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 1a9b_1_E DATA FIRST_RESID 1 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.606 32.600 0.009 0.000 1.302 2 I N 3.439 124.000 120.570 -0.015 0.000 2.359 2 I HA 0.583 4.754 4.170 0.000 0.000 0.294 2 I C -0.792 175.354 176.117 0.048 0.000 0.987 2 I CA 0.427 61.721 61.300 -0.010 0.000 1.225 2 I CB 1.462 39.423 38.000 -0.064 0.000 1.366 2 I HN 0.755 nan 8.210 nan 0.000 0.466 3 Q N 7.140 126.994 119.800 0.091 0.000 2.309 3 Q HA 0.629 4.969 4.340 0.000 0.000 0.264 3 Q C -0.903 175.207 176.000 0.184 0.000 1.008 3 Q CA -0.916 54.994 55.803 0.179 0.000 0.853 3 Q CB 2.362 31.186 28.738 0.145 0.000 1.314 3 Q HN 0.541 nan 8.270 nan 0.000 0.448 4 R N 0.573 121.244 120.500 0.284 0.000 2.574 4 R HA 0.298 4.639 4.340 0.000 0.000 0.288 4 R C -0.838 175.618 176.300 0.261 0.000 1.004 4 R CA -0.480 55.757 56.100 0.227 0.000 0.895 4 R CB 2.281 32.695 30.300 0.189 0.000 1.191 4 R HN 0.489 nan 8.270 nan 0.000 0.444 5 T N 4.347 119.012 114.554 0.186 0.000 2.870 5 T HA 0.208 4.558 4.350 0.000 0.000 0.300 5 T C -2.039 172.725 174.700 0.107 0.000 0.989 5 T CA -1.342 60.851 62.100 0.154 0.000 1.139 5 T CB 0.551 69.489 68.868 0.117 0.000 0.920 5 T HN 0.309 nan 8.240 nan 0.000 0.537 6 P HA 0.199 nan 4.420 nan 0.000 0.271 6 P C -0.669 176.658 177.300 0.045 0.000 1.220 6 P CA -0.232 62.901 63.100 0.054 0.000 0.768 6 P CB 0.578 32.144 31.700 -0.223 0.000 0.848 7 K N 3.279 123.725 120.400 0.076 0.000 2.144 7 K HA 0.544 4.864 4.320 0.000 0.000 0.270 7 K C 0.178 176.789 176.600 0.017 0.000 1.005 7 K CA -0.604 55.709 56.287 0.043 0.000 0.932 7 K CB 0.798 33.322 32.500 0.040 0.000 1.021 7 K HN 0.462 nan 8.250 nan 0.000 0.462 8 I N 1.445 122.039 120.570 0.040 0.000 2.730 8 I HA 0.269 4.439 4.170 0.000 0.000 0.298 8 I C -0.808 175.392 176.117 0.139 0.000 1.089 8 I CA -0.841 60.499 61.300 0.066 0.000 1.041 8 I CB 2.273 40.300 38.000 0.046 0.000 1.235 8 I HN 0.410 nan 8.210 nan 0.000 0.423 9 Q N 4.162 124.106 119.800 0.239 0.000 2.275 9 Q HA 0.435 4.775 4.340 0.000 0.000 0.258 9 Q C -1.654 174.628 176.000 0.470 0.000 0.960 9 Q CA -0.580 55.426 55.803 0.338 0.000 0.801 9 Q CB 3.277 32.232 28.738 0.361 0.000 1.302 9 Q HN 0.413 nan 8.270 nan 0.000 0.433 10 V N 4.139 124.277 119.914 0.374 0.000 2.328 10 V HA 0.509 4.629 4.120 0.000 0.000 0.278 10 V C -0.764 175.595 176.094 0.442 0.000 1.021 10 V CA -0.468 61.995 62.300 0.272 0.000 0.838 10 V CB -0.481 31.462 31.823 0.201 0.000 0.999 10 V HN 0.678 nan 8.190 nan 0.000 0.447 11 Y N 2.186 122.586 120.300 0.166 0.000 2.974 11 Y HA 0.913 5.464 4.550 0.000 0.000 0.310 11 Y C -0.027 175.868 175.900 -0.009 0.000 1.526 11 Y CA -1.430 56.810 58.100 0.233 0.000 1.087 11 Y CB 1.130 39.699 38.460 0.183 0.000 1.404 11 Y HN 0.473 nan 8.280 nan 0.000 0.491 12 S N -0.387 115.454 115.700 0.234 0.000 2.570 12 S HA 0.457 4.928 4.470 0.000 0.000 0.286 12 S C 0.385 175.101 174.600 0.193 0.000 1.099 12 S CA -0.824 57.438 58.200 0.104 0.000 0.913 12 S CB 2.548 65.927 63.200 0.297 0.000 1.085 12 S HN 0.952 nan 8.310 nan 0.000 0.480 13 R N 0.646 121.193 120.500 0.078 0.000 2.080 13 R HA -0.079 4.261 4.340 0.000 0.000 0.236 13 R C 0.059 176.202 176.300 -0.262 0.000 1.137 13 R CA 1.511 57.526 56.100 -0.141 0.000 0.943 13 R CB -0.188 29.927 30.300 -0.308 0.000 0.846 13 R HN 0.776 nan 8.270 nan 0.000 0.431 14 H N -0.802 118.370 119.070 0.171 0.000 