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 1cwe_1_C DATA FIRST_RESID 3 DATA SEQUENCE GSWFFKNLSR KDAERQLLAP GNTHGSFLIR ESESTAGSFS LSVRDFDQNQ DATA SEQUENCE GEVVKHYKIR NLDNGGFYIS PRITFPGLHE LVRHYTNASD GLCTRLSR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.581 174.900 -0.532 0.000 0.946 3 G CA 0.000 44.816 45.100 -0.473 0.000 0.502 4 S N -0.676 114.864 115.700 -0.268 0.000 3.668 4 S HA -0.324 4.146 4.470 -0.000 0.000 0.536 4 S C 1.713 176.297 174.600 -0.027 0.000 0.946 4 S CA 3.234 61.377 58.200 -0.094 0.000 3.397 4 S CB -1.402 61.772 63.200 -0.043 0.000 2.325 4 S HN 1.429 nan 8.310 nan 0.000 0.495 5 W N 0.172 121.382 121.300 -0.149 0.000 2.872 5 W HA 0.502 5.162 4.660 -0.000 0.000 0.266 5 W C 0.564 177.015 176.519 -0.114 0.000 1.276 5 W CA -0.390 56.831 57.345 -0.205 0.000 1.471 5 W CB -0.389 28.802 29.460 -0.448 0.000 1.071 5 W HN 0.278 nan 8.180 nan 0.000 0.619 6 F N 2.468 122.045 119.950 -0.622 0.000 2.411 6 F HA 0.503 5.029 4.527 -0.000 0.000 0.350 6 F C -1.243 174.204 175.800 -0.588 0.000 1.114 6 F CA -1.287 56.452 58.000 -0.434 0.000 1.135 6 F CB 0.478 39.067 39.000 -0.685 0.000 1.120 6 F HN -0.315 nan 8.300 nan 0.000 0.495 7 F N 5.027 124.451 119.950 -0.876 0.000 2.547 7 F HA 0.464 4.991 4.527 -0.001 0.000 0.316 7 F C -0.324 175.081 175.800 -0.657 0.000 1.121 7 F CA -0.932 56.732 58.000 -0.561 0.000 0.911 7 F CB 1.982 40.815 39.000 -0.279 0.000 1.179 7 F HN 0.265 nan 8.300 nan 0.000 0.443 8 K N 2.204 122.466 120.400 -0.230 0.000 2.156 8 K HA 0.364 4.684 4.320 -0.000 0.000 0.254 8 K C -0.477 176.112 176.600 -0.018 0.000 0.950 8 K CA -0.737 55.484 56.287 -0.109 0.000 0.849 8 K CB 1.107 33.618 32.500 0.018 0.000 1.100 8 K HN 0.688 nan 8.250 nan 0.000 0.434 9 N N 1.164 119.850 118.700 -0.024 0.000 2.746 9 N HA -0.211 4.529 4.740 -0.000 0.000 0.250 9 N C -1.431 174.069 175.510 -0.017 0.000 1.055 9 N CA 0.519 53.559 53.050 -0.016 0.000 0.699 9 N CB -0.961 37.525 38.487 -0.002 0.000 0.919 9 N HN 0.297 nan 8.380 nan 0.000 0.548 10 L N 0.739 121.943 121.223 -0.032 0.000 2.406 10 L HA 0.376 4.716 4.340 -0.000 0.000 0.270 10 L C 0.561 177.393 176.870 -0.064 0.000 0.982 10 L CA -0.481 54.328 54.840 -0.052 0.000 0.843 10 L CB 1.639 43.660 42.059 -0.063 0.000 1.225 10 L HN 0.290 nan 8.230 nan 0.000 0.412 11 S N 3.590 119.248 115.700 -0.070 0.000 2.626 11 S HA 0.286 4.756 4.470 -0.000 0.000 0.257 11 S C 1.349 175.882 174.600 -0.111 0.000 1.288 11 S CA 0.005 58.155 58.200 -0.084 0.000 0.980 11 S CB 0.679 63.833 63.200 -0.076 0.000 0.975 11 S HN 0.733 nan 8.310 nan 0.000 0.577 12 R N 1.038 121.440 120.500 -0.163 0.000 2.080 12 R HA -0.163 4.177 4.340 -0.000 0.000 0.236 12 R C 2.319 178.525 176.300 -0.157 0.000 1.137 12 R CA 1.970 57.902 56.100 -0.280 0.000 0.943 12 R CB -0.512 29.558 30.300 -0.384 0.000 0.846 12 R HN 0.830 nan 8.270 nan 0.000 0.431 13 K N -0.192 120.143 120.400 -0.108 0.000 2.211 13 K HA -0.132 4.187 4.320 -0.000 0.000 0.203 13 K C 0.955 177.521 176.600 -0.057 0.000 1.050 13 K CA 1.822 58.072 56.287 -0.062 0.000 0.945 13 K CB 0.093 32.560 32.500 -0.055 0.000 0.732 13 K HN 0.275 nan 8.250 nan 0.000 0.451 14 D N 0.389 120.744 120.400 -0.074 0.000 2.194 14 D HA -0.049 4.591 4.640 -0.000 0.000 0.204 14 D C 1.754 177.989 176.300 -0.109 0.000 0.964 14 D CA 1.009 54.957 54.000 -0.086 0.000 0.846 14 D CB 0.107 40.852 40.800 -0.092 0.000 0.962 14 D HN 0.355 nan 8.370 nan 0.000 0.490 15 A N 