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 1ca6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKVKFKYKG EEKEVDTSKI KKVWRVGKMV SFTYDDNGKT GRGAVSEKDA DATA SEQUENCE PKELLDMLAR AEREKK 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 0.000 176.277 176.300 -0.038 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 V N 2.983 122.867 119.914 -0.049 0.000 2.481 2 V HA 0.426 4.525 4.120 -0.034 0.000 0.286 2 V C -0.560 175.493 176.094 -0.068 0.000 1.042 2 V CA -0.656 61.611 62.300 -0.054 0.000 0.928 2 V CB 1.441 33.229 31.823 -0.059 0.000 0.986 2 V HN 0.313 nan 8.190 nan 0.000 0.462 3 K N 3.457 123.823 120.400 -0.057 0.000 2.182 3 K HA 0.547 4.846 4.320 -0.034 0.000 0.262 3 K C -0.602 175.968 176.600 -0.050 0.000 0.957 3 K CA -0.537 55.714 56.287 -0.059 0.000 0.842 3 K CB 2.064 34.539 32.500 -0.042 0.000 1.099 3 K HN 0.583 nan 8.250 nan 0.000 0.438 4 V N 0.784 120.669 119.914 -0.049 0.000 2.347 4 V HA 0.442 4.541 4.120 -0.034 0.000 0.280 4 V C -0.277 175.920 176.094 0.172 0.000 1.021 4 V CA -0.780 61.528 62.300 0.013 0.000 0.847 4 V CB 1.001 32.745 31.823 -0.132 0.000 0.990 4 V HN 0.408 nan 8.190 nan 0.000 0.444 5 K N 6.414 126.887 120.400 0.121 0.000 2.227 5 K HA 0.591 4.891 4.320 -0.034 0.000 0.280 5 K C -0.744 175.967 176.600 0.185 0.000 1.041 5 K CA 0.049 56.372 56.287 0.061 0.000 0.905 5 K CB 1.325 33.828 32.500 0.005 0.000 1.068 5 K HN 0.907 nan 8.250 nan 0.000 0.470 6 F N -0.584 119.399 119.950 0.054 0.000 2.654 6 F HA 0.455 4.964 4.527 -0.030 0.000 0.308 6 F C -0.657 175.205 175.800 0.103 0.000 1.108 6 F CA -1.517 56.541 58.000 0.097 0.000 0.957 6 F CB 1.052 40.158 39.000 0.175 0.000 1.309 6 F HN 0.265 nan 8.300 nan 0.000 0.446 7 K N 1.839 122.335 120.400 0.161 0.000 2.211 7 K HA 0.544 4.843 4.320 -0.034 0.000 0.275 7 K C -2.306 174.466 176.600 0.286 0.000 1.024 7 K CA -0.484 55.862 56.287 0.099 0.000 0.887 7 K CB 1.501 34.041 32.500 0.067 0.000 1.084 7 K HN 0.840 nan 8.250 nan 0.000 0.463 8 Y N 3.010 123.347 120.300 0.062 0.000 2.322 8 Y HA 0.192 4.722 4.550 -0.034 0.000 0.324 8 Y C -0.929 175.006 175.900 0.058 0.000 1.027 8 Y CA -0.662 57.511 58.100 0.120 0.000 1.179 8 Y CB 1.314 39.922 38.460 0.247 0.000 1.136 8 Y HN 0.764 nan 8.280 nan 0.000 0.449 9 K N 3.910 124.196 120.400 -0.189 0.000 3.162 9 K HA -0.207 4.093 4.320 -0.034 0.000 0.268 9 K C 0.947 177.521 176.600 -0.043 0.000 1.062 9 K CA 1.023 57.231 56.287 -0.131 0.000 0.769 9 K CB -1.745 30.713 32.500 -0.071 0.000 1.274 9 K HN 1.323 nan 8.250 nan 0.000 0.478 10 G N -0.130 108.647 108.800 -0.038 0.000 2.550 10 G HA2 -0.391 3.549 3.960 -0.034 0.000 