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 2fif_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRL 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 0.000 1 M C 0.000 176.223 176.300 -0.129 0.000 0.000 1 M CA 0.000 55.249 55.300 -0.085 0.000 0.000 1 M CB 0.000 32.552 32.600 -0.080 0.000 0.000 2 Q N 3.105 122.798 119.800 -0.178 0.000 2.230 2 Q HA 0.847 5.187 4.340 0.000 0.000 0.253 2 Q C -0.935 174.795 176.000 -0.450 0.000 0.919 2 Q CA -0.897 54.728 55.803 -0.297 0.000 0.908 2 Q CB 2.303 30.850 28.738 -0.317 0.000 1.245 2 Q HN 0.813 nan 8.270 nan 0.000 0.437 3 I N -1.798 118.486 120.570 -0.477 0.000 2.957 3 I HA 0.678 4.848 4.170 0.000 0.000 0.310 3 I C -1.319 174.433 176.117 -0.608 0.000 1.063 3 I CA -1.436 59.560 61.300 -0.505 0.000 1.033 3 I CB 1.602 39.458 38.000 -0.241 0.000 1.230 3 I HN 0.489 nan 8.210 nan 0.000 0.447 4 F N 2.546 122.484 119.950 -0.019 0.000 2.480 4 F HA 0.700 5.227 4.527 0.000 0.000 0.329 4 F C -0.247 175.532 175.800 -0.035 0.000 1.091 4 F CA -1.002 56.983 58.000 -0.024 0.000 0.972 4 F CB 2.099 41.087 39.000 -0.019 0.000 1.150 4 F HN 0.107 nan 8.300 nan 0.000 0.467 5 V N 3.395 123.387 119.914 0.129 0.000 2.409 5 V HA 0.357 4.477 4.120 0.000 0.000 0.290 5 V C -0.402 175.674 176.094 -0.030 0.000 1.017 5 V CA -1.129 61.189 62.300 0.029 0.000 0.841 5 V CB 1.371 33.202 31.823 0.013 0.000 1.003 5 V HN 0.571 nan 8.190 nan 0.000 0.426 6 K N 3.000 123.297 120.400 -0.171 0.000 2.172 6 K HA 0.553 4.873 4.320 0.000 0.000 0.276 6 K C 0.423 176.913 176.600 -0.182 0.000 1.013 6 K CA -0.296 55.842 56.287 -0.248 0.000 0.913 6 K CB 2.212 34.405 32.500 -0.512 0.000 1.055 6 K HN 0.849 nan 8.250 nan 0.000 0.461 7 T N -1.408 113.102 114.554 -0.073 0.000 2.884 7 T HA 0.328 4.678 4.350 0.000 0.000 0.277 7 T C 1.281 175.997 174.700 0.027 0.000 0.976 7 T CA -0.821 61.275 62.100 -0.007 0.000 0.956 7 T CB 0.523 69.392 68.868 0.001 0.000 1.113 7 T HN 0.457 nan 8.240 nan 0.000 0.554 8 L N 0.893 122.146 121.223 0.050 0.000 2.627 8 L HA 0.130 4.470 4.340 0.000 0.000 0.233 8 L C 2.151 179.041 176.870 0.033 0.000 1.144 8 L CA 0.745 55.620 54.840 0.058 0.000 0.892 8 L CB -0.455 41.634 42.059 0.051 0.000 1.039 8 L HN 1.008 nan 8.230 nan 0.000 0.442 9 T N -5.004 109.562 114.554 0.020 0.000 3.134 9 T HA 0.291 4.641 4.350 0.000 0.000 0.260 9 T C 1.345 176.049 174.700 0.005 0.000 1.027 9 T CA 0.365 62.472 62.100 0.011 0.000 0.913 9 T CB 0.816 69.688 68.868 0.008 0.000 1.046 9 T HN 0.358 nan 8.240 nan 0.000 0.553 