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 1ucj_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVSGTVcLSA LPPEATDTLN LIASDGPFPY SQDGVTFQNR ESVLPTQSYG DATA SEQUENCE YYHEYTVITP GARTRGTRRI ITGEATQEDY YTGDHYATFS LIDQTc 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.330 176.300 0.050 0.000 2.045 1 D CA 0.000 54.016 54.000 0.027 0.000 0.868 1 D CB 0.000 40.820 40.800 0.034 0.000 0.688 2 V N 0.939 120.882 119.914 0.048 0.000 2.498 2 V HA 0.260 4.384 4.120 0.007 0.000 0.279 2 V C 0.686 176.850 176.094 0.115 0.000 1.048 2 V CA -0.229 62.129 62.300 0.097 0.000 0.967 2 V CB 1.403 33.301 31.823 0.125 0.000 0.988 2 V HN 0.540 nan 8.190 nan 0.000 0.473 3 S N 4.753 120.534 115.700 0.134 0.000 4.120 3 S HA 0.466 4.940 4.470 0.007 0.000 0.196 3 S C 0.929 175.594 174.600 0.108 0.000 1.447 3 S CA 0.332 58.594 58.200 0.104 0.000 0.939 3 S CB -0.468 62.786 63.200 0.090 0.000 1.496 3 S HN 1.427 nan 8.310 nan 0.000 0.460 4 G N 2.331 111.194 108.800 0.104 0.000 2.601 4 G HA2 -0.253 3.711 3.960 0.007 0.000 0.261 4 G HA3 -0.253 3.711 3.960 0.007 0.000 0.261 4 G C 0.019 174.987 174.900 0.113 0.000 1.289 4 G CA -0.093 45.064 45.100 0.094 0.000 0.920 4 G HN 1.016 nan 8.290 nan 0.000 0.571 5 T N -3.384 111.220 114.554 0.084 0.000 2.930 5 T HA 0.757 5.112 4.350 0.007 0.000 0.290 5 T C -0.537 174.197 174.700 0.057 0.000 1.052 5 T CA 0.021 62.167 62.100 0.077 0.000 1.017 5 T CB 2.112 71.011 68.868 0.052 0.000 1.137 5 T HN 2.140 nan 8.240 nan 0.000 0.511 6 V N 0.725 120.666 119.914 0.045 0.000 2.760 6 V HA 0.497 4.622 4.120 0.007 0.000 0.309 6 V C -0.445 175.640 176.094 -0.016 0.000 1.077 6 V CA -0.910 61.398 62.300 0.013 0.000 0.910 6 V CB 1.261 33.090 31.823 0.010 0.000 1.008 6 V HN 1.348 nan 8.190 nan 0.000 0.424 7 c N 6.041 124.624 118.600 -0.028 0.000 2.637 7 c HA 0.173 4.748 4.570 0.007 0.000 0.418 7 c C 1.742 175.793 174.090 -0.064 0.000 1.319 7 c CA -0.080 56.227 56.329 -0.036 0.000 1.949 7 c CB 0.446 42.938 42.510 -0.030 0.000 2.639 7 c HN 0.988 nan 8.230 nan 0.000 0.594 8 L N 4.241 125.428 121.223 -0.060 0.000 2.079 8 L HA -0.112 4.232 4.340 0.007 0.000 0.210 8 L C 2.578 179.400 176.870 -0.081 0.000 1.081 8 L CA 2.538 57.332 54.840 -0.078 0.000 0.752 8 L CB -0.651 41.376 42.059 -0.054 0.000 0.896 8 L HN 0.863 nan 8.230 nan 0.000 0.433 9 S N -1.105 114.560 115.700 -0.059 0.000 2.474 9 S HA -0.023 4.452 4.470 0.007 0.000 0.235 9 S C 1.884 176.448 174.600 -0.060 0.000 0.997 9 S CA 0.643 58.813 58.200 -0.051 0.000 0.949 9 S CB -0.645 62.534 63.200 -0.035 0.000 0.766 9 S HN 0.488 nan 8.310 nan 0.000 0.517 10 A N 0.747 123.522 122.820 -0.074 0.000 2.147 10 A HA 0.490 4.814 4.320 0.007 0.000 0.211 10 A C 0.947 178.459 177.584 -0.120 0.000 1.160 10 A CA -0.164 51.826 52.037 -0.078 0.000 0.781 10 A CB -0.229 18.733 19.000 -0.065 0.000 0.842 10 A HN 0.525 nan 8.150 nan 0.000 0.475 11 L N 0.174 121.291 121.223 -0.178 0.000 2.456 11 L HA 0.302 4.646 4.340 0.007 0.000 0.257 11 L C -2.224 174.543 176.870 -0.172 0.000 1.162 11 L CA -2.159 52.510 54.840 -0.285 0.000 0.808 11 L CB 0.099 41.878 42.059 -0.466 0.000 1.136 11 L HN -0.002 nan 8.230 nan 0.000 0.466 12 P HA 0.034 nan 4.420 nan 0.000 0.269 12 P C -1.965 175.311 177.300 -0.040 0.000 1.215 12 P CA -0.954 62.115 63.100 -0.052 0.000 