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 3dwg_1_C DATA FIRST_RESID 2 DATA SEQUENCE NVTVSIPTIL RPHTGGQKSV SASGDTLGAV ISDLEANYSG ISERLMDPSS DATA SEQUENCE PGKLHRFVNI YVNDEDVRFS GGLATAIADG DSVTILPAVA GG 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.525 175.510 0.024 0.000 1.280 2 N CA 0.000 53.063 53.050 0.022 0.000 0.885 2 N CB 0.000 38.500 38.487 0.022 0.000 1.341 3 V N -1.701 118.230 119.914 0.029 0.000 3.040 3 V HA 0.958 5.078 4.120 0.000 0.000 0.312 3 V C -0.001 176.112 176.094 0.032 0.000 1.115 3 V CA -0.643 61.675 62.300 0.029 0.000 0.998 3 V CB 1.805 33.646 31.823 0.030 0.000 1.042 3 V HN 0.901 nan 8.190 nan 0.000 0.433 4 T N 2.513 117.084 114.554 0.029 0.000 2.771 4 T HA 0.653 5.003 4.350 0.000 0.000 0.281 4 T C -0.413 174.302 174.700 0.025 0.000 0.982 4 T CA -0.296 61.820 62.100 0.026 0.000 0.978 4 T CB 1.229 70.109 68.868 0.020 0.000 0.930 4 T HN 0.759 nan 8.240 nan 0.000 0.447 5 V N 3.211 123.138 119.914 0.021 0.000 2.384 5 V HA 0.494 4.614 4.120 0.000 0.000 0.287 5 V C 0.408 176.501 176.094 -0.002 0.000 1.020 5 V CA -0.835 61.474 62.300 0.015 0.000 0.850 5 V CB 1.645 33.476 31.823 0.013 0.000 0.987 5 V HN 0.924 nan 8.190 nan 0.000 0.436 6 S N 6.373 122.077 115.700 0.007 0.000 2.489 6 S HA 0.554 5.024 4.470 0.000 0.000 0.277 6 S C -0.466 174.129 174.600 -0.008 0.000 1.230 6 S CA -0.639 57.560 58.200 -0.001 0.000 1.053 6 S CB 0.152 63.358 63.200 0.009 0.000 0.955 6 S HN 0.480 nan 8.310 nan 0.000 0.488 7 I N 7.527 128.080 120.570 -0.029 0.000 2.339 7 I HA 0.404 4.574 4.170 0.000 0.000 0.290 7 I C -2.004 174.100 176.117 -0.021 0.000 0.994 7 I CA -2.681 58.596 61.300 -0.037 0.000 1.191 7 I CB 1.107 39.058 38.000 -0.081 0.000 1.343 7 I HN 0.502 nan 8.210 nan 0.000 0.458 8 P HA 0.094 nan 4.420 nan 0.000 0.274 8 P C 1.015 178.311 177.300 -0.005 0.000 1.246 8 P CA -0.057 63.041 63.100 -0.002 0.000 0.795 8 P CB 0.677 32.380 31.700 0.006 0.000 1.006 9 T N -0.944 113.607 114.554 -0.005 0.000 2.699 9 T HA -0.217 4.133 4.350 0.000 0.000 0.268 9 T C 1.857 176.557 174.700 0.001 0.000 1.036 9 T CA 1.138 63.234 62.100 -0.006 0.000 1.147 9 T CB -1.086 67.777 68.868 -0.007 0.000 0.862 9 T HN 0.376 nan 8.240 nan 0.000 0.446 10 I N 0.070 120.643 120.570 0.005 0.000 2.567 10 I HA 0.013 4.183 4.170 0.000 0.000 0.257 10 I C 1.663 177.807 176.117 0.046 0.000 1.184 10 I CA 1.258 62.567 61.300 0.015 0.000 1.451 10 I CB -0.004 37.999 38.000 0.006 0.000 1.089 10 I HN 0.322 nan 8.210 nan 0.000 0.441 11 L N -0.349 120.903 121.223 0.048 0.000 2.640 11 L HA 0.146 4.486 4.340 0.000 0.000 0.230 11 L C 2.150 179.086 176.870 0.111 0.000 1.123 11 L CA -0.043 54.865 54.840 0.114 0.000 0.900 11 L CB -0.272 41.811 42.059 0.040 0.000 1.146 11 L HN 0.043 nan 8.230 nan 0.000 0.484 12 R N 0.595 121.114 120.500 0.032 0.000 2.189 12 R HA -0.091 4.249 4.340 0.000 0.000 0.223 12 R C -0.680 175.610 176.300 -0.017 0.000 1.092 12 R CA 0.760 56.856 56.100 -0.007 0.000 0.989 12 R CB -0.882 29.405 30.300 -0.022 0.000 0.876 12 R HN 0.280 nan 8.270 nan 0.000 0.457 13 P HA -0.129 nan 4.420 nan 0.000 0.225 13 P C 0.494 177.682 177.300 -0.187 0.000 1.148 13 P CA 1.121 