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 1rbl_1_I DATA FIRST_RESID 2 DATA SEQUENCE SMKTLPKERR FETFSYLPPL SDRQIAAQIE YMIEQGFHPL IEFNEHSNPE DATA SEQUENCE XXXXXXXXXX XXEFYWTMWK LPLFACAAPQ QVLDEVRECR SEYGDCYIRV DATA SEQUENCE AGFDNIKECQ TSSFIVHRPG R 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.203 58.200 0.004 0.000 1.107 2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 3 M N 1.204 120.808 119.600 0.006 0.000 4.047 3 M HA 0.007 4.487 4.480 0.000 0.000 0.157 3 M C -1.911 174.394 176.300 0.008 0.000 1.532 3 M CA 0.140 55.444 55.300 0.008 0.000 1.097 3 M CB -1.172 31.432 32.600 0.007 0.000 1.346 3 M HN 0.386 nan 8.290 nan 0.000 0.190 4 K N 3.315 123.721 120.400 0.010 0.000 2.164 4 K HA 0.588 4.908 4.320 0.000 0.000 0.258 4 K C -0.411 176.197 176.600 0.012 0.000 0.951 4 K CA -0.661 55.632 56.287 0.011 0.000 0.844 4 K CB 2.083 34.590 32.500 0.013 0.000 1.099 4 K HN 0.758 nan 8.250 nan 0.000 0.435 5 T N 2.785 117.346 114.554 0.011 0.000 2.799 5 T HA 0.070 4.420 4.350 0.000 0.000 0.296 5 T C 0.376 175.086 174.700 0.015 0.000 0.947 5 T CA -0.420 61.688 62.100 0.012 0.000 1.141 5 T CB 0.131 69.004 68.868 0.010 0.000 0.891 5 T HN 0.288 nan 8.240 nan 0.000 0.533 6 L N 6.999 128.234 121.223 0.019 0.000 2.513 6 L HA 0.267 4.607 4.340 0.000 0.000 0.272 6 L C -1.848 175.034 176.870 0.020 0.000 1.187 6 L CA -1.045 53.810 54.840 0.026 0.000 0.895 6 L CB -0.015 42.065 42.059 0.036 0.000 1.147 6 L HN 0.448 nan 8.230 nan 0.000 0.483 7 P HA 0.194 nan 4.420 nan 0.000 0.272 7 P C -1.461 175.844 177.300 0.007 0.000 1.240 7 P CA -0.371 62.736 63.100 0.011 0.000 0.791 7 P CB 0.395 32.100 31.700 0.008 0.000 0.978 8 K N 1.537 121.938 120.400 0.002 0.000 2.234 8 K HA 0.394 4.714 4.320 0.000 0.000 0.277 8 K C -0.122 176.470 176.600 -0.013 0.000 1.038 8 K CA -0.351 55.933 56.287 -0.005 0.000 0.888 8 K CB 1.199 33.697 32.500 -0.003 0.000 1.091 8 K HN 0.470 nan 8.250 nan 0.000 0.467 9 E N 2.919 123.100 120.200 -0.033 0.000 2.304 9 E HA 0.118 4.468 4.350 0.000 0.000 0.277 9 E C -1.211 175.335 176.600 -0.091 0.000 0.898 9 E CA -0.778 55.596 56.400 -0.044 0.000 0.764 9 E CB 1.763 31.432 29.700 -0.052 0.000 1.216 9 E HN 0.396 nan 8.360 nan 0.000 0.419 10 R N 3.092 123.535 120.500 -0.094 0.000 2.590 10 R HA 0.171 4.511 4.340 0.000 0.000 0.274 10 R C -0.350 175.702 176.300 -0.413 0.000 1.061 10 R CA 0.049 56.006 56.100 -0.238 0.000 1.081 10 R CB 0.446 30.608 30.300 -0.231 0.000 0.984 10 R HN 0.457 nan 8.270 nan 0.000 0.448 11 R N 2.885 123.045 120.500 -0.567 0.000 2.943 11 R HA 0.366 4.706 4.340 0.000 0.000 0.246 11 R C -0.476 175.288 176.300 -0.892 0.000 1.201 11 R CA -0.702 55.074 56.100 -0.540 0.000 1.056 11 R CB 0.428 30.592 30.300 -0.227 0.000 1.243 11 R HN 0.596 nan 8.270 nan 0.000 0.498 12 F N 0.502 120.485 119.950 0.054 0.000 2.605 12 F HA 0.239 4.766 4.527 0.000 0.000 0.391 12 F C 0.248 176.090 175.800 0.069 0.000 1.429 12 F CA -0.416 57.622 58.000 0.063 0.000 1.138 12 F CB 0.404 39.462 39.000 0.097 0.000 1.198 12 F HN 0.327 nan 8.300 nan 0.000 0.516 13 E N -0.675 119.606 120.200 0.135 0.000 3.295 13 E HA -0.218 4.132 4.350 0.000 0.000 0.276 13 E C -0.037 176.625 176.600 0.103 0.000 1.444 13 E CA 1.141 57.596 56.400 0.091 0.000 1.960 13 E CB -1.063 28.654 29.700 0.027 0.000 1.995 13 E HN 0.213 nan 8.360 nan 0.000 0.507 14 T N 1.313 115.856 114.554 -0.019 0.000 2.871 14 T HA 0.205 4.555 4.350 0.000 0.000 0.296 14 T C 0.605 175.226 174.700 -0.132 0.000 0.998 14 T CA 0.977 62.954 62.100 -0.206 0.000 1.162 14 T CB -0.232 68.362 68.868 -0.456 0.000 0.947 14 T HN 0.398 nan 8.240 nan 0.000 0.536 15 F N 0.575 120.599 119.950 0.124 0.000 2.544 15 