0.780 12 P CB 0.035 31.738 31.700 0.005 0.000 0.898 13 P HA -0.187 nan 4.420 nan 0.000 0.219 13 P C 0.757 178.063 177.300 0.010 0.000 1.146 13 P CA 1.539 64.634 63.100 -0.009 0.000 0.808 13 P CB 0.182 31.881 31.700 -0.002 0.000 0.779 14 E N 0.343 120.561 120.200 0.030 0.000 2.265 14 E HA -0.067 4.288 4.350 0.007 0.000 0.196 14 E C 2.245 178.889 176.600 0.074 0.000 0.996 14 E CA 1.244 57.679 56.400 0.059 0.000 0.832 14 E CB -1.012 28.736 29.700 0.081 0.000 0.756 14 E HN 0.269 nan 8.360 nan 0.000 0.491 15 A N 0.084 122.938 122.820 0.057 0.000 1.969 15 A HA -0.153 4.171 4.320 0.007 0.000 0.218 15 A C 2.274 179.881 177.584 0.039 0.000 1.169 15 A CA 1.761 53.839 52.037 0.069 0.000 0.635 15 A CB -0.699 18.278 19.000 -0.039 0.000 0.810 15 A HN 0.232 nan 8.150 nan 0.000 0.445 16 T N 0.253 114.813 114.554 0.010 0.000 2.857 16 T HA -0.098 4.257 4.350 0.007 0.000 0.266 16 T C 1.451 176.160 174.700 0.016 0.000 1.048 16 T CA 1.385 63.486 62.100 0.002 0.000 1.139 16 T CB -0.352 68.510 68.868 -0.010 0.000 0.874 16 T HN 0.471 nan 8.240 nan 0.000 0.455 17 D N 1.120 121.538 120.400 0.030 0.000 2.117 17 D HA -0.073 4.572 4.640 0.007 0.000 0.197 17 D C 2.277 178.612 176.300 0.059 0.000 0.987 17 D CA 1.259 55.282 54.000 0.038 0.000 0.829 17 D CB -0.582 40.247 40.800 0.049 0.000 0.961 17 D HN 0.320 nan 8.370 nan 0.000 0.460 18 T N 1.356 115.961 114.554 0.085 0.000 2.746 18 T HA -0.062 4.292 4.350 0.007 0.000 0.267 18 T C 2.244 176.975 174.700 0.052 0.000 1.039 18 T CA 0.471 62.640 62.100 0.114 0.000 1.142 18 T CB -0.255 68.699 68.868 0.144 0.000 0.866 18 T HN 0.117 nan 8.240 nan 0.000 0.444 19 L N 1.124 122.361 121.223 0.024 0.000 2.083 19 L HA -0.112 4.233 4.340 0.007 0.000 0.209 19 L C 2.555 179.409 176.870 -0.026 0.000 1.083 19 L CA 0.954 55.783 54.840 -0.018 0.000 0.752 19 L CB -0.536 41.515 42.059 -0.013 0.000 0.899 19 L HN 0.232 nan 8.230 nan 0.000 0.433 20 N N 0.048 118.741 118.700 -0.011 0.000 2.188 20 N HA -0.122 4.622 4.740 0.007 0.000 0.184 20 N C 1.905 177.394 175.510 -0.035 0.000 1.018 20 N CA 1.151 54.187 53.050 -0.023 0.000 0.858 20 N CB -0.157 38.319 38.487 -0.018 0.000 0.989 20 N HN 0.331 nan 8.380 nan 0.000 0.426 21 L N 0.455 121.674 121.223 -0.007 0.000 2.156 21 L HA 0.020 4.364 4.340 0.007 0.000 0.208 21 L C 2.087 178.958 176.870 0.001 0.000 1.095 21 L CA 0.549 55.363 54.840 -0.043 0.000 0.770 21 L CB -0.229 41.870 42.059 0.066 0.000 0.914 21 L HN 0.077 nan 8.230 nan 0.000 0.439 22 I N 0.014 120.604 120.570 0.034 0.000 2.315 22 I HA -0.248 3.927 4.170 0.007 0.000 0.248 22 I C 2.805 178.893 176.117 -0.049 0.000 1.117 22 I CA 1.022 62.280 61.300 -0.070 0.000 1.404 22 I CB -0.395 37.404 38.000 -0.335 0.000 1.071 22 I HN 0.185 nan 8.210 nan 0.000 0.419 23 A N 0.655 123.440 122.820 -0.058 0.000 1.908 23 A HA -0.216 4.108 4.320 0.007 0.000 0.218 23 A C 2.333 179.886 177.584 -0.052 0.000 1.181 23 A CA 2.248 54.254 52.037 -0.052 0.000 0.627 23 A CB -0.659 18.312 19.000 -0.048 0.000 0.818 23 A HN 0.522 nan 8.150 nan 0.000 0.445 24 S N -1.618 114.037 115.700 -0.075 0.000 2.577 24 S HA 0.227 4.702 4.470 0.007 0.000 0.219 24 S C 0.308 174.836 174.600 -0.120 0.000 0.962 24 S CA 0.754 58.898 58.200 -0.093 0.000 0.921 24 S CB -0.221 62.912 63.200 -0.112 0.000 0.789 24 S HN 0.549 nan 