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 3ft1_1_C DATA FIRST_RESID 1 DATA SEQUENCE AVQVTFTVQK GSDPKKLVLD IKYTRPGDSL AEVELRQHGS EEWEPLTKKG DATA SEQUENCE NVWEVKSSKP LVGPFNFRFM SKGGMRNVFD EVIPTAFSIG KTYKPEEQE 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.524 177.584 -0.100 0.000 1.274 1 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 1 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 2 V N 1.693 121.543 119.914 -0.107 0.000 2.383 2 V HA 0.460 4.580 4.120 -0.000 0.000 0.275 2 V C -0.101 175.883 176.094 -0.182 0.000 1.036 2 V CA 0.016 62.189 62.300 -0.212 0.000 0.889 2 V CB 0.973 32.704 31.823 -0.152 0.000 0.985 2 V HN 0.765 nan 8.190 nan 0.000 0.459 3 Q N 3.738 123.361 119.800 -0.295 0.000 2.331 3 Q HA 0.743 5.083 4.340 -0.000 0.000 0.267 3 Q C -1.307 174.479 176.000 -0.357 0.000 1.006 3 Q CA -0.523 55.134 55.803 -0.243 0.000 0.818 3 Q CB 2.792 31.425 28.738 -0.175 0.000 1.276 3 Q HN 0.568 nan 8.270 nan 0.000 0.450 4 V N 1.461 121.136 119.914 -0.398 0.000 2.841 4 V HA 0.634 4.754 4.120 -0.000 0.000 0.310 4 V C -0.363 175.477 176.094 -0.425 0.000 1.090 4 V CA -0.707 61.277 62.300 -0.527 0.000 0.930 4 V CB 2.349 33.606 31.823 -0.943 0.000 1.014 4 V HN 0.945 nan 8.190 nan 0.000 0.425 5 T N 0.339 114.655 114.554 -0.398 0.000 2.893 5 T HA 0.812 5.162 4.350 -0.000 0.000 0.291 5 T C -1.163 173.319 174.700 -0.364 0.000 1.028 5 T CA -0.511 61.443 62.100 -0.244 0.000 0.995 5 T CB 1.636 70.438 68.868 -0.111 0.000 1.051 5 T HN 0.215 nan 8.240 nan 0.000 0.470 6 F N 0.933 120.850 119.950 -0.055 0.000 2.477 6 F HA 0.529 5.056 4.527 -0.000 0.000 0.335 6 F C 0.471 176.302 175.800 0.052 0.000 1.130 6 F CA -0.784 57.193 58.000 -0.039 0.000 0.948 6 F CB 2.433 41.371 39.000 -0.102 0.000 1.154 6 F HN 0.566 nan 8.300 nan 0.000 0.439 7 T N 3.291 117.954 114.554 0.180 0.000 2.770 7 T HA 0.379 4.729 4.350 -0.000 0.000 0.283 7 T C -0.250 174.539 174.700 0.149 0.000 0.988 7 T CA -0.598 61.591 62.100 0.148 0.000 0.957 7 T CB 1.380 70.292 68.868 0.074 0.000 0.930 7 T HN 0.204 nan 8.240 nan 0.000 0.443 8 V N 5.325 125.350 119.914 0.186 0.000 2.470 8 V HA 0.142 4.262 4.120 -0.000 0.000 0.276 8 V C 0.392 176.555 176.094 0.114 0.000 1.040 8 V CA -0.310 62.066 62.300 0.126 0.000 1.008 8 V CB 0.591 32.525 31.823 0.186 0.000 0.990 8 V HN 0.737 nan 8.190 nan 0.000 0.477 9 Q N 3.343 123.191 119.800 0.080 0.000 2.214 9 Q HA 0.348 4.688 4.340 -0.000 0.000 0.251 9 Q C -0.015 176.037 176.000 0.086 0.000 0.936 9 Q CA -0.724 55.124 55.803 0.075 0.000 0.894 9 Q CB 1.473 30.245 28.738 0.056 0.000 1.252 9 Q HN 0.632 nan 8.270 nan 0.000 0.448 10 K N -0.252 120.195 120.400 0.077 0.000 2.485 10 K HA 0.129 4.449 4.320 -0.000 0.000 0.277 10 K C 0.688 177.328 176.600 0.068 0.000 0.990 10 K CA 1.289 57.622 56.287 0.077 0.000 0.994 10 K CB -0.040 32.495 32.500 0.059 0.000 0.906 10 K HN 0.827 nan 8.250 nan 0.000 0.488 11 G N 1.757 110.603 108.800 0.076 0.000 2.352 11 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.204 11 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.204 11 G C -0.215 174.737 174.900 0.086 0.000 1.004 11 G CA -0.019 45.120 45.100 0.065 0.000 0.648 11 G HN 0.621 nan 8.290 nan 0.000 0.491 12 S N 1.976 117.746 115.700 0.117 0.000 2.572 12 S HA 0.537 5.007 4.470 -0.000 0.000 0.279 12 S C 0.091 174.837 174.600 0.245 0.000 1.341 12 S CA 0.772 59.076 58.200 0.173 0.000 1.043 12 S CB 1.330 