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 3jtp_1_A DATA FIRST_RESID 8 DATA SEQUENCE LQFVLRFGDF EDVISLSKLN VNGSKTTLYS FENRYYLYVD FCDMTDEEVE DATA SEQUENCE NQLSIMLEYA NESSISIHRL EEYGKLIISE HALETIKKHF AS 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.971 176.870 0.168 0.000 1.165 8 L CA 0.000 54.914 54.840 0.123 0.000 0.813 8 L CB 0.000 42.078 42.059 0.032 0.000 0.961 9 Q N 0.266 120.032 119.800 -0.055 0.000 2.257 9 Q HA 0.817 5.157 4.340 0.000 0.000 0.262 9 Q C -1.830 173.975 176.000 -0.325 0.000 0.997 9 Q CA -0.243 55.506 55.803 -0.090 0.000 0.873 9 Q CB 2.470 31.209 28.738 0.001 0.000 1.312 9 Q HN 0.442 nan 8.270 nan 0.000 0.450 10 F N -0.097 119.819 119.950 -0.057 0.000 2.591 10 F HA 0.481 5.008 4.527 0.000 0.000 0.309 10 F C -0.901 174.927 175.800 0.045 0.000 1.098 10 F CA -0.991 57.029 58.000 0.035 0.000 0.937 10 F CB 1.633 40.687 39.000 0.090 0.000 1.250 10 F HN 0.170 nan 8.300 nan 0.000 0.447 11 V N 4.625 124.728 119.914 0.315 0.000 2.384 11 V HA 0.487 4.607 4.120 0.000 0.000 0.287 11 V C -0.417 175.864 176.094 0.312 0.000 1.020 11 V CA -0.618 61.879 62.300 0.328 0.000 0.850 11 V CB 1.536 33.532 31.823 0.290 0.000 0.987 11 V HN 0.503 nan 8.190 nan 0.000 0.436 12 L N 6.095 127.494 121.223 0.294 0.000 2.329 12 L HA 0.713 5.053 4.340 0.000 0.000 0.279 12 L C 0.124 177.063 176.870 0.116 0.000 1.014 12 L CA -0.784 54.145 54.840 0.148 0.000 0.814 12 L CB 1.807 43.902 42.059 0.060 0.000 1.257 12 L HN 0.711 nan 8.230 nan 0.000 0.424 13 R N 1.658 122.099 120.500 -0.099 0.000 2.460 13 R HA 0.685 5.025 4.340 0.000 0.000 0.303 13 R C -1.622 174.498 176.300 -0.301 0.000 0.968 13 R CA -0.479 55.458 56.100 -0.271 0.000 0.889 13 R CB 1.216 31.298 30.300 -0.364 0.000 1.123 13 R HN 0.279 nan 8.270 nan 0.000 0.455 14 F N 1.094 120.959 119.950 -0.141 0.000 2.458 14 F HA 0.395 4.922 4.527 -0.000 0.000 0.336 14 F C 1.452 177.270 175.800 0.029 0.000 1.114 14 F CA -0.720 57.280 58.000 0.000 0.000 0.987 14 F CB 2.403 41.444 39.000 0.068 0.000 1.130 14 F HN 0.903 nan 8.300 nan 0.000 0.458 15 G N 0.959 109.868 108.800 0.182 0.000 2.443 15 G HA2 -0.037 3.923 3.960 0.000 0.000 0.219 15 G HA3 -0.037 3.923 3.960 0.000 0.000 0.219 15 G C -0.250 174.782 174.900 0.220 0.000 1.131 15 G CA 0.881 46.069 45.100 0.148 0.000 0.775 15 G HN 0.680 nan 8.290 nan 0.000 0.547 16 D N -2.905 117.663 120.400 0.279 0.000 2.622 16 D HA 0.117 4.757 4.640 0.000 0.000 0.255 16 D C 0.274 176.674 176.300 0.167 0.000 1.246 16 D CA -1.161 53.013 54.000 0.290 0.000 0.795 16 D CB 0.083 40.997 40.800 0.189 0.000 1.369 16 D HN -0.154 nan 8.370 nan 0.000 0.425 17 F N 1.136 120.977 119.950 -0.182 0.000 2.202 17 F HA -0.120 4.407 4.527 0.000 0.000 0.301 17 F C 1.946 177.523 175.800 -0.371 0.000 1.082 17 F CA 1.608 59.248 58.000 -0.599 0.000 1.313 17 F CB -0.011 38.572 39.000 -0.694 0.000 1.024 17 F HN 0.316 nan 8.300 nan 0.000 0.495 18 E N -0.076 120.002 120.200 -0.204 0.000 2.110 18 E HA -0.206 4.144 4.350 0.000 0.000 0.193 18 E C 1.799 178.241 176.600 -0.263 0.000 0.988 18 E CA 1.414 57.672 56.400 -0.236 0.000 0.804 18 E CB -0.632 29.029 29.700 -0.065 0.000 0.745 18 E HN 0.460 nan 8.360 nan 0.000 0.458 19 D N 0.514 120.844 120.400 -0.117 0.000 