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 1uvz_1_F DATA FIRST_RESID 0 DATA SEQUENCE STTFNIQDGP DFQDRVVNSE TPVVVDFHAQ WCGPCKILGP RLEKMVAKQH DATA SEQUENCE GKVVMAKVDI DDHTDLAIEY EVSAVPTVLA MKNGDVVDKF VGIKDEDQLE DATA SEQUENCE AFLKKLIG 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.677 174.600 0.128 0.000 1.055 0 S CA 0.000 58.247 58.200 0.079 0.000 1.107 0 S CB 0.000 63.230 63.200 0.051 0.000 0.593 1 T N 0.466 115.080 114.554 0.101 0.000 3.118 1 T HA 0.191 4.540 4.350 -0.001 0.000 0.260 1 T C 0.589 175.328 174.700 0.066 0.000 1.139 1 T CA 1.280 63.440 62.100 0.101 0.000 1.085 1 T CB -0.013 68.888 68.868 0.056 0.000 0.934 1 T HN 0.343 nan 8.240 nan 0.000 0.518 2 T N 1.316 115.904 114.554 0.056 0.000 2.876 2 T HA 0.646 4.995 4.350 -0.001 0.000 0.289 2 T C -1.493 173.224 174.700 0.027 0.000 1.014 2 T CA -1.053 60.994 62.100 -0.088 0.000 0.986 2 T CB 0.866 69.674 68.868 -0.099 0.000 1.021 2 T HN 0.373 nan 8.240 nan 0.000 0.458 3 F N 1.387 121.308 119.950 -0.048 0.000 2.711 3 F HA 0.644 5.170 4.527 -0.001 0.000 0.313 3 F C -0.846 174.927 175.800 -0.045 0.000 1.141 3 F CA -1.385 56.591 58.000 -0.041 0.000 0.941 3 F CB 1.042 40.021 39.000 -0.035 0.000 1.349 3 F HN 0.277 nan 8.300 nan 0.000 0.464 4 N N 2.043 120.862 118.700 0.199 0.000 2.424 4 N HA 0.347 5.087 4.740 -0.001 0.000 0.271 4 N C -0.897 174.719 175.510 0.176 0.000 0.985 4 N CA -0.364 52.756 53.050 0.117 0.000 0.921 4 N CB 2.037 40.582 38.487 0.096 0.000 1.149 4 N HN 0.448 nan 8.380 nan 0.000 0.492 5 I N 2.731 123.358 120.570 0.095 0.000 2.517 5 I HA -0.023 4.146 4.170 -0.001 0.000 0.285 5 I C 1.610 177.774 176.117 0.078 0.000 1.106 5 I CA 0.295 61.636 61.300 0.069 0.000 1.402 5 I CB 0.891 38.854 38.000 -0.062 0.000 1.399 5 I HN 0.368 nan 8.210 nan 0.000 0.535 6 Q N 3.974 123.871 119.800 0.162 0.000 2.259 6 Q HA 0.051 4.391 4.340 -0.001 0.000 0.201 6 Q C -0.106 176.083 176.000 0.315 0.000 0.938 6 Q CA 0.813 56.744 55.803 0.214 0.000 0.872 6 Q CB 0.531 29.347 28.738 0.130 0.000 0.971 6 Q HN 0.874 nan 8.270 nan 0.000 0.494 7 D N -3.589 116.996 120.400 0.307 0.000 2.738 7 D HA 0.183 4.823 4.640 -0.001 0.000 0.308 7 D C 0.861 177.305 176.300 0.239 0.000 1.311 7 D CA -0.026 54.138 54.000 0.272 0.000 0.799 7 D CB -0.328 40.557 40.800 0.143 0.000 1.332 7 D HN -0.064 nan 8.370 nan 0.000 0.441 8 G N -0.376 108.538 108.800 0.190 0.000 2.553 8 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.218 8 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.218 8 G C -0.893 174.124 174.900 0.194 0.000 1.195 8 G CA 1.574 46.781 45.100 0.179 0.000 0.779 8 G HN 0.515 nan 8.290 nan 0.000 0.577 9 P HA -0.025 nan 4.420 nan 0.000 0.218 9 P C 1.142 178.503 177.300 0.102 0.000 1.148 9 P CA 1.448 64.612 63.100 0.107 0.000 0.822 9 P CB 0.024 31.766 31.700 0.070 0.000 0.784 10 D N -1.485 118.984 120.400 0.115 0.000 2.097 10 D HA -0.188 4.452 4.640 -0.001 0.000 0.195 10 D C 1.680 178.050 176.300 0.116 0.000 0.989 10 D CA 0.951 55.005 54.000 0.090 0.000 0.827 10 D CB -0.793 40.070 40.800 0.105 0.000 0.966 10 D HN -0.026 nan 8.370 nan 0.000 0.456 11 F N 0.881 120.857 119.950 0.044 0.000 2.095 11 F HA -0.221 4.305 4.527 -0.001 0.000 0.298 11 F C 2.421 178.257 175.800 0.060 0.000 1.104 11 F CA 1.861 59.891 58.000 0.049 0.000 1.232 11 F CB -0.563 38.472 39.000 0.059 0.000 0.987 11 F HN -0.029 nan 8.300 nan 0.000 0.475 12 Q N 0.420 120.327 119.800 0.179 0.000 2.124 12 Q HA -0.229 4.110 4.340 -0.001 0.000 0.202 12 Q C 1.790 177.773 176.000 -0.028 0.000 0.977 12 Q CA 2.244 58.094 55.803 0.079 0.000 0.850 12 Q CB -0.586 28.223 28.738 0.118 0.000 0.901 12 Q HN 0.532 nan 8.270 nan 0.000 0.429 13 D N -0.838 119.547 120.400 -0.025 0.000 2.091 13 D HA -0.070 4.569 4.640 -0.001 0.000 0.199 13 D C 1.493 