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 1qkz_1_A DATA FIRST_RESID 5 DATA SEQUENCE VTTYKLVING KTLKGETTTK AVDAATAEKV FKQYANDNGV DGEWTYDDAT DATA SEQUENCE KTFTVTEK 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.128 176.094 0.056 0.000 1.182 5 V CA 0.000 62.340 62.300 0.066 0.000 1.235 5 V CB 0.000 31.853 31.823 0.050 0.000 1.184 6 T N -0.861 113.738 114.554 0.075 0.000 2.864 6 T HA 0.670 5.022 4.350 0.003 0.000 0.299 6 T C -0.587 174.050 174.700 -0.103 0.000 1.166 6 T CA -0.686 61.391 62.100 -0.038 0.000 1.007 6 T CB 2.092 70.885 68.868 -0.125 0.000 1.219 6 T HN 0.604 nan 8.240 nan 0.000 0.506 7 T N 2.369 116.807 114.554 -0.193 0.000 2.817 7 T HA 0.527 4.879 4.350 0.003 0.000 0.293 7 T C -1.218 173.299 174.700 -0.305 0.000 0.964 7 T CA -0.049 61.979 62.100 -0.120 0.000 1.085 7 T CB -0.139 68.703 68.868 -0.043 0.000 0.921 7 T HN 0.510 nan 8.240 nan 0.000 0.502 8 Y N 1.420 121.855 120.300 0.226 0.000 2.485 8 Y HA 0.565 5.114 4.550 -0.000 0.000 0.345 8 Y C 0.553 176.770 175.900 0.529 0.000 0.998 8 Y CA -1.093 57.244 58.100 0.395 0.000 1.059 8 Y CB 1.770 40.540 38.460 0.517 0.000 1.234 8 Y HN 0.397 nan 8.280 nan 0.000 0.461 9 K N 2.060 122.814 120.400 0.591 0.000 2.328 9 K HA 0.707 5.029 4.320 0.003 0.000 0.246 9 K C -1.880 174.714 176.600 -0.010 0.000 0.955 9 K CA -1.103 55.344 56.287 0.267 0.000 0.817 9 K CB 2.663 35.232 32.500 0.116 0.000 1.208 9 K HN 0.439 nan 8.250 nan 0.000 0.432 10 L N 1.564 122.536 121.223 -0.418 0.000 2.409 10 L HA 0.429 4.771 4.340 0.003 0.000 0.272 10 L C -1.580 175.132 176.870 -0.263 0.000 0.980 10 L CA -0.660 53.848 54.840 -0.553 0.000 0.826 10 L CB 2.052 43.365 42.059 -1.242 0.000 1.268 10 L HN 0.360 nan 8.230 nan 0.000 0.407 11 V N 6.262 126.080 119.914 -0.160 0.000 2.347 11 V HA 0.431 4.553 4.120 0.003 0.000 0.280 11 V C -0.215 175.795 176.094 -0.140 0.000 1.021 11 V CA -0.422 61.809 62.300 -0.115 0.000 0.847 11 V CB 1.436 33.212 31.823 -0.079 0.000 0.990 11 V HN 0.688 nan 8.190 nan 0.000 0.444 12 I N 4.408 124.916 120.570 -0.103 0.000 2.330 12 I HA 0.438 4.610 4.170 0.003 0.000 0.289 12 I C 0.026 176.095 176.117 -0.081 0.000 1.001 12 I CA 0.312 61.551 61.300 -0.103 0.000 1.193 12 I CB 1.007 38.987 38.000 -0.032 0.000 1.345 12 I HN 0.635 nan 8.210 nan 0.000 0.461 13 N N 5.441 124.076 118.700 -0.107 0.000 3.112 13 N HA 0.466 5.208 4.740 0.003 0.000 0.270 13 N C -0.160 175.303 175.510 -0.078 0.000 1.385 13 N CA -0.441 52.561 53.050 -0.080 0.000 0.986 13 N CB 0.408 38.847 38.487 -0.080 0.000 1.261 13 N HN 0.893 nan 8.380 nan 0.000 0.495 14 G N 0.857 109.620 108.800 -0.062 0.000 2.488 14 G HA2 0.153 4.116 3.960 0.003 0.000 0.318 14 G HA3 0.153 4.116 3.960 0.003 0.000 