0.233 10 G HA3 -0.391 3.549 3.960 -0.034 0.000 0.233 10 G C -0.003 174.891 174.900 -0.009 0.000 1.170 10 G CA 0.503 45.592 45.100 -0.019 0.000 0.693 10 G HN 0.488 nan 8.290 nan 0.000 0.512 11 E N 1.945 122.146 120.200 0.003 0.000 2.606 11 E HA 0.223 4.553 4.350 -0.034 0.000 0.248 11 E C 0.100 176.668 176.600 -0.053 0.000 1.005 11 E CA 0.131 56.525 56.400 -0.011 0.000 0.946 11 E CB 0.533 30.243 29.700 0.017 0.000 0.928 11 E HN 0.287 nan 8.360 nan 0.000 0.494 12 E N 4.565 124.718 120.200 -0.078 0.000 2.122 12 E HA -0.019 4.311 4.350 -0.034 0.000 0.288 12 E C 0.179 176.655 176.600 -0.206 0.000 1.260 12 E CA -0.177 56.151 56.400 -0.119 0.000 1.344 12 E CB -0.130 29.529 29.700 -0.068 0.000 1.337 12 E HN 0.393 nan 8.360 nan 0.000 0.484 13 K N 1.191 121.370 120.400 -0.369 0.000 2.731 13 K HA 0.258 4.558 4.320 -0.034 0.000 0.284 13 K C 0.252 176.493 176.600 -0.599 0.000 1.027 13 K CA -0.354 55.660 56.287 -0.454 0.000 1.040 13 K CB 0.605 32.851 32.500 -0.424 0.000 1.334 13 K HN 0.138 nan 8.250 nan 0.000 0.498 14 E N -1.891 118.035 120.200 -0.456 0.000 2.437 14 E HA 0.537 4.866 4.350 -0.034 0.000 0.280 14 E C -1.822 174.748 176.600 -0.050 0.000 1.044 14 E CA -1.158 55.125 56.400 -0.195 0.000 0.826 14 E CB 1.760 31.395 29.700 -0.108 0.000 1.358 14 E HN 0.407 nan 8.360 nan 0.000 0.459 15 V N 0.433 120.349 119.914 0.003 0.000 3.077 15 V HA 0.394 4.494 4.120 -0.034 0.000 0.299 15 V C -1.621 174.392 176.094 -0.136 0.000 1.276 15 V CA -0.741 61.473 62.300 -0.144 0.000 0.993 15 V CB 1.969 33.521 31.823 -0.452 0.000 1.076 15 V HN 0.911 nan 8.190 nan 0.000 0.434 16 D N 2.849 123.181 120.400 -0.114 0.000 2.345 16 D HA 0.149 4.769 4.640 -0.034 0.000 0.247 16 D C 1.284 177.508 176.300 -0.128 0.000 1.108 16 D CA 0.513 54.457 54.000 -0.094 0.000 0.894 16 D CB 2.210 42.978 40.800 -0.054 0.000 1.203 16 D HN 0.905 nan 8.370 nan 0.000 0.430 17 T N -0.318 114.158 114.554 -0.130 0.000 2.897 17 T HA -0.195 4.134 4.350 -0.034 0.000 0.271 17 T C 1.718 176.359 174.700 -0.099 0.000 1.084 17 T CA 1.362 63.372 62.100 -0.150 0.000 1.123 17 T CB -0.209 68.582 68.868 -0.130 0.000 0.865 17 T HN 0.335 nan 8.240 nan 0.000 0.496 18 S N 0.536 116.199 115.700 -0.063 0.000 2.561 18 S HA 0.152 4.601 4.470 -0.034 0.000 0.225 18 S C 1.749 176.343 174.600 -0.010 0.000 0.977 18 S CA -0.178 58.003 58.200 -0.032 0.000 0.926 18 S CB -0.145 63.042 63.200 -0.021 0.000 0.769 18 S HN 0.281 nan 8.310 nan 0.000 0.533 19 K N 0.768 121.161 120.400 -0.011 0.000 2.361 19 K HA 0.384 4.684 4.320 -0.034 0.000 0.194 19 K C 0.248 176.904 176.600 0.093 0.000 1.032 19 K CA -0.091 56.226 56.287 0.050 