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 3gsd_1_G DATA FIRST_RESID 15 DATA SEQUENCE YSNAIVVLCT APDEASAQNL AAQVLGEKLA ACVTLLPGAT SLYYWEGKLE DATA SEQUENCE QEYEVQLLFK SNTDHQQALL TYIKQHHPYQ TPELLVLPVR DGDKDYLSWL DATA SEQUENCE NASLL 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 15 Y HA 0.000 nan 4.550 nan 0.000 0.201 15 Y C 0.000 175.917 175.900 0.028 0.000 1.272 15 Y CA 0.000 58.116 58.100 0.026 0.000 1.940 15 Y CB 0.000 38.474 38.460 0.024 0.000 1.050 16 S N 0.924 116.673 115.700 0.082 0.000 2.617 16 S HA 0.027 4.498 4.470 0.001 0.000 0.255 16 S C 0.853 175.510 174.600 0.095 0.000 1.318 16 S CA 0.216 58.458 58.200 0.071 0.000 0.978 16 S CB 0.561 63.787 63.200 0.043 0.000 0.961 16 S HN 0.820 nan 8.310 nan 0.000 0.582 17 N N 0.192 118.936 118.700 0.072 0.000 2.280 17 N HA 0.162 4.902 4.740 0.001 0.000 0.192 17 N C 0.289 175.841 175.510 0.070 0.000 1.109 17 N CA 0.219 53.311 53.050 0.070 0.000 0.855 17 N CB -0.702 37.817 38.487 0.052 0.000 0.974 17 N HN 0.757 nan 8.380 nan 0.000 0.482 18 A N 1.236 124.100 122.820 0.073 0.000 2.386 18 A HA 0.571 4.891 4.320 0.001 0.000 0.248 18 A C 0.420 178.059 177.584 0.091 0.000 1.082 18 A CA -0.581 51.504 52.037 0.079 0.000 0.789 18 A CB 0.039 19.099 19.000 0.100 0.000 1.025 18 A HN 0.499 nan 8.150 nan 0.000 0.490 19 I N -1.732 118.895 120.570 0.095 0.000 2.969 19 I HA 0.761 4.931 4.170 0.001 0.000 0.307 19 I C -1.265 174.920 176.117 0.114 0.000 1.149 19 I CA -1.137 60.223 61.300 0.099 0.000 1.008 19 I CB 2.295 40.348 38.000 0.088 0.000 1.232 19 I HN 0.253 nan 8.210 nan 0.000 0.435 20 V N 4.432 124.414 119.914 0.114 0.000 2.407 20 V HA 0.403 4.524 4.120 0.001 0.000 0.291 20 V C -0.160 176.016 176.094 0.136 0.000 1.018 20 V CA -0.617 61.761 62.300 0.131 0.000 0.842 20 V CB 1.685 33.574 31.823 0.110 0.000 0.996 20 V HN 0.551 nan 8.190 nan 0.000 0.426 21 V N 6.461 126.486 119.914 0.185 0.000 2.370 21 V HA 0.434 4.554 4.120 0.001 0.000 0.279 21 V C 0.079 176.320 176.094 0.246 0.000 1.029 21 V CA -0.476 61.931 62.300 0.177 0.000 0.870 21 V CB 1.523 33.419 31.823 0.122 0.000 0.984 21 V HN 0.622 nan 8.190 nan 0.000 0.451 22 L N 4.553 125.878 121.223 0.170 0.000 2.326 22 L HA 0.628 4.968 4.340 0.001 0.000 0.278 22 L C -0.104 176.876 176.870 0.184 0.000 1.092 22 L CA -0.002 54.939 54.840 0.169 0.000 0.810 22 L CB 1.328 43.453 42.059 0.110 0.000 1.153 22 L HN 0.773 nan 8.230 nan 0.000 0.439 23 C N 1.949 121.386 119.300 0.228 0.000 3.239 23 C HA 0.718 5.179 4.460 0.001 0.000 0.329 23 C C -0.091 175.036 174.990 0.228 0.000 1.252 23 C CA -0.275 58.883 59.018 0.234 0.000 1.323 23 C CB 1.829 29.793 27.740 0.372 0.000 1.663 23 C HN 0.950 nan 8.230 nan 0.000 0.487 24 T N 1.786 116.477 114.554 0.229 0.000 2.908 24 T HA 0.903 5.253 4.350 0.001 0.000 0.290 24 T C -0.436 174.438 174.700 0.290 0.000 1.034 24 T CA -0.148 62.089 62.100 0.230 0.000 1.010 24 T CB 1.798 70.785 68.868 0.198 0.000 1.068 24 T HN 1.842 nan 8.240 nan 0.000 0.481 25 A N 2.173 125.073 122.820 0.132 0.000 2.469 25 A HA 0.841 5.162 4.320 0.001 0.000 0.299 25 A C -2.209 175.350 177.584 -0.041 0.000 1.098 25 A CA -2.060 49.912 52.037 -0.108 0.000 0.737 25 A CB 1.411 20.314 19.000 -0.162 0.000 1.312 25 A HN 0.603 nan 8.150 nan 0.000 0.414 26 P HA 0.039 nan 4.420 nan 0.000 0.225 26 P C -0.353 176.975 177.300 0.047 0.000 1.156 26 P CA 1.462 64.602 63.100 0.068 0.000 0.787 26 P CB -0.083 31.656 31.700 0.066 0.000 0.802 27 D N -2.950 117.438 120.400 -0.020 0.000 2.639 27 D HA 0.105 4.746 4.640 0.001 0.000 0.271 27 D C 0.586 176.865 176.300 -0.035 0.000 1.254 27 D CA -0.815 53.179 54.000 -0.011 0.000 0.810 27 D