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 3b83_1_G DATA FIRST_RESID 0 DATA SEQUENCE MLQPPFNIKV TNITLTTAVV TWQPPILPIE GILVTFGRKN DPSDETTVDL DATA SEQUENCE TSSITSLTLT NLEPNTTYEI RIVARNGQQY SPPVSTTFTT GSLEHHHHH 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.312 176.300 0.020 0.000 1.140 0 M CA 0.000 55.312 55.300 0.019 0.000 0.988 0 M CB 0.000 32.609 32.600 0.015 0.000 1.302 1 L N 3.436 124.677 121.223 0.031 0.000 2.680 1 L HA 0.388 4.728 4.340 0.000 0.000 0.260 1 L C -0.737 176.168 176.870 0.058 0.000 0.975 1 L CA -0.544 54.317 54.840 0.035 0.000 0.920 1 L CB 1.431 43.503 42.059 0.022 0.000 1.234 1 L HN 0.606 nan 8.230 nan 0.000 0.429 2 Q N 4.918 124.760 119.800 0.071 0.000 2.368 2 Q HA 0.070 4.411 4.340 0.000 0.000 0.331 2 Q C -2.264 173.815 176.000 0.132 0.000 1.086 2 Q CA -0.631 55.236 55.803 0.107 0.000 1.031 2 Q CB -0.140 28.677 28.738 0.132 0.000 1.125 2 Q HN 0.396 nan 8.270 nan 0.000 0.389 3 P HA 0.363 nan 4.420 nan 0.000 0.280 3 P C -2.572 174.851 177.300 0.205 0.000 1.272 3 P CA -1.900 61.288 63.100 0.147 0.000 0.819 3 P CB 0.486 32.262 31.700 0.127 0.000 1.122 4 P HA 0.280 nan 4.420 nan 0.000 0.274 4 P C -0.750 176.590 177.300 0.068 0.000 1.256 4 P CA 0.370 63.429 63.100 -0.069 0.000 0.795 4 P CB 0.173 31.802 31.700 -0.119 0.000 1.038 5 F N -3.021 117.002 119.950 0.120 0.000 2.985 5 F HA 0.514 5.041 4.527 0.000 0.000 0.322 5 F C -0.118 175.759 175.800 0.129 0.000 1.187 5 F CA -1.245 56.815 58.000 0.100 0.000 0.910 5 F CB -0.016 39.026 39.000 0.070 0.000 1.411 5 F HN 0.220 nan 8.300 nan 0.000 0.492 6 N N 1.102 120.060 118.700 0.429 0.000 2.725 6 N HA -0.227 4.513 4.740 0.000 0.000 0.251 6 N C -0.646 174.984 175.510 0.200 0.000 1.031 6 N CA 0.698 53.916 53.050 0.281 0.000 0.720 6 N CB -0.610 38.065 38.487 0.313 0.000 0.930 6 N HN 0.836 nan 8.380 nan 0.000 0.543 7 I N 0.500 121.184 120.570 0.190 0.000 2.556 7 I HA 0.059 4.229 4.170 0.000 0.000 0.284 7 I C 0.040 176.234 176.117 0.128 0.000 1.114 7 I CA 0.180 61.591 61.300 0.185 0.000 1.418 7 I CB 0.252 38.339 38.000 0.145 0.000 1.394 7 I HN 0.032 nan 8.210 nan 0.000 0.552 8 K N 6.649 127.114 120.400 0.108 0.000 2.507 8 K HA 0.427 4.747 4.320 0.000 0.000 0.251 8 K C -1.449 175.142 176.600 -0.015 0.000 0.943 8 K CA -0.743 55.570 56.287 0.043 0.000 0.794 8 K CB 2.545 35.061 32.500 0.026 0.000 1.188 8 K HN 0.351 nan 8.250 nan 0.000 0.428 9 V N 2.411 122.281 119.914 -0.073 0.000 2.407 9 V HA 0.336 4.457 4.120 0.000 0.000 0.278 9 V C 0.312 176.292 176.094 -0.189 0.000 1.037 9 V CA -0.163 61.999 62.300 -0.230 0.000 0.900 9 V CB 1.461 33.027 31.823 -0.428 0.000 0.983 9 V HN 0.834 nan 8.190 nan 0.000 0.459 10 T N 3.059 117.495 114.554 -0.197 0.000 2.804 10 T HA 0.400 4.751 4.350 0.000 0.000 0.290 10 T C 0.141 174.760 174.700 -0.134 0.000 1.099 10 T CA -0.506 61.517 62.100 -0.129 0.000 1.011 10 T CB 1.016 69.831 68.868 -0.088 0.000 1.291 10 T HN 0.755 nan 8.240 nan 0.000 0.523 11 N N 0.657 119.307 118.700 -0.083 0.000 2.699 11 N HA -0.137 4.603 4.740 0.000 0.000 0.256 11 N C -0.519 174.952 175.510 -0.065 0.000 0.993 11 N CA 0.538 53.548 53.050 -0.066 0.000 0.759 11 N CB -1.365 37.080 38.487 -0.069 0.000 0.906 11 N HN 0.493 nan 8.380 nan 0.000 0.541 12 I N -0.161 120.382 120.570 -0.046 0.000 2.496 12 I HA 0.156 4.327 4.170 0.000 0.000 0.285 12 I C 1.393 177.529 176.117 