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 1i4k_1_Z DATA FIRST_RESID 3 DATA SEQUENCE PRPLDVLNRS LKSPVIVRLK GGREFRGTLD GYDIHMNLVL LDAEEIQNGE DATA SEQUENCE VVRKVGSVVI RGDTVVFVSP A 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 P HA 0.000 nan 4.420 nan 0.000 0.000 3 P C 0.000 177.294 177.300 -0.010 0.000 0.000 3 P CA 0.000 63.096 63.100 -0.007 0.000 0.000 3 P CB 0.000 31.695 31.700 -0.008 0.000 0.000 4 R N 2.905 123.399 120.500 -0.010 0.000 2.489 4 R HA 0.163 4.503 4.340 0.000 0.000 0.287 4 R C -1.706 174.578 176.300 -0.027 0.000 1.053 4 R CA -1.279 54.812 56.100 -0.015 0.000 1.036 4 R CB 0.132 30.426 30.300 -0.010 0.000 0.966 4 R HN 0.248 nan 8.270 nan 0.000 0.432 5 P HA -0.128 nan 4.420 nan 0.000 0.221 5 P C 1.142 178.392 177.300 -0.082 0.000 1.145 5 P CA 0.600 63.673 63.100 -0.045 0.000 0.795 5 P CB 0.271 31.951 31.700 -0.034 0.000 0.775 6 L N -0.535 120.638 121.223 -0.084 0.000 2.179 6 L HA -0.038 4.302 4.340 0.000 0.000 0.208 6 L C 1.589 178.374 176.870 -0.141 0.000 1.096 6 L CA 1.872 56.626 54.840 -0.143 0.000 0.779 6 L CB -0.921 41.097 42.059 -0.069 0.000 0.922 6 L HN -0.129 nan 8.230 nan 0.000 0.443 7 D N -0.993 119.373 120.400 -0.056 0.000 2.149 7 D HA -0.102 4.538 4.640 0.000 0.000 0.201 7 D C 2.224 178.503 176.300 -0.034 0.000 0.972 7 D CA 1.344 55.336 54.000 -0.014 0.000 0.835 7 D CB 0.097 40.898 40.800 0.003 0.000 0.966 7 D HN 0.238 nan 8.370 nan 0.000 0.476 8 V N 1.441 121.323 119.914 -0.054 0.000 2.594 8 V HA -0.196 3.924 4.120 0.000 0.000 0.253 8 V C 2.394 178.443 176.094 -0.075 0.000 1.069 8 V CA 0.899 63.170 62.300 -0.048 0.000 1.082 8 V CB -0.335 31.463 31.823 -0.042 0.000 0.680 8 V HN 0.111 nan 8.190 nan 0.000 0.469 9 L N 0.260 121.385 121.223 -0.163 0.000 2.240 9 L HA -0.033 4.307 4.340 0.000 0.000 0.211 9 L C 2.010 178.761 176.870 -0.198 0.000 1.106 9 L CA 1.823 56.509 54.840 -0.257 0.000 0.793 9 L CB -0.759 40.990 42.059 -0.517 0.000 0.927 9 L HN 0.385 nan 8.230 nan 0.000 0.446 10 N N 0.267 118.910 118.700 -0.094 0.000 2.062 10 N HA -0.214 4.526 4.740 0.000 0.000 0.191 10 N C 1.399 176.990 175.510 0.135 0.000 1.042 10 N CA 1.004 54.183 53.050 0.216 0.000 0.845 10 N CB -0.100 38.528 38.487 0.236 0.000 1.024 10 N HN 0.376 nan 8.380 nan 0.000 0.424 11 R N 0.112 120.650 120.500 0.064 0.000 2.400 11 R HA 0.076 4.416 4.340 0.000 0.000 0.207 11 R C 0.096 176.420 176.300 0.041 0.000 1.192 11 R CA 0.481 56.609 56.100 0.047 0.000 1.181 