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 1ekl_1_A DATA FIRST_RESID 0 DATA SEQUENCE ANQASVVANQ LIPINTALTL VMMRSEVVTP VGIPAKDIPR LVSMQVNRAV DATA SEQUENCE PLGTTLMPDM VKGYAA 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.585 177.584 0.002 0.000 1.274 0 A CA 0.000 52.038 52.037 0.002 0.000 0.836 0 A CB 0.000 19.001 19.000 0.002 0.000 0.831 1 N N -0.571 118.130 118.700 0.002 0.000 2.758 1 N HA -0.271 4.469 4.740 -0.001 0.000 0.245 1 N C 0.343 175.855 175.510 0.002 0.000 1.059 1 N CA 2.639 55.690 53.050 0.002 0.000 0.900 1 N CB -2.023 36.465 38.487 0.002 0.000 1.145 1 N HN 1.156 nan 8.380 nan 0.000 0.590 2 Q N -0.044 119.757 119.800 0.003 0.000 2.293 2 Q HA 0.627 4.966 4.340 -0.001 0.000 0.263 2 Q C 0.527 176.529 176.000 0.002 0.000 1.002 2 Q CA 0.269 56.074 55.803 0.004 0.000 0.910 2 Q CB 1.292 30.034 28.738 0.006 0.000 1.185 2 Q HN 0.847 nan 8.270 nan 0.000 0.401 3 A N 2.702 125.523 122.820 0.002 0.000 2.327 3 A HA 0.594 4.914 4.320 -0.001 0.000 0.283 3 A C -0.294 177.289 177.584 -0.003 0.000 1.127 3 A CA -0.415 51.621 52.037 -0.001 0.000 0.810 3 A CB 0.934 19.933 19.000 -0.001 0.000 1.066 3 A HN 0.641 nan 8.150 nan 0.000 0.492 4 S N -0.213 115.482 115.700 -0.009 0.000 2.638 4 S HA 0.555 5.024 4.470 -0.001 0.000 0.302 4 S C -0.339 174.247 174.600 -0.023 0.000 1.096 4 S CA -0.616 57.575 58.200 -0.016 0.000 0.953 4 S CB 1.674 64.862 63.200 -0.020 0.000 1.107 4 S HN 0.599 nan 8.310 nan 0.000 0.503 5 V N 2.232 122.125 119.914 -0.036 0.000 2.555 5 V HA 0.339 4.458 4.120 -0.001 0.000 0.286 5 V C -0.272 175.798 176.094 -0.040 0.000 1.044 5 V CA -0.162 62.114 62.300 -0.040 0.000 1.026 5 V CB 0.821 32.608 31.823 -0.061 0.000 0.981 5 V HN 0.607 nan 8.190 nan 0.000 0.480 6 V N 3.762 123.659 119.914 -0.030 0.000 2.680 6 V HA 0.653 4.773 4.120 -0.001 0.000 0.309 6 V C 0.402 176.482 176.094 -0.024 0.000 1.052 6 V CA -0.862 61.422 62.300 -0.026 0.000 0.908 6 V CB 2.020 33.832 31.823 -0.019 0.000 1.001 6 V HN 0.997 nan 8.190 nan 0.000 0.431 7 A N 2.834 125.639 122.820 -0.024 0.000 2.484 7 A HA 0.167 4.486 4.320 -0.001 0.000 0.268 7 A C 1.059 178.634 177.584 -0.015 0.000 1.114 7 A CA 0.177 52.201 52.037 -0.021 0.000 0.780 7 A CB -0.429 18.559 19.000 -0.020 0.000 1.061 7 A HN 0.961 nan 8.150 nan 0.000 0.505 8 N N 1.611 120.303 118.700 -0.014 0.000 2.463 8 N HA -0.028 4.711 4.740 -0.001 0.000 0.181 8 N C 0.174 175.679 175.510 -0.009 0.000 1.078 8 N CA 0.562 53.606 53.050 -0.011 0.000 0.902 8 N CB 0.130 38.612 38.487 -0.009 0.000 0.970 8 N HN 0.865 nan 8.380 nan 0.000 0.451 9 Q N 0.077 