CB 0.259 41.054 40.800 -0.009 0.000 1.351 27 D HN -0.258 nan 8.370 nan 0.000 0.427 28 E N -0.190 119.992 120.200 -0.029 0.000 2.110 28 E HA -0.122 4.228 4.350 0.001 0.000 0.193 28 E C 1.895 178.471 176.600 -0.041 0.000 0.988 28 E CA 1.304 57.682 56.400 -0.035 0.000 0.804 28 E CB -0.152 29.528 29.700 -0.033 0.000 0.745 28 E HN 0.515 nan 8.360 nan 0.000 0.458 29 A N 1.656 124.452 122.820 -0.039 0.000 1.865 29 A HA -0.245 4.075 4.320 0.001 0.000 0.217 29 A C 2.394 179.949 177.584 -0.048 0.000 1.191 29 A CA 2.249 54.264 52.037 -0.037 0.000 0.623 29 A CB -0.761 18.220 19.000 -0.031 0.000 0.826 29 A HN 0.351 nan 8.150 nan 0.000 0.444 30 S N 0.002 115.658 115.700 -0.073 0.000 2.402 30 S HA 0.109 4.579 4.470 0.001 0.000 0.229 30 S C 2.077 176.612 174.600 -0.108 0.000 1.021 30 S CA 1.247 59.381 58.200 -0.109 0.000 0.974 30 S CB -0.636 62.455 63.200 -0.182 0.000 0.800 30 S HN 0.899 nan 8.310 nan 0.000 0.484 31 A N 1.843 124.608 122.820 -0.092 0.000 1.877 31 A HA -0.121 4.200 4.320 0.001 0.000 0.216 31 A C 2.353 179.913 177.584 -0.040 0.000 1.186 31 A CA 1.570 53.568 52.037 -0.064 0.000 0.620 31 A CB -0.845 18.121 19.000 -0.055 0.000 0.822 31 A HN 0.641 nan 8.150 nan 0.000 0.443 32 Q N -0.393 119.383 119.800 -0.040 0.000 2.079 32 Q HA -0.152 4.188 4.340 0.001 0.000 0.200 32 Q C 1.914 177.909 176.000 -0.009 0.000 0.974 32 Q CA 1.401 57.186 55.803 -0.029 0.000 0.840 32 Q CB -0.218 28.503 28.738 -0.028 0.000 0.898 32 Q HN 0.612 nan 8.270 nan 0.000 0.430 33 N N 0.758 119.454 118.700 -0.007 0.000 2.084 33 N HA -0.156 4.585 4.740 0.001 0.000 0.190 33 N C 1.713 177.251 175.510 0.046 0.000 1.030 33 N CA 0.857 53.914 53.050 0.012 0.000 0.849 33 N CB -0.344 38.145 38.487 0.003 0.000 1.012 33 N HN 0.134 nan 8.380 nan 0.000 0.423 34 L N 1.170 122.427 121.223 0.057 0.000 2.017 34 L HA -0.034 4.306 4.340 0.001 0.000 0.208 34 L C 2.103 179.086 176.870 0.187 0.000 1.073 34 L CA 1.712 56.640 54.840 0.146 0.000 0.745 34 L CB -1.084 41.069 42.059 0.156 0.000 0.894 34 L HN 0.142 nan 8.230 nan 0.000 0.432 35 A N -0.321 122.571 122.820 0.119 0.000 1.892 35 A HA -0.193 4.127 4.320 0.001 0.000 0.218 35 A C 2.476 180.090 177.584 0.050 0.000 1.188 35 A CA 2.308 54.387 52.037 0.071 0.000 0.631 35 A CB -1.348 17.618 19.000 -0.056 0.000 0.822 35 A HN 0.622 nan 8.150 nan 0.000 0.447 36 A N -0.857 121.979 122.820 0.027 0.000 1.883 36 A HA -0.244 4.077 4.320 0.001 0.000 0.217 36 A C 2.150 179.731 177.584 -0.006 0.000 1.186 36 A CA 1.790 53.831 52.037 0.007 0.000 0.624 36 A CB -0.655 18.349 19.000 0.007 0.000 0.822 36 A HN 0.676 nan 8.150 nan 0.000 0.444 37 Q N -0.616 119.194 119.800 0.017 0.000 2.050 37 Q HA -0.120 4.220 4.340 0.001 0.000 0.202 37 Q C 2.175 178.051 176.000 -0.207 0.000 0.980 37 Q CA 1.668 57.459 55.803 -0.020 0.000 0.840 37 Q CB -0.401 28.408 28.738 0.119 0.000 0.898 37 Q HN 0.480 nan 8.270 nan 0.000 0.424 38 V N 1.198 121.022 119.914 -0.151 0.000 2.332 38 V HA -0.262 3.859 4.120 0.001 0.000 0.248 38 V C 2.168 178.146 176.094 -0.193 0.000 1.055 38 V CA 1.583 63.725 62.300 -0.264 0.000 1.038 38 V CB -0.458 31.407 31.823 0.071 0.000 0.651 38 V HN 0.327 nan 8.190 nan 0.000 0.450 39 L N 0.154 121.325 121.223 -0.087 0.000 2.109 39 L HA -0.017 4.323 4.340 0.001 0.000 0.207 39 L C 2.623 179.427 176.870 -0.109 0.000 1.086 39 L CA 1.564 56.356 54.840 -0.080 0.000 0.760 39 L CB -1.040 41.000 42.059 -0.032 0.000 0.910 39 L HN 0.448 nan 8.230 nan 0.000 0.437 40 G N -0.699 108.035 108.800 -0.110 0.000 2.432 40 G HA2 -0.187 3.773 3.960 0.001 0.000 0.219 40 G HA3 -0.187 3.773 3.960 0.001 0.000 0.219 40 G C 1.409 176.228 174.900 -0.134 0.000 1.135 