11 R CB -0.093 30.224 30.300 0.027 0.000 0.947 11 R HN 0.064 nan 8.270 nan 0.000 0.479 12 S N 0.498 116.230 115.700 0.053 0.000 2.749 12 S HA 0.270 4.740 4.470 0.000 0.000 0.246 12 S C 0.119 174.759 174.600 0.067 0.000 1.023 12 S CA -0.592 57.637 58.200 0.047 0.000 1.012 12 S CB 0.382 63.599 63.200 0.030 0.000 0.942 12 S HN 0.194 nan 8.310 nan 0.000 0.531 13 L N 2.058 123.333 121.223 0.085 0.000 2.397 13 L HA 0.310 4.650 4.340 0.000 0.000 0.271 13 L C 0.578 177.481 176.870 0.054 0.000 1.148 13 L CA -0.088 54.802 54.840 0.084 0.000 0.825 13 L CB 0.312 42.422 42.059 0.086 0.000 1.117 13 L HN 0.246 nan 8.230 nan 0.000 0.456 14 K N 0.235 120.663 120.400 0.047 0.000 3.281 14 K HA -0.153 4.167 4.320 0.000 0.000 0.295 14 K C -0.351 176.270 176.600 0.034 0.000 1.233 14 K CA 0.389 56.698 56.287 0.035 0.000 0.866 14 K CB -1.379 31.138 32.500 0.028 0.000 1.265 14 K HN 0.619 nan 8.250 nan 0.000 0.482 15 S N 0.167 115.891 115.700 0.040 0.000 2.671 15 S HA 0.550 5.020 4.470 0.000 0.000 0.299 15 S C -2.665 171.960 174.600 0.041 0.000 1.116 15 S CA -1.262 56.960 58.200 0.037 0.000 0.912 15 S CB 2.101 65.323 63.200 0.036 0.000 1.130 15 S HN -0.012 nan 8.310 nan 0.000 0.501 16 P HA 0.306 nan 4.420 nan 0.000 0.287 16 P C -0.820 176.510 177.300 0.050 0.000 1.307 16 P CA -0.259 62.866 63.100 0.042 0.000 0.777 16 P CB 0.603 32.325 31.700 0.035 0.000 0.883 17 V N 2.566 122.516 119.914 0.060 0.000 2.960 17 V HA 0.648 4.768 4.120 0.000 0.000 0.315 17 V C -0.454 175.690 176.094 0.084 0.000 1.087 17 V CA -1.230 61.112 62.300 0.070 0.000 0.982 17 V CB 2.209 34.071 31.823 0.065 0.000 1.039 17 V HN 0.276 nan 8.190 nan 0.000 0.437 18 I N 2.848 123.482 120.570 0.107 0.000 2.406 18 I HA 0.545 4.715 4.170 0.000 0.000 0.290 18 I C -0.843 175.321 176.117 0.079 0.000 0.999 18 I CA -0.873 60.496 61.300 0.116 0.000 1.124 18 I CB 2.051 40.154 38.000 0.172 0.000 1.289 18 I HN 0.435 nan 8.210 nan 0.000 0.441 19 V N 6.411 126.335 119.914 0.016 0.000 2.326 19 V HA 0.353 4.473 4.120 0.000 0.000 0.281 19 V C 0.047 176.005 176.094 -0.228 0.000 1.015 19 V CA -0.695 61.543 62.300 -0.104 0.000 0.823 19 V CB 1.418 33.219 31.823 -0.036 0.000 1.009 19 V HN 0.671 nan 8.190 nan 0.000 0.436 20 R N 5.714 125.828 120.500 -0.644 0.000 2.216 20 R HA 0.535 4.875 4.340 0.000 0.000 0.332 20 R C -0.991 175.091 176.300 -0.363 0.000 1.056 20 R CA -0.185 55.541 56.100 -0.625 0.000 0.901 20 R CB 0.424 29.965 30.300 -1.265 0.000 