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 3m4g_1_I DATA FIRST_RESID 2 DATA SEQUENCE SKGHSLQDPY LNTLRKERVP VSIYLVNGIK LQGQIESFDQ FVILLKNTVS DATA SEQUENCE QMVYKAAIST VVPSRPVRLP S 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 S HA 0.000 nan 4.470 nan 0.000 0.000 2 S C 0.000 174.587 174.600 -0.022 0.000 0.000 2 S CA 0.000 58.188 58.200 -0.020 0.000 0.000 2 S CB 0.000 63.190 63.200 -0.017 0.000 0.000 3 K N 1.686 122.070 120.400 -0.028 0.000 2.379 3 K HA 0.366 4.687 4.320 0.001 0.000 0.194 3 K C 1.690 178.269 176.600 -0.034 0.000 1.031 3 K CA 0.488 56.761 56.287 -0.023 0.000 1.037 3 K CB -0.132 32.356 32.500 -0.019 0.000 0.824 3 K HN 0.864 nan 8.250 nan 0.000 0.516 4 G N 1.989 110.745 108.800 -0.073 0.000 2.684 4 G HA2 -0.350 3.610 3.960 0.001 0.000 0.332 4 G HA3 -0.350 3.610 3.960 0.001 0.000 0.332 4 G C 0.310 175.116 174.900 -0.156 0.000 1.306 4 G CA 0.601 45.613 45.100 -0.146 0.000 1.002 4 G HN 0.463 nan 8.290 nan 0.000 0.545 5 H N 1.641 120.711 119.070 -0.000 0.000 2.538 5 H HA 0.244 4.801 4.556 0.001 0.000 0.286 5 H C 2.657 177.994 175.328 0.014 0.000 1.035 5 H CA 1.120 57.171 56.048 0.006 0.000 1.169 5 H CB -0.209 29.566 29.762 0.022 0.000 1.417 5 H HN 0.542 nan 8.280 nan 0.000 0.567 6 S N -0.030 115.726 115.700 0.095 0.000 2.500 6 S HA -0.110 4.361 4.470 0.001 0.000 0.239 6 S C 1.845 176.482 174.600 0.062 0.000 0.989 6 S CA 0.808 59.049 58.200 0.070 0.000 0.951 6 S CB -0.061 63.161 63.200 0.038 0.000 0.759 6 S HN 0.301 nan 8.310 nan 0.000 0.523 7 L N 0.381 121.637 121.223 0.055 0.000 2.515 7 L HA 0.383 4.723 4.340 0.001 0.000 0.202 7 L C 2.468 179.369 176.870 0.052 0.000 1.056 7 L CA 1.064 55.927 54.840 0.039 0.000 0.847 7 L CB -0.957 41.097 42.059 -0.009 0.000 1.131 7 L HN 0.299 nan 8.230 nan 0.000 0.484 8 Q N -0.217 119.612 119.800 0.048 0.000 2.096 8 Q HA -0.239 4.102 4.340 0.001 0.000 0.204 8 Q C 1.427 177.433 176.000 0.010 0.000 0.982 8 Q CA 2.361 58.181 55.803 0.029 0.000 0.850 8 Q CB 0.005 28.790 28.738 0.080 0.000 0.901 8 Q HN 0.552 nan 8.270 nan 0.000 0.422 9 D N -0.049 120.386 120.400 0.058 0.000 2.084 9 D HA -0.100 4.541 4.640 0.001 0.000 0.196 9 D C -0.803 175.547 176.300 0.082 0.000 0.985 9 D CA 1.309 55.355 54.000 0.078 0.000 0.826 9 D CB -1.537 39.342 40.800 0.132 0.000 0.978 9 D HN 0.335 nan 8.370 nan 0.000 0.456 10 P HA -0.149 nan 4.420 nan 0.000 0.215 10 P C 1.426 178.764 177.300 0.063 0.000 1.153 