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 1l5p_1_C DATA FIRST_RESID 1 DATA SEQUENCE GTITAVKGGV KKQLKFEDDQ TLFTVLTEAG LMSADDTCQG NKACGKCICK DATA SEQUENCE HVSGKVAAAE DDEKEFLEDQ PANARLACAI TLSGENDGAV FEL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.172 174.900 -1.213 0.000 0.946 1 G CA 0.000 44.406 45.100 -1.157 0.000 0.502 2 T N -0.889 113.390 114.554 -0.459 0.000 2.933 2 T HA 0.668 5.018 4.350 -0.000 0.000 0.305 2 T C -0.617 174.258 174.700 0.292 0.000 1.092 2 T CA -0.344 61.736 62.100 -0.033 0.000 1.008 2 T CB 1.758 70.610 68.868 -0.027 0.000 1.102 2 T HN 1.503 nan 8.240 nan 0.000 0.469 3 I N -1.873 118.899 120.570 0.336 0.000 2.892 3 I HA 0.849 5.019 4.170 -0.000 0.000 0.306 3 I C -0.639 175.618 176.117 0.233 0.000 1.078 3 I CA -0.876 60.625 61.300 0.336 0.000 1.032 3 I CB 2.266 40.513 38.000 0.410 0.000 1.229 3 I HN 0.515 nan 8.210 nan 0.000 0.435 4 T N 3.174 117.869 114.554 0.234 0.000 2.779 4 T HA 0.791 5.141 4.350 -0.000 0.000 0.280 4 T C -0.294 174.532 174.700 0.209 0.000 0.987 4 T CA -0.407 61.794 62.100 0.168 0.000 0.966 4 T CB 1.195 70.130 68.868 0.112 0.000 0.933 4 T HN 0.895 nan 8.240 nan 0.000 0.442 5 A N 3.041 125.950 122.820 0.148 0.000 2.312 5 A HA 0.769 5.089 4.320 -0.000 0.000 0.326 5 A C -0.569 177.072 177.584 0.094 0.000 1.172 5 A CA -0.595 51.524 52.037 0.138 0.000 0.821 5 A CB 0.898 19.943 19.000 0.075 0.000 1.166 5 A HN 0.660 nan 8.150 nan 0.000 0.493 6 V N 2.853 122.823 119.914 0.092 0.000 2.380 6 V HA 0.401 4.521 4.120 -0.000 0.000 0.286 6 V C -0.132 175.991 176.094 0.049 0.000 1.015 6 V CA -0.418 61.919 62.300 0.061 0.000 0.834 6 V CB 1.206 33.063 31.823 0.056 0.000 1.009 6 V HN 0.918 nan 8.190 nan 0.000 0.428 7 K N 3.167 123.587 120.400 0.034 0.000 2.345 7 K HA 0.627 4.947 4.320 -0.000 0.000 0.255 7 K C 0.722 177.333 176.600 0.018 0.000 0.934 7 K CA 0.135 56.437 56.287 0.024 0.000 0.801 7 K CB 1.611 34.120 32.500 0.015 0.000 1.137 7 K HN 0.927 nan 8.250 nan 0.000 0.424 8 G N 2.925 111.735 108.800 0.017 0.000 2.366 8 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.299 8 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.299 8 G C 0.784 175.691 174.900 0.013 0.000 1.020 8 G CA 0.723 45.831 45.100 0.013 0.000 1.026 8 G HN 1.358 nan 8.290 nan 0.000 0.512 9 G N -2.662 106.147 108.800 0.015 0.000 2.196 9 G HA2 -0.075 3.884 3.960 -0.000 0.000 0.268 9 G HA3 -0.075 3.884 3.960 -0.000 0.000 0.268 9 G C 0.786 175.694 174.900 0.014 0.000 0.975 9 G CA 1.015 46.123 45.100 0.014 0.000 0.648 9 G HN 1.976 nan 8.290 nan 0.000 0.538 10 V N 1.394 121.318 119.914 0.016 0.000 2.394 10 V HA 0.565 4.685 4.120 -0.000 0.000 0.282 10 V C 0.458 176.565 176.094 0.022 0.000 1.031 10 V CA -0.948 61.361 62.300 0.016 0.000 0.881 10 V CB 1.127 32.958 31.823 0.012 0.000 0.982 10 V HN 0.314 nan 8.190 nan 0.000 0.451 11 K N 5.392 125.805 120.400 0.023 0.000 2.218 11 K HA 0.562 4.881 4.320 -0.000 0.000 0.276 11 K C -1.025 175.593 176.600 0.029 0.000 1.022 11 K CA -0.622 55.684 56.287 0.031 0.000 0.946 11 K CB 1.102 33.620 32.500 0.029 0.000 1.000 11 K HN 0.385 nan 8.250 nan 0.000 0.468 12 K N 2.222 122.645 120.400 0.038 0.000 2.637 12 K HA 0.111 4.431 4.320 -0.000 0.000 0.248 12 K C -1.060 175.567 176.600 0.045 0.000 0.971 12 