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 1fr3_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKISGRNKLE ATVKEIVKGT VMAKIVMDYK GTELVAAITI DSVADLDLVP DATA SEQUENCE GDKVTALVKA TEMEVLK 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 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 K N 1.347 121.746 120.400 -0.003 0.000 2.126 2 K HA 0.726 5.046 4.320 -0.000 0.000 0.257 2 K C -1.084 175.514 176.600 -0.005 0.000 1.007 2 K CA -0.233 56.052 56.287 -0.003 0.000 0.928 2 K CB 1.042 33.540 32.500 -0.002 0.000 1.013 2 K HN 0.461 nan 8.250 nan 0.000 0.473 3 I N 1.161 121.727 120.570 -0.006 0.000 2.465 3 I HA -0.004 4.166 4.170 -0.000 0.000 0.291 3 I C 1.319 177.432 176.117 -0.007 0.000 1.014 3 I CA -0.280 61.016 61.300 -0.007 0.000 1.093 3 I CB 2.097 40.090 38.000 -0.010 0.000 1.267 3 I HN 0.746 nan 8.210 nan 0.000 0.431 4 S N 3.707 119.403 115.700 -0.007 0.000 2.382 4 S HA -0.059 4.411 4.470 -0.000 0.000 0.228 4 S C 1.321 175.917 174.600 -0.008 0.000 1.027 4 S CA 0.498 58.694 58.200 -0.006 0.000 0.991 4 S CB -0.592 62.604 63.200 -0.005 0.000 0.823 4 S HN 0.817 nan 8.310 nan 0.000 0.469 5 G N 1.954 110.748 108.800 -0.010 0.000 2.138 5 G HA2 0.118 4.078 3.960 -0.000 0.000 0.256 5 G HA3 0.118 4.078 3.960 -0.000 0.000 0.256 5 G C 0.756 175.648 174.900 -0.014 0.000 1.141 5 G CA -0.481 44.611 45.100 -0.013 0.000 0.967 5 G HN 0.265 nan 8.290 nan 0.000 0.435 6 R N 1.990 122.484 120.500 -0.011 0.000 2.148 6 R HA -0.012 4.328 4.340 -0.000 0.000 0.223 6 R C 0.356 176.648 176.300 -0.013 0.000 1.088 6 R CA 0.399 56.494 56.100 -0.009 0.000 0.985 6 R CB -0.046 30.251 30.300 -0.005 0.000 0.880 6 R HN 0.512 nan 8.270 nan 0.000 0.451 7 N N 2.147 120.835 118.700 -0.021 0.000 2.439 7 N HA 0.120 4.860 4.740 -0.000 0.000 0.249 7 N C -0.803 174.674 175.510 -0.054 0.000 1.003 7 N CA -0.063 52.969 53.050 -0.031 0.000 0.942 7 N CB 1.468 39.936 38.487 -0.032 0.000 1.115 7 N HN -0.201 nan 8.380 nan 0.000 0.505 8 K N 2.088 122.454 120.400 -0.056 0.000 2.358 8 K HA 0.503 4.823 4.320 -0.000 0.000 0.260 8 K C -0.593 175.927 176.600 -0.134 0.000 0.956 8 K CA -0.217 56.023 56.287 -0.078 0.000 0.834 8 K CB 1.679 34.154 32.500 -0.041 0.000 1.102 8 K HN 0.336 nan 8.250 nan 0.000 0.431 9 L N 2.818 123.884 121.223 -0.262 0.000 2.342 9 L HA 0.401 4.741 4.340 -0.000 0.000 0.276 9 L C -0.282 176.369 176.870 -0.365 0.000 0.997 9 L CA -0.708 53.777 54.840 -0.591 0.000 0.838 9 L CB 1.544 42.919 42.059 -1.140 0.000 1.224 9 L HN 0.488 nan 8.230 nan 0.000 0.416 10 E N 3.208 123.367 120.200 -0.068 0.000 2.159 10 E HA 0.439 4.789 4.350 -0.000 0.000 0.272 10 E C -0.162 176.526 176.600 0.148 0.000 1.138 10 E CA -0.154 