F HA -0.263 4.264 4.527 0.000 0.000 0.389 15 F C 1.948 177.837 175.800 0.147 0.000 0.588 15 F CA 0.780 58.836 58.000 0.093 0.000 1.461 15 F CB -2.645 36.360 39.000 0.008 0.000 1.995 15 F HN 0.675 nan 8.300 nan 0.000 0.282 16 S N -1.408 114.503 115.700 0.352 0.000 2.607 16 S HA 0.032 4.502 4.470 0.000 0.000 0.224 16 S C 1.222 175.910 174.600 0.146 0.000 0.969 16 S CA 0.777 59.144 58.200 0.278 0.000 0.927 16 S CB -0.444 62.938 63.200 0.303 0.000 0.772 16 S HN 0.424 nan 8.310 nan 0.000 0.533 17 Y N 1.219 121.602 120.300 0.137 0.000 2.458 17 Y HA 0.504 5.054 4.550 0.000 0.000 0.256 17 Y C 0.730 176.681 175.900 0.086 0.000 1.159 17 Y CA -0.602 57.555 58.100 0.095 0.000 1.261 17 Y CB 0.149 38.650 38.460 0.068 0.000 1.119 17 Y HN 0.223 nan 8.280 nan 0.000 0.524 18 L N 0.748 122.100 121.223 0.216 0.000 2.416 18 L HA 0.376 4.716 4.340 0.000 0.000 0.262 18 L C -1.985 174.929 176.870 0.073 0.000 1.093 18 L CA -2.289 52.623 54.840 0.120 0.000 0.801 18 L CB 0.228 42.334 42.059 0.078 0.000 1.191 18 L HN -0.136 nan 8.230 nan 0.000 0.459 19 P HA 0.016 nan 4.420 nan 0.000 0.264 19 P C -2.432 174.876 177.300 0.015 0.000 1.179 19 P CA -0.544 62.567 63.100 0.019 0.000 0.763 19 P CB -0.402 31.299 31.700 0.002 0.000 0.806 20 P HA -0.031 nan 4.420 nan 0.000 0.261 20 P C -0.336 176.964 177.300 0.000 0.000 1.173 20 P CA 0.528 63.643 63.100 0.026 0.000 0.760 20 P CB 0.207 31.921 31.700 0.023 0.000 0.783 21 L N 2.375 123.596 121.223 -0.004 0.000 2.410 21 L HA 0.117 4.457 4.340 0.000 0.000 0.273 21 L C 1.195 178.054 176.870 -0.019 0.000 1.152 21 L CA -0.288 54.521 54.840 -0.051 0.000 0.855 21 L CB 0.189 42.191 42.059 -0.095 0.000 1.129 21 L HN 0.471 nan 8.230 nan 0.000 0.463 22 S N 0.488 116.168 115.700 -0.034 0.000 2.589 22 S HA 0.020 4.490 4.470 0.000 0.000 0.265 22 S C 0.543 175.141 174.600 -0.004 0.000 1.342 22 S CA -0.646 57.545 58.200 -0.015 0.000 1.005 22 S CB 1.035 64.222 63.200 -0.023 0.000 0.909 22 S HN 0.637 nan 8.310 nan 0.000 0.555 23 D N 0.375 120.782 120.400 0.011 0.000 2.309 23 D HA 0.004 4.644 4.640 0.000 0.000 0.212 23 D C 2.031 178.342 176.300 0.018 0.000 0.968 23 D CA 0.952 54.967 54.000 0.025 0.000 0.882 23 D CB 0.003 40.817 40.800 0.024 0.000 0.918 23 D HN 0.533 nan 8.370 nan 0.000 0.503 24 R N -0.361 120.139 120.500 -0.000 0.000 2.127 24 R HA 0.067 4.407 4.340 0.000 0.000 0.217 24 R C 2.079 178.362 176.300 -0.027 0.000 1.074 24 R CA 0.648 56.744 56.100 -0.007 0.000 0.991 24 R CB 0.066 30.359 30.300 -0.012 0.000 0.895 24 R HN 0.243 nan 8.270 nan 0.000 0.450 25 Q N 0.272 120.040 119.800 -0.054 0.000 2.123 25 Q HA -0.054 4.287 4.340 0.000 0.000 0.199 25 Q C 2.000 177.924 176.000 -0.127 0.000 0.966 25 Q CA 1.065 56.800 55.803 -0.114 0.000 0.845 25 Q CB 0.101 28.746 28.738 -0.155 0.000 0.907 25 Q HN 0.355 nan 8.270 nan 0.000 0.439 26 I N 0.494 121.035 120.570 -0.047 0.000 2.179 26 I HA -0.271 3.899 4.170 0.000 0.000 0.242 26 I C 2.378 178.557 176.117 0.104 0.000 1.088 26 I CA 0.998 62.331 61.300 0.054 0.000 1.357 26 I CB -0.387 37.710 38.000 0.161 0.000 1.051 26 I HN 0.155 nan 8.210 nan 0.000 0.409 27 A N 0.720 123.581 122.820 0.070 0.000 1.972 27 A HA -0.133 4.187 4.320 0.000 0.000 0.219 27 A C 2.523 180.149 177.584 0.069 0.000 1.169 27 A CA 1.745 53.828 52.037 0.077 0.000 0.635 27 A CB -0.705 18.325 19.000 0.050 0.000 0.810 27 A HN 0.443 nan 8.150 nan 0.000 0.446 28 A N -1.198 121.638 122.820 0.025 0.000 1.930 28 A HA -0.150 4.170 4.320 0.000 0.000 0.217 28 A C 2.112 179.729 177.584 0.056 0.000 1.175 28 A CA 1.568 53.616 52.037 0.017 0.000 0.627 28 A CB -0.377 18.599 19.000 -0.041 0.000 0.815 28 A HN 0.472 nan 8.150 nan 0.000 0.443 29 Q N -0.281 119.539 119.800 0.033 0.000 2.119 29 Q HA -0.027 4.313 4.340 0.000 0.000 0.201 29 Q C 2.057 178.241 176.000 0.306 0.000 0.972 29 Q CA 1.225 57.098 55.803 0.117 0.000 0.847 29 Q CB -0.395 28.297 28.738 -0.077 0.000 0.903 29 Q HN 0.784 nan 8.270 nan 0.000 0.433 30 I N 0.582 121.317 120.570 0.275 0.000 2.394 30 I HA -0.217 3.953 4.170 0.000 0.000 0.251 30 I C 2.042 178.267 176.117 0.180 0.000 1.136 30 I CA 0.851 62.302 61.300 0.252 0.000 1.425 30 I CB -0.137 37.987 38.000 0.206 0.000 1.079 30 I HN 0.202 nan 8.210 nan 0.000 0.425 31 E N 0.163 120.453 120.200 0.149 0.000 2.077 31 E HA -0.273 4.077 4.350 0.000 0.000 0.193 31 E C 2.051 178.722 176.600 0.118 0.000 0.989 31 E CA 1.403 57.867 56.400 0.107 0.000 0.800 31 E CB -0.194 29.557 29.700 0.086 0.000 0.746 31 E HN 0.484 nan 8.360 nan 0.000 0.452 32 Y N 1.036 121.362 120.300 0.043 0.000 2.128 32 Y HA -0.271 4.279 4.550 0.000 0.000 0.284 32 Y C 2.130 178.031 175.900 0.002 0.000 1.154 32 Y CA 1.678 59.796 58.100 0.029 0.000 1.149 32 Y CB -0.176 38.328 38.460 0.073 0.000 0.976 32 Y HN -0.028 nan 8.280 nan 0.000 0.505 33 M N -0.486 119.183 119.600 0.114 0.000 2.163 33 M HA -0.319 4.161 4.480 0.000 0.000 0.258 33 M C 2.014 178.206 176.300 -0.179 0.000 1.071 33 M CA 2.016 57.343 55.300 0.044 0.000 1.093 33 M CB -0.574 32.170 32.600 0.241 0.000 1.285 33 M HN 0.299 nan 8.290 nan 0.000 0.420 34 I N 0.052 120.586 120.570 -0.060 0.000 2.163 34 I HA -0.304 3.866 4.170 0.000 0.000 0.243 34 I C 2.358 178.374 176.117 -0.168 0.000 1.085 34 I CA 1.772 63.028 61.300 -0.073 0.000 1.347 34 I CB -1.645 36.353 38.000 -0.004 0.000 1.044 34 I HN 0.507 nan 8.210 nan 0.000 0.408 35 E N 0.585 120.672 120.200 -0.188 0.000 2.110 35 E HA -0.280 4.070 4.350 0.000 0.000 0.193 35 E C 2.034 178.419 176.600 -0.359 0.000 0.988 35 E CA 1.228 57.501 56.400 -0.211 0.000 0.804 35 E CB 0.090 29.697 29.700 -0.155 0.000 0.745 35 E HN 0.321 nan 8.360 nan 0.000 0.458 36 Q N -0.674 118.749 119.800 -0.629 0.000 2.435 36 Q HA 0.068 4.408 4.340 0.000 0.000 0.207 36 Q C 1.041 176.499 176.000 -0.903 0.000 0.956 36 Q CA 1.050 56.284 55.803 -0.948 0.000 0.917 36 Q CB 0.412 28.135 28.738 -1.691 0.000 0.997 36 Q HN 0.501 nan 8.270 nan 0.000 0.497 37 G N -1.188 107.244 108.800 -0.614 0.000 2.157 37 G HA2 -0.232 3.728 3.960 0.000 0.000 0.239 37 G HA3 -0.232 3.728 3.960 0.000 0.000 0.239 37 G C -0.295 174.408 174.900 -0.329 0.000 0.982 37 G CA 0.003 44.882 45.100 -0.368 0.000 0.650 37 G HN 0.180 nan 8.290 nan 0.000 0.527 38 F N 1.155 120.958 119.950 -0.246 0.000 2.410 38 F HA 0.570 5.097 4.527 0.000 0.000 0.334 38 F C 1.135 176.754 175.800 -0.302 0.000 1.134 38 F CA -1.162 56.677 58.000 -0.268 0.000 1.227 38 F CB 0.300 39.233 39.000 -0.111 0.000 1.194 38 F HN 0.137 nan 8.300 nan 0.000 0.571 39 H N 1.527 120.810 119.070 0.355 0.000 2.517 39 H HA 0.330 4.886 4.556 0.000 0.000 0.317 39 H C -2.332 173.090 175.328 0.156 0.000 1.080 39 H CA -1.819 54.367 56.048 0.230 0.000 1.301 39 H CB 0.621 30.542 29.762 0.265 0.000 1.425 39 H HN 0.246 nan 8.280 nan 0.000 0.471 40 P HA 0.072 nan 4.420 nan 0.000 0.275 40 P C -1.076 176.253 177.300 0.047 0.000 1.227 40 P CA -0.440 62.730 63.100 0.116 0.000 0.781 40 P CB 0.829 32.591 31.700 0.104 0.000 0.906 41 L N 4.079 125.328 121.223 0.044 0.000 2.436 41 L HA 0.565 4.905 4.340 0.000 0.000 0.268 41 L C -1.520 175.380 176.870 0.049 0.000 0.974 41 L CA -0.511 54.342 54.840 0.022 0.000 0.826 41 L CB 1.565 43.627 42.059 0.006 0.000 1.291 41 L HN 0.181 nan 8.230 nan 0.000 0.406 42 I N 4.053 124.695 120.570 0.121 0.000 2.378 42 I HA 0.494 4.664 4.170 0.000 0.000 0.291 42 I C -0.373 175.901 176.117 0.262 0.000 