40 G CA 0.286 45.326 45.100 -0.099 0.000 0.767 40 G HN 0.265 nan 8.290 nan 0.000 0.550 41 E N 0.380 120.449 120.200 -0.218 0.000 2.502 41 E HA 0.030 4.380 4.350 0.001 0.000 0.194 41 E C 0.566 177.050 176.600 -0.194 0.000 1.062 41 E CA 0.098 56.352 56.400 -0.242 0.000 0.867 41 E CB 0.007 29.422 29.700 -0.475 0.000 0.888 41 E HN 0.440 nan 8.360 nan 0.000 0.510 42 K N 0.005 120.292 120.400 -0.187 0.000 3.071 42 K HA -0.182 4.139 4.320 0.001 0.000 0.265 42 K C 0.649 177.101 176.600 -0.247 0.000 1.060 42 K CA 0.172 56.338 56.287 -0.201 0.000 0.767 42 K CB -1.722 30.672 32.500 -0.176 0.000 1.241 42 K HN 0.152 nan 8.250 nan 0.000 0.486 43 L N -0.841 120.253 121.223 -0.215 0.000 2.607 43 L HA 0.275 4.615 4.340 0.001 0.000 0.228 43 L C 0.688 177.482 176.870 -0.126 0.000 1.123 43 L CA 0.196 54.936 54.840 -0.166 0.000 0.890 43 L CB 0.497 42.460 42.059 -0.160 0.000 1.103 43 L HN 0.369 nan 8.230 nan 0.000 0.468 44 A N -1.224 121.525 122.820 -0.119 0.000 2.594 44 A HA 0.738 5.059 4.320 0.001 0.000 0.295 44 A C 0.201 177.709 177.584 -0.126 0.000 1.071 44 A CA 0.110 52.119 52.037 -0.047 0.000 0.685 44 A CB 1.199 20.297 19.000 0.162 0.000 1.285 44 A HN -0.036 nan 8.150 nan 0.000 0.405 45 A N -0.370 122.356 122.820 -0.157 0.000 1.943 45 A HA 0.440 4.760 4.320 0.001 0.000 0.213 45 A C 0.938 178.499 177.584 -0.038 0.000 1.181 45 A CA 1.315 53.168 52.037 -0.307 0.000 0.653 45 A CB -0.515 18.143 19.000 -0.569 0.000 0.833 45 A HN 1.985 nan 8.150 nan 0.000 0.451 46 C N -0.809 118.548 119.300 0.095 0.000 2.985 46 C HA 0.631 5.092 4.460 0.001 0.000 0.332 46 C C -1.568 173.456 174.990 0.058 0.000 1.164 46 C CA -0.637 58.484 59.018 0.170 0.000 1.347 46 C CB 1.029 28.969 27.740 0.333 0.000 1.764 46 C HN 0.308 nan 8.230 nan 0.000 0.489 47 V N 4.985 124.879 119.914 -0.034 0.000 2.444 47 V HA 0.584 4.704 4.120 0.001 0.000 0.294 47 V C 0.124 176.112 176.094 -0.178 0.000 1.022 47 V CA -0.158 62.003 62.300 -0.232 0.000 0.850 47 V CB 1.908 33.486 31.823 -0.410 0.000 0.992 47 V HN 0.940 nan 8.190 nan 0.000 0.426 48 T N 6.237 120.683 114.554 -0.181 0.000 2.779 48 T HA 0.683 5.033 4.350 0.001 0.000 0.280 48 T C -0.652 173.970 174.700 -0.130 0.000 0.987 48 T CA -0.388 61.646 62.100 -0.111 0.000 0.966 48 T CB 1.226 70.062 68.868 -0.053 0.000 0.933 48 T HN 0.229 nan 8.240 nan 0.000 0.442 49 L N 3.865 125.030 121.223 -0.097 0.000 2.296 49 L HA 0.510 4.850 4.340 0.001 0.000 0.286 49 L C -0.270 176.577 176.870 -0.040 0.000 1.023 49 L CA -0.306 54.489 54.840 -0.075 0.000 0.812 49 L CB 1.102 43.118 42.059 -0.071 0.000 1.223 49 L HN 0.555 nan 8.230 nan 0.000 0.421 50 L N 5.756 126.966 121.223 -0.020 0.000 2.371 50 L HA 0.439 4.780 4.340 0.001 0.000 0.262 50 L C -2.166 174.709 176.870 0.008 0.000 1.054 50 L CA -1.590 53.248 54.840 -0.004 0.000 0.924 50 L CB 0.910 42.974 42.059 0.008 0.000 1.295 50 L HN 0.386 nan 8.230 nan 0.000 0.441 51 P HA 0.230 nan 4.420 nan 0.000 0.276 51 P C 0.858 178.164 177.300 0.010 0.000 1.261 51 P CA 0.054 63.155 63.100 0.001 0.000 0.800 51 P CB 0.906 32.594 31.700 -0.019 0.000 1.066 52 G N -1.230 107.575 108.800 0.010 0.000 2.160 52 G HA2 -0.082 3.879 3.960 0.001 0.000 0.251 52 G HA3 -0.082 3.879 3.960 0.001 0.000 0.251 52 G C 0.393 175.356 174.900 0.105 0.000 1.008 52 G CA 0.088 45.192 45.100 0.007 0.000 0.724 52 G HN 0.820 nan 8.290 nan 0.000 0.514 53 A N -0.739 122.158 122.820 0.129 0.000 2.287 53 A HA 0.822 5.142 4.320 0.001 0.000 0.273 53 A C 0.544 178.253 177.584 0.207 0.000 1.091 53 A CA 0.788 52.908 52.037 0.140 0.000 0.817 53 A CB 0.835 19.897 19.000 0.104 0.000 1.069 53 A HN 0.758 nan 8.150 nan 0.000 0.492 54 T