K CA -0.366 55.940 56.287 0.033 0.000 0.858 12 K CB 1.705 34.219 32.500 0.024 0.000 1.170 12 K HN 0.373 nan 8.250 nan 0.000 0.443 13 Q N 3.312 123.135 119.800 0.039 0.000 2.297 13 Q HA 0.285 4.625 4.340 -0.000 0.000 0.267 13 Q C -0.514 175.511 176.000 0.041 0.000 1.006 13 Q CA 0.130 55.961 55.803 0.047 0.000 0.896 13 Q CB 0.802 29.559 28.738 0.032 0.000 1.186 13 Q HN 0.475 nan 8.270 nan 0.000 0.392 14 L N 2.262 123.522 121.223 0.062 0.000 2.362 14 L HA 0.512 4.852 4.340 -0.000 0.000 0.271 14 L C -0.155 176.753 176.870 0.062 0.000 1.002 14 L CA -0.832 54.040 54.840 0.053 0.000 0.818 14 L CB 1.932 44.025 42.059 0.057 0.000 1.298 14 L HN 0.329 nan 8.230 nan 0.000 0.420 15 K N 2.106 122.517 120.400 0.019 0.000 2.143 15 K HA 0.604 4.924 4.320 -0.000 0.000 0.272 15 K C -1.070 175.544 176.600 0.023 0.000 1.001 15 K CA -0.429 55.829 56.287 -0.049 0.000 0.915 15 K CB 1.397 33.849 32.500 -0.078 0.000 1.047 15 K HN 0.387 nan 8.250 nan 0.000 0.458 16 F N -0.489 119.460 119.950 -0.002 0.000 2.577 16 F HA 0.482 5.009 4.527 -0.000 0.000 0.318 16 F C -0.756 175.042 175.800 -0.004 0.000 1.065 16 F CA -1.104 56.890 58.000 -0.009 0.000 0.929 16 F CB 1.166 40.158 39.000 -0.012 0.000 1.237 16 F HN 0.326 nan 8.300 nan 0.000 0.468 17 E N 1.409 121.780 120.200 0.285 0.000 2.166 17 E HA 0.197 4.546 4.350 -0.000 0.000 0.275 17 E C -1.270 175.500 176.600 0.284 0.000 0.941 17 E CA -0.974 55.536 56.400 0.183 0.000 0.784 17 E CB 1.583 31.335 29.700 0.087 0.000 1.115 17 E HN 0.548 nan 8.360 nan 0.000 0.399 18 D N 1.975 122.528 120.400 0.255 0.000 2.601 18 D HA -0.080 4.560 4.640 -0.000 0.000 0.229 18 D C 0.013 176.373 176.300 0.100 0.000 1.140 18 D CA 1.283 55.401 54.000 0.198 0.000 0.862 18 D CB 0.206 41.088 40.800 0.137 0.000 1.192 18 D HN 0.452 nan 8.370 nan 0.000 0.480 19 D N -0.124 120.304 120.400 0.047 0.000 3.006 19 D HA -0.181 4.459 4.640 -0.000 0.000 0.205 19 D C -0.220 176.081 176.300 0.003 0.000 1.075 19 D CA 0.799 54.806 54.000 0.012 0.000 1.000 19 D CB -0.912 39.899 40.800 0.019 0.000 1.097 19 D HN 0.494 nan 8.370 nan 0.000 0.426 20 Q N 0.262 120.070 119.800 0.013 0.000 2.259 20 Q HA 0.442 4.782 4.340 -0.000 0.000 0.249 20 Q C 0.623 176.594 176.000 -0.048 0.000 0.914 20 Q CA -0.026 55.782 55.803 0.009 0.000 0.904 20 Q CB 1.306 30.078 28.738 0.058 0.000 1.213 20 Q HN 0.351 nan 8.270 nan 0.000 0.428 21 T N -0.983 113.553 114.554 -0.029 0.000 2.922 21 T HA 0.165 4.515 4.350 -0.000 0.000 0.285 21 T C 0.943 175.601 174.700 -0.070 0.000 1.005 21 T CA -0.759 61.308 62.100 -0.055 0.000 1.061 21 T CB 0.787 69.646 68.868 -0.015 0.000 1.007 21 T HN 0.540 nan 8.240 nan 0.000 0.502 22 L N 1.909 123.040 121.223 -0.155 0.000 2.127 22 L HA 0.086 4.426 4.340 -0.000 0.000 0.211 22 L C 1.995 178.791 176.870 -0.124 0.000 1.089 22 L CA 1.634 56.325 54.840 -0.248 0.000 0.757 22 L CB -1.137 40.637 42.059 -0.476 0.000 0.899 22 L HN 0.854 nan 8.230 nan 0.000 0.434 23 F N -0.363 119.481 119.950 -0.176 0.000 2.102 23 F HA -0.247 4.280 4.527 0.000 0.000 0.298 23 F C 2.265 178.009 175.800 -0.095 0.000 1.105 23 F CA 2.208 60.132 58.000 -0.126 0.000 1.239 23 F CB -0.585 38.349 39.000 -0.110 0.000 0.991 23 F HN 0.028 nan 8.300 nan 0.000 0.474 24 T N 0.571 115.236 114.554 0.184 0.000 2.652 24 