0.000 1.048 19 K CB 0.081 32.624 32.500 0.072 0.000 0.842 19 K HN 0.476 nan 8.250 nan 0.000 0.526 20 I N 2.212 122.789 120.570 0.012 0.000 2.452 20 I HA -0.037 4.112 4.170 -0.034 0.000 0.287 20 I C 1.238 177.390 176.117 0.057 0.000 1.079 20 I CA 0.247 61.562 61.300 0.025 0.000 1.387 20 I CB 0.769 38.663 38.000 -0.176 0.000 1.404 20 I HN -0.014 nan 8.210 nan 0.000 0.522 21 K N 4.767 125.234 120.400 0.112 0.000 2.128 21 K HA 0.083 4.382 4.320 -0.034 0.000 0.202 21 K C 0.538 177.206 176.600 0.114 0.000 1.050 21 K CA 0.739 57.084 56.287 0.095 0.000 0.966 21 K CB 0.264 32.819 32.500 0.091 0.000 0.759 21 K HN 0.397 nan 8.250 nan 0.000 0.454 22 K N 0.855 121.361 120.400 0.177 0.000 2.464 22 K HA 0.349 4.649 4.320 -0.034 0.000 0.253 22 K C -1.731 175.044 176.600 0.293 0.000 0.933 22 K CA -0.631 55.803 56.287 0.244 0.000 0.801 22 K CB 2.192 34.878 32.500 0.310 0.000 1.271 22 K HN -0.208 nan 8.250 nan 0.000 0.430 23 V N 2.862 122.944 119.914 0.279 0.000 2.789 23 V HA 0.737 4.837 4.120 -0.034 0.000 0.311 23 V C -1.422 174.868 176.094 0.326 0.000 1.073 23 V CA -0.716 61.691 62.300 0.179 0.000 0.921 23 V CB 1.227 33.092 31.823 0.071 0.000 1.009 23 V HN 0.981 nan 8.190 nan 0.000 0.426 24 W N 2.228 123.561 121.300 0.056 0.000 3.275 24 W HA 0.779 5.438 4.660 -0.002 0.000 0.306 24 W C -1.361 175.177 176.519 0.031 0.000 1.259 24 W CA -0.943 56.421 57.345 0.032 0.000 1.194 24 W CB 1.350 30.821 29.460 0.017 0.000 1.375 24 W HN 0.604 nan 8.180 nan 0.000 0.564 25 R N 1.524 122.154 120.500 0.217 0.000 2.540 25 R HA 0.735 5.055 4.340 -0.034 0.000 0.287 25 R C -1.498 174.922 176.300 0.200 0.000 0.980 25 R CA -0.813 55.352 56.100 0.108 0.000 0.966 25 R CB 1.909 32.255 30.300 0.077 0.000 1.106 25 R HN 0.630 nan 8.270 nan 0.000 0.480 26 V N 4.263 124.251 119.914 0.123 0.000 2.467 26 V HA 0.340 4.439 4.120 -0.034 0.000 0.260 26 V C 0.685 176.822 176.094 0.072 0.000 0.963 26 V CA 0.199 62.581 62.300 0.137 0.000 0.856 26 V CB 0.327 32.247 31.823 0.162 0.000 1.087 26 V HN 1.203 nan 8.190 nan 0.000 0.467 27 G N 3.689 112.526 108.800 0.061 0.000 2.650 27 G HA2 -0.223 3.716 3.960 -0.034 0.000 0.264 27 G HA3 -0.223 3.716 3.960 -0.034 0.000 0.264 27 G C 0.540 175.458 174.900 0.030 0.000 1.263 27 G CA 0.289 45.413 45.100 0.041 0.000 0.960 27 G HN 0.443 nan 8.290 nan 0.000 0.548 28 K N 0.576 120.989 120.400 0.023 0.000 2.373 28 K HA 0.371 4.671 4.320 -0.034 0.000 0.202 28 K C 0.975 177.581 176.600 0.009 0.000 1.025 28 K CA 0.069 56.366 56.287 0.016 0.000 1.115 28 K CB 0.434 32.944 32.500 0.015 0.000 0.858 28 K HN 0.587 nan 8.250 nan 0.000 0.525 29 M N 1.484 121.086 