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 2vn6_1_B DATA FIRST_RESID 2 DATA SEQUENCE VIVYGDYNND GNVDSTDFAG LKKYIMAADH AYVKNLDVNL DNEVNAFDLA DATA SEQUENCE ILKKYLLGMV SKLE 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.050 176.094 -0.074 0.000 1.182 2 V CA 0.000 62.282 62.300 -0.030 0.000 1.235 2 V CB 0.000 31.816 31.823 -0.011 0.000 1.184 3 I N 5.700 126.204 120.570 -0.109 0.000 2.365 3 I HA 0.396 4.566 4.170 0.000 0.000 0.291 3 I C 0.123 176.079 176.117 -0.269 0.000 1.004 3 I CA -0.422 60.715 61.300 -0.271 0.000 1.311 3 I CB 1.491 39.197 38.000 -0.490 0.000 1.401 3 I HN 0.352 nan 8.210 nan 0.000 0.491 4 V N 7.798 127.557 119.914 -0.258 0.000 2.288 4 V HA 0.204 4.324 4.120 0.000 0.000 0.266 4 V C -0.220 175.754 176.094 -0.200 0.000 1.048 4 V CA -0.748 61.462 62.300 -0.149 0.000 0.842 4 V CB -0.349 31.430 31.823 -0.074 0.000 1.064 4 V HN 0.396 nan 8.190 nan 0.000 0.472 5 Y N 2.696 122.960 120.300 -0.060 0.000 2.610 5 Y HA 0.399 4.949 4.550 0.000 0.000 0.332 5 Y C 1.640 177.487 175.900 -0.090 0.000 1.201 5 Y CA 1.669 59.723 58.100 -0.076 0.000 1.465 5 Y CB 0.599 39.005 38.460 -0.091 0.000 1.283 5 Y HN 0.840 nan 8.280 nan 0.000 0.563 6 G N 2.021 110.864 108.800 0.071 0.000 2.199 6 G HA2 -0.318 3.642 3.960 0.000 0.000 0.254 6 G HA3 -0.318 3.642 3.960 0.000 0.000 0.254 6 G C 0.119 175.052 174.900 0.056 0.000 0.982 6 G CA 0.130 45.261 45.100 0.052 0.000 0.632 6 G HN 0.670 nan 8.290 nan 0.000 0.529 7 D N -0.039 120.366 120.400 0.009 0.000 2.608 7 D HA 0.325 4.965 4.640 0.000 0.000 0.224 7 D C 1.228 177.524 176.300 -0.007 0.000 1.123 7 D CA -0.763 53.241 54.000 0.007 0.000 1.030 7 D CB -0.545 40.232 40.800 -0.038 0.000 1.093 7 D HN 0.368 nan 8.370 nan 0.000 0.497 8 Y N 3.289 123.538 120.300 -0.085 0.000 2.081 8 Y HA -0.319 4.231 4.550 0.000 0.000 0.280 8 Y C 1.645 177.460 175.900 -0.142 0.000 1.163 8 Y CA 2.313 60.330 58.100 -0.140 0.000 1.135 8 Y CB -0.091 38.294 38.460 -0.126 0.000 0.970 8 Y HN 0.366 nan 8.280 nan 0.000 0.498 9 N N -0.228 118.451 118.700 -0.034 0.000 2.322 9 N HA -0.052 4.688 4.740 0.000 0.000 0.194 9 N C -0.578 174.864 175.510 -0.112 0.000 1.126 9 N CA 0.796 53.782 53.050 -0.108 0.000 0.845 9 N CB -1.355 37.161 38.487 0.048 0.000 0.976 9 N HN 0.538 nan 8.380 nan 0.000 0.475 10 N N 0.321 118.952 118.700 -0.114 0.000 2.727 10 N HA -0.192 4.548 4.740 0.000 0.000 0.249 10 N C -0.814 174.661 175.510 -0.059 0.000 1.048 10 N CA 0.963 53.953 53.050 -0.099 0.000 0.714 10 N CB -0.827 37.583 38.487 -0.128 0.000 0.959 10 N HN 0.603 nan 8.380 nan 