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 3mop_1_K DATA FIRST_RESID 2 DATA SEQUENCE ACYIYQLPSW VLDDLCRNMD ALSEWDWMEF ASYVITDLTQ LRKIKSMEWV DATA SEQUENCE QGVSITRELL WWWGMRQATV QQLVDLLCRL ELYRAAQIIL NWK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.611 177.584 0.046 0.000 1.274 2 A CA 0.000 52.144 52.037 0.178 0.000 0.836 2 A CB 0.000 19.014 19.000 0.023 0.000 0.831 3 C N -3.029 116.214 119.300 -0.095 0.000 5.560 3 C HA 0.282 4.742 4.460 -0.000 0.000 0.301 3 C C -0.947 173.777 174.990 -0.443 0.000 0.618 3 C CA 0.429 59.303 59.018 -0.241 0.000 2.317 3 C CB -1.160 26.440 27.740 -0.233 0.000 1.917 3 C HN 0.909 nan 8.230 nan 0.000 0.321 4 Y N 1.909 122.009 120.300 -0.333 0.000 2.496 4 Y HA 0.553 5.103 4.550 -0.000 0.000 0.331 4 Y C 1.514 177.084 175.900 -0.551 0.000 1.140 4 Y CA -0.249 57.509 58.100 -0.571 0.000 1.166 4 Y CB 0.599 38.461 38.460 -0.998 0.000 1.249 4 Y HN 0.198 nan 8.280 nan 0.000 0.479 5 I N 0.496 120.828 120.570 -0.398 0.000 2.087 5 I HA -0.406 3.764 4.170 -0.000 0.000 0.240 5 I C 1.965 177.969 176.117 -0.188 0.000 1.054 5 I CA 2.018 63.148 61.300 -0.283 0.000 1.311 5 I CB -0.668 37.194 38.000 -0.231 0.000 1.024 5 I HN 0.788 nan 8.210 nan 0.000 0.402 6 Y N 1.546 121.778 120.300 -0.113 0.000 2.716 6 Y HA -0.062 4.488 4.550 -0.000 0.000 0.302 6 Y C 1.848 177.694 175.900 -0.090 0.000 1.160 6 Y CA 0.235 58.260 58.100 -0.125 0.000 1.362 6 Y CB -1.680 36.632 38.460 -0.247 0.000 0.988 6 Y HN 0.326 nan 8.280 nan 0.000 0.546 7 Q N 0.448 120.289 119.800 0.069 0.000 2.280 7 Q HA 0.177 4.517 4.340 -0.000 0.000 0.202 7 Q C -0.350 175.568 176.000 -0.136 0.000 0.903 7 Q CA -0.269 55.560 55.803 0.043 0.000 0.948 7 Q CB 0.402 29.172 28.738 0.053 0.000 1.058 7 Q HN 0.267 nan 8.270 nan 0.000 0.493 8 L N 2.470 123.570 121.223 -0.206 0.000 2.319 8 L HA 0.298 4.638 4.340 -0.000 0.000 0.280 8 L C -2.030 174.613 176.870 -0.377 0.000 1.099 8 L CA -1.749 52.843 54.840 -0.415 0.000 0.828 8 L CB 0.188 42.013 42.059 -0.390 0.000 1.150 8 L HN -0.077 nan 8.230 nan 0.000 0.442 9 P HA 0.013 nan 4.420 nan 0.000 0.264 9 P C 0.760 177.821 177.300 -0.399 0.000 1.183 9 P CA 0.287 63.120 63.100 -0.443 0.000 0.763 9 P CB 0.683 31.934 31.700 -0.748 0.000 0.807 10 S N 1.325 116.972 115.700 -0.088 0.000 2.474 10 S HA -0.091 4.379 4.470 -0.000 0.000 0.235 10 S C 1.261 175.880 174.600 0.032 0.000 0.997 10 S CA 0.670 58.860 58.200 -0.016 0.000 0.949 10 S CB -0.523 62.714 63.200 0.063 0.000 0.766 10 S HN 0.710 nan 8.310 nan 0.000 0.517 11 W N 0.424 121.727 121.300 0.004 0.000 2.481 11 W HA 0.105 4.765 4.660 -0.000 0.000 0.293 11 W C 1.387 177.904 176.519 -0.003 0.000 1.201 11 W CA 0.460 57.811 57.345 0.010 0.000 1.328 11 W CB -0.952 28.526 29.460 0.031 0.000 1.112 11 W HN -0.085 nan 8.180 nan 0.000 0.546 12 V N 2.887 122.156 119.914 -1.075 0.000 2.392 12 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 12 V C 2.536 178.417 176.094 -0.354 0.000 1.059 12 V CA 2.041 63.873 62.300 -0.780 0.000 1.051 12 V CB -0.971 30.225 31.823 -1.046 0.000 0.658 12 V HN 0.434 nan 8.190 nan 0.000 0.455 13 L N -0.157 120.887 121.223 -0.299 0.000 2.179 13 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 13 L C 2.208 179.035 176.870 -0.072 0.000 1.096 13 L CA 2.047 56.798 54.840 -0.149 