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 1jbm_1_D DATA FIRST_RESID 11 DATA SEQUENCE VQRPLDALGN SLNSPVIIKL KGDREFRGVL KSFDLHMNLV LNDAEELEDG DATA SEQUENCE EVTRRLGTVL IRGDNIVYIS R 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 11 V HA 0.000 nan 4.120 nan 0.000 0.000 11 V C 0.000 176.097 176.094 0.005 0.000 0.000 11 V CA 0.000 62.302 62.300 0.003 0.000 0.000 11 V CB 0.000 31.826 31.823 0.004 0.000 0.000 12 Q N 3.295 123.098 119.800 0.006 0.000 2.369 12 Q HA 0.405 4.745 4.340 0.000 0.000 0.247 12 Q C -0.116 175.889 176.000 0.007 0.000 1.083 12 Q CA -0.421 55.388 55.803 0.009 0.000 0.905 12 Q CB 0.892 29.637 28.738 0.012 0.000 1.305 12 Q HN 0.415 nan 8.270 nan 0.000 0.465 13 R N 2.713 123.219 120.500 0.009 0.000 2.811 13 R HA -0.039 4.301 4.340 0.000 0.000 0.265 13 R C -1.607 174.697 176.300 0.007 0.000 1.026 13 R CA -1.299 54.805 56.100 0.007 0.000 1.142 13 R CB -0.474 29.832 30.300 0.010 0.000 1.027 13 R HN 0.431 nan 8.270 nan 0.000 0.465 14 P HA -0.196 nan 4.420 nan 0.000 0.216 14 P C 1.252 178.539 177.300 -0.021 0.000 1.167 14 P CA 1.269 64.359 63.100 -0.017 0.000 0.914 14 P CB 0.086 31.775 31.700 -0.018 0.000 0.793 15 L N -0.646 120.582 121.223 0.008 0.000 2.083 15 L HA -0.172 4.168 4.340 0.000 0.000 0.209 15 L C 1.953 178.902 176.870 0.131 0.000 1.083 15 L CA 1.867 56.743 54.840 0.061 0.000 0.752 15 L CB -1.385 40.742 42.059 0.113 0.000 0.899 15 L HN -0.006 nan 8.230 nan 0.000 0.433 16 D N -0.475 119.979 120.400 0.088 0.000 2.117 16 D HA -0.120 4.521 4.640 0.000 0.000 0.198 16 D C 2.230 178.578 176.300 0.081 0.000 0.982 16 D CA 1.445 55.504 54.000 0.099 0.000 0.828 16 D CB -0.045 40.789 40.800 0.056 0.000 0.967 16 D HN 0.331 nan 8.370 nan 0.000 0.464 17 A N 1.139 123.978 122.820 0.032 0.000 1.972 17 A HA -0.153 4.167 4.320 0.000 0.000 0.219 17 A C 2.154 179.731 177.584 -0.011 0.000 1.169 17 A CA 0.830 52.873 52.037 0.010 0.000 0.635 17 A CB -0.640 18.355 19.000 -0.009 0.000 0.810 17 A HN 0.201 nan 8.150 nan 0.000 0.446 18 L N 0.329 121.508 121.223 -0.074 0.000 2.131 18 L HA -0.053 4.288 4.340 0.000 0.000 0.210 18 L C 2.329 179.156 176.870 -0.071 0.000 1.092 18 L CA 1.967 56.666 54.840 -0.235 0.000 0.759 18 L CB -1.060 40.608 42.059 -0.651 0.000 0.903 18 L HN 0.316 nan 8.230 nan 0.000 0.435 19 G N -0.618 108.309 108.800 0.213 0.000 2.499 19 G HA2 -0.307 3.653 3.960 0.000 0.000 0.221 19 G HA3 -0.307 3.653 3.960 0.000 0.000 0.221 19 G C 1.304 176.306 174.900 