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 2wj7_1_A DATA FIRST_RESID 3 DATA SEQUENCE MEMRLEKDRF SVNLDVKHFS PEELKVKVLG DVIEVHGKHE ERQDEHGFIS DATA SEQUENCE REFHRKYRIP ADVDPLTITS SLSSDGVLTV NGPRK 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.317 176.300 0.028 0.000 1.140 3 M CA 0.000 55.318 55.300 0.029 0.000 0.988 3 M CB 0.000 32.612 32.600 0.020 0.000 1.302 4 E N 1.736 121.946 120.200 0.018 0.000 2.680 4 E HA 0.247 4.591 4.350 -0.009 0.000 0.278 4 E C -0.391 176.217 176.600 0.013 0.000 1.018 4 E CA 1.306 57.714 56.400 0.013 0.000 0.991 4 E CB 0.050 29.754 29.700 0.007 0.000 1.006 4 E HN 1.671 nan 8.360 nan 0.000 0.464 5 M N 0.711 120.319 119.600 0.013 0.000 2.365 5 M HA 0.605 5.079 4.480 -0.009 0.000 0.287 5 M C -1.035 175.278 176.300 0.021 0.000 1.154 5 M CA -0.670 54.639 55.300 0.015 0.000 0.941 5 M CB 1.765 34.374 32.600 0.016 0.000 1.704 5 M HN 0.395 nan 8.290 nan 0.000 0.479 6 R N 2.366 122.883 120.500 0.028 0.000 2.514 6 R HA 0.937 5.272 4.340 -0.009 0.000 0.301 6 R C -1.982 174.356 176.300 0.063 0.000 0.962 6 R CA -0.713 55.405 56.100 0.030 0.000 0.882 6 R CB 1.640 31.946 30.300 0.010 0.000 1.143 6 R HN 0.883 nan 8.270 nan 0.000 0.452 7 L N 2.349 123.605 121.223 0.056 0.000 2.485 7 L HA 0.416 4.750 4.340 -0.009 0.000 0.260 7 L C -0.548 176.354 176.870 0.052 0.000 0.998 7 L CA -0.292 54.594 54.840 0.076 0.000 0.883 7 L CB 1.622 43.716 42.059 0.057 0.000 1.196 7 L HN 0.919 nan 8.230 nan 0.000 0.443 8 E N 3.029 123.262 120.200 0.054 0.000 2.285 8 E HA 0.339 4.683 4.350 -0.009 0.000 0.254 8 E C 0.064 176.688 176.600 0.039 0.000 1.011 8 E CA -0.789 55.631 56.400 0.035 0.000 0.873 8 E CB 0.810 30.523 29.700 0.023 0.000 1.229 8 E HN 0.462 nan 8.360 nan 0.000 0.422 9 K N 0.347 120.763 120.400 0.027 0.000 2.113 9 K HA -0.168 4.147 4.320 -0.009 0.000 0.208 9 K C 0.640 177.261 176.600 0.035 0.000 1.047 9 K CA 1.656 57.959 56.287 0.027 0.000 0.928 9 K CB -0.015 32.495 32.500 0.018 0.000 0.716 9 K HN 0.317 nan 8.250 nan 0.000 0.446 10 D N -0.346 120.072 120.400 0.031 0.000 2.454 10 D HA 0.064 4.699 4.640 -0.009 0.000 0.214 10 D C 0.746 177.064 176.300 0.030 0.000 1.088 10 D CA 0.419 54.436 54.000 0.027 0.000 0.855 10 D CB 0.633 41.439 40.800 0.010 0.000 1.025 10 D HN 0.235 nan 8.370 nan 0.000 0.502 11 R N 0.486 121.007 120.500 0.035 0.000 2.764 11 R HA 0.665 4.999 4.340 -0.009 0.000 0.270 11 R C -1.445 174.897 176.300 0.071 0.000 1.014 11 R CA -0.839 55.259 56.100 -0.003 0.000 0.904 11 R CB 0.720 30.974 30.300 -0.076 0.000 1.236 11 R HN 0.081 nan 8.270 nan 0.000 0.466 12 F N -1.102 118.832 119.950 -0.027 0.000 2.620 12 F HA 0.916 5.438 4.527 -0.009 0.000 0.320 12 F C -0.091 175.678 175.800 -0.051 0.000 1.069 12 F CA -1.349 56.628 58.000 -0.039 0.000 0.953 12 F CB 2.246 41.219 39.000 -0.045 0.000 1.322 12 F HN 0.699 nan 8.300 nan 0.000 0.479 13 S N 1.177 116.929 115.700 0.087 0.000 2.548 13 S HA 0.729 5.194 