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 2f2v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDETGKELVL ALYDYQEKSP REVTMKKGDI LTLLNSTNKD WWKVEVNDRQ DATA SEQUENCE GFVPAGYVKK LD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 2 D N 2.182 122.572 120.400 -0.016 0.000 2.377 2 D HA 0.160 4.816 4.640 0.026 0.000 0.245 2 D C -0.350 175.934 176.300 -0.027 0.000 1.196 2 D CA 0.106 54.097 54.000 -0.015 0.000 0.962 2 D CB 0.556 41.350 40.800 -0.011 0.000 1.127 2 D HN 0.222 nan 8.370 nan 0.000 0.471 3 E N 0.176 120.360 120.200 -0.026 0.000 2.290 3 E HA 0.230 4.596 4.350 0.026 0.000 0.277 3 E C -0.053 176.522 176.600 -0.042 0.000 1.035 3 E CA -0.049 56.327 56.400 -0.040 0.000 0.873 3 E CB 0.662 30.340 29.700 -0.036 0.000 1.029 3 E HN 0.337 nan 8.360 nan 0.000 0.419 4 T N -0.261 114.260 114.554 -0.055 0.000 2.932 4 T HA 0.632 4.998 4.350 0.026 0.000 0.289 4 T C 0.565 175.231 174.700 -0.056 0.000 1.039 4 T CA -0.816 61.254 62.100 -0.050 0.000 1.024 4 T CB 1.890 70.728 68.868 -0.050 0.000 1.090 4 T HN 0.382 nan 8.240 nan 0.000 0.496 5 G N -0.057 108.716 108.800 -0.045 0.000 2.582 5 G HA2 0.449 4.425 3.960 0.026 0.000 0.232 5 G HA3 0.449 4.425 3.960 0.026 0.000 0.232 5 G C 0.393 175.266 174.900 -0.045 0.000 1.458 5 G CA 0.026 45.099 45.100 -0.044 0.000 1.062 5 G HN 1.168 nan 8.290 nan 0.000 0.566 6 K N -1.509 118.870 120.400 -0.036 0.000 5.503 6 K HA -0.246 4.089 4.320 0.026 0.000 0.447 6 K C 0.739 177.316 176.600 -0.038 0.000 0.396 6 K CA 1.784 58.051 56.287 -0.033 0.000 1.904 6 K CB -1.333 31.148 32.500 -0.031 0.000 0.786 6 K HN 0.583 nan 8.250 nan 0.000 0.639 7 E N 1.554 121.721 120.200 -0.054 0.000 2.414 7 E HA 0.195 4.561 4.350 0.026 0.000 0.263 7 E C -0.567 175.998 176.600 -0.058 0.000 1.000 7 E CA 0.250 56.609 56.400 -0.067 0.000 0.914 7 E CB 0.366 30.004 29.700 -0.104 0.000 0.948 7 E HN 0.272 nan 8.360 nan 0.000 0.444 8 L N 4.313 125.510 121.223 -0.043 0.000 2.354 8 L HA 0.601 4.957 4.340 0.026 0.000 0.264 8 L C -0.514 176.359 176.870 0.004 0.000 1.008 8 L CA -1.117 53.712 54.840 -0.018 0.000 0.819 8 L CB 1.834 43.888 42.059 -0.009 0.000 1.339 8 L HN 0.419 nan 8.230 nan 0.000 0.420 9 V N 0.318 120.252 119.914 0.034 0.000 3.102 9 V HA 0.686 4.822 4.120 0.026 0.000 0.312 9 V C -1.222 174.902 176.094 0.050 0.000 1.135 9 V CA -0.885 61.461 62.300 0.077 0.000 1.022 9 V CB 2.352 34.278 31.823 0.173 0.000 1.056 9 V HN 0.673 nan 8.190 