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 3oa6_1_B DATA FIRST_RESID 9 DATA SEQUENCE FKFHSGEKVL CFEPDPTKAR VLYDAKIVDV IVGKDEKGRK IPEYLIHFNG DATA SEQUENCE WNRSWDRWAA EDHVLRDTDE NRRLQRKLAR KAVA 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 9 F HA 0.000 nan 4.527 nan 0.000 0.279 9 F C 0.000 175.867 175.800 0.111 0.000 0.967 9 F CA 0.000 58.088 58.000 0.147 0.000 1.383 9 F CB 0.000 nan 39.000 nan 0.000 1.145 10 K N -0.116 120.321 120.400 0.061 0.000 2.148 10 K HA 0.175 4.605 4.320 0.183 0.000 0.204 10 K C -0.213 176.087 176.600 -0.500 0.000 1.050 10 K CA 1.754 57.865 56.287 -0.292 0.000 0.942 10 K CB -0.260 31.932 32.500 -0.513 0.000 0.724 10 K HN 0.413 nan 8.250 nan 0.000 0.446 11 F N 0.270 120.295 119.950 0.125 0.000 2.579 11 F HA 0.325 4.965 4.527 0.189 0.000 0.324 11 F C 0.337 176.278 175.800 0.234 0.000 1.058 11 F CA -1.209 56.823 58.000 0.053 0.000 0.944 11 F CB 1.347 40.147 39.000 -0.333 0.000 1.245 11 F HN 0.034 nan 8.300 nan 0.000 0.477 12 H N -1.657 117.563 119.070 0.249 0.000 2.797 12 H HA 0.510 5.177 4.556 0.185 0.000 0.372 12 H C -0.968 174.449 175.328 0.147 0.000 1.168 12 H CA -1.244 54.918 56.048 0.190 0.000 1.163 12 H CB 1.059 30.892 29.762 0.118 0.000 1.778 12 H HN 0.447 nan 8.280 nan 0.000 0.551 13 S N -0.157 115.586 115.700 0.072 0.000 2.552 13 S HA 0.305 4.885 4.470 0.183 0.000 0.289 13 S C 1.349 175.840 174.600 -0.181 0.000 1.304 13 S CA 1.333 59.515 58.200 -0.030 0.000 1.063 13 S CB -0.017 63.212 63.200 0.050 0.000 0.848 13 S HN 1.044 nan 8.310 nan 0.000 0.499 14 G N 2.591 111.279 108.800 -0.186 0.000 2.284 14 G HA2 -0.237 3.833 3.960 0.183 0.000 0.230 14 G HA3 -0.237 3.833 3.960 0.183 0.000 0.230 14 G C 0.004 174.756 174.900 -0.247 0.000 1.021 14 G CA 0.139 45.138 45.100 -0.169 0.000 0.619 14 G HN 0.693 nan 8.290 nan 0.000 0.510 15 E N 1.538 121.445 120.200 -0.489 0.000 2.415 15 E HA 0.293 4.753 4.350 0.183 0.000 0.263 15 E C 0.630 177.120 176.600 -0.182 0.000 0.995 15 E CA -0.095 56.080 56.400 -0.375 0.000 0.915 15 E CB 0.292 29.742 29.700 -0.415 0.000 0.951 15 E HN 0.450 nan 8.360 nan 0.000 0.449 16 K N 3.958 124.301 120.400 -0.095 0.000 2.276 16 K HA 0.264 4.694 4.320 0.183 0.000 0.283 16 K C -0.663 175.893 176.600 -0.074 0.000 1.044 16 K CA -0.520 55.725 56.287 -0.070 0.000 0.944 16 K CB 0.725 33.208 32.500 -0.028 0.000 1.012 16 K HN 0.333 nan 8.250 nan 0.000 0.472 17 V N 0.966 120.810 119.914 -0.117 0.000 3.202 17 V HA 0.548 4.777 4.120 0.183 0.000 0.306 17 V C -1.092 174.923 176.094 -0.132 0.000 1.283 17 V CA -1.325 60.880 62.300 -0.158 0.000 1.065 17 V CB 1.409 33.018 31.823 -0.357 0.000 1.079 17 V HN 0.716 nan 8.190 nan 0.000 0.448 18 L N 1.326 122.461 121.223 -0.147 0.000 2.322 18 L HA 0.798 5.248 4.340 0.183 0.000 0.279 18 L C -0.436 176.327 176.870 -0.178 0.000 1.036 18 L CA -0.295 54.461 54.840 -0.139 0.000 0.807 18 L CB 1.609 43.570 42.059 -0.163 0.000 1.226 