2.621 14 H HA 0.338 4.894 4.556 0.000 0.000 0.360 14 H C -2.338 173.086 175.328 0.160 0.000 1.163 14 H CA -2.897 53.230 56.048 0.132 0.000 1.194 14 H CB 1.279 31.100 29.762 0.098 0.000 1.649 14 H HN 0.030 nan 8.280 nan 0.000 0.532 15 P HA -0.026 nan 4.420 nan 0.000 0.260 15 P C -0.444 176.984 177.300 0.214 0.000 1.172 15 P CA 0.204 63.432 63.100 0.214 0.000 0.760 15 P CB 0.255 32.044 31.700 0.149 0.000 0.773 16 A N 3.535 126.516 122.820 0.268 0.000 2.546 16 A HA 0.191 4.512 4.320 0.000 0.000 0.243 16 A C 0.401 178.074 177.584 0.149 0.000 1.063 16 A CA 0.472 52.667 52.037 0.264 0.000 0.757 16 A CB -0.417 18.868 19.000 0.474 0.000 0.991 16 A HN 0.576 nan 8.150 nan 0.000 0.503 17 E N 2.995 123.247 120.200 0.087 0.000 2.302 17 E HA 0.245 4.595 4.350 0.000 0.000 0.263 17 E C -0.947 175.665 176.600 0.020 0.000 0.897 17 E CA -0.710 55.719 56.400 0.048 0.000 0.809 17 E CB 0.550 30.267 29.700 0.028 0.000 1.270 17 E HN 0.645 nan 8.360 nan 0.000 0.410 18 N N 2.943 121.667 118.700 0.040 0.000 2.293 18 N HA 0.119 4.859 4.740 0.000 0.000 0.253 18 N C 1.065 176.575 175.510 0.000 0.000 1.248 18 N CA 1.852 54.922 53.050 0.034 0.000 0.845 18 N CB 0.939 39.456 38.487 0.050 0.000 1.073 18 N HN 0.935 nan 8.380 nan 0.000 0.464 19 G N 0.618 109.407 108.800 -0.017 0.000 2.179 19 G HA2 -0.264 3.696 3.960 0.000 0.000 0.260 19 G HA3 -0.264 3.696 3.960 0.000 0.000 0.260 19 G C -0.203 174.664 174.900 -0.055 0.000 0.977 19 G CA 0.293 45.376 45.100 -0.028 0.000 0.641 19 G HN 0.507 nan 8.290 nan 0.000 0.533 20 K N 0.960 121.311 120.400 -0.083 0.000 2.221 20 K HA 0.609 4.929 4.320 0.000 0.000 0.258 20 K C 0.107 176.608 176.600 -0.164 0.000 0.944 20 K CA -0.613 55.620 56.287 -0.090 0.000 0.823 20 K CB 1.729 34.196 32.500 -0.056 0.000 1.113 20 K HN 0.093 nan 8.250 nan 0.000 0.431 21 S N 2.483 118.099 115.700 -0.140 0.000 2.546 21 S HA 0.051 4.521 4.470 0.000 0.000 0.290 21 S C 0.320 174.819 174.600 -0.168 0.000 1.290 21 S CA 0.111 58.194 58.200 -0.194 0.000 1.069 21 S CB -0.027 63.100 63.200 -0.122 0.000 0.846 21 S HN 0.500 nan 8.310 nan 0.000 0.495 22 N N 0.625 119.131 118.700 -0.325 0.000 3.278 22 N HA 0.535 5.276 4.740 0.000 0.000 0.307 22 N C -1.883 173.583 175.510 -0.073 0.000 1.551 22 N CA -0.634 52.351 53.050 -0.108 0.000 0.794 22 N CB 1.025 39.341 38.487 -0.286 0.000 1.770 22 N HN 0.385 nan 8.380 nan 0.000 0.612 23 F N 1.115 121.172 119.950 0.177 0.000 2.518 23 F HA 0.436 4.963 4.527 0.000 0.000 0.323 23 F C -0.054 175.766 175.800 0.033 0.000 1.129 23 F CA -0.720 57.381 58.000 0.169 0.000 0.920 23 F CB 1.428 40.449 39.000 0.035 0.000 1.160 23 F HN 0.201 nan 8.300 nan 0.000 0.440 24 L N 5.692 126.832 121.223 -0.138 0.000 2.281 24 L HA 0.445 4.785 4.340 0.000 0.000 0.285 24 L C -0.820 175.830 176.870 -0.368 0.000 1.074 24 L CA -0.133 54.249 54.840 -0.764 0.000 0.817 24 L CB 0.022 41.347 42.059 -1.224 0.000 1.168 24 L HN 0.443 nan 8.230 nan 0.000 0.434 25 N N 3.958 122.344 118.700 -0.524 0.000 2.354 25 N HA 0.322 5.062 4.740 0.000 0.000 0.287 25 N C -1.406 173.819 175.510 -0.476 0.000 1.016 25 N CA -0.314 52.431 53.050 -0.508 0.000 0.871 25 N CB 1.832 39.734 38.487 -0.976 0.000 1.299 25 N HN 0.566 nan 8.380 nan 0.000 0.482 26 c N 4.079 122.627 118.600 -0.086 0.000 2.291 26 c HA 0.386 4.956 4.570 0.000 0.000 0.322 26 c C -0.828 173.438 174.090 0.293 0.000 1.205 26 c CA -0.752 55.622 56.329 0.075 0.000 1.495 26 c