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 3iwx_1_B DATA FIRST_RESID 2 DATA SEQUENCE PKHEFSVDMT CGGCAEAVSR VLNKLGGVKY DIDLPNKKVC IESEHSMDTL DATA SEQUENCE LATLKKTGKT VSYLGLE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.239 177.300 -0.102 0.000 1.155 2 P CA 0.000 63.056 63.100 -0.074 0.000 0.800 2 P CB 0.000 31.630 31.700 -0.116 0.000 0.726 3 K N 1.332 121.623 120.400 -0.183 0.000 2.367 3 K HA 0.483 4.802 4.320 -0.001 0.000 0.263 3 K C -0.501 175.991 176.600 -0.180 0.000 1.000 3 K CA -0.714 55.516 56.287 -0.094 0.000 0.891 3 K CB 0.879 33.353 32.500 -0.045 0.000 1.117 3 K HN 0.409 nan 8.250 nan 0.000 0.443 4 H N 1.868 121.015 119.070 0.128 0.000 2.533 4 H HA 0.336 4.892 4.556 -0.000 0.000 0.343 4 H C -0.511 174.852 175.328 0.057 0.000 1.160 4 H CA -0.503 55.615 56.048 0.116 0.000 1.218 4 H CB 1.920 31.877 29.762 0.325 0.000 1.566 4 H HN 0.548 nan 8.280 nan 0.000 0.522 5 E N 1.827 121.988 120.200 -0.065 0.000 2.248 5 E HA 0.387 4.737 4.350 -0.001 0.000 0.267 5 E C -1.164 175.261 176.600 -0.293 0.000 0.877 5 E CA -0.511 55.850 56.400 -0.066 0.000 0.759 5 E CB 2.180 31.816 29.700 -0.107 0.000 1.182 5 E HN 0.260 nan 8.360 nan 0.000 0.418 6 F N 0.849 120.846 119.950 0.078 0.000 2.563 6 F HA 0.313 4.840 4.527 -0.000 0.000 0.316 6 F C 0.289 176.117 175.800 0.047 0.000 1.076 6 F CA -0.893 57.162 58.000 0.092 0.000 0.921 6 F CB 2.133 41.200 39.000 0.111 0.000 1.209 6 F HN 0.321 nan 8.300 nan 0.000 0.462 7 S N 1.524 117.357 115.700 0.220 0.000 2.480 7 S HA 0.830 5.299 4.470 -0.001 0.000 0.286 7 S C -1.071 173.616 174.600 0.145 0.000 1.180 7 S CA -0.560 57.722 58.200 0.138 0.000 1.075 7 S CB 1.224 64.472 63.200 0.081 0.000 0.996 7 S HN 0.407 nan 8.310 nan 0.000 0.487 8 V N 2.912 122.884 119.914 0.097 0.000 2.525 8 V HA 0.333 4.453 4.120 -0.001 0.000 0.299 8 V C -0.394 175.724 176.094 0.039 0.000 1.034 8 V CA -0.818 61.517 62.300 0.059 0.000 0.863 8 V CB 1.790 33.632 31.823 0.032 0.000 0.999 8 V HN 1.005 nan 8.190 nan 0.000 0.423 9 D N 5.693 126.110 120.400 0.029 0.000 2.545 9 D HA 0.221 4.861 4.640 -0.001 0.000 0.227 9 D C -0.166 176.142 176.300 0.013 0.000 1.150 9 D CA 0.079 54.092 54.000 0.021 0.000 1.046 9 D CB 0.197 41.008 40.800 0.019 0.000 1.098 9 D HN 0.441 nan 8.370 nan 0.000 0.502 10 M N 0.924 120.534 119.600 0.015 0.000 2.264 10 M HA 0.177 4.656 4.480 -0.001 0.000 0.352 10 M C 1.432 177.739 176.300 0.012 0.000 1.173 10 M CA -0.460 54.847 55.300 0.011 0.000 1.075 10 M CB 1.996 34.604 32.600 0.013 0.000 1.621 10 M HN 0.056 nan 8.290 nan 0.000 0.457 11 T N -2.594 111.965 114.554 0.009 0.000 2.955 11 T HA 0.219 4.569 4.350 -0.001 0.000 0.251 11 T C 0.505 175.210 174.700 0.009 