64.149 63.100 -0.121 0.000 0.779 13 P CB 0.057 31.646 31.700 -0.186 0.000 0.780 14 H N -1.783 117.288 119.070 0.001 0.000 2.544 14 H HA 0.108 4.664 4.556 -0.000 0.000 0.269 14 H C 0.976 176.337 175.328 0.054 0.000 0.970 14 H CA 1.628 57.698 56.048 0.037 0.000 1.219 14 H CB -0.148 29.635 29.762 0.035 0.000 1.421 14 H HN 0.223 nan 8.280 nan 0.000 0.555 15 T N -2.852 111.720 114.554 0.029 0.000 3.248 15 T HA 0.342 4.692 4.350 0.000 0.000 0.271 15 T C 1.371 176.066 174.700 -0.009 0.000 1.005 15 T CA 0.115 62.122 62.100 -0.154 0.000 0.902 15 T CB 0.030 68.621 68.868 -0.462 0.000 1.102 15 T HN 0.375 nan 8.240 nan 0.000 0.548 16 G N 0.828 109.658 108.800 0.049 0.000 2.225 16 G HA2 0.059 4.019 3.960 0.000 0.000 0.267 16 G HA3 0.059 4.019 3.960 0.000 0.000 0.267 16 G C 1.148 176.052 174.900 0.007 0.000 1.024 16 G CA 0.348 45.472 45.100 0.040 0.000 0.784 16 G HN 1.850 nan 8.290 nan 0.000 0.507 17 G N -1.999 106.792 108.800 -0.015 0.000 2.179 17 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 17 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 17 G C 0.340 175.222 174.900 -0.029 0.000 0.977 17 G CA 0.988 46.076 45.100 -0.021 0.000 0.641 17 G HN 1.185 nan 8.290 nan 0.000 0.533 18 Q N -0.028 119.745 119.800 -0.046 0.000 2.314 18 Q HA 0.453 4.793 4.340 0.000 0.000 0.258 18 Q C 1.490 177.448 176.000 -0.070 0.000 0.954 18 Q CA 0.407 56.179 55.803 -0.052 0.000 0.890 18 Q CB 0.812 29.515 28.738 -0.058 0.000 1.210 18 Q HN 0.607 nan 8.270 nan 0.000 0.410 19 K N -0.127 120.245 120.400 -0.046 0.000 2.356 19 K HA 0.109 4.429 4.320 0.000 0.000 0.195 19 K C 0.347 176.921 176.600 -0.044 0.000 1.037 19 K CA 0.294 56.556 56.287 -0.042 0.000 1.014 19 K CB 0.629 33.114 32.500 -0.025 0.000 0.815 19 K HN 0.257 nan 8.250 nan 0.000 0.507 20 S N 0.850 116.524 115.700 -0.043 0.000 2.619 20 S HA 0.465 4.935 4.470 0.000 0.000 0.280 20 S C -1.095 173.487 174.600 -0.030 0.000 1.150 20 S CA -0.636 57.545 58.200 -0.032 0.000 0.978 20 S CB 1.587 64.780 63.200 -0.012 0.000 1.041 20 S HN 0.280 nan 8.310 nan 0.000 0.485 21 V N 1.963 121.859 119.914 -0.030 0.000 3.007 21 V HA 0.830 4.950 4.120 0.000 0.000 0.311 21 V C -0.133 175.993 176.094 0.053 0.000 1.120 21 V CA -0.772 61.533 62.300 0.008 0.000 0.980 21 V CB 1.587 33.370 31.823 -0.068 0.000 1.033 21 V HN 0.729 nan 8.190 nan 0.000 0.429 22 S N 1.469 117.224 115.700 0.092 0.000 2.610 22 S HA 0.911 5.381 4.470 0.000 0.000 0.273 22 S C 0.115 174.780 174.600 0.108 0.000 1.274 22 S CA 0.167 58.416 58.200 0.081 0.000 1.023 22 S CB 1.330 64.571 63.200 0.068 0.000 0.962 22 S HN 1.723 nan 8.310 nan 0.000 0.523 23 A N 1.490 124.357 122.820 0.077 0.000 2.609 23 A HA 0.820 5.140 4.320 0.000 0.000 0.291 23 A C -0.737 176.875 177.584 0.047 0.000 1.096 23 A CA -0.824 51.258 52.037 0.075 0.000 0.684 23 A CB 1.347 20.396 19.000 0.081 0.000 1.282 23 A HN 0.933 nan 8.150 nan 0.000 0.412 24 S N -0.526 115.196 115.700 0.037 0.000 2.542 24 S HA 0.968 5.438 4.470 0.000 0.000 0.293 24 S C -0.208 174.405 174.600 0.022 0.000 1.089 24 S CA -0.211 58.004 58.200 0.026 0.000 0.961 24 S CB 1.672 64.883 63.200 0.019 0.000 1.062 24 S HN 2.632 nan 8.310 nan 