2.183 19 D HA -0.073 4.567 4.640 0.000 0.000 0.203 19 D C 2.143 178.335 176.300 -0.179 0.000 0.969 19 D CA 0.481 54.492 54.000 0.019 0.000 0.842 19 D CB -0.062 40.952 40.800 0.357 0.000 0.957 19 D HN 0.019 nan 8.370 nan 0.000 0.484 20 V N 1.307 120.911 119.914 -0.517 0.000 2.261 20 V HA -0.227 3.893 4.120 0.000 0.000 0.246 20 V C 2.546 178.212 176.094 -0.713 0.000 1.047 20 V CA 1.158 62.916 62.300 -0.903 0.000 1.015 20 V CB -0.438 30.717 31.823 -1.115 0.000 0.642 20 V HN 0.171 nan 8.190 nan 0.000 0.446 21 I N 0.190 120.270 120.570 -0.817 0.000 2.118 21 I HA -0.272 3.898 4.170 0.000 0.000 0.241 21 I C 2.669 178.544 176.117 -0.403 0.000 1.070 21 I CA 1.822 62.772 61.300 -0.583 0.000 1.327 21 I CB -0.600 37.077 38.000 -0.539 0.000 1.034 21 I HN 0.253 nan 8.210 nan 0.000 0.405 22 S N 0.833 116.272 115.700 -0.436 0.000 2.368 22 S HA -0.226 4.244 4.470 0.000 0.000 0.226 22 S C 2.032 176.276 174.600 -0.594 0.000 1.044 22 S CA 1.481 59.375 58.200 -0.511 0.000 1.062 22 S CB -0.518 62.253 63.200 -0.716 0.000 0.931 22 S HN 0.386 nan 8.310 nan 0.000 0.440 23 L N 1.534 122.376 121.223 -0.634 0.000 2.042 23 L HA -0.172 4.168 4.340 0.000 0.000 0.210 23 L C 2.664 179.420 176.870 -0.190 0.000 1.076 23 L CA 1.925 56.562 54.840 -0.340 0.000 0.749 23 L CB -0.706 41.315 42.059 -0.063 0.000 0.893 23 L HN 0.523 nan 8.230 nan 0.000 0.432 24 S N -0.920 114.649 115.700 -0.218 0.000 2.399 24 S HA -0.279 4.191 4.470 0.000 0.000 0.231 24 S C 2.006 176.547 174.600 -0.099 0.000 1.022 24 S CA 1.308 59.426 58.200 -0.138 0.000 0.983 24 S CB -0.389 62.721 63.200 -0.150 0.000 0.803 24 S HN 0.394 nan 8.310 nan 0.000 0.480 25 K N 0.008 120.333 120.400 -0.125 0.000 2.283 25 K HA 0.061 4.381 4.320 0.000 0.000 0.202 25 K C 1.224 177.792 176.600 -0.053 0.000 1.048 25 K CA 0.590 56.827 56.287 -0.082 0.000 0.948 25 K CB -0.196 32.249 32.500 -0.091 0.000 0.742 25 K HN 0.300 nan 8.250 nan 0.000 0.458 26 L N 1.727 122.919 121.223 -0.053 0.000 2.622 26 L HA -0.022 4.318 4.340 0.000 0.000 0.233 26 L C 0.098 176.971 176.870 0.005 0.000 1.156 26 L CA 0.958 55.792 54.840 -0.010 0.000 0.866 26 L CB -1.180 40.890 42.059 0.018 0.000 0.980 26 L HN 0.257 nan 8.230 nan 0.000 0.448 27 N N -0.995 117.704 118.700 -0.003 0.000 2.727 27 N HA -0.194 4.546 4.740 0.000 0.000 0.249 27 N C 0.825 176.351 175.510 0.027 0.000 1.048 27 N CA 0.931 53.986 53.050 0.009 0.000 0.714 27 N CB -1.146 37.346 38.487 0.007 0.000 0.959 27 N HN 0.189 nan 8.380 nan 0.000 0.544 28 V N 0.362 120.298 119.914 0.037 0.000 3.319 28 V HA 0.090 4.210 4.120 0.000 0.000 0.317 28 V C 0.055 176.193 176.094 0.074 0.000 1.411 28 V CA -0.145 62.195 62.300 0.067 0.000 1.112 28 V CB -0.270 31.604 31.823 0.084 0.000 1.031 28 V HN 0.422 nan 8.190 nan 0.000 0.448 29 N N 2.024 120.750 118.700 0.042 0.000 2.328 29 N HA 0.059 4.799 4.740 0.000 0.000 0.290 29 N C 0.578 176.110 175.510 0.035 0.000 1.355 29 N CA 0.807 53.873 53.050 0.027 0.000 1.009 29 N CB 0.043 38.545 38.487 0.025 0.000 1.426 29 N HN 0.371 nan 8.380 nan 0.000 0.488 30 G N 1.586 110.395 108.800 0.015 0.000 2.716 30 G HA2 0.261 4.221 3.960 0.000 0.000 0.296 30 G HA3 0.261 4.221 3.960 0.000 0.000 0.296 30 G C 0.474 175.336 174.900 -0.065 0.000 0.811 30 