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 1gzi_1_A DATA FIRST_RESID 1 DATA SEQUENCE NQASVVANQL IPINTALTLV MMRSEVVTPV GIPAEDIPRL VSMQVNRAVP DATA SEQUENCE LGTTLMPDMV KGYAA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.512 175.510 0.003 0.000 1.280 1 N CA 0.000 53.051 53.050 0.002 0.000 0.885 1 N CB 0.000 38.488 38.487 0.002 0.000 1.341 2 Q N 1.095 120.897 119.800 0.003 0.000 2.295 2 Q HA 0.561 4.900 4.340 -0.002 0.000 0.259 2 Q C -0.763 175.239 176.000 0.002 0.000 0.976 2 Q CA -0.320 55.485 55.803 0.004 0.000 0.923 2 Q CB 1.350 30.091 28.738 0.006 0.000 1.185 2 Q HN 0.441 nan 8.270 nan 0.000 0.410 3 A N 2.631 125.452 122.820 0.002 0.000 2.293 3 A HA 0.657 4.976 4.320 -0.002 0.000 0.302 3 A C -0.284 177.299 177.584 -0.002 0.000 1.119 3 A CA -0.434 51.603 52.037 -0.000 0.000 0.823 3 A CB 1.093 20.093 19.000 -0.000 0.000 1.097 3 A HN 0.657 nan 8.150 nan 0.000 0.491 4 S N -0.733 114.963 115.700 -0.007 0.000 2.715 4 S HA 0.577 5.046 4.470 -0.002 0.000 0.307 4 S C -0.365 174.224 174.600 -0.018 0.000 1.119 4 S CA -0.599 57.593 58.200 -0.013 0.000 0.937 4 S CB 1.581 64.770 63.200 -0.018 0.000 1.150 4 S HN 0.608 nan 8.310 nan 0.000 0.521 5 V N 1.964 121.860 119.914 -0.030 0.000 2.555 5 V HA 0.378 4.497 4.120 -0.002 0.000 0.286 5 V C -0.308 175.765 176.094 -0.035 0.000 1.044 5 V CA -0.137 62.142 62.300 -0.035 0.000 1.026 5 V CB 0.856 32.648 31.823 -0.053 0.000 0.981 5 V HN 0.582 nan 8.190 nan 0.000 0.480 6 V N 3.509 123.407 119.914 -0.027 0.000 2.735 6 V HA 0.685 4.804 4.120 -0.002 0.000 0.310 6 V C 0.348 176.428 176.094 -0.023 0.000 1.061 6 V CA -0.842 61.443 62.300 -0.024 0.000 0.913 6 V CB 2.089 33.901 31.823 -0.018 0.000 1.005 6 V HN 1.017 nan 8.190 nan 0.000 0.428 7 A N 2.528 125.334 122.820 -0.023 0.000 2.492 7 A HA 0.247 4.566 4.320 -0.002 0.000 0.254 7 A C 0.818 178.393 177.584 -0.015 0.000 1.091 7 A CA 0.201 52.226 52.037 -0.020 0.000 0.768 7 A CB -0.387 18.601 19.000 -0.020 0.000 1.028 7 A HN 0.942 nan 8.150 nan 0.000 0.498 8 N N 0.802 119.494 118.700 -0.013 0.000 2.280 8 N HA 0.044 4.783 4.740 -0.002 0.000 0.192 8 N C 0.281 175.786 175.510 -0.008 0.000 1.109 8 N CA 0.790 53.835 53.050 -0.010 0.000 0.855 8 N CB 0.087 38.569 38.487 -0.008 0.000 0.974 8 N HN 0.849 nan 8.380 nan 0.000 0.482 9 Q N -1.033 118.761 119.800 -0.009 0.000 2.685 9 Q HA 0.222 4.561 4.340 -0.002 0.000 0.301 9 Q C -1.291 174.704 176.000 -0.009 0.000 0.924 9 Q CA -1.077 54.721 55.803 -0.008 0.000 0.755 9 Q CB 0.726 29.461 28.738 -0.006 0.000 1.470 9 Q HN 