119.600 0.004 0.000 2.157 29 M HA 0.195 4.655 4.480 -0.034 0.000 0.354 29 M C -0.981 175.282 176.300 -0.062 0.000 1.170 29 M CA -0.488 54.800 55.300 -0.021 0.000 1.060 29 M CB 0.969 33.558 32.600 -0.018 0.000 1.615 29 M HN -0.286 nan 8.290 nan 0.000 0.460 30 V N 4.430 124.299 119.914 -0.075 0.000 2.350 30 V HA 0.390 4.489 4.120 -0.034 0.000 0.276 30 V C -0.020 175.937 176.094 -0.228 0.000 1.028 30 V CA -0.421 61.810 62.300 -0.115 0.000 0.860 30 V CB 1.065 32.870 31.823 -0.030 0.000 0.990 30 V HN 0.930 nan 8.190 nan 0.000 0.453 31 S N 4.615 119.978 115.700 -0.562 0.000 2.593 31 S HA 0.965 5.415 4.470 -0.034 0.000 0.297 31 S C -0.842 173.088 174.600 -1.117 0.000 1.112 31 S CA -0.449 57.138 58.200 -1.023 0.000 1.043 31 S CB 1.122 63.448 63.200 -1.457 0.000 1.054 31 S HN 0.660 nan 8.310 nan 0.000 0.516 32 F N -0.642 118.756 119.950 -0.921 0.000 2.741 32 F HA 0.681 5.186 4.527 -0.038 0.000 0.311 32 F C -0.659 174.974 175.800 -0.277 0.000 1.149 32 F CA -1.048 56.620 58.000 -0.554 0.000 0.930 32 F CB 0.871 39.676 39.000 -0.325 0.000 1.312 32 F HN 0.478 nan 8.300 nan 0.000 0.450 33 T N -0.320 114.362 114.554 0.214 0.000 2.887 33 T HA 0.806 5.136 4.350 -0.034 0.000 0.288 33 T C -1.408 173.442 174.700 0.250 0.000 1.021 33 T CA -0.669 61.506 62.100 0.124 0.000 1.000 33 T CB 1.863 70.804 68.868 0.123 0.000 1.034 33 T HN 1.244 nan 8.240 nan 0.000 0.467 34 Y N -0.860 119.502 120.300 0.103 0.000 2.562 34 Y HA 0.675 5.205 4.550 -0.033 0.000 0.345 34 Y C -0.838 175.095 175.900 0.054 0.000 1.045 34 Y CA -1.641 56.505 58.100 0.077 0.000 1.028 34 Y CB 0.980 39.489 38.460 0.082 0.000 1.297 34 Y HN 0.668 nan 8.280 nan 0.000 0.463 35 D N 2.148 122.663 120.400 0.192 0.000 2.348 35 D HA 0.051 4.670 4.640 -0.034 0.000 0.259 35 D C -1.030 175.394 176.300 0.206 0.000 1.296 35 D CA 0.351 54.419 54.000 0.113 0.000 0.931 35 D CB 0.314 41.169 40.800 0.092 0.000 1.067 35 D HN 0.618 nan 8.370 nan 0.000 0.503 36 D N 3.412 123.874 120.400 0.102 0.000 2.359 36 D HA 0.057 4.676 4.640 -0.034 0.000 0.230 36 D C 0.057 176.416 176.300 0.099 0.000 1.118 36 D CA -0.504 53.601 54.000 0.174 0.000 0.844 36 D CB -0.057 40.788 40.800 0.075 0.000 1.059 36 D HN 0.594 nan 8.370 nan 0.000 0.493 37 N N 2.971 121.735 118.700 0.106 0.000 2.730 37 N HA -0.222 4.498 4.740 -0.034 0.000 0.266 37 N C 0.606 176.144 175.510 0.046 0.000 0.949 37 N CA 1.225 54.315 53.050 0.067 0.000 0.829 37 N CB -1.574 36.950 38.487 0.060 0.000 0.916 37 N HN 0.679 nan 8.380 nan 0.000 0.558 38 G N -1.336 107.489 108.800 0.041 0.000 2.417 38 G HA2 -0.224 3.716 3.960 -0.034 0.000 0.291 38 G HA3 -0.224 3.716 