CB -1.491 41.048 42.510 0.048 0.000 2.127 26 c HN 0.659 nan 8.230 nan 0.000 0.452 27 Y N 6.965 127.426 120.300 0.268 0.000 2.404 27 Y HA 0.548 5.098 4.550 0.000 0.000 0.344 27 Y C -0.067 176.008 175.900 0.291 0.000 0.970 27 Y CA -0.696 57.609 58.100 0.342 0.000 1.180 27 Y CB 1.017 39.742 38.460 0.441 0.000 1.138 27 Y HN 0.632 nan 8.280 nan 0.000 0.510 28 V N 3.976 123.893 119.914 0.004 0.000 2.398 28 V HA 0.914 5.035 4.120 0.000 0.000 0.286 28 V C -0.410 175.710 176.094 0.044 0.000 1.026 28 V CA -0.201 62.081 62.300 -0.030 0.000 0.868 28 V CB 0.665 32.455 31.823 -0.055 0.000 0.982 28 V HN 0.829 nan 8.190 nan 0.000 0.443 29 S N 2.116 117.832 115.700 0.028 0.000 2.685 29 S HA 0.869 5.339 4.470 0.000 0.000 0.282 29 S C 0.805 175.507 174.600 0.171 0.000 1.159 29 S CA -0.072 58.171 58.200 0.071 0.000 0.833 29 S CB 1.203 64.234 63.200 -0.282 0.000 1.151 29 S HN 2.519 nan 8.310 nan 0.000 0.485 30 G N 0.188 109.015 108.800 0.044 0.000 2.196 30 G HA2 -0.259 3.701 3.960 0.000 0.000 0.268 30 G HA3 -0.259 3.701 3.960 0.000 0.000 0.268 30 G C -0.053 174.904 174.900 0.095 0.000 0.975 30 G CA 0.814 45.944 45.100 0.051 0.000 0.648 30 G HN 1.481 nan 8.290 nan 0.000 0.538 31 F N -0.673 119.326 119.950 0.081 0.000 2.399 31 F HA 0.850 5.377 4.527 0.000 0.000 0.313 31 F C 0.446 176.410 175.800 0.273 0.000 1.202 31 F CA -1.167 56.846 58.000 0.021 0.000 1.192 31 F CB 0.802 39.614 39.000 -0.313 0.000 1.256 31 F HN 0.228 nan 8.300 nan 0.000 0.558 32 H N 0.341 119.663 119.070 0.421 0.000 3.139 32 H HA 0.233 4.790 4.556 0.000 0.000 0.325 32 H C -3.007 172.630 175.328 0.515 0.000 1.146 32 H CA -1.218 55.113 56.048 0.472 0.000 1.351 32 H CB 2.654 32.563 29.762 0.246 0.000 2.005 32 H HN 0.466 nan 8.280 nan 0.000 0.517 33 P HA 0.031 nan 4.420 nan 0.000 0.286 33 P C 0.805 178.224 177.300 0.198 0.000 1.293 33 P CA 0.047 63.250 63.100 0.172 0.000 0.770 33 P CB 0.858 32.640 31.700 0.136 0.000 1.206 34 S N -1.368 114.191 115.700 -0.235 0.000 2.359 34 S HA -0.142 4.328 4.470 0.000 0.000 0.224 34 S C 0.603 175.213 174.600 0.016 0.000 1.035 34 S CA 0.886 58.836 58.200 -0.415 0.000 1.018 34 S CB -1.407 61.250 63.200 -0.904 0.000 0.876 34 S HN 0.457 nan 8.310 nan 0.000 0.448 35 D N 2.115 122.513 120.400 -0.003 0.000 2.662 35 D HA 0.192 4.832 4.640 0.000 0.000 0.237 35 D C -0.334 176.021 176.300 0.093 0.000 1.154 35 D CA 0.973 54.980 54.000 0.012 0.000 0.861 35 D CB 0.167 40.951 40.800 -0.027 0.000 1.146 35 D HN 0.426 nan 8.370 nan 0.000 0.518 36 I N 1.123 121.697 120.570 0.006 0.000 2.828 36 I HA 0.137 4.308 4.170 0.000 0.000 0.295 36 I C -1.477 174.557 176.117 -0.139 0.000 1.459 36 I CA -0.630 60.631 61.300 -0.066 0.000 1.015 36 I CB 2.226 40.029 38.000 -0.328 0.000 1.345 36 I HN 0.114 nan 8.210 nan 0.000 0.449 37 E N 5.553 125.649 120.200 -0.173 0.000 2.191 37 E HA 0.561 4.911 4.350 0.000 0.000 0.263 37 E C -1.564 174.845 176.600 -0.318 0.000 0.881 37 E CA -0.693 55.580 56.400 -0.212 0.000 0.757 37 E CB 2.689 32.306 29.700 -0.139 0.000 1.147 37 E HN 0.299 nan 8.360 nan 0.000 0.414 38 V N 3.682 123.278 119.914 -0.529 0.000 2.540 38 V HA 0.368 4.488 4.120 0.000 0.000 0.302 38 V C -0.500 175.293 176.094 -0.501 0.000 1.035 38 V CA -0.826 61.090 62.300 -0.639 0.000 0.873 38 V CB 1.918 33.049 31.823 -1.154 0.000 0.992 38 V HN 0.643 nan 8.190 nan 0.000 0.428 39 D N 3.911 124.139 120.400 -0.287 0.000 2.575 39 D HA 0.550 5.190 