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 2wdg_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYRG 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.559 174.600 -0.068 0.000 1.055 4 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 4 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 5 L N 2.615 123.802 121.223 -0.059 0.000 2.827 5 L HA -0.131 4.209 4.340 -0.000 0.000 0.637 5 L C 0.466 177.350 176.870 0.023 0.000 1.007 5 L CA 1.028 55.838 54.840 -0.050 0.000 1.336 5 L CB -0.160 41.798 42.059 -0.169 0.000 1.826 5 L HN 0.570 nan 8.230 nan 0.000 0.871 6 K N 2.762 123.181 120.400 0.031 0.000 2.425 6 K HA 0.147 4.467 4.320 -0.000 0.000 0.201 6 K C 0.516 177.145 176.600 0.048 0.000 1.128 6 K CA 0.213 56.528 56.287 0.046 0.000 1.000 6 K CB 0.302 32.819 32.500 0.027 0.000 0.961 6 K HN 0.386 nan 8.250 nan 0.000 0.555 7 K N 1.882 122.307 120.400 0.042 0.000 2.229 7 K HA 0.478 4.798 4.320 -0.000 0.000 0.247 7 K C -0.672 175.964 176.600 0.059 0.000 1.117 7 K CA 0.438 56.748 56.287 0.039 0.000 1.036 7 K CB 0.374 32.889 32.500 0.025 0.000 1.654 7 K HN 0.536 nan 8.250 nan 0.000 0.405 8 G N -0.361 108.485 108.800 0.076 0.000 2.697 8 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.684 8 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.684 8 G C -0.635 174.369 174.900 0.173 0.000 1.274 8 G CA -0.900 44.262 45.100 0.102 0.000 0.806 8 G HN 0.085 nan 8.290 nan 0.000 0.644 9 V N 3.626 123.605 119.914 0.108 0.000 3.063 9 V HA 0.233 4.353 4.120 -0.000 0.000 0.379 9 V C 1.603 177.604 176.094 -0.154 0.000 1.310 9 V CA 0.573 62.891 62.300 0.028 0.000 1.333 9 V CB -1.452 30.326 31.823 -0.074 0.000 1.331 9 V HN 1.693 nan 8.190 nan 0.000 0.527 10 F N -0.433 119.517 119.950 -0.001 0.000 2.571 10 F HA -0.222 4.305 4.527 -0.000 0.000 0.181 10 F C 0.227 176.024 175.800 -0.004 0.000 1.113 10 F CA 0.485 58.487 58.000 0.004 0.000 0.717 10 F CB -1.691 37.318 39.000 0.014 0.000 0.539 10 F HN 0.172 nan 8.300 nan 0.000 0.785 11 V N 2.079 121.837 119.914 -0.260 0.000 2.432 11 V HA 0.212 4.332 4.120 -0.000 0.000 0.271 11 V C 0.380 176.373 176.094 -0.168 0.000 1.046 11 V CA -0.678 61.455 62.300 -0.278 0.000 0.945 11 V CB 0.471 32.127 31.823 -0.278 0.000 0.992 11 V HN 0.293 nan 8.190 nan 0.000 0.471 12 D N 4.993 125.279 120.400 -0.192 0.000 2.533 12 D HA 0.024 4.664 4.640 -0.000 0.000 0.236 12 D C 0.736 176.795 176.300 -0.402 0.000 1.137 12 D CA 0.503 54.304 54.000 -0.332 0.000 0.867 12 D CB 1.233 41.696 40.800 -0.562 0.000 1.170 12 D HN 0.732 nan 8.370 nan 0.000 0.474 13 D N 0.455 120.683 120.400 -0.288 0.000 2.137 13 D HA -0.151 4.489 4.640 -0.000 0.000 0.202 13 D C 1.659 177.888 176.300 -0.117 0.000 0.970 13 D CA 0.793 54.715 54.000 -0.129 0.000 0.837 13 D