T HA -0.225 4.124 4.350 -0.000 0.000 0.267 24 T C 2.229 176.895 174.700 -0.057 0.000 1.039 24 T CA 2.326 64.474 62.100 0.081 0.000 1.153 24 T CB -0.747 68.179 68.868 0.097 0.000 0.863 24 T HN 0.347 nan 8.240 nan 0.000 0.428 25 V N 0.402 120.285 119.914 -0.051 0.000 2.343 25 V HA -0.068 4.052 4.120 -0.000 0.000 0.247 25 V C 2.292 178.324 176.094 -0.104 0.000 1.051 25 V CA 1.517 63.785 62.300 -0.053 0.000 1.036 25 V CB -1.020 30.793 31.823 -0.016 0.000 0.654 25 V HN 0.440 nan 8.190 nan 0.000 0.451 26 L N 0.087 121.210 121.223 -0.168 0.000 2.027 26 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 26 L C 2.920 179.651 176.870 -0.232 0.000 1.074 26 L CA 2.383 57.110 54.840 -0.189 0.000 0.745 26 L CB -0.895 41.032 42.059 -0.219 0.000 0.898 26 L HN 0.460 nan 8.230 nan 0.000 0.433 27 T N -0.705 113.622 114.554 -0.378 0.000 2.777 27 T HA -0.193 4.157 4.350 -0.000 0.000 0.266 27 T C 1.571 176.144 174.700 -0.212 0.000 1.040 27 T CA 1.262 63.123 62.100 -0.398 0.000 1.141 27 T CB -0.045 68.389 68.868 -0.723 0.000 0.868 27 T HN 0.310 nan 8.240 nan 0.000 0.444 28 E N -0.070 120.036 120.200 -0.158 0.000 2.478 28 E HA 0.095 4.445 4.350 -0.000 0.000 0.198 28 E C 1.520 178.080 176.600 -0.066 0.000 1.046 28 E CA 0.437 56.786 56.400 -0.084 0.000 0.870 28 E CB 0.039 29.708 29.700 -0.051 0.000 0.818 28 E HN 0.475 nan 8.360 nan 0.000 0.527 29 A N -0.571 122.202 122.820 -0.079 0.000 2.431 29 A HA 0.405 4.725 4.320 -0.000 0.000 0.239 29 A C 1.508 179.058 177.584 -0.056 0.000 1.230 29 A CA 0.472 52.476 52.037 -0.055 0.000 0.928 29 A CB 0.289 19.262 19.000 -0.046 0.000 1.006 29 A HN 0.249 nan 8.150 nan 0.000 0.520 30 G N -0.675 108.081 108.800 -0.074 0.000 2.184 30 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.264 30 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.264 30 G C 0.817 175.679 174.900 -0.064 0.000 0.975 30 G CA 0.714 45.776 45.100 -0.064 0.000 0.642 30 G HN 0.463 nan 8.290 nan 0.000 0.536 31 L N -0.779 120.400 121.223 -0.073 0.000 2.313 31 L HA 0.510 4.850 4.340 -0.000 0.000 0.214 31 L C 1.398 178.222 176.870 -0.078 0.000 1.119 31 L CA 1.321 56.125 54.840 -0.060 0.000 0.809 31 L CB 0.178 42.207 42.059 -0.050 0.000 0.933 31 L HN 0.534 nan 8.230 nan 0.000 0.449 32 M N -0.676 118.847 119.600 -0.128 0.000 2.326 32 M HA 0.359 4.839 4.480 -0.000 0.000 0.292 32 M C -0.615 175.571 176.300 -0.190 0.000 1.081 32 M CA -0.573 54.634 55.300 -0.155 0.000 0.919 32 M CB 1.929 34.398 32.600 -0.218 0.000 1.634 32 M HN -0.063 nan 8.290 nan 0.000 0.451 33 S N 3.173 118.799 115.700 -0.124 0.000 2.562 33 S HA 0.699 5.169 4.470 -0.000 0.000 0.275 33 S C 0.439 174.989 174.600 -0.084 0.000 1.281 33 S CA -0.289 57.855 58.200 -0.094 0.000 1.045 33 S CB 1.558 64.737 63.200 -0.036 0.000 0.962 33 S HN 0.816 nan 8.310 nan 0.000 0.503 34 A N 1.306 124.096 122.820 -0.050 0.000 2.387 34 A HA 0.283 4.603 4.320 -0.000 0.000 0.234 34 A C 0.111 177.764 177.584 0.115 0.000 1.253 34 A CA -0.378 51.723 52.037 0.107 0.000 0.894 34 A CB -0.826 18.258 19.000 0.141 0.000 0.963 34 A HN 0.943 nan 8.150 nan 0.000 0.508 35 D N -0.977 119.456 120.400 0.055 0.000 2.350 35 D HA 0.384 5.024 4.640 -0.000 0.000 0.249 35 D C -0.089 176.240 176.300 0.049 0.000 1.119 35 D CA -0.294 53.733 54.000 