nan 0.000 0.436 10 L N 2.445 123.690 121.223 0.038 0.000 2.381 10 L HA 0.901 5.257 4.340 0.026 0.000 0.274 10 L C 0.400 177.258 176.870 -0.020 0.000 0.988 10 L CA -0.661 54.182 54.840 0.005 0.000 0.824 10 L CB 1.543 43.596 42.059 -0.010 0.000 1.263 10 L HN 1.150 nan 8.230 nan 0.000 0.410 11 A N 5.293 128.102 122.820 -0.018 0.000 2.451 11 A HA 0.297 4.633 4.320 0.026 0.000 0.266 11 A C 0.770 178.269 177.584 -0.141 0.000 1.119 11 A CA -0.193 51.820 52.037 -0.040 0.000 0.786 11 A CB 0.172 19.184 19.000 0.020 0.000 1.061 11 A HN 0.956 nan 8.150 nan 0.000 0.503 12 L N 1.630 122.661 121.223 -0.320 0.000 2.240 12 L HA 0.054 4.410 4.340 0.026 0.000 0.211 12 L C -0.284 176.165 176.870 -0.701 0.000 1.106 12 L CA 0.766 55.218 54.840 -0.646 0.000 0.793 12 L CB -0.350 41.042 42.059 -1.112 0.000 0.927 12 L HN 0.748 nan 8.230 nan 0.000 0.446 13 Y N -1.923 118.341 120.300 -0.060 0.000 2.581 13 Y HA 0.350 4.914 4.550 0.022 0.000 0.345 13 Y C -0.287 175.601 175.900 -0.019 0.000 1.036 13 Y CA -2.255 55.786 58.100 -0.099 0.000 1.042 13 Y CB 0.505 38.795 38.460 -0.283 0.000 1.289 13 Y HN -0.196 nan 8.280 nan 0.000 0.471 14 D N 0.827 121.323 120.400 0.160 0.000 2.399 14 D HA 0.097 4.753 4.640 0.026 0.000 0.241 14 D C -1.200 175.233 176.300 0.222 0.000 1.133 14 D CA 0.724 54.809 54.000 0.141 0.000 0.890 14 D CB 0.750 41.597 40.800 0.078 0.000 1.201 14 D HN 0.558 nan 8.370 nan 0.000 0.432 15 Y N 1.030 121.386 120.300 0.092 0.000 2.287 15 Y HA 0.140 4.706 4.550 0.027 0.000 0.325 15 Y C -1.131 174.841 175.900 0.119 0.000 1.139 15 Y CA -0.654 57.530 58.100 0.140 0.000 1.167 15 Y CB 0.882 39.488 38.460 0.242 0.000 1.158 15 Y HN 0.182 nan 8.280 nan 0.000 0.434 16 Q N 4.885 124.481 119.800 -0.340 0.000 2.274 16 Q HA 0.236 4.592 4.340 0.026 0.000 0.256 16 Q C -0.402 175.346 176.000 -0.421 0.000 0.927 16 Q CA -0.774 54.877 55.803 -0.252 0.000 0.939 16 Q CB 1.177 29.832 28.738 -0.139 0.000 1.201 16 Q HN 0.667 nan 8.270 nan 0.000 0.426 17 E N 2.945 123.037 120.200 -0.180 0.000 2.502 17 E HA -0.119 4.247 4.350 0.026 0.000 0.261 17 E C -0.401 176.152 176.600 -0.078 0.000 0.974 17 E CA 0.413 56.773 56.400 -0.066 0.000 0.936 17 E CB 0.528 30.266 29.700 0.063 0.000 0.926 17 E HN 0.506 nan 8.360 nan 0.000 0.459 18 K N 1.486 121.879 120.400 -0.012 0.000 2.374 18 K HA 0.120 4.455 4.320 0.026 0.000 0.202 18 K C -0.267 176.351 176.600 0.031 0.000 1.040 18 K CA 0.100 56.387 56.287 