4.470 -0.009 0.000 0.278 13 S C -2.295 172.335 174.600 0.049 0.000 1.150 13 S CA -0.512 57.660 58.200 -0.047 0.000 0.907 13 S CB 1.462 64.618 63.200 -0.073 0.000 1.108 13 S HN 0.852 nan 8.310 nan 0.000 0.459 14 V N 5.360 125.269 119.914 -0.008 0.000 2.623 14 V HA 0.539 4.654 4.120 -0.009 0.000 0.304 14 V C -0.468 175.600 176.094 -0.043 0.000 1.054 14 V CA -0.830 61.429 62.300 -0.069 0.000 0.882 14 V CB 1.936 33.594 31.823 -0.275 0.000 1.002 14 V HN 0.908 nan 8.190 nan 0.000 0.424 15 N N 3.753 122.446 118.700 -0.012 0.000 2.370 15 N HA 0.798 5.532 4.740 -0.009 0.000 0.303 15 N C -1.639 173.896 175.510 0.040 0.000 1.103 15 N CA -0.627 52.431 53.050 0.012 0.000 0.848 15 N CB 2.564 41.055 38.487 0.006 0.000 1.235 15 N HN 0.309 nan 8.380 nan 0.000 0.496 16 L N 1.025 122.279 121.223 0.053 0.000 2.422 16 L HA 0.231 4.565 4.340 -0.009 0.000 0.264 16 L C -0.462 176.430 176.870 0.037 0.000 0.984 16 L CA -0.610 54.261 54.840 0.052 0.000 0.819 16 L CB 1.701 43.808 42.059 0.080 0.000 1.330 16 L HN 0.468 nan 8.230 nan 0.000 0.410 17 D N 1.272 121.681 120.400 0.014 0.000 2.374 17 D HA 0.332 4.966 4.640 -0.009 0.000 0.240 17 D C 0.325 176.656 176.300 0.051 0.000 1.229 17 D CA -0.018 53.991 54.000 0.015 0.000 0.895 17 D CB 0.820 41.617 40.800 -0.005 0.000 1.046 17 D HN 0.313 nan 8.370 nan 0.000 0.498 18 V N 2.046 122.025 119.914 0.109 0.000 2.988 18 V HA 0.170 4.284 4.120 -0.009 0.000 0.356 18 V C 1.538 177.795 176.094 0.271 0.000 1.380 18 V CA -0.432 62.035 62.300 0.279 0.000 1.184 18 V CB -0.219 31.762 31.823 0.264 0.000 1.204 18 V HN 0.523 nan 8.190 nan 0.000 0.530 19 K N -0.367 120.057 120.400 0.041 0.000 2.362 19 K HA -0.129 4.186 4.320 -0.009 0.000 0.200 19 K C 1.301 177.809 176.600 -0.153 0.000 1.046 19 K CA 1.848 58.081 56.287 -0.090 0.000 0.952 19 K CB -0.489 31.886 32.500 -0.207 0.000 0.753 19 K HN 0.666 nan 8.250 nan 0.000 0.466 20 H N -0.735 118.324 119.070 -0.018 0.000 2.548 20 H HA 0.183 4.734 4.556 -0.009 0.000 0.265 20 H C -0.467 174.575 175.328 -0.477 0.000 0.969 20 H CA -0.236 55.646 56.048 -0.278 0.000 1.155 20 H CB 0.166 29.690 29.762 -0.398 0.000 1.394 20 H HN 0.043 nan 8.280 nan 0.000 0.570 21 F N 0.875 120.931 119.950 0.177 0.000 2.443 21 F HA 0.277 4.800 4.527 -0.007 0.000 0.335 21 F C 0.611 176.449 175.800 0.064 0.000 1.104 21 F CA -1.257 56.827 58.000 0.139 0.000 1.013 21 F CB 1.290 40.409 39.000 0.198 0.000 1.136 21 F HN -0.088 nan 8.300 nan 0.000 0.470 22 S N 2.187 117.999 115.700 0.186 0.000 2.652 22 S HA 0.408 4.873 4.470 -0.009 0.000 0.270 22 S C -2.126 172.554 174.600 0.132 0.000 1.243 22 S CA -1.233 57.034 58.200 0.112 0.000 0.999 22 S CB 1.637 64.871 63.200 0.058 0.000 0.973 22 S HN 0.353 nan 8.310 nan 0.000 0.544 23 P HA -0.143 nan 4.420 nan 0.000 0.216 23 P C 1.468 178.805 177.300 0.063 0.000 1.150 23 P CA 1.208 64.352 63.100 0.073 0.000 0.837 23 P CB -0.077 31.654 31.700 0.051 0.000 0.786 24 E N 0.694 