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_L 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 0.000 175.918 175.900 0.029 0.000 1.272 15 Y CA 0.000 58.116 58.100 0.027 0.000 1.940 15 Y CB 0.000 38.478 38.460 0.030 0.000 1.050 16 S N 0.456 116.306 115.700 0.250 0.000 2.623 16 S HA 0.274 4.754 4.470 0.017 0.000 0.278 16 S C 0.253 174.939 174.600 0.144 0.000 1.148 16 S CA 0.118 58.406 58.200 0.146 0.000 1.028 16 S CB 0.716 63.986 63.200 0.116 0.000 1.145 16 S HN 0.796 nan 8.310 nan 0.000 0.523 17 N N -0.034 118.723 118.700 0.096 0.000 2.203 17 N HA 0.254 5.004 4.740 0.017 0.000 0.207 17 N C 0.157 175.702 175.510 0.059 0.000 1.130 17 N CA 0.034 53.132 53.050 0.081 0.000 0.861 17 N CB -0.437 38.089 38.487 0.065 0.000 1.005 17 N HN 0.745 nan 8.380 nan 0.000 0.507 18 A N 1.105 123.960 122.820 0.058 0.000 2.366 18 A HA 0.609 4.940 4.320 0.017 0.000 0.249 18 A C 0.360 177.960 177.584 0.026 0.000 1.084 18 A CA -0.532 51.535 52.037 0.050 0.000 0.794 18 A CB 0.029 19.078 19.000 0.081 0.000 1.034 18 A HN 0.503 nan 8.150 nan 0.000 0.491 19 I N -2.232 118.358 120.570 0.034 0.000 2.994 19 I HA 0.730 4.910 4.170 0.017 0.000 0.306 19 I C -1.314 174.834 176.117 0.051 0.000 1.195 19 I CA -1.121 60.188 61.300 0.016 0.000 1.001 19 I CB 2.258 40.267 38.000 0.015 0.000 1.244 19 I HN 0.255 nan 8.210 nan 0.000 0.437 20 V N 4.363 124.304 119.914 0.045 0.000 2.443 20 V HA 0.398 4.529 4.120 0.017 0.000 0.293 20 V C -0.151 175.997 176.094 0.091 0.000 1.021 20 V CA -0.619 61.730 62.300 0.082 0.000 0.848 20 V CB 1.673 33.535 31.823 0.064 0.000 0.998 20 V HN 0.546 nan 8.190 nan 0.000 0.424 21 V N 6.491 126.497 119.914 0.153 0.000 2.383 21 V HA 0.430 4.560 4.120 0.017 0.000 0.275 21 V C 0.097 176.325 176.094 0.225 0.000 1.036 21 V CA -0.471 61.917 62.300 0.146 0.000 0.889 21 V CB 1.463 33.339 31.823 0.087 0.000 0.985 21 V HN 0.623 nan 8.190 nan 0.000 0.459 22 L N 4.548 125.859 121.223 0.146 0.000 2.326 22 L HA 0.634 4.984 4.340 0.017 0.000 0.278 22 L C -0.091 176.879 176.870 0.168 0.000 1.092 22 L CA -0.008 54.923 54.840 0.152 0.000 0.810 22 L CB 1.298 43.412 42.059 0.092 0.000 1.153 22 L HN 0.758 nan 8.230 nan 0.000 0.439 23 C N 1.860 121.291 119.300 0.218 0.000 3.239 23 C HA 0.717 5.187 4.460 0.017 0.000 0.329 23 C C -0.093 175.030 174.990 0.221 0.000 1.252 23 C CA -0.264 58.889 59.018 0.226 0.000 1.323 23 C CB 1.854 29.814 27.740 0.367 0.000 1.663 23 C HN 0.957 nan 8.230 nan 0.000 0.487 24 T N 1.767 116.453 114.554 0.219 0.000 2.924 24 T HA 0.904 5.265 4.350 0.017 0.000 0.291 24 T C -0.455 174.396 174.700 0.253 0.000 1.045 24 T CA -0.180 62.047 62.100 0.211 0.000 1.015 24 T CB 1.810 70.790 68.868 0.186 0.000 1.103 24 T HN 1.812 nan 8.240 nan 0.000 0.496 25 A N 2.177 125.057 122.820 0.100 0.000 2.454 25 A HA 0.836 5.167 4.320 0.017 0.000 0.302 25 A C -2.180 175.363 177.584 -0.067 0.000 1.079 25 A CA -2.070 49.889 52.037 -0.130 0.000 0.731 25 A CB 1.399 20.296 19.000 -0.170 0.000 1.299 25 A HN 0.603 nan 8.150 nan 0.000 0.413 26 P HA 0.016 nan 4.420 nan 0.000 0.223 26 P C -0.319 177.002 177.300 0.035 0.000 1.151 26 P CA 1.557 64.685 63.100 0.046 0.000 0.787 26 P CB -0.097 31.631 31.700 0.047 0.000 0.788 27 D N -3.058 117.325 120.400 -0.029 0.000 2.639 27 D HA 0.101 4.751 4.640 0.017 0.000 0.271 27 D C 0.619 176.895 176.300 -0.041 0.000 1.254 27 D CA -0.814 53.175 54.000 -0.018 0.000 0.810 27 D CB 0.257 41.048 40.800 -0.015 0.000 1.351 27 D HN -0.257 nan 8.370 nan 0.000 0.427 28 E N -0.163 120.016 120.200 -0.035 0.000 2.077 28 E HA -0.143 4.218 4.350 0.017 0.000 0.193 28 E C 1.932 178.505 176.600 -0.045 0.000 0.989 28 E CA 1.409 57.785 56.400 -0.040 0.000 0.800 28 E CB -0.180 29.498 29.700 -0.037 0.000 0.746 28 E HN 0.517 nan 8.360 nan 0.000 0.452 29 A N 1.673 124.468 122.820 -0.042 0.000 1.865 29 A HA -0.260 4.070 4.320 0.017 0.000 0.217 29 A C 2.402 179.955 177.584 -0.052 0.000 1.191 29 A CA 2.372 54.384 52.037 -0.040 0.000 0.623 29 A CB -0.831 18.149 19.000 -0.033 0.000 0.826 29 A HN 0.359 nan 8.150 nan 0.000 0.444 30 S N 0.064 115.718 115.700 -0.076 0.000 2.383 30 S HA 0.068 4.548 4.470 0.017 0.000 0.227 30 S C 2.094 176.625 174.600 -0.114 0.000 1.026 30 S CA 1.353 59.484 58.200 -0.114 0.000 0.981 30 S CB -0.698 62.390 63.200 -0.186 0.000 0.818 30 S HN 0.932 nan 8.310 nan 0.000 0.472 31 A N 1.760 124.521 122.820 -0.098 0.000 1.898 31 A HA -0.098 4.232 4.320 0.017 0.000 0.216 31 A C 2.351 179.907 177.584 -0.047 0.000 1.181 31 A CA 1.507 53.502 52.037 -0.071 0.000 0.620 31 A CB -0.833 18.130 19.000 -0.062 0.000 0.819 31 A HN 0.638 nan 8.150 nan 0.000 0.442 32 Q N -0.301 119.471 119.800 -0.046 0.000 2.084 32 Q HA -0.159 4.191 4.340 0.017 0.000 0.202 32 Q C 1.924 177.914 176.000 -0.016 0.000 0.978 32 Q CA 1.447 57.229 55.803 -0.035 0.000 0.844 32 Q CB -0.226 28.493 28.738 -0.033 0.000 0.898 32 Q HN 0.607 nan 8.270 nan 0.000 0.426 33 N N 0.742 119.434 118.700 -0.013 0.000 2.069 33 N HA -0.162 4.589 4.740 0.017 0.000 0.191 33 N C 1.704 177.236 175.510 0.037 0.000 1.031 33 N CA 0.892 53.945 53.050 0.006 0.000 0.852 33 N CB -0.346 38.140 38.487 -0.001 0.000 1.018 33 N HN 0.141 nan 8.380 nan 0.000 0.423 34 L N 1.032 122.283 121.223 0.046 0.000 2.046 34 L HA -0.018 4.333 4.340 0.017 0.000 0.208 34 L C 2.069 179.042 176.870 0.172 0.000 1.077 34 L CA 1.630 56.548 54.840 0.130 0.000 0.747 34 L CB -0.963 41.179 42.059 0.138 0.000 0.896 34 L HN 0.135 nan 8.230 nan 0.000 0.432 35 A N -0.345 122.538 122.820 0.105 0.000 1.877 35 A HA -0.123 4.207 4.320 0.017 0.000 0.216 35 A C 2.476 180.080 177.584 0.034 0.000 1.186 35 A CA 1.979 54.051 52.037 0.059 0.000 0.620 35 A CB -1.282 17.677 19.000 -0.069 0.000 0.822 35 A HN 0.591 nan 8.150 nan 0.000 0.443 36 A N -0.751 122.076 122.820 0.013 0.000 1.908 36 A HA -0.242 4.089 4.320 0.017 0.000 0.218 36 A C 2.145 179.717 177.584 -0.019 0.000 1.181 36 A CA 1.775 53.809 52.037 -0.004 0.000 0.627 36 A CB -0.607 18.392 19.000 -0.002 0.000 0.818 36 A HN 0.677 nan 8.150 nan 0.000 0.445 37 Q N -0.655 119.144 119.800 -0.002 0.000 2.046 37 Q HA -0.106 4.244 4.340 0.017 0.000 0.200 37 Q C 2.181 178.037 176.000 -0.239 0.000 0.975 37 Q CA 1.598 57.371 55.803 -0.050 0.000 0.836 37 Q CB -0.369 28.417 28.738 0.079 0.000 0.896 37 Q HN 0.482 nan 8.270 nan 0.000 0.428 38 V N 1.253 121.057 119.914 -0.182 0.000 2.332 38 V HA -0.266 3.864 4.120 0.017 0.000 0.248 38 V C 2.191 178.170 176.094 -0.192 0.000 1.055 38 V CA 1.589 63.728 62.300 -0.268 0.000 1.038 38 V CB -0.471 31.387 31.823 0.058 0.000 0.651 38 V HN 0.326 nan 8.190 nan 0.000 0.450 39 L N 0.161 121.329 121.223 -0.092 0.000 2.056 39 L HA -0.044 4.306 4.340 0.017 0.000 0.207 39 L C 2.649 179.451 176.870 -0.113 0.000 1.078 39 L CA 1.669 56.458 54.840 -0.086 0.000 0.749 39 L CB -1.106 40.928 42.059 -0.042 0.000 0.901 39 L HN 0.453 nan 8.230 nan 0.000 0.433 40 G N -0.678 108.055 108.800 -0.112 0.000 2.422 40 G HA2 -0.204 3.766 3.960 0.017 0.000 0.218 40 G HA3 -0.204 3.766 3.960 0.017 0.000 0.218 40 G C 1.414 176.234 174.900 -0.132 0.000 1.146 40 G CA 0.349 45.388 45.100 -0.101 0.000 0.769 40 G HN 0.287 nan 8.290 nan 0.000 0.547 41 E N 0.447 120.520 120.200 -0.212 0.000 2.482 41 E HA 0.013 4.373 4.350 0.017 