CB -0.221 40.589 40.800 0.017 0.000 0.981 13 D HN 0.541 nan 8.370 nan 0.000 0.475 14 H N 0.635 119.701 119.070 -0.006 0.000 2.538 14 H HA -0.097 4.459 4.556 -0.000 0.000 0.294 14 H C 1.465 176.787 175.328 -0.010 0.000 1.083 14 H CA 0.661 56.708 56.048 -0.003 0.000 1.233 14 H CB -0.257 29.513 29.762 0.013 0.000 1.360 14 H HN 0.205 nan 8.280 nan 0.000 0.571 15 L N -0.134 120.999 121.223 -0.150 0.000 2.265 15 L HA -0.006 4.334 4.340 -0.000 0.000 0.195 15 L C 2.485 179.276 176.870 -0.131 0.000 1.083 15 L CA 0.239 55.003 54.840 -0.125 0.000 0.798 15 L CB -1.051 40.903 42.059 -0.175 0.000 0.989 15 L HN 0.172 nan 8.230 nan 0.000 0.472 16 L N 0.750 121.883 121.223 -0.150 0.000 2.064 16 L HA -0.260 4.080 4.340 -0.000 0.000 0.216 16 L C 2.564 179.376 176.870 -0.098 0.000 1.077 16 L CA 1.626 56.388 54.840 -0.130 0.000 0.766 16 L CB -1.071 40.919 42.059 -0.115 0.000 0.890 16 L HN 0.392 nan 8.230 nan 0.000 0.435 17 E N -0.100 120.061 120.200 -0.065 0.000 2.026 17 E HA -0.356 3.994 4.350 -0.000 0.000 0.206 17 E C 2.255 178.824 176.600 -0.052 0.000 1.028 17 E CA 2.050 58.427 56.400 -0.039 0.000 0.845 17 E CB -0.053 29.642 29.700 -0.008 0.000 0.772 17 E HN 0.287 nan 8.360 nan 0.000 0.462 18 K N 0.208 120.574 120.400 -0.056 0.000 2.063 18 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 18 K C 2.009 178.538 176.600 -0.117 0.000 1.048 18 K CA 1.514 57.762 56.287 -0.065 0.000 0.928 18 K CB -0.530 31.936 32.500 -0.057 0.000 0.713 18 K HN 0.123 nan 8.250 nan 0.000 0.442 19 V N 1.277 121.083 119.914 -0.180 0.000 2.317 19 V HA -0.307 3.813 4.120 -0.000 0.000 0.251 19 V C 2.216 178.185 176.094 -0.209 0.000 1.065 19 V CA 2.191 64.307 62.300 -0.307 0.000 1.049 19 V CB -0.524 31.130 31.823 -0.282 0.000 0.651 19 V HN 0.327 nan 8.190 nan 0.000 0.450 20 L N -0.865 120.290 121.223 -0.112 0.000 2.209 20 L HA -0.035 4.305 4.340 -0.000 0.000 0.207 20 L C 2.484 179.337 176.870 -0.028 0.000 1.094 20 L CA 1.035 55.842 54.840 -0.055 0.000 0.790 20 L CB -0.717 41.315 42.059 -0.045 0.000 0.932 20 L HN 0.349 nan 8.230 nan 0.000 0.447 21 E N 0.594 120.774 120.200 -0.033 0.000 2.110 21 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 21 E C 2.299 178.901 176.600 0.003 0.000 0.988 21 E CA 0.903 57.295 56.400 -0.013 0.000 0.804 21 E CB -0.013 29.678 29.700 -0.015 0.000 0.745 21 E HN 0.355 nan 8.360 nan 0.000 0.458 22 L N 1.357 122.584 121.223 0.005 0.000 2.083 22 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 22 L C 2.324 179.249 176.870 0.092 0.000 1.083 22 L CA 1.481 56.361 54.840 0.066 0.000 0.752 22 L CB -1.165 40.970 42.059 0.127 0.000 0.899 22 L HN 0.215 nan 8.230 nan 0.000 0.433 23 N N 0.975 119.723 118.700 0.078 0.000 2.094 23 N HA -0.150 4.590 4.740 -0.000 0.000 0.191 23 N C 