N 1.425 116.063 114.554 0.140 0.000 2.824 54 T HA 0.551 4.902 4.350 0.001 0.000 0.282 54 T C -0.432 174.307 174.700 0.065 0.000 0.993 54 T CA -0.207 61.938 62.100 0.074 0.000 0.967 54 T CB 1.198 70.071 68.868 0.008 0.000 0.960 54 T HN 0.542 nan 8.240 nan 0.000 0.441 55 S N 2.786 118.534 115.700 0.081 0.000 2.482 55 S HA 0.690 5.160 4.470 0.001 0.000 0.303 55 S C -0.895 173.792 174.600 0.144 0.000 1.091 55 S CA -0.715 57.573 58.200 0.148 0.000 1.057 55 S CB 0.778 64.100 63.200 0.203 0.000 1.031 55 S HN 0.397 nan 8.310 nan 0.000 0.485 56 L N 3.998 125.293 121.223 0.120 0.000 2.346 56 L HA 0.746 5.086 4.340 0.001 0.000 0.276 56 L C -0.803 176.132 176.870 0.109 0.000 1.006 56 L CA -0.481 54.334 54.840 -0.042 0.000 0.817 56 L CB 0.845 42.853 42.059 -0.085 0.000 1.272 56 L HN 0.804 nan 8.230 nan 0.000 0.421 57 Y N 0.271 120.523 120.300 -0.079 0.000 2.662 57 Y HA 0.545 5.096 4.550 0.001 0.000 0.334 57 Y C -1.729 174.142 175.900 -0.048 0.000 1.185 57 Y CA -1.620 56.481 58.100 0.003 0.000 1.074 57 Y CB 0.550 39.044 38.460 0.057 0.000 1.330 57 Y HN 0.322 nan 8.280 nan 0.000 0.458 58 Y N 2.144 122.573 120.300 0.216 0.000 2.316 58 Y HA 0.279 4.829 4.550 0.000 0.000 0.331 58 Y C -0.436 175.700 175.900 0.393 0.000 1.083 58 Y CA -0.268 57.931 58.100 0.165 0.000 1.206 58 Y CB 1.148 39.662 38.460 0.089 0.000 1.195 58 Y HN 0.707 nan 8.280 nan 0.000 0.497 59 W N 5.610 127.025 121.300 0.190 0.000 2.756 59 W HA 0.285 4.945 4.660 0.000 0.000 0.333 59 W C -0.734 175.853 176.519 0.114 0.000 1.025 59 W CA -0.957 56.501 57.345 0.188 0.000 1.246 59 W CB 1.318 30.926 29.460 0.246 0.000 1.358 59 W HN 0.779 nan 8.180 nan 0.000 0.444 60 E N 3.197 123.186 120.200 -0.353 0.000 2.360 60 E HA -0.231 4.119 4.350 0.001 0.000 0.238 60 E C 1.003 177.577 176.600 -0.043 0.000 1.186 60 E CA 1.071 57.323 56.400 -0.246 0.000 0.719 60 E CB -1.301 28.267 29.700 -0.220 0.000 1.236 60 E HN 0.982 nan 8.360 nan 0.000 0.386 61 G N 0.256 109.073 108.800 0.028 0.000 2.179 61 G HA2 -0.394 3.566 3.960 0.001 0.000 0.260 61 G HA3 -0.394 3.566 3.960 0.001 0.000 0.260 61 G C 0.189 175.223 174.900 0.223 0.000 0.977 61 G CA 0.778 45.931 45.100 0.089 0.000 0.641 61 G HN 0.370 nan 8.290 nan 0.000 0.533 62 K N 0.143 120.673 120.400 0.217 0.000 2.270 62 K HA 0.676 4.996 4.320 0.001 0.000 0.255 62 K C -0.205 176.345 176.600 -0.083 0.000 0.936 62 K CA -1.223 55.138 56.287 0.123 0.000 0.809 62 K CB 1.190 33.721 32.500 0.053 0.000 1.131 62 K HN 0.198 nan 8.250 nan 0.000 0.427 63 L N 4.521 125.516 121.223 -0.380 0.000 2.456 63 L HA 0.181 4.522 4.340 0.001 0.000 0.277 63 L C -0.657 175.914 176.870 -0.498 0.000 1.124 63 L CA 0.727 55.071 54.840 -0.827 0.000 0.880 63 L CB 0.224 41.811 42.059 -0.786 0.000 1.192 63 L HN 0.605 nan 8.230 nan 0.000 0.463 64 E N 4.514 124.344 120.200 -0.617 0.000 2.222 64 E HA 0.339 4.690 4.350 0.001 0.000 0.272 64 E C -1.046 175.183 176.600 -0.618 0.000 0.982 64 E CA -0.437 55.606 56.400 -0.596 0.000 0.842 64 E CB 1.694 30.943 29.700 -0.751 0.000 1.144 64 E HN 0.599 nan 8.360 nan 0.000 0.397 65 Q N 1.905 121.465 119.800 -0.401 0.000 2.444 65 Q HA 0.211 4.552 4.340 0.001 0.000 0.251 65 Q C -1.207 174.632 176.000 -0.269 0.000 0.939 65 Q CA -0.371 55.251 55.803 -0.301 0.000 0.740 65 Q CB 0.955 29.546 28.738 -0.245 0.000 1.308 65 Q HN 0.290 nan 8.270 nan 0.000 0.461 66 E N 2.145 122.235 120.200 -0.184 0.000 2.312 66 E HA 0.293 4.644 4.350 0.001 0.000 0.267 66 E C -1.236 175.295 176.600 -0.116 0.000 0.894 66 E CA -0.715 55.600 56.400 -0.142 0.000 0.773 66 E CB 1.342 31.063 29.700 0.035 0.000 1.241 66 E HN 0.463 nan 8.360 nan 0.000 0.432 67 Y N 0.847 