0.026 nan 8.270 nan 0.000 0.434 10 L N 1.264 122.482 121.223 -0.008 0.000 2.499 10 L HA 0.338 4.677 4.340 -0.002 0.000 0.273 10 L C -1.168 175.697 176.870 -0.008 0.000 1.195 10 L CA 0.611 55.447 54.840 -0.008 0.000 0.882 10 L CB 0.216 42.271 42.059 -0.007 0.000 1.133 10 L HN 0.590 nan 8.230 nan 0.000 0.483 11 I N 7.410 127.974 120.570 -0.010 0.000 2.359 11 I HA 0.367 4.536 4.170 -0.002 0.000 0.284 11 I C -2.067 174.044 176.117 -0.009 0.000 1.018 11 I CA -1.976 59.318 61.300 -0.010 0.000 1.173 11 I CB 1.221 39.213 38.000 -0.014 0.000 1.326 11 I HN 0.558 nan 8.210 nan 0.000 0.462 12 P HA 0.100 nan 4.420 nan 0.000 0.271 12 P C 0.139 177.436 177.300 -0.005 0.000 1.233 12 P CA -0.297 62.800 63.100 -0.005 0.000 0.789 12 P CB 0.858 32.556 31.700 -0.004 0.000 0.951 13 I N 1.740 122.308 120.570 -0.004 0.000 2.932 13 I HA -0.153 4.016 4.170 -0.002 0.000 0.295 13 I C 0.406 176.522 176.117 -0.002 0.000 1.227 13 I CA 0.501 61.799 61.300 -0.003 0.000 1.429 13 I CB -0.123 37.876 38.000 -0.002 0.000 1.339 13 I HN 0.431 nan 8.210 nan 0.000 0.589 14 N N 3.305 122.005 118.700 -0.001 0.000 2.716 14 N HA -0.168 4.571 4.740 -0.002 0.000 0.250 14 N C -0.962 174.549 175.510 0.001 0.000 1.033 14 N CA 1.190 54.240 53.050 0.001 0.000 0.727 14 N CB -1.312 37.176 38.487 0.002 0.000 0.950 14 N HN 0.603 nan 8.380 nan 0.000 0.541 15 T N -0.279 114.275 114.554 -0.000 0.000 2.824 15 T HA 0.672 5.021 4.350 -0.002 0.000 0.282 15 T C 0.366 175.066 174.700 0.000 0.000 0.993 15 T CA -0.325 61.775 62.100 -0.000 0.000 0.967 15 T CB 1.848 70.715 68.868 -0.002 0.000 0.960 15 T HN 0.346 nan 8.240 nan 0.000 0.441 16 A N 3.768 126.590 122.820 0.002 0.000 2.440 16 A HA 0.541 4.860 4.320 -0.002 0.000 0.251 16 A C 0.229 177.814 177.584 0.002 0.000 1.089 16 A CA -0.368 51.672 52.037 0.004 0.000 0.779 16 A CB -0.169 18.834 19.000 0.005 0.000 1.022 16 A HN 0.871 nan 8.150 nan 0.000 0.492 17 L N 2.468 123.691 121.223 0.001 0.000 2.416 17 L HA 0.350 4.689 4.340 -0.002 0.000 0.272 17 L C 1.131 178.002 176.870 0.001 0.000 1.161 17 L CA -0.082 54.757 54.840 -0.002 0.000 0.845 17 L CB 0.853 42.909 42.059 -0.005 0.000 1.119 17 L HN 0.926 nan 8.230 nan 0.000 0.464 18 T N -0.739 113.814 114.554 -0.001 0.000 2.942 18 T HA 0.425 4.775 4.350 -0.002 0.000 0.289 18 T C 1.004 175.703 174.700 -0.001 0.000 1.044 18 T CA -0.930 61.170 62.100 0.000 0.000 1.023 18 T CB 1.303 70.171 68.868 -0.000 0.000 1.123 18 T HN 0.432 nan 8.240 nan 0.000 0.512 19 L N 1.006 122.229 121.223 0.000 0.000 2.191 19 L HA -0.032 