64.645 63.200 0.191 0.000 0.887 12 S HN 0.933 nan 8.310 nan 0.000 0.516 13 D N 0.955 121.519 120.400 0.272 0.000 2.759 13 D HA 0.367 5.007 4.640 -0.000 0.000 0.321 13 D C -2.757 173.700 176.300 0.261 0.000 1.267 13 D CA -1.345 52.785 54.000 0.217 0.000 0.933 13 D CB -0.183 40.683 40.800 0.111 0.000 1.431 13 D HN 0.082 nan 8.370 nan 0.000 0.504 14 P HA -0.090 nan 4.420 nan 0.000 0.220 14 P C 0.479 177.877 177.300 0.163 0.000 1.144 14 P CA 1.481 64.655 63.100 0.123 0.000 0.800 14 P CB 0.143 31.868 31.700 0.041 0.000 0.772 15 K N -1.590 118.885 120.400 0.124 0.000 2.358 15 K HA 0.149 4.469 4.320 -0.000 0.000 0.200 15 K C 0.537 177.179 176.600 0.071 0.000 1.030 15 K CA 0.020 56.360 56.287 0.089 0.000 1.097 15 K CB 0.652 33.188 32.500 0.061 0.000 0.862 15 K HN 0.024 nan 8.250 nan 0.000 0.534 16 K N 1.410 121.867 120.400 0.095 0.000 2.565 16 K HA 0.292 4.612 4.320 -0.000 0.000 0.251 16 K C -1.647 174.968 176.600 0.025 0.000 0.956 16 K CA -0.429 55.887 56.287 0.049 0.000 0.809 16 K CB 1.290 33.822 32.500 0.054 0.000 1.267 16 K HN -0.068 nan 8.250 nan 0.000 0.438 17 L N 4.467 125.644 121.223 -0.077 0.000 2.287 17 L HA 0.465 4.805 4.340 -0.000 0.000 0.287 17 L C -0.718 176.115 176.870 -0.063 0.000 1.022 17 L CA -1.121 53.612 54.840 -0.178 0.000 0.814 17 L CB 1.802 43.673 42.059 -0.313 0.000 1.217 17 L HN 0.324 nan 8.230 nan 0.000 0.420 18 V N 5.845 125.735 119.914 -0.040 0.000 2.334 18 V HA 0.431 4.551 4.120 -0.000 0.000 0.281 18 V C -0.055 176.056 176.094 0.028 0.000 1.016 18 V CA -0.363 61.948 62.300 0.018 0.000 0.832 18 V CB 1.529 33.370 31.823 0.031 0.000 0.999 18 V HN 0.519 nan 8.190 nan 0.000 0.439 19 L N 3.701 124.971 121.223 0.079 0.000 2.362 19 L HA 0.570 4.910 4.340 -0.000 0.000 0.275 19 L C -0.491 176.467 176.870 0.146 0.000 0.998 19 L CA -0.613 54.289 54.840 0.103 0.000 0.820 19 L CB 2.178 44.304 42.059 0.112 0.000 1.270 19 L HN 0.489 nan 8.230 nan 0.000 0.415 20 D N 4.423 124.890 120.400 0.112 0.000 2.365 20 D HA 0.343 4.983 4.640 -0.000 0.000 0.237 20 D C -0.537 175.803 176.300 0.068 0.000 1.190 20 D CA 0.021 54.083 54.000 0.104 0.000 0.867 20 D CB 0.607 41.446 40.800 0.065 0.000 1.050 20 D HN 0.269 nan 8.370 nan 0.000 0.491 21 I N 4.169 124.794 120.570 0.091 0.000 2.354 21 I HA 0.210 4.380 4.170 -0.000 0.000 0.292 21 I C 0.292 176.395 176.117 -0.023 0.000 0.989 21 I CA -0.899 60.340 61.300 -0.102 0.000 1.188 21 I CB 1.222 39.062 38.000 -0.266 0.000 1.342 21 I HN -0.036 nan 8.210 nan 0.000 0.457 22 K N 6.856 127.194 120.400 -0.104 0.000 2.293 22 K HA 0.350 4.670 4.320 -0.000 0.000 0.267 22 K C -1.232 175.345 176.600 -0.038 0.000 1.010 22 K CA -0.616 55.651 56.287 -0.033 0.000 0.875 22 K CB 1.750 34.215 32.500 -0.058 0.000 1.106 22 K HN 0.460 nan 8.250 nan 0.000 0.450 23 Y N 1.013 121.266 120.300 -0.079 0.000 2.350 23 Y HA 0.326 4.876 4.550 -0.000 0.000 0.338 23 Y C -0.870 175.006 175.900 -0.040 0.000 0.961 23 Y CA -0.394 57.661 58.100 -0.075 0.000 1.100 23 Y CB 1.729 40.202 38.460 0.022 0.000 1.179 23 Y HN 0.444 nan 8.280 nan 0.000 0.454 24 T N 7.426 121.738 114.554 -0.403 0.000 2.840 24 T HA 0.463 4.813 4.350 -0.000 0.000 0.287 24 T C -1.115 173.332 174.700 -0.423 0.000 0.991 24 T CA -0.767 61.176 62.100 -0.262 0.000 0.964 24 T CB 0.967 69.741 68.868 -0.158 0.000 0.954 24 T HN 0.655 nan 8.240 nan 0.000 0.438 25 R N 3.510 123.875 120.500 -0.226 0.000 2.510 25 R HA 0.419 4.759 4.340 -0.000 0.000 0.294 25 R C -3.116 173.179 176.300 -0.009 0.000 1.056 25 R CA -1.979 54.042 56.100 -0.131 0.000 0.918 25 R CB 1.365 31.639 30.300 -0.043 0.000 1.187 25 R HN 0.304 nan 8.270 nan 0.000 0.437 26 P HA 0.061 nan 4.420 nan 0.000 0.262 26 P C 0.346 177.660 177.300 0.022 0.000 1.182 26 P CA 1.121 64.222 63.100 0.001 0.000 0.761 26 P CB 0.867 32.562 31.700 -0.009 0.000 0.795 27 G N 1.206 110.024 108.800 0.030 0.000 2.155 27 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.257 27 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.257 27 G C 0.046 174.976 174.900 0.052 0.000 0.983 27 G CA 0.271 45.391 45.100 0.034 0.000 0.676 27 G HN 0.626 nan 8.290 nan 0.000 0.528 28 D N -0.718 119.730 120.400 0.079 0.000 2.592 28 D HA 0.771 5.411 4.640 -0.000 0.000 0.263 28 D C 0.041 176.438 176.300 0.162 0.000 1.132 28 D CA 0.454 54.522 54.000 0.113 0.000 0.996 28 D CB 1.813 42.697 40.800 0.139 0.000 1.442 28 D HN 0.701 nan 8.370 nan 0.000 0.486 29 S N -0.044 115.749 115.700 0.155 0.000 2.638 29 S HA 0.561 5.031 4.470 -0.000 0.000 0.274 29 S C -1.352 173.219 174.600 -0.048 0.000 1.157 29 S CA -0.876 57.406 58.200 0.136 0.000 0.826 29 S CB 1.254 64.504 63.200 0.083 0.000 1.139 29 S HN 0.355 nan 8.310 nan 0.000 0.474 30 L N 1.830 122.920 121.223 -0.222 0.000 2.360 30 L HA 0.724 5.064 4.340 -0.000 0.000 0.276 30 L C 0.857 177.644 176.870 -0.137 0.000 1.121 30 L CA 0.566 55.113 54.840 -0.489 0.000 0.845 30 L CB 0.604 42.354 42.059 -0.515 0.000 1.143 30 L HN 1.025 nan 8.230 nan 0.000 0.452 31 A N 4.655 127.392 122.820 -0.139 0.000 1.944 31 A HA 0.256 4.576 4.320 -0.000 0.000 0.207 31 A C 0.354 177.964 177.584 0.044 0.000 1.265 31 A CA 0.669 52.698 52.037 -0.014 0.000 0.712 31 A CB -0.062 18.922 19.000 -0.026 0.000 0.915 31 A HN 0.776 nan 8.150 nan 0.000 0.470 32 E N -1.216 118.921 120.200 -0.106 0.000 2.390 32 E HA 0.613 4.963 4.350 -0.000 0.000 0.277 32 E C -1.859 174.462 176.600 -0.465 0.000 0.939 32 E CA -0.865 55.455 56.400 -0.133 0.000 0.769 32 E CB 1.981 31.656 29.700 -0.042 0.000 1.251 32 E HN -0.012 nan 8.360 nan 0.000 0.450 33 V N 1.275 120.842 119.914 -0.580 0.000 2.709 33 V HA 0.454 4.574 4.120 -0.000 0.000 0.308 33 V C -0.826 175.125 176.094 -0.238 0.000 1.062 33 V CA -0.708 61.165 62.300 -0.712 0.000 0.901 33 V CB 1.741 32.816 31.823 -1.247 0.000 1.003 33 V HN 0.752 nan 8.190 nan 0.000 0.425 34 E N 2.671 122.819 120.200 -0.087 0.000 2.288 34 E HA 0.653 5.003 4.350 -0.000 0.000 0.268 34 E C -1.428 175.373 176.600 0.334 0.000 0.885 34 E CA -0.883 55.601 56.400 0.139 0.000 0.767 34 E CB 3.005 32.797 29.700 0.152 0.000 1.220 34 E HN 0.526 nan 8.360 nan 0.000 0.427 35 L N 1.766 123.145 121.223 0.260 0.000 2.317 35 L HA 0.504 4.844 4.340 -0.000 0.000 0.281 35 L C -0.878 176.001 176.870 0.014 0.000 1.024 35 L CA -0.262 54.587 54.840 0.015 0.000 0.810 35 L CB 1.152 43.126 42.059 -0.142 0.000 1.240 35 L HN 0.472 nan 8.230 nan 0.000 0.427 36 R N 3.922 124.262 120.500 -0.265 0.000 2.360 36 R HA 0.408 4.748 4.340 -0.000 0.000 0.318 36 R C -0.825 175.290 176.300 -0.308 0.000 0.950 36 R CA -0.503 55.247 56.100 -0.583 0.000 0.837 36 R CB 0.956 30.384 30.300 -1.453 0.000 1.165 36 R HN 0.782 nan 8.270 nan 0.000 0.458 37 Q N 1.850 121.549 119.800 -0.168 0.000 2.417 37 Q HA 0.002 4.342 4.340 -0.000 0.000 0.241 37 Q C -0.418 175.533 176.000 -0.081 0.000 1.008 37 Q CA -0.204 55.598 55.803 -0.002 0.000 