0.890 176.421 175.510 0.035 0.000 1.023 23 N CA 1.091 54.185 53.050 0.073 0.000 0.857 23 N CB -0.035 38.478 38.487 0.043 0.000 1.013 23 N HN 0.259 nan 8.380 nan 0.000 0.426 24 A N 0.290 123.123 122.820 0.021 0.000 2.545 24 A HA 0.284 4.604 4.320 -0.000 0.000 0.297 24 A C 0.172 177.764 177.584 0.013 0.000 1.340 24 A CA -0.142 51.902 52.037 0.012 0.000 1.016 24 A CB -0.280 18.724 19.000 0.006 0.000 1.122 24 A HN 0.356 nan 8.150 nan 0.000 0.537 25 K N 0.703 121.110 120.400 0.011 0.000 3.510 25 K HA -0.141 4.179 4.320 -0.000 0.000 0.280 25 K C 0.550 177.155 176.600 0.008 0.000 1.307 25 K CA 1.008 57.300 56.287 0.008 0.000 0.955 25 K CB -2.335 30.170 32.500 0.008 0.000 1.363 25 K HN 2.396 nan 8.250 nan 0.000 0.492 26 G N 1.729 110.537 108.800 0.014 0.000 2.292 26 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.221 26 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.221 26 G C -0.034 174.871 174.900 0.008 0.000 0.657 26 G CA 1.073 46.176 45.100 0.006 0.000 1.036 26 G HN 0.270 nan 8.290 nan 0.000 0.309 27 E N 0.967 121.187 120.200 0.033 0.000 2.672 27 E HA 0.629 4.979 4.350 -0.000 0.000 0.235 27 E C 1.401 178.021 176.600 0.033 0.000 0.906 27 E CA -0.876 55.542 56.400 0.030 0.000 0.973 27 E CB 0.347 30.068 29.700 0.035 0.000 1.478 27 E HN 0.269 nan 8.360 nan 0.000 0.430 28 K N 0.349 120.770 120.400 0.034 0.000 2.803 28 K HA -0.066 4.254 4.320 -0.000 0.000 0.314 28 K C 0.934 177.572 176.600 0.064 0.000 1.094 28 K CA 0.862 57.169 56.287 0.035 0.000 0.954 28 K CB -0.040 32.477 32.500 0.029 0.000 0.951 28 K HN 0.429 nan 8.250 nan 0.000 0.471 29 R N -1.097 119.436 120.500 0.055 0.000 2.435 29 R HA 0.204 4.544 4.340 -0.000 0.000 0.276 29 R C 0.441 176.755 176.300 0.024 0.000 0.866 29 R CA -0.118 56.021 56.100 0.066 0.000 1.085 29 R CB -1.186 29.142 30.300 0.045 0.000 1.751 29 R HN 0.317 nan 8.270 nan 0.000 0.463 30 L N 2.823 124.056 121.223 0.017 0.000 2.827 30 L HA 0.208 4.548 4.340 -0.000 0.000 0.293 30 L C -0.513 176.346 176.870 -0.018 0.000 1.156 30 L CA 0.551 55.393 54.840 0.002 0.000 1.145 30 L CB -0.052 42.014 42.059 0.011 0.000 1.474 30 L HN 0.394 nan 8.230 nan 0.000 0.442 31 I N 4.613 125.155 120.570 -0.046 0.000 2.521 31 I HA 0.245 4.415 4.170 -0.000 0.000 0.277 31 I C -0.293 175.736 176.117 -0.146 0.000 1.054 31 I CA -0.748 60.506 61.300 -0.076 0.000 1.117 31 I CB 0.596 38.546 38.000 -0.083 0.000 1.217 31 I HN 0.448 nan 8.210 nan 0.000 0.469 32 K N 3.770 124.057 120.400 -0.189 0.000 2.132 32 K HA 0.557 4.877 4.320 -0.000 0.000 0.240 32 K C -0.057 176.303 176.600 -0.400 0.000 1.036 32 K CA 0.079 56.090 56.287 -0.459 0.000 0.888 32 K CB 0.962 33.166 32.500 -0.493 0.000 1.071 32 K HN 0.604 nan 8.250 nan 0.000 0.502 33 T N -1.545 112.553 114.554 -0.759 