0.045 0.000 0.886 35 D CB 0.559 41.373 40.800 0.024 0.000 1.195 35 D HN -0.020 nan 8.370 nan 0.000 0.437 36 D N -0.620 119.804 120.400 0.041 0.000 3.076 36 D HA -0.174 4.466 4.640 -0.000 0.000 0.218 36 D C -0.385 175.940 176.300 0.042 0.000 1.156 36 D CA 1.605 55.627 54.000 0.036 0.000 0.921 36 D CB -1.298 39.521 40.800 0.032 0.000 1.113 36 D HN 0.709 nan 8.370 nan 0.000 0.418 37 T N -3.237 111.351 114.554 0.057 0.000 2.950 37 T HA 0.476 4.826 4.350 -0.000 0.000 0.288 37 T C 1.733 176.434 174.700 0.002 0.000 1.035 37 T CA -0.268 61.861 62.100 0.050 0.000 1.028 37 T CB 1.786 70.736 68.868 0.137 0.000 1.109 37 T HN 0.256 nan 8.240 nan 0.000 0.514 38 C N 0.907 120.170 119.300 -0.061 0.000 2.526 38 C HA 0.171 4.631 4.460 -0.000 0.000 0.286 38 C C 0.717 175.614 174.990 -0.154 0.000 1.416 38 C CA -0.677 58.285 59.018 -0.095 0.000 1.671 38 C CB -2.069 25.604 27.740 -0.112 0.000 1.650 38 C HN 0.846 nan 8.230 nan 0.000 0.590 39 Q N 0.279 119.985 119.800 -0.156 0.000 2.460 39 Q HA -0.145 4.195 4.340 -0.000 0.000 0.311 39 Q C 0.977 176.634 176.000 -0.572 0.000 1.396 39 Q CA 1.427 57.108 55.803 -0.204 0.000 0.838 39 Q CB -2.341 26.372 28.738 -0.041 0.000 1.140 39 Q HN 1.863 nan 8.270 nan 0.000 0.415 40 G N 0.300 108.449 108.800 -1.085 0.000 2.225 40 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.264 40 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.264 40 G C 0.365 174.979 174.900 -0.476 0.000 1.060 40 G CA 0.268 44.759 45.100 -1.015 0.000 0.833 40 G HN 0.475 nan 8.290 nan 0.000 0.498 41 N N 0.604 119.085 118.700 -0.366 0.000 2.214 41 N HA 0.081 4.821 4.740 -0.000 0.000 0.214 41 N C 0.727 176.101 175.510 -0.227 0.000 1.132 41 N CA 0.211 53.121 53.050 -0.234 0.000 0.856 41 N CB 0.085 38.474 38.487 -0.164 0.000 1.020 41 N HN 0.601 nan 8.380 nan 0.000 0.509 42 K N -0.185 120.029 120.400 -0.310 0.000 3.077 42 K HA -0.224 4.095 4.320 -0.000 0.000 0.264 42 K C 0.356 176.715 176.600 -0.402 0.000 1.008 42 K CA 0.586 56.644 56.287 -0.380 0.000 0.740 42 K CB -1.519 30.830 32.500 -0.251 0.000 1.273 42 K HN 0.303 nan 8.250 nan 0.000 0.477 43 A N -0.778 121.844 122.820 -0.329 0.000 2.141 43 A HA 0.073 4.393 4.320 -0.000 0.000 0.196 43 A C 1.803 179.396 177.584 0.016 0.000 1.502 43 A CA 0.397 52.377 52.037 -0.095 0.000 1.075 43 A CB 0.073 19.059 19.000 -0.022 0.000 1.217 43 A HN 0.713 nan 8.150 nan 0.000 0.477 44 C N -1.833 117.407 119.300 -0.100 0.000 2.611 44 C HA 0.499 4.959 4.460 -0.000 0.000 0.282 44 C C 1.891 176.921 174.990 0.067 0.000 1.321 44 C CA 0.823 59.859 59.018 0.030 0.000 1.747 44 C CB -0.549 27.188 27.740 -0.004 0.000 2.124 44 C HN 1.836 nan 8.230 nan 0.000 0.531 45 G N 1.426 110.117 108.800 -0.182 0.000 2.221 45 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.265 45 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.265 45 G C 0.594 175.518 174.900 0.040 0.000 1.041 45 G CA 0.775 45.826 45.100 -0.081 0.000 0.807 45 G HN 0.708 nan 8.290 nan 0.000 0.502 46 K N -0.654 119.755 120.400 0.015 0.000 2.354 46 K HA 0.142 4.462 4.320 -0.000 0.000 0.194 46 K C 2.133 178.776 176.600 0.072 0.000 1.045 46 K CA 0.796 57.117 56.287 0.056 0.000 1.026 46 K CB 0.216 32.753 32.500 0.062 0.000 0.866 46 K HN 0.773 nan 8.250 nan 0.000 0.530 47 C N 