119.871 119.800 -0.010 0.000 2.565 9 Q HA 0.293 4.633 4.340 -0.001 0.000 0.294 9 Q C -1.354 174.641 176.000 -0.009 0.000 1.005 9 Q CA -0.829 54.969 55.803 -0.008 0.000 0.771 9 Q CB 2.238 30.971 28.738 -0.007 0.000 1.486 9 Q HN 0.076 nan 8.270 nan 0.000 0.422 10 L N 1.666 122.884 121.223 -0.008 0.000 2.455 10 L HA 0.295 4.635 4.340 -0.001 0.000 0.272 10 L C -1.142 175.723 176.870 -0.009 0.000 1.174 10 L CA 0.190 55.025 54.840 -0.008 0.000 0.869 10 L CB 0.280 42.335 42.059 -0.007 0.000 1.130 10 L HN 0.471 nan 8.230 nan 0.000 0.474 11 I N 7.516 128.080 120.570 -0.010 0.000 2.307 11 I HA 0.335 4.505 4.170 -0.001 0.000 0.289 11 I C -2.010 174.102 176.117 -0.009 0.000 1.021 11 I CA -2.083 59.211 61.300 -0.010 0.000 1.224 11 I CB 1.011 39.003 38.000 -0.014 0.000 1.376 11 I HN 0.526 nan 8.210 nan 0.000 0.470 12 P HA 0.104 nan 4.420 nan 0.000 0.272 12 P C 0.058 177.355 177.300 -0.005 0.000 1.223 12 P CA -0.324 62.773 63.100 -0.005 0.000 0.784 12 P CB 0.799 32.497 31.700 -0.003 0.000 0.923 13 I N 2.252 122.820 120.570 -0.004 0.000 2.932 13 I HA -0.149 4.021 4.170 -0.001 0.000 0.295 13 I C 0.351 176.468 176.117 -0.001 0.000 1.227 13 I CA 0.504 61.803 61.300 -0.002 0.000 1.429 13 I CB -0.128 37.871 38.000 -0.002 0.000 1.339 13 I HN 0.438 nan 8.210 nan 0.000 0.589 14 N N 3.225 121.925 118.700 0.000 0.000 2.721 14 N HA -0.172 4.567 4.740 -0.001 0.000 0.249 14 N C -0.841 174.670 175.510 0.002 0.000 1.072 14 N CA 1.239 54.291 53.050 0.002 0.000 0.710 14 N CB -1.542 36.947 38.487 0.003 0.000 0.993 14 N HN 0.624 nan 8.380 nan 0.000 0.547 15 T N -0.327 114.227 114.554 0.000 0.000 2.841 15 T HA 0.689 5.039 4.350 -0.001 0.000 0.283 15 T C 0.329 175.030 174.700 0.001 0.000 1.000 15 T CA -0.293 61.807 62.100 0.000 0.000 0.977 15 T CB 2.013 70.880 68.868 -0.001 0.000 0.979 15 T HN 0.334 nan 8.240 nan 0.000 0.446 16 A N 3.459 126.280 122.820 0.002 0.000 2.450 16 A HA 0.530 4.850 4.320 -0.001 0.000 0.255 16 A C 0.231 177.816 177.584 0.001 0.000 1.096 16 A CA -0.371 51.668 52.037 0.004 0.000 0.778 16 A CB -0.238 18.765 19.000 0.005 0.000 1.031 16 A HN 0.865 nan 8.150 nan 0.000 0.494 17 L N 2.688 123.911 121.223 0.001 0.000 2.416 17 L HA 0.321 4.661 4.340 -0.001 0.000 0.272 17 L C 1.099 177.969 176.870 -0.000 0.000 1.161 17 L CA 0.036 54.875 54.840 -0.002 0.000 0.845 17 L CB 0.658 42.714 42.059 -0.005 0.000 1.119 17 L HN 0.931 nan 8.230 nan 0.000 0.464 18 T N -0.675 113.877 114.554 -0.002 0.000 2.930 18 T HA 0.432 4.782 4.350 -0.001 0.000 0.290 18 T C 1.056 175.755 174.700 -0.002 0.000 1.052 18 T CA -0.964 