0.000 0.544 11 D N -1.393 118.988 120.400 -0.032 0.000 2.369 11 D HA 0.211 4.851 4.640 0.000 0.000 0.211 11 D C 1.477 177.772 176.300 -0.008 0.000 1.077 11 D CA 0.616 54.607 54.000 -0.015 0.000 0.842 11 D CB -0.101 40.699 40.800 -0.000 0.000 0.947 11 D HN 0.415 nan 8.370 nan 0.000 0.509 12 G N 0.046 108.838 108.800 -0.013 0.000 2.284 12 G HA2 -0.274 3.686 3.960 0.000 0.000 0.247 12 G HA3 -0.274 3.686 3.960 0.000 0.000 0.247 12 G C 0.223 175.131 174.900 0.013 0.000 1.012 12 G CA 0.027 45.124 45.100 -0.006 0.000 0.618 12 G HN 0.442 nan 8.290 nan 0.000 0.521 13 N N -0.163 118.551 118.700 0.024 0.000 2.489 13 N HA 0.567 5.307 4.740 0.000 0.000 0.284 13 N C -0.576 174.972 175.510 0.064 0.000 1.158 13 N CA -0.090 52.987 53.050 0.045 0.000 0.965 13 N CB 2.173 40.686 38.487 0.043 0.000 1.195 13 N HN 0.109 nan 8.380 nan 0.000 0.506 14 V N 1.792 121.764 119.914 0.097 0.000 2.376 14 V HA 0.290 4.410 4.120 0.000 0.000 0.287 14 V C -0.597 175.586 176.094 0.147 0.000 1.015 14 V CA -0.583 61.796 62.300 0.133 0.000 0.834 14 V CB 0.964 32.888 31.823 0.169 0.000 1.001 14 V HN 0.831 nan 8.190 nan 0.000 0.428 15 D N 2.406 122.880 120.400 0.123 0.000 2.825 15 D HA 0.234 4.874 4.640 0.000 0.000 0.327 15 D C 1.165 177.528 176.300 0.105 0.000 1.277 15 D CA 0.156 54.214 54.000 0.096 0.000 0.950 15 D CB 0.810 41.649 40.800 0.065 0.000 1.438 15 D HN 0.293 nan 8.370 nan 0.000 0.526 16 S N -1.271 114.476 115.700 0.078 0.000 2.419 16 S HA -0.198 4.272 4.470 0.000 0.000 0.235 16 S C 1.558 176.238 174.600 0.134 0.000 1.019 16 S CA 1.834 60.096 58.200 0.104 0.000 0.982 16 S CB -1.280 61.955 63.200 0.058 0.000 0.789 16 S HN 0.561 nan 8.310 nan 0.000 0.490 17 T N 2.501 117.110 114.554 0.092 0.000 2.746 17 T HA -0.103 4.247 4.350 0.000 0.000 0.267 17 T C 1.416 176.153 174.700 0.062 0.000 1.039 17 T CA 1.559 63.702 62.100 0.072 0.000 1.142 17 T CB -0.556 68.352 68.868 0.066 0.000 0.866 17 T HN 0.509 nan 8.240 nan 0.000 0.444 18 D N 0.439 120.896 120.400 0.096 0.000 2.144 18 D HA -0.053 4.587 4.640 0.000 0.000 0.199 18 D C 1.800 178.090 176.300 -0.017 0.000 0.984 18 D CA 0.756 54.806 54.000 0.083 0.000 0.834 18 D CB -0.318 40.567 40.800 0.142 0.000 0.955 18 D HN 0.346 nan 8.370 nan 0.000 0.465 19 F N 2.142 122.052 119.950 -0.066 0.000 2.102 19 F HA -0.135 4.393 4.527 0.000 0.000 0.298 19 F C 2.322 178.035 175.800 -0.145 0.000 1.105 19 F CA 1.504 59.454 58.000 -0.084 0.000 1.239 19 F CB -0.264 38.718 39.000 -0.030 0.000 0.991 19 F HN -0.088 nan 8.300 nan 0.000 0.474 20 A N 0.255 122.995 122.820 -0.133 