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_D 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 -0.004 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 -0.004 0.000 1.302 2 K N 1.764 122.163 120.400 -0.003 0.000 2.202 2 K HA 0.722 5.043 4.320 0.000 0.000 0.264 2 K C -0.975 175.622 176.600 -0.004 0.000 1.010 2 K CA -0.193 56.092 56.287 -0.003 0.000 0.940 2 K CB 1.080 33.579 32.500 -0.002 0.000 0.983 2 K HN 0.461 nan 8.250 nan 0.000 0.475 3 I N 1.139 121.706 120.570 -0.005 0.000 2.465 3 I HA 0.015 4.186 4.170 0.000 0.000 0.291 3 I C 1.288 177.402 176.117 -0.006 0.000 1.014 3 I CA -0.321 60.975 61.300 -0.007 0.000 1.093 3 I CB 2.101 40.095 38.000 -0.010 0.000 1.267 3 I HN 0.745 nan 8.210 nan 0.000 0.431 4 S N 3.599 119.295 115.700 -0.006 0.000 2.383 4 S HA -0.049 4.421 4.470 0.000 0.000 0.227 4 S C 1.322 175.919 174.600 -0.006 0.000 1.026 4 S CA 0.462 58.659 58.200 -0.005 0.000 0.981 4 S CB -0.573 62.625 63.200 -0.004 0.000 0.818 4 S HN 0.828 nan 8.310 nan 0.000 0.472 5 G N 2.060 110.856 108.800 -0.008 0.000 2.138 5 G HA2 0.116 4.076 3.960 0.000 0.000 0.263 5 G HA3 0.116 4.076 3.960 0.000 0.000 0.263 5 G C 0.772 175.666 174.900 -0.010 0.000 1.103 5 G CA -0.481 44.613 45.100 -0.010 0.000 1.014 5 G HN 0.261 nan 8.290 nan 0.000 0.418 6 R N 2.052 122.548 120.500 -0.007 0.000 2.148 6 R HA -0.019 4.321 4.340 0.000 0.000 0.223 6 R C 0.402 176.699 176.300 -0.005 0.000 1.088 6 R CA 0.436 56.533 56.100 -0.004 0.000 0.985 6 R CB -0.085 30.215 30.300 0.000 0.000 0.880 6 R HN 0.516 nan 8.270 nan 0.000 0.451 7 N N 2.238 120.931 118.700 -0.011 0.000 2.420 7 N HA 0.107 4.847 4.740 0.000 0.000 0.249 7 N C -0.762 174.725 175.510 -0.039 0.000 1.033 7 N CA -0.028 53.013 53.050 -0.015 0.000 0.944 7 N CB 1.397 39.876 38.487 -0.014 0.000 1.113 7 N HN -0.196 nan 8.380 nan 0.000 0.502 8 K N 2.071 122.448 120.400 -0.038 0.000 2.307 8 K HA 0.494 4.814 4.320 0.000 0.000 0.263 8 K C -0.511 176.020 176.600 -0.115 0.000 0.973 8 K CA -0.223 56.025 56.287 -0.065 0.000 0.846 8 K CB 1.582 34.061 32.500 -0.035 0.000 1.100 8 K HN 0.341 nan 8.250 nan 0.000 0.438 9 L N 2.952 124.024 121.223 -0.251 0.000 2.318 9 L HA 0.392 4.733 4.340 0.000 0.000 0.277 9 L C -0.285 176.318 176.870 -0.445 0.000 1.008 9 L CA -0.653 53.822 54.840 -0.607 0.000 0.846 9 L CB 1.452 42.900 42.059 -1.019 0.000 1.220 9 L HN 0.491 nan 8.230 nan 0.000 0.423 10 E N 3.225 123.334 120.200 -0.152 0.000 2.104 10 E HA 0.452 4.802 4.350 0.000 0.000 0.278 10 E C -0.163 176.480 176.600 0.071 0.000 1.127 10 E CA -0.167 56.229 56.400 -0.006 0.000 0.897 10 E CB 1.118 30.863 29.700 0.075 0.000 1.043 10 E HN 