120.929 120.200 0.059 0.000 2.265 24 E HA -0.198 4.146 4.350 -0.009 0.000 0.196 24 E C 1.127 177.765 176.600 0.063 0.000 0.996 24 E CA 1.206 57.638 56.400 0.052 0.000 0.832 24 E CB -0.996 28.732 29.700 0.046 0.000 0.756 24 E HN 0.409 nan 8.360 nan 0.000 0.491 25 E N 0.489 120.747 120.200 0.097 0.000 2.502 25 E HA 0.188 4.532 4.350 -0.009 0.000 0.194 25 E C 0.165 176.773 176.600 0.013 0.000 1.062 25 E CA -0.004 56.468 56.400 0.119 0.000 0.867 25 E CB 0.186 30.049 29.700 0.271 0.000 0.888 25 E HN 0.202 nan 8.360 nan 0.000 0.510 26 L N 0.283 121.504 121.223 -0.003 0.000 2.341 26 L HA 0.690 5.024 4.340 -0.009 0.000 0.267 26 L C -0.166 176.685 176.870 -0.032 0.000 1.009 26 L CA -0.872 53.924 54.840 -0.074 0.000 0.819 26 L CB 1.795 43.853 42.059 -0.002 0.000 1.323 26 L HN -0.228 nan 8.230 nan 0.000 0.425 27 K N 1.600 121.975 120.400 -0.043 0.000 2.565 27 K HA 0.698 5.012 4.320 -0.009 0.000 0.251 27 K C -1.476 175.135 176.600 0.019 0.000 0.956 27 K CA -0.496 55.790 56.287 -0.002 0.000 0.809 27 K CB 1.670 34.168 32.500 -0.003 0.000 1.267 27 K HN 0.293 nan 8.250 nan 0.000 0.438 28 V N 1.997 121.935 119.914 0.040 0.000 2.398 28 V HA 0.701 4.816 4.120 -0.009 0.000 0.286 28 V C -0.183 175.946 176.094 0.060 0.000 1.026 28 V CA -1.113 61.228 62.300 0.070 0.000 0.868 28 V CB 1.402 33.274 31.823 0.082 0.000 0.982 28 V HN 0.666 nan 8.190 nan 0.000 0.443 29 K N 2.973 123.417 120.400 0.074 0.000 2.443 29 K HA 0.584 4.899 4.320 -0.009 0.000 0.252 29 K C -0.802 175.845 176.600 0.079 0.000 0.933 29 K CA -0.648 55.675 56.287 0.060 0.000 0.792 29 K CB 2.354 34.880 32.500 0.043 0.000 1.185 29 K HN 0.476 nan 8.250 nan 0.000 0.425 30 V N 4.119 124.075 119.914 0.069 0.000 2.389 30 V HA 0.344 4.458 4.120 -0.009 0.000 0.264 30 V C -0.010 176.115 176.094 0.051 0.000 1.049 30 V CA -0.415 61.927 62.300 0.070 0.000 0.932 30 V CB 0.327 32.191 31.823 0.069 0.000 1.011 30 V HN 0.624 nan 8.190 nan 0.000 0.475 31 L N 6.077 127.330 121.223 0.050 0.000 2.335 31 L HA 0.636 4.971 4.340 -0.009 0.000 0.268 31 L C 1.136 178.024 176.870 0.030 0.000 1.037 31 L CA 0.238 55.099 54.840 0.036 0.000 0.895 31 L CB 0.526 42.606 42.059 0.034 0.000 1.266 31 L HN 0.927 nan 8.230 nan 0.000 0.439 32 G N 1.967 110.783 108.800 0.027 0.000 2.559 32 G HA2 -0.399 3.556 3.960 -0.009 0.000 0.282 32 G HA3 -0.399 3.556 3.960 -0.009 0.000 0.282 32 G C 0.329 175.242 174.900 0.023 0.000 1.177 32 G CA 0.352 45.464 45.100 0.021 0.000 0.960 32 G HN 0.549 nan 8.290 nan 0.000 0.540 33 D N -0.213 120.197 120.400 0.015 0.000 2.491 33 D HA 0.577 5.211 4.640 -0.009 0.000 0.228 33 D C 0.249 176.557 176.300 0.014 0.000 1.183 33 D CA 0.974 54.979 54.000 0.010 0.000 0.827 33 D CB 0.362 41.161 40.800 -0.002 0.000 0.989 33 D HN 1.121 nan 8.370 nan 0.000 0.494 34 V N 0.651 120.584 119.914 0.031 0.000 2.577 34 V HA 0.395 4.509 4.120 -0.009 0.000 0.303 34 V C -0.188 175.957 176.094 0.085 0.000 1.042 34 V