177.731 176.300 -0.105 0.000 0.980 13 D CA 1.162 55.129 54.000 -0.055 0.000 0.831 13 D CB 0.087 40.859 40.800 -0.046 0.000 0.987 13 D HN 0.188 nan 8.370 nan 0.000 0.460 14 R N -0.966 119.454 120.500 -0.134 0.000 2.290 14 R HA 0.198 4.537 4.340 -0.001 0.000 0.197 14 R C 1.560 177.806 176.300 -0.090 0.000 0.913 14 R CA 0.080 56.084 56.100 -0.161 0.000 1.040 14 R CB 0.766 30.893 30.300 -0.287 0.000 0.992 14 R HN 0.121 nan 8.270 nan 0.000 0.500 15 V N -1.266 118.485 119.914 -0.271 0.000 2.784 15 V HA -0.036 4.084 4.120 -0.001 0.000 0.231 15 V C 1.935 177.837 176.094 -0.321 0.000 1.128 15 V CA 0.528 62.582 62.300 -0.410 0.000 1.178 15 V CB -0.174 31.049 31.823 -1.000 0.000 0.943 15 V HN -0.076 nan 8.190 nan 0.000 0.500 16 V N 1.396 121.091 119.914 -0.365 0.000 2.282 16 V HA -0.239 3.880 4.120 -0.001 0.000 0.249 16 V C 1.881 177.932 176.094 -0.073 0.000 1.057 16 V CA 2.379 64.597 62.300 -0.137 0.000 1.032 16 V CB -0.760 31.047 31.823 -0.026 0.000 0.645 16 V HN 0.560 nan 8.190 nan 0.000 0.447 17 N N -0.426 118.229 118.700 -0.076 0.000 2.322 17 N HA 0.070 4.809 4.740 -0.001 0.000 0.194 17 N C 0.703 176.183 175.510 -0.050 0.000 1.126 17 N CA 0.181 53.203 53.050 -0.047 0.000 0.845 17 N CB 0.126 38.590 38.487 -0.038 0.000 0.976 17 N HN 0.327 nan 8.380 nan 0.000 0.475 18 S N 0.849 116.511 115.700 -0.063 0.000 2.596 18 S HA -0.041 4.429 4.470 -0.001 0.000 0.298 18 S C 1.153 175.737 174.600 -0.027 0.000 1.255 18 S CA -0.007 58.168 58.200 -0.042 0.000 1.083 18 S CB 0.367 63.548 63.200 -0.032 0.000 0.837 18 S HN 0.228 nan 8.310 nan 0.000 0.499 19 E N 2.772 122.960 120.200 -0.021 0.000 2.418 19 E HA -0.026 4.323 4.350 -0.001 0.000 0.197 19 E C 0.688 177.283 176.600 -0.008 0.000 1.026 19 E CA 0.382 56.774 56.400 -0.013 0.000 0.862 19 E CB 0.217 29.909 29.700 -0.013 0.000 0.799 19 E HN 0.507 nan 8.360 nan 0.000 0.518 20 T N 0.924 115.476 114.554 -0.003 0.000 2.945 20 T HA 0.300 4.649 4.350 -0.001 0.000 0.286 20 T C -2.598 172.100 174.700 -0.003 0.000 1.025 20 T CA -2.570 59.531 62.100 0.002 0.000 1.039 20 T CB 1.212 70.088 68.868 0.014 0.000 1.068 20 T HN -0.246 nan 8.240 nan 0.000 0.497 21 P HA 0.262 nan 4.420 nan 0.000 0.269 21 P C -1.374 175.921 177.300 -0.009 0.000 1.215 21 P CA -0.241 62.850 63.100 -0.014 0.000 0.780 21 P CB 0.477 32.163 31.700 -0.023 0.000 0.898 22 V N 2.758 122.661 119.914 -0.018 0.000 2.638 22 V HA 0.331 4.450 4.120 -0.001 0.000 0.306 22 V C 0.003 176.087 176.094 -0.017 0.000 1.052 22 V CA -0.874 61.409 62.300 -0.029 0.000 0.885 22 V CB 2.108 33.895 31.823 -0.059 0.000 0.999 22 V HN 0.374 nan 8.190 nan 0.000 0.424 23 V N 2.799 122.706 119.914 -0.013 0.000 2.407 23 V HA 0.725 4.845 4.120 -0.001 0.000 0.278 23 V C -0.289 175.755 176.094 -0.084 0.000 1.037 23 V CA -0.540 61.771 62.300 0.019 0.000 0.900 23 V CB 1.347 33.234 31.823 0.106 0.000 0.983 23 V HN 0.517 nan 8.190 nan 0.000 0.459 24 V N 4.354 124.218 119.914 -0.084 0.000 2.334 24 V HA 0.376 4.496 4.120 -0.001 0.000 0.281 24 V C -0.324 175.673 176.094 -0.161 0.000 1.016 24 V CA -0.115 62.086 62.300 -0.166 0.000 0.832 24 V CB 1.272 33.015 31.823 -0.133 0.000 0.999 24 V HN 1.062 nan 8.190 nan 0.000 0.439 25 D N 4.643 124.911 120.400 -0.220 0.000 2.428 25 D HA 0.325 4.964 4.640 -0.001 0.000 0.221 25 D C -0.612 175.620 176.300 -0.114 0.000 1.123 25 D CA -0.282 53.635 54.000 -0.138 0.000 0.869 25 D CB 0.398 41.106 40.800 -0.153 0.000 1.032 25 D HN 0.266 nan 8.370 nan 0.000 0.506 26 F N 3.896 123.811 119.950 -0.058 0.000 2.444 26 F HA 0.290 4.817 4.527 -0.001 0.000 0.360 26 F C 0.928 176.718 175.800 -0.017 0.000 1.106 26 F CA -0.278 57.700 58.000 -0.036 0.000 1.170 26 F CB 0.377 39.336 39.000 -0.070 0.000 1.113 26 F HN 0.447 nan 8.300 nan 0.000 0.521 27 H N 1.077 120.136 119.070 -0.019 0.000 2.908 27 H HA 0.970 5.525 4.556 -0.001 0.000 0.350 27 H C -1.438 173.761 175.328 -0.215 0.000 1.217 27 H CA -1.512 54.459 56.048 -0.128 0.000 1.168 27 H CB 1.791 31.471 29.762 -0.135 0.000 1.891 27 H HN 0.623 nan 8.280 nan 0.000 0.566 28 A N 0.370 122.922 122.820 -0.447 0.000 2.594 28 A HA 0.234 4.553 4.320 -0.001 0.000 0.295 28 A C 0.034 177.291 177.584 -0.545 0.000 1.071 28 A CA -0.830 50.779 52.037 -0.713 0.000 0.685 28 A CB 1.764 19.900 19.000 -1.439 0.000 1.285 28 A HN 0.883 nan 8.150 nan 0.000 0.405 29 Q N 0.981 120.566 119.800 -0.359 0.000 2.124 29 Q HA -0.142 4.197 4.340 -0.001 0.000 0.202 29 Q C 1.353 177.296 176.000 -0.094 0.000 0.977 29 Q CA 2.253 57.979 55.803 -0.128 0.000 0.850 29 Q CB -0.158 28.582 28.738 0.003 0.000 0.901 29 Q HN 0.931 nan 8.270 nan 0.000 0.429 30 W N -0.276 121.040 121.300 0.026 0.000 2.848 30 W HA 0.139 4.799 4.660 -0.000 0.000 0.241 30 W C 0.154 176.689 176.519 0.026 0.000 1.289 30 W CA -0.558 56.800 57.345 0.022 0.000 1.396 30 W CB -0.753 28.715 29.460 0.013 0.000 1.138 30 W HN 0.067 nan 8.180 nan 0.000 0.677 31 C N 3.371 122.537 119.300 -0.223 0.000 2.239 31 C HA 0.599 5.059 4.460 -0.001 0.000 0.325 31 C C 2.128 177.092 174.990 -0.043 0.000 1.231 31 C CA 0.311 59.239 59.018 -0.149 0.000 1.652 31 C CB -0.006 27.467 27.740 -0.445 0.000 2.284 31 C HN 0.451 nan 8.230 nan 0.000 0.499 32 G N 6.387 115.209 108.800 0.037 0.000 2.459 32 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.217 32 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.217 32 G C -0.615 174.291 174.900 0.009 0.000 1.183 32 G CA 1.099 46.216 45.100 0.029 0.000 0.776 32 G HN 0.644 nan 8.290 nan 0.000 0.552 33 P HA -0.020 nan 4.420 nan 0.000 0.219 33 P C 1.783 179.079 177.300 -0.006 0.000 1.146 33 P CA 0.764 63.868 63.100 0.008 0.000 0.808 33 P CB -0.153 31.559 31.700 0.020 0.000 0.779 34 C N -0.459 118.826 119.300 -0.025 0.000 2.411 34 C HA -0.117 4.343 4.460 -0.001 0.000 0.279 34 C C 2.356 177.322 174.990 -0.040 0.000 1.288 34 C CA 0.895 59.893 59.018 -0.034 0.000 1.764 34 C CB -1.457 26.257 27.740 -0.044 0.000 1.974 34 C HN 0.300 nan 8.230 nan 0.000 0.498 35 K N 0.506 120.887 120.400 -0.031 0.000 2.209 35 K HA -0.071 4.249 4.320 -0.001 0.000 0.204 35 K C 1.668 178.251 176.600 -0.028 0.000 1.048 35 K CA 1.029 57.299 56.287 -0.029 0.000 0.940 35 K CB -0.055 32.435 32.500 -0.015 0.000 0.729 35 K HN 0.438 nan 8.250 nan 0.000 0.451 36 I N 0.091 120.648 120.570 -0.022 0.000 2.429 36 I HA -0.117 4.052 4.170 -0.001 0.000 0.247 36 I C 2.127 178.229 176.117 -0.026 0.000 1.099 36 I CA 0.673 61.960 61.300 -0.021 0.000 1.422 36 I CB -0.781 37.211 38.000 -0.014 0.000 1.112 36 I HN 0.119 nan 8.210 nan 0.000 0.430 37 L N 1.596 122.807 121.223 -0.019 0.000 1.988 37 L HA 0.027 4.366 4.340 -0.001 0.000 0.207 37 L C 2.422 179.273 176.870 -0.033 0.000 1.071 37 L CA 2.293 57.128 54.840 -0.008 0.000 0.744 37 L CB -1.407 40.668 42.059 0.028 0.000 0.893 37 L HN 0.227 nan 8.230 nan 0.000 0.433 38 G N 0.028 108.789 108.800 -0.065 0.000 2.719 38 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.219 38 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.219 38 G C -0.572 174.271 174.900 -0.094 0.000 1.234 38 G CA 1.273 46.305 45.100 -0.114 0.000 0.788 38 G HN 0.412 nan 8.290 nan 0.000 0.619 39 P HA -0.071 nan 4.420 nan 0.000 0.216 39 P C 1.850 179.122 177.300 -0.047 0.000 1.150 39 P CA 1.375 64.439 63.100 -0.060 0.000 0.837 39 P CB -0.105 31.567 31.700 -0.047 0.000 0.786 40 R N -0.407 120.068 120.500 -0.041 0.000 2.075 40 R HA -0.031 4.309 4.340 -0.001 0.000 0.232 40 R C 2.256 178.538 176.300 -0.031 0.000 1.126 40 R CA 0.918 56.997 56.100 -0.034 0.000 0.963 40 R CB -0.874 29.406 30.300 -0.033 0.000 0.858 40 R HN 0.153 nan 8.270 nan 