0.000 0.779 13 L CB -0.967 41.030 42.059 -0.103 0.000 0.922 13 L HN 0.358 nan 8.230 nan 0.000 0.443 14 D N 0.592 120.970 120.400 -0.038 0.000 2.088 14 D HA -0.236 4.404 4.640 -0.000 0.000 0.191 14 D C 1.663 177.973 176.300 0.016 0.000 0.992 14 D CA 1.630 55.641 54.000 0.019 0.000 0.831 14 D CB 0.056 40.911 40.800 0.092 0.000 0.973 14 D HN 0.284 nan 8.370 nan 0.000 0.447 15 D N -0.222 120.205 120.400 0.045 0.000 2.190 15 D HA -0.143 4.497 4.640 -0.000 0.000 0.200 15 D C 1.936 178.237 176.300 0.002 0.000 0.992 15 D CA 0.414 54.443 54.000 0.048 0.000 0.854 15 D CB -0.211 40.647 40.800 0.097 0.000 0.936 15 D HN 0.290 nan 8.370 nan 0.000 0.462 16 L N -0.958 120.247 121.223 -0.031 0.000 2.509 16 L HA 0.083 4.423 4.340 -0.000 0.000 0.222 16 L C 1.112 177.944 176.870 -0.064 0.000 1.123 16 L CA 0.517 55.329 54.840 -0.047 0.000 0.856 16 L CB 0.235 42.258 42.059 -0.060 0.000 0.985 16 L HN -0.053 nan 8.230 nan 0.000 0.456 17 C N 0.372 119.637 119.300 -0.059 0.000 2.673 17 C HA 0.212 4.672 4.460 -0.000 0.000 0.274 17 C C 2.344 177.281 174.990 -0.089 0.000 1.276 17 C CA -0.391 58.577 59.018 -0.083 0.000 1.701 17 C CB -1.118 26.582 27.740 -0.066 0.000 1.836 17 C HN 0.515 nan 8.230 nan 0.000 0.596 18 R N 0.896 121.360 120.500 -0.060 0.000 2.112 18 R HA 0.090 4.430 4.340 -0.000 0.000 0.216 18 R C 1.330 177.593 176.300 -0.062 0.000 1.080 18 R CA 0.558 56.627 56.100 -0.052 0.000 0.996 18 R CB -0.782 29.508 30.300 -0.017 0.000 0.902 18 R HN 0.634 nan 8.270 nan 0.000 0.449 19 N N 0.664 119.329 118.700 -0.057 0.000 2.094 19 N HA -0.099 4.641 4.740 -0.000 0.000 0.182 19 N C 1.673 177.123 175.510 -0.099 0.000 1.083 19 N CA 0.865 53.881 53.050 -0.058 0.000 0.931 19 N CB -0.115 38.347 38.487 -0.042 0.000 1.056 19 N HN -0.131 nan 8.380 nan 0.000 0.454 20 M N 0.973 120.497 119.600 -0.126 0.000 2.168 20 M HA -0.315 4.165 4.480 -0.000 0.000 0.248 20 M C 1.271 177.403 176.300 -0.280 0.000 1.086 20 M CA 1.749 56.950 55.300 -0.165 0.000 1.070 20 M CB -0.506 31.948 32.600 -0.244 0.000 1.332 20 M HN 0.295 nan 8.290 nan 0.000 0.399 21 D N -0.182 120.032 120.400 -0.311 0.000 2.225 21 D HA -0.072 4.568 4.640 -0.000 0.000 0.229 21 D C 0.434 176.540 176.300 -0.323 0.000 1.096 21 D CA 1.831 55.596 54.000 -0.391 0.000 0.964 21 D CB -0.191 40.444 40.800 -0.276 0.000 1.336 21 D HN 0.383 nan 8.370 nan 0.000 0.511 22 A N 0.352 123.045 122.820 -0.210 0.000 2.906 22 A HA 0.410 4.730 4.320 -0.000 0.000 0.289 22 A C -0.420 177.109 177.584 -0.093 0.000 1.675 22 A CA 0.244 52.191 52.037 -0.150 0.000 1.372 22 A CB -0.740 18.197 19.000 -0.105 0.000 1.091 22 A HN 0.394 nan 8.150 nan 0.000 0.579 23 L N 2.135 123.311 121.223 -0.078 0.000 2.588 23 L HA 0.146 4.486 4.340 -0.000 0.000 0.256 23 L C -0.440 176.455 176.870 0.042 0.000 1.083 23 L CA -0.260 54.575 54.840 -0.008 0.000 0.909 23 L CB 0.875 42.934 42.059 0.000 0.000 1.121 23 L HN 0.673 nan 8.230 nan 0.000 0.470 24 S N 1.090 116.807 115.700 0.029 0.000 3.697 24 S HA -0.199 4.271 4.470 -0.000 0.000 0.569 24 S C 1.170 175.776 174.600 0.010 0.000 0.803 24 S CA 1.173 59.403 58.200 0.050 0.000 1.299 24 S CB -0.303 63.000 63.200 0.172 0.000 1.561 24 S HN 0.939 nan 8.310 nan 0.000 0.611 25 E N 1.582 121.661 120.200 -0.202 0.000 2.394 25 E HA -0.193 4.157 4.350 -0.000 0.000 0.202 25 E C 1.180 177.670 176.600 -0.184 0.000 1.029 25 E CA 1.960 58.218 56.400 -0.237 0.000 0.855 25 E CB 0.099 29.522 29.700 -0.463 0.000 0.770 25 E HN 0.819 nan 8.360 nan 0.000 0.527 26 W N 0.050 121.406 121.300 0.094 0.000 2.644 26 W HA 0.058 4.718 4.660 -0.000 0.000 0.279 26 W C 1.543 178.083 176.519 0.035 0.000 1.164 26 W CA 0.176 57.548 57.345 0.045 0.000 1.457 26 W CB -0.767 28.710 29.460 0.028 0.000 1.087 26 W HN 0.084 nan 8.180 nan 0.000 0.573 27 D N -0.399 120.174 120.400 0.289 0.000 2.221 27 D HA -0.182 4.458 4.640 -0.000 0.000 0.204 27 D C 1.649 178.059 176.300 0.183 0.000 0.982 27 D CA 1.319 55.433 54.000 0.189 0.000 0.857 27 D CB -0.832 40.068 40.800 0.166 0.000 0.934 27 D HN 0.201 nan 8.370 nan 0.000 0.475 28 W N 0.823 122.144 121.300 0.035 0.000 2.501 28 W HA 0.098 4.758 4.660 -0.000 0.000 0.309 28 W C 2.197 178.768 176.519 0.087 0.000 1.165 28 W CA 0.535 57.887 57.345 0.012 0.000 1.381 28 W CB -0.643 28.779 29.460 -0.063 0.000 1.142 28 W HN -0.170 nan 8.180 nan 0.000 0.509 29 M N 1.254 120.687 119.600 -0.278 0.000 2.346 29 M HA -0.208 4.272 4.480 -0.000 0.000 0.263 29 M C 1.770 177.825 176.300 -0.409 0.000 1.064 29 M CA 2.377 57.287 55.300 -0.651 0.000 1.083 29 M CB -0.309 32.121 32.600 -0.283 0.000 1.399 29 M HN 0.346 nan 8.290 nan 0.000 0.435 30 E N -1.126 118.956 120.200 -0.196 0.000 2.442 30 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 30 E C 1.662 178.148 176.600 -0.191 0.000 1.030 30 E CA 0.439 56.743 56.400 -0.160 0.000 0.869 30 E CB -0.554 29.062 29.700 -0.141 0.000 0.857 30 E HN 0.639 nan 8.360 nan 0.000 0.505 31 F N 1.514 121.277 119.950 -0.312 0.000 2.219 31 F HA 0.226 4.753 4.527 -0.000 0.000 0.294 31 F C 2.240 177.890 175.800 -0.250 0.000 1.086 31 F CA 1.003 58.870 58.000 -0.221 0.000 1.330 31 F CB -0.115 38.819 39.000 -0.111 0.000 1.047 31 F HN 0.106 nan 8.300 nan 0.000 0.495 32 A N 0.568 123.279 122.820 -0.182 0.000 1.841 32 A HA -0.259 4.061 4.320 -0.000 0.000 0.216 32 A C 2.361 179.787 177.584 -0.265 0.000 1.199 32 A CA 2.465 54.334 52.037 -0.280 0.000 0.621 32 A CB -1.678 16.870 19.000 -0.753 0.000 0.835 32 A HN 0.545 nan 8.150 nan 0.000 0.445 33 S N -2.165 113.394 115.700 -0.235 0.000 2.440 33 S HA -0.199 4.271 4.470 -0.000 0.000 0.240 33 S C 1.541 176.103 174.600 -0.063 0.000 1.014 33 S CA 1.662 59.791 58.200 -0.117 0.000 0.980 33 S CB -0.589 62.580 63.200 -0.051 0.000 0.775 33 S HN 0.513 nan 8.310 nan 0.000 0.499 34 Y N 0.354 120.460 120.300 -0.323 0.000 2.468 34 Y HA 0.446 4.996 4.550 -0.000 0.000 0.268 34 Y C 1.638 177.254 175.900 -0.473 0.000 1.177 34 Y CA -0.589 57.307 58.100 -0.339 0.000 1.265 34 Y CB 0.325 38.588 38.460 -0.330 0.000 1.103 34 Y HN 0.276 nan 8.280 nan 0.000 0.522 35 V N 1.501 121.139 119.914 -0.459 0.000 3.337 35 V HA 0.109 4.229 4.120 -0.000 0.000 0.343 35 V C 0.791 176.562 176.094 -0.539 0.000 1.302 35 V CA 0.595 62.441 62.300 -0.757 0.000 1.268 35 V CB -1.163 30.091 31.823 -0.948 0.000 1.185 35 V HN 0.490 nan 8.190 nan 0.000 0.447 36 I N -0.823 119.550 120.570 -0.328 0.000 5.582 36 I HA -0.267 3.903 4.170 -0.000 0.000 0.139 36 I C 0.843 176.884 176.117 -0.127 0.000 1.814 36 I CA 0.524 61.706 61.300 -0.198 0.000 2.037 36 I CB -2.693 35.233 38.000 -0.125 0.000 3.362 36 I HN 