G CA -0.474 44.661 45.100 0.058 0.000 1.758 30 G HN 0.548 nan 8.290 nan 0.000 0.512 31 S N 0.968 116.687 115.700 0.032 0.000 3.665 31 S HA -0.253 4.217 4.470 0.000 0.000 0.601 31 S C 0.996 175.565 174.600 -0.052 0.000 2.488 31 S CA 1.286 59.497 58.200 0.018 0.000 4.101 31 S CB -0.530 62.696 63.200 0.043 0.000 0.503 31 S HN 0.818 nan 8.310 nan 0.000 0.989 32 K N 2.951 123.300 120.400 -0.085 0.000 2.416 32 K HA 0.314 4.634 4.320 0.000 0.000 0.283 32 K C 0.027 176.524 176.600 -0.171 0.000 1.037 32 K CA 0.585 56.796 56.287 -0.125 0.000 0.995 32 K CB 0.273 32.713 32.500 -0.101 0.000 0.938 32 K HN 0.669 nan 8.250 nan 0.000 0.475 33 T N -0.681 113.799 114.554 -0.124 0.000 2.886 33 T HA 0.376 4.726 4.350 0.000 0.000 0.292 33 T C -0.348 174.349 174.700 -0.005 0.000 1.012 33 T CA -0.922 61.131 62.100 -0.078 0.000 0.982 33 T CB 1.713 70.543 68.868 -0.064 0.000 1.018 33 T HN 0.307 nan 8.240 nan 0.000 0.451 34 T N 3.228 117.850 114.554 0.113 0.000 2.841 34 T HA 0.623 4.973 4.350 0.000 0.000 0.283 34 T C -0.985 173.803 174.700 0.146 0.000 1.000 34 T CA -0.666 61.496 62.100 0.103 0.000 0.977 34 T CB 1.430 70.398 68.868 0.166 0.000 0.979 34 T HN 0.686 nan 8.240 nan 0.000 0.446 35 L N 3.903 125.125 121.223 -0.002 0.000 2.322 35 L HA 0.682 5.022 4.340 0.000 0.000 0.281 35 L C -1.702 175.152 176.870 -0.027 0.000 1.014 35 L CA -0.436 54.460 54.840 0.094 0.000 0.815 35 L CB 0.665 42.768 42.059 0.074 0.000 1.247 35 L HN 0.646 nan 8.230 nan 0.000 0.421 36 Y N 1.620 122.060 120.300 0.234 0.000 2.602 36 Y HA 0.699 5.249 4.550 -0.000 0.000 0.342 36 Y C 0.248 176.313 175.900 0.276 0.000 1.029 36 Y CA -0.720 57.505 58.100 0.207 0.000 1.080 36 Y CB 2.297 40.845 38.460 0.147 0.000 1.284 36 Y HN 0.643 nan 8.280 nan 0.000 0.485 37 S N 0.974 116.867 115.700 0.322 0.000 2.621 37 S HA 0.816 5.286 4.470 0.000 0.000 0.302 37 S C -1.421 173.365 174.600 0.310 0.000 1.093 37 S CA -0.664 57.611 58.200 0.126 0.000 1.017 37 S CB 2.234 65.305 63.200 -0.215 0.000 1.077 37 S HN 0.560 nan 8.310 nan 0.000 0.517 38 F N 0.902 120.903 119.950 0.085 0.000 2.683 38 F HA 0.321 4.848 4.527 0.000 0.000 0.333 38 F C -0.743 175.116 175.800 0.097 0.000 1.160 38 F CA -0.364 57.674 58.000 0.063 0.000 1.099 38 F CB 0.949 39.901 39.000 -0.081 0.000 1.344 38 F HN 0.777 nan 8.300 nan 0.000 0.534 39 E N 4.801 124.695 120.200 -0.509 0.000 2.297 39 E HA -0.333 4.017 4.350 0.000 0.000 0.228 39 E C 0.332 176.827 176.600 -0.176 0.000 1.213 39 E CA 1.520 57.653 56.400 -0.446 0.000 0.712 39 E CB -1.422 27.874 29.700 -0.673 0.000 1.202 39 E HN 0.983 nan 8.360 nan 0.000 0.376 40 N N -2.300 116.319 118.700 -0.135 0.000 2.980 40 N HA -0.221 4.519 4.740 0.000 0.000 0.219 40 N C 0.211 175.675 175.510 -0.077 0.000 0.883 40 N CA 1.578 54.573 53.050 -0.092 0.000 1.018 40 N CB -0.404 38.054 38.487 -0.049 0.000 1.041 40 N HN 0.329 nan 8.380 nan 0.000 0.592 41 R N -0.235 120.236 120.500 -0.048 0.000 2.902 41 R HA 0.585 4.925 4.340 0.000 0.000 0.258 41 R C -1.071 175.137 176.300 -0.155 0.000 1.071 41 R CA -0.545 55.535 56.100 -0.032 0.000 1.024 41 R CB 0.932 31.224 30.300 -0.013 0.000 1.184 41 R HN -0.022 nan 8.270 nan 0.000 0.492 42 Y N -0.075 120.268 120.300 0.072 0.000 2.409 42 Y HA 0.396 