0.000 1.902 20 A HA -0.054 4.266 4.320 0.000 0.000 0.217 20 A C 2.474 179.838 177.584 -0.367 0.000 1.181 20 A CA 1.732 53.630 52.037 -0.231 0.000 0.623 20 A CB -1.799 17.166 19.000 -0.057 0.000 0.818 20 A HN 0.526 nan 8.150 nan 0.000 0.443 21 G N -0.397 108.123 108.800 -0.466 0.000 2.404 21 G HA2 -0.087 3.873 3.960 0.000 0.000 0.215 21 G HA3 -0.087 3.873 3.960 0.000 0.000 0.215 21 G C 1.464 175.635 174.900 -1.214 0.000 1.174 21 G CA 1.083 45.673 45.100 -0.850 0.000 0.780 21 G HN 0.475 nan 8.290 nan 0.000 0.537 22 L N 0.895 121.441 121.223 -1.130 0.000 2.083 22 L HA 0.081 4.421 4.340 0.000 0.000 0.209 22 L C 2.613 179.249 176.870 -0.391 0.000 1.083 22 L CA 2.266 56.721 54.840 -0.642 0.000 0.752 22 L CB -0.543 41.312 42.059 -0.340 0.000 0.899 22 L HN 0.273 nan 8.230 nan 0.000 0.433 23 K N -0.608 119.495 120.400 -0.496 0.000 2.001 23 K HA -0.225 4.095 4.320 0.000 0.000 0.214 23 K C 2.110 178.561 176.600 -0.249 0.000 1.050 23 K CA 1.650 57.695 56.287 -0.403 0.000 0.934 23 K CB -0.057 32.139 32.500 -0.506 0.000 0.718 23 K HN 0.172 nan 8.250 nan 0.000 0.443 24 K N -0.185 120.083 120.400 -0.220 0.000 2.097 24 K HA -0.179 4.141 4.320 0.000 0.000 0.206 24 K C 2.162 178.742 176.600 -0.032 0.000 1.049 24 K CA 1.228 57.452 56.287 -0.105 0.000 0.933 24 K CB -0.470 31.988 32.500 -0.070 0.000 0.717 24 K HN 0.315 nan 8.250 nan 0.000 0.442 25 Y N 1.784 121.978 120.300 -0.177 0.000 2.145 25 Y HA -0.137 4.413 4.550 -0.000 0.000 0.286 25 Y C 2.092 177.829 175.900 -0.272 0.000 1.145 25 Y CA 1.127 59.168 58.100 -0.097 0.000 1.148 25 Y CB -0.368 38.114 38.460 0.036 0.000 0.981 25 Y HN -0.087 nan 8.280 nan 0.000 0.507 26 I N -0.302 120.059 120.570 -0.348 0.000 2.264 26 I HA -0.386 3.784 4.170 0.000 0.000 0.248 26 I C 2.274 178.242 176.117 -0.248 0.000 1.111 26 I CA 1.678 62.648 61.300 -0.550 0.000 1.382 26 I CB -0.365 37.454 38.000 -0.302 0.000 1.060 26 I HN 0.283 nan 8.210 nan 0.000 0.418 27 M N 0.381 119.893 119.600 -0.148 0.000 2.476 27 M HA 0.011 4.491 4.480 0.000 0.000 0.262 27 M C 1.066 177.349 176.300 -0.028 0.000 1.079 27 M CA 0.298 55.558 55.300 -0.068 0.000 1.104 27 M CB -0.270 32.290 32.600 -0.066 0.000 1.409 27 M HN 0.167 nan 8.290 nan 0.000 0.467 28 A N 0.716 123.514 122.820 -0.036 0.000 2.396 28 A HA 0.496 4.817 4.320 0.000 0.000 0.279 28 A C 1.326 178.941 177.584 0.051 0.000 1.165 28 A CA 0.152 52.184 52.037 -0.007 0.000 0.824 28 A CB 0.105 19.083 19.000 -0.035 0.000 1.100 28 A HN 0.471 nan 8.150 nan 0.000 0.516 29 A N 2.598 125.421 122.820 0.005 0.000 2.070 29 A HA -0.102 4.218 4.320 0.000 0.000 0.220 29 A C 1.291 178.809 177.584 -0.111 0.000 1.159 29 A CA 1.660 53.681 52.037 -0.027 0.000 0.656 29 A CB -0.234 18.747 19.000 -0.031 0.000 0.800 29 A HN 0.830 nan 8.150 nan 0.000 0.453 30 D N -0.343 120.001 120.400 -0.094 0.000 2.427 30 D HA -0.026 4.614 4.640 0.000 0.000 0.224 30 D C 0.393 176.601 176.300 -0.152 0.000 1.157 30 D CA -0.485 53.444 54.000 -0.119 0.000 0.828 30 D CB -1.209 39.559 40.800 -0.055 0.000 0.974 30 D HN 0.715 nan 8.370 nan 0.000 0.498 31 H N -0.314 118.612 119.070 -0.241 0.000 2.848 31 H HA 0.462 5.018 4.556 0.000 0.000 0.341 31 H C -0.382 174.833 175.328 -0.188 0.000 1.060 31 H CA -0.473 55.298 56.048 -0.461 0.000 1.444 31 H CB 0.784 29.860 29.762 -1.144 0.000 1.446 31 H HN 0.043 nan 8.280 nan 0.000 0.583 32 A N 3.881 126.754 122.820 0.088 0.000 2.304 32 A HA 0.204 4.524 4.320 0.000 0.000 0.271 32 A C -0.658 177.102 177.584 0.293 0.000 1.091 32 A CA -0.711 51.424 52.037 0.163 0.000 0.812 32 A CB 0.139 19.247 19.000 0.180 0.000 1.056 32 A HN 0.806 nan 8.150 nan 0.000 0.489 33 Y N 1.303 121.682 120.300 0.131 0.000 2.610 33 Y HA 0.376 4.926 4.550 -0.000 0.000 0.332 33 Y C -0.389 175.602 175.900 0.152 0.000 1.201 33 Y CA 0.718 58.909 58.100 0.152 0.000 1.465 33 Y CB 0.460 38.972 38.460 0.088 0.000 1.283 33 Y HN 0.348 nan 8.280 nan 0.000 0.563 34 V N 8.203 127.749 119.914 -0.612 0.000 2.569 34 V HA 0.159 4.279 4.120 0.000 0.000 0.301 34 V C 0.672 176.381 176.094 -0.641 0.000 1.044 34 V CA -1.236 60.806 62.300 -0.430 0.000 0.874 34 V CB 1.559 33.252 31.823 -0.218 0.000 1.002 34 V HN 0.906 nan 8.190 nan 0.000 0.424 35 K N 3.877 124.054 120.400 -0.372 0.000 2.063 35 K HA -0.196 4.124 4.320 0.000 0.000 0.208 35 K C 1.791 178.315 176.600 -0.125 0.000 1.048 35 K CA 2.257 58.450 56.287 -0.158 0.000 0.928 35 K CB 0.084 32.605 32.500 0.035 0.000 0.713 35 K HN 0.873 nan 8.250 nan 0.000 0.442 36 N N 0.824 119.395 118.700 -0.216 0.000 2.550 36 N HA -0.133 4.607 4.740 0.000 0.000 0.186 36 N C 1.222 176.696 175.510 -0.060 0.000 1.110 36 N CA 0.932 53.822 53.050 -0.267 0.000 0.912 36 N CB -0.147 38.135 38.487 -0.343 0.000 0.968 36 N HN 0.325 nan 8.380 nan 0.000 0.448 37 L N -0.973 120.212 121.223 -0.062 0.000 2.590 37 L HA 0.185 4.525 4.340 0.000 0.000 0.227 37 L C 0.276 177.181 176.870 0.058 0.000 1.099 37 L CA -0.021 54.826 54.840 0.011 0.000 0.872 37 L CB 0.002 42.058 42.059 -0.005 0.000 1.088 37 L HN -0.015 nan 8.230 nan 0.000 0.479 38 D N 0.837 121.264 120.400 0.045 0.000 2.631 38 D HA 0.063 4.703 4.640 0.000 0.000 0.227 