10 G N 1.489 110.291 108.800 0.004 0.000 2.199 10 G HA2 -0.278 3.682 3.960 0.000 0.000 0.254 10 G HA3 -0.278 3.682 3.960 0.000 0.000 0.254 10 G C -0.004 174.884 174.900 -0.019 0.000 0.982 10 G CA 0.259 45.355 45.100 -0.007 0.000 0.632 10 G HN 0.809 nan 8.290 nan 0.000 0.529 11 K N 1.077 121.468 120.400 -0.015 0.000 2.270 11 K HA 0.508 4.828 4.320 0.000 0.000 0.276 11 K C -0.432 176.153 176.600 -0.026 0.000 1.023 11 K CA 0.362 56.640 56.287 -0.015 0.000 0.955 11 K CB 0.365 32.861 32.500 -0.006 0.000 0.975 11 K HN 0.075 nan 8.250 nan 0.000 0.471 12 T N 4.780 119.325 114.554 -0.016 0.000 2.809 12 T HA 0.404 4.754 4.350 0.000 0.000 0.284 12 T C -0.317 174.408 174.700 0.042 0.000 0.992 12 T CA -0.588 61.512 62.100 -0.001 0.000 0.957 12 T CB 0.442 69.292 68.868 -0.029 0.000 0.942 12 T HN 0.414 nan 8.240 nan 0.000 0.439 13 I N 2.905 123.510 120.570 0.057 0.000 2.336 13 I HA 0.313 4.483 4.170 0.000 0.000 0.292 13 I C 0.517 176.696 176.117 0.102 0.000 0.991 13 I CA -0.526 60.809 61.300 0.059 0.000 1.227 13 I CB 1.402 39.418 38.000 0.026 0.000 1.366 13 I HN 0.462 nan 8.210 nan 0.000 0.466 14 T N 7.063 121.673 114.554 0.094 0.000 2.799 14 T HA 0.574 4.924 4.350 0.000 0.000 0.286 14 T C -0.449 174.230 174.700 -0.035 0.000 0.973 14 T CA -0.373 61.759 62.100 0.054 0.000 1.035 14 T CB 1.086 70.018 68.868 0.107 0.000 0.932 14 T HN 0.087 nan 8.240 nan 0.000 0.469 15 L N 2.812 123.967 121.223 -0.113 0.000 2.381 15 L HA 0.555 4.895 4.340 0.000 0.000 0.268 15 L C -0.175 176.618 176.870 -0.128 0.000 0.997 15 L CA -0.956 53.825 54.840 -0.099 0.000 0.818 15 L CB 1.916 43.921 42.059 -0.090 0.000 1.310 15 L HN 0.553 nan 8.230 nan 0.000 0.416 16 E N 2.074 122.221 120.200 -0.088 0.000 2.146 16 E HA 0.626 4.976 4.350 0.000 0.000 0.282 16 E C -1.050 175.506 176.600 -0.074 0.000 0.989 16 E CA -0.291 56.059 56.400 -0.084 0.000 0.799 16 E CB 0.950 30.615 29.700 -0.058 0.000 1.088 16 E HN 0.383 nan 8.360 nan 0.000 0.397 17 V N 0.798 120.662 119.914 -0.083 0.000 3.181 17 V HA 0.711 4.831 4.120 0.000 0.000 0.308 17 V C -0.817 175.240 176.094 -0.062 0.000 1.214 17 V CA -0.990 61.268 62.300 -0.070 0.000 1.053 17 V CB 2.204 33.978 31.823 -0.082 0.000 1.069 17 V HN 0.513 nan 8.190 nan 0.000 0.441 18 E N 0.915 121.085 120.200 -0.050 0.000 2.277 18 E HA 0.491 4.841 4.350 0.000 0.000 0.266 18 E C -2.346 174.228 176.600 -0.043 0.000 0.901 18 E CA -2.074 54.300 56.400 -0.044 0.000 0.782 18 E CB 2.155 31.836 29.700 -0.033 0.000 1.228 18 E HN 0.483 nan 8.360 