0.992 42 I CA -0.097 61.300 61.300 0.160 0.000 1.154 42 I CB 1.582 39.689 38.000 0.179 0.000 1.315 42 I HN 0.617 nan 8.210 nan 0.000 0.448 43 E N 6.053 126.403 120.200 0.249 0.000 2.336 43 E HA 0.688 5.038 4.350 0.000 0.000 0.267 43 E C -1.414 175.506 176.600 0.533 0.000 0.906 43 E CA -0.829 55.765 56.400 0.323 0.000 0.781 43 E CB 2.712 32.559 29.700 0.244 0.000 1.261 43 E HN 0.405 nan 8.360 nan 0.000 0.436 44 F N -0.819 119.335 119.950 0.339 0.000 2.599 44 F HA 0.627 5.154 4.527 0.000 0.000 0.311 44 F C -1.000 174.727 175.800 -0.123 0.000 1.076 44 F CA -0.845 57.261 58.000 0.177 0.000 0.937 44 F CB 1.641 40.614 39.000 -0.046 0.000 1.282 44 F HN 0.343 nan 8.300 nan 0.000 0.460 45 N N 0.912 119.388 118.700 -0.372 0.000 2.308 45 N HA 0.147 4.887 4.740 0.000 0.000 0.283 45 N C -0.025 175.288 175.510 -0.327 0.000 1.105 45 N CA -0.525 52.111 53.050 -0.690 0.000 0.840 45 N CB 1.979 39.439 38.487 -1.712 0.000 1.633 45 N HN 0.863 nan 8.380 nan 0.000 0.476 46 E N 1.158 121.186 120.200 -0.288 0.000 2.358 46 E HA -0.036 4.314 4.350 0.000 0.000 0.195 46 E C -0.245 176.062 176.600 -0.488 0.000 1.010 46 E CA 1.186 57.382 56.400 -0.340 0.000 0.856 46 E CB 0.022 29.471 29.700 -0.417 0.000 0.795 46 E HN 0.551 nan 8.360 nan 0.000 0.504 47 H N -0.762 118.274 119.070 -0.056 0.000 2.928 47 H HA 0.344 4.900 4.556 0.000 0.000 0.371 47 H C -1.103 174.066 175.328 -0.265 0.000 1.186 47 H CA -0.726 55.306 56.048 -0.027 0.000 1.134 47 H CB 2.054 31.788 29.762 -0.047 0.000 1.824 47 H HN -0.098 nan 8.280 nan 0.000 0.554 48 S N 1.784 117.406 115.700 -0.130 0.000 2.217 48 S HA 0.225 4.695 4.470 0.000 0.000 0.168 48 S C -1.031 173.571 174.600 0.004 0.000 1.526 48 S CA -0.770 57.343 58.200 -0.145 0.000 1.150 48 S CB -0.802 62.195 63.200 -0.338 0.000 1.158 48 S HN 0.461 nan 8.310 nan 0.000 0.473 49 N N 4.272 122.994 118.700 0.036 0.000 2.426 49 N HA 0.302 5.042 4.740 0.000 0.000 0.257 49 N C -1.623 173.902 175.510 0.025 0.000 1.002 49 N CA -1.609 51.444 53.050 0.004 0.000 0.942 49 N CB 1.719 40.188 38.487 -0.030 0.000 1.112 49 N HN 0.363 nan 8.380 nan 0.000 0.499 50 P HA -0.087 nan 4.420 nan 0.000 0.222 50 P C -0.061 177.210 177.300 -0.048 0.000 1.147 50 P CA 1.072 64.167 63.100 -0.007 0.000 0.790 50 P CB 0.717 32.399 31.700 -0.031 0.000 0.780 65 F N 0.970 120.829 119.950 -0.151 0.000 2.270 65 F HA 0.138 4.665 4.527 0.000 0.000 0.295 65 F C 0.808 176.317 175.800 -0.485 0.000 1.087 65 F CA 0.661 58.401 58.000 -0.432 0.000 1.365 65 F CB -0.001 38.529 39.000 -0.783 0.000 1.056 65 F HN 0.312 nan 8.300 nan 0.000 0.506 66 Y N -1.333 119.159 120.300 0.320 0.000 2.335 66 Y HA 0.365 4.915 4.550 0.000 0.000 0.338 66 Y C -0.431 175.684 175.900 0.358 0.000 0.977 66 Y CA -1.804 56.458 58.100 0.270 0.000 1.114 66 Y CB 0.462 39.021 38.460 0.165 0.000 1.182 66 Y HN -0.157 nan 8.280 nan 0.000 0.463 67 W N 0.844 122.207 121.300 0.104 0.000 2.481 67 W HA 0.564 5.224 4.660 0.000 0.000 0.369 67 W C -0.236 176.201 176.519 -0.137 0.000 1.235 67 W CA -1.270 56.053 57.345 -0.038 0.000 1.344 67 W CB 0.738 30.167 29.460 -0.052 0.000 1.360 67 W HN 0.237 nan 8.180 nan 0.000 0.658 68 T N 2.429 116.844 114.554 -0.232 0.000 2.856 68 T HA 0.299 4.649 4.350 0.000 0.000 0.292 68 T C 0.034 174.486 174.700 -0.412 0.000 0.980 68 T CA -0.581 61.240 62.100 -0.465 0.000 1.091 68 T CB 0.550 68.860 68.868 -0.930 0.000 0.936 68 T HN 0.280 nan 8.240 nan 0.000 0.503 69 M N 4.276 123.796 119.600 -0.135 0.000 2.200 69 M HA 0.192 4.672 4.480 0.000 0.000 0.355 69 M C -0.447 175.983 176.300 0.217 0.000 1.283 69 M CA -0.494 54.830 55.300 0.040 0.000 1.124 69 M CB 0.519 33.127 32.600 0.013 0.000 1.625 69 M HN 0.709 nan 