0.901 37 Q CB 0.717 29.487 28.738 0.053 0.000 1.259 37 Q HN 0.533 nan 8.270 nan 0.000 0.489 38 H N -0.321 118.663 119.070 -0.145 0.000 2.928 38 H HA 0.162 4.718 4.556 0.000 0.000 0.338 38 H C 1.045 176.297 175.328 -0.125 0.000 1.047 38 H CA 1.689 57.641 56.048 -0.160 0.000 1.435 38 H CB 0.263 29.912 29.762 -0.189 0.000 1.428 38 H HN 0.819 nan 8.280 nan 0.000 0.590 39 G N 3.188 111.618 108.800 -0.617 0.000 2.155 39 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 39 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 39 G C 0.250 175.012 174.900 -0.230 0.000 0.983 39 G CA 0.604 45.463 45.100 -0.403 0.000 0.676 39 G HN 0.873 nan 8.290 nan 0.000 0.528 40 S N -1.244 114.317 115.700 -0.232 0.000 2.607 40 S HA 0.704 5.174 4.470 -0.000 0.000 0.303 40 S C 0.963 175.407 174.600 -0.259 0.000 1.086 40 S CA 0.240 58.321 58.200 -0.199 0.000 0.995 40 S CB 1.809 64.908 63.200 -0.169 0.000 1.084 40 S HN 0.276 nan 8.310 nan 0.000 0.507 41 E N 0.891 120.957 120.200 -0.223 0.000 2.290 41 E HA 0.110 4.460 4.350 -0.000 0.000 0.197 41 E C 0.112 176.515 176.600 -0.328 0.000 0.948 41 E CA -0.075 56.176 56.400 -0.249 0.000 0.895 41 E CB 0.187 29.803 29.700 -0.139 0.000 0.865 41 E HN 0.757 nan 8.360 nan 0.000 0.486 42 E N 0.751 120.810 120.200 -0.235 0.000 2.344 42 E HA -0.034 4.316 4.350 -0.000 0.000 0.270 42 E C -1.147 175.306 176.600 -0.245 0.000 1.021 42 E CA -0.276 56.030 56.400 -0.157 0.000 0.887 42 E CB 0.477 30.137 29.700 -0.066 0.000 0.997 42 E HN 0.017 nan 8.360 nan 0.000 0.429 43 W N 3.584 124.877 121.300 -0.012 0.000 2.322 43 W HA 0.196 4.856 4.660 -0.000 0.000 0.307 43 W C -0.017 176.496 176.519 -0.010 0.000 1.220 43 W CA -0.479 56.858 57.345 -0.014 0.000 1.210 43 W CB 0.788 30.246 29.460 -0.004 0.000 1.223 43 W HN 0.390 nan 8.180 nan 0.000 0.511 44 E N 5.723 126.046 120.200 0.204 0.000 2.133 44 E HA 0.231 4.581 4.350 -0.000 0.000 0.274 44 E C -2.186 174.498 176.600 0.140 0.000 0.930 44 E CA -2.125 54.349 56.400 0.123 0.000 0.770 44 E CB 1.164 30.895 29.700 0.053 0.000 1.104 44 E HN 0.008 nan 8.360 nan 0.000 0.403 45 P HA 0.052 nan 4.420 nan 0.000 0.271 45 P C -0.713 176.663 177.300 0.126 0.000 1.216 45 P CA -0.366 62.801 63.100 0.111 0.000 0.771 45 P CB 0.671 32.427 31.700 0.094 0.000 0.864 46 L N 2.883 124.203 121.223 0.161 0.000 2.399 46 L HA 0.362 4.702 4.340 -0.000 0.000 0.266 46 L C 1.072 178.141 176.870 0.331 0.000 1.114 46 L CA 0.638 55.624 54.840 0.242 0.000 0.804 46 L CB 0.353 42.587 42.059 0.292 0.000 1.146 46 L HN 0.311 nan 8.230 nan 0.000 0.451 47 T N 2.124 116.816 114.554 0.231 0.000 2.771 47 T HA 0.256 4.606 4.350 -0.000 0.000 0.281 47 T C -0.126 174.504 174.700 -0.116 0.000 0.982 47 T CA -0.671 61.478 62.100 0.081 0.000 0.978 47 T CB 0.821 69.697 68.868 0.013 0.000 0.930 47 T HN 0.363 nan 8.240 nan 0.000 0.447 48 K N 3.294 123.378 120.400 -0.526 0.000 2.349 48 K HA 0.179 4.499 4.320 -0.000 0.000 0.288 48 K C -0.428 175.873 176.600 -0.498 0.000 1.058 48 K CA -0.101 55.574 56.287 -1.022 0.000 0.953 48 K CB 0.258 31.849 32.500 -1.516 0.000 0.997 48 K HN 0.446 nan 8.250 nan 0.000 0.477 49 K N 3.778 123.945 120.400 -0.388 0.000 2.579 49 K HA 0.216 4.536 4.320 -0.000 0.000 0.225 49 K C 0.126 176.609 176.600 -0.196 0.000 0.992 49 K CA -0.260 55.894 56.287 -0.221 0.000 1.018 49 K CB 1.469 33.891 32.500 -0.131 0.000 1.249 49 K HN 0.998 nan 8.250 nan 0.000 0.489 50 G N 3.228 111.914 