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 1wnr_1_G DATA FIRST_RESID 1 DATA SEQUENCE MIKPLGDRVV VKRIEEEPKT KGGIVXXXXX XXXPQKGKVI AVGTGRVLEN DATA SEQUENCE GQRVPLEVKE GDIVVFAKYG GTEIEIDGEE YVILSERDLL AVLQ 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 0.000 176.256 176.300 -0.074 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.055 0.000 0.988 1 M CB 0.000 32.559 32.600 -0.068 0.000 1.302 2 I N 2.966 123.466 120.570 -0.117 0.000 2.342 2 I HA 0.287 4.457 4.170 -0.000 0.000 0.291 2 I C -0.370 175.687 176.117 -0.100 0.000 1.010 2 I CA -0.212 61.013 61.300 -0.126 0.000 1.308 2 I CB 1.206 39.080 38.000 -0.210 0.000 1.400 2 I HN 0.292 nan 8.210 nan 0.000 0.488 3 K N 8.658 129.015 120.400 -0.072 0.000 2.464 3 K HA 0.446 4.766 4.320 -0.000 0.000 0.252 3 K C -2.537 174.031 176.600 -0.054 0.000 1.000 3 K CA -1.616 54.636 56.287 -0.058 0.000 0.951 3 K CB 1.205 33.680 32.500 -0.042 0.000 1.183 3 K HN 0.235 nan 8.250 nan 0.000 0.445 4 P HA 0.027 nan 4.420 nan 0.000 0.269 4 P C -0.760 176.518 177.300 -0.038 0.000 1.209 4 P CA -0.141 62.928 63.100 -0.051 0.000 0.776 4 P CB 0.619 32.286 31.700 -0.055 0.000 0.876 5 L N 1.566 122.769 121.223 -0.032 0.000 2.334 5 L HA 0.526 4.866 4.340 -0.000 0.000 0.275 5 L C 1.430 178.287 176.870 -0.022 0.000 1.036 5 L CA 0.077 54.902 54.840 -0.025 0.000 0.807 5 L CB 0.902 42.949 42.059 -0.021 0.000 1.231 5 L HN 0.765 nan 8.230 nan 0.000 0.438 6 G N 2.474 111.263 108.800 -0.018 0.000 2.583 6 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.292 6 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.292 6 G C 0.248 175.138 174.900 -0.017 0.000 1.203 6 G CA 0.621 45.712 45.100 -0.016 0.000 0.987 6 G HN 0.815 nan 8.290 nan 0.000 0.554 7 D N 1.507 121.898 120.400 -0.015 0.000 2.676 7 D HA 0.387 5.027 4.640 -0.000 0.000 0.239 7 D C 1.056 177.344 176.300 -0.021 0.000 1.213 7 D CA 0.191 54.182 54.000 -0.015 0.000 0.835 7 D CB -0.143 40.650 40.800 -0.011 0.000 1.009 7 D HN 0.482 nan 8.370 nan 0.000 0.479 8 R N -0.812 119.671 120.500 -0.027 0.000 2.919 8 R HA 0.727 5.067 4.340 -0.000 0.000 0.260 8 R C -0.919 175.354 176.300 -0.044 0.000 1.067 8 R CA -1.207 54.870 56.100 -0.038 0.000 1.003 8 R CB 2.119 32.395 30.300 -0.040 0.000 1.192 8 R HN 0.009 nan 8.270 nan 0.000 0.488 9 V N -2.160 117.719 119.914 -0.059 0.000 3.049 9 V HA 0.645 4.765 4.120 -0.000 0.000 0.309 9 V C -0.979 175.066 176.094 -0.081 0.000 1.148 9 V CA -0.883 61.380 62.300 -0.062 0.000 0.990 9 V CB 2.210 34.001 31.823 -0.053 0.000 1.039 9 V HN 0.399 nan 8.190 nan 0.000 0.430 10 V N 3.685 123.550 119.914 -0.082 0.000 2.357 10 V HA 0.707 4.827 4.120 -0.000 0.000 0.284 10 V C 0.108 176.170 176.094 -0.054 0.000 1.018 10 V CA -0.108 62.137 62.300 -0.092 0.000 0.841 10 V CB 1.329 33.057 31.823 -0.160 0.000 0.991 10 V HN 1.236 nan 8.190 nan 0.000 0.437 11 V N 2.548 122.449 119.914 -0.023 0.000 2.769 11 V HA 0.705 4.825 4.120 -0.000 0.000 0.312 11 