.230 nan 0.000 0.435 83 M N -0.972 118.504 119.600 -0.207 0.000 2.159 83 M HA -0.166 4.314 4.480 0.000 0.000 0.263 83 M C 2.199 178.435 176.300 -0.106 0.000 1.063 83 M CA 1.733 56.959 55.300 -0.123 0.000 1.110 83 M CB -0.604 31.931 32.600 -0.108 0.000 1.374 83 M HN 0.446 nan 8.290 nan 0.000 0.411 84 A N -0.019 122.734 122.820 -0.113 0.000 2.119 84 A HA -0.063 4.257 4.320 0.000 0.000 0.217 84 A C 1.973 179.507 177.584 -0.084 0.000 1.153 84 A CA 0.985 52.967 52.037 -0.091 0.000 0.692 84 A CB -0.322 18.625 19.000 -0.088 0.000 0.799 84 A HN 0.322 nan 8.150 nan 0.000 0.458 85 R N -0.277 120.171 120.500 -0.086 0.000 2.275 85 R HA 0.242 4.582 4.340 0.000 0.000 0.199 85 R C 0.608 176.866 176.300 -0.070 0.000 0.989 85 R CA -0.002 56.057 56.100 -0.067 0.000 1.016 85 R CB -0.948 29.320 30.300 -0.054 0.000 0.918 85 R HN 0.483 nan 8.270 nan 0.000 0.473 86 L N 0.000 121.167 121.223 -0.094 0.000 2.949 86 L HA 0.000 4.340 4.340 0.000 0.000 0.249 86 L CA 0.000 54.762 54.840 -0.131 0.000 0.813 86 L CB 0.000 41.930 42.059 -0.214 0.000 0.961 86 L HN 0.000 nan 8.230 nan 0.000 0.502