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 2v47_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFAIVKTGGK QYRVEPGLKL RVEKLDAEPG ATVELPVLLL GGEKTVVGTP DATA SEQUENCE VVEGASVVAE VLGHGRGKKI LVSKFKAKVQ YRRKKGHRQP YTELLIKEIR DATA SEQUENCE G 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.440 176.300 0.233 0.000 1.140 1 M CA 0.000 55.377 55.300 0.129 0.000 0.988 1 M CB 0.000 32.654 32.600 0.090 0.000 1.302 2 F N 0.437 120.394 119.950 0.013 0.000 2.654 2 F HA 0.876 5.403 4.527 0.000 0.000 0.334 2 F C -0.924 174.887 175.800 0.018 0.000 1.078 2 F CA -0.406 57.603 58.000 0.015 0.000 0.986 2 F CB 2.106 41.114 39.000 0.013 0.000 1.362 2 F HN 0.582 nan 8.300 nan 0.000 0.498 3 A N 3.353 125.997 122.820 -0.293 0.000 2.458 3 A HA 0.513 4.833 4.320 0.000 0.000 0.304 3 A C -1.800 175.670 177.584 -0.191 0.000 1.026 3 A CA -0.361 51.590 52.037 -0.144 0.000 1.021 3 A CB -0.327 18.625 19.000 -0.079 0.000 1.479 3 A HN 0.555 nan 8.150 nan 0.000 0.385 4 I N 3.524 124.041 120.570 -0.088 0.000 2.460 4 I HA 0.369 4.539 4.170 0.000 0.000 0.277 4 I C 0.042 176.149 176.117 -0.016 0.000 1.057 4 I CA -0.723 60.540 61.300 -0.062 0.000 1.179 4 I CB 1.334 39.315 38.000 -0.033 0.000 1.329 4 I HN 0.483 nan 8.210 nan 0.000 0.478 5 V N 6.556 126.472 119.914 0.003 0.000 2.966 5 V HA 0.625 4.745 4.120 0.000 0.000 0.317 5 V C -0.657 175.447 176.094 0.016 0.000 1.070 5 V CA -0.383 61.929 62.300 0.020 0.000 1.008 5 V CB 2.182 34.028 31.823 0.039 0.000 1.070 5 V HN 0.785 nan 8.190 nan 0.000 0.457 6 K N 1.686 122.088 120.400 0.004 0.000 2.426 6 K HA 0.721 5.041 4.320 0.000 0.000 0.254 6 K C -0.910 175.699 176.600 0.015 0.000 0.936 6 K CA -0.294 55.972 56.287 -0.036 0.000 0.801 6 K CB 1.817 34.274 32.500 -0.072 0.000 1.139 6 K HN 0.683 nan 8.250 nan 0.000 0.424 7 T N 1.208 115.795 114.554 0.056 0.000 2.912 7 T HA 0.563 4.913 4.350 0.000 0.000 0.299 7 T C 0.161 174.923 174.700 0.103 0.000 1.052 7 T CA 0.207 62.365 62.100 0.097 0.000 0.996 7 T CB 0.989 69.946 68.868 0.148 0.000 1.070 7 T HN 1.362 nan 8.240 nan 0.000 0.465 8 G N 1.980 110.822 108.800 0.070 0.000 2.295 8 G HA2 0.070 4.030 3.960 0.000 0.000 0.287 8 G HA3 0.070 4.030 3.960 0.000 0.000 0.287 8 G C 1.370 176.286 174.900 0.026 0.000 1.055 8 G CA 0.943 46.086 45.100 0.072 0.000 0.922 8 G HN 2.196 nan 8.290 nan 0.000 0.503 9 G N -1.322 107.475 108.800 -0.005 0.000 2.284 9 G HA2 -0.352 3.608 3.960 0.000 0.000 0.268 9 G HA3 -0.352 3.608 3.960 0.000 0.000 0.268 9 G C 0.527 175.371 174.900 -0.092 0.000 0.980 9 G CA 1.675 46.754 45.100 -0.035 0.000 0.631 9 G HN 1.233 nan 8.290 nan 0.000 0.548 10 K N 1.012 121.324 120.400 -0.148 0.000 2.159 10 K HA 0.568 4.888 4.320 0.000 0.000 0.266 10 K C 0.384 176.606 176.600 -0.629 0.000 0.975 10 K CA -0.525 55.556 56.287 -0.342 0.000 0.865 10 K CB 1.216 33.510 32.500 -0.344 0.000 1.087 10 K HN 0.578 nan 8.250 nan 0.000 0.446 11 Q N 1.995 121.440 119.800 -0.593 0.000 2.222 11 Q HA 0.457 4.797 4.340 0.000 0.000 0.252 11 Q C -0.975 174.626 176.000 -0.664 0.000 0.926 11 Q CA -0.732 54.762 55.803 -0.515 0.000 0.899 11 Q CB 0.977 29.580 28.738 -0.226 0.000 1.250 11 Q HN 0.481 nan 8.270 nan 0.000 0.441 12 Y N -0.671 119.600 120.300 -0.048 0.000 2.669 12 Y HA 0.528 5.078 4.550 0.000 0.000 0.335 12 Y C -0.602 175.232 175.900 -0.111 0.000 1.116 12 Y CA -1.367 56.693 58.100 -0.067 0.000 1.081 12 Y CB 1.785 40.211 38.460 -0.058 0.000 1.297 12 Y HN 0.652 nan 8.280 nan 0.000 0.484 13 R N 