56.277 56.400 0.052 0.000 0.915 10 E CB 1.080 30.842 29.700 0.103 0.000 1.028 10 E HN 0.686 nan 8.360 nan 0.000 0.423 11 A N 3.149 126.005 122.820 0.061 0.000 2.437 11 A HA 0.738 5.058 4.320 -0.000 0.000 0.288 11 A C -0.393 177.229 177.584 0.064 0.000 1.201 11 A CA -0.651 51.451 52.037 0.109 0.000 0.795 11 A CB 1.897 20.918 19.000 0.034 0.000 1.359 11 A HN 0.409 nan 8.150 nan 0.000 0.435 12 T N 0.478 115.071 114.554 0.064 0.000 2.841 12 T HA 0.495 4.845 4.350 -0.000 0.000 0.283 12 T C -0.586 174.131 174.700 0.029 0.000 1.000 12 T CA -0.323 61.800 62.100 0.039 0.000 0.977 12 T CB 1.377 70.268 68.868 0.039 0.000 0.979 12 T HN 0.507 nan 8.240 nan 0.000 0.446 13 V N 4.469 124.394 119.914 0.018 0.000 2.521 13 V HA 0.143 4.263 4.120 -0.000 0.000 0.286 13 V C 1.206 177.308 176.094 0.014 0.000 1.034 13 V CA 0.308 62.616 62.300 0.013 0.000 1.045 13 V CB 0.732 32.559 31.823 0.007 0.000 0.974 13 V HN 0.836 nan 8.190 nan 0.000 0.480 14 K N 3.018 123.427 120.400 0.014 0.000 2.287 14 K HA 0.268 4.588 4.320 -0.000 0.000 0.199 14 K C 0.542 177.148 176.600 0.009 0.000 1.061 14 K CA 0.318 56.613 56.287 0.013 0.000 0.976 14 K CB 0.892 33.402 32.500 0.016 0.000 0.898 14 K HN 0.758 nan 8.250 nan 0.000 0.492 15 E N 0.410 120.615 120.200 0.008 0.000 2.390 15 E HA 0.359 4.709 4.350 -0.000 0.000 0.280 15 E C -1.718 174.885 176.600 0.004 0.000 0.992 15 E CA -0.459 55.944 56.400 0.006 0.000 0.790 15 E CB 1.897 31.601 29.700 0.006 0.000 1.248 15 E HN -0.035 nan 8.360 nan 0.000 0.447 16 I N 2.909 123.481 120.570 0.003 0.000 2.478 16 I HA 0.346 4.516 4.170 -0.000 0.000 0.287 16 I C -0.950 175.168 176.117 0.001 0.000 1.042 16 I CA -0.964 60.337 61.300 0.002 0.000 1.067 16 I CB 2.018 40.018 38.000 0.001 0.000 1.233 16 I HN 0.206 nan 8.210 nan 0.000 0.431 17 V N 6.488 126.402 119.914 0.001 0.000 2.409 17 V HA 0.366 4.486 4.120 -0.000 0.000 0.291 17 V C -0.133 175.961 176.094 0.000 0.000 1.020 17 V CA -0.807 61.494 62.300 0.001 0.000 0.848 17 V CB 1.684 33.508 31.823 0.001 0.000 0.990 17 V HN 0.609 nan 8.190 nan 0.000 0.430 18 K N 3.468 123.868 120.400 0.000 0.000 2.213 18 K HA 0.661 4.981 4.320 -0.000 0.000 0.270 18 K C 0.459 177.059 176.600 -0.000 0.000 1.002 18 K CA -0.285 56.001 56.287 -0.000 0.000 0.868 18 K CB 2.194 34.693 32.500 -0.000 0.000 1.093 18 K HN 0.825 nan 8.250 nan 0.000 0.454 19 G N 0.581 109.381 108.800 -0.001 0.000 2.702 19 G HA2 0.096 4.056 3.960 -0.000 0.000 0.254 19 G HA3 0.096 4.056 3.960 -0.000 0.000 0.254 19 G C 0.642 175.542 174.900 -0.001 0.000 1.380 19 G CA -0.384 44.715 45.100 -0.001 0.000 1.042 19 G HN 0.477 nan 8.290 nan 0.000 0.557 20 T N -0.733 113.821 114.554 -0.001 0.000 2.904 20 