0.000 2.717 33 T HA 0.275 4.625 4.350 -0.000 0.000 0.315 33 T C -1.653 172.795 174.700 -0.420 0.000 1.746 33 T CA -0.769 61.167 62.100 -0.273 0.000 1.001 33 T CB 0.404 69.208 68.868 -0.108 0.000 1.673 33 T HN 0.694 nan 8.240 nan 0.000 0.498 34 W N 1.952 123.293 121.300 0.069 0.000 1.686 34 W HA 0.255 4.915 4.660 -0.000 0.000 0.263 34 W C 0.884 177.485 176.519 0.136 0.000 0.860 34 W CA -0.106 57.313 57.345 0.124 0.000 1.635 34 W CB 0.389 29.880 29.460 0.052 0.000 0.998 34 W HN 0.804 nan 8.180 nan 0.000 0.464 35 S N 0.017 115.874 115.700 0.262 0.000 2.489 35 S HA 0.107 4.577 4.470 -0.000 0.000 0.237 35 S C 1.236 175.914 174.600 0.130 0.000 1.220 35 S CA -0.619 57.693 58.200 0.187 0.000 1.231 35 S CB -0.303 62.953 63.200 0.092 0.000 0.900 35 S HN 0.370 nan 8.310 nan 0.000 0.492 36 R N 1.154 121.749 120.500 0.157 0.000 2.357 36 R HA -0.029 4.311 4.340 -0.000 0.000 0.202 36 R C 1.139 177.533 176.300 0.157 0.000 1.047 36 R CA 0.702 56.886 56.100 0.139 0.000 1.034 36 R CB -0.568 29.820 30.300 0.148 0.000 0.875 36 R HN 0.507 nan 8.270 nan 0.000 0.473 37 R N 0.649 121.254 120.500 0.174 0.000 2.334 37 R HA 0.142 4.482 4.340 -0.000 0.000 0.220 37 R C 0.269 176.735 176.300 0.276 0.000 0.917 37 R CA 0.243 56.477 56.100 0.223 0.000 1.073 37 R CB 0.214 30.639 30.300 0.208 0.000 1.056 37 R HN 0.243 nan 8.270 nan 0.000 0.506 38 S N -1.127 114.640 115.700 0.112 0.000 2.747 38 S HA 0.570 5.040 4.470 -0.000 0.000 0.300 38 S C -0.015 174.438 174.600 -0.245 0.000 1.121 38 S CA -0.787 57.346 58.200 -0.111 0.000 0.995 38 S CB 1.669 64.788 63.200 -0.136 0.000 1.113 38 S HN 0.047 nan 8.310 nan 0.000 0.547 39 T N 0.895 115.140 114.554 -0.515 0.000 2.912 39 T HA 0.500 4.850 4.350 -0.000 0.000 0.280 39 T C 0.048 174.614 174.700 -0.223 0.000 0.989 39 T CA -0.594 61.278 62.100 -0.380 0.000 0.995 39 T CB 0.405 68.951 68.868 -0.536 0.000 1.077 39 T HN 0.544 nan 8.240 nan 0.000 0.531 40 I N 1.852 122.333 120.570 -0.149 0.000 2.395 40 I HA 0.223 4.393 4.170 -0.000 0.000 0.289 40 I C -0.215 175.825 176.117 -0.128 0.000 1.023 40 I CA -0.604 60.617 61.300 -0.132 0.000 1.350 40 I CB 1.132 39.066 38.000 -0.109 0.000 1.409 40 I HN 0.245 nan 8.210 nan 0.000 0.507 41 V N 8.279 128.119 119.914 -0.124 0.000 2.498 41 V HA 0.207 4.327 4.120 -0.000 0.000 0.279 41 V C -2.125 173.925 176.094 -0.073 0.000 1.048 41 V CA -1.837 60.401 62.300 -0.102 0.000 0.967 41 V CB 0.738 32.497 31.823 -0.107 0.000 0.988 41 V HN 0.602 nan 8.190 nan 0.000 0.473 42 P HA -0.011 nan 4.420 nan 0.000 0.262 42 P C 0.778 178.060 177.300 -0.029 0.000 1.182 42 P CA 0.642 63.717 63.100 -0.042 0.000 0.761 42 P CB 0.266 31.944 31.700 -0.037 0.000 0.795 43 E N 1.922 122.106 120.200 -0.028 0.000 3.799 43 E HA -0.254 4.096 4.350 -0.000 