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 1wwj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSPFKKTYVL KLYVAGNTPN SVRALKMLKN ILEQEFQGVY ALKVIDVLKN DATA SEQUENCE PQLAEEDKIL ATPTLAKILP PPVRKIIGDL SDREKVLIGL DLLYDEIRE 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 0.000 176.279 176.300 -0.035 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 S N 5.184 120.864 115.700 -0.033 0.000 2.409 2 S HA 0.586 5.056 4.470 -0.000 0.000 0.308 2 S C -2.192 172.367 174.600 -0.069 0.000 1.080 2 S CA -0.957 57.226 58.200 -0.027 0.000 1.081 2 S CB 0.580 63.779 63.200 -0.002 0.000 1.009 2 S HN 0.467 nan 8.310 nan 0.000 0.502 3 P HA 0.109 nan 4.420 nan 0.000 0.268 3 P C -0.285 176.895 177.300 -0.201 0.000 1.208 3 P CA 0.115 63.019 63.100 -0.326 0.000 0.777 3 P CB -0.051 31.361 31.700 -0.480 0.000 0.875 4 F N -2.090 117.831 119.950 -0.049 0.000 3.058 4 F HA -0.213 4.314 4.527 -0.000 0.000 0.295 4 F C 0.623 176.385 175.800 -0.063 0.000 0.875 4 F CA 0.807 58.776 58.000 -0.052 0.000 1.150 4 F CB -1.605 37.374 39.000 -0.036 0.000 1.175 4 F HN 0.383 nan 8.300 nan 0.000 0.599 5 K N 0.904 121.301 120.400 -0.006 0.000 2.468 5 K HA 0.458 4.778 4.320 -0.000 0.000 0.252 5 K C -0.468 176.031 176.600 -0.168 0.000 0.932 5 K CA -1.082 55.175 56.287 -0.050 0.000 0.794 5 K CB 1.404 33.883 32.500 -0.035 0.000 1.241 5 K HN -0.163 nan 8.250 nan 0.000 0.428 6 K N 1.866 122.118 120.400 -0.246 0.000 2.270 6 K HA 0.286 4.606 4.320 -0.000 0.000 0.276 6 K C -0.078 176.122 176.600 -0.666 0.000 1.023 6 K CA -0.191 55.751 56.287 -0.576 0.000 0.955 6 K CB 1.539 33.575 32.500 -0.773 0.000 0.975 6 K HN 0.855 nan 8.250 nan 0.000 0.471 7 T N 0.701 114.743 114.554 -0.853 0.000 2.677 7 T HA 0.313 4.663 4.350 -0.000 0.000 0.305 7 T C -1.551 172.820 174.700 -0.548 0.000 1.569 7 T CA -0.687 61.078 62.100 -0.559 0.000 0.984 7 T CB 0.116 68.845 68.868 -0.233 0.000 1.629 7 T HN 0.377 nan 8.240 nan 0.000 0.494 8 Y N 1.447 121.623 120.300 -0.206 0.000 2.539 8 Y HA 0.466 5.016 4.550 0.000 0.000 0.352 8 Y C 0.456 176.211 175.900 -0.242 0.000 1.004 8 Y CA -0.500 57.438 58.100 -0.271 0.000 1.278 8 Y CB 0.678 38.774 38.460 -0.607 0.000 1.136 8 Y HN 0.264 nan 8.280 nan 0.000 0.528 9 V N 6.102 126.008 119.914 -0.014 0.000 2.406 9 V HA 0.099 4.218 4.120 -0.000 0.000 0.272 9 V C -0.224 175.897 176.094 0.045 0.000 1.043 9 V CA -0.750 61.547 62.300 -0.005 0.000 0.915 9 V CB 1.114 32.907 31.823 -0.050 0.000 0.988 9 V HN 0.462 nan 8.190 nan 0.000 0.466 10 L N 6.933 128.201 121.223 0.074 0.000 2.261 10 L HA 0.443 4.783 4.340 -0.000 0.000 0.289 10 L C 0.071 176.948 176.870 0.010 0.000 1.059 10 L CA 0.100 54.988 54.840 0.079 0.000 0.816 10 L CB 0.383 42.515 42.059 0.121 0.000 1.191 10 L HN 0.542 nan 8.230 nan 0.000 0.431 11 K N 6.626 127.021 120.400 -0.009 0.000 2.211 11 K HA 0.522 4.842 4.320 -0.000 0.000 0.275 11 K C -1.167 175.335 176.600 -0.165 0.000 1.024 11 K CA -0.419 55.775 56.287 -0.156 0.000 0.887 11 K CB 1.304 33.688 32.500 -0.193 0.000 1.084 11 K HN 0.571 nan 8.250 nan 0.000 0.463 12 L N 4.393 125.467 121.223 -0.249 0.000 2.305 12 L HA 0.394 4.734 4.340 -0.000 0.000 0.284 12 L C -1.042 175.687 176.870 -0.235 0.000 1.013 12 L CA -1.055 53.718 54.840 -0.111 0.000 0.819 12 L CB 0.636 42.669 42.059 -0.044 0.000 1.227 12 L HN 0.524 nan 8.230 nan 0.000 0.417 13 Y N 2.968 123.272 120.300 0.006 0.000 2.353 13 Y HA 0.467 5.016 