0.170 0.000 1.109 19 G CA 0.834 46.143 45.100 0.349 0.000 0.749 19 G HN 0.517 nan 8.290 nan 0.000 0.568 20 N N 0.494 119.246 118.700 0.087 0.000 2.521 20 N HA 0.020 4.761 4.740 0.000 0.000 0.188 20 N C 1.522 177.058 175.510 0.044 0.000 1.146 20 N CA 0.416 53.499 53.050 0.055 0.000 0.893 20 N CB 0.408 38.914 38.487 0.031 0.000 0.975 20 N HN 0.173 nan 8.380 nan 0.000 0.451 21 S N 0.105 115.833 115.700 0.045 0.000 2.540 21 S HA 0.259 4.729 4.470 0.000 0.000 0.218 21 S C 0.744 175.382 174.600 0.064 0.000 0.977 21 S CA -0.408 57.811 58.200 0.032 0.000 0.918 21 S CB 0.654 63.850 63.200 -0.008 0.000 0.806 21 S HN 0.217 nan 8.310 nan 0.000 0.496 22 L N 2.808 124.097 121.223 0.110 0.000 2.578 22 L HA -0.004 4.336 4.340 0.000 0.000 0.279 22 L C 0.506 177.420 176.870 0.074 0.000 1.227 22 L CA 0.441 55.355 54.840 0.123 0.000 0.900 22 L CB -0.253 41.888 42.059 0.136 0.000 1.144 22 L HN 0.428 nan 8.230 nan 0.000 0.496 23 N N 0.405 119.145 118.700 0.066 0.000 2.741 23 N HA -0.185 4.556 4.740 0.000 0.000 0.251 23 N C -0.683 174.850 175.510 0.039 0.000 1.112 23 N CA 0.599 53.677 53.050 0.046 0.000 0.750 23 N CB -0.581 37.928 38.487 0.036 0.000 1.119 23 N HN 0.552 nan 8.380 nan 0.000 0.561 24 S N -0.236 115.489 115.700 0.041 0.000 2.600 24 S HA 0.583 5.054 4.470 0.000 0.000 0.300 24 S C -2.503 172.117 174.600 0.033 0.000 1.087 24 S CA -1.072 57.147 58.200 0.033 0.000 0.965 24 S CB 2.326 65.543 63.200 0.029 0.000 1.089 24 S HN -0.032 nan 8.310 nan 0.000 0.496 25 P HA 0.306 nan 4.420 nan 0.000 0.276 25 P C -0.806 176.514 177.300 0.033 0.000 1.230 25 P CA -0.227 62.892 63.100 0.032 0.000 0.776 25 P CB 0.642 32.359 31.700 0.028 0.000 0.888 26 V N 1.152 121.090 119.914 0.039 0.000 3.158 26 V HA 0.637 4.757 4.120 0.000 0.000 0.311 26 V C -0.392 175.737 176.094 0.058 0.000 1.181 26 V CA -1.246 61.079 62.300 0.042 0.000 1.054 26 V CB 2.186 34.026 31.823 0.028 0.000 1.085 26 V HN 0.310 nan 8.190 nan 0.000 0.446 27 I N 2.237 122.852 120.570 0.075 0.000 2.436 27 I HA 0.483 4.653 4.170 0.000 0.000 0.289 27 I C -1.179 174.986 176.117 0.080 0.000 1.010 27 I CA -0.591 60.763 61.300 0.090 0.000 1.098 27 I CB 1.932 40.006 38.000 0.124 0.000 1.266 27 I HN 0.433 nan 8.210 nan 0.000 0.434 28 I N 6.115 126.722 120.570 0.061 0.000 2.354 28 I HA 0.310 4.481 4.170 0.000 0.000 0.286 28 I C -0.064 176.012 176.117 -0.068 0.000 1.007 28 I CA -0.911 60.392 61.300 0.005 0.000 1.167 28 I CB 1.075 39.095 38.000 0.034 0.000 