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 6fiv_1_A DATA FIRST_RESID 5 DATA SEQUENCE GTTTTLEKRP EILIFVNGYP IKFLLDTGAD ITILNRRDFQ VKNSIENGRQ DATA SEQUENCE NMIGVGGGKR GTNYINVHLE IRDENYKTQC IFGNVCVLED NSLIVPLLGR DATA SEQUENCE DNMIKFNIRL VM 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 5 G C 0.000 174.908 174.900 0.014 0.000 0.946 5 G CA 0.000 45.111 45.100 0.019 0.000 0.502 6 T N 1.889 116.451 114.554 0.014 0.000 2.867 6 T HA 0.405 4.750 4.350 -0.008 0.000 0.290 6 T C -0.222 174.488 174.700 0.016 0.000 1.025 6 T CA 1.089 63.178 62.100 -0.018 0.000 1.146 6 T CB 0.082 68.933 68.868 -0.028 0.000 1.024 6 T HN 0.490 nan 8.240 nan 0.000 0.519 7 T N 4.294 118.839 114.554 -0.015 0.000 2.809 7 T HA 0.451 4.796 4.350 -0.008 0.000 0.284 7 T C -0.052 174.646 174.700 -0.002 0.000 0.992 7 T CA -0.615 61.489 62.100 0.007 0.000 0.957 7 T CB 1.293 70.162 68.868 0.001 0.000 0.942 7 T HN 0.500 nan 8.240 nan 0.000 0.439 8 T N 3.375 117.950 114.554 0.036 0.000 2.786 8 T HA 0.538 4.883 4.350 -0.008 0.000 0.283 8 T C 0.577 175.298 174.700 0.035 0.000 0.992 8 T CA -0.807 61.316 62.100 0.039 0.000 0.954 8 T CB 1.111 70.048 68.868 0.114 0.000 0.934 8 T HN 0.730 nan 8.240 nan 0.000 0.440 9 T N 1.033 115.599 114.554 0.020 0.000 2.847 9 T HA 0.545 4.890 4.350 -0.008 0.000 0.279 9 T C 0.685 175.400 174.700 0.024 0.000 0.984 9 T CA -0.898 61.213 62.100 0.018 0.000 0.988 9 T CB 0.637 69.510 68.868 0.009 0.000 1.040 9 T HN 0.425 nan 8.240 nan 0.000 0.528 10 L N 1.359 122.595 121.223 0.021 0.000 2.984 10 L HA 0.218 4.553 4.340 -0.008 0.000 0.246 10 L C 2.186 179.067 176.870 0.018 0.000 1.268 10 L CA -0.330 54.524 54.840 0.024 0.000 1.054 10 L CB -0.179 41.894 42.059 0.023 0.000 1.393 10 L HN 0.811 nan 8.230 nan 0.000 0.532 11 E N 0.995 121.204 120.200 0.015 0.000 2.274 11 E HA -0.124 4.221 4.350 -0.008 0.000 0.194 11 E C 0.104 176.712 176.600 0.013 0.000 0.996 11 E CA 0.682 57.089 56.400 0.011 0.000 0.840 11 E CB 0.013 29.718 29.700 0.008 0.000 0.772 11 E HN 0.403 nan 8.360 nan 0.000 0.491 12 K N 0.225 120.635 120.400 0.017 0.000 2.395 12 K HA 0.489 4.804 4.320 -0.008 0.000 0.245 12 K C -0.448 176.167 176.600 0.025 0.000 1.017 12 K CA -1.009 55.288 56.287 0.018 0.000 0.852 12 K CB 0.826 33.335 32.500 0.016 0.000 1.311 12 K HN -0.223 nan 8.250 nan 0.000 0.452 13 R N 1.491 122.006 120.500 0.025 0.000 2.538 13 R HA 0.100 4.435 4.340 -0.008 0.000 0.282 13 R C -1.915 174.411 176.300 0.043 0.000 1.009 13 R CA -1.171 54.947 56.100 0.030 0.000 1.063 13 R CB -0.352 29.964 30.300 0.027 0.000 0.945 13 R HN 0.512 nan 8.270 nan 0.000 0.414 14 P HA 0.094 nan 4.420 nan 0.000 0.277 14 P C -0.967 176.379 177.300 0.075 0.000 1.354 14 P CA 0.082 63.225 63.100 0.072 0.000 0.891 14 P CB 0.747 32.488 31.700 0.069 0.000 1.058 15 E N 2.762 123.016 120.200 0.090 0.000 2.249 15 E HA 0.698 5.043 4.350 -0.008 0.000 0.263 15 E C -0.571 176.096 176.600 0.112 0.000 0.950 15 E CA -1.107 55.344 56.400 0.086 0.000 0.827 15 E CB 2.431 32.169 29.700 0.064 0.000 1.220 15 E HN 0.365 nan 8.360 nan 0.000 0.411 16 I N 1.759 122.380 120.570 0.085 0.000 2.722 16 I HA 0.174 4.339 4.170 -0.008 0.000 0.292 16 I C -1.619 174.549 176.117 0.086 0.000 1.267 16 I CA -0.808 60.523 61.300 0.053 0.000 1.036 16 I CB 1.536 39.437 38.000 -0.165 0.000 1.281 16 I HN 0.344 nan 8.210 nan 0.000 0.423 17 L N 8.436 129.711 121.223 0.085 0.000 2.278 17 L HA 0.528 4.863 4.340 -0.008 0.000 0.287 17 L C -0.999 175.940 176.870 0.116 0.000 1.072 17 L CA 0.018 54.909 54.840 0.084 0.000 0.819 17 L CB 0.615 42.724 42.059 0.083 0.000 1.176 17 L HN 0.504 nan 8.230 nan 0.000 0.435 18 I N 4.857 125.528 120.570 0.169 0.000 2.498 18 I HA 0.250 4.415 4.170 -0.008 0.000 0.290 18 I C -0.774 175.470 176.117 0.212 0.000 1.032 18 I CA -0.631 60.799 61.300 0.217 0.000 1.073 18 I CB 2.085 40.227 38.000 0.236 0.000 1.251 18 I HN 0.330 nan 8.210 nan 0.000 0.426 19 F