4.307 4.340 -0.002 0.000 0.212 19 L C 2.464 179.333 176.870 -0.002 0.000 1.103 19 L CA 0.634 55.474 54.840 -0.000 0.000 0.769 19 L CB -0.355 41.705 42.059 0.001 0.000 0.908 19 L HN 0.594 nan 8.230 nan 0.000 0.438 20 V N -0.753 119.160 119.914 -0.002 0.000 3.217 20 V HA -0.169 3.950 4.120 -0.002 0.000 0.264 20 V C 2.046 178.137 176.094 -0.005 0.000 1.135 20 V CA 1.113 63.412 62.300 -0.003 0.000 1.142 20 V CB -0.332 31.489 31.823 -0.002 0.000 0.754 20 V HN 0.451 nan 8.190 nan 0.000 0.484 21 M N -1.066 118.530 119.600 -0.006 0.000 2.514 21 M HA 0.216 4.695 4.480 -0.002 0.000 0.258 21 M C 0.508 176.801 176.300 -0.012 0.000 1.119 21 M CA 1.083 56.378 55.300 -0.009 0.000 1.111 21 M CB 0.202 32.796 32.600 -0.010 0.000 1.390 21 M HN 0.209 nan 8.290 nan 0.000 0.475 22 M N 1.271 120.865 119.600 -0.011 0.000 2.134 22 M HA 0.358 4.837 4.480 -0.002 0.000 0.310 22 M C -0.205 176.088 176.300 -0.011 0.000 0.966 22 M CA -0.444 54.848 55.300 -0.014 0.000 0.922 22 M CB 1.723 34.314 32.600 -0.015 0.000 1.537 22 M HN 0.123 nan 8.290 nan 0.000 0.424 23 R N 1.146 121.639 120.500 -0.012 0.000 2.810 23 R HA 0.829 5.168 4.340 -0.002 0.000 0.245 23 R C -0.494 175.800 176.300 -0.010 0.000 1.168 23 R CA -0.840 55.255 56.100 -0.009 0.000 1.096 23 R CB 1.318 31.614 30.300 -0.008 0.000 1.259 23 R HN 0.562 nan 8.270 nan 0.000 0.518 24 S N -0.456 115.240 115.700 -0.007 0.000 2.532 24 S HA 0.449 4.918 4.470 -0.002 0.000 0.299 24 S C -1.150 173.446 174.600 -0.006 0.000 1.105 24 S CA -0.734 57.461 58.200 -0.007 0.000 1.018 24 S CB 1.581 64.779 63.200 -0.004 0.000 1.021 24 S HN 0.724 nan 8.310 nan 0.000 0.483 25 E N 1.720 121.916 120.200 -0.007 0.000 2.413 25 E HA 0.412 4.761 4.350 -0.002 0.000 0.277 25 E C -1.461 175.136 176.600 -0.005 0.000 0.958 25 E CA -1.210 55.186 56.400 -0.006 0.000 0.779 25 E CB 1.985 31.681 29.700 -0.007 0.000 1.278 25 E HN 0.426 nan 8.360 nan 0.000 0.456 26 V N 2.329 122.241 119.914 -0.004 0.000 2.372 26 V HA 0.224 4.343 4.120 -0.002 0.000 0.261 26 V C -0.004 176.088 176.094 -0.004 0.000 1.055 26 V CA -0.184 62.114 62.300 -0.003 0.000 0.930 26 V CB 0.131 31.953 31.823 -0.002 0.000 1.031 26 V HN 0.468 nan 8.190 nan 0.000 0.479 27 V N 2.225 122.136 119.914 -0.005 0.000 3.141 27 V HA 0.875 4.994 4.120 -0.002 0.000 0.312 27 V C -0.417 175.674 176.094 -0.005 0.000 1.157 27 V CA -0.649 61.647 62.300 -0.005 0.000 1.041 27 V CB 2.254 34.072 31.823 -0.008 0.000 1.071 27 V HN 0.589 nan 8.190 nan 0.000 0.441 28 T N 1.946 116.498 114.554 -0.005 0.000 2.952 28 T HA 