1.029 121.554 120.500 0.042 0.000 2.393 13 R HA 0.808 5.148 4.340 0.000 0.000 0.310 13 R C -1.867 174.353 176.300 -0.133 0.000 0.968 13 R CA -0.416 55.590 56.100 -0.157 0.000 0.867 13 R CB 0.947 31.102 30.300 -0.242 0.000 1.124 13 R HN 0.562 nan 8.270 nan 0.000 0.450 14 V N 2.282 122.089 119.914 -0.178 0.000 3.113 14 V HA 0.635 4.755 4.120 0.000 0.000 0.316 14 V C -0.094 175.938 176.094 -0.103 0.000 1.125 14 V CA -0.827 61.408 62.300 -0.108 0.000 1.026 14 V CB 2.001 33.788 31.823 -0.060 0.000 1.080 14 V HN 0.898 nan 8.190 nan 0.000 0.444 15 E N 0.352 120.522 120.200 -0.049 0.000 2.425 15 E HA 0.345 4.695 4.350 0.000 0.000 0.272 15 E C -2.934 173.662 176.600 -0.006 0.000 1.061 15 E CA -1.740 54.650 56.400 -0.017 0.000 0.877 15 E CB 2.461 32.156 29.700 -0.008 0.000 1.590 15 E HN 0.475 nan 8.360 nan 0.000 0.462 16 P HA 0.052 nan 4.420 nan 0.000 0.267 16 P C -0.041 177.260 177.300 0.001 0.000 1.328 16 P CA 0.607 63.710 63.100 0.006 0.000 0.990 16 P CB -0.494 31.213 31.700 0.012 0.000 1.168 17 G N 4.397 113.196 108.800 -0.001 0.000 2.505 17 G HA2 -0.097 3.863 3.960 0.000 0.000 0.191 17 G HA3 -0.097 3.863 3.960 0.000 0.000 0.191 17 G C 0.143 175.038 174.900 -0.009 0.000 0.542 17 G CA 0.038 45.137 45.100 -0.003 0.000 0.917 17 G HN 0.565 nan 8.290 nan 0.000 0.336 18 L N 0.126 121.339 121.223 -0.017 0.000 2.208 18 L HA 0.689 5.029 4.340 0.000 0.000 0.133 18 L C 0.742 177.591 176.870 -0.036 0.000 1.385 18 L CA 1.121 55.946 54.840 -0.024 0.000 1.030 18 L CB -1.463 40.579 42.059 -0.029 0.000 2.075 18 L HN 1.203 nan 8.230 nan 0.000 0.482 19 K N 0.277 120.643 120.400 -0.057 0.000 1.713 19 K HA -0.201 4.119 4.320 0.000 0.000 0.625 19 K C 0.043 176.593 176.600 -0.083 0.000 2.428 19 K CA 1.991 58.226 56.287 -0.087 0.000 1.796 19 K CB -0.261 32.196 32.500 -0.072 0.000 2.389 19 K HN 0.494 nan 8.250 nan 0.000 0.527 20 L N -0.260 120.892 121.223 -0.118 0.000 2.249 20 L HA 0.393 4.733 4.340 0.000 0.000 0.204 20 L C -0.082 176.731 176.870 -0.095 0.000 1.135 20 L CA 0.416 55.200 54.840 -0.092 0.000 1.070 20 L CB 0.039 42.041 42.059 -0.095 0.000 2.194 20 L HN 0.631 nan 8.230 nan 0.000 0.504 21 R N -1.583 118.822 120.500 -0.158 0.000 2.774 21 R HA 0.740 5.080 4.340 0.000 0.000 0.272 21 R C -0.467 175.715 176.300 -0.196 0.000 1.000 21 R CA -0.399 55.624 56.100 -0.127 0.000 0.906 21 R CB 2.795 33.044 30.300 -0.084 0.000 1.227 21 R HN -0.246 nan 8.270 nan 0.000 0.468 22 V N -0.179 119.680 119.914 -0.092 0.000 3.442 22 V HA 0.296 4.416 4.120 0.000 0.000 0.205 22 V C -0.769 175.355 176.094 0.050 0.000 1.320 22 V CA 0.005 62.267 62.300 -0.063 0.000 1.306 22 V CB 0.372 32.154 31.823 -0.069 0.000 1.267 22 V HN 0.763 nan 8.190 nan 0.000 0.538 23 E N 1.026 121.260 120.200 0.058 0.000 7.359 23 E HA -0.064 4.286 4.350 0.000 0.000 0.193 23 E C -0.367 176.262 176.600 0.047 0.000 0.917 23 E CA 0.026 56.489 56.400 0.104 0.000 1.666 23 E CB -0.573 29.212 29.700 0.141 0.000 0.897 23 E HN 0.608 nan 8.360 nan 0.000 0.277 24 K N 1.962 122.377 120.400 0.024 0.000 2.433 24 K HA -0.161 4.159 4.320 0.000 0.000 0.247 24 K C -0.594 175.997 176.600 -0.014 0.000 1.047 24 K CA 0.986 57.269 56.287 -0.006 0.000 1.122 24 K CB 0.215 32.705 32.500 -0.017 0.000 0.719 24 K HN 0.457 nan 8.250 nan 0.000 0.443 25 L N 2.363 123.567 121.223 -0.032 0.000 2.389 25 L HA 0.275 4.615 4.340 0.000 0.000 0.249 25 L C -0.418 176.439 176.870 -0.022 0.000 1.083 25 L CA -0.989 53.831 54.840 -0.033 0.000 0.876 25 L CB 