N 5.428 125.410 119.950 0.053 0.000 2.445 19 F HA 0.263 4.783 4.527 -0.010 0.000 0.359 19 F C 0.295 176.133 175.800 0.062 0.000 1.101 19 F CA -0.274 57.755 58.000 0.049 0.000 1.177 19 F CB 1.081 40.072 39.000 -0.015 0.000 1.110 19 F HN 0.028 nan 8.300 nan 0.000 0.522 20 V N 5.119 125.180 119.914 0.245 0.000 2.311 20 V HA 0.201 4.316 4.120 -0.008 0.000 0.275 20 V C -0.034 176.214 176.094 0.257 0.000 1.022 20 V CA -1.080 61.372 62.300 0.255 0.000 0.830 20 V CB 0.682 32.697 31.823 0.320 0.000 1.012 20 V HN 0.807 nan 8.190 nan 0.000 0.452 21 N N 4.391 123.235 118.700 0.240 0.000 2.716 21 N HA -0.226 4.510 4.740 -0.008 0.000 0.250 21 N C 1.205 176.925 175.510 0.351 0.000 1.033 21 N CA 1.579 54.782 53.050 0.255 0.000 0.727 21 N CB -1.036 37.506 38.487 0.091 0.000 0.950 21 N HN 1.441 nan 8.380 nan 0.000 0.541 22 G N -2.703 106.313 108.800 0.360 0.000 2.175 22 G HA2 -0.331 3.624 3.960 -0.008 0.000 0.244 22 G HA3 -0.331 3.624 3.960 -0.008 0.000 0.244 22 G C -0.397 174.637 174.900 0.223 0.000 0.982 22 G CA 0.368 45.653 45.100 0.309 0.000 0.641 22 G HN 0.423 nan 8.290 nan 0.000 0.527 23 Y N 1.078 121.450 120.300 0.120 0.000 2.393 23 Y HA 0.569 5.114 4.550 -0.008 0.000 0.341 23 Y C -2.032 173.628 175.900 -0.400 0.000 0.988 23 Y CA -2.714 55.331 58.100 -0.092 0.000 1.078 23 Y CB 2.224 40.636 38.460 -0.080 0.000 1.203 23 Y HN -0.044 nan 8.280 nan 0.000 0.453 24 P HA 0.214 nan 4.420 nan 0.000 0.282 24 P C -0.821 176.270 177.300 -0.347 0.000 1.274 24 P CA 0.268 62.861 63.100 -0.844 0.000 0.770 24 P CB 1.028 32.210 31.700 -0.864 0.000 0.867 25 I N 2.999 123.411 120.570 -0.262 0.000 2.466 25 I HA 0.336 4.501 4.170 -0.008 0.000 0.289 25 I C 0.443 176.411 176.117 -0.248 0.000 1.026 25 I CA -1.082 60.045 61.300 -0.288 0.000 1.078 25 I CB 2.106 39.846 38.000 -0.433 0.000 1.249 25 I HN 0.313 nan 8.210 nan 0.000 0.429 26 K N 5.736 125.992 120.400 -0.239 0.000 2.263 26 K HA 0.461 4.776 4.320 -0.008 0.000 0.282 26 K C -1.148 175.352 176.600 -0.165 0.000 1.089 26 K CA -0.166 56.052 56.287 -0.115 0.000 0.907 26 K CB 0.464 32.922 32.500 -0.071 0.000 1.148 26 K HN 0.232 nan 8.250 nan 0.000 0.470 27 F N 3.435 123.369 119.950 -0.027 0.000 2.377 27 F HA 0.288 4.809 4.527 -0.010 0.000 0.328 27 F C 0.144 175.933 175.800 -0.019 0.000 1.094 27 F CA -0.943 57.045 58.000 -0.020 0.000 1.093 27 F CB 0.842 39.830 39.000 -0.020 0.000 1.214 27 F HN 0.308 nan 8.300 nan 0.000 0.518 28 L N 3.869 125.210 121.223 0.198 0.000 2.313 28 L HA 0.331 4.666 4.340 -0.008 0.000 0.282 28 L C -0.696 176.235 176.870 0.102 0.000 1.092 28 L CA -0.067 54.842 54.840 0.116 0.000 0.831 28 L CB 0.188 42.295 42.059 0.080 0.000 1.159 28 L HN 0.393 nan 8.230 nan 0.000 0.442 29 L N 5.288 126.544 121.223 0.055 0.000 2.456 29 L HA 0.209 4.544 4.340 -0.008 0.000 0.277 29 L C -0.307 176.578 176.870 0.025 0.000 1.124 29 L CA 0.124 54.974 54.840 0.017 0.000 0.880 29 L CB 0.167 42.219 42.059 -0.011 0.000 1.192 29 L HN 0.600 nan 8.230 nan 0.000 0.463 30 D N 1.807 122.219 120.400 0.021 0.000 2.420 30 D HA 0.092 4.727 4.640 -0.008 0.000 0.255 30 D C 1.152 177.460 176.300 0.013 0.000 1.185 30 D CA -0.430 53.583 54.000 0.023 0.000 0.904 30 D CB 1.296 42.116 40.800 0.033 0.000 1.102 30 D HN 0.547 nan 8.370 nan 0.000 0.534 31 T N -0.283 114.278 114.554 0.012 0.000 3.098 31 T HA 0.027 4.372 4.350 -0.008 0.000 0.266 31 T C 1.559 176.264 174.700 0.007 0.000 1.145 31 T CA 0.666 62.771 62.100 0.008 0.000 1.092 31 T CB 0.082 68.956 68.868 0.011 0.000 0.908 31 T HN 0.301 nan 8.240 nan 0.000 0.526 32 G N 0.254 109.060 108.800 0.009 0.000 3.088 32 G HA2 0.545 4.500 3.960 -0.008 0.000 0.217 32 G HA3 0.545 4.500 3.960 -0.008 0.000 0.217 32 G C 0.358 175.263 174.900 0.007 0.000 1.159 32 G CA -0.010 45.095 45.100 0.008 0.000 0.760 32 G HN 0.779 nan 8.290 nan 0.000 0.550 33 A N 0.450 123.274 122.820 0.007 0.000 2.271 33 A HA 0.526 4.841 4.320 -0.008 0.000 