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 1dch_1_A DATA FIRST_RESID 6 DATA SEQUENCE HRLSAEERDQ LLPNLRAVGW NELEGRDAIF KQFHFKDFNR AFGFMTRVAL DATA SEQUENCE QAEKLDHHPE WFNVYNKVHI TLSTHECAGL SERDINLASF IEQVAVSMT 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.325 175.328 -0.005 0.000 0.993 6 H CA 0.000 56.043 56.048 -0.009 0.000 1.023 6 H CB 0.000 29.758 29.762 -0.006 0.000 1.292 7 R N 3.046 123.546 120.500 0.000 0.000 4.478 7 R HA -0.021 4.319 4.340 -0.000 0.000 0.228 7 R C -0.198 176.104 176.300 0.003 0.000 0.457 7 R CA -0.138 55.965 56.100 0.005 0.000 0.951 7 R CB -2.840 27.462 30.300 0.002 0.000 0.917 7 R HN 0.599 nan 8.270 nan 0.000 0.295 8 L N 3.304 124.529 121.223 0.004 0.000 2.954 8 L HA -0.229 4.111 4.340 -0.000 0.000 0.316 8 L C 0.949 177.821 176.870 0.003 0.000 1.192 8 L CA 1.217 56.057 54.840 0.001 0.000 0.863 8 L CB -0.423 41.638 42.059 0.004 0.000 1.198 8 L HN 0.800 nan 8.230 nan 0.000 0.519 9 S N 2.475 118.176 115.700 0.000 0.000 2.645 9 S HA 0.445 4.915 4.470 -0.000 0.000 0.266 9 S C 1.048 175.650 174.600 0.004 0.000 1.258 9 S CA -0.325 57.876 58.200 0.002 0.000 0.990 9 S CB 1.740 64.939 63.200 -0.001 0.000 0.967 9 S HN 0.660 nan 8.310 nan 0.000 0.556 10 A N 0.401 123.224 122.820 0.005 0.000 1.902 10 A HA -0.075 4.244 4.320 -0.000 0.000 0.217 10 A C 2.116 179.703 177.584 0.005 0.000 1.181 10 A CA 1.647 53.688 52.037 0.007 0.000 0.623 10 A CB -1.215 17.789 19.000 0.007 0.000 0.818 10 A HN 0.986 nan 8.150 nan 0.000 0.443 11 E N -0.459 119.742 120.200 0.002 0.000 2.085 11 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 11 E C 1.958 178.558 176.600 -0.001 0.000 0.994 11 E CA 1.577 57.977 56.400 0.001 0.000 0.801 11 E CB -0.034 29.666 29.700 -0.000 0.000 0.743 11 E HN 0.784 nan 8.360 nan 0.000 0.453 12 E N -0.092 120.107 120.200 -0.002 0.000 2.024 12 E HA -0.143 4.206 4.350 -0.000 0.000 0.190 12 E C 2.210 178.808 176.600 -0.004 0.000 0.974 12 E CA 0.755 57.152 56.400 -0.005 0.000 0.810 12 E CB -0.216 29.480 29.700 -0.008 0.000 0.775 12 E HN 0.159 nan 8.360 nan 0.000 0.453 13 R N 1.473 121.972 120.500 -0.002 0.000 2.174 13 R HA -0.249 4.090 4.340 -0.000 0.000 0.253 13 R C 1.092 177.394 176.300 0.005 0.000 1.165 13 R CA 1.935 58.035 56.100 0.001 0.000 0.984 13 R CB -0.480 29.824 30.300 0.006 0.000 0.873 13 R HN 0.149 nan 8.270 nan 0.000 0.456 14 D N 1.171 121.575 120.400 0.006 0.000 2.096 14 D HA -0.184 4.456 4.640 -0.000 0.000 0.200 14 D C 2.430 178.733 176.300 0.005 0.000 0.980 14 D CA 2.581 56.586 54.000 0.008 0.000 0.860 14 D CB -0.758 40.047 40.800 0.008 0.000 1.005 14 D HN 0.512 nan 8.370 nan 0.000 0.449 15 Q N 0.782 120.583 119.800 0.001 0.000 2.268 15 Q HA -0.169 4.171 4.340 -0.000 0.000 0.210 15 Q C 2.399 178.396 176.000 -0.006 0.000 0.988 15 Q CA 1.384 57.186 55.803 -0.001 0.000 0.883 15 Q CB -0.957 27.779 28.738 -0.003 0.000 0.911 15 Q HN 0.399 nan 8.270 nan 0.000 0.430 16 L N -0.844 120.373 121.223 -0.010 0.000 2.049 16 L HA -0.068 4.272 4.340 -0.000 0.000 0.203 16 L C 2.722 179.580 176.870 -0.019 0.000 1.074 16 L CA 1.085 55.913 54.840 -0.020 0.000 0.749 16 L CB -0.680 41.361 42.059 -0.031 0.000 0.907 16 L HN 0.411 nan 8.230 nan 0.000 0.439 17 L N 0.019 121.236 121.223 -0.010 0.000 2.034 17 L HA -0.235 4.105 4.340 -0.000 0.000 0.217 17 L C -0.257 176.621 176.870 0.013 0.000 1.077 17 L CA 1.744 56.584 54.840 0.001 0.000 0.769 17 L CB -2.331 39.740 42.059 0.019 0.000 0.890 17 L HN 0.243 nan 8.230 nan 0.000 