0.318 14 G C 0.599 175.477 174.900 -0.036 0.000 1.188 14 G CA -0.364 44.704 45.100 -0.053 0.000 0.944 14 G HN 0.328 nan 8.290 nan 0.000 0.495 15 K N -1.078 119.304 120.400 -0.030 0.000 2.057 15 K HA -0.061 4.261 4.320 0.003 0.000 0.207 15 K C 2.431 179.020 176.600 -0.018 0.000 1.049 15 K CA 2.219 58.493 56.287 -0.022 0.000 0.931 15 K CB 0.039 32.528 32.500 -0.017 0.000 0.714 15 K HN 0.590 nan 8.250 nan 0.000 0.440 16 T N -2.728 111.815 114.554 -0.018 0.000 2.959 16 T HA 0.205 4.557 4.350 0.003 0.000 0.254 16 T C 0.088 174.780 174.700 -0.013 0.000 1.003 16 T CA -0.469 61.623 62.100 -0.014 0.000 0.950 16 T CB 0.232 69.093 68.868 -0.012 0.000 1.090 16 T HN -0.071 nan 8.240 nan 0.000 0.503 17 L N 2.021 123.234 121.223 -0.017 0.000 2.265 17 L HA 0.672 5.014 4.340 0.003 0.000 0.289 17 L C -0.972 175.892 176.870 -0.010 0.000 1.033 17 L CA -0.404 54.429 54.840 -0.010 0.000 0.814 17 L CB 0.908 42.957 42.059 -0.016 0.000 1.203 17 L HN 0.075 nan 8.230 nan 0.000 0.423 18 K N 3.499 123.898 120.400 -0.002 0.000 2.464 18 K HA 0.936 5.258 4.320 0.003 0.000 0.253 18 K C -0.420 176.182 176.600 0.003 0.000 0.933 18 K CA -0.448 55.834 56.287 -0.008 0.000 0.801 18 K CB 2.185 34.676 32.500 -0.015 0.000 1.271 18 K HN 0.808 nan 8.250 nan 0.000 0.430 19 G N 1.292 110.089 108.800 -0.006 0.000 2.373 19 G HA2 0.087 4.049 3.960 0.003 0.000 0.250 19 G HA3 0.087 4.049 3.960 0.003 0.000 0.250 19 G C -1.706 173.181 174.900 -0.020 0.000 1.304 19 G CA -0.782 44.316 45.100 -0.003 0.000 0.948 19 G HN 0.473 nan 8.290 nan 0.000 0.474 20 E N -1.211 118.976 120.200 -0.022 0.000 2.367 20 E HA 0.719 5.071 4.350 0.003 0.000 0.273 20 E C -1.068 175.485 176.600 -0.079 0.000 0.903 20 E CA -0.633 55.732 56.400 -0.058 0.000 0.764 20 E CB 2.744 32.418 29.700 -0.043 0.000 1.252 20 E HN 0.576 nan 8.360 nan 0.000 0.446 21 T N 0.145 114.613 114.554 -0.144 0.000 2.802 21 T HA 0.613 4.965 4.350 0.003 0.000 0.311 21 T C -1.538 173.131 174.700 -0.051 0.000 1.405 21 T CA -0.377 61.630 62.100 -0.155 0.000 1.016 21 T CB 1.661 70.296 68.868 -0.387 0.000 1.352 21 T HN 0.625 nan 8.240 nan 0.000 0.498 22 T N -0.926 113.692 114.554 0.106 0.000 2.865 22 T HA 0.833 5.185 4.350 0.003 0.000 0.294 22 T C -0.774 174.126 174.700 0.335 0.000 1.119 22 T CA -0.668 61.608 62.100 0.294 0.000 1.007 22 T CB 1.877 70.845 68.868 0.168 0.000 1.225 22 T HN 0.750 nan 8.240 nan 0.000 0.515 23 T N -0.032 114.708 114.554 0.311 0.000 2.885 23 T HA 0.511 4.863 4.350 0.003 0.000 0.322 23 T C -1.920 172.855 174.700 0.124 0.000 1.387 23 T CA -0.824 61.330 62.100 0.090 0.000 1.041 23 T CB 1.426 70.179 68.868 -0.191 0.000 1.287 23 T HN 0.786 nan 8.240 nan 0.000 0.491 24 K N 2.155 122.597 120.400 0.071 0.000 