0.000 0.320 43 E C 0.104 176.701 176.600 -0.004 0.000 0.760 43 E CA 0.788 57.174 56.400 -0.023 0.000 1.153 43 E CB -0.855 28.837 29.700 -0.015 0.000 1.589 43 E HN 0.316 nan 8.360 nan 0.000 0.448 44 M N 1.005 120.616 119.600 0.019 0.000 2.964 44 M HA 0.046 4.526 4.480 -0.000 0.000 0.195 44 M C 0.668 176.992 176.300 0.039 0.000 1.214 44 M CA 0.345 55.731 55.300 0.142 0.000 1.151 44 M CB -0.857 31.748 32.600 0.009 0.000 1.747 44 M HN 0.195 nan 8.290 nan 0.000 0.438 45 V N -2.470 117.388 119.914 -0.093 0.000 3.264 45 V HA 0.796 4.916 4.120 -0.000 0.000 0.304 45 V C 1.418 177.282 176.094 -0.383 0.000 1.086 45 V CA -0.010 62.151 62.300 -0.232 0.000 1.090 45 V CB 0.582 32.319 31.823 -0.143 0.000 1.112 45 V HN 0.699 nan 8.190 nan 0.000 0.472 46 G N 0.856 109.313 108.800 -0.573 0.000 2.382 46 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.259 46 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.259 46 G C 0.418 175.057 174.900 -0.435 0.000 1.009 46 G CA 0.814 45.622 45.100 -0.486 0.000 0.625 46 G HN 1.226 nan 8.290 nan 0.000 0.541 47 H N 2.570 121.447 119.070 -0.321 0.000 3.195 47 H HA 0.307 4.863 4.556 -0.000 0.000 0.241 47 H C 0.943 176.119 175.328 -0.255 0.000 1.823 47 H CA 0.870 56.783 56.048 -0.225 0.000 1.466 47 H CB -0.807 28.846 29.762 -0.181 0.000 1.819 47 H HN 0.486 nan 8.280 nan 0.000 0.575 48 T N 1.233 115.716 114.554 -0.119 0.000 2.765 48 T HA 0.221 4.571 4.350 -0.000 0.000 0.284 48 T C 0.809 175.477 174.700 -0.052 0.000 0.946 48 T CA -0.595 61.452 62.100 -0.088 0.000 1.185 48 T CB -0.183 68.701 68.868 0.026 0.000 0.887 48 T HN 0.119 nan 8.240 nan 0.000 0.532 49 I N 1.981 122.502 120.570 -0.082 0.000 2.797 49 I HA 0.566 4.736 4.170 -0.000 0.000 0.310 49 I C 0.651 176.719 176.117 -0.081 0.000 0.990 49 I CA -1.143 60.101 61.300 -0.092 0.000 1.228 49 I CB 0.932 38.863 38.000 -0.115 0.000 1.406 49 I HN 0.747 nan 8.210 nan 0.000 0.534 50 A N 4.066 126.808 122.820 -0.130 0.000 2.654 50 A HA 0.655 4.975 4.320 -0.000 0.000 0.345 50 A C -0.284 177.191 177.584 -0.180 0.000 1.368 50 A CA -0.577 51.381 52.037 -0.133 0.000 0.895 50 A CB -0.383 18.504 19.000 -0.188 0.000 1.143 50 A HN 0.451 nan 8.150 nan 0.000 0.490 51 V N 0.887 120.771 119.914 -0.049 0.000 3.185 51 V HA 0.073 4.193 4.120 -0.000 0.000 0.305 51 V C -0.058 176.117 176.094 0.134 0.000 1.090 51 V CA -0.118 62.183 62.300 0.003 0.000 1.107 51 V CB 0.502 32.354 31.823 0.050 0.000 1.061 51 V HN 0.678 nan 8.190 nan 0.000 0.480 52 Y N 3.724 124.005 120.300 -0.031 0.000 2.356 52 Y HA 0.328 4.878 4.550 -0.000 0.000 0.334 52 Y C 1.288 177.188 175.900 0.000 0.000 0.958 52 Y CA -1.397 56.684 58.100 -0.030 0.000 1.196 52 Y CB 0.965 39.310 38.460 -0.192 0.000 1.137 52 Y HN 0.738 nan 8.280 nan 0.000 0.485 