1.909 43.933 42.059 -0.059 0.000 1.489 25 L HN 0.641 nan 8.230 nan 0.000 0.412 26 D N 1.459 121.851 120.400 -0.013 0.000 3.134 26 D HA 0.197 4.837 4.640 0.000 0.000 0.248 26 D C 0.354 176.666 176.300 0.021 0.000 1.273 26 D CA 0.131 54.133 54.000 0.004 0.000 0.904 26 D CB 0.796 41.599 40.800 0.005 0.000 1.089 26 D HN 0.482 nan 8.370 nan 0.000 0.478 27 A N 0.608 123.448 122.820 0.034 0.000 2.577 27 A HA 0.113 4.433 4.320 0.000 0.000 0.280 27 A C 1.440 179.124 177.584 0.166 0.000 1.331 27 A CA -0.304 51.804 52.037 0.117 0.000 0.935 27 A CB -0.095 18.973 19.000 0.114 0.000 1.082 27 A HN 0.192 nan 8.150 nan 0.000 0.525 28 E N 0.104 120.355 120.200 0.086 0.000 2.917 28 E HA -0.274 4.076 4.350 0.000 0.000 0.214 28 E C -1.444 175.199 176.600 0.071 0.000 0.927 28 E CA 2.109 58.546 56.400 0.062 0.000 1.634 28 E CB -2.477 27.245 29.700 0.037 0.000 1.587 28 E HN 0.546 nan 8.360 nan 0.000 0.442 29 P HA 0.092 nan 4.420 nan 0.000 0.274 29 P C 0.196 177.467 177.300 -0.047 0.000 1.237 29 P CA 0.548 63.649 63.100 0.002 0.000 0.793 29 P CB 0.690 32.372 31.700 -0.029 0.000 0.977 30 G N 0.275 109.018 108.800 -0.096 0.000 3.379 30 G HA2 0.290 4.250 3.960 0.000 0.000 0.253 30 G HA3 0.290 4.250 3.960 0.000 0.000 0.253 30 G C 0.662 175.345 174.900 -0.361 0.000 1.262 30 G CA 0.437 45.430 45.100 -0.177 0.000 0.959 30 G HN 0.569 nan 8.290 nan 0.000 0.524 31 A N -0.957 121.621 122.820 -0.404 0.000 2.591 31 A HA 0.384 4.704 4.320 0.000 0.000 0.204 31 A C 1.275 178.692 177.584 -0.278 0.000 1.410 31 A CA 0.280 52.130 52.037 -0.312 0.000 1.065 31 A CB 0.221 19.133 19.000 -0.147 0.000 1.362 31 A HN 0.229 nan 8.150 nan 0.000 0.566 32 T N 0.417 114.823 114.554 -0.246 0.000 2.589 32 T HA 0.397 4.747 4.350 0.000 0.000 0.342 32 T C -0.034 174.741 174.700 0.125 0.000 1.044 32 T CA 0.719 62.821 62.100 0.003 0.000 1.020 32 T CB 0.569 69.523 68.868 0.142 0.000 1.070 32 T HN 0.461 nan 8.240 nan 0.000 0.524 33 V N 0.184 120.192 119.914 0.157 0.000 2.891 33 V HA 0.576 4.696 4.120 0.000 0.000 0.304 33 V C -0.415 175.735 176.094 0.094 0.000 1.171 33 V CA -0.885 61.500 62.300 0.142 0.000 0.943 33 V CB 1.995 33.861 31.823 0.070 0.000 1.037 33 V HN 0.926 nan 8.190 nan 0.000 0.427 34 E N 2.781 123.022 120.200 0.068 0.000 2.410 34 E HA 0.722 5.072 4.350 0.000 0.000 0.269 34 E C -1.843 174.770 176.600 0.021 0.000 0.937 34 E CA -0.935 55.484 56.400 0.031 0.000 0.793 34 E CB 2.530 32.234 29.700 0.006 0.000 1.314 34 E HN 0.658 nan 8.360 nan 0.000 0.447 35 L N 3.923 125.156 121.223 0.015 0.000 2.295 35 L HA 0.405 4.745 4.340 0.000 0.000 0.281 35 L C -1.848 175.029 176.870 0.011 0.000 1.018 35 L CA -1.541 53.307 54.840 0.014 0.000 0.841 35 L CB 1.182 43.249 42.059 0.014 0.000 1.218 35 L HN 0.510 nan 8.230 nan 0.000 0.424 36 P HA 0.362 nan 4.420 nan 0.000 0.320 36 P C -0.305 177.003 177.300 0.014 0.000 1.421 36 P CA -0.030 63.078 63.100 0.013 0.000 0.868 36 P CB 0.971 32.682 31.700 0.018 0.000 2.140 37 V N -1.842 118.081 119.914 0.016 0.000 3.130 37 V HA 0.544 4.664 4.120 0.000 0.000 0.308 37 V C -0.505 175.598 176.094 0.015 0.000 1.413 37 V CA -0.766 61.542 62.300 0.013 0.000 1.053 37 V CB 2.002 33.830 31.823 0.009 0.000 1.075 37 V HN 0.363 nan 8.190 nan 0.000 0.465 38 L N 0.136 121.368 121.223 0.014 0.000 2.518 38 L HA 0.505 4.845 4.340 0.000 0.000 0.257 38 L C -1.174 175.708 176.870 0.020 0.000 0.980 38 L CA -0.487 54.364 54.840 0.018 0.000 0.837 38 L CB 2.266 44.340 42.059 0.025 0.000 1.410 38 