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 3d5c_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYR 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 0.000 4 S C 0.000 174.561 174.600 -0.064 0.000 0.000 4 S CA 0.000 58.134 58.200 -0.110 0.000 0.000 4 S CB 0.000 63.181 63.200 -0.031 0.000 0.000 5 L N 3.555 124.735 121.223 -0.072 0.000 3.826 5 L HA -0.163 4.177 4.340 0.000 0.000 0.566 5 L C 1.412 178.335 176.870 0.088 0.000 1.217 5 L CA 1.005 55.853 54.840 0.013 0.000 0.823 5 L CB -0.809 41.274 42.059 0.040 0.000 1.381 5 L HN 0.608 nan 8.230 nan 0.000 0.825 6 K N 0.922 121.351 120.400 0.048 0.000 2.155 6 K HA -0.122 4.198 4.320 0.000 0.000 0.203 6 K C 0.659 177.286 176.600 0.044 0.000 1.052 6 K CA 0.973 57.289 56.287 0.049 0.000 0.948 6 K CB 0.058 32.574 32.500 0.026 0.000 0.728 6 K HN 0.390 nan 8.250 nan 0.000 0.448 7 K N 1.383 121.805 120.400 0.037 0.000 2.142 7 K HA 0.322 4.642 4.320 0.000 0.000 0.250 7 K C -0.507 176.119 176.600 0.043 0.000 1.148 7 K CA 0.558 56.863 56.287 0.031 0.000 1.040 7 K CB 0.356 32.868 32.500 0.021 0.000 1.569 7 K HN 0.528 nan 8.250 nan 0.000 0.361 8 G N 1.077 109.907 108.800 0.049 0.000 2.788 8 G HA2 -0.178 3.782 3.960 0.000 0.000 0.301 8 G HA3 -0.178 3.782 3.960 0.000 0.000 0.301 8 G C -0.328 174.629 174.900 0.094 0.000 1.000 8 G CA -0.894 44.239 45.100 0.054 0.000 1.267 8 G HN 0.281 nan 8.290 nan 0.000 0.578 9 V N 3.214 123.172 119.914 0.072 0.000 2.539 9 V HA 0.213 4.333 4.120 0.000 0.000 0.294 9 V C 1.504 177.626 176.094 0.047 0.000 0.994 9 V CA 0.752 63.096 62.300 0.074 0.000 1.169 9 V CB -1.209 30.585 31.823 -0.047 0.000 0.898 9 V HN 1.064 nan 8.190 nan 0.000 0.471 10 F N 4.845 124.791 119.950 -0.006 0.000 2.602 10 F HA 0.564 5.091 4.527 -0.000 0.000 0.367 10 F C 0.039 175.835 175.800 -0.006 0.000 1.126 10 F CA -0.390 57.608 58.000 -0.003 0.000 1.321 10 F CB 0.114 39.115 39.000 0.001 0.000 1.094 10 F HN 0.327 nan 8.300 nan 0.000 0.594 11 V N 1.224 121.140 119.914 0.004 0.000 3.298 11 V HA 0.230 4.350 4.120 0.000 0.000 0.276 11 V C -1.626 174.451 176.094 -0.028 0.000 1.699 11 V CA -0.923 61.325 62.300 -0.086 0.000 1.039 11 V CB 2.069 33.800 31.823 -0.152 0.000 1.243 11 V HN 0.931 nan 8.190 nan 0.000 0.472 12 D N 1.305 121.654 120.400 -0.084 0.000 2.277 12 D HA 0.397 5.037 4.640 0.000 0.000 0.250 12 D C 0.430 176.636 176.300 -0.157 0.000 1.032 12 D CA 0.315 54.245 54.000 -0.117 0.000 0.947 12 D CB 1.568 42.223 40.800 -0.242 0.000 1.159 12 D HN 0.744 nan 8.370 nan 0.000 0.460 13 D N 0.164 120.516 120.400 -0.079 0.000 2.085 13 D HA -0.211 4.429 4.640 0.000 0.000 0.199 13 D C 1.553 177.822 176.300 -0.051 0.000 0.981 13 D CA 1.247 55.230 