4.946 4.550 0.000 0.000 0.339 42 Y C -0.680 175.255 175.900 0.058 0.000 1.033 42 Y CA -0.555 57.652 58.100 0.178 0.000 1.094 42 Y CB 1.584 40.132 38.460 0.147 0.000 1.210 42 Y HN 0.368 nan 8.280 nan 0.000 0.456 43 Y N 2.596 123.172 120.300 0.459 0.000 2.361 43 Y HA 0.443 4.993 4.550 0.000 0.000 0.337 43 Y C -0.716 175.444 175.900 0.433 0.000 0.965 43 Y CA -0.843 57.514 58.100 0.427 0.000 1.091 43 Y CB 1.672 40.304 38.460 0.287 0.000 1.182 43 Y HN 0.370 nan 8.280 nan 0.000 0.450 44 L N 4.907 126.462 121.223 0.552 0.000 2.276 44 L HA 0.310 4.650 4.340 0.000 0.000 0.286 44 L C -1.038 176.070 176.870 0.396 0.000 1.024 44 L CA -0.911 54.178 54.840 0.416 0.000 0.826 44 L CB 0.576 42.879 42.059 0.406 0.000 1.211 44 L HN 0.697 nan 8.230 nan 0.000 0.422 45 Y N 5.102 125.566 120.300 0.274 0.000 2.496 45 Y HA 0.254 4.804 4.550 0.000 0.000 0.334 45 Y C -0.550 175.403 175.900 0.088 0.000 1.080 45 Y CA -0.130 58.078 58.100 0.180 0.000 1.355 45 Y CB 0.842 39.414 38.460 0.186 0.000 1.193 45 Y HN 0.229 nan 8.280 nan 0.000 0.523 46 V N 7.137 126.724 119.914 -0.545 0.000 2.376 46 V HA 0.192 4.312 4.120 0.000 0.000 0.287 46 V C -0.889 174.773 176.094 -0.721 0.000 1.015 46 V CA -0.860 61.110 62.300 -0.550 0.000 0.834 46 V CB 1.384 32.986 31.823 -0.368 0.000 1.001 46 V HN 0.687 nan 8.190 nan 0.000 0.428 47 D N 3.832 123.838 120.400 -0.657 0.000 2.427 47 D HA 0.369 5.009 4.640 0.000 0.000 0.226 47 D C 0.132 176.265 176.300 -0.278 0.000 1.076 47 D CA -0.501 53.266 54.000 -0.388 0.000 0.849 47 D CB 1.010 41.683 40.800 -0.213 0.000 1.052 47 D HN 0.350 nan 8.370 nan 0.000 0.515 48 F N 2.681 122.636 119.950 0.009 0.000 2.695 48 F HA 0.046 4.573 4.527 -0.000 0.000 0.301 48 F C 2.315 178.135 175.800 0.032 0.000 1.182 48 F CA -0.510 57.509 58.000 0.032 0.000 1.412 48 F CB -1.113 37.924 39.000 0.062 0.000 1.056 48 F HN 0.560 nan 8.300 nan 0.000 0.522 49 C N -0.099 119.282 119.300 0.135 0.000 2.180 49 C HA -0.333 4.127 4.460 0.000 0.000 0.233 49 C C 1.033 176.091 174.990 0.113 0.000 1.039 49 C CA 1.385 60.467 59.018 0.106 0.000 1.835 49 C CB -1.579 26.204 27.740 0.071 0.000 1.693 49 C HN 0.651 nan 8.230 nan 0.000 0.375 50 D N 0.537 120.998 120.400 0.103 0.000 2.454 50 D HA 0.686 5.326 4.640 0.000 0.000 0.247 50 D C -0.652 175.703 176.300 0.093 0.000 1.129 50 D CA -0.364 53.687 54.000 0.086 0.000 0.877 50 D CB 0.586 41.424 40.800 0.062 0.000 1.082 50 D HN 0.772 nan 8.370 nan 0.000 0.537 51 M N 1.410 121.065 119.600 0.092 0.000 2.779 51 M HA 0.506 4.986 4.480 0.000 0.000 0.277 51 M C -0.944 175.375 176.300 0.031 0.000 1.284 51 M CA -0.577 54.766 55.300 0.071 0.000 0.801 51 M CB 2.554 35.215 32.600 0.103 0.000 1.712 51 M HN 0.428 nan 8.290 nan 0.000 0.453 52 T N -2.434 112.123 114.554 0.004 0.000 2.929 52 T HA 0.346 4.696 4.350 0.000 0.000 0.284 52 T C -0.003 174.673 174.700 -0.041 0.000 1.014 52 T CA -0.837 61.257 62.100 -0.010 0.000 1.051 52 T CB 0.875 69.739 68.868 -0.007 0.000 1.028 52 T HN 0.557 nan 8.240 nan 0.000 0.485 53 D N 0.526 120.906 120.400 -0.034 0.000 2.393 53 D HA -0.084 4.556 4.640 0.000 0.000 0.220 53 D C 1.591 177.851 176.300 -0.066 0.000 0.974 53 D CA 0.967 54.938 54.000 -0.049 0.000 0.931 53 D CB 0.163 40.948 40.800 -0.025 