0.033 0.000 1.080 12 I CA 0.020 61.322 61.300 0.004 0.000 1.404 12 I CB 0.764 38.812 38.000 0.080 0.000 1.403 12 I HN 0.282 nan 8.210 nan 0.000 0.539 13 T N 2.708 117.289 114.554 0.045 0.000 2.645 13 T HA 0.361 4.711 4.350 0.000 0.000 0.273 13 T C 0.990 175.727 174.700 0.062 0.000 0.960 13 T CA -0.860 61.264 62.100 0.041 0.000 1.051 13 T CB 0.823 69.703 68.868 0.020 0.000 1.366 13 T HN 0.214 nan 8.240 nan 0.000 0.536 14 L N 1.318 122.572 121.223 0.052 0.000 2.042 14 L HA 0.025 4.365 4.340 0.000 0.000 0.210 14 L C 2.387 179.300 176.870 0.071 0.000 1.076 14 L CA 2.769 57.647 54.840 0.064 0.000 0.749 14 L CB -1.723 40.370 42.059 0.057 0.000 0.893 14 L HN 1.097 nan 8.230 nan 0.000 0.432 15 T N -5.490 109.095 114.554 0.051 0.000 3.144 15 T HA 0.161 4.511 4.350 0.000 0.000 0.290 15 T C 0.475 175.177 174.700 0.003 0.000 0.966 15 T CA 0.259 62.382 62.100 0.038 0.000 0.907 15 T CB 0.127 69.019 68.868 0.041 0.000 1.152 15 T HN 0.287 nan 8.240 nan 0.000 0.532 16 T N -0.836 113.720 114.554 0.003 0.000 2.883 16 T HA 0.876 5.226 4.350 0.000 0.000 0.296 16 T C -1.120 173.557 174.700 -0.039 0.000 1.117 16 T CA -0.483 61.597 62.100 -0.033 0.000 1.006 16 T CB 1.906 70.751 68.868 -0.037 0.000 1.191 16 T HN 0.858 nan 8.240 nan 0.000 0.508 17 A N 0.673 123.428 122.820 -0.107 0.000 2.604 17 A HA 0.711 5.031 4.320 0.000 0.000 0.295 17 A C -1.385 176.065 177.584 -0.225 0.000 1.067 17 A CA -0.780 51.135 52.037 -0.203 0.000 0.683 17 A CB 1.591 20.358 19.000 -0.389 0.000 1.281 17 A HN 1.024 nan 8.150 nan 0.000 0.407 18 V N 1.233 121.009 119.914 -0.229 0.000 2.435 18 V HA 0.600 4.720 4.120 0.000 0.000 0.290 18 V C -0.392 175.592 176.094 -0.183 0.000 1.030 18 V CA -0.458 61.739 62.300 -0.173 0.000 0.881 18 V CB 1.534 33.280 31.823 -0.128 0.000 0.983 18 V HN 0.737 nan 8.190 nan 0.000 0.445 19 V N 3.957 123.812 119.914 -0.098 0.000 2.555 19 V HA 0.824 4.945 4.120 0.000 0.000 0.302 19 V C 0.067 176.228 176.094 0.112 0.000 1.038 19 V CA -0.343 61.966 62.300 0.015 0.000 0.887 19 V CB 2.026 33.901 31.823 0.086 0.000 0.991 19 V HN 1.042 nan 8.190 nan 0.000 0.434 20 T N 0.913 115.545 114.554 0.130 0.000 2.883 20 T HA 0.856 5.206 4.350 0.000 0.000 0.301 20 T C -1.168 173.635 174.700 0.171 0.000 1.158 20 T CA -0.611 61.445 62.100 -0.073 0.000 1.007 20 T CB 2.398 71.152 68.868 -0.190 0.000 1.186 20 T HN 1.095 nan 8.240 nan 0.000 0.499 21 W N 0.163 121.423 121.300 -0.067 0.000 2.871 21 W HA 0.742 5.402 4.660 0.000 0.000 0.416 21 W C -2.048 174.392 176.519 -0.131 0.000 1.108 21 W CA -1.195 56.099 57.345 -0.084 0.000 1.179 21 W CB 0.753 30.162 29.460 -0.085 0.000 1.479 21 W HN 0.801 nan 8.180 nan 0.000 0.598 22 Q N 0.827 120.645 119.800 0.029 0.000 2.347 22 Q HA 0.462 4.802 4.340 0.000 0.000 0.271 22 Q C -2.623 173.229 176.000 -0.248 0.000 1.064 22 Q CA -1.995 53.683 55.803 -0.208 0.000 0.800 22 Q CB 3.011 31.552 28.738 -0.330 0.000 1.304 22 Q HN -0.011 nan 8.270 nan 0.000 0.438 23 P HA 0.200 nan 4.420 nan 0.000 0.274 23 P C -2.473 174.700 177.300 -0.211 0.000 1.237 23 P CA -1.261 61.792 63.100 -0.078 0.000 0.793 23 P CB 0.073 31.780 31.700 0.013 0.000 0.977 24 P HA 0.121 nan 4.420 nan 0.000 0.271 24 P C 1.047 178.412 177.300 0.108 0.000 1.233 24 P CA 0.088 63.240 63.100 0.088 0.000 0.789 24 P CB 0.250 32.022 31.700 0.121 0.000 0.951 25 I N -0.416 120.268 120.570 