54.000 -0.028 0.000 0.834 13 D CB -0.729 40.102 40.800 0.052 0.000 0.992 13 D HN 0.646 nan 8.370 nan 0.000 0.457 14 H N 0.783 119.862 119.070 0.016 0.000 2.518 14 H HA -0.031 4.525 4.556 -0.000 0.000 0.292 14 H C 2.109 177.444 175.328 0.012 0.000 1.068 14 H CA 0.286 56.344 56.048 0.016 0.000 1.275 14 H CB -0.300 29.480 29.762 0.029 0.000 1.375 14 H HN 0.116 nan 8.280 nan 0.000 0.563 15 L N 0.388 121.366 121.223 -0.408 0.000 1.961 15 L HA -0.152 4.188 4.340 0.000 0.000 0.209 15 L C 2.710 179.498 176.870 -0.136 0.000 1.075 15 L CA 0.946 55.638 54.840 -0.247 0.000 0.749 15 L CB -0.860 41.039 42.059 -0.267 0.000 0.890 15 L HN 0.267 nan 8.230 nan 0.000 0.433 16 L N 0.114 121.263 121.223 -0.123 0.000 2.042 16 L HA -0.230 4.110 4.340 0.000 0.000 0.210 16 L C 2.597 179.429 176.870 -0.062 0.000 1.076 16 L CA 1.588 56.375 54.840 -0.088 0.000 0.749 16 L CB -0.923 41.094 42.059 -0.070 0.000 0.893 16 L HN 0.366 nan 8.230 nan 0.000 0.432 17 E N 0.027 120.205 120.200 -0.037 0.000 2.012 17 E HA -0.335 4.015 4.350 0.000 0.000 0.197 17 E C 2.216 178.809 176.600 -0.012 0.000 1.007 17 E CA 1.692 58.087 56.400 -0.009 0.000 0.816 17 E CB -0.059 29.655 29.700 0.024 0.000 0.762 17 E HN 0.192 nan 8.360 nan 0.000 0.451 18 K N 0.191 120.592 120.400 0.000 0.000 2.211 18 K HA -0.095 4.225 4.320 0.000 0.000 0.204 18 K C 1.797 178.366 176.600 -0.050 0.000 1.047 18 K CA 1.081 57.368 56.287 -0.001 0.000 0.935 18 K CB -0.365 32.155 32.500 0.034 0.000 0.728 18 K HN 0.166 nan 8.250 nan 0.000 0.452 19 V N 0.156 120.014 119.914 -0.094 0.000 3.235 19 V HA 0.043 4.163 4.120 0.000 0.000 0.259 19 V C 1.719 177.735 176.094 -0.129 0.000 1.133 19 V CA 0.591 62.784 62.300 -0.178 0.000 1.128 19 V CB -0.112 31.567 31.823 -0.240 0.000 0.757 19 V HN 0.299 nan 8.190 nan 0.000 0.469 20 L N 0.412 121.593 121.223 -0.071 0.000 2.044 20 L HA -0.133 4.207 4.340 0.000 0.000 0.205 20 L C 2.644 179.501 176.870 -0.022 0.000 1.075 20 L CA 2.113 56.929 54.840 -0.040 0.000 0.747 20 L CB -0.512 41.531 42.059 -0.027 0.000 0.903 20 L HN 0.532 nan 8.230 nan 0.000 0.435 21 E N -0.103 120.087 120.200 -0.017 0.000 2.153 21 E HA -0.226 4.124 4.350 0.000 0.000 0.194 21 E C 2.198 178.802 176.600 0.007 0.000 0.988 21 E CA 0.870 57.268 56.400 -0.002 0.000 0.811 21 E CB -0.205 29.497 29.700 0.002 0.000 0.746 21 E HN 0.322 nan 8.360 nan 0.000 0.466 22 L N 1.219 122.438 121.223 -0.006 0.000 2.093 22 L HA -0.075 4.265 4.340 0.000 0.000 0.208 22 L C 1.113 178.031 176.870 0.080 0.000 1.085 22 L CA 1.498 56.356 54.840 0.031 0.000 0.755 22 L CB -0.928 41.115 42.059 -0.026 0.000 0.904 22 L HN 0.216 nan 8.230 nan 0.000 0.435 23 N N -0.562 118.165 118.700 0.045 0.000 