121.182 120.300 0.058 0.000 2.309 67 Y HA 0.268 4.819 4.550 0.001 0.000 0.327 67 Y C 0.977 176.925 175.900 0.080 0.000 1.172 67 Y CA 0.355 58.489 58.100 0.056 0.000 1.280 67 Y CB 0.825 39.308 38.460 0.038 0.000 1.234 67 Y HN 0.270 nan 8.280 nan 0.000 0.512 68 E N 0.402 120.753 120.200 0.252 0.000 2.449 68 E HA 0.551 4.901 4.350 0.001 0.000 0.278 68 E C -1.701 174.979 176.600 0.133 0.000 0.992 68 E CA -1.032 55.478 56.400 0.184 0.000 0.807 68 E CB 2.625 32.434 29.700 0.181 0.000 1.350 68 E HN 0.224 nan 8.360 nan 0.000 0.462 69 V N 1.863 121.835 119.914 0.097 0.000 2.398 69 V HA 0.210 4.330 4.120 0.001 0.000 0.286 69 V C -0.323 175.814 176.094 0.072 0.000 1.026 69 V CA -0.651 61.685 62.300 0.060 0.000 0.868 69 V CB 1.347 33.183 31.823 0.021 0.000 0.982 69 V HN 0.541 nan 8.190 nan 0.000 0.443 70 Q N 4.117 123.954 119.800 0.062 0.000 2.279 70 Q HA 0.569 4.909 4.340 0.001 0.000 0.256 70 Q C -1.305 174.718 176.000 0.038 0.000 0.937 70 Q CA 0.025 55.869 55.803 0.068 0.000 0.933 70 Q CB 1.190 29.965 28.738 0.061 0.000 1.189 70 Q HN 0.629 nan 8.270 nan 0.000 0.417 71 L N 4.160 125.417 121.223 0.056 0.000 2.331 71 L HA 0.547 4.888 4.340 0.001 0.000 0.275 71 L C -0.781 176.096 176.870 0.012 0.000 1.022 71 L CA -0.395 54.428 54.840 -0.028 0.000 0.812 71 L CB 1.473 43.486 42.059 -0.077 0.000 1.257 71 L HN 0.622 nan 8.230 nan 0.000 0.435 72 L N 2.789 123.954 121.223 -0.095 0.000 2.377 72 L HA 0.463 4.803 4.340 0.001 0.000 0.270 72 L C -1.178 175.651 176.870 -0.069 0.000 0.991 72 L CA -0.246 54.599 54.840 0.007 0.000 0.851 72 L CB 0.986 43.055 42.059 0.015 0.000 1.218 72 L HN 0.378 nan 8.230 nan 0.000 0.420 73 F N 2.396 122.381 119.950 0.059 0.000 2.391 73 F HA 0.341 4.869 4.527 0.001 0.000 0.359 73 F C 0.539 176.374 175.800 0.059 0.000 1.122 73 F CA -0.512 57.520 58.000 0.054 0.000 1.120 73 F CB 1.167 40.196 39.000 0.047 0.000 1.142 73 F HN 0.280 nan 8.300 nan 0.000 0.483 74 K N 2.898 123.419 120.400 0.202 0.000 2.264 74 K HA 0.537 4.857 4.320 0.001 0.000 0.277 74 K C -0.203 176.466 176.600 0.115 0.000 1.067 74 K CA -0.302 56.089 56.287 0.173 0.000 0.900 74 K CB 1.651 34.281 32.500 0.217 0.000 1.124 74 K HN 0.614 nan 8.250 nan 0.000 0.469 75 S N 2.044 117.800 115.700 0.093 0.000 3.121 75 S HA 0.458 4.929 4.470 0.001 0.000 0.324 75 S C -1.724 172.897 174.600 0.036 0.000 1.192 75 S CA -0.763 57.453 58.200 0.028 0.000 0.937 75 S CB 0.725 63.954 63.200 0.047 0.000 1.336 75 S HN 0.774 nan 8.310 nan 0.000 0.664 76 N N -0.908 117.821 118.700 0.049 0.000 2.509 76 N HA 0.323 5.063 4.740 0.001 0.000 0.280 76 N C 0.527 176.092 175.510 0.092 0.000 1.306 76 N CA 0.098 53.192 53.050 0.072 0.000 0.782 76 N CB 0.198 38.722 38.487 0.061 0.000 1.493 76 N HN 0.552 nan 8.380 nan 0.000 0.498 77 T N -3.541 111.056 114.554 0.071 0.000 2.833 77 T HA -0.134 4.216 4.350 0.001 0.000 0.269 77 T C 0.707 175.421 174.700 0.023 0.000 1.054 77 T CA 1.366 63.495 62.100 0.049 0.000 1.135 77 T CB -0.477 68.416 68.868 0.042 0.000 0.869 77 T HN 0.435 nan 8.240 nan 0.000 0.466 78 D N 1.418 121.831 120.400 0.021 0.000 2.182 78 D HA -0.087 4.554 4.640 0.001 0.000 0.201 78 D C 1.294 177.444 176.300 -0.251 0.000 0.986 78 D CA 1.272 55.211 54.000 -0.100 0.000 0.847 78 D CB -0.286 40.451 40.800 -0.106 0.000 0.942 78 D HN 0.647 nan 8.370 nan 0.000 0.467 79 H N -0.742 118.314 119.070 -0.024 0.000 2.592 79 H HA 0.188 4.745 4.556 0.001 0.000 0.279 79 H C 1.593 176.907 175.328 -0.023 0.000 1.089 79 H CA -0.160 55.870 56.048 -0.029 0.000 1.150 79 H CB 0.496 30.230 29.762 -0.047 0.000 1.575 79 H HN 0.071 nan 8.280 nan 0.000 0.547 80 Q N 0.771 120.607 119.800 0.060 0.000 