53 N N 2.886 121.411 118.700 -0.292 0.000 2.446 53 N HA 0.098 4.838 4.740 -0.000 0.000 0.179 53 N C 1.125 176.439 175.510 -0.326 0.000 1.054 53 N CA 1.081 54.000 53.050 -0.218 0.000 0.905 53 N CB 0.505 38.892 38.487 -0.167 0.000 0.973 53 N HN 0.912 nan 8.380 nan 0.000 0.448 54 G N 0.090 108.414 108.800 -0.794 0.000 2.485 54 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.181 54 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.181 54 G C 0.716 175.222 174.900 -0.657 0.000 0.999 54 G CA 0.292 45.045 45.100 -0.579 0.000 0.721 54 G HN 0.454 nan 8.290 nan 0.000 0.486 55 K N -0.170 119.774 120.400 -0.761 0.000 2.469 55 K HA 0.381 4.701 4.320 -0.000 0.000 0.228 55 K C 0.918 177.338 176.600 -0.300 0.000 1.266 55 K CA 0.758 56.827 56.287 -0.364 0.000 0.775 55 K CB 0.253 32.641 32.500 -0.187 0.000 1.582 55 K HN 0.456 nan 8.250 nan 0.000 0.415 56 Q N -0.162 119.462 119.800 -0.294 0.000 2.496 56 Q HA 0.300 4.640 4.340 -0.000 0.000 0.286 56 Q C -1.133 174.789 176.000 -0.130 0.000 1.103 56 Q CA -1.011 54.710 55.803 -0.138 0.000 0.813 56 Q CB 1.402 30.108 28.738 -0.054 0.000 1.444 56 Q HN 0.147 nan 8.270 nan 0.000 0.443 57 H N 0.419 119.533 119.070 0.073 0.000 2.652 57 H HA 0.290 4.846 4.556 -0.000 0.000 0.349 57 H C -0.283 175.032 175.328 -0.021 0.000 1.099 57 H CA -0.145 55.903 56.048 0.000 0.000 1.417 57 H CB 1.438 31.156 29.762 -0.074 0.000 1.457 57 H HN 0.525 nan 8.280 nan 0.000 0.568 58 V N 1.690 121.669 119.914 0.108 0.000 2.370 58 V HA 0.317 4.437 4.120 -0.000 0.000 0.279 58 V C -2.269 173.856 176.094 0.052 0.000 1.029 58 V CA -2.263 60.074 62.300 0.061 0.000 0.870 58 V CB 1.712 33.565 31.823 0.049 0.000 0.984 58 V HN 0.566 nan 8.190 nan 0.000 0.451 59 P HA 0.082 nan 4.420 nan 0.000 0.231 59 P C 0.047 177.386 177.300 0.065 0.000 1.756 59 P CA 0.341 63.470 63.100 0.049 0.000 0.990 59 P CB 0.550 32.280 31.700 0.049 0.000 1.973 60 V N 3.136 123.084 119.914 0.057 0.000 2.583 60 V HA 0.100 4.220 4.120 -0.000 0.000 0.287 60 V C 0.443 176.580 176.094 0.072 0.000 1.051 60 V CA -0.336 62.009 62.300 0.076 0.000 1.010 60 V CB 0.421 32.276 31.823 0.053 0.000 0.988 60 V HN 0.186 nan 8.190 nan 0.000 0.478 61 Y N 6.336 126.619 120.300 -0.027 0.000 2.904 61 Y HA 0.602 5.152 4.550 -0.000 0.000 0.496 61 Y C 0.189 176.032 175.900 -0.095 0.000 1.469 61 Y CA 0.217 58.292 58.100 -0.042 0.000 2.106 61 Y CB 0.577 39.022 38.460 -0.024 0.000 1.782 61 Y HN 0.671 nan 8.280 nan 0.000 0.670 62 I N 0.482 120.772 120.570 -0.467 0.000 2.748 62 I HA 0.256 4.426 4.170 -0.000 0.000 0.283 62 I C -1.207 174.731 176.117 -0.300 0.000 1.653 62 I CA 0.334 61.404 61.300 -0.384 0.000 1.093 62 I CB 0.932 38.696 38.000 -0.393 0.000 1.545 62 I HN 0.653 nan 8.210 nan 0.000 0.429 63 T N 3.678 118.193 