2.322 23 N HA 0.090 4.830 4.740 0.000 0.000 0.194 23 N C 1.496 177.026 175.510 0.033 0.000 1.126 23 N CA 0.607 53.695 53.050 0.062 0.000 0.845 23 N CB 0.388 38.907 38.487 0.053 0.000 0.976 23 N HN 0.173 nan 8.380 nan 0.000 0.475 24 A N 0.137 122.972 122.820 0.024 0.000 1.975 24 A HA 0.094 4.414 4.320 0.000 0.000 0.215 24 A C 1.766 179.361 177.584 0.018 0.000 1.170 24 A CA 1.067 53.114 52.037 0.016 0.000 0.656 24 A CB 0.148 19.154 19.000 0.011 0.000 0.821 24 A HN 0.166 nan 8.150 nan 0.000 0.449 25 K N -2.128 118.286 120.400 0.024 0.000 2.582 25 K HA 0.299 4.619 4.320 0.000 0.000 0.204 25 K C 0.364 176.980 176.600 0.026 0.000 1.221 25 K CA 0.567 56.867 56.287 0.021 0.000 1.048 25 K CB 0.485 32.996 32.500 0.018 0.000 1.011 25 K HN 0.711 nan 8.250 nan 0.000 0.597 26 G N 2.603 111.426 108.800 0.039 0.000 2.324 26 G HA2 -0.243 3.717 3.960 0.000 0.000 0.292 26 G HA3 -0.243 3.717 3.960 0.000 0.000 0.292 26 G C -0.184 174.741 174.900 0.042 0.000 1.079 26 G CA 0.564 45.690 45.100 0.042 0.000 1.026 26 G HN 0.368 nan 8.290 nan 0.000 0.506 27 E N -0.010 120.224 120.200 0.057 0.000 4.599 27 E HA 0.461 4.811 4.350 0.000 0.000 0.511 27 E C 1.921 178.557 176.600 0.059 0.000 1.366 27 E CA 0.304 56.734 56.400 0.051 0.000 3.281 27 E CB 0.279 30.009 29.700 0.049 0.000 1.717 27 E HN 0.527 nan 8.360 nan 0.000 0.617 28 K N -0.226 120.210 120.400 0.061 0.000 2.696 28 K HA 0.127 4.447 4.320 0.000 0.000 0.169 28 K C 1.032 177.697 176.600 0.109 0.000 1.126 28 K CA 0.579 56.906 56.287 0.065 0.000 1.251 28 K CB 0.032 32.564 32.500 0.053 0.000 1.753 28 K HN 0.232 nan 8.250 nan 0.000 0.480 29 R N -0.598 119.970 120.500 0.113 0.000 2.366 29 R HA 0.213 4.553 4.340 0.000 0.000 0.223 29 R C -0.102 176.255 176.300 0.094 0.000 0.861 29 R CA -0.176 56.020 56.100 0.161 0.000 1.226 29 R CB -1.080 29.306 30.300 0.142 0.000 1.693 29 R HN 0.249 nan 8.270 nan 0.000 0.451 30 L N 2.415 123.677 121.223 0.064 0.000 2.559 30 L HA 0.284 4.624 4.340 0.000 0.000 0.274 30 L C -0.755 176.130 176.870 0.025 0.000 1.205 30 L CA 0.256 55.118 54.840 0.037 0.000 0.907 30 L CB 0.429 42.503 42.059 0.026 0.000 1.153 30 L HN 0.402 nan 8.230 nan 0.000 0.490 31 I N 4.683 125.259 120.570 0.010 0.000 2.612 31 I HA 0.160 4.330 4.170 0.000 0.000 0.273 31 I C -1.181 174.930 176.117 -0.010 0.000 1.266 31 I CA -0.462 60.846 61.300 0.013 0.000 1.125 31 I CB 0.944 38.954 38.000 0.016 0.000 1.382 31 I HN 0.461 nan 8.210 nan 0.000 0.463 32 K N 5.094 125.463 120.400 -0.051 0.000 2.292 32 K HA 0.389 4.709 4.320 0.000 0.000 0.290 32 K C 0.193 176.774 176.600 -0.031 0.000 1.083 32 K CA -0.182 55.992 56.287 -0.189 0.000 0.918 32 K CB 0.817 33.017 32.500 -0.500 0.000 