4.550 -0.001 0.000 0.340 13 Y C 0.325 176.227 175.900 0.004 0.000 0.972 13 Y CA -0.950 57.152 58.100 0.004 0.000 1.157 13 Y CB 1.528 39.990 38.460 0.004 0.000 1.157 13 Y HN 0.321 nan 8.280 nan 0.000 0.495 14 V N -0.112 119.865 119.914 0.104 0.000 2.919 14 V HA 0.988 5.107 4.120 -0.000 0.000 0.316 14 V C -0.260 175.868 176.094 0.058 0.000 1.077 14 V CA -1.327 61.013 62.300 0.066 0.000 0.977 14 V CB 1.840 33.681 31.823 0.030 0.000 1.039 14 V HN 0.780 nan 8.190 nan 0.000 0.441 15 A N 2.321 125.166 122.820 0.043 0.000 2.654 15 A HA 0.903 5.223 4.320 -0.000 0.000 0.345 15 A C 0.697 178.294 177.584 0.022 0.000 1.368 15 A CA 0.213 52.269 52.037 0.032 0.000 0.895 15 A CB -0.564 18.453 19.000 0.029 0.000 1.143 15 A HN 2.790 nan 8.150 nan 0.000 0.490 16 G N 1.320 110.131 108.800 0.018 0.000 2.655 16 G HA2 0.074 4.033 3.960 -0.000 0.000 0.680 16 G HA3 0.074 4.033 3.960 -0.000 0.000 0.680 16 G C -0.999 173.907 174.900 0.009 0.000 1.302 16 G CA -0.410 44.698 45.100 0.012 0.000 0.872 16 G HN 1.718 nan 8.290 nan 0.000 0.540 17 N N -0.852 117.852 118.700 0.006 0.000 2.235 17 N HA 0.759 5.499 4.740 -0.000 0.000 0.293 17 N C -0.348 175.164 175.510 0.004 0.000 1.083 17 N CA 0.165 53.217 53.050 0.004 0.000 0.801 17 N CB 2.082 40.570 38.487 0.001 0.000 1.559 17 N HN 1.464 nan 8.380 nan 0.000 0.472 18 T N -2.739 111.817 114.554 0.003 0.000 2.907 18 T HA 0.519 4.869 4.350 -0.000 0.000 0.290 18 T C -2.239 172.462 174.700 0.002 0.000 1.066 18 T CA -1.670 60.432 62.100 0.003 0.000 1.012 18 T CB 2.236 71.106 68.868 0.004 0.000 1.184 18 T HN 0.074 nan 8.240 nan 0.000 0.522 19 P HA -0.071 nan 4.420 nan 0.000 0.215 19 P C 1.344 178.644 177.300 0.001 0.000 1.157 19 P CA 1.009 64.109 63.100 0.001 0.000 0.868 19 P CB 0.016 31.716 31.700 0.001 0.000 0.788 20 N N -0.848 117.853 118.700 0.001 0.000 2.188 20 N HA -0.108 4.632 4.740 -0.000 0.000 0.184 20 N C 1.848 177.359 175.510 0.002 0.000 1.018 20 N CA 1.778 54.829 53.050 0.001 0.000 0.858 20 N CB -0.927 37.562 38.487 0.002 0.000 0.989 20 N HN 0.231 nan 8.380 nan 0.000 0.426 21 S N 0.455 116.156 115.700 0.002 0.000 2.368 21 S HA -0.051 4.419 4.470 -0.000 0.000 0.224 21 S C 2.204 176.804 174.600 -0.000 0.000 1.029 21 S CA 0.942 59.143 58.200 0.002 0.000 0.988 21 S CB -0.748 62.454 63.200 0.004 0.000 0.838 21 S HN 0.016 nan 8.310 nan 0.000 0.462 22 V N 2.009 121.922 119.914 -0.001 0.000 2.295 22 V HA -0.125 3.995 4.120 -0.000 0.000 0.246 22 V C 3.061 179.154 176.094 -0.003 0.000 1.049 22 V CA 2.175 64.473 62.300 -0.003 0.000 1.024 22 V CB -0.830 30.991 31.823 -0.003 0.000 0.648 22 V HN 0.349 nan 8.190 nan 0.000 0.447 23 R N 0.270 120.769 120.500 -0.002 0.000 2.092 23 R HA -0.014 4.326 4.340 -0.000 0.000 0.231 23 R C 2.276 178.576 176.300 -0.001 0.000 1.119 23 R CA 1.533 57.632 56.100 -0.002 0.000 0.970 23 R CB -1.145 29.155 30.300 -0.001 0.000 0.864 23 R HN 0.534 nan 8.270 nan 0.000 0.440 24 A N 0.203 123.023 122.820 -0.001 0.000 1.933 24 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 24 A C 2.135 179.719 177.584 -0.000 0.000 1.175 24 A CA 1.234 53.271 52.037 0.000 0.000 0.628 24 A CB -0.551 18.450 19.000 0.002 0.000 0.814 24 A HN 0.257 nan 8.150 nan 0.000 0.444 25 L N -1.130 120.092 121.223 -0.002 0.000 2.093 25 L HA -0.157 4.182 4.340 -0.000 0.000 0.208 25 L C 2.548 179.416 176.870 -0.003 0.000 1.085 25 L CA 1.583 56.420 54.840 -0.004 0.000 0.755 25 L CB -0.351 41.703 42.059 -0.009 0.000 0.904 25 L HN 0.309 nan 8.230 nan 0.000 0.435 26 K N -0.646 119.752 120.400 -0.003 0.000 2.148 26 K HA -0.183 4.137 4.320 -0.000 0.000 0.204 26 K C 2.043 178.644 176.600 0.000 0.000 1.050 26 K CA 1.316 57.602 56.287 -0.002 0.000 0.942 26 K CB -0.087 32.411 32.500 -0.003 0.000 0.724 26 K HN 0.076 nan 8.250 nan 0.000 0.446 27 M N 0.839 120.439 119.600 0.000 0.000 2.132 27 M HA -0.090 4.390 4.480 -0.000 0.000 0.263 27 M C 1.670 177.972 176.300 0.003 0.000 1.065 27 M CA 1.461 56.762 55.300 0.000 0.000 1.122 27 M CB -0.162 32.437 32.600 -0.001 0.000 1.365 27 M HN 0.129 nan 8.290 nan 0.000 0.411 28 L N -0.273 120.953 121.223 0.005 0.000 2.017 28 L HA -0.260 4.080 4.340 -0.000 0.000 0.208 28 L C 2.491 179.371 176.870 0.017 0.000 1.073 28 L CA 1.765 56.610 54.840 0.009 0.000 0.745 28 L CB -0.573 41.490 42.059 0.007 0.000 0.894 28 L HN 0.408 nan 8.230 nan 0.000 0.432 29 K N -0.137 120.271 120.400 0.014 0.000 2.063 29 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 29 K C 1.802 178.418 176.600 0.027 0.000 1.048 29 K CA 1.793 58.092 56.287 0.020 0.000 0.928 29 K CB 0.040 32.545 32.500 0.009 0.000 0.713 29 K HN 0.321 nan 8.250 nan 0.000 0.442 30 N N 1.433 120.143 118.700 0.016 0.000 2.106 30 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 30 N C 1.932 177.451 175.510 0.016 0.000 1.029 30 N CA 1.707 54.765 53.050 0.014 0.000 0.848 30 N CB -0.434 38.056 38.487 0.004 0.000 1.007 30 N HN 0.466 nan 8.380 nan 0.000 0.423 31 I N -1.289 119.289 120.570 0.012 0.000 2.226 31 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 31 I C 1.874 178.013 176.117 0.037 0.000 1.100 31 I CA 1.291 62.594 61.300 0.005 0.000 1.374 31 I CB -0.673 37.327 38.000 -0.001 0.000 1.057 31 I HN -0.026 nan 8.210 nan 0.000 0.413 32 L N 0.937 122.207 121.223 0.079 0.000 2.083 32 L HA -0.165 4.174 4.340 -0.000 0.000 0.209 32 L C 2.745 179.736 176.870 0.202 0.000 1.083 32 L CA 1.632 56.576 54.840 0.173 0.000 0.752 32 L CB -0.648 41.486 42.059 0.125 0.000 0.899 32 L HN 0.353 nan 8.230 nan 0.000 0.433 33 E N -0.461 119.806 120.200 0.112 0.000 2.046 33 E HA -0.212 4.137 4.350 -0.000 0.000 0.190 33 E C 2.196 178.830 176.600 0.055 0.000 0.982 33 E CA 0.742 57.199 56.400 0.095 0.000 0.800 33 E CB -0.044 29.691 29.700 0.058 0.000 0.756 33 E HN 0.501 nan 8.360 nan 0.000 0.449 34 Q N 0.510 120.318 119.800 0.013 0.000 1.985 34 Q HA -0.215 4.125 4.340 -0.000 0.000 0.207 34 Q C 2.150 178.097 176.000 -0.088 0.000 0.996 34 Q CA 1.459 57.243 55.803 -0.031 0.000 0.851 34 Q CB 0.046 28.757 28.738 -0.045 0.000 0.921 34 Q HN 0.165 nan 8.270 nan 0.000 0.418 35 E N -0.422 119.667 120.200 -0.185 0.000 2.107 35 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 35 E C 1.464 177.717 176.600 -0.577 0.000 0.982 35 E CA 1.037 57.161 56.400 -0.460 0.000 0.809 35 E CB 0.001 29.239 29.700 -0.770 0.000 0.756 35 E HN 0.372 nan 8.360 nan 0.000 0.459 36 F N 1.348 121.310 119.950 0.021 0.000 2.682 36 F HA 0.137 4.664 4.527 -0.001 0.000 0.308 36 F C 0.096 175.969 175.800 0.121 0.000 1.093 36 F CA -0.496 57.568 58.000 0.105 0.000 1.244 36 F CB -0.170 38.959 39.000 0.216 0.000 1.052 36 F HN -0.150 nan 8.300 nan 0.000 0.573 37 Q N 0.464 120.374 119.800 0.183 0.000 2.355 37 Q HA -0.233 4.107 4.340 -0.000 0.000 0.359 37 Q C 1.074 177.165 176.000 0.151 0.000 1.244 37 Q CA 0.617 56.500 55.803 0.132 0.000 1.142 37 Q CB -1.961 26.822 28.738 0.076 0.000 1.280 37 Q HN 0.733 nan 8.270 nan 0.000 0.300 38 G N -0.562 108.336 108.800 0.164 0.000 2.317 38 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.227 38 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.227 38 G C 0.625 175.615 174.900 0.148 0.000 1.042 38 G CA 0.030 45.206 45.100 0.127 0.000 0.623 38 G HN 0.618 nan 8.290 nan 0.000 0.509 39 V N -0.069 119.988 119.914 0.238 0.000 2.720 39 V HA 0.138 4.258 4.120 -0.000 0.000 0.256 39 V C 1.053 177.237 176.094 0.150 0.000 1.082 39 V CA 1.731 64.171 62.300 0.233 0.000 1.101 39 V CB -0.557 31.484 31.823 0.363 0.000 0.693 39 V HN 0.458 nan 8.190 nan 0.000 0.479 40 Y N -1.138 119.224 120.300 0.104 0.000 2.512 40 Y HA 0.748 5.298 4.550 0.000 0.000 0.348 40 Y C -0.003 175.918 175.900 0.034 0.000 0.990 40 Y CA -0.685 57.440 58.100 0.041 0.000 1.033 40 Y CB 1.858 40.284 38.460 -0.057 0.000 1.259 40 Y HN -0.072 nan 8.280 nan 0.000 0.461 41 A N 2.645 125.557 122.820 0.152 0.000 2.449 41 A HA 0.721 5.040 4.320 -0.000 0.000 0.302 41 A C -2.186 175.434 177.584 0.061 0.000 1.048 41 A CA -0.663 51.417 52.037 0.071 0.000 0.708 41 A CB 1.384 20.379 19.000 -0.009 0.000 1.274 41 A HN 0.640 nan 8.150 nan 0.000 0.410 42 L N 1.282 122.527 121.223 0.035 0.000 2.289 42 L HA 0.736 5.076 4.340 -0.000 0.000 0.285 42 L C -0.109 176.741 176.870 -0.034 0.000 1.049 42 L CA -0.048 54.798 54.840 0.010 0.000 0.804 42 L CB 1.184 43.251 42.059 0.012 0.000 1.195 42 L HN 0.674 nan 8.230 nan 0.000 0.428 43 K N 4.064 124.425 120.400 -0.065 0.000 2.545 43 K HA 0.641 4.961 4.320 -0.000 0.000 0.252 43 K C -1.911 174.596 176.600 -0.156 0.000 0.948 43 K CA -0.612 55.610 56.287 -0.107 0.000 0.827 43 K CB 1.566 33.992 32.500 -0.124 0.000 1.128 43 K HN 0.474 nan 8.250 nan 0.000 0.429 44 V N 5.818 125.651 119.914 -0.134 0.000 2.398 44 V HA 0.449 4.569 4.120 -0.000 0.000 0.286 44 V C -0.514 175.484 176.094 -0.161 0.000 1.026 44 V CA -0.838 61.372 62.300 -0.149 0.000 0.868 44 V CB 1.216 32.989 31.823 -0.083 0.000 0.982 44 V HN 0.641 nan 8.190 nan 0.000 0.443 45 I N 4.101 124.537 120.570 -0.225 0.000 2.355 45 I HA 0.384 4.554 4.170 -0.000 0.000 0.288 45 I C -0.208 175.887 176.117 -0.038 0.000 0.999 45 I CA -0.124 61.089 61.300 -0.144 0.000 1.163 45 I CB 1.529 39.404 38.000 -0.209 0.000 1.316 45 I HN 0.487 nan 8.210 nan 0.000 0.454 46 D N 5.533 125.927 120.400 -0.009 0.000 2.359 46 D HA 0.167 4.806 4.640 -0.000 0.000 0.230 46 D C 1.105 177.426 176.300 0.034 0.000 1.118 46 D CA -0.357 53.652 54.000 0.016 0.000 0.844 46 D CB 1.706 42.508 40.800 0.003 0.000 1.059 46 D HN 0.359 nan 8.370 nan 0.000 0.493 47 V N 2.438 122.385 119.914 0.055 0.000 2.913 47 V HA -0.115 4.005 4.120 -0.000 0.000 0.260 47 V C 1.738 177.852 176.094 0.033 0.000 1.098 47 V CA 0.794 63.126 62.300 0.054 0.000 1.121 47 V CB -0.631 31.229 31.823 0.061 0.000 0.714 47 V HN 0.382 nan 8.190 nan 0.000 0.487 48 L N -0.185 121.053 121.223 0.025 0.000 2.478 48 L HA 0.151 4.491 4.340 -0.000 0.000 0.223 48 L C 2.340 179.218 176.870 0.014 0.000 1.140 48 L CA 1.515 56.366 54.840 0.017 0.000 0.842 48 L CB -0.676 41.391 42.059 0.014 0.000 0.953 48 L HN 0.369 nan 8.230 nan 0.000 0.452 49 K N -1.050 119.359 120.400 0.015 0.000 2.380 49 K HA 0.241 4.561 4.320 -0.000 0.000 0.200 49 K C -0.040 176.567 176.600 0.012 0.000 1.201 49 K CA 0.208 56.501 56.287 0.010 0.000 0.916 49 K CB 0.506 33.009 