0.000 0.196 41 E C 0.511 177.002 176.600 -0.180 0.000 1.047 41 E CA 0.179 56.442 56.400 -0.229 0.000 0.869 41 E CB -0.017 29.418 29.700 -0.441 0.000 0.836 41 E HN 0.465 nan 8.360 nan 0.000 0.520 42 K N 0.000 120.294 120.400 -0.177 0.000 3.096 42 K HA -0.180 4.150 4.320 0.017 0.000 0.266 42 K C 0.653 177.122 176.600 -0.217 0.000 1.043 42 K CA 0.173 56.348 56.287 -0.187 0.000 0.758 42 K CB -1.792 30.610 32.500 -0.162 0.000 1.260 42 K HN 0.152 nan 8.250 nan 0.000 0.481 43 L N -0.885 120.221 121.223 -0.194 0.000 2.616 43 L HA 0.288 4.639 4.340 0.017 0.000 0.229 43 L C 0.731 177.531 176.870 -0.117 0.000 1.110 43 L CA 0.186 54.938 54.840 -0.147 0.000 0.884 43 L CB 0.525 42.496 42.059 -0.146 0.000 1.115 43 L HN 0.386 nan 8.230 nan 0.000 0.481 44 A N -1.104 121.650 122.820 -0.111 0.000 2.587 44 A HA 0.756 5.086 4.320 0.017 0.000 0.293 44 A C 0.188 177.692 177.584 -0.132 0.000 1.087 44 A CA 0.136 52.147 52.037 -0.044 0.000 0.692 44 A CB 1.340 20.438 19.000 0.164 0.000 1.291 44 A HN -0.027 nan 8.150 nan 0.000 0.407 45 A N -0.451 122.272 122.820 -0.162 0.000 1.997 45 A HA 0.459 4.790 4.320 0.017 0.000 0.212 45 A C 0.849 178.399 177.584 -0.057 0.000 1.178 45 A CA 1.195 53.047 52.037 -0.308 0.000 0.698 45 A CB -0.472 18.178 19.000 -0.584 0.000 0.842 45 A HN 1.845 nan 8.150 nan 0.000 0.458 46 C N -0.653 118.691 119.300 0.073 0.000 2.880 46 C HA 0.638 5.108 4.460 0.017 0.000 0.320 46 C C -1.588 173.424 174.990 0.036 0.000 1.176 46 C CA -0.598 58.510 59.018 0.149 0.000 1.390 46 C CB 1.051 28.981 27.740 0.316 0.000 1.846 46 C HN 0.284 nan 8.230 nan 0.000 0.478 47 V N 5.055 124.934 119.914 -0.058 0.000 2.483 47 V HA 0.563 4.694 4.120 0.017 0.000 0.297 47 V C 0.110 176.082 176.094 -0.203 0.000 1.027 47 V CA -0.161 61.978 62.300 -0.268 0.000 0.855 47 V CB 1.928 33.474 31.823 -0.460 0.000 0.995 47 V HN 0.938 nan 8.190 nan 0.000 0.424 48 T N 6.272 120.705 114.554 -0.201 0.000 2.779 48 T HA 0.680 5.040 4.350 0.017 0.000 0.280 48 T C -0.619 173.995 174.700 -0.143 0.000 0.987 48 T CA -0.369 61.656 62.100 -0.125 0.000 0.966 48 T CB 1.213 70.043 68.868 -0.064 0.000 0.933 48 T HN 0.226 nan 8.240 nan 0.000 0.442 49 L N 3.828 124.987 121.223 -0.107 0.000 2.307 49 L HA 0.526 4.876 4.340 0.017 0.000 0.284 49 L C -0.328 176.514 176.870 -0.046 0.000 1.023 49 L CA -0.275 54.515 54.840 -0.083 0.000 0.810 49 L CB 1.165 43.176 42.059 -0.079 0.000 1.231 49 L HN 0.551 nan 8.230 nan 0.000 0.423 50 L N 6.004 127.211 121.223 -0.026 0.000 2.387 50 L HA 0.442 4.793 4.340 0.017 0.000 0.259 50 L C -2.136 174.736 176.870 0.003 0.000 1.050 50 L CA -1.537 53.298 54.840 -0.009 0.000 0.922 50 L CB 1.058 43.119 42.059 0.003 0.000 1.280 50 L HN 0.401 nan 8.230 nan 0.000 0.449 51 P HA 0.186 nan 4.420 nan 0.000 0.276 51 P C 0.785 178.089 177.300 0.006 0.000 1.261 51 P CA 0.152 63.250 63.100 -0.003 0.000 0.800 51 P CB 1.143 32.829 31.700 -0.024 0.000 1.066 52 G N -0.917 107.886 108.800 0.006 0.000 2.153 52 G HA2 -0.114 3.856 3.960 0.017 0.000 0.252 52 G HA3 -0.114 3.856 3.960 0.017 0.000 0.252 52 G C 0.419 175.385 174.900 0.111 0.000 0.994 52 G CA 0.157 45.261 45.100 0.007 0.000 0.698 52 G HN 0.857 nan 8.290 nan 0.000 0.521 53 A N -0.716 122.180 122.820 0.128 0.000 2.313 53 A HA 0.787 5.117 4.320 0.017 0.000 0.261 53 A C 0.576 178.284 177.584 0.208 0.000 1.090 53 A CA 0.892 53.012 52.037 0.138 0.000 0.807 53 A CB 0.750 19.811 19.000 0.101 0.000 1.055 53 A HN 0.755 nan 8.150 nan 0.000 0.492 54 T N 1.457 116.095 114.554 0.140 0.000 2.812 54 T HA 0.538 4.898 4.350 0.017 0.000 0.282 54 T C -0.399 174.340 174.700 0.063 0.000 0.990 54 T CA -0.170 61.973 62.100 0.071 0.000 0.960 54 T CB 1.154 70.021 68.868 -0.001 0.000 0.948 54 T HN 0.534 nan 8.240 nan 0.000 0.438 55 S N 2.842 118.591 115.700 0.080 0.000 2.473 55 S HA 0.675 5.155 4.470 0.017 0.000 0.307 55 S C -0.820 173.868 174.600 0.146 0.000 1.094 55 S CA -0.689 57.599 58.200 0.147 0.000 1.070 55 S CB 0.684 64.007 63.200 0.205 0.000 1.019 55 S HN 0.398 nan 8.310 nan 0.000 0.480 56 L N 4.114 125.408 121.223 0.120 0.000 2.334 56 L HA 0.761 5.111 4.340 0.017 0.000 0.276 56 L C -0.763 176.182 176.870 0.125 0.000 1.014 56 L CA -0.498 54.325 54.840 -0.028 0.000 0.815 56 L CB 0.836 42.850 42.059 -0.075 0.000 1.268 56 L HN 0.795 nan 8.230 nan 0.000 0.428 57 Y N 0.086 120.346 120.300 -0.066 0.000 2.687 57 Y HA 0.517 5.078 4.550 0.019 0.000 0.338 57 Y C -1.786 174.096 175.900 -0.030 0.000 1.189 57 Y CA -1.607 56.503 58.100 0.018 0.000 1.097 57 Y CB 0.450 38.949 38.460 0.065 0.000 1.342 57 Y HN 0.327 nan 8.280 nan 0.000 0.461 58 Y N 2.285 122.706 120.300 0.201 0.000 2.316 58 Y HA 0.300 4.860 4.550 0.017 0.000 0.331 58 Y C -0.460 175.661 175.900 0.368 0.000 1.083 58 Y CA -0.300 57.890 58.100 0.150 0.000 1.206 58 Y CB 1.211 39.719 38.460 0.080 0.000 1.195 58 Y HN 0.726 nan 8.280 nan 0.000 0.497 59 W N 5.839 127.249 121.300 0.184 0.000 2.756 59 W HA 0.295 4.965 4.660 0.016 0.000 0.333 59 W C -0.781 175.804 176.519 0.111 0.000 1.025 59 W CA -0.941 56.514 57.345 0.184 0.000 1.246 59 W CB 1.250 30.854 29.460 0.240 0.000 1.358 59 W HN 0.793 nan 8.180 nan 0.000 0.444 60 E N 3.257 123.236 120.200 -0.369 0.000 2.389 60 E HA -0.225 4.136 4.350 0.017 0.000 0.243 60 E C 1.020 177.598 176.600 -0.038 0.000 1.154 60 E CA 1.074 57.325 56.400 -0.248 0.000 0.723 60 E CB -1.291 28.268 29.700 -0.236 0.000 1.261 60 E HN 0.990 nan 8.360 nan 0.000 0.390 61 G N -0.706 108.117 108.800 0.038 0.000 2.179 61 G HA2 -0.337 3.633 3.960 0.017 0.000 0.260 61 G HA3 -0.337 3.633 3.960 0.017 0.000 0.260 61 G C 0.129 175.180 174.900 0.253 0.000 0.977 61 G CA 0.774 45.938 45.100 0.107 0.000 0.641 61 G HN 0.122 nan 8.290 nan 0.000 0.533 62 K N -0.166 120.370 120.400 0.226 0.000 2.259 62 K HA 0.622 4.952 4.320 0.017 0.000 0.252 62 K C -0.406 176.093 176.600 -0.168 0.000 0.936 62 K CA -1.203 55.148 56.287 0.106 0.000 0.810 62 K CB 2.255 34.776 32.500 0.036 0.000 1.143 62 K HN 0.252 nan 8.250 nan 0.000 0.427 63 L N 3.376 124.294 121.223 -0.510 0.000 2.369 63 L HA 0.146 4.496 4.340 0.017 0.000 0.279 63 L C -0.147 176.405 176.870 -0.531 0.000 1.108 63 L CA 0.592 54.878 54.840 -0.923 0.000 0.852 63 L CB 0.164 41.681 42.059 -0.904 0.000 1.169 63 L HN 0.367 nan 8.230 nan 0.000 0.452 64 E N 4.516 124.332 120.200 -0.640 0.000 2.222 64 E HA 0.335 4.696 4.350 0.017 0.000 0.272 64 E C -1.098 175.147 176.600 -0.591 0.000 0.982 64 E CA -0.431 55.611 56.400 -0.598 0.000 0.842 64 E CB 1.756 30.981 29.700 -0.792 0.000 1.144 64 E HN 0.604 nan 8.360 nan 0.000 0.397 65 Q N 1.974 121.546 119.800 -0.381 0.000 2.337 65 Q HA 0.226 4.576 4.340 0.017 0.000 0.260 65 Q C -1.195 174.648 176.000 -0.261 0.000 0.982 65 Q CA -0.389 55.242 55.803 -0.288 0.000 0.734 65 Q CB 1.002 29.596 28.738 -0.241 0.000 1.272 65 Q HN 0.290 nan 8.270 nan 0.000 0.461 66 E N 2.375 122.469 120.200 -0.176 0.000 2.317 66 E HA 0.275 4.635 4.350 0.017 0.000 0.270 66 E C -1.296 175.245 176.600 -0.097 0.000 0.885 66 E CA -0.707 55.617 56.400 -0.127 0.000 0.760 66 E CB 1.379 31.107 29.700 0.047 0.000 1.227 66 E HN 0.486 nan 8.360 nan 0.000 0.434 67 Y N 0.954 121.289 120.300 0.058 0.000 2.346 67 Y HA 0.239 4.799 4.550 0.017 0.000 0.330 67 Y C 0.986 176.932 175.900 0.077 