0.000 0.889 53 D HN 0.767 nan 8.370 nan 0.000 0.512 54 E N -0.057 120.108 120.200 -0.058 0.000 2.110 54 E HA -0.015 4.335 4.350 0.000 0.000 0.193 54 E C 1.760 178.314 176.600 -0.077 0.000 0.950 54 E CA -0.022 56.343 56.400 -0.058 0.000 0.840 54 E CB -0.190 29.489 29.700 -0.035 0.000 0.809 54 E HN 0.233 nan 8.360 nan 0.000 0.465 55 E N 1.380 121.539 120.200 -0.069 0.000 2.110 55 E HA -0.155 4.195 4.350 0.000 0.000 0.193 55 E C 2.204 178.717 176.600 -0.145 0.000 0.988 55 E CA 1.007 57.367 56.400 -0.066 0.000 0.804 55 E CB 0.198 29.883 29.700 -0.025 0.000 0.745 55 E HN 0.005 nan 8.360 nan 0.000 0.458 56 V N 2.261 122.031 119.914 -0.239 0.000 2.343 56 V HA -0.284 3.836 4.120 0.000 0.000 0.247 56 V C 2.450 178.277 176.094 -0.446 0.000 1.051 56 V CA 2.246 64.227 62.300 -0.531 0.000 1.036 56 V CB -0.787 30.720 31.823 -0.527 0.000 0.654 56 V HN 0.462 nan 8.190 nan 0.000 0.451 57 E N 0.884 120.932 120.200 -0.253 0.000 2.031 57 E HA -0.272 4.078 4.350 0.000 0.000 0.193 57 E C 1.776 178.282 176.600 -0.156 0.000 0.994 57 E CA 1.858 58.147 56.400 -0.186 0.000 0.800 57 E CB -0.627 29.005 29.700 -0.114 0.000 0.752 57 E HN 0.645 nan 8.360 nan 0.000 0.447 58 N N 0.818 119.448 118.700 -0.116 0.000 2.309 58 N HA -0.166 4.574 4.740 0.000 0.000 0.182 58 N C 1.933 177.404 175.510 -0.064 0.000 1.018 58 N CA 1.243 54.247 53.050 -0.075 0.000 0.876 58 N CB -0.225 38.233 38.487 -0.049 0.000 0.972 58 N HN 0.377 nan 8.380 nan 0.000 0.434 59 Q N 0.555 120.302 119.800 -0.089 0.000 2.020 59 Q HA -0.037 4.303 4.340 0.000 0.000 0.198 59 Q C 2.090 178.088 176.000 -0.003 0.000 0.974 59 Q CA 0.753 56.547 55.803 -0.015 0.000 0.829 59 Q CB -0.078 28.666 28.738 0.010 0.000 0.894 59 Q HN 0.131 nan 8.270 nan 0.000 0.433 60 L N 0.518 121.656 121.223 -0.142 0.000 2.013 60 L HA -0.216 4.124 4.340 0.000 0.000 0.212 60 L C 2.343 179.149 176.870 -0.106 0.000 1.073 60 L CA 2.530 57.281 54.840 -0.149 0.000 0.753 60 L CB -0.971 40.864 42.059 -0.374 0.000 0.890 60 L HN 0.395 nan 8.230 nan 0.000 0.432 61 S N -1.258 114.378 115.700 -0.106 0.000 2.419 61 S HA -0.168 4.302 4.470 0.000 0.000 0.233 61 S C 2.043 176.611 174.600 -0.052 0.000 1.016 61 S CA 1.523 59.673 58.200 -0.083 0.000 0.974 61 S CB -0.885 62.270 63.200 -0.076 0.000 0.786 61 S HN 0.517 nan 8.310 nan 0.000 0.492 62 I N 0.816 121.379 120.570 -0.012 0.000 2.406 62 I HA -0.043 4.127 4.170 0.000 0.000 0.249 62 I C 2.735 178.906 176.117 0.090 0.000 1.122 62 I CA 1.014 62.336 61.300 0.036 0.000 1.431 62 I CB -0.294 37.752 38.000 0.077 0.000 1.087 62 I HN 0.274 nan 8.210 nan 0.000 0.424 63 M N 0.100 119.755 119.600 0.092 0.000 2.149 63 M HA -0.229 4.251 4.480 0.000 0.000 0.261 63 M C 1.896 178.209 176.300 0.022 0.000 1.064 63 M CA 1.793 57.169 55.300 0.128 0.000 1.102 63 M CB -0.262 32.405 32.600 0.112 0.000 1.369 63 M HN 0.231 nan 8.290 nan 0.000 0.408 64 L N -0.429 120.758 121.223 -0.060 0.000 2.650 64 L HA -0.064 4.276 4.340 0.000 0.000 0.235 64 L C 1.717 178.491 176.870 -0.161 0.000 1.149 64 L CA 0.271 55.036 54.840 -0.125 0.000 0.887 64 L CB -0.468 41.521 42.059 -0.118 0.000 1.021 64 L HN 0.341 nan 8.230 nan 0.000 0.441 65 E N -0.747 119.334 120.200 -0.199 0.000 2.250 65 E HA -0.088 4.262 4.350 0.000 