0.000 0.483 25 G N 1.079 109.890 108.800 0.018 0.000 2.368 25 G HA2 0.370 4.330 3.960 0.000 0.000 0.303 25 G HA3 0.370 4.330 3.960 0.000 0.000 0.303 25 G C -0.882 174.026 174.900 0.013 0.000 1.590 25 G CA -0.178 44.930 45.100 0.014 0.000 0.938 25 G HN 0.756 nan 8.290 nan 0.000 0.675 26 D N -1.103 119.303 120.400 0.010 0.000 2.349 26 D HA 0.231 4.871 4.640 0.000 0.000 0.214 26 D C 1.115 177.420 176.300 0.009 0.000 1.063 26 D CA 0.865 54.871 54.000 0.010 0.000 0.847 26 D CB 0.399 41.204 40.800 0.008 0.000 0.933 26 D HN 0.816 nan 8.370 nan 0.000 0.513 27 T N -3.568 110.991 114.554 0.008 0.000 2.883 27 T HA 0.343 4.693 4.350 0.000 0.000 0.296 27 T C 0.683 175.386 174.700 0.006 0.000 1.117 27 T CA -0.900 61.204 62.100 0.006 0.000 1.006 27 T CB 1.581 70.449 68.868 0.001 0.000 1.191 27 T HN -0.113 nan 8.240 nan 0.000 0.508 28 L N 2.117 123.342 121.223 0.003 0.000 2.043 28 L HA 0.141 4.481 4.340 0.000 0.000 0.212 28 L C 2.500 179.370 176.870 -0.001 0.000 1.075 28 L CA 2.893 57.734 54.840 0.001 0.000 0.752 28 L CB -1.260 40.794 42.059 -0.008 0.000 0.891 28 L HN 0.996 nan 8.230 nan 0.000 0.432 29 G N -1.299 107.497 108.800 -0.005 0.000 2.442 29 G HA2 -0.255 3.705 3.960 0.000 0.000 0.219 29 G HA3 -0.255 3.705 3.960 0.000 0.000 0.219 29 G C 1.589 176.489 174.900 0.000 0.000 1.141 29 G CA 0.851 45.948 45.100 -0.006 0.000 0.763 29 G HN 0.677 nan 8.290 nan 0.000 0.554 30 A N 0.024 122.846 122.820 0.003 0.000 1.930 30 A HA 0.125 4.445 4.320 0.000 0.000 0.217 30 A C 2.585 180.177 177.584 0.013 0.000 1.175 30 A CA 1.681 53.722 52.037 0.007 0.000 0.627 30 A CB -0.527 18.477 19.000 0.007 0.000 0.815 30 A HN 0.243 nan 8.150 nan 0.000 0.443 31 V N 0.216 120.139 119.914 0.016 0.000 2.358 31 V HA -0.242 3.878 4.120 0.000 0.000 0.246 31 V C 2.392 178.505 176.094 0.030 0.000 1.047 31 V CA 1.917 64.232 62.300 0.026 0.000 1.035 31 V CB -0.607 31.231 31.823 0.026 0.000 0.658 31 V HN 0.574 nan 8.190 nan 0.000 0.452 32 I N -0.224 120.358 120.570 0.019 0.000 2.286 32 I HA -0.239 3.931 4.170 0.000 0.000 0.248 32 I C 2.679 178.809 176.117 0.021 0.000 1.115 32 I CA 1.727 63.038 61.300 0.018 0.000 1.392 32 I CB -0.396 37.606 38.000 0.003 0.000 1.065 32 I HN 0.309 nan 8.210 nan 0.000 0.418 33 S N 0.479 116.187 115.700 0.014 0.000 2.368 33 S HA -0.260 4.210 4.470 0.000 0.000 0.225 33 S C 1.754 176.362 174.600 0.014 0.000 1.030 33 S CA 2.085 60.291 58.200 0.010 0.000 0.999 33 S CB -0.255 62.948 63.200 0.005 0.000 0.844 33 S HN 0.479 nan 8.310 nan 0.000 0.459 34 D N 0.426 120.839 120.400 0.021 0.000 2.117 34 D HA -0.025 4.615 4.640 0.000 0.000 0.198 34 D C 2.006 178.331 176.300 0.041 0.000 0.982 34 D CA 1.033 55.045 54.000 0.020 0.000 0.828 34 D CB -0.215 40.601 40.800 0.027 0.000 0.967 34 D HN 0.400 nan 8.370 nan 0.000 0.464 35 L N 0.099 121.374 121.223 0.087 0.000 2.017 35 L HA -0.153 4.187 4.340 0.000 0.000 0.208 35 L C 2.464 179.430 176.870 0.160 0.000 1.073 35 L CA 1.326 56.281 54.840 0.192 0.000 0.745 35 L CB -0.472 41.681 42.059 0.156 0.000 0.894 35 L HN 0.092 nan 8.230 nan 0.000 0.432 36 E N 0.454 120.700 120.200 0.076 0.000 2.118 36 E HA -0.235 4.115 4.350 0.000 0.000 0.195 