38 D C 1.338 177.742 176.300 0.173 0.000 1.146 38 D CA -0.059 54.021 54.000 0.133 0.000 1.009 38 D CB 0.699 41.618 40.800 0.199 0.000 1.057 38 D HN 0.065 nan 8.370 nan 0.000 0.509 39 V N 0.941 120.935 119.914 0.133 0.000 2.809 39 V HA -0.071 4.049 4.120 0.000 0.000 0.256 39 V C 1.380 177.463 176.094 -0.019 0.000 1.080 39 V CA 1.297 63.625 62.300 0.047 0.000 1.102 39 V CB -0.753 31.090 31.823 0.032 0.000 0.705 39 V HN 0.425 nan 8.190 nan 0.000 0.475 40 N N 0.785 119.512 118.700 0.045 0.000 2.270 40 N HA 0.138 4.878 4.740 0.000 0.000 0.198 40 N C 0.689 176.218 175.510 0.032 0.000 1.117 40 N CA 0.050 53.111 53.050 0.019 0.000 0.845 40 N CB -0.365 38.139 38.487 0.027 0.000 0.980 40 N HN 0.549 nan 8.380 nan 0.000 0.486 41 L N 0.332 121.600 121.223 0.074 0.000 3.634 41 L HA -0.227 4.113 4.340 0.000 0.000 0.423 41 L C -0.449 176.476 176.870 0.091 0.000 1.253 41 L CA 0.952 55.848 54.840 0.094 0.000 0.885 41 L CB -1.758 40.324 42.059 0.038 0.000 1.789 41 L HN 0.383 nan 8.230 nan 0.000 0.904 42 D N -1.972 118.502 120.400 0.123 0.000 2.402 42 D HA 0.066 4.706 4.640 0.000 0.000 0.216 42 D C 0.779 177.148 176.300 0.115 0.000 1.128 42 D CA -0.027 54.032 54.000 0.100 0.000 0.833 42 D CB 0.132 40.989 40.800 0.094 0.000 0.971 42 D HN 0.396 nan 8.370 nan 0.000 0.503 43 N N 0.424 119.217 118.700 0.155 0.000 2.782 43 N HA -0.146 4.594 4.740 0.000 0.000 0.251 43 N C -0.874 174.727 175.510 0.152 0.000 1.101 43 N CA 0.983 54.050 53.050 0.029 0.000 0.764 43 N CB -0.837 37.579 38.487 -0.119 0.000 1.122 43 N HN 0.527 nan 8.380 nan 0.000 0.561 44 E N -0.464 119.946 120.200 0.349 0.000 2.343 44 E HA 0.543 4.893 4.350 0.000 0.000 0.270 44 E C -0.388 176.436 176.600 0.373 0.000 0.895 44 E CA -0.736 55.876 56.400 0.353 0.000 0.767 44 E CB 2.499 32.340 29.700 0.235 0.000 1.248 44 E HN -0.102 nan 8.360 nan 0.000 0.440 45 V N 3.406 123.529 119.914 0.348 0.000 2.334 45 V HA 0.352 4.472 4.120 0.000 0.000 0.281 45 V C -0.236 175.998 176.094 0.233 0.000 1.016 45 V CA -0.543 61.914 62.300 0.261 0.000 0.832 45 V CB 0.509 32.492 31.823 0.266 0.000 0.999 45 V HN 0.743 nan 8.190 nan 0.000 0.439 46 N N 3.938 122.716 118.700 0.129 0.000 3.449 46 N HA 0.515 5.255 4.740 0.000 0.000 0.312 46 N C 0.786 176.263 175.510 -0.055 0.000 1.582 46 N CA -0.152 52.912 53.050 0.023 0.000 0.850 46 N CB 1.011 39.503 38.487 0.009 0.000 1.822 46 N HN 0.320 nan 8.380 nan 0.000 0.577 47 A N -0.602 122.108 122.820 -0.184 0.000 1.986 47 A HA -0.023 4.297 4.320 0.000 0.000 0.220 47 A C 1.394 178.916 177.584 -0.103 0.000 1.171 