8.310 nan 0.000 0.497 25 D N 1.027 121.375 120.400 -0.087 0.000 2.697 25 D HA 0.012 4.656 4.640 0.007 0.000 0.238 25 D C 0.612 176.660 176.300 -0.420 0.000 1.152 25 D CA 1.488 55.478 54.000 -0.016 0.000 0.666 25 D CB -1.441 39.397 40.800 0.064 0.000 1.037 25 D HN 1.198 nan 8.370 nan 0.000 0.423 26 G N -0.687 107.459 108.800 -1.090 0.000 2.660 26 G HA2 -0.161 3.804 3.960 0.007 0.000 0.215 26 G HA3 -0.161 3.804 3.960 0.007 0.000 0.215 26 G C -2.353 172.229 174.900 -0.530 0.000 1.345 26 G CA -0.522 43.776 45.100 -1.336 0.000 0.877 26 G HN 0.409 nan 8.290 nan 0.000 0.549 27 P HA 0.480 nan 4.420 nan 0.000 0.266 27 P C -0.287 176.792 177.300 -0.368 0.000 1.195 27 P CA 0.173 63.087 63.100 -0.309 0.000 0.768 27 P CB 0.150 31.773 31.700 -0.129 0.000 0.838 28 F N 3.560 123.544 119.950 0.057 0.000 2.399 28 F HA 0.320 4.851 4.527 0.007 0.000 0.328 28 F C -0.493 175.326 175.800 0.031 0.000 1.084 28 F CA -1.783 56.266 58.000 0.081 0.000 1.053 28 F CB 0.016 39.109 39.000 0.155 0.000 1.209 28 F HN 0.342 nan 8.300 nan 0.000 0.502 29 P HA -0.117 nan 4.420 nan 0.000 0.217 29 P C -0.526 176.649 177.300 -0.209 0.000 1.151 29 P CA 1.457 64.516 63.100 -0.069 0.000 0.828 29 P CB 0.230 31.843 31.700 -0.144 0.000 0.788 30 Y N 0.105 120.495 120.300 0.150 0.000 2.409 30 Y HA 0.199 4.753 4.550 0.007 0.000 0.339 30 Y C 2.018 177.975 175.900 0.095 0.000 1.033 30 Y CA -0.481 57.679 58.100 0.099 0.000 1.094 30 Y CB 1.576 40.079 38.460 0.071 0.000 1.210 30 Y HN -0.151 nan 8.280 nan 0.000 0.456 31 S N 0.014 115.858 115.700 0.239 0.000 2.474 31 S HA -0.142 4.333 4.470 0.007 0.000 0.235 31 S C 1.244 175.907 174.600 0.105 0.000 0.997 31 S CA 0.883 59.175 58.200 0.154 0.000 0.949 31 S CB -0.015 63.257 63.200 0.119 0.000 0.766 31 S HN 0.695 nan 8.310 nan 0.000 0.517 32 Q N 1.328 121.190 119.800 0.104 0.000 2.451 32 Q HA 0.164 4.508 4.340 0.007 0.000 0.206 32 Q C -0.516 175.441 176.000 -0.072 0.000 0.947 32 Q CA 0.394 56.208 55.803 0.019 0.000 0.937 32 Q CB -0.314 28.429 28.738 0.008 0.000 1.025 32 Q HN 0.590 nan 8.270 nan 0.000 0.511 33 D N 0.191 120.551 120.400 -0.066 0.000 2.417 33 D HA 0.212 4.856 4.640 0.007 0.000 0.250 33 D C 1.108 177.058 176.300 -0.583 0.000 1.166 33 D CA 1.008 54.812 54.000 -0.326 0.000 0.881 33 D CB 0.896 41.553 40.800 -0.237 0.000 1.164 33 D HN 0.328 nan 8.370 nan 0.000 0.467 34 G N 1.010 109.194 108.800 -1.026 0.000 2.176 34 G HA2 -0.253 3.711 3.960 0.007 0.000 0.232 34 G HA3 -0.253 3.711 3.960 0.007 0.000 0.232 34 G C 0.496 175.244 174.900 -0.252 0.000 0.986 34 G CA 0.191 44.816 45.100 -0.793 0.000 0.643 34 G HN 0.679 nan 8.290 nan 0.000 0.522 35 V N -0.522 119.267 119.914 -0.209 0.000 3.051 35 V HA 0.682 4.806 4.120 0.007 0.000 0.306 35 V C 0.935 176.986 176.094 -0.072 0.000 1.083 35 V CA 0.317 62.584 62.300 -0.056 0.000 1.104 35 V CB 0.740 32.534 31.823 -0.049 0.000 1.027 35 V HN 0.390 nan 8.190 nan 0.000 0.483 36 T N 4.341 118.817 114.554 -0.130 0.000 2.916 36 T HA 0.282 4.637 4.350 0.007 0.000 0.303 36 T C -0.522 174.041 174.700 -0.228 0.000 1.025 36 T CA 0.406 62.257 62.100 -0.415 0.000 1.142 36 T CB 0.048 68.593 68.868 -0.539 0.000 0.947 36 T HN 0.660 nan 8.240 nan 0.000 0.544 37 F N 2.829 122.558 119.950 -0.368 0.000 2.404 37 F HA 0.297 4.827 4.527 0.006 0.000 0.354 37 F