32.500 0.005 0.000 1.187 49 K HN 0.133 nan 8.250 nan 0.000 0.498 50 N N 1.592 120.303 118.700 0.018 0.000 2.752 50 N HA 0.105 4.844 4.740 -0.000 0.000 0.260 50 N C -2.300 173.232 175.510 0.037 0.000 1.562 50 N CA -1.021 52.042 53.050 0.022 0.000 0.788 50 N CB 1.440 39.936 38.487 0.015 0.000 1.192 50 N HN -0.031 nan 8.380 nan 0.000 0.503 51 P HA -0.149 nan 4.420 nan 0.000 0.217 51 P C -0.162 177.163 177.300 0.041 0.000 1.150 51 P CA 1.050 64.174 63.100 0.039 0.000 0.832 51 P CB 0.385 32.101 31.700 0.026 0.000 0.787 52 Q N 0.566 120.386 119.800 0.032 0.000 2.263 52 Q HA 0.213 4.552 4.340 -0.000 0.000 0.270 52 Q C 0.093 176.119 176.000 0.043 0.000 1.104 52 Q CA 0.279 56.100 55.803 0.030 0.000 0.909 52 Q CB -0.347 28.404 28.738 0.021 0.000 1.214 52 Q HN 0.262 nan 8.270 nan 0.000 0.400 53 L N 1.675 122.925 121.223 0.046 0.000 2.439 53 L HA 0.337 4.677 4.340 -0.000 0.000 0.269 53 L C 0.611 177.511 176.870 0.051 0.000 1.179 53 L CA -0.655 54.226 54.840 0.068 0.000 0.828 53 L CB 0.442 42.530 42.059 0.048 0.000 1.106 53 L HN 0.621 nan 8.230 nan 0.000 0.467 54 A N 2.233 125.090 122.820 0.062 0.000 2.366 54 A HA 0.144 4.463 4.320 -0.000 0.000 0.249 54 A C 1.125 178.732 177.584 0.038 0.000 1.084 54 A CA -0.296 51.766 52.037 0.042 0.000 0.794 54 A CB 0.281 19.305 19.000 0.039 0.000 1.034 54 A HN 0.926 nan 8.150 nan 0.000 0.491 55 E N 0.510 120.726 120.200 0.027 0.000 2.086 55 E HA -0.237 4.113 4.350 -0.000 0.000 0.200 55 E C 1.492 178.108 176.600 0.025 0.000 1.012 55 E CA 1.622 58.036 56.400 0.022 0.000 0.812 55 E CB -0.005 29.706 29.700 0.018 0.000 0.743 55 E HN 0.839 nan 8.360 nan 0.000 0.453 56 E N 1.471 121.689 120.200 0.030 0.000 2.511 56 E HA -0.062 4.288 4.350 -0.000 0.000 0.196 56 E C -0.330 176.301 176.600 0.052 0.000 1.066 56 E CA 0.415 56.836 56.400 0.035 0.000 0.871 56 E CB -0.080 29.638 29.700 0.029 0.000 0.863 56 E HN 0.040 nan 8.360 nan 0.000 0.520 57 D N 2.121 122.561 120.400 0.066 0.000 2.304 57 D HA 0.250 4.890 4.640 -0.000 0.000 0.250 57 D C -0.052 176.277 176.300 0.048 0.000 1.107 57 D CA 0.056 54.124 54.000 0.113 0.000 0.885 57 D CB 1.046 41.953 40.800 0.178 0.000 1.192 57 D HN 0.203 nan 8.370 nan 0.000 0.436 58 K N 0.721 121.138 120.400 0.029 0.000 2.532 58 K HA 0.635 4.955 4.320 -0.000 0.000 0.265 58 K C -1.348 175.115 176.600 -0.228 0.000 0.948 58 K CA -0.827 55.410 56.287 -0.084 0.000 0.842 58 K CB 1.446 33.928 32.500 -0.030 0.000 1.392 58 K HN 0.257 nan 8.250 nan 0.000 0.436 59 I N 3.334 123.703 120.570 -0.335 0.000 2.418 59 I HA 0.359 4.529 4.170 -0.000 0.000 0.287 59 I C -0.588 175.424 176.117 -0.175 0.000 1.008 59 I CA -1.023 60.020 61.300 -0.429 0.000 1.104 59 I CB 1.428 39.047 38.000 -0.636 0.000 1.264 59 I HN 0.421 nan 8.210 nan 0.000 0.438 60 L N 4.387 125.561 121.223 -0.082 0.000 2.313 60 L HA 0.739 5.078 4.340 -0.000 0.000 0.268 60 L C 0.477 177.337 176.870 -0.017 0.000 1.010 60 L CA -0.978 53.841 54.840 -0.035 0.000 0.814 60 L CB 1.714 43.770 42.059 -0.005 0.000 1.304 60 L HN 0.627 nan 8.230 nan 0.000 0.441 61 A N 0.264 123.077 122.820 -0.010 0.000 2.425 61 A HA 0.275 4.595 4.320 -0.000 0.000 0.249 61 A C 1.085 178.677 177.584 0.013 0.000 1.084 61 A CA -0.133 51.904 52.037 -0.000 0.000 0.781 61 A CB 0.402 19.401 19.000 -0.003 0.000 1.019 61 A HN 0.865 nan 8.150 nan 0.000 0.490 62 T N 3.515 118.080 114.554 0.019 0.000 2.635 62 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 