nan 0.000 0.424 19 P HA -0.169 nan 4.420 nan 0.000 0.217 19 P C 1.101 178.383 177.300 -0.029 0.000 1.148 19 P CA 1.521 64.597 63.100 -0.039 0.000 0.828 19 P CB 0.227 31.907 31.700 -0.034 0.000 0.783 20 S N -2.775 112.910 115.700 -0.025 0.000 2.603 20 S HA 0.020 4.490 4.470 0.000 0.000 0.220 20 S C 0.590 175.182 174.600 -0.015 0.000 0.967 20 S CA -0.166 58.022 58.200 -0.020 0.000 0.920 20 S CB -0.901 62.288 63.200 -0.018 0.000 0.773 20 S HN 0.008 nan 8.310 nan 0.000 0.529 21 D N 4.000 124.390 120.400 -0.017 0.000 2.458 21 D HA 0.172 4.812 4.640 0.000 0.000 0.243 21 D C 0.704 177.004 176.300 0.001 0.000 1.146 21 D CA 0.585 54.577 54.000 -0.013 0.000 0.877 21 D CB 1.159 41.946 40.800 -0.022 0.000 1.176 21 D HN 0.500 nan 8.370 nan 0.000 0.461 22 T N -0.316 114.242 114.554 0.006 0.000 2.860 22 T HA 0.102 4.452 4.350 0.000 0.000 0.299 22 T C 1.779 176.495 174.700 0.027 0.000 1.045 22 T CA -0.880 61.233 62.100 0.022 0.000 1.071 22 T CB 0.750 69.629 68.868 0.018 0.000 0.985 22 T HN 0.120 nan 8.240 nan 0.000 0.537 23 I N 0.677 121.277 120.570 0.050 0.000 2.286 23 I HA -0.108 4.062 4.170 0.000 0.000 0.248 23 I C 2.530 178.659 176.117 0.019 0.000 1.115 23 I CA 1.386 62.709 61.300 0.038 0.000 1.392 23 I CB -1.456 36.581 38.000 0.062 0.000 1.065 23 I HN 0.927 nan 8.210 nan 0.000 0.418 24 E N 1.080 121.293 120.200 0.022 0.000 2.077 24 E HA -0.264 4.086 4.350 0.000 0.000 0.193 24 E C 2.101 178.704 176.600 0.005 0.000 0.989 24 E CA 1.301 57.709 56.400 0.013 0.000 0.800 24 E CB -0.145 29.563 29.700 0.014 0.000 0.746 24 E HN 0.475 nan 8.360 nan 0.000 0.452 25 N N 0.290 118.992 118.700 0.004 0.000 2.166 25 N HA -0.151 4.589 4.740 0.000 0.000 0.186 25 N C 1.921 177.426 175.510 -0.008 0.000 1.019 25 N CA 1.445 54.493 53.050 -0.003 0.000 0.856 25 N CB 0.084 38.568 38.487 -0.005 0.000 0.993 25 N HN 0.072 nan 8.380 nan 0.000 0.426 26 V N 1.553 121.461 119.914 -0.010 0.000 2.407 26 V HA -0.175 3.945 4.120 0.000 0.000 0.248 26 V C 2.326 178.412 176.094 -0.013 0.000 1.055 26 V CA 1.521 63.810 62.300 -0.018 0.000 1.049 26 V CB -0.415 31.394 31.823 -0.024 0.000 0.662 26 V HN 0.310 nan 8.190 nan 0.000 0.455 27 K N 0.335 120.731 120.400 -0.006 0.000 2.097 27 K HA -0.102 4.218 4.320 0.000 0.000 0.206 27 K C 2.288 178.886 176.600 -0.003 0.000 1.049 27 K CA 1.392 57.677 56.287 -0.003 0.000 0.933 27 K CB -0.377 32.124 32.500 0.001 0.000 0.717 27 K HN 0.484 nan 8.250 nan 0.000 0.442 28 A N 1.878 124.696 122.820 -0.004 0.000 1.930 28 A HA -0.182 4.138 