10 P CA 1.010 64.158 63.100 0.080 0.000 0.853 10 P CB -0.131 31.617 31.700 0.079 0.000 0.788 11 Y N 0.332 120.599 120.300 -0.055 0.000 2.097 11 Y HA -0.204 4.346 4.550 0.001 0.000 0.282 11 Y C 2.174 177.992 175.900 -0.136 0.000 1.152 11 Y CA 1.633 59.687 58.100 -0.078 0.000 1.136 11 Y CB -1.011 37.403 38.460 -0.077 0.000 0.975 11 Y HN -0.233 nan 8.280 nan 0.000 0.498 12 L N -0.163 121.009 121.223 -0.085 0.000 2.046 12 L HA -0.244 4.096 4.340 0.001 0.000 0.208 12 L C 2.255 178.959 176.870 -0.277 0.000 1.077 12 L CA 1.772 56.384 54.840 -0.380 0.000 0.747 12 L CB -0.747 40.711 42.059 -1.001 0.000 0.896 12 L HN 0.263 nan 8.230 nan 0.000 0.432 13 N N -0.575 118.070 118.700 -0.091 0.000 2.166 13 N HA -0.169 4.572 4.740 0.001 0.000 0.186 13 N C 1.686 177.219 175.510 0.038 0.000 1.019 13 N CA 1.735 54.887 53.050 0.170 0.000 0.856 13 N CB 0.021 38.646 38.487 0.229 0.000 0.993 13 N HN 0.143 nan 8.380 nan 0.000 0.426 14 T N 0.442 114.967 114.554 -0.047 0.000 2.737 14 T HA -0.040 4.311 4.350 0.001 0.000 0.265 14 T C 1.813 176.442 174.700 -0.118 0.000 1.038 14 T CA 0.863 62.912 62.100 -0.086 0.000 1.144 14 T CB -0.254 68.536 68.868 -0.130 0.000 0.866 14 T HN 0.181 nan 8.240 nan 0.000 0.434 15 L N 0.470 121.580 121.223 -0.190 0.000 2.131 15 L HA -0.090 4.250 4.340 0.001 0.000 0.210 15 L C 2.805 179.632 176.870 -0.072 0.000 1.092 15 L CA 1.260 56.000 54.840 -0.167 0.000 0.759 15 L CB -0.455 41.476 42.059 -0.214 0.000 0.903 15 L HN 0.178 nan 8.230 nan 0.000 0.435 16 R N 0.704 121.190 120.500 -0.024 0.000 2.056 16 R HA -0.128 4.213 4.340 0.001 0.000 0.227 16 R C 2.346 178.656 176.300 0.016 0.000 1.149 16 R CA 1.221 57.341 56.100 0.033 0.000 0.937 16 R CB -0.034 30.344 30.300 0.131 0.000 0.835 16 R HN 0.191 nan 8.270 nan 0.000 0.430 17 K N 0.428 120.838 120.400 0.017 0.000 2.089 17 K HA -0.177 4.143 4.320 0.001 0.000 0.210 17 K C 1.669 178.263 176.600 -0.009 0.000 1.048 17 K CA 1.913 58.204 56.287 0.005 0.000 0.926 17 K CB -0.077 32.425 32.500 0.005 0.000 0.714 17 K HN 0.425 nan 8.250 nan 0.000 0.448 18 E N 0.487 120.674 120.200 -0.022 0.000 2.489 18 E HA 0.029 4.380 4.350 0.001 0.000 0.193 18 E C -0.393 176.191 176.600 -0.026 0.000 1.057 18 E CA -0.101 56.282 56.400 -0.028 0.000 0.866 18 E CB 0.191 29.866 29.700 -0.042 0.000 0.916 18 E HN 0.206 nan 8.360 nan 0.000 0.500 19 R N 0.310 120.798 120.500 -0.021 0.000 3.416 19 R HA -0.145 4.195 4.340 0.001 0.000 