0.000 1.002 11 T CA -0.171 61.934 62.100 0.009 0.000 0.970 11 T CB -0.070 68.803 68.868 0.007 0.000 1.091 11 T HN 0.843 nan 8.240 nan 0.000 0.495 12 C N -0.393 118.912 119.300 0.008 0.000 3.108 12 C HA 0.945 5.404 4.460 -0.001 0.000 0.321 12 C C 2.224 177.221 174.990 0.011 0.000 1.357 12 C CA -0.182 58.842 59.018 0.009 0.000 1.562 12 C CB 1.083 28.827 27.740 0.006 0.000 2.003 12 C HN 0.309 nan 8.230 nan 0.000 0.460 13 G N 0.687 109.494 108.800 0.012 0.000 2.442 13 G HA2 0.105 4.065 3.960 -0.001 0.000 0.219 13 G HA3 0.105 4.065 3.960 -0.001 0.000 0.219 13 G C 1.496 176.403 174.900 0.013 0.000 1.141 13 G CA 1.314 46.423 45.100 0.014 0.000 0.763 13 G HN 1.531 nan 8.290 nan 0.000 0.554 14 G N 0.227 109.032 108.800 0.008 0.000 2.469 14 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.220 14 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.220 14 G C 1.838 176.739 174.900 0.002 0.000 1.136 14 G CA 1.374 46.477 45.100 0.005 0.000 0.759 14 G HN 0.474 nan 8.290 nan 0.000 0.562 15 C N 0.745 120.046 119.300 0.002 0.000 2.446 15 C HA 0.247 4.707 4.460 -0.001 0.000 0.277 15 C C 3.525 178.513 174.990 -0.003 0.000 1.275 15 C CA 0.650 59.666 59.018 -0.003 0.000 1.727 15 C CB -0.948 26.792 27.740 -0.000 0.000 2.010 15 C HN 0.576 nan 8.230 nan 0.000 0.486 16 A N 0.732 123.557 122.820 0.008 0.000 1.933 16 A HA -0.203 4.117 4.320 -0.001 0.000 0.218 16 A C 2.003 179.597 177.584 0.018 0.000 1.175 16 A CA 1.690 53.738 52.037 0.018 0.000 0.628 16 A CB -0.529 18.491 19.000 0.033 0.000 0.814 16 A HN 0.718 nan 8.150 nan 0.000 0.444 17 E N -0.263 119.946 120.200 0.016 0.000 2.072 17 E HA -0.080 4.269 4.350 -0.001 0.000 0.191 17 E C 2.338 178.936 176.600 -0.003 0.000 0.985 17 E CA 0.866 57.276 56.400 0.017 0.000 0.801 17 E CB -0.285 29.424 29.700 0.015 0.000 0.750 17 E HN 0.622 nan 8.360 nan 0.000 0.452 18 A N 0.996 123.806 122.820 -0.016 0.000 1.877 18 A HA -0.163 4.157 4.320 -0.001 0.000 0.216 18 A C 2.515 180.061 177.584 -0.064 0.000 1.186 18 A CA 1.262 53.279 52.037 -0.034 0.000 0.620 18 A CB -0.755 18.227 19.000 -0.031 0.000 0.822 18 A HN 0.116 nan 8.150 nan 0.000 0.443 19 V N -0.222 119.649 119.914 -0.073 0.000 2.287 19 V HA -0.252 3.868 4.120 -0.001 0.000 0.248 19 V C 2.854 178.827 176.094 -0.203 0.000 1.053 19 V CA 2.417 64.639 62.300 -0.131 0.000 1.027 19 V CB -0.929 30.830 31.823 -0.108 0.000 0.646 19 V HN 0.707 nan 8.190 nan 0.000 0.447 20 S N -0.364 115.259 115.700 -0.128 0.000 2.365 20 S HA -0.267 4.203 4.470 -0.001 0.000 0.225 20 S C 2.183 176.736 174.600 -0.077 0.000 1.039 20 S CA 1.870 60.013 58.200 -0.096 0.000 1.033 20 S CB -0.291 62.980 63.200 0.118 0.000 0.887 20 S HN 0.567 nan 8.310 