0.688 nan 8.360 nan 0.000 0.410 11 A N 3.084 125.901 122.820 -0.004 0.000 2.437 11 A HA 0.744 5.064 4.320 0.000 0.000 0.288 11 A C -0.399 177.209 177.584 0.039 0.000 1.201 11 A CA -0.650 51.421 52.037 0.057 0.000 0.795 11 A CB 1.887 20.871 19.000 -0.027 0.000 1.359 11 A HN 0.401 nan 8.150 nan 0.000 0.435 12 T N 0.514 115.097 114.554 0.049 0.000 2.848 12 T HA 0.496 4.846 4.350 0.000 0.000 0.285 12 T C -0.560 174.153 174.700 0.022 0.000 0.995 12 T CA -0.331 61.788 62.100 0.031 0.000 0.970 12 T CB 1.352 70.241 68.868 0.035 0.000 0.976 12 T HN 0.514 nan 8.240 nan 0.000 0.441 13 V N 4.380 124.301 119.914 0.012 0.000 2.572 13 V HA 0.145 4.265 4.120 0.000 0.000 0.291 13 V C 1.200 177.300 176.094 0.011 0.000 1.039 13 V CA 0.291 62.596 62.300 0.008 0.000 1.055 13 V CB 0.788 32.613 31.823 0.003 0.000 0.969 13 V HN 0.841 nan 8.190 nan 0.000 0.482 14 K N 2.847 123.255 120.400 0.012 0.000 2.262 14 K HA 0.249 4.569 4.320 0.000 0.000 0.200 14 K C 0.537 177.142 176.600 0.008 0.000 1.058 14 K CA 0.315 56.609 56.287 0.012 0.000 0.974 14 K CB 0.828 33.337 32.500 0.014 0.000 0.910 14 K HN 0.785 nan 8.250 nan 0.000 0.484 15 E N 0.498 120.702 120.200 0.007 0.000 2.372 15 E HA 0.371 4.721 4.350 0.000 0.000 0.279 15 E C -1.691 174.911 176.600 0.003 0.000 0.946 15 E CA -0.504 55.899 56.400 0.005 0.000 0.769 15 E CB 1.832 31.535 29.700 0.005 0.000 1.230 15 E HN -0.027 nan 8.360 nan 0.000 0.442 16 I N 2.938 123.509 120.570 0.002 0.000 2.499 16 I HA 0.357 4.527 4.170 0.000 0.000 0.288 16 I C -1.034 175.083 176.117 0.001 0.000 1.048 16 I CA -1.034 60.267 61.300 0.001 0.000 1.062 16 I CB 2.101 40.101 38.000 -0.000 0.000 1.238 16 I HN 0.239 nan 8.210 nan 0.000 0.426 17 V N 6.255 126.169 119.914 0.000 0.000 2.378 17 V HA 0.366 4.486 4.120 0.000 0.000 0.288 17 V C -0.193 175.901 176.094 -0.000 0.000 1.016 17 V CA -0.811 61.490 62.300 0.000 0.000 0.840 17 V CB 1.652 33.475 31.823 0.001 0.000 0.994 17 V HN 0.618 nan 8.190 nan 0.000 0.431 18 K N 3.438 123.838 120.400 -0.001 0.000 2.213 18 K HA 0.679 4.999 4.320 0.000 0.000 0.270 18 K C 0.492 177.091 176.600 -0.001 0.000 1.002 18 K CA -0.293 55.993 56.287 -0.001 0.000 0.868 18 K CB 2.216 34.715 32.500 -0.001 0.000 1.093 18 K HN 0.811 nan 8.250 nan 0.000 0.454 19 G N 0.548 109.347 108.800 -0.001 0.000 2.828 19 G HA2 0.100 4.060 3.960 0.000 0.000 0.244 19 G HA3 0.100 4.060 3.960 0.000 0.000 0.244 19 G C 0.574 175.473 174.900 -0.001 0.000 1.365 19 G CA -0.383 44.717 45.100 -0.001 0.000 1.041 19 G HN 0.479 nan 8.290 nan 0.000 0.560 20 T N -0.750 113.804 114.554 -0.001 0.000 2.942 20 T HA 0.014 4.364 4.350 0.000 0.000 0.265 20 T C 