0.317 33 A C 0.638 178.221 177.584 -0.001 0.000 1.245 33 A CA -0.497 51.543 52.037 0.006 0.000 0.857 33 A CB 0.833 19.841 19.000 0.013 0.000 1.175 33 A HN 0.049 nan 8.150 nan 0.000 0.512 34 D N 1.250 121.648 120.400 -0.003 0.000 2.219 34 D HA -0.025 4.610 4.640 -0.008 0.000 0.205 34 D C 0.728 177.019 176.300 -0.014 0.000 0.970 34 D CA 1.735 55.730 54.000 -0.009 0.000 0.851 34 D CB 0.007 40.802 40.800 -0.008 0.000 0.943 34 D HN 0.750 nan 8.370 nan 0.000 0.488 35 I N -3.082 117.480 120.570 -0.012 0.000 2.828 35 I HA 0.332 4.497 4.170 -0.008 0.000 0.302 35 I C -0.463 175.647 176.117 -0.012 0.000 1.101 35 I CA -0.945 60.345 61.300 -0.017 0.000 1.031 35 I CB 2.287 40.279 38.000 -0.015 0.000 1.231 35 I HN -0.461 nan 8.210 nan 0.000 0.427 36 T N 5.945 120.485 114.554 -0.023 0.000 2.761 36 T HA 0.587 4.932 4.350 -0.008 0.000 0.296 36 T C -0.089 174.630 174.700 0.031 0.000 0.934 36 T CA -0.035 62.058 62.100 -0.011 0.000 1.091 36 T CB 0.047 68.868 68.868 -0.077 0.000 0.896 36 T HN 0.550 nan 8.240 nan 0.000 0.515 37 I N 2.376 122.995 120.570 0.082 0.000 2.689 37 I HA 0.886 5.051 4.170 -0.008 0.000 0.299 37 I C -0.935 175.242 176.117 0.100 0.000 1.059 37 I CA -1.504 59.831 61.300 0.059 0.000 1.055 37 I CB 2.061 40.080 38.000 0.032 0.000 1.243 37 I HN 0.605 nan 8.210 nan 0.000 0.425 38 L N 1.366 122.610 121.223 0.035 0.000 2.568 38 L HA 0.672 5.007 4.340 -0.008 0.000 0.257 38 L C -1.411 175.445 176.870 -0.024 0.000 1.024 38 L CA -0.910 53.932 54.840 0.004 0.000 0.854 38 L CB 2.033 44.098 42.059 0.009 0.000 1.460 38 L HN 0.551 nan 8.230 nan 0.000 0.409 39 N N 0.959 119.642 118.700 -0.028 0.000 2.503 39 N HA 0.170 4.905 4.740 -0.008 0.000 0.267 39 N C 0.602 176.121 175.510 0.015 0.000 1.214 39 N CA -0.428 52.615 53.050 -0.011 0.000 0.959 39 N CB 1.557 40.032 38.487 -0.019 0.000 1.142 39 N HN 0.700 nan 8.380 nan 0.000 0.455 40 R N 2.228 122.747 120.500 0.031 0.000 2.105 40 R HA -0.143 4.192 4.340 -0.008 0.000 0.239 40 R C 1.842 178.176 176.300 0.056 0.000 1.135 40 R CA 1.750 57.892 56.100 0.070 0.000 0.967 40 R CB -0.203 30.136 30.300 0.066 0.000 0.861 40 R HN 0.694 nan 8.270 nan 0.000 0.442 41 R N -0.629 119.879 120.500 0.014 0.000 2.237 41 R HA -0.019 4.316 4.340 -0.008 0.000 0.219 41 R C 0.511 176.786 176.300 -0.042 0.000 1.080 41 R CA 1.550 57.640 56.100 -0.017 0.000 0.995 41 R CB -0.202 30.085 30.300 -0.021 0.000 0.875 41 R HN 0.205 nan 8.270 nan 0.000 0.462 42 D N 0.001 120.387 120.400 -0.023 0.000 2.350 42 D HA 0.006 4.641 4.640 -0.008 0.000 0.213 42 D C -0.566 175.719 176.300 -0.025 0.000 1.031 42 D CA 0.389 54.360 54.000 -0.048 0.000 0.861 42 D CB 0.126 40.891 40.800 -0.058 0.000 0.926 42 D HN 0.104 nan 8.370 nan 0.000 0.520 43 F N 2.738 122.585 119.950 -0.171 0.000 2.404 43 F HA 0.236 4.757 4.527 -0.009 0.000 0.354 43 F C -0.340 175.308 175.800 -0.254 0.000 1.122 43 F CA -0.878 57.007 58.000 -0.192 0.000 1.080 43 F CB 0.897 39.800 39.000 -0.162 0.000 1.131 43 F HN -0.321 nan 8.300 nan 0.000 0.471 44 Q N 6.259 125.499 119.800 -0.934 0.000 2.368 44 Q HA 0.246 4.581 4.340 -0.008 0.000 0.256 44 Q C 0.912 176.251 176.000 -1.102 0.000 0.980 44 Q CA -0.337 54.950 55.803 -0.859 0.000 0.887 44 Q CB 1.660 29.959 28.738 -0.732 0.000 1.221 44 Q HN 0.647 nan 8.270 nan 0.000 0.458 45 V N 2.305 121.700 119.914 -0.864 0.000 2.343 45 V HA -0.288 3.827 4.120 -0.008 0.000 0.247 45 V C 1.280 177.170 176.094 -0.340 0.000 1.051 45 V CA 1.840 63.708 62.300 -0.720 0.000 1.036 45 V CB -0.696 30.950 31.823 -0.295 0.000 0.654 45 V HN 0.895 nan 8.190 nan 0.000 0.451 46 K N -1.028 119.246 120.400 -0.209 0.000 1.699 46 K HA -0.364 3.952 4.320 -0.008 0.000 0.127 46 K C 1.211 177.810 176.600 -0.003 0.000 1.157 46 K CA 2.001 58.247 56.287 -0.067 0.000 0.341 46 K CB -1.315 31.170 32.500 -0.026 0.000 0.645 46 K HN 0.311 nan 8.250 nan 0.000 0.848 47 N N 0.191 118.916 118.700 0.042 0.000 2.409 47 N HA 0.090 