0.000 0.192 65 E C 1.163 177.431 176.600 -0.554 0.000 0.986 65 E CA 0.857 57.022 56.400 -0.392 0.000 0.849 65 E CB 0.261 29.653 29.700 -0.514 0.000 0.797 65 E HN 0.512 nan 8.360 nan 0.000 0.482 66 Y N -0.195 120.064 120.300 -0.068 0.000 2.458 66 Y HA 0.345 4.895 4.550 -0.000 0.000 0.254 66 Y C 0.742 176.465 175.900 -0.295 0.000 1.120 66 Y CA -0.055 58.020 58.100 -0.042 0.000 1.282 66 Y CB 0.891 39.440 38.460 0.148 0.000 1.109 66 Y HN -0.078 nan 8.280 nan 0.000 0.526 67 A N -0.593 122.000 122.820 -0.378 0.000 2.552 67 A HA 0.662 4.982 4.320 0.000 0.000 0.288 67 A C -1.163 176.214 177.584 -0.345 0.000 1.193 67 A CA -0.872 50.761 52.037 -0.675 0.000 0.713 67 A CB 1.289 19.421 19.000 -1.447 0.000 1.305 67 A HN 0.045 nan 8.150 nan 0.000 0.424 68 N N 0.397 118.926 118.700 -0.286 0.000 2.240 68 N HA 0.318 5.058 4.740 0.000 0.000 0.302 68 N C -1.290 174.183 175.510 -0.062 0.000 1.106 68 N CA -0.461 52.509 53.050 -0.133 0.000 0.778 68 N CB 2.033 40.470 38.487 -0.083 0.000 1.431 68 N HN 0.710 nan 8.380 nan 0.000 0.479 69 E N 0.420 120.624 120.200 0.007 0.000 2.376 69 E HA 0.083 4.433 4.350 0.000 0.000 0.266 69 E C -0.433 176.236 176.600 0.115 0.000 1.009 69 E CA 0.428 56.889 56.400 0.102 0.000 0.902 69 E CB 0.729 30.520 29.700 0.153 0.000 0.972 69 E HN 0.275 nan 8.360 nan 0.000 0.439 70 S N 1.427 117.227 115.700 0.166 0.000 2.578 70 S HA 0.271 4.741 4.470 0.000 0.000 0.301 70 S C 0.394 175.082 174.600 0.147 0.000 1.091 70 S CA -0.724 57.584 58.200 0.181 0.000 1.032 70 S CB 1.501 64.885 63.200 0.307 0.000 1.064 70 S HN 0.403 nan 8.310 nan 0.000 0.508 71 S N 2.496 118.263 115.700 0.113 0.000 2.556 71 S HA 0.266 4.736 4.470 0.000 0.000 0.216 71 S C 0.463 175.086 174.600 0.038 0.000 0.970 71 S CA -0.326 57.914 58.200 0.067 0.000 0.912 71 S CB -0.149 63.081 63.200 0.051 0.000 0.790 71 S HN 0.660 nan 8.310 nan 0.000 0.504 72 I N 3.462 124.064 120.570 0.052 0.000 2.752 72 I HA 0.003 4.173 4.170 0.000 0.000 0.286 72 I C 1.007 177.047 176.117 -0.128 0.000 1.180 72 I CA 0.260 61.523 61.300 -0.063 0.000 1.404 72 I CB -0.556 37.355 38.000 -0.150 0.000 1.389 72 I HN 0.146 nan 8.210 nan 0.000 0.549 73 S N 5.596 121.204 115.700 -0.154 0.000 2.562 73 S HA 0.061 4.531 4.470 0.000 0.000 0.281 73 S C 1.228 175.643 174.600 -0.309 0.000 1.333 73 S CA -0.553 57.546 58.200 -0.168 0.000 1.052 73 S CB 0.615 63.764 63.200 -0.086 0.000 0.884 73 S HN 0.506 nan 8.310 nan 0.000 0.506 74 I N 4.029 124.376 120.570 -0.372 0.000 2.530 74 I HA -0.103 4.067 4.170 0.000 0.000 0.257 74 I C 1.574 177.345 176.117 -0.576 0.000 1.179 74 I CA 1.887 62.853 61.300 -0.557 0.000 1.440 74 I CB -0.367 37.234 38.000 -0.665 0.000 1.087 74 I HN 0.878 nan 8.210 nan 0.000 0.440 75 H N -0.896 118.015 119.070 -0.265 0.000 2.372 75 H HA -0.012 4.545 4.556 0.000 0.000 0.301 75 H C 2.208 177.403 175.328 -0.221 0.000 1.065 75 H CA 1.105 57.024 56.048 -0.215 0.000 1.364 75 H CB -0.159 29.517 29.762 -0.142 0.000 1.406 75 H HN 0.142 nan 8.280 nan 0.000 0.521 76 R N 1.567 122.003 120.500 -0.107 0.000 2.143 76 R HA -0.188 4.152 4.340 0.000 0.000 0.239 76 R C 1.997 178.081 176.300 -0.360 0.000 1.126 76 R CA 1.753 57.747 56.100 -0.177 0.000 0.927 76 R CB -1.057 29.058 30.300 -0.308 