0.000 1.178 67 Y CA 0.427 58.560 58.100 0.055 0.000 1.331 67 Y CB 0.790 39.271 38.460 0.036 0.000 1.253 67 Y HN 0.273 nan 8.280 nan 0.000 0.529 68 E N 0.456 120.807 120.200 0.252 0.000 2.449 68 E HA 0.544 4.904 4.350 0.017 0.000 0.278 68 E C -1.672 175.004 176.600 0.126 0.000 0.992 68 E CA -1.069 55.438 56.400 0.178 0.000 0.807 68 E CB 2.588 32.393 29.700 0.174 0.000 1.350 68 E HN 0.207 nan 8.360 nan 0.000 0.462 69 V N 1.941 121.907 119.914 0.087 0.000 2.370 69 V HA 0.185 4.315 4.120 0.017 0.000 0.283 69 V C -0.356 175.776 176.094 0.063 0.000 1.023 69 V CA -0.573 61.757 62.300 0.051 0.000 0.857 69 V CB 1.322 33.152 31.823 0.012 0.000 0.985 69 V HN 0.533 nan 8.190 nan 0.000 0.443 70 Q N 4.396 124.228 119.800 0.055 0.000 2.294 70 Q HA 0.562 4.912 4.340 0.017 0.000 0.257 70 Q C -1.293 174.726 176.000 0.032 0.000 0.955 70 Q CA 0.022 55.861 55.803 0.060 0.000 0.936 70 Q CB 1.155 29.926 28.738 0.055 0.000 1.188 70 Q HN 0.621 nan 8.270 nan 0.000 0.420 71 L N 4.008 125.263 121.223 0.053 0.000 2.331 71 L HA 0.551 4.901 4.340 0.017 0.000 0.275 71 L C -1.072 175.805 176.870 0.012 0.000 1.022 71 L CA -0.585 54.239 54.840 -0.027 0.000 0.812 71 L CB 1.458 43.477 42.059 -0.066 0.000 1.257 71 L HN 0.584 nan 8.230 nan 0.000 0.435 72 L N 2.772 123.935 121.223 -0.100 0.000 2.372 72 L HA 0.463 4.814 4.340 0.017 0.000 0.273 72 L C -1.007 175.815 176.870 -0.080 0.000 0.989 72 L CA 0.109 54.951 54.840 0.003 0.000 0.841 72 L CB 0.948 43.014 42.059 0.012 0.000 1.225 72 L HN 0.247 nan 8.230 nan 0.000 0.414 73 F N 2.434 122.408 119.950 0.040 0.000 2.391 73 F HA 0.440 4.979 4.527 0.020 0.000 0.359 73 F C 0.612 176.434 175.800 0.038 0.000 1.122 73 F CA -0.605 57.415 58.000 0.035 0.000 1.120 73 F CB 0.964 39.980 39.000 0.028 0.000 1.142 73 F HN 0.258 nan 8.300 nan 0.000 0.483 74 K N 2.824 123.332 120.400 0.180 0.000 2.253 74 K HA 0.540 4.870 4.320 0.017 0.000 0.277 74 K C -0.171 176.487 176.600 0.098 0.000 1.053 74 K CA -0.294 56.084 56.287 0.152 0.000 0.892 74 K CB 1.675 34.294 32.500 0.199 0.000 1.102 74 K HN 0.615 nan 8.250 nan 0.000 0.469 75 S N 2.038 117.780 115.700 0.071 0.000 3.121 75 S HA 0.461 4.942 4.470 0.017 0.000 0.324 75 S C -1.735 172.873 174.600 0.012 0.000 1.192 75 S CA -0.739 57.465 58.200 0.007 0.000 0.937 75 S CB 0.700 63.919 63.200 0.031 0.000 1.336 75 S HN 0.785 nan 8.310 nan 0.000 0.664 76 N N -0.945 117.774 118.700 0.032 0.000 2.571 76 N HA 0.310 5.061 4.740 0.017 0.000 0.273 76 N C 0.496 176.058 175.510 0.086 0.000 1.340 76 N CA 0.126 53.212 53.050 0.061 0.000 0.789 76 N CB 0.289 38.811 38.487 0.057 0.000 1.514 76 N HN 0.550 nan 8.380 nan 0.000 0.499 77 T N -3.442 111.150 114.554 0.063 0.000 2.833 77 T HA -0.139 4.222 4.350 0.017 0.000 0.269 77 T C 0.683 175.396 174.700 0.022 0.000 1.054 77 T CA 1.484 63.610 62.100 0.044 0.000 1.135 77 T CB -0.509 68.385 68.868 0.043 0.000 0.869 77 T HN 0.436 nan 8.240 nan 0.000 0.466 78 D N 1.299 121.710 120.400 0.018 0.000 2.221 78 D HA -0.066 4.585 4.640 0.017 0.000 0.204 78 D C 1.370 177.497 176.300 -0.288 0.000 0.982 78 D CA 1.185 55.112 54.000 -0.123 0.000 0.857 78 D CB -0.292 40.414 40.800 -0.158 0.000 0.934 78 D HN 0.670 nan 8.370 nan 0.000 0.475 79 H N -0.872 118.182 119.070 -0.027 0.000 2.594 79 H HA 0.195 4.759 4.556 0.013 0.000 0.279 79 H C 1.612 176.923 175.328 -0.028 0.000 1.042 79 H CA -0.131 55.897 56.048 -0.033 0.000 1.177 79 H CB 0.410 30.142 29.762 -0.049 0.000 1.524 79 H HN 0.071 nan 8.280 nan 0.000 0.537 80 Q N 0.936 120.772 119.800 0.059 0.000 2.030 80 Q HA -0.294 4.056 4.340 0.017 0.000 0.204 80 Q C 1.950 177.957 176.000 0.012 