36 E C 2.076 178.680 176.600 0.007 0.000 0.992 36 E CA 1.543 57.971 56.400 0.046 0.000 0.804 36 E CB -0.124 29.588 29.700 0.020 0.000 0.741 36 E HN 0.392 nan 8.360 nan 0.000 0.458 37 A N 0.520 123.328 122.820 -0.019 0.000 1.940 37 A HA -0.187 4.133 4.320 0.000 0.000 0.219 37 A C 1.935 179.441 177.584 -0.131 0.000 1.176 37 A CA 1.801 53.804 52.037 -0.056 0.000 0.631 37 A CB -0.471 18.499 19.000 -0.049 0.000 0.814 37 A HN 0.294 nan 8.150 nan 0.000 0.446 38 N N -2.055 116.499 118.700 -0.243 0.000 2.388 38 N HA 0.073 4.813 4.740 0.000 0.000 0.176 38 N C -0.748 174.299 175.510 -0.771 0.000 1.062 38 N CA 0.617 53.315 53.050 -0.586 0.000 0.895 38 N CB 0.265 38.222 38.487 -0.883 0.000 1.018 38 N HN 0.602 nan 8.380 nan 0.000 0.456 39 Y N 0.316 120.636 120.300 0.033 0.000 2.535 39 Y HA 0.255 4.805 4.550 0.000 0.000 0.351 39 Y C 0.126 176.070 175.900 0.074 0.000 1.050 39 Y CA -0.721 57.414 58.100 0.059 0.000 1.168 39 Y CB 0.617 39.116 38.460 0.064 0.000 1.116 39 Y HN -0.238 nan 8.280 nan 0.000 0.654 40 S N 1.214 117.002 115.700 0.148 0.000 2.593 40 S HA 0.274 4.744 4.470 0.000 0.000 0.300 40 S C 1.353 176.071 174.600 0.196 0.000 1.267 40 S CA 1.769 60.041 58.200 0.121 0.000 1.065 40 S CB 0.085 63.336 63.200 0.084 0.000 0.807 40 S HN 1.268 nan 8.310 nan 0.000 0.499 41 G N 4.068 112.933 108.800 0.108 0.000 2.195 41 G HA2 -0.248 3.712 3.960 0.000 0.000 0.246 41 G HA3 -0.248 3.712 3.960 0.000 0.000 0.246 41 G C 0.713 175.490 174.900 -0.205 0.000 0.984 41 G CA 0.289 45.434 45.100 0.075 0.000 0.633 41 G HN 0.744 nan 8.290 nan 0.000 0.525 42 I N 1.790 122.230 120.570 -0.217 0.000 2.286 42 I HA -0.106 4.064 4.170 0.000 0.000 0.245 42 I C 2.902 178.898 176.117 -0.202 0.000 1.104 42 I CA 2.293 63.363 61.300 -0.384 0.000 1.397 42 I CB -0.131 37.783 38.000 -0.143 0.000 1.072 42 I HN 0.412 nan 8.210 nan 0.000 0.417 43 S N 0.950 116.597 115.700 -0.088 0.000 2.382 43 S HA -0.203 4.267 4.470 0.000 0.000 0.228 43 S C 2.191 176.763 174.600 -0.048 0.000 1.027 43 S CA 1.324 59.494 58.200 -0.050 0.000 0.991 43 S CB -1.034 62.154 63.200 -0.019 0.000 0.823 43 S HN 0.605 nan 8.310 nan 0.000 0.469 44 E N 2.364 122.535 120.200 -0.048 0.000 2.160 44 E HA -0.132 4.218 4.350 0.000 0.000 0.195 44 E C 2.115 178.706 176.600 -0.015 0.000 0.991 44 E CA 1.377 57.764 56.400 -0.021 0.000 0.810 44 E CB -0.843 28.854 29.700 -0.006 0.000 0.742 44 E HN 0.582 nan 8.360 nan 0.000 0.466 45 R N -0.420 120.036 120.500 -0.073 0.000 2.189 45 R HA 0.131 4.471 4.340 0.000 0.000 0.218 45 R C 2.375 178.646 176.300 -0.048 0.000 1.074 45 R CA 0.925 56.985 56.100 -0.066 0.000 0.991 45 R CB -0.338 29.871 30.300 -0.151 0.000 0.883 45 R HN 0.475 nan 8.270 nan 0.000 0.457 46 L N -0.194 121.006 121.223 -0.038 0.000 2.375 46 L HA 0.104 4.444 4.340 0.000 0.000 0.215 46 L C 0.666 177.563 176.870 0.045 0.000 1.108 46 L CA 0.353 55.185 54.840 -0.013 0.000 0.830 46 L CB -0.114 41.929 42.059 -0.026 0.000 0.959 46 L HN 0.010 nan 8.230 nan 0.000 0.457 47 M N -0.248 119.380 119.600 0.046 0.000 2.528 47 M HA 0.222 4.702 4.480 0.000 0.000 0.318 47 M C -0.438 175.890 176.300 0.047 0.000 1.195 47 M CA -0.805 54.516 55.300 