0.526 nan 8.210 nan 0.000 0.169 37 T N -0.069 114.405 114.554 -0.132 0.000 2.900 37 T HA 0.539 4.889 4.350 -0.000 0.000 0.326 37 T C 0.087 174.763 174.700 -0.040 0.000 1.145 37 T CA 0.210 62.282 62.100 -0.046 0.000 0.963 37 T CB 1.465 70.318 68.868 -0.026 0.000 1.512 37 T HN 0.435 nan 8.240 nan 0.000 0.552 38 D N -1.779 118.611 120.400 -0.016 0.000 2.596 38 D HA 0.207 4.847 4.640 -0.000 0.000 0.262 38 D C 0.922 177.213 176.300 -0.015 0.000 1.210 38 D CA -0.882 53.108 54.000 -0.016 0.000 0.873 38 D CB 0.819 41.620 40.800 0.001 0.000 1.408 38 D HN 0.434 nan 8.370 nan 0.000 0.441 39 L N 0.069 121.284 121.223 -0.013 0.000 1.971 39 L HA -0.214 4.126 4.340 -0.000 0.000 0.215 39 L C 2.076 178.943 176.870 -0.006 0.000 1.072 39 L CA 2.255 57.089 54.840 -0.010 0.000 0.758 39 L CB -0.479 41.577 42.059 -0.005 0.000 0.889 39 L HN 0.585 nan 8.230 nan 0.000 0.433 40 T N -0.918 113.634 114.554 -0.002 0.000 2.746 40 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 40 T C 1.819 176.512 174.700 -0.011 0.000 1.039 40 T CA 1.095 63.193 62.100 -0.003 0.000 1.142 40 T CB -0.067 68.801 68.868 0.000 0.000 0.866 40 T HN 0.356 nan 8.240 nan 0.000 0.444 41 Q N 0.856 120.650 119.800 -0.010 0.000 2.002 41 Q HA -0.014 4.326 4.340 -0.000 0.000 0.204 41 Q C 2.435 178.414 176.000 -0.035 0.000 0.988 41 Q CA 1.166 56.952 55.803 -0.029 0.000 0.843 41 Q CB -1.076 27.668 28.738 0.008 0.000 0.908 41 Q HN 0.442 nan 8.270 nan 0.000 0.420 42 L N 0.728 121.943 121.223 -0.013 0.000 2.189 42 L HA -0.221 4.119 4.340 -0.000 0.000 0.214 42 L C 2.577 179.458 176.870 0.019 0.000 1.097 42 L CA 0.931 55.772 54.840 0.001 0.000 0.764 42 L CB -0.053 41.986 42.059 -0.033 0.000 0.900 42 L HN 0.166 nan 8.230 nan 0.000 0.436 43 R N 0.149 120.652 120.500 0.005 0.000 2.075 43 R HA -0.186 4.154 4.340 -0.000 0.000 0.232 43 R C 2.067 178.373 176.300 0.009 0.000 1.126 43 R CA 1.379 57.489 56.100 0.016 0.000 0.963 43 R CB -0.468 29.839 30.300 0.010 0.000 0.858 43 R HN 0.441 nan 8.270 nan 0.000 0.435 44 K N 0.736 121.123 120.400 -0.022 0.000 1.965 44 K HA -0.120 4.200 4.320 -0.000 0.000 0.218 44 K C 2.043 178.625 176.600 -0.030 0.000 1.048 44 K CA 1.636 57.894 56.287 -0.047 0.000 0.960 44 K CB -0.467 31.969 32.500 -0.106 0.000 0.732 44 K HN 0.056 nan 8.250 nan 0.000 0.444 45 I N 1.104 121.657 120.570 -0.029 0.000 2.730 45 I HA -0.280 3.890 4.170 -0.000 0.000 0.266 45 I C 2.254 178.427 176.117 0.092 0.000 1.228 45 I CA 1.212 62.526 61.300 0.023 0.000 1.445 45 I CB -0.142 37.906 38.000 0.080 0.000 1.102 45 I HN 0.365 nan 8.210 nan 0.000 0.464 46 K N 0.746 121.210 120.400 0.105 0.000 2.099 46 K HA -0.096 4.224 4.320 -0.000 0.000 0.203 46 K C 2.236 178.832 176.600 -0.006 0.000 1.047 46 K CA 1.451 57.808 56.287 0.117 0.000 0.963 46 K CB -0.334 32.256 32.500 0.150 0.000 0.759 46 K HN 0.190 nan 8.250 nan 0.000 0.451 47 S N 0.699 116.410 115.700 0.018 0.000 2.380 47 S HA -0.275 4.195 4.470 -0.000 0.000 0.229 47 S C 1.997 176.590 174.600 -0.012 0.000 1.043 47 S CA 1.924 60.141 58.200 0.028 0.000 1.038 47 S CB -0.490 62.724 63.200 0.024 0.000 0.872 47 S HN 0.420 nan 8.310 nan 0.000 0.456 48 M N 1.299 120.866 119.600 -0.056 0.000 2.346 48 M HA -0.084 4.396 4.480 -0.000 0.000 0.263 48 M C 2.443 178.659 176.300 -0.139 0.000 1.064 