0.435 18 P HA -0.276 nan 4.420 nan 0.000 0.211 18 P C 0.865 178.182 177.300 0.028 0.000 0.948 18 P CA 2.260 65.373 63.100 0.021 0.000 1.010 18 P CB -0.278 31.430 31.700 0.013 0.000 0.737 19 N N -0.613 118.098 118.700 0.018 0.000 2.096 19 N HA -0.181 4.559 4.740 -0.000 0.000 0.195 19 N C 1.889 177.429 175.510 0.049 0.000 1.017 19 N CA 1.289 54.355 53.050 0.026 0.000 0.870 19 N CB -1.030 37.465 38.487 0.014 0.000 1.024 19 N HN 0.185 nan 8.380 nan 0.000 0.434 20 L N 0.336 121.578 121.223 0.030 0.000 1.994 20 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 20 L C 2.407 179.376 176.870 0.166 0.000 1.071 20 L CA 1.196 56.072 54.840 0.061 0.000 0.745 20 L CB -0.313 41.694 42.059 -0.087 0.000 0.892 20 L HN 0.208 nan 8.230 nan 0.000 0.431 21 R N 0.039 120.604 120.500 0.108 0.000 2.096 21 R HA -0.206 4.133 4.340 -0.000 0.000 0.240 21 R C 2.354 178.703 176.300 0.080 0.000 1.139 21 R CA 1.490 57.652 56.100 0.102 0.000 0.952 21 R CB -0.761 29.581 30.300 0.070 0.000 0.854 21 R HN 0.380 nan 8.270 nan 0.000 0.436 22 A N 0.702 123.560 122.820 0.062 0.000 1.997 22 A HA -0.141 4.178 4.320 -0.000 0.000 0.221 22 A C 2.153 179.764 177.584 0.044 0.000 1.172 22 A CA 1.719 53.782 52.037 0.044 0.000 0.645 22 A CB -0.262 18.760 19.000 0.038 0.000 0.813 22 A HN 0.177 nan 8.150 nan 0.000 0.454 23 V N -2.050 117.916 119.914 0.087 0.000 3.621 23 V HA 0.404 4.524 4.120 -0.000 0.000 0.285 23 V C 1.621 177.704 176.094 -0.017 0.000 1.346 23 V CA 0.945 63.284 62.300 0.064 0.000 1.104 23 V CB -0.163 31.735 31.823 0.125 0.000 0.913 23 V HN 1.026 nan 8.190 nan 0.000 0.432 24 G N -1.192 107.606 108.800 -0.003 0.000 2.296 24 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.188 24 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.188 24 G C -0.276 174.570 174.900 -0.090 0.000 1.000 24 G CA -0.642 44.372 45.100 -0.144 0.000 0.672 24 G HN 0.380 nan 8.290 nan 0.000 0.483 25 W N 2.616 123.872 121.300 -0.073 0.000 2.419 25 W HA 0.657 5.317 4.660 -0.000 0.000 0.312 25 W C 0.352 176.880 176.519 0.016 0.000 1.323 25 W CA -0.704 56.624 57.345 -0.027 0.000 1.293 25 W CB 0.328 29.806 29.460 0.030 0.000 1.324 25 W HN -0.039 nan 8.180 nan 0.000 0.512 26 N N 2.269 121.126 118.700 0.261 0.000 2.489 26 N HA 0.223 4.963 4.740 -0.000 0.000 0.284 26 N C -0.531 175.138 175.510 0.265 0.000 1.158 26 N CA -0.637 52.547 53.050 0.224 0.000 0.965 26 N CB 1.068 39.682 38.487 0.211 0.000 1.195 26 N HN 0.376 nan 8.380 nan 0.000 0.506 27 E N 0.419 120.732 120.200 0.188 0.000 2.331 27 E HA 0.291 4.641 4.350 -0.000 0.000 0.272 27 E C -0.362 176.332 176.600 0.156 0.000 1.036 27 E CA -0.234 56.263 56.400 0.161 0.000 0.864 27 E CB 0.941 30.705 29.700 0.107 0.000 1.035 27 E HN 0.286 nan 8.360 nan 0.000 0.408 28 L N 2.810 124.116 121.223 0.139 0.000 2.265 28 L HA 0.224 4.563 4.340 -0.000 0.000 0.288 28 L C 0.228 177.127 176.870 0.050 0.000 1.058 28 L CA -0.417 54.474 54.840 0.085 0.000 0.809 28 L CB 1.127 43.224 42.059 0.064 0.000 1.179 28 L HN 0.578 nan 8.230 nan 0.000 0.429 29 E N 2.337 122.555 120.200 0.031 0.000 2.220 29 E HA 0.321 4.671 4.350 -0.000 0.000 0.272 29 E C 0.788 177.391 176.600 0.005 0.000 1.099 29 E CA 0.957 57.368 56.400 0.018 0.000 0.907 29 E CB 0.348 30.055 29.700 0.012 0.000 1.022 29 E HN 0.784 nan 8.360 nan 0.000 0.428 30 G N 4.549 113.354 108.800 0.009 0.000 2.796 30 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.198 30 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.198 30 G