4.825 4.740 -0.008 0.000 0.179 47 N C -0.504 175.077 175.510 0.118 0.000 1.032 47 N CA 0.922 54.017 53.050 0.075 0.000 0.898 47 N CB 0.126 38.666 38.487 0.088 0.000 0.971 47 N HN 0.343 nan 8.380 nan 0.000 0.441 48 S N 0.187 115.977 115.700 0.150 0.000 2.560 48 S HA 0.069 4.534 4.470 -0.008 0.000 0.276 48 S C 0.372 175.152 174.600 0.299 0.000 1.350 48 S CA 0.052 58.403 58.200 0.251 0.000 1.024 48 S CB 0.621 64.019 63.200 0.329 0.000 0.864 48 S HN 0.129 nan 8.310 nan 0.000 0.536 49 I N 1.639 122.403 120.570 0.324 0.000 2.354 49 I HA 0.188 4.353 4.170 -0.008 0.000 0.286 49 I C 0.580 176.810 176.117 0.188 0.000 1.007 49 I CA -0.225 61.212 61.300 0.230 0.000 1.167 49 I CB 1.024 39.101 38.000 0.129 0.000 1.320 49 I HN 0.587 nan 8.210 nan 0.000 0.458 50 E N 6.508 126.736 120.200 0.047 0.000 2.452 50 E HA -0.052 4.293 4.350 -0.008 0.000 0.261 50 E C -0.243 176.234 176.600 -0.206 0.000 0.987 50 E CA 0.470 56.643 56.400 -0.378 0.000 0.926 50 E CB 0.604 30.106 29.700 -0.330 0.000 0.934 50 E HN 0.620 nan 8.360 nan 0.000 0.452 51 N N 2.806 121.356 118.700 -0.250 0.000 2.466 51 N HA 0.157 4.892 4.740 -0.008 0.000 0.272 51 N C -0.344 175.096 175.510 -0.116 0.000 1.455 51 N CA 0.503 53.477 53.050 -0.127 0.000 0.875 51 N CB 0.383 38.822 38.487 -0.079 0.000 1.372 51 N HN 0.717 nan 8.380 nan 0.000 0.492 52 G N 1.304 110.025 108.800 -0.131 0.000 2.712 52 G HA2 -0.180 3.775 3.960 -0.008 0.000 0.683 52 G HA3 -0.180 3.775 3.960 -0.008 0.000 0.683 52 G C -1.134 173.708 174.900 -0.096 0.000 1.320 52 G CA -0.856 44.188 45.100 -0.093 0.000 0.847 52 G HN 0.206 nan 8.290 nan 0.000 0.553 53 R N -0.104 120.356 120.500 -0.066 0.000 2.573 53 R HA 0.708 5.043 4.340 -0.008 0.000 0.272 53 R C 0.018 176.294 176.300 -0.041 0.000 1.009 53 R CA -0.654 55.414 56.100 -0.054 0.000 1.059 53 R CB 1.533 31.810 30.300 -0.038 0.000 1.112 53 R HN 0.729 nan 8.270 nan 0.000 0.517 54 Q N 0.835 120.614 119.800 -0.034 0.000 2.356 54 Q HA 0.340 4.675 4.340 -0.008 0.000 0.270 54 Q C -1.446 174.543 176.000 -0.018 0.000 1.058 54 Q CA -0.506 55.281 55.803 -0.026 0.000 0.802 54 Q CB 1.795 30.517 28.738 -0.026 0.000 1.303 54 Q HN 0.431 nan 8.270 nan 0.000 0.444 55 N N 2.175 120.867 118.700 -0.014 0.000 2.473 55 N HA 0.660 5.395 4.740 -0.008 0.000 0.291 55 N C -0.898 174.607 175.510 -0.009 0.000 1.083 55 N CA -0.378 52.666 53.050 -0.010 0.000 0.951 55 N CB 1.010 39.492 38.487 -0.009 0.000 1.164 55 N HN 0.605 nan 8.380 nan 0.000 0.480 56 M N 0.071 119.667 119.600 -0.006 0.000 2.619 56 M HA 0.636 5.111 4.480 -0.008 0.000 0.297 56 M C -1.619 174.680 176.300 -0.003 0.000 1.229 56 M CA -0.858 54.439 55.300 -0.004 0.000 0.860 56 M CB 1.848 34.446 32.600 -0.003 0.000 1.741 56 M HN 0.116 nan 8.290 nan 0.000 0.462 57 I N 1.189 121.758 120.570 -0.002 0.000 2.545 57 I HA 0.851 5.016 4.170 -0.008 0.000 0.292 57 I C 0.141 176.258 176.117 0.001 0.000 1.040 57 I CA -0.266 61.034 61.300 -0.001 0.000 1.068 57 I CB 1.615 39.615 38.000 -0.001 0.000 1.251 57 I HN 1.008 nan 8.210 nan 0.000 0.424 58 G N 3.854 112.656 108.800 0.002 0.000 2.949 58 G HA2 0.491 4.446 3.960 -0.008 0.000 0.285 58 G HA3 0.491 4.446 3.960 -0.008 0.000 0.285 58 G C 0.280 175.181 174.900 0.003 0.000 1.395 58 G CA -0.361 44.741 45.100 0.003 0.000 0.901 58 G HN 0.283 nan 8.290 nan 0.000 0.519 59 V N 0.540 120.456 119.914 0.004 0.000 2.515 59 V HA -0.001 4.114 4.120 -0.008 0.000 0.250 59 V C 2.695 178.790 176.094 0.002 0.000 1.058 59 V CA 2.836 65.138 62.300 0.003 0.000 1.064 59 V CB -0.236 31.590 31.823 0.004 0.000 0.675 59 V HN 0.852 nan 8.190 nan 0.000 0.461 60 G N -1.655 107.146 108.800 0.002 0.000 2.551 60 G HA2 0.437 4.392 3.960 -0.008 0.000 0.216 60 G HA3 0.437 4.392 3.960 -0.008 0.000 0.216 60 G C 0.647 175.548 174.900 0.001 0.000 1.137 60 G CA 0.921 46.022 45.100 0.002 0.000 0.798 60 G HN 0.901 nan 8.290 nan 0.000 0.536 61 G N -1.805 106.995 108.800 0.001 0.000 