1.420 124.185 122.820 -0.090 0.000 1.872 15 A HA -0.167 4.153 4.320 -0.000 0.000 0.214 15 A C 2.068 179.633 177.584 -0.030 0.000 1.187 15 A CA 1.114 53.101 52.037 -0.083 0.000 0.614 15 A CB -0.428 18.576 19.000 0.007 0.000 0.826 15 A HN 0.126 nan 8.150 nan 0.000 0.442 16 E N -0.249 119.969 120.200 0.030 0.000 2.058 16 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 16 E C 2.310 178.899 176.600 -0.018 0.000 0.997 16 E CA 1.303 57.723 56.400 0.035 0.000 0.801 16 E CB -0.242 29.497 29.700 0.065 0.000 0.746 16 E HN 0.496 nan 8.360 nan 0.000 0.450 17 R N 0.530 121.007 120.500 -0.038 0.000 2.096 17 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 17 R C 2.449 178.708 176.300 -0.068 0.000 1.127 17 R CA 1.519 57.589 56.100 -0.050 0.000 0.968 17 R CB -0.270 29.997 30.300 -0.055 0.000 0.861 17 R HN 0.231 nan 8.270 nan 0.000 0.440 18 Q N 0.975 120.715 119.800 -0.101 0.000 2.049 18 Q HA -0.067 4.272 4.340 -0.000 0.000 0.198 18 Q C 2.105 178.043 176.000 -0.104 0.000 0.971 18 Q CA 1.099 56.820 55.803 -0.136 0.000 0.833 18 Q CB 0.012 28.602 28.738 -0.248 0.000 0.896 18 Q HN 0.282 nan 8.270 nan 0.000 0.434 19 L N 0.152 121.324 121.223 -0.084 0.000 2.056 19 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 19 L C 2.081 178.927 176.870 -0.040 0.000 1.078 19 L CA 0.815 55.624 54.840 -0.052 0.000 0.749 19 L CB -0.277 41.766 42.059 -0.027 0.000 0.901 19 L HN 0.327 nan 8.230 nan 0.000 0.433 20 L N -0.102 121.098 121.223 -0.038 0.000 2.622 20 L HA 0.028 4.368 4.340 -0.000 0.000 0.233 20 L C 1.229 178.079 176.870 -0.035 0.000 1.156 20 L CA -0.558 54.261 54.840 -0.034 0.000 0.866 20 L CB -0.633 41.408 42.059 -0.029 0.000 0.980 20 L HN 0.152 nan 8.230 nan 0.000 0.448 21 A N 0.011 122.807 122.820 -0.039 0.000 2.332 21 A HA 0.294 4.614 4.320 -0.000 0.000 0.258 21 A C -1.267 176.300 177.584 -0.029 0.000 1.087 21 A CA -1.102 50.915 52.037 -0.034 0.000 0.802 21 A CB 0.008 18.985 19.000 -0.039 0.000 1.042 21 A HN -0.034 nan 8.150 nan 0.000 0.489 22 P HA -0.247 nan 4.420 nan 0.000 0.221 22 P C 1.461 178.752 177.300 -0.016 0.000 1.160 22 P CA 2.580 65.670 63.100 -0.017 0.000 0.933 22 P CB 0.040 31.733 31.700 -0.012 0.000 0.793 23 G N -2.248 106.545 108.800 -0.012 0.000 2.848 23 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.208 23 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.208 23 G C 0.617 175.512 174.900 -0.007 0.000 1.152 23 G CA 0.005 45.101 45.100 -0.006 0.000 0.789 23 G HN 0.283 nan 8.290 nan 0.000 0.531 24 N N 0.750 119.440 118.700 -0.018 0.000 2.493 24 N HA 0.406 5.146 4.740 -0.000 0.000 0.275 24 N C 0.325 175.807 175.510 -0.048 0.000 1.186 24 N CA 0.240 53.279 53.050 -0.019 0.000 0.978 24 N CB 1.576 40.050 38.487 -0.022 0.000 1.184 24 N HN 0.252 nan 8.380 nan 0.000 0.487 25 T N -2.621 111.907 114.554 -0.044 0.000 2.742 25 T HA 0.383 4.733 4.350 -0.000 0.000 0.282 25 T C -0.273 174.367 174.700 -0.100 0.000 1.025 25 T CA -0.726 61.311 62.100 -0.104 0.000 1.020 25 T CB 0.426 69.283 68.868 -0.019 0.000 1.317 25 T HN 0.406 nan 8.240 nan 0.000 0.538 26 H N -0.484 118.617 119.070 0.053 0.000 2.897 26 H HA 0.428 4.984 4.556 0.000 0.000 0.347 26 H C 1.709 177.069 175.328 0.053 0.000 1.068 26 H CA 1.367 57.449 56.048 0.058 0.000 1.426 26 H CB 0.212 30.002 29.762 0.046 0.000 1.410 26 H HN 1.209 nan 8.280 nan 0.000 0.597 27 G N 1.646 110.551 108.800 0.174 0.000 2.241 27 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.244 