L HN 0.485 nan 8.230 nan 0.000 0.410 39 L N 4.445 125.683 121.223 0.025 0.000 3.016 39 L HA 0.317 4.657 4.340 0.000 0.000 0.267 39 L C -1.001 175.897 176.870 0.046 0.000 1.182 39 L CA 0.226 55.083 54.840 0.028 0.000 0.997 39 L CB 0.541 42.609 42.059 0.016 0.000 1.354 39 L HN 0.498 nan 8.230 nan 0.000 0.569 40 L N -3.164 118.099 121.223 0.067 0.000 2.511 40 L HA 0.511 4.851 4.340 0.000 0.000 0.247 40 L C 0.569 177.508 176.870 0.115 0.000 1.180 40 L CA -0.129 54.764 54.840 0.087 0.000 0.919 40 L CB -0.852 41.273 42.059 0.110 0.000 1.095 40 L HN 0.071 nan 8.230 nan 0.000 0.534 41 G N 2.041 110.889 108.800 0.080 0.000 2.808 41 G HA2 -0.003 3.957 3.960 0.000 0.000 0.470 41 G HA3 -0.003 3.957 3.960 0.000 0.000 0.470 41 G C 0.809 175.793 174.900 0.140 0.000 1.041 41 G CA 2.150 47.299 45.100 0.082 0.000 0.839 41 G HN 1.951 nan 8.290 nan 0.000 0.825 42 G N -2.302 106.582 108.800 0.141 0.000 4.275 42 G HA2 0.376 4.336 3.960 0.000 0.000 0.153 42 G HA3 0.376 4.336 3.960 0.000 0.000 0.153 42 G C 0.522 175.468 174.900 0.077 0.000 0.977 42 G CA 1.184 46.428 45.100 0.239 0.000 0.809 42 G HN 1.378 nan 8.290 nan 0.000 0.528 43 E N -0.203 120.007 120.200 0.016 0.000 4.537 43 E HA -0.421 3.929 4.350 0.000 0.000 0.247 43 E C 1.786 178.365 176.600 -0.035 0.000 0.792 43 E CA 2.072 58.449 56.400 -0.038 0.000 1.356 43 E CB -0.808 28.827 29.700 -0.108 0.000 1.709 43 E HN 0.479 nan 8.360 nan 0.000 0.385 44 K N -0.301 120.087 120.400 -0.019 0.000 1.975 44 K HA -0.162 4.158 4.320 0.000 0.000 0.230 44 K C 0.937 177.538 176.600 0.002 0.000 1.044 44 K CA 2.403 58.687 56.287 -0.005 0.000 1.022 44 K CB -0.344 32.178 32.500 0.037 0.000 0.739 44 K HN 0.189 nan 8.250 nan 0.000 0.446 45 T N 0.634 115.199 114.554 0.018 0.000 3.264 45 T HA 0.225 4.575 4.350 0.000 0.000 0.257 45 T C 0.334 175.043 174.700 0.015 0.000 0.976 45 T CA -0.401 61.707 62.100 0.015 0.000 0.908 45 T CB 0.413 69.292 68.868 0.019 0.000 1.082 45 T HN 0.106 nan 8.240 nan 0.000 0.567 46 V N -0.628 119.293 119.914 0.012 0.000 5.713 46 V HA 0.444 4.564 4.120 0.000 0.000 0.090 46 V C 0.834 176.930 176.094 0.004 0.000 0.847 46 V CA -0.389 61.918 62.300 0.013 0.000 1.307 46 V CB 0.998 32.836 31.823 0.025 0.000 2.300 46 V HN 0.135 nan 8.190 nan 0.000 0.453 47 V N -0.932 118.983 119.914 0.003 0.000 3.310 47 V HA 0.516 4.636 4.120 0.000 0.000 0.253 47 V C 0.419 176.505 176.094 -0.012 0.000 1.782 47 V CA 1.303 63.599 62.300 -0.006 0.000 1.024 47 V CB 0.550 32.372 31.823 -0.001 0.000 0.927 47 V HN 2.031 nan 8.190 nan 0.000 0.360 48 G N 2.346 111.147 108.800 0.002 0.000 2.883 48 G HA2 -0.116 3.844 3.960 0.000 0.000 0.219 48 G HA3 -0.116 3.844 3.960 0.000 0.000 0.219 48 G C -0.228 174.678 174.900 0.010 0.000 0.908 48 G CA 0.485 45.589 45.100 0.006 0.000 0.978 48 G HN 1.003 nan 8.290 nan 0.000 0.365 49 T N 5.472 120.042 114.554 0.026 0.000 2.890 49 T HA 0.636 4.986 4.350 0.000 0.000 0.295 49 T C -0.909 173.809 174.700 0.029 0.000 0.993 49 T CA -0.419 61.693 62.100 0.021 0.000 0.979 49 T CB 3.069 71.946 68.868 0.016 0.000 0.967 49 T HN 0.439 nan 8.240 nan 0.000 0.441 50 P HA 0.159 nan 4.420 nan 0.000 0.206 50 P C -0.265 177.047 177.300 0.021 0.000 1.093 50 P CA 0.282 63.398 63.100 0.028 0.000 0.703 50 P CB 0.058 31.772 31.700 0.023 0.000 0.622 51 V N -3.033 116.890 119.914 0.015 0.000 3.643 51 V HA -0.185 3.935 4.120 0.000 0.000 0.520 51 V C 0.383 176.483 176.094 0.010 0.000 0.682 51 V CA -0.031 62.276 62.300 0.011 0.000 