0.190 0.000 2.163 25 I HA -0.186 3.984 4.170 0.000 0.000 0.243 25 I C 0.977 177.141 176.117 0.079 0.000 1.085 25 I CA 1.375 62.754 61.300 0.132 0.000 1.347 25 I CB -0.437 37.642 38.000 0.131 0.000 1.044 25 I HN 0.185 nan 8.210 nan 0.000 0.408 26 L N 1.414 122.680 121.223 0.072 0.000 2.334 26 L HA 0.312 4.653 4.340 0.000 0.000 0.277 26 L C -2.063 174.831 176.870 0.041 0.000 1.075 26 L CA -2.015 52.854 54.840 0.049 0.000 0.804 26 L CB -0.020 42.065 42.059 0.043 0.000 1.174 26 L HN -0.159 nan 8.230 nan 0.000 0.438 27 P HA 0.044 nan 4.420 nan 0.000 0.268 27 P C -0.763 176.551 177.300 0.024 0.000 1.189 27 P CA 0.365 63.480 63.100 0.025 0.000 0.771 27 P CB 0.392 32.104 31.700 0.019 0.000 0.822 28 I N -2.746 117.839 120.570 0.025 0.000 3.102 28 I HA 0.379 4.549 4.170 0.000 0.000 0.310 28 I C 0.491 176.621 176.117 0.022 0.000 1.246 28 I CA -0.963 60.350 61.300 0.022 0.000 0.979 28 I CB 2.409 40.426 38.000 0.029 0.000 1.267 28 I HN 0.168 nan 8.210 nan 0.000 0.451 29 E N 1.822 122.031 120.200 0.015 0.000 2.158 29 E HA 0.265 4.615 4.350 0.000 0.000 0.191 29 E C 0.680 177.298 176.600 0.031 0.000 0.982 29 E CA 0.869 57.279 56.400 0.017 0.000 0.823 29 E CB 0.249 29.952 29.700 0.005 0.000 0.766 29 E HN 0.853 nan 8.360 nan 0.000 0.468 30 G N -0.119 108.705 108.800 0.039 0.000 2.576 30 G HA2 0.522 4.483 3.960 0.000 0.000 0.290 30 G HA3 0.522 4.483 3.960 0.000 0.000 0.290 30 G C -1.670 173.260 174.900 0.051 0.000 1.442 30 G CA -0.848 44.282 45.100 0.050 0.000 0.792 30 G HN -0.024 nan 8.290 nan 0.000 0.491 31 I N 0.524 121.121 120.570 0.045 0.000 2.465 31 I HA 0.420 4.590 4.170 0.000 0.000 0.291 31 I C -0.616 175.482 176.117 -0.031 0.000 1.014 31 I CA -0.724 60.576 61.300 -0.001 0.000 1.093 31 I CB 2.081 40.087 38.000 0.010 0.000 1.267 31 I HN 0.154 nan 8.210 nan 0.000 0.431 32 L N 6.956 128.140 121.223 -0.064 0.000 2.287 32 L HA 0.547 4.887 4.340 0.000 0.000 0.287 32 L C -0.758 176.029 176.870 -0.137 0.000 1.022 32 L CA -0.838 53.961 54.840 -0.069 0.000 0.814 32 L CB 1.773 43.801 42.059 -0.051 0.000 1.217 32 L HN 0.248 nan 8.230 nan 0.000 0.420 33 V N 2.399 122.248 119.914 -0.108 0.000 2.378 33 V HA 0.408 4.528 4.120 0.000 0.000 0.288 33 V C 0.050 176.170 176.094 0.043 0.000 1.016 33 V CA -0.330 61.909 62.300 -0.103 0.000 0.840 33 V CB 1.761 33.507 31.823 -0.129 0.000 0.994 33 V HN 0.745 nan 8.190 nan 0.000 0.431 34 T N 6.427 121.001 114.554 0.033 0.000 2.823 34 T HA 0.818 5.169 4.350 0.000 0.000 0.279 34 T C -0.696 174.087 174.700 0.138 0.000 0.998 34 T CA -0.237 61.863 62.100 -0.000 0.000 0.994 34 T CB 1.068 69.899 68.868 -0.062 0.000 0.960 34 T HN 0.574 nan 8.240 nan 0.000 0.448 35 F N -0.519 119.451 119.950 0.034 0.000 2.654 35 F HA 0.916 5.443 4.527 0.000 0.000 0.308 35 F C -0.145 175.729 175.800 0.124 0.000 1.108 35 F CA -0.900 57.157 58.000 0.095 0.000 0.957 35 F CB 1.266 40.336 39.000 0.117 0.000 1.309 35 F HN 0.922 nan 8.300 nan 0.000 0.446 36 G N 1.176 110.197 108.800 0.368 0.000 2.320 36 G HA2 0.385 4.345 3.960 0.000 0.000 0.296 36 G HA3 0.385 4.345 3.960 0.000 0.000 0.296 36 G C -1.964 173.029 174.900 0.154 0.000 1.306 36 G CA -1.511 43.758 45.100 0.281 0.000 0.836 36 G HN 0.816 nan 8.290 nan 0.000 0.517 37 R N 0.295 120.718 120.500 -0.130 0.000 2.537 37 R HA 0.226 4.566 4.340 0.000 0.000 0.280 37 R C 1.573 177.741 176.300 -0.220 0.000 