4.320 0.000 0.000 0.217 28 A C 1.841 179.421 177.584 -0.007 0.000 1.175 28 A CA 1.405 53.439 52.037 -0.004 0.000 0.627 28 A CB -0.229 18.768 19.000 -0.004 0.000 0.815 28 A HN 0.180 nan 8.150 nan 0.000 0.443 29 K N -0.356 120.038 120.400 -0.010 0.000 2.026 29 K HA -0.067 4.253 4.320 0.000 0.000 0.208 29 K C 1.763 178.357 176.600 -0.011 0.000 1.048 29 K CA 1.574 57.853 56.287 -0.013 0.000 0.929 29 K CB -0.402 32.085 32.500 -0.021 0.000 0.713 29 K HN 0.513 nan 8.250 nan 0.000 0.439 30 I N 1.349 121.913 120.570 -0.010 0.000 2.264 30 I HA -0.315 3.856 4.170 0.000 0.000 0.248 30 I C 2.835 178.951 176.117 -0.003 0.000 1.111 30 I CA 1.251 62.547 61.300 -0.006 0.000 1.382 30 I CB -0.226 37.772 38.000 -0.004 0.000 1.060 30 I HN 0.305 nan 8.210 nan 0.000 0.418 31 Q N 0.773 120.571 119.800 -0.002 0.000 2.119 31 Q HA -0.233 4.107 4.340 0.000 0.000 0.201 31 Q C 1.676 177.675 176.000 -0.002 0.000 0.972 31 Q CA 1.638 57.440 55.803 -0.001 0.000 0.847 31 Q CB 0.086 28.823 28.738 -0.001 0.000 0.903 31 Q HN 0.434 nan 8.270 nan 0.000 0.433 32 D N 0.884 121.282 120.400 -0.003 0.000 2.104 32 D HA -0.188 4.452 4.640 0.000 0.000 0.194 32 D C 1.677 177.976 176.300 -0.002 0.000 0.994 32 D CA 1.863 55.861 54.000 -0.003 0.000 0.830 32 D CB -0.045 40.752 40.800 -0.005 0.000 0.959 32 D HN 0.519 nan 8.370 nan 0.000 0.452 33 K N -0.166 120.233 120.400 -0.002 0.000 2.356 33 K HA 0.087 4.407 4.320 0.000 0.000 0.195 33 K C 1.024 177.624 176.600 0.001 0.000 1.037 33 K CA 0.618 56.905 56.287 -0.001 0.000 1.014 33 K CB 0.463 32.963 32.500 -0.001 0.000 0.815 33 K HN -0.086 nan 8.250 nan 0.000 0.507 34 E N 0.215 120.416 120.200 0.001 0.000 2.514 34 E HA 0.107 4.457 4.350 0.000 0.000 0.215 34 E C 0.947 177.549 176.600 0.002 0.000 0.946 34 E CA 0.609 57.010 56.400 0.003 0.000 1.038 34 E CB 1.177 30.879 29.700 0.003 0.000 1.069 34 E HN 0.491 nan 8.360 nan 0.000 0.503 35 G N 2.103 110.904 108.800 0.002 0.000 2.184 35 G HA2 -0.298 3.662 3.960 0.000 0.000 0.264 35 G HA3 -0.298 3.662 3.960 0.000 0.000 0.264 35 G C 0.373 175.274 174.900 0.002 0.000 0.975 35 G CA 0.396 45.497 45.100 0.002 0.000 0.642 35 G HN 0.273 nan 8.290 nan 0.000 0.536 36 I N 2.220 122.792 120.570 0.003 0.000 2.396 36 I HA 0.275 4.445 4.170 0.000 0.000 0.289 36 I C -1.857 174.262 176.117 0.003 0.000 1.056 36 I CA -2.139 59.163 61.300 0.003 0.000 1.365 36 I CB 0.902 38.904 38.000 0.004 0.000 1.407 36 I HN -0.134 nan 8.210 nan 0.000 0.509 37 P HA 0.082 nan 4.420 nan 0.000 0.268 37 P C -2.035 