2.076 51 V CB -1.924 29.905 31.823 0.010 0.000 2.490 51 V HN 0.285 nan 8.190 nan 0.000 0.513 52 V N 2.993 122.911 119.914 0.007 0.000 2.584 52 V HA 0.150 4.270 4.120 0.000 0.000 0.303 52 V C 1.335 177.432 176.094 0.005 0.000 1.035 52 V CA 1.620 63.923 62.300 0.004 0.000 1.172 52 V CB 0.087 31.912 31.823 0.003 0.000 0.896 52 V HN 1.466 nan 8.190 nan 0.000 0.486 53 E N 3.557 123.759 120.200 0.004 0.000 3.811 53 E HA -0.307 4.043 4.350 0.000 0.000 0.301 53 E C 1.267 177.872 176.600 0.009 0.000 0.657 53 E CA 2.175 58.578 56.400 0.004 0.000 1.066 53 E CB -1.415 28.287 29.700 0.003 0.000 1.589 53 E HN 1.998 nan 8.360 nan 0.000 0.431 54 G N -0.504 108.303 108.800 0.011 0.000 2.321 54 G HA2 -0.177 3.783 3.960 0.000 0.000 0.287 54 G HA3 -0.177 3.783 3.960 0.000 0.000 0.287 54 G C 0.396 175.305 174.900 0.015 0.000 1.018 54 G CA 0.830 45.940 45.100 0.016 0.000 0.855 54 G HN 1.386 nan 8.290 nan 0.000 0.507 55 A N 0.009 122.836 122.820 0.011 0.000 2.524 55 A HA 0.521 4.841 4.320 0.000 0.000 0.271 55 A C 1.451 179.042 177.584 0.011 0.000 1.097 55 A CA 1.463 53.506 52.037 0.010 0.000 0.791 55 A CB -0.074 18.931 19.000 0.008 0.000 1.028 55 A HN 1.918 nan 8.150 nan 0.000 0.518 56 S N 0.690 116.398 115.700 0.013 0.000 2.700 56 S HA 0.214 4.684 4.470 0.000 0.000 0.272 56 S C 0.691 175.299 174.600 0.013 0.000 1.052 56 S CA 0.657 58.865 58.200 0.013 0.000 1.317 56 S CB -0.203 63.007 63.200 0.016 0.000 1.212 56 S HN 1.603 nan 8.310 nan 0.000 0.675 57 V N 0.536 120.458 119.914 0.012 0.000 1.829 57 V HA -0.263 3.857 4.120 0.000 0.000 0.077 57 V C 0.909 177.011 176.094 0.014 0.000 0.722 57 V CA 1.306 63.613 62.300 0.012 0.000 1.573 57 V CB -2.370 29.459 31.823 0.011 0.000 1.665 57 V HN 0.617 nan 8.190 nan 0.000 0.866 58 V N 0.893 120.817 119.914 0.016 0.000 2.588 58 V HA 0.440 4.560 4.120 0.000 0.000 0.329 58 V C 1.584 177.689 176.094 0.019 0.000 1.688 58 V CA 0.656 62.967 62.300 0.018 0.000 1.686 58 V CB -0.847 30.988 31.823 0.020 0.000 1.383 58 V HN 0.736 nan 8.190 nan 0.000 0.492 59 A N 2.301 125.131 122.820 0.017 0.000 2.550 59 A HA 0.379 4.699 4.320 0.000 0.000 0.238 59 A C 0.539 178.133 177.584 0.017 0.000 1.783 59 A CA 0.394 52.441 52.037 0.017 0.000 0.940 59 A CB 0.095 19.104 19.000 0.015 0.000 1.597 59 A HN 0.664 nan 8.150 nan 0.000 0.713 60 E N -2.835 117.375 120.200 0.017 0.000 2.429 60 E HA 0.530 4.880 4.350 0.000 0.000 0.276 60 E C -0.726 175.886 176.600 0.019 0.000 0.953 60 E CA -0.873 55.537 56.400 0.017 0.000 0.787 60 E CB 0.979 30.687 29.700 0.014 0.000 1.307 60 E HN 0.357 nan 8.360 nan 0.000 0.458 61 V N 0.905 120.832 119.914 0.021 0.000 3.566 61 V HA 0.134 4.254 4.120 0.000 0.000 0.301 61 V C 0.363 176.480 176.094 0.038 0.000 1.105 61 V CA 0.111 62.428 62.300 0.029 0.000 1.142 61 V CB -0.071 31.769 31.823 0.027 0.000 1.107 61 V HN 0.527 nan 8.190 nan 0.000 0.481 62 L N 1.202 122.464 121.223 0.065 0.000 2.439 62 L HA 0.354 4.694 4.340 0.000 0.000 0.264 62 L C 0.406 177.436 176.870 0.268 0.000 1.531 62 L CA -0.247 54.655 54.840 0.103 0.000 0.727 62 L CB 0.626 42.715 42.059 0.050 0.000 0.952 62 L HN 0.829 nan 8.230 nan 0.000 0.521 63 G N -0.193 108.719 108.800 0.187 0.000 2.562 63 G HA2 0.565 4.525 3.960 0.000 0.000 0.275 63 G HA3 0.565 4.525 3.960 0.000 0.000 0.275 63 G C -0.487 174.554 174.900 0.234 0.000 1.196 63 G CA 0.038 45.212 45.100 0.122 0.000 0.908 63 G HN 0.618 nan 8.290 nan 0.000 0.524 64 H N -1.588 117.477 119.070 -0.009 0.000 4.908 64 