C 1.227 176.884 175.800 -0.238 0.000 1.122 37 F CA -1.069 56.773 58.000 -0.263 0.000 1.080 37 F CB 1.269 40.149 39.000 -0.200 0.000 1.131 37 F HN 0.605 nan 8.300 nan 0.000 0.471 38 Q N 3.496 122.863 119.800 -0.722 0.000 2.297 38 Q HA -0.135 4.210 4.340 0.007 0.000 0.204 38 Q C 0.555 176.166 176.000 -0.647 0.000 0.962 38 Q CA 1.008 56.520 55.803 -0.484 0.000 0.879 38 Q CB -0.081 28.526 28.738 -0.217 0.000 0.947 38 Q HN 0.829 nan 8.270 nan 0.000 0.462 39 N N 0.154 117.995 118.700 -1.432 0.000 2.725 39 N HA -0.223 4.521 4.740 0.007 0.000 0.251 39 N C -0.140 175.121 175.510 -0.414 0.000 1.031 39 N CA 0.805 53.315 53.050 -0.901 0.000 0.720 39 N CB -0.684 37.539 38.487 -0.440 0.000 0.930 39 N HN 0.366 nan 8.380 nan 0.000 0.543 40 R N -0.205 120.055 120.500 -0.400 0.000 2.117 40 R HA -0.160 4.184 4.340 0.007 0.000 0.243 40 R C 0.686 176.921 176.300 -0.107 0.000 1.143 40 R CA 1.769 57.751 56.100 -0.197 0.000 0.968 40 R CB -0.102 30.097 30.300 -0.167 0.000 0.863 40 R HN 0.417 nan 8.270 nan 0.000 0.444 41 E N -0.067 120.089 120.200 -0.074 0.000 2.465 41 E HA 0.085 4.440 4.350 0.007 0.000 0.191 41 E C 0.044 176.635 176.600 -0.014 0.000 1.053 41 E CA 0.015 56.405 56.400 -0.016 0.000 0.869 41 E CB 0.517 30.238 29.700 0.036 0.000 0.977 41 E HN 0.050 nan 8.360 nan 0.000 0.483 42 S N -0.795 114.875 115.700 -0.049 0.000 3.587 42 S HA -0.194 4.280 4.470 0.007 0.000 0.337 42 S C 1.300 175.881 174.600 -0.032 0.000 1.119 42 S CA 0.552 58.724 58.200 -0.048 0.000 0.976 42 S CB -1.818 61.362 63.200 -0.032 0.000 0.922 42 S HN 0.220 nan 8.310 nan 0.000 0.503 43 V N -0.257 119.656 119.914 -0.002 0.000 2.358 43 V HA -0.063 4.061 4.120 0.007 0.000 0.246 43 V C 1.360 177.402 176.094 -0.087 0.000 1.047 43 V CA 1.646 63.967 62.300 0.036 0.000 1.035 43 V CB -0.302 31.655 31.823 0.224 0.000 0.658 43 V HN 0.542 nan 8.190 nan 0.000 0.452 44 L N -0.143 120.927 121.223 -0.255 0.000 2.416 44 L HA 0.361 4.705 4.340 0.007 0.000 0.262 44 L C -2.250 174.511 176.870 -0.181 0.000 1.093 44 L CA -1.965 52.619 54.840 -0.426 0.000 0.801 44 L CB 0.173 41.685 42.059 -0.913 0.000 1.191 44 L HN 0.005 nan 8.230 nan 0.000 0.459 45 P HA -0.033 nan 4.420 nan 0.000 0.265 45 P C -0.729 176.586 177.300 0.024 0.000 1.187 45 P CA 0.136 63.233 63.100 -0.006 0.000 0.766 45 P CB 0.269 31.983 31.700 0.024 0.000 0.820 46 T N 4.763 119.303 114.554 -0.022 0.000 2.853 46 T HA 0.172 4.526 4.350 0.007 0.000 0.298 46 T C 0.091 174.726 174.700 -0.109 0.000 0.978 46 T CA 0.043 62.124 62.100 -0.030 0.000 1.152 46 T CB -0.096 68.751 68.868 -0.036 0.000 0.914 46 T HN 0.323 nan 8.240 nan 0.000 0.539 47 Q N 1.314 121.040 119.800 -0.123 0.000 2.553 47 Q HA 0.410 4.754 4.340 0.007 0.000 0.293 47 Q C -0.487 175.440 176.000 -0.121 0.000 1.038 47 Q CA -0.794 54.833 55.803 -0.293 0.000 0.777 47 Q CB 1.960 30.194 28.738 -0.841 0.000 1.487 47 Q HN 0.570 nan 8.270 nan 0.000 0.426 48 S N 0.553 116.204 115.700 -0.082 0.000 2.573 48 S HA 0.070 4.544 4.470 0.007 0.000 0.277 48 S C -0.397 174.242 174.600 0.065 0.000 1.346 48 S CA -0.226 57.988 58.200 0.023 0.000 1.034 48 S CB -0.032 63.197 63.200 0.049 0.000 0.879 48 S HN 0.435 nan 8.310 nan 0.000 0.528 49 Y N 1.465 121.758 120.300 -0.011 0.000 2.620 49 Y HA 0.350 4.903 4.550 0.005 0.000 0.330 49 Y C 1.278 