0.035 0.000 1.000 47 M CB 0.844 33.445 32.600 0.002 0.000 1.615 47 M HN -0.192 nan 8.290 nan 0.000 0.469 48 D N 3.958 124.341 120.400 -0.028 0.000 2.339 48 D HA 0.160 4.800 4.640 0.000 0.000 0.256 48 D C -1.562 174.685 176.300 -0.088 0.000 1.214 48 D CA -1.515 52.410 54.000 -0.126 0.000 0.877 48 D CB 1.222 41.924 40.800 -0.163 0.000 1.111 48 D HN 0.242 nan 8.370 nan 0.000 0.478 49 P HA -0.090 nan 4.420 nan 0.000 0.222 49 P C 0.926 178.191 177.300 -0.058 0.000 1.147 49 P CA 0.961 64.034 63.100 -0.046 0.000 0.790 49 P CB 0.264 31.947 31.700 -0.028 0.000 0.780 50 S N -1.112 114.536 115.700 -0.088 0.000 2.502 50 S HA 0.182 4.652 4.470 0.000 0.000 0.215 50 S C 1.258 175.814 174.600 -0.074 0.000 1.009 50 S CA 0.206 58.359 58.200 -0.077 0.000 0.908 50 S CB 0.029 63.175 63.200 -0.091 0.000 0.801 50 S HN -0.022 nan 8.310 nan 0.000 0.505 51 S N 3.487 119.136 115.700 -0.085 0.000 2.130 51 S HA 0.486 4.956 4.470 0.000 0.000 0.165 51 S C -2.971 171.592 174.600 -0.061 0.000 1.677 51 S CA -1.133 57.023 58.200 -0.073 0.000 1.227 51 S CB 1.246 64.395 63.200 -0.085 0.000 1.115 51 S HN 0.168 nan 8.310 nan 0.000 0.452 52 P HA 0.249 nan 4.420 nan 0.000 0.267 52 P C 1.112 178.390 177.300 -0.037 0.000 1.200 52 P CA 0.983 64.061 63.100 -0.037 0.000 0.772 52 P CB 0.392 32.075 31.700 -0.029 0.000 0.855 53 G N -0.676 108.105 108.800 -0.033 0.000 2.195 53 G HA2 -0.166 3.794 3.960 0.000 0.000 0.246 53 G HA3 -0.166 3.794 3.960 0.000 0.000 0.246 53 G C 0.267 175.143 174.900 -0.040 0.000 0.984 53 G CA 0.382 45.462 45.100 -0.033 0.000 0.633 53 G HN 0.886 nan 8.290 nan 0.000 0.525 54 K N 0.388 120.759 120.400 -0.047 0.000 2.267 54 K HA 0.896 5.216 4.320 0.000 0.000 0.246 54 K C 0.380 176.951 176.600 -0.049 0.000 0.954 54 K CA -0.506 55.746 56.287 -0.057 0.000 0.824 54 K CB 1.012 33.469 32.500 -0.072 0.000 1.167 54 K HN 0.678 nan 8.250 nan 0.000 0.431 55 L N 2.551 123.745 121.223 -0.048 0.000 2.483 55 L HA 0.103 4.443 4.340 0.000 0.000 0.275 55 L C 1.124 177.990 176.870 -0.006 0.000 1.220 55 L CA -0.662 54.166 54.840 -0.020 0.000 0.833 55 L CB 0.522 42.561 42.059 -0.034 0.000 1.102 55 L HN 0.787 nan 8.230 nan 0.000 0.490 56 H N 2.262 121.288 119.070 -0.073 0.000 3.001 56 H HA -0.036 4.520 4.556 -0.000 0.000 0.334 56 H C 1.157 176.414 175.328 -0.118 0.000 1.034 56 H CA 0.818 56.810 56.048 -0.092 0.000 1.420 56 H CB 0.888 30.621 29.762 -0.048 0.000 1.405 56 H HN 0.715 nan 8.280 nan 0.000 0.593 57 R N 4.243 124.627 120.500 -0.195 0.000 2.139 57 R HA -0.157 4.183 4.340 0.000 0.000 0.243 57 R C 1.355 177.669 176.300 0.024 0.000 1.145 57 R CA 1.932 57.901 56.100 -0.219 0.000 0.976 57 R CB -0.829 29.124 30.300 -0.578 0.000 0.866 57 R HN 0.516 nan 8.270 nan 0.000 0.449 58 F N -0.592 119.598 119.950 0.400 0.000 2.639 58 F HA 0.396 4.923 4.527 0.000 0.000 0.300 58 F C -0.150 175.681 175.800 0.052 0.000 1.109 58 F CA -1.393 56.719 58.000 0.187 0.000 1.335 58 F CB 0.247 39.338 39.000 0.152 0.000 1.014 58 F HN -0.107 nan 8.300 nan 0.000 0.537 59 V N 1.034 121.070 119.914 0.204 0.000 2.513 59 V HA 0.405 4.525 4.120 0.000 0.000 0.299 59 V C -0.319 175.802 176.094 0.045 0.000 1.035 59 V CA -0.856 61.488 62.300 0.074 0.000 0.889 59 V CB 1.879 33.711 31.823 0.015 0.000 0.988 59 V HN 0.054 nan 8.190 nan 0.000 0.440 60 N N 4.371 123.084 118.700 0.021 0.000 2.342 60 N HA 0.673 5.413 4.740 0.000 0.000 0.293 60 N C -1.074 174.323 175.510 -0.188 0.000 1.026 60 N CA -0.342 52.646 53.050 -0.102 0.000 0.857 60 N CB 2.543 41.030 38.487 -0.000 0.000 1.256 60 N HN 0.525 nan 8.380 nan 0.000 0.484 61 I N 2.003 122.341 120.570 -0.387 0.000 2.545 61 I HA 0.396 4.566 4.170 0.000 0.000 0.292 61 I C -1.184 174.641 176.117 -0.487 0.000 1.040 61 I CA -0.810 60.321 61.300 -0.282 0.000 1.068 61 I CB 1.434 39.366 38.000 -0.113 0.000 1.251 61 I HN 0.317 nan 8.210 nan 0.000 0.424 62 Y N 4.127 124.448 120.300 0.035 0.000 2.425 62 Y HA 0.571 5.121 4.550 -0.000 0.000 0.344 62 Y C -0.293 175.625 175.900 0.030 0.000 0.969 62 Y CA -1.075 57.049 58.100 0.040 0.000 1.052 62 Y CB 2.052 40.535 38.460 0.039 0.000 1.215 62 Y HN 0.116 nan 8.280 nan 0.000 0.451 63 V N 3.630 123.639 119.914 0.159 0.000 2.384 63 V HA 0.234 4.354 4.120 0.000 0.000 0.287 63 V C -0.293 175.862 176.094 0.102 0.000 1.020 63 V CA -1.221 61.139 62.300 0.102 0.000 0.850 63 V CB 1.133 32.994 31.823 0.064 0.000 0.987 63 V HN 0.935 nan 8.190 nan 0.000 0.436 64 N N 4.395 123.143 118.700 0.079 0.000 2.708 64 N HA -0.214 4.526 4.740 0.000 0.000 0.251 64 N C 0.325 175.874 175.510 0.065 0.000 1.017 64 N CA 1.283 54.368 53.050 0.058 0.000 0.742 64 N CB -0.761 37.753 38.487 0.044 0.000 0.943 64 N HN 0.935 nan 8.380 nan 0.000 0.539 65 D N -2.191 118.262 120.400 0.088 0.000 2.911 65 D HA -0.172 4.468 4.640 0.000 0.000 0.199 65 D C -0.382 176.013 176.300 0.158 0.000 1.041 65 D CA 1.278 55.315 54.000 0.061 0.000 1.013 65 D CB -1.023 39.773 40.800 -0.007 0.000 1.093 65 D HN 0.706 nan 8.370 nan 0.000 0.431 66 E N 0.944 121.271 120.200 0.212 0.000 2.151 66 E HA 0.241 4.591 4.350 0.000 0.000 0.275 66 E C -0.261 176.506 176.600 0.279 0.000 0.936 66 E CA -0.739 55.797 56.400 0.227 0.000 0.777 66 E CB 1.380 31.160 29.700 0.133 0.000 1.108 66 E HN -0.023 nan 8.360 nan 0.000 0.401 67 D N 3.063 123.659 120.400 0.326 0.000 2.412 67 D HA -0.063 4.577 4.640 0.000 0.000 0.257 67 D C 1.285 177.638 176.300 0.089 0.000 1.217 67 D CA -0.046 54.015 54.000 0.103 0.000 0.897 67 D CB 1.297 42.267 40.800 0.284 0.000 1.132 67 D HN 0.340 nan 8.370 nan 0.000 0.493 68 V N 3.258 123.135 119.914 -0.062 0.000 2.688 68 V HA -0.192 3.928 4.120 0.000 0.000 0.256 68 V C 2.040 178.070 176.094 -0.105 0.000 1.084 68 V CA 1.168 63.438 62.300 -0.050 0.000 1.103 68 V CB -0.572 31.206 31.823 -0.075 0.000 0.688 68 V HN 0.464 nan 8.190 nan 0.000 0.480 69 R N -0.574 119.803 120.500 -0.205 0.000 2.241 69 R HA 0.022 4.362 4.340 0.000 0.000 0.224 69 R C 1.339 177.217 176.300 -0.703 0.000 1.101 69 R CA 1.709 57.524 56.100 -0.475 0.000 0.995 69 R CB -0.300 29.634 30.300 -0.610 0.000 0.870 69 R HN 0.664 nan 8.270 nan 0.000 0.463 70 F N -1.331 118.607 119.950 -0.020 0.000 2.661 70 F HA 0.125 4.652 4.527 -0.000 0.000 0.306 70 F C 1.159 176.958 175.800 -0.002 0.000 1.094 70 F CA -0.243 57.754 58.000 -0.005 0.000 1.254 70 F CB 0.885 39.889 39.000 0.007 0.000 