0.711 5.060 4.350 -0.002 0.000 0.305 28 T C -2.640 172.058 174.700 -0.004 0.000 1.064 28 T CA -0.754 61.344 62.100 -0.004 0.000 1.008 28 T CB 1.577 70.444 68.868 -0.002 0.000 1.078 28 T HN 1.055 nan 8.240 nan 0.000 0.459 29 P HA 0.428 nan 4.420 nan 0.000 0.274 29 P C -0.661 176.636 177.300 -0.005 0.000 1.246 29 P CA -0.484 62.614 63.100 -0.003 0.000 0.795 29 P CB 0.415 32.113 31.700 -0.003 0.000 1.006 30 V N 0.391 120.303 119.914 -0.002 0.000 2.686 30 V HA 0.476 4.595 4.120 -0.002 0.000 0.295 30 V C 1.156 177.246 176.094 -0.006 0.000 1.055 30 V CA 0.596 62.894 62.300 -0.003 0.000 1.050 30 V CB 0.702 32.526 31.823 0.003 0.000 0.984 30 V HN 0.974 nan 8.190 nan 0.000 0.482 31 G N 3.253 112.045 108.800 -0.013 0.000 3.122 31 G HA2 0.595 4.554 3.960 -0.002 0.000 0.180 31 G HA3 0.595 4.554 3.960 -0.002 0.000 0.180 31 G C -0.289 174.595 174.900 -0.027 0.000 1.279 31 G CA -1.112 43.972 45.100 -0.027 0.000 0.987 31 G HN 0.582 nan 8.290 nan 0.000 0.589 32 I N 3.010 123.539 120.570 -0.069 0.000 2.683 32 I HA 0.099 4.268 4.170 -0.002 0.000 0.286 32 I C -1.693 174.410 176.117 -0.023 0.000 1.175 32 I CA -1.058 60.199 61.300 -0.073 0.000 1.429 32 I CB 0.993 38.855 38.000 -0.230 0.000 1.371 32 I HN 0.163 nan 8.210 nan 0.000 0.569 33 P HA -0.024 nan 4.420 nan 0.000 0.268 33 P C 0.208 177.518 177.300 0.017 0.000 1.205 33 P CA -0.088 63.027 63.100 0.024 0.000 0.771 33 P CB 0.818 32.545 31.700 0.043 0.000 0.858 34 A N 3.414 126.240 122.820 0.009 0.000 2.070 34 A HA -0.190 4.129 4.320 -0.002 0.000 0.220 34 A C 1.881 179.473 177.584 0.014 0.000 1.159 34 A CA 1.458 53.498 52.037 0.006 0.000 0.656 34 A CB -1.024 17.978 19.000 0.003 0.000 0.800 34 A HN 0.707 nan 8.150 nan 0.000 0.453 35 E N -0.341 119.872 120.200 0.021 0.000 2.338 35 E HA -0.187 4.162 4.350 -0.002 0.000 0.197 35 E C 0.078 176.699 176.600 0.036 0.000 1.007 35 E CA 1.213 57.628 56.400 0.025 0.000 0.849 35 E CB -0.312 29.402 29.700 0.024 0.000 0.774 35 E HN 0.422 nan 8.360 nan 0.000 0.506 36 D N 0.747 121.178 120.400 0.052 0.000 2.340 36 D HA 0.140 4.779 4.640 -0.002 0.000 0.220 36 D C 1.665 178.001 176.300 0.061 0.000 1.039 36 D CA -0.007 54.042 54.000 0.081 0.000 0.866 36 D CB 0.028 40.923 40.800 0.157 0.000 0.913 36 D HN 0.291 nan 8.370 nan 0.000 0.523 37 I N 1.851 122.440 120.570 0.031 0.000 2.127 37 I HA -0.218 3.951 4.170 -0.002 0.000 0.241 37 I C -0.533 175.599 176.117 0.025 0.000 1.075 37 I CA 1.272 62.583 61.300 0.018 0.000 1.334 37 I CB -1.179 36.826 38.000 0.007 0.000 1.040 37 I HN 0.044 nan 