18 L HN 0.936 nan 8.230 nan 0.000 0.433 19 C N 2.832 122.075 119.300 -0.094 0.000 2.609 19 C HA 0.555 5.125 4.460 0.183 0.000 0.313 19 C C -0.130 174.894 174.990 0.057 0.000 1.175 19 C CA -0.887 58.129 59.018 -0.004 0.000 1.434 19 C CB 0.699 28.492 27.740 0.088 0.000 2.005 19 C HN 0.585 nan 8.230 nan 0.000 0.471 20 F N 3.044 123.066 119.950 0.120 0.000 2.553 20 F HA 0.270 4.900 4.527 0.172 0.000 0.356 20 F C 0.995 176.901 175.800 0.176 0.000 1.142 20 F CA 0.661 58.697 58.000 0.060 0.000 1.322 20 F CB 0.516 39.428 39.000 -0.145 0.000 1.126 20 F HN 0.695 nan 8.300 nan 0.000 0.599 21 E N 4.925 125.327 120.200 0.336 0.000 2.765 21 E HA -0.099 4.361 4.350 0.183 0.000 0.256 21 E C -1.960 174.766 176.600 0.210 0.000 0.935 21 E CA -0.635 55.903 56.400 0.230 0.000 0.954 21 E CB 0.495 30.300 29.700 0.175 0.000 0.908 21 E HN 0.187 nan 8.360 nan 0.000 0.500 22 P HA 0.089 nan 4.420 nan 0.000 0.245 22 P C -0.551 176.844 177.300 0.158 0.000 1.203 22 P CA 0.183 63.425 63.100 0.238 0.000 0.792 22 P CB 0.361 32.204 31.700 0.237 0.000 0.997 23 D N 1.331 121.779 120.400 0.080 0.000 2.428 23 D HA 0.109 4.859 4.640 0.183 0.000 0.221 23 D C -1.236 175.096 176.300 0.053 0.000 1.123 23 D CA -2.486 51.547 54.000 0.055 0.000 0.869 23 D CB 1.020 41.831 40.800 0.018 0.000 1.032 23 D HN -0.023 nan 8.370 nan 0.000 0.506 24 P HA -0.198 nan 4.420 nan 0.000 0.218 24 P C 1.071 178.387 177.300 0.027 0.000 1.146 24 P CA 1.327 64.454 63.100 0.046 0.000 0.820 24 P CB -0.090 31.639 31.700 0.047 0.000 0.778 25 T N -5.088 109.481 114.554 0.024 0.000 3.100 25 T HA 0.089 4.548 4.350 0.183 0.000 0.253 25 T C 0.866 175.573 174.700 0.012 0.000 1.118 25 T CA 0.100 62.210 62.100 0.016 0.000 1.058 25 T CB -0.129 68.748 68.868 0.016 0.000 0.953 25 T HN -0.081 nan 8.240 nan 0.000 0.515 26 K N 1.472 121.880 120.400 0.014 0.000 2.139 26 K HA 0.748 5.178 4.320 0.183 0.000 0.243 26 K C 0.083 176.689 176.600 0.011 0.000 0.983 26 K CA -0.866 55.426 56.287 0.009 0.000 0.890 26 K CB 1.156 33.656 32.500 0.000 0.000 1.090 26 K HN 0.237 nan 8.250 nan 0.000 0.445 27 A N 1.500 124.323 122.820 0.006 0.000 2.567 27 A HA -0.037 4.393 4.320 0.183 0.000 0.240 27 A C 0.395 177.986 177.584 0.012 0.000 1.053 27 A CA 0.235 52.273 52.037 0.002 0.000 0.755 27 A CB -0.298 18.696 19.000 -0.010 0.000 0.978 27 A HN 0.600 nan 8.150 nan 0.000 0.507 28 R N 2.017 122.529 120.500 0.020 0.000 2.357 28 R HA 0.336 4.786 4.340 0.183 0.000 0.330 28 R C -0.245 176.086 176.300 0.051 0.000 1.102 28 R CA 0.355 56.492 56.100 0.062 0.000 0.974 28 R CB -0.400 29.928 30.300 0.047 0.000 1.002 28 R HN 0.745 nan 8.270 nan 0.000 0.463 29 V N 1.541 121.461 119.914 0.009 0.000 3.160 29 V HA 0.574 4.803 4.120 0.183 0.000 0.310 29 V C -0.753 175.162 176.094 -0.298 0.000 1.181 29 V CA -1.299 60.898 62.300 -0.171 0.000 1.047 29 V CB 2.134 33.752 31.823 -0.342 0.000 1.068 29 V HN 0.484 nan 8.190 nan 0.000 0.441 30 