108.800 -0.191 0.000 2.536 50 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.280 50 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.280 50 G C 0.547 175.352 174.900 -0.157 0.000 1.152 50 G CA 0.437 45.453 45.100 -0.141 0.000 0.970 50 G HN 0.674 nan 8.290 nan 0.000 0.549 51 N N 0.443 119.083 118.700 -0.100 0.000 2.515 51 N HA 0.314 5.054 4.740 -0.000 0.000 0.185 51 N C 0.643 176.117 175.510 -0.060 0.000 1.109 51 N CA 0.842 53.852 53.050 -0.067 0.000 0.903 51 N CB 0.446 38.918 38.487 -0.025 0.000 0.969 51 N HN 0.902 nan 8.380 nan 0.000 0.450 52 V N -3.356 116.492 119.914 -0.110 0.000 3.074 52 V HA 0.644 4.764 4.120 -0.000 0.000 0.314 52 V C -1.535 174.469 176.094 -0.150 0.000 1.117 52 V CA -1.283 60.998 62.300 -0.033 0.000 1.014 52 V CB 1.263 33.095 31.823 0.015 0.000 1.057 52 V HN -0.003 nan 8.190 nan 0.000 0.438 53 W N 0.174 121.454 121.300 -0.034 0.000 2.573 53 W HA 0.763 5.422 4.660 -0.000 0.000 0.326 53 W C -0.004 176.500 176.519 -0.025 0.000 1.049 53 W CA -0.105 57.217 57.345 -0.037 0.000 1.220 53 W CB 1.555 30.982 29.460 -0.055 0.000 1.373 53 W HN 0.648 nan 8.180 nan 0.000 0.507 54 E N 1.496 121.805 120.200 0.182 0.000 2.238 54 E HA 0.619 4.969 4.350 -0.000 0.000 0.267 54 E C -1.566 175.097 176.600 0.105 0.000 0.887 54 E CA -1.194 55.269 56.400 0.104 0.000 0.769 54 E CB 3.087 32.812 29.700 0.042 0.000 1.187 54 E HN 0.201 nan 8.360 nan 0.000 0.416 55 V N 2.876 122.826 119.914 0.061 0.000 2.808 55 V HA 0.523 4.643 4.120 -0.000 0.000 0.308 55 V C -1.560 174.537 176.094 0.006 0.000 1.099 55 V CA -0.461 61.862 62.300 0.039 0.000 0.920 55 V CB 1.634 33.480 31.823 0.038 0.000 1.014 55 V HN 0.726 nan 8.190 nan 0.000 0.425 56 K N 3.573 123.982 120.400 0.013 0.000 2.433 56 K HA 0.899 5.219 4.320 -0.000 0.000 0.252 56 K C -1.025 175.584 176.600 0.015 0.000 1.015 56 K CA -0.733 55.562 56.287 0.013 0.000 0.860 56 K CB 2.281 34.794 32.500 0.021 0.000 1.359 56 K HN 0.594 nan 8.250 nan 0.000 0.452 57 S N -0.738 114.975 115.700 0.021 0.000 2.607 57 S HA 0.256 4.726 4.470 -0.000 0.000 0.273 57 S C 0.169 174.784 174.600 0.026 0.000 1.148 57 S CA -0.364 57.850 58.200 0.023 0.000 0.833 57 S CB 1.587 64.803 63.200 0.027 0.000 1.130 57 S HN 0.725 nan 8.310 nan 0.000 0.470 58 S N 1.420 117.133 115.700 0.022 0.000 2.501 58 S HA 0.294 4.764 4.470 -0.000 0.000 0.220 58 S C 0.267 174.882 174.600 0.024 0.000 0.997 58 S CA 0.085 58.297 58.200 0.021 0.000 0.919 58 S CB -0.323 62.887 63.200 0.016 0.000 0.778 58 S HN 0.597 nan 8.310 nan 0.000 0.523 59 K N 1.354 121.771 120.400 0.028 0.000 2.281 59 K HA 0.570 4.890 4.320 -0.000 0.000 0.242 59 K C -3.225 173.403 176.600 0.048 0.000 0.971 59 K CA -2.697 53.609 56.287 0.032 0.000 0.834 59 K CB 0.693 33.209 32.500 0.028 0.000 1.181 59 K HN -0.118 nan 8.250 nan 0.000 0.435 60 P HA -0.023 nan 4.420 nan 0.000 0.266 60 P C -0.741 176.626 177.300 0.112 0.000 1.195 60 P CA 0.124 63.272 63.100 0.079 0.000 0.768 60 P CB 0.368 32.105 31.700 0.062 0.000 0.838 61 L N 2.587 123.915 121.223 0.174 0.000 2.426 61 L HA 0.175 4.515 4.340 -0.000 0.000 0.271 61 L C 0.171 177.258 176.870 0.363 0.000 1.169 61 L CA -0.345 54.655 54.840 0.266 0.000 0.836 61 L CB 0.409 42.605 42.059 0.228 0.000 1.112 61 L HN 0.098 nan 8.230 nan 0.000 0.465 62 V N 2.764 122.863 119.914 0.308 0.000 2.347 62 V HA 0.516 4.636 4.120 -0.000 0.000 0.280 62 V C 0.696 176.715 176.094 -0.125 0.000 1.021 