47 A CA 1.410 53.335 52.037 -0.187 0.000 0.640 47 A CB -1.258 17.587 19.000 -0.259 0.000 0.811 47 A HN 0.490 nan 8.150 nan 0.000 0.451 48 F N 0.872 120.854 119.950 0.053 0.000 2.171 48 F HA -0.154 4.373 4.527 -0.000 0.000 0.300 48 F C 2.148 177.984 175.800 0.060 0.000 1.090 48 F CA 1.179 59.212 58.000 0.054 0.000 1.293 48 F CB -0.673 38.358 39.000 0.052 0.000 1.013 48 F HN 0.276 nan 8.300 nan 0.000 0.486 49 D N 0.086 120.625 120.400 0.230 0.000 2.117 49 D HA -0.147 4.493 4.640 0.000 0.000 0.198 49 D C 2.383 178.765 176.300 0.136 0.000 0.982 49 D CA 0.965 55.062 54.000 0.163 0.000 0.828 49 D CB -0.564 40.320 40.800 0.139 0.000 0.967 49 D HN 0.219 nan 8.370 nan 0.000 0.464 50 L N 1.263 122.550 121.223 0.107 0.000 2.042 50 L HA -0.137 4.203 4.340 0.000 0.000 0.210 50 L C 2.265 179.261 176.870 0.211 0.000 1.076 50 L CA 1.700 56.614 54.840 0.123 0.000 0.749 50 L CB -0.482 41.591 42.059 0.024 0.000 0.893 50 L HN -0.062 nan 8.230 nan 0.000 0.432 51 A N -0.524 122.401 122.820 0.174 0.000 1.898 51 A HA -0.142 4.178 4.320 0.000 0.000 0.216 51 A C 2.238 179.913 177.584 0.151 0.000 1.181 51 A CA 1.905 54.044 52.037 0.170 0.000 0.620 51 A CB -0.806 18.294 19.000 0.166 0.000 0.819 51 A HN 0.492 nan 8.150 nan 0.000 0.442 52 I N -0.767 119.893 120.570 0.149 0.000 2.226 52 I HA -0.219 3.951 4.170 0.000 0.000 0.245 52 I C 2.411 178.611 176.117 0.138 0.000 1.100 52 I CA 1.127 62.499 61.300 0.121 0.000 1.374 52 I CB -0.266 37.790 38.000 0.094 0.000 1.057 52 I HN 0.397 nan 8.210 nan 0.000 0.413 53 L N 1.224 122.540 121.223 0.154 0.000 2.042 53 L HA -0.234 4.106 4.340 0.000 0.000 0.210 53 L C 2.379 179.360 176.870 0.186 0.000 1.076 53 L CA 1.990 56.943 54.840 0.187 0.000 0.749 53 L CB -0.662 41.523 42.059 0.210 0.000 0.893 53 L HN 0.033 nan 8.230 nan 0.000 0.432 54 K N 0.113 120.594 120.400 0.135 0.000 2.057 54 K HA -0.159 4.161 4.320 0.000 0.000 0.207 54 K C 2.069 178.650 176.600 -0.031 0.000 1.049 54 K CA 1.663 57.902 56.287 -0.080 0.000 0.931 54 K CB -0.196 32.220 32.500 -0.140 0.000 0.714 54 K HN 0.347 nan 8.250 nan 0.000 0.440 55 K N -1.025 119.403 120.400 0.046 0.000 2.063 55 K HA -0.207 4.113 4.320 0.000 0.000 0.208 55 K C 2.190 178.831 176.600 0.069 0.000 1.048 55 K CA 1.785 58.100 56.287 0.047 0.000 0.928 55 K CB -0.400 32.142 32.500 0.070 0.000 0.713 55 K HN 0.216 nan 8.250 nan 0.000 0.442 56 Y N 1.631 121.927 120.300 -0.008 0.000 2.163 56 Y HA -0.156 4.394 4.550 0.000 0.000 0.288 56 Y C 1.769 177.657 175.900 -0.020 0.000 1.136 56 Y CA 1.306 59.404 58.100 -0.004 0.000 1.147 