0.263 19 R C -0.492 175.794 176.300 -0.023 0.000 1.053 19 R CA 0.178 56.268 56.100 -0.017 0.000 0.705 19 R CB -2.355 27.938 30.300 -0.011 0.000 1.124 19 R HN -0.034 nan 8.270 nan 0.000 0.444 20 V N 1.302 121.194 119.914 -0.037 0.000 2.508 20 V HA 0.157 4.278 4.120 0.001 0.000 0.281 20 V C -1.491 174.585 176.094 -0.030 0.000 1.041 20 V CA -1.411 60.865 62.300 -0.040 0.000 1.016 20 V CB 0.990 32.772 31.823 -0.067 0.000 0.984 20 V HN 0.028 nan 8.190 nan 0.000 0.478 21 P HA 0.228 nan 4.420 nan 0.000 0.267 21 P C -0.572 176.723 177.300 -0.008 0.000 1.205 21 P CA 0.239 63.331 63.100 -0.012 0.000 0.765 21 P CB 0.773 32.468 31.700 -0.008 0.000 0.828 22 V N 0.426 120.338 119.914 -0.004 0.000 3.102 22 V HA 0.749 4.869 4.120 0.001 0.000 0.312 22 V C -0.618 175.480 176.094 0.007 0.000 1.135 22 V CA -0.807 61.500 62.300 0.012 0.000 1.022 22 V CB 2.399 34.232 31.823 0.016 0.000 1.056 22 V HN 0.314 nan 8.190 nan 0.000 0.436 23 S N 2.896 118.615 115.700 0.031 0.000 2.454 23 S HA 0.739 5.209 4.470 0.001 0.000 0.306 23 S C -0.454 174.143 174.600 -0.005 0.000 1.100 23 S CA -0.406 57.774 58.200 -0.033 0.000 1.087 23 S CB 1.025 64.210 63.200 -0.024 0.000 1.019 23 S HN 0.682 nan 8.310 nan 0.000 0.480 24 I N 3.363 123.876 120.570 -0.095 0.000 2.362 24 I HA 0.319 4.489 4.170 0.001 0.000 0.289 24 I C -1.239 174.809 176.117 -0.114 0.000 0.994 24 I CA -0.663 60.630 61.300 -0.013 0.000 1.158 24 I CB 0.955 38.959 38.000 0.006 0.000 1.315 24 I HN 0.578 nan 8.210 nan 0.000 0.451 25 Y N 6.362 126.675 120.300 0.022 0.000 2.326 25 Y HA 0.428 4.979 4.550 0.000 0.000 0.337 25 Y C 0.212 176.126 175.900 0.023 0.000 1.023 25 Y CA -0.431 57.681 58.100 0.020 0.000 1.143 25 Y CB 0.984 39.453 38.460 0.016 0.000 1.183 25 Y HN 0.315 nan 8.280 nan 0.000 0.485 26 L N 3.335 124.632 121.223 0.123 0.000 2.357 26 L HA 0.206 4.546 4.340 0.001 0.000 0.273 26 L C 1.191 178.119 176.870 0.097 0.000 1.080 26 L CA -0.627 54.268 54.840 0.092 0.000 0.803 26 L CB 1.120 43.213 42.059 0.057 0.000 1.174 26 L HN 0.542 nan 8.230 nan 0.000 0.443 27 V N 1.571 121.531 119.914 0.077 0.000 2.453 27 V HA -0.280 3.840 4.120 0.001 0.000 0.252 27 V C 1.839 177.965 176.094 0.053 0.000 1.068 27 V CA 2.131 64.467 62.300 0.061 0.000 1.070 27 V CB -0.891 30.960 31.823 0.048 0.000 0.664 27 V HN 1.022 nan 8.190 nan 0.000 0.461 28 N N 0.378 119.108 118.700 0.050 0.000 2.434 28 N HA 0.180 4.921 4.740 0.001 0.000 0.196 