2.263 24 K HA 0.792 5.114 4.320 0.003 0.000 0.272 24 K C -0.654 175.998 176.600 0.088 0.000 1.033 24 K CA -0.703 55.641 56.287 0.094 0.000 0.884 24 K CB 1.663 34.194 32.500 0.052 0.000 1.107 24 K HN 0.632 nan 8.250 nan 0.000 0.460 25 A N 2.003 124.937 122.820 0.190 0.000 2.566 25 A HA 0.381 4.703 4.320 0.003 0.000 0.292 25 A C 0.687 178.372 177.584 0.168 0.000 1.112 25 A CA -0.776 51.326 52.037 0.107 0.000 0.707 25 A CB 1.118 20.098 19.000 -0.033 0.000 1.302 25 A HN 0.381 nan 8.150 nan 0.000 0.409 26 V N 0.659 120.609 119.914 0.060 0.000 2.515 26 V HA 0.019 4.141 4.120 0.003 0.000 0.250 26 V C 0.528 176.676 176.094 0.090 0.000 1.058 26 V CA 2.473 64.811 62.300 0.063 0.000 1.064 26 V CB -1.270 30.561 31.823 0.013 0.000 0.675 26 V HN 1.027 nan 8.190 nan 0.000 0.461 27 D N -3.692 116.714 120.400 0.010 0.000 2.692 27 D HA 0.451 5.093 4.640 0.003 0.000 0.290 27 D C 0.489 176.519 176.300 -0.451 0.000 1.281 27 D CA 0.025 53.999 54.000 -0.043 0.000 0.804 27 D CB 1.048 41.830 40.800 -0.030 0.000 1.331 27 D HN -0.072 nan 8.370 nan 0.000 0.432 28 A N 0.215 122.751 122.820 -0.474 0.000 1.902 28 A HA 0.171 4.493 4.320 0.003 0.000 0.217 28 A C 2.150 179.547 177.584 -0.313 0.000 1.181 28 A CA 2.821 54.481 52.037 -0.627 0.000 0.623 28 A CB -1.343 17.404 19.000 -0.421 0.000 0.818 28 A HN 0.841 nan 8.150 nan 0.000 0.443 29 A N -1.063 121.623 122.820 -0.224 0.000 1.908 29 A HA -0.113 4.209 4.320 0.003 0.000 0.218 29 A C 2.299 179.738 177.584 -0.242 0.000 1.181 29 A CA 2.356 54.283 52.037 -0.184 0.000 0.627 29 A CB -1.271 17.649 19.000 -0.133 0.000 0.818 29 A HN 0.432 nan 8.150 nan 0.000 0.445 30 T N 0.074 114.479 114.554 -0.248 0.000 2.821 30 T HA 0.029 4.381 4.350 0.003 0.000 0.267 30 T C 2.192 176.689 174.700 -0.338 0.000 1.046 30 T CA 1.428 63.383 62.100 -0.240 0.000 1.139 30 T CB -0.368 68.395 68.868 -0.175 0.000 0.871 30 T HN 0.595 nan 8.240 nan 0.000 0.454 31 A N 1.277 123.825 122.820 -0.454 0.000 1.930 31 A HA -0.098 4.224 4.320 0.003 0.000 0.217 31 A C 2.170 179.296 177.584 -0.763 0.000 1.175 31 A CA 1.779 53.443 52.037 -0.622 0.000 0.627 31 A CB -0.554 18.092 19.000 -0.590 0.000 0.815 31 A HN 0.600 nan 8.150 nan 0.000 0.443 32 E N 0.191 119.984 120.200 -0.678 0.000 2.110 32 E HA -0.213 4.139 4.350 0.003 0.000 0.193 32 E C 1.849 178.114 176.600 -0.559 0.000 0.988 32 E CA 1.405 57.303 56.400 -0.837 0.000 0.804 32 E CB -0.080 29.182 29.700 -0.730 0.000 0.745 32 E HN 0.638 nan 8.360 nan 0.000 0.458 33 K N 0.023 120.176 120.400 -0.413 0.000 2.057 33 K HA -0.104 4.218 4.320 0.003 0.000 0.206 33 K C 2.196 178.651 176.600 -0.242 0.000 1.050 33 K CA 1.323 57.430 56.287 -0.300 0.000 0.935 33 K CB -0.054 32.310 32.500 -0.227 