C -0.152 174.753 174.900 0.008 0.000 1.062 30 G CA -0.040 45.061 45.100 0.002 0.000 0.752 30 G HN 0.633 nan 8.290 nan 0.000 0.487 31 R N 0.147 120.657 120.500 0.017 0.000 2.799 31 R HA 0.637 4.976 4.340 -0.000 0.000 0.270 31 R C -1.840 174.487 176.300 0.044 0.000 1.010 31 R CA -0.863 55.254 56.100 0.028 0.000 0.916 31 R CB 1.264 31.581 30.300 0.028 0.000 1.228 31 R HN -0.048 nan 8.270 nan 0.000 0.469 32 D N 0.963 121.391 120.400 0.046 0.000 2.498 32 D HA 0.387 5.026 4.640 -0.000 0.000 0.229 32 D C -1.059 175.288 176.300 0.079 0.000 1.188 32 D CA 0.465 54.499 54.000 0.057 0.000 1.028 32 D CB 0.271 41.098 40.800 0.045 0.000 1.087 32 D HN 0.647 nan 8.370 nan 0.000 0.510 33 A N 2.746 125.627 122.820 0.101 0.000 2.594 33 A HA 0.719 5.039 4.320 -0.000 0.000 0.291 33 A C -1.114 176.592 177.584 0.203 0.000 1.105 33 A CA -0.850 51.274 52.037 0.145 0.000 0.694 33 A CB 1.510 20.591 19.000 0.135 0.000 1.291 33 A HN 0.399 nan 8.150 nan 0.000 0.410 34 I N -0.208 120.536 120.570 0.290 0.000 2.534 34 I HA 0.794 4.963 4.170 -0.000 0.000 0.288 34 I C -1.695 174.831 176.117 0.681 0.000 1.077 34 I CA -0.481 61.071 61.300 0.421 0.000 1.051 34 I CB 1.541 39.744 38.000 0.338 0.000 1.234 34 I HN 0.784 nan 8.210 nan 0.000 0.425 35 F N 8.086 128.287 119.950 0.418 0.000 2.611 35 F HA 0.817 5.344 4.527 -0.001 0.000 0.374 35 F C -1.090 174.675 175.800 -0.058 0.000 1.110 35 F CA -0.529 57.633 58.000 0.269 0.000 1.090 35 F CB 1.475 40.569 39.000 0.157 0.000 1.388 35 F HN 0.720 nan 8.300 nan 0.000 0.501 36 K N 2.270 121.797 120.400 -1.454 0.000 2.891 36 K HA 0.097 4.417 4.320 -0.000 0.000 0.315 36 K C -2.194 173.764 176.600 -1.071 0.000 1.197 36 K CA -0.495 54.863 56.287 -1.548 0.000 0.974 36 K CB 1.038 32.259 32.500 -2.131 0.000 1.351 36 K HN 0.921 nan 8.250 nan 0.000 0.404 37 Q N 3.362 122.596 119.800 -0.943 0.000 2.312 37 Q HA 0.654 4.994 4.340 -0.000 0.000 0.263 37 Q C -1.634 173.991 176.000 -0.625 0.000 0.995 37 Q CA -0.491 55.027 55.803 -0.475 0.000 0.853 37 Q CB 1.161 29.728 28.738 -0.285 0.000 1.300 37 Q HN 0.293 nan 8.270 nan 0.000 0.448 38 F N 2.377 122.139 119.950 -0.313 0.000 2.482 38 F HA 0.305 4.832 4.527 -0.001 0.000 0.331 38 F C -0.230 175.389 175.800 -0.303 0.000 1.115 38 F CA -0.778 56.992 58.000 -0.383 0.000 0.955 38 F CB 1.781 40.522 39.000 -0.431 0.000 1.136 38 F HN 0.719 nan 8.300 nan 0.000 0.452 39 H N 5.288 124.153 119.070 -0.342 0.000 2.725 39 H HA 0.348 4.904 4.556 -0.001 0.000 0.283 39 H C -0.899 174.227 175.328 -0.336 0.000 1.110 39 H CA -0.635 55.278 56.048 -0.224 0.000 1.289 39 H CB 0.095 29.758 29.762 -0.164 0.000 1.400 39 H HN 0.418 nan 8.280 nan 0.000 0.493 40 F N 2.690 122.314 119.950 -0.543 0.000 2.266 40 F HA 0.118 4.645 4.527 -0.001 0.000 0.287 40 F C 2.042 177.470 175.800 -0.620 0.000 1.255 40 F CA -0.210 57.500 58.000 -0.483 0.000 1.201 40 F CB 0.572 39.370 39.000 -0.337 0.000 1.450 40 F HN 0.397 nan 8.300 nan 0.000 0.510 41 K N -0.992 119.320 120.400 -0.148 0.000 2.352 41 K HA 0.103 4.423 4.320 -0.000 0.000 0.194 41 K C -1.214 175.293 176.600 -0.154 0.000 1.038 41 K CA 0.478 56.676 56.287 -0.150 0.000 1.023 41 K CB 0.106 32.573 32.500 -0.055 0.000 0.840 41 K HN 0.781 nan 8.250 nan 0.000 0.519 42 D N -3.244 117.027 120.400 -0.215 0.000 2.738 42 D HA -0.013 4.626 4.640 -0.000 0.000 0.308 42 D C 0.041 176.133 176.300 -0.347 0.000 1.311 42 D CA -0.762 53.047 54.000 -0.318 0.000 0.799 42 D CB -0.267 40.498 40.800 -0.059 0.000 1.332 42 D HN -0.186 