28 N C 1.251 176.789 175.510 0.046 0.000 1.183 28 N CA 0.946 54.020 53.050 0.040 0.000 0.849 28 N CB 0.333 38.838 38.487 0.031 0.000 0.992 28 N HN 0.438 nan 8.380 nan 0.000 0.460 29 G N -0.639 108.202 108.800 0.067 0.000 2.253 29 G HA2 -0.248 3.713 3.960 0.001 0.000 0.251 29 G HA3 -0.248 3.713 3.960 0.001 0.000 0.251 29 G C -0.063 174.882 174.900 0.075 0.000 0.998 29 G CA 0.183 45.333 45.100 0.084 0.000 0.621 29 G HN 0.301 nan 8.290 nan 0.000 0.524 30 I N 1.295 121.889 120.570 0.039 0.000 2.754 30 I HA 0.315 4.486 4.170 0.001 0.000 0.285 30 I C 0.715 176.793 176.117 -0.065 0.000 1.166 30 I CA 0.043 61.341 61.300 -0.002 0.000 1.417 30 I CB 1.332 39.331 38.000 -0.003 0.000 1.382 30 I HN 0.291 nan 8.210 nan 0.000 0.588 31 K N 7.103 127.419 120.400 -0.140 0.000 2.394 31 K HA 0.563 4.883 4.320 0.001 0.000 0.260 31 K C -1.472 174.996 176.600 -0.219 0.000 0.967 31 K CA -0.566 55.523 56.287 -0.331 0.000 0.855 31 K CB 1.040 33.247 32.500 -0.489 0.000 1.101 31 K HN 0.489 nan 8.250 nan 0.000 0.433 32 L N 3.421 124.524 121.223 -0.200 0.000 2.334 32 L HA 0.458 4.798 4.340 0.001 0.000 0.275 32 L C -0.090 176.708 176.870 -0.120 0.000 1.036 32 L CA -0.920 53.851 54.840 -0.115 0.000 0.807 32 L CB 1.728 43.748 42.059 -0.064 0.000 1.231 32 L HN 0.636 nan 8.230 nan 0.000 0.438 33 Q N 0.692 120.447 119.800 -0.076 0.000 2.423 33 Q HA 0.800 5.141 4.340 0.001 0.000 0.278 33 Q C -0.312 175.669 176.000 -0.032 0.000 1.097 33 Q CA -0.660 55.109 55.803 -0.056 0.000 0.809 33 Q CB 3.110 31.817 28.738 -0.052 0.000 1.391 33 Q HN 0.875 nan 8.270 nan 0.000 0.428 34 G N 0.647 109.434 108.800 -0.022 0.000 2.373 34 G HA2 0.045 4.006 3.960 0.001 0.000 0.250 34 G HA3 0.045 4.006 3.960 0.001 0.000 0.250 34 G C -1.842 173.053 174.900 -0.009 0.000 1.304 34 G CA -0.778 44.314 45.100 -0.013 0.000 0.948 34 G HN 0.414 nan 8.290 nan 0.000 0.474 35 Q N -0.426 119.371 119.800 -0.005 0.000 2.375 35 Q HA 0.578 4.919 4.340 0.001 0.000 0.271 35 Q C -0.554 175.450 176.000 0.006 0.000 1.074 35 Q CA -0.887 54.914 55.803 -0.003 0.000 0.808 35 Q CB 2.900 31.636 28.738 -0.004 0.000 1.327 35 Q HN 0.499 nan 8.270 nan 0.000 0.441 36 I N 2.320 122.896 120.570 0.010 0.000 2.389 36 I HA -0.050 4.120 4.170 0.001 0.000 0.295 36 I C 1.383 177.535 176.117 0.057 0.000 1.117 36 I CA 0.398 61.720 61.300 0.036 0.000 1.317 36 I CB 0.171 38.189 38.000 0.030 0.000 1.431 36 I HN 0.830 nan 8.210 nan 0.000 0.521 37 