0.000 0.986 80 Q CA 1.936 57.757 55.803 0.029 0.000 0.843 80 Q CB 0.188 28.938 28.738 0.019 0.000 0.904 80 Q HN 0.334 nan 8.270 nan 0.000 0.420 81 Q N 0.030 119.832 119.800 0.004 0.000 2.084 81 Q HA -0.091 4.259 4.340 0.017 0.000 0.202 81 Q C 1.813 177.822 176.000 0.016 0.000 0.978 81 Q CA 1.955 57.760 55.803 0.003 0.000 0.844 81 Q CB -0.541 28.195 28.738 -0.004 0.000 0.898 81 Q HN 0.499 nan 8.270 nan 0.000 0.426 82 A N 0.114 122.947 122.820 0.022 0.000 1.902 82 A HA -0.159 4.172 4.320 0.017 0.000 0.217 82 A C 2.004 179.630 177.584 0.069 0.000 1.181 82 A CA 1.561 53.628 52.037 0.050 0.000 0.623 82 A CB -0.895 18.134 19.000 0.049 0.000 0.818 82 A HN 0.473 nan 8.150 nan 0.000 0.443 83 L N -0.757 120.487 121.223 0.035 0.000 1.994 83 L HA -0.102 4.248 4.340 0.017 0.000 0.208 83 L C 2.182 179.037 176.870 -0.024 0.000 1.071 83 L CA 1.792 56.625 54.840 -0.013 0.000 0.745 83 L CB -0.663 41.363 42.059 -0.056 0.000 0.892 83 L HN 0.260 nan 8.230 nan 0.000 0.431 84 L N -0.565 120.639 121.223 -0.031 0.000 2.046 84 L HA -0.191 4.160 4.340 0.017 0.000 0.208 84 L C 2.469 179.342 176.870 0.004 0.000 1.077 84 L CA 2.215 57.032 54.840 -0.039 0.000 0.747 84 L CB -1.436 40.604 42.059 -0.032 0.000 0.896 84 L HN 0.299 nan 8.230 nan 0.000 0.432 85 T N -2.028 112.547 114.554 0.036 0.000 2.746 85 T HA -0.250 4.110 4.350 0.017 0.000 0.267 85 T C 1.765 176.519 174.700 0.090 0.000 1.039 85 T CA 1.489 63.618 62.100 0.048 0.000 1.142 85 T CB -0.441 68.457 68.868 0.050 0.000 0.866 85 T HN 0.285 nan 8.240 nan 0.000 0.444 86 Y N 1.491 121.813 120.300 0.036 0.000 2.114 86 Y HA -0.126 4.425 4.550 0.001 0.000 0.284 86 Y C 2.096 178.098 175.900 0.170 0.000 1.143 86 Y CA 1.191 59.358 58.100 0.112 0.000 1.135 86 Y CB -0.370 38.091 38.460 0.002 0.000 0.980 86 Y HN 0.145 nan 8.280 nan 0.000 0.499 87 I N 0.054 120.757 120.570 0.223 0.000 2.163 87 I HA -0.324 3.857 4.170 0.017 0.000 0.243 87 I C 2.386 178.563 176.117 0.100 0.000 1.085 87 I CA 1.694 63.080 61.300 0.142 0.000 1.347 87 I CB -0.467 37.500 38.000 -0.054 0.000 1.044 87 I HN 0.111 nan 8.210 nan 0.000 0.408 88 K N 1.339 121.755 120.400 0.027 0.000 2.074 88 K HA -0.224 4.106 4.320 0.017 0.000 0.209 88 K C 1.963 178.540 176.600 -0.038 0.000 1.048 88 K CA 1.747 58.028 56.287 -0.011 0.000 0.926 88 K CB -0.205 32.281 32.500 -0.023 0.000 0.713 88 K HN 0.394 nan 8.250 nan 0.000 0.444 89 Q N -1.399 118.340 119.800 -0.101 0.000 2.425 89 Q HA 0.004 4.355 4.340 0.017 0.000 0.204 89 Q C 0.017 175.659 176.000 -0.597 0.000 0.933 89 Q CA 0.587 56.206 55.803 -0.306 0.000 0.939 89 Q CB 0.320 28.840 28.738 -0.363 0.000 1.044 89 Q HN 0.475 nan 8.270 nan 0.000 0.513 90 H N -0.729 118.238 119.070 -0.171 0.000 2.676 90 H HA 0.238 4.800 4.556 0.011 0.000 0.238 90 H C -1.007 174.320 175.328 -0.001 0.000 1.276 90 H CA -0.251 55.717 56.048 -0.134 0.000 0.983 90 H CB 0.289 29.893 29.762 -0.264 0.000 2.000 90 H HN 0.064 nan 8.280 nan 0.000 0.584 91 H N 0.848 119.910 119.070 -0.014 0.000 2.622 91 H HA 0.177 4.743 4.556 0.015 0.000 0.363 91 H C -1.755 173.539 175.328 -0.058 0.000 1.151 91 H CA -2.271 53.761 56.048 -0.027 0.000 1.184 91 H CB 2.630 32.380 29.762 -0.020 0.000 1.643 91 H HN 0.126 nan 8.280 nan 0.000 0.531 92 P HA -0.103 nan 4.420 nan 0.000 0.220 92 P C -0.112 177.289 177.300 0.168 0.000 1.148 92 P CA 1.032 64.086 63.100 -0.076 0.000 0.803 92 P CB 0.206 31.744 31.700 -0.270 0.000 0.782 93 Y N 0.036 120.555 120.300 0.365 0.000 2.307 93 Y HA 0.177 4.737 4.550 0.017 0.000 0.324 93 Y C 2.079 178.011 175.900 0.053 0.000 1.238 93 Y CA -0.961 57.220 58.100 0.135 0.000 1.280 93 Y CB 