nan 0.000 0.447 21 R N 0.299 120.770 120.500 -0.048 0.000 2.081 21 R HA -0.064 4.276 4.340 -0.001 0.000 0.235 21 R C 2.488 178.748 176.300 -0.067 0.000 1.131 21 R CA 1.705 57.785 56.100 -0.034 0.000 0.960 21 R CB -0.796 29.490 30.300 -0.024 0.000 0.856 21 R HN 0.612 nan 8.270 nan 0.000 0.436 22 V N -1.055 118.795 119.914 -0.107 0.000 2.427 22 V HA -0.131 3.989 4.120 -0.001 0.000 0.248 22 V C 2.072 178.072 176.094 -0.156 0.000 1.051 22 V CA 1.444 63.670 62.300 -0.123 0.000 1.048 22 V CB -0.650 31.095 31.823 -0.130 0.000 0.666 22 V HN 0.174 nan 8.190 nan 0.000 0.456 23 L N 0.766 121.847 121.223 -0.237 0.000 2.056 23 L HA -0.104 4.235 4.340 -0.001 0.000 0.207 23 L C 2.680 179.489 176.870 -0.101 0.000 1.078 23 L CA 2.308 56.983 54.840 -0.274 0.000 0.749 23 L CB -0.971 40.702 42.059 -0.643 0.000 0.901 23 L HN 0.409 nan 8.230 nan 0.000 0.433 24 N N -0.007 118.674 118.700 -0.032 0.000 2.104 24 N HA -0.253 4.486 4.740 -0.001 0.000 0.190 24 N C 1.870 177.395 175.510 0.024 0.000 1.024 24 N CA 1.158 54.249 53.050 0.068 0.000 0.853 24 N CB -0.062 38.475 38.487 0.084 0.000 1.008 24 N HN 0.266 nan 8.380 nan 0.000 0.424 25 K N 0.959 121.349 120.400 -0.016 0.000 2.057 25 K HA -0.138 4.181 4.320 -0.001 0.000 0.207 25 K C 2.090 178.671 176.600 -0.032 0.000 1.049 25 K CA 0.772 57.045 56.287 -0.023 0.000 0.931 25 K CB -0.113 32.363 32.500 -0.039 0.000 0.714 25 K HN 0.061 nan 8.250 nan 0.000 0.440 26 L N 0.297 121.481 121.223 -0.064 0.000 1.994 26 L HA -0.019 4.321 4.340 -0.001 0.000 0.208 26 L C 0.811 177.672 176.870 -0.015 0.000 1.071 26 L CA 2.241 57.021 54.840 -0.100 0.000 0.745 26 L CB -0.798 41.147 42.059 -0.190 0.000 0.892 26 L HN 0.471 nan 8.230 nan 0.000 0.431 27 G N -2.363 106.467 108.800 0.051 0.000 2.795 27 G HA2 0.221 4.181 3.960 -0.001 0.000 0.664 27 G HA3 0.221 4.181 3.960 -0.001 0.000 0.664 27 G C 0.656 175.707 174.900 0.252 0.000 1.381 27 G CA -0.410 44.766 45.100 0.127 0.000 0.853 27 G HN 1.530 nan 8.290 nan 0.000 0.545 28 G N -2.500 106.419 108.800 0.198 0.000 2.305 28 G HA2 0.272 4.231 3.960 -0.001 0.000 0.287 28 G HA3 0.272 4.231 3.960 -0.001 0.000 0.287 28 G C 0.751 175.764 174.900 0.188 0.000 1.036 28 G CA 1.502 46.694 45.100 0.153 0.000 0.887 28 G HN 2.486 nan 8.290 nan 0.000 0.505 29 V N -3.849 116.187 119.914 0.203 0.000 2.789 29 V HA 0.896 5.016 4.120 -0.001 0.000 0.311 29 V C -0.284 175.940 176.094 0.217 0.000 1.073 29 V CA -1.404 61.039 62.300 0.237 0.000 0.921 29 V CB 2.245 34.234 31.823 0.277 0.000 1.009 29 V HN 0.452 nan 8.190 nan 0.000 0.426 30 K N 3.513 124.027 120.400 0.190 0.000 2.450 30 K HA 0.668 4.988 4.320 -0.001 0.000 0.257 30 K C -1.679 175.020 176.600 0.164 0.000 