4.640 0.000 0.000 0.236 39 D C -0.845 175.386 176.300 -0.116 0.000 1.075 39 D CA -0.368 53.531 54.000 -0.168 0.000 0.860 39 D CB 3.070 43.802 40.800 -0.113 0.000 1.475 39 D HN 0.296 nan 8.370 nan 0.000 0.474 40 L N 1.994 123.175 121.223 -0.070 0.000 2.272 40 L HA 0.412 4.752 4.340 0.000 0.000 0.289 40 L C -0.271 176.589 176.870 -0.016 0.000 1.032 40 L CA -0.634 54.181 54.840 -0.042 0.000 0.810 40 L CB 0.983 43.019 42.059 -0.038 0.000 1.205 40 L HN 0.130 nan 8.230 nan 0.000 0.422 41 L N 4.831 126.054 121.223 0.000 0.000 2.309 41 L HA 0.508 4.849 4.340 0.000 0.000 0.282 41 L C 0.147 177.015 176.870 -0.004 0.000 1.036 41 L CA -0.430 54.407 54.840 -0.004 0.000 0.806 41 L CB 1.344 43.398 42.059 -0.007 0.000 1.220 41 L HN 0.441 nan 8.230 nan 0.000 0.429 42 K N 3.994 124.341 120.400 -0.088 0.000 2.621 42 K HA 0.200 4.520 4.320 0.000 0.000 0.233 42 K C -0.878 175.577 176.600 -0.241 0.000 0.972 42 K CA -0.381 55.725 56.287 -0.303 0.000 0.988 42 K CB 0.612 32.962 32.500 -0.250 0.000 1.187 42 K HN 0.660 nan 8.250 nan 0.000 0.471 43 N N 2.652 121.219 118.700 -0.222 0.000 2.771 43 N HA -0.196 4.545 4.740 0.000 0.000 0.249 43 N C 0.671 176.136 175.510 -0.075 0.000 1.069 43 N CA 1.475 54.449 53.050 -0.128 0.000 0.688 43 N CB -1.403 37.008 38.487 -0.126 0.000 0.928 43 N HN 1.044 nan 8.380 nan 0.000 0.551 44 G N -1.254 107.513 108.800 -0.056 0.000 2.779 44 G HA2 -0.400 3.560 3.960 0.000 0.000 0.230 44 G HA3 -0.400 3.560 3.960 0.000 0.000 0.230 44 G C 0.101 174.978 174.900 -0.038 0.000 1.243 44 G CA 0.849 45.927 45.100 -0.036 0.000 0.769 44 G HN 0.540 nan 8.290 nan 0.000 0.516 45 E N 1.018 121.191 120.200 -0.045 0.000 2.398 45 E HA 0.512 4.862 4.350 0.000 0.000 0.263 45 E C 0.764 177.341 176.600 -0.037 0.000 1.046 45 E CA -0.299 56.078 56.400 -0.038 0.000 0.908 45 E CB 0.515 30.193 29.700 -0.037 0.000 0.963 45 E HN 0.504 nan 8.360 nan 0.000 0.431 46 R N 2.981 123.463 120.500 -0.030 0.000 2.340 46 R HA 0.209 4.549 4.340 0.000 0.000 0.300 46 R C -0.434 175.854 176.300 -0.018 0.000 1.069 46 R CA -0.409 55.675 56.100 -0.027 0.000 0.984 46 R CB 0.338 30.620 30.300 -0.030 0.000 1.003 46 R HN 0.536 nan 8.270 nan 0.000 0.459 47 I N 4.913 125.477 120.570 -0.011 0.000 2.471 47 I HA -0.057 4.113 4.170 0.000 0.000 0.286 47 I C 1.332 177.448 176.117 -0.003 0.000 1.079 47 I CA -0.268 61.034 61.300 0.003 0.000 1.398 47 I CB 1.103 39.114 38.000 0.019 0.000 1.403 47 I HN 0.699 nan 8.210 nan 0.000 0.530 48 E N 5.714 125.914 120.200 -0.000 0.000 1.983 48 E HA -0.039 4.312 4.350 0.000 0.000 0.202 48 E C 0.369 176.970 176.600 0.002 0.000 0.944 48 E CA 0.938 57.337 56.400 -0.001 0.000 0.903 48 E CB -0.087 29.613 29.700 -0.000 0.000 0.843 48 E HN 0.431 nan 8.360 nan 0.000 0.542 49 K N 1.449 121.850 120.400 0.001 0.000 2.361 49 K HA 0.156 4.476 4.320 0.000 0.000 0.283 49 K C -0.700 175.892 176.600 -0.015 0.000 1.078 49 K CA 0.012 56.297 56.287 -0.003 0.000 1.041 49 K CB 0.331 32.829 32.500 -0.002 0.000 0.932 49 K HN -0.044 nan 8.250 nan 0.000 0.462 50 V N 3.468 123.373 119.914 -0.015 0.000 2.735 50 V HA 0.216 4.336 4.120 0.000 0.000 0.310 50 V C -0.167 175.868 176.094 -0.098 0.000 1.061 50 V CA -1.004 61.269 62.300 -0.045 0.000 0.913 50 V CB 2.114 33.954 31.823 0.029 0.000 1.005 50 V HN 0.627 nan 8.190 nan 0.000 0.428 51 E N 2.426 122.417 120.200 -0.349 0.000 2.227 51 E HA 0.569 4.920 4.350 0.000 0.000 0.268 51 E C -1.059 