1.058 37 R CA 0.088 55.922 56.100 -0.443 0.000 1.057 37 R CB 1.095 31.168 30.300 -0.378 0.000 0.973 37 R HN 0.615 nan 8.270 nan 0.000 0.438 38 K N 2.185 122.446 120.400 -0.231 0.000 2.025 38 K HA -0.113 4.208 4.320 0.000 0.000 0.207 38 K C 0.426 176.966 176.600 -0.100 0.000 1.049 38 K CA 1.220 57.433 56.287 -0.123 0.000 0.933 38 K CB 0.177 32.610 32.500 -0.112 0.000 0.714 38 K HN 0.494 nan 8.250 nan 0.000 0.438 39 N N 1.834 120.462 118.700 -0.120 0.000 2.509 39 N HA -0.038 4.702 4.740 0.000 0.000 0.239 39 N C -0.979 174.482 175.510 -0.083 0.000 1.215 39 N CA 0.526 53.523 53.050 -0.089 0.000 0.882 39 N CB 0.238 38.672 38.487 -0.088 0.000 1.189 39 N HN 0.234 nan 8.380 nan 0.000 0.490 40 D N -0.532 119.819 120.400 -0.081 0.000 2.937 40 D HA 0.222 4.862 4.640 0.000 0.000 0.215 40 D C -2.261 174.004 176.300 -0.058 0.000 1.274 40 D CA -1.186 52.773 54.000 -0.069 0.000 0.869 40 D CB 2.565 43.317 40.800 -0.080 0.000 1.675 40 D HN -0.125 nan 8.370 nan 0.000 0.538 41 P HA 0.060 nan 4.420 nan 0.000 0.223 41 P C 1.336 178.608 177.300 -0.047 0.000 1.148 41 P CA 0.454 63.526 63.100 -0.046 0.000 0.870 41 P CB 0.341 32.017 31.700 -0.040 0.000 0.859 42 S N -0.317 115.358 115.700 -0.043 0.000 2.382 42 S HA -0.161 4.309 4.470 0.000 0.000 0.228 42 S C 0.992 175.565 174.600 -0.045 0.000 1.027 42 S CA 1.186 59.363 58.200 -0.040 0.000 0.991 42 S CB -1.378 61.802 63.200 -0.032 0.000 0.823 42 S HN 0.062 nan 8.310 nan 0.000 0.469 43 D N 1.614 121.987 120.400 -0.045 0.000 2.468 43 D HA 0.398 5.038 4.640 0.000 0.000 0.218 43 D C -0.783 175.479 176.300 -0.065 0.000 1.155 43 D CA -0.044 53.930 54.000 -0.042 0.000 0.924 43 D CB 0.095 40.882 40.800 -0.022 0.000 1.029 43 D HN 0.441 nan 8.370 nan 0.000 0.515 44 E N 1.930 122.066 120.200 -0.106 0.000 2.307 44 E HA 0.270 4.620 4.350 0.000 0.000 0.280 44 E C -1.304 175.136 176.600 -0.267 0.000 0.900 44 E CA -0.707 55.590 56.400 -0.171 0.000 0.790 44 E CB 1.488 31.114 29.700 -0.124 0.000 1.261 44 E HN 0.208 nan 8.360 nan 0.000 0.405 45 T N 2.392 116.633 114.554 -0.521 0.000 2.779 45 T HA 0.421 4.771 4.350 0.000 0.000 0.280 45 T C -0.476 173.897 174.700 -0.545 0.000 0.987 45 T CA -0.444 61.294 62.100 -0.602 0.000 0.966 45 T CB 1.482 69.798 68.868 -0.920 0.000 0.933 45 T HN 0.223 nan 8.240 nan 0.000 0.442 46 T N 2.865 117.266 114.554 -0.256 0.000 2.797 46 T HA 0.608 4.958 4.350 0.000 0.000 0.279 46 T C -0.521 174.152 174.700 -0.046 0.000 0.991 46 T CA -0.511 61.508 62.100 -0.134 0.000 0.979 46 T CB 1.537 70.342 68.868 -0.104 0.000 0.943 46 T HN 0.322 nan 8.240 nan 0.000 0.444 47 V N 2.541 122.468 119.914 0.023 0.000 2.680 47 V HA 0.469 4.589 4.120 0.000 0.000 0.309 47 V C -0.985 175.133 176.094 0.040 0.000 1.052 47 V CA -0.774 61.565 62.300 0.064 0.000 0.908 47 V CB 2.191 34.106 31.823 0.153 0.000 1.001 47 V HN 0.873 nan 8.190 nan 0.000 0.431 48 D N 4.752 125.178 120.400 0.042 0.000 2.427 48 D HA 0.501 5.141 4.640 0.000 0.000 0.226 48 D C -0.588 175.746 176.300 0.056 0.000 1.076 48 D CA -0.028 53.996 54.000 0.040 0.000 0.849 48 D CB 0.634 41.456 40.800 0.036 0.000 1.052 48 D HN 0.345 nan 8.370 nan 0.000 0.515 49 L N 1.482 122.745 121.223 0.066 0.000 2.331 49 L HA 0.565 4.906 4.340 0.000 0.000 0.268 49 L C 1.105 178.028 176.870 0.087 0.000 1.015 49 L CA -1.107 53.789 54.840 0.093 0.000 0.807 49 L CB 1.573 43.725 42.059 