61.135 62.100 -0.001 0.000 1.017 18 T CB 1.319 70.186 68.868 -0.001 0.000 1.137 18 T HN 0.417 nan 8.240 nan 0.000 0.511 19 L N 1.290 122.512 121.223 -0.001 0.000 2.131 19 L HA -0.064 4.276 4.340 -0.001 0.000 0.210 19 L C 2.848 179.716 176.870 -0.003 0.000 1.092 19 L CA 1.297 56.136 54.840 -0.001 0.000 0.759 19 L CB -0.650 41.410 42.059 0.000 0.000 0.903 19 L HN 0.785 nan 8.230 nan 0.000 0.435 20 V N -3.978 115.935 119.914 -0.003 0.000 2.913 20 V HA -0.175 3.945 4.120 -0.001 0.000 0.260 20 V C 1.955 178.045 176.094 -0.006 0.000 1.098 20 V CA 1.170 63.468 62.300 -0.004 0.000 1.121 20 V CB -0.553 31.268 31.823 -0.003 0.000 0.714 20 V HN 0.411 nan 8.190 nan 0.000 0.487 21 M N -0.215 119.381 119.600 -0.007 0.000 2.556 21 M HA 0.375 4.855 4.480 -0.001 0.000 0.245 21 M C 0.405 176.697 176.300 -0.013 0.000 1.128 21 M CA 0.884 56.178 55.300 -0.010 0.000 1.069 21 M CB 0.106 32.700 32.600 -0.011 0.000 1.469 21 M HN 0.325 nan 8.290 nan 0.000 0.494 22 M N 1.050 120.643 119.600 -0.012 0.000 2.197 22 M HA 0.390 4.870 4.480 -0.001 0.000 0.301 22 M C -0.297 175.995 176.300 -0.013 0.000 0.987 22 M CA -0.470 54.821 55.300 -0.016 0.000 0.921 22 M CB 2.119 34.708 32.600 -0.018 0.000 1.569 22 M HN 0.114 nan 8.290 nan 0.000 0.431 23 R N 0.764 121.256 120.500 -0.014 0.000 2.943 23 R HA 0.838 5.178 4.340 -0.001 0.000 0.246 23 R C -0.730 175.563 176.300 -0.012 0.000 1.201 23 R CA -0.891 55.203 56.100 -0.011 0.000 1.056 23 R CB 1.624 31.919 30.300 -0.009 0.000 1.243 23 R HN 0.521 nan 8.270 nan 0.000 0.498 24 S N -0.630 115.064 115.700 -0.009 0.000 2.482 24 S HA 0.375 4.844 4.470 -0.001 0.000 0.303 24 S C -1.140 173.456 174.600 -0.008 0.000 1.091 24 S CA -0.565 57.630 58.200 -0.009 0.000 1.057 24 S CB 1.148 64.345 63.200 -0.005 0.000 1.031 24 S HN 0.634 nan 8.310 nan 0.000 0.485 25 E N 2.638 122.833 120.200 -0.008 0.000 2.372 25 E HA 0.373 4.723 4.350 -0.001 0.000 0.279 25 E C -1.650 174.946 176.600 -0.006 0.000 0.946 25 E CA -0.737 55.658 56.400 -0.007 0.000 0.769 25 E CB 1.988 31.683 29.700 -0.008 0.000 1.230 25 E HN 0.506 nan 8.360 nan 0.000 0.442 26 V N 4.118 124.030 119.914 -0.005 0.000 2.387 26 V HA 0.219 4.339 4.120 -0.001 0.000 0.260 26 V C 0.221 176.312 176.094 -0.004 0.000 1.054 26 V CA -0.122 62.176 62.300 -0.004 0.000 0.967 26 V CB 0.192 32.014 31.823 -0.002 0.000 1.036 26 V HN 0.418 nan 8.190 nan 0.000 0.481 27 V N 2.506 122.416 119.914 -0.005 0.000 3.126 27 V HA 0.848 4.967 4.120 -0.001 0.000 0.314 27 V C -0.279 175.812 176.094 -0.005 0.000 1.138 27 V CA -0.577 61.719 62.300 -0.006 0.000 