E N 3.921 124.150 120.200 0.049 0.000 2.158 37 E HA -0.074 4.276 4.350 0.001 0.000 0.191 37 E C 0.588 177.221 176.600 0.055 0.000 0.982 37 E CA 0.469 56.892 56.400 0.039 0.000 0.823 37 E CB 0.506 30.216 29.700 0.018 0.000 0.766 37 E HN 0.622 nan 8.360 nan 0.000 0.468 38 S N -2.043 113.712 115.700 0.092 0.000 2.643 38 S HA 0.510 4.981 4.470 0.001 0.000 0.266 38 S C -1.998 172.714 174.600 0.188 0.000 1.130 38 S CA -0.572 57.673 58.200 0.075 0.000 0.817 38 S CB 0.714 63.893 63.200 -0.035 0.000 1.107 38 S HN 0.245 nan 8.310 nan 0.000 0.471 39 F N 0.573 120.495 119.950 -0.046 0.000 2.769 39 F HA 0.759 5.287 4.527 0.001 0.000 0.313 39 F C -1.241 174.514 175.800 -0.075 0.000 1.146 39 F CA -0.721 57.245 58.000 -0.056 0.000 0.934 39 F CB 0.399 39.368 39.000 -0.052 0.000 1.283 39 F HN 0.671 nan 8.300 nan 0.000 0.443 40 D N -0.365 120.046 120.400 0.018 0.000 3.076 40 D HA 0.203 4.843 4.640 0.001 0.000 0.301 40 D C 0.547 176.816 176.300 -0.052 0.000 1.260 40 D CA -0.251 53.687 54.000 -0.103 0.000 1.027 40 D CB 0.400 41.138 40.800 -0.104 0.000 1.370 40 D HN 0.714 nan 8.370 nan 0.000 0.602 41 Q N -1.399 118.256 119.800 -0.241 0.000 2.181 41 Q HA -0.105 4.235 4.340 0.001 0.000 0.205 41 Q C 0.733 176.457 176.000 -0.459 0.000 0.980 41 Q CA 1.694 57.230 55.803 -0.445 0.000 0.862 41 Q CB -0.111 28.167 28.738 -0.768 0.000 0.905 41 Q HN 0.513 nan 8.270 nan 0.000 0.429 42 F N -1.322 118.673 119.950 0.075 0.000 2.680 42 F HA 0.177 4.704 4.527 0.001 0.000 0.290 42 F C 0.586 176.397 175.800 0.018 0.000 1.114 42 F CA -0.235 57.814 58.000 0.081 0.000 1.333 42 F CB 0.672 39.730 39.000 0.097 0.000 1.091 42 F HN -0.077 nan 8.300 nan 0.000 0.606 43 V N -1.468 118.511 119.914 0.108 0.000 3.130 43 V HA 0.666 4.786 4.120 0.001 0.000 0.310 43 V C -0.837 175.275 176.094 0.030 0.000 1.158 43 V CA -1.388 60.884 62.300 -0.046 0.000 1.029 43 V CB 2.791 34.457 31.823 -0.262 0.000 1.057 43 V HN -0.012 nan 8.190 nan 0.000 0.436 44 I N 2.118 122.692 120.570 0.007 0.000 2.498 44 I HA 0.474 4.645 4.170 0.001 0.000 0.290 44 I C -1.292 174.837 176.117 0.020 0.000 1.032 44 I CA -0.730 60.608 61.300 0.064 0.000 1.073 44 I CB 2.074 40.108 38.000 0.055 0.000 1.251 44 I HN 0.476 nan 8.210 nan 0.000 0.426 45 L N 6.817 128.064 121.223 0.040 0.000 2.259 45 L HA 0.340 4.681 4.340 0.001 0.000 0.288 45 L C -0.491 176.393 176.870 0.023 0.000 1.051 45 L CA -0.121 54.728 54.840 0.015 0.000 0.824 45 