V C -0.487 175.702 176.094 0.160 0.000 1.061 11 V CA -1.050 61.276 62.300 0.042 0.000 0.931 11 V CB 1.845 33.665 31.823 -0.005 0.000 1.010 11 V HN 0.826 nan 8.190 nan 0.000 0.433 12 K N 3.893 124.414 120.400 0.202 0.000 2.234 12 K HA 0.460 4.780 4.320 -0.000 0.000 0.277 12 K C 0.293 176.983 176.600 0.149 0.000 1.038 12 K CA -0.635 55.774 56.287 0.203 0.000 0.888 12 K CB 1.037 33.651 32.500 0.191 0.000 1.091 12 K HN 0.935 nan 8.250 nan 0.000 0.467 13 R N 3.694 124.278 120.500 0.139 0.000 2.827 13 R HA 0.189 4.529 4.340 -0.000 0.000 0.269 13 R C -0.500 175.853 176.300 0.089 0.000 1.048 13 R CA 0.123 56.325 56.100 0.169 0.000 1.173 13 R CB 0.443 30.841 30.300 0.164 0.000 1.070 13 R HN 0.624 nan 8.270 nan 0.000 0.498 14 I N 1.887 122.496 120.570 0.065 0.000 2.499 14 I HA 0.192 4.362 4.170 -0.000 0.000 0.288 14 I C -0.232 175.884 176.117 -0.002 0.000 1.048 14 I CA -0.632 60.683 61.300 0.025 0.000 1.062 14 I CB 2.010 40.022 38.000 0.021 0.000 1.238 14 I HN 0.560 nan 8.210 nan 0.000 0.426 15 E N 4.227 124.423 120.200 -0.006 0.000 2.338 15 E HA 0.093 4.443 4.350 -0.000 0.000 0.272 15 E C -0.389 176.196 176.600 -0.024 0.000 1.029 15 E CA -0.238 56.152 56.400 -0.017 0.000 0.872 15 E CB 1.396 31.088 29.700 -0.012 0.000 1.015 15 E HN 0.406 nan 8.360 nan 0.000 0.417 16 E N 2.177 122.355 120.200 -0.036 0.000 2.409 16 E HA -0.038 4.312 4.350 -0.000 0.000 0.257 16 E C -0.454 176.129 176.600 -0.028 0.000 1.150 16 E CA 0.054 56.431 56.400 -0.039 0.000 0.942 16 E CB 0.562 30.231 29.700 -0.052 0.000 0.979 16 E HN 0.208 nan 8.360 nan 0.000 0.447 17 E N 2.508 122.693 120.200 -0.026 0.000 2.344 17 E HA 0.177 4.527 4.350 -0.000 0.000 0.270 17 E C -1.983 174.605 176.600 -0.020 0.000 1.021 17 E CA -1.552 54.837 56.400 -0.020 0.000 0.887 17 E CB 0.402 30.091 29.700 -0.018 0.000 0.997 17 E HN 0.364 nan 8.360 nan 0.000 0.429 18 P HA 0.112 nan 4.420 nan 0.000 0.271 18 P C -0.532 176.760 177.300 -0.014 0.000 1.216 18 P CA 0.079 63.170 63.100 -0.014 0.000 0.776 18 P CB 0.636 32.330 31.700 -0.011 0.000 0.881 19 K N 1.223 121.615 120.400 -0.014 0.000 2.130 19 K HA 0.518 4.838 4.320 -0.000 0.000 0.268 19 K C -0.178 176.416 176.600 -0.010 0.000 0.983 19 K CA -0.472 55.807 56.287 -0.013 0.000 0.893 19 K CB 1.071 33.562 32.500 -0.014 0.000 1.066 19 K HN 0.509 nan 8.250 nan 0.000 0.450 20 T N -0.807 113.741 114.554 -0.009 0.000 2.879 20 T HA 0.290 4.640 4.350 -0.000 0.000 0.290 20 T C -0.051 174.646 174.700 -0.007 0.000 0.993 20 T CA -0.957 61.139 62.100 -0.007 0.000 0.975 20 T CB 1.502 70.366 68.868 -0.006 0.000 0.981 20 T HN 0.593 nan 8.240 nan 0.000 0.439 21 K N 1.559 121.956 120.400 -0.006 0.000 2.618 21 K HA 0.470 4.790 4.320 -0.000 0.000 0.207 21 K C 1.221 177.818 176.600 -0.004 0.000 1.058 21 K CA 0.234 56.518 56.287 -0.005 0.000 1.086 21 K CB -0.568 31.928 32.500 -0.005 0.000 0.827 21 K HN 1.086 nan 8.250 nan 0.000 0.481 22 G N -0.613 108.185 108.800 -0.004 0.000 