0.000 0.715 33 K HN 0.061 nan 8.250 nan 0.000 0.439 34 V N 1.179 120.918 119.914 -0.292 0.000 2.295 34 V HA -0.229 3.893 4.120 0.003 0.000 0.246 34 V C 2.109 178.163 176.094 -0.066 0.000 1.049 34 V CA 1.719 63.887 62.300 -0.220 0.000 1.024 34 V CB -0.575 31.042 31.823 -0.344 0.000 0.648 34 V HN 0.116 nan 8.190 nan 0.000 0.447 35 F N 0.604 120.506 119.950 -0.081 0.000 2.186 35 F HA -0.076 4.455 4.527 0.006 0.000 0.299 35 F C 2.308 178.212 175.800 0.172 0.000 1.090 35 F CA 1.155 59.204 58.000 0.082 0.000 1.307 35 F CB -0.804 38.237 39.000 0.068 0.000 1.019 35 F HN 0.090 nan 8.300 nan 0.000 0.489 36 K N -0.313 120.075 120.400 -0.019 0.000 2.148 36 K HA -0.196 4.126 4.320 0.003 0.000 0.204 36 K C 2.085 178.730 176.600 0.074 0.000 1.050 36 K CA 0.980 57.210 56.287 -0.094 0.000 0.942 36 K CB -0.154 32.066 32.500 -0.468 0.000 0.724 36 K HN 0.095 nan 8.250 nan 0.000 0.446 37 Q N -0.039 119.795 119.800 0.056 0.000 2.079 37 Q HA -0.198 4.144 4.340 0.003 0.000 0.200 37 Q C 1.798 177.877 176.000 0.131 0.000 0.974 37 Q CA 1.522 57.364 55.803 0.064 0.000 0.840 37 Q CB -0.344 28.413 28.738 0.032 0.000 0.898 37 Q HN 0.423 nan 8.270 nan 0.000 0.430 38 Y N -0.024 120.344 120.300 0.114 0.000 2.145 38 Y HA -0.152 4.401 4.550 0.004 0.000 0.286 38 Y C 2.018 178.005 175.900 0.146 0.000 1.145 38 Y CA 2.050 60.235 58.100 0.142 0.000 1.148 38 Y CB -0.711 37.877 38.460 0.214 0.000 0.981 38 Y HN 0.173 nan 8.280 nan 0.000 0.507 39 A N 0.736 123.682 122.820 0.209 0.000 1.902 39 A HA -0.228 4.094 4.320 0.003 0.000 0.217 39 A C 2.011 179.605 177.584 0.017 0.000 1.181 39 A CA 1.964 54.064 52.037 0.105 0.000 0.623 39 A CB -0.879 18.355 19.000 0.389 0.000 0.818 39 A HN 0.613 nan 8.150 nan 0.000 0.443 40 N N 0.647 119.389 118.700 0.071 0.000 2.120 40 N HA -0.125 4.617 4.740 0.003 0.000 0.188 40 N C 1.083 176.576 175.510 -0.027 0.000 1.024 40 N CA 1.562 54.631 53.050 0.031 0.000 0.852 40 N CB -0.491 38.016 38.487 0.033 0.000 1.003 40 N HN 0.431 nan 8.380 nan 0.000 0.424 41 D N 0.315 120.678 120.400 -0.061 0.000 2.218 41 D HA -0.038 4.605 4.640 0.003 0.000 0.204 41 D C 0.821 177.043 176.300 -0.129 0.000 0.976 41 D CA 0.722 54.672 54.000 -0.083 0.000 0.853 41 D CB -0.250 40.506 40.800 -0.072 0.000 0.939 41 D HN 0.287 nan 8.370 nan 0.000 0.481 42 N N -0.292 118.281 118.700 -0.211 0.000 2.314 42 N HA 0.073 4.815 4.740 0.003 0.000 0.200 42 N C 1.016 176.461 175.510 -0.108 0.000 1.135 42 N CA 0.557 53.487 53.050 -0.200 0.000 0.835 42 N CB 1.193 39.478 38.487 -0.336 0.000 0.989 42 N HN 0.158 nan 8.380 nan 0.000 0.478 43 G N 0.632 109.390 108.800 -0.069 0.000 2.155 43 G HA2 -0.275 3.687 3.960 0.003 0.000 0.257 43 G HA3 -0.275 3.687 3.960 0.003 0.000 0.257 43 