L CB 0.750 42.815 42.059 0.009 0.000 1.206 45 L HN 0.372 nan 8.230 nan 0.000 0.429 46 L N 4.634 125.864 121.223 0.011 0.000 2.265 46 L HA 0.391 4.732 4.340 0.001 0.000 0.289 46 L C 0.062 176.935 176.870 0.004 0.000 1.033 46 L CA -0.130 54.716 54.840 0.009 0.000 0.814 46 L CB 0.762 42.823 42.059 0.003 0.000 1.203 46 L HN 0.486 nan 8.230 nan 0.000 0.423 47 K N 4.223 124.625 120.400 0.004 0.000 2.262 47 K HA 0.296 4.617 4.320 0.001 0.000 0.282 47 K C -0.522 176.076 176.600 -0.002 0.000 1.066 47 K CA -0.150 56.138 56.287 0.001 0.000 0.901 47 K CB 0.712 33.213 32.500 0.003 0.000 1.089 47 K HN 0.832 nan 8.250 nan 0.000 0.476 48 N N 0.998 119.695 118.700 -0.004 0.000 2.562 48 N HA 0.237 4.977 4.740 0.001 0.000 0.176 48 N C -1.409 174.098 175.510 -0.004 0.000 1.694 48 N CA -0.298 52.748 53.050 -0.006 0.000 1.152 48 N CB 1.349 39.830 38.487 -0.009 0.000 1.865 48 N HN 0.388 nan 8.380 nan 0.000 0.301 49 T N 0.457 115.008 114.554 -0.005 0.000 3.150 49 T HA 0.610 4.961 4.350 0.001 0.000 0.383 49 T C -0.015 174.683 174.700 -0.002 0.000 1.313 49 T CA -0.522 61.576 62.100 -0.003 0.000 1.235 49 T CB -0.431 68.435 68.868 -0.003 0.000 1.088 49 T HN 0.331 nan 8.240 nan 0.000 0.556 50 V N -0.378 119.536 119.914 -0.001 0.000 5.412 50 V HA 0.759 4.879 4.120 0.001 0.000 0.289 50 V C 0.566 176.660 176.094 -0.000 0.000 1.523 50 V CA -0.939 61.360 62.300 -0.001 0.000 0.771 50 V CB 0.668 32.491 31.823 -0.000 0.000 1.379 50 V HN 0.571 nan 8.190 nan 0.000 0.431 51 S N 1.986 117.686 115.700 0.000 0.000 2.414 51 S HA 0.306 4.776 4.470 0.001 0.000 0.290 51 S C -0.107 174.494 174.600 0.001 0.000 1.160 51 S CA -0.401 57.799 58.200 0.000 0.000 1.069 51 S CB -1.058 62.141 63.200 -0.001 0.000 1.012 51 S HN 0.854 nan 8.310 nan 0.000 0.510 52 Q N 4.563 124.364 119.800 0.002 0.000 2.266 52 Q HA 0.543 4.883 4.340 0.001 0.000 0.261 52 Q C -0.627 175.371 176.000 -0.003 0.000 0.985 52 Q CA -0.940 54.866 55.803 0.005 0.000 0.873 52 Q CB 1.456 30.199 28.738 0.009 0.000 1.306 52 Q HN 0.692 nan 8.270 nan 0.000 0.447 53 M N 3.220 122.815 119.600 -0.008 0.000 2.144 53 M HA 0.355 4.836 4.480 0.001 0.000 0.356 53 M C -1.622 174.648 176.300 -0.050 0.000 1.217 53 M CA -0.725 54.544 55.300 -0.052 0.000 1.087 53 M CB 1.207 33.753 32.600 -0.090 0.000 1.609 53 M HN 0.613 nan 8.290 nan 0.000 0.467 54 V N 6.115 125.991 119.914 -0.064 0.000 2.417 54 V HA 0.293 4.414 4.120 0.001 0.000 0.291 54 V C -0.984 175.077 176.094 -0.055 0.000 1.024 54 V CA -0.643 61.657 62.300 -0.000 0.000 0.861 54 V CB 1.188 33.029 31.823 0.030 0.000 0.985 54 V HN 0.671 nan 8.190 nan 0.000 0.436 55 Y N 3.623 123.962 120.300 0.065 0.000 2.402 55 Y HA 0.149 4.699 4.550 0.001 0.000 0.333 55 Y C 1.507 177.459 175.900 0.087 0.000 1.076 55 Y CA -0.003 58.148 58.100 0.085 0.000 1.299 55 Y CB 0.749 39.250 38.460 0.068 0.000 1.197 55 Y HN 0.580 nan 8.280 nan 0.000 0.517 56 K N 2.473 122.998 120.400 0.209 0.000 2.152 56 K HA -0.185 4.136 4.320 0.001 0.000 0.206 56 K C 1.989 178.685 176.600 0.161 0.000 1.048 56 K CA 1.234 57.615 56.287 0.158 0.000 0.933 56 K CB -0.059 32.524 32.500 0.138 0.000 0.721 56 K HN 0.815 nan 8.250 nan 0.000 0.447 57 A N 0.706 123.648 122.820 0.204 0.000 2.121 57 A HA -0.023 4.297 4.320 0.001 0.000 0.218 57 A C 1.988 179.639 177.584 0.112 0.000 1.154 57 A CA 1.592 53.718 52.037 0.148 0.000 0.679 57 A CB -0.329 18.758 19.000 0.144 0.000 0.795 57 A HN 0.302 nan 8.150 nan 0.000 0.458 58 A N -0.883 122.016 122.820 0.132 0.000 2.348 58 A HA 0.499 4.819 4.320 0.001 0.000 0.224 58 A C 0.547 178.186 177.584 0.092 0.000 1.227 58 A CA -0.260 51.837 52.037 0.099 0.000 0.885 58 A CB -0.134 18.930 19.000 0.106 0.000 0.933 58 A HN 0.389 nan 8.150 nan 0.000 0.506 59 I N 0.892 121.519 120.570 0.095 0.000 2.396 59 I HA 0.135 4.306 4.170 0.001 0.000 0.292 59 I C 1.596 177.758 176.117 0.075 0.000 0.999 59 I CA -0.108 61.243 61.300 0.086 0.000 1.310 59 I CB 1.949 39.997 38.000 0.081 0.000 1.404 59 I HN 0.336 nan 8.210 nan 0.000 0.496 60 S N 3.105 118.857 115.700 0.086 0.000 2.355 60 S HA 0.084 4.555 4.470 0.001 0.000 0.216 60 S C 0.769 175.400 174.600 0.052 0.000 1.037 60 S CA 0.538 58.777 58.200 0.064 0.000 0.955 60 S CB 0.045 63.284 63.200 0.066 0.000 0.877 60 S HN 0.749 nan 8.310 nan 0.000 0.488 61 T N -0.798 113.812 114.554 0.093 0.000 2.900 61 T HA 0.724 5.074 4.350 0.001 0.000 0.303 61 T C -1.247 173.542 174.700 0.147 0.000 1.142 61 T CA -0.815 61.329 62.100 0.073 0.000 1.007 61 T CB 1.890 70.760 68.868 0.003 0.000 1.156 61 T HN 0.132 nan 8.240 nan 0.000 0.490 62 V N 2.138 122.117 119.914 0.109 0.000 2.444 62 V HA 0.580 4.701 4.120 0.001 0.000 0.294 62 V C -0.554 175.646 176.094 0.175 0.000 1.022 62 V CA -0.739 61.653 62.300 0.153 0.000 0.850 62 V CB 1.660 33.569 31.823 0.144 0.000 0.992 62 V HN 0.895 nan 8.190 nan 0.000 0.426 63 V N 7.047 127.076 119.914 