1.039 20 R HN 0.686 nan 8.270 nan 0.000 0.456 21 L N 5.486 126.614 121.223 -0.160 0.000 2.312 21 L HA 0.320 4.660 4.340 0.000 0.000 0.281 21 L C 0.225 177.057 176.870 -0.063 0.000 1.070 21 L CA -0.948 53.836 54.840 -0.094 0.000 0.805 21 L CB 1.432 43.469 42.059 -0.036 0.000 1.174 21 L HN 0.709 nan 8.230 nan 0.000 0.434 22 K N 1.682 122.053 120.400 -0.048 0.000 2.466 22 K HA 0.268 4.588 4.320 0.000 0.000 0.278 22 K C 0.630 177.225 176.600 -0.009 0.000 1.048 22 K CA 0.531 56.806 56.287 -0.020 0.000 1.088 22 K CB 0.147 32.640 32.500 -0.011 0.000 0.884 22 K HN 0.870 nan 8.250 nan 0.000 0.478 23 G N 1.713 110.513 108.800 0.000 0.000 2.147 23 G HA2 0.082 4.042 3.960 0.000 0.000 0.128 23 G HA3 0.082 4.042 3.960 0.000 0.000 0.128 23 G C 0.717 175.623 174.900 0.010 0.000 1.026 23 G CA -0.186 44.918 45.100 0.006 0.000 0.693 23 G HN 1.456 nan 8.290 nan 0.000 0.499 24 G N 0.233 109.038 108.800 0.008 0.000 4.655 24 G HA2 -0.299 3.661 3.960 0.000 0.000 0.220 24 G HA3 -0.299 3.661 3.960 0.000 0.000 0.220 24 G C 0.748 175.652 174.900 0.008 0.000 1.403 24 G CA 1.050 46.157 45.100 0.011 0.000 0.931 24 G HN 1.517 nan 8.290 nan 0.000 0.654 25 R N 2.468 122.979 120.500 0.018 0.000 2.474 25 R HA 0.173 4.513 4.340 0.000 0.000 0.275 25 R C 0.232 176.561 176.300 0.049 0.000 0.945 25 R CA 1.539 57.661 56.100 0.036 0.000 1.115 25 R CB 0.009 30.352 30.300 0.072 0.000 0.874 25 R HN 0.667 nan 8.270 nan 0.000 0.421 26 E N 2.652 122.877 120.200 0.042 0.000 2.359 26 E HA 0.426 4.776 4.350 0.000 0.000 0.266 26 E C -1.550 175.103 176.600 0.089 0.000 0.920 26 E CA -0.813 55.618 56.400 0.052 0.000 0.788 26 E CB 1.046 30.742 29.700 -0.006 0.000 1.279 26 E HN 0.377 nan 8.360 nan 0.000 0.438 27 F N 0.913 120.824 119.950 -0.066 0.000 2.565 27 F HA 0.501 5.029 4.527 0.000 0.000 0.313 27 F C -0.381 175.403 175.800 -0.027 0.000 1.091 27 F CA -0.648 57.328 58.000 -0.041 0.000 0.915 27 F CB 2.169 41.144 39.000 -0.042 0.000 1.208 27 F HN 0.288 nan 8.300 nan 0.000 0.453 28 R N 1.872 122.430 120.500 0.095 0.000 2.514 28 R HA 0.742 5.082 4.340 0.000 0.000 0.296 28 R C -0.770 175.581 176.300 0.085 0.000 1.012 28 R CA -0.407 55.737 56.100 0.073 0.000 0.897 28 R CB 1.573 31.884 30.300 0.017 0.000 1.184 28 R HN 0.913 nan 8.270 nan 0.000 0.440 29 G N 0.787 109.644 108.800 0.095 0.000 2.494 29 G HA2 0.206 4.166 3.960 0.000 0.000 0.308 29 G HA3 0.206 4.166 3.960 0.000 0.000 0.308 29 G C -1.436 173.506 174.900 0.070 0.000 