CA -0.974 61.355 62.300 0.049 0.000 0.872 34 V CB 1.704 33.544 31.823 0.029 0.000 0.998 34 V HN 0.381 nan 8.190 nan 0.000 0.423 35 I N 4.044 124.696 120.570 0.137 0.000 2.436 35 I HA 0.214 4.379 4.170 -0.009 0.000 0.289 35 I C 0.518 176.756 176.117 0.202 0.000 1.083 35 I CA 0.316 61.734 61.300 0.197 0.000 1.372 35 I CB 0.349 38.515 38.000 0.276 0.000 1.408 35 I HN 0.633 nan 8.210 nan 0.000 0.516 36 E N 5.996 126.299 120.200 0.172 0.000 2.146 36 E HA 0.437 4.781 4.350 -0.009 0.000 0.282 36 E C -1.046 175.688 176.600 0.223 0.000 0.989 36 E CA -0.657 55.867 56.400 0.208 0.000 0.799 36 E CB 2.118 31.969 29.700 0.251 0.000 1.088 36 E HN 0.292 nan 8.360 nan 0.000 0.397 37 V N 3.183 123.253 119.914 0.260 0.000 2.417 37 V HA 0.244 4.359 4.120 -0.009 0.000 0.291 37 V C -0.632 175.517 176.094 0.092 0.000 1.024 37 V CA -0.745 61.682 62.300 0.213 0.000 0.861 37 V CB 1.124 33.147 31.823 0.333 0.000 0.985 37 V HN 0.647 nan 8.190 nan 0.000 0.436 38 H N 2.520 121.423 119.070 -0.279 0.000 2.538 38 H HA 0.783 5.334 4.556 -0.008 0.000 0.353 38 H C -0.116 174.719 175.328 -0.822 0.000 1.109 38 H CA -0.024 55.648 56.048 -0.627 0.000 1.192 38 H CB 2.056 31.460 29.762 -0.596 0.000 1.555 38 H HN 0.848 nan 8.280 nan 0.000 0.518 39 G N 2.194 109.826 108.800 -1.947 0.000 2.687 39 G HA2 0.493 4.447 3.960 -0.009 0.000 0.301 39 G HA3 0.493 4.447 3.960 -0.009 0.000 0.301 39 G C -1.752 172.474 174.900 -1.124 0.000 1.416 39 G CA -0.746 43.433 45.100 -1.535 0.000 1.005 39 G HN 0.518 nan 8.290 nan 0.000 0.509 40 K N 1.661 121.813 120.400 -0.414 0.000 2.513 40 K HA 0.670 4.984 4.320 -0.009 0.000 0.251 40 K C -1.527 175.224 176.600 0.252 0.000 0.939 40 K CA -1.018 55.240 56.287 -0.048 0.000 0.793 40 K CB 1.389 33.878 32.500 -0.019 0.000 1.241 40 K HN 1.212 nan 8.250 nan 0.000 0.431 41 H N -0.040 119.161 119.070 0.218 0.000 2.966 41 H HA 0.597 5.149 4.556 -0.007 0.000 0.347 41 H C -0.281 175.095 175.328 0.080 0.000 1.048 41 H CA -0.110 56.023 56.048 0.142 0.000 1.295 41 H CB 1.569 31.393 29.762 0.103 0.000 1.744 41 H HN 0.847 nan 8.280 nan 0.000 0.513 42 E N 3.136 123.489 120.200 0.255 0.000 2.409 42 E HA 0.034 4.379 4.350 -0.009 0.000 0.257 42 E C 0.149 176.894 176.600 0.242 0.000 1.150 42 E CA -0.168 56.334 56.400 0.171 0.000 0.942 42 E CB 0.570 30.340 29.700 0.116 0.000 0.979 42 E HN 0.814 nan 8.360 nan 0.000 0.447 43 E N 0.162 120.456 120.200 0.158 0.000 2.442 43 E HA 0.157 4.502 4.350 -0.009 0.000 0.262 43 E C 0.175 176.907 176.600 0.221 0.000 1.004 43 E CA 0.277 56.788 56.400 0.185 0.000 0.928 43 E CB 0.354 30.131 29.700 0.129 0.000 0.937 43 E HN 0.538 nan 8.360 nan 0.000 0.446 44 R N 3.733 124.383 120.500 0.251 0.000 2.604 44 R HA 0.091 4.426 4.340 -0.009 0.000 0.261 44 R C -1.408 174.924 176.300 0.054 0.000 1.080 44 R CA -0.658 55.534 56.100 0.152 0.000 0.917 44 R CB 1.037 31.355 30.300 0.030 0.000 1.252 44 R HN 0.646 nan 8.270 nan 0.000 0.456 45 Q