175.268 177.300 0.004 0.000 1.204 37 P CA -1.083 62.019 63.100 0.003 0.000 0.768 37 P CB 0.150 31.852 31.700 0.004 0.000 0.842 38 P HA -0.233 nan 4.420 nan 0.000 0.217 38 P C 0.901 178.205 177.300 0.006 0.000 1.151 38 P CA 1.652 64.755 63.100 0.004 0.000 0.849 38 P CB -0.220 31.483 31.700 0.004 0.000 0.787 39 D N -1.120 119.284 120.400 0.006 0.000 2.348 39 D HA -0.151 4.489 4.640 0.000 0.000 0.216 39 D C 1.542 177.846 176.300 0.007 0.000 0.970 39 D CA 0.957 54.961 54.000 0.007 0.000 0.889 39 D CB -1.035 39.769 40.800 0.006 0.000 0.912 39 D HN 0.263 nan 8.370 nan 0.000 0.524 40 Q N -0.575 119.229 119.800 0.007 0.000 2.392 40 Q HA 0.105 4.445 4.340 0.000 0.000 0.203 40 Q C 0.185 176.190 176.000 0.008 0.000 0.917 40 Q CA 0.109 55.917 55.803 0.007 0.000 0.939 40 Q CB 0.380 29.122 28.738 0.006 0.000 1.063 40 Q HN 0.421 nan 8.270 nan 0.000 0.516 41 Q N 0.981 120.785 119.800 0.008 0.000 2.274 41 Q HA 0.328 4.668 4.340 0.000 0.000 0.256 41 Q C -0.740 175.265 176.000 0.009 0.000 0.927 41 Q CA -0.005 55.803 55.803 0.009 0.000 0.939 41 Q CB 1.152 29.894 28.738 0.006 0.000 1.201 41 Q HN 0.008 nan 8.270 nan 0.000 0.426 42 R N 2.828 123.335 120.500 0.012 0.000 2.360 42 R HA 0.439 4.779 4.340 0.000 0.000 0.318 42 R C -0.899 175.410 176.300 0.015 0.000 0.950 42 R CA -0.437 55.669 56.100 0.010 0.000 0.837 42 R CB 1.106 31.413 30.300 0.012 0.000 1.165 42 R HN 0.422 nan 8.270 nan 0.000 0.458 43 L N 4.349 125.574 121.223 0.002 0.000 2.322 43 L HA 0.550 4.890 4.340 0.000 0.000 0.279 43 L C -0.496 176.370 176.870 -0.007 0.000 1.036 43 L CA -0.910 53.932 54.840 0.004 0.000 0.807 43 L CB 1.355 43.402 42.059 -0.020 0.000 1.226 43 L HN 0.435 nan 8.230 nan 0.000 0.433 44 I N 2.846 123.442 120.570 0.042 0.000 2.545 44 I HA 0.475 4.645 4.170 0.000 0.000 0.292 44 I C -1.031 175.166 176.117 0.133 0.000 1.040 44 I CA -0.169 61.154 61.300 0.040 0.000 1.068 44 I CB 2.043 40.065 38.000 0.036 0.000 1.251 44 I HN 0.272 nan 8.210 nan 0.000 0.424 45 F N 5.411 125.298 119.950 -0.105 0.000 2.604 45 F HA 0.629 5.156 4.527 0.000 0.000 0.316 45 F C 0.339 176.118 175.800 -0.035 0.000 1.136 45 F CA -0.495 57.471 58.000 -0.058 0.000 0.989 45 F CB 1.821 40.771 39.000 -0.083 0.000 1.258 45 F HN 0.678 nan 8.300 nan 0.000 0.451 46 A N 3.695 126.048 122.820 -0.779 0.000 2.687 46 A HA 0.186 4.506 4.320 0.000 0.000 0.299 46 A C 1.527 178.996 177.584 -0.191 0.000 1.497 46 A CA 1.610 53.332 52.037 -0.524 0.000 0.751 46 A CB -2.165 16.548 19.000 -0.477 0.000 1.048 46 A HN 