2.332 61 G HA2 0.489 4.444 3.960 -0.008 0.000 0.265 61 G HA3 0.489 4.444 3.960 -0.008 0.000 0.265 61 G C -0.180 174.720 174.900 0.000 0.000 1.329 61 G CA -0.054 45.046 45.100 0.000 0.000 0.949 61 G HN 0.793 nan 8.290 nan 0.000 0.476 62 G N -0.599 108.201 108.800 -0.000 0.000 2.477 62 G HA2 0.632 4.587 3.960 -0.008 0.000 0.304 62 G HA3 0.632 4.587 3.960 -0.008 0.000 0.304 62 G C -0.743 174.157 174.900 -0.001 0.000 1.175 62 G CA -0.213 44.886 45.100 -0.001 0.000 0.907 62 G HN 0.470 nan 8.290 nan 0.000 0.509 63 K N -0.286 120.113 120.400 -0.001 0.000 2.509 63 K HA 0.469 4.784 4.320 -0.008 0.000 0.266 63 K C -0.885 175.713 176.600 -0.003 0.000 0.987 63 K CA -0.820 55.467 56.287 -0.001 0.000 0.868 63 K CB 2.861 35.361 32.500 -0.000 0.000 1.421 63 K HN 0.523 nan 8.250 nan 0.000 0.444 64 R N -0.086 120.412 120.500 -0.003 0.000 2.740 64 R HA 0.704 5.039 4.340 -0.008 0.000 0.282 64 R C -0.488 175.809 176.300 -0.004 0.000 0.969 64 R CA -0.548 55.548 56.100 -0.006 0.000 0.918 64 R CB 1.913 32.209 30.300 -0.007 0.000 1.175 64 R HN 0.825 nan 8.270 nan 0.000 0.464 65 G N 0.049 108.844 108.800 -0.009 0.000 2.818 65 G HA2 0.411 4.366 3.960 -0.008 0.000 0.286 65 G HA3 0.411 4.366 3.960 -0.008 0.000 0.286 65 G C -1.363 173.526 174.900 -0.019 0.000 1.364 65 G CA -0.282 44.814 45.100 -0.007 0.000 0.938 65 G HN 0.400 nan 8.290 nan 0.000 0.490 66 T N 1.932 116.478 114.554 -0.014 0.000 2.772 66 T HA 0.361 4.706 4.350 -0.008 0.000 0.288 66 T C -0.220 174.422 174.700 -0.097 0.000 0.994 66 T CA -0.616 61.446 62.100 -0.063 0.000 0.951 66 T CB 0.734 69.583 68.868 -0.032 0.000 0.933 66 T HN 0.363 nan 8.240 nan 0.000 0.447 67 N N 2.564 121.174 118.700 -0.151 0.000 2.520 67 N HA 0.284 5.019 4.740 -0.008 0.000 0.273 67 N C -1.072 174.289 175.510 -0.248 0.000 1.155 67 N CA 0.092 53.068 53.050 -0.122 0.000 0.967 67 N CB 0.519 38.953 38.487 -0.088 0.000 1.092 67 N HN 0.540 nan 8.380 nan 0.000 0.457 68 Y N 0.614 120.885 120.300 -0.049 0.000 2.442 68 Y HA 0.479 5.025 4.550 -0.008 0.000 0.344 68 Y C 0.525 176.448 175.900 0.038 0.000 0.976 68 Y CA -1.067 57.045 58.100 0.020 0.000 1.040 68 Y CB 1.323 39.825 38.460 0.070 0.000 1.228 68 Y HN 0.369 nan 8.280 nan 0.000 0.451 69 I N -0.842 119.858 120.570 0.217 0.000 3.023 69 I HA 0.685 4.850 4.170 -0.008 0.000 0.312 69 I C 0.114 176.356 176.117 0.209 0.000 1.056 69 I CA -1.219 60.178 61.300 0.161 0.000 1.033 69 I CB 1.814 39.868 38.000 0.092 0.000 1.233 69 I HN 0.701 nan 8.210 nan 0.000 0.462 70 N N 1.148 119.967 118.700 0.198 0.000 2.783 70 N HA -0.132 4.603 4.740 -0.008 0.000 0.247 70 N C -1.411 174.310 175.510 0.353 0.000 1.089 70 N CA 0.688 53.892 53.050 0.256 0.000 0.690 70 N CB -0.987 37.600 38.487 0.166 0.000 0.991 70 N HN 0.540 nan 8.380 nan 0.000 0.552 71 V N 1.630 121.738 119.914 0.324 0.000 2.407 71 V HA 0.191 4.306 4.120 -0.008 0.000 0.278 71 V C 0.738 176.986 176.094 0.256 0.000 1.037 71 V CA -0.693 61.796 62.300 0.316 0.000 0.900 71 V CB 1.353 33.349 31.823 0.288 0.000 0.983 71 V HN 0.371 nan 8.190 nan 0.000 0.459 72 H N 6.160 125.289 119.070 0.098 0.000 2.878 72 H HA 0.417 4.968 4.556 -0.008 0.000 0.290 72 H C -1.111 174.157 175.328 -0.100 0.000 1.065 72 H CA -0.464 55.464 56.048 -0.200 0.000 1.477 72 H CB 0.523 30.232 29.762 -0.090 0.000 1.484 72 H HN 0.470 nan 8.280 nan 0.000 0.504 73 L N 5.611 126.583 121.223 -0.418 0.000 2.343 73 L HA 0.303 4.638 4.340 -0.008 0.000 0.278 73 L C -0.429 176.327 176.870 -0.191 0.000 0.996 73 L CA -0.397 54.331 54.840 -0.188 0.000 0.831 73 L CB 1.996 44.050 42.059 -0.009 0.000 1.232 73 L HN 0.666 nan 8.230 nan 0.000 0.413 74 E N 4.213 124.331 120.200 -0.137 0.000 2.244 74 E HA 0.414 4.759 4.350 -0.008 0.000 0.260 74 E C -1.032 175.564 176.600 -0.006 0.000 0.884 74 E CA -0.672 55.665 56.400 -0.106 0.000 0.777 74 E CB 1.743 31.301 29.700 -0.236 0.000 1.197 74 E HN 0.506 nan 8.360 nan 0.000 0.416 75 I N 4.363 