1.034 27 V CB 2.484 34.301 31.823 -0.009 0.000 1.075 27 V HN 0.595 nan 8.190 nan 0.000 0.442 28 T N 2.807 117.358 114.554 -0.005 0.000 2.879 28 T HA 0.645 4.995 4.350 -0.001 0.000 0.290 28 T C -2.298 172.400 174.700 -0.004 0.000 0.993 28 T CA -0.483 61.615 62.100 -0.003 0.000 0.975 28 T CB 1.408 70.275 68.868 -0.002 0.000 0.981 28 T HN 1.030 nan 8.240 nan 0.000 0.439 29 P HA 0.357 nan 4.420 nan 0.000 0.272 29 P C -0.532 176.765 177.300 -0.004 0.000 1.240 29 P CA -0.477 62.622 63.100 -0.003 0.000 0.791 29 P CB 0.578 32.277 31.700 -0.002 0.000 0.978 30 V N 0.683 120.596 119.914 -0.002 0.000 2.614 30 V HA 0.411 4.531 4.120 -0.001 0.000 0.291 30 V C 1.222 177.313 176.094 -0.005 0.000 1.049 30 V CA 0.734 63.033 62.300 -0.002 0.000 1.038 30 V CB 0.661 32.486 31.823 0.003 0.000 0.980 30 V HN 0.987 nan 8.190 nan 0.000 0.481 31 G N 3.746 112.538 108.800 -0.014 0.000 3.039 31 G HA2 0.560 4.519 3.960 -0.001 0.000 0.159 31 G HA3 0.560 4.519 3.960 -0.001 0.000 0.159 31 G C -0.182 174.699 174.900 -0.031 0.000 1.284 31 G CA -1.076 44.007 45.100 -0.028 0.000 0.996 31 G HN 0.580 nan 8.290 nan 0.000 0.592 32 I N 3.177 123.700 120.570 -0.078 0.000 2.683 32 I HA 0.099 4.269 4.170 -0.001 0.000 0.286 32 I C -1.644 174.453 176.117 -0.033 0.000 1.175 32 I CA -1.079 60.165 61.300 -0.094 0.000 1.429 32 I CB 1.003 38.836 38.000 -0.279 0.000 1.371 32 I HN 0.179 nan 8.210 nan 0.000 0.569 33 P HA -0.044 nan 4.420 nan 0.000 0.266 33 P C 0.255 177.562 177.300 0.011 0.000 1.195 33 P CA -0.045 63.068 63.100 0.020 0.000 0.768 33 P CB 0.827 32.552 31.700 0.041 0.000 0.838 34 A N 4.655 127.477 122.820 0.004 0.000 2.024 34 A HA -0.222 4.097 4.320 -0.001 0.000 0.220 34 A C 1.955 179.545 177.584 0.010 0.000 1.164 34 A CA 1.833 53.871 52.037 0.001 0.000 0.643 34 A CB -1.059 17.941 19.000 -0.000 0.000 0.806 34 A HN 0.687 nan 8.150 nan 0.000 0.451 35 K N -0.740 119.671 120.400 0.019 0.000 2.280 35 K HA -0.154 4.166 4.320 -0.001 0.000 0.202 35 K C 0.314 176.935 176.600 0.035 0.000 1.047 35 K CA 1.585 57.886 56.287 0.024 0.000 0.942 35 K CB -0.299 32.216 32.500 0.025 0.000 0.739 35 K HN 0.181 nan 8.250 nan 0.000 0.457 36 D N 1.052 121.481 120.400 0.048 0.000 2.349 36 D HA 0.092 4.732 4.640 -0.001 0.000 0.224 36 D C 1.561 177.891 176.300 0.050 0.000 1.029 36 D CA 0.203 54.248 54.000 0.075 0.000 0.879 36 D CB -0.016 40.870 40.800 0.142 0.000 0.906 36 D HN 0.268 nan 8.370 nan 0.000 0.528 37 I N 1.849 122.432 120.570 0.022 0.000 2.151 37 I HA -0.231 3.939 4.170 -0.001 0.000 0.243 37 I C -0.510 175.619 176.117 0.019 0.000 1.080 