1.320 28 I HN 0.434 nan 8.210 nan 0.000 0.458 29 K N 7.587 127.773 120.400 -0.357 0.000 2.183 29 K HA 0.681 5.001 4.320 0.000 0.000 0.274 29 K C -1.175 175.270 176.600 -0.259 0.000 1.009 29 K CA -0.191 55.825 56.287 -0.453 0.000 0.888 29 K CB 0.957 32.749 32.500 -1.181 0.000 1.078 29 K HN 0.553 nan 8.250 nan 0.000 0.459 30 L N 2.982 124.150 121.223 -0.092 0.000 2.313 30 L HA 0.505 4.845 4.340 0.000 0.000 0.268 30 L C 0.270 177.122 176.870 -0.030 0.000 1.010 30 L CA -1.391 53.428 54.840 -0.035 0.000 0.814 30 L CB 1.436 43.527 42.059 0.053 0.000 1.304 30 L HN 0.555 nan 8.230 nan 0.000 0.441 31 K N 0.617 121.008 120.400 -0.014 0.000 2.436 31 K HA 0.216 4.536 4.320 0.000 0.000 0.275 31 K C 0.782 177.386 176.600 0.006 0.000 0.999 31 K CA 0.843 57.128 56.287 -0.004 0.000 0.980 31 K CB 0.301 32.802 32.500 0.001 0.000 0.919 31 K HN 0.914 nan 8.250 nan 0.000 0.484 32 G N 2.446 111.249 108.800 0.006 0.000 2.132 32 G HA2 -0.264 3.696 3.960 0.000 0.000 0.234 32 G HA3 -0.264 3.696 3.960 0.000 0.000 0.234 32 G C 0.082 174.984 174.900 0.003 0.000 0.989 32 G CA 0.115 45.220 45.100 0.008 0.000 0.676 32 G HN 0.947 nan 8.290 nan 0.000 0.522 33 D N -1.505 118.893 120.400 -0.005 0.000 3.077 33 D HA -0.188 4.452 4.640 0.000 0.000 0.217 33 D C 0.931 177.216 176.300 -0.025 0.000 1.162 33 D CA 1.800 55.791 54.000 -0.015 0.000 0.943 33 D CB -0.327 40.469 40.800 -0.008 0.000 1.122 33 D HN 0.865 nan 8.370 nan 0.000 0.413 34 R N 0.873 121.371 120.500 -0.004 0.000 2.615 34 R HA 0.342 4.682 4.340 0.000 0.000 0.270 34 R C 0.128 176.417 176.300 -0.019 0.000 1.081 34 R CA 0.036 56.123 56.100 -0.021 0.000 1.154 34 R CB 0.974 31.314 30.300 0.066 0.000 1.063 34 R HN 0.119 nan 8.270 nan 0.000 0.519 35 E N 2.204 122.317 120.200 -0.145 0.000 2.340 35 E HA 0.334 4.685 4.350 0.000 0.000 0.273 35 E C -1.708 174.733 176.600 -0.266 0.000 0.891 35 E CA -0.648 55.704 56.400 -0.080 0.000 0.757 35 E CB 1.064 30.712 29.700 -0.087 0.000 1.231 35 E HN 0.307 nan 8.360 nan 0.000 0.439 36 F N 1.418 121.339 119.950 -0.049 0.000 2.563 36 F HA 0.588 5.115 4.527 0.000 0.000 0.316 36 F C 0.047 175.837 175.800 -0.018 0.000 1.076 36 F CA -0.761 57.222 58.000 -0.028 0.000 0.921 36 F CB 1.986 40.971 39.000 -0.025 0.000 1.209 36 F HN 0.277 nan 8.300 nan 0.000 0.462 37 R N 0.854 121.433 120.500 0.132 0.000 2.686 37 R HA 0.869 5.210 4.340 0.000 0.000 0.286 37 R C -0.431 175.922 176.300 0.088 0.000 0.969 37 R CA -1.164 54.987 56.100 0.085 