1.892 176.591 174.700 -0.001 0.000 1.062 20 T CA 1.257 63.357 62.100 -0.001 0.000 1.139 20 T CB 0.076 68.943 68.868 -0.001 0.000 0.883 20 T HN 0.106 nan 8.240 nan 0.000 0.468 21 V N -0.597 119.316 119.914 -0.002 0.000 3.159 21 V HA 0.325 4.445 4.120 0.000 0.000 0.234 21 V C 0.325 176.418 176.094 -0.002 0.000 1.313 21 V CA 0.316 62.615 62.300 -0.002 0.000 1.271 21 V CB 0.423 32.245 31.823 -0.002 0.000 1.053 21 V HN 0.287 nan 8.190 nan 0.000 0.476 22 M N 0.265 119.864 119.600 -0.002 0.000 2.598 22 M HA 0.748 5.228 4.480 0.000 0.000 0.317 22 M C -0.365 175.934 176.300 -0.003 0.000 1.201 22 M CA -0.432 54.867 55.300 -0.003 0.000 0.971 22 M CB 1.295 33.894 32.600 -0.003 0.000 1.657 22 M HN 0.196 nan 8.290 nan 0.000 0.470 23 A N 1.579 124.397 122.820 -0.003 0.000 2.414 23 A HA 0.634 4.954 4.320 0.000 0.000 0.306 23 A C -0.854 176.728 177.584 -0.003 0.000 1.054 23 A CA -0.802 51.233 52.037 -0.003 0.000 0.724 23 A CB 1.490 20.488 19.000 -0.003 0.000 1.267 23 A HN 0.785 nan 8.150 nan 0.000 0.418 24 K N 2.713 123.112 120.400 -0.002 0.000 2.234 24 K HA 0.510 4.830 4.320 0.000 0.000 0.277 24 K C -1.080 175.519 176.600 -0.002 0.000 1.038 24 K CA -0.485 55.801 56.287 -0.002 0.000 0.888 24 K CB 0.457 32.957 32.500 -0.000 0.000 1.091 24 K HN 0.532 nan 8.250 nan 0.000 0.467 25 I N 5.775 126.343 120.570 -0.003 0.000 2.359 25 I HA 0.189 4.360 4.170 0.000 0.000 0.284 25 I C -0.308 175.808 176.117 -0.002 0.000 1.018 25 I CA -0.879 60.419 61.300 -0.004 0.000 1.173 25 I CB 1.065 39.060 38.000 -0.008 0.000 1.326 25 I HN 0.300 nan 8.210 nan 0.000 0.462 26 V N 7.672 127.587 119.914 0.002 0.000 2.407 26 V HA 0.506 4.626 4.120 0.000 0.000 0.278 26 V C 0.362 176.462 176.094 0.010 0.000 1.037 26 V CA -0.354 61.950 62.300 0.007 0.000 0.900 26 V CB 1.461 33.289 31.823 0.009 0.000 0.983 26 V HN 0.655 nan 8.190 nan 0.000 0.459 27 M N 3.274 122.884 119.600 0.016 0.000 2.658 27 M HA 0.498 4.979 4.480 0.000 0.000 0.295 27 M C -1.112 175.217 176.300 0.048 0.000 1.248 27 M CA -0.612 54.702 55.300 0.024 0.000 0.843 27 M CB 2.455 35.062 32.600 0.010 0.000 1.749 27 M HN 0.658 nan 8.290 nan 0.000 0.464 28 D N 0.313 120.750 120.400 0.062 0.000 2.217 28 D HA 0.350 4.990 4.640 0.000 0.000 0.243 28 D C -1.945 174.454 176.300 0.166 0.000 1.054 28 D CA -0.134 53.918 54.000 0.086 0.000 0.838 28 D CB 1.041 41.876 40.800 0.057 0.000 1.162 28 D HN 0.442 nan 8.370 nan 0.000 0.472 29 Y N 4.079 124.379 120.300 -0.000 0.000 2.488 29 Y HA 0.263 4.813 4.550 -0.000 0.000 0.330 29 Y C -0.368 175.532 175.900 -0.000 0.000 1.013 29 Y CA -1.286 56.813 58.100 -0.000 0.000 1.304 29 Y CB 0.390 38.850 38.460 -0.000 0.000 1.098 29 Y HN 0.585 nan 8.280 nan 0.000 0.498 30 K N 4.268 124.590 120.400 -0.129 0.000 3.071 30 K HA -0.259 4.062 4.320 0.000 0.000 0.262 30 K C 0.979 177.503 176.600 -0.126 0.000 0.977 30 K CA 1.139 57.310 56.287 -0.193 0.000 0.721 30 K CB -1.485 30.789 32.500 -0.375 0.000 1.293 30 K HN 1.267 nan 8.250 nan 0.000 0.475 31 G N -1.379 107.391 108.800 -0.051 0.000 2.194 31 G HA2 -0.275 3.685 3.960 0.000 0.000 0.236 31 G HA3 -0.275 3.685 3.960 0.000 0.000 0.236 31 G C 0.154 175.047 174.900 -0.011 0.000 0.987 31 G CA 0.378 45.461 45.100 -0.028 0.000 0.635 31 G HN 0.325 nan 8.290 nan 0.000 0.520 32 T N 0.851 115.404 114.554 -0.002 0.000 2.829 32 T HA 0.528 4.878 4.350 0.000 0.000 0.282 32 T C -0.113 174.628 174.700 0.068 0.000 0.990 32 T CA -0.255 61.863 62.100 0.029 0.000 1.028 32 T CB 2.236 71.123 68.868 0.031 0.000 0.951 32 T HN 0.383 nan 8.240 nan 0.000 0.460 33 E N 3.179 123.409 120.200 0.050 0.000 2.289 33 E HA 0.375 4.726 4.350 0.000 0.000 0.278 33 E C -0.885 175.749 176.600 0.056 0.000 1.032 33 E CA -0.412 56.018 56.400 0.050 0.000 0.854 33 E CB 0.466 30.184 29.700 0.031 0.000 1.046 33 E HN 0.465 nan 8.360 nan 0.000 0.409 34 L N 3.721 124.976 121.223 0.054 0.000 2.334 34 L HA 0.590 4.930 4.340 0.000 0.000 0.273 34 L C -0.870 176.010 176.870 0.017 0.000 1.013 34 L CA -1.231 53.630 54.840 0.036 0.000 0.816 34 L CB 1.968 44.040 42.059 0.023 0.000 1.278 34 L HN 0.335 nan 8.230 nan 0.000 0.431 35 V N 1.430 121.349 119.914 0.008 0.000 2.482 35 V HA 0.687 4.807 4.120 0.000 0.000 0.295 35 V C -0.248 175.844 176.094 -0.004 0.000 1.026 35 V CA -0.481 61.821 62.300 0.003 0.000 0.856 35 V CB 1.635 33.461 31.823 0.005 0.000 1.001 35 V HN 0.864 nan 8.190 nan 0.000 0.424 36 A N 3.729 126.544 122.820 -0.008 0.000 2.350 36 A HA 0.970 5.290 4.320 0.000 0.000 0.324 36 A C -0.079 177.500 177.584 -0.008 0.000 1.118 36 A CA -0.378 51.652 52.037 -0.012 0.000 0.783 36 A CB 1.659 20.648 19.000 -0.019 0.000 1.236 36 A HN 1.407 nan 8.150 nan 0.000 0.457 37 A N 2.610 125.425 122.820 -0.008 0.000 2.285 37 A HA 0.676 4.996 4.320 0.000 0.000 0.310 37 A C -0.152 177.428 177.584 -0.007 0.000 1.266 37 A CA -0.417 51.616 52.037 -0.006 0.000 0.832 37 A CB -0.262 18.736 19.000 -0.004 0.000 1.163 37 A HN 1.431 nan 8.150 nan 0.000 0.499 38 I N -0.395 120.170 120.570 -0.007 0.000 3.239 38 I HA 0.799 4.969 4.170 0.000 0.000 0.314 38 I C 0.260 176.373 176.117 -0.006 0.000 1.126 38 I CA -0.885 60.410 61.300 -0.008 0.000 0.973 38 I CB 2.077 40.071 38.000 -0.010 0.000 1.252 38 I HN 0.471 nan 8.210 nan 0.000 0.463 39 T N -0.288 114.262 114.554 -0.006 0.000 2.899 39 T HA 