0.953 30 K CA -0.604 55.739 56.287 0.095 0.000 0.844 30 K CB 1.691 34.220 32.500 0.048 0.000 1.103 30 K HN 0.972 nan 8.250 nan 0.000 0.429 31 Y N 0.189 120.524 120.300 0.058 0.000 2.581 31 Y HA 0.614 5.164 4.550 -0.001 0.000 0.345 31 Y C -1.510 174.420 175.900 0.050 0.000 1.036 31 Y CA -1.308 56.830 58.100 0.064 0.000 1.042 31 Y CB 1.460 39.956 38.460 0.060 0.000 1.289 31 Y HN 0.639 nan 8.280 nan 0.000 0.471 32 D N 0.911 121.453 120.400 0.236 0.000 2.934 32 D HA 0.566 5.205 4.640 -0.001 0.000 0.230 32 D C -1.731 174.691 176.300 0.203 0.000 1.204 32 D CA -0.482 53.610 54.000 0.153 0.000 0.873 32 D CB 1.969 42.804 40.800 0.058 0.000 1.645 32 D HN 0.697 nan 8.370 nan 0.000 0.502 33 I N 1.745 122.422 120.570 0.179 0.000 2.355 33 I HA 0.255 4.425 4.170 -0.001 0.000 0.288 33 I C -0.757 175.413 176.117 0.089 0.000 0.999 33 I CA -0.772 60.613 61.300 0.142 0.000 1.163 33 I CB 1.714 39.801 38.000 0.146 0.000 1.316 33 I HN 0.449 nan 8.210 nan 0.000 0.454 34 D N 6.500 126.945 120.400 0.075 0.000 2.485 34 D HA 0.121 4.761 4.640 -0.001 0.000 0.221 34 D C 0.702 177.029 176.300 0.045 0.000 1.112 34 D CA -0.441 53.591 54.000 0.053 0.000 0.911 34 D CB 1.127 41.954 40.800 0.046 0.000 1.019 34 D HN 0.382 nan 8.370 nan 0.000 0.516 35 L N 6.450 127.697 121.223 0.040 0.000 1.971 35 L HA -0.041 4.298 4.340 -0.001 0.000 0.215 35 L C -0.872 176.014 176.870 0.027 0.000 1.072 35 L CA 2.026 56.885 54.840 0.033 0.000 0.758 35 L CB -1.178 40.899 42.059 0.029 0.000 0.889 35 L HN 0.328 nan 8.230 nan 0.000 0.433 36 P HA -0.111 nan 4.420 nan 0.000 0.220 36 P C 0.526 177.838 177.300 0.019 0.000 1.148 36 P CA 1.338 64.450 63.100 0.019 0.000 0.803 36 P CB -0.223 31.487 31.700 0.016 0.000 0.782 37 N N -0.158 118.555 118.700 0.023 0.000 2.280 37 N HA 0.040 4.780 4.740 -0.001 0.000 0.192 37 N C 0.094 175.621 175.510 0.028 0.000 1.109 37 N CA 0.027 53.090 53.050 0.022 0.000 0.855 37 N CB -0.084 38.415 38.487 0.021 0.000 0.974 37 N HN 0.149 nan 8.380 nan 0.000 0.482 38 K N 0.610 121.030 120.400 0.033 0.000 3.148 38 K HA -0.195 4.125 4.320 -0.001 0.000 0.267 38 K C -0.733 175.900 176.600 0.054 0.000 0.996 38 K CA 0.839 57.149 56.287 0.039 0.000 0.737 38 K CB -1.206 31.314 32.500 0.033 0.000 1.308 38 K HN 0.273 nan 8.250 nan 0.000 0.470 39 K N 0.454 120.891 120.400 0.061 0.000 2.378 39 K HA 0.532 4.851 4.320 -0.001 0.000 0.252 39 K C -0.687 175.976 176.600 0.104 0.000 0.931 39 K CA -0.898 55.437 56.287 0.081 0.000 0.794 39 K CB 2.662 35.197 32.500 0.059 0.000 1.181 39 K HN -0.100 nan 8.250 nan 0.000 0.425 40 V N 2.600 122.605 119.914 0.152 0.000 2.443 40 V HA 0.258 4.378 4.120 -0.001 0.000 0.293 40 V C -0.588 175.653 176.094 0.244 