62 V CA -0.346 62.015 62.300 0.102 0.000 0.847 62 V CB 1.026 32.885 31.823 0.060 0.000 0.990 62 V HN 0.913 nan 8.190 nan 0.000 0.444 63 G N 5.653 114.084 108.800 -0.615 0.000 2.613 63 G HA2 0.700 4.660 3.960 -0.000 0.000 0.303 63 G HA3 0.700 4.660 3.960 -0.000 0.000 0.303 63 G C -2.943 171.594 174.900 -0.604 0.000 1.312 63 G CA -1.724 42.671 45.100 -1.174 0.000 1.036 63 G HN 0.533 nan 8.290 nan 0.000 0.513 64 P HA 0.253 nan 4.420 nan 0.000 0.269 64 P C -0.913 176.091 177.300 -0.494 0.000 1.209 64 P CA -0.093 62.686 63.100 -0.535 0.000 0.776 64 P CB 0.402 31.940 31.700 -0.270 0.000 0.876 65 F N 1.192 121.076 119.950 -0.110 0.000 2.394 65 F HA 0.322 4.849 4.527 -0.000 0.000 0.340 65 F C 1.129 176.746 175.800 -0.304 0.000 1.105 65 F CA -0.164 57.680 58.000 -0.260 0.000 1.124 65 F CB 0.412 39.202 39.000 -0.350 0.000 1.145 65 F HN 0.131 nan 8.300 nan 0.000 0.505 66 N N 2.498 121.079 118.700 -0.198 0.000 2.417 66 N HA 0.509 5.249 4.740 -0.000 0.000 0.300 66 N C -1.480 173.930 175.510 -0.168 0.000 1.102 66 N CA -0.407 52.619 53.050 -0.039 0.000 0.886 66 N CB 1.928 40.444 38.487 0.048 0.000 1.203 66 N HN 0.320 nan 8.380 nan 0.000 0.496 67 F N 0.169 120.433 119.950 0.524 0.000 2.556 67 F HA 0.410 4.937 4.527 0.000 0.000 0.314 67 F C 0.504 176.629 175.800 0.542 0.000 1.106 67 F CA -0.909 57.438 58.000 0.579 0.000 0.911 67 F CB 2.072 41.446 39.000 0.624 0.000 1.190 67 F HN 0.163 nan 8.300 nan 0.000 0.448 68 R N 3.202 123.886 120.500 0.308 0.000 2.387 68 R HA 0.624 4.964 4.340 -0.000 0.000 0.314 68 R C -1.815 174.529 176.300 0.073 0.000 0.958 68 R CA -0.360 55.678 56.100 -0.103 0.000 0.846 68 R CB 0.830 30.491 30.300 -1.065 0.000 1.147 68 R HN 0.621 nan 8.270 nan 0.000 0.447 69 F N 3.973 123.906 119.950 -0.028 0.000 2.480 69 F HA 0.510 5.037 4.527 -0.000 0.000 0.329 69 F C 0.235 175.978 175.800 -0.095 0.000 1.091 69 F CA -1.076 56.901 58.000 -0.040 0.000 0.972 69 F CB 1.932 41.015 39.000 0.139 0.000 1.150 69 F HN 0.124 nan 8.300 nan 0.000 0.467 70 M N 2.637 122.231 119.600 -0.009 0.000 2.253 70 M HA 0.265 4.745 4.480 -0.000 0.000 0.314 70 M C -0.330 175.934 176.300 -0.060 0.000 1.019 70 M CA -0.611 54.675 55.300 -0.023 0.000 0.932 70 M CB 2.044 34.607 32.600 -0.062 0.000 1.606 70 M HN 0.651 nan 8.290 nan 0.000 0.430 71 S N 2.684 118.381 115.700 -0.004 0.000 2.632 71 S HA 0.388 4.858 4.470 -0.000 0.000 0.267 71 S C 0.888 175.482 174.600 -0.010 0.000 1.276 71 S CA -0.526 57.659 58.200 -0.025 0.000 0.998 71 S CB 1.570 64.839 63.200 0.115 0.000 0.953 71 S HN 0.717 nan 8.310 nan 0.000 0.547 72 K N 0.956 121.354 120.400 -0.005 0.000 2.209 72 K HA -0.046 4.274 4.320 -0.000 0.000 0.204 72 K C 1.894 178.505 176.600 0.018 0.000 1.048 72 K CA 1.250 57.542 56.287 0.008 0.000 0.940 72 K CB -0.689 31.820 32.500 0.015 0.000 0.729 72 K HN 0.834 nan 8.250 nan 0.000 0.451 73 G N -0.121 108.699 108.800 0.033 0.000 2.920 73 G HA2 0.093 4.053 3.960 -0.000 0.000 0.208 73 G HA3 0.093 4.053 3.960 -0.000 0.000 0.208 73 G C 0.786 175.701 174.900 0.026 0.000 1.159 73 G CA 0.388 45.507 45.100 0.032 0.000 0.784 73 G HN 0.391 nan 8.290 nan 0.000 0.535 74 G N -0.918 107.895 108.800 0.022 0.000 2.132 74 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.228 74 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.228 74 G C 0.193 175.103 174.900 0.017 0.000 1.000 74 G CA 0.351 45.458 45.100 0.012 0.000 0.693 74 G HN 0.621 