62 T C -0.570 174.141 174.700 0.017 0.000 1.040 62 T CA 2.236 64.351 62.100 0.025 0.000 1.156 62 T CB -0.959 67.924 68.868 0.025 0.000 0.863 62 T HN 0.734 nan 8.240 nan 0.000 0.430 63 P HA -0.015 nan 4.420 nan 0.000 0.228 63 P C 1.013 178.318 177.300 0.008 0.000 1.151 63 P CA 1.110 64.215 63.100 0.009 0.000 0.770 63 P CB -0.172 31.532 31.700 0.006 0.000 0.786 64 T N -0.147 114.412 114.554 0.008 0.000 2.953 64 T HA 0.059 4.408 4.350 -0.000 0.000 0.247 64 T C 1.641 176.346 174.700 0.009 0.000 1.029 64 T CA 0.331 62.434 62.100 0.006 0.000 1.144 64 T CB -0.401 68.469 68.868 0.003 0.000 0.870 64 T HN -0.008 nan 8.240 nan 0.000 0.446 65 L N 1.204 122.435 121.223 0.014 0.000 2.298 65 L HA 0.360 4.699 4.340 -0.000 0.000 0.209 65 L C 2.662 179.543 176.870 0.019 0.000 1.084 65 L CA 1.012 55.863 54.840 0.018 0.000 0.816 65 L CB -1.184 40.892 42.059 0.029 0.000 0.967 65 L HN 0.219 nan 8.230 nan 0.000 0.460 66 A N 0.945 123.778 122.820 0.020 0.000 1.978 66 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 66 A C 2.095 179.686 177.584 0.013 0.000 1.170 66 A CA 1.782 53.830 52.037 0.019 0.000 0.636 66 A CB -0.506 18.505 19.000 0.019 0.000 0.810 66 A HN 0.556 nan 8.150 nan 0.000 0.448 67 K N 1.026 121.432 120.400 0.010 0.000 2.360 67 K HA -0.103 4.216 4.320 -0.000 0.000 0.201 67 K C 1.439 178.043 176.600 0.006 0.000 1.046 67 K CA 1.635 57.926 56.287 0.007 0.000 0.945 67 K CB -0.747 31.757 32.500 0.006 0.000 0.750 67 K HN 0.766 nan 8.250 nan 0.000 0.464 68 I N -1.520 119.053 120.570 0.005 0.000 3.684 68 I HA 0.191 4.361 4.170 -0.000 0.000 0.304 68 I C 0.194 176.312 176.117 0.002 0.000 1.278 68 I CA -0.435 60.865 61.300 0.000 0.000 1.272 68 I CB -0.025 37.970 38.000 -0.008 0.000 1.029 68 I HN -0.107 nan 8.210 nan 0.000 0.458 69 L N 1.265 122.491 121.223 0.005 0.000 2.352 69 L HA 0.577 4.916 4.340 -0.000 0.000 0.269 69 L C -2.181 174.694 176.870 0.007 0.000 1.034 69 L CA -2.117 52.721 54.840 -0.003 0.000 0.806 69 L CB 0.540 42.596 42.059 -0.005 0.000 1.244 69 L HN -0.161 nan 8.230 nan 0.000 0.447 70 P HA 0.036 nan 4.420 nan 0.000 0.266 70 P C -2.105 175.206 177.300 0.020 0.000 1.195 70 P CA -0.785 62.339 63.100 0.040 0.000 0.768 70 P CB 0.163 31.915 31.700 0.086 0.000 0.838 71 P HA -0.165 nan 4.420 nan 0.000 0.216 71 P C -1.090 176.213 177.300 0.005 0.000 1.157 71 P CA 2.492 65.597 63.100 0.008 0.000 0.880 71 P CB -1.563 30.141 31.700 0.005 0.000 0.791 72 P HA -0.042 nan 4.420 nan 0.000 0.226 72 P C 1.474 178.776 177.300 0.003 0.000 1.153 72 P CA 0.984 64.084 63.100 0.000 0.000 0.777 72 P CB -0.275 31.421 31.700 -0.006 0.000 0.794 73 V N 0.751 120.669 119.914 0.006 0.000 2.346 73 V HA -0.112 4.007 4.120 -0.000 0.000 0.244 73 V C 2.776 178.873 176.094 0.005 0.000 1.037 73 V CA 1.467 63.769 62.300 0.003 0.000 1.029 73 V CB -0.957 30.861 31.823 -0.007 0.000 0.663 73 V HN 0.032 nan 8.190 nan 0.000 0.454 74 R N 0.041 120.545 120.500 0.006 0.000 2.105 74 R HA -0.181 4.159 4.340 -0.000 0.000 0.239 74 R C 2.463 178.767 176.300 0.007 0.000 1.135 74 R CA 1.270 57.375 56.100 0.008 0.000 0.967 74 R CB -0.349 29.956 30.300 0.008 0.000 0.861 74 R HN 0.296 nan 8.270 nan 0.000 0.442 75 K N 1.391 121.795 120.400 0.005 0.000 2.009 75 K HA -0.123 4.197 4.320 -0.000 0.000 0.210 75 K C 1.971 178.574 176.600 0.005 0.000 1.049 75 K CA 1.525 57.815 56.287 0.004 0.000 0.929 75 K CB -0.273 32.228 