0.135 38.606 38.460 0.018 0.000 1.248 93 Y HN -0.158 nan 8.280 nan 0.000 0.508 94 Q N 0.743 120.650 119.800 0.179 0.000 2.083 94 Q HA -0.005 4.346 4.340 0.017 0.000 0.198 94 Q C 0.001 176.039 176.000 0.063 0.000 0.969 94 Q CA 1.235 57.098 55.803 0.101 0.000 0.838 94 Q CB -0.144 28.654 28.738 0.101 0.000 0.900 94 Q HN 0.656 nan 8.270 nan 0.000 0.436 95 T N 3.480 118.061 114.554 0.044 0.000 3.331 95 T HA 0.304 4.665 4.350 0.017 0.000 0.381 95 T C -2.464 172.195 174.700 -0.067 0.000 1.656 95 T CA -1.180 60.925 62.100 0.007 0.000 1.453 95 T CB 1.494 70.410 68.868 0.079 0.000 1.066 95 T HN 0.065 nan 8.240 nan 0.000 0.655 96 P HA 0.214 nan 4.420 nan 0.000 0.277 96 P C -0.108 177.104 177.300 -0.147 0.000 1.240 96 P CA -0.512 62.432 63.100 -0.261 0.000 0.798 96 P CB 1.042 32.230 31.700 -0.853 0.000 0.979 97 E N 2.066 122.214 120.200 -0.087 0.000 2.415 97 E HA 0.128 4.488 4.350 0.017 0.000 0.260 97 E C -1.033 175.552 176.600 -0.026 0.000 1.016 97 E CA 0.010 56.389 56.400 -0.036 0.000 0.924 97 E CB -0.127 29.576 29.700 0.004 0.000 0.961 97 E HN 0.381 nan 8.360 nan 0.000 0.459 98 L N 6.695 127.906 121.223 -0.020 0.000 2.529 98 L HA 0.340 4.690 4.340 0.017 0.000 0.260 98 L C -1.103 175.766 176.870 -0.001 0.000 0.997 98 L CA -0.346 54.483 54.840 -0.018 0.000 0.885 98 L CB 0.861 42.892 42.059 -0.047 0.000 1.185 98 L HN 0.519 nan 8.230 nan 0.000 0.442 99 L N 3.606 124.840 121.223 0.018 0.000 2.349 99 L HA 0.553 4.904 4.340 0.017 0.000 0.278 99 L C -0.372 176.512 176.870 0.024 0.000 0.996 99 L CA -0.886 53.966 54.840 0.021 0.000 0.825 99 L CB 2.401 44.476 42.059 0.028 0.000 1.243 99 L HN 0.134 nan 8.230 nan 0.000 0.412 100 V N 5.035 124.956 119.914 0.012 0.000 2.368 100 V HA 0.297 4.427 4.120 0.017 0.000 0.266 100 V C 0.306 176.395 176.094 -0.008 0.000 1.045 100 V CA -0.318 61.986 62.300 0.007 0.000 0.899 100 V CB 1.113 32.937 31.823 0.001 0.000 1.006 100 V HN 0.506 nan 8.190 nan 0.000 0.470 101 L N 8.384 129.600 121.223 -0.011 0.000 2.292 101 L HA 0.476 4.827 4.340 0.017 0.000 0.284 101 L C -2.026 174.782 176.870 -0.104 0.000 1.065 101 L CA -1.682 53.132 54.840 -0.044 0.000 0.806 101 L CB 1.611 43.658 42.059 -0.020 0.000 1.175 101 L HN 0.407 nan 8.230 nan 0.000 0.431 102 P HA 0.191 nan 4.420 nan 0.000 0.276 102 P C -0.923 176.153 177.300 -0.373 0.000 1.244 102 P CA -0.361 62.480 63.100 -0.432 0.000 0.801 102 P CB 1.718 32.863 31.700 -0.925 0.000 1.006 103 V N 3.799 123.523 119.914 -0.316 0.000 2.409 103 V HA 0.269 4.399 4.120 0.017 0.000 0.291 103 V C 1.804 177.873 176.094 -0.041 0.000 1.020 103 V CA -0.492 61.735 62.300 -0.122 0.000 0.848 103 V CB 1.266 33.084 31.823 -0.008 0.000 0.990 103 V HN 0.603 nan 8.190 nan 0.000 0.430 104 R N 2.168 122.715 120.500 0.077 0.000 2.161 104 R HA 0.229 4.579 4.340 0.017 0.000 0.213 104 R C 0.082 176.491 176.300 0.181 0.000 1.055 104 R CA 0.542 56.815 56.100 0.288 0.000 0.996 104 R CB 0.356 30.846 30.300 0.316 0.000 0.901 104 R HN 0.614 nan 8.270 nan 0.000 0.456 105 D N -1.652 118.818 120.400 0.118 0.000 2.671 105 D HA 0.545 5.196 4.640 0.017 0.000 0.273 105 D C -1.459 174.896 176.300 0.092 0.000 1.264 105 D CA -0.001 54.058 54.000 0.098 0.000 0.788 105 D CB 1.960 42.809 40.800 0.081 0.000 1.324 105 D HN 0.173 nan 8.370 nan 0.000 0.424 106 G N 0.181 109.038 108.800 0.096 0.000 2.576 106 G HA2 0.423 4.393 3.960 0.017 0.000 0.290 106 G HA3 0.423 4.393 3.960 0.017 0.000 0.290 106 G C -1.569 173.399 174.900 0.113 0.000 1.442 106 G CA -0.749 44.419 45.100 0.113 0.000 0.792 106 G HN 0.516 nan 8.290 nan 0.000 0.491 107 D N -0.083 120.391 120.400 0.124 0.000 2.458 