0.156 0.000 1.293 49 L HN 0.316 nan 8.230 nan 0.000 0.451 50 T N -3.003 111.604 114.554 0.087 0.000 2.913 50 T HA 0.131 4.481 4.350 0.000 0.000 0.287 50 T C 1.040 175.797 174.700 0.096 0.000 1.008 50 T CA -0.193 61.950 62.100 0.071 0.000 1.067 50 T CB 1.330 70.229 68.868 0.052 0.000 0.996 50 T HN 0.701 nan 8.240 nan 0.000 0.513 51 S N 1.369 117.117 115.700 0.081 0.000 2.547 51 S HA -0.067 4.404 4.470 0.000 0.000 0.235 51 S C 1.911 176.557 174.600 0.076 0.000 0.980 51 S CA 0.570 58.828 58.200 0.097 0.000 0.941 51 S CB -0.740 62.500 63.200 0.066 0.000 0.763 51 S HN 0.670 nan 8.310 nan 0.000 0.532 52 S N 1.320 117.051 115.700 0.051 0.000 2.428 52 S HA 0.217 4.688 4.470 0.000 0.000 0.230 52 S C 0.711 175.306 174.600 -0.008 0.000 1.014 52 S CA 0.390 58.598 58.200 0.014 0.000 0.957 52 S CB -0.365 62.841 63.200 0.010 0.000 0.784 52 S HN 0.553 nan 8.310 nan 0.000 0.499 53 I N 2.304 122.896 120.570 0.038 0.000 2.371 53 I HA 0.112 4.282 4.170 0.000 0.000 0.290 53 I C 1.089 177.140 176.117 -0.110 0.000 1.028 53 I CA -0.071 61.231 61.300 0.002 0.000 1.345 53 I CB 1.329 39.391 38.000 0.104 0.000 1.407 53 I HN 0.118 nan 8.210 nan 0.000 0.501 54 T N -0.026 114.226 114.554 -0.504 0.000 3.084 54 T HA 0.238 4.588 4.350 0.000 0.000 0.270 54 T C 0.249 173.915 174.700 -1.723 0.000 1.008 54 T CA -0.416 60.914 62.100 -1.283 0.000 0.900 54 T CB 0.255 68.655 68.868 -0.781 0.000 1.084 54 T HN 0.476 nan 8.240 nan 0.000 0.538 55 S N 0.116 115.195 115.700 -1.035 0.000 2.543 55 S HA 0.730 5.200 4.470 0.000 0.000 0.274 55 S C -2.059 172.460 174.600 -0.136 0.000 1.149 55 S CA -0.809 57.035 58.200 -0.593 0.000 0.866 55 S CB 1.083 64.054 63.200 -0.382 0.000 1.111 55 S HN 0.398 nan 8.310 nan 0.000 0.457 56 L N 2.010 123.245 121.223 0.019 0.000 2.424 56 L HA 0.624 4.964 4.340 0.000 0.000 0.258 56 L C -0.728 176.113 176.870 -0.047 0.000 0.995 56 L CA -0.828 54.031 54.840 0.031 0.000 0.821 56 L CB 2.687 44.803 42.059 0.096 0.000 1.383 56 L HN 0.573 nan 8.230 nan 0.000 0.410 57 T N 2.964 117.475 114.554 -0.070 0.000 2.791 57 T HA 0.581 4.931 4.350 0.000 0.000 0.288 57 T C -0.355 174.271 174.700 -0.123 0.000 0.999 57 T CA -0.380 61.662 62.100 -0.098 0.000 0.952 57 T CB 0.815 69.639 68.868 -0.074 0.000 0.938 57 T HN 0.235 nan 8.240 nan 0.000 0.444 58 L N 3.842 124.957 121.223 -0.180 0.000 2.307 58 L HA 0.683 5.024 4.340 0.000 0.000 0.282 58 L C 1.034 177.820 176.870 -0.140 0.000 1.051 58 L CA -0.734 53.969 54.840 -0.228 0.000 0.804 58 L CB 1.394 43.214 42.059 -0.398 0.000 1.197 58 L HN 0.704 nan 8.230 nan 0.000 0.431 59 T N -1.797 112.702 114.554 -0.093 0.000 2.773 59 T HA 0.369 4.719 4.350 0.000 0.000 0.278 59 T C 0.300 174.990 174.700 -0.018 0.000 1.011 59 T CA -0.674 61.399 62.100 -0.045 0.000 1.014 59 T CB 1.391 70.248 68.868 -0.018 0.000 1.293 59 T HN 0.566 nan 8.240 nan 0.000 0.554 60 N N -0.214 118.492 118.700 0.011 0.000 2.758 60 N HA -0.129 4.611 4.740 0.000 0.000 0.248 60 N C -1.054 174.485 175.510 0.049 0.000 1.076 60 N CA 0.375 53.451 53.050 0.043 0.000 0.696 60 N CB -1.863 36.664 38.487 0.066 0.000 0.979 60 N HN 0.713 nan 8.380 nan 0.000 0.550 61 L N 0.444 121.669 121.223 0.004 0.000 2.322 61 L HA 0.391 4.731 4.340 0.000 0.000 0.279 61 L C 0.877 177.815 176.870 0.113 0.000 1.036 61 L CA -0.821 54.000 54.840 -0.033 0.000 0.807 61 L CB 1.322 43.233 42.059 -0.247 0.000 1.226 61 L HN 0.132 nan 8.230 nan 0.000 0.433 62 E N 3.115 123.470 120.200 0.257 0.000 2.354 62 E HA 0.198 4.548 4.350 0.000 0.000 0.269 62 E C -2.276 174.436 176.600 0.187 0.000 1.036 62 E CA -1.688 54.830 56.400 0.197 0.000 0.876 62 E CB 0.690 30.495 29.700 0.175 0.000 1.009 62 E HN 0.299 nan 8.360 nan 0.000 0.416 63 P HA -0.107 nan 4.420 nan 0.000 0.270 63 P C -0.317 177.046 177.300 0.104 0.000 1.223 63 P CA 0.142 63.312 63.100 0.117 0.000 0.785 63 P CB 0.340 32.104 31.700 0.107 0.000 0.923 64 N N -0.685 118.067 118.700 0.087 0.000 2.707 64 N HA -0.194 4.546 4.740 0.000 0.000 0.253 64 N C -1.080 174.455 175.510 0.042 0.000 0.998 64 N CA 0.325 53.411 53.050 0.060 0.000 0.751 64 N CB -0.610 37.905 38.487 0.046 0.000 0.920 64 N HN 0.361 nan 8.380 nan 0.000 0.539 65 T N 0.350 114.940 114.554 0.060 0.000 2.893 65 T HA 0.311 4.661 4.350 0.000 0.000 0.291 65 T C -0.265 174.377 174.700 -0.097 0.000 1.028 65 T CA -0.435 61.649 62.100 -0.026 0.000 0.995 65 T CB 1.912 70.776 68.868 -0.006 0.000 1.051 65 T HN -0.006 nan 8.240 nan 0.000 0.470 66 T N 2.776 117.180 114.554 -0.250 0.000 2.767 66 T HA 0.532 4.882 4.350 0.000 0.000 0.288 66 T C -1.068 173.316 174.700 -0.526 0.000 0.963 66 T CA -0.203 61.728 62.100 -0.282 0.000 1.019 66 T CB 0.085 68.848 68.868 -0.175 0.000 0.923 66 T HN 0.377 nan 8.240 nan 0.000 0.468 67 Y N 1.299 121.299 120.300 -0.499 0.000 2.509 67 Y HA 0.529 5.080 4.550 0.000 0.000 0.341 67 Y C 0.396 176.161 175.900 -0.226 0.000 1.038 67 Y CA -1.179 56.657 58.100 -0.441 0.000 1.089 67 Y CB 1.755 39.769 38.460 -0.743 0.000 1.241 67 Y HN 0.585 nan 8.280 nan 0.000 0.468 68 E N 2.553 122.823 120.200 0.118 0.000 2.222 68 E HA 0.675 5.025 4.350 0.000 0.000 0.267 68 E C -1.751 174.997 176.600 0.248 0.000 0.884 68 E CA -0.428 56.065 56.400 0.154 0.000 0.764 68 E CB 1.138 30.879 29.700 0.068 0.000 1.169 68 E HN 0.588 nan 8.360 nan 0.000 0.413 69 I N 4.010 124.724 120.570 0.240 0.000 2.498 69 I HA 0.495 4.665 4.170 0.000 0.000 0.290 69 I C -0.370 175.812 176.117 0.107 0.000 1.032 69 I CA -0.843 60.586 61.300 0.215 0.000 1.073 69 I CB 1.890 40.023 38.000 0.223 0.000 1.251 69 I HN 0.438 nan 8.210 nan 0.000 0.426 70 R N 6.374 126.908 120.500 0.057 0.000 2.621 70 R HA 0.744 5.084 4.340 0.000 0.000 0.292 70 R C -1.280 174.975 176.300 -0.076 0.000 0.969 70 R CA -0.848 55.250 56.100 -0.004 0.000 0.887 70 R CB 2.883 33.178 30.300 -0.008 0.000 1.180 70 R HN 0.509 nan 8.270 nan 0.000 0.450 71 I N 2.411 122.908 120.570 -0.122 0.000 2.465 71 I HA 0.420 4.590 4.170 0.000 0.000 0.291 71 I C -0.673 175.358 176.117 -0.143 0.000 1.014 71 I CA -1.052 60.109 61.300 -0.232 0.000 1.093 71 I CB 2.244 39.987 38.000 -0.429 0.000 1.267 71 I HN 0.190 nan 8.210 nan 0.000 0.431 72 V N 4.633 124.472 119.914 -0.124 0.000 2.735 72 V HA 0.703 4.823 4.120 0.000 0.000 0.310 72 V C -0.057 176.033 176.094 -0.006 0.000 1.061 72 V CA -0.654 61.622 62.300 -0.040 0.000 0.913 72 V CB 2.006 33.813 31.823 -0.025 0.000 1.005 72 V HN 0.806 nan 8.190 nan 0.000 0.428 73 A N 4.729 127.575 122.820 0.044 0.000 2.292 73 A HA 0.846 5.166 4.320 0.000 0.000 0.319 73 A C -0.070 177.578 177.584 0.106 0.000 1.206 73 A CA -0.633 51.437 52.037 0.055 0.000 0.835 73 A CB 0.579 19.607 19.000 0.047 0.000 1.164 73 A HN 0.944 nan 8.150 nan 0.000 0.505 74 R N 2.199 122.753 120.500 