nan 8.370 nan 0.000 0.441 43 F N 0.963 120.664 119.950 -0.417 0.000 2.128 43 F HA -0.015 4.512 4.527 -0.000 0.000 0.295 43 F C 1.892 177.652 175.800 -0.067 0.000 1.100 43 F CA 1.662 59.558 58.000 -0.173 0.000 1.260 43 F CB -0.348 38.739 39.000 0.146 0.000 1.009 43 F HN 0.492 nan 8.300 nan 0.000 0.476 44 N N 0.775 119.346 118.700 -0.215 0.000 2.192 44 N HA -0.234 4.506 4.740 -0.000 0.000 0.188 44 N C 2.041 177.395 175.510 -0.261 0.000 1.013 44 N CA 1.423 54.321 53.050 -0.253 0.000 0.863 44 N CB -0.215 38.217 38.487 -0.091 0.000 0.990 44 N HN 0.395 nan 8.380 nan 0.000 0.430 45 R N -0.055 120.300 120.500 -0.242 0.000 2.057 45 R HA 0.141 4.481 4.340 -0.000 0.000 0.224 45 R C 2.363 178.323 176.300 -0.567 0.000 1.136 45 R CA 1.034 56.971 56.100 -0.271 0.000 0.968 45 R CB -0.383 29.853 30.300 -0.106 0.000 0.863 45 R HN 0.199 nan 8.270 nan 0.000 0.433 46 A N 0.190 122.647 122.820 -0.604 0.000 1.948 46 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 46 A C 1.905 179.183 177.584 -0.510 0.000 1.177 46 A CA 1.449 53.043 52.037 -0.739 0.000 0.636 46 A CB -0.585 18.260 19.000 -0.258 0.000 0.815 46 A HN 0.407 nan 8.150 nan 0.000 0.449 47 F N 0.095 119.652 119.950 -0.654 0.000 2.473 47 F HA 0.206 4.733 4.527 -0.000 0.000 0.294 47 F C 2.304 177.860 175.800 -0.406 0.000 1.103 47 F CA 0.812 58.454 58.000 -0.596 0.000 1.442 47 F CB -0.266 38.155 39.000 -0.966 0.000 1.097 47 F HN 0.233 nan 8.300 nan 0.000 0.547 48 G N -0.095 108.538 108.800 -0.277 0.000 2.422 48 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.218 48 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.218 48 G C 1.601 176.366 174.900 -0.225 0.000 1.146 48 G CA 0.862 45.842 45.100 -0.199 0.000 0.769 48 G HN 0.416 nan 8.290 nan 0.000 0.547 49 F N 1.601 121.262 119.950 -0.482 0.000 2.031 49 F HA -0.069 4.457 4.527 -0.000 0.000 0.295 49 F C 2.821 178.406 175.800 -0.359 0.000 1.133 49 F CA 1.981 59.710 58.000 -0.452 0.000 1.188 49 F CB -0.341 38.190 39.000 -0.782 0.000 0.974 49 F HN 0.075 nan 8.300 nan 0.000 0.473 50 M N -0.268 118.940 119.600 -0.654 0.000 2.255 50 M HA -0.248 4.232 4.480 -0.000 0.000 0.259 50 M C 1.960 177.917 176.300 -0.572 0.000 1.071 50 M CA 2.065 56.846 55.300 -0.865 0.000 1.074 50 M CB -1.038 30.844 32.600 -1.196 0.000 1.384 50 M HN 0.255 nan 8.290 nan 0.000 0.415 51 T N 0.548 114.755 114.554 -0.579 0.000 2.698 51 T HA -0.049 4.300 4.350 -0.000 0.000 0.260 51 T C 1.778 176.379 174.700 -0.164 0.000 1.044 51 T CA 1.158 63.044 62.100 -0.356 0.000 1.149 51 T CB -0.123 68.565 68.868 -0.299 0.000 0.864 51 T HN 0.432 nan 8.240 nan 0.000 0.419 52 R N 0.869 121.290 120.500 -0.130 0.000 2.127 52 R HA -0.024 4.316 4.340 -0.000 0.000 0.238 52 R C 2.305 178.643 176.300 0.062 0.000 1.134 52 R CA 0.941 57.045 56.100 0.008 0.000 0.975 52 R CB -0.971 29.372 30.300 0.070 0.000 0.865 52 R HN 0.262 nan 8.270 nan 0.000 0.447 53 V N 1.359 121.256 119.914 -0.029 0.000 2.453 53 V HA -0.149 3.971 4.120 -0.000 0.000 0.247 53 V C 2.448 178.517 176.094 -0.042 0.000 1.048 53 V CA 1.891 64.177 62.300 -0.023 0.000 1.049 53 V CB -0.346 31.408 31.823 -0.114 0.000 0.672 53 V HN 0.438 nan 8.190 nan 0.000 0.457 54 A N -0.835 122.021 122.820 0.059 0.000 1.975 54 A HA 0.021 4.341 4.320 -0.000 0.000 0.215 54 A C 2.101 179.676 177.584 -0.015 0.000 1.170 54 A CA 0.825 52.909 52.037 0.078 0.000 0.656 54 A CB -0.387 18.744 19.000 0.218 0.000 0.821 54 A HN 0.462 nan 8.150 nan 0.000 0.449 55 L N -0.816 120.384 