107 D HA 0.122 4.772 4.640 0.017 0.000 0.243 107 D C 1.601 177.991 176.300 0.149 0.000 1.146 107 D CA 0.006 54.076 54.000 0.117 0.000 0.877 107 D CB 1.189 42.053 40.800 0.107 0.000 1.176 107 D HN 0.482 nan 8.370 nan 0.000 0.461 108 K N 3.075 123.538 120.400 0.104 0.000 2.044 108 K HA -0.237 4.093 4.320 0.017 0.000 0.210 108 K C 0.775 177.439 176.600 0.106 0.000 1.049 108 K CA 1.660 58.003 56.287 0.092 0.000 0.927 108 K CB 0.053 32.592 32.500 0.065 0.000 0.713 108 K HN 0.517 nan 8.250 nan 0.000 0.443 109 D N -0.315 120.153 120.400 0.113 0.000 2.117 109 D HA -0.179 4.471 4.640 0.017 0.000 0.197 109 D C 1.762 178.168 176.300 0.177 0.000 0.987 109 D CA 1.070 55.142 54.000 0.119 0.000 0.829 109 D CB -0.403 40.454 40.800 0.094 0.000 0.961 109 D HN 0.318 nan 8.370 nan 0.000 0.460 110 Y N 1.386 121.743 120.300 0.095 0.000 2.181 110 Y HA -0.114 4.448 4.550 0.019 0.000 0.288 110 Y C 2.198 178.232 175.900 0.223 0.000 1.146 110 Y CA 1.221 59.413 58.100 0.153 0.000 1.164 110 Y CB -0.383 38.134 38.460 0.095 0.000 0.982 110 Y HN -0.099 nan 8.280 nan 0.000 0.515 111 L N -0.984 120.309 121.223 0.116 0.000 2.131 111 L HA -0.222 4.129 4.340 0.017 0.000 0.210 111 L C 2.441 179.292 176.870 -0.032 0.000 1.092 111 L CA 1.416 56.263 54.840 0.012 0.000 0.759 111 L CB -0.663 41.446 42.059 0.083 0.000 0.903 111 L HN 0.131 nan 8.230 nan 0.000 0.435 112 S N -0.963 114.752 115.700 0.027 0.000 2.383 112 S HA -0.213 4.267 4.470 0.017 0.000 0.227 112 S C 1.518 176.121 174.600 0.005 0.000 1.026 112 S CA 1.255 59.466 58.200 0.019 0.000 0.981 112 S CB -0.372 62.859 63.200 0.052 0.000 0.818 112 S HN 0.603 nan 8.310 nan 0.000 0.472 113 W N 2.362 123.570 121.300 -0.152 0.000 2.381 113 W HA 0.040 4.714 4.660 0.024 0.000 0.301 113 W C 1.841 178.218 176.519 -0.236 0.000 1.205 113 W CA 0.729 57.971 57.345 -0.172 0.000 1.285 113 W CB -0.499 28.860 29.460 -0.167 0.000 1.133 113 W HN 0.253 nan 8.180 nan 0.000 0.521 114 L N 1.353 122.317 121.223 -0.432 0.000 2.017 114 L HA -0.271 4.079 4.340 0.017 0.000 0.208 114 L C 2.162 178.735 176.870 -0.495 0.000 1.073 114 L CA 2.219 56.664 54.840 -0.657 0.000 0.745 114 L CB -0.904 40.881 42.059 -0.457 0.000 0.894 114 L HN -0.048 nan 8.230 nan 0.000 0.432 115 N N 0.657 119.182 118.700 -0.291 0.000 2.084 115 N HA -0.174 4.576 4.740 0.017 0.000 0.190 115 N C 1.825 177.196 175.510 -0.232 0.000 1.030 115 N CA 1.668 54.598 53.050 -0.200 0.000 0.849 115 N CB -0.535 37.895 38.487 -0.094 0.000 1.012 115 N HN 0.532 nan 8.380 nan 0.000 0.423 116 A N 0.335 123.008 122.820 -0.246 0.000 2.070 116 A HA -0.031 4.300 4.320 0.017 0.000 0.220 116 A C 2.320 179.723 177.584 -0.302 0.000 1.159 116 A CA 1.307 53.215 52.037 -0.216 0.000 0.656 116 A CB -0.420 18.488 19.000 -0.153 0.000 0.800 116 A HN 0.246 nan 8.150 nan 0.000 0.453 117 S N -0.546 114.856 115.700 -0.497 0.000 2.481 117 S HA 0.165 4.645 4.470 0.017 0.000 0.231 117 S C 0.671 175.033 174.600 -0.396 0.000 0.996 117 S CA 0.146 58.033 58.200 -0.523 0.000 0.942 117 S CB -0.322 62.361 63.200 -0.861 0.000 0.768 117 S HN 0.475 nan 8.310 nan 0.000 0.520 118 L N 1.432 122.411 121.223 -0.407 0.000 2.421 118 L HA 0.371 4.721 4.340 0.017 0.000 0.263 118 L C 0.497 177.185 176.870 -0.303 0.000 1.122 118 L CA -0.912 53.626 54.840 -0.504 0.000 0.804 118 L CB 0.249 41.768 42.059 -0.901 0.000 1.150 118 L HN 0.129 nan 8.230 nan 0.000 0.457 119 L N 0.000 121.081 121.223 -0.237 0.000 2.949 119 L HA 0.000 4.350 4.340 0.017 0.000 0.249 119 L CA 0.000 54.853 54.840 0.021 0.000 0.813 119 L CB 0.000 42.115 42.059 0.094 0.000 0.961 119 L HN 0.000 nan 8.230 nan 0.000 0.502