27 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.244 27 G C 0.498 175.506 174.900 0.180 0.000 0.998 27 G CA 0.128 45.299 45.100 0.117 0.000 0.621 27 G HN 0.647 nan 8.290 nan 0.000 0.519 28 S N 1.187 116.989 115.700 0.170 0.000 2.537 28 S HA 0.574 5.044 4.470 -0.000 0.000 0.286 28 S C -0.053 174.709 174.600 0.270 0.000 1.299 28 S CA 0.715 59.034 58.200 0.199 0.000 1.067 28 S CB 0.144 63.395 63.200 0.085 0.000 0.864 28 S HN 1.305 nan 8.310 nan 0.000 0.494 29 F N 2.157 122.129 119.950 0.037 0.000 2.726 29 F HA 0.886 5.413 4.527 0.000 0.000 0.324 29 F C -1.666 174.203 175.800 0.114 0.000 1.140 29 F CA -1.857 56.168 58.000 0.043 0.000 0.964 29 F CB 0.719 39.717 39.000 -0.003 0.000 1.399 29 F HN 0.386 nan 8.300 nan 0.000 0.491 30 L N 0.238 121.383 121.223 -0.130 0.000 2.612 30 L HA 0.672 5.012 4.340 -0.000 0.000 0.256 30 L C -1.942 175.039 176.870 0.186 0.000 0.949 30 L CA -1.027 53.765 54.840 -0.080 0.000 0.867 30 L CB 1.676 43.761 42.059 0.042 0.000 1.417 30 L HN 0.631 nan 8.230 nan 0.000 0.414 31 I N 2.182 122.941 120.570 0.315 0.000 2.336 31 I HA 0.589 4.759 4.170 -0.000 0.000 0.292 31 I C -0.076 176.143 176.117 0.170 0.000 0.991 31 I CA -0.318 61.183 61.300 0.335 0.000 1.227 31 I CB 1.552 39.873 38.000 0.535 0.000 1.366 31 I HN 0.890 nan 8.210 nan 0.000 0.466 32 R N 3.720 124.310 120.500 0.149 0.000 2.670 32 R HA 0.670 5.010 4.340 -0.000 0.000 0.289 32 R C -0.717 175.633 176.300 0.083 0.000 0.965 32 R CA -0.878 55.227 56.100 0.009 0.000 0.899 32 R CB 2.276 32.591 30.300 0.024 0.000 1.173 32 R HN 0.567 nan 8.270 nan 0.000 0.456 33 E N 1.880 122.048 120.200 -0.054 0.000 2.216 33 E HA 0.139 4.489 4.350 -0.000 0.000 0.279 33 E C -0.771 175.764 176.600 -0.110 0.000 0.997 33 E CA -0.648 55.710 56.400 -0.069 0.000 0.817 33 E CB 1.680 31.384 29.700 0.006 0.000 1.096 33 E HN 0.575 nan 8.360 nan 0.000 0.393 34 S N 2.643 118.246 115.700 -0.162 0.000 2.549 34 S HA -0.059 4.411 4.470 -0.000 0.000 0.286 34 S C 0.885 175.433 174.600 -0.087 0.000 1.314 34 S CA 0.133 58.267 58.200 -0.109 0.000 1.062 34 S CB 0.939 64.070 63.200 -0.114 0.000 0.865 34 S HN 0.747 nan 8.310 nan 0.000 0.498 35 E N 2.579 122.744 120.200 -0.058 0.000 2.060 35 E HA -0.076 4.274 4.350 -0.000 0.000 0.189 35 E C 1.806 178.385 176.600 -0.035 0.000 0.974 35 E CA 1.097 57.473 56.400 -0.040 0.000 0.808 35 E CB -0.172 29.510 29.700 -0.030 0.000 0.768 35 E HN 0.812 nan 8.360 nan 0.000 0.453 36 S N -0.748 114.931 115.700 -0.035 0.000 2.522 36 S HA 0.005 4.474 4.470 -0.000 0.000 0.227 36 S C 0.438 175.020 174.600 -0.030 0.000 0.986 36 S CA 0.350 58.534 58.200 -0.028 0.000 0.929 36 S CB 0.279 63.464 63.200 -0.025 0.000 0.769 36 S HN 0.046 nan 8.310 nan 0.000 0.529 37 T N 2.042 116.569 114.554 -0.045 0.000 3.176 37 T HA 0.658 5.008 4.350 -0.000 0.000 0.337 37 T C -0.315 174.333 174.700 -0.086 0.000 0.957 37 T CA -0.484 61.587 62.100 -0.049 0.000 1.092 37 T CB 1.126 69.968 68.868 -0.044 0.000 1.018 37 T HN 0.440 nan 8.240 nan 0.000 0.473 38 A N 1.266 124.045 122.820 -0.069 0.000 2.462 38 A HA 0.639 4.958 4.320 -0.000 0.000 0.243 38 A C 1.540 179.050 177.584 -0.124 0.000 1.076 38 A CA 0.603 52.581 52.037 -0.098 0.000 0.773 38 A CB -0.499 18.484 19.000 -0.028 0.000 1.010 38 A HN 1.880 nan 8.150 nan 0.000 0.493 39 G N 0.332 108.966 108.800 -0.277 0.000 2.143 39 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.249 39 