177.177 175.900 -0.001 0.000 1.186 49 Y CA 1.397 59.488 58.100 -0.015 0.000 1.467 49 Y CB -0.133 38.306 38.460 -0.034 0.000 1.262 49 Y HN 0.868 nan 8.280 nan 0.000 0.550 50 G N 3.864 112.343 108.800 -0.534 0.000 2.201 50 G HA2 -0.370 3.594 3.960 0.007 0.000 0.212 50 G HA3 -0.370 3.594 3.960 0.007 0.000 0.212 50 G C 0.610 175.412 174.900 -0.162 0.000 0.994 50 G CA 0.286 45.176 45.100 -0.350 0.000 0.644 50 G HN 0.739 nan 8.290 nan 0.000 0.508 51 Y N 0.797 120.936 120.300 -0.268 0.000 2.314 51 Y HA 0.412 4.964 4.550 0.002 0.000 0.293 51 Y C 0.878 176.614 175.900 -0.273 0.000 1.129 51 Y CA 0.949 58.877 58.100 -0.286 0.000 1.201 51 Y CB 0.130 38.303 38.460 -0.478 0.000 0.999 51 Y HN 0.274 nan 8.280 nan 0.000 0.541 52 Y N -0.088 120.252 120.300 0.067 0.000 2.387 52 Y HA 0.470 5.028 4.550 0.013 0.000 0.336 52 Y C -0.612 175.153 175.900 -0.224 0.000 1.067 52 Y CA -0.966 57.184 58.100 0.082 0.000 1.114 52 Y CB 1.079 39.677 38.460 0.230 0.000 1.208 52 Y HN -0.062 nan 8.280 nan 0.000 0.458 53 H N -0.316 118.898 119.070 0.240 0.000 2.768 53 H HA 0.443 5.002 4.556 0.005 0.000 0.371 53 H C -1.098 174.226 175.328 -0.006 0.000 1.151 53 H CA -1.256 54.825 56.048 0.056 0.000 1.165 53 H CB 1.783 31.553 29.762 0.012 0.000 1.722 53 H HN 0.626 nan 8.280 nan 0.000 0.543 54 E N 1.512 121.617 120.200 -0.157 0.000 2.227 54 E HA 0.551 4.906 4.350 0.007 0.000 0.268 54 E C -1.405 174.862 176.600 -0.554 0.000 0.907 54 E CA -0.934 55.357 56.400 -0.181 0.000 0.786 54 E CB 2.071 31.738 29.700 -0.056 0.000 1.191 54 E HN 0.417 nan 8.360 nan 0.000 0.411 55 Y N 0.188 120.470 120.300 -0.029 0.000 2.492 55 Y HA 0.289 4.843 4.550 0.006 0.000 0.346 55 Y C -0.051 175.840 175.900 -0.015 0.000 0.997 55 Y CA -1.124 56.937 58.100 -0.065 0.000 1.025 55 Y CB 2.437 40.851 38.460 -0.076 0.000 1.263 55 Y HN 0.445 nan 8.280 nan 0.000 0.454 56 T N 2.605 117.247 114.554 0.146 0.000 2.901 56 T HA 0.331 4.685 4.350 0.007 0.000 0.301 56 T C -0.352 174.445 174.700 0.161 0.000 1.012 56 T CA -0.295 61.872 62.100 0.111 0.000 1.135 56 T CB 0.389 69.358 68.868 0.168 0.000 0.936 56 T HN 0.336 nan 8.240 nan 0.000 0.539 57 V N 5.246 125.220 119.914 0.100 0.000 2.293 57 V HA 0.290 4.415 4.120 0.007 0.000 0.275 57 V C 0.508 176.674 176.094 0.120 0.000 1.021 57 V CA -0.773 61.609 62.300 0.137 0.000 0.815 57 V CB 0.622 32.546 31.823 0.168 0.000 1.025 57 V HN 0.805 nan 8.190 nan 0.000 0.448 58 I N 3.914 124.576 120.570 0.153 0.000 2.826 58 I HA -0.011 4.164 4.170 0.007 0.000 0.295 58 I C 0.689 176.869 176.117 0.105 0.000 1.213 58 I CA 1.029 62.421 61.300 0.153 0.000 1.436 58 I CB 0.463 38.559 38.000 0.160 0.000 1.348 58 I HN 0.509 nan 8.210 nan 0.000 0.570 59 T N 7.620 122.227 114.554 0.088 0.000 2.821 59 T HA 0.308 4.662 4.350 0.007 0.000 0.307 59 T C -2.230 172.506 174.700 0.061 0.000 1.034 59 T CA -1.219 60.918 62.100 0.062 0.000 0.953 59 T CB 0.926 69.817 68.868 0.039 0.000 0.968 59 T HN 0.309 nan 8.240 nan 0.000 0.462 60 P HA 0.260 nan 4.420 nan 0.000 0.265 60 P C 1.145 178.468 177.300 0.038 0.000 1.193 60 P CA 0.863 63.991 63.100 0.046 0.000 0.765 60 P CB 0.432 32.154 31.700 0.037 0.000 0.823 61 G N 1.800 110.623 108.800 0.037 0.000 2.241 61 G HA2 -0.212 3.752 3.960 0.007 0.000 0.244 61 G HA3 -0.212 3.752 3.960 0.007 0.000 0.244 61 G