1.040 70 F HN -0.113 nan 8.300 nan 0.000 0.562 71 S N -1.583 114.165 115.700 0.079 0.000 2.937 71 S HA 0.556 5.026 4.470 0.000 0.000 0.252 71 S C 1.074 175.684 174.600 0.016 0.000 1.022 71 S CA 0.164 58.401 58.200 0.062 0.000 1.079 71 S CB 0.518 63.761 63.200 0.072 0.000 1.035 71 S HN 0.421 nan 8.310 nan 0.000 0.594 72 G N 0.212 109.002 108.800 -0.017 0.000 2.175 72 G HA2 0.303 4.263 3.960 0.000 0.000 0.182 72 G HA3 0.303 4.263 3.960 0.000 0.000 0.182 72 G C 1.138 176.010 174.900 -0.047 0.000 1.003 72 G CA 0.263 45.346 45.100 -0.029 0.000 0.666 72 G HN 1.738 nan 8.290 nan 0.000 0.506 73 G N 0.116 108.874 108.800 -0.069 0.000 2.556 73 G HA2 -0.270 3.690 3.960 0.000 0.000 0.283 73 G HA3 -0.270 3.690 3.960 0.000 0.000 0.283 73 G C 1.082 175.951 174.900 -0.051 0.000 1.177 73 G CA 0.474 45.528 45.100 -0.078 0.000 0.978 73 G HN 1.042 nan 8.290 nan 0.000 0.554 74 L N 1.222 122.417 121.223 -0.046 0.000 2.362 74 L HA 0.054 4.394 4.340 0.000 0.000 0.219 74 L C 3.263 180.120 176.870 -0.021 0.000 1.134 74 L CA 2.191 57.012 54.840 -0.031 0.000 0.807 74 L CB -1.287 40.754 42.059 -0.029 0.000 0.927 74 L HN 0.824 nan 8.230 nan 0.000 0.447 75 A N -0.811 121.996 122.820 -0.022 0.000 2.238 75 A HA 0.012 4.332 4.320 0.000 0.000 0.208 75 A C 1.064 178.644 177.584 -0.007 0.000 1.177 75 A CA 0.097 52.126 52.037 -0.013 0.000 0.804 75 A CB -0.544 18.447 19.000 -0.014 0.000 0.823 75 A HN 0.275 nan 8.150 nan 0.000 0.482 76 T N 2.206 116.755 114.554 -0.008 0.000 2.871 76 T HA 0.359 4.709 4.350 0.000 0.000 0.296 76 T C 0.633 175.338 174.700 0.008 0.000 0.998 76 T CA 0.475 62.576 62.100 0.003 0.000 1.162 76 T CB 0.542 69.412 68.868 0.003 0.000 0.947 76 T HN 0.527 nan 8.240 nan 0.000 0.536 77 A N 4.417 127.244 122.820 0.012 0.000 2.462 77 A HA 0.562 4.882 4.320 0.000 0.000 0.243 77 A C 0.121 177.715 177.584 0.017 0.000 1.076 77 A CA -0.316 51.729 52.037 0.013 0.000 0.773 77 A CB 0.025 19.033 19.000 0.014 0.000 1.010 77 A HN 0.863 nan 8.150 nan 0.000 0.493 78 I N 0.975 121.555 120.570 0.016 0.000 2.582 78 I HA 0.567 4.737 4.170 0.000 0.000 0.292 78 I C 0.306 176.433 176.117 0.018 0.000 1.066 78 I CA -0.366 60.946 61.300 0.019 0.000 1.053 78 I CB 2.139 40.151 38.000 0.020 0.000 1.241 78 I HN 0.764 nan 8.210 nan 0.000 0.421 79 A N 3.760 126.592 122.820 0.019 0.000 2.354 79 A HA 0.517 4.837 4.320 0.000 0.000 0.321 79 A C -0.886 176.709 177.584 0.017 0.000 1.125 79 A CA -0.602 51.444 52.037 0.017 0.000 0.799 79 A CB 1.283 20.293 19.000 0.016 0.000 1.293 79 A HN 0.696 nan 8.150 nan 0.000 0.452 80 D N 0.038 120.447 120.400 0.015 0.000 2.571 80 D HA 0.348 4.988 4.640 0.000 0.000 0.231 80 D C 1.441 177.750 176.300 0.016 0.000 1.133 80 D CA 2.449 56.459 54.000 0.015 0.000 0.862 80 D CB 0.298 41.106 40.800 0.013 0.000 1.179 80 D HN 1.444 nan 8.370 nan 0.000 0.474 81 G N 2.820 111.631 108.800 0.017 0.000 2.199 81 G HA2 -0.257 3.703 3.960 0.000 0.000 0.254 81 G HA3 -0.257 3.703 3.960 0.000 0.000 0.254 81 G C 0.178 175.090 174.900 0.019 0.000 0.982 81 G CA 0.226 45.336 45.100 0.017 0.000 0.632 81 G HN 0.627 nan 8.290 nan 0.000 0.529 82 D N 0.930 121.343 120.400 0.022 0.000 2.368 82 D HA 