T HA -0.028 4.322 4.350 -0.000 0.000 0.267 20 T C 1.960 176.660 174.700 -0.001 0.000 1.059 20 T CA 1.409 63.508 62.100 -0.001 0.000 1.137 20 T CB 0.007 68.874 68.868 -0.001 0.000 0.879 20 T HN 0.112 nan 8.240 nan 0.000 0.467 21 V N -0.597 119.316 119.914 -0.001 0.000 3.058 21 V HA 0.313 4.433 4.120 -0.000 0.000 0.233 21 V C 0.442 176.535 176.094 -0.002 0.000 1.255 21 V CA 0.327 62.626 62.300 -0.002 0.000 1.267 21 V CB 0.331 32.153 31.823 -0.002 0.000 1.049 21 V HN 0.295 nan 8.190 nan 0.000 0.486 22 M N 0.318 119.917 119.600 -0.002 0.000 2.528 22 M HA 0.731 5.211 4.480 -0.000 0.000 0.318 22 M C -0.353 175.946 176.300 -0.002 0.000 1.195 22 M CA -0.372 54.926 55.300 -0.002 0.000 1.000 22 M CB 1.254 33.852 32.600 -0.002 0.000 1.615 22 M HN 0.204 nan 8.290 nan 0.000 0.469 23 A N 1.629 124.448 122.820 -0.003 0.000 2.393 23 A HA 0.619 4.939 4.320 -0.000 0.000 0.306 23 A C -0.784 176.798 177.584 -0.002 0.000 1.050 23 A CA -0.802 51.234 52.037 -0.002 0.000 0.724 23 A CB 1.411 20.410 19.000 -0.002 0.000 1.248 23 A HN 0.795 nan 8.150 nan 0.000 0.424 24 K N 2.846 123.245 120.400 -0.001 0.000 2.234 24 K HA 0.489 4.809 4.320 -0.000 0.000 0.277 24 K C -1.030 175.569 176.600 -0.001 0.000 1.038 24 K CA -0.463 55.823 56.287 -0.001 0.000 0.888 24 K CB 0.412 32.912 32.500 0.000 0.000 1.091 24 K HN 0.544 nan 8.250 nan 0.000 0.467 25 I N 5.813 126.382 120.570 -0.002 0.000 2.330 25 I HA 0.182 4.352 4.170 -0.000 0.000 0.286 25 I C -0.250 175.867 176.117 0.000 0.000 1.025 25 I CA -0.867 60.432 61.300 -0.002 0.000 1.197 25 I CB 1.031 39.028 38.000 -0.005 0.000 1.358 25 I HN 0.297 nan 8.210 nan 0.000 0.467 26 V N 7.730 127.646 119.914 0.004 0.000 2.465 26 V HA 0.484 4.604 4.120 -0.000 0.000 0.279 26 V C 0.400 176.502 176.094 0.013 0.000 1.045 26 V CA -0.301 62.005 62.300 0.009 0.000 0.938 26 V CB 1.440 33.269 31.823 0.010 0.000 0.986 26 V HN 0.660 nan 8.190 nan 0.000 0.467 27 M N 3.305 122.917 119.600 0.019 0.000 2.658 27 M HA 0.499 4.979 4.480 -0.000 0.000 0.295 27 M C -1.165 175.165 176.300 0.050 0.000 1.248 27 M CA -0.636 54.681 55.300 0.029 0.000 0.843 27 M CB 2.488 35.099 32.600 0.019 0.000 1.749 27 M HN 0.659 nan 8.290 nan 0.000 0.464 28 D N 0.276 120.715 120.400 0.065 0.000 2.278 28 D HA 0.353 4.993 4.640 -0.000 0.000 0.245 28 D C -1.952 174.445 176.300 0.162 0.000 1.052 28 D CA -0.170 53.881 54.000 0.085 0.000 0.834 28 D CB 1.089 41.921 40.800 0.053 0.000 1.194 28 D HN 0.448 nan 8.370 nan 0.000 0.481 29 Y N 4.139 124.439 120.300 -0.000 0.000 2.526 29 Y HA 0.257 4.807 4.550 -0.000 0.000 0.328 29 Y C -0.401 175.499 175.900 -0.000 0.000 0.995 29 Y CA -1.227 56.873 58.100 -0.000 0.000 1.304 29 Y CB 0.362 