32.500 0.002 0.000 0.714 75 K HN 0.175 nan 8.250 nan 0.000 0.440 76 I N 0.658 121.231 120.570 0.005 0.000 2.286 76 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 76 I C 2.367 178.489 176.117 0.008 0.000 1.115 76 I CA 0.956 62.259 61.300 0.005 0.000 1.392 76 I CB -0.195 37.808 38.000 0.004 0.000 1.065 76 I HN 0.095 nan 8.210 nan 0.000 0.418 77 I N 0.712 121.288 120.570 0.011 0.000 2.315 77 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 77 I C 2.679 178.805 176.117 0.015 0.000 1.117 77 I CA 1.478 62.787 61.300 0.015 0.000 1.404 77 I CB -0.762 37.249 38.000 0.019 0.000 1.071 77 I HN 0.251 nan 8.210 nan 0.000 0.419 78 G N 0.593 109.400 108.800 0.012 0.000 2.446 78 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.217 78 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.217 78 G C 1.272 176.177 174.900 0.010 0.000 1.168 78 G CA 1.096 46.202 45.100 0.010 0.000 0.771 78 G HN 0.279 nan 8.290 nan 0.000 0.551 79 D N 0.564 120.969 120.400 0.008 0.000 2.104 79 D HA -0.090 4.549 4.640 -0.000 0.000 0.194 79 D C 2.651 178.957 176.300 0.009 0.000 0.994 79 D CA 0.586 54.590 54.000 0.007 0.000 0.830 79 D CB -0.412 40.392 40.800 0.006 0.000 0.959 79 D HN 0.295 nan 8.370 nan 0.000 0.452 80 L N 0.278 121.508 121.223 0.011 0.000 2.079 80 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 80 L C 2.522 179.402 176.870 0.016 0.000 1.081 80 L CA 0.990 55.838 54.840 0.013 0.000 0.752 80 L CB -0.313 41.755 42.059 0.015 0.000 0.896 80 L HN 0.019 nan 8.230 nan 0.000 0.433 81 S N -0.944 114.766 115.700 0.017 0.000 2.388 81 S HA -0.100 4.370 4.470 -0.000 0.000 0.223 81 S C 1.471 176.079 174.600 0.013 0.000 1.034 81 S CA 0.990 59.200 58.200 0.017 0.000 0.963 81 S CB 0.077 63.289 63.200 0.019 0.000 0.827 81 S HN 0.398 nan 8.310 nan 0.000 0.481 82 D N -0.019 120.388 120.400 0.011 0.000 2.388 82 D HA 0.205 4.845 4.640 -0.000 0.000 0.208 82 D C 2.051 178.356 176.300 0.007 0.000 1.035 82 D CA 0.214 54.219 54.000 0.008 0.000 0.875 82 D CB 0.085 40.889 40.800 0.007 0.000 0.984 82 D HN 0.316 nan 8.370 nan 0.000 0.508 83 R N 0.506 121.011 120.500 0.007 0.000 2.039 83 R HA 0.064 4.403 4.340 -0.000 0.000 0.218 83 R C 1.823 178.127 176.300 0.006 0.000 1.220 83 R CA 0.398 56.502 56.100 0.006 0.000 0.993 83 R CB 0.226 30.529 30.300 0.005 0.000 0.881 83 R HN -0.092 nan 8.270 nan 0.000 0.450 84 E N 1.211 121.416 120.200 0.007 0.000 2.204 84 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 84 E C 0.189 176.794 176.600 0.009 0.000 0.989 84 E CA 0.580 56.985 56.400 0.008 0.000 0.824 84 E CB 0.130 29.834 29.700 0.008 0.000 0.756 84 E HN 0.152 nan 8.360 nan 0.000 0.477 85 K N -0.488 119.919 120.400 0.011 0.000 3.088 85 K HA -0.159 4.161 4.320 -0.000 0.000 0.273 85 K C 1.190 177.799 176.600 0.015 0.000 1.111 85 K CA 0.959 57.253 56.287 0.012 0.000 0.803 85 K CB -2.695 29.811 32.500 0.010 0.000 1.226 85 K HN 0.294 nan 8.250 nan 0.000 0.485 86 V N -3.218 116.706 119.914 0.017 0.000 3.431 86 V HA 0.188 4.307 4.120 -0.000 0.000 0.253 86 V C 0.919 177.032 176.094 0.031 0.000 1.184 86 V CA 0.010 62.322 62.300 0.021 0.000 1.104 86 V CB 0.069 31.902 31.823 0.017 0.000 0.799 86 V HN 0.176 nan 8.190 nan 0.000 0.462 87 L N 1.360 122.603 121.223 0.033 0.000 2.361 87 L HA 0.425 4.765 4.340 -0.000 0.000 0.278 87 L C 0.901 177.802 176.870 0.051 0.000 1.113 87 L CA 0.560 55.428 54.840 0.048 0.000 0.849 87 L CB 0.594 