2.758 nan 8.150 nan 0.000 0.464 47 G N -2.090 106.616 108.800 -0.158 0.000 2.143 47 G HA2 -0.210 3.750 3.960 0.000 0.000 0.249 47 G HA3 -0.210 3.750 3.960 0.000 0.000 0.249 47 G C -0.075 174.802 174.900 -0.038 0.000 0.981 47 G CA 1.043 46.091 45.100 -0.086 0.000 0.665 47 G HN 1.377 nan 8.290 nan 0.000 0.528 48 K N -0.039 120.344 120.400 -0.028 0.000 2.422 48 K HA 0.516 4.836 4.320 0.000 0.000 0.251 48 K C -0.061 176.514 176.600 -0.041 0.000 0.933 48 K CA -0.765 55.522 56.287 0.001 0.000 0.798 48 K CB 1.805 34.349 32.500 0.073 0.000 1.238 48 K HN 0.213 nan 8.250 nan 0.000 0.428 49 Q N 2.228 122.015 119.800 -0.023 0.000 2.304 49 Q HA 0.211 4.551 4.340 0.000 0.000 0.260 49 Q C -0.540 175.416 176.000 -0.075 0.000 0.965 49 Q CA -0.207 55.573 55.803 -0.038 0.000 0.898 49 Q CB 0.663 29.398 28.738 -0.006 0.000 1.196 49 Q HN 0.323 nan 8.270 nan 0.000 0.402 50 L N 2.976 124.106 121.223 -0.155 0.000 2.319 50 L HA 0.209 4.549 4.340 0.000 0.000 0.280 50 L C 0.270 177.140 176.870 -0.000 0.000 1.099 50 L CA -0.132 54.556 54.840 -0.253 0.000 0.828 50 L CB 0.365 42.195 42.059 -0.383 0.000 1.150 50 L HN 0.486 nan 8.230 nan 0.000 0.442 51 E N 2.088 122.388 120.200 0.166 0.000 2.259 51 E HA 0.025 4.375 4.350 0.000 0.000 0.281 51 E C -0.054 176.620 176.600 0.124 0.000 1.027 51 E CA -0.661 55.823 56.400 0.140 0.000 0.838 51 E CB 1.325 31.117 29.700 0.154 0.000 1.066 51 E HN 0.490 nan 8.360 nan 0.000 0.401 52 D N 2.872 123.315 120.400 0.072 0.000 2.158 52 D HA -0.147 4.493 4.640 0.000 0.000 0.197 52 D C 1.695 178.029 176.300 0.057 0.000 0.995 52 D CA 1.326 55.358 54.000 0.054 0.000 0.846 52 D CB -0.119 40.701 40.800 0.034 0.000 0.941 52 D HN 0.697 nan 8.370 nan 0.000 0.456 53 G N -0.100 108.734 108.800 0.056 0.000 2.985 53 G HA2 -0.061 3.899 3.960 0.000 0.000 0.209 53 G HA3 -0.061 3.899 3.960 0.000 0.000 0.209 53 G C 0.827 175.750 174.900 0.039 0.000 1.165 53 G CA -0.201 44.922 45.100 0.039 0.000 0.776 53 G HN 0.031 nan 8.290 nan 0.000 0.541 54 R N 0.374 120.917 120.500 0.072 0.000 2.549 54 R HA 0.471 4.811 4.340 0.000 0.000 0.259 54 R C 0.337 176.678 176.300 0.068 0.000 1.095 54 R CA -0.228 55.897 56.100 0.042 0.000 1.148 54 R CB -0.013 30.297 30.300 0.016 0.000 1.181 54 R HN 0.175 nan 8.270 nan 0.000 0.571 55 T N -2.181 112.380 114.554 0.012 0.000 2.944 55 T HA 0.213 4.563 4.350 0.000 0.000 0.284 55 T C 1.365 176.118 174.700 0.090 0.000 1.010 55 T CA -0.860 61.259 62.100 0.031 0.000 1.025 55 T CB 0.907 69.768 68.868 -0.012 0.000 1.079 