121.223 -0.039 0.000 2.261 55 L HA -0.184 4.156 4.340 -0.000 0.000 0.216 55 L C 2.590 179.385 176.870 -0.124 0.000 1.114 55 L CA 1.179 55.988 54.840 -0.053 0.000 0.777 55 L CB -0.022 42.019 42.059 -0.030 0.000 0.910 55 L HN 0.446 nan 8.230 nan 0.000 0.440 56 Q N -1.784 117.880 119.800 -0.226 0.000 2.352 56 Q HA 0.124 4.464 4.340 -0.000 0.000 0.212 56 Q C 2.005 177.776 176.000 -0.382 0.000 0.888 56 Q CA 0.655 56.206 55.803 -0.421 0.000 0.934 56 Q CB 0.670 28.831 28.738 -0.961 0.000 1.093 56 Q HN 0.501 nan 8.270 nan 0.000 0.523 57 A N 0.541 123.185 122.820 -0.295 0.000 2.016 57 A HA -0.078 4.241 4.320 -0.000 0.000 0.217 57 A C 1.790 179.111 177.584 -0.439 0.000 1.162 57 A CA 0.730 52.553 52.037 -0.356 0.000 0.662 57 A CB 0.061 18.861 19.000 -0.333 0.000 0.812 57 A HN 0.155 nan 8.150 nan 0.000 0.450 58 E N 0.074 120.148 120.200 -0.209 0.000 2.051 58 E HA -0.143 4.207 4.350 -0.000 0.000 0.189 58 E C 1.941 178.470 176.600 -0.119 0.000 0.979 58 E CA 1.109 57.455 56.400 -0.090 0.000 0.803 58 E CB -0.289 29.415 29.700 0.006 0.000 0.761 58 E HN 0.673 nan 8.360 nan 0.000 0.451 59 K N 1.021 121.341 120.400 -0.134 0.000 2.059 59 K HA -0.172 4.148 4.320 -0.000 0.000 0.212 59 K C 2.147 178.670 176.600 -0.129 0.000 1.050 59 K CA 1.402 57.615 56.287 -0.123 0.000 0.927 59 K CB -0.119 32.305 32.500 -0.126 0.000 0.714 59 K HN 0.055 nan 8.250 nan 0.000 0.447 60 L N -0.704 120.413 121.223 -0.178 0.000 2.307 60 L HA 0.048 4.387 4.340 -0.000 0.000 0.211 60 L C 0.394 177.183 176.870 -0.135 0.000 1.099 60 L CA 0.501 55.249 54.840 -0.155 0.000 0.816 60 L CB -0.222 41.725 42.059 -0.186 0.000 0.952 60 L HN 0.309 nan 8.230 nan 0.000 0.455 61 D N -0.237 120.038 120.400 -0.208 0.000 2.746 61 D HA -0.242 4.398 4.640 -0.000 0.000 0.236 61 D C 0.037 176.222 176.300 -0.191 0.000 1.129 61 D CA 0.471 54.352 54.000 -0.198 0.000 0.691 61 D CB -0.792 39.983 40.800 -0.042 0.000 1.077 61 D HN 0.358 nan 8.370 nan 0.000 0.432 62 H N 0.584 119.384 119.070 -0.451 0.000 3.036 62 H HA 0.302 4.858 4.556 -0.000 0.000 0.295 62 H C -0.877 174.171 175.328 -0.466 0.000 1.124 62 H CA -0.481 55.366 56.048 -0.334 0.000 1.507 62 H CB -0.016 29.633 29.762 -0.188 0.000 1.591 62 H HN 0.228 nan 8.280 nan 0.000 0.510 63 H N 4.165 123.080 119.070 -0.258 0.000 2.481 63 H HA 0.370 4.926 4.556 -0.000 0.000 0.339 63 H C -1.796 173.336 175.328 -0.327 0.000 1.131 63 H CA -1.375 54.509 56.048 -0.274 0.000 1.301 63 H CB 0.879 30.494 29.762 -0.245 0.000 1.476 63 H HN 0.493 nan 8.280 nan 0.000 0.529 64 P HA 0.239 nan 4.420 nan 0.000 0.284 64 P C -0.806 176.311 177.300 -0.305 0.000 1.287 64 P CA -0.846 62.066 63.100 -0.312 0.000 0.824 64 P CB 1.284 32.640 31.700 -0.574 0.000 1.180 65 E N 0.204 120.353 120.200 -0.085 0.000 2.063 65 E HA 0.303 4.653 4.350 -0.000 0.000 0.265 65 E C -0.938 175.847 176.600 0.309 0.000 0.919 65 E CA -0.440 56.013 56.400 0.087 0.000 0.756 65 E CB 0.394 30.176 29.700 0.137 0.000 1.120 65 E HN 0.358 nan 8.360 nan 0.000 0.414 66 W N 3.286 124.743 121.300 0.263 0.000 3.021 66 W HA 0.732 5.392 4.660 -0.000 0.000 0.337 66 W C -1.347 175.425 176.519 0.421 0.000 1.171 66 W CA -2.079 55.473 57.345 0.344 0.000 1.060 66 W CB 0.307 29.945 29.460 0.298 0.000 1.472 66 W HN 0.292 nan 8.180 nan 0.000 0.594 67 F N 2.496 122.728 119.950 0.470 0.000 2.767 67 F HA 0.280 4.806 4.527 -0.001 0.000 0.341 67 F C -1.314 174.670 175.800 0.308 0.000 1.192 67 F CA -0.707 57.490 58.000 0.329 0.000 1.127 67 F CB 0.878 40.077 39.000 