0.000 0.898 37 R CB 2.414 32.738 30.300 0.041 0.000 1.183 37 R HN 0.934 nan 8.270 nan 0.000 0.456 38 G N 0.346 109.189 108.800 0.071 0.000 2.321 38 G HA2 0.244 4.204 3.960 0.000 0.000 0.296 38 G HA3 0.244 4.204 3.960 0.000 0.000 0.296 38 G C -1.810 173.120 174.900 0.051 0.000 1.287 38 G CA -0.703 44.434 45.100 0.062 0.000 0.846 38 G HN 0.290 nan 8.290 nan 0.000 0.508 39 V N 0.907 120.849 119.914 0.046 0.000 2.370 39 V HA 0.465 4.585 4.120 0.000 0.000 0.279 39 V C 0.251 176.375 176.094 0.049 0.000 1.029 39 V CA -0.606 61.720 62.300 0.043 0.000 0.870 39 V CB 1.215 33.061 31.823 0.037 0.000 0.984 39 V HN 0.733 nan 8.190 nan 0.000 0.451 40 L N 7.060 128.315 121.223 0.054 0.000 2.500 40 L HA 0.255 4.595 4.340 0.000 0.000 0.272 40 L C 1.104 178.028 176.870 0.089 0.000 1.149 40 L CA 0.841 55.725 54.840 0.074 0.000 0.897 40 L CB 0.202 42.305 42.059 0.072 0.000 1.178 40 L HN 0.512 nan 8.230 nan 0.000 0.473 41 K N 2.311 122.764 120.400 0.088 0.000 2.365 41 K HA 0.302 4.622 4.320 0.000 0.000 0.195 41 K C 0.138 176.783 176.600 0.076 0.000 1.079 41 K CA 0.774 57.103 56.287 0.070 0.000 0.979 41 K CB 0.273 32.799 32.500 0.044 0.000 0.929 41 K HN 0.753 nan 8.250 nan 0.000 0.523 42 S N -0.305 115.465 115.700 0.116 0.000 2.595 42 S HA 0.688 5.158 4.470 0.000 0.000 0.270 42 S C -1.118 173.605 174.600 0.205 0.000 1.145 42 S CA -1.122 57.121 58.200 0.072 0.000 0.825 42 S CB 1.068 64.257 63.200 -0.018 0.000 1.107 42 S HN 0.148 nan 8.310 nan 0.000 0.461 43 F N -0.804 119.146 119.950 -0.000 0.000 2.719 43 F HA 0.830 5.357 4.527 0.001 0.000 0.309 43 F C -1.269 174.532 175.800 0.001 0.000 1.138 43 F CA -0.873 57.128 58.000 0.001 0.000 0.943 43 F CB 0.310 39.309 39.000 -0.002 0.000 1.304 43 F HN 0.753 nan 8.300 nan 0.000 0.445 44 D N 0.817 121.311 120.400 0.156 0.000 2.666 44 D HA 0.376 5.016 4.640 0.000 0.000 0.252 44 D C 0.619 176.991 176.300 0.120 0.000 1.143 44 D CA -0.712 53.311 54.000 0.037 0.000 1.096 44 D CB 0.493 41.335 40.800 0.071 0.000 1.260 44 D HN 0.613 nan 8.370 nan 0.000 0.633 45 L N -0.723 120.454 121.223 -0.077 0.000 2.376 45 L HA -0.042 4.298 4.340 0.000 0.000 0.219 45 L C 1.435 178.155 176.870 -0.250 0.000 1.133 45 L CA 0.768 55.506 54.840 -0.170 0.000 0.816 45 L CB -0.542 41.336 42.059 -0.302 0.000 0.933 45 L HN 0.363 nan 8.230 nan 0.000 0.449 46 H N -0.584 118.528 119.070 0.071 0.000 2.539 46 H HA 0.159 4.715 4.556 0.000 0.000 0.269 46 H C 1.239 176.597 175.328 0.050 0.000 0.980 