175.204 176.600 -0.562 0.000 0.990 51 E CA -0.523 55.569 56.400 -0.513 0.000 0.856 51 E CB 2.151 31.354 29.700 -0.829 0.000 1.159 51 E HN 0.985 nan 8.360 nan 0.000 0.401 52 H N -2.709 116.082 119.070 -0.464 0.000 2.865 52 H HA 0.392 4.948 4.556 0.000 0.000 0.362 52 H C -0.499 174.716 175.328 -0.188 0.000 1.114 52 H CA -0.830 54.885 56.048 -0.555 0.000 1.208 52 H CB 0.916 29.932 29.762 -1.243 0.000 1.727 52 H HN 0.398 nan 8.280 nan 0.000 0.534 53 S N 2.054 117.753 115.700 -0.002 0.000 2.587 53 S HA 0.064 4.534 4.470 0.000 0.000 0.260 53 S C -0.162 174.433 174.600 -0.009 0.000 1.353 53 S CA -0.565 57.657 58.200 0.035 0.000 0.995 53 S CB 0.423 63.718 63.200 0.158 0.000 0.912 53 S HN 0.717 nan 8.310 nan 0.000 0.568 54 D N 0.665 121.063 120.400 -0.003 0.000 2.345 54 D HA 0.198 4.838 4.640 0.000 0.000 0.247 54 D C -0.011 176.321 176.300 0.052 0.000 1.108 54 D CA -0.363 53.647 54.000 0.018 0.000 0.894 54 D CB 0.512 41.309 40.800 -0.004 0.000 1.203 54 D HN 0.507 nan 8.370 nan 0.000 0.430 55 L N 2.001 123.269 121.223 0.075 0.000 2.562 55 L HA 0.088 4.429 4.340 0.000 0.000 0.271 55 L C 0.128 177.003 176.870 0.008 0.000 1.167 55 L CA 0.932 55.803 54.840 0.051 0.000 0.917 55 L CB -0.019 42.060 42.059 0.034 0.000 1.187 55 L HN 0.198 nan 8.230 nan 0.000 0.482 56 S N 4.059 119.644 115.700 -0.192 0.000 2.740 56 S HA 0.887 5.357 4.470 0.000 0.000 0.300 56 S C -1.114 173.264 174.600 -0.369 0.000 1.147 56 S CA -0.540 57.455 58.200 -0.342 0.000 0.871 56 S CB 1.012 63.895 63.200 -0.529 0.000 1.173 56 S HN 0.486 nan 8.310 nan 0.000 0.510 57 F N 0.178 119.957 119.950 -0.284 0.000 2.619 57 F HA 0.768 5.295 4.527 0.000 0.000 0.308 57 F C -0.153 175.690 175.800 0.071 0.000 1.097 57 F CA -0.936 56.969 58.000 -0.158 0.000 0.953 57 F CB 0.782 39.592 39.000 -0.317 0.000 1.287 57 F HN 0.503 nan 8.300 nan 0.000 0.446 58 S N 1.090 116.980 115.700 0.317 0.000 2.686 58 S HA 0.299 4.769 4.470 0.000 0.000 0.270 58 S C 1.100 175.658 174.600 -0.071 0.000 1.194 58 S CA -0.259 58.011 58.200 0.116 0.000 0.990 58 S CB 1.396 64.645 63.200 0.082 0.000 1.029 58 S HN 1.037 nan 8.310 nan 0.000 0.560 59 K N 0.910 121.192 120.400 -0.196 0.000 2.059 59 K HA -0.240 4.080 4.320 0.000 0.000 0.212 59 K C 1.059 177.256 176.600 -0.672 0.000 1.050 59 K CA 2.243 58.287 56.287 -0.406 0.000 0.927 59 K CB -0.811 31.528 32.500 -0.268 0.000 0.714 59 K HN 0.826 nan 8.250 nan 0.000 0.447 60 D N -1.512 118.657 120.400 -0.385 0.000 2.358 60 D HA -0.157 4.484 4.640 0.000 0.000 0.241 60 D C -0.196 175.967 176.300 -0.229 0.000 1.094 60 D CA 0.463 54.274 54.000 -0.315 0.000 0.907 60 D CB -0.743 39.995 40.800 -0.103 0.000 0.893 60 D HN 0.604 nan 8.370 nan 0.000 0.528 61 W N -0.759 120.520 121.300 -0.034 0.000 1.828 61 W HA -0.255 4.405 4.660 0.000 0.000 0.253 61 W C -0.090 176.243 176.519 -0.310 0.000 1.019 61 W CA 0.274 57.495 57.345 -0.206 0.000 0.447 61 W CB -2.555 26.728 29.460 -0.294 0.000 2.033 61 W HN -0.100 nan 8.180 nan 0.000 1.268 62 S N 1.231 116.917 115.700 -0.023 0.000 2.531 62 S HA 0.393 4.863 4.470 0.000 0.000 0.279 62 S C -0.061 174.437 174.600 -0.170 0.000 1.305 62 S CA -0.436 57.731 58.200 -0.056 0.000 1.058 62 S CB 0.359 63.563 63.200 0.007 0.000 0.899 62 S HN 0.039 nan 8.310 nan 0.000 0.493 63 F N 2.490 122.278 119.950 -0.270 0.000 2.382 63 F HA 0.494 5.021 4.527 0.000 0.000 0.331 63 F C 0.294 175.623 175.800 -0.784 0.000 1.121 63 F