124.880 120.570 -0.088 0.000 2.533 75 I HA 0.129 4.294 4.170 -0.008 0.000 0.284 75 I C 0.485 176.589 176.117 -0.022 0.000 1.109 75 I CA 0.249 61.466 61.300 -0.139 0.000 1.412 75 I CB 0.368 38.148 38.000 -0.366 0.000 1.396 75 I HN 0.373 nan 8.210 nan 0.000 0.543 76 R N 5.121 125.671 120.500 0.083 0.000 2.644 76 R HA 0.251 4.586 4.340 -0.008 0.000 0.271 76 R C -1.298 175.081 176.300 0.132 0.000 1.687 76 R CA -0.403 55.751 56.100 0.090 0.000 1.655 76 R CB 0.686 31.030 30.300 0.074 0.000 1.285 76 R HN 0.554 nan 8.270 nan 0.000 0.643 77 D N 0.886 121.348 120.400 0.103 0.000 2.696 77 D HA 0.127 4.762 4.640 -0.008 0.000 0.251 77 D C 0.721 177.081 176.300 0.101 0.000 1.188 77 D CA -0.279 53.801 54.000 0.134 0.000 0.876 77 D CB 1.570 42.501 40.800 0.217 0.000 1.334 77 D HN 0.202 nan 8.370 nan 0.000 0.540 78 E N 2.087 122.321 120.200 0.056 0.000 2.171 78 E HA -0.213 4.132 4.350 -0.008 0.000 0.197 78 E C 0.632 177.206 176.600 -0.044 0.000 0.997 78 E CA 1.169 57.574 56.400 0.008 0.000 0.810 78 E CB 0.066 29.766 29.700 0.000 0.000 0.738 78 E HN 0.441 nan 8.360 nan 0.000 0.467 79 N N -1.038 117.606 118.700 -0.093 0.000 2.398 79 N HA 0.024 4.760 4.740 -0.008 0.000 0.188 79 N C -0.656 174.521 175.510 -0.556 0.000 1.122 79 N CA 0.291 53.147 53.050 -0.324 0.000 0.866 79 N CB 0.321 38.543 38.487 -0.441 0.000 0.970 79 N HN 0.063 nan 8.380 nan 0.000 0.462 80 Y N 0.080 120.357 120.300 -0.037 0.000 2.576 80 Y HA 0.279 4.829 4.550 -0.001 0.000 0.346 80 Y C -0.100 175.767 175.900 -0.054 0.000 1.018 80 Y CA -1.591 56.476 58.100 -0.055 0.000 1.050 80 Y CB 1.032 39.437 38.460 -0.092 0.000 1.280 80 Y HN -0.241 nan 8.280 nan 0.000 0.474 81 K N 0.617 121.092 120.400 0.126 0.000 2.298 81 K HA 0.304 4.619 4.320 -0.008 0.000 0.280 81 K C -0.658 175.957 176.600 0.025 0.000 1.032 81 K CA -0.329 55.990 56.287 0.053 0.000 0.958 81 K CB 0.613 33.139 32.500 0.044 0.000 0.978 81 K HN 0.622 nan 8.250 nan 0.000 0.472 82 T N 4.439 118.999 114.554 0.010 0.000 2.871 82 T HA 0.004 4.349 4.350 -0.008 0.000 0.296 82 T C -0.470 174.230 174.700 -0.000 0.000 0.998 82 T CA 0.208 62.302 62.100 -0.011 0.000 1.162 82 T CB 0.205 69.067 68.868 -0.011 0.000 0.947 82 T HN 0.594 nan 8.240 nan 0.000 0.536 83 Q N 0.809 120.603 119.800 -0.009 0.000 2.379 83 Q HA 0.532 4.867 4.340 -0.008 0.000 0.278 83 Q C -1.250 174.822 176.000 0.118 0.000 1.068 83 Q CA -0.803 55.047 55.803 0.079 0.000 0.816 83 Q CB 2.460 31.296 28.738 0.164 0.000 1.387 83 Q HN 0.697 nan 8.270 nan 0.000 0.413 84 C N 3.628 123.007 119.300 0.132 0.000 2.319 84 C HA 0.864 5.319 4.460 -0.008 0.000 0.323 84 C C -0.674 174.353 174.990 0.062 0.000 1.277 84 C CA -0.302 58.761 59.018 0.075 0.000 1.517 84 C CB -0.843 26.957 27.740 0.101 0.000 2.206 84 C HN 0.782 nan 8.230 nan 0.000 0.486 85 I N 1.572 122.101 120.570 -0.067 0.000 3.074 85 I HA 0.754 4.919 4.170 -0.008 0.000 0.310 85 I C -1.571 174.393 176.117 -0.256 0.000 1.153 85 I CA -0.906 60.332 61.300 -0.104 0.000 0.993 85 I CB 1.956 39.791 38.000 -0.275 0.000 1.237 85 I HN 0.401 nan 8.210 nan 0.000 0.443 86 F N 1.661 121.632 119.950 0.035 0.000 2.436 86 F HA 0.856 5.379 4.527 -0.007 0.000 0.340 86 F C 0.763 176.561 175.800 -0.003 0.000 1.113 86 F CA -0.033 58.008 58.000 0.070 0.000 1.022 86 F CB 1.835 40.883 39.000 0.080 0.000 1.128 86 F HN 0.795 nan 8.300 nan 0.000 0.466 87 G N 2.005 110.872 108.800 0.113 0.000 2.947 87 G HA2 0.390 4.345 3.960 -0.008 0.000 0.293 87 G HA3 0.390 4.345 3.960 -0.008 0.000 0.293 87 G C -1.494 173.443 174.900 0.062 0.000 1.243 87 G CA -0.942 44.174 45.100 0.027 0.000 0.802 87 G HN 0.388 nan 8.290 nan 0.000 0.560 88 N N -0.239 118.469 118.700 0.013 0.000 2.384 88 N HA 0.656 5.391 4.740 -0.008 0.000 0.301 88 N C -0.459 175.052 175.510 0.002 0.000 1.133 88 N CA -0.394 52.673 53.050 0.029 0.000 0.853 88 N CB 2.267 40.760 38.487 0.010 0.000 1.241 88 N HN 0.866 nan 8.380 nan 0.000 0.502 