1.089 32 K HN 0.607 nan 8.250 nan 0.000 0.473 33 T N 1.083 115.624 114.554 -0.022 0.000 2.923 33 T HA 0.332 4.682 4.350 0.000 0.000 0.281 33 T C -0.343 174.397 174.700 0.066 0.000 0.995 33 T CA -0.610 61.605 62.100 0.192 0.000 0.985 33 T CB 0.591 69.565 68.868 0.176 0.000 1.114 33 T HN 0.678 nan 8.240 nan 0.000 0.548 34 W N 1.733 123.156 121.300 0.205 0.000 2.190 34 W HA 0.253 4.913 4.660 -0.000 0.000 0.337 34 W C 0.317 176.937 176.519 0.168 0.000 0.911 34 W CA -0.466 56.983 57.345 0.173 0.000 1.925 34 W CB 0.268 29.779 29.460 0.085 0.000 1.134 34 W HN 0.743 nan 8.180 nan 0.000 0.536 35 S N -0.011 115.876 115.700 0.312 0.000 2.150 35 S HA 0.237 4.707 4.470 0.000 0.000 0.171 35 S C 0.757 175.441 174.600 0.141 0.000 1.620 35 S CA -0.740 57.594 58.200 0.224 0.000 1.190 35 S CB 0.122 63.441 63.200 0.198 0.000 1.102 35 S HN 0.365 nan 8.310 nan 0.000 0.464 36 R N 1.066 121.644 120.500 0.131 0.000 2.323 36 R HA 0.086 4.426 4.340 0.000 0.000 0.198 36 R C 1.196 177.559 176.300 0.106 0.000 0.988 36 R CA 0.135 56.292 56.100 0.094 0.000 1.041 36 R CB -0.467 29.876 30.300 0.072 0.000 0.926 36 R HN 0.532 nan 8.270 nan 0.000 0.476 37 R N 0.729 121.310 120.500 0.134 0.000 2.276 37 R HA 0.093 4.433 4.340 0.000 0.000 0.196 37 R C 0.773 177.225 176.300 0.253 0.000 0.961 37 R CA 0.493 56.700 56.100 0.178 0.000 1.024 37 R CB -0.157 30.241 30.300 0.164 0.000 0.940 37 R HN 0.222 nan 8.270 nan 0.000 0.480 38 S N -0.524 115.253 115.700 0.129 0.000 2.661 38 S HA 0.382 4.852 4.470 0.000 0.000 0.265 38 S C -0.023 174.475 174.600 -0.170 0.000 1.225 38 S CA -0.611 57.584 58.200 -0.009 0.000 0.986 38 S CB 1.148 64.320 63.200 -0.047 0.000 1.008 38 S HN 0.134 nan 8.310 nan 0.000 0.565 39 T N 1.288 115.590 114.554 -0.419 0.000 2.823 39 T HA 0.460 4.810 4.350 0.000 0.000 0.279 39 T C 0.173 174.756 174.700 -0.195 0.000 0.998 39 T CA -0.548 61.322 62.100 -0.383 0.000 0.994 39 T CB 0.471 68.935 68.868 -0.674 0.000 0.960 39 T HN 0.555 nan 8.240 nan 0.000 0.448 40 I N 2.701 123.223 120.570 -0.081 0.000 2.752 40 I HA 0.026 4.196 4.170 0.000 0.000 0.289 40 I C 0.340 176.416 176.117 -0.070 0.000 1.197 40 I CA -0.190 61.086 61.300 -0.040 0.000 1.432 40 I CB 0.209 38.230 38.000 0.035 0.000 1.359 40 I HN 0.232 nan 8.210 nan 0.000 0.571 41 V N 8.506 128.378 119.914 -0.071 0.000 2.546 41 V HA 0.088 4.208 4.120 0.000 0.000 0.284 41 V C -1.209 174.859 176.094 -0.043 0.000 1.050 41 V CA -1.102 61.156 62.300 -0.070 0.000 0.981 41 V CB 0.982 32.758 31.823 -0.079 0.000 0.990 41 V HN 0.651 nan 8.190 nan 0.000 0.474 42 P HA -0.234 nan 4.420 nan 0.000 0.212 42 P C 1.157 178.451 177.300 -0.011 0.000 1.174 42 P CA 1.243 64.330 63.100 -0.022 