CA -0.600 57.042 58.000 -0.596 0.000 1.183 63 F CB 0.516 38.971 39.000 -0.908 0.000 1.207 63 F HN 0.606 nan 8.300 nan 0.000 0.555 64 Y N 0.165 120.400 120.300 -0.108 0.000 2.519 64 Y HA 0.799 5.349 4.550 0.000 0.000 0.336 64 Y C -2.078 174.048 175.900 0.377 0.000 1.089 64 Y CA -1.781 56.400 58.100 0.135 0.000 1.025 64 Y CB 0.808 39.355 38.460 0.145 0.000 1.318 64 Y HN 0.473 nan 8.280 nan 0.000 0.452 65 L N 3.655 125.282 121.223 0.673 0.000 2.359 65 L HA 0.687 5.027 4.340 0.000 0.000 0.256 65 L C -1.686 175.548 176.870 0.606 0.000 1.026 65 L CA -1.286 53.885 54.840 0.553 0.000 0.828 65 L CB 2.606 44.985 42.059 0.533 0.000 1.406 65 L HN 0.723 nan 8.230 nan 0.000 0.413 66 L N 1.272 122.771 121.223 0.460 0.000 2.406 66 L HA 0.530 4.870 4.340 0.000 0.000 0.270 66 L C -1.628 175.471 176.870 0.382 0.000 0.982 66 L CA -0.021 55.111 54.840 0.486 0.000 0.843 66 L CB 1.043 43.332 42.059 0.385 0.000 1.225 66 L HN 0.255 nan 8.230 nan 0.000 0.412 67 Y N 5.270 125.760 120.300 0.317 0.000 2.361 67 Y HA 0.680 5.231 4.550 0.001 0.000 0.332 67 Y C -0.524 175.506 175.900 0.217 0.000 1.101 67 Y CA -0.145 58.073 58.100 0.198 0.000 1.137 67 Y CB 1.528 40.031 38.460 0.072 0.000 1.207 67 Y HN 0.589 nan 8.280 nan 0.000 0.463 68 Y N -1.075 119.318 120.300 0.155 0.000 2.609 68 Y HA 0.770 5.320 4.550 0.000 0.000 0.336 68 Y C -0.966 175.002 175.900 0.114 0.000 1.129 68 Y CA -1.382 56.772 58.100 0.090 0.000 1.040 68 Y CB 1.651 40.172 38.460 0.101 0.000 1.310 68 Y HN 0.521 nan 8.280 nan 0.000 0.460 69 T N 0.693 115.330 114.554 0.138 0.000 2.894 69 T HA 0.289 4.639 4.350 0.000 0.000 0.309 69 T C -1.804 172.854 174.700 -0.070 0.000 1.208 69 T CA -0.698 61.418 62.100 0.027 0.000 1.016 69 T CB 1.760 70.608 68.868 -0.033 0.000 1.192 69 T HN 0.878 nan 8.240 nan 0.000 0.491 70 E N 2.507 122.547 120.200 -0.266 0.000 2.259 70 E HA 0.522 4.872 4.350 0.000 0.000 0.281 70 E C -0.888 175.593 176.600 -0.197 0.000 1.037 70 E CA -0.514 55.507 56.400 -0.632 0.000 0.854 70 E CB 0.381 29.684 29.700 -0.662 0.000 1.051 70 E HN 0.429 nan 8.360 nan 0.000 0.409 71 F N 0.904 120.587 119.950 -0.445 0.000 2.675 71 F HA 0.639 5.167 4.527 0.000 0.000 0.324 71 F C -1.280 174.361 175.800 -0.264 0.000 1.106 71 F CA -1.131 56.678 58.000 -0.319 0.000 0.970 71 F CB 1.532 40.224 39.000 -0.513 0.000 1.385 71 F HN 0.099 nan 8.300 nan 0.000 0.489 72 T N 2.805 117.047 114.554 -0.520 0.000 2.906 72 T HA 0.459 4.810 4.350 0.000 0.000 0.302 72 T C -2.840 171.639 174.700 -0.369 0.000 1.002 72 T CA -1.082 60.705 62.100 -0.521 0.000 0.988 72 T CB 1.439 70.196 68.868 -0.186 0.000 0.972 72 T HN 0.354 nan 8.240 nan 0.000 0.447 73 P HA 0.325 nan 4.420 nan 0.000 0.269 73 P C -0.334 177.059 177.300 0.154 0.000 1.211 73 P CA 0.069 63.197 63.100 0.047 0.000 0.781 73 P CB 0.545 32.315 31.700 0.116 0.000 0.877 74 T N -0.337 114.384 114.554 0.279 0.000 2.718 74 T HA 0.148 4.499 4.350 0.000 0.000 0.306 74 T C 0.485 175.294 174.700 0.181 0.000 1.485 74 T CA -0.618 61.594 62.100 0.188 0.000 0.997 74 T CB 1.330 70.307 68.868 0.182 0.000 1.504 74 T HN 0.213 nan 8.240 nan 0.000 0.497 75 E N 1.197 121.466 120.200 0.115 0.000 2.016 75 E HA -0.081 4.269 4.350 0.000 0.000 0.190 75 E C 2.128 178.781 176.600 0.090 0.000 0.985 75 E CA 1.259 57.712 56.400 0.087 0.000 0.802 75 E CB -0.124 29.610 29.700 0.055 0.000 0.762 75 E HN 0.684 nan 8.360 nan 0.000 0.448 76 K N 0.784 121.231 