0.000 0.000 1.085 18 K CB 0.734 33.245 32.500 0.020 0.000 0.873 18 K HN 0.681 nan 8.250 nan 0.000 0.539 19 S N -1.071 114.659 115.700 0.050 0.000 2.595 19 S HA 0.251 4.737 4.470 0.026 0.000 0.270 19 S C -2.794 171.839 174.600 0.055 0.000 1.145 19 S CA -1.044 57.177 58.200 0.036 0.000 0.825 19 S CB 1.731 64.939 63.200 0.014 0.000 1.107 19 S HN -0.294 nan 8.310 nan 0.000 0.461 20 P HA -0.106 nan 4.420 nan 0.000 0.219 20 P C 1.406 178.758 177.300 0.086 0.000 1.146 20 P CA 1.230 64.362 63.100 0.053 0.000 0.808 20 P CB -0.108 31.613 31.700 0.035 0.000 0.779 21 R N -0.475 120.084 120.500 0.098 0.000 2.280 21 R HA 0.055 4.410 4.340 0.026 0.000 0.207 21 R C 0.559 177.023 176.300 0.272 0.000 1.043 21 R CA 0.662 56.870 56.100 0.180 0.000 1.006 21 R CB -0.354 30.024 30.300 0.130 0.000 0.885 21 R HN 0.241 nan 8.270 nan 0.000 0.467 22 E N 0.628 120.958 120.200 0.217 0.000 2.302 22 E HA 0.407 4.772 4.350 0.026 0.000 0.255 22 E C -1.125 175.599 176.600 0.206 0.000 1.099 22 E CA -0.852 55.710 56.400 0.270 0.000 0.929 22 E CB 2.070 31.962 29.700 0.320 0.000 1.203 22 E HN -0.041 nan 8.360 nan 0.000 0.459 23 V N 0.167 120.225 119.914 0.240 0.000 3.049 23 V HA 0.309 4.445 4.120 0.026 0.000 0.309 23 V C -1.040 175.195 176.094 0.236 0.000 1.148 23 V CA -0.414 61.994 62.300 0.179 0.000 0.990 23 V CB 2.448 34.347 31.823 0.127 0.000 1.039 23 V HN 0.674 nan 8.190 nan 0.000 0.430 24 T N 7.412 122.063 114.554 0.162 0.000 2.856 24 T HA 0.563 4.929 4.350 0.026 0.000 0.292 24 T C -0.210 174.593 174.700 0.171 0.000 0.980 24 T CA -0.084 62.112 62.100 0.160 0.000 1.091 24 T CB 0.625 69.539 68.868 0.077 0.000 0.936 24 T HN 0.615 nan 8.240 nan 0.000 0.503 25 M N 2.762 122.497 119.600 0.225 0.000 2.528 25 M HA 0.478 4.974 4.480 0.026 0.000 0.321 25 M C -0.238 176.146 176.300 0.140 0.000 1.153 25 M CA -0.889 54.518 55.300 0.179 0.000 0.951 25 M CB 2.286 35.016 32.600 0.215 0.000 1.705 25 M HN 0.290 nan 8.290 nan 0.000 0.451 26 K N 1.475 121.931 120.400 0.094 0.000 2.182 26 K HA 0.358 4.693 4.320 0.026 0.000 0.262 26 K C -0.618 176.016 176.600 0.056 0.000 0.957 26 K CA -0.865 55.464 56.287 0.070 0.000 0.842 26 K CB 2.101 34.630 32.500 0.047 0.000 1.099 26 K HN 0.501 nan 8.250 nan 0.000 0.438 27 K N 0.879 121.308 120.400 0.049 0.000 2.511 27 K HA -0.157 4.178 4.320 0.026 0.000 0.277 27 K C 0.679 177.282 176.600 0.005 0.000 1.025 27 K CA 1.595 57.893 56.287 0.018 0.000 1.112 27 