L N 1.724 122.678 121.223 -0.448 0.000 2.305 30 L HA 0.594 5.044 4.340 0.183 0.000 0.284 30 L C -1.348 175.245 176.870 -0.461 0.000 1.013 30 L CA -0.388 54.168 54.840 -0.473 0.000 0.819 30 L CB 1.524 43.308 42.059 -0.458 0.000 1.227 30 L HN 0.681 nan 8.230 nan 0.000 0.417 31 Y N 0.905 121.155 120.300 -0.084 0.000 2.361 31 Y HA 0.234 4.897 4.550 0.188 0.000 0.332 31 Y C 0.195 176.119 175.900 0.040 0.000 1.101 31 Y CA -0.868 57.245 58.100 0.022 0.000 1.137 31 Y CB 1.085 39.613 38.460 0.113 0.000 1.207 31 Y HN 0.502 nan 8.280 nan 0.000 0.463 32 D N 1.891 122.417 120.400 0.210 0.000 2.458 32 D HA 0.439 5.188 4.640 0.183 0.000 0.243 32 D C -0.450 175.937 176.300 0.146 0.000 1.146 32 D CA 0.812 54.884 54.000 0.120 0.000 0.877 32 D CB 0.609 41.467 40.800 0.097 0.000 1.176 32 D HN 0.699 nan 8.370 nan 0.000 0.461 33 A N 2.275 125.114 122.820 0.032 0.000 2.568 33 A HA 0.717 5.147 4.320 0.183 0.000 0.291 33 A C -1.228 176.301 177.584 -0.092 0.000 1.159 33 A CA -0.826 51.175 52.037 -0.061 0.000 0.679 33 A CB 1.790 20.659 19.000 -0.218 0.000 1.285 33 A HN 0.382 nan 8.150 nan 0.000 0.428 34 K N 1.019 121.349 120.400 -0.118 0.000 2.468 34 K HA 0.479 4.909 4.320 0.183 0.000 0.252 34 K C -1.340 175.164 176.600 -0.159 0.000 0.932 34 K CA -0.686 55.536 56.287 -0.109 0.000 0.794 34 K CB 1.121 33.600 32.500 -0.035 0.000 1.241 34 K HN 0.600 nan 8.250 nan 0.000 0.428 35 I N 5.226 125.687 120.570 -0.182 0.000 2.436 35 I HA -0.014 4.266 4.170 0.183 0.000 0.289 35 I C 1.271 177.321 176.117 -0.113 0.000 1.083 35 I CA 0.130 61.339 61.300 -0.153 0.000 1.372 35 I CB 0.865 38.785 38.000 -0.133 0.000 1.408 35 I HN 0.489 nan 8.210 nan 0.000 0.516 36 V N 5.204 125.051 119.914 -0.112 0.000 2.492 36 V HA 0.063 4.293 4.120 0.183 0.000 0.241 36 V C 0.430 176.486 176.094 -0.064 0.000 1.041 36 V CA 1.248 63.483 62.300 -0.108 0.000 1.057 36 V CB -0.041 31.692 31.823 -0.150 0.000 0.711 36 V HN 0.749 nan 8.190 nan 0.000 0.468 37 D N -1.703 118.662 120.400 -0.058 0.000 2.859 37 D HA 0.467 5.216 4.640 0.183 0.000 0.223 37 D C -1.413 174.975 176.300 0.146 0.000 1.218 37 D CA -0.063 53.959 54.000 0.037 0.000 0.850 37 D CB 2.625 43.446 40.800 0.034 0.000 1.656 37 D HN -0.011 nan 8.370 nan 0.000 0.484 38 V N 3.851 123.880 119.914 0.191 0.000 2.815 38 V HA 0.748 4.978 4.120 0.183 0.000 0.314 38 V C -1.037 175.141 176.094 0.140 0.000 1.064 38 V CA -0.438 61.971 62.300 0.182 0.000 0.952 38 V CB 1.588 33.520 31.823 0.182 0.000 1.020 38 V HN 0.625 nan 8.190 nan 0.000 0.439 39 I N 5.015 125.622 120.570 0.060 0.000 2.649 39 I HA 0.324 4.604 4.170 0.183 0.000 0.289 39 I C -0.861 175.213 176.117 -0.072 0.000 1.222 39 I CA -0.691 60.621 61.300 0.020 0.000 1.046 39 I CB 2.210 40.213 38.000 0.006 0.000 1.272 39 I HN 0.592 nan 8.210 nan 0.000 0.425 40 V N 7.906 127.784 119.914 -0.059 0.000 2.439 40 V HA 0.637 4.867 4.120 0.183 0.000 0.271 40 V C 0.411 176.451 176.094 -0.089 0.000 1.040 40 V CA 0.686 62.944 62.300 -0.070 0.000 1.002 40 V CB 0.563 32.361 31.823 -0.042 0.000 1.000 40 V HN 0.863 nan 8.190 nan 0.000 0.477 41 G N 5.853 114.593 108.800 -0.101 0.000 3.075 41 G HA2 0.618 4.688 3.960 0.183 0.000 0.253 41 G HA3 0.618 4.688 3.960 0.183 0.000 0.253 41 G C -1.073 173.780 174.900 -0.079 0.000 1.353 41 G CA -0.871 44.163 45.100 -0.111 0.000 1.051 41 G HN 0.678 nan 8.290 nan 0.000 0.553 42 K N 0.490 120.844 120.400 -0.077 0.000 2.513 42 K HA 0.259 4.689 4.320 0.183 0.000 0.251 42 K C -1.304 175.267 176.600 -0.048 0.000 0.939 42 K CA -0.625 55.630 56.287 -0.054 0.000 0.793 42 K CB 2.373 34.843 32.500 -0.050 0.000 1.241 42 K HN 0.791 nan 8.250 nan 0.000 0.431 43 D N 0.700 121.080 120.400 -0.033 0.000 2.398 43 D HA -0.005 4.745 4.640 0.183 0.000 0.247 43 D C 0.566 176.852 176.300 -0.023 0.000 1.227 43 D CA -0.177 53.808 54.000 -0.025 0.000 0.980 43 D CB 0.835 41.627 40.800 -0.014 0.000 1.106 43 D HN 0.388 nan 8.370 nan 0.000 0.493 44 E N -0.327 119.862 120.200 -0.018 0.000 2.267 44 E HA -0.155 4.305 4.350 0.183 0.000 0.197 44 E C 0.624 177.215 176.600 -0.015 0.000 0.998 44 E CA 1.307 57.696 56.400 -0.017 0.000 0.830 44 E CB -0.386 29.307 29.700 -0.013 0.000 0.751 44 E HN 0.563 nan 8.360 nan 0.000 0.491 45 K N -0.566 119.826 120.400 -0.013 0.000 2.593 45 K HA 0.409 4.839 4.320 0.183 0.000 0.208 45 K C 0.742 177.335 176.600 -0.012 0.000 1.051 45 K CA 0.284 56.564 56.287 -0.011 0.000 1.111 45 K CB 0.841 33.337 32.500 -0.007 0.000 0.849 45 K HN 0.161 nan 8.250 nan 0.000 0.479 46 G N 1.862 110.652 108.800 -0.017 0.000 2.184 46 G HA2 -0.351 3.719 3.960 0.183 0.000 0.264 46 G HA3 -0.351 3.719 3.960 0.183 0.000 0.264 46 G C 0.087 174.976 174.900 -0.018 0.000 0.975 46 G CA 0.015 45.104 45.100 -0.019 0.000 0.642 46 G HN 0.353 nan 8.290 nan 0.000 0.536 47 R N 0.362 120.853 120.500 -0.014 0.000 2.590 47 R HA 0.404 4.853 4.340 0.183 0.000 0.274 47 R C 0.434 176.724 176.300 -0.017 0.000 1.061 47 R CA -0.075 56.017 56.100 -0.012 0.000 1.081 47 R CB 0.329 30.625 30.300 -0.006 0.000 0.984 47 R HN 0.168 nan 8.270 nan 0.000 0.448 48 K N 3.435 123.826 120.400 -0.016 0.000 2.402 48 K HA 0.124 4.554 4.320 0.183 0.000 0.285 48 K C -0.150 176.439 176.600 -0.018 0.000 1.054 48 K CA 0.263 56.537 56.287 -0.022 0.000 1.001 48 K CB 0.159 32.648 32.500 -0.019 0.000 0.946 48 K HN 0.445 nan 8.250 nan 0.000 0.473 49 I N 0.924 121.476 120.570 -0.030 0.000 2.545 49 I HA 0.610 4.890 4.170 0.183 0.000 0.292 49 I C -2.663 173.416 176.117 -0.064 0.000 1.040 49 I CA -2.863 58.421 61.300 -0.027 0.000 1.068 49 I CB 2.550 40.542 38.000 -0.014 0.000 1.251 49 I HN 0.387 nan 8.210 nan 0.000 0.424 50 P HA 0.251 nan 4.420 nan 0.000 0.279 50 P C -1.278 175.853 177.300 -0.281 0.000 1.239 50 P CA 0.076 63.043 63.100 -0.222 0.000 0.789 50 P CB 1.042 32.574 31.700 -0.280 0.000 0.933 51 E N 2.197 122.222 120.200 -0.291 0.000 