120.400 0.078 0.000 2.057 76 K HA -0.036 4.285 4.320 0.000 0.000 0.206 76 K C 0.273 176.917 176.600 0.073 0.000 1.050 76 K CA 0.699 57.022 56.287 0.061 0.000 0.935 76 K CB -0.317 32.208 32.500 0.040 0.000 0.715 76 K HN -0.101 nan 8.250 nan 0.000 0.439 77 D N 3.732 124.195 120.400 0.106 0.000 2.472 77 D HA -0.020 4.620 4.640 0.000 0.000 0.248 77 D C -0.305 176.092 176.300 0.162 0.000 1.174 77 D CA 0.616 54.664 54.000 0.080 0.000 0.883 77 D CB 0.693 41.575 40.800 0.138 0.000 1.149 77 D HN 0.394 nan 8.370 nan 0.000 0.488 78 E N 1.913 122.121 120.200 0.013 0.000 2.183 78 E HA 0.478 4.828 4.350 0.000 0.000 0.271 78 E C -1.054 175.558 176.600 0.020 0.000 0.919 78 E CA -0.857 55.623 56.400 0.133 0.000 0.781 78 E CB 1.135 30.879 29.700 0.073 0.000 1.140 78 E HN 0.249 nan 8.360 nan 0.000 0.402 79 Y N 1.014 121.480 120.300 0.277 0.000 2.485 79 Y HA 0.743 5.293 4.550 0.000 0.000 0.345 79 Y C 0.057 176.055 175.900 0.164 0.000 0.998 79 Y CA -0.744 57.455 58.100 0.165 0.000 1.059 79 Y CB 2.462 40.938 38.460 0.026 0.000 1.234 79 Y HN 0.841 nan 8.280 nan 0.000 0.461 80 A N 0.406 123.353 122.820 0.211 0.000 2.567 80 A HA 0.750 5.070 4.320 0.000 0.000 0.289 80 A C -1.818 175.805 177.584 0.064 0.000 1.177 80 A CA -0.758 51.362 52.037 0.139 0.000 0.694 80 A CB 1.275 20.330 19.000 0.091 0.000 1.292 80 A HN 0.841 nan 8.150 nan 0.000 0.425 81 c N 0.432 119.056 118.600 0.041 0.000 2.396 81 c HA 0.791 5.362 4.570 0.000 0.000 0.321 81 c C -0.110 173.963 174.090 -0.029 0.000 1.233 81 c CA -0.487 55.838 56.329 -0.008 0.000 1.440 81 c CB 0.319 42.827 42.510 -0.004 0.000 2.110 81 c HN 0.884 nan 8.230 nan 0.000 0.473 82 R N 4.560 125.022 120.500 -0.063 0.000 2.255 82 R HA 0.733 5.073 4.340 0.000 0.000 0.326 82 R C -1.538 174.690 176.300 -0.121 0.000 0.986 82 R CA -0.253 55.803 56.100 -0.073 0.000 0.847 82 R CB 1.062 31.322 30.300 -0.068 0.000 1.111 82 R HN 0.649 nan 8.270 nan 0.000 0.452 83 V N 4.858 124.708 119.914 -0.107 0.000 2.443 83 V HA 0.297 4.417 4.120 0.000 0.000 0.293 83 V C -0.675 175.357 176.094 -0.103 0.000 1.021 83 V CA -0.862 61.350 62.300 -0.147 0.000 0.848 83 V CB 1.576 33.309 31.823 -0.151 0.000 0.998 83 V HN 0.822 nan 8.190 nan 0.000 0.424 84 N N 2.768 121.404 118.700 -0.106 0.000 2.362 84 N HA 0.559 5.300 4.740 0.000 0.000 0.298 84 N C -1.058 174.449 175.510 -0.004 0.000 1.048 84 N CA -0.538 52.482 53.050 -0.050 0.000 0.858 84 N CB 1.214 39.667 38.487 -0.056 0.000 1.218 84 N HN 0.873 nan 8.380 nan 0.000 0.488 85 H N 2.345 121.358 119.070 -0.095 0.000 3.016 85 H HA 0.140 4.696 4.556 0.000 0.000 0.362 85 H C 0.433 175.743 175.328 -0.030 0.000 1.233 85 H CA -0.750 55.251 56.048 -0.078 0.000 1.124 85 H CB 1.843 31.558 29.762 -0.078 0.000 1.850 85 H HN 0.394 nan 8.280 nan 0.000 0.549 86 V N 2.548 122.151 119.914 -0.520 0.000 2.278 86 V HA -0.282 3.839 4.120 0.000 0.000 0.251 86 V C 1.993 177.992 176.094 -0.157 0.000 1.062 86 V CA 3.213 65.321 62.300 -0.319 0.000 1.038 86 V CB -0.715 30.900 31.823 -0.347 0.000 0.646 86 V HN 0.951 nan 8.190 nan 0.000 0.447 87 T N -1.197 113.296 114.554 -0.102 0.000 3.155 87 T HA 0.122 4.472 4.350 0.000 0.000 0.264 87 T C 0.480 175.225 174.700 0.075 0.000 1.160 87 T CA 0.333 62.472 62.100 0.065 0.000 1.075 87 T CB -0.725 68.259 68.868 0.193 0.000 0.921 87 T HN 0.422 nan 8.240 nan 0.000 0.533 88 L N 2.143 123.399 121.223 0.054 0.000 2.298 88 L HA 0.381 4.721 4.340 0.000 