8.210 nan 0.000 0.405 38 P HA -0.216 nan 4.420 nan 0.000 0.216 38 P C 1.230 178.549 177.300 0.031 0.000 1.150 38 P CA 1.711 64.825 63.100 0.023 0.000 0.843 38 P CB -0.338 31.374 31.700 0.020 0.000 0.787 39 R N -0.199 120.329 120.500 0.046 0.000 2.297 39 R HA 0.141 4.480 4.340 -0.002 0.000 0.197 39 R C 1.930 178.276 176.300 0.077 0.000 0.943 39 R CA 0.292 56.426 56.100 0.057 0.000 1.038 39 R CB -0.857 29.479 30.300 0.058 0.000 0.957 39 R HN 0.164 nan 8.270 nan 0.000 0.484 40 L N 1.197 122.463 121.223 0.073 0.000 2.313 40 L HA 0.100 4.439 4.340 -0.002 0.000 0.214 40 L C 0.488 177.379 176.870 0.035 0.000 1.119 40 L CA -0.095 54.781 54.840 0.061 0.000 0.809 40 L CB 0.129 42.199 42.059 0.018 0.000 0.933 40 L HN -0.040 nan 8.230 nan 0.000 0.449 41 V N 1.410 121.340 119.914 0.027 0.000 2.584 41 V HA -0.117 4.002 4.120 -0.002 0.000 0.303 41 V C 1.362 177.468 176.094 0.020 0.000 1.035 41 V CA 1.184 63.494 62.300 0.018 0.000 1.172 41 V CB 0.663 32.495 31.823 0.015 0.000 0.896 41 V HN 0.753 nan 8.190 nan 0.000 0.486 42 S N 2.550 118.259 115.700 0.015 0.000 2.691 42 S HA -0.224 4.245 4.470 -0.002 0.000 0.262 42 S C 0.054 174.665 174.600 0.019 0.000 1.284 42 S CA 1.197 59.406 58.200 0.015 0.000 1.372 42 S CB -1.762 61.446 63.200 0.014 0.000 1.693 42 S HN 0.605 nan 8.310 nan 0.000 0.647 43 M N 1.553 121.169 119.600 0.026 0.000 2.241 43 M HA 0.382 4.861 4.480 -0.002 0.000 0.335 43 M C 0.652 176.963 176.300 0.019 0.000 1.122 43 M CA 0.169 55.489 55.300 0.032 0.000 1.164 43 M CB 0.553 33.186 32.600 0.054 0.000 1.459 43 M HN 0.377 nan 8.290 nan 0.000 0.461 44 Q N 0.956 120.768 119.800 0.019 0.000 2.235 44 Q HA 0.529 4.868 4.340 -0.002 0.000 0.256 44 Q C -0.735 175.269 176.000 0.006 0.000 0.951 44 Q CA -0.873 54.936 55.803 0.010 0.000 0.890 44 Q CB 2.122 30.866 28.738 0.010 0.000 1.279 44 Q HN 0.614 nan 8.270 nan 0.000 0.444 45 V N -0.184 119.729 119.914 -0.002 0.000 2.904 45 V HA 0.258 4.377 4.120 -0.002 0.000 0.305 45 V C 0.353 176.446 176.094 -0.002 0.000 1.067 45 V CA -0.573 61.722 62.300 -0.008 0.000 1.044 45 V CB 1.173 32.986 31.823 -0.016 0.000 1.050 45 V HN 0.953 nan 8.190 nan 0.000 0.475 46 N N 0.875 119.573 118.700 -0.002 0.000 2.230 46 N HA 0.156 4.895 4.740 -0.002 0.000 0.202 46 N C 0.208 175.717 175.510 -0.002 0.000 1.119 46 N CA -0.357 52.694 53.050 0.001 0.000 0.851 46 N CB 0.080 38.571 38.487 0.005 0.000 0.990 46 N HN 0.940 nan 8.380 nan 0.000 0.497 47 R N -2.009 118.488 120.500 -0.006 0.000 2.716 47 R HA 0.740 5.079 4.340 -0.002 0.000 0.271 