0.315 4.665 4.350 0.000 0.000 0.295 39 T C 1.339 176.036 174.700 -0.005 0.000 1.033 39 T CA -0.277 61.820 62.100 -0.005 0.000 1.084 39 T CB 1.061 69.927 68.868 -0.005 0.000 0.979 39 T HN 0.722 nan 8.240 nan 0.000 0.532 40 I N -1.164 119.404 120.570 -0.004 0.000 2.361 40 I HA -0.063 4.107 4.170 0.000 0.000 0.251 40 I C 1.429 177.543 176.117 -0.003 0.000 1.133 40 I CA 1.351 62.649 61.300 -0.003 0.000 1.413 40 I CB -0.797 37.201 38.000 -0.003 0.000 1.073 40 I HN 0.507 nan 8.210 nan 0.000 0.424 41 D N 1.784 122.182 120.400 -0.004 0.000 2.133 41 D HA -0.167 4.473 4.640 0.000 0.000 0.195 41 D C 2.330 178.628 176.300 -0.004 0.000 0.997 41 D CA 1.839 55.837 54.000 -0.004 0.000 0.840 41 D CB -0.179 40.619 40.800 -0.004 0.000 0.947 41 D HN 0.351 nan 8.370 nan 0.000 0.452 42 S N -0.398 115.299 115.700 -0.005 0.000 2.383 42 S HA -0.088 4.382 4.470 0.000 0.000 0.227 42 S C 2.229 176.825 174.600 -0.006 0.000 1.026 42 S CA 0.344 58.540 58.200 -0.006 0.000 0.981 42 S CB -0.186 63.010 63.200 -0.008 0.000 0.818 42 S HN 0.089 nan 8.310 nan 0.000 0.472 43 V N 2.075 121.986 119.914 -0.005 0.000 2.332 43 V HA -0.238 3.882 4.120 0.000 0.000 0.248 43 V C 2.623 178.714 176.094 -0.004 0.000 1.055 43 V CA 1.817 64.115 62.300 -0.005 0.000 1.038 43 V CB -1.166 30.654 31.823 -0.004 0.000 0.651 43 V HN 0.545 nan 8.190 nan 0.000 0.450 44 A N -0.080 122.738 122.820 -0.004 0.000 1.873 44 A HA -0.260 4.060 4.320 0.000 0.000 0.215 44 A C 2.086 179.668 177.584 -0.003 0.000 1.186 44 A CA 1.986 54.021 52.037 -0.003 0.000 0.616 44 A CB -0.683 18.315 19.000 -0.003 0.000 0.823 44 A HN 0.565 nan 8.150 nan 0.000 0.442 45 D N -0.357 120.041 120.400 -0.004 0.000 2.097 45 D HA -0.115 4.525 4.640 0.000 0.000 0.195 45 D C 1.528 177.825 176.300 -0.004 0.000 0.989 45 D CA 1.171 55.169 54.000 -0.004 0.000 0.827 45 D CB -0.176 40.621 40.800 -0.004 0.000 0.966 45 D HN 0.226 nan 8.370 nan 0.000 0.456 46 L N 0.261 121.481 121.223 -0.005 0.000 2.478 46 L HA 0.073 4.413 4.340 0.000 0.000 0.223 46 L C 0.444 177.311 176.870 -0.005 0.000 1.140 46 L CA 0.603 55.440 54.840 -0.006 0.000 0.842 46 L CB -0.626 41.428 42.059 -0.007 0.000 0.953 46 L HN 0.086 nan 8.230 nan 0.000 0.452 47 D N 0.010 120.408 120.400 -0.004 0.000 2.697 47 D HA -0.232 4.408 4.640 0.000 0.000 0.238 47 D C -0.175 176.124 176.300 -0.003 0.000 1.152 47 D CA 0.369 54.367 54.000 -0.003 0.000 0.666 47 D CB -0.937 39.862 40.800 -0.002 0.000 1.037 47 D HN 0.147 nan 8.370 nan 0.000 0.423 48 L N -0.204 121.017 121.223 -0.003 0.000 2.416 48 L HA 0.414 4.754 4.340 0.000 0.000 0.272 48 L C 1.021 177.890 176.870 -0.002 0.000 1.161 48 L CA -0.359 