0.000 1.021 40 V CA -0.903 61.502 62.300 0.175 0.000 0.848 40 V CB 1.430 33.331 31.823 0.130 0.000 0.998 40 V HN 0.896 nan 8.190 nan 0.000 0.424 41 C N 6.428 125.855 119.300 0.213 0.000 2.319 41 C HA 0.715 5.175 4.460 -0.001 0.000 0.335 41 C C 0.103 175.254 174.990 0.269 0.000 1.274 41 C CA -0.586 58.564 59.018 0.219 0.000 1.806 41 C CB -0.038 27.784 27.740 0.137 0.000 2.329 41 C HN 0.732 nan 8.230 nan 0.000 0.524 42 I N 2.564 123.324 120.570 0.318 0.000 2.500 42 I HA 0.320 4.490 4.170 -0.001 0.000 0.286 42 I C -0.273 176.022 176.117 0.297 0.000 1.063 42 I CA -0.146 61.348 61.300 0.324 0.000 1.062 42 I CB 1.401 39.602 38.000 0.335 0.000 1.223 42 I HN 0.654 nan 8.210 nan 0.000 0.435 43 E N 5.089 125.420 120.200 0.219 0.000 2.174 43 E HA 0.629 4.978 4.350 -0.001 0.000 0.282 43 E C -1.102 175.606 176.600 0.180 0.000 0.992 43 E CA -0.145 56.356 56.400 0.169 0.000 0.803 43 E CB 1.456 31.214 29.700 0.097 0.000 1.090 43 E HN 0.566 nan 8.360 nan 0.000 0.396 44 S N 2.865 118.680 115.700 0.191 0.000 2.567 44 S HA 0.145 4.615 4.470 -0.001 0.000 0.270 44 S C -0.243 174.424 174.600 0.112 0.000 1.152 44 S CA -0.631 57.667 58.200 0.163 0.000 0.835 44 S CB 1.383 64.737 63.200 0.256 0.000 1.115 44 S HN 0.588 nan 8.310 nan 0.000 0.459 45 E N 0.943 121.136 120.200 -0.011 0.000 2.442 45 E HA 0.085 4.435 4.350 -0.001 0.000 0.195 45 E C -0.185 176.390 176.600 -0.041 0.000 1.030 45 E CA 0.409 56.786 56.400 -0.039 0.000 0.869 45 E CB -0.249 29.391 29.700 -0.100 0.000 0.857 45 E HN 0.651 nan 8.360 nan 0.000 0.505 46 H N 0.942 120.058 119.070 0.076 0.000 2.897 46 H HA 0.029 4.585 4.556 -0.000 0.000 0.347 46 H C 0.854 176.209 175.328 0.045 0.000 1.068 46 H CA 0.160 56.235 56.048 0.045 0.000 1.426 46 H CB 0.578 30.353 29.762 0.021 0.000 1.410 46 H HN -0.035 nan 8.280 nan 0.000 0.597 47 S N 3.661 119.448 115.700 0.146 0.000 2.576 47 S HA -0.107 4.362 4.470 -0.001 0.000 0.272 47 S C 1.658 176.230 174.600 -0.047 0.000 1.352 47 S CA -0.763 57.472 58.200 0.058 0.000 1.021 47 S CB 0.801 64.019 63.200 0.030 0.000 0.887 47 S HN 0.775 nan 8.310 nan 0.000 0.542 48 M N 1.118 120.624 119.600 -0.155 0.000 2.106 48 M HA -0.188 4.291 4.480 -0.001 0.000 0.259 48 M C 0.997 177.202 176.300 -0.158 0.000 1.068 48 M CA 2.348 57.458 55.300 -0.317 0.000 1.100 48 M CB -1.791 30.551 32.600 -0.429 0.000 1.351 48 M HN 0.845 nan 8.290 nan 0.000 0.404 49 D N -0.209 120.121 120.400 -0.116 0.000 2.116 49 D HA -0.162 4.478 4.640 -0.001 0.000 0.193 49 D C 1.807 178.054 176.300 -0.088 0.000 0.998 49 D CA 2.272 56.221 54.000 -0.086 0.000 0.836 49 D CB -0.538 40.226 40.800 -0.059 0.000 0.951 49 D HN 0.381 nan 8.370 nan 0.000 0.449 50 T N 0.491 114.997 