2.030 80 Q HA -0.267 4.074 4.340 0.001 0.000 0.204 80 Q C 1.906 177.917 176.000 0.018 0.000 0.986 80 Q CA 1.798 57.623 55.803 0.037 0.000 0.843 80 Q CB 0.240 28.995 28.738 0.029 0.000 0.904 80 Q HN 0.328 nan 8.270 nan 0.000 0.420 81 Q N 0.031 119.835 119.800 0.007 0.000 2.079 81 Q HA -0.060 4.281 4.340 0.001 0.000 0.200 81 Q C 1.784 177.796 176.000 0.019 0.000 0.974 81 Q CA 1.883 57.689 55.803 0.006 0.000 0.840 81 Q CB -0.486 28.250 28.738 -0.003 0.000 0.898 81 Q HN 0.483 nan 8.270 nan 0.000 0.430 82 A N 0.078 122.914 122.820 0.026 0.000 1.933 82 A HA -0.133 4.188 4.320 0.001 0.000 0.218 82 A C 1.981 179.610 177.584 0.074 0.000 1.175 82 A CA 1.453 53.522 52.037 0.055 0.000 0.628 82 A CB -0.809 18.223 19.000 0.053 0.000 0.814 82 A HN 0.464 nan 8.150 nan 0.000 0.444 83 L N 0.001 121.248 121.223 0.041 0.000 1.994 83 L HA -0.109 4.231 4.340 0.001 0.000 0.208 83 L C 2.301 179.159 176.870 -0.020 0.000 1.071 83 L CA 1.779 56.614 54.840 -0.008 0.000 0.745 83 L CB -0.608 41.421 42.059 -0.049 0.000 0.892 83 L HN 0.407 nan 8.230 nan 0.000 0.431 84 L N -1.089 120.118 121.223 -0.026 0.000 2.042 84 L HA -0.235 4.106 4.340 0.001 0.000 0.210 84 L C 2.366 179.241 176.870 0.008 0.000 1.076 84 L CA 1.862 56.682 54.840 -0.033 0.000 0.749 84 L CB -1.300 40.746 42.059 -0.022 0.000 0.893 84 L HN 0.317 nan 8.230 nan 0.000 0.432 85 T N -1.385 113.193 114.554 0.040 0.000 2.777 85 T HA -0.239 4.112 4.350 0.001 0.000 0.266 85 T C 1.709 176.467 174.700 0.098 0.000 1.040 85 T CA 1.354 63.486 62.100 0.053 0.000 1.141 85 T CB -0.352 68.549 68.868 0.055 0.000 0.868 85 T HN 0.299 nan 8.240 nan 0.000 0.444 86 Y N 1.470 121.795 120.300 0.041 0.000 2.145 86 Y HA -0.098 4.452 4.550 0.001 0.000 0.286 86 Y C 2.073 178.080 175.900 0.179 0.000 1.145 86 Y CA 1.085 59.259 58.100 0.123 0.000 1.148 86 Y CB -0.382 38.086 38.460 0.013 0.000 0.981 86 Y HN 0.138 nan 8.280 nan 0.000 0.507 87 I N 0.171 120.870 120.570 0.214 0.000 2.127 87 I HA -0.349 3.821 4.170 0.001 0.000 0.241 87 I C 2.400 178.567 176.117 0.083 0.000 1.075 87 I CA 1.823 63.199 61.300 0.126 0.000 1.334 87 I CB -0.473 37.494 38.000 -0.054 0.000 1.040 87 I HN 0.107 nan 8.210 nan 0.000 0.405 88 K N 1.167 121.578 120.400 0.018 0.000 2.113 88 K HA -0.223 4.097 4.320 0.001 0.000 0.208 88 K C 1.940 178.514 176.600 -0.044 0.000 1.047 88 K CA 1.707 57.984 56.287 -0.016 0.000 0.928 88 K CB -0.166 32.319 32.500 -0.024 0.000 0.716 88 K HN 0.407 nan 8.250 nan 0.000 0.446 89 Q N -1.489 118.247 119.800 -0.107 0.000 2.425 89 Q HA 0.019 4.359 4.340 0.001 0.000 0.204 89 Q C 0.039 175.668 176.000 -0.619 0.000 0.933 89 Q CA 0.503 56.118 55.803 -0.313 0.000 0.939 89 Q CB 0.384 28.908 28.738 -0.356 0.000 1.044 89 Q HN 0.478 nan 8.270 nan 0.000 0.513 90 H N -0.919 118.034 119.070 -0.195 0.000 2.651 90 H HA 0.221 4.777 4.556 0.001 0.000 0.241 90 H C -0.943 174.370 175.328 -0.025 0.000 1.225 90 H CA -0.238 55.712 56.048 -0.164 0.000 0.942 90 H CB 0.350 29.918 29.762 -0.324 0.000 1.996 90 H HN 0.062 nan 8.280 nan 0.000 0.600 91 H N 0.992 120.044 119.070 -0.029 0.000 2.569 91 H HA 0.173 4.730 4.556 0.001 0.000 0.357 91 H C -1.714 173.568 175.328 -0.077 0.000 1.153 91 H CA -2.263 53.759 56.048 -0.043 0.000 1.193 91 H CB 2.519 32.260 29.762 -0.035 0.000 1.602 91 H HN 0.111 nan 8.280 nan 0.000 0.523 92 P HA -0.097 nan 4.420 nan 0.000 0.220 92 P C -0.157 177.223 177.300 0.133 0.000 1.148 92 P CA 1.023 64.060 63.100 -0.106 0.000 0.803 92 P CB 0.173 31.705 31.700 -0.280 0.000 0.782 93 Y N -0.088 120.438 120.300 0.377 0.000 2.316 93 Y HA 0.229 4.779 4.550 0.001 0.000 0.324 93 Y C 2.212 178.147 175.900 0.059 0.000 1.267 