G C 0.223 175.111 174.900 -0.019 0.000 0.983 43 G CA 0.190 45.270 45.100 -0.034 0.000 0.676 43 G HN 0.188 nan 8.290 nan 0.000 0.528 44 V N 0.559 120.462 119.914 -0.018 0.000 2.811 44 V HA 0.507 4.629 4.120 0.003 0.000 0.302 44 V C 0.296 176.417 176.094 0.044 0.000 1.063 44 V CA 0.626 62.926 62.300 -0.000 0.000 1.088 44 V CB 1.766 33.582 31.823 -0.011 0.000 0.982 44 V HN 0.389 nan 8.190 nan 0.000 0.485 45 D N 2.378 122.798 120.400 0.033 0.000 2.336 45 D HA 0.594 5.236 4.640 0.003 0.000 0.248 45 D C -0.115 176.209 176.300 0.041 0.000 1.326 45 D CA 0.200 54.239 54.000 0.065 0.000 0.973 45 D CB 0.976 41.804 40.800 0.048 0.000 1.255 45 D HN 0.747 nan 8.370 nan 0.000 0.558 46 G N 1.458 110.288 108.800 0.051 0.000 2.749 46 G HA2 0.421 4.383 3.960 0.003 0.000 0.300 46 G HA3 0.421 4.383 3.960 0.003 0.000 0.300 46 G C -1.282 173.629 174.900 0.018 0.000 1.352 46 G CA -0.757 44.331 45.100 -0.021 0.000 0.789 46 G HN 0.271 nan 8.290 nan 0.000 0.509 47 E N -0.354 119.827 120.200 -0.032 0.000 2.227 47 E HA 0.303 4.655 4.350 0.003 0.000 0.282 47 E C -1.213 175.378 176.600 -0.015 0.000 1.015 47 E CA -0.707 55.733 56.400 0.066 0.000 0.823 47 E CB 0.910 30.642 29.700 0.054 0.000 1.081 47 E HN 0.350 nan 8.360 nan 0.000 0.396 48 W N 3.336 124.690 121.300 0.089 0.000 2.361 48 W HA 0.262 4.923 4.660 0.002 0.000 0.309 48 W C 0.066 176.684 176.519 0.164 0.000 1.122 48 W CA -0.275 57.155 57.345 0.142 0.000 1.208 48 W CB 1.689 31.238 29.460 0.148 0.000 1.246 48 W HN 0.406 nan 8.180 nan 0.000 0.490 49 T N -0.080 114.682 114.554 0.348 0.000 2.916 49 T HA 0.657 5.009 4.350 0.003 0.000 0.292 49 T C -1.803 173.099 174.700 0.336 0.000 1.064 49 T CA -0.841 61.422 62.100 0.271 0.000 1.011 49 T CB 2.258 71.204 68.868 0.130 0.000 1.152 49 T HN 0.294 nan 8.240 nan 0.000 0.510 50 Y N 0.562 120.889 120.300 0.046 0.000 2.433 50 Y HA 0.535 5.086 4.550 0.002 0.000 0.337 50 Y C -1.738 174.090 175.900 -0.119 0.000 1.026 50 Y CA -1.144 56.867 58.100 -0.150 0.000 1.037 50 Y CB 2.068 40.311 38.460 -0.362 0.000 1.245 50 Y HN 0.885 nan 8.280 nan 0.000 0.443 51 D N 4.732 124.704 120.400 -0.714 0.000 2.443 51 D HA 0.195 4.837 4.640 0.003 0.000 0.221 51 D C 0.419 176.193 176.300 -0.877 0.000 1.097 51 D CA -0.034 53.628 54.000 -0.563 0.000 0.865 51 D CB 0.806 41.412 40.800 -0.323 0.000 1.034 51 D HN 0.663 nan 8.370 nan 0.000 0.511 52 D N 3.012 123.059 120.400 -0.589 0.000 2.106 52 D HA -0.239 4.403 4.640 0.003 0.000 0.191 52 D C 1.740 177.917 176.300 -0.205 0.000 0.997 52 D CA 1.442 55.249 54.000 -0.323 0.000 0.834 52 D CB 0.082 40.853 40.800 -0.050 0.000 0.956 52 D HN 0.569 nan 8.370 nan 0.000 0.448 53 A N 0.737 123.461 122.820 -0.161 0.000 1.908 53 A HA -0.156 