47 R C -1.466 174.830 176.300 -0.008 0.000 1.028 47 R CA -0.973 55.124 56.100 -0.006 0.000 0.883 47 R CB 0.578 30.873 30.300 -0.007 0.000 1.250 47 R HN -0.087 nan 8.270 nan 0.000 0.465 48 A N 1.272 124.088 122.820 -0.007 0.000 2.462 48 A HA 0.449 4.768 4.320 -0.002 0.000 0.243 48 A C -0.209 177.369 177.584 -0.011 0.000 1.076 48 A CA -0.411 51.621 52.037 -0.008 0.000 0.773 48 A CB 0.592 19.588 19.000 -0.007 0.000 1.010 48 A HN 0.386 nan 8.150 nan 0.000 0.493 49 V N 5.669 125.575 119.914 -0.013 0.000 2.326 49 V HA 0.285 4.404 4.120 -0.002 0.000 0.281 49 V C -2.298 173.788 176.094 -0.014 0.000 1.015 49 V CA -1.483 60.808 62.300 -0.016 0.000 0.823 49 V CB 1.247 33.058 31.823 -0.021 0.000 1.009 49 V HN 0.773 nan 8.190 nan 0.000 0.436 50 P HA 0.071 nan 4.420 nan 0.000 0.269 50 P C -0.148 177.145 177.300 -0.011 0.000 1.217 50 P CA -0.401 62.693 63.100 -0.010 0.000 0.783 50 P CB 0.510 32.205 31.700 -0.009 0.000 0.898 51 L N 2.075 123.292 121.223 -0.009 0.000 2.578 51 L HA 0.223 4.562 4.340 -0.002 0.000 0.279 51 L C 1.355 178.219 176.870 -0.010 0.000 1.227 51 L CA 1.894 56.728 54.840 -0.010 0.000 0.900 51 L CB -1.173 40.882 42.059 -0.008 0.000 1.144 51 L HN 0.764 nan 8.230 nan 0.000 0.496 52 G N 2.050 110.844 108.800 -0.011 0.000 2.148 52 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.254 52 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.254 52 G C 0.460 175.352 174.900 -0.013 0.000 0.981 52 G CA 0.359 45.452 45.100 -0.011 0.000 0.670 52 G HN 0.873 nan 8.290 nan 0.000 0.528 53 T N 1.864 116.409 114.554 -0.016 0.000 2.869 53 T HA 0.501 4.850 4.350 -0.002 0.000 0.295 53 T C 0.737 175.423 174.700 -0.023 0.000 0.987 53 T CA 0.521 62.610 62.100 -0.018 0.000 1.109 53 T CB 1.169 70.026 68.868 -0.019 0.000 0.932 53 T HN 0.229 nan 8.240 nan 0.000 0.518 54 T N 4.229 118.769 114.554 -0.024 0.000 2.870 54 T HA 0.233 4.582 4.350 -0.002 0.000 0.300 54 T C 0.228 174.903 174.700 -0.043 0.000 0.989 54 T CA -0.524 61.558 62.100 -0.030 0.000 1.139 54 T CB 0.176 69.028 68.868 -0.025 0.000 0.920 54 T HN 0.198 nan 8.240 nan 0.000 0.537 55 L N 4.702 125.890 121.223 -0.058 0.000 2.319 55 L HA 0.355 4.694 4.340 -0.002 0.000 0.280 55 L C 0.260 177.067 176.870 -0.105 0.000 1.099 55 L CA 0.359 55.149 54.840 -0.084 0.000 0.828 55 L CB 0.537 42.532 42.059 -0.106 0.000 1.150 55 L HN 0.492 nan 8.230 nan 0.000 0.442 56 M N 4.963 124.503 119.600 -0.100 0.000 2.644 56 M HA 0.392 4.871 4.480 -0.002 0.000 0.316 56 M C -1.564 174.655 176.300 -0.135 0.000 1.200 56 M CA -2.265 