42.679 42.059 0.043 0.000 1.155 87 L HN 0.153 nan 8.230 nan 0.000 0.452 88 I N 3.627 124.241 120.570 0.074 0.000 2.339 88 I HA 0.247 4.416 4.170 -0.000 0.000 0.245 88 I C 1.242 177.385 176.117 0.045 0.000 1.096 88 I CA 0.861 62.194 61.300 0.053 0.000 1.408 88 I CB -0.269 37.767 38.000 0.058 0.000 1.092 88 I HN 0.777 nan 8.210 nan 0.000 0.423 89 G N 0.153 109.008 108.800 0.091 0.000 2.427 89 G HA2 0.562 4.521 3.960 -0.000 0.000 0.306 89 G HA3 0.562 4.521 3.960 -0.000 0.000 0.306 89 G C -1.654 173.368 174.900 0.204 0.000 1.280 89 G CA -0.363 44.784 45.100 0.078 0.000 0.837 89 G HN 0.167 nan 8.290 nan 0.000 0.482 90 L N -3.292 118.038 121.223 0.178 0.000 2.801 90 L HA 1.010 5.349 4.340 -0.000 0.000 0.264 90 L C -1.930 175.073 176.870 0.221 0.000 1.086 90 L CA -1.025 53.984 54.840 0.281 0.000 0.920 90 L CB 2.208 44.360 42.059 0.155 0.000 1.529 90 L HN 0.698 nan 8.230 nan 0.000 0.399 91 D N -0.210 120.329 120.400 0.231 0.000 2.623 91 D HA 0.678 5.318 4.640 -0.000 0.000 0.241 91 D C -2.138 174.233 176.300 0.119 0.000 1.241 91 D CA -0.213 53.882 54.000 0.158 0.000 0.788 91 D CB 2.823 43.736 40.800 0.189 0.000 1.413 91 D HN 0.751 nan 8.370 nan 0.000 0.429 92 L N 3.175 124.452 121.223 0.090 0.000 2.404 92 L HA 0.749 5.088 4.340 -0.000 0.000 0.272 92 L C -1.689 175.244 176.870 0.105 0.000 0.980 92 L CA -0.456 54.433 54.840 0.082 0.000 0.836 92 L CB 1.200 43.285 42.059 0.043 0.000 1.238 92 L HN 0.578 nan 8.230 nan 0.000 0.408 93 L N 2.103 123.409 121.223 0.139 0.000 2.518 93 L HA 0.559 4.898 4.340 -0.000 0.000 0.257 93 L C -1.759 175.222 176.870 0.185 0.000 0.980 93 L CA -1.001 53.946 54.840 0.178 0.000 0.837 93 L CB 1.772 43.898 42.059 0.112 0.000 1.410 93 L HN 0.573 nan 8.230 nan 0.000 0.410 94 Y N 2.575 122.890 120.300 0.026 0.000 2.584 94 Y HA 0.464 5.013 4.550 -0.001 0.000 0.351 94 Y C -0.438 175.386 175.900 -0.127 0.000 1.030 94 Y CA 0.719 58.692 58.100 -0.213 0.000 1.332 94 Y CB 0.249 38.530 38.460 -0.298 0.000 1.148 94 Y HN 0.754 nan 8.280 nan 0.000 0.528 95 D N 2.970 123.152 120.400 -0.363 0.000 2.626 95 D HA 0.179 4.818 4.640 -0.000 0.000 0.278 95 D C -1.439 174.671 176.300 -0.316 0.000 1.211 95 D CA -0.725 53.123 54.000 -0.254 0.000 0.903 95 D CB 1.501 42.235 40.800 -0.109 0.000 1.408 95 D HN 0.576 nan 8.370 nan 0.000 0.454 96 E N 0.731 120.811 120.200 -0.200 0.000 2.338 96 E HA 0.269 4.619 4.350 -0.000 0.000 0.272 96 E C -0.146 176.349 176.600 -0.175 0.000 1.029 96 E CA -0.338 55.958 56.400 -0.173 0.000 0.872 96 E CB 0.638 30.287 29.700 -0.085 0.000 1.015 96 E HN 0.318 nan 8.360 nan 0.000 0.417 97 I N 5.637 126.089 120.570 -0.196 0.000 2.406 97 I HA 0.103 4.273 4.170 -0.000 0.000 0.293 97 I C 0.326 176.275 176.117 -0.280 0.000 1.101 97 I CA 0.083 61.262 61.300 -0.202 0.000 1.334 97 I CB 0.081 37.973 38.000 -0.180 0.000 1.421 97 I HN 0.677 nan 8.210 nan 0.000 0.513 98 R N 4.451 124.812 120.500 -0.232 0.000 1.602 98 R HA -0.173 4.167 4.340 -0.000 0.000 0.389 98 R C 0.300 176.389 176.300 -0.352 0.000 1.286 98 R CA 0.245 56.187 56.100 -0.262 0.000 1.170 98 R CB -0.089 30.039 30.300 -0.287 0.000 3.387 98 R HN 0.793 nan 8.270 nan 0.000 0.484 99 E N 0.000 120.094 120.200 -0.176 0.000 2.725 99 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 99 E CA 0.000 56.367 56.400 -0.054 0.000 0.976 99 E CB 0.000 29.708 29.700 0.014 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440