114.554 -0.065 0.000 2.696 63 T HA 0.424 4.774 4.350 -0.000 0.000 0.291 63 T C 0.759 175.468 174.700 0.014 0.000 1.095 63 T CA 0.318 62.436 62.100 0.030 0.000 1.026 63 T CB 1.289 70.257 68.868 0.165 0.000 1.390 63 T HN 0.737 nan 8.240 nan 0.000 0.513 64 E N 1.066 121.287 120.200 0.034 0.000 2.038 64 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 64 E C 1.352 177.985 176.600 0.054 0.000 1.000 64 E CA 1.952 58.369 56.400 0.029 0.000 0.803 64 E CB -0.523 29.193 29.700 0.027 0.000 0.750 64 E HN 0.571 nan 8.360 nan 0.000 0.448 65 N N 1.453 120.202 118.700 0.082 0.000 2.132 65 N HA -0.162 4.578 4.740 -0.000 0.000 0.191 65 N C 0.918 176.546 175.510 0.197 0.000 1.015 65 N CA 1.908 55.029 53.050 0.119 0.000 0.864 65 N CB -0.454 38.106 38.487 0.122 0.000 1.006 65 N HN 0.504 nan 8.380 nan 0.000 0.430 66 M N -1.208 118.511 119.600 0.197 0.000 2.495 66 M HA 0.441 4.921 4.480 -0.000 0.000 0.346 66 M C -0.642 175.730 176.300 0.121 0.000 1.251 66 M CA -0.269 55.218 55.300 0.312 0.000 1.249 66 M CB 1.151 33.865 32.600 0.191 0.000 1.229 66 M HN -0.231 nan 8.290 nan 0.000 0.450 67 V N 1.774 121.738 119.914 0.083 0.000 3.177 67 V HA 0.211 4.331 4.120 -0.000 0.000 0.219 67 V C 2.104 178.152 176.094 -0.076 0.000 1.344 67 V CA 1.223 63.508 62.300 -0.026 0.000 1.324 67 V CB 0.093 31.893 31.823 -0.038 0.000 1.165 67 V HN 0.875 nan 8.190 nan 0.000 0.510 68 G N 0.468 109.161 108.800 -0.178 0.000 2.498 68 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.219 68 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.219 68 G C 0.617 175.426 174.900 -0.152 0.000 1.119 68 G CA 0.406 45.392 45.100 -0.191 0.000 0.766 68 G HN 0.538 nan 8.290 nan 0.000 0.552 69 H N 1.136 120.269 119.070 0.105 0.000 2.732 69 H HA 0.185 4.741 4.556 -0.000 0.000 0.351 69 H C 0.471 175.888 175.328 0.149 0.000 1.090 69 H CA -0.041 56.116 56.048 0.183 0.000 1.431 69 H CB 0.843 30.829 29.762 0.373 0.000 1.447 69 H HN 0.061 nan 8.280 nan 0.000 0.582 70 K N 2.372 122.951 120.400 0.298 0.000 2.132 70 K HA 0.082 4.402 4.320 -0.000 0.000 0.240 70 K C 1.667 178.409 176.600 0.237 0.000 1.036 70 K CA -0.538 55.869 56.287 0.201 0.000 0.888 70 K CB 0.719 33.361 32.500 0.237 0.000 1.071 70 K HN 0.507 nan 8.250 nan 0.000 0.502 71 L N 0.756 122.066 121.223 0.145 0.000 2.270 71 L HA -0.037 4.303 4.340 -0.000 0.000 0.210 71 L C 2.167 179.169 176.870 0.219 0.000 1.104 71 L CA 1.145 56.070 54.840 0.140 0.000 0.804 71 L CB -0.525 41.559 42.059 0.041 0.000 0.937 71 L HN 0.872 nan 8.230 nan 0.000 0.450 72 G N -0.162 108.751 108.800 0.188 0.000 2.422 72 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 72 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 72 G C 1.236 176.219 174.900 0.139 0.000 1.146 72 G CA 0.242 