46 H CA 0.125 56.201 56.048 0.046 0.000 1.152 46 H CB 0.417 30.196 29.762 0.029 0.000 1.407 46 H HN 0.264 nan 8.280 nan 0.000 0.564 47 M N -0.024 119.667 119.600 0.152 0.000 2.899 47 M HA -0.207 4.273 4.480 0.000 0.000 0.195 47 M C -0.513 175.856 176.300 0.114 0.000 0.603 47 M CA 0.230 55.602 55.300 0.121 0.000 0.712 47 M CB -1.222 31.399 32.600 0.034 0.000 2.569 47 M HN 0.191 nan 8.290 nan 0.000 0.406 48 N N 2.241 121.027 118.700 0.145 0.000 2.454 48 N HA 0.521 5.261 4.740 0.000 0.000 0.254 48 N C -0.340 175.238 175.510 0.114 0.000 1.228 48 N CA 0.488 53.593 53.050 0.091 0.000 0.900 48 N CB 0.606 39.149 38.487 0.092 0.000 1.089 48 N HN 0.418 nan 8.380 nan 0.000 0.449 49 L N -1.726 119.536 121.223 0.065 0.000 2.540 49 L HA 0.688 5.028 4.340 0.000 0.000 0.256 49 L C -0.975 175.919 176.870 0.040 0.000 1.001 49 L CA -1.084 53.813 54.840 0.094 0.000 0.843 49 L CB 1.252 43.370 42.059 0.098 0.000 1.436 49 L HN 0.075 nan 8.230 nan 0.000 0.410 50 V N 2.163 122.112 119.914 0.057 0.000 2.495 50 V HA 0.598 4.718 4.120 0.000 0.000 0.298 50 V C -0.176 175.940 176.094 0.037 0.000 1.031 50 V CA -0.389 61.929 62.300 0.030 0.000 0.871 50 V CB 1.588 33.428 31.823 0.028 0.000 0.988 50 V HN 0.655 nan 8.190 nan 0.000 0.432 51 L N 4.045 125.283 121.223 0.025 0.000 2.334 51 L HA 0.627 4.967 4.340 0.000 0.000 0.276 51 L C -0.222 176.671 176.870 0.039 0.000 1.014 51 L CA -0.682 54.181 54.840 0.038 0.000 0.815 51 L CB 1.942 44.028 42.059 0.046 0.000 1.268 51 L HN 0.539 nan 8.230 nan 0.000 0.428 52 N N 0.381 119.105 118.700 0.040 0.000 2.477 52 N HA 0.115 4.855 4.740 0.000 0.000 0.284 52 N C -0.339 175.195 175.510 0.040 0.000 1.182 52 N CA -0.424 52.647 53.050 0.035 0.000 0.949 52 N CB 0.996 39.502 38.487 0.030 0.000 1.204 52 N HN 0.627 nan 8.380 nan 0.000 0.526 53 D N -0.640 119.782 120.400 0.036 0.000 2.720 53 D HA -0.221 4.419 4.640 0.000 0.000 0.229 53 D C -0.863 175.465 176.300 0.047 0.000 1.198 53 D CA 0.474 54.496 54.000 0.036 0.000 0.639 53 D CB -0.568 40.249 40.800 0.029 0.000 1.003 53 D HN 0.606 nan 8.370 nan 0.000 0.411 54 A N 1.691 124.549 122.820 0.062 0.000 2.340 54 A HA 0.582 4.902 4.320 0.000 0.000 0.268 54 A C 0.301 177.937 177.584 0.086 0.000 1.100 54 A CA -0.154 51.940 52.037 0.094 0.000 0.803 54 A CB 0.736 19.817 19.000 0.135 0.000 1.043 54 A HN 0.443 nan 8.150 nan 0.000 0.488 55 E N 0.460 120.707 120.200 0.079 0.000 2.272 55 E HA 0.346 4.697 4.350 0.000 0.000 0.269 55 E C -1.212 