3.960 -0.034 0.000 0.291 38 G C -0.381 174.528 174.900 0.015 0.000 1.094 38 G CA 0.360 45.475 45.100 0.026 0.000 1.146 38 G HN 0.961 nan 8.290 nan 0.000 0.519 39 K N -0.871 119.532 120.400 0.005 0.000 2.736 39 K HA 0.511 4.811 4.320 -0.034 0.000 0.290 39 K C -1.157 175.405 176.600 -0.063 0.000 1.033 39 K CA -0.483 55.793 56.287 -0.019 0.000 0.852 39 K CB 0.648 33.142 32.500 -0.010 0.000 1.494 39 K HN 0.184 nan 8.250 nan 0.000 0.378 40 T N 1.286 115.782 114.554 -0.097 0.000 2.772 40 T HA 0.518 4.847 4.350 -0.034 0.000 0.288 40 T C -0.130 174.404 174.700 -0.277 0.000 0.994 40 T CA -0.529 61.467 62.100 -0.174 0.000 0.951 40 T CB 1.377 70.183 68.868 -0.103 0.000 0.933 40 T HN 0.611 nan 8.240 nan 0.000 0.447 41 G N 2.525 110.970 108.800 -0.592 0.000 2.552 41 G HA2 0.784 4.724 3.960 -0.034 0.000 0.324 41 G HA3 0.784 4.724 3.960 -0.034 0.000 0.324 41 G C -0.814 173.618 174.900 -0.780 0.000 1.217 41 G CA -0.879 43.794 45.100 -0.713 0.000 0.989 41 G HN 0.540 nan 8.290 nan 0.000 0.490 42 R N -1.777 118.330 120.500 -0.656 0.000 2.888 42 R HA 0.789 5.109 4.340 -0.034 0.000 0.266 42 R C -0.096 175.673 176.300 -0.884 0.000 1.020 42 R CA -0.188 55.523 56.100 -0.647 0.000 0.963 42 R CB 2.428 32.420 30.300 -0.513 0.000 1.197 42 R HN 0.967 nan 8.270 nan 0.000 0.481 43 G N -0.618 107.458 108.800 -1.207 0.000 2.601 43 G HA2 0.679 4.619 3.960 -0.034 0.000 0.291 43 G HA3 0.679 4.619 3.960 -0.034 0.000 0.291 43 G C -1.938 171.983 174.900 -1.633 0.000 1.456 43 G CA -0.211 43.979 45.100 -1.516 0.000 0.804 43 G HN 0.649 nan 8.290 nan 0.000 0.499 44 A N -0.800 121.559 122.820 -0.768 0.000 2.566 44 A HA 0.948 5.247 4.320 -0.034 0.000 0.297 44 A C -0.660 176.913 177.584 -0.019 0.000 1.059 44 A CA -0.047 51.753 52.037 -0.394 0.000 0.691 44 A CB 1.513 20.369 19.000 -0.239 0.000 1.282 44 A HN 2.338 nan 8.150 nan 0.000 0.401 45 V N -0.872 119.067 119.914 0.041 0.000 3.130 45 V HA 0.915 5.014 4.120 -0.034 0.000 0.310 45 V C 0.118 176.238 176.094 0.043 0.000 1.158 45 V CA -0.359 62.000 62.300 0.098 0.000 1.029 45 V CB 1.405 33.318 31.823 0.150 0.000 1.057 45 V HN 1.484 nan 8.190 nan 0.000 0.436 46 S N 0.035 115.761 115.700 0.043 0.000 2.576 46 S HA 0.191 4.641 4.470 -0.034 0.000 0.276 46 S C 0.990 175.603 174.600 0.022 0.000 1.339 46 S CA 0.566 58.781 58.200 0.026 0.000 1.039 46 S CB 0.879 64.095 63.200 0.027 0.000 0.902 46 S HN 1.060 nan 8.310 nan 0.000 0.516 47 E N 2.662 122.870 120.200 0.013 0.000 2.209 47 E HA -0.210 4.119 4.350 -0.034 0.000 0.196 47 E C 1.806 178.412 176.600 0.010 0.000 0.993 47 E CA 1.593 57.998 56.400 0.009 0.000 0.819 47 E CB -0.034 