0.000 0.934 42 P CB 0.207 31.895 31.700 -0.021 0.000 0.791 43 E N -1.352 118.844 120.200 -0.007 0.000 2.335 43 E HA -0.014 4.336 4.350 0.000 0.000 0.191 43 E C 0.522 177.150 176.600 0.047 0.000 1.150 43 E CA -0.051 56.356 56.400 0.012 0.000 1.001 43 E CB -0.519 29.187 29.700 0.011 0.000 1.127 43 E HN 0.027 nan 8.360 nan 0.000 0.462 44 M N 0.392 120.016 119.600 0.040 0.000 2.453 44 M HA 0.057 4.537 4.480 0.000 0.000 0.239 44 M C -0.180 176.222 176.300 0.169 0.000 1.151 44 M CA -0.171 55.202 55.300 0.122 0.000 0.989 44 M CB 0.525 33.118 32.600 -0.013 0.000 1.548 44 M HN -0.061 nan 8.290 nan 0.000 0.479 45 V N -1.175 118.756 119.914 0.028 0.000 2.585 45 V HA 0.650 4.770 4.120 0.000 0.000 0.296 45 V C 1.196 177.162 176.094 -0.214 0.000 1.035 45 V CA 0.260 62.506 62.300 -0.089 0.000 1.084 45 V CB -0.153 31.635 31.823 -0.058 0.000 0.953 45 V HN 0.739 nan 8.190 nan 0.000 0.483 46 G N 2.327 110.890 108.800 -0.396 0.000 2.179 46 G HA2 -0.163 3.797 3.960 0.000 0.000 0.220 46 G HA3 -0.163 3.797 3.960 0.000 0.000 0.220 46 G C 0.061 174.561 174.900 -0.667 0.000 0.990 46 G CA 0.194 45.026 45.100 -0.446 0.000 0.646 46 G HN 1.036 nan 8.290 nan 0.000 0.517 47 H N 0.144 118.925 119.070 -0.481 0.000 2.544 47 H HA 0.652 5.207 4.556 -0.000 0.000 0.342 47 H C -0.488 174.614 175.328 -0.377 0.000 1.185 47 H CA 0.442 56.309 56.048 -0.302 0.000 1.264 47 H CB 1.725 31.383 29.762 -0.174 0.000 1.607 47 H HN 0.083 nan 8.280 nan 0.000 0.550 48 T N 3.138 117.698 114.554 0.009 0.000 2.934 48 T HA 0.292 4.642 4.350 0.000 0.000 0.328 48 T C 0.185 174.910 174.700 0.042 0.000 1.068 48 T CA -0.592 61.534 62.100 0.043 0.000 1.018 48 T CB -0.229 68.736 68.868 0.162 0.000 1.009 48 T HN 0.231 nan 8.240 nan 0.000 0.471 49 I N 2.526 123.107 120.570 0.018 0.000 2.352 49 I HA 0.436 4.606 4.170 0.000 0.000 0.290 49 I C 0.930 177.062 176.117 0.026 0.000 1.036 49 I CA -0.512 60.798 61.300 0.016 0.000 1.336 49 I CB 0.893 38.898 38.000 0.008 0.000 1.407 49 I HN 0.642 nan 8.210 nan 0.000 0.497 50 A N 7.086 129.914 122.820 0.013 0.000 3.063 50 A HA 0.411 4.731 4.320 0.000 0.000 0.263 50 A C 0.225 177.839 177.584 0.051 0.000 1.736 50 A CA -0.445 51.608 52.037 0.026 0.000 1.408 50 A CB -0.917 18.066 19.000 -0.029 0.000 1.108 50 A HN 0.510 nan 8.150 nan 0.000 0.621 51 V N 2.010 121.945 119.914 0.035 0.000 2.585 51 V HA -0.044 4.076 4.120 0.000 0.000 0.296 51 V C 0.501 176.576 176.094 -0.033 0.000 1.035 51 V CA 0.079 62.384 62.300 0.008 0.000 1.084 51 V CB -0.411 31.422 31.823 0.017 0.000 0.953 51 V HN 0.671 nan 8.190 nan 0.000 0.483 52 Y N 5.289 125.401 120.300 -0.312 0.000 2.296 52 Y HA 0.250 4.800 4.550 0.000 0.000 0.343 52 Y C 1.274 