4.166 4.320 0.003 0.000 0.218 53 A C 2.241 179.761 177.584 -0.107 0.000 1.181 53 A CA 2.520 54.497 52.037 -0.101 0.000 0.627 53 A CB -0.673 18.279 19.000 -0.081 0.000 0.818 53 A HN 0.390 nan 8.150 nan 0.000 0.445 54 T N -3.892 110.571 114.554 -0.152 0.000 3.105 54 T HA 0.310 4.662 4.350 0.003 0.000 0.253 54 T C 0.352 174.982 174.700 -0.117 0.000 1.047 54 T CA 0.353 62.383 62.100 -0.118 0.000 0.944 54 T CB -0.361 68.443 68.868 -0.107 0.000 1.016 54 T HN 0.438 nan 8.240 nan 0.000 0.544 55 K N 1.286 121.587 120.400 -0.165 0.000 3.177 55 K HA -0.135 4.187 4.320 0.003 0.000 0.266 55 K C -0.619 176.051 176.600 0.117 0.000 0.937 55 K CA 0.739 57.024 56.287 -0.002 0.000 0.702 55 K CB -2.297 30.233 32.500 0.051 0.000 1.365 55 K HN 0.472 nan 8.250 nan 0.000 0.466 56 T N 0.593 115.043 114.554 -0.174 0.000 2.812 56 T HA 0.560 4.912 4.350 0.003 0.000 0.282 56 T C -0.298 174.383 174.700 -0.032 0.000 0.990 56 T CA -0.651 61.451 62.100 0.004 0.000 0.960 56 T CB 0.527 69.361 68.868 -0.056 0.000 0.948 56 T HN 0.089 nan 8.240 nan 0.000 0.438 57 F N 1.634 121.748 119.950 0.275 0.000 2.379 57 F HA 0.562 5.090 4.527 0.002 0.000 0.332 57 F C 1.159 176.990 175.800 0.052 0.000 1.096 57 F CA -0.502 57.695 58.000 0.328 0.000 1.105 57 F CB 1.467 40.766 39.000 0.497 0.000 1.189 57 F HN 0.333 nan 8.300 nan 0.000 0.515 58 T N 2.193 116.871 114.554 0.208 0.000 2.848 58 T HA 0.462 4.814 4.350 0.003 0.000 0.285 58 T C -1.364 173.185 174.700 -0.253 0.000 0.995 58 T CA -0.602 61.472 62.100 -0.043 0.000 0.970 58 T CB 1.750 70.593 68.868 -0.043 0.000 0.976 58 T HN 0.435 nan 8.240 nan 0.000 0.441 59 V N 4.760 124.366 119.914 -0.512 0.000 2.378 59 V HA 0.770 4.892 4.120 0.003 0.000 0.288 59 V C -0.309 175.523 176.094 -0.436 0.000 1.016 59 V CA -0.295 61.486 62.300 -0.865 0.000 0.840 59 V CB 1.237 32.083 31.823 -1.629 0.000 0.994 59 V HN 1.064 nan 8.190 nan 0.000 0.431 60 T N 2.889 117.258 114.554 -0.308 0.000 2.792 60 T HA 0.615 4.967 4.350 0.003 0.000 0.280 60 T C -0.451 174.176 174.700 -0.121 0.000 0.990 60 T CA -0.659 61.341 62.100 -0.167 0.000 0.960 60 T CB 1.419 70.224 68.868 -0.104 0.000 0.939 60 T HN 0.725 nan 8.240 nan 0.000 0.439 61 E N 2.322 122.466 120.200 -0.092 0.000 2.301 61 E HA 0.366 4.718 4.350 0.003 0.000 0.275 61 E C -0.026 176.553 176.600 -0.035 0.000 1.030 61 E CA -0.901 55.467 56.400 -0.054 0.000 0.852 61 E CB 1.389 31.062 29.700 -0.044 0.000 1.060 61 E HN 0.512 nan 8.360 nan 0.000 0.401 62 K N 0.000 120.389 120.400 -0.019 0.000 2.780 62 K HA 0.000 4.322 4.320 0.003 0.000 0.191 62 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 62 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 62 K HN 0.000 nan 8.250 nan 0.000 0.543