0.506 5.146 4.640 0.000 0.000 0.240 82 D C 0.944 177.261 176.300 0.028 0.000 1.169 82 D CA 0.871 54.886 54.000 0.026 0.000 0.906 82 D CB 1.252 42.069 40.800 0.029 0.000 1.187 82 D HN 0.583 nan 8.370 nan 0.000 0.435 83 S N -0.492 115.227 115.700 0.032 0.000 2.509 83 S HA 0.643 5.113 4.470 0.000 0.000 0.297 83 S C -0.497 174.132 174.600 0.049 0.000 1.118 83 S CA -0.837 57.383 58.200 0.035 0.000 1.074 83 S CB 1.413 64.631 63.200 0.030 0.000 1.038 83 S HN 0.143 nan 8.310 nan 0.000 0.498 84 V N 2.745 122.689 119.914 0.049 0.000 2.487 84 V HA 0.561 4.681 4.120 0.000 0.000 0.298 84 V C -0.277 175.860 176.094 0.073 0.000 1.028 84 V CA -0.467 61.871 62.300 0.064 0.000 0.860 84 V CB 1.890 33.741 31.823 0.047 0.000 0.991 84 V HN 1.074 nan 8.190 nan 0.000 0.427 85 T N 6.273 120.901 114.554 0.123 0.000 2.792 85 T HA 0.661 5.011 4.350 0.000 0.000 0.280 85 T C -0.375 174.433 174.700 0.181 0.000 0.990 85 T CA -0.181 62.002 62.100 0.139 0.000 0.960 85 T CB 1.056 70.014 68.868 0.150 0.000 0.939 85 T HN 0.381 nan 8.240 nan 0.000 0.439 86 I N 4.153 124.789 120.570 0.110 0.000 2.378 86 I HA 0.538 4.708 4.170 0.000 0.000 0.291 86 I C -0.719 175.456 176.117 0.097 0.000 0.992 86 I CA -0.778 60.575 61.300 0.088 0.000 1.154 86 I CB 1.350 39.367 38.000 0.029 0.000 1.315 86 I HN 0.335 nan 8.210 nan 0.000 0.448 87 L N 7.671 128.969 121.223 0.125 0.000 2.445 87 L HA 0.545 4.885 4.340 0.000 0.000 0.262 87 L C -2.518 174.402 176.870 0.084 0.000 0.974 87 L CA -1.841 53.065 54.840 0.109 0.000 0.822 87 L CB 2.855 45.015 42.059 0.168 0.000 1.339 87 L HN 0.311 nan 8.230 nan 0.000 0.409 88 P HA 0.138 nan 4.420 nan 0.000 0.274 88 P C -0.819 176.514 177.300 0.054 0.000 1.237 88 P CA -0.477 62.646 63.100 0.038 0.000 0.793 88 P CB 0.911 32.609 31.700 -0.003 0.000 0.977 89 A N 2.240 125.101 122.820 0.068 0.000 2.444 89 A HA 0.361 4.681 4.320 0.000 0.000 0.287 89 A C -0.098 177.464 177.584 -0.036 0.000 1.195 89 A CA -0.035 52.038 52.037 0.060 0.000 0.858 89 A CB -0.769 18.315 19.000 0.140 0.000 1.117 89 A HN 0.350 nan 8.150 nan 0.000 0.521 90 V N 3.164 123.077 119.914 -0.002 0.000 2.443 90 V HA 0.506 4.626 4.120 0.000 0.000 0.293 90 V C 0.704 176.798 176.094 -0.001 0.000 1.021 90 V CA -0.463 61.822 62.300 -0.025 0.000 0.848 90 V CB 1.359 33.171 31.823 -0.018 0.000 0.998 90 V HN 1.139 nan 8.190 nan 0.000 0.424 91 A N 3.816 126.628 122.820 -0.013 0.000 2.548 91 A HA 0.497 4.817 4.320 0.000 0.000 0.247 91 A C 1.575 179.161 177.584 0.003 0.000 1.067 91 A CA 1.002 53.041 52.037 0.003 0.000 0.757 91 A CB -0.461 18.537 19.000 -0.004 0.000 0.996 91 A HN 2.231 nan 8.150 nan 0.000 0.504 92 G N 1.537 110.344 108.800 0.012 0.000 2.253 92 G HA2 0.003 3.963 3.960 0.000 0.000 0.251 92 G HA3 0.003 3.963 3.960 0.000 0.000 0.251 92 G C 0.903 175.805 174.900 0.003 0.000 0.998 92 G CA 0.549 45.652 45.100 0.006 0.000 0.621 92 G HN 2.024 nan 8.290 nan 0.000 0.524 93 G N 0.000 108.805 108.800 0.009 0.000 5.446 93 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 93 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 93 G CA 0.000 45.102 45.100 0.004 0.000 0.502 93 G HN 0.000 nan 8.290 nan 0.000 0.925