N 1.840 121.580 119.800 -0.101 0.000 2.392 45 Q HA 0.074 4.408 4.340 -0.009 0.000 0.262 45 Q C -0.520 175.322 176.000 -0.263 0.000 1.003 45 Q CA 0.924 56.448 55.803 -0.465 0.000 0.888 45 Q CB 0.814 29.297 28.738 -0.425 0.000 1.260 45 Q HN 0.673 nan 8.270 nan 0.000 0.435 46 D N -0.358 119.880 120.400 -0.270 0.000 2.958 46 D HA -0.002 4.632 4.640 -0.009 0.000 0.306 46 D C 0.516 176.738 176.300 -0.129 0.000 1.226 46 D CA -0.335 53.576 54.000 -0.148 0.000 1.032 46 D CB -0.148 40.601 40.800 -0.085 0.000 1.400 46 D HN 0.511 nan 8.370 nan 0.000 0.587 47 E N -0.764 119.395 120.200 -0.068 0.000 2.114 47 E HA -0.316 4.028 4.350 -0.009 0.000 0.199 47 E C 1.167 177.720 176.600 -0.078 0.000 1.008 47 E CA 1.873 58.236 56.400 -0.062 0.000 0.810 47 E CB -0.284 29.403 29.700 -0.022 0.000 0.739 47 E HN 0.512 nan 8.360 nan 0.000 0.456 48 H N -0.939 118.085 119.070 -0.077 0.000 2.755 48 H HA 0.385 4.936 4.556 -0.008 0.000 0.273 48 H C 0.510 175.797 175.328 -0.069 0.000 1.055 48 H CA 0.773 56.785 56.048 -0.059 0.000 1.191 48 H CB 1.027 30.770 29.762 -0.030 0.000 1.536 48 H HN 0.316 nan 8.280 nan 0.000 0.529 49 G N -0.368 108.411 108.800 -0.034 0.000 2.534 49 G HA2 0.076 4.031 3.960 -0.009 0.000 0.142 49 G HA3 0.076 4.031 3.960 -0.009 0.000 0.142 49 G C -1.682 173.036 174.900 -0.304 0.000 1.178 49 G CA -0.730 44.335 45.100 -0.059 0.000 1.037 49 G HN 0.043 nan 8.290 nan 0.000 0.474 50 F N 0.121 120.095 119.950 0.040 0.000 2.532 50 F HA 0.830 5.355 4.527 -0.004 0.000 0.321 50 F C -0.239 175.579 175.800 0.030 0.000 1.089 50 F CA -0.755 57.264 58.000 0.032 0.000 0.926 50 F CB 2.437 41.453 39.000 0.027 0.000 1.168 50 F HN 0.457 nan 8.300 nan 0.000 0.459 51 I N 2.485 123.179 120.570 0.206 0.000 2.611 51 I HA 0.433 4.598 4.170 -0.009 0.000 0.287 51 I C -0.946 175.262 176.117 0.152 0.000 1.184 51 I CA -0.314 61.060 61.300 0.124 0.000 1.054 51 I CB 1.452 39.483 38.000 0.052 0.000 1.257 51 I HN 0.464 nan 8.210 nan 0.000 0.435 52 S N 7.008 122.721 115.700 0.022 0.000 2.651 52 S HA 0.900 5.365 4.470 -0.009 0.000 0.291 52 S C -0.355 174.043 174.600 -0.336 0.000 1.141 52 S CA -0.824 57.278 58.200 -0.163 0.000 1.027 52 S CB 1.915 65.083 63.200 -0.054 0.000 1.043 52 S HN 0.703 nan 8.310 nan 0.000 0.530 53 R N 0.278 120.410 120.500 -0.613 0.000 2.584 53 R HA 0.583 4.918 4.340 -0.009 0.000 0.276 53 R C -1.423 174.864 176.300 -0.022 0.000 1.046 53 R CA -0.534 55.402 56.100 -0.274 0.000 0.906 53 R CB 2.248 32.410 30.300 -0.230 0.000 1.215 53 R HN 0.864 nan 8.270 nan 0.000 0.449 54 E N 2.785 123.041 120.200 0.094 0.000 2.356 54 E HA 0.536 4.880 4.350 -0.009 0.000 0.275 54 E C -1.769 174.918 176.600 0.146 0.000 0.904 54 E CA -0.782 55.652 56.400 0.056 0.000 0.757 54 E CB 1.837 31.545 29.700 0.013 0.000 1.232 54 E HN 0.408 nan 8.360 nan 0.000 0.442 55 F N 1.509 121.404 119.950 -0.092 0.000 2.678 55 F HA 0.608 5.129 4.527 -0.010 0.000 0.308 55 F C -1.976 173.844 