2.227 51 E HA 0.411 4.871 4.350 0.183 0.000 0.268 51 E C -0.997 175.542 176.600 -0.102 0.000 0.907 51 E CA -0.641 55.688 56.400 -0.118 0.000 0.786 51 E CB 1.406 31.096 29.700 -0.016 0.000 1.191 51 E HN 0.429 nan 8.360 nan 0.000 0.411 52 Y N 0.773 121.281 120.300 0.346 0.000 2.338 52 Y HA 0.261 4.914 4.550 0.172 0.000 0.333 52 Y C -0.447 175.479 175.900 0.044 0.000 0.968 52 Y CA -1.000 57.220 58.100 0.199 0.000 1.123 52 Y CB 1.428 39.943 38.460 0.090 0.000 1.165 52 Y HN 0.366 nan 8.280 nan 0.000 0.452 53 L N 6.278 127.412 121.223 -0.148 0.000 2.281 53 L HA 0.586 5.036 4.340 0.183 0.000 0.285 53 L C -0.563 176.088 176.870 -0.365 0.000 1.074 53 L CA -0.657 53.765 54.840 -0.696 0.000 0.817 53 L CB 0.315 41.684 42.059 -1.150 0.000 1.168 53 L HN 0.597 nan 8.230 nan 0.000 0.434 54 I N 2.466 122.809 120.570 -0.378 0.000 2.465 54 I HA 0.483 4.763 4.170 0.183 0.000 0.291 54 I C -1.054 174.744 176.117 -0.532 0.000 1.014 54 I CA -0.379 60.666 61.300 -0.426 0.000 1.093 54 I CB 1.613 39.319 38.000 -0.490 0.000 1.267 54 I HN 0.724 nan 8.210 nan 0.000 0.431 55 H N 5.954 124.721 119.070 -0.506 0.000 2.467 55 H HA 0.551 5.216 4.556 0.182 0.000 0.326 55 H C -1.594 173.465 175.328 -0.449 0.000 1.094 55 H CA -0.466 55.355 56.048 -0.378 0.000 1.253 55 H CB 0.889 30.546 29.762 -0.175 0.000 1.439 55 H HN 0.536 nan 8.280 nan 0.000 0.479 56 F N 3.471 123.110 119.950 -0.518 0.000 2.390 56 F HA 0.206 4.818 4.527 0.141 0.000 0.361 56 F C 0.612 176.291 175.800 -0.202 0.000 1.124 56 F CA -0.609 57.216 58.000 -0.291 0.000 1.149 56 F CB 0.203 38.980 39.000 -0.372 0.000 1.160 56 F HN 0.604 nan 8.300 nan 0.000 0.501 57 N N 1.968 120.754 118.700 0.143 0.000 2.411 57 N HA 0.316 5.165 4.740 0.183 0.000 0.261 57 N C 1.006 176.586 175.510 0.117 0.000 1.248 57 N CA 1.205 54.349 53.050 0.156 0.000 0.885 57 N CB 0.412 38.979 38.487 0.133 0.000 1.062 57 N HN 0.938 nan 8.380 nan 0.000 0.471 58 G N 1.059 109.867 108.800 0.014 0.000 2.195 58 G HA2 -0.224 3.846 3.960 0.183 0.000 0.224 58 G HA3 -0.224 3.846 3.960 0.183 0.000 0.224 58 G C -0.686 173.923 174.900 -0.485 0.000 0.990 58 G CA -0.537 44.421 45.100 -0.237 0.000 0.639 58 G HN 0.539 nan 8.290 nan 0.000 0.514 59 W N 1.620 122.855 121.300 -0.109 0.000 2.627 59 W HA 0.672 5.456 4.660 0.206 0.000 0.339 59 W C 0.346 176.905 176.519 0.065 0.000 1.058 59 W CA -0.596 56.680 57.345 -0.115 0.000 1.223 59 W CB 0.770 30.005 29.460 -0.375 0.000 1.389 59 W HN 0.364 nan 8.180 nan 0.000 0.541 60 N N 1.314 120.297 118.700 0.471 0.000 2.408 60 N HA 0.170 5.020 4.740 0.183 0.000 0.260 60 N C 1.212 176.982 175.510 0.434 0.000 1.242 60 N CA -0.583 52.712 53.050 0.409 0.000 0.959 60 N CB 0.539 39.193 38.487 0.279 0.000 1.201 60 N HN 0.557 nan 8.380 nan 0.000 0.511 61 R N -0.795 119.905 120.500 0.334 0.000 2.249 61 R HA -0.122 4.327 4.340 0.183 0.000 0.230 61 R C 0.863 177.269 176.300 0.176 0.000 1.121 61 R CA 1.568 57.837 