C 0.452 175.371 174.900 0.030 0.000 0.998 61 G CA 0.004 45.122 45.100 0.030 0.000 0.621 61 G HN 0.866 nan 8.290 nan 0.000 0.519 62 A N 0.543 123.385 122.820 0.036 0.000 2.401 62 A HA 0.661 4.985 4.320 0.007 0.000 0.259 62 A C 1.372 178.980 177.584 0.040 0.000 1.103 62 A CA 0.867 52.922 52.037 0.031 0.000 0.789 62 A CB 0.227 19.244 19.000 0.028 0.000 1.035 62 A HN 1.115 nan 8.150 nan 0.000 0.491 63 R N 1.198 121.716 120.500 0.030 0.000 2.276 63 R HA 0.047 4.391 4.340 0.007 0.000 0.196 63 R C 0.654 176.978 176.300 0.040 0.000 0.961 63 R CA 1.131 57.253 56.100 0.036 0.000 1.024 63 R CB -0.487 29.829 30.300 0.025 0.000 0.940 63 R HN 0.687 nan 8.270 nan 0.000 0.480 64 T N -2.860 111.708 114.554 0.024 0.000 2.844 64 T HA 0.341 4.696 4.350 0.007 0.000 0.274 64 T C 0.803 175.488 174.700 -0.026 0.000 0.991 64 T CA -1.064 61.038 62.100 0.002 0.000 0.983 64 T CB 1.553 70.412 68.868 -0.015 0.000 1.310 64 T HN -0.006 nan 8.240 nan 0.000 0.596 65 R N 0.111 120.534 120.500 -0.129 0.000 2.316 65 R HA 0.265 4.610 4.340 0.007 0.000 0.202 65 R C 1.434 177.660 176.300 -0.124 0.000 1.029 65 R CA 0.761 56.695 56.100 -0.276 0.000 1.018 65 R CB -0.993 29.012 30.300 -0.491 0.000 0.888 65 R HN 1.008 nan 8.270 nan 0.000 0.471 66 G N -0.105 108.662 108.800 -0.054 0.000 2.693 66 G HA2 -0.323 3.641 3.960 0.007 0.000 0.226 66 G HA3 -0.323 3.641 3.960 0.007 0.000 0.226 66 G C 0.387 175.273 174.900 -0.023 0.000 1.354 66 G CA 0.059 45.141 45.100 -0.030 0.000 0.873 66 G HN 0.260 nan 8.290 nan 0.000 0.562 67 T N -2.396 112.125 114.554 -0.055 0.000 3.085 67 T HA 0.458 4.813 4.350 0.007 0.000 0.264 67 T C 0.778 175.299 174.700 -0.300 0.000 1.019 67 T CA 0.358 62.392 62.100 -0.110 0.000 0.910 67 T CB 0.165 68.996 68.868 -0.062 0.000 1.059 67 T HN 0.683 nan 8.240 nan 0.000 0.542 68 R N 1.648 122.002 120.500 -0.244 0.000 2.265 68 R HA 0.706 5.051 4.340 0.007 0.000 0.319 68 R C -0.219 175.888 176.300 -0.323 0.000 1.006 68 R CA -0.702 55.208 56.100 -0.316 0.000 0.880 68 R CB 0.963 31.210 30.300 -0.087 0.000 1.077 68 R HN 0.143 nan 8.270 nan 0.000 0.454 69 R N 2.641 122.859 120.500 -0.470 0.000 2.764 69 R HA 0.499 4.844 4.340 0.007 0.000 0.270 69 R C -0.836 175.366 176.300 -0.164 0.000 1.014 69 R CA -0.887 55.054 56.100 -0.264 0.000 0.904 69 R CB 1.822 31.925 30.300 -0.328 0.000 1.236 69 R HN 0.494 nan 8.270 nan 0.000 0.466 70 I N 2.154 122.761 120.570 0.062 0.000 2.436 70 I HA 0.352 4.526 4.170 0.007 0.000 0.289 70 I C -0.720 175.529 176.117 0.220 0.000 1.010 70 I CA -0.994 60.410 61.300 0.173 0.000 1.098 70 I CB 1.838 39.959 38.000 0.203 0.000 1.266 70 I HN 0.306 nan 8.210 nan 0.000 0.434 71 I N 5.390 126.083 120.570 0.204 0.000 2.354 71 I HA 0.271 4.445 4.170 0.007 0.000 0.292 71 I C 0.535 176.830 176.117 0.295 0.000 0.989 71 I CA -0.176 61.217 61.300 0.154 0.000 1.188 71 I CB 1.924 39.801 38.000 -0.204 0.000 1.342 71 I HN 0.526 nan 8.210 nan 0.000 0.457 72 T N 2.342 117.110 114.554 0.356 0.000 2.907 72 T HA 0.862 5.217 4.350 0.007 0.000 0.284 72 T C 0.131 175.064 174.700 0.388 0.000 1.004 72 T CA -0.748 61.531 62.100 0.298 0.000 1.063 72 T CB 1.575 70.588 68.868 0.241 0.000 0.992 72 T HN 0.697 nan 8.240 nan 0.000 0.483 73 G N 0.383 109.339 108.800 0.261 0.000 2.568 73 G HA2 0.462 4.426 3.960 0.007 0.000 0.313 