0.333 0.000 1.388 67 F HN 0.568 nan 8.300 nan 0.000 0.574 68 N N 5.047 123.668 118.700 -0.131 0.000 2.370 68 N HA 0.601 5.341 4.740 -0.000 0.000 0.303 68 N C -0.830 174.481 175.510 -0.331 0.000 1.103 68 N CA -0.423 52.564 53.050 -0.104 0.000 0.848 68 N CB 2.419 40.893 38.487 -0.022 0.000 1.235 68 N HN 0.481 nan 8.380 nan 0.000 0.496 69 V N 2.315 122.172 119.914 -0.094 0.000 2.939 69 V HA 0.097 4.217 4.120 -0.000 0.000 0.228 69 V C 0.759 176.892 176.094 0.066 0.000 1.162 69 V CA 0.572 62.831 62.300 -0.069 0.000 1.222 69 V CB -0.765 31.097 31.823 0.065 0.000 1.053 69 V HN 0.806 nan 8.190 nan 0.000 0.504 70 Y N 2.040 122.346 120.300 0.011 0.000 3.224 70 Y HA 0.327 4.877 4.550 -0.000 0.000 0.184 70 Y C 0.613 176.629 175.900 0.193 0.000 0.891 70 Y CA 0.599 58.720 58.100 0.034 0.000 1.736 70 Y CB 0.026 38.493 38.460 0.012 0.000 1.411 70 Y HN 0.399 nan 8.280 nan 0.000 0.402 71 N N 1.686 120.291 118.700 -0.159 0.000 2.610 71 N HA 0.195 4.935 4.740 -0.000 0.000 0.309 71 N C -1.693 173.833 175.510 0.026 0.000 1.536 71 N CA -0.367 52.576 53.050 -0.179 0.000 0.954 71 N CB 0.124 38.339 38.487 -0.454 0.000 1.310 71 N HN 0.485 nan 8.380 nan 0.000 0.502 72 K N -0.958 119.526 120.400 0.140 0.000 2.535 72 K HA 0.522 4.841 4.320 -0.000 0.000 0.251 72 K C -1.593 175.087 176.600 0.134 0.000 0.942 72 K CA -0.966 55.405 56.287 0.139 0.000 0.798 72 K CB 2.480 35.029 32.500 0.081 0.000 1.267 72 K HN -0.065 nan 8.250 nan 0.000 0.434 73 V N 2.377 122.389 119.914 0.165 0.000 2.588 73 V HA 0.474 4.594 4.120 -0.000 0.000 0.304 73 V C -1.800 174.497 176.094 0.339 0.000 1.042 73 V CA -0.386 62.086 62.300 0.287 0.000 0.877 73 V CB 1.355 33.349 31.823 0.285 0.000 0.996 73 V HN 0.883 nan 8.190 nan 0.000 0.425 74 H N 6.531 125.911 119.070 0.517 0.000 2.504 74 H HA 0.632 5.187 4.556 -0.001 0.000 0.322 74 H C -0.273 175.396 175.328 0.569 0.000 1.055 74 H CA -0.550 55.789 56.048 0.485 0.000 1.231 74 H CB 1.410 31.504 29.762 0.553 0.000 1.417 74 H HN 0.639 nan 8.280 nan 0.000 0.472 75 I N 3.425 124.363 120.570 0.614 0.000 2.355 75 I HA 0.227 4.397 4.170 -0.000 0.000 0.288 75 I C -0.270 176.214 176.117 0.612 0.000 0.999 75 I CA -0.461 61.214 61.300 0.626 0.000 1.163 75 I CB 1.569 39.983 38.000 0.690 0.000 1.316 75 I HN 0.540 nan 8.210 nan 0.000 0.454 76 T N 7.551 122.422 114.554 0.528 0.000 2.758 76 T HA 0.621 4.971 4.350 -0.000 0.000 0.285 76 T C -0.127 174.783 174.700 0.351 0.000 0.981 76 T CA -0.387 61.993 62.100 0.467 0.000 0.965 76 T CB 1.256 70.322 68.868 0.329 0.000 0.927 76 T HN 0.292 nan 8.240 nan 0.000 0.448 77 L N 2.234 123.683 121.223 0.376 0.000 2.342 77 L HA 0.863 5.203 4.340 -0.000 0.000 0.271 77 L C 0.148 177.149 176.870 0.218 0.000 1.008 77 L CA -0.721 54.285 54.840 0.277 0.000 0.818 77 L CB 2.052 44.262 42.059 0.251 0.000 1.296 77 L HN 0.696 nan 8.230 nan 0.000 0.427 78 S N 0.187 116.006 115.700 0.199 0.000 2.740 78 S HA 0.094 4.564 4.470 -0.000 0.000 0.320 78 S C -0.812 173.870 174.600 0.137 0.000 0.781 78 S CA -0.747 57.546 58.200 0.155 0.000 0.746 78 S CB 0.668 63.941 63.200 0.121 0.000 0.982 78 S HN 0.610 nan 8.310 nan 0.000 0.525 79 T N 5.732 120.384 114.554 0.164 0.000 2.916 79 T HA 0.162 4.512 4.350 -0.000 0.000 0.303 79 T C 1.333 176.103 174.700 0.116 0.000 1.025 79 T CA 0.140 62.328 62.100 0.146 0.000 1.142 79 T CB 0.562 69.535 68.868 0.176 0.000 0.947 79 T HN 0.771 nan 8.240 nan 0.000 0.544 80 H N 2.845 121.904 119.070 -0.017 0.000 2.355 80 H HA 0.031 4.587 