8.290 nan 0.000 0.463 70 W N 8.669 130.087 121.300 0.197 0.000 2.388 70 W HA 0.174 4.834 4.660 0.000 0.000 0.308 70 W C -0.033 176.562 176.519 0.127 0.000 1.263 70 W CA -0.158 57.351 57.345 0.274 0.000 1.286 70 W CB 0.501 30.123 29.460 0.271 0.000 1.294 70 W HN 0.908 nan 8.180 nan 0.000 0.493 71 K N 1.888 122.027 120.400 -0.434 0.000 1.699 71 K HA -0.310 4.010 4.320 0.000 0.000 0.127 71 K C -0.221 176.293 176.600 -0.143 0.000 1.157 71 K CA 1.607 57.672 56.287 -0.370 0.000 0.341 71 K CB -1.345 30.867 32.500 -0.480 0.000 0.645 71 K HN 0.537 nan 8.250 nan 0.000 0.848 72 L N 0.890 122.046 121.223 -0.111 0.000 2.327 72 L HA 0.482 4.822 4.340 0.000 0.000 0.258 72 L C -2.437 174.331 176.870 -0.170 0.000 1.024 72 L CA -2.311 52.472 54.840 -0.094 0.000 0.825 72 L CB 1.848 43.883 42.059 -0.040 0.000 1.386 72 L HN 0.319 nan 8.230 nan 0.000 0.417 73 P HA 0.080 nan 4.420 nan 0.000 0.267 73 P C -0.777 176.149 177.300 -0.623 0.000 1.200 73 P CA -0.043 62.700 63.100 -0.596 0.000 0.772 73 P CB 0.314 31.361 31.700 -1.090 0.000 0.855 74 L N 3.234 124.278 121.223 -0.299 0.000 2.384 74 L HA 0.161 4.501 4.340 0.000 0.000 0.258 74 L C 0.922 177.769 176.870 -0.039 0.000 1.266 74 L CA -0.197 54.579 54.840 -0.107 0.000 1.162 74 L CB -0.798 41.272 42.059 0.018 0.000 1.375 74 L HN 0.355 nan 8.230 nan 0.000 0.420 75 F N 1.569 121.555 119.950 0.059 0.000 2.216 75 F HA -0.116 4.411 4.527 0.000 0.000 0.300 75 F C 1.918 177.794 175.800 0.127 0.000 1.085 75 F CA 0.855 58.848 58.000 -0.012 0.000 1.326 75 F CB 0.024 38.931 39.000 -0.156 0.000 1.027 75 F HN 0.475 nan 8.300 nan 0.000 0.497 76 A N -1.109 121.872 122.820 0.268 0.000 2.985 76 A HA 0.297 4.617 4.320 0.000 0.000 0.303 76 A C -0.313 177.364 177.584 0.154 0.000 1.048 76 A CA -0.423 51.739 52.037 0.209 0.000 1.016 76 A CB -0.945 18.142 19.000 0.145 0.000 1.118 76 A HN 0.226 nan 8.150 nan 0.000 0.529 77 C N 0.806 120.203 119.300 0.162 0.000 2.627 77 C HA 0.500 4.960 4.460 0.000 0.000 0.404 77 C C 1.552 176.597 174.990 0.092 0.000 1.340 77 C CA 0.558 59.643 59.018 0.113 0.000 1.758 77 C CB -0.382 27.424 27.740 0.109 0.000 2.501 77 C HN 0.754 nan 8.230 nan 0.000 0.588 78 A N 4.531 127.395 122.820 0.072 0.000 2.108 78 A HA 0.618 4.938 4.320 0.000 0.000 0.206 78 A C 1.005 178.618 177.584 0.047 0.000 1.212 78 A CA 0.735 52.804 52.037 0.054 0.000 0.843 78 A CB -0.084 18.945 19.000 0.047 0.000 0.902 78 A HN 1.265 nan 8.150 nan 0.000 0.477 79 A N 0.252 123.104 122.820 0.053 0.000 2.303 79 A HA 0.654 4.974 4.320 0.000 0.000 0.320 79 A C -1.816 175.804 177.584 0.059 0.000 1.192 79 A CA -1.547 50.520 52.037 0.050 0.000 0.821 79 A CB 0.773 19.800 19.000 0.046 0.000 1.188 79 A HN 0.025 nan 8.150 nan 0.000 0.492 80 P HA -0.213 nan 4.420 nan 0.000 0.217 80 P C 1.444 178.783 177.300 0.066 0.000 1.148 80 P CA 1.274 64.417 63.100 0.072 0.000 0.828 80 P CB 0.376 32.118 31.700 0.069 0.000 0.783 81 Q N -0.025 119.807 119.800 0.054 0.000 2.084 81 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 81 Q C 2.304 178.335 176.000 0.052 0.000 0.978 81 Q CA 1.717 57.548 55.803 0.047 0.000 0.844 81 Q CB -0.959 27.802 28.738 0.038 0.000 0.898 81 Q HN 0.274 nan 8.270 nan 0.000 0.426 82 Q N -0.831 119.003 119.800 0.057 0.000 2.096 82 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 82 Q C 1.792 177.836 176.000 0.074 0.000 0.982 82 Q CA 2.046 57.887 55.803 0.064 0.000 0.850 82 Q CB 0.005 28.783 28.738 0.065 0.000 0.901 82 Q HN 0.351 nan 8.270 nan 0.000 0.422 83 V N 0.969 120.928 119.914 0.076 0.000 2.307 83 V HA -0.268 3.852 4.120 0.000 0.000 0.245 83 V C 2.386 178.518 176.094 0.063 0.000 1.045 83 V CA 1.593 63.941 62.300 0.079 0.000 