0.000 0.435 41 L N 0.778 121.984 121.223 -0.028 0.000 2.141 41 L HA -0.128 4.211 4.340 -0.001 0.000 0.209 41 L C 1.801 178.652 176.870 -0.032 0.000 1.094 41 L CA 1.549 56.380 54.840 -0.016 0.000 0.763 41 L CB -0.222 41.834 42.059 -0.005 0.000 0.908 41 L HN 0.359 nan 8.230 nan 0.000 0.437 42 E N -0.169 119.999 120.200 -0.052 0.000 2.077 42 E HA -0.296 4.054 4.350 -0.001 0.000 0.193 42 E C 2.102 178.680 176.600 -0.037 0.000 0.989 42 E CA 1.311 57.678 56.400 -0.055 0.000 0.800 42 E CB 0.035 29.697 29.700 -0.063 0.000 0.746 42 E HN 0.342 nan 8.360 nan 0.000 0.452 43 K N 0.294 120.674 120.400 -0.033 0.000 2.009 43 K HA -0.183 4.136 4.320 -0.001 0.000 0.210 43 K C 2.067 178.647 176.600 -0.032 0.000 1.049 43 K CA 1.403 57.673 56.287 -0.028 0.000 0.929 43 K CB 0.042 32.526 32.500 -0.027 0.000 0.714 43 K HN 0.045 nan 8.250 nan 0.000 0.440 44 M N 0.678 120.262 119.600 -0.028 0.000 2.175 44 M HA -0.103 4.376 4.480 -0.001 0.000 0.264 44 M C 2.268 178.552 176.300 -0.027 0.000 1.063 44 M CA 0.954 56.238 55.300 -0.026 0.000 1.119 44 M CB -0.732 31.861 32.600 -0.010 0.000 1.377 44 M HN 0.005 nan 8.290 nan 0.000 0.415 45 V N 0.499 120.402 119.914 -0.018 0.000 2.427 45 V HA -0.187 3.932 4.120 -0.001 0.000 0.248 45 V C 2.665 178.739 176.094 -0.033 0.000 1.051 45 V CA 1.649 63.939 62.300 -0.017 0.000 1.048 45 V CB -1.156 30.657 31.823 -0.017 0.000 0.666 45 V HN 0.471 nan 8.190 nan 0.000 0.456 46 A N 1.111 123.911 122.820 -0.033 0.000 1.933 46 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 46 A C 2.149 179.680 177.584 -0.089 0.000 1.175 46 A CA 1.879 53.904 52.037 -0.020 0.000 0.628 46 A CB -0.405 18.595 19.000 -0.001 0.000 0.814 46 A HN 0.732 nan 8.150 nan 0.000 0.444 47 K N -0.762 119.542 120.400 -0.160 0.000 2.525 47 K HA 0.021 4.340 4.320 -0.001 0.000 0.192 47 K C 0.631 176.961 176.600 -0.450 0.000 1.029 47 K CA 0.601 56.672 56.287 -0.361 0.000 1.029 47 K CB 0.117 32.491 32.500 -0.210 0.000 0.814 47 K HN 0.259 nan 8.250 nan 0.000 0.503 48 Q N 0.881 120.539 119.800 -0.236 0.000 2.365 48 Q HA 0.002 4.341 4.340 -0.001 0.000 0.203 48 Q C -0.560 175.410 176.000 -0.051 0.000 0.929 48 Q CA 0.175 55.891 55.803 -0.146 0.000 0.948 48 Q CB -0.413 28.294 28.738 -0.052 0.000 1.043 48 Q HN 0.404 nan 8.270 nan 0.000 0.505 49 H N -0.013 119.062 119.070 0.008 0.000 2.677 49 H HA -0.174 4.381 4.556 -0.001 0.000 0.321 49 H C 1.214 176.547 175.328 0.009 0.000 1.171 49 H CA 1.086 57.139 56.048 0.007 0.000 1.139 49 H CB -1.977 27.787 29.762 0.005 0.000 1.515 49 H HN 0.547 nan 8.280 nan 0.000 0.423 50 G N -0.306 108.561 108.800 0.112 0.000 2.180 50 G HA2 -0.441 3.518 3.960 -0.001 0.000 0.263 50 G HA3 -0.441 3.518 3.960 -0.001 0.000 0.263 50 G C 1.321 176.250 174.900 0.050 0.000 0.989 50 G CA 1.041 46.183 45.100 0.070 0.000 0.692 50 G HN 0.581 nan 8.290 nan 0.000 0.526 51 K N -1.164 119.261 120.400 0.043 0.000 2.296 51 K HA 0.393 4.712 4.320 -0.001 0.000 0.200 51 K C 0.938 177.548 176.600 0.017 0.000 1.048 51 K CA 1.046 57.348 56.287 0.026 0.000 0.966 51 K CB 0.603 33.115 32.500 0.020 0.000 0.754 51 K HN 0.455 nan 8.250 nan 0.000 0.466 52 V N 0.471 120.396 119.914 0.019 0.000 3.049 52 V HA 0.463 4.583 4.120 -0.001 0.000 0.309 52 V C -1.519 174.589 176.094 0.024 0.000 1.148 52 V CA -0.947 61.363 62.300 0.017 0.000 0.990 52 V CB 2.192 34.023 31.823 0.013 0.000 1.039 52 V HN -0.066 nan 8.190 nan 0.000 0.430 53 V N 3.579 123.506 119.914 0.022 0.000 3.001 53 V HA 0.747 4.866 4.120 -0.001 0.000 0.314 53 V C -0.629 175.412 176.094 -0.088 0.000 1.099 53 V CA -0.847 61.463 62.300 0.017 0.000 0.989 53 V CB 2.009 33.923 31.823 0.152 0.000 1.040 53 V HN 1.073 nan 8.190 nan 0.000 0.434 54 M N 3.255 122.721 119.600 -0.225 0.000 2.243 54 M HA 0.832 5.311 4.480 -0.001 0.000 0.324 