K CB -0.113 32.400 32.500 0.023 0.000 0.859 27 K HN 0.856 nan 8.250 nan 0.000 0.485 28 G N 3.040 111.832 108.800 -0.014 0.000 2.195 28 G HA2 -0.213 3.763 3.960 0.026 0.000 0.246 28 G HA3 -0.213 3.763 3.960 0.026 0.000 0.246 28 G C -0.323 174.578 174.900 0.001 0.000 0.984 28 G CA 0.106 45.200 45.100 -0.010 0.000 0.633 28 G HN 0.728 nan 8.290 nan 0.000 0.525 29 D N 0.816 121.224 120.400 0.013 0.000 2.443 29 D HA 0.368 5.023 4.640 0.026 0.000 0.239 29 D C 0.859 177.170 176.300 0.019 0.000 1.136 29 D CA 0.191 54.205 54.000 0.023 0.000 0.879 29 D CB 0.584 41.408 40.800 0.040 0.000 1.195 29 D HN 0.139 nan 8.370 nan 0.000 0.443 30 I N 3.401 123.982 120.570 0.017 0.000 2.312 30 I HA 0.215 4.401 4.170 0.026 0.000 0.290 30 I C -0.218 175.911 176.117 0.020 0.000 1.008 30 I CA -0.502 60.807 61.300 0.015 0.000 1.226 30 I CB 0.445 38.450 38.000 0.008 0.000 1.371 30 I HN 0.097 nan 8.210 nan 0.000 0.468 31 L N 5.537 126.776 121.223 0.027 0.000 2.329 31 L HA 0.451 4.807 4.340 0.026 0.000 0.279 31 L C 0.654 177.532 176.870 0.014 0.000 1.014 31 L CA -0.392 54.465 54.840 0.028 0.000 0.814 31 L CB 1.588 43.676 42.059 0.049 0.000 1.257 31 L HN 0.431 nan 8.230 nan 0.000 0.424 32 T N 3.453 118.007 114.554 -0.001 0.000 2.834 32 T HA 0.287 4.652 4.350 0.026 0.000 0.298 32 T C -0.268 174.411 174.700 -0.035 0.000 0.966 32 T CA -0.074 62.014 62.100 -0.021 0.000 1.141 32 T CB 0.423 69.275 68.868 -0.025 0.000 0.905 32 T HN 0.264 nan 8.240 nan 0.000 0.535 33 L N 5.656 126.842 121.223 -0.062 0.000 2.261 33 L HA 0.374 4.729 4.340 0.026 0.000 0.289 33 L C 0.389 177.177 176.870 -0.137 0.000 1.059 33 L CA 0.106 54.879 54.840 -0.111 0.000 0.816 33 L CB 0.039 41.984 42.059 -0.191 0.000 1.191 33 L HN 0.692 nan 8.230 nan 0.000 0.431 34 L N 3.705 124.850 121.223 -0.130 0.000 2.286 34 L HA 0.306 4.661 4.340 0.026 0.000 0.203 34 L C 0.448 177.241 176.870 -0.128 0.000 1.068 34 L CA 0.139 54.909 54.840 -0.118 0.000 0.811 34 L CB 0.026 42.020 42.059 -0.108 0.000 0.989 34 L HN 0.623 nan 8.230 nan 0.000 0.467 35 N N -0.431 118.181 118.700 -0.146 0.000 2.500 35 N HA 0.138 4.894 4.740 0.026 0.000 0.291 35 N C -0.475 174.931 175.510 -0.175 0.000 1.092 35 N CA 0.119 53.104 53.050 -0.108 0.000 0.890 35 N CB 1.820 40.304 38.487 -0.005 0.000 1.466 35 N HN -0.035 nan 8.380 nan 0.000 0.507 36 S N 0.411 115.924 115.700 -0.313 0.000 2.855 36 S HA 0.034 4.519 4.470 0.026 0.000 0.249 36 S C 1.327 