175.800 0.033 0.000 1.118 55 F CA -0.791 57.195 58.000 -0.023 0.000 0.959 55 F CB 1.634 40.617 39.000 -0.028 0.000 1.305 55 F HN 0.455 nan 8.300 nan 0.000 0.443 56 H N 2.442 121.593 119.070 0.135 0.000 3.096 56 H HA 0.567 5.117 4.556 -0.009 0.000 0.335 56 H C -1.651 173.761 175.328 0.140 0.000 0.990 56 H CA -0.888 55.207 56.048 0.077 0.000 1.393 56 H CB 1.480 31.309 29.762 0.110 0.000 1.742 56 H HN 1.021 nan 8.280 nan 0.000 0.501 57 R N 3.328 124.002 120.500 0.290 0.000 2.637 57 R HA 0.607 4.941 4.340 -0.009 0.000 0.291 57 R C -1.145 175.054 176.300 -0.169 0.000 0.963 57 R CA -0.656 55.447 56.100 0.004 0.000 0.901 57 R CB 0.994 31.338 30.300 0.074 0.000 1.160 57 R HN 0.538 nan 8.270 nan 0.000 0.457 58 K N 3.347 123.544 120.400 -0.339 0.000 2.443 58 K HA 0.336 4.651 4.320 -0.009 0.000 0.252 58 K C -1.566 174.835 176.600 -0.332 0.000 0.933 58 K CA -0.710 55.424 56.287 -0.256 0.000 0.792 58 K CB 2.058 34.441 32.500 -0.194 0.000 1.185 58 K HN 0.435 nan 8.250 nan 0.000 0.425 59 Y N -0.285 120.016 120.300 0.002 0.000 2.446 59 Y HA 0.355 4.899 4.550 -0.010 0.000 0.345 59 Y C 0.446 176.320 175.900 -0.043 0.000 0.984 59 Y CA -1.047 57.041 58.100 -0.019 0.000 1.058 59 Y CB 1.593 40.046 38.460 -0.011 0.000 1.220 59 Y HN 0.213 nan 8.280 nan 0.000 0.455 60 R N 2.194 122.756 120.500 0.104 0.000 2.390 60 R HA 0.432 4.767 4.340 -0.009 0.000 0.291 60 R C -0.251 176.017 176.300 -0.053 0.000 1.070 60 R CA -0.762 55.347 56.100 0.015 0.000 1.014 60 R CB 0.177 30.471 30.300 -0.009 0.000 1.007 60 R HN 0.635 nan 8.270 nan 0.000 0.466 61 I N 4.545 125.067 120.570 -0.080 0.000 2.533 61 I HA 0.168 4.332 4.170 -0.009 0.000 0.284 61 I C -1.615 174.387 176.117 -0.191 0.000 1.109 61 I CA -1.765 59.423 61.300 -0.187 0.000 1.412 61 I CB 0.760 38.709 38.000 -0.086 0.000 1.396 61 I HN 0.375 nan 8.210 nan 0.000 0.543 62 P HA -0.067 nan 4.420 nan 0.000 0.266 62 P C 0.465 177.708 177.300 -0.096 0.000 1.186 62 P CA 0.030 63.020 63.100 -0.185 0.000 0.767 62 P CB 0.681 32.248 31.700 -0.222 0.000 0.820 63 A N 3.146 125.932 122.820 -0.056 0.000 1.948 63 A HA -0.194 4.120 4.320 -0.009 0.000 0.220 63 A C 1.192 178.769 177.584 -0.013 0.000 1.177 63 A CA 2.036 54.055 52.037 -0.029 0.000 0.636 63 A CB -0.988 18.000 19.000 -0.020 0.000 0.815 63 A HN 0.678 nan 8.150 nan 0.000 0.449 64 D N -0.653 119.744 120.400 -0.006 0.000 2.706 64 D HA 0.273 4.907 4.640 -0.009 0.000 0.236 64 D C -0.505 175.818 176.300 0.038 0.000 1.231 64 D CA -0.216 53.793 54.000 0.015 0.000 0.828 64 D CB -0.232 40.579 40.800 0.019 0.000 1.015 64 D HN 0.049 nan 8.370 nan 0.000 0.484 65 V N 1.088 121.023 119.914 0.036 0.000 2.376 65 V HA 0.122 4.236 4.120 -0.009 0.000 0.287 65 V C -0.327 175.808 176.094 0.069 0.000 1.015 65 V CA -1.027 61.326 62.300 0.088 0.000 0.834 65 V CB 1.464 33.361 31.823 0.123 0.000 1.001 65 V HN 0.072 nan 8.190 nan 0.000 0.428 66 D N 7.549 127.990 120.400 0.069 0.000 2.382 66 