93 Y CA -1.123 57.061 58.100 0.140 0.000 1.311 93 Y CB -0.006 38.465 38.460 0.019 0.000 1.267 93 Y HN -0.091 nan 8.280 nan 0.000 0.516 94 Q N 0.160 120.074 119.800 0.191 0.000 2.187 94 Q HA -0.009 4.332 4.340 0.001 0.000 0.199 94 Q C -0.414 175.629 176.000 0.071 0.000 0.957 94 Q CA 1.287 57.155 55.803 0.109 0.000 0.857 94 Q CB 0.266 29.070 28.738 0.110 0.000 0.929 94 Q HN 0.794 nan 8.270 nan 0.000 0.453 95 T N 3.614 118.200 114.554 0.053 0.000 3.410 95 T HA 0.351 4.701 4.350 0.001 0.000 0.328 95 T C -2.653 172.009 174.700 -0.065 0.000 1.567 95 T CA -1.197 60.911 62.100 0.014 0.000 1.626 95 T CB 1.357 70.281 68.868 0.093 0.000 0.939 95 T HN 0.248 nan 8.240 nan 0.000 0.656 96 P HA 0.194 nan 4.420 nan 0.000 0.274 96 P C -0.078 177.137 177.300 -0.141 0.000 1.231 96 P CA -0.444 62.510 63.100 -0.243 0.000 0.790 96 P CB 1.045 32.249 31.700 -0.827 0.000 0.951 97 E N 2.010 122.160 120.200 -0.083 0.000 2.366 97 E HA 0.165 4.515 4.350 0.001 0.000 0.266 97 E C -1.085 175.503 176.600 -0.019 0.000 1.015 97 E CA -0.066 56.314 56.400 -0.033 0.000 0.906 97 E CB -0.044 29.657 29.700 0.002 0.000 0.979 97 E HN 0.377 nan 8.360 nan 0.000 0.443 98 L N 6.435 127.652 121.223 -0.011 0.000 2.568 98 L HA 0.360 4.701 4.340 0.001 0.000 0.262 98 L C -1.147 175.732 176.870 0.014 0.000 0.980 98 L CA -0.350 54.486 54.840 -0.006 0.000 0.882 98 L CB 0.974 43.011 42.059 -0.036 0.000 1.198 98 L HN 0.540 nan 8.230 nan 0.000 0.425 99 L N 3.887 125.132 121.223 0.037 0.000 2.376 99 L HA 0.574 4.914 4.340 0.001 0.000 0.275 99 L C -0.531 176.372 176.870 0.056 0.000 0.987 99 L CA -0.869 53.997 54.840 0.043 0.000 0.828 99 L CB 2.547 44.635 42.059 0.049 0.000 1.249 99 L HN 0.149 nan 8.230 nan 0.000 0.409 100 V N 4.835 124.778 119.914 0.049 0.000 2.364 100 V HA 0.337 4.458 4.120 0.001 0.000 0.272 100 V C 0.232 176.366 176.094 0.067 0.000 1.036 100 V CA -0.361 61.974 62.300 0.059 0.000 0.880 100 V CB 1.256 33.108 31.823 0.048 0.000 0.991 100 V HN 0.501 nan 8.190 nan 0.000 0.460 101 L N 8.265 129.535 121.223 0.079 0.000 2.292 101 L HA 0.488 4.828 4.340 0.001 0.000 0.284 101 L C -2.025 174.902 176.870 0.095 0.000 1.065 101 L CA -1.667 53.223 54.840 0.083 0.000 0.806 101 L CB 1.688 43.795 42.059 0.080 0.000 1.175 101 L HN 0.418 nan 8.230 nan 0.000 0.431 102 P HA 0.184 nan 4.420 nan 0.000 0.277 102 P C -0.930 176.445 177.300 0.126 0.000 1.240 102 P CA -0.357 62.834 63.100 0.151 0.000 0.798 102 P CB 1.744 33.581 31.700 0.228 0.000 0.979 103 V N 3.907 123.884 119.914 0.105 0.000 2.409 103 V HA 0.257 4.377 4.120 0.001 0.000 0.291 103 V C 1.792 177.830 176.094 -0.095 0.000 1.020 103 V CA -0.483 61.830 62.300 0.021 0.000 0.848 103 V CB 1.191 33.045 31.823 0.051 0.000 0.990 103 V HN 0.593 nan 8.190 nan 0.000 0.430 104 R N 2.177 122.480 120.500 -0.328 0.000 2.200 104 R HA 0.261 4.601 4.340 0.001 0.000 0.208 104 R C 0.196 176.280 176.300 -0.360 0.000 1.033 104 R CA 0.502 56.139 56.100 -0.772 0.000 1.000 104 R CB 0.292 29.914 30.300 -1.131 0.000 0.906 104 R HN 0.612 nan 8.270 nan 0.000 0.462 105 D N -1.944 118.352 120.400 -0.175 0.000 2.738 105 D HA 0.531 5.171 4.640 0.001 0.000 0.308 105 D C -1.327 174.963 176.300 -0.017 0.000 1.311 105 D CA 0.193 54.148 54.000 -0.076 0.000 0.799 105 D CB 1.662 42.415 40.800 -0.079 0.000 1.332 105 D HN 0.142 nan 8.370 nan 0.000 0.441 106 G N -0.061 108.751 108.800 0.020 0.000 2.441 106 G HA2 0.409 4.369 3.960 0.001 0.000 0.294 106 G HA3 0.409 4.369 3.960 0.001 0.000 0.294 106 G C -1.645 173.298 174.900 0.072 0.000 1.393 106 G CA -0.629 44.505 45.100 0.058 0.000 0.796 106 G HN 0.501 nan 8.290 nan 0.000 0.494 107 D N -0.149 120.309 