89 V N -2.688 117.229 119.914 0.006 0.000 3.007 89 V HA 0.659 4.774 4.120 -0.008 0.000 0.311 89 V C -0.797 175.266 176.094 -0.052 0.000 1.120 89 V CA -0.897 61.371 62.300 -0.052 0.000 0.980 89 V CB 1.566 33.300 31.823 -0.148 0.000 1.033 89 V HN 0.804 nan 8.190 nan 0.000 0.429 90 C N 3.684 122.951 119.300 -0.055 0.000 2.340 90 C HA 0.835 5.290 4.460 -0.008 0.000 0.323 90 C C -0.257 174.699 174.990 -0.056 0.000 1.260 90 C CA -0.104 58.891 59.018 -0.039 0.000 1.464 90 C CB 0.264 27.991 27.740 -0.022 0.000 2.156 90 C HN 0.948 nan 8.230 nan 0.000 0.476 91 V N 7.158 127.045 119.914 -0.045 0.000 2.427 91 V HA 0.428 4.543 4.120 -0.008 0.000 0.286 91 V C -0.286 175.810 176.094 0.003 0.000 1.034 91 V CA -0.432 61.840 62.300 -0.046 0.000 0.893 91 V CB 1.521 33.325 31.823 -0.033 0.000 0.982 91 V HN 0.703 nan 8.190 nan 0.000 0.452 92 L N 5.075 126.299 121.223 0.001 0.000 2.261 92 L HA 0.390 4.725 4.340 -0.008 0.000 0.289 92 L C 1.429 178.311 176.870 0.019 0.000 1.059 92 L CA 0.323 55.168 54.840 0.009 0.000 0.816 92 L CB 0.988 43.049 42.059 0.003 0.000 1.191 92 L HN 0.585 nan 8.230 nan 0.000 0.431 93 E N 1.513 121.729 120.200 0.027 0.000 2.478 93 E HA -0.145 4.200 4.350 -0.008 0.000 0.198 93 E C 0.673 177.285 176.600 0.020 0.000 1.046 93 E CA 0.621 57.040 56.400 0.032 0.000 0.870 93 E CB 0.069 29.790 29.700 0.035 0.000 0.818 93 E HN 0.733 nan 8.360 nan 0.000 0.527 94 D N -0.211 120.196 120.400 0.012 0.000 2.349 94 D HA -0.066 4.569 4.640 -0.008 0.000 0.214 94 D C 0.026 176.329 176.300 0.004 0.000 1.063 94 D CA -0.235 53.769 54.000 0.008 0.000 0.847 94 D CB -0.263 40.540 40.800 0.005 0.000 0.933 94 D HN -0.196 nan 8.370 nan 0.000 0.513 95 N N 0.198 118.900 118.700 0.004 0.000 2.727 95 N HA -0.182 4.553 4.740 -0.008 0.000 0.249 95 N C 0.329 175.835 175.510 -0.006 0.000 1.048 95 N CA 1.042 54.091 53.050 -0.002 0.000 0.714 95 N CB -1.733 36.752 38.487 -0.003 0.000 0.959 95 N HN 0.513 nan 8.380 nan 0.000 0.544 96 S N -1.911 113.786 115.700 -0.004 0.000 2.556 96 S HA 0.203 4.668 4.470 -0.008 0.000 0.216 96 S C 0.848 175.443 174.600 -0.007 0.000 0.970 96 S CA -0.439 57.758 58.200 -0.005 0.000 0.912 96 S CB 0.657 63.855 63.200 -0.002 0.000 0.790 96 S HN 0.326 nan 8.310 nan 0.000 0.504 97 L N 1.774 122.991 121.223 -0.010 0.000 2.417 97 L HA 0.257 4.592 4.340 -0.008 0.000 0.268 97 L C 1.382 178.241 176.870 -0.018 0.000 1.158 97 L CA -0.469 54.364 54.840 -0.011 0.000 0.819 97 L CB 0.502 42.554 42.059 -0.013 0.000 1.112 97 L HN 0.181 nan 8.230 nan 0.000 0.458 98 I N 2.381 122.943 120.570 -0.014 0.000 2.400 98 I HA -0.026 4.139 4.170 -0.008 0.000 0.248 98 I C 0.562 176.662 176.117 -0.028 0.000 1.109 98 I CA 1.163 62.452 61.300 -0.018 0.000 1.425 98 I CB 0.226 38.220 38.000 -0.010 0.000 1.094 98 I HN 0.386 nan 8.210 nan 0.000 0.425 99 V N -1.266 118.633 119.914 -0.024 0.000 2.841 99 V HA 0.548 4.663 4.120 -0.008 0.000 0.310 99 V C -2.879 173.194 176.094 -0.034 0.000 1.090 99 V CA -2.086 60.191 62.300 -0.037 0.000 0.930 99 V CB 1.373 33.187 31.823 -0.016 0.000 1.014 99 V HN -0.112 nan 8.190 nan 0.000 0.425 100 P HA 0.456 nan 4.420 nan 0.000 0.275 100 P C -0.921 176.479 177.300 0.167 0.000 1.228 100 P CA -0.162 62.907 63.100 -0.053 0.000 0.786 100 P CB 0.752 32.198 31.700 -0.423 0.000 0.927 101 L N 2.802 124.185 121.223 0.267 0.000 2.298 101 L HA 0.380 4.715 4.340 -0.008 0.000 0.284 101 L C 0.113 177.123 176.870 0.233 0.000 1.013 101 L CA -1.064 53.914 54.840 0.231 0.000 0.824 101 L CB 1.279 43.403 42.059 0.108 0.000 1.221 101 L HN 0.232 nan 8.230 nan 0.000 0.418 102 L N 3.377 124.677 121.223 0.128 0.000 2.283 102 L HA 0.568 4.903 4.340 -0.008 0.000 0.287 102 L C 0.565 177.406 176.870 -0.049 0.000 1.073 102 L CA 0.342 55.102 54.840 -0.133 0.000 0.822 102 L CB 0.958 42.852 42.059 -0.275 0.000 1.186 102 L HN 0.587 nan 8.230 nan 0.000 0.436 103 G N 3.888 112.655 108.800 -0.054 0.000 2.557 103 