0.000 0.284 88 L C 1.579 178.457 176.870 0.012 0.000 1.013 88 L CA -0.756 54.109 54.840 0.041 0.000 0.824 88 L CB 1.612 43.699 42.059 0.046 0.000 1.221 88 L HN 0.151 nan 8.230 nan 0.000 0.418 89 S N 1.864 117.570 115.700 0.011 0.000 2.383 89 S HA -0.078 4.393 4.470 0.000 0.000 0.229 89 S C 0.739 175.337 174.600 -0.003 0.000 1.030 89 S CA 0.714 58.915 58.200 0.002 0.000 1.002 89 S CB 0.003 63.206 63.200 0.004 0.000 0.829 89 S HN 0.666 nan 8.310 nan 0.000 0.467 90 Q N 1.042 120.842 119.800 -0.000 0.000 2.423 90 Q HA 0.535 4.875 4.340 0.000 0.000 0.278 90 Q C -3.030 172.967 176.000 -0.006 0.000 1.097 90 Q CA -2.400 53.400 55.803 -0.005 0.000 0.809 90 Q CB 1.723 30.459 28.738 -0.004 0.000 1.391 90 Q HN 0.192 nan 8.270 nan 0.000 0.428 91 P HA 0.097 nan 4.420 nan 0.000 0.268 91 P C -0.620 176.671 177.300 -0.016 0.000 1.205 91 P CA 0.014 63.102 63.100 -0.021 0.000 0.771 91 P CB 1.004 32.685 31.700 -0.033 0.000 0.858 92 K N 2.723 123.112 120.400 -0.018 0.000 2.174 92 K HA 0.513 4.833 4.320 0.000 0.000 0.275 92 K C -0.009 176.582 176.600 -0.015 0.000 1.015 92 K CA -0.607 55.674 56.287 -0.010 0.000 0.933 92 K CB 0.844 33.340 32.500 -0.006 0.000 1.025 92 K HN 0.480 nan 8.250 nan 0.000 0.463 93 I N 2.778 123.347 120.570 -0.002 0.000 2.468 93 I HA 0.164 4.334 4.170 0.000 0.000 0.284 93 I C -0.825 175.306 176.117 0.024 0.000 1.038 93 I CA -0.934 60.368 61.300 0.004 0.000 1.083 93 I CB 1.918 39.920 38.000 0.004 0.000 1.223 93 I HN 0.170 nan 8.210 nan 0.000 0.443 94 V N 6.642 126.577 119.914 0.036 0.000 2.394 94 V HA 0.359 4.480 4.120 0.000 0.000 0.282 94 V C 0.236 176.385 176.094 0.092 0.000 1.031 94 V CA -0.838 61.499 62.300 0.062 0.000 0.881 94 V CB 1.746 33.614 31.823 0.074 0.000 0.982 94 V HN 0.513 nan 8.190 nan 0.000 0.451 95 K N 3.213 123.671 120.400 0.097 0.000 2.218 95 K HA 0.153 4.473 4.320 0.000 0.000 0.276 95 K C -0.508 176.207 176.600 0.192 0.000 1.022 95 K CA -0.389 55.977 56.287 0.132 0.000 0.946 95 K CB 1.255 33.806 32.500 0.085 0.000 1.000 95 K HN 0.734 nan 8.250 nan 0.000 0.468 96 W N 4.038 125.371 121.300 0.055 0.000 2.345 96 W HA 0.084 4.744 4.660 0.001 0.000 0.308 96 W C -0.524 176.040 176.519 0.075 0.000 1.273 96 W CA -0.423 56.953 57.345 0.052 0.000 1.243 96 W CB 0.413 29.873 29.460 -0.000 0.000 1.260 96 W HN 0.411 nan 8.180 nan 0.000 0.509 97 D N 5.880 126.081 120.400 -0.332 0.000 2.392 97 D HA 0.122 4.763 4.640 0.000 0.000 0.228 97 D C 1.637 177.535 176.300 -0.670 0.000 1.074 97 D CA -0.504 53.221 54.000 -0.458 0.000 0.838 97 D CB 0.980 41.682 40.800 -0.163 0.000 1.067 97 D HN 0.662 nan 8.370 nan 0.000 0.511 98 R N 2.266 122.150 120.500 -1.027 0.000 2.332 98 R HA -0.131 4.209 4.340 0.000 0.000 0.239 98 R C 0.174 176.411 176.300 -0.104 0.000 1.160 98 R CA 1.028 56.780 56.100 -0.579 0.000 1.020 98 R CB 0.081 30.105 30.300 -0.459 0.000 0.859 98 R HN 0.232 nan 8.270 nan 0.000 0.478 99 D N -0.146 120.186 120.400 -0.114 0.000 2.538 99 D HA 0.287 4.927 4.640 0.000 0.000 0.231 99 D C -0.198 176.110 176.300 0.012 0.000 1.229 99 D CA 0.028 54.018 54.000 -0.016 0.000 0.828 99 D CB 0.452 41.235 40.800 -0.028 0.000 1.035 99 D HN 0.218 nan 8.370 nan 0.000 0.495 100 M N 0.000 119.622 119.600 0.037 0.000 2.572 100 M HA 0.000 4.480 4.480 0.000 0.000 0.227 100 M CA 0.000 55.339 55.300 0.064 0.000 0.988 100 M CB 0.000 32.625 32.600 0.042 0.000 1.302 100 M HN 0.000 nan 8.290 nan 0.000 0.411