29.671 29.700 0.008 0.000 0.745 47 E HN 0.786 nan 8.360 nan 0.000 0.477 48 K N -0.122 120.285 120.400 0.013 0.000 2.062 48 K HA -0.106 4.193 4.320 -0.034 0.000 0.205 48 K C 0.939 177.547 176.600 0.013 0.000 1.051 48 K CA 1.496 57.790 56.287 0.011 0.000 0.941 48 K CB -0.002 32.505 32.500 0.012 0.000 0.719 48 K HN -0.032 nan 8.250 nan 0.000 0.440 49 D N 1.497 121.909 120.400 0.020 0.000 2.324 49 D HA 0.112 4.732 4.640 -0.034 0.000 0.235 49 D C -0.249 176.066 176.300 0.024 0.000 1.095 49 D CA 0.264 54.278 54.000 0.024 0.000 0.871 49 D CB 0.305 41.127 40.800 0.036 0.000 0.906 49 D HN 0.382 nan 8.370 nan 0.000 0.522 50 A N 2.189 125.017 122.820 0.014 0.000 2.289 50 A HA 0.475 4.775 4.320 -0.034 0.000 0.298 50 A C -2.102 175.475 177.584 -0.012 0.000 1.208 50 A CA -1.184 50.853 52.037 0.000 0.000 0.845 50 A CB 0.601 19.598 19.000 -0.004 0.000 1.125 50 A HN -0.079 nan 8.150 nan 0.000 0.517 51 P HA 0.104 nan 4.420 nan 0.000 0.274 51 P C 0.391 177.671 177.300 -0.032 0.000 1.231 51 P CA -0.370 62.713 63.100 -0.028 0.000 0.790 51 P CB 0.962 32.639 31.700 -0.039 0.000 0.951 52 K N 1.260 121.644 120.400 -0.025 0.000 2.218 52 K HA -0.238 4.062 4.320 -0.034 0.000 0.205 52 K C 1.733 178.314 176.600 -0.031 0.000 1.046 52 K CA 1.712 57.985 56.287 -0.023 0.000 0.933 52 K CB -0.053 32.436 32.500 -0.017 0.000 0.728 52 K HN 0.343 nan 8.250 nan 0.000 0.454 53 E N 0.610 120.786 120.200 -0.041 0.000 2.153 53 E HA -0.179 4.150 4.350 -0.034 0.000 0.194 53 E C 1.741 178.302 176.600 -0.065 0.000 0.988 53 E CA 0.831 57.202 56.400 -0.049 0.000 0.811 53 E CB -0.140 29.526 29.700 -0.058 0.000 0.746 53 E HN 0.281 nan 8.360 nan 0.000 0.466 54 L N -0.078 121.096 121.223 -0.081 0.000 2.156 54 L HA 0.041 4.360 4.340 -0.034 0.000 0.208 54 L C 1.845 178.678 176.870 -0.061 0.000 1.095 54 L CA 1.366 56.144 54.840 -0.104 0.000 0.770 54 L CB -0.196 41.779 42.059 -0.139 0.000 0.914 54 L HN 0.241 nan 8.230 nan 0.000 0.439 55 L N -1.036 120.164 121.223 -0.039 0.000 2.291 55 L HA -0.088 4.232 4.340 -0.034 0.000 0.214 55 L C 1.803 178.665 176.870 -0.014 0.000 1.120 55 L CA 0.436 55.264 54.840 -0.020 0.000 0.799 55 L CB -0.638 41.413 42.059 -0.013 0.000 0.925 55 L HN 0.219 nan 8.230 nan 0.000 0.446 56 D N 0.014 120.401 120.400 -0.020 0.000 2.162 56 D HA -0.086 4.534 4.640 -0.034 0.000 0.203 56 D C 2.366 178.660 176.300 -0.010 0.000 0.967 56 D CA 1.061 55.053 54.000 -0.013 0.000 0.840 56 D CB 0.025 40.814 40.800 -0.017 0.000 0.972 56 D HN 0.251 nan 8.370 nan 0.000 0.482 57 M N 0.039 119.626 119.600 -0.021 0.000 2.080 57 M HA -0.151 4.308 4.480 -0.034 0.000 0.260 57 M C 2.134 178.439 