56.100 0.280 0.000 0.997 61 R CB -0.861 29.530 30.300 0.151 0.000 0.867 61 R HN 0.692 nan 8.270 nan 0.000 0.465 62 S N -0.928 114.846 115.700 0.123 0.000 2.607 62 S HA -0.035 4.545 4.470 0.183 0.000 0.224 62 S C 0.806 175.317 174.600 -0.147 0.000 0.969 62 S CA -0.140 58.027 58.200 -0.055 0.000 0.927 62 S CB -0.328 62.778 63.200 -0.156 0.000 0.772 62 S HN 0.611 nan 8.310 nan 0.000 0.533 63 W N 1.645 122.981 121.300 0.060 0.000 3.220 63 W HA 0.403 5.160 4.660 0.162 0.000 0.328 63 W C -0.509 176.061 176.519 0.086 0.000 1.205 63 W CA -0.932 56.427 57.345 0.023 0.000 1.773 63 W CB 0.149 29.597 29.460 -0.020 0.000 1.086 63 W HN 0.102 nan 8.180 nan 0.000 0.622 64 D N 1.678 122.214 120.400 0.228 0.000 2.493 64 D HA 0.075 4.825 4.640 0.183 0.000 0.240 64 D C 0.521 176.837 176.300 0.027 0.000 1.142 64 D CA 0.761 54.802 54.000 0.068 0.000 0.872 64 D CB 0.584 41.371 40.800 -0.023 0.000 1.173 64 D HN -0.286 nan 8.370 nan 0.000 0.467 65 R N 1.687 122.183 120.500 -0.007 0.000 2.744 65 R HA 0.327 4.776 4.340 0.183 0.000 0.279 65 R C -0.766 175.469 176.300 -0.108 0.000 0.977 65 R CA -0.777 55.346 56.100 0.038 0.000 0.906 65 R CB 0.777 31.232 30.300 0.258 0.000 1.197 65 R HN 0.414 nan 8.270 nan 0.000 0.463 66 W N 1.048 122.391 121.300 0.072 0.000 2.272 66 W HA 0.565 5.250 4.660 0.042 0.000 0.318 66 W C 0.344 176.898 176.519 0.059 0.000 1.255 66 W CA -0.017 57.359 57.345 0.052 0.000 1.200 66 W CB 1.230 30.705 29.460 0.026 0.000 1.170 66 W HN 0.575 nan 8.180 nan 0.000 0.549 67 A N 2.125 125.129 122.820 0.306 0.000 2.475 67 A HA 0.872 5.302 4.320 0.183 0.000 0.301 67 A C -0.813 176.900 177.584 0.216 0.000 1.059 67 A CA -0.901 51.255 52.037 0.198 0.000 0.710 67 A CB 0.872 19.999 19.000 0.212 0.000 1.288 67 A HN 0.770 nan 8.150 nan 0.000 0.408 68 A N 0.189 123.046 122.820 0.061 0.000 2.351 68 A HA 0.459 4.889 4.320 0.183 0.000 0.257 68 A C 0.922 178.682 177.584 0.294 0.000 1.087 68 A CA 0.415 52.520 52.037 0.114 0.000 0.798 68 A CB 0.008 18.993 19.000 -0.025 0.000 1.033 68 A HN 1.033 nan 8.150 nan 0.000 0.488 69 E N 0.260 120.693 120.200 0.388 0.000 2.187 69 E HA -0.270 4.190 4.350 0.183 0.000 0.199 69 E C 0.675 177.512 176.600 0.396 0.000 1.004 69 E CA 2.000 58.707 56.400 0.512 0.000 0.813 69 E CB -0.095 29.887 29.700 0.470 0.000 0.736 69 E HN 0.795 nan 8.360 nan 0.000 0.468 70 D N -0.880 119.719 120.400 0.331 0.000 2.221 70 D HA -0.161 4.589 4.640 0.183 0.000 0.204 70 D C 1.108 177.664 176.300 0.428 0.000 0.982 70 D CA 1.149 55.352 54.000 0.339 0.000 0.857 70 D CB -0.120 40.876 40.800 0.327 0.000 0.934 70 D HN 0.306 nan 8.370 nan 0.000 0.475 71 H N -1.287 117.925 119.070 0.237 0.000 2.586 71 H HA 0.334 5.004 4.556 0.190 0.000 0.273 71 H C -0.504 175.004 175.328 0.300 0.000 0.997 71 H CA -0.158 56.081 56.048 0.319 0.000 1.177 71 H CB 0.494 30.407 29.762 0.253 0.000 1.471 71 H HN -0.105 nan 8.280 nan 0.000 0.538 72 V N 1.787 121.850 