54 M C -0.545 175.329 176.300 -0.709 0.000 1.031 54 M CA -0.674 54.431 55.300 -0.326 0.000 0.949 54 M CB 1.609 34.073 32.600 -0.226 0.000 1.615 54 M HN 1.153 nan 8.290 nan 0.000 0.430 55 A N 5.779 128.218 122.820 -0.634 0.000 2.258 55 A HA 0.558 4.877 4.320 -0.001 0.000 0.316 55 A C -0.889 176.434 177.584 -0.436 0.000 1.279 55 A CA -0.743 50.835 52.037 -0.765 0.000 0.876 55 A CB 0.590 19.340 19.000 -0.417 0.000 1.170 55 A HN 0.865 nan 8.150 nan 0.000 0.520 56 K N 1.444 121.624 120.400 -0.367 0.000 2.205 56 K HA 0.527 4.846 4.320 -0.001 0.000 0.279 56 K C -1.028 175.476 176.600 -0.159 0.000 1.027 56 K CA -0.429 55.725 56.287 -0.222 0.000 0.932 56 K CB 1.787 34.159 32.500 -0.213 0.000 1.032 56 K HN 0.362 nan 8.250 nan 0.000 0.466 57 V N 2.740 122.543 119.914 -0.184 0.000 2.409 57 V HA 0.024 4.144 4.120 -0.001 0.000 0.290 57 V C -0.541 175.402 176.094 -0.251 0.000 1.017 57 V CA -0.977 61.107 62.300 -0.359 0.000 0.841 57 V CB 1.413 32.719 31.823 -0.862 0.000 1.003 57 V HN 0.722 nan 8.190 nan 0.000 0.426 58 D N 3.822 124.096 120.400 -0.211 0.000 2.346 58 D HA 0.114 4.753 4.640 -0.001 0.000 0.260 58 D C 1.012 177.292 176.300 -0.034 0.000 1.252 58 D CA 0.196 53.956 54.000 -0.399 0.000 0.895 58 D CB 1.162 41.840 40.800 -0.203 0.000 1.097 58 D HN 0.535 nan 8.370 nan 0.000 0.489 59 I N 3.256 123.797 120.570 -0.048 0.000 2.394 59 I HA -0.220 3.950 4.170 -0.001 0.000 0.251 59 I C 1.016 177.212 176.117 0.131 0.000 1.136 59 I CA 0.823 62.214 61.300 0.151 0.000 1.425 59 I CB 0.296 38.401 38.000 0.174 0.000 1.079 59 I HN 0.368 nan 8.210 nan 0.000 0.425 60 D N 0.291 120.744 120.400 0.088 0.000 2.264 60 D HA -0.181 4.459 4.640 -0.001 0.000 0.208 60 D C 1.255 177.569 176.300 0.024 0.000 0.966 60 D CA 1.092 55.152 54.000 0.101 0.000 0.864 60 D CB -0.098 40.794 40.800 0.153 0.000 0.933 60 D HN 0.369 nan 8.370 nan 0.000 0.499 61 D N -0.903 119.482 120.400 -0.024 0.000 2.349 61 D HA -0.039 4.601 4.640 -0.001 0.000 0.214 61 D C -0.014 175.955 176.300 -0.552 0.000 1.063 61 D CA 0.306 54.181 54.000 -0.208 0.000 0.847 61 D CB 0.207 40.891 40.800 -0.193 0.000 0.933 61 D HN 0.176 nan 8.370 nan 0.000 0.513 62 H N -0.504 118.579 119.070 0.022 0.000 2.825 62 H HA 0.156 4.712 4.556 -0.001 0.000 0.226 62 H C 0.891 176.255 175.328 0.060 0.000 1.414 62 H CA 0.014 56.080 56.048 0.030 0.000 1.198 62 H CB 0.372 30.140 29.762 0.010 0.000 2.013 62 H HN -0.062 nan 8.280 nan 0.000 0.530 63 T N 1.000 115.606 114.554 0.085 0.000 2.685 63 T HA -0.223 4.127 4.350 -0.001 0.000 0.268 63 T C 1.904 176.645 174.700 0.069 0.000 1.034 63 T CA 2.202 64.345 62.100 0.071 0.000 1.149 63 T CB -0.008 68.878 68.868 0.030 0.000 0.860 63 T HN 0.631 nan 8.240 nan 0.000 0.449 64 D N 1.445 121.881 120.400 0.060 0.000 2.104 64 D HA -0.109 4.531 4.640 -0.001 0.000 0.194 64 D C 2.000 178.323 176.300 0.039 0.000 0.994 64 D CA 0.957 54.980 54.000 0.037 0.000 0.830 64 D CB -0.809 40.009 40.800 0.030 0.000 0.959 64 D HN 0.235 nan 8.370 nan 0.000 0.452 65 L N 0.940 122.210 121.223 0.078 0.000 2.093 65 L HA 0.069 4.408 4.340 -0.001 0.000 0.208 65 L C 2.725 179.739 176.870 0.241 0.000 1.085 65 L CA 1.324 56.224 54.840 0.100 0.000 0.755 65 L CB -1.432 40.630 42.059 0.005 0.000 0.904 65 L HN 0.191 nan 8.230 nan 0.000 0.435 66 A N -0.647 122.287 122.820 0.190 0.000 1.930 66 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 66 A C 2.321 179.874 177.584 -0.051 0.000 1.175 66 A CA 1.418 53.437 52.037 -0.031 0.000 0.627 66 A CB -0.537 18.453 19.000 -0.016 0.000 0.815 66 A HN 0.370 nan 8.150 nan 0.000 0.443 67 I N -0.735 119.827 120.570 -0.014 0.000 2.286 67 I HA -0.215 3.955 4.170 -0.001 0.000 0.245 67 I C 2.493 178.569 176.117 -0.068 0.000 1.104 67 I CA 1.538 62.816 61.300 -0.037 0.000 1.397 67 I CB -0.314 