1.263 29 G CA -0.487 44.664 45.100 0.085 0.000 0.840 29 G HN 0.352 nan 8.290 nan 0.000 0.479 30 T N 1.021 115.613 114.554 0.064 0.000 2.767 30 T HA 0.463 4.813 4.350 0.000 0.000 0.284 30 T C -0.347 174.388 174.700 0.058 0.000 0.973 30 T CA -0.199 61.934 62.100 0.054 0.000 0.996 30 T CB 1.443 70.337 68.868 0.043 0.000 0.927 30 T HN 0.486 nan 8.240 nan 0.000 0.456 31 L N 3.538 124.798 121.223 0.062 0.000 2.385 31 L HA 0.286 4.626 4.340 0.000 0.000 0.281 31 L C 0.815 177.726 176.870 0.069 0.000 1.106 31 L CA 0.318 55.202 54.840 0.074 0.000 0.856 31 L CB 0.481 42.594 42.059 0.090 0.000 1.186 31 L HN 0.665 nan 8.230 nan 0.000 0.453 32 D N 2.425 122.859 120.400 0.057 0.000 2.324 32 D HA 0.296 4.936 4.640 0.000 0.000 0.212 32 D C 0.521 176.831 176.300 0.018 0.000 0.984 32 D CA 0.949 54.969 54.000 0.033 0.000 0.885 32 D CB 0.564 41.377 40.800 0.021 0.000 0.996 32 D HN 0.645 nan 8.370 nan 0.000 0.505 33 G N -1.707 107.113 108.800 0.032 0.000 2.495 33 G HA2 0.491 4.451 3.960 0.000 0.000 0.294 33 G HA3 0.491 4.451 3.960 0.000 0.000 0.294 33 G C -1.890 173.040 174.900 0.050 0.000 1.397 33 G CA -0.362 44.712 45.100 -0.043 0.000 0.790 33 G HN 0.188 nan 8.290 nan 0.000 0.486 34 Y N -1.346 118.948 120.300 -0.011 0.000 2.774 34 Y HA 0.690 5.240 4.550 -0.000 0.000 0.346 34 Y C -1.546 174.343 175.900 -0.019 0.000 1.222 34 Y CA -1.060 57.032 58.100 -0.013 0.000 1.088 34 Y CB 0.584 39.037 38.460 -0.012 0.000 1.354 34 Y HN 0.902 nan 8.280 nan 0.000 0.455 35 D N -0.083 120.471 120.400 0.257 0.000 2.687 35 D HA 0.429 5.069 4.640 0.000 0.000 0.264 35 D C 0.205 176.608 176.300 0.172 0.000 1.091 35 D CA -0.705 53.372 54.000 0.127 0.000 1.123 35 D CB 0.993 41.817 40.800 0.041 0.000 1.407 35 D HN 0.377 nan 8.370 nan 0.000 0.591 36 I N -0.257 120.285 120.570 -0.048 0.000 2.361 36 I HA -0.189 3.981 4.170 0.000 0.000 0.251 36 I C 1.614 177.612 176.117 -0.199 0.000 1.133 36 I CA 1.165 62.366 61.300 -0.164 0.000 1.413 36 I CB -0.772 37.026 38.000 -0.337 0.000 1.073 36 I HN 0.428 nan 8.210 nan 0.000 0.424 37 H N 0.432 119.534 119.070 0.054 0.000 2.533 37 H HA 0.247 4.803 4.556 0.000 0.000 0.271 37 H C 1.077 176.421 175.328 0.026 0.000 1.000 37 H CA 0.215 56.280 56.048 0.029 0.000 1.149 37 H CB -0.058 29.715 29.762 0.019 0.000 1.375 37 H HN 0.309 nan 8.280 nan 0.000 0.582 38 M N -0.063 119.599 119.600 0.104 0.000 2.872 38 M HA -0.211 4.269 4.480 0.000 0.000 0.200 38 M C -0.482 175.862 176.300 0.075 