56 Y CB -0.170 38.301 38.460 0.018 0.000 0.987 56 Y HN -0.076 nan 8.280 nan 0.000 0.509 57 L N -0.317 120.911 121.223 0.009 0.000 2.131 57 L HA -0.217 4.123 4.340 0.000 0.000 0.210 57 L C 2.114 178.892 176.870 -0.154 0.000 1.092 57 L CA 1.015 55.791 54.840 -0.107 0.000 0.759 57 L CB -0.492 41.527 42.059 -0.066 0.000 0.903 57 L HN 0.285 nan 8.230 nan 0.000 0.435 58 L N -0.436 120.710 121.223 -0.128 0.000 2.554 58 L HA 0.096 4.436 4.340 0.000 0.000 0.226 58 L C 1.474 178.279 176.870 -0.108 0.000 1.137 58 L CA 0.560 55.332 54.840 -0.113 0.000 0.863 58 L CB -0.400 41.604 42.059 -0.092 0.000 0.985 58 L HN 0.491 nan 8.230 nan 0.000 0.451 59 G N -0.369 108.346 108.800 -0.141 0.000 2.143 59 G HA2 -0.334 3.626 3.960 0.000 0.000 0.248 59 G HA3 -0.334 3.626 3.960 0.000 0.000 0.248 59 G C 0.770 175.627 174.900 -0.073 0.000 0.991 59 G CA 0.553 45.573 45.100 -0.133 0.000 0.689 59 G HN 0.308 nan 8.290 nan 0.000 0.522 60 M N -0.580 118.993 119.600 -0.045 0.000 2.447 60 M HA 0.243 4.723 4.480 0.000 0.000 0.264 60 M C 1.194 177.500 176.300 0.010 0.000 1.095 60 M CA 1.456 56.748 55.300 -0.014 0.000 1.125 60 M CB 0.450 33.047 32.600 -0.005 0.000 1.389 60 M HN 0.595 nan 8.290 nan 0.000 0.459 61 V N -4.157 115.778 119.914 0.035 0.000 2.876 61 V HA 0.467 4.587 4.120 0.000 0.000 0.312 61 V C 0.428 176.586 176.094 0.107 0.000 1.085 61 V CA -0.725 61.619 62.300 0.074 0.000 0.945 61 V CB 1.839 33.724 31.823 0.104 0.000 1.017 61 V HN -0.001 nan 8.190 nan 0.000 0.428 62 S N 1.914 117.674 115.700 0.100 0.000 2.470 62 S HA 0.197 4.667 4.470 0.000 0.000 0.225 62 S C 0.465 175.223 174.600 0.263 0.000 1.006 62 S CA 0.667 58.940 58.200 0.122 0.000 0.934 62 S CB -0.222 63.017 63.200 0.066 0.000 0.778 62 S HN 0.823 nan 8.310 nan 0.000 0.517 63 K N 0.783 121.309 120.400 0.209 0.000 2.427 63 K HA 0.441 4.761 4.320 0.000 0.000 0.252 63 K C -1.382 175.223 176.600 0.008 0.000 0.931 63 K CA -0.465 55.884 56.287 0.104 0.000 0.793 63 K CB 1.966 34.483 32.500 0.028 0.000 1.211 63 K HN -0.008 nan 8.250 nan 0.000 0.426 64 L N 4.200 125.306 121.223 -0.196 0.000 2.385 64 L HA 0.152 4.492 4.340 0.000 0.000 0.285 64 L C 0.254 177.016 176.870 -0.180 0.000 1.125 64 L CA 0.450 55.157 54.840 -0.222 0.000 0.890 64 L CB -0.515 41.344 42.059 -0.334 0.000 1.251 64 L HN 0.758 nan 8.230 nan 0.000 0.445 65 E N 0.000 120.135 120.200 -0.108 0.000 2.725 65 E HA 0.000 4.350 4.350 0.000 0.000 0.291 65 E CA 0.000 56.331 56.400 -0.115 0.000 0.976 65 E CB 0.000 29.634 29.700 -0.110 0.000 0.812 65 E HN 0.000 nan 8.360 nan 0.000 0.440