114.554 -0.080 0.000 2.737 50 T HA -0.056 4.293 4.350 -0.001 0.000 0.265 50 T C 2.057 176.656 174.700 -0.169 0.000 1.038 50 T CA 0.623 62.657 62.100 -0.109 0.000 1.144 50 T CB -0.339 68.477 68.868 -0.086 0.000 0.866 50 T HN 0.102 nan 8.240 nan 0.000 0.434 51 L N 0.404 121.528 121.223 -0.165 0.000 2.017 51 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 51 L C 2.495 179.099 176.870 -0.443 0.000 1.073 51 L CA 0.898 55.572 54.840 -0.275 0.000 0.745 51 L CB -0.678 41.265 42.059 -0.193 0.000 0.894 51 L HN 0.217 nan 8.230 nan 0.000 0.432 52 L N 0.385 121.424 121.223 -0.306 0.000 2.012 52 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 52 L C 2.651 179.404 176.870 -0.195 0.000 1.073 52 L CA 2.130 56.830 54.840 -0.233 0.000 0.748 52 L CB -0.697 41.364 42.059 0.003 0.000 0.891 52 L HN 0.162 nan 8.230 nan 0.000 0.431 53 A N -1.805 120.924 122.820 -0.152 0.000 1.933 53 A HA -0.187 4.133 4.320 -0.001 0.000 0.218 53 A C 2.248 179.743 177.584 -0.147 0.000 1.175 53 A CA 2.197 54.160 52.037 -0.123 0.000 0.628 53 A CB -1.188 17.753 19.000 -0.099 0.000 0.814 53 A HN 0.532 nan 8.150 nan 0.000 0.444 54 T N 0.603 115.043 114.554 -0.191 0.000 2.708 54 T HA -0.101 4.249 4.350 -0.001 0.000 0.266 54 T C 1.808 176.385 174.700 -0.205 0.000 1.037 54 T CA 1.523 63.505 62.100 -0.198 0.000 1.146 54 T CB -0.394 68.334 68.868 -0.233 0.000 0.865 54 T HN 0.376 nan 8.240 nan 0.000 0.435 55 L N 0.370 121.432 121.223 -0.268 0.000 2.046 55 L HA -0.050 4.290 4.340 -0.001 0.000 0.208 55 L C 2.556 179.333 176.870 -0.156 0.000 1.077 55 L CA 1.305 55.996 54.840 -0.248 0.000 0.747 55 L CB -0.449 41.391 42.059 -0.366 0.000 0.896 55 L HN 0.182 nan 8.230 nan 0.000 0.432 56 K N 0.024 120.343 120.400 -0.134 0.000 2.442 56 K HA -0.128 4.192 4.320 -0.001 0.000 0.198 56 K C 1.956 178.512 176.600 -0.072 0.000 1.042 56 K CA 0.636 56.874 56.287 -0.081 0.000 0.958 56 K CB 0.052 32.515 32.500 -0.062 0.000 0.766 56 K HN 0.256 nan 8.250 nan 0.000 0.474 57 K N 0.214 120.560 120.400 -0.089 0.000 2.148 57 K HA -0.110 4.210 4.320 -0.001 0.000 0.204 57 K C 2.071 178.632 176.600 -0.064 0.000 1.050 57 K CA 1.748 57.990 56.287 -0.075 0.000 0.942 57 K CB -0.123 32.325 32.500 -0.086 0.000 0.724 57 K HN 0.284 nan 8.250 nan 0.000 0.446 58 T N -2.336 112.176 114.554 -0.071 0.000 2.897 58 T HA -0.082 4.267 4.350 -0.001 0.000 0.271 58 T C 1.543 176.218 174.700 -0.042 0.000 1.084 58 T CA 1.120 63.185 62.100 -0.058 0.000 1.123 58 T CB -0.430 68.400 68.868 -0.064 0.000 0.865 58 T HN 0.392 nan 8.240 nan 0.000 0.496 59 G N 1.153 109.929 108.800 -0.040 0.000 2.159 59 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.256 59 