73 G HA3 0.462 4.426 3.960 0.007 0.000 0.313 73 G C 0.175 174.922 174.900 -0.256 0.000 1.227 73 G CA -0.853 44.335 45.100 0.147 0.000 0.979 73 G HN 0.792 nan 8.290 nan 0.000 0.486 74 E N -0.411 119.274 120.200 -0.860 0.000 2.347 74 E HA 0.102 4.457 4.350 0.007 0.000 0.196 74 E C 1.556 178.038 176.600 -0.196 0.000 1.008 74 E CA 0.342 56.420 56.400 -0.537 0.000 0.852 74 E CB 0.227 29.491 29.700 -0.727 0.000 0.783 74 E HN 0.506 nan 8.360 nan 0.000 0.505 75 A N 1.189 123.973 122.820 -0.060 0.000 2.366 75 A HA 0.150 4.475 4.320 0.007 0.000 0.249 75 A C 0.296 177.871 177.584 -0.015 0.000 1.084 75 A CA -0.305 51.742 52.037 0.016 0.000 0.794 75 A CB 0.357 19.413 19.000 0.093 0.000 1.034 75 A HN -0.024 nan 8.150 nan 0.000 0.491 76 T N 2.308 116.855 114.554 -0.011 0.000 2.871 76 T HA 0.186 4.540 4.350 0.007 0.000 0.296 76 T C 0.587 175.269 174.700 -0.029 0.000 0.998 76 T CA 1.016 63.103 62.100 -0.021 0.000 1.162 76 T CB 0.008 68.868 68.868 -0.014 0.000 0.947 76 T HN 0.714 nan 8.240 nan 0.000 0.536 77 Q N -0.052 119.723 119.800 -0.042 0.000 2.481 77 Q HA -0.218 4.127 4.340 0.007 0.000 0.258 77 Q C 0.214 176.158 176.000 -0.092 0.000 0.961 77 Q CA 0.905 56.674 55.803 -0.056 0.000 1.121 77 Q CB -0.918 27.793 28.738 -0.044 0.000 1.503 77 Q HN 0.842 nan 8.270 nan 0.000 0.544 78 E N 1.613 121.758 120.200 -0.093 0.000 1.814 78 E HA 0.053 4.408 4.350 0.007 0.000 0.264 78 E C -0.852 175.600 176.600 -0.247 0.000 1.179 78 E CA -0.032 56.263 56.400 -0.176 0.000 0.972 78 E CB 0.387 30.072 29.700 -0.025 0.000 1.077 78 E HN 0.075 nan 8.360 nan 0.000 0.417 79 D N 4.074 124.270 120.400 -0.340 0.000 2.593 79 D HA 0.161 4.805 4.640 0.007 0.000 0.251 79 D C -1.038 175.096 176.300 -0.276 0.000 1.140 79 D CA -0.413 53.463 54.000 -0.206 0.000 0.855 79 D CB 1.092 41.851 40.800 -0.069 0.000 1.267 79 D HN 0.350 nan 8.370 nan 0.000 0.532 80 Y N 0.900 121.275 120.300 0.124 0.000 2.387 80 Y HA 0.336 4.889 4.550 0.006 0.000 0.336 80 Y C -0.260 175.801 175.900 0.269 0.000 1.067 80 Y CA -1.010 57.193 58.100 0.173 0.000 1.114 80 Y CB 1.365 39.858 38.460 0.056 0.000 1.208 80 Y HN 0.329 nan 8.280 nan 0.000 0.458 81 Y N 1.595 122.082 120.300 0.312 0.000 2.360 81 Y HA 0.586 5.140 4.550 0.007 0.000 0.337 81 Y C -0.398 175.561 175.900 0.099 0.000 1.039 81 Y CA -0.612 57.590 58.100 0.170 0.000 1.109 81 Y CB 1.773 40.281 38.460 0.078 0.000 1.201 81 Y HN 0.639 nan 8.280 nan 0.000 0.458 82 T N 3.335 117.392 114.554 -0.829 0.000 2.886 82 T HA 0.512 4.866 4.350 0.007 0.000 0.292 82 T C 0.236 174.300 174.700 -1.060 0.000 1.012 82 T CA -0.088 61.488 62.100 -0.874 0.000 0.982 82 T CB 0.910 69.107 68.868 -1.119 0.000 1.018 82 T HN 0.890 nan 8.240 nan 0.000 0.451 83 G N 1.943 110.382 108.800 -0.601 0.000 3.228 83 G HA2 0.218 4.182 3.960 0.007 0.000 0.245 83 G HA3 0.218 4.182 3.960 0.007 0.000 0.245 83 G C 0.065 174.815 174.900 -0.250 0.000 1.051 83 G CA -0.207 44.682 45.100 -0.350 0.000 0.809 83 G HN 0.766 nan 8.290 nan 0.000 0.531 84 D N -1.593 118.622 120.400 -0.308 0.000 2.891 84 D HA 0.114 4.758 4.640 0.007 0.000 0.312 84 D C 0.501 176.686 176.300 -0.191 0.000 1.354 84 D CA -1.166 52.715 54.000 -0.199 0.000 0.838 84 D CB -0.887 39.826 40.800 -0.145 0.000 1.117 84 D HN 0.156 nan 8.370 nan 0.000 0.473 85 H N 1.239 120.031 