38.822 38.460 -0.000 0.000 1.096 29 Y HN 0.583 nan 8.280 nan 0.000 0.499 30 K N 4.181 124.457 120.400 -0.208 0.000 3.077 30 K HA -0.248 4.072 4.320 -0.000 0.000 0.264 30 K C 0.979 177.492 176.600 -0.144 0.000 1.008 30 K CA 1.018 57.156 56.287 -0.249 0.000 0.740 30 K CB -1.629 30.596 32.500 -0.458 0.000 1.273 30 K HN 1.271 nan 8.250 nan 0.000 0.477 31 G N -1.361 107.402 108.800 -0.062 0.000 2.195 31 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.246 31 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.246 31 G C 0.160 175.053 174.900 -0.012 0.000 0.984 31 G CA 0.424 45.505 45.100 -0.033 0.000 0.633 31 G HN 0.335 nan 8.290 nan 0.000 0.525 32 T N 0.901 115.455 114.554 0.001 0.000 2.795 32 T HA 0.517 4.867 4.350 -0.000 0.000 0.282 32 T C -0.052 174.691 174.700 0.072 0.000 0.980 32 T CA -0.233 61.889 62.100 0.037 0.000 1.012 32 T CB 2.140 71.040 68.868 0.053 0.000 0.936 32 T HN 0.396 nan 8.240 nan 0.000 0.457 33 E N 3.395 123.626 120.200 0.051 0.000 2.316 33 E HA 0.359 4.709 4.350 -0.000 0.000 0.275 33 E C -0.855 175.776 176.600 0.053 0.000 1.029 33 E CA -0.387 56.042 56.400 0.049 0.000 0.871 33 E CB 0.463 30.181 29.700 0.030 0.000 1.022 33 E HN 0.473 nan 8.360 nan 0.000 0.418 34 L N 3.627 124.880 121.223 0.050 0.000 2.330 34 L HA 0.600 4.940 4.340 -0.000 0.000 0.271 34 L C -0.888 175.991 176.870 0.015 0.000 1.013 34 L CA -1.241 53.617 54.840 0.031 0.000 0.816 34 L CB 1.995 44.064 42.059 0.017 0.000 1.287 34 L HN 0.335 nan 8.230 nan 0.000 0.435 35 V N 1.308 121.226 119.914 0.006 0.000 2.524 35 V HA 0.678 4.798 4.120 -0.000 0.000 0.297 35 V C -0.287 175.804 176.094 -0.005 0.000 1.035 35 V CA -0.487 61.814 62.300 0.002 0.000 0.867 35 V CB 1.623 33.448 31.823 0.004 0.000 1.004 35 V HN 0.859 nan 8.190 nan 0.000 0.426 36 A N 3.690 126.505 122.820 -0.008 0.000 2.337 36 A HA 0.966 5.286 4.320 -0.000 0.000 0.329 36 A C -0.040 177.539 177.584 -0.008 0.000 1.146 36 A CA -0.363 51.667 52.037 -0.011 0.000 0.800 36 A CB 1.643 20.632 19.000 -0.017 0.000 1.220 36 A HN 1.416 nan 8.150 nan 0.000 0.472 37 A N 2.673 125.488 122.820 -0.008 0.000 2.277 37 A HA 0.661 4.981 4.320 -0.000 0.000 0.318 37 A C -0.089 177.490 177.584 -0.007 0.000 1.339 37 A CA -0.424 51.609 52.037 -0.006 0.000 0.875 37 A CB -0.332 18.665 19.000 -0.004 0.000 1.158 37 A HN 1.395 nan 8.150 nan 0.000 0.514 38 I N -0.315 120.251 120.570 -0.007 0.000 3.294 38 I HA 0.805 4.975 4.170 -0.000 0.000 0.311 38 I C 0.265 176.379 176.117 -0.005 0.000 1.111 38 I CA -0.875 60.421 61.300 -0.007 0.000 0.976 38 I CB 2.060 40.055 38.000 -0.009 0.000 1.260 38 I HN 0.462 nan 8.210 nan 0.000 0.474 39 T N -0.399 114.152 114.554 -0.005 0.000 2.899 