175.846 174.600 -0.134 0.000 1.033 36 S CA 0.078 57.910 58.200 -0.613 0.000 1.038 36 S CB -0.353 62.101 63.200 -1.242 0.000 0.960 36 S HN 0.528 nan 8.310 nan 0.000 0.548 37 T N -0.365 114.193 114.554 0.007 0.000 2.833 37 T HA -0.055 4.311 4.350 0.026 0.000 0.269 37 T C 0.813 175.608 174.700 0.159 0.000 1.054 37 T CA 0.758 62.901 62.100 0.072 0.000 1.135 37 T CB -0.634 68.274 68.868 0.067 0.000 0.869 37 T HN 0.474 nan 8.240 nan 0.000 0.466 38 N N 1.846 120.700 118.700 0.257 0.000 2.514 38 N HA 0.084 4.839 4.740 0.026 0.000 0.277 38 N C 1.140 176.896 175.510 0.410 0.000 1.126 38 N CA -0.213 53.020 53.050 0.305 0.000 0.978 38 N CB 1.375 40.077 38.487 0.358 0.000 1.106 38 N HN 0.591 nan 8.380 nan 0.000 0.461 39 K N 1.952 122.501 120.400 0.249 0.000 2.296 39 K HA 0.008 4.344 4.320 0.026 0.000 0.200 39 K C -0.194 176.344 176.600 -0.103 0.000 1.048 39 K CA 0.975 57.374 56.287 0.187 0.000 0.966 39 K CB 0.406 32.957 32.500 0.085 0.000 0.754 39 K HN 0.365 nan 8.250 nan 0.000 0.466 40 D N -0.411 119.891 120.400 -0.162 0.000 2.422 40 D HA 0.079 4.734 4.640 0.026 0.000 0.218 40 D C -0.586 175.189 176.300 -0.874 0.000 1.047 40 D CA 0.465 54.126 54.000 -0.564 0.000 0.885 40 D CB 0.274 40.760 40.800 -0.522 0.000 1.035 40 D HN 0.188 nan 8.370 nan 0.000 0.502 41 W N 0.615 121.888 121.300 -0.045 0.000 2.554 41 W HA 0.371 5.042 4.660 0.019 0.000 0.324 41 W C -0.834 175.943 176.519 0.430 0.000 1.018 41 W CA -0.948 56.450 57.345 0.088 0.000 1.243 41 W CB 0.952 30.453 29.460 0.067 0.000 1.345 41 W HN -0.261 nan 8.180 nan 0.000 0.441 42 W N 3.173 124.663 121.300 0.317 0.000 2.573 42 W HA 0.435 5.107 4.660 0.020 0.000 0.326 42 W C -0.040 176.530 176.519 0.085 0.000 1.049 42 W CA -2.384 55.075 57.345 0.189 0.000 1.220 42 W CB 1.423 30.912 29.460 0.048 0.000 1.373 42 W HN 0.109 nan 8.180 nan 0.000 0.507 43 K N 3.215 123.642 120.400 0.046 0.000 2.276 43 K HA 0.439 4.774 4.320 0.026 0.000 0.285 43 K C -0.397 176.101 176.600 -0.170 0.000 1.062 43 K CA -0.094 55.926 56.287 -0.445 0.000 0.918 43 K CB 0.493 32.575 32.500 -0.696 0.000 1.055 43 K HN 0.378 nan 8.250 nan 0.000 0.477 44 V N 0.236 120.077 119.914 -0.121 0.000 3.141 44 V HA 0.659 4.795 4.120 0.026 0.000 0.312 44 V C -1.224 174.845 176.094 -0.041 0.000 1.157 44 V CA -0.935 61.345 62.300 -0.034 0.000 1.041 44 V CB 1.842 33.698 31.823 0.054 0.000 1.071 44 V HN 0.892 nan 8.190 nan 0.000 0.441 45 E N 0.174 120.364 120.200 -0.016 0.000 2.304 45 E HA 0.695 5.060 4.350 0.026 0.000 0.277 45 E C -2.259 174.347 176.600 0.009 0.000 0.898 45 E CA -0.685 55.710 56.400 -0.008 0.000 0.764 45 E CB 2.669 32.355 29.700 -0.024 0.000 1.216 45 E HN 0.965 nan 8.360 nan 0.000 0.419 46 V N 5.194 125.120 119.914 0.020 0.000 2.569 46 V HA 0.391 4.527 4.120 0.026 0.000 0.301 46 V C -0.600 175.508 176.094 0.022 0.000 1.044 46 V CA -0.285 62.030 62.300 0.024 0.000 0.874 46 V CB 1.507 33.353 31.823 0.039 0.000 1.002 46 V HN 0.953 nan 8.190 nan 0.000 0.424 47 N N 4.989 123.699 118.700 0.016 0.000 2.725 47 N HA -0.174 4.581 4.740 0.026 0.000 0.251 47 N C 0.507 176.024 175.510 0.012 0.000 1.031 47 N CA 1.445 54.503 53.050 0.014 0.000 0.720 47 N CB -0.953 37.544 38.487 0.017 0.000 0.930 47 N HN 0.979 nan 8.380 nan 0.000 0.543 48 D N -2.539 117.866 120.400 0.008 0.000 2.946 48 D HA -0.236 4.419 4.640 0.026 0.000 0.202 48 D C -0.309 175.997 176.300 0.009 0.000 1.068 48 D CA 1.169 55.172 54.000 0.006 0.000 1.011 48 D CB -0.635 40.169 40.800 0.006 0.000 1.105 48 D HN 0.648 nan 8.370 nan 0.000 0.425 49 R N 1.000 121.509 120.500 0.016 0.000 2.216 49 R HA 0.315 4.670 4.340 0.026 0.000 0.332 49 R C 0.451 176.762 176.300 0.019 0.000 1.056 49 R CA 0.012 56.125 56.100 0.022 0.000 0.901 49 R CB 1.314 31.635 30.300 0.034 0.000 1.039 49 R HN 0.156 nan 8.270 nan 0.000 0.456 50 Q N 1.792 121.599 119.800 0.011 0.000 2.312 50 Q HA 0.612 4.967 4.340 0.026 0.000 0.263 50 Q C -0.782 175.214 176.000 -0.007 0.000 0.995 50 Q CA -0.624 55.170 55.803 -0.014 0.000 0.853 50 Q CB 2.053 30.771 28.738 -0.033 0.000 1.300 50 Q HN 0.832 nan 8.270 nan 0.000 0.448 51 G N 1.753 110.527 108.800 -0.044 0.000 2.441 51 G HA2 0.331 4.306 3.960 0.026 0.000 0.294 51 G HA3 0.331 4.306 3.960 0.026 0.000 0.294 51 G C -1.872 172.970 174.900 -0.098 0.000 1.393 51 G CA -0.866 44.224 45.100 -0.017 0.000 0.796 51 G HN 0.475 nan 8.290 nan 0.000 0.494 52 F N 0.601 120.638 119.950 0.146 0.000 2.410 52 F HA 0.560 5.100 4.527 0.022 0.000 0.348 52 F C 1.019 176.960 175.800 0.236 0.000 1.106 52 F CA -0.223 57.896 58.000 0.198 0.000 1.163 52 F CB 1.800 40.908 39.000 0.180 0.000 1.129 52 F HN 0.383 nan 8.300 nan 0.000 0.516 53 V N 1.062 121.187 119.914 0.351 0.000 3.074 53 V HA 0.693 4.828 4.120 0.026 0.000 0.314 53 V C -2.912 173.159 176.094 -0.038 0.000 1.117 53 V CA -3.358 59.007 62.300 0.108 0.000 1.014 53 V CB 1.829 33.633 31.823 -0.031 