48 M CA 1.701 56.951 55.300 -0.083 0.000 1.083 48 M CB -0.496 32.046 32.600 -0.097 0.000 1.399 48 M HN 0.554 nan 8.290 nan 0.000 0.435 49 E N 0.534 120.585 120.200 -0.248 0.000 2.058 49 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 49 E C 0.556 176.946 176.600 -0.349 0.000 0.997 49 E CA 1.370 57.504 56.400 -0.444 0.000 0.801 49 E CB -0.117 29.130 29.700 -0.756 0.000 0.746 49 E HN 0.680 nan 8.360 nan 0.000 0.450 50 W N 1.286 122.543 121.300 -0.071 0.000 3.314 50 W HA 0.256 4.916 4.660 0.000 0.000 0.413 50 W C -0.089 176.398 176.519 -0.053 0.000 1.007 50 W CA -0.652 56.658 57.345 -0.058 0.000 1.881 50 W CB 0.369 29.801 29.460 -0.046 0.000 0.928 50 W HN -0.170 nan 8.180 nan 0.000 0.818 51 V N 1.516 121.500 119.914 0.117 0.000 2.876 51 V HA 0.185 4.305 4.120 -0.000 0.000 0.312 51 V C 0.014 176.121 176.094 0.022 0.000 1.085 51 V CA -1.089 61.247 62.300 0.060 0.000 0.945 51 V CB 1.849 33.684 31.823 0.021 0.000 1.017 51 V HN 0.057 nan 8.190 nan 0.000 0.428 52 Q N 3.717 123.528 119.800 0.018 0.000 3.651 52 Q HA -0.140 4.200 4.340 -0.000 0.000 0.350 52 Q C 0.907 176.896 176.000 -0.017 0.000 1.182 52 Q CA 1.079 56.884 55.803 0.003 0.000 1.149 52 Q CB -1.437 27.297 28.738 -0.006 0.000 1.015 52 Q HN 1.417 nan 8.270 nan 0.000 0.445 53 G N 1.893 110.683 108.800 -0.017 0.000 2.246 53 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.227 53 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.227 53 G C 0.138 174.999 174.900 -0.065 0.000 0.404 53 G CA 0.312 45.386 45.100 -0.044 0.000 1.034 53 G HN 0.840 nan 8.290 nan 0.000 0.425 54 V N 0.036 119.893 119.914 -0.095 0.000 2.447 54 V HA 0.672 4.792 4.120 -0.000 0.000 0.292 54 V C 0.611 176.616 176.094 -0.148 0.000 1.021 54 V CA -0.662 61.574 62.300 -0.106 0.000 0.850 54 V CB 1.376 33.139 31.823 -0.099 0.000 1.005 54 V HN 0.881 nan 8.190 nan 0.000 0.426 55 S N 3.670 119.289 115.700 -0.135 0.000 2.946 55 S HA 0.036 4.506 4.470 -0.000 0.000 0.349 55 S C 1.199 175.682 174.600 -0.195 0.000 1.189 55 S CA -0.174 57.924 58.200 -0.170 0.000 1.285 55 S CB -0.496 62.634 63.200 -0.118 0.000 1.010 55 S HN 0.731 nan 8.310 nan 0.000 0.538 56 I N 5.803 126.183 120.570 -0.317 0.000 2.300 56 I HA -0.193 3.977 4.170 -0.000 0.000 0.252 56 I C 2.297 178.245 176.117 -0.281 0.000 1.119 56 I CA 2.128 63.194 61.300 -0.389 0.000 1.384 56 I CB -0.440 37.090 38.000 -0.782 0.000 1.062 56 I HN 0.788 nan 8.210 nan 0.000 0.426 57 T N -1.228 113.152 114.554 -0.290 0.000 2.978 57 T HA -0.045 4.305 4.350 -0.000 0.000 0.262 57 T C 2.127 176.856 174.700 0.049 0.000 1.063 57 T CA 0.297 62.345 62.100 -0.087 0.000 1.140 57 T CB -0.228 68.552 68.868 -0.148 0.000 0.886 57 T HN 0.238 nan 8.240 nan 0.000 0.470 58 R N 1.185 121.683 120.500 -0.002 0.000 2.103 58 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 58 R C 2.423 178.818 176.300 0.159 0.000 1.132 58 R CA 1.856 57.994 56.100 0.064 0.000 0.925 58 R CB -0.392 29.907 30.300 -0.002 0.000 0.842 58 R HN 0.334 nan 8.270 nan 0.000 0.430 59 E N 0.398 120.653 120.200 0.090 0.000 2.150 59 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 59 E C 1.754 178.557 176.600 0.338 0.000 0.985 59 E CA 0.565 57.057 56.400 0.153 0.000 0.814 59 E CB -0.155 29.550 29.700 0.008 0.000 0.752 59 E HN 0.135 nan 8.360 