0.000 0.582 38 M CA 0.246 55.587 55.300 0.068 0.000 0.706 38 M CB -1.325 31.287 32.600 0.019 0.000 2.560 38 M HN 0.233 nan 8.290 nan 0.000 0.476 39 N N 1.413 120.175 118.700 0.103 0.000 2.453 39 N HA 0.558 5.298 4.740 0.000 0.000 0.253 39 N C -0.187 175.366 175.510 0.071 0.000 1.252 39 N CA 0.417 53.505 53.050 0.062 0.000 0.917 39 N CB 0.768 39.293 38.487 0.063 0.000 1.117 39 N HN 0.387 nan 8.380 nan 0.000 0.442 40 L N 0.139 121.375 121.223 0.021 0.000 2.327 40 L HA 0.625 4.965 4.340 0.000 0.000 0.258 40 L C -0.632 176.238 176.870 0.000 0.000 1.024 40 L CA -1.076 53.783 54.840 0.032 0.000 0.825 40 L CB 2.089 44.146 42.059 -0.004 0.000 1.386 40 L HN 0.059 nan 8.230 nan 0.000 0.417 41 V N 2.776 122.702 119.914 0.021 0.000 2.462 41 V HA 0.436 4.556 4.120 0.000 0.000 0.288 41 V C -0.385 175.724 176.094 0.024 0.000 1.020 41 V CA -0.262 62.043 62.300 0.008 0.000 0.857 41 V CB 1.788 33.617 31.823 0.009 0.000 1.013 41 V HN 0.463 nan 8.190 nan 0.000 0.431 42 L N 5.412 126.647 121.223 0.021 0.000 2.334 42 L HA 0.705 5.045 4.340 0.000 0.000 0.273 42 L C -0.695 176.213 176.870 0.062 0.000 1.013 42 L CA -0.669 54.204 54.840 0.054 0.000 0.816 42 L CB 2.130 44.241 42.059 0.087 0.000 1.278 42 L HN 0.394 nan 8.230 nan 0.000 0.431 43 L N 0.771 122.031 121.223 0.062 0.000 2.341 43 L HA 0.426 4.766 4.340 0.000 0.000 0.267 43 L C -0.589 176.315 176.870 0.056 0.000 1.009 43 L CA -0.751 54.121 54.840 0.054 0.000 0.819 43 L CB 1.818 43.899 42.059 0.037 0.000 1.323 43 L HN 0.595 nan 8.230 nan 0.000 0.425 44 D N 0.516 120.945 120.400 0.048 0.000 2.701 44 D HA -0.157 4.483 4.640 0.000 0.000 0.235 44 D C -0.139 176.188 176.300 0.045 0.000 1.155 44 D CA 1.138 55.160 54.000 0.038 0.000 0.649 44 D CB -0.680 40.137 40.800 0.029 0.000 1.050 44 D HN 0.659 nan 8.370 nan 0.000 0.425 45 A N 0.379 123.242 122.820 0.071 0.000 2.293 45 A HA 0.636 4.956 4.320 0.000 0.000 0.302 45 A C 0.289 177.871 177.584 -0.003 0.000 1.119 45 A CA -0.504 51.586 52.037 0.088 0.000 0.823 45 A CB 1.046 20.190 19.000 0.241 0.000 1.097 45 A HN 0.161 nan 8.150 nan 0.000 0.491 46 E N 0.832 120.974 120.200 -0.096 0.000 2.199 46 E HA 0.304 4.654 4.350 0.000 0.000 0.265 46 E C -0.872 175.442 176.600 -0.478 0.000 0.882 46 E CA -0.518 55.758 56.400 -0.207 0.000 0.759 46 E CB 2.112 31.739 29.700 -0.122 0.000 1.148 46 E HN 0.762 nan 8.360 nan 0.000 0.412 47 E N 3.328 123.176 120.200 -0.585 0.000 2.373 47 E HA 0.289 4.639 4.350 0.000 