0.000 0.860 76 R HN 0.332 nan 8.270 nan 0.000 0.433 77 L N 0.060 120.924 121.223 -0.597 0.000 2.042 77 L HA -0.171 4.169 4.340 0.000 0.000 0.210 77 L C 2.570 179.154 176.870 -0.478 0.000 1.076 77 L CA 1.903 56.306 54.840 -0.730 0.000 0.749 77 L CB -0.519 40.923 42.059 -1.029 0.000 0.893 77 L HN 0.401 nan 8.230 nan 0.000 0.432 78 E N -0.501 119.455 120.200 -0.406 0.000 2.204 78 E HA -0.199 4.151 4.350 0.000 0.000 0.195 78 E C 1.822 178.342 176.600 -0.135 0.000 0.990 78 E CA 0.974 57.272 56.400 -0.170 0.000 0.821 78 E CB 0.221 29.846 29.700 -0.125 0.000 0.750 78 E HN 0.455 nan 8.360 nan 0.000 0.477 79 E N -1.082 118.972 120.200 -0.244 0.000 2.413 79 E HA -0.000 4.350 4.350 0.000 0.000 0.203 79 E C 0.577 176.842 176.600 -0.559 0.000 0.957 79 E CA 0.478 56.620 56.400 -0.430 0.000 0.950 79 E CB 0.354 29.689 29.700 -0.607 0.000 0.957 79 E HN 0.352 nan 8.360 nan 0.000 0.497 80 Y N -0.007 120.258 120.300 -0.059 0.000 2.588 80 Y HA 0.446 4.996 4.550 0.000 0.000 0.247 80 Y C 1.021 177.013 175.900 0.153 0.000 1.157 80 Y CA -0.300 57.830 58.100 0.050 0.000 1.215 80 Y CB 1.246 39.763 38.460 0.096 0.000 1.245 80 Y HN -0.121 nan 8.280 nan 0.000 0.534 81 G N 0.201 109.087 108.800 0.143 0.000 2.511 81 G HA2 0.487 4.447 3.960 0.000 0.000 0.318 81 G HA3 0.487 4.447 3.960 0.000 0.000 0.318 81 G C -1.367 173.671 174.900 0.230 0.000 1.210 81 G CA -0.956 44.284 45.100 0.233 0.000 0.969 81 G HN -0.082 nan 8.290 nan 0.000 0.484 82 K N 0.527 121.067 120.400 0.233 0.000 2.248 82 K HA 0.421 4.741 4.320 0.000 0.000 0.281 82 K C -0.431 176.257 176.600 0.147 0.000 1.054 82 K CA -0.695 55.683 56.287 0.152 0.000 0.903 82 K CB 1.011 33.567 32.500 0.093 0.000 1.077 82 K HN 0.298 nan 8.250 nan 0.000 0.474 83 L N 6.442 127.692 121.223 0.045 0.000 2.360 83 L HA 0.290 4.630 4.340 0.000 0.000 0.276 83 L C 0.055 176.837 176.870 -0.148 0.000 1.121 83 L CA 0.614 55.323 54.840 -0.218 0.000 0.845 83 L CB 0.289 42.219 42.059 -0.217 0.000 1.143 83 L HN 0.921 nan 8.230 nan 0.000 0.452 84 I N 4.733 125.198 120.570 -0.176 0.000 2.900 84 I HA 0.185 4.355 4.170 0.000 0.000 0.251 84 I C -0.016 176.063 176.117 -0.064 0.000 1.102 84 I CA 0.215 61.477 61.300 -0.063 0.000 1.457 84 I CB 0.229 38.237 38.000 0.014 0.000 1.285 84 I HN 0.385 nan 8.210 nan 0.000 0.459 85 I N 0.586 121.103 120.570 -0.089 0.000 2.619 85 I HA 0.248 4.418 4.170 0.000 0.000 0.292 85 I C -0.537 175.518 176.117 -0.103 0.000 1.100 85 I CA -0.434 60.834 61.300 -0.053 0.000 1.043 85 I CB 1.866 39.873 38.000 0.012 0.000 1.239 85 I HN 0.075 nan 8.210 nan 0.000 0.420 86 S N 3.422 119.077 115.700 -0.076 0.000 2.509 86 S HA 0.605 5.075 4.470 0.000 0.000 0.297 86 S C 0.276 174.819 174.600 -0.094 0.000 1.118 86 S CA -0.334 57.814 58.200 -0.086 0.000 1.074 86 S CB 2.676 65.829 63.200 -0.077 0.000 1.038 86 S HN 0.768 nan 8.310 nan 0.000 0.498 87 E N 0.335 120.446 120.200 -0.148 0.000 4.934 87 E HA -0.296 4.054 4.350 0.000 0.000 0.166 87 E C -0.353 175.859 176.600 -0.646 0.000 1.091 87 E CA 2.207 58.369 56.400 -0.396 0.000 2.341 87 E CB -1.355 28.050 29.700 -0.491 0.000 1.744 87 E HN 1.009 nan 8.360 nan 0.000 0.492 88 H N -0.938 118.144 119.070 0.020 0.000 2.587 88 H HA 0.568 5.124 4.556 0.000 0.000 0.245 