120.400 0.096 0.000 2.417 107 D HA 0.223 4.863 4.640 0.001 0.000 0.250 107 D C 1.890 178.269 176.300 0.131 0.000 1.166 107 D CA 0.152 54.210 54.000 0.097 0.000 0.881 107 D CB 1.043 41.901 40.800 0.096 0.000 1.164 107 D HN 0.551 nan 8.370 nan 0.000 0.467 108 K N 2.870 123.322 120.400 0.086 0.000 2.063 108 K HA -0.228 4.092 4.320 0.001 0.000 0.208 108 K C 0.786 177.442 176.600 0.093 0.000 1.048 108 K CA 1.322 57.655 56.287 0.077 0.000 0.928 108 K CB -0.073 32.457 32.500 0.051 0.000 0.713 108 K HN 0.365 nan 8.250 nan 0.000 0.442 109 D N 0.233 120.693 120.400 0.101 0.000 2.117 109 D HA -0.173 4.468 4.640 0.001 0.000 0.197 109 D C 1.889 178.291 176.300 0.170 0.000 0.987 109 D CA 1.129 55.195 54.000 0.111 0.000 0.829 109 D CB -0.425 40.428 40.800 0.087 0.000 0.961 109 D HN 0.315 nan 8.370 nan 0.000 0.460 110 Y N 1.527 121.881 120.300 0.090 0.000 2.145 110 Y HA -0.127 4.423 4.550 0.001 0.000 0.286 110 Y C 2.243 178.274 175.900 0.219 0.000 1.145 110 Y CA 1.225 59.416 58.100 0.152 0.000 1.148 110 Y CB -0.435 38.082 38.460 0.094 0.000 0.981 110 Y HN -0.110 nan 8.280 nan 0.000 0.507 111 L N -0.889 120.406 121.223 0.120 0.000 2.079 111 L HA -0.249 4.091 4.340 0.001 0.000 0.210 111 L C 2.811 179.659 176.870 -0.036 0.000 1.081 111 L CA 1.654 56.504 54.840 0.015 0.000 0.752 111 L CB -0.890 41.215 42.059 0.077 0.000 0.896 111 L HN 0.256 nan 8.230 nan 0.000 0.433 112 S N -0.569 115.145 115.700 0.023 0.000 2.356 112 S HA -0.263 4.207 4.470 0.001 0.000 0.223 112 S C 1.746 176.348 174.600 0.002 0.000 1.032 112 S CA 1.476 59.686 58.200 0.017 0.000 1.005 112 S CB -0.417 62.814 63.200 0.051 0.000 0.867 112 S HN 0.566 nan 8.310 nan 0.000 0.449 113 W N 1.954 123.163 121.300 -0.152 0.000 2.381 113 W HA -0.000 4.660 4.660 0.001 0.000 0.301 113 W C 1.979 178.358 176.519 -0.233 0.000 1.205 113 W CA 1.321 58.563 57.345 -0.172 0.000 1.285 113 W CB -0.675 28.684 29.460 -0.169 0.000 1.133 113 W HN 0.371 nan 8.180 nan 0.000 0.521 114 L N 1.420 122.367 121.223 -0.460 0.000 1.989 114 L HA -0.307 4.034 4.340 0.001 0.000 0.211 114 L C 2.227 178.787 176.870 -0.517 0.000 1.071 114 L CA 2.354 56.775 54.840 -0.697 0.000 0.749 114 L CB -0.947 40.831 42.059 -0.469 0.000 0.890 114 L HN -0.026 nan 8.230 nan 0.000 0.431 115 N N 0.522 119.043 118.700 -0.299 0.000 2.084 115 N HA -0.177 4.563 4.740 0.001 0.000 0.190 115 N C 1.824 177.195 175.510 -0.231 0.000 1.030 115 N CA 1.671 54.598 53.050 -0.204 0.000 0.849 115 N CB -0.539 37.889 38.487 -0.099 0.000 1.012 115 N HN 0.543 nan 8.380 nan 0.000 0.423 116 A N 0.772 123.447 122.820 -0.241 0.000 2.019 116 A HA -0.119 4.201 4.320 0.001 0.000 0.219 116 A C 2.335 179.746 177.584 -0.289 0.000 1.164 116 A CA 1.849 53.761 52.037 -0.207 0.000 0.644 116 A CB -0.599 18.317 19.000 -0.141 0.000 0.805 116 A HN 0.472 nan 8.150 nan 0.000 0.449 117 S N -0.684 114.725 115.700 -0.485 0.000 2.453 117 S HA 0.165 4.636 4.470 0.001 0.000 0.231 117 S C 0.717 175.084 174.600 -0.388 0.000 1.005 117 S CA -0.030 57.866 58.200 -0.507 0.000 0.949 117 S CB -0.597 62.090 63.200 -0.856 0.000 0.774 117 S HN 0.391 nan 8.310 nan 0.000 0.510 118 L N 1.567 122.550 121.223 -0.400 0.000 2.418 118 L HA 0.393 4.733 4.340 0.001 0.000 0.265 118 L C 0.711 177.383 176.870 -0.331 0.000 1.143 118 L CA -1.012 53.537 54.840 -0.485 0.000 0.809 118 L CB 0.321 41.932 42.059 -0.747 0.000 1.124 118 L HN 0.198 nan 8.230 nan 0.000 0.456 119 L N 0.000 121.029 121.223 -0.324 0.000 2.949 119 L HA 0.000 4.340 4.340 0.001 0.000 0.249 119 L CA 0.000 54.831 54.840 -0.014 0.000 0.813 119 L CB 0.000 42.105 42.059 0.077 0.000 0.961 119 L HN 0.000 nan 8.230 nan 0.000 0.502