1.387 120.735 119.300 0.081 0.000 2.289 47 C HA 0.411 4.871 4.460 -0.000 0.000 0.391 47 C C 0.611 175.649 174.990 0.079 0.000 1.304 47 C CA -1.427 57.675 59.018 0.140 0.000 1.679 47 C CB -2.465 25.462 27.740 0.311 0.000 1.885 47 C HN 0.107 nan 8.230 nan 0.000 0.587 48 I N 2.171 122.778 120.570 0.062 0.000 2.648 48 I HA 0.289 4.459 4.170 -0.000 0.000 0.284 48 I C 1.002 177.160 176.117 0.067 0.000 1.153 48 I CA 0.841 62.180 61.300 0.064 0.000 1.426 48 I CB 0.214 38.255 38.000 0.068 0.000 1.381 48 I HN 0.776 nan 8.210 nan 0.000 0.571 49 C N 3.827 123.180 119.300 0.088 0.000 3.340 49 C HA 0.748 5.208 4.460 -0.000 0.000 0.333 49 C C -1.081 174.003 174.990 0.158 0.000 1.464 49 C CA -1.328 57.759 59.018 0.115 0.000 1.337 49 C CB 1.629 29.437 27.740 0.114 0.000 1.740 49 C HN 0.714 nan 8.230 nan 0.000 0.450 50 K N 0.603 121.116 120.400 0.189 0.000 2.413 50 K HA 0.463 4.782 4.320 -0.000 0.000 0.257 50 K C -0.976 175.748 176.600 0.207 0.000 0.946 50 K CA -0.146 56.241 56.287 0.168 0.000 0.823 50 K CB 0.676 33.232 32.500 0.094 0.000 1.109 50 K HN 0.814 nan 8.250 nan 0.000 0.427 51 H N 3.244 122.340 119.070 0.044 0.000 2.934 51 H HA 0.127 4.683 4.556 -0.000 0.000 0.273 51 H C 0.469 175.691 175.328 -0.177 0.000 1.121 51 H CA -0.541 55.404 56.048 -0.170 0.000 1.451 51 H CB 0.316 30.015 29.762 -0.105 0.000 1.469 51 H HN 0.403 nan 8.280 nan 0.000 0.476 52 V N 1.493 121.260 119.914 -0.245 0.000 3.621 52 V HA 0.335 4.455 4.120 -0.000 0.000 0.263 52 V C 0.651 176.554 176.094 -0.318 0.000 1.272 52 V CA 0.461 62.606 62.300 -0.258 0.000 1.080 52 V CB 0.109 31.864 31.823 -0.113 0.000 0.816 52 V HN 0.535 nan 8.190 nan 0.000 0.451 53 S N -1.302 114.195 115.700 -0.338 0.000 2.565 53 S HA 0.688 5.157 4.470 -0.000 0.000 0.269 53 S C -0.203 174.367 174.600 -0.051 0.000 1.153 53 S CA 0.409 58.483 58.200 -0.210 0.000 0.835 53 S CB 1.195 64.329 63.200 -0.109 0.000 1.122 53 S HN 2.140 nan 8.310 nan 0.000 0.462 54 G N 2.357 111.157 108.800 -0.001 0.000 2.781 54 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.683 54 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.683 54 G C -1.330 173.667 174.900 0.161 0.000 1.390 54 G CA -0.603 44.543 45.100 0.076 0.000 0.850 54 G HN 0.776 nan 8.290 nan 0.000 0.557 55 K N -0.373 120.082 120.400 0.091 0.000 2.297 55 K HA 0.540 4.860 4.320 -0.000 0.000 0.286 55 K C -0.149 176.461 176.600 0.015 0.000 1.053 55 K CA -0.397 55.937 56.287 0.079 0.000 0.940 55 K CB 1.514 34.043 32.500 0.049 0.000 1.019 55 K HN 0.529 nan 8.250 nan 0.000 0.475 56 V N 2.275 122.192 119.914 0.005 0.000 2.668 56 V HA 0.297 4.417 4.120 -0.000 0.000 0.304 56 V C -0.282 175.800 176.094 -0.021 0.000 1.071 56 V CA -1.343 60.893 62.300 -0.108 0.000 0.894 56 V CB 1.728 33.275 31.823 -0.461 0.000 1.008 56 V HN 0.938 nan 8.190 nan 0.000 0.425 57 A N 3.560 126.369 122.820 -0.019 0.000 2.565 57 A HA 0.573 4.893 4.320 -0.000 0.000 0.237 57 A C 0.967 178.559 177.584 0.014 0.000 1.053 57 A CA 0.730 52.767 52.037 0.001 0.000 0.755 57 A CB 0.109 19.104 19.000 -0.008 0.000 0.980 57 A HN 1.768 nan 8.150 nan 0.000 0.506 58 A N 2.054 124.889 122.820 0.026 0.000 2.520 58 A HA 0.478 4.798 4.320 -0.000 0.000 0.235 58 A C 1.004 178.605 177.584 0.029 0.000 1.065 58 A CA 0.309 52.367 52.037 