3.131 22 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.198 22 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.198 22 G C 0.673 175.571 174.900 -0.004 0.000 1.435 22 G CA -0.110 44.988 45.100 -0.004 0.000 1.016 22 G HN 0.435 nan 8.290 nan 0.000 0.499 23 G N -0.053 108.745 108.800 -0.004 0.000 2.722 23 G HA2 0.535 4.495 3.960 -0.000 0.000 0.201 23 G HA3 0.535 4.495 3.960 -0.000 0.000 0.201 23 G C 0.364 175.262 174.900 -0.004 0.000 1.926 23 G CA 0.762 45.860 45.100 -0.004 0.000 0.872 23 G HN 1.354 nan 8.290 nan 0.000 0.581 24 I N 0.702 121.270 120.570 -0.005 0.000 2.673 24 I HA 0.177 4.347 4.170 -0.000 0.000 0.257 24 I C -0.081 176.032 176.117 -0.006 0.000 1.625 24 I CA -0.662 60.635 61.300 -0.005 0.000 0.873 24 I CB 0.315 38.312 38.000 -0.005 0.000 1.534 24 I HN 0.148 nan 8.210 nan 0.000 0.508 35 Q N 1.146 120.607 119.800 -0.565 0.000 2.348 35 Q HA 0.601 4.941 4.340 -0.000 0.000 0.271 35 Q C -0.703 174.848 176.000 -0.748 0.000 1.067 35 Q CA -0.746 54.598 55.803 -0.765 0.000 0.839 35 Q CB 3.094 31.063 28.738 -1.281 0.000 1.354 35 Q HN 0.357 nan 8.270 nan 0.000 0.447 36 K N -0.116 120.035 120.400 -0.414 0.000 2.208 36 K HA 0.835 5.155 4.320 -0.000 0.000 0.247 36 K C -0.445 176.175 176.600 0.034 0.000 0.953 36 K CA -0.702 55.487 56.287 -0.164 0.000 0.837 36 K CB 2.041 34.492 32.500 -0.081 0.000 1.131 36 K HN 0.772 nan 8.250 nan 0.000 0.431 37 G N 1.008 109.919 108.800 0.185 0.000 2.673 37 G HA2 0.285 4.245 3.960 -0.000 0.000 0.292 37 G HA3 0.285 4.245 3.960 -0.000 0.000 0.292 37 G C -1.862 173.137 174.900 0.166 0.000 1.450 37 G CA -0.674 44.582 45.100 0.261 0.000 0.837 37 G HN 0.390 nan 8.290 nan 0.000 0.505 38 K N 1.055 121.532 120.400 0.129 0.000 2.240 38 K HA 0.553 4.873 4.320 -0.000 0.000 0.271 38 K C -0.181 176.466 176.600 0.080 0.000 1.018 38 K CA -0.552 55.789 56.287 0.090 0.000 0.874 38 K CB 1.492 34.038 32.500 0.076 0.000 1.098 38 K HN 0.235 nan 8.250 nan 0.000 0.458 39 V N 7.293 127.241 119.914 0.056 0.000 2.479 39 V HA 0.013 4.133 4.120 -0.000 0.000 0.281 39 V C 1.242 177.347 176.094 0.019 0.000 1.031 39 V CA 0.194 62.511 62.300 0.028 0.000 1.038 39 V CB 0.443 32.277 31.823 0.018 0.000 0.981 39 V HN 0.810 nan 8.190 nan 0.000 0.478 40 I N 2.061 122.632 120.570 0.001 0.000 4.181 40 I HA 0.730 4.900 4.170 -0.000 0.000 0.331 40 I C 0.616 176.704 176.117 -0.047 0.000 1.312 40 I CA 0.162 61.453 61.300 -0.015 0.000 1.146 40 I CB 0.570 38.562 38.000 -0.015 0.000 1.074 40 I HN 0.549 nan 8.210 nan 0.000 0.402 41 A N 1.500 124.287 122.820 -0.056 0.000 2.577 41 A HA 0.653 4.973 4.320 -0.000 0.000 0.297 41 A C -0.997 176.555 177.584 -0.052 0.000 1.060 41 A CA -0.220 51.780 52.037 -0.062 0.000 0.697 41 A CB 1.589 20.532 19.000 -0.095 0.000 1.281 41 A HN 0.460 nan 8.150 nan 0.000 0.402 42 V N 0.326 120.216 119.914 -0.041 0.000 2.823 42 V HA 0.996 5.116 4.120 -0.000 0.000 0.312 42 V C 0.500 176.575 176.094 -0.032 0.000 1.072 42 V CA 