177.021 175.900 -0.255 0.000 1.292 52 Y CA -0.079 57.723 58.100 -0.497 0.000 1.490 52 Y CB 0.788 38.698 38.460 -0.916 0.000 1.359 52 Y HN 0.830 nan 8.280 nan 0.000 0.599 53 N N 1.240 119.529 118.700 -0.686 0.000 2.600 53 N HA 0.234 4.974 4.740 0.000 0.000 0.246 53 N C 0.430 175.694 175.510 -0.409 0.000 1.454 53 N CA 0.222 53.060 53.050 -0.353 0.000 1.120 53 N CB 0.435 38.778 38.487 -0.240 0.000 1.478 53 N HN 0.948 nan 8.380 nan 0.000 0.541 54 G N 1.679 110.207 108.800 -0.453 0.000 2.900 54 G HA2 -0.475 3.485 3.960 0.000 0.000 0.223 54 G HA3 -0.475 3.485 3.960 0.000 0.000 0.223 54 G C 0.786 175.472 174.900 -0.357 0.000 1.293 54 G CA 1.111 46.109 45.100 -0.169 0.000 0.792 54 G HN 0.495 nan 8.290 nan 0.000 0.527 55 K N 1.023 121.104 120.400 -0.532 0.000 2.103 55 K HA 0.343 4.663 4.320 0.000 0.000 0.215 55 K C 1.771 178.066 176.600 -0.508 0.000 1.027 55 K CA 1.737 57.810 56.287 -0.358 0.000 0.953 55 K CB -0.343 32.019 32.500 -0.230 0.000 0.904 55 K HN 0.792 nan 8.250 nan 0.000 0.454 56 Q N -1.571 117.889 119.800 -0.566 0.000 3.323 56 Q HA 0.332 4.672 4.340 0.000 0.000 0.329 56 Q C -0.750 174.896 176.000 -0.591 0.000 0.939 56 Q CA -0.918 54.628 55.803 -0.428 0.000 0.828 56 Q CB 0.824 29.491 28.738 -0.117 0.000 1.564 56 Q HN 0.212 nan 8.270 nan 0.000 0.463 57 H N 1.053 120.076 119.070 -0.078 0.000 2.541 57 H HA 0.335 4.891 4.556 0.000 0.000 0.316 57 H C -0.476 174.811 175.328 -0.068 0.000 1.043 57 H CA -0.530 55.470 56.048 -0.081 0.000 1.232 57 H CB 1.619 31.353 29.762 -0.047 0.000 1.406 57 H HN 0.468 nan 8.280 nan 0.000 0.469 58 V N 2.569 122.488 119.914 0.009 0.000 2.439 58 V HA 0.171 4.291 4.120 0.000 0.000 0.271 58 V C -2.077 174.042 176.094 0.043 0.000 1.040 58 V CA -1.915 60.392 62.300 0.012 0.000 1.002 58 V CB 0.866 32.684 31.823 -0.009 0.000 1.000 58 V HN 0.546 nan 8.190 nan 0.000 0.477 59 P HA 0.099 nan 4.420 nan 0.000 0.231 59 P C -0.079 177.263 177.300 0.071 0.000 1.756 59 P CA 0.283 63.417 63.100 0.058 0.000 0.990 59 P CB 0.582 32.312 31.700 0.050 0.000 1.973 60 V N 3.478 123.434 119.914 0.070 0.000 2.432 60 V HA 0.130 4.250 4.120 0.000 0.000 0.271 60 V C 0.327 176.479 176.094 0.096 0.000 1.046 60 V CA -0.462 61.885 62.300 0.079 0.000 0.945 60 V CB 0.083 31.953 31.823 0.079 0.000 0.992 60 V HN 0.160 nan 8.190 nan 0.000 0.471 61 Y N 6.552 126.830 120.300 -0.036 0.000 2.697 61 Y HA 0.551 5.101 4.550 -0.000 0.000 0.471 61 Y C 0.250 176.108 175.900 -0.069 0.000 1.418 61 Y CA 0.198 58.272 58.100 -0.044 0.000 2.076 61 Y CB 0.620 39.046 38.460 -0.058 0.000 1.805 61 Y HN 0.646 nan 8.280 nan 0.000 0.660 62 I N -0.247 120.066 120.570 -0.428 0.000 2.771 62 I HA 0.316 4.486 4.170 0.000 0.000 