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.249 39 G C 0.350 175.121 174.900 -0.214 0.000 0.981 39 G CA 0.535 45.526 45.100 -0.181 0.000 0.665 39 G HN 1.571 nan 8.290 nan 0.000 0.528 40 S N 0.110 115.570 115.700 -0.400 0.000 2.594 40 S HA 0.779 5.249 4.470 -0.000 0.000 0.322 40 S C -0.223 174.218 174.600 -0.265 0.000 1.085 40 S CA -0.672 57.436 58.200 -0.152 0.000 1.116 40 S CB 0.187 63.339 63.200 -0.080 0.000 0.979 40 S HN 0.315 nan 8.310 nan 0.000 0.465 41 F N 2.001 122.014 119.950 0.105 0.000 2.483 41 F HA 0.654 5.180 4.527 -0.000 0.000 0.329 41 F C 0.857 176.696 175.800 0.066 0.000 1.064 41 F CA -0.689 57.361 58.000 0.083 0.000 0.986 41 F CB 1.962 40.996 39.000 0.057 0.000 1.218 41 F HN 0.307 nan 8.300 nan 0.000 0.484 42 S N 1.654 117.533 115.700 0.297 0.000 2.571 42 S HA 0.524 4.994 4.470 -0.000 0.000 0.284 42 S C -1.610 173.125 174.600 0.224 0.000 1.128 42 S CA -0.529 57.797 58.200 0.209 0.000 0.970 42 S CB 1.761 65.048 63.200 0.144 0.000 1.039 42 S HN 0.481 nan 8.310 nan 0.000 0.485 43 L N 3.174 124.529 121.223 0.221 0.000 2.292 43 L HA 0.682 5.022 4.340 -0.000 0.000 0.284 43 L C -0.434 176.609 176.870 0.289 0.000 1.065 43 L CA 0.448 55.426 54.840 0.230 0.000 0.806 43 L CB 1.256 43.387 42.059 0.120 0.000 1.175 43 L HN 0.550 nan 8.230 nan 0.000 0.431 44 S N 3.993 119.853 115.700 0.267 0.000 2.552 44 S HA 0.756 5.225 4.470 -0.000 0.000 0.314 44 S C -0.970 173.727 174.600 0.162 0.000 1.099 44 S CA -0.591 57.725 58.200 0.193 0.000 1.070 44 S CB 1.370 64.711 63.200 0.235 0.000 0.998 44 S HN 0.472 nan 8.310 nan 0.000 0.474 45 V N 2.793 122.763 119.914 0.094 0.000 2.680 45 V HA 0.589 4.709 4.120 -0.000 0.000 0.309 45 V C 0.139 176.264 176.094 0.052 0.000 1.052 45 V CA -1.163 61.216 62.300 0.131 0.000 0.908 45 V CB 1.633 33.546 31.823 0.149 0.000 1.001 45 V HN 0.758 nan 8.190 nan 0.000 0.431 46 R N 1.998 122.544 120.500 0.077 0.000 2.298 46 R HA 0.469 4.808 4.340 -0.000 0.000 0.310 46 R C -1.183 175.196 176.300 0.131 0.000 1.068 46 R CA 0.072 56.205 56.100 0.054 0.000 0.957 46 R CB 0.959 31.271 30.300 0.021 0.000 1.003 46 R HN 0.995 nan 8.270 nan 0.000 0.454 47 D N 2.076 122.576 120.400 0.166 0.000 2.867 47 D HA 0.356 4.996 4.640 -0.000 0.000 0.308 47 D C -1.804 174.750 176.300 0.422 0.000 1.202 47 D CA -0.427 53.764 54.000 0.319 0.000 1.035 47 D CB 1.046 41.949 40.800 0.172 0.000 1.427 47 D HN 0.293 nan 8.370 nan 0.000 0.570 48 F N 0.758 120.806 119.950 0.164 0.000 2.529 48 F HA 0.431 4.957 4.527 -0.000 0.000 0.320 48 F C -1.186 174.630 175.800 0.027 0.000 1.118 48 F CA -0.673 57.391 58.000 0.108 0.000 0.915 48 F CB 1.805 40.839 39.000 0.056 0.000 1.161 48 F HN 0.075 nan 8.300 nan 0.000 0.445 49 D N 3.535 123.731 120.400 -0.340 0.000 2.308 49 D HA 0.198 4.838 4.640 -0.000 0.000 0.242 49 D C 0.634 176.709 176.300 -0.375 0.000 1.059 49 D CA -0.236 53.632 54.000 -0.221 0.000 0.830 49 D CB 2.042 42.724 40.800 -0.196 0.000 1.161 49 D HN 0.564 nan 8.370 nan 0.000 0.494 50 Q N 2.486 122.260 119.800 -0.044 0.000 2.234 50 Q HA -0.125 4.215 4.340 -0.000 0.000 0.206 50 Q C 0.854 176.821 176.000 -0.055 0.000 0.980 50 Q CA 1.695 57.530 55.803 0.053 0.000 0.869 50 Q CB 0.047 28.847 28.738 0.104 0.000 0.912 50 Q HN 0.496 nan 8.270 nan 0.000 0.436 51 N N -1.559 117.079 118.700 -0.102 0.000 2.349 51 N HA -0.023 4.717 4.740 -0.000 0.000 0.180 51 N C 1.244 176.674 175.510 -0.134 0.000 1.024 51 N CA 0.736 53.733 53.050 -0.089 0.000 