nan 8.290 nan 0.000 0.515 75 M N 1.274 120.898 119.600 0.040 0.000 2.146 75 M HA 0.624 5.104 4.480 -0.000 0.000 0.357 75 M C 0.401 176.731 176.300 0.051 0.000 1.261 75 M CA -1.009 54.320 55.300 0.047 0.000 1.106 75 M CB 0.716 33.362 32.600 0.077 0.000 1.612 75 M HN 0.274 nan 8.290 nan 0.000 0.470 76 R N 4.127 124.635 120.500 0.014 0.000 2.346 76 R HA 0.520 4.860 4.340 -0.000 0.000 0.311 76 R C -1.451 174.832 176.300 -0.028 0.000 0.983 76 R CA -0.341 55.755 56.100 -0.007 0.000 0.880 76 R CB 0.642 30.911 30.300 -0.052 0.000 1.100 76 R HN 0.909 nan 8.270 nan 0.000 0.453 77 N N 1.887 120.578 118.700 -0.015 0.000 2.249 77 N HA 0.314 5.054 4.740 -0.000 0.000 0.296 77 N C -1.680 173.716 175.510 -0.190 0.000 1.051 77 N CA -0.602 52.338 53.050 -0.185 0.000 0.815 77 N CB 2.734 41.049 38.487 -0.286 0.000 1.487 77 N HN 0.180 nan 8.380 nan 0.000 0.475 78 V N 2.566 122.303 119.914 -0.294 0.000 2.417 78 V HA 0.495 4.615 4.120 -0.000 0.000 0.291 78 V C -1.048 174.898 176.094 -0.247 0.000 1.024 78 V CA -0.541 61.691 62.300 -0.113 0.000 0.861 78 V CB 0.479 32.306 31.823 0.007 0.000 0.985 78 V HN 0.542 nan 8.190 nan 0.000 0.436 79 F N 2.677 122.795 119.950 0.280 0.000 2.402 79 F HA 0.479 5.007 4.527 0.000 0.000 0.355 79 F C 0.425 176.388 175.800 0.273 0.000 1.123 79 F CA -0.761 57.392 58.000 0.254 0.000 1.021 79 F CB 1.243 40.427 39.000 0.306 0.000 1.160 79 F HN 0.409 nan 8.300 nan 0.000 0.451 80 D N 3.522 124.118 120.400 0.327 0.000 2.210 80 D HA 0.143 4.783 4.640 -0.000 0.000 0.249 80 D C 0.102 176.515 176.300 0.189 0.000 1.078 80 D CA -0.106 54.030 54.000 0.227 0.000 0.875 80 D CB 1.010 41.900 40.800 0.151 0.000 1.175 80 D HN 0.626 nan 8.370 nan 0.000 0.440 81 E N 0.395 120.671 120.200 0.127 0.000 2.183 81 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 81 E C 0.683 177.333 176.600 0.082 0.000 1.364 81 E CA -0.249 56.187 56.400 0.059 0.000 0.700 81 E CB -1.177 28.541 29.700 0.030 0.000 1.106 81 E HN 0.226 nan 8.360 nan 0.000 0.347 82 V N -0.373 119.617 119.914 0.126 0.000 2.725 82 V HA 0.010 4.130 4.120 -0.000 0.000 0.247 82 V C 1.151 177.234 176.094 -0.019 0.000 1.058 82 V CA 1.192 63.549 62.300 0.094 0.000 1.080 82 V CB 0.113 31.958 31.823 0.038 0.000 0.713 82 V HN 0.322 nan 8.190 nan 0.000 0.465 83 I N 2.208 122.748 120.570 -0.050 0.000 2.498 83 I HA 0.381 4.551 4.170 -0.000 0.000 0.290 83 I C -2.614 173.428 176.117 -0.125 0.000 1.032 83 I CA -2.085 59.052 61.300 -0.272 0.000 1.073 83 I CB 2.768 40.661 38.000 -0.178 0.000 1.251 83 I HN 0.030 nan 8.210 nan 0.000 0.426 84 P HA 0.166 nan 4.420 nan 0.000 0.276 84 P C 0.376 177.642 177.300 -0.056 0.000 1.252 84 P CA -0.228 62.799 63.100 -0.122 0.000 0.802 84 P CB 1.050 32.737 31.700 -0.021 0.000 1.035 85 T N 0.705 115.127 114.554 -0.220 0.000 2.684 85 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 85 T C 1.335 176.024 174.700 -0.018 0.000 1.036 85 T CA 1.904 63.935 62.100 -0.116 0.000 1.148 85 T CB -0.688 68.068 68.868 -0.186 0.000 0.863 85 T HN 0.590 nan 8.240 nan 0.000 0.436 86 A N 2.467 125.239 122.820 -0.081 0.000 3.118 86 A HA 0.493 4.813 4.320 -0.000 0.000 0.256 86 A C 0.264 177.808 177.584 -0.067 0.000 1.667 86 A CA -0.757 51.192 52.037 -0.147 0.000 1.338 86 A CB -1.463 17.486 19.000 -0.086 0.000 1.127 86 A HN 0.472 nan 8.150 nan 0.000 0.634 87 F N -0.250 119.758 119.950 0.098 0.000 2.399 87 F HA 0.671 5.198 4.527 -0.000 0.000 0.313 