45.433 45.100 0.153 0.000 0.769 72 G HN 0.396 nan 8.290 nan 0.000 0.547 73 E N -0.601 119.701 120.200 0.168 0.000 2.501 73 E HA -0.048 4.302 4.350 -0.000 0.000 0.203 73 E C 0.500 176.942 176.600 -0.263 0.000 1.072 73 E CA 0.304 56.698 56.400 -0.011 0.000 0.885 73 E CB -0.168 29.536 29.700 0.006 0.000 0.813 73 E HN 0.631 nan 8.360 nan 0.000 0.556 74 F N -0.818 119.132 119.950 -0.000 0.000 2.772 74 F HA 0.329 4.856 4.527 -0.000 0.000 0.316 74 F C 0.252 176.049 175.800 -0.006 0.000 1.114 74 F CA -0.439 57.557 58.000 -0.008 0.000 1.191 74 F CB 1.344 40.344 39.000 0.001 0.000 1.065 74 F HN -0.178 nan 8.300 nan 0.000 0.534 75 A N 2.027 124.908 122.820 0.101 0.000 2.646 75 A HA 0.494 4.814 4.320 -0.000 0.000 0.312 75 A C -2.630 174.955 177.584 0.002 0.000 1.245 75 A CA -1.426 50.642 52.037 0.052 0.000 0.755 75 A CB -0.058 18.976 19.000 0.056 0.000 1.132 75 A HN -0.066 nan 8.150 nan 0.000 0.458 76 P HA -0.003 nan 4.420 nan 0.000 0.257 76 P C 0.904 178.183 177.300 -0.035 0.000 1.189 76 P CA 0.591 63.671 63.100 -0.033 0.000 0.780 76 P CB 0.477 32.156 31.700 -0.036 0.000 0.772 77 T N 1.254 115.790 114.554 -0.030 0.000 3.160 77 T HA 0.060 4.410 4.350 -0.000 0.000 0.257 77 T C 0.847 175.529 174.700 -0.029 0.000 1.147 77 T CA 0.254 62.334 62.100 -0.035 0.000 1.064 77 T CB 0.091 68.949 68.868 -0.016 0.000 0.949 77 T HN 0.372 nan 8.240 nan 0.000 0.526 78 R N 0.085 120.573 120.500 -0.020 0.000 2.888 78 R HA 0.612 4.952 4.340 -0.000 0.000 0.264 78 R C -1.071 175.233 176.300 0.007 0.000 1.045 78 R CA -0.787 55.310 56.100 -0.005 0.000 0.962 78 R CB 1.481 31.782 30.300 0.002 0.000 1.210 78 R HN 0.014 nan 8.270 nan 0.000 0.479 79 T N 1.279 115.852 114.554 0.032 0.000 2.823 79 T HA 0.352 4.702 4.350 -0.000 0.000 0.279 79 T C -1.278 173.519 174.700 0.163 0.000 0.998 79 T CA -0.296 61.844 62.100 0.067 0.000 0.994 79 T CB 0.403 69.301 68.868 0.049 0.000 0.960 79 T HN 0.618 nan 8.240 nan 0.000 0.448 80 Y N 2.826 123.114 120.300 -0.021 0.000 3.002 80 Y HA -0.187 4.363 4.550 -0.000 0.000 0.106 80 Y C -0.427 175.461 175.900 -0.020 0.000 2.236 80 Y CA -0.567 57.522 58.100 -0.018 0.000 1.102 80 Y CB -0.972 37.478 38.460 -0.015 0.000 1.728 80 Y HN 0.578 nan 8.280 nan 0.000 0.323 81 R N 1.517 121.900 120.500 -0.195 0.000 2.602 81 R HA 0.946 5.286 4.340 -0.000 0.000 0.237 81 R C 0.891 177.006 176.300 -0.308 0.000 1.219 81 R CA -0.294 55.677 56.100 -0.216 0.000 1.121 81 R CB 0.712 30.941 30.300 -0.118 0.000 1.408 81 R HN 0.855 nan 8.270 nan 0.000 0.559 82 G N 0.000 108.671 108.800 -0.216 0.000 5.446 82 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 82 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 82 G CA 0.000 nan 45.100 nan 0.000 0.502 82 G HN 0.000 nan 8.290 nan 0.000 0.925