119.914 0.249 0.000 2.487 72 V HA 0.272 4.502 4.120 0.183 0.000 0.298 72 V C -0.860 175.201 176.094 -0.054 0.000 1.028 72 V CA -0.878 61.358 62.300 -0.105 0.000 0.860 72 V CB 2.133 33.633 31.823 -0.537 0.000 0.991 72 V HN -0.028 nan 8.190 nan 0.000 0.427 73 L N 3.774 124.930 121.223 -0.112 0.000 2.334 73 L HA 0.610 5.060 4.340 0.183 0.000 0.276 73 L C 0.148 177.035 176.870 0.028 0.000 1.014 73 L CA -0.766 54.102 54.840 0.047 0.000 0.815 73 L CB 1.451 43.504 42.059 -0.011 0.000 1.268 73 L HN 0.636 nan 8.230 nan 0.000 0.428 74 R N 1.183 121.839 120.500 0.259 0.000 2.570 74 R HA -0.001 4.449 4.340 0.183 0.000 0.277 74 R C 0.031 176.379 176.300 0.079 0.000 1.039 74 R CA 0.095 56.334 56.100 0.233 0.000 1.065 74 R CB 0.119 30.556 30.300 0.228 0.000 0.964 74 R HN 0.536 nan 8.270 nan 0.000 0.428 75 D N 2.908 123.339 120.400 0.053 0.000 2.541 75 D HA 0.021 4.770 4.640 0.183 0.000 0.231 75 D C -1.000 175.313 176.300 0.022 0.000 1.163 75 D CA 0.570 54.578 54.000 0.015 0.000 1.077 75 D CB 0.089 40.893 40.800 0.006 0.000 1.110 75 D HN 0.395 nan 8.370 nan 0.000 0.499 76 T N 1.591 116.155 114.554 0.017 0.000 2.924 76 T HA 0.120 4.580 4.350 0.183 0.000 0.291 76 T C 0.866 175.571 174.700 0.007 0.000 1.045 76 T CA -0.736 61.376 62.100 0.020 0.000 1.015 76 T CB 1.678 70.566 68.868 0.032 0.000 1.103 76 T HN 0.034 nan 8.240 nan 0.000 0.496 77 D N 1.166 121.571 120.400 0.007 0.000 2.133 77 D HA -0.100 4.650 4.640 0.183 0.000 0.195 77 D C 1.850 178.150 176.300 0.000 0.000 0.997 77 D CA 1.266 55.267 54.000 0.002 0.000 0.840 77 D CB 0.303 41.105 40.800 0.004 0.000 0.947 77 D HN 0.477 nan 8.370 nan 0.000 0.452 78 E N 0.194 120.398 120.200 0.006 0.000 2.152 78 E HA -0.056 4.404 4.350 0.183 0.000 0.192 78 E C 1.661 178.263 176.600 0.003 0.000 0.983 78 E CA 0.413 56.818 56.400 0.007 0.000 0.818 78 E CB -0.122 29.587 29.700 0.016 0.000 0.758 78 E HN 0.287 nan 8.360 nan 0.000 0.467 79 N N 0.478 119.178 118.700 -0.000 0.000 2.354 79 N HA -0.044 4.806 4.740 0.183 0.000 0.179 79 N C 1.666 177.149 175.510 -0.045 0.000 1.021 79 N CA 0.407 53.446 53.050 -0.019 0.000 0.887 79 N CB 0.021 38.498 38.487 -0.016 0.000 0.974 79 N HN 0.039 nan 8.380 nan 0.000 0.437 80 R N 0.992 121.472 120.500 -0.033 0.000 2.093 80 R HA 0.136 4.586 4.340 0.183 0.000 0.224 80 R C 2.022 178.300 176.300 -0.037 0.000 1.101 80 R CA 0.521 56.597 56.100 -0.040 0.000 0.979 80 R CB -0.276 30.009 30.300 -0.026 0.000 0.877 80 R HN 0.284 nan 8.270 nan 0.000 0.441 81 R N 0.553 121.038 120.500 -0.024 0.000 2.105 81 R HA -0.126 4.324 4.340 0.183 0.000 0.239 81 R C 2.221 178.506 176.300 -0.024 0.000 1.135 81 R CA 1.092 57.180 56.100 -0.020 0.000 0.967 81 R CB -0.422 29.872 30.300 -0.009 0.000 0.861 81 R HN 0.060 nan 8.270 nan 0.000 0.442 82 L N 1.171 122.379 121.223 -0.025 0.000 2.109 82 L HA -0.141 4.309 4.340 0.183 0.000 0.207 82 L C 2.382 179.221 176.870 -0.052 0.000 1.086 82 L