87 F C 0.533 176.447 175.800 0.189 0.000 1.202 87 F CA -1.023 57.067 58.000 0.149 0.000 1.192 87 F CB 0.423 39.476 39.000 0.088 0.000 1.256 87 F HN 0.089 nan 8.300 nan 0.000 0.558 88 S N 1.356 117.389 115.700 0.556 0.000 2.532 88 S HA 0.557 5.027 4.470 -0.000 0.000 0.299 88 S C -0.716 174.097 174.600 0.354 0.000 1.105 88 S CA -0.881 57.519 58.200 0.332 0.000 1.018 88 S CB 0.400 63.729 63.200 0.216 0.000 1.021 88 S HN 0.537 nan 8.310 nan 0.000 0.483 89 I N 4.020 124.747 120.570 0.261 0.000 2.668 89 I HA 0.206 4.376 4.170 -0.000 0.000 0.285 89 I C 1.732 177.936 176.117 0.144 0.000 1.168 89 I CA 1.519 62.946 61.300 0.210 0.000 1.424 89 I CB -0.348 37.744 38.000 0.153 0.000 1.377 89 I HN 1.090 nan 8.210 nan 0.000 0.560 90 G N 5.315 114.193 108.800 0.130 0.000 2.195 90 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.246 90 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.246 90 G C 0.513 175.442 174.900 0.049 0.000 0.984 90 G CA 0.215 45.362 45.100 0.078 0.000 0.633 90 G HN 0.602 nan 8.290 nan 0.000 0.525 91 K N 1.081 121.517 120.400 0.059 0.000 2.144 91 K HA 0.580 4.900 4.320 -0.000 0.000 0.270 91 K C -0.317 176.183 176.600 -0.166 0.000 1.005 91 K CA -0.023 56.212 56.287 -0.086 0.000 0.932 91 K CB 0.615 33.025 32.500 -0.150 0.000 1.021 91 K HN 0.032 nan 8.250 nan 0.000 0.462 92 T N 3.573 117.970 114.554 -0.263 0.000 2.795 92 T HA 0.310 4.660 4.350 -0.000 0.000 0.282 92 T C -1.252 173.222 174.700 -0.377 0.000 0.980 92 T CA -0.292 61.702 62.100 -0.177 0.000 1.012 92 T CB 0.229 69.056 68.868 -0.068 0.000 0.936 92 T HN 0.333 nan 8.240 nan 0.000 0.457 93 Y N 2.026 122.391 120.300 0.109 0.000 2.335 93 Y HA 0.523 5.074 4.550 0.000 0.000 0.338 93 Y C 0.504 176.487 175.900 0.139 0.000 0.977 93 Y CA -0.940 57.225 58.100 0.109 0.000 1.114 93 Y CB 1.395 39.910 38.460 0.091 0.000 1.182 93 Y HN 0.405 nan 8.280 nan 0.000 0.463 94 K N 5.885 126.395 120.400 0.183 0.000 2.664 94 K HA 0.408 4.728 4.320 -0.000 0.000 0.234 94 K C -2.931 173.711 176.600 0.070 0.000 0.980 94 K CA -1.773 54.564 56.287 0.085 0.000 0.996 94 K CB 1.028 33.538 32.500 0.016 0.000 1.190 94 K HN 0.413 nan 8.250 nan 0.000 0.479 95 P HA 0.071 nan 4.420 nan 0.000 0.275 95 P C -0.624 176.722 177.300 0.077 0.000 1.266 95 P CA -0.448 62.704 63.100 0.086 0.000 0.793 95 P CB 0.656 32.416 31.700 0.099 0.000 1.074 96 E N 0.241 120.524 120.200 0.139 0.000 2.502 96 E HA -0.062 4.288 4.350 -0.000 0.000 0.261 96 E C 0.443 177.139 176.600 0.159 0.000 0.974 96 E CA 0.030 56.503 56.400 0.122 0.000 0.936 96 E CB 0.384 30.159 29.700 0.124 0.000 0.926 96 E HN 0.415 nan 8.360 nan 0.000 0.459 97 E N 3.654 123.904 120.200 0.084 0.000 2.392 97 E HA 0.063 4.413 4.350 -0.000 0.000 0.259 97 E C -0.616 176.036 176.600 0.086 0.000 1.108 97 E CA -0.255 56.191 56.400 0.077 0.000 0.916 97 E CB 0.892 30.593 29.700 0.003 0.000 0.989 97 E HN 0.415 nan 8.360 nan 0.000 0.432 98 Q N 0.816 120.656 119.800 0.067 0.000 2.394 98 Q HA 0.398 4.738 4.340 -0.000 0.000 0.273 98 Q C -1.024 174.960 176.000 -0.027 0.000 1.089 98 Q CA -0.724 55.079 55.803 -0.001 0.000 0.812 98 Q CB 2.485 31.173 28.738 -0.084 0.000 1.353 98 Q HN 0.681 nan 8.270 nan 0.000 0.438 99 E N 0.000 120.181 120.200 -0.032 0.000 2.725 99 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 99 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 99 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440