0.090 0.000 2.534 74 R HA 0.630 4.970 4.340 0.000 0.000 0.301 74 R C -1.602 174.685 176.300 -0.021 0.000 0.961 74 R CA -0.731 55.400 56.100 0.052 0.000 0.871 74 R CB 1.371 31.762 30.300 0.152 0.000 1.170 74 R HN 0.487 nan 8.270 nan 0.000 0.446 75 N N 2.004 120.651 118.700 -0.089 0.000 2.519 75 N HA 0.298 5.038 4.740 0.000 0.000 0.286 75 N C 0.047 175.485 175.510 -0.119 0.000 1.079 75 N CA 0.909 53.917 53.050 -0.070 0.000 0.878 75 N CB 1.975 40.436 38.487 -0.042 0.000 1.375 75 N HN 1.012 nan 8.380 nan 0.000 0.514 76 G N 2.585 111.328 108.800 -0.096 0.000 2.561 76 G HA2 -0.301 3.659 3.960 0.000 0.000 0.289 76 G HA3 -0.301 3.659 3.960 0.000 0.000 0.289 76 G C 0.244 175.034 174.900 -0.183 0.000 1.169 76 G CA 0.014 45.050 45.100 -0.105 0.000 0.980 76 G HN 0.527 nan 8.290 nan 0.000 0.550 77 Q N 1.011 120.682 119.800 -0.215 0.000 2.219 77 Q HA 0.194 4.534 4.340 0.000 0.000 0.209 77 Q C 0.603 176.282 176.000 -0.535 0.000 0.854 77 Q CA 0.355 55.967 55.803 -0.318 0.000 0.960 77 Q CB 0.649 29.296 28.738 -0.152 0.000 1.116 77 Q HN 0.621 nan 8.270 nan 0.000 0.500 78 Q N 0.182 119.707 119.800 -0.459 0.000 2.230 78 Q HA 0.362 4.702 4.340 0.000 0.000 0.248 78 Q C -0.774 174.925 176.000 -0.503 0.000 0.915 78 Q CA -0.181 55.396 55.803 -0.377 0.000 0.900 78 Q CB 1.001 29.645 28.738 -0.157 0.000 1.229 78 Q HN 0.110 nan 8.270 nan 0.000 0.439 79 Y N -0.431 119.871 120.300 0.003 0.000 2.406 79 Y HA 0.247 4.797 4.550 0.000 0.000 0.340 79 Y C 0.534 176.437 175.900 0.005 0.000 0.975 79 Y CA -0.967 57.133 58.100 0.001 0.000 1.056 79 Y CB 1.836 40.293 38.460 -0.005 0.000 1.210 79 Y HN 0.581 nan 8.280 nan 0.000 0.448 80 S N 3.560 119.355 115.700 0.158 0.000 2.593 80 S HA 0.440 4.910 4.470 0.000 0.000 0.269 80 S C -2.531 172.124 174.600 0.090 0.000 1.334 80 S CA -1.277 56.984 58.200 0.101 0.000 1.015 80 S CB 0.699 63.950 63.200 0.085 0.000 0.912 80 S HN 0.417 nan 8.310 nan 0.000 0.541 81 P HA 0.259 nan 4.420 nan 0.000 0.269 81 P C -2.526 174.798 177.300 0.041 0.000 1.215 81 P CA -1.235 61.895 63.100 0.049 0.000 0.780 81 P CB -0.520 31.206 31.700 0.043 0.000 0.898 82 P HA 0.147 nan 4.420 nan 0.000 0.276 82 P C -0.766 176.548 177.300 0.024 0.000 1.244 82 P CA -0.197 62.908 63.100 0.008 0.000 0.801 82 P CB 0.808 32.501 31.700 -0.012 0.000 1.006 83 V N 1.563 121.489 119.914 0.020 0.000 2.448 83 V HA 0.443 4.563 4.120 0.000 0.000 0.295 83 V C 0.493 176.606 176.094 0.032 0.000 1.025 83 V CA -0.107 62.220 62.300 0.046 0.000 0.859 83 V CB 1.389 33.259 31.823 0.079 0.000 0.988 83 V HN 0.869 nan 8.190 nan 0.000 0.431 84 S N 2.944 118.674 115.700 0.049 0.000 2.697 84 S HA 0.906 5.376 4.470 0.000 0.000 0.289 84 S C -0.580 174.069 174.600 0.083 0.000 1.149 84 S CA -0.695 57.540 58.200 0.059 0.000 0.850 84 S CB 2.474 65.705 63.200 0.052 0.000 1.151 84 S HN 0.739 nan 8.310 nan 0.000 0.491 85 T N -0.133 114.488 114.554 0.111 0.000 2.762 85 T HA 0.745 5.095 4.350 0.000 0.000 0.301 85 T C -1.709 173.104 174.700 0.188 0.000 1.299 85 T CA -0.382 61.800 62.100 0.136 0.000 1.005 85 T CB 1.525 70.477 68.868 0.139 0.000 1.377 85 T HN 0.960 nan 8.240 nan 0.000 0.504 86 T N 2.104 116.780 114.554 0.203 0.000 2.906 86 T HA 0.831 5.181 4.350 0.000 0.000 0.295 86 T C -1.255 173.642 174.700 0.327 0.000 1.061 86 T CA -0.685 61.542 62.100 0.211 0.000 1.000 86 T CB 1.186 70.112 68.868 0.097 