H HA 0.078 4.634 4.556 0.000 0.000 0.713 64 H C -0.014 175.308 175.328 -0.009 0.000 1.958 64 H CA -0.527 55.514 56.048 -0.012 0.000 1.608 64 H CB -0.406 29.349 29.762 -0.012 0.000 3.539 64 H HN 0.848 nan 8.280 nan 0.000 0.498 65 G N 3.765 112.555 108.800 -0.016 0.000 3.197 65 G HA2 0.213 4.173 3.960 0.000 0.000 0.257 65 G HA3 0.213 4.173 3.960 0.000 0.000 0.257 65 G C 0.756 175.672 174.900 0.026 0.000 0.835 65 G CA -0.308 44.777 45.100 -0.025 0.000 2.001 65 G HN 0.778 nan 8.290 nan 0.000 0.625 66 R N -0.249 120.298 120.500 0.079 0.000 2.747 66 R HA 0.618 4.958 4.340 0.000 0.000 0.278 66 R C 0.822 177.150 176.300 0.047 0.000 1.153 66 R CA 0.313 56.460 56.100 0.079 0.000 1.206 66 R CB 0.768 31.140 30.300 0.119 0.000 1.161 66 R HN 0.052 nan 8.270 nan 0.000 0.589 67 G N -0.431 108.392 108.800 0.038 0.000 5.070 67 G HA2 0.019 3.979 3.960 0.000 0.000 0.249 67 G HA3 0.019 3.979 3.960 0.000 0.000 0.249 67 G C -0.747 174.166 174.900 0.023 0.000 0.931 67 G CA -0.190 44.926 45.100 0.026 0.000 0.753 67 G HN 0.834 nan 8.290 nan 0.000 0.320 68 K N 0.090 120.506 120.400 0.026 0.000 2.884 68 K HA -0.315 4.005 4.320 0.000 0.000 0.247 68 K C 0.564 177.179 176.600 0.023 0.000 0.951 68 K CA 1.337 57.636 56.287 0.020 0.000 0.706 68 K CB -1.392 31.113 32.500 0.008 0.000 1.240 68 K HN 0.247 nan 8.250 nan 0.000 0.484 69 K N 1.224 121.641 120.400 0.028 0.000 2.584 69 K HA 0.017 4.337 4.320 0.000 0.000 0.277 69 K C 1.050 177.677 176.600 0.045 0.000 0.960 69 K CA 0.924 57.230 56.287 0.031 0.000 0.975 69 K CB 0.234 32.751 32.500 0.029 0.000 0.885 69 K HN 0.473 nan 8.250 nan 0.000 0.515 70 I N -1.962 118.634 120.570 0.044 0.000 4.317 70 I HA 0.596 4.766 4.170 0.000 0.000 0.230 70 I C -0.570 175.585 176.117 0.063 0.000 1.377 70 I CA -1.007 60.330 61.300 0.061 0.000 1.268 70 I CB 0.848 38.877 38.000 0.048 0.000 1.507 70 I HN 0.282 nan 8.210 nan 0.000 0.552 71 L N 0.157 121.419 121.223 0.065 0.000 2.992 71 L HA 0.287 4.627 4.340 0.000 0.000 0.252 71 L C -0.264 176.635 176.870 0.048 0.000 0.983 71 L CA -0.405 54.465 54.840 0.050 0.000 1.005 71 L CB 1.694 43.784 42.059 0.051 0.000 1.506 71 L HN 0.584 nan 8.230 nan 0.000 0.414 72 V N 1.209 121.136 119.914 0.023 0.000 3.930 72 V HA 0.527 4.647 4.120 0.000 0.000 0.279 72 V C 1.136 177.226 176.094 -0.006 0.000 1.009 72 V CA 1.065 63.370 62.300 0.009 0.000 1.018 72 V CB 0.936 32.753 31.823 -0.010 0.000 1.220 72 V HN 1.170 nan 8.190 nan 0.000 0.448 73 S N -2.258 113.409 115.700 -0.055 0.000 7.307 73 S HA 0.060 4.530 4.470 0.000 0.000 0.044 73 S C -0.308 174.119 174.600 -0.288 0.000 1.497 73 S CA -0.071 58.032 58.200 -0.161 0.000 1.013 73 S CB -0.364 62.775 63.200 -0.102 0.000 1.040 73 S HN 0.821 nan 8.310 nan 0.000 0.539 74 K N 0.712 120.963 120.400 -0.247 0.000 7.055 74 K HA -0.110 4.210 4.320 0.000 0.000 0.623 74 K C -1.885 174.402 176.600 -0.521 0.000 2.571 74 K CA 0.985 57.157 56.287 -0.192 0.000 1.982 74 K CB -1.071 31.365 32.500 -0.107 0.000 2.344 74 K HN 0.455 nan 8.250 nan 0.000 0.202 75 F N 2.222 122.214 119.950 0.070 0.000 2.453 75 F HA 0.224 4.751 4.527 0.000 0.000 0.358 75 F C 0.583 176.410 175.800 0.046 0.000 1.129 75 F CA -0.709 57.321 58.000 0.050 0.000 1.200 75 F CB 1.164 40.195 39.000 0.051 0.000 1.431 75 F HN 0.204 nan 8.300 nan 0.000 0.503 76 K N 1.946 122.401 120.400 0.093 0.000 3.233 76 K HA 0.348 4.668 4.320 0.000 0.000 0.283 76 K C 0.560 177.206 176.600 0.076 0.000 1.209 76 K CA -0.309 56.022 56.287 0.073 