37.670 38.000 -0.026 0.000 1.072 67 I HN 0.515 nan 8.210 nan 0.000 0.417 68 E N 0.923 121.069 120.200 -0.089 0.000 2.049 68 E HA -0.260 4.090 4.350 -0.001 0.000 0.198 68 E C 1.526 177.916 176.600 -0.350 0.000 1.007 68 E CA 1.825 58.082 56.400 -0.238 0.000 0.809 68 E CB -0.070 29.441 29.700 -0.315 0.000 0.749 68 E HN 0.534 nan 8.360 nan 0.000 0.450 69 Y N 0.297 120.567 120.300 -0.051 0.000 2.468 69 Y HA 0.197 4.747 4.550 -0.001 0.000 0.268 69 Y C -0.107 175.720 175.900 -0.122 0.000 1.177 69 Y CA 0.489 58.554 58.100 -0.058 0.000 1.265 69 Y CB 0.459 38.908 38.460 -0.019 0.000 1.103 69 Y HN 0.065 nan 8.280 nan 0.000 0.522 70 E N -1.073 119.107 120.200 -0.034 0.000 2.513 70 E HA -0.166 4.183 4.350 -0.001 0.000 0.257 70 E C -0.794 175.740 176.600 -0.109 0.000 1.098 70 E CA 0.140 56.504 56.400 -0.060 0.000 0.752 70 E CB -1.930 27.751 29.700 -0.032 0.000 1.324 70 E HN 0.050 nan 8.360 nan 0.000 0.403 71 V N 1.947 121.732 119.914 -0.216 0.000 2.415 71 V HA 0.068 4.187 4.120 -0.001 0.000 0.267 71 V C 1.438 177.431 176.094 -0.168 0.000 1.042 71 V CA 1.058 63.172 62.300 -0.311 0.000 1.000 71 V CB 1.257 32.643 31.823 -0.729 0.000 1.015 71 V HN 0.457 nan 8.190 nan 0.000 0.478 72 S N 3.034 118.674 115.700 -0.099 0.000 2.539 72 S HA 0.609 5.078 4.470 -0.001 0.000 0.221 72 S C 0.402 175.003 174.600 0.002 0.000 0.987 72 S CA 0.294 58.471 58.200 -0.038 0.000 0.929 72 S CB 0.556 63.741 63.200 -0.026 0.000 0.832 72 S HN 1.079 nan 8.310 nan 0.000 0.492 73 A N 0.935 123.749 122.820 -0.009 0.000 2.594 73 A HA 0.726 5.045 4.320 -0.001 0.000 0.295 73 A C -0.722 176.876 177.584 0.022 0.000 1.071 73 A CA -0.525 51.539 52.037 0.045 0.000 0.685 73 A CB 1.432 20.460 19.000 0.046 0.000 1.285 73 A HN 1.018 nan 8.150 nan 0.000 0.405 74 V N -0.897 119.051 119.914 0.057 0.000 2.769 74 V HA 0.880 5.000 4.120 -0.001 0.000 0.312 74 V C -2.781 173.317 176.094 0.008 0.000 1.058 74 V CA -2.339 59.961 62.300 0.001 0.000 0.952 74 V CB 1.163 32.928 31.823 -0.096 0.000 1.019 74 V HN 0.713 nan 8.190 nan 0.000 0.445 75 P HA 0.435 nan 4.420 nan 0.000 0.275 75 P C -0.436 176.852 177.300 -0.020 0.000 1.227 75 P CA 0.159 63.261 63.100 0.003 0.000 0.781 75 P CB 0.785 32.495 31.700 0.016 0.000 0.906 76 T N 1.573 116.107 114.554 -0.033 0.000 2.848 76 T HA 0.401 4.750 4.350 -0.001 0.000 0.285 76 T C -0.642 173.964 174.700 -0.157 0.000 0.995 76 T CA -0.405 61.622 62.100 -0.122 0.000 0.970 76 T CB 1.053 69.842 68.868 -0.133 0.000 0.976 76 T HN 0.035 nan 8.240 nan 0.000 0.441 77 V N 5.134 124.743 119.914 -0.509 0.000 2.384 77 V HA 0.515 4.635 4.120 -0.001 0.000 0.287 77 V C -0.452 175.447 176.094 -0.325 0.000 1.020 77 V CA -0.815 61.160 62.300 -0.542 0.000 0.850 77 V CB 1.350 32.510 31.823 -1.105 0.000 0.987 77 V HN 0.707 nan 8.190 nan 0.000 0.436 78 L N 4.450 125.638 121.223 -0.059 0.000 2.305 78 L HA 0.763 5.103 4.340 -0.001 0.000 0.284 78 L C 0.480 177.407 176.870 0.094 0.000 1.013 78 L CA -0.569 54.295 54.840 0.040 0.000 0.819 78 L CB 1.688 43.768 42.059 0.035 0.000 1.227 78 L HN 0.716 nan 8.230 nan 0.000 0.417 79 A N 5.827 128.763 122.820 0.192 0.000 2.366 79 A HA 0.789 5.108 4.320 -0.001 0.000 0.272 79 A C -0.213 177.393 177.584 0.036 0.000 1.135 79 A CA -0.184 51.919 52.037 0.112 0.000 0.804 79 A CB 0.468 19.458 19.000 -0.018 0.000 1.064 79 A HN 0.761 nan 8.150 nan 0.000 0.499 80 M N 2.112 121.716 119.600 0.006 0.000 2.386 80 M HA 0.380 4.859 4.480 -0.001 0.000 0.293 80 M C -0.934 175.363 176.300 -0.004 0.000 1.120 80 M CA -0.251 55.053 55.300 0.007 0.000 0.909 80 M CB 2.682 35.273 32.600 -0.013 0.000 1.661 80 M HN 0.636 nan 8.290 nan 0.000 0.452 81 K N 1.985 122.391 120.400 0.010 0.000 2.413 81 K HA 0.438 4.758 4.320 -0.001 0.000 0.257 81 K C -0.639 175.972 176.600 0.019 0.000 0.946 