D HA 0.166 4.801 4.640 -0.009 0.000 0.259 66 D C -1.425 174.917 176.300 0.071 0.000 1.224 66 D CA -1.610 52.423 54.000 0.055 0.000 0.894 66 D CB 1.842 42.668 40.800 0.043 0.000 1.127 66 D HN 0.217 nan 8.370 nan 0.000 0.487 67 P HA -0.102 nan 4.420 nan 0.000 0.221 67 P C 1.154 178.492 177.300 0.063 0.000 1.145 67 P CA 0.941 64.083 63.100 0.069 0.000 0.795 67 P CB 0.115 31.844 31.700 0.049 0.000 0.775 68 L N -1.434 119.818 121.223 0.048 0.000 2.478 68 L HA 0.021 4.356 4.340 -0.009 0.000 0.223 68 L C 1.868 178.759 176.870 0.034 0.000 1.140 68 L CA 1.424 56.286 54.840 0.037 0.000 0.842 68 L CB -1.228 40.848 42.059 0.027 0.000 0.953 68 L HN 0.089 nan 8.230 nan 0.000 0.452 69 T N -3.332 111.247 114.554 0.042 0.000 3.105 69 T HA 0.300 4.644 4.350 -0.009 0.000 0.253 69 T C 0.624 175.337 174.700 0.022 0.000 1.047 69 T CA -0.269 61.848 62.100 0.028 0.000 0.944 69 T CB -0.221 68.663 68.868 0.028 0.000 1.016 69 T HN 0.032 nan 8.240 nan 0.000 0.544 70 I N 3.738 124.337 120.570 0.048 0.000 2.496 70 I HA 0.295 4.460 4.170 -0.009 0.000 0.285 70 I C 0.858 176.981 176.117 0.009 0.000 1.080 70 I CA -0.383 60.944 61.300 0.046 0.000 1.404 70 I CB 1.092 39.177 38.000 0.142 0.000 1.403 70 I HN 0.325 nan 8.210 nan 0.000 0.539 71 T N 2.021 116.552 114.554 -0.038 0.000 2.942 71 T HA 0.695 5.040 4.350 -0.009 0.000 0.289 71 T C -0.299 174.384 174.700 -0.028 0.000 1.044 71 T CA -0.778 61.304 62.100 -0.031 0.000 1.023 71 T CB 1.938 70.780 68.868 -0.044 0.000 1.123 71 T HN 0.608 nan 8.240 nan 0.000 0.512 72 S N 0.142 115.837 115.700 -0.009 0.000 2.570 72 S HA 0.784 5.248 4.470 -0.009 0.000 0.286 72 S C -0.741 173.860 174.600 0.000 0.000 1.099 72 S CA -0.552 57.651 58.200 0.005 0.000 0.913 72 S CB 1.703 64.922 63.200 0.031 0.000 1.085 72 S HN 1.527 nan 8.310 nan 0.000 0.480 73 S N 1.896 117.599 115.700 0.005 0.000 2.536 73 S HA 0.720 5.185 4.470 -0.009 0.000 0.271 73 S C -1.877 172.734 174.600 0.018 0.000 1.134 73 S CA -0.725 57.479 58.200 0.006 0.000 0.897 73 S CB 1.449 64.645 63.200 -0.007 0.000 1.094 73 S HN 1.142 nan 8.310 nan 0.000 0.473 74 L N 3.886 125.122 121.223 0.021 0.000 2.381 74 L HA 0.761 5.095 4.340 -0.009 0.000 0.274 74 L C 0.017 176.901 176.870 0.024 0.000 0.988 74 L CA 0.065 54.923 54.840 0.031 0.000 0.824 74 L CB 1.937 44.021 42.059 0.042 0.000 1.263 74 L HN 0.943 nan 8.230 nan 0.000 0.410 75 S N 1.917 117.631 115.700 0.024 0.000 2.672 75 S HA 0.414 4.878 4.470 -0.009 0.000 0.276 75 S C 1.121 175.732 174.600 0.018 0.000 1.207 75 S CA 0.076 58.286 58.200 0.016 0.000 1.002 75 S CB 1.303 64.509 63.200 0.010 0.000 0.998 75 S HN 0.805 nan 8.310 nan 0.000 0.542 76 S N 0.554 116.260 115.700 0.011 0.000 2.383 76 S HA -0.138 4.327 4.470 -0.009 0.000 0.227 76 S C 1.020 175.623 174.600 0.005 0.000 1.026 76 S CA 1.067 59.272 58.200 0.009 0.000 0.981 76 S CB -0.912 62.290 63.200 0.004 0.000 0.818 76 S HN 0.912 nan 8.310 nan 0.000 0.472 77 D N 