0.193 0.000 2.305 63 V HA 0.355 4.476 4.120 0.001 0.000 0.275 63 V C -2.381 173.790 176.094 0.127 0.000 1.020 63 V CA -1.892 60.508 62.300 0.167 0.000 0.811 63 V CB 1.361 33.303 31.823 0.199 0.000 1.031 63 V HN 0.702 nan 8.190 nan 0.000 0.439 64 P HA 0.098 nan 4.420 nan 0.000 0.269 64 P C 0.991 178.314 177.300 0.038 0.000 1.209 64 P CA 0.054 63.177 63.100 0.039 0.000 0.776 64 P CB 0.664 32.359 31.700 -0.007 0.000 0.876 65 S N 1.387 117.099 115.700 0.020 0.000 2.561 65 S HA -0.003 4.467 4.470 0.001 0.000 0.225 65 S C 0.564 175.172 174.600 0.014 0.000 0.977 65 S CA 0.140 58.353 58.200 0.021 0.000 0.926 65 S CB -0.548 62.660 63.200 0.013 0.000 0.769 65 S HN 0.564 nan 8.310 nan 0.000 0.533 66 R N -0.930 119.573 120.500 0.005 0.000 2.710 66 R HA 0.715 5.055 4.340 0.001 0.000 0.270 66 R C -3.674 172.625 176.300 -0.002 0.000 1.021 66 R CA -2.035 54.066 56.100 0.002 0.000 0.889 66 R CB -1.087 29.211 30.300 -0.005 0.000 1.243 66 R HN -0.144 nan 8.270 nan 0.000 0.464 67 P HA 0.057 nan 4.420 nan 0.000 0.266 67 P C -0.890 176.403 177.300 -0.013 0.000 1.186 67 P CA -0.297 62.806 63.100 0.005 0.000 0.767 67 P CB 0.428 32.131 31.700 0.005 0.000 0.820 68 V N 3.516 123.424 119.914 -0.010 0.000 2.638 68 V HA 0.345 4.465 4.120 0.001 0.000 0.306 68 V C -0.204 175.877 176.094 -0.022 0.000 1.052 68 V CA -0.841 61.429 62.300 -0.049 0.000 0.885 68 V CB 2.016 33.754 31.823 -0.141 0.000 0.999 68 V HN 0.467 nan 8.190 nan 0.000 0.424 69 R N 4.984 125.465 120.500 -0.032 0.000 2.265 69 R HA 0.644 4.984 4.340 0.001 0.000 0.314 69 R C -0.933 175.361 176.300 -0.011 0.000 1.053 69 R CA -0.263 55.829 56.100 -0.012 0.000 0.931 69 R CB 0.089 30.380 30.300 -0.015 0.000 1.024 69 R HN 0.579 nan 8.270 nan 0.000 0.457 70 L N 4.516 125.749 121.223 0.018 0.000 2.296 70 L HA 0.484 4.825 4.340 0.001 0.000 0.286 70 L C -1.759 175.126 176.870 0.025 0.000 1.023 70 L CA -2.236 52.623 54.840 0.033 0.000 0.812 70 L CB 1.578 43.681 42.059 0.073 0.000 1.223 70 L HN 0.460 nan 8.230 nan 0.000 0.421 71 P HA 0.173 nan 4.420 nan 0.000 0.271 71 P C -0.451 176.863 177.300 0.023 0.000 1.216 71 P CA -0.094 63.017 63.100 0.018 0.000 0.771 71 P CB 1.227 32.938 31.700 0.018 0.000 0.864 72 S N 0.000 115.711 115.700 0.018 0.000 0.000 72 S HA 0.000 4.470 4.470 0.001 0.000 0.000 72 S CA 0.000 58.211 58.200 0.018 0.000 0.000 72 S CB 0.000 63.209 63.200 0.015 0.000 0.000 72 S HN 0.000 nan 8.310 nan 0.000 0.000