175.340 176.600 -0.081 0.000 0.877 55 E CA -0.524 55.881 56.400 0.009 0.000 0.755 55 E CB 2.323 32.017 29.700 -0.011 0.000 1.192 55 E HN 0.736 nan 8.360 nan 0.000 0.422 56 E N 3.136 123.211 120.200 -0.209 0.000 2.109 56 E HA 0.297 4.647 4.350 0.000 0.000 0.278 56 E C -1.360 175.019 176.600 -0.368 0.000 0.954 56 E CA -0.654 55.402 56.400 -0.573 0.000 0.779 56 E CB 0.612 29.992 29.700 -0.534 0.000 1.093 56 E HN 0.205 nan 8.360 nan 0.000 0.401 57 L N 3.599 124.599 121.223 -0.372 0.000 2.334 57 L HA 0.518 4.859 4.340 0.000 0.000 0.276 57 L C -0.529 176.224 176.870 -0.195 0.000 1.014 57 L CA -0.671 54.044 54.840 -0.209 0.000 0.815 57 L CB 1.763 43.740 42.059 -0.135 0.000 1.268 57 L HN 0.479 nan 8.230 nan 0.000 0.428 58 E N 0.445 120.569 120.200 -0.127 0.000 2.260 58 E HA 0.381 4.731 4.350 0.000 0.000 0.266 58 E C -0.218 176.346 176.600 -0.059 0.000 0.887 58 E CA -0.098 56.245 56.400 -0.094 0.000 0.777 58 E CB 1.354 31.001 29.700 -0.087 0.000 1.205 58 E HN 0.607 nan 8.360 nan 0.000 0.414 59 D N 2.366 122.740 120.400 -0.044 0.000 3.624 59 D HA -0.304 4.336 4.640 0.000 0.000 0.198 59 D C 0.917 177.203 176.300 -0.023 0.000 1.553 59 D CA 2.910 56.894 54.000 -0.027 0.000 2.254 59 D CB -0.975 39.812 40.800 -0.022 0.000 1.308 59 D HN 0.630 nan 8.370 nan 0.000 0.404 60 G N -1.571 107.211 108.800 -0.030 0.000 2.647 60 G HA2 0.340 4.301 3.960 0.000 0.000 0.212 60 G HA3 0.340 4.301 3.960 0.000 0.000 0.212 60 G C -0.062 174.821 174.900 -0.029 0.000 1.540 60 G CA 0.249 45.334 45.100 -0.024 0.000 0.608 60 G HN 0.318 nan 8.290 nan 0.000 1.094 61 E N -0.109 120.070 120.200 -0.035 0.000 2.334 61 E HA 0.632 4.982 4.350 0.000 0.000 0.256 61 E C -0.360 176.208 176.600 -0.053 0.000 0.958 61 E CA -0.725 55.653 56.400 -0.036 0.000 0.821 61 E CB 2.036 31.719 29.700 -0.028 0.000 1.269 61 E HN 0.016 nan 8.360 nan 0.000 0.413 62 V N 1.428 121.312 119.914 -0.050 0.000 2.585 62 V HA 0.074 4.194 4.120 0.000 0.000 0.296 62 V C 1.173 177.230 176.094 -0.062 0.000 1.035 62 V CA 1.080 63.341 62.300 -0.064 0.000 1.084 62 V CB 0.686 32.482 31.823 -0.045 0.000 0.953 62 V HN 0.972 nan 8.190 nan 0.000 0.483 63 T N 1.943 116.447 114.554 -0.084 0.000 2.985 63 T HA 0.301 4.652 4.350 0.000 0.000 0.254 63 T C 0.524 175.190 174.700 -0.058 0.000 1.021 63 T CA -0.190 61.869 62.100 -0.068 0.000 0.957 63 T CB 0.265 69.084 68.868 -0.082 0.000 1.047 63 T HN 0.536 nan 8.240 nan 0.000 0.511 64 R N 0.351 120.812 120.500 -0.065 0.000 