1.024 83 V CB -0.572 31.304 31.823 0.088 0.000 0.651 83 V HN 0.386 nan 8.190 nan 0.000 0.449 84 L N -0.056 121.202 121.223 0.058 0.000 2.131 84 L HA -0.187 4.154 4.340 0.000 0.000 0.210 84 L C 2.341 179.222 176.870 0.019 0.000 1.092 84 L CA 1.417 56.281 54.840 0.040 0.000 0.759 84 L CB -0.677 41.409 42.059 0.045 0.000 0.903 84 L HN 0.350 nan 8.230 nan 0.000 0.435 85 D N -0.374 120.046 120.400 0.033 0.000 2.144 85 D HA -0.154 4.487 4.640 0.000 0.000 0.200 85 D C 2.196 178.517 176.300 0.035 0.000 0.978 85 D CA 0.914 54.933 54.000 0.031 0.000 0.833 85 D CB -0.006 40.823 40.800 0.048 0.000 0.961 85 D HN 0.272 nan 8.370 nan 0.000 0.470 86 E N 0.426 120.666 120.200 0.067 0.000 2.107 86 E HA -0.064 4.286 4.350 0.000 0.000 0.191 86 E C 2.437 178.953 176.600 -0.140 0.000 0.982 86 E CA 0.211 56.674 56.400 0.105 0.000 0.809 86 E CB -0.190 29.653 29.700 0.239 0.000 0.756 86 E HN 0.155 nan 8.360 nan 0.000 0.459 87 V N 1.868 121.713 119.914 -0.116 0.000 2.407 87 V HA -0.235 3.885 4.120 0.000 0.000 0.248 87 V C 2.433 178.387 176.094 -0.234 0.000 1.055 87 V CA 1.505 63.693 62.300 -0.187 0.000 1.049 87 V CB -0.413 31.365 31.823 -0.074 0.000 0.662 87 V HN 0.165 nan 8.190 nan 0.000 0.455 88 R N -0.165 120.243 120.500 -0.153 0.000 2.066 88 R HA -0.134 4.206 4.340 0.000 0.000 0.232 88 R C 2.283 178.462 176.300 -0.202 0.000 1.131 88 R CA 1.405 57.413 56.100 -0.152 0.000 0.955 88 R CB -0.453 29.800 30.300 -0.078 0.000 0.851 88 R HN 0.605 nan 8.270 nan 0.000 0.432 89 E N -0.026 120.072 120.200 -0.169 0.000 2.058 89 E HA -0.225 4.125 4.350 0.000 0.000 0.194 89 E C 2.100 178.430 176.600 -0.451 0.000 0.997 89 E CA 1.309 57.628 56.400 -0.135 0.000 0.801 89 E CB -0.165 29.618 29.700 0.137 0.000 0.746 89 E HN 0.264 nan 8.360 nan 0.000 0.450 90 C N 0.421 119.146 119.300 -0.958 0.000 2.425 90 C HA -0.087 4.373 4.460 0.000 0.000 0.277 90 C C 2.710 177.307 174.990 -0.654 0.000 1.280 90 C CA 0.821 58.994 59.018 -1.409 0.000 1.744 90 C CB -0.776 26.085 27.740 -1.464 0.000 1.989 90 C HN 0.306 nan 8.230 nan 0.000 0.491 91 R N 1.105 121.303 120.500 -0.503 0.000 2.092 91 R HA -0.093 4.247 4.340 0.000 0.000 0.231 91 R C 2.579 178.666 176.300 -0.356 0.000 1.119 91 R CA 1.951 57.772 56.100 -0.464 0.000 0.970 91 R CB -0.205 29.793 30.300 -0.503 0.000 0.864 91 R HN 0.786 nan 8.270 nan 0.000 0.440 92 S N -0.376 115.151 115.700 -0.289 0.000 2.423 92 S HA -0.137 4.333 4.470 0.000 0.000 0.231 92 S C 1.895 176.351 174.600 -0.241 0.000 1.014 92 S CA 1.303 59.375 58.200 -0.213 0.000 0.965 92 S CB -0.010 63.101 63.200 -0.148 0.000 0.785 92 S HN 0.335 nan 8.310 nan 0.000 0.495 93 E N 0.192 120.203 120.200 -0.315 0.000 2.190 93 E HA 0.095 4.445 4.350 0.000 0.000 0.191 93 E C -0.247 175.877 176.600 -0.793 0.000 0.978 93 E CA 0.583 56.694 56.400 -0.481 0.000 0.839 93 E CB 0.099 29.575 29.700 -0.373 0.000 0.787 93 E HN 0.703 nan 8.360 nan 0.000 0.473 94 Y N -1.015 119.108 120.300 -0.295 0.000 2.517 94 Y HA 0.396 4.946 4.550 0.000 0.000 0.330 94 Y C 1.083 176.866 175.900 -0.196 0.000 0.917 94 Y CA -0.295 57.637 58.100 -0.279 0.000 1.131 94 Y CB 1.108 39.269 38.460 -0.497 0.000 1.175 94 Y HN 0.094 nan 8.280 nan 0.000 0.620 95 G N -0.181 108.564 108.800 -0.091 0.000 2.534 95 G HA2 -0.199 3.761 3.960 0.000 0.000 0.217 95 G HA3 -0.199 3.761 3.960 0.000 0.000 0.217 95 G C 1.068 176.055 174.900 0.144 0.000 1.128 95 G CA 0.947 46.038 45.100 -0.015 0.000 0.784 95 G HN 0.477 nan 8.290 nan 0.000 0.542 96 D N -0.633 119.795 120.400 0.047 0.000 2.328 96 D HA 0.085 4.725 4.640 0.000 0.000 0.226 96 D C 0.573 176.851 176.300 -0.037 0.000 1.066 96 D CA -0.370 53.629 54.000 -0.003 0.000 0.861 96 D CB -0.613 