0.869 51 N CB 0.271 38.722 38.487 -0.059 0.000 1.022 51 N HN 0.270 nan 8.380 nan 0.000 0.433 52 Q N 0.406 120.094 119.800 -0.186 0.000 2.402 52 Q HA 0.210 4.550 4.340 -0.000 0.000 0.206 52 Q C 1.091 176.934 176.000 -0.262 0.000 0.919 52 Q CA 0.315 56.010 55.803 -0.180 0.000 0.923 52 Q CB 0.925 29.581 28.738 -0.137 0.000 1.048 52 Q HN 0.356 nan 8.270 nan 0.000 0.515 53 G N 1.518 110.010 108.800 -0.512 0.000 2.482 53 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.214 53 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.214 53 G C -0.847 173.733 174.900 -0.532 0.000 1.271 53 G CA -0.714 43.986 45.100 -0.668 0.000 0.944 53 G HN 0.122 nan 8.290 nan 0.000 0.568 54 E N 0.969 121.056 120.200 -0.187 0.000 2.498 54 E HA 0.354 4.704 4.350 -0.000 0.000 0.252 54 E C 0.979 177.545 176.600 -0.058 0.000 1.025 54 E CA 0.742 57.129 56.400 -0.021 0.000 0.938 54 E CB 0.674 30.389 29.700 0.024 0.000 0.947 54 E HN 1.350 nan 8.360 nan 0.000 0.478 55 V N 0.253 120.145 119.914 -0.036 0.000 3.158 55 V HA 0.697 4.817 4.120 -0.000 0.000 0.315 55 V C -0.035 176.035 176.094 -0.040 0.000 1.148 55 V CA -1.046 61.224 62.300 -0.050 0.000 1.042 55 V CB 2.223 34.004 31.823 -0.070 0.000 1.101 55 V HN 0.199 nan 8.190 nan 0.000 0.448 56 V N 1.223 121.087 119.914 -0.083 0.000 2.483 56 V HA 0.508 4.628 4.120 -0.000 0.000 0.297 56 V C -0.228 175.646 176.094 -0.367 0.000 1.027 56 V CA -0.600 61.604 62.300 -0.160 0.000 0.855 56 V CB 1.556 33.312 31.823 -0.111 0.000 0.995 56 V HN 0.956 nan 8.190 nan 0.000 0.424 57 K N 3.999 124.183 120.400 -0.359 0.000 2.159 57 K HA 0.596 4.915 4.320 -0.000 0.000 0.266 57 K C -0.886 175.330 176.600 -0.639 0.000 0.975 57 K CA -0.751 55.263 56.287 -0.455 0.000 0.865 57 K CB 1.043 33.388 32.500 -0.259 0.000 1.087 57 K HN 0.664 nan 8.250 nan 0.000 0.446 58 H N 2.674 121.594 119.070 -0.249 0.000 2.511 58 H HA 0.221 4.776 4.556 -0.000 0.000 0.328 58 H C -1.029 174.118 175.328 -0.302 0.000 1.044 58 H CA -0.487 55.464 56.048 -0.162 0.000 1.212 58 H CB 0.652 30.361 29.762 -0.088 0.000 1.428 58 H HN 0.479 nan 8.280 nan 0.000 0.483 59 Y N 1.346 121.687 120.300 0.069 0.000 2.341 59 Y HA 0.190 4.740 4.550 -0.000 0.000 0.338 59 Y C 0.697 176.619 175.900 0.036 0.000 0.965 59 Y CA -0.916 57.197 58.100 0.021 0.000 1.108 59 Y CB 1.415 39.846 38.460 -0.049 0.000 1.180 59 Y HN 0.265 nan 8.280 nan 0.000 0.458 60 K N 4.204 124.700 120.400 0.160 0.000 2.379 60 K HA 0.270 4.590 4.320 -0.000 0.000 0.284 60 K C -0.458 176.193 176.600 0.084 0.000 1.044 60 K CA 0.069 56.420 56.287 0.108 0.000 0.974 60 K CB 0.517 33.055 32.500 0.063 0.000 0.962 60 K HN 0.711 nan 8.250 nan 0.000 0.474 61 I N 5.772 126.407 120.570 0.109 0.000 2.352 61 I HA 0.115 4.285 4.170 -0.000 0.000 0.290 61 I C 0.834 177.004 176.117 0.089 0.000 1.036 61 I CA -0.533 60.819 61.300 0.086 0.000 1.336 61 I CB 0.594 38.650 38.000 0.095 0.000 1.407 61 I HN 0.181 nan 8.210 nan 0.000 0.497 62 R N 4.969 125.398 120.500 -0.118 0.000 2.490 62 R HA 0.328 4.668 4.340 -0.000 0.000 0.278 62 R C -0.614 175.754 176.300 0.115 0.000 1.069 62 R CA -0.573 55.424 56.100 -0.173 0.000 1.080 62 R CB 0.276 30.128 30.300 -0.747 0.000 1.030 62 R HN 0.564 nan 8.270 nan 0.000 0.491 63 N N 1.316 120.144 118.700 0.213 0.000 2.438 63 N HA 0.297 5.037 4.740 -0.000 0.000 0.282 63 N C -0.466 175.169 175.510 0.209 0.000 1.037 63 N CA -0.462 52.737 53.050 0.247 0.000 0.942 63 N CB 1.257 39.877 38.487 0.221 