55 T HN 0.155 nan 8.240 nan 0.000 0.516 56 L N 1.968 123.232 121.223 0.068 0.000 2.043 56 L HA -0.105 4.235 4.340 0.000 0.000 0.212 56 L C 3.009 179.892 176.870 0.023 0.000 1.075 56 L CA 2.533 57.402 54.840 0.048 0.000 0.752 56 L CB -1.507 40.531 42.059 -0.034 0.000 0.891 56 L HN 1.025 nan 8.230 nan 0.000 0.432 57 S N -1.863 113.830 115.700 -0.013 0.000 2.423 57 S HA -0.149 4.321 4.470 0.000 0.000 0.231 57 S C 1.633 176.202 174.600 -0.051 0.000 1.014 57 S CA 0.955 59.137 58.200 -0.030 0.000 0.965 57 S CB -0.448 62.732 63.200 -0.033 0.000 0.785 57 S HN 0.425 nan 8.310 nan 0.000 0.495 58 D N 0.771 121.103 120.400 -0.114 0.000 2.218 58 D HA -0.062 4.578 4.640 0.000 0.000 0.204 58 D C 0.660 176.762 176.300 -0.330 0.000 0.976 58 D CA 1.122 54.960 54.000 -0.269 0.000 0.853 58 D CB -0.282 40.256 40.800 -0.437 0.000 0.939 58 D HN 0.638 nan 8.370 nan 0.000 0.481 59 Y N -0.066 120.243 120.300 0.014 0.000 2.485 59 Y HA 0.181 4.731 4.550 0.000 0.000 0.260 59 Y C 0.747 176.701 175.900 0.091 0.000 1.173 59 Y CA -0.389 57.758 58.100 0.077 0.000 1.252 59 Y CB -0.381 38.135 38.460 0.093 0.000 1.123 59 Y HN -0.079 nan 8.280 nan 0.000 0.524 60 N N 0.921 119.691 118.700 0.116 0.000 2.747 60 N HA -0.237 4.503 4.740 0.000 0.000 0.249 60 N C -0.731 174.774 175.510 -0.008 0.000 1.107 60 N CA -0.064 53.039 53.050 0.088 0.000 0.707 60 N CB -0.902 37.681 38.487 0.160 0.000 1.054 60 N HN 0.312 nan 8.380 nan 0.000 0.555 61 I N 1.963 122.408 120.570 -0.209 0.000 2.421 61 I HA 0.014 4.184 4.170 0.000 0.000 0.291 61 I C 0.969 176.963 176.117 -0.205 0.000 1.089 61 I CA 0.417 61.435 61.300 -0.469 0.000 1.354 61 I CB 0.753 38.408 38.000 -0.575 0.000 1.413 61 I HN 0.196 nan 8.210 nan 0.000 0.513 62 Q N 5.599 125.319 119.800 -0.133 0.000 2.699 62 Q HA 0.373 4.713 4.340 0.000 0.000 0.240 62 Q C -0.362 175.602 176.000 -0.061 0.000 1.033 62 Q CA -1.211 54.556 55.803 -0.059 0.000 0.938 62 Q CB 1.214 29.951 28.738 -0.001 0.000 1.312 62 Q HN 0.474 nan 8.270 nan 0.000 0.507 63 K N 0.696 121.073 120.400 -0.039 0.000 2.511 63 K HA -0.083 4.237 4.320 0.000 0.000 0.280 63 K C -0.561 176.035 176.600 -0.007 0.000 1.008 63 K CA 0.470 56.730 56.287 -0.044 0.000 1.050 63 K CB 0.263 32.749 32.500 -0.023 0.000 0.889 63 K HN 0.614 nan 8.250 nan 0.000 0.484 64 E N -0.069 120.100 120.200 -0.052 0.000 3.286 64 E HA -0.191 4.159 4.350 0.000 0.000 0.292 64 E C -0.851 175.882 176.600 0.222 0.000 0.928 64 E CA 0.687 57.150 56.400 0.105 0.000 0.982 64 E CB -1.224 28.628 29.700 