0.291 62 I C -0.939 175.036 176.117 -0.235 0.000 1.527 62 I CA 0.084 61.186 61.300 -0.330 0.000 1.024 62 I CB 1.727 39.538 38.000 -0.315 0.000 1.388 62 I HN 0.634 nan 8.210 nan 0.000 0.447 63 T N 2.885 117.363 114.554 -0.127 0.000 2.696 63 T HA 0.376 4.726 4.350 0.000 0.000 0.291 63 T C 0.643 175.313 174.700 -0.050 0.000 1.095 63 T CA 0.309 62.380 62.100 -0.049 0.000 1.026 63 T CB 1.225 70.091 68.868 -0.003 0.000 1.390 63 T HN 0.730 nan 8.240 nan 0.000 0.513 64 E N 0.911 121.098 120.200 -0.021 0.000 2.110 64 E HA -0.175 4.175 4.350 0.000 0.000 0.193 64 E C 1.263 177.865 176.600 0.003 0.000 0.988 64 E CA 1.701 58.095 56.400 -0.009 0.000 0.804 64 E CB -0.291 29.409 29.700 -0.001 0.000 0.745 64 E HN 0.468 nan 8.360 nan 0.000 0.458 65 N N 1.188 119.887 118.700 -0.002 0.000 2.188 65 N HA -0.065 4.675 4.740 0.000 0.000 0.184 65 N C 0.788 176.342 175.510 0.073 0.000 1.018 65 N CA 1.601 54.669 53.050 0.029 0.000 0.858 65 N CB -0.215 38.279 38.487 0.012 0.000 0.989 65 N HN 0.445 nan 8.380 nan 0.000 0.426 66 M N -0.406 119.185 119.600 -0.016 0.000 2.664 66 M HA 0.363 4.843 4.480 0.000 0.000 0.332 66 M C -0.553 175.805 176.300 0.098 0.000 1.354 66 M CA -0.097 55.214 55.300 0.017 0.000 1.399 66 M CB 0.867 33.155 32.600 -0.519 0.000 1.224 66 M HN -0.221 nan 8.290 nan 0.000 0.479 67 V N 2.025 122.047 119.914 0.181 0.000 3.629 67 V HA 0.186 4.306 4.120 0.000 0.000 0.194 67 V C 2.081 178.212 176.094 0.062 0.000 1.343 67 V CA 1.092 63.444 62.300 0.086 0.000 1.292 67 V CB -0.197 31.643 31.823 0.028 0.000 1.287 67 V HN 0.844 nan 8.190 nan 0.000 0.554 68 G N 0.607 109.410 108.800 0.005 0.000 2.527 68 G HA2 -0.118 3.842 3.960 0.000 0.000 0.219 68 G HA3 -0.118 3.842 3.960 0.000 0.000 0.219 68 G C 0.644 175.443 174.900 -0.168 0.000 1.117 68 G CA 0.609 45.638 45.100 -0.117 0.000 0.759 68 G HN 0.533 nan 8.290 nan 0.000 0.556 69 H N -0.017 119.105 119.070 0.087 0.000 2.509 69 H HA 0.312 4.868 4.556 0.000 0.000 0.359 69 H C 0.226 175.581 175.328 0.044 0.000 1.253 69 H CA -0.358 55.731 56.048 0.068 0.000 1.373 69 H CB 0.948 30.762 29.762 0.085 0.000 1.555 69 H HN -0.011 nan 8.280 nan 0.000 0.586 70 K N 1.006 121.492 120.400 0.144 0.000 2.117 70 K HA 0.157 4.477 4.320 0.000 0.000 0.240 70 K C 1.543 178.205 176.600 0.103 0.000 1.031 70 K CA -0.569 55.768 56.287 0.084 0.000 0.909 70 K CB 0.677 33.236 32.500 0.099 0.000 1.097 70 K HN 0.455 nan 8.250 nan 0.000 0.492 71 L N 0.708 121.981 121.223 0.082 0.000 2.478 71 L HA -0.015 4.325 4.340 0.000 0.000 0.223 71 L C 1.849 178.768 176.870 0.081 0.000 1.140 71 L CA 0.997 55.899 54.840 0.102 0.000 0.842 71 L CB -0.299 41.800 42.059 0.066 0.000 0.953 71 L HN 0.824 nan 8.230 