0.000 1.136 63 N HN 0.181 nan 8.380 nan 0.000 0.481 64 L N 1.701 122.996 121.223 0.121 0.000 2.375 64 L HA 0.176 4.515 4.340 -0.000 0.000 0.271 64 L C 0.868 177.746 176.870 0.013 0.000 1.107 64 L CA -0.545 54.350 54.840 0.092 0.000 0.806 64 L CB 0.979 43.057 42.059 0.032 0.000 1.146 64 L HN 0.584 nan 8.230 nan 0.000 0.447 65 D N 0.973 121.387 120.400 0.022 0.000 2.182 65 D HA -0.161 4.479 4.640 -0.000 0.000 0.201 65 D C 1.381 177.672 176.300 -0.016 0.000 0.986 65 D CA 1.303 55.308 54.000 0.008 0.000 0.847 65 D CB -0.070 40.737 40.800 0.012 0.000 0.942 65 D HN 0.590 nan 8.370 nan 0.000 0.467 66 N N -0.517 118.164 118.700 -0.032 0.000 2.449 66 N HA 0.054 4.794 4.740 -0.000 0.000 0.191 66 N C 1.323 176.792 175.510 -0.069 0.000 1.161 66 N CA 0.968 53.993 53.050 -0.042 0.000 0.863 66 N CB 0.374 38.837 38.487 -0.040 0.000 0.980 66 N HN 0.177 nan 8.380 nan 0.000 0.458 67 G N -2.092 106.642 108.800 -0.109 0.000 2.232 67 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.226 67 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.226 67 G C 0.426 175.066 174.900 -0.434 0.000 0.996 67 G CA -0.083 44.901 45.100 -0.194 0.000 0.626 67 G HN 0.776 nan 8.290 nan 0.000 0.509 68 G N -0.503 108.104 108.800 -0.323 0.000 2.588 68 G HA2 0.657 4.617 3.960 -0.000 0.000 0.278 68 G HA3 0.657 4.617 3.960 -0.000 0.000 0.278 68 G C -0.295 174.307 174.900 -0.498 0.000 1.307 68 G CA -0.352 44.539 45.100 -0.348 0.000 1.016 68 G HN 0.442 nan 8.290 nan 0.000 0.503 69 F N -1.928 118.172 119.950 0.251 0.000 2.691 69 F HA 0.706 5.233 4.527 -0.000 0.000 0.334 69 F C -0.574 175.511 175.800 0.476 0.000 1.107 69 F CA -0.710 57.471 58.000 0.302 0.000 0.991 69 F CB 2.221 41.338 39.000 0.194 0.000 1.400 69 F HN 0.685 nan 8.300 nan 0.000 0.503 70 Y N -1.579 118.985 120.300 0.441 0.000 2.598 70 Y HA 0.521 5.071 4.550 -0.000 0.000 0.333 70 Y C -1.291 174.774 175.900 0.274 0.000 1.196 70 Y CA -1.449 56.869 58.100 0.364 0.000 1.145 70 Y CB 0.239 38.829 38.460 0.217 0.000 1.349 70 Y HN 0.467 nan 8.280 nan 0.000 0.469 71 I N 1.291 122.012 120.570 0.251 0.000 3.039 71 I HA 0.092 4.262 4.170 -0.000 0.000 0.270 71 I C 0.779 176.997 176.117 0.169 0.000 1.150 71 I CA 0.740 62.081 61.300 0.068 0.000 1.448 71 I CB 0.531 38.513 38.000 -0.030 0.000 1.197 71 I HN 0.612 nan 8.210 nan 0.000 0.450 72 S N 0.702 116.614 115.700 0.352 0.000 2.503 72 S HA 0.386 4.856 4.470 -0.000 0.000 0.301 72 S C -2.121 172.735 174.600 0.426 0.000 1.087 72 S CA -1.464 56.936 58.200 0.334 0.000 1.042 72 S CB 1.739 65.090 63.200 0.252 0.000 1.043 72 S HN -0.198 nan 8.310 nan 0.000 0.489 73 P HA 0.005 nan 4.420 nan 0.000 0.225 73 P C 0.906 178.191 177.300 -0.025 0.000 1.148 73 P CA 0.777 63.916 63.100 0.066 0.000 0.779 73 P CB 0.059 31.807 31.700 0.080 0.000 0.780 74 R N -1.000 119.526 120.500 0.043 0.000 2.189 74 R HA 0.143 4.483 4.340 -0.000 0.000 0.223 74 R C 0.991 177.254 176.300 -0.061 0.000 1.092 74 R CA 0.628 56.729 56.100 0.003 0.000 0.989 74 R CB -0.189 30.141 30.300 0.050 0.000 0.876 74 R HN 0.271 nan 8.270 nan 0.000 0.457 75 I N 0.430 120.956 120.570 -0.073 0.000 2.743 75 I HA 0.142 4.312 4.170 -0.000 0.000 0.292 75 I C -1.096 174.831 176.117 -0.316 0.000 1.343 75 I CA -0.561 60.581 61.300 -0.262 0.000 1.038 75 I CB 2.286 40.082 38.000 -0.340 0.000 1.311 75 I HN 0.001 nan 8.210 nan 0.000 0.426 76 T N 2.608 116.847 114.554 -0.524 0.000 2.930 76 T HA 0.758 5.107 4.350 -0.000 