52.979 55.300 -0.093 0.000 0.944 56 M CB 1.242 33.814 32.600 -0.046 0.000 1.691 56 M HN 0.196 nan 8.290 nan 0.000 0.471 57 P HA -0.175 nan 4.420 nan 0.000 0.217 57 P C 0.585 177.896 177.300 0.019 0.000 1.148 57 P CA 1.465 64.522 63.100 -0.072 0.000 0.828 57 P CB -0.040 31.763 31.700 0.171 0.000 0.783 58 D N -1.600 118.807 120.400 0.012 0.000 2.363 58 D HA -0.075 4.564 4.640 -0.002 0.000 0.220 58 D C 1.445 177.746 176.300 0.002 0.000 0.994 58 D CA 0.670 54.684 54.000 0.023 0.000 0.890 58 D CB -0.851 39.961 40.800 0.018 0.000 0.906 58 D HN 0.241 nan 8.370 nan 0.000 0.530 59 M N 0.106 119.690 119.600 -0.028 0.000 2.509 59 M HA 0.109 4.588 4.480 -0.002 0.000 0.250 59 M C -0.032 176.251 176.300 -0.027 0.000 1.132 59 M CA 0.201 55.483 55.300 -0.030 0.000 1.080 59 M CB 1.107 33.678 32.600 -0.048 0.000 1.408 59 M HN -0.210 nan 8.290 nan 0.000 0.484 60 V N 1.513 121.411 119.914 -0.026 0.000 2.384 60 V HA 0.236 4.355 4.120 -0.002 0.000 0.287 60 V C 0.055 176.183 176.094 0.057 0.000 1.020 60 V CA -1.159 61.139 62.300 -0.003 0.000 0.850 60 V CB 1.493 33.281 31.823 -0.058 0.000 0.987 60 V HN 0.141 nan 8.190 nan 0.000 0.436 61 K N 3.149 123.576 120.400 0.045 0.000 2.416 61 K HA 0.364 4.683 4.320 -0.002 0.000 0.283 61 K C 1.230 177.872 176.600 0.071 0.000 1.037 61 K CA 0.909 57.226 56.287 0.050 0.000 0.995 61 K CB 0.543 33.062 32.500 0.031 0.000 0.938 61 K HN 1.142 nan 8.250 nan 0.000 0.475 62 G N 2.710 111.552 108.800 0.070 0.000 2.176 62 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.253 62 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.253 62 G C -0.292 174.659 174.900 0.084 0.000 0.979 62 G CA 0.095 45.231 45.100 0.061 0.000 0.641 62 G HN 0.674 nan 8.290 nan 0.000 0.530 63 Y N 1.502 121.802 120.300 -0.000 0.000 2.335 63 Y HA 0.556 5.106 4.550 -0.000 0.000 0.331 63 Y C 0.197 176.097 175.900 -0.000 0.000 1.094 63 Y CA -0.077 58.023 58.100 -0.000 0.000 1.253 63 Y CB 1.010 39.470 38.460 -0.000 0.000 1.203 63 Y HN 0.840 nan 8.280 nan 0.000 0.508 64 A N 5.137 127.583 122.820 -0.625 0.000 2.459 64 A HA 0.783 5.102 4.320 -0.002 0.000 0.296 64 A C -1.026 176.149 177.584 -0.681 0.000 1.039 64 A CA -0.317 51.433 52.037 -0.478 0.000 0.698 64 A CB 0.490 19.366 19.000 -0.208 0.000 1.261 64 A HN 1.116 nan 8.150 nan 0.000 0.405 65 A N 0.000 122.505 122.820 -0.525 0.000 0.000 65 A HA 0.000 4.319 4.320 -0.002 0.000 0.000 65 A CA 0.000 51.825 52.037 -0.352 0.000 0.000 65 A CB 0.000 18.933 19.000 -0.111 0.000 0.000 65 A HN 0.000 nan 8.150 nan 0.000 0.000