2.563 64 R HA 0.385 4.725 4.340 0.000 0.000 0.262 64 R C -1.669 174.620 176.300 -0.019 0.000 1.128 64 R CA -0.643 55.436 56.100 -0.035 0.000 0.969 64 R CB 1.200 31.484 30.300 -0.027 0.000 1.251 64 R HN -0.020 nan 8.270 nan 0.000 0.442 65 R N 4.178 124.679 120.500 0.001 0.000 2.255 65 R HA 0.256 4.596 4.340 0.000 0.000 0.326 65 R C 0.219 176.538 176.300 0.032 0.000 0.986 65 R CA -0.437 55.672 56.100 0.015 0.000 0.847 65 R CB 1.319 31.625 30.300 0.010 0.000 1.111 65 R HN 0.451 nan 8.270 nan 0.000 0.452 66 L N 1.382 122.636 121.223 0.053 0.000 2.470 66 L HA 0.230 4.571 4.340 0.000 0.000 0.219 66 L C 1.465 178.364 176.870 0.049 0.000 1.071 66 L CA 1.035 55.913 54.840 0.064 0.000 0.850 66 L CB -0.524 41.601 42.059 0.110 0.000 1.040 66 L HN 1.000 nan 8.230 nan 0.000 0.475 67 G N -0.498 108.329 108.800 0.045 0.000 2.525 67 G HA2 -0.285 3.676 3.960 0.000 0.000 0.248 67 G HA3 -0.285 3.676 3.960 0.000 0.000 0.248 67 G C -0.034 174.889 174.900 0.039 0.000 1.238 67 G CA -0.191 44.930 45.100 0.035 0.000 0.926 67 G HN 0.075 nan 8.290 nan 0.000 0.574 68 T N 0.666 115.237 114.554 0.029 0.000 2.799 68 T HA 0.444 4.794 4.350 0.000 0.000 0.296 68 T C 0.195 174.910 174.700 0.024 0.000 0.947 68 T CA 0.666 62.782 62.100 0.026 0.000 1.141 68 T CB 1.244 70.124 68.868 0.019 0.000 0.891 68 T HN 1.562 nan 8.240 nan 0.000 0.533 69 V N 5.668 125.595 119.914 0.022 0.000 2.680 69 V HA 0.706 4.827 4.120 0.000 0.000 0.309 69 V C -1.060 175.017 176.094 -0.029 0.000 1.052 69 V CA -1.186 61.114 62.300 0.001 0.000 0.908 69 V CB 1.848 33.678 31.823 0.012 0.000 1.001 69 V HN 0.722 nan 8.190 nan 0.000 0.431 70 L N 7.872 129.070 121.223 -0.042 0.000 2.265 70 L HA 0.656 4.996 4.340 0.000 0.000 0.289 70 L C -0.681 176.131 176.870 -0.097 0.000 1.033 70 L CA 0.204 55.016 54.840 -0.047 0.000 0.814 70 L CB 0.910 42.953 42.059 -0.028 0.000 1.203 70 L HN 0.609 nan 8.230 nan 0.000 0.423 71 I N 5.256 125.752 120.570 -0.124 0.000 2.354 71 I HA 0.436 4.606 4.170 0.000 0.000 0.292 71 I C 0.328 176.381 176.117 -0.107 0.000 0.989 71 I CA -0.715 60.470 61.300 -0.191 0.000 1.188 71 I CB 1.191 39.014 38.000 -0.294 0.000 1.342 71 I HN 0.524 nan 8.210 nan 0.000 0.457 72 R N 3.614 124.056 120.500 -0.096 0.000 2.442 72 R HA 0.147 4.488 4.340 0.000 0.000 0.291 72 R C 1.279 177.554 176.300 -0.041 0.000 1.069 72 R CA 0.030 56.099 56.100 -0.052 0.000 1.022 72 R CB 0.997 31.267 30.300 -0.050 0.000 0.976 72 R HN 0.933 nan 8.270 nan 0.000 0.443 