G HA2 0.305 4.260 3.960 -0.008 0.000 0.302 103 G HA3 0.305 4.260 3.960 -0.008 0.000 0.302 103 G C 0.551 175.428 174.900 -0.039 0.000 1.311 103 G CA -0.619 44.463 45.100 -0.030 0.000 1.030 103 G HN 0.673 nan 8.290 nan 0.000 0.509 104 R N -0.274 120.210 120.500 -0.026 0.000 2.152 104 R HA -0.086 4.249 4.340 -0.008 0.000 0.232 104 R C 2.102 178.377 176.300 -0.043 0.000 1.117 104 R CA 1.500 57.584 56.100 -0.026 0.000 0.981 104 R CB -0.126 30.164 30.300 -0.017 0.000 0.870 104 R HN 0.718 nan 8.270 nan 0.000 0.451 105 D N 0.568 120.938 120.400 -0.049 0.000 2.123 105 D HA -0.201 4.434 4.640 -0.008 0.000 0.196 105 D C 0.938 177.178 176.300 -0.100 0.000 0.992 105 D CA 1.537 55.500 54.000 -0.062 0.000 0.833 105 D CB -0.556 40.213 40.800 -0.052 0.000 0.954 105 D HN 0.289 nan 8.370 nan 0.000 0.455 106 N N -1.056 117.568 118.700 -0.126 0.000 2.415 106 N HA 0.197 4.932 4.740 -0.008 0.000 0.174 106 N C 1.871 177.264 175.510 -0.194 0.000 1.048 106 N CA -0.005 52.912 53.050 -0.222 0.000 0.895 106 N CB 0.084 38.418 38.487 -0.255 0.000 1.036 106 N HN 0.017 nan 8.380 nan 0.000 0.449 107 M N 0.852 120.418 119.600 -0.056 0.000 2.213 107 M HA -0.090 4.385 4.480 -0.008 0.000 0.263 107 M C 1.946 178.254 176.300 0.014 0.000 1.062 107 M CA 1.271 56.594 55.300 0.039 0.000 1.105 107 M CB -0.469 32.143 32.600 0.021 0.000 1.385 107 M HN 0.306 nan 8.290 nan 0.000 0.417 108 I N -1.550 118.996 120.570 -0.039 0.000 2.252 108 I HA -0.247 3.918 4.170 -0.008 0.000 0.245 108 I C 1.934 178.018 176.117 -0.054 0.000 1.102 108 I CA 1.515 62.796 61.300 -0.032 0.000 1.385 108 I CB -0.683 37.296 38.000 -0.036 0.000 1.064 108 I HN 0.135 nan 8.210 nan 0.000 0.414 109 K N 0.509 120.823 120.400 -0.144 0.000 2.209 109 K HA -0.066 4.249 4.320 -0.008 0.000 0.204 109 K C 1.666 178.165 176.600 -0.168 0.000 1.048 109 K CA 1.403 57.569 56.287 -0.201 0.000 0.940 109 K CB -0.220 32.078 32.500 -0.337 0.000 0.729 109 K HN 0.276 nan 8.250 nan 0.000 0.451 110 F N 0.835 120.759 119.950 -0.044 0.000 2.789 110 F HA 0.070 4.594 4.527 -0.005 0.000 0.300 110 F C 0.634 176.416 175.800 -0.031 0.000 1.132 110 F CA -0.118 57.852 58.000 -0.049 0.000 1.404 110 F CB -0.687 38.260 39.000 -0.088 0.000 1.114 110 F HN 0.168 nan 8.300 nan 0.000 0.584 111 N N 1.114 119.887 118.700 0.122 0.000 2.758 111 N HA -0.228 4.507 4.740 -0.008 0.000 0.248 111 N C -0.481 175.076 175.510 0.078 0.000 1.076 111 N CA -0.129 52.968 53.050 0.078 0.000 0.696 111 N CB -1.042 37.487 38.487 0.070 0.000 0.979 111 N HN 0.162 nan 8.380 nan 0.000 0.550 112 I N 1.141 121.760 120.570 0.081 0.000 2.428 112 I HA 0.284 4.449 4.170 -0.008 0.000 0.289 112 I C 0.826 176.967 176.117 0.040 0.000 1.019 112 I CA 0.052 61.385 61.300 0.054 0.000 1.351 112 I CB 1.204 39.225 38.000 0.036 0.000 1.412 112 I HN 0.117 nan 8.210 nan 0.000 0.513 113 R N 5.037 125.560 120.500 0.039 0.000 2.795 113 R HA 0.646 4.981 4.340 -0.008 0.000 0.275 113 R C -1.354 174.964 176.300 0.030 0.000 0.981 113 R CA -0.882 55.236 56.100 0.031 0.000 0.917 113 R CB 2.062 32.381 30.300 0.030 0.000 1.202 113 R HN 0.481 nan 8.270 nan 0.000 0.469 114 L N 2.138 123.375 121.223 0.024 0.000 2.312 114 L HA 0.552 4.887 4.340 -0.008 0.000 0.281 114 L C -0.654 176.229 176.870 0.021 0.000 1.070 114 L CA -0.689 54.165 54.840 0.022 0.000 0.805 114 L CB 1.499 43.569 42.059 0.018 0.000 1.174 114 L HN 0.274 nan 8.230 nan 0.000 0.434 115 V N 4.005 123.932 119.914 0.021 0.000 2.876 115 V HA 0.549 4.664 4.120 -0.008 0.000 0.312 115 V C -0.190 175.913 176.094 0.015 0.000 1.085 115 V CA -0.565 61.746 62.300 0.018 0.000 0.945 115 V CB 2.204 34.039 31.823 0.019 0.000 1.017 115 V HN 0.777 nan 8.190 nan 0.000 0.428 116 M N 0.000 119.607 119.600 0.013 0.000 2.572 116 M HA 0.000 4.475 4.480 -0.008 0.000 0.227 116 M CA 0.000 55.306 55.300 0.011 0.000 0.988 116 M CB 0.000 32.606 32.600 0.010 0.000 1.302 116 M HN 0.000 nan 8.290 nan 0.000 0.411