0.191 62.471 62.300 -0.034 0.000 0.937 42 V CB 1.385 33.194 31.823 -0.023 0.000 1.013 42 V HN 1.812 nan 8.190 nan 0.000 0.430 43 G N 2.016 110.798 108.800 -0.031 0.000 2.553 43 G HA2 0.394 4.354 3.960 -0.000 0.000 0.278 43 G HA3 0.394 4.354 3.960 -0.000 0.000 0.278 43 G C 0.907 175.794 174.900 -0.020 0.000 1.349 43 G CA 0.240 45.324 45.100 -0.027 0.000 1.037 43 G HN 1.561 nan 8.290 nan 0.000 0.508 44 T N -3.155 111.389 114.554 -0.018 0.000 3.100 44 T HA 0.443 4.793 4.350 -0.000 0.000 0.253 44 T C 1.211 175.905 174.700 -0.011 0.000 1.118 44 T CA 0.975 63.067 62.100 -0.014 0.000 1.058 44 T CB -0.404 68.456 68.868 -0.013 0.000 0.953 44 T HN 2.256 nan 8.240 nan 0.000 0.515 45 G N 1.477 110.270 108.800 -0.012 0.000 2.661 45 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.685 45 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.685 45 G C -0.607 174.288 174.900 -0.008 0.000 1.298 45 G CA -0.582 44.512 45.100 -0.010 0.000 0.855 45 G HN 0.677 nan 8.290 nan 0.000 0.560 46 R N -0.789 119.707 120.500 -0.006 0.000 2.615 46 R HA 0.599 4.939 4.340 -0.000 0.000 0.270 46 R C -0.150 176.147 176.300 -0.004 0.000 1.081 46 R CA -0.410 55.687 56.100 -0.005 0.000 1.154 46 R CB 0.790 31.088 30.300 -0.003 0.000 1.063 46 R HN 0.627 nan 8.270 nan 0.000 0.519 47 V N 4.792 124.703 119.914 -0.004 0.000 2.667 47 V HA 0.391 4.511 4.120 -0.000 0.000 0.308 47 V C 0.120 176.213 176.094 -0.002 0.000 1.048 47 V CA -0.830 61.468 62.300 -0.003 0.000 0.928 47 V CB 1.709 33.530 31.823 -0.004 0.000 1.004 47 V HN 0.653 nan 8.190 nan 0.000 0.444 48 L N 1.946 123.168 121.223 -0.002 0.000 2.358 48 L HA 0.535 4.875 4.340 -0.000 0.000 0.268 48 L C 1.294 178.164 176.870 -0.001 0.000 1.032 48 L CA -0.751 54.088 54.840 -0.001 0.000 0.805 48 L CB 1.070 43.128 42.059 -0.001 0.000 1.253 48 L HN 0.530 nan 8.230 nan 0.000 0.452 49 E N 1.396 121.595 120.200 -0.001 0.000 2.331 49 E HA -0.176 4.174 4.350 -0.000 0.000 0.199 49 E C 1.112 177.712 176.600 -0.001 0.000 1.008 49 E CA 0.943 57.342 56.400 -0.001 0.000 0.843 49 E CB -0.242 29.458 29.700 -0.000 0.000 0.761 49 E HN 0.625 nan 8.360 nan 0.000 0.507 50 N N -0.561 118.138 118.700 -0.001 0.000 2.322 50 N HA -0.000 4.740 4.740 -0.000 0.000 0.194 50 N C 1.247 176.756 175.510 -0.001 0.000 1.126 50 N CA 0.917 53.967 53.050 -0.001 0.000 0.845 50 N CB 0.583 39.069 38.487 -0.001 0.000 0.976 50 N HN 0.137 nan 8.380 nan 0.000 0.475 51 G N -0.113 108.686 108.800 -0.001 0.000 2.268 51 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.240 51 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.240 51 G C -0.121 174.777 174.900 -0.002 0.000 1.010 51 G CA 0.070 45.169 45.100 -0.002 0.000 0.618 51 G HN 0.493 nan 8.290 nan 0.000 0.516 52 Q N 0.478 120.277 119.800 -0.002 0.000 2.361 52 Q HA 0.384 4.724 4.340 -0.000 0.000 0.276 52 Q C 0.552 176.550 176.000 -0.002 0.000 1.022 52 Q CA 0.205 56.007 55.803 -0.002 0.000 0.898 52 Q CB 0.583 29.320 28.738 -0.001 0.000 1.246 52 Q HN 0.449 nan 8.270 nan 0.000 0.410 53 R N 2.093 122.591 120.500 -0.003 0.000 2.310 53 R HA 0.325 4.665 4.340 -0.000 0.000 0.324 53 R C -1.376 174.922 176.300 -0.003 0.000 0.955 53 R CA -0.457 55.641 56.100 -0.003 0.000 0.830 53 R CB 0.862 31.159 30.300 -0.004 0.000 1.154 53 R HN 0.392 nan 8.270 nan 0.000 0.458 54 V N 7.420 127.333 119.914 -0.003 0.000 2.408 54 V HA 0.240 4.360 4.120 -0.000 0.000 0.267 54 V C -1.940 174.152 176.094 -0.003 0.000 1.047 54 V CA -1.757 60.541 62.300 -0.002 0.000 0.937 54 V CB 1.020 32.842 31.823 -0.001 0.000 0.999 54 V HN 0.779 nan 8.190 nan 0.000 0.472 55 P HA 0.146 nan 4.420 nan 0.000 0.269 55 P C -0.144 177.154 177.300 -0.003 0.000 1.215 55 P CA -0.197 62.901 63.100 -0.004 0.000 0.780 55 P CB 0.493 32.191 31.700 -0.003 0.000 0.898 56 L N 1.930 123.151 121.223 -0.005 0.000 2.439 56 L HA 0.072 4.412 4.340 -0.000 0.000 0.269 56 L C 1.654 178.524 176.870 -0.001 0.000 1.179 56 L CA 0.305 55.142 54.840 -0.004 0.000 0.828 56 L CB 0.100 42.155 42.059 -0.007 0.000 1.106 56 L HN 0.522 nan 8.230 nan 0.000 0.467 57 E N 1.262 121.463 120.200 0.002 0.000 2.502 57 E HA 0.008 4.358 4.350 -0.000 0.000 0.194 57 E C -0.205 176.400 176.600 0.007 0.000 1.062 57 E CA -0.084 56.319 56.400 0.005 0.000 0.867 57 E CB 0.477 30.181 29.700 0.008 0.000 0.888 57 E HN 0.479 nan 8.360 nan 0.000 0.510 58 V N -1.527 118.391 119.914 0.006 0.000 3.046 58 V HA 0.595 4.715 4.120 -0.000 0.000 0.316 58 V C -0.602 175.495 176.094 0.004 0.000 1.104 58 V CA -1.056 61.249 62.300 0.009 0.000 1.006 58 V CB 1.892 33.724 31.823 0.014 0.000 1.058 58 V HN 0.076 nan 8.190 nan 0.000 0.440 59 K N 0.124 120.527 120.400 0.006 0.000 2.409 59 K HA 0.627 4.947 4.320 -0.000 0.000 0.252 59 K C -0.798 175.804 176.600 0.004 0.000 1.036 59 K CA -0.877 55.411 56.287 0.002 0.000 0.871 59 K CB 2.143 34.645 32.500 0.002 0.000 1.374 59 K HN 0.707 nan 8.250 nan 0.000 0.459 60 E N -0.257 119.943 120.200 0.000 0.000 2.414 60 E HA 0.184 4.534 4.350 -0.000 0.000 0.263 60 E C 0.500 177.106 176.600 0.009 0.000 1.000 60 E CA 1.266 57.667 56.400 0.002 0.000 0.914 60 E CB 0.603 30.301 29.700 -0.003 0.000 0.948 60 E HN 0.882 nan 8.360 nan 0.000 0.444 61 G N 3.408 112.218 108.800 0.016 0.000 2.475 61 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.209 61 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.209 61 G C -0.142 174.774 174.900 0.026 0.000 1.127 61 G CA -0.160 44.953 45.100 0.021 0.000 0.681 61 G HN 0.606 nan 8.290 nan 0.000 0.517 62 D N 1.784 122.198 120.400 0.024 0.000 2.601 62 D HA 0.313 4.953 4.640 -0.000 0.000 0.229 62 D C 0.763 177.089 176.300 0.042 0.000 1.140 62 D CA 0.554 54.571 54.000 0.029 0.000 0.862 62 D CB 0.471 41.287 40.800 0.027 0.000 1.192 62 D HN 0.284 nan 8.370 nan 0.000 0.480 63 I N 2.419 123.014 120.570 0.042 0.000 2.336 63 I HA 0.232 4.402 4.170 -0.000 0.000 0.292 63 I C 0.275 176.430 176.117 0.064 0.000 0.991 63 I CA -0.762 60.571 61.300 0.055 0.000 1.227 63 I CB 0.828 38.850 38.000 0.037 0.000 1.366 63 I HN 0.114 nan 8.210 nan 0.000 0.466 64 V N 5.284 125.261 119.914 0.106 0.000 2.864 64 V HA 0.750 4.870 4.120 -0.000 0.000 0.314 64 V C -0.386 175.798 176.094 0.150 0.000 1.073 64 V CA -0.738 61.639 62.300 0.128 0.000 0.956 64 V CB 2.152 34.068 31.823 0.156 0.000 1.023 64 V HN 0.325 nan 8.190 nan 0.000 0.435 65 V N 4.197 124.171 119.914 0.100 0.000 2.483 65 V HA 0.743 4.863 4.120 -0.000 0.000 0.295 65 V C -0.321 175.837 176.094 0.106 0.000 1.035 65 V CA -0.208 62.091 62.300 -0.000 0.000 0.896 65 V CB 0.969 32.774 31.823 -0.031 0.000 0.986 65 V HN 1.030 nan 8.190 nan 0.000 0.447 66 F N 1.911 121.856 119.950 -0.009 0.000 2.613 66 F HA 0.906 5.433 4.527 -0.000 0.000 0.310 66 F C 0.133 175.923 175.800 -0.015 0.000 1.085 66 F CA -1.536 56.461 58.000 -0.005 0.000 0.945 66 F CB 1.044 40.046 39.000 0.004 0.000 1.298 66 F HN 0.643 nan 8.300 nan 0.000 0.455 67 A N 2.620 125.568 122.820 0.212 0.000 2.598 67 A HA 0.128 4.448 4.320 -0.000 0.000 0.239 67 A C 0.374 178.018 177.584 0.100 0.000 1.032 67 A CA -0.097 52.006 52.037 0.110 0.000 0.760 67 A CB -0.137 18.943 19.000 0.133 0.000 0.946 67 A HN 0.886 nan 8.150 nan 0.000 0.512 68 K N 1.844 122.198 120.400 -0.077 0.000 2.326 68 K HA 0.273 4.593 4.320 -0.000 0.000 0.275 68 K C -0.348 176.215 176.600 -0.062 0.000 1.018 68 K CA 0.172 56.329 56.287 -0.217 0.000 0.962 68 K CB -0.037 32.172 32.500 -0.485 0.000 0.953 68 K HN 0.816 nan 8.250 nan 0.000 0.475 69 Y N -0.903 119.461 120.300 0.106 0.000 4.894 69 Y HA -0.286 4.264 4.550 0.000 0.000 0.270 69 Y C 0.895 176.854 175.900 0.098 0.000 0.930 69 Y CA -0.007 58.145 58.100 0.087 0.000 1.814 69 Y CB -1.590 36.902 38.460 0.052 0.000 1.235 69 Y HN 0.802 nan 8.280 nan 0.000 0.480 70 G N 0.854 109.819 108.800 0.275 0.000 2.503 70 G HA2 0.493 4.453 3.960 -0.000 0.000 0.257 70 G HA3 0.493 4.453 3.960 -0.000 0.000 0.257 70 G C 0.565 175.539 174.900 0.124 0.000 1.214 70 G CA 0.605 45.818 45.100 0.189 0.000 0.839 70 G HN 1.103 nan 8.290 nan 0.000 0.559 71 G N -0.546 108.284 108.800 0.050 0.000 2.757 71 G HA2 0.152 4.112 3.960 -0.000 0.000 0.638 71 G HA3 0.152 4.112 3.960 -0.000 0.000 0.638 71 G C -0.283 174.624 174.900 0.012 0.000 1.344 71 G CA -0.169 44.924 45.100 -0.011 0.000 0.855 71 G HN 1.116 nan 8.290 nan 0.000 0.537 72 T N 1.875 116.424 114.554 -0.008 0.000 2.786 72 T HA 0.524 4.874 4.350 -0.000 0.000 0.283 72 T C -0.077 174.634 174.700 0.018 0.000 0.992 72 T CA -0.522 61.584 62.100 0.009 0.000 0.954 72 T CB 1.422 70.291 68.868 0.002 0.000 0.934 72 T HN 0.506 nan 8.240 nan 0.000 0.440 73 E N 2.309 122.529 120.200 0.034 0.000 2.289 73 E HA 0.335 4.685 4.350 -0.000 0.000 0.278 73 E C -0.648 175.980 176.600 0.047 0.000 1.032 73 E CA -0.412 56.015 56.400 0.045 0.000 0.854 73 E CB 1.592 31.321 29.700 0.047 0.000 1.046 73 E HN 0.373 nan 8.360 nan 0.000 0.409 74 I N 1.982 122.595 