39 T HA 0.330 4.680 4.350 -0.000 0.000 0.295 39 T C 1.306 176.003 174.700 -0.004 0.000 1.033 39 T CA -0.295 61.803 62.100 -0.004 0.000 1.084 39 T CB 1.149 70.014 68.868 -0.004 0.000 0.979 39 T HN 0.723 nan 8.240 nan 0.000 0.532 40 I N -1.027 119.541 120.570 -0.003 0.000 2.361 40 I HA -0.066 4.104 4.170 -0.000 0.000 0.251 40 I C 1.447 177.563 176.117 -0.003 0.000 1.133 40 I CA 1.393 62.692 61.300 -0.003 0.000 1.413 40 I CB -0.820 37.179 38.000 -0.002 0.000 1.073 40 I HN 0.539 nan 8.210 nan 0.000 0.424 41 D N 1.696 122.094 120.400 -0.003 0.000 2.158 41 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 41 D C 2.281 178.579 176.300 -0.003 0.000 0.995 41 D CA 1.752 55.751 54.000 -0.003 0.000 0.846 41 D CB -0.186 40.612 40.800 -0.003 0.000 0.941 41 D HN 0.360 nan 8.370 nan 0.000 0.456 42 S N -0.328 115.370 115.700 -0.004 0.000 2.383 42 S HA -0.090 4.380 4.470 -0.000 0.000 0.227 42 S C 2.214 176.811 174.600 -0.004 0.000 1.026 42 S CA 0.332 58.529 58.200 -0.005 0.000 0.981 42 S CB -0.154 63.042 63.200 -0.006 0.000 0.818 42 S HN 0.105 nan 8.310 nan 0.000 0.472 43 V N 2.060 121.971 119.914 -0.004 0.000 2.332 43 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 43 V C 2.639 178.732 176.094 -0.003 0.000 1.055 43 V CA 1.826 64.124 62.300 -0.003 0.000 1.038 43 V CB -1.172 30.650 31.823 -0.003 0.000 0.651 43 V HN 0.547 nan 8.190 nan 0.000 0.450 44 A N -0.102 122.717 122.820 -0.002 0.000 1.898 44 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 44 A C 2.073 179.656 177.584 -0.002 0.000 1.181 44 A CA 1.966 54.001 52.037 -0.002 0.000 0.620 44 A CB -0.658 18.341 19.000 -0.002 0.000 0.819 44 A HN 0.570 nan 8.150 nan 0.000 0.442 45 D N -0.383 120.015 120.400 -0.003 0.000 2.097 45 D HA -0.109 4.531 4.640 -0.000 0.000 0.195 45 D C 1.492 177.790 176.300 -0.003 0.000 0.989 45 D CA 1.126 55.125 54.000 -0.003 0.000 0.827 45 D CB -0.155 40.643 40.800 -0.003 0.000 0.966 45 D HN 0.232 nan 8.370 nan 0.000 0.456 46 L N 0.275 121.496 121.223 -0.003 0.000 2.492 46 L HA 0.090 4.430 4.340 -0.000 0.000 0.223 46 L C 0.366 177.234 176.870 -0.002 0.000 1.132 46 L CA 0.518 55.356 54.840 -0.004 0.000 0.850 46 L CB -0.594 41.462 42.059 -0.005 0.000 0.966 46 L HN 0.072 nan 8.230 nan 0.000 0.454 47 D N 0.160 120.558 120.400 -0.002 0.000 2.697 47 D HA -0.241 4.399 4.640 -0.000 0.000 0.238 47 D C -0.139 176.161 176.300 -0.001 0.000 1.152 47 D CA 0.373 54.372 54.000 -0.001 0.000 0.666 47 D CB -0.921 39.878 40.800 -0.001 0.000 1.037 47 D HN 0.146 nan 8.370 nan 0.000 0.423 48 L N -0.029 121.193 121.223 -0.001 0.000 2.455 48 L HA 0.365 4.705 4.340 -0.000 0.000 0.272 48 L C 0.646 177.516 176.870 0.000 0.000 1.174 48 L CA -0.229 54.611 54.840 -0.001 0.000 0.869 48 L CB 0.979 43.037 42.059 -0.002 0.000 1.130 48 L HN -0.066 nan 8.230 nan 0.000 0.474 49 V N 3.746 123.661 119.914 0.001 0.000 2.841 49 V HA 0.343 4.463 4.120 -0.000 0.000 0.310 49 V C -2.292 173.804 176.094 0.004 0.000 1.090 49 V CA -1.895 60.406 62.300 0.002 0.000 0.930 49 V CB 2.197 34.022 31.823 0.002 0.000 1.014 49 V HN 0.593 nan 8.190 nan 0.000 0.425 50 P HA 0.231 nan 4.420 nan 0.000 0.262 50 P C 0.941 178.245 177.300 0.007 0.000 1.182 50 P CA 1.733 64.837 63.100 0.006 0.000 0.761 50 P CB 0.505 32.208 31.700 0.005 0.000 0.795 51 G N 2.130 110.935 108.800 0.009 0.000 2.254 51 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.225 51 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.225 51 G C 0.011 174.917 174.900 0.010 0.000 1.003 51 G CA -0.374 44.732 45.100 0.009 0.000 0.622 51 G HN 0.498 nan 8.290 nan 0.000 0.507 52 D N 1.847 122.252 120.400 0.008 0.000 2.443 52 D HA 0.388 5.028 4.640 -0.000 0.000 0.239 52 D C 0.600 176.907 176.300 0.011 0.000 1.136 52 D CA 0.396 54.400 54.000 0.008 0.000 0.879 52 D CB 0.661 41.464 40.800 0.005 0.000 1.195 52 D HN 0.107 nan 8.370 nan 0.000 0.443 53 K N 1.460 121.867 120.400 0.011 0.000 2.258 53 K HA 0.373 4.693 4.320 -0.000 0.000 0.284 53 K C -0.042 176.563 176.600 0.008 0.000 1.051 53 K CA -0.559 55.737 56.287 0.015 0.000 0.923 53 K CB 1.154 33.664 32.500 0.017 0.000 1.046 53 K HN 0.316 nan 8.250 nan 0.000 0.474 54 V N -0.849 119.068 119.914 0.006 0.000 3.167 54 V HA 0.635 4.755 4.120 -0.000 0.000 0.310 54 V C -0.396 175.687 176.094 -0.018 0.000 1.207 54 V CA -0.860 61.436 62.300 -0.007 0.000 1.059 54 V CB 2.168 33.985 31.823 -0.011 0.000 1.079 54 V HN 0.582 nan 8.190 nan 0.000 0.446 55 T N 2.090 116.625 114.554 -0.031 0.000 2.791 55 T HA 0.776 5.126 4.350 -0.000 0.000 0.288 55 T C -0.002 174.654 174.700 -0.073 0.000 0.999 55 T CA 0.234 62.301 62.100 -0.055 0.000 0.952 55 T CB 1.070 69.913 68.868 -0.041 0.000 0.938 55 T HN 1.349 nan 8.240 nan 0.000 0.444 56 A N 3.476 126.225 122.820 -0.120 0.000 2.366 56 A HA 0.701 5.021 4.320 -0.000 0.000 0.272 56 A C -0.460 177.056 177.584 -0.113 0.000 1.135 56 A CA -0.469 51.498 52.037 -0.118 0.000 0.804 56 A CB 0.154 19.061 19.000 -0.155 0.000 1.064 56 A HN 0.709 nan 8.150 nan 0.000 0.499 57 L N 3.650 124.827 121.223 -0.076 0.000 2.356 57 L HA 0.713 5.053 4.340 -0.000 0.000 0.277 57 L C -1.050 175.790 176.870 -0.050 0.000 0.996 57 L CA -0.224 54.580 54.840 -0.061 0.000 0.822 57 L CB 2.072 44.105 42.059 -0.043 0.000 1.256 57 L HN 0.417 nan 8.230 nan 0.000 0.413 58 V N 4.615 124.501 119.914 -0.046 0.000 2.638 58 V HA 0.428 4.548 4.120 -0.000 0.000 0.306 58 