88 H C 0.981 176.321 175.328 0.020 0.000 1.238 88 H CA 0.336 56.395 56.048 0.017 0.000 0.963 88 H CB 0.855 30.630 29.762 0.021 0.000 1.904 88 H HN 0.326 nan 8.280 nan 0.000 0.584 89 A N 0.855 123.703 122.820 0.047 0.000 1.865 89 A HA -0.146 4.174 4.320 0.000 0.000 0.217 89 A C 2.061 179.666 177.584 0.036 0.000 1.191 89 A CA 1.337 53.398 52.037 0.040 0.000 0.623 89 A CB -0.450 18.556 19.000 0.010 0.000 0.826 89 A HN 0.481 nan 8.150 nan 0.000 0.444 90 L N -1.034 120.195 121.223 0.010 0.000 2.046 90 L HA -0.206 4.134 4.340 0.000 0.000 0.208 90 L C 2.652 179.530 176.870 0.014 0.000 1.077 90 L CA 1.729 56.557 54.840 -0.019 0.000 0.747 90 L CB -0.666 41.375 42.059 -0.030 0.000 0.896 90 L HN 0.394 nan 8.230 nan 0.000 0.432 91 E N -0.371 119.857 120.200 0.047 0.000 2.085 91 E HA -0.184 4.166 4.350 0.000 0.000 0.194 91 E C 2.094 178.738 176.600 0.073 0.000 0.994 91 E CA 1.885 58.315 56.400 0.051 0.000 0.801 91 E CB -0.353 29.385 29.700 0.064 0.000 0.743 91 E HN 0.354 nan 8.360 nan 0.000 0.453 92 T N 0.926 115.552 114.554 0.121 0.000 2.777 92 T HA -0.068 4.282 4.350 0.000 0.000 0.266 92 T C 1.721 176.591 174.700 0.283 0.000 1.040 92 T CA 0.727 62.947 62.100 0.201 0.000 1.141 92 T CB -0.076 68.914 68.868 0.204 0.000 0.868 92 T HN 0.036 nan 8.240 nan 0.000 0.444 93 I N 1.664 122.357 120.570 0.204 0.000 2.179 93 I HA -0.137 4.033 4.170 0.000 0.000 0.242 93 I C 2.453 178.689 176.117 0.198 0.000 1.088 93 I CA 1.459 62.907 61.300 0.245 0.000 1.357 93 I CB -1.049 36.940 38.000 -0.017 0.000 1.051 93 I HN 0.291 nan 8.210 nan 0.000 0.409 94 K N 1.438 121.877 120.400 0.065 0.000 2.044 94 K HA -0.264 4.056 4.320 0.000 0.000 0.210 94 K C 2.246 178.855 176.600 0.015 0.000 1.049 94 K CA 1.911 58.208 56.287 0.018 0.000 0.927 94 K CB -0.106 32.385 32.500 -0.015 0.000 0.713 94 K HN 0.141 nan 8.250 nan 0.000 0.443 95 K N -0.506 119.885 120.400 -0.014 0.000 2.032 95 K HA -0.202 4.118 4.320 0.000 0.000 0.209 95 K C 1.789 178.236 176.600 -0.254 0.000 1.048 95 K CA 2.105 58.296 56.287 -0.161 0.000 0.927 95 K CB -0.077 32.266 32.500 -0.262 0.000 0.712 95 K HN 0.387 nan 8.250 nan 0.000 0.441 96 H N -2.316 116.742 119.070 -0.021 0.000 2.520 96 H HA 0.102 4.658 4.556 0.000 0.000 0.279 96 H C 0.996 176.130 175.328 -0.322 0.000 0.990 96 H CA 1.013 56.949 56.048 -0.186 0.000 1.288 96 H CB 0.347 29.944 29.762 -0.275 0.000 1.446 96 H HN 0.130 nan 8.280 nan 0.000 0.538 97 F N 0.013 120.013 119.950 0.082 0.000 2.653 97 F HA 0.404 4.931 4.527 -0.000 0.000 0.288 97 F C 1.267 177.042 175.800 -0.042 0.000 1.121 97 F CA -0.045 57.969 58.000 0.024 0.000 1.384 97 F CB 0.443 39.440 39.000 -0.004 0.000 1.115 97 F HN -0.039 nan 8.300 nan 0.000 0.599 98 A N 0.608 123.486 122.820 0.096 0.000 2.404 98 A HA 0.565 4.885 4.320 0.000 0.000 0.273 98 A C 0.509 178.090 177.584 -0.004 0.000 1.144 98 A CA 0.253 52.298 52.037 0.014 0.000 0.806 98 A CB -0.124 18.864 19.000 -0.021 0.000 1.080 98 A HN 0.284 nan 8.150 nan 0.000 0.509 99 S N 0.000 115.695 115.700 -0.008 0.000 2.498 99 S HA 0.000 4.470 4.470 0.000 0.000 0.327 99 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 99 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 99 S HN 0.000 nan 8.310 nan 0.000 0.517