120.570 0.070 0.000 2.500 74 I HA 0.128 4.298 4.170 -0.000 0.000 0.286 74 I C -0.614 175.567 176.117 0.108 0.000 1.063 74 I CA -0.497 60.851 61.300 0.081 0.000 1.062 74 I CB 1.714 39.764 38.000 0.085 0.000 1.223 74 I HN 0.388 nan 8.210 nan 0.000 0.435 75 E N 7.383 127.622 120.200 0.065 0.000 2.301 75 E HA 0.604 4.954 4.350 -0.000 0.000 0.275 75 E C -1.246 175.407 176.600 0.088 0.000 1.030 75 E CA -0.443 55.985 56.400 0.046 0.000 0.852 75 E CB 1.002 30.709 29.700 0.012 0.000 1.060 75 E HN 0.665 nan 8.360 nan 0.000 0.401 76 I N 4.177 124.817 120.570 0.117 0.000 2.590 76 I HA 0.094 4.264 4.170 -0.000 0.000 0.283 76 I C -1.349 174.841 176.117 0.122 0.000 1.154 76 I CA -0.489 60.896 61.300 0.142 0.000 1.067 76 I CB 1.593 39.723 38.000 0.217 0.000 1.243 76 I HN 0.674 nan 8.210 nan 0.000 0.451 77 D N 4.749 125.188 120.400 0.065 0.000 2.737 77 D HA -0.145 4.495 4.640 -0.000 0.000 0.243 77 D C 1.125 177.437 176.300 0.020 0.000 1.109 77 D CA 1.676 55.704 54.000 0.046 0.000 0.702 77 D CB -1.175 39.663 40.800 0.065 0.000 1.068 77 D HN 1.103 nan 8.370 nan 0.000 0.432 78 G N -1.027 107.775 108.800 0.003 0.000 2.205 78 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.269 78 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.269 78 G C 0.126 174.989 174.900 -0.062 0.000 0.977 78 G CA 0.868 45.956 45.100 -0.021 0.000 0.652 78 G HN 0.460 nan 8.290 nan 0.000 0.539 79 E N 0.904 121.051 120.200 -0.088 0.000 2.216 79 E HA 0.474 4.824 4.350 -0.000 0.000 0.279 79 E C 0.183 176.548 176.600 -0.392 0.000 0.997 79 E CA -0.326 55.919 56.400 -0.258 0.000 0.817 79 E CB 1.285 30.819 29.700 -0.277 0.000 1.096 79 E HN 0.588 nan 8.360 nan 0.000 0.393 80 E N 1.734 121.647 120.200 -0.479 0.000 2.202 80 E HA 0.456 4.806 4.350 -0.000 0.000 0.272 80 E C -0.875 175.364 176.600 -0.602 0.000 0.951 80 E CA -0.523 55.659 56.400 -0.362 0.000 0.813 80 E CB 1.292 30.898 29.700 -0.157 0.000 1.151 80 E HN 0.363 nan 8.360 nan 0.000 0.398 81 Y N -0.572 119.734 120.300 0.009 0.000 2.644 81 Y HA 0.468 5.018 4.550 -0.000 0.000 0.338 81 Y C -0.602 175.288 175.900 -0.016 0.000 1.119 81 Y CA -1.057 57.042 58.100 -0.002 0.000 1.060 81 Y CB 1.678 40.131 38.460 -0.012 0.000 1.294 81 Y HN 0.161 nan 8.280 nan 0.000 0.472 82 V N 2.813 122.808 119.914 0.135 0.000 2.531 82 V HA 0.423 4.543 4.120 -0.000 0.000 0.301 82 V C -0.633 175.423 176.094 -0.063 0.000 1.034 82 V CA -0.795 61.502 62.300 -0.006 0.000 0.865 82 V CB 1.806 33.556 31.823 -0.123 0.000 0.995 82 V HN 0.512 nan 8.190 nan 0.000 0.424 83 I N 6.063 126.598 120.570 -0.059 0.000 2.315 83 I HA 0.472 4.642 4.170 -0.000 0.000 0.291 83 I C -0.612 175.440 176.117 -0.110 0.000 1.006 83 I CA -0.125 61.131 61.300 -0.073 0.000 1.265 83 I CB 1.074 39.050 38.000 -0.041 0.000 1.387 83 I HN 0.363 nan 8.210 nan 0.000 0.475 84 L N 4.906 126.046 121.223 -0.138 0.000 2.354 84 L HA 0.469 4.809 4.340 -0.000 0.000 0.264 84 L C 0.042 176.860 176.870 -0.087 