119.070 -0.464 0.000 2.672 85 H HA -0.287 4.274 4.556 0.008 0.000 0.325 85 H C -0.513 174.539 175.328 -0.459 0.000 1.158 85 H CA 1.133 56.831 56.048 -0.583 0.000 1.134 85 H CB -1.345 28.264 29.762 -0.255 0.000 1.553 85 H HN 0.476 nan 8.280 nan 0.000 0.419 86 Y N -3.835 116.238 120.300 -0.378 0.000 4.907 86 Y HA -0.379 4.176 4.550 0.008 0.000 0.246 86 Y C 1.764 177.503 175.900 -0.268 0.000 0.968 86 Y CA 1.407 59.274 58.100 -0.387 0.000 1.961 86 Y CB -2.051 36.467 38.460 0.096 0.000 1.487 86 Y HN 0.478 nan 8.280 nan 0.000 0.575 87 A N -0.058 122.667 122.820 -0.160 0.000 1.897 87 A HA 0.180 4.505 4.320 0.007 0.000 0.215 87 A C 1.444 178.961 177.584 -0.111 0.000 1.181 87 A CA 1.919 53.917 52.037 -0.065 0.000 0.620 87 A CB -0.249 18.717 19.000 -0.057 0.000 0.821 87 A HN 0.740 nan 8.150 nan 0.000 0.443 88 T N -4.288 110.091 114.554 -0.291 0.000 2.896 88 T HA 0.698 5.053 4.350 0.007 0.000 0.297 88 T C -0.888 173.544 174.700 -0.446 0.000 1.108 88 T CA -0.715 61.268 62.100 -0.194 0.000 1.004 88 T CB 1.521 70.339 68.868 -0.083 0.000 1.159 88 T HN 0.092 nan 8.240 nan 0.000 0.499 89 F N 0.036 119.982 119.950 -0.008 0.000 2.599 89 F HA 0.739 5.272 4.527 0.010 0.000 0.311 89 F C 0.129 175.989 175.800 0.100 0.000 1.076 89 F CA -0.779 57.232 58.000 0.018 0.000 0.937 89 F CB 2.910 41.874 39.000 -0.059 0.000 1.282 89 F HN 0.688 nan 8.300 nan 0.000 0.460 90 S N 1.868 117.807 115.700 0.399 0.000 2.547 90 S HA 0.510 4.985 4.470 0.007 0.000 0.281 90 S C -1.503 173.316 174.600 0.364 0.000 1.118 90 S CA -0.557 57.832 58.200 0.315 0.000 0.947 90 S CB 1.972 65.307 63.200 0.225 0.000 1.053 90 S HN 0.522 nan 8.310 nan 0.000 0.482 91 L N 4.066 125.464 121.223 0.292 0.000 2.410 91 L HA 0.438 4.782 4.340 0.007 0.000 0.273 91 L C -0.672 176.239 176.870 0.067 0.000 1.144 91 L CA 0.226 55.149 54.840 0.139 0.000 0.863 91 L CB -0.128 41.986 42.059 0.091 0.000 1.140 91 L HN 0.591 nan 8.230 nan 0.000 0.463 92 I N 4.703 125.283 120.570 0.015 0.000 2.471 92 I HA 0.107 4.281 4.170 0.007 0.000 0.286 92 I C -0.049 176.056 176.117 -0.019 0.000 1.079 92 I CA -0.040 61.266 61.300 0.009 0.000 1.398 92 I CB 0.617 38.623 38.000 0.011 0.000 1.403 92 I HN 0.573 nan 8.210 nan 0.000 0.530 93 D N 6.372 126.764 120.400 -0.014 0.000 2.427 93 D HA 0.150 4.795 4.640 0.007 0.000 0.226 93 D C 0.424 176.710 176.300 -0.023 0.000 1.076 93 D CA -0.269 53.721 54.000 -0.016 0.000 0.849 93 D CB 1.178 41.973 40.800 -0.007 0.000 1.052 93 D HN 0.480 nan 8.370 nan 0.000 0.515 94 Q N 1.257 121.042 119.800 -0.025 0.000 2.482 94 Q HA -0.013 4.332 4.340 0.007 0.000 0.209 94 Q C 1.406 177.393 176.000 -0.022 0.000 0.961 94 Q CA 0.641 56.428 55.803 -0.026 0.000 0.945 94 Q CB 0.334 29.056 28.738 -0.027 0.000 1.012 94 Q HN 0.534 nan 8.270 nan 0.000 0.515 95 T N -3.187 111.356 114.554 -0.019 0.000 3.107 95 T HA 0.114 4.468 4.350 0.007 0.000 0.249 95 T C 0.818 175.510 174.700 -0.015 0.000 1.096 95 T CA -0.121 61.970 62.100 -0.015 0.000 1.012 95 T CB -0.345 68.516 68.868 -0.012 0.000 0.977 95 T HN 0.356 nan 8.240 nan 0.000 0.527 96 c N 0.000 118.590 118.600 -0.017 0.000 2.653 96 c HA 0.000 4.574 4.570 0.007 0.000 0.325 96 c CA 0.000 56.319 56.329 -0.017 0.000 1.963 96 c CB 0.000 42.502 42.510 -0.013 0.000 2.134 96 c HN 0.000 nan 8.230 nan 0.000 0.568