0.000 0.263 47 E C -0.835 175.530 176.600 -0.392 0.000 1.073 47 E CA -0.147 55.780 56.400 -0.789 0.000 0.894 47 E CB 0.700 30.085 29.700 -0.524 0.000 1.008 47 E HN 0.423 nan 8.360 nan 0.000 0.420 48 I N 3.531 123.917 120.570 -0.307 0.000 2.571 48 I HA 0.159 4.329 4.170 0.000 0.000 0.286 48 I C -0.845 175.222 176.117 -0.083 0.000 1.134 48 I CA -0.469 60.741 61.300 -0.149 0.000 1.052 48 I CB 1.778 39.711 38.000 -0.111 0.000 1.237 48 I HN 0.489 nan 8.210 nan 0.000 0.435 49 Q N 4.264 124.029 119.800 -0.059 0.000 2.365 49 Q HA 0.458 4.798 4.340 0.000 0.000 0.269 49 Q C 0.089 176.077 176.000 -0.019 0.000 1.061 49 Q CA -0.730 55.056 55.803 -0.029 0.000 0.816 49 Q CB 1.957 30.681 28.738 -0.023 0.000 1.325 49 Q HN 0.643 nan 8.270 nan 0.000 0.446 50 N N 0.643 119.338 118.700 -0.008 0.000 2.922 50 N HA -0.291 4.450 4.740 0.000 0.000 0.231 50 N C 0.544 176.052 175.510 -0.003 0.000 0.889 50 N CA 2.023 55.071 53.050 -0.003 0.000 1.027 50 N CB -0.889 37.595 38.487 -0.005 0.000 1.059 50 N HN 0.960 nan 8.380 nan 0.000 0.613 51 G N -1.212 107.582 108.800 -0.008 0.000 2.613 51 G HA2 -0.118 3.842 3.960 0.000 0.000 0.199 51 G HA3 -0.118 3.842 3.960 0.000 0.000 0.199 51 G C -0.362 174.529 174.900 -0.015 0.000 0.991 51 G CA 0.176 45.273 45.100 -0.006 0.000 0.756 51 G HN 0.560 nan 8.290 nan 0.000 0.515 52 E N -0.104 120.082 120.200 -0.024 0.000 2.416 52 E HA 0.604 4.954 4.350 0.000 0.000 0.273 52 E C -0.162 176.408 176.600 -0.051 0.000 0.935 52 E CA -0.747 55.634 56.400 -0.032 0.000 0.784 52 E CB 2.463 32.148 29.700 -0.024 0.000 1.301 52 E HN 0.062 nan 8.360 nan 0.000 0.454 53 V N 2.214 122.092 119.914 -0.059 0.000 2.763 53 V HA -0.024 4.096 4.120 0.000 0.000 0.306 53 V C 0.980 177.030 176.094 -0.073 0.000 1.059 53 V CA 0.296 62.546 62.300 -0.082 0.000 1.138 53 V CB 1.186 32.964 31.823 -0.076 0.000 0.940 53 V HN 0.635 nan 8.190 nan 0.000 0.489 54 V N 4.111 123.968 119.914 -0.094 0.000 2.908 54 V HA 0.253 4.373 4.120 0.000 0.000 0.240 54 V C 0.510 176.565 176.094 -0.064 0.000 1.117 54 V CA 0.983 63.241 62.300 -0.070 0.000 1.133 54 V CB -0.067 31.713 31.823 -0.071 0.000 0.857 54 V HN 1.064 nan 8.190 nan 0.000 0.478 55 R N -0.147 120.300 120.500 -0.090 0.000 2.753 55 R HA 0.485 4.825 4.340 0.000 0.000 0.272 55 R C -1.275 174.970 176.300 -0.091 0.000 1.034 55 R CA -0.806 55.254 56.100 -0.068 0.000 0.869 55 R CB 1.602 31.878 30.300 -0.041 0.000 1.264 55 R HN 0.015 nan 8.270 nan 0.000 0.481 