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 1box_1_A DATA FIRST_RESID 2 DATA SEQUENCE VSGTVcLSAL PPEATDTLNL IASDGPFPYS QDGVVFQSRE SVLPTQSYGY DATA SEQUENCE YHEYTVITPG ARTRGTRRII TGEATQEDYY TGDHYATFSL IDQTc 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.174 176.094 0.133 0.000 1.182 2 V CA 0.000 62.379 62.300 0.132 0.000 1.235 2 V CB 0.000 31.924 31.823 0.167 0.000 1.184 3 S N 1.487 117.278 115.700 0.151 0.000 2.447 3 S HA 0.376 4.840 4.470 -0.009 0.000 0.233 3 S C 0.646 175.304 174.600 0.097 0.000 1.006 3 S CA 1.409 59.676 58.200 0.112 0.000 0.957 3 S CB 0.064 63.329 63.200 0.107 0.000 0.773 3 S HN 1.712 nan 8.310 nan 0.000 0.507 4 G N -0.841 108.028 108.800 0.114 0.000 2.357 4 G HA2 0.186 4.140 3.960 -0.009 0.000 0.289 4 G HA3 0.186 4.140 3.960 -0.009 0.000 0.289 4 G C -1.181 173.781 174.900 0.103 0.000 1.302 4 G CA -0.769 44.385 45.100 0.091 0.000 0.936 4 G HN 0.049 nan 8.290 nan 0.000 0.513 5 T N -0.337 114.261 114.554 0.073 0.000 2.855 5 T HA 0.682 5.026 4.350 -0.009 0.000 0.281 5 T C -0.695 174.031 174.700 0.043 0.000 1.007 5 T CA -0.238 61.898 62.100 0.060 0.000 1.009 5 T CB 1.756 70.647 68.868 0.039 0.000 0.983 5 T HN 1.435 nan 8.240 nan 0.000 0.455 6 V N 2.531 122.465 119.914 0.033 0.000 2.656 6 V HA 0.448 4.562 4.120 -0.009 0.000 0.307 6 V C -0.373 175.711 176.094 -0.017 0.000 1.051 6 V CA -0.770 61.534 62.300 0.007 0.000 0.893 6 V CB 1.274 33.097 31.823 0.001 0.000 0.999 6 V HN 1.115 nan 8.190 nan 0.000 0.426 7 c N 6.117 124.702 118.600 -0.025 0.000 2.637 7 c HA 0.162 4.727 4.570 -0.009 0.000 0.418 7 c C 1.749 175.805 174.090 -0.057 0.000 1.319 7 c CA -0.146 56.163 56.329 -0.034 0.000 1.949 7 c CB 0.403 42.895 42.510 -0.029 0.000 2.639 7 c HN 1.001 nan 8.230 nan 0.000 0.594 8 L N 4.408 125.598 121.223 -0.055 0.000 2.081 8 L HA -0.148 4.186 4.340 -0.009 0.000 0.212 8 L C 2.630 179.454 176.870 -0.075 0.000 1.080 8 L CA 2.635 57.432 54.840 -0.072 0.000 0.754 8 L CB -0.688 41.341 42.059 -0.051 0.000 0.893 8 L HN 0.873 nan 8.230 nan 0.000 0.433 9 S N -1.194 114.474 115.700 -0.054 0.000 2.500 9 S HA -0.065 4.399 4.470 -0.009 0.000 0.239 9 S C 1.851 176.416 174.600 -0.058 0.000 0.989 9 S CA 0.706 58.876 58.200 -0.050 0.000 0.951 9 S CB -0.724 62.455 63.200 -0.035 0.000 0.759 9 S HN 0.503 nan 8.310 nan 0.000 0.523 10 A N 0.607 123.384 122.820 -0.071 0.000 2.195 10 A HA 0.493 4.807 4.320 -0.009 0.000 0.210 10 A C 0.941 178.457 177.584 -0.114 0.000 1.165 10 A CA -0.169 51.824 52.037 -0.074 0.000 0.806 10 A CB -0.197 18.767 19.000 -0.060 0.000 0.847 10 A HN 0.526 nan 8.150 nan 0.000 0.482 11 L N 0.240 121.363 121.223 -0.167 0.000 2.468 11 L HA 0.297 4.631 4.340 -0.009 0.000 0.254 11 L C -2.106 174.658 176.870 -0.177 0.000 1.171 11 L CA -2.196 52.480 54.840 -0.273 0.000 0.809 11 L CB 0.080 41.882 42.059 -0.429 0.000 1.155 11 L HN 0.015 nan 8.230 nan 0.000 0.473 12 P HA 0.020 nan 4.420 nan 0.000 0.267 12 P C -2.117 175.152 177.300 -0.051 0.000 1.201 12 P CA -0.848 62.215 63.100 -0.062 0.000 0.775 12 P CB -0.132 31.563 31.700 -0.007 0.000 0.854 13 P HA -0.157 nan 4.420 nan 0.000 0.219 13 P C 0.954 178.256 177.300 0.003 0.000 1.146 13 P CA 1.368 64.460 63.100 -0.014 0.000 0.808 13 P CB 0.034 31.731 31.700 -0.005 0.000 0.779 14 E N -0.243 119.971 120.200 0.023 0.000 2.265 14 E HA -0.083 4.261 4.350 -0.009 0.000 0.196 14 E C 2.102 178.741 176.600 0.065 0.000 0.996 14 E CA 1.212 57.642 56.400 0.051 0.000 0.832 14 E CB -1.002 28.742 29.700 0.075 0.000 0.756 14 E HN 0.203 nan 8.360 nan 0.000 0.491 15 A N 0.068 122.915 122.820 0.045 0.000 1.969 15 A HA -0.145 4.170 4.320 -0.009 0.000 0.218 15 A C 2.270 179.871 177.584 0.028 0.000 1.169 15 A CA 1.695 53.766 52.037 0.057 0.000 0.635 15 A CB -0.742 18.233 19.000 -0.042 0.000 0.810 15 A HN 0.228 nan 8.150 nan 0.000 0.445 16 T N 0.446 114.999 114.554 -0.000 0.000 2.746 16 T HA -0.133 4.211 4.350 -0.009 0.000 0.267 16 T C 1.481 176.187 174.700 0.009 0.000 1.039 16 T CA 1.589 63.687 62.100 -0.004 0.000 1.142 16 T CB -0.409 68.450 68.868 -0.015 0.000 0.866 16 T HN 0.464 nan 8.240 nan 0.000 0.444 17 D N 0.882 121.295 120.400 0.022 0.000 2.123 17 D HA -0.070 4.564 4.640 -0.009 0.000 0.196 17 D C 2.320 178.647 176.300 0.046 0.000 0.992 17 D CA 1.252 55.268 54.000 0.028 0.000 0.833 17 D CB -0.581 40.244 40.800 0.042 0.000 0.954 17 D HN 0.332 nan 8.370 nan 0.000 0.455 18 T N 1.009 115.609 114.554 0.076 0.000 2.777 18 T HA -0.034 4.310 4.350 -0.009 0.000 0.266 18 T C 2.224 176.951 174.700 0.045 0.000 1.040 18 T CA 0.418 62.582 62.100 0.107 0.000 1.141 18 T CB -0.203 68.753 68.868 0.146 0.000 0.868 18 T HN 0.118 nan 8.240 nan 0.000 0.444 19 L N 1.146 122.380 121.223 0.018 0.000 2.083 19 L HA -0.107 4.228 4.340 -0.009 0.000 0.209 19 L C 2.489 179.341 176.870 -0.030 0.000 1.083 19 L CA 0.896 55.723 54.840 -0.021 0.000 0.752 19 L CB -0.544 41.505 42.059 -0.017 0.000 0.899 19 L HN 0.193 nan 8.230 nan 0.000 0.433 20 N N -0.059 118.631 118.700 -0.017 0.000 2.244 20 N HA -0.088 4.646 4.740 -0.009 0.000 0.183 20 N C 1.911 177.393 175.510 -0.046 0.000 1.016 20 