54.479 54.840 -0.003 0.000 0.845 48 L CB 0.940 42.996 42.059 -0.005 0.000 1.119 48 L HN 0.157 nan 8.230 nan 0.000 0.464 49 V N 1.194 121.108 119.914 -0.001 0.000 3.007 49 V HA 0.612 4.732 4.120 0.000 0.000 0.311 49 V C -2.702 173.393 176.094 0.002 0.000 1.120 49 V CA -2.677 59.623 62.300 0.000 0.000 0.980 49 V CB 1.818 33.642 31.823 0.001 0.000 1.033 49 V HN 0.466 nan 8.190 nan 0.000 0.429 50 P HA 0.366 nan 4.420 nan 0.000 0.264 50 P C 0.988 178.290 177.300 0.005 0.000 1.183 50 P CA 1.967 65.069 63.100 0.004 0.000 0.763 50 P CB 0.757 32.459 31.700 0.004 0.000 0.807 51 G N 1.911 110.715 108.800 0.007 0.000 2.254 51 G HA2 -0.185 3.775 3.960 0.000 0.000 0.225 51 G HA3 -0.185 3.775 3.960 0.000 0.000 0.225 51 G C 0.006 174.910 174.900 0.007 0.000 1.003 51 G CA -0.329 44.775 45.100 0.008 0.000 0.622 51 G HN 0.506 nan 8.290 nan 0.000 0.507 52 D N 1.762 122.165 120.400 0.005 0.000 2.443 52 D HA 0.395 5.035 4.640 0.000 0.000 0.239 52 D C 0.622 176.925 176.300 0.005 0.000 1.136 52 D CA 0.343 54.345 54.000 0.004 0.000 0.879 52 D CB 0.661 41.461 40.800 0.001 0.000 1.195 52 D HN 0.098 nan 8.370 nan 0.000 0.443 53 K N 1.396 121.799 120.400 0.006 0.000 2.258 53 K HA 0.362 4.682 4.320 0.000 0.000 0.284 53 K C -0.054 176.546 176.600 -0.001 0.000 1.051 53 K CA -0.548 55.743 56.287 0.007 0.000 0.923 53 K CB 1.082 33.588 32.500 0.010 0.000 1.046 53 K HN 0.311 nan 8.250 nan 0.000 0.474 54 V N -0.862 119.047 119.914 -0.007 0.000 3.160 54 V HA 0.624 4.744 4.120 0.000 0.000 0.310 54 V C -0.371 175.701 176.094 -0.037 0.000 1.181 54 V CA -0.860 61.428 62.300 -0.020 0.000 1.047 54 V CB 2.182 33.991 31.823 -0.023 0.000 1.068 54 V HN 0.581 nan 8.190 nan 0.000 0.441 55 T N 2.291 116.817 114.554 -0.047 0.000 2.772 55 T HA 0.772 5.122 4.350 0.000 0.000 0.288 55 T C 0.063 174.709 174.700 -0.090 0.000 0.994 55 T CA 0.247 62.304 62.100 -0.073 0.000 0.951 55 T CB 1.058 69.894 68.868 -0.053 0.000 0.933 55 T HN 1.354 nan 8.240 nan 0.000 0.447 56 A N 3.466 126.201 122.820 -0.141 0.000 2.363 56 A HA 0.717 5.037 4.320 0.000 0.000 0.270 56 A C -0.479 177.034 177.584 -0.118 0.000 1.121 56 A CA -0.471 51.488 52.037 -0.131 0.000 0.800 56 A CB 0.209 19.108 19.000 -0.169 0.000 1.052 56 A HN 0.716 nan 8.150 nan 0.000 0.493 57 L N 3.225 124.401 121.223 -0.078 0.000 2.385 57 L HA 0.728 5.068 4.340 0.000 0.000 0.273 57 L C -1.131 175.712 176.870 -0.046 0.000 0.990 57 L CA -0.254 54.550 54.840 -0.059 0.000 0.821 57 L CB 2.225 44.258 42.059 -0.043 0.000 1.279 57 L HN 0.424 nan 8.230 nan 0.000 0.412 58 V N 4.496 124.387 119.914 -0.039 0.000 2.623 58 V HA 0.418 4.539 4.120 0.000 0.000 0.304 58 V C -0.209 175.875 176.094 -0.018 0.000 1.054 58 V CA -0.969 61.315 62.300 -0.027 0.000 0.882 58 V CB 1.686 33.494 31.823 -0.025 0.000 1.002 58 V HN 0.749 nan 8.190 nan 0.000 0.424 59 K N 2.628 123.020 120.400 -0.013 0.000 2.382 59 K HA 0.406 4.726 4.320 0.000 0.000 0.275 59 K C 1.374 177.971 176.600 -0.006 0.000 1.009 59 K CA 0.486 56.767 56.287 -0.009 0.000 0.970 59 K CB 1.324 33.819 32.500 -0.008 0.000 0.934 59 K HN 0.851 nan 8.250 nan 0.000 0.479 60 A N 2.746 125.564 122.820 -0.004 0.000 1.948 60 A HA -0.180 4.140 4.320 0.000 0.000 0.220 60 A C 1.827 179.411 177.584 -0.000 0.000 1.177 60 A CA 2.278 54.314 52.037 -0.001 0.000 0.636 60 A CB -1.017 17.984 19.000 0.000 0.000 0.815 60 A HN 0.949 nan 8.150 nan 0.000 0.449 61 T N -2.899 111.654 114.554 -0.001 0.000 3.072 61 T HA 0.016 4.366 4.350 0.000 0.000 0.266 61 T C 0.950 175.650 174.700 -0.001 0.000 1.127 61 T CA 1.403 63.503 62.100 -0.001 0.000 1.107 61 T CB -0.066 68.802 68.868 -0.001 0.000 0.910 61 T HN 0.359 nan 8.240 nan 0.000 0.513 62 E N 0.222 120.421 120.200 -0.002 0.000 2.476 62 E HA 0.400 4.751 4.350 0.000 0.000 0.196 62 E C 0.005 176.605 176.600 -0.001 0.000 1.029 62 E CA -0.086 56.312 56.400 -0.002 0.000 0.896 62 E CB 0.245 29.942 29.700 -0.004 0.000 1.012 62 E HN 0.598 nan 8.360 nan 0.000 0.475 63 M N 1.071 120.672 119.600 0.001 0.000 2.101 63 M HA 0.257 4.737 4.480 0.000 0.000 0.340 63 M C -0.571 175.732 176.300 0.005 0.000 1.057 63 M CA -0.257 55.045 55.300 0.004 0.000 0.984 63 M CB 0.938 33.541 32.600 0.006 0.000 1.560 63 M HN -0.164 nan 8.290 nan 0.000 0.435 64 E N 2.459 122.663 120.200 0.006 0.000 2.280 64 E HA 0.562 4.912 4.350 0.000 0.000 0.261 64 E C -1.265 175.340 176.600 0.008 0.000 1.088 64 E CA -0.835 55.568 56.400 0.006 0.000 0.915 64 E CB 2.142 31.845 29.700 0.005 0.000 1.141 64 E HN 0.474 nan 8.360 nan 0.000 0.433 65 V N 2.415 122.334 119.914 0.007 0.000 2.588 65 V HA 0.360 4.480 4.120 0.000 0.000 0.304 65 V C -0.591 175.507 176.094 0.007 0.000 1.042 65 V CA -0.707 61.598 62.300 0.008 0.000 0.877 65 V CB 1.278 33.105 31.823 0.007 0.000 0.996 65 V HN 0.426 nan 8.190 nan 0.000 0.425 66 L N 4.347 125.574 121.223 0.007 0.000 2.346 66 L HA 0.755 5.095 4.340 0.000 0.000 0.274 66 L C -0.286 176.587 176.870 0.005 0.000 1.007 66 L CA -0.562 54.282 54.840 0.006 0.000 0.818 66 L CB 1.915 43.978 42.059 0.006 0.000 1.284 66 L HN 0.646 nan 8.230 nan 0.000 0.424 67 K N 0.000 120.403 120.400 0.004 0.000 2.780 67 K HA 0.000 4.320 4.320 0.000 0.000 0.191 67 K CA 0.000 56.289 56.287 0.004 0.000 0.838 67 K CB 0.000 32.502 32.500 0.003 0.000 1.064 67 K HN 0.000 nan 8.250 nan 0.000 0.543