0.000 1.197 76 K CB 0.014 32.527 32.500 0.021 0.000 1.431 76 K HN 0.524 nan 8.250 nan 0.000 0.326 77 A N 2.129 125.019 122.820 0.117 0.000 2.524 77 A HA 0.058 4.378 4.320 0.000 0.000 0.250 77 A C 0.188 177.806 177.584 0.057 0.000 1.078 77 A CA 0.320 52.408 52.037 0.085 0.000 0.761 77 A CB 0.229 19.282 19.000 0.088 0.000 1.012 77 A HN 0.260 nan 8.150 nan 0.000 0.500 78 K N 2.631 123.054 120.400 0.039 0.000 2.477 78 K HA 0.712 5.032 4.320 0.000 0.000 0.255 78 K C -0.837 175.778 176.600 0.024 0.000 0.952 78 K CA -0.416 55.886 56.287 0.026 0.000 0.826 78 K CB 1.968 34.477 32.500 0.015 0.000 1.331 78 K HN 0.441 nan 8.250 nan 0.000 0.437 79 V N 0.705 120.634 119.914 0.025 0.000 5.812 79 V HA 0.376 4.496 4.120 0.000 0.000 0.082 79 V C -1.252 174.863 176.094 0.035 0.000 0.847 79 V CA -0.308 62.009 62.300 0.028 0.000 1.309 79 V CB 0.629 32.471 31.823 0.031 0.000 2.393 79 V HN 0.791 nan 8.190 nan 0.000 0.406 80 Q N -0.703 119.126 119.800 0.049 0.000 3.004 80 Q HA 0.252 4.592 4.340 0.000 0.000 0.201 80 Q C -1.774 174.274 176.000 0.080 0.000 0.932 80 Q CA -0.428 55.418 55.803 0.071 0.000 1.222 80 Q CB -0.482 28.289 28.738 0.056 0.000 1.718 80 Q HN 0.451 nan 8.270 nan 0.000 0.591 81 Y N 3.166 123.472 120.300 0.010 0.000 2.637 81 Y HA 0.005 4.555 4.550 0.000 0.000 0.407 81 Y C 0.429 176.337 175.900 0.013 0.000 1.133 81 Y CA 1.923 60.030 58.100 0.011 0.000 1.581 81 Y CB 0.230 38.696 38.460 0.009 0.000 1.069 81 Y HN 0.528 nan 8.280 nan 0.000 0.488 82 R N 3.802 124.356 120.500 0.089 0.000 3.233 82 R HA 0.183 4.523 4.340 0.000 0.000 0.301 82 R C -1.506 174.810 176.300 0.027 0.000 1.018 82 R CA -0.416 55.721 56.100 0.062 0.000 0.989 82 R CB 0.486 30.826 30.300 0.065 0.000 1.393 82 R HN 0.780 nan 8.270 nan 0.000 0.370 83 R N 2.127 122.638 120.500 0.017 0.000 2.873 83 R HA 0.576 4.916 4.340 0.000 0.000 0.264 83 R C -0.435 175.887 176.300 0.037 0.000 1.026 83 R CA -1.162 54.947 56.100 0.015 0.000 1.002 83 R CB 1.452 31.746 30.300 -0.009 0.000 1.174 83 R HN 0.210 nan 8.270 nan 0.000 0.488 84 K N 0.864 121.297 120.400 0.054 0.000 3.446 84 K HA 0.087 4.407 4.320 0.000 0.000 0.168 84 K C 0.124 176.794 176.600 0.116 0.000 1.108 84 K CA -0.039 56.297 56.287 0.082 0.000 0.738 84 K CB 0.399 32.955 32.500 0.094 0.000 0.912 84 K HN 0.546 nan 8.250 nan 0.000 0.541 85 K N -0.042 120.411 120.400 0.088 0.000 2.362 85 K HA 0.002 4.322 4.320 0.000 0.000 0.200 85 K C 0.806 177.487 176.600 0.135 0.000 1.046 85 K CA 1.077 57.426 56.287 0.103 0.000 0.952 85 K CB 0.025 32.559 32.500 0.056 0.000 0.753 85 K HN 0.433 nan 8.250 nan 0.000 0.466 86 G N 1.727 110.586 108.800 0.099 0.000 2.800 86 G HA2 -0.124 3.836 3.960 0.000 0.000 0.268 86 G HA3 -0.124 3.836 3.960 0.000 0.000 0.268 86 G C -0.812 174.097 174.900 0.016 0.000 0.707 86 G CA 0.225 45.350 45.100 0.041 0.000 2.070 86 G HN 0.388 nan 8.290 nan 0.000 0.579 87 H N -0.274 118.888 119.070 0.154 0.000 3.278 87 H HA 0.228 4.784 4.556 0.000 0.000 0.326 87 H C -0.847 174.760 175.328 0.465 0.000 1.113 87 H CA -0.665 55.524 56.048 0.235 0.000 1.553 87 H CB 1.384 31.226 29.762 0.134 0.000 1.997 87 H HN 0.479 nan 8.280 nan 0.000 0.456 88 R N 3.244 123.985 120.500 0.402 0.000 2.360 88 R HA 0.322 4.662 4.340 0.000 0.000 0.318 88 R C -1.088 175.437 176.300 0.376 0.000 0.950 88 R CA -0.728 55.571 56.100 0.333 0.000 0.837 88 R CB 1.311 31.702 30.300 0.153 0.000 1.165 88 R HN 0.353 nan 8.270 nan 0.000 0.458 89 Q N 6.009 126.095 119.800 0.477 