0.000 1.008 84 L CA -0.587 54.165 54.840 -0.147 0.000 0.819 84 L CB 2.203 44.103 42.059 -0.265 0.000 1.339 84 L HN 0.491 nan 8.230 nan 0.000 0.420 85 S N -0.061 115.604 115.700 -0.059 0.000 2.586 85 S HA 0.116 4.586 4.470 -0.000 0.000 0.274 85 S C 0.921 175.505 174.600 -0.026 0.000 1.281 85 S CA -0.307 57.873 58.200 -0.033 0.000 1.035 85 S CB 1.303 64.493 63.200 -0.017 0.000 0.962 85 S HN 0.777 nan 8.310 nan 0.000 0.512 86 E N 2.971 123.161 120.200 -0.017 0.000 2.085 86 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 86 E C 2.042 178.646 176.600 0.007 0.000 0.994 86 E CA 1.573 57.969 56.400 -0.006 0.000 0.801 86 E CB -0.203 29.494 29.700 -0.004 0.000 0.743 86 E HN 0.800 nan 8.360 nan 0.000 0.453 87 R N 0.068 120.572 120.500 0.007 0.000 2.200 87 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 87 R C 0.810 177.126 176.300 0.027 0.000 1.127 87 R CA 1.772 57.881 56.100 0.015 0.000 0.989 87 R CB -0.260 30.048 30.300 0.013 0.000 0.869 87 R HN 0.098 nan 8.270 nan 0.000 0.459 88 D N 0.717 121.133 120.400 0.027 0.000 2.340 88 D HA 0.140 4.780 4.640 -0.000 0.000 0.220 88 D C -0.050 176.304 176.300 0.089 0.000 1.039 88 D CA 0.437 54.469 54.000 0.053 0.000 0.866 88 D CB 0.211 41.034 40.800 0.037 0.000 0.913 88 D HN 0.182 nan 8.370 nan 0.000 0.523 89 L N 1.412 122.676 121.223 0.068 0.000 2.268 89 L HA 0.129 4.469 4.340 -0.000 0.000 0.289 89 L C 0.746 177.662 176.870 0.076 0.000 1.064 89 L CA -0.614 54.284 54.840 0.096 0.000 0.824 89 L CB 1.202 43.299 42.059 0.063 0.000 1.202 89 L HN -0.102 nan 8.230 nan 0.000 0.433 90 L N 3.174 124.448 121.223 0.085 0.000 2.027 90 L HA 0.099 4.439 4.340 -0.000 0.000 0.206 90 L C 0.996 177.889 176.870 0.038 0.000 1.074 90 L CA 1.226 56.097 54.840 0.051 0.000 0.745 90 L CB -0.887 41.194 42.059 0.038 0.000 0.898 90 L HN 0.778 nan 8.230 nan 0.000 0.433 91 A N -2.335 120.511 122.820 0.043 0.000 2.586 91 A HA 0.619 4.939 4.320 -0.000 0.000 0.290 91 A C -1.469 176.137 177.584 0.037 0.000 1.086 91 A CA -0.520 51.536 52.037 0.031 0.000 0.665 91 A CB 0.830 19.841 19.000 0.017 0.000 1.279 91 A HN -0.244 nan 8.150 nan 0.000 0.423 92 V N 0.974 120.905 119.914 0.028 0.000 2.472 92 V HA 0.467 4.587 4.120 -0.000 0.000 0.290 92 V C -0.405 175.700 176.094 0.019 0.000 1.037 92 V CA -0.364 61.953 62.300 0.029 0.000 0.908 92 V CB 1.363 33.200 31.823 0.024 0.000 0.985 92 V HN 0.638 nan 8.190 nan 0.000 0.454 93 L N 6.385 127.619 121.223 0.019 0.000 2.265 93 L HA 0.616 4.956 4.340 -0.000 0.000 0.289 93 L C 0.062 176.939 176.870 0.011 0.000 1.033 93 L CA -0.112 54.734 54.840 0.010 0.000 0.814 93 L CB 1.039 43.101 42.059 0.006 0.000 1.203 93 L HN 0.842 nan 8.230 nan 0.000 0.423 94 Q N 0.000 119.805 119.800 0.008 0.000 2.315 94 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 94 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 94 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 94 Q HN 0.000 nan 8.270 nan 0.000 0.481