V C -0.139 175.940 176.094 -0.024 0.000 1.052 58 V CA -1.000 61.280 62.300 -0.034 0.000 0.885 58 V CB 1.761 33.563 31.823 -0.035 0.000 0.999 58 V HN 0.718 nan 8.190 nan 0.000 0.424 59 K N 2.358 122.747 120.400 -0.018 0.000 2.382 59 K HA 0.403 4.723 4.320 -0.000 0.000 0.275 59 K C 1.348 177.942 176.600 -0.011 0.000 1.009 59 K CA 0.482 56.761 56.287 -0.013 0.000 0.970 59 K CB 1.303 33.796 32.500 -0.011 0.000 0.934 59 K HN 0.856 nan 8.250 nan 0.000 0.479 60 A N 2.576 125.392 122.820 -0.008 0.000 1.940 60 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 60 A C 1.837 179.419 177.584 -0.004 0.000 1.176 60 A CA 2.267 54.301 52.037 -0.005 0.000 0.631 60 A CB -1.002 17.996 19.000 -0.003 0.000 0.814 60 A HN 0.939 nan 8.150 nan 0.000 0.446 61 T N -2.694 111.858 114.554 -0.004 0.000 3.113 61 T HA 0.019 4.369 4.350 -0.000 0.000 0.263 61 T C 0.919 175.617 174.700 -0.004 0.000 1.143 61 T CA 1.473 63.571 62.100 -0.003 0.000 1.090 61 T CB -0.113 68.753 68.868 -0.003 0.000 0.922 61 T HN 0.490 nan 8.240 nan 0.000 0.521 62 E N 0.206 120.403 120.200 -0.005 0.000 2.499 62 E HA 0.400 4.750 4.350 -0.000 0.000 0.199 62 E C -0.076 176.521 176.600 -0.005 0.000 1.016 62 E CA -0.142 56.255 56.400 -0.006 0.000 0.933 62 E CB 0.410 30.105 29.700 -0.008 0.000 1.050 62 E HN 0.545 nan 8.360 nan 0.000 0.462 63 M N 1.282 120.880 119.600 -0.004 0.000 2.114 63 M HA 0.295 4.775 4.480 -0.000 0.000 0.332 63 M C -0.828 175.473 176.300 0.001 0.000 1.014 63 M CA -0.319 54.980 55.300 -0.002 0.000 0.956 63 M CB 0.956 33.556 32.600 -0.001 0.000 1.551 63 M HN -0.129 nan 8.290 nan 0.000 0.427 64 E N 2.454 122.655 120.200 0.002 0.000 2.280 64 E HA 0.557 4.907 4.350 -0.000 0.000 0.261 64 E C -1.224 175.379 176.600 0.005 0.000 1.088 64 E CA -0.879 55.523 56.400 0.003 0.000 0.915 64 E CB 2.165 31.866 29.700 0.003 0.000 1.141 64 E HN 0.475 nan 8.360 nan 0.000 0.433 65 V N 2.464 122.381 119.914 0.005 0.000 2.540 65 V HA 0.370 4.490 4.120 -0.000 0.000 0.302 65 V C -0.495 175.603 176.094 0.006 0.000 1.035 65 V CA -0.708 61.596 62.300 0.006 0.000 0.873 65 V CB 1.123 32.950 31.823 0.006 0.000 0.992 65 V HN 0.423 nan 8.190 nan 0.000 0.428 66 L N 4.249 125.476 121.223 0.007 0.000 2.346 66 L HA 0.773 5.113 4.340 -0.000 0.000 0.274 66 L C -0.303 176.570 176.870 0.006 0.000 1.007 66 L CA -0.591 54.253 54.840 0.006 0.000 0.818 66 L CB 1.935 43.998 42.059 0.006 0.000 1.284 66 L HN 0.645 nan 8.230 nan 0.000 0.424 67 K N 0.000 120.403 120.400 0.005 0.000 2.780 67 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 67 K CA 0.000 56.290 56.287 0.004 0.000 0.838 67 K CB 0.000 32.502 32.500 0.004 0.000 1.064 67 K HN 0.000 nan 8.250 nan 0.000 0.543