4.556 -0.000 0.000 0.303 80 H C 1.817 177.145 175.328 0.000 0.000 1.061 80 H CA 1.553 57.593 56.048 -0.014 0.000 1.368 80 H CB -0.055 29.688 29.762 -0.032 0.000 1.412 80 H HN 0.783 nan 8.280 nan 0.000 0.523 81 E N 0.301 120.364 120.200 -0.227 0.000 2.095 81 E HA -0.237 4.112 4.350 -0.000 0.000 0.212 81 E C 1.925 178.426 176.600 -0.164 0.000 1.044 81 E CA 2.816 59.047 56.400 -0.281 0.000 0.857 81 E CB -0.136 29.530 29.700 -0.057 0.000 0.764 81 E HN 0.658 nan 8.360 nan 0.000 0.462 82 C N -1.392 117.873 119.300 -0.059 0.000 2.563 82 C HA 0.785 5.245 4.460 -0.000 0.000 0.307 82 C C 1.037 176.017 174.990 -0.016 0.000 1.371 82 C CA -0.484 58.512 59.018 -0.037 0.000 1.772 82 C CB -0.739 26.994 27.740 -0.013 0.000 2.283 82 C HN 0.437 nan 8.230 nan 0.000 0.570 83 A N -0.101 122.708 122.820 -0.019 0.000 2.624 83 A HA 0.251 4.571 4.320 -0.000 0.000 0.302 83 A C 0.896 178.497 177.584 0.029 0.000 1.504 83 A CA 1.420 53.464 52.037 0.012 0.000 0.804 83 A CB -1.666 17.335 19.000 0.002 0.000 1.020 83 A HN 2.055 nan 8.150 nan 0.000 0.444 84 G N -2.406 106.419 108.800 0.041 0.000 2.606 84 G HA2 0.612 4.572 3.960 -0.000 0.000 0.300 84 G HA3 0.612 4.572 3.960 -0.000 0.000 0.300 84 G C -1.001 173.937 174.900 0.065 0.000 1.360 84 G CA -0.419 44.709 45.100 0.047 0.000 0.783 84 G HN 1.035 nan 8.290 nan 0.000 0.484 85 L N 2.233 123.490 121.223 0.057 0.000 2.407 85 L HA 0.530 4.870 4.340 -0.000 0.000 0.282 85 L C 0.982 177.868 176.870 0.028 0.000 1.110 85 L CA -0.159 54.714 54.840 0.053 0.000 0.863 85 L CB 0.261 42.349 42.059 0.049 0.000 1.207 85 L HN 0.692 nan 8.230 nan 0.000 0.454 86 S N 2.841 118.556 115.700 0.024 0.000 2.681 86 S HA 0.394 4.863 4.470 -0.000 0.000 0.299 86 S C 0.972 175.545 174.600 -0.045 0.000 1.113 86 S CA -0.445 57.753 58.200 -0.003 0.000 1.013 86 S CB 1.229 64.435 63.200 0.009 0.000 1.076 86 S HN 0.624 nan 8.310 nan 0.000 0.534 87 E N 1.675 121.843 120.200 -0.054 0.000 2.273 87 E HA -0.283 4.067 4.350 -0.000 0.000 0.198 87 E C 1.778 178.300 176.600 -0.130 0.000 1.002 87 E CA 1.170 57.524 56.400 -0.078 0.000 0.828 87 E CB -0.620 29.045 29.700 -0.058 0.000 0.747 87 E HN 0.814 nan 8.360 nan 0.000 0.491 88 R N 1.598 122.007 120.500 -0.153 0.000 2.094 88 R HA -0.163 4.177 4.340 -0.000 0.000 0.239 88 R C 1.593 177.613 176.300 -0.467 0.000 1.137 88 R CA 2.289 58.218 56.100 -0.284 0.000 0.943 88 R CB -0.141 29.999 30.300 -0.267 0.000 0.850 88 R HN 0.266 nan 8.270 nan 0.000 0.433 89 D N -0.066 120.074 120.400 -0.433 0.000 2.347 89 D HA -0.087 4.553 4.640 -0.000 0.000 0.213 89 D C 1.739 177.888 176.300 -0.251 0.000 0.985 89 D CA 0.292 54.076 54.000 -0.360 0.000 0.879 89 D CB 0.111 40.842 40.800 -0.114 0.000 0.919 89 D HN 0.245 nan 8.370 nan 0.000 0.526 90 I N 2.328 122.777 120.570 -0.202 0.000 2.202 90 I HA -0.193 3.977 4.170 -0.000 0.000 0.242 90 I C 2.105 178.118 176.117 -0.174 0.000 1.091 90 I CA 0.673 61.865 61.300 -0.179 0.000 1.368 90 I CB -1.121 36.806 38.000 -0.121 0.000 1.058 90 I HN -0.020 nan 8.210 nan 0.000 0.410 91 N N 0.799 119.406 118.700 -0.155 0.000 2.025 91 N HA -0.190 4.549 4.740 -0.000 0.000 0.194 91 N C 1.951 177.406 175.510 -0.093 0.000 1.044 91 N CA 1.161 54.144 53.050 -0.112 0.000 0.851 91 N CB -0.698 37.710 38.487 -0.132 0.000 1.036 91 N HN 0.176 nan 8.380 nan 0.000 0.422 92 L N 1.527 122.648 121.223 -0.171 0.000 2.013 92 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 92 L C 2.192 179.037 176.870 -0.042 0.000 1.073 92 L CA 1.849 