CA 1.669 56.496 54.840 -0.022 0.000 0.760 82 L CB -0.515 41.542 42.059 -0.004 0.000 0.910 82 L HN 0.132 nan 8.230 nan 0.000 0.437 83 Q N -0.517 119.233 119.800 -0.083 0.000 2.061 83 Q HA -0.272 4.178 4.340 0.183 0.000 0.204 83 Q C 2.387 178.332 176.000 -0.093 0.000 0.984 83 Q CA 1.993 57.724 55.803 -0.119 0.000 0.846 83 Q CB -0.063 28.599 28.738 -0.126 0.000 0.902 83 Q HN 0.449 nan 8.270 nan 0.000 0.421 84 R N 0.144 120.605 120.500 -0.065 0.000 2.096 84 R HA -0.120 4.330 4.340 0.183 0.000 0.235 84 R C 2.329 178.602 176.300 -0.044 0.000 1.127 84 R CA 1.626 57.695 56.100 -0.052 0.000 0.968 84 R CB -0.070 30.208 30.300 -0.037 0.000 0.861 84 R HN 0.160 nan 8.270 nan 0.000 0.440 85 K N 0.626 121.004 120.400 -0.037 0.000 2.103 85 K HA -0.064 4.366 4.320 0.183 0.000 0.204 85 K C 1.765 178.350 176.600 -0.025 0.000 1.052 85 K CA 0.996 57.269 56.287 -0.024 0.000 0.945 85 K CB 0.083 32.576 32.500 -0.012 0.000 0.722 85 K HN 0.124 nan 8.250 nan 0.000 0.443 86 L N 0.445 121.648 121.223 -0.034 0.000 2.156 86 L HA -0.028 4.422 4.340 0.183 0.000 0.208 86 L C 2.569 179.406 176.870 -0.056 0.000 1.095 86 L CA 0.862 55.682 54.840 -0.033 0.000 0.770 86 L CB -0.411 41.630 42.059 -0.029 0.000 0.914 86 L HN 0.261 nan 8.230 nan 0.000 0.439 87 A N 0.054 122.830 122.820 -0.074 0.000 1.930 87 A HA -0.152 4.278 4.320 0.183 0.000 0.217 87 A C 2.407 179.960 177.584 -0.051 0.000 1.175 87 A CA 1.132 53.120 52.037 -0.081 0.000 0.627 87 A CB -0.344 18.603 19.000 -0.088 0.000 0.815 87 A HN 0.277 nan 8.150 nan 0.000 0.443 88 R N -0.226 120.250 120.500 -0.039 0.000 2.090 88 R HA -0.050 4.400 4.340 0.183 0.000 0.228 88 R C 2.056 178.343 176.300 -0.022 0.000 1.110 88 R CA 1.322 57.406 56.100 -0.027 0.000 0.973 88 R CB -0.242 30.045 30.300 -0.022 0.000 0.869 88 R HN 0.518 nan 8.270 nan 0.000 0.440 89 K N 0.483 120.869 120.400 -0.022 0.000 2.025 89 K HA -0.057 4.373 4.320 0.183 0.000 0.207 89 K C 2.144 178.734 176.600 -0.017 0.000 1.049 89 K CA 1.375 57.653 56.287 -0.016 0.000 0.933 89 K CB -0.149 32.344 32.500 -0.012 0.000 0.714 89 K HN 0.089 nan 8.250 nan 0.000 0.438 90 A N 1.323 124.128 122.820 -0.025 0.000 1.972 90 A HA -0.128 4.302 4.320 0.183 0.000 0.219 90 A C 2.359 179.932 177.584 -0.019 0.000 1.169 90 A CA 1.802 53.824 52.037 -0.025 0.000 0.635 90 A CB -0.696 18.280 19.000 -0.040 0.000 0.810 90 A HN 0.218 nan 8.150 nan 0.000 0.446 91 V N -2.577 117.325 119.914 -0.020 0.000 2.331 91 V HA 0.326 4.556 4.120 0.183 0.000 0.242 91 V C 1.702 177.790 176.094 -0.010 0.000 1.034 91 V CA 0.403 62.694 62.300 -0.014 0.000 1.027 91 V CB -1.783 30.030 31.823 -0.016 0.000 0.667 91 V HN 0.555 nan 8.190 nan 0.000 0.457 92 A N 0.000 122.813 122.820 -0.011 0.000 2.254 92 A HA 0.000 4.430 4.320 0.183 0.000 0.244 92 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 92 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 92 A HN 0.000 nan 8.150 nan 0.000 0.486