0.253 0.000 1.500 64 E HN 0.741 nan 8.360 nan 0.000 0.441 65 S N 0.522 116.274 115.700 0.087 0.000 2.576 65 S HA 0.236 4.706 4.470 0.000 0.000 0.276 65 S C 0.248 174.989 174.600 0.235 0.000 1.339 65 S CA 0.063 58.358 58.200 0.157 0.000 1.039 65 S CB 1.282 64.452 63.200 -0.050 0.000 0.902 65 S HN 0.145 nan 8.310 nan 0.000 0.516 66 T N 4.072 118.842 114.554 0.360 0.000 2.791 66 T HA 0.480 4.830 4.350 0.000 0.000 0.288 66 T C -0.107 174.815 174.700 0.370 0.000 0.999 66 T CA -0.525 61.771 62.100 0.327 0.000 0.952 66 T CB 0.229 69.249 68.868 0.254 0.000 0.938 66 T HN 0.344 nan 8.240 nan 0.000 0.444 67 L N 2.425 123.797 121.223 0.248 0.000 2.400 67 L HA 0.671 5.011 4.340 0.000 0.000 0.264 67 L C -0.117 176.844 176.870 0.151 0.000 1.061 67 L CA -1.236 53.773 54.840 0.283 0.000 0.799 67 L CB 0.673 42.825 42.059 0.155 0.000 1.240 67 L HN 0.571 nan 8.230 nan 0.000 0.461 68 H N 0.165 119.289 119.070 0.089 0.000 2.573 68 H HA 0.659 5.215 4.556 0.000 0.000 0.351 68 H C -1.150 174.196 175.328 0.030 0.000 1.163 68 H CA -0.504 55.573 56.048 0.048 0.000 1.205 68 H CB 2.154 31.932 29.762 0.027 0.000 1.605 68 H HN 0.282 nan 8.280 nan 0.000 0.525 69 L N 2.784 124.071 121.223 0.106 0.000 2.376 69 L HA 0.568 4.908 4.340 0.000 0.000 0.275 69 L C -1.536 175.371 176.870 0.061 0.000 0.987 69 L CA -0.551 54.326 54.840 0.062 0.000 0.828 69 L CB 1.284 43.359 42.059 0.027 0.000 1.249 69 L HN 0.439 nan 8.230 nan 0.000 0.409 70 V N 5.368 125.311 119.914 0.048 0.000 2.715 70 V HA 0.556 4.676 4.120 0.000 0.000 0.310 70 V C -0.482 175.626 176.094 0.023 0.000 1.054 70 V CA -0.719 61.602 62.300 0.035 0.000 0.928 70 V CB 1.828 33.669 31.823 0.030 0.000 1.007 70 V HN 0.547 nan 8.190 nan 0.000 0.437 71 L N 3.698 124.932 121.223 0.018 0.000 2.322 71 L HA 0.552 4.892 4.340 0.000 0.000 0.279 71 L C 0.509 177.386 176.870 0.011 0.000 1.036 71 L CA -0.201 54.647 54.840 0.013 0.000 0.807 71 L CB 1.307 43.373 42.059 0.012 0.000 1.226 71 L HN 0.523 nan 8.230 nan 0.000 0.433 72 R N 2.650 123.156 120.500 0.009 0.000 2.491 72 R HA 0.373 4.713 4.340 0.000 0.000 0.283 72 R C -0.439 175.865 176.300 0.007 0.000 1.072 72 R CA -0.361 55.744 56.100 0.008 0.000 1.048 72 R CB 0.354 30.659 30.300 0.007 0.000 0.983 72 R HN 0.473 nan 8.270 nan 0.000 0.450 73 L N 0.000 121.227 121.223 0.006 0.000 2.949 73 L HA 0.000 4.340 4.340 0.000 0.000 0.249 73 L CA 0.000 54.843 54.840 0.006 0.000 0.813 73 L CB 0.000 42.062 42.059 0.005 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502