56.608 54.840 -0.136 0.000 0.753 92 L CB -1.134 40.791 42.059 -0.223 0.000 0.890 92 L HN 0.185 nan 8.230 nan 0.000 0.432 93 A N -1.864 120.850 122.820 -0.177 0.000 1.972 93 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 93 A C 2.345 179.861 177.584 -0.112 0.000 1.169 93 A CA 1.811 53.673 52.037 -0.291 0.000 0.635 93 A CB -0.786 17.652 19.000 -0.937 0.000 0.810 93 A HN 0.565 nan 8.150 nan 0.000 0.446 94 S N -0.930 114.727 115.700 -0.071 0.000 2.368 94 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 94 S C 1.657 176.315 174.600 0.096 0.000 1.030 94 S CA 1.411 59.613 58.200 0.003 0.000 0.999 94 S CB -0.515 62.683 63.200 -0.004 0.000 0.844 94 S HN 0.669 nan 8.310 nan 0.000 0.459 95 F N 2.846 122.785 119.950 -0.019 0.000 2.075 95 F HA -0.069 4.458 4.527 -0.001 0.000 0.297 95 F C 1.909 177.752 175.800 0.072 0.000 1.113 95 F CA 1.064 59.069 58.000 0.009 0.000 1.218 95 F CB -0.504 38.476 39.000 -0.032 0.000 0.984 95 F HN 0.072 nan 8.300 nan 0.000 0.472 96 I N 0.307 121.125 120.570 0.414 0.000 2.185 96 I HA -0.331 3.839 4.170 -0.000 0.000 0.246 96 I C 2.337 178.698 176.117 0.406 0.000 1.088 96 I CA 1.627 63.174 61.300 0.412 0.000 1.347 96 I CB -0.772 37.536 38.000 0.513 0.000 1.041 96 I HN 0.270 nan 8.210 nan 0.000 0.415 97 E N 0.475 120.887 120.200 0.354 0.000 2.028 97 E HA -0.240 4.110 4.350 -0.000 0.000 0.190 97 E C 2.101 178.803 176.600 0.170 0.000 0.984 97 E CA 1.018 57.630 56.400 0.353 0.000 0.800 97 E CB -0.330 29.552 29.700 0.304 0.000 0.758 97 E HN 0.447 nan 8.360 nan 0.000 0.448 98 Q N 0.411 120.229 119.800 0.031 0.000 2.325 98 Q HA -0.143 4.196 4.340 -0.000 0.000 0.211 98 Q C 1.970 177.891 176.000 -0.131 0.000 0.988 98 Q CA 1.297 57.045 55.803 -0.090 0.000 0.887 98 Q CB 0.091 28.714 28.738 -0.190 0.000 0.915 98 Q HN 0.102 nan 8.270 nan 0.000 0.440 99 V N -1.037 118.817 119.914 -0.100 0.000 2.575 99 V HA 0.003 4.123 4.120 -0.000 0.000 0.242 99 V C 2.083 178.311 176.094 0.224 0.000 1.045 99 V CA 1.132 63.430 62.300 -0.003 0.000 1.065 99 V CB -1.016 30.794 31.823 -0.022 0.000 0.717 99 V HN 0.378 nan 8.190 nan 0.000 0.467 100 A N 0.439 123.453 122.820 0.324 0.000 2.024 100 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 100 A C 2.236 179.904 177.584 0.141 0.000 1.164 100 A CA 1.963 54.136 52.037 0.226 0.000 0.643 100 A CB -0.682 18.375 19.000 0.095 0.000 0.806 100 A HN 0.385 nan 8.150 nan 0.000 0.451 101 V N -0.366 119.609 119.914 0.101 0.000 3.141 101 V HA -0.116 4.003 4.120 -0.000 0.000 0.265 101 V C 2.290 178.409 176.094 0.043 0.000 1.126 101 V CA 1.782 64.112 62.300 0.050 0.000 1.141 101 V CB -0.470 31.372 31.823 0.031 0.000 0.743 101 V HN 0.514 nan 8.190 nan 0.000 0.492 102 S N -0.571 115.164 115.700 0.059 0.000 2.515 102 S HA 0.144 4.613 4.470 -0.000 0.000 0.231 102 S C 0.981 175.616 174.600 0.059 0.000 0.987 102 S CA 0.773 58.998 58.200 0.043 0.000 0.936 102 S CB -0.190 63.031 63.200 0.034 0.000 0.766 102 S HN 0.489 nan 8.310 nan 0.000 0.528 103 M N 1.458 121.119 119.600 0.102 0.000 2.386 103 M HA 0.301 4.781 4.480 -0.000 0.000 0.245 103 M C -0.410 175.958 176.300 0.113 0.000 0.982 103 M CA 0.124 55.509 55.300 0.141 0.000 0.860 103 M CB 1.383 34.118 32.600 0.224 0.000 1.371 103 M HN -0.035 nan 8.290 nan 0.000 0.425 104 T N 0.000 114.583 114.554 0.048 0.000 3.816 104 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 104 T CA 0.000 62.114 62.100 0.024 0.000 1.349 104 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658