0.421 120.822 120.400 0.001 0.000 2.340 77 D HA 0.312 4.947 4.640 -0.009 0.000 0.220 77 D C 1.265 177.561 176.300 -0.008 0.000 1.039 77 D CA 0.540 54.535 54.000 -0.008 0.000 0.866 77 D CB -0.495 40.298 40.800 -0.012 0.000 0.913 77 D HN 0.632 nan 8.370 nan 0.000 0.523 78 G N -0.641 108.165 108.800 0.011 0.000 2.143 78 G HA2 -0.185 3.770 3.960 -0.009 0.000 0.175 78 G HA3 -0.185 3.770 3.960 -0.009 0.000 0.175 78 G C -0.141 174.779 174.900 0.035 0.000 1.004 78 G CA -0.078 45.039 45.100 0.027 0.000 0.671 78 G HN 0.313 nan 8.290 nan 0.000 0.512 79 V N 1.369 121.298 119.914 0.025 0.000 2.432 79 V HA 0.637 4.752 4.120 -0.009 0.000 0.271 79 V C 0.459 176.576 176.094 0.039 0.000 1.046 79 V CA -0.602 61.715 62.300 0.028 0.000 0.945 79 V CB 1.460 33.291 31.823 0.014 0.000 0.992 79 V HN 0.432 nan 8.190 nan 0.000 0.471 80 L N 5.685 126.940 121.223 0.054 0.000 2.307 80 L HA 0.725 5.059 4.340 -0.009 0.000 0.284 80 L C 0.105 177.003 176.870 0.047 0.000 1.023 80 L CA 0.695 55.573 54.840 0.063 0.000 0.810 80 L CB 1.873 43.991 42.059 0.099 0.000 1.231 80 L HN 0.702 nan 8.230 nan 0.000 0.423 81 T N 4.107 118.678 114.554 0.029 0.000 2.876 81 T HA 0.710 5.055 4.350 -0.009 0.000 0.289 81 T C -1.119 173.582 174.700 0.001 0.000 1.014 81 T CA -0.412 61.689 62.100 0.003 0.000 0.986 81 T CB 1.740 70.597 68.868 -0.019 0.000 1.021 81 T HN 0.359 nan 8.240 nan 0.000 0.458 82 V N 4.402 124.307 119.914 -0.015 0.000 2.540 82 V HA 0.673 4.788 4.120 -0.009 0.000 0.302 82 V C -0.695 175.318 176.094 -0.136 0.000 1.035 82 V CA -1.015 61.274 62.300 -0.019 0.000 0.873 82 V CB 1.642 33.500 31.823 0.058 0.000 0.992 82 V HN 1.042 nan 8.190 nan 0.000 0.428 83 N N 2.226 120.757 118.700 -0.282 0.000 2.853 83 N HA 0.905 5.639 4.740 -0.009 0.000 0.258 83 N C -0.540 174.544 175.510 -0.710 0.000 1.444 83 N CA -0.538 52.096 53.050 -0.693 0.000 0.837 83 N CB 2.180 40.384 38.487 -0.471 0.000 1.489 83 N HN 0.909 nan 8.380 nan 0.000 0.529 84 G N -0.948 107.281 108.800 -0.952 0.000 2.733 84 G HA2 0.589 4.544 3.960 -0.009 0.000 0.297 84 G HA3 0.589 4.544 3.960 -0.009 0.000 0.297 84 G C -3.359 171.380 174.900 -0.268 0.000 1.452 84 G CA -1.011 43.788 45.100 -0.501 0.000 0.940 84 G HN 0.499 nan 8.290 nan 0.000 0.547 85 P HA 0.478 nan 4.420 nan 0.000 0.276 85 P C -0.616 176.734 177.300 0.083 0.000 1.244 85 P CA -0.482 62.612 63.100 -0.010 0.000 0.801 85 P CB 0.967 32.665 31.700 -0.004 0.000 1.006 86 R N 0.081 120.629 120.500 0.081 0.000 2.562 86 R HA 0.798 5.133 4.340 -0.009 0.000 0.298 86 R C 0.254 176.586 176.300 0.053 0.000 0.961 86 R CA -0.794 55.363 56.100 0.094 0.000 0.881 86 R CB 1.321 31.684 30.300 0.105 0.000 1.159 86 R HN 0.422 nan 8.270 nan 0.000 0.450 87 K N 0.000 120.427 120.400 0.046 0.000 2.780 87 K HA 0.000 4.315 4.320 -0.009 0.000 0.191 87 K CA 0.000 56.305 56.287 0.030 0.000 0.838 87 K CB 0.000 32.516 32.500 0.026 0.000 1.064 87 K HN 0.000 nan 8.250 nan 0.000 0.543