176.300 0.008 0.000 1.068 57 M CA 0.946 56.237 55.300 -0.014 0.000 1.109 57 M CB -0.203 32.373 32.600 -0.039 0.000 1.342 57 M HN 0.038 nan 8.290 nan 0.000 0.405 58 L N 0.770 121.997 121.223 0.008 0.000 2.046 58 L HA -0.076 4.243 4.340 -0.034 0.000 0.208 58 L C 2.565 179.455 176.870 0.033 0.000 1.077 58 L CA 2.122 56.980 54.840 0.031 0.000 0.747 58 L CB -0.950 41.122 42.059 0.022 0.000 0.896 58 L HN 0.210 nan 8.230 nan 0.000 0.432 59 A N -0.378 122.453 122.820 0.019 0.000 1.940 59 A HA -0.222 4.077 4.320 -0.034 0.000 0.219 59 A C 2.387 179.983 177.584 0.020 0.000 1.176 59 A CA 1.805 53.853 52.037 0.018 0.000 0.631 59 A CB -0.539 18.467 19.000 0.010 0.000 0.814 59 A HN 0.531 nan 8.150 nan 0.000 0.446 60 R N -0.646 119.865 120.500 0.018 0.000 2.092 60 R HA -0.020 4.299 4.340 -0.034 0.000 0.231 60 R C 2.461 178.778 176.300 0.028 0.000 1.119 60 R CA 1.110 57.221 56.100 0.019 0.000 0.970 60 R CB -0.447 29.862 30.300 0.014 0.000 0.864 60 R HN 0.514 nan 8.270 nan 0.000 0.440 61 A N 1.641 124.485 122.820 0.040 0.000 1.898 61 A HA -0.138 4.162 4.320 -0.034 0.000 0.216 61 A C 1.922 179.536 177.584 0.050 0.000 1.181 61 A CA 1.097 53.167 52.037 0.055 0.000 0.620 61 A CB -0.159 18.893 19.000 0.087 0.000 0.819 61 A HN 0.165 nan 8.150 nan 0.000 0.442 62 E N 0.141 120.370 120.200 0.049 0.000 2.153 62 E HA -0.203 4.127 4.350 -0.034 0.000 0.194 62 E C 1.916 178.534 176.600 0.030 0.000 0.988 62 E CA 1.466 57.891 56.400 0.043 0.000 0.811 62 E CB -0.308 29.417 29.700 0.042 0.000 0.746 62 E HN 0.879 nan 8.360 nan 0.000 0.466 63 R N 1.171 121.685 120.500 0.025 0.000 2.317 63 R HA 0.212 4.531 4.340 -0.034 0.000 0.208 63 R C 0.862 177.171 176.300 0.016 0.000 0.914 63 R CA -0.033 56.077 56.100 0.018 0.000 1.060 63 R CB 0.130 30.439 30.300 0.015 0.000 1.015 63 R HN -0.048 nan 8.270 nan 0.000 0.498 64 E N 2.241 122.452 120.200 0.019 0.000 2.331 64 E HA 0.116 4.445 4.350 -0.034 0.000 0.272 64 E C -0.881 175.726 176.600 0.012 0.000 1.036 64 E CA -0.333 56.077 56.400 0.016 0.000 0.864 64 E CB 0.848 30.561 29.700 0.020 0.000 1.035 64 E HN 0.170 nan 8.360 nan 0.000 0.408 65 K N 3.573 123.979 120.400 0.009 0.000 2.425 65 K HA 0.375 4.675 4.320 -0.034 0.000 0.259 65 K C -0.561 176.042 176.600 0.004 0.000 0.978 65 K CA -0.740 55.550 56.287 0.005 0.000 0.883 65 K CB 1.723 34.225 32.500 0.004 0.000 1.110 65 K HN 0.159 nan 8.250 nan 0.000 0.436 66 K N 0.000 120.401 120.400 0.002 0.000 2.780 66 K HA 0.000 4.299 4.320 -0.034 0.000 0.191 66 K CA 0.000 56.287 56.287 0.000 0.000 0.838 66 K CB 0.000 32.502 32.500 0.003 0.000 1.064 66 K HN 0.000 nan 8.250 nan 0.000 0.543