0.035 0.000 0.764 58 A CB -0.335 18.683 19.000 0.031 0.000 1.002 58 A HN 2.314 nan 8.150 nan 0.000 0.502 59 A N 1.882 124.725 122.820 0.038 0.000 2.462 59 A HA 0.446 4.766 4.320 -0.000 0.000 0.243 59 A C 0.417 178.020 177.584 0.032 0.000 1.076 59 A CA -0.007 52.051 52.037 0.035 0.000 0.773 59 A CB -0.029 19.001 19.000 0.050 0.000 1.010 59 A HN 0.910 nan 8.150 nan 0.000 0.493 60 E N 0.292 120.509 120.200 0.027 0.000 2.345 60 E HA 0.140 4.490 4.350 -0.000 0.000 0.259 60 E C 0.203 176.827 176.600 0.041 0.000 1.117 60 E CA -0.472 55.944 56.400 0.027 0.000 0.913 60 E CB 0.582 30.293 29.700 0.018 0.000 1.057 60 E HN 0.683 nan 8.360 nan 0.000 0.432 61 D N 1.379 121.801 120.400 0.037 0.000 2.158 61 D HA -0.200 4.439 4.640 -0.000 0.000 0.197 61 D C 1.179 177.520 176.300 0.068 0.000 0.995 61 D CA 1.332 55.358 54.000 0.043 0.000 0.846 61 D CB -0.142 40.675 40.800 0.028 0.000 0.941 61 D HN 0.521 nan 8.370 nan 0.000 0.456 62 D N 0.924 121.371 120.400 0.078 0.000 2.144 62 D HA -0.195 4.445 4.640 -0.000 0.000 0.199 62 D C 1.841 178.286 176.300 0.243 0.000 0.984 62 D CA 0.902 54.983 54.000 0.136 0.000 0.834 62 D CB -0.740 40.123 40.800 0.105 0.000 0.955 62 D HN 0.377 nan 8.370 nan 0.000 0.465 63 E N 1.060 121.353 120.200 0.156 0.000 2.047 63 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 63 E C 1.914 178.651 176.600 0.228 0.000 0.987 63 E CA 0.676 57.175 56.400 0.164 0.000 0.799 63 E CB 0.067 29.801 29.700 0.056 0.000 0.752 63 E HN 0.130 nan 8.360 nan 0.000 0.449 64 K N 0.394 120.877 120.400 0.138 0.000 2.218 64 K HA -0.186 4.134 4.320 -0.000 0.000 0.205 64 K C 1.979 178.636 176.600 0.094 0.000 1.046 64 K CA 1.402 57.750 56.287 0.102 0.000 0.933 64 K CB -0.034 32.503 32.500 0.062 0.000 0.728 64 K HN 0.277 nan 8.250 nan 0.000 0.454 65 E N -0.157 120.102 120.200 0.099 0.000 2.110 65 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 65 E C 1.628 178.149 176.600 -0.131 0.000 0.988 65 E CA 1.103 57.471 56.400 -0.053 0.000 0.804 65 E CB -0.121 29.485 29.700 -0.157 0.000 0.745 65 E HN 0.344 nan 8.360 nan 0.000 0.458 66 F N 0.172 120.124 119.950 0.004 0.000 2.780 66 F HA 0.084 4.611 4.527 -0.001 0.000 0.299 66 F C 1.861 177.669 175.800 0.013 0.000 1.146 66 F CA 0.474 58.478 58.000 0.007 0.000 1.428 66 F CB 0.114 39.117 39.000 0.005 0.000 1.115 66 F HN -0.091 nan 8.300 nan 0.000 0.583 67 L N -0.900 120.424 121.223 0.169 0.000 2.640 67 L HA 0.157 4.496 4.340 -0.000 0.000 0.230 67 L C 1.626 178.534 176.870 0.063 0.000 1.123 67 L CA 0.128 55.034 54.840 0.110 0.000 0.900 67 L CB -0.349 41.771 42.059 0.102 0.000 1.146 67 L HN 0.100 nan 8.230 nan 0.000 0.484 68 E N 1.422 121.646 120.200 0.039 0.000 2.085 68 E HA -0.223 4.126 4.350 -0.000 0.000 0.194 68 E C 0.742 177.351 176.600 0.015 0.000 0.994 68 E CA 1.614 58.023 56.400 0.015 0.000 0.801 68 E CB -0.027 29.666 29.700 -0.011 0.000 0.743 68 E HN 0.542 nan 8.360 nan 0.000 0.453 69 D N -0.055 120.356 120.400 0.018 0.000 2.525 69 D HA 0.018 4.658 4.640 -0.000 0.000 0.229 69 D C 0.129 176.446 176.300 0.029 0.000 1.202 69 D CA -0.039 53.972 54.000 0.018 0.000 0.828 69 D CB 0.184 40.990 40.800 0.010 0.000 1.008 69 D HN -0.105 nan 8.370 nan 0.000 0.493 70 Q N 0.632 120.456 119.800 0.039 0.000 2.297 70 Q HA 0.478 4.818 