56 K N 1.289 121.656 120.400 -0.055 0.000 2.221 56 K HA 0.687 5.007 4.320 0.000 0.000 0.243 56 K C -0.890 175.705 176.600 -0.008 0.000 0.968 56 K CA -0.750 55.510 56.287 -0.046 0.000 0.846 56 K CB 2.211 34.692 32.500 -0.032 0.000 1.141 56 K HN 0.555 nan 8.250 nan 0.000 0.434 57 V N -0.698 119.227 119.914 0.018 0.000 3.049 57 V HA 0.537 4.657 4.120 0.000 0.000 0.309 57 V C 0.571 176.694 176.094 0.048 0.000 1.148 57 V CA -0.432 61.895 62.300 0.046 0.000 0.990 57 V CB 1.433 33.310 31.823 0.090 0.000 1.039 57 V HN 0.868 nan 8.190 nan 0.000 0.430 58 G N 1.495 110.319 108.800 0.040 0.000 2.448 58 G HA2 0.340 4.300 3.960 0.000 0.000 0.218 58 G HA3 0.340 4.300 3.960 0.000 0.000 0.218 58 G C 0.547 175.473 174.900 0.044 0.000 1.135 58 G CA 0.992 46.113 45.100 0.035 0.000 0.784 58 G HN 1.755 nan 8.290 nan 0.000 0.543 59 S N -1.861 113.871 115.700 0.054 0.000 2.567 59 S HA 0.582 5.052 4.470 0.000 0.000 0.270 59 S C -1.327 173.310 174.600 0.062 0.000 1.152 59 S CA -0.247 57.985 58.200 0.054 0.000 0.835 59 S CB 1.915 65.134 63.200 0.032 0.000 1.115 59 S HN 1.114 nan 8.310 nan 0.000 0.459 60 V N -1.281 118.658 119.914 0.043 0.000 2.817 60 V HA 0.792 4.912 4.120 0.000 0.000 0.303 60 V C -0.949 175.113 176.094 -0.053 0.000 1.151 60 V CA -0.809 61.492 62.300 0.001 0.000 0.929 60 V CB 1.107 32.923 31.823 -0.011 0.000 1.030 60 V HN 0.912 nan 8.190 nan 0.000 0.427 61 V N 5.724 125.602 119.914 -0.059 0.000 2.383 61 V HA 0.525 4.645 4.120 0.000 0.000 0.275 61 V C 0.066 176.094 176.094 -0.110 0.000 1.036 61 V CA -0.183 62.080 62.300 -0.061 0.000 0.889 61 V CB 1.267 33.069 31.823 -0.035 0.000 0.985 61 V HN 0.779 nan 8.190 nan 0.000 0.459 62 I N 5.403 125.895 120.570 -0.130 0.000 2.441 62 I HA 0.490 4.660 4.170 0.000 0.000 0.295 62 I C 0.363 176.423 176.117 -0.095 0.000 0.994 62 I CA -0.817 60.380 61.300 -0.172 0.000 1.144 62 I CB 1.519 39.362 38.000 -0.261 0.000 1.314 62 I HN 0.404 nan 8.210 nan 0.000 0.445 63 R N 3.679 124.127 120.500 -0.085 0.000 2.347 63 R HA 0.133 4.473 4.340 0.000 0.000 0.304 63 R C 1.144 177.419 176.300 -0.042 0.000 1.072 63 R CA -0.008 56.064 56.100 -0.047 0.000 0.980 63 R CB 1.070 31.342 30.300 -0.045 0.000 0.986 63 R HN 0.942 nan 8.270 nan 0.000 0.448 64 G N 2.361 111.156 108.800 -0.008 0.000 2.470 64 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 64 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 64 G C 1.089 175.984 174.900 -0.008 0.000 1.121 64 G