nan 0.000 0.452 72 G N -1.151 107.674 108.800 0.040 0.000 2.662 72 G HA2 -0.100 3.860 3.960 0.000 0.000 0.212 72 G HA3 -0.100 3.860 3.960 0.000 0.000 0.212 72 G C 1.365 176.220 174.900 -0.075 0.000 1.141 72 G CA -0.156 44.946 45.100 0.004 0.000 0.797 72 G HN 0.163 nan 8.290 nan 0.000 0.531 73 E N 0.505 120.604 120.200 -0.169 0.000 2.085 73 E HA -0.100 4.250 4.350 0.000 0.000 0.194 73 E C 0.349 176.588 176.600 -0.603 0.000 0.994 73 E CA 0.783 56.905 56.400 -0.463 0.000 0.801 73 E CB -0.207 29.049 29.700 -0.740 0.000 0.743 73 E HN 0.528 nan 8.360 nan 0.000 0.453 74 F N -0.164 119.770 119.950 -0.026 0.000 2.848 74 F HA 0.459 4.986 4.527 0.000 0.000 0.321 74 F C 0.017 175.802 175.800 -0.024 0.000 1.281 74 F CA -0.440 57.540 58.000 -0.033 0.000 1.209 74 F CB 0.806 39.788 39.000 -0.030 0.000 1.152 74 F HN -0.204 nan 8.300 nan 0.000 0.521 75 A N 1.457 124.309 122.820 0.054 0.000 2.686 75 A HA 0.501 4.821 4.320 0.000 0.000 0.299 75 A C -2.760 174.810 177.584 -0.025 0.000 1.151 75 A CA -1.174 50.876 52.037 0.021 0.000 0.851 75 A CB 0.562 19.574 19.000 0.020 0.000 1.448 75 A HN 0.029 nan 8.150 nan 0.000 0.404 76 P HA 0.134 nan 4.420 nan 0.000 0.269 76 P C 0.738 178.001 177.300 -0.062 0.000 1.211 76 P CA 0.915 63.988 63.100 -0.046 0.000 0.781 76 P CB 0.814 32.490 31.700 -0.039 0.000 0.877 77 T N -2.110 112.411 114.554 -0.056 0.000 3.048 77 T HA 0.188 4.538 4.350 0.000 0.000 0.254 77 T C 0.722 175.394 174.700 -0.046 0.000 0.942 77 T CA -0.229 61.835 62.100 -0.060 0.000 0.931 77 T CB 0.273 69.115 68.868 -0.043 0.000 1.220 77 T HN 0.245 nan 8.240 nan 0.000 0.503 78 R N 1.926 122.407 120.500 -0.032 0.000 2.474 78 R HA 0.614 4.954 4.340 0.000 0.000 0.295 78 R C -0.614 175.686 176.300 -0.001 0.000 0.980 78 R CA -0.501 55.591 56.100 -0.014 0.000 0.934 78 R CB 1.257 31.553 30.300 -0.007 0.000 1.101 78 R HN 0.166 nan 8.270 nan 0.000 0.469 79 T N 2.575 117.143 114.554 0.023 0.000 2.930 79 T HA -0.034 4.316 4.350 0.000 0.000 0.306 79 T C -0.257 174.526 174.700 0.139 0.000 1.045 79 T CA 0.283 62.418 62.100 0.058 0.000 1.134 79 T CB 0.019 68.918 68.868 0.052 0.000 0.961 79 T HN 0.649 nan 8.240 nan 0.000 0.545 80 Y N 2.021 122.310 120.300 -0.018 0.000 3.018 80 Y HA -0.241 4.309 4.550 0.000 0.000 0.181 80 Y C -0.195 175.697 175.900 -0.014 0.000 1.542 80 Y CA 0.264 58.355 58.100 -0.014 0.000 0.975 80 Y CB -0.893 37.561 38.460 -0.011 0.000 1.379 80 Y HN 0.544 nan 8.280 nan 0.000 0.423 81 R N 0.000 120.392 120.500 -0.181 0.000 2.786 81 R HA 0.000 4.340 4.340 0.000 0.000 0.208 81 R CA 0.000 55.979 56.100 -0.202 0.000 0.921 81 R CB 0.000 30.242 30.300 -0.097 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535