0.000 1.057 53 V HN 0.409 nan 8.190 nan 0.000 0.438 54 P HA 0.267 nan 4.420 nan 0.000 0.266 54 P C 0.650 177.511 177.300 -0.732 0.000 1.215 54 P CA 0.492 63.049 63.100 -0.904 0.000 0.763 54 P CB 1.100 31.974 31.700 -1.375 0.000 0.806 55 A N 4.561 126.854 122.820 -0.878 0.000 1.972 55 A HA -0.092 4.244 4.320 0.026 0.000 0.219 55 A C 2.219 179.311 177.584 -0.820 0.000 1.169 55 A CA 1.953 53.273 52.037 -1.195 0.000 0.635 55 A CB -1.533 16.303 19.000 -1.941 0.000 0.810 55 A HN 0.602 nan 8.150 nan 0.000 0.446 56 G N -2.551 105.872 108.800 -0.629 0.000 2.625 56 G HA2 -0.070 3.906 3.960 0.026 0.000 0.214 56 G HA3 -0.070 3.906 3.960 0.026 0.000 0.214 56 G C 0.976 175.922 174.900 0.078 0.000 1.132 56 G CA 0.666 45.588 45.100 -0.296 0.000 0.782 56 G HN 0.521 nan 8.290 nan 0.000 0.538 57 Y N -0.222 119.957 120.300 -0.202 0.000 2.458 57 Y HA 0.313 4.875 4.550 0.020 0.000 0.256 57 Y C 0.983 176.778 175.900 -0.174 0.000 1.159 57 Y CA -1.261 56.822 58.100 -0.028 0.000 1.261 57 Y CB -0.084 38.357 38.460 -0.032 0.000 1.119 57 Y HN 0.121 nan 8.280 nan 0.000 0.524 58 V N -1.270 118.609 119.914 -0.058 0.000 3.102 58 V HA 0.667 4.803 4.120 0.026 0.000 0.312 58 V C -0.752 175.312 176.094 -0.050 0.000 1.135 58 V CA -1.498 60.769 62.300 -0.055 0.000 1.022 58 V CB 2.568 34.419 31.823 0.046 0.000 1.056 58 V HN 0.123 nan 8.190 nan 0.000 0.436 59 K N 1.297 121.694 120.400 -0.005 0.000 2.292 59 K HA 0.607 4.943 4.320 0.026 0.000 0.257 59 K C -0.751 175.919 176.600 0.117 0.000 0.940 59 K CA -0.758 55.551 56.287 0.038 0.000 0.811 59 K CB 2.374 34.868 32.500 -0.009 0.000 1.120 59 K HN 0.747 nan 8.250 nan 0.000 0.428 60 K N 4.019 124.533 120.400 0.191 0.000 2.322 60 K HA 0.149 4.485 4.320 0.026 0.000 0.283 60 K C -0.578 176.063 176.600 0.069 0.000 1.042 60 K CA -0.476 55.910 56.287 0.164 0.000 0.958 60 K CB 0.518 33.138 32.500 0.200 0.000 0.984 60 K HN 0.622 nan 8.250 nan 0.000 0.473 61 L N 6.067 127.310 121.223 0.034 0.000 2.312 61 L HA 0.206 4.561 4.340 0.026 0.000 0.287 61 L C -0.391 176.480 176.870 0.002 0.000 1.091 61 L CA -0.325 54.523 54.840 0.014 0.000 0.846 61 L CB -0.155 41.907 42.059 0.005 0.000 1.219 61 L HN 0.806 nan 8.230 nan 0.000 0.439 62 D N 0.000 120.404 120.400 0.007 0.000 0.000 62 D HA 0.000 4.656 4.640 0.026 0.000 0.000 62 D CA 0.000 54.000 54.000 -0.000 0.000 0.000 62 D CB 0.000 40.800 40.800 0.001 0.000 0.000 62 D HN 0.000 nan 8.370 nan 0.000 0.000