73 G N 2.002 110.802 108.800 0.001 0.000 2.448 73 G HA2 -0.289 3.671 3.960 0.000 0.000 0.219 73 G HA3 -0.289 3.671 3.960 0.000 0.000 0.219 73 G C 0.977 175.880 174.900 0.006 0.000 1.127 73 G CA 0.582 45.690 45.100 0.014 0.000 0.766 73 G HN 0.653 nan 8.290 nan 0.000 0.552 74 D N 0.707 121.109 120.400 0.005 0.000 2.221 74 D HA -0.083 4.558 4.640 0.000 0.000 0.204 74 D C 1.953 178.249 176.300 -0.008 0.000 0.982 74 D CA 0.795 54.797 54.000 0.003 0.000 0.857 74 D CB -0.064 40.733 40.800 -0.004 0.000 0.934 74 D HN 0.251 nan 8.370 nan 0.000 0.475 75 N N -0.254 118.433 118.700 -0.023 0.000 2.336 75 N HA 0.047 4.787 4.740 0.000 0.000 0.189 75 N C 0.043 175.534 175.510 -0.032 0.000 1.113 75 N CA 0.067 53.102 53.050 -0.026 0.000 0.858 75 N CB 0.822 39.288 38.487 -0.035 0.000 0.970 75 N HN 0.316 nan 8.380 nan 0.000 0.471 76 I N 0.834 121.383 120.570 -0.035 0.000 2.441 76 I HA 0.011 4.181 4.170 0.000 0.000 0.287 76 I C 1.414 177.513 176.117 -0.030 0.000 1.049 76 I CA -0.262 61.010 61.300 -0.046 0.000 1.381 76 I CB 1.640 39.613 38.000 -0.045 0.000 1.409 76 I HN -0.235 nan 8.210 nan 0.000 0.523 77 V N 6.313 126.191 119.914 -0.060 0.000 2.581 77 V HA 0.029 4.149 4.120 0.000 0.000 0.240 77 V C -0.304 175.842 176.094 0.087 0.000 1.054 77 V CA 0.779 63.075 62.300 -0.007 0.000 1.076 77 V CB -0.104 31.698 31.823 -0.035 0.000 0.748 77 V HN 0.786 nan 8.190 nan 0.000 0.474 78 Y N -2.245 118.055 120.300 0.001 0.000 2.656 78 Y HA 0.762 5.312 4.550 0.000 0.000 0.334 78 Y C -1.401 174.492 175.900 -0.012 0.000 1.179 78 Y CA -2.331 55.763 58.100 -0.010 0.000 1.050 78 Y CB 0.963 39.419 38.460 -0.007 0.000 1.308 78 Y HN -0.062 nan 8.280 nan 0.000 0.456 79 I N 2.926 123.672 120.570 0.293 0.000 2.533 79 I HA 0.692 4.862 4.170 0.000 0.000 0.290 79 I C -0.715 175.508 176.117 0.175 0.000 1.056 79 I CA -0.618 60.783 61.300 0.169 0.000 1.057 79 I CB 2.315 40.326 38.000 0.018 0.000 1.240 79 I HN 0.870 nan 8.210 nan 0.000 0.423 80 S N 5.236 121.039 115.700 0.171 0.000 2.651 80 S HA 0.675 5.145 4.470 0.000 0.000 0.279 80 S C -0.492 174.143 174.600 0.059 0.000 1.148 80 S CA -1.145 57.106 58.200 0.085 0.000 0.837 80 S CB 2.150 65.389 63.200 0.066 0.000 1.138 80 S HN 0.523 nan 8.310 nan 0.000 0.478 81 R N 0.000 120.517 120.500 0.029 0.000 0.000 81 R HA 0.000 4.340 4.340 0.000 0.000 0.000 81 R CA 0.000 56.115 56.100 0.024 0.000 0.000 81 R CB 0.000 30.307 30.300 0.011 0.000 0.000 81 R HN 0.000 nan 8.270 nan 0.000 0.000