nan 0.000 0.466 60 L N -0.332 121.080 121.223 0.314 0.000 2.056 60 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 60 L C 1.633 178.814 176.870 0.518 0.000 1.078 60 L CA 1.313 56.416 54.840 0.439 0.000 0.749 60 L CB -0.243 42.110 42.059 0.490 0.000 0.901 60 L HN 0.145 nan 8.230 nan 0.000 0.433 61 L N -1.520 119.973 121.223 0.449 0.000 2.044 61 L HA -0.162 4.178 4.340 -0.000 0.000 0.205 61 L C 2.245 179.393 176.870 0.463 0.000 1.075 61 L CA 1.890 57.005 54.840 0.457 0.000 0.747 61 L CB -1.559 40.689 42.059 0.315 0.000 0.903 61 L HN 0.544 nan 8.230 nan 0.000 0.435 62 W N -0.813 120.641 121.300 0.256 0.000 2.342 62 W HA -0.272 4.388 4.660 -0.000 0.000 0.297 62 W C 2.505 179.214 176.519 0.317 0.000 1.213 62 W CA 1.370 58.861 57.345 0.244 0.000 1.251 62 W CB -0.347 29.226 29.460 0.190 0.000 1.136 62 W HN 0.288 nan 8.180 nan 0.000 0.526 63 W N -0.311 121.381 121.300 0.654 0.000 2.519 63 W HA -0.157 4.503 4.660 0.000 0.000 0.266 63 W C 1.406 178.118 176.519 0.322 0.000 1.253 63 W CA 0.716 58.353 57.345 0.486 0.000 1.274 63 W CB -0.800 28.920 29.460 0.434 0.000 1.114 63 W HN 0.085 nan 8.180 nan 0.000 0.596 64 W N 1.569 122.920 121.300 0.085 0.000 2.658 64 W HA 0.146 4.806 4.660 0.000 0.000 0.263 64 W C 2.300 178.721 176.519 -0.164 0.000 1.274 64 W CA 1.603 58.900 57.345 -0.081 0.000 1.343 64 W CB -0.981 28.511 29.460 0.054 0.000 1.106 64 W HN -0.094 nan 8.180 nan 0.000 0.615 65 G N 1.124 109.926 108.800 0.002 0.000 2.511 65 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.216 65 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.216 65 G C 1.447 176.240 174.900 -0.178 0.000 1.218 65 G CA 1.548 46.578 45.100 -0.117 0.000 0.788 65 G HN 0.182 nan 8.290 nan 0.000 0.560 66 M N 0.155 119.462 119.600 -0.488 0.000 2.413 66 M HA -0.082 4.398 4.480 -0.000 0.000 0.258 66 M C 1.960 178.017 176.300 -0.406 0.000 1.081 66 M CA 1.329 56.299 55.300 -0.549 0.000 1.047 66 M CB -0.071 32.099 32.600 -0.717 0.000 1.390 66 M HN 0.140 nan 8.290 nan 0.000 0.438 67 R N -0.951 119.342 120.500 -0.346 0.000 2.466 67 R HA 0.171 4.511 4.340 -0.000 0.000 0.279 67 R C 0.252 176.460 176.300 -0.153 0.000 0.976 67 R CA 0.023 55.982 56.100 -0.234 0.000 1.081 67 R CB 0.219 30.442 30.300 -0.130 0.000 1.215 67 R HN 0.324 nan 8.270 nan 0.000 0.546 68 Q N -0.975 118.717 119.800 -0.179 0.000 2.494 68 Q HA -0.191 4.149 4.340 -0.000 0.000 0.266 68 Q C -0.880 175.058 176.000 -0.104 0.000 1.053 68 Q CA 0.790 56.502 55.803 -0.152 0.000 1.029 68 Q CB -1.586 27.107 28.738 -0.076 0.000 1.423 68 Q HN 0.481 nan 8.270 nan 0.000 0.516 69 A N 0.193 122.812 122.820 -0.335 0.000 2.511 69 A HA 0.440 4.760 4.320 -0.000 0.000 0.242 69 A C 1.115 178.420 177.584 -0.465 0.000 1.069 69 A CA 0.386 52.037 52.037 -0.644 0.000 0.763 69 A CB 0.136 18.288 19.000 -1.413 0.000 1.001 69 A HN 0.635 nan 8.150 nan 0.000 0.498 70 T N -0.500 113.754 114.554 -0.499 0.000 2.887 70 T HA 0.190 4.540 4.350 -0.000 0.000 0.371 70 T C 1.001 175.418 174.700 -0.472 0.000 1.126 70 T CA 0.587 62.383 62.100 -0.507 0.000 1.043 70 T CB 0.271 68.890 68.868 -0.415 0.000 1.362 70 T HN 1.132 nan 8.240 nan 0.000 0.525 71 V N 0.342 120.034 119.914 -0.370 0.000 3.572 71 V HA 0.088 4.208 4.120 -0.000 0.000 0.260 71 V C 2.223 178.202 176.094 -0.192 0.000 