0.000 0.290 76 T C -0.908 173.338 174.700 -0.756 0.000 1.052 76 T CA -0.504 61.379 62.100 -0.361 0.000 1.017 76 T CB 1.752 70.487 68.868 -0.221 0.000 1.137 76 T HN 0.319 nan 8.240 nan 0.000 0.511 77 F N 0.344 120.344 119.950 0.082 0.000 2.629 77 F HA 0.574 5.101 4.527 0.000 0.000 0.316 77 F C -1.771 174.083 175.800 0.091 0.000 1.081 77 F CA -2.322 55.721 58.000 0.071 0.000 0.954 77 F CB 2.223 41.291 39.000 0.113 0.000 1.337 77 F HN 0.352 nan 8.300 nan 0.000 0.474 78 P HA 0.207 nan 4.420 nan 0.000 0.228 78 P C 0.194 177.626 177.300 0.219 0.000 1.166 78 P CA 0.671 63.858 63.100 0.145 0.000 0.812 78 P CB 1.192 32.950 31.700 0.098 0.000 0.857 79 G N -0.865 108.147 108.800 0.353 0.000 2.766 79 G HA2 0.448 4.408 3.960 -0.000 0.000 0.288 79 G HA3 0.448 4.408 3.960 -0.000 0.000 0.288 79 G C 0.203 175.329 174.900 0.375 0.000 1.408 79 G CA -0.549 44.802 45.100 0.418 0.000 0.852 79 G HN -0.046 nan 8.290 nan 0.000 0.487 80 L N -0.958 120.385 121.223 0.199 0.000 2.179 80 L HA 0.057 4.397 4.340 -0.000 0.000 0.208 80 L C 2.483 179.340 176.870 -0.022 0.000 1.096 80 L CA 0.749 55.550 54.840 -0.065 0.000 0.779 80 L CB -0.267 41.671 42.059 -0.202 0.000 0.922 80 L HN 0.596 nan 8.230 nan 0.000 0.443 81 H N -0.045 119.107 119.070 0.136 0.000 2.387 81 H HA -0.169 4.387 4.556 -0.000 0.000 0.299 81 H C 2.117 177.434 175.328 -0.018 0.000 1.090 81 H CA 1.480 57.616 56.048 0.146 0.000 1.332 81 H CB 0.180 30.057 29.762 0.191 0.000 1.386 81 H HN 0.235 nan 8.280 nan 0.000 0.516 82 E N 0.063 120.326 120.200 0.105 0.000 2.072 82 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 82 E C 2.165 178.515 176.600 -0.418 0.000 0.982 82 E CA 0.393 56.818 56.400 0.042 0.000 0.803 82 E CB -0.168 29.698 29.700 0.278 0.000 0.755 82 E HN 0.360 nan 8.360 nan 0.000 0.453 83 L N 0.043 120.859 121.223 -0.679 0.000 2.046 83 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 83 L C 1.999 178.509 176.870 -0.601 0.000 1.077 83 L CA 1.036 55.168 54.840 -1.180 0.000 0.747 83 L CB -0.055 41.661 42.059 -0.572 0.000 0.896 83 L HN 0.050 nan 8.230 nan 0.000 0.432 84 V N -0.121 119.502 119.914 -0.486 0.000 2.307 84 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 84 V C 2.678 178.553 176.094 -0.366 0.000 1.045 84 V CA 2.084 64.072 62.300 -0.520 0.000 1.024 84 V CB -0.623 30.673 31.823 -0.878 0.000 0.651 84 V HN 0.493 nan 8.190 nan 0.000 0.449 85 R N -0.761 119.594 120.500 -0.241 0.000 2.105 85 R HA -0.254 4.086 4.340 -0.000 0.000 0.239 85 R C 2.358 178.578 176.300 -0.132 0.000 1.135 85 R CA 2.225 58.250 56.100 -0.125 0.000 0.967 85 R CB -0.387 29.901 30.300 -0.020 0.000 0.861 85 R HN 0.725 nan 8.270 nan 0.000 0.442 86 H N -0.784 118.101 119.070 -0.307 0.000 2.293 86 H HA -0.152 4.404 4.556 -0.000 0.000 0.300 86 H C 1.081 176.155 175.328 -0.424 0.000 1.082 86 H CA 2.238 58.077 56.048 -0.349 0.000 1.308 86 H CB -0.274 29.204 29.762 -0.474 0.000 1.375 86 H HN 0.251 nan 8.280 nan 0.000 0.495 87 Y N -0.533 119.614 120.300 -0.255 0.000 2.578 87 Y HA 0.017 4.567 4.550 -0.000 0.000 0.297 87 Y C 2.180 177.861 175.900 -0.365 0.000 1.176 87 Y CA 1.002 58.899 58.100 -0.338 0.000 1.315 87 Y CB -0.024 38.230 38.460 -0.344 0.000 1.031 87 Y HN 0.248 nan 8.280 nan 0.000 0.524 88 T N -0.922 113.489 114.554 -0.239 0.000 3.057 88 T HA 0.002 4.352 4.350 -0.000 0.000 0.254 88 T C 1.407 176.012 174.700 -0.157 0.000 1.094 88 T CA 0.591 62.564 62.100 -0.212 0.000 1.088 88 T CB -0.016 68.737 68.868 -0.191 0.000 0.934 88 T HN 0.342 nan 8.240 nan 0.000 0.497 89 N N 1.141 119.725 118.700 -0.193 0.000 2.205 89 N HA 0.427 5.167 4.740 -0.000 0.000 0.201 89 N C -0.130 175.263 175.510 -0.195 0.000 1.128 89 N CA 0.092 53.043 53.050 -0.165 0.000 0.867 89 N CB 1.246 39.648 38.487 -0.142 0.000 0.996 89 N HN 0.306 nan 8.380 nan 0.000 0.503 90 A N -0.271 122.405 122.820 -0.241 0.000 2.580 90 A HA 0.345 4.665 4.320 -0.000 0.000 0.301 90 A C 0.661 178.157 177.584 -0.147 0.000 1.054 90 A CA -0.401 51.510 52.037 -0.210 0.000 0.751 90 A CB 0.160 18.977 19.000 -0.305 0.000 1.275 90 A HN 0.029 nan 8.150 nan 0.000 0.403 91 S N 0.980 116.650 115.700 -0.050 0.000 2.406 91 S HA 0.020 4.490 4.470 -0.000 0.000 0.228 91 S C 0.714 175.402 174.600 0.147 0.000 1.020 91 S CA 1.345 59.563 58.200 0.030 0.000 0.965 91 S CB -0.335 62.860 63.200 -0.007 0.000 0.798 91 S HN 1.688 nan 8.310 nan 0.000 0.488 92 D N 1.537 121.986 120.400 0.081 0.000 2.692 92 D HA -0.114 4.526 4.640 -0.000 0.000 0.233 92 D C 0.936 177.362 176.300 0.210 0.000 1.172 92 D CA 1.458 55.550 54.000 0.152 0.000 0.636 92 D CB -1.527 39.375 40.800 0.171 0.000 1.028 92 D HN 0.890 nan 8.370 nan 0.000 0.419 93 G N -1.761 107.103 108.800 0.107 0.000 2.339 93 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.209 93 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.209 93 G C 0.247 175.156 174.900 0.014 0.000 1.015 93 G CA -0.032 45.115 45.100 0.079 0.000 0.635 93 G HN 0.504 nan 8.290 nan 0.000 0.499 94 L N 1.400 122.575 121.223 -0.080 0.000 2.473 94 L HA 0.426 4.766 4.340 -0.000 0.000 0.268 94 L C 2.241 179.096 176.870 -0.025 0.000 1.215 94 L CA 0.564 55.269 54.840 -0.225 0.000 0.823 94 L CB 0.812 42.617 42.059 -0.423 0.000 1.099 94 L HN 0.340 nan 8.230 nan 0.000 0.483 95 C N 0.050 119.401 119.300 0.085 0.000 2.410 95 C HA -0.012 4.447 4.460 -0.000 0.000 0.281 95 C C 1.218 176.232 174.990 0.039 0.000 1.318 95 C CA 1.074 60.150 59.018 0.098 0.000 1.776 95 C CB -1.033 26.797 27.740 0.150 0.000 1.942 95 C HN 0.855 nan 8.230 nan 0.000 0.508 96 T N -1.979 112.578 114.554 0.005 0.000 2.830 96 T HA 0.282 4.632 4.350 -0.000 0.000 0.322 96 T C -1.178 173.491 174.700 -0.053 0.000 1.501 96 T CA -0.610 61.484 62.100 -0.009 0.000 1.036 96 T CB 0.919 69.803 68.868 0.026 0.000 1.379 96 T HN 0.281 nan 8.240 nan 0.000 0.493 97 R N 2.754 123.224 120.500 -0.049 0.000 2.491 97 R HA 0.424 4.764 4.340 -0.000 0.000 0.283 97 R C -0.130 176.107 176.300 -0.105 0.000 1.072 97 R CA -0.305 55.747 56.100 -0.080 0.000 1.048 97 R CB 0.152 30.412 30.300 -0.067 0.000 0.983 97 R HN 0.570 nan 8.270 nan 0.000 0.450 98 L N 2.620 123.715 121.223 -0.214 0.000 2.417 98 L HA 0.211 4.551 4.340 -0.000 0.000 0.268 98 L C 0.201 176.989 176.870 -0.136 0.000 1.158 98 L CA -0.367 54.294 54.840 -0.298 0.000 0.819 98 L CB 1.323 42.833 42.059 -0.915 0.000 1.112 98 L HN 0.634 nan 8.230 nan 0.000 0.458 99 S N 1.031 116.756 115.700 0.042 0.000 2.448 99 S HA 0.927 5.397 4.470 -0.000 0.000 0.320 99 S C 0.013 174.733 174.600 0.200 0.000 1.071 99 S CA -0.689 57.568 58.200 0.094 0.000 1.113 99 S CB 1.460 64.717 63.200 0.096 0.000 0.972 99 S HN 0.878 nan 8.310 nan 0.000 0.465 100 R N 0.000 120.588 120.500 0.147 0.000 2.786 100 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 100 R CA 0.000 56.216 56.100 0.193 0.000 0.921 100 R CB 0.000 nan 30.300 nan 0.000 0.687 100 R HN 0.000 nan 8.270 nan 0.000 0.535