0.000 1.103 86 T HN 0.719 nan 8.240 nan 0.000 0.486 87 F N -1.582 118.429 119.950 0.101 0.000 2.713 87 F HA 0.797 5.324 4.527 0.000 0.000 0.311 87 F C -1.436 174.442 175.800 0.129 0.000 1.141 87 F CA -1.012 57.044 58.000 0.094 0.000 0.939 87 F CB 1.256 40.303 39.000 0.079 0.000 1.325 87 F HN 0.483 nan 8.300 nan 0.000 0.453 88 T N 1.020 115.666 114.554 0.153 0.000 2.879 88 T HA 0.461 4.811 4.350 0.000 0.000 0.290 88 T C -0.376 174.433 174.700 0.182 0.000 0.993 88 T CA -0.603 61.528 62.100 0.051 0.000 0.975 88 T CB 1.319 70.212 68.868 0.042 0.000 0.981 88 T HN 0.950 nan 8.240 nan 0.000 0.439 89 T N 1.245 115.903 114.554 0.172 0.000 2.903 89 T HA 0.434 4.784 4.350 0.000 0.000 0.314 89 T C 1.143 175.920 174.700 0.127 0.000 1.078 89 T CA -0.544 61.672 62.100 0.192 0.000 1.114 89 T CB 0.405 69.376 68.868 0.172 0.000 0.987 89 T HN 0.705 nan 8.240 nan 0.000 0.548 90 G N 1.050 109.913 108.800 0.105 0.000 2.699 90 G HA2 0.442 4.402 3.960 0.000 0.000 0.246 90 G HA3 0.442 4.402 3.960 0.000 0.000 0.246 90 G C 0.071 175.007 174.900 0.061 0.000 1.219 90 G CA -0.250 44.892 45.100 0.071 0.000 0.866 90 G HN 1.274 nan 8.290 nan 0.000 0.572 91 S N -0.606 115.118 115.700 0.040 0.000 2.677 91 S HA 0.693 5.163 4.470 0.000 0.000 0.304 91 S C -0.254 174.350 174.600 0.008 0.000 1.108 91 S CA -0.989 57.229 58.200 0.030 0.000 0.944 91 S CB 1.549 64.762 63.200 0.022 0.000 1.127 91 S HN 0.494 nan 8.310 nan 0.000 0.511 92 L N 1.080 122.300 121.223 -0.006 0.000 2.418 92 L HA 0.425 4.766 4.340 0.000 0.000 0.265 92 L C 1.209 178.024 176.870 -0.091 0.000 1.143 92 L CA -0.223 54.591 54.840 -0.043 0.000 0.809 92 L CB 0.716 42.729 42.059 -0.077 0.000 1.124 92 L HN 0.919 nan 8.230 nan 0.000 0.456 93 E N -0.785 119.332 120.200 -0.138 0.000 2.421 93 E HA 0.114 4.464 4.350 0.000 0.000 0.209 93 E C -0.065 176.254 176.600 -0.468 0.000 0.871 93 E CA -0.118 56.125 56.400 -0.262 0.000 1.064 93 E CB 0.678 30.221 29.700 -0.261 0.000 1.075 93 E HN 0.474 nan 8.360 nan 0.000 0.513 94 H N 0.183 119.112 119.070 -0.235 0.000 2.496 94 H HA 0.247 4.803 4.556 0.000 0.000 0.342 94 H C 0.210 175.325 175.328 -0.355 0.000 1.170 94 H CA -0.201 55.657 56.048 -0.316 0.000 1.274 94 H CB 0.814 30.475 29.762 -0.168 0.000 1.538 94 H HN 0.102 nan 8.280 nan 0.000 0.542 95 H N 0.371 119.449 119.070 0.014 0.000 2.505 95 H HA 0.145 4.701 4.556 0.000 0.000 0.358 95 H C 0.684 175.934 175.328 -0.131 0.000 1.304 95 H CA -0.225 55.767 56.048 -0.095 0.000 1.393 95 H CB 0.710 30.468 29.762 -0.007 0.000 1.591 95 H HN 0.547 nan 8.280 nan 0.000 0.595 96 H N 0.187 119.355 119.070 0.164 0.000 2.509 96 H HA 0.074 4.631 4.556 0.000 0.000 0.360 96 H C 0.986 176.305 175.328 -0.014 0.000 1.398 96 H CA -0.263 55.809 56.048 0.040 0.000 1.429 96 H CB 0.678 30.402 29.762 -0.062 0.000 1.611 96 H HN 0.701 nan 8.280 nan 0.000 0.606 97 H N -0.574 118.580 119.070 0.140 0.000 2.523 97 H HA 0.309 4.865 4.556 0.000 0.000 0.317 97 H C -0.341 175.023 175.328 0.061 0.000 1.511 97 H CA -0.480 55.549 56.048 -0.033 0.000 1.499 97 H CB 0.636 30.398 29.762 0.001 0.000 1.742 97 H HN 0.507 nan 8.280 nan 0.000 0.750 98 H N 0.000 119.188 119.070 0.196 0.000 2.539 98 H HA 0.000 4.556 4.556 0.000 0.000 0.296 98 H CA 0.000 56.108 56.048 0.100 0.000 1.023 98 H CB 0.000 29.803 29.762 0.069 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496