40.183 40.800 -0.007 0.000 0.912 96 D HN 0.118 nan 8.370 nan 0.000 0.521 97 C N 0.085 119.403 119.300 0.030 0.000 2.562 97 C HA 0.469 4.929 4.460 0.000 0.000 0.332 97 C C -0.330 174.635 174.990 -0.041 0.000 1.201 97 C CA -1.022 58.002 59.018 0.010 0.000 1.803 97 C CB 0.669 28.501 27.740 0.154 0.000 2.328 97 C HN 0.171 nan 8.230 nan 0.000 0.500 98 Y N 1.404 121.687 120.300 -0.028 0.000 2.411 98 Y HA 0.503 5.053 4.550 0.000 0.000 0.333 98 Y C 0.556 176.603 175.900 0.246 0.000 1.186 98 Y CA 0.349 58.475 58.100 0.044 0.000 1.381 98 Y CB 0.259 38.726 38.460 0.011 0.000 1.273 98 Y HN 0.344 nan 8.280 nan 0.000 0.546 99 I N 4.432 125.282 120.570 0.467 0.000 2.498 99 I HA 0.456 4.626 4.170 0.000 0.000 0.290 99 I C -0.573 175.751 176.117 0.344 0.000 1.032 99 I CA -0.968 60.585 61.300 0.422 0.000 1.073 99 I CB 1.938 40.072 38.000 0.223 0.000 1.251 99 I HN 0.523 nan 8.210 nan 0.000 0.426 100 R N 6.075 126.738 120.500 0.272 0.000 2.621 100 R HA 0.708 5.048 4.340 0.000 0.000 0.292 100 R C -2.135 174.085 176.300 -0.134 0.000 0.969 100 R CA -0.464 55.629 56.100 -0.012 0.000 0.887 100 R CB 2.300 32.449 30.300 -0.252 0.000 1.180 100 R HN 0.420 nan 8.270 nan 0.000 0.450 101 V N 2.929 122.622 119.914 -0.368 0.000 2.439 101 V HA 0.663 4.783 4.120 0.000 0.000 0.282 101 V C 0.006 175.865 176.094 -0.392 0.000 1.039 101 V CA -0.431 61.634 62.300 -0.392 0.000 0.913 101 V CB 1.175 32.666 31.823 -0.554 0.000 0.983 101 V HN 0.923 nan 8.190 nan 0.000 0.460 102 A N 3.627 126.350 122.820 -0.161 0.000 2.401 102 A HA 0.926 5.247 4.320 0.000 0.000 0.310 102 A C 0.023 177.632 177.584 0.041 0.000 1.075 102 A CA -0.271 51.724 52.037 -0.070 0.000 0.746 102 A CB 1.848 20.820 19.000 -0.046 0.000 1.277 102 A HN 1.019 nan 8.150 nan 0.000 0.425 103 G N -0.271 108.573 108.800 0.074 0.000 2.416 103 G HA2 0.580 4.540 3.960 0.000 0.000 0.329 103 G HA3 0.580 4.540 3.960 0.000 0.000 0.329 103 G C -1.464 173.463 174.900 0.046 0.000 1.173 103 G CA -0.344 44.833 45.100 0.129 0.000 0.929 103 G HN 0.560 nan 8.290 nan 0.000 0.475 104 F N 1.872 121.823 119.950 0.000 0.000 2.449 104 F HA 0.383 4.910 4.527 0.000 0.000 0.342 104 F C -0.519 175.288 175.800 0.012 0.000 1.127 104 F CA -1.053 56.943 58.000 -0.008 0.000 0.975 104 F CB 2.243 41.315 39.000 0.121 0.000 1.146 104 F HN 0.355 nan 8.300 nan 0.000 0.444 105 D N 3.868 123.946 120.400 -0.537 0.000 2.347 105 D HA 0.087 4.727 4.640 0.000 0.000 0.235 105 D C 0.609 176.837 176.300 -0.120 0.000 1.149 105 D CA -0.156 53.707 54.000 -0.228 0.000 0.850 105 D CB 0.592 41.176 40.800 -0.360 0.000 1.061 105 D HN 0.750 nan 8.370 nan 0.000 0.487 106 N N 3.435 122.294 118.700 0.264 0.000 2.463 106 N HA 0.001 4.741 4.740 0.000 0.000 0.181 106 N C 1.375 176.996 175.510 0.185 0.000 1.078 106 N CA 0.283 53.551 53.050 0.363 0.000 0.902 106 N CB 0.177 38.932 38.487 0.447 0.000 0.970 106 N HN 0.374 nan 8.380 nan 0.000 0.451 107 I N 0.374 121.014 120.570 0.116 0.000 2.339 107 I HA -0.045 4.125 4.170 0.000 0.000 0.245 107 I C 1.917 178.053 176.117 0.031 0.000 1.096 107 I CA 0.674 62.017 61.300 0.073 0.000 1.408 107 I CB 0.025 38.066 38.000 0.068 0.000 1.092 107 I HN 0.102 nan 8.210 nan 0.000 0.423 108 K N 0.845 121.238 120.400 -0.012 0.000 2.459 108 K HA -0.042 4.278 4.320 0.000 0.000 0.193 108 K C 0.145 176.698 176.600 -0.079 0.000 1.030 108 K CA 0.200 56.457 56.287 -0.051 0.000 1.026 108 K CB -0.018 32.430 32.500 -0.087 0.000 0.809 108 K HN 0.230 nan 8.250 nan 0.000 0.504 109 E N 0.663 120.820 120.200 -0.071 0.000 2.210 109 E HA -0.253 4.097 4.350 0.000 0.000 0.201 109 E C -1.343 175.101 176.600 -0.260 0.000 1.339 109 E CA 0.072 56.450 56.400 -0.036 0.000 0.699 