81 K CA -0.563 55.726 56.287 0.004 0.000 0.823 81 K CB 1.150 33.650 32.500 -0.000 0.000 1.109 81 K HN 0.756 nan 8.250 nan 0.000 0.427 82 N N 1.845 120.549 118.700 0.008 0.000 2.727 82 N HA -0.253 4.487 4.740 -0.001 0.000 0.249 82 N C 0.579 176.120 175.510 0.051 0.000 1.048 82 N CA 0.603 53.664 53.050 0.017 0.000 0.714 82 N CB -1.072 37.429 38.487 0.022 0.000 0.959 82 N HN 1.083 nan 8.380 nan 0.000 0.544 83 G N -1.433 107.400 108.800 0.054 0.000 2.189 83 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.267 83 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.267 83 G C -0.432 174.631 174.900 0.272 0.000 0.975 83 G CA 0.617 45.821 45.100 0.173 0.000 0.644 83 G HN 0.566 nan 8.290 nan 0.000 0.537 84 D N 0.387 120.888 120.400 0.168 0.000 2.198 84 D HA 0.464 5.103 4.640 -0.001 0.000 0.245 84 D C 0.545 176.928 176.300 0.137 0.000 1.079 84 D CA -0.344 53.757 54.000 0.169 0.000 0.854 84 D CB 2.022 42.883 40.800 0.103 0.000 1.148 84 D HN 0.077 nan 8.370 nan 0.000 0.456 85 V N 2.535 122.551 119.914 0.172 0.000 2.470 85 V HA 0.022 4.141 4.120 -0.001 0.000 0.276 85 V C 1.554 177.698 176.094 0.085 0.000 1.040 85 V CA -0.171 62.207 62.300 0.130 0.000 1.008 85 V CB 1.113 33.041 31.823 0.175 0.000 0.990 85 V HN 0.522 nan 8.190 nan 0.000 0.477 86 V N 0.062 120.006 119.914 0.051 0.000 3.661 86 V HA 0.494 4.614 4.120 -0.001 0.000 0.271 86 V C 0.244 176.349 176.094 0.018 0.000 1.315 86 V CA 0.476 62.790 62.300 0.023 0.000 1.072 86 V CB 0.557 32.375 31.823 -0.009 0.000 0.830 86 V HN 0.782 nan 8.190 nan 0.000 0.443 87 D N 0.048 120.477 120.400 0.048 0.000 2.683 87 D HA 0.508 5.147 4.640 -0.001 0.000 0.246 87 D C -1.325 175.124 176.300 0.248 0.000 1.238 87 D CA -0.287 53.778 54.000 0.108 0.000 0.759 87 D CB 2.473 43.245 40.800 -0.048 0.000 1.349 87 D HN 0.602 nan 8.370 nan 0.000 0.426 88 K N -0.375 120.223 120.400 0.331 0.000 2.571 88 K HA 0.780 5.099 4.320 -0.001 0.000 0.289 88 K C -1.390 175.377 176.600 0.277 0.000 1.028 88 K CA -0.978 55.460 56.287 0.252 0.000 0.895 88 K CB 1.872 34.424 32.500 0.087 0.000 1.534 88 K HN 0.319 nan 8.250 nan 0.000 0.421 89 F N -2.040 117.911 119.950 0.002 0.000 2.693 89 F HA 0.681 5.207 4.527 -0.001 0.000 0.309 89 F C -1.926 173.837 175.800 -0.061 0.000 1.129 89 F CA -1.143 56.823 58.000 -0.057 0.000 0.948 89 F CB 1.211 40.116 39.000 -0.157 0.000 1.315 89 F HN 0.205 nan 8.300 nan 0.000 0.447 90 V N 2.024 122.053 119.914 0.193 0.000 2.628 90 V HA 0.937 5.056 4.120 -0.001 0.000 0.306 90 V C 0.454 176.677 176.094 0.215 0.000 1.045 90 V CA 0.069 62.432 62.300 0.105 0.000 0.905 90 V CB 0.741 32.595 31.823 0.051 0.000 0.997 90 V HN 1.712 nan 8.190 nan 0.000 0.436 91 G N 3.804 112.704 108.800 0.166 0.000 2.627 91 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.214 91 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.214 91 G C -0.759 174.241 174.900 0.166 0.000 1.331 91 G CA -0.448 44.728 45.100 0.127 0.000 0.891 91 G HN 0.743 nan 8.290 nan 0.000 0.539 92 I N 1.161 121.769 120.570 0.064 0.000 2.472 92 I HA 0.421 4.590 4.170 -0.001 0.000 0.290 92 I C 0.425 176.483 176.117 -0.097 0.000 1.016 92 I CA -0.355 60.952 61.300 0.011 0.000 1.348 92 I CB 1.276 39.271 38.000 -0.008 0.000 1.417 92 I HN 0.258 nan 8.210 nan 0.000 0.521 93 K N 4.036 124.314 120.400 -0.203 0.000 2.318 93 K HA 0.349 4.668 4.320 -0.001 0.000 0.249 93 K C -1.059 175.430 176.600 -0.185 0.000 0.942 93 K CA -0.854 55.251 56.287 -0.303 0.000 0.808 93 K CB 1.889 33.999 32.500 -0.650 0.000 1.189 93 K HN 0.614 nan 8.250 nan 0.000 0.428 94 D N -0.119 120.193 120.400 -0.147 0.000 2.377 94 D HA 0.021 4.660 4.640 -0.001 0.000 0.245 94 D C 0.685 176.926 176.300 -0.098 0.000 1.196 94 D CA -0.068 53.873 54.000 -0.098 0.000 0.962 94 D CB 0.714 41.471 40.800 -0.072 0.000 1.127 94 D HN 0.456 nan 8.370 nan 0.000 0.471 95 E N -0.638 119.522 120.200 -0.066 0.000 2.110 95 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 95 E C 1.141 177.713 176.600 -0.047 0.000 0.988 95 E CA 1.221 57.589 56.400 -0.053 0.000 0.804 95 E CB -0.004 29.672 29.700 -0.038 0.000 0.745 95 E HN 0.467 nan 8.360 nan 0.000 0.458 96 D N 0.737 121.110 120.400 -0.045 0.000 2.117 96 D HA -0.147 4.492 4.640 -0.001 0.000 0.197 96 D C 1.936 178.212 176.300 -0.040 0.000 0.987 96 D CA 1.001 54.980 54.000 -0.035 0.000 0.829 96 D CB -0.199 40.582 40.800 -0.032 0.000 0.961 96 D HN 0.217 nan 8.370 nan 0.000 0.460 97 Q N -0.097 119.660 119.800 -0.072 0.000 2.124 97 Q HA -0.046 4.293 4.340 -0.001 0.000 0.202 97 Q C 2.411 178.358 176.000 -0.087 0.000 0.977 97 Q CA 0.676 56.420 55.803 -0.098 0.000 0.850 97 Q CB 0.027 28.658 28.738 -0.179 0.000 0.901 97 Q HN 0.313 nan 8.270 nan 0.000 0.429 98 L N -0.029 121.136 121.223 -0.097 0.000 2.131 98 L HA -0.141 4.198 4.340 -0.001 0.000 0.206 98 L C 2.386 179.294 176.870 0.063 0.000 1.087 98 L CA 0.845 55.658 54.840 -0.046 0.000 0.767 98 L CB -0.228 41.794 42.059 -0.062 0.000 0.917 98 L HN 0.211 nan 8.230 nan 0.000 0.441 99 E N 0.907 121.121 120.200 0.024 0.000 2.058 99 E HA -0.235 4.114 4.350 -0.001 0.000 0.194 99 E C 2.121 178.750 176.600 0.048 0.000 0.997 99 E CA 1.744 58.160 56.400 0.028 0.000 0.801 99 E CB -0.095 29.605 29.700 -0.000 0.000 0.746 99 E HN 0.356 nan 8.360 nan 0.000 0.450 100 A N -0.335 122.514 122.820 0.048 0.000 1.933 100 A HA -0.109 4.211 4.320 -0.001 0.000 0.218 100 A C 2.187 179.825 177.584 0.090 0.000 1.175 100 A CA 1.353 53.419 52.037 0.049 0.000 0.628 100 A CB -0.892 18.129 19.000 0.035 0.000 0.814 100 A HN 0.496 nan 8.150 nan 0.000 0.444 101 F N 0.409 120.352 119.950 -0.011 0.000 2.128 101 F HA -0.054 4.473 4.527 -0.001 0.000 0.295 101 F C 1.851 177.673 175.800 0.037 0.000 1.100 101 F CA 1.549 59.566 58.000 0.027 0.000 1.260 101 F CB -0.146 38.888 39.000 0.056 0.000 1.009 101 F HN 0.122 nan 8.300 nan 0.000 0.476 102 L N 0.121 121.464 121.223 0.201 0.000 2.093 102 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 102 L C 2.446 179.305 176.870 -0.018 0.000 1.085 102 L CA 1.365 56.253 54.840 0.080 0.000 0.755 102 L CB -0.642 41.483 42.059 0.110 0.000 0.904 102 L HN 0.084 nan 8.230 nan 0.000 0.435 103 K N 0.110 120.505 120.400 -0.008 0.000 2.097 103 K HA -0.190 4.129 4.320 -0.001 0.000 0.205 103 K C 2.204 178.775 176.600 -0.050 0.000 1.050 103 K CA 1.076 57.349 56.287 -0.023 0.000 0.938 103 K CB 0.067 32.561 32.500 -0.010 0.000 0.718 103 K HN 0.122 nan 8.250 nan 0.000 0.442 104 K N 0.790 121.143 120.400 -0.077 0.000 2.057 104 K HA -0.147 4.172 4.320 -0.001 0.000 0.206 104 K C 2.099 178.620 176.600 -0.132 0.000 1.050 104 K CA 0.852 57.079 56.287 -0.100 0.000 0.935 104 K CB -0.064 32.364 32.500 -0.120 0.000 0.715 104 K HN -0.008 nan 8.250 nan 0.000 0.439 105 L N 1.613 122.717 121.223 -0.199 0.000 2.042 105 L HA -0.151 4.188 4.340 -0.001 0.000 0.210 105 L C 1.877 178.689 176.870 -0.096 0.000 1.076 105 L CA 1.650 56.379 54.840 -0.185 0.000 0.749 105 L CB -0.289 41.628 42.059 -0.238 0.000 0.893 105 L HN 0.231 nan 8.230 nan 0.000 0.432 106 I N -0.792 119.736 120.570 -0.070 0.000 2.333 106 I HA -0.027 4.143 4.170 -0.001 0.000 0.246 106 I C 1.623 177.721 176.117 -0.032 0.000 1.106 106 I CA 0.618 61.894 61.300 -0.039 0.000 1.411 106 I CB -0.819 37.166 38.000 -0.025 0.000 1.082 106 I HN 0.365 nan 8.210 nan 0.000 0.420 107 G N 0.000 108.779 108.800 -0.035 0.000 5.446 107 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 107 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 107 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 107 G HN 0.000 nan 8.290 nan 0.000 0.925