4.340 -0.000 0.000 0.269 70 Q C -2.421 173.603 176.000 0.040 0.000 1.051 70 Q CA -1.863 53.967 55.803 0.046 0.000 0.869 70 Q CB 1.174 29.951 28.738 0.065 0.000 1.346 70 Q HN 0.049 nan 8.270 nan 0.000 0.457 71 P HA 0.004 nan 4.420 nan 0.000 0.267 71 P C 0.027 177.347 177.300 0.034 0.000 1.201 71 P CA 0.277 63.397 63.100 0.032 0.000 0.775 71 P CB 0.487 32.206 31.700 0.033 0.000 0.854 72 A N 2.906 125.740 122.820 0.024 0.000 2.032 72 A HA -0.224 4.096 4.320 -0.000 0.000 0.221 72 A C 1.356 178.957 177.584 0.028 0.000 1.165 72 A CA 2.012 54.062 52.037 0.022 0.000 0.645 72 A CB -1.051 17.955 19.000 0.010 0.000 0.807 72 A HN 0.740 nan 8.150 nan 0.000 0.453 73 N N -0.591 118.126 118.700 0.028 0.000 2.214 73 N HA 0.395 5.135 4.740 -0.000 0.000 0.214 73 N C 0.142 175.700 175.510 0.079 0.000 1.132 73 N CA 0.441 53.513 53.050 0.036 0.000 0.856 73 N CB -0.449 38.037 38.487 -0.002 0.000 1.020 73 N HN 0.337 nan 8.380 nan 0.000 0.509 74 A N 0.930 123.797 122.820 0.078 0.000 2.371 74 A HA 0.645 4.964 4.320 -0.000 0.000 0.257 74 A C 0.224 177.873 177.584 0.109 0.000 1.089 74 A CA -0.316 51.778 52.037 0.095 0.000 0.794 74 A CB 0.631 19.678 19.000 0.079 0.000 1.029 74 A HN 0.228 nan 8.150 nan 0.000 0.488 75 R N 0.976 121.548 120.500 0.121 0.000 2.739 75 R HA 0.432 4.772 4.340 -0.000 0.000 0.271 75 R C -1.545 174.799 176.300 0.073 0.000 1.010 75 R CA -0.773 55.391 56.100 0.106 0.000 0.897 75 R CB 1.334 31.719 30.300 0.142 0.000 1.236 75 R HN 0.664 nan 8.270 nan 0.000 0.466 76 L N 1.861 123.101 121.223 0.029 0.000 2.265 76 L HA 0.263 4.603 4.340 -0.000 0.000 0.288 76 L C 1.529 178.388 176.870 -0.018 0.000 1.058 76 L CA -0.215 54.615 54.840 -0.016 0.000 0.809 76 L CB 1.549 43.546 42.059 -0.103 0.000 1.179 76 L HN 0.858 nan 8.230 nan 0.000 0.429 77 A N 2.812 125.638 122.820 0.010 0.000 1.940 77 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 77 A C 2.187 179.770 177.584 -0.001 0.000 1.176 77 A CA 2.025 54.054 52.037 -0.014 0.000 0.631 77 A CB -0.795 18.222 19.000 0.028 0.000 0.814 77 A HN 0.982 nan 8.150 nan 0.000 0.446 78 C N -1.933 117.365 119.300 -0.003 0.000 2.472 78 C HA 0.493 4.953 4.460 -0.000 0.000 0.278 78 C C 2.439 177.348 174.990 -0.135 0.000 1.447 78 C CA 0.289 59.235 59.018 -0.119 0.000 1.773 78 C CB -1.318 26.181 27.740 -0.401 0.000 1.793 78 C HN 0.658 nan 8.230 nan 0.000 0.544 79 A N 0.233 122.986 122.820 -0.113 0.000 2.238 79 A HA 0.453 4.772 4.320 -0.000 0.000 0.210 79 A C 0.831 178.370 177.584 -0.075 0.000 1.179 79 A CA 0.129 52.108 52.037 -0.096 0.000 0.827 79 A CB -0.327 18.623 19.000 -0.084 0.000 0.856 79 A HN 0.682 nan 8.150 nan 0.000 0.488 80 I N 1.698 122.217 120.570 -0.085 0.000 2.307 80 I HA 0.161 4.330 4.170 -0.000 0.000 0.289 80 I C -0.574 175.469 176.117 -0.124 0.000 1.021 80 I CA -0.105 61.135 61.300 -0.099 0.000 1.224 80 I CB 1.438 39.361 38.000 -0.127 0.000 1.376 80 I HN -0.077 nan 8.210 nan 0.000 0.470 81 T N 7.648 122.136 114.554 -0.109 0.000 2.738 81 T HA 0.437 4.786 4.350 -0.000 0.000 0.298 81 T C 0.205 174.809 174.700 -0.161 0.000 0.962 81 T CA -0.490 61.542 62.100 -0.112 0.000 0.972 81 T CB 0.413 69.237 68.868 -0.073 0.000 0.928 81 T HN 0.283 nan 8.240 nan 0.000 0.474 82 L N 3.316 124.390 121.223 -0.247 0.000 2.416 82 L HA 