109 E CB -1.090 28.692 29.700 0.138 0.000 1.126 109 E HN 0.268 nan 8.360 nan 0.000 0.355 110 C N 1.126 120.022 119.300 -0.674 0.000 2.994 110 C HA 0.389 4.849 4.460 0.000 0.000 0.305 110 C C -0.488 173.926 174.990 -0.960 0.000 1.251 110 C CA -0.610 58.030 59.018 -0.629 0.000 1.478 110 C CB 2.037 29.581 27.740 -0.326 0.000 1.922 110 C HN 0.674 nan 8.230 nan 0.000 0.472 111 Q N 1.204 120.672 119.800 -0.554 0.000 2.296 111 Q HA 0.309 4.649 4.340 0.000 0.000 0.262 111 Q C 0.975 176.766 176.000 -0.349 0.000 0.981 111 Q CA 0.513 56.105 55.803 -0.352 0.000 0.905 111 Q CB 1.085 29.783 28.738 -0.067 0.000 1.186 111 Q HN 0.924 nan 8.270 nan 0.000 0.399 112 T N -0.894 113.401 114.554 -0.431 0.000 3.018 112 T HA 0.244 4.594 4.350 0.000 0.000 0.246 112 T C 0.444 175.032 174.700 -0.188 0.000 1.026 112 T CA -0.096 61.727 62.100 -0.461 0.000 1.081 112 T CB 0.481 68.674 68.868 -1.126 0.000 0.970 112 T HN 0.295 nan 8.240 nan 0.000 0.475 113 S N 0.801 116.448 115.700 -0.088 0.000 2.568 113 S HA 0.762 5.232 4.470 0.000 0.000 0.293 113 S C -1.011 173.616 174.600 0.045 0.000 1.089 113 S CA -0.681 57.579 58.200 0.099 0.000 0.945 113 S CB 1.945 65.332 63.200 0.312 0.000 1.077 113 S HN 0.499 nan 8.310 nan 0.000 0.485 114 S N 1.966 117.723 115.700 0.094 0.000 2.561 114 S HA 0.597 5.067 4.470 0.000 0.000 0.292 114 S C -1.721 172.938 174.600 0.097 0.000 1.107 114 S CA -0.816 57.362 58.200 -0.035 0.000 0.969 114 S CB -0.270 62.865 63.200 -0.107 0.000 1.150 114 S HN 0.780 nan 8.310 nan 0.000 0.451 115 F N 2.960 122.919 119.950 0.015 0.000 2.628 115 F HA 0.688 5.215 4.527 0.000 0.000 0.309 115 F C -1.029 174.834 175.800 0.104 0.000 1.108 115 F CA -1.426 56.626 58.000 0.086 0.000 0.971 115 F CB 0.693 39.849 39.000 0.259 0.000 1.279 115 F HN 0.291 nan 8.300 nan 0.000 0.441 116 I N 3.817 124.543 120.570 0.260 0.000 2.533 116 I HA 0.099 4.269 4.170 0.000 0.000 0.284 116 I C 1.162 177.432 176.117 0.253 0.000 1.109 116 I CA -0.171 61.249 61.300 0.200 0.000 1.412 116 I CB 1.361 39.471 38.000 0.183 0.000 1.396 116 I HN 0.855 nan 8.210 nan 0.000 0.543 117 V N 3.316 123.342 119.914 0.187 0.000 3.661 117 V HA 0.276 4.396 4.120 0.000 0.000 0.271 117 V C 0.558 176.771 176.094 0.199 0.000 1.315 117 V CA 0.338 62.762 62.300 0.207 0.000 1.072 117 V CB -0.311 31.604 31.823 0.153 0.000 0.830 117 V HN 0.827 nan 8.190 nan 0.000 0.443 118 H N 0.970 120.074 119.070 0.056 0.000 2.947 118 H HA 0.654 5.210 4.556 0.000 0.000 0.354 118 H C -1.274 174.020 175.328 -0.058 0.000 1.085 118 H CA -0.608 55.434 56.048 -0.010 0.000 1.253 118 H CB 2.390 32.133 29.762 -0.031 0.000 1.757 118 H HN 0.284 nan 8.280 nan 0.000 0.523 119 R N 4.185 124.253 120.500 -0.720 0.000 2.664 119 R HA 0.374 4.714 4.340 0.000 0.000 0.286 119 R C -2.385 173.284 176.300 -1.052 0.000 0.967 119 R CA -1.700 53.903 56.100 -0.828 0.000 0.933 119 R CB 1.543 31.521 30.300 -0.537 0.000 1.146 119 R HN 0.440 nan 8.270 nan 0.000 0.468 120 P HA 0.033 nan 4.420 nan 0.000 0.272 120 P C -0.182 176.921 177.300 -0.328 0.000 1.240 120 P CA -0.401 62.388 63.100 -0.518 0.000 0.791 120 P CB 0.475 31.904 31.700 -0.453 0.000 0.978 121 G N 2.324 111.026 108.800 -0.164 0.000 2.239 121 G HA2 0.113 4.073 3.960 0.000 0.000 0.278 121 G HA3 0.113 4.073 3.960 0.000 0.000 0.278 121 G C 0.490 175.336 174.900 -0.090 0.000 1.071 121 G CA 0.180 45.221 45.100 -0.099 0.000 1.198 121 G HN 0.813 nan 8.290 nan 0.000 0.410 122 R N 0.000 120.448 120.500 -0.087 0.000 2.786 122 R HA 0.000 4.340 4.340 0.000 0.000 0.208 122 R CA 0.000 56.069 56.100 -0.052 0.000 0.921 122 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 122 R HN 0.000 nan 8.270 nan 0.000 0.535