1.324 71 V CA 0.336 62.472 62.300 -0.273 0.000 1.068 71 V CB -0.206 31.477 31.823 -0.233 0.000 0.837 71 V HN 0.800 nan 8.190 nan 0.000 0.450 72 Q N -0.341 119.346 119.800 -0.188 0.000 2.436 72 Q HA -0.119 4.221 4.340 -0.000 0.000 0.209 72 Q C 1.594 177.533 176.000 -0.101 0.000 0.965 72 Q CA 1.063 56.795 55.803 -0.119 0.000 0.910 72 Q CB -0.175 28.495 28.738 -0.114 0.000 0.980 72 Q HN 0.690 nan 8.270 nan 0.000 0.491 73 Q N -0.318 119.382 119.800 -0.166 0.000 2.402 73 Q HA 0.149 4.489 4.340 -0.000 0.000 0.206 73 Q C 1.887 177.897 176.000 0.016 0.000 0.919 73 Q CA -0.046 55.692 55.803 -0.108 0.000 0.923 73 Q CB 0.404 28.999 28.738 -0.238 0.000 1.048 73 Q HN 0.193 nan 8.270 nan 0.000 0.515 74 L N 0.557 121.747 121.223 -0.055 0.000 2.095 74 L HA -0.076 4.264 4.340 -0.000 0.000 0.204 74 L C 2.094 179.055 176.870 0.152 0.000 1.080 74 L CA 1.154 56.091 54.840 0.162 0.000 0.759 74 L CB -0.263 41.837 42.059 0.069 0.000 0.914 74 L HN 0.124 nan 8.230 nan 0.000 0.439 75 V N -0.857 119.085 119.914 0.046 0.000 2.358 75 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 75 V C 2.250 178.364 176.094 0.033 0.000 1.047 75 V CA 1.642 63.963 62.300 0.035 0.000 1.035 75 V CB -0.807 31.020 31.823 0.007 0.000 0.658 75 V HN 0.286 nan 8.190 nan 0.000 0.452 76 D N 0.494 120.912 120.400 0.031 0.000 2.127 76 D HA -0.206 4.434 4.640 -0.000 0.000 0.190 76 D C 1.832 178.158 176.300 0.044 0.000 1.000 76 D CA 1.700 55.717 54.000 0.028 0.000 0.839 76 D CB -0.342 40.479 40.800 0.034 0.000 0.955 76 D HN 0.406 nan 8.370 nan 0.000 0.446 77 L N 0.307 121.594 121.223 0.107 0.000 2.650 77 L HA 0.089 4.429 4.340 -0.000 0.000 0.235 77 L C 1.329 178.297 176.870 0.164 0.000 1.149 77 L CA 0.109 55.015 54.840 0.110 0.000 0.887 77 L CB 0.139 42.251 42.059 0.088 0.000 1.021 77 L HN 0.054 nan 8.230 nan 0.000 0.441 78 L N -2.056 119.236 121.223 0.115 0.000 2.693 78 L HA 0.031 4.371 4.340 -0.000 0.000 0.235 78 L C 1.449 178.207 176.870 -0.187 0.000 1.127 78 L CA -0.217 54.661 54.840 0.064 0.000 0.914 78 L CB 0.384 42.490 42.059 0.078 0.000 1.193 78 L HN 0.389 nan 8.230 nan 0.000 0.502 79 C N -1.311 117.852 119.300 -0.228 0.000 2.426 79 C HA 0.039 4.499 4.460 -0.000 0.000 0.318 79 C C 2.396 177.242 174.990 -0.240 0.000 1.451 79 C CA -0.258 58.479 59.018 -0.468 0.000 2.090 79 C CB -0.142 27.429 27.740 -0.283 0.000 2.151 79 C HN 0.409 nan 8.230 nan 0.000 0.608 80 R N 0.993 121.442 120.500 -0.084 0.000 2.395 80 R HA -0.010 4.330 4.340 -0.000 0.000 0.202 80 R C 0.606 176.898 176.300 -0.013 0.000 1.088 80 R CA 0.769 56.864 56.100 -0.009 0.000 1.090 80 R CB -0.175 30.147 30.300 0.037 0.000 0.876 80 R HN 0.405 nan 8.270 nan 0.000 0.477 81 L N 0.214 121.409 121.223 -0.048 0.000 3.360 81 L HA 0.160 4.500 4.340 -0.000 0.000 0.303 81 L C -0.109 176.755 176.870 -0.011 0.000 1.218 81 L CA 0.427 55.237 54.840 -0.049 0.000 1.059 81 L CB 0.473 42.525 42.059 -0.013 0.000 1.468 81 L HN 0.149 nan 8.230 nan 0.000 0.614 82 E N -0.063 120.113 120.200 -0.040 0.000 3.286 82 E HA -0.222 4.128 4.350 -0.000 0.000 0.292 82 E C 0.448 177.153 176.600 0.175 0.000 0.928 82 E CA 0.485 56.959 56.400 0.124 0.000 0.982 82 E CB -1.831 27.983 29.700 0.189 0.000 1.500 82 E HN 0.343 nan 8.360 nan 0.000 0.441 83 L N 1.199 122.441 121.223 0.031 