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.256 59 G C -0.015 174.873 174.900 -0.021 0.000 0.977 59 G CA 0.320 45.404 45.100 -0.028 0.000 0.652 59 G HN 0.704 nan 8.290 nan 0.000 0.531 60 K N 0.519 120.905 120.400 -0.024 0.000 2.098 60 K HA 0.514 4.834 4.320 -0.001 0.000 0.257 60 K C 0.356 176.952 176.600 -0.007 0.000 0.999 60 K CA -0.263 56.016 56.287 -0.014 0.000 0.924 60 K CB 0.707 33.197 32.500 -0.017 0.000 1.028 60 K HN 0.069 nan 8.250 nan 0.000 0.466 61 T N 1.688 116.245 114.554 0.005 0.000 2.799 61 T HA 0.174 4.523 4.350 -0.001 0.000 0.296 61 T C -0.235 174.485 174.700 0.032 0.000 0.947 61 T CA -0.399 61.712 62.100 0.017 0.000 1.141 61 T CB 0.198 69.078 68.868 0.020 0.000 0.891 61 T HN 0.150 nan 8.240 nan 0.000 0.533 62 V N 2.967 122.908 119.914 0.045 0.000 2.604 62 V HA 0.735 4.854 4.120 -0.001 0.000 0.305 62 V C 0.060 176.237 176.094 0.137 0.000 1.043 62 V CA -0.683 61.670 62.300 0.088 0.000 0.888 62 V CB 2.161 34.015 31.823 0.052 0.000 0.995 62 V HN 0.879 nan 8.190 nan 0.000 0.429 63 S N 2.080 117.901 115.700 0.201 0.000 2.661 63 S HA 0.722 5.192 4.470 -0.001 0.000 0.285 63 S C -1.960 172.818 174.600 0.297 0.000 1.138 63 S CA -0.424 57.900 58.200 0.206 0.000 0.855 63 S CB 1.684 64.954 63.200 0.118 0.000 1.136 63 S HN 0.625 nan 8.310 nan 0.000 0.484 64 Y N 2.451 122.763 120.300 0.020 0.000 2.331 64 Y HA 0.525 5.074 4.550 -0.001 0.000 0.338 64 Y C 0.127 175.922 175.900 -0.174 0.000 0.976 64 Y CA -0.671 57.308 58.100 -0.201 0.000 1.137 64 Y CB 0.727 39.069 38.460 -0.197 0.000 1.172 64 Y HN 0.590 nan 8.280 nan 0.000 0.478 65 L N 5.630 126.504 121.223 -0.581 0.000 2.607 65 L HA 0.403 4.742 4.340 -0.001 0.000 0.228 65 L C 0.981 177.454 176.870 -0.662 0.000 1.123 65 L CA 0.442 55.010 54.840 -0.452 0.000 0.890 65 L CB -0.549 41.362 42.059 -0.247 0.000 1.103 65 L HN 0.974 nan 8.230 nan 0.000 0.468 66 G N 0.450 108.402 108.800 -1.413 0.000 2.566 66 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.599 66 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.599 66 G C -0.758 173.771 174.900 -0.618 0.000 1.292 66 G CA -0.981 43.452 45.100 -1.111 0.000 0.922 66 G HN -0.029 nan 8.290 nan 0.000 0.514 67 L N 0.981 122.052 121.223 -0.253 0.000 2.397 67 L HA 0.396 4.736 4.340 -0.001 0.000 0.271 67 L C 1.401 178.180 176.870 -0.151 0.000 1.148 67 L CA -0.351 54.394 54.840 -0.159 0.000 0.825 67 L CB 1.082 43.085 42.059 -0.093 0.000 1.117 67 L HN 0.858 nan 8.230 nan 0.000 0.456 68 E N 0.000 120.124 120.200 -0.126 0.000 2.725 68 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 68 E CA 0.000 56.347 56.400 -0.088 0.000 0.976 68 E CB 0.000 29.663 29.700 -0.062 0.000 0.812 68 E HN 0.000 nan 8.360 nan 0.000 0.440