0.000 2.340 89 Q HA 0.337 4.677 4.340 0.000 0.000 0.259 89 Q C -2.055 174.097 176.000 0.253 0.000 0.964 89 Q CA -2.007 54.043 55.803 0.412 0.000 0.900 89 Q CB 1.873 30.964 28.738 0.589 0.000 1.228 89 Q HN 0.420 nan 8.270 nan 0.000 0.449 90 P HA 0.027 nan 4.420 nan 0.000 0.233 90 P C -0.968 176.456 177.300 0.208 0.000 1.157 90 P CA -0.035 63.154 63.100 0.148 0.000 0.876 90 P CB 0.557 32.311 31.700 0.090 0.000 0.947 91 Y N 1.144 121.484 120.300 0.066 0.000 2.538 91 Y HA -0.220 4.330 4.550 0.000 0.000 0.028 91 Y C 0.614 176.535 175.900 0.036 0.000 1.731 91 Y CA 0.528 58.660 58.100 0.053 0.000 1.396 91 Y CB -1.481 37.013 38.460 0.057 0.000 2.043 91 Y HN 0.099 nan 8.280 nan 0.000 0.259 92 T N 2.663 117.040 114.554 -0.296 0.000 2.906 92 T HA 0.346 4.696 4.350 0.000 0.000 0.320 92 T C -0.071 174.682 174.700 0.087 0.000 1.088 92 T CA 0.269 62.305 62.100 -0.108 0.000 1.120 92 T CB 1.726 70.473 68.868 -0.202 0.000 1.000 92 T HN 0.628 nan 8.240 nan 0.000 0.550 93 E N 0.703 120.937 120.200 0.057 0.000 2.416 93 E HA 0.635 4.985 4.350 0.000 0.000 0.273 93 E C -1.695 174.927 176.600 0.036 0.000 0.935 93 E CA -1.036 55.407 56.400 0.071 0.000 0.784 93 E CB 1.910 31.647 29.700 0.061 0.000 1.301 93 E HN 0.670 nan 8.360 nan 0.000 0.454 94 L N 3.923 125.159 121.223 0.022 0.000 2.620 94 L HA 0.254 4.594 4.340 0.000 0.000 0.261 94 L C -1.263 175.601 176.870 -0.011 0.000 0.978 94 L CA -0.614 54.225 54.840 -0.002 0.000 0.897 94 L CB 1.484 43.523 42.059 -0.033 0.000 1.207 94 L HN 0.501 nan 8.230 nan 0.000 0.425 95 L N 5.330 126.566 121.223 0.022 0.000 2.399 95 L HA 0.368 4.708 4.340 0.000 0.000 0.257 95 L C 0.217 177.126 176.870 0.064 0.000 1.236 95 L CA 0.490 55.345 54.840 0.024 0.000 1.144 95 L CB -0.074 42.004 42.059 0.030 0.000 1.379 95 L HN 0.410 nan 8.230 nan 0.000 0.414 96 I N 2.634 123.212 120.570 0.014 0.000 3.269 96 I HA 0.100 4.270 4.170 0.000 0.000 0.287 96 I C 0.533 176.677 176.117 0.044 0.000 1.152 96 I CA -0.199 61.125 61.300 0.040 0.000 1.263 96 I CB 0.642 38.605 38.000 -0.062 0.000 1.439 96 I HN 0.447 nan 8.210 nan 0.000 0.637 97 K N 2.399 122.835 120.400 0.060 0.000 3.513 97 K HA 0.077 4.397 4.320 0.000 0.000 0.164 97 K C -0.476 176.143 176.600 0.031 0.000 1.041 97 K CA -0.340 55.965 56.287 0.031 0.000 0.761 97 K CB -0.103 32.416 32.500 0.031 0.000 0.811 97 K HN 0.482 nan 8.250 nan 0.000 0.510 98 E N 1.232 121.445 120.200 0.022 0.000 2.533 98 E HA -0.122 4.228 4.350 0.000 0.000 0.269 98 E C 0.205 176.814 176.600 0.015 0.000 1.234 98 E CA 0.479 56.892 56.400 0.021 0.000 1.086 98 E CB 0.438 30.143 29.700 0.008 0.000 1.016 98 E HN 0.222 nan 8.360 nan 0.000 0.479 99 I N -0.923 119.656 120.570 0.016 0.000 3.489 99 I HA 0.062 4.232 4.170 0.000 0.000 0.273 99 I C 1.022 177.147 176.117 0.013 0.000 0.979 99 I CA 0.094 61.401 61.300 0.013 0.000 2.160 99 I CB -0.835 37.173 38.000 0.014 0.000 1.637 99 I HN 0.633 nan 8.210 nan 0.000 0.449 100 R N 1.628 122.137 120.500 0.015 0.000 2.543 100 R HA 0.630 4.970 4.340 0.000 0.000 0.268 100 R C -0.063 176.248 176.300 0.018 0.000 1.067 100 R CA -0.235 55.875 56.100 0.016 0.000 1.142 100 R CB 1.062 31.371 30.300 0.016 0.000 1.110 100 R HN 0.253 nan 8.270 nan 0.000 0.549 101 G N 0.000 108.812 108.800 0.020 0.000 5.446 101 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 101 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 101 G CA 0.000 45.113 45.100 0.022 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925