0.553 4.892 4.340 -0.000 0.000 0.272 82 L C 0.845 177.524 176.870 -0.318 0.000 1.161 82 L CA -0.255 54.306 54.840 -0.465 0.000 0.845 82 L CB 0.487 42.028 42.059 -0.864 0.000 1.119 82 L HN 0.674 nan 8.230 nan 0.000 0.464 83 S N 0.933 116.466 115.700 -0.278 0.000 2.705 83 S HA 0.528 4.998 4.470 -0.000 0.000 0.280 83 S C 0.881 175.596 174.600 0.191 0.000 1.174 83 S CA -0.153 58.062 58.200 0.026 0.000 0.823 83 S CB 1.183 64.390 63.200 0.011 0.000 1.162 83 S HN 0.719 nan 8.310 nan 0.000 0.487 84 G N 0.980 109.927 108.800 0.245 0.000 2.475 84 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.220 84 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.220 84 G C 1.150 176.165 174.900 0.192 0.000 1.125 84 G CA 1.235 46.484 45.100 0.248 0.000 0.755 84 G HN 0.959 nan 8.290 nan 0.000 0.565 85 E N 0.834 121.100 120.200 0.110 0.000 2.265 85 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 85 E C 1.525 178.170 176.600 0.076 0.000 0.996 85 E CA 1.230 57.674 56.400 0.074 0.000 0.832 85 E CB -0.328 29.396 29.700 0.039 0.000 0.756 85 E HN 0.533 nan 8.360 nan 0.000 0.491 86 N N 1.015 119.756 118.700 0.069 0.000 2.336 86 N HA 0.003 4.742 4.740 -0.000 0.000 0.189 86 N C -0.571 175.062 175.510 0.205 0.000 1.113 86 N CA 0.250 53.326 53.050 0.043 0.000 0.858 86 N CB 0.218 38.613 38.487 -0.154 0.000 0.970 86 N HN 0.162 nan 8.380 nan 0.000 0.471 87 D N 0.044 120.645 120.400 0.335 0.000 2.451 87 D HA 0.227 4.867 4.640 -0.000 0.000 0.254 87 D C 1.280 177.706 176.300 0.210 0.000 1.204 87 D CA 1.181 55.400 54.000 0.364 0.000 0.896 87 D CB -0.059 40.879 40.800 0.229 0.000 1.136 87 D HN 0.332 nan 8.370 nan 0.000 0.499 88 G N 2.450 111.379 108.800 0.215 0.000 2.179 88 G HA2 -0.120 3.839 3.960 -0.000 0.000 0.220 88 G HA3 -0.120 3.839 3.960 -0.000 0.000 0.220 88 G C 0.483 175.453 174.900 0.117 0.000 0.990 88 G CA 0.029 45.209 45.100 0.134 0.000 0.646 88 G HN 0.940 nan 8.290 nan 0.000 0.517 89 A N -0.203 122.707 122.820 0.149 0.000 2.483 89 A HA 0.619 4.939 4.320 -0.000 0.000 0.238 89 A C 0.400 177.993 177.584 0.015 0.000 1.070 89 A CA 0.786 52.847 52.037 0.041 0.000 0.770 89 A CB 0.841 19.869 19.000 0.048 0.000 1.008 89 A HN 1.210 nan 8.150 nan 0.000 0.497 90 V N 2.401 122.194 119.914 -0.202 0.000 2.487 90 V HA 0.579 4.699 4.120 -0.000 0.000 0.298 90 V C -1.032 174.878 176.094 -0.306 0.000 1.028 90 V CA -0.190 62.053 62.300 -0.095 0.000 0.860 90 V CB 1.028 32.826 31.823 -0.042 0.000 0.991 90 V HN 0.684 nan 8.190 nan 0.000 0.427 91 F N 1.684 121.685 119.950 0.086 0.000 2.551 91 F HA 0.587 5.114 4.527 -0.000 0.000 0.316 91 F C 0.307 176.137 175.800 0.049 0.000 1.089 91 F CA -0.842 57.206 58.000 0.080 0.000 0.915 91 F CB 1.834 40.865 39.000 0.052 0.000 1.186 91 F HN 0.371 nan 8.300 nan 0.000 0.456 92 E N 3.119 123.442 120.200 0.205 0.000 2.166 92 E HA 0.534 4.884 4.350 -0.000 0.000 0.275 92 E C -0.780 175.888 176.600 0.113 0.000 0.941 92 E CA -0.541 55.933 56.400 0.122 0.000 0.784 92 E CB 1.717 31.460 29.700 0.072 0.000 1.115 92 E HN 0.458 nan 8.360 nan 0.000 0.399 93 L N 0.000 121.271 121.223 0.080 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.874 54.840 0.056 0.000 0.813 93 L CB 0.000 42.079 42.059 0.033 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502