CA 0.226 45.326 45.100 0.000 0.000 0.766 64 G HN 0.615 nan 8.290 nan 0.000 0.553 65 D N 0.867 121.259 120.400 -0.013 0.000 2.158 65 D HA -0.141 4.499 4.640 0.000 0.000 0.197 65 D C 2.388 178.675 176.300 -0.022 0.000 0.995 65 D CA 1.765 55.756 54.000 -0.016 0.000 0.846 65 D CB -0.049 40.737 40.800 -0.024 0.000 0.941 65 D HN 0.443 nan 8.370 nan 0.000 0.456 66 T N -1.689 112.844 114.554 -0.035 0.000 3.188 66 T HA 0.229 4.579 4.350 0.000 0.000 0.250 66 T C 0.620 175.286 174.700 -0.056 0.000 1.077 66 T CA -0.422 61.653 62.100 -0.041 0.000 0.967 66 T CB 0.379 69.218 68.868 -0.048 0.000 1.006 66 T HN -0.214 nan 8.240 nan 0.000 0.552 67 V N 1.894 121.776 119.914 -0.054 0.000 2.432 67 V HA 0.254 4.374 4.120 0.000 0.000 0.275 67 V C 1.250 177.314 176.094 -0.050 0.000 1.043 67 V CA -0.465 61.791 62.300 -0.074 0.000 0.925 67 V CB 1.489 33.274 31.823 -0.064 0.000 0.985 67 V HN 0.204 nan 8.190 nan 0.000 0.466 68 V N 4.772 124.634 119.914 -0.086 0.000 2.672 68 V HA 0.245 4.365 4.120 0.000 0.000 0.242 68 V C 0.236 176.394 176.094 0.106 0.000 1.059 68 V CA 1.118 63.414 62.300 -0.006 0.000 1.081 68 V CB -0.029 31.791 31.823 -0.006 0.000 0.752 68 V HN 0.862 nan 8.190 nan 0.000 0.472 69 F N -2.471 117.480 119.950 0.001 0.000 2.770 69 F HA 0.778 5.305 4.527 -0.000 0.000 0.313 69 F C -1.625 174.174 175.800 -0.002 0.000 1.154 69 F CA -1.577 56.420 58.000 -0.004 0.000 0.923 69 F CB 1.134 40.133 39.000 -0.002 0.000 1.301 69 F HN -0.328 nan 8.300 nan 0.000 0.449 70 V N 2.045 122.203 119.914 0.406 0.000 2.709 70 V HA 0.858 4.978 4.120 0.000 0.000 0.308 70 V C -0.857 175.416 176.094 0.299 0.000 1.062 70 V CA -0.080 62.376 62.300 0.260 0.000 0.901 70 V CB 1.805 33.676 31.823 0.080 0.000 1.003 70 V HN 1.256 nan 8.190 nan 0.000 0.425 71 S N 4.080 119.934 115.700 0.257 0.000 2.550 71 S HA 0.735 5.205 4.470 0.000 0.000 0.270 71 S C -3.352 171.312 174.600 0.106 0.000 1.145 71 S CA -1.431 56.857 58.200 0.147 0.000 0.852 71 S CB 2.710 65.978 63.200 0.114 0.000 1.119 71 S HN 0.518 nan 8.310 nan 0.000 0.465 72 P HA 0.382 nan 4.420 nan 0.000 0.275 72 P C 0.204 177.535 177.300 0.051 0.000 1.227 72 P CA -0.048 63.081 63.100 0.049 0.000 0.781 72 P CB 0.697 32.415 31.700 0.030 0.000 0.906 73 A N 0.000 122.850 122.820 0.050 0.000 0.000 73 A HA 0.000 4.320 4.320 0.000 0.000 0.000 73 A CA 0.000 52.064 52.037 0.046 0.000 0.000 73 A CB 0.000 19.024 19.000 0.041 0.000 0.000 73 A HN 0.000 nan 8.150 nan 0.000 0.000