0.000 2.865 83 L HA 0.158 4.498 4.340 -0.000 0.000 0.233 83 L C 1.282 178.194 176.870 0.070 0.000 1.320 83 L CA -0.287 54.604 54.840 0.085 0.000 1.225 83 L CB -0.282 41.819 42.059 0.070 0.000 1.542 83 L HN 0.050 nan 8.230 nan 0.000 0.432 84 Y N -0.161 120.171 120.300 0.054 0.000 2.224 84 Y HA -0.228 4.322 4.550 -0.000 0.000 0.289 84 Y C 2.343 178.269 175.900 0.043 0.000 1.146 84 Y CA 0.963 59.093 58.100 0.050 0.000 1.182 84 Y CB -0.368 38.117 38.460 0.042 0.000 0.983 84 Y HN 0.309 nan 8.280 nan 0.000 0.524 85 R N 0.135 120.765 120.500 0.217 0.000 2.204 85 R HA -0.250 4.090 4.340 -0.000 0.000 0.253 85 R C 2.136 178.488 176.300 0.087 0.000 1.172 85 R CA 1.323 57.499 56.100 0.126 0.000 0.994 85 R CB -0.891 29.468 30.300 0.098 0.000 0.874 85 R HN 0.431 nan 8.270 nan 0.000 0.462 86 A N 1.460 124.323 122.820 0.072 0.000 1.884 86 A HA 0.264 4.584 4.320 -0.000 0.000 0.212 86 A C 2.406 180.017 177.584 0.045 0.000 1.265 86 A CA 0.636 52.695 52.037 0.037 0.000 0.626 86 A CB -0.674 18.327 19.000 0.002 0.000 0.943 86 A HN 0.280 nan 8.150 nan 0.000 0.466 87 A N 0.208 123.057 122.820 0.049 0.000 2.148 87 A HA -0.248 4.072 4.320 -0.000 0.000 0.222 87 A C 1.943 179.571 177.584 0.073 0.000 1.161 87 A CA 1.724 53.790 52.037 0.049 0.000 0.662 87 A CB -0.762 18.256 19.000 0.029 0.000 0.799 87 A HN 0.693 nan 8.150 nan 0.000 0.466 88 Q N -0.382 119.474 119.800 0.093 0.000 2.226 88 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 88 Q C 2.061 178.115 176.000 0.090 0.000 0.975 88 Q CA 1.689 57.551 55.803 0.099 0.000 0.866 88 Q CB -0.619 28.179 28.738 0.100 0.000 0.915 88 Q HN 1.015 nan 8.270 nan 0.000 0.440 89 I N -1.569 119.047 120.570 0.077 0.000 2.585 89 I HA 0.026 4.196 4.170 -0.000 0.000 0.254 89 I C 2.117 178.282 176.117 0.081 0.000 1.129 89 I CA 0.486 61.837 61.300 0.085 0.000 1.455 89 I CB -0.248 37.793 38.000 0.068 0.000 1.111 89 I HN 0.058 nan 8.210 nan 0.000 0.433 90 I N 0.232 120.829 120.570 0.045 0.000 3.749 90 I HA 0.127 4.297 4.170 -0.000 0.000 0.314 90 I C 1.178 177.343 176.117 0.080 0.000 1.278 90 I CA 0.410 61.724 61.300 0.023 0.000 1.158 90 I CB 0.312 38.283 38.000 -0.048 0.000 1.018 90 I HN 0.347 nan 8.210 nan 0.000 0.435 91 L N 0.731 122.018 121.223 0.106 0.000 2.701 91 L HA 0.304 4.644 4.340 -0.000 0.000 0.238 91 L C 0.603 177.556 176.870 0.139 0.000 1.106 91 L CA 0.340 55.249 54.840 0.115 0.000 0.898 91 L CB -0.149 41.965 42.059 0.091 0.000 1.188 91 L HN 0.380 nan 8.230 nan 0.000 0.508 92 N N -0.211 118.585 118.700 0.160 0.000 2.482 92 N HA -0.090 4.650 4.740 -0.000 0.000 0.220 92 N C 0.785 176.463 175.510 0.279 0.000 1.255 92 N CA 0.100 53.258 53.050 0.181 0.000 0.850 92 N CB 0.190 38.785 38.487 0.180 0.000 1.127 92 N HN 0.519 nan 8.380 nan 0.000 0.475 93 W N 0.807 122.128 121.300 0.035 0.000 4.862 93 W HA 0.161 4.821 4.660 0.000 0.000 0.164 93 W C -0.472 176.051 176.519 0.006 0.000 1.072 93 W CA 0.170 57.530 57.345 0.025 0.000 1.730 93 W CB 0.368 29.819 29.460 -0.014 0.000 0.542 93 W HN -0.288 nan 8.180 nan 0.000 1.046 94 K N 0.000 120.597 120.400 0.328 0.000 2.780 94 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 94 K CA 0.000 56.406 56.287 0.198 0.000 0.838 94 K CB 0.000 32.541 32.500 0.068 0.000 1.064 94 K HN 0.000 nan 8.250 nan 0.000 0.543