37 I CA 1.258 62.565 61.300 0.010 0.000 1.339 37 I CB -1.281 36.721 38.000 0.002 0.000 1.039 37 I HN 0.074 nan 8.210 nan 0.000 0.409 38 P HA -0.206 nan 4.420 nan 0.000 0.216 38 P C 1.243 178.561 177.300 0.030 0.000 1.150 38 P CA 1.686 64.799 63.100 0.022 0.000 0.837 38 P CB -0.337 31.374 31.700 0.019 0.000 0.786 39 R N -0.083 120.445 120.500 0.046 0.000 2.193 39 R HA 0.092 4.432 4.340 -0.001 0.000 0.213 39 R C 2.198 178.541 176.300 0.072 0.000 1.055 39 R CA 0.610 56.745 56.100 0.058 0.000 0.995 39 R CB -1.199 29.145 30.300 0.072 0.000 0.893 39 R HN 0.187 nan 8.270 nan 0.000 0.459 40 L N 1.682 122.944 121.223 0.066 0.000 2.291 40 L HA 0.063 4.403 4.340 -0.001 0.000 0.214 40 L C 0.573 177.462 176.870 0.030 0.000 1.120 40 L CA 0.012 54.883 54.840 0.051 0.000 0.799 40 L CB -0.032 42.031 42.059 0.007 0.000 0.925 40 L HN -0.043 nan 8.230 nan 0.000 0.446 41 V N 1.556 121.485 119.914 0.024 0.000 2.584 41 V HA -0.120 4.000 4.120 -0.001 0.000 0.303 41 V C 1.310 177.415 176.094 0.018 0.000 1.035 41 V CA 1.137 63.447 62.300 0.016 0.000 1.172 41 V CB 0.639 32.470 31.823 0.013 0.000 0.896 41 V HN 0.783 nan 8.190 nan 0.000 0.486 42 S N 2.212 117.921 115.700 0.014 0.000 2.857 42 S HA -0.232 4.238 4.470 -0.001 0.000 0.268 42 S C 0.010 174.620 174.600 0.018 0.000 1.297 42 S CA 1.178 59.386 58.200 0.013 0.000 1.280 42 S CB -2.016 61.192 63.200 0.013 0.000 1.562 42 S HN 0.609 nan 8.310 nan 0.000 0.661 43 M N 1.487 121.101 119.600 0.024 0.000 2.228 43 M HA 0.373 4.853 4.480 -0.001 0.000 0.326 43 M C 0.730 177.041 176.300 0.019 0.000 1.122 43 M CA 0.254 55.572 55.300 0.031 0.000 1.161 43 M CB 0.434 33.065 32.600 0.052 0.000 1.437 43 M HN 0.356 nan 8.290 nan 0.000 0.465 44 Q N 0.792 120.604 119.800 0.019 0.000 2.257 44 Q HA 0.569 4.909 4.340 -0.001 0.000 0.262 44 Q C -0.925 175.080 176.000 0.008 0.000 0.997 44 Q CA -0.925 54.884 55.803 0.011 0.000 0.873 44 Q CB 2.312 31.057 28.738 0.011 0.000 1.312 44 Q HN 0.612 nan 8.270 nan 0.000 0.450 45 V N -0.197 119.716 119.914 -0.000 0.000 2.743 45 V HA 0.300 4.420 4.120 -0.001 0.000 0.301 45 V C 0.341 176.435 176.094 -0.000 0.000 1.057 45 V CA -0.670 61.627 62.300 -0.005 0.000 1.006 45 V CB 1.278 33.093 31.823 -0.014 0.000 1.024 45 V HN 0.940 nan 8.190 nan 0.000 0.473 46 N N 1.320 120.021 118.700 0.001 0.000 2.230 46 N HA 0.127 4.866 4.740 -0.001 0.000 0.202 46 N C 0.252 175.762 175.510 0.000 0.000 1.119 46 N CA -0.334 52.718 53.050 0.003 0.000 0.851 46 N CB 0.069 38.561 38.487 0.008 0.000 0.990 46 N HN 0.936 nan 8.380 nan 0.000 0.497 47 R N -1.960 118.538 120.500 -0.003 0.000 2.710 47 R HA 0.746 5.085 4.340 -0.001 0.000 0.270 47 R C -1.425 174.871 176.300 -0.007 0.000 1.021 47 R CA -0.980 55.117 56.100 -0.004 0.000 0.889 47 R CB 0.699 30.996 30.300 -0.005 0.000 1.243 47 R HN -0.083 nan 8.270 nan 0.000 0.464 48 A N 1.433 124.250 122.820 -0.006 0.000 2.440 48 A HA 0.434 4.754 4.320 -0.001 0.000 0.251 48 A C -0.178 177.400 177.584 -0.010 0.000 1.089 48 A CA -0.437 51.595 52.037 -0.007 0.000 0.779 48 A CB 0.589 19.586 19.000 -0.006 0.000 1.022 48 A HN 0.393 nan 8.150 nan 0.000 0.492 49 V N 5.953 125.860 119.914 -0.012 0.000 2.313 49 V HA 0.274 4.393 4.120 -0.001 0.000 0.278 49 V C -2.276 173.810 176.094 -0.013 0.000 1.017 49 V CA -1.513 60.778 62.300 -0.015 0.000 0.823 49 V CB 1.218 33.029 31.823 -0.021 0.000 1.010 49 V HN 0.772 nan 8.190 nan 0.000 0.443 50 P HA 0.062 nan 4.420 nan 0.000 0.268 50 P C -0.136 177.158 177.300 -0.011 0.000 1.208 50 P CA -0.406 62.688 63.100 -0.010 0.000 0.777 50 P CB 0.497 32.192 31.700 -0.009 0.000 0.875 51 L N 2.363 123.580 121.223 -0.010 0.000 2.615 51 L HA 0.182 4.522 4.340 -0.001 0.000 0.284 51 L C 1.390 178.254 176.870 -0.010 0.000 1.237 51 L CA 2.080 56.914 54.840 -0.010 0.000 0.905 51 L CB -1.147 40.908 42.059 -0.008 0.000 1.149 51 L HN 0.775 nan 8.230 nan 0.000 0.499 52 G N 1.978 110.771 108.800 -0.012 0.000 2.179 52 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.260 52 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.260 52 G C 0.473 175.365 174.900 -0.013 0.000 0.977 52 G CA 0.335 45.428 45.100 -0.011 0.000 0.641 52 G HN 0.886 nan 8.290 nan 0.000 0.533 53 T N 2.252 116.796 114.554 -0.016 0.000 2.884 53 T HA 0.486 4.836 4.350 -0.001 0.000 0.298 53 T C 0.660 175.346 174.700 -0.024 0.000 0.998 53 T CA 0.577 62.666 62.100 -0.018 0.000 1.124 53 T CB 1.272 70.129 68.868 -0.018 0.000 0.931 53 T HN 0.238 nan 8.240 nan 0.000 0.531 54 T N 4.517 119.056 114.554 -0.024 0.000 2.834 54 T HA 0.206 4.555 4.350 -0.001 0.000 0.298 54 T C 0.587 175.261 174.700 -0.043 0.000 0.966 54 T CA -0.405 61.676 62.100 -0.032 0.000 1.141 54 T CB 0.051 68.903 68.868 -0.026 0.000 0.905 54 T HN 0.348 nan 8.240 nan 0.000 0.535 55 L N 4.803 125.990 121.223 -0.060 0.000 2.418 55 L HA 0.231 4.570 4.340 -0.001 0.000 0.274 55 L C 0.506 177.313 176.870 -0.105 0.000 1.135 55 L CA -0.207 54.582 54.840 -0.086 0.000 0.870 55 L CB 0.325 42.317 42.059 -0.112 0.000 1.154 55 L HN 0.420 nan 8.230 nan 0.000 0.462 56 M N 4.875 124.420 119.600 -0.092 0.000 2.478 56 M HA 0.323 4.802 4.480 -0.001 0.000 0.327 56 M C -1.521 174.711 176.300 -0.113 0.000 1.187 56 M CA -2.309 52.943 55.300 -0.080 0.000 1.022 56 M CB 1.049 33.626 32.600 -0.038 0.000 1.629 56 M HN 0.140 nan 8.290 nan 0.000 0.461 57 P HA -0.193 nan 4.420 nan 0.000 0.216 57 P C 0.652 177.992 177.300 0.067 0.000 1.150 57 P CA 1.509 64.613 63.100 0.007 0.000 0.843 57 P CB -0.058 31.775 31.700 0.222 0.000 0.787 58 D N -1.314 119.110 120.400 0.039 0.000 2.371 58 D HA -0.120 4.520 4.640 -0.001 0.000 0.221 58 D C 1.466 177.775 176.300 0.016 0.000 0.986 58 D CA 0.905 54.928 54.000 0.037 0.000 0.899 58 D CB -0.917 39.898 40.800 0.026 0.000 0.902 58 D HN 0.259 nan 8.370 nan 0.000 0.530 59 M N 0.096 119.689 119.600 -0.013 0.000 2.541 59 M HA 0.098 4.578 4.480 -0.001 0.000 0.252 59 M C 0.081 176.371 176.300 -0.016 0.000 1.125 59 M CA 0.206 55.495 55.300 -0.020 0.000 1.091 59 M CB 1.029 33.606 32.600 -0.039 0.000 1.420 59 M HN -0.211 nan 8.290 nan 0.000 0.486 60 V N 1.761 121.668 119.914 -0.010 0.000 2.370 60 V HA 0.219 4.338 4.120 -0.001 0.000 0.283 60 V C -0.046 176.088 176.094 0.068 0.000 1.023 60 V CA -1.071 61.235 62.300 0.011 0.000 0.857 60 V CB 1.359 33.161 31.823 -0.036 0.000 0.985 60 V HN 0.186 nan 8.190 nan 0.000 0.443 61 K N 3.318 123.748 120.400 0.051 0.000 2.379 61 K HA 0.450 4.769 4.320 -0.001 0.000 0.284 61 K C 1.196 177.838 176.600 0.070 0.000 1.044 61 K CA 0.721 57.040 56.287 0.052 0.000 0.974 61 K CB 0.634 33.154 32.500 0.032 0.000 0.962 61 K HN 1.098 nan 8.250 nan 0.000 0.474 62 G N 2.415 111.256 108.800 0.068 0.000 2.176 62 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.253 62 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.253 62 G C -0.393 174.553 174.900 0.077 0.000 0.979 62 G CA -0.075 45.058 45.100 0.056 0.000 0.641 62 G HN 0.655 nan 8.290 nan 0.000 0.530 63 Y N 1.703 122.003 120.300 -0.000 0.000 2.359 63 Y HA 0.561 5.111 4.550 -0.000 0.000 0.334 63 Y C 0.234 176.134 175.900 -0.000 0.000 1.058 63 Y CA -0.140 57.960 58.100 -0.000 0.000 1.244 63 Y CB 0.878 39.338 38.460 -0.000 0.000 1.187 63 Y HN 0.751 nan 8.280 nan 0.000 0.510 64 A N 5.325 127.759 122.820 -0.644 0.000 2.398 64 A HA 0.826 5.146 4.320 -0.001 0.000 0.301 64 A C -0.918 176.205 177.584 -0.768 0.000 1.041 64 A CA -0.306 51.426 52.037 -0.509 0.000 0.711 64 A CB 0.628 19.488 19.000 -0.233 0.000 1.240 64 A HN 1.060 nan 8.150 nan 0.000 0.420 65 A N 0.000 122.471 122.820 -0.582 0.000 2.254 65 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 65 A CA 0.000 51.826 52.037 -0.351 0.000 0.836 65 A CB 0.000 18.946 19.000 -0.089 0.000 0.831 65 A HN 0.000 nan 8.150 nan 0.000 0.486