N CA 1.024 54.056 53.050 -0.030 0.000 0.866 20 N CB -0.150 38.322 38.487 -0.025 0.000 0.980 20 N HN 0.294 nan 8.380 nan 0.000 0.430 21 L N 0.327 121.530 121.223 -0.033 0.000 2.093 21 L HA -0.027 4.308 4.340 -0.009 0.000 0.208 21 L C 1.995 178.833 176.870 -0.054 0.000 1.085 21 L CA 0.674 55.455 54.840 -0.098 0.000 0.755 21 L CB -0.303 41.728 42.059 -0.046 0.000 0.904 21 L HN 0.093 nan 8.230 nan 0.000 0.435 22 I N 0.140 120.723 120.570 0.020 0.000 2.226 22 I HA -0.281 3.884 4.170 -0.009 0.000 0.245 22 I C 2.741 178.833 176.117 -0.041 0.000 1.100 22 I CA 1.245 62.515 61.300 -0.050 0.000 1.374 22 I CB -0.415 37.401 38.000 -0.306 0.000 1.057 22 I HN 0.190 nan 8.210 nan 0.000 0.413 23 A N 0.272 123.059 122.820 -0.054 0.000 2.015 23 A HA -0.149 4.166 4.320 -0.009 0.000 0.219 23 A C 2.258 179.813 177.584 -0.048 0.000 1.163 23 A CA 1.778 53.787 52.037 -0.046 0.000 0.646 23 A CB -0.529 18.444 19.000 -0.044 0.000 0.806 23 A HN 0.517 nan 8.150 nan 0.000 0.448 24 S N -1.655 114.003 115.700 -0.071 0.000 2.577 24 S HA 0.147 4.611 4.470 -0.009 0.000 0.219 24 S C 0.184 174.725 174.600 -0.097 0.000 0.962 24 S CA 0.439 58.588 58.200 -0.084 0.000 0.921 24 S CB -0.174 62.961 63.200 -0.107 0.000 0.789 24 S HN 0.472 nan 8.310 nan 0.000 0.497 25 D N 1.558 121.921 120.400 -0.062 0.000 2.723 25 D HA -0.132 4.502 4.640 -0.009 0.000 0.236 25 D C 0.791 176.930 176.300 -0.269 0.000 1.138 25 D CA 1.372 55.364 54.000 -0.014 0.000 0.676 25 D CB -1.447 39.367 40.800 0.022 0.000 1.069 25 D HN 0.998 nan 8.370 nan 0.000 0.430 26 G N -0.204 108.152 108.800 -0.740 0.000 2.568 26 G HA2 -0.234 3.720 3.960 -0.009 0.000 0.222 26 G HA3 -0.234 3.720 3.960 -0.009 0.000 0.222 26 G C -2.518 172.080 174.900 -0.503 0.000 1.321 26 G CA -0.251 44.121 45.100 -1.214 0.000 0.893 26 G HN 0.218 nan 8.290 nan 0.000 0.569 27 P HA 0.582 nan 4.420 nan 0.000 0.275 27 P C -0.731 176.319 177.300 -0.418 0.000 1.228 27 P CA -0.070 62.825 63.100 -0.342 0.000 0.786 27 P CB 0.425 32.043 31.700 -0.137 0.000 0.927 28 F N 2.037 122.008 119.950 0.036 0.000 2.399 28 F HA 0.321 4.842 4.527 -0.009 0.000 0.328 28 F C -0.525 175.263 175.800 -0.020 0.000 1.084 28 F CA -1.852 56.179 58.000 0.051 0.000 1.053 28 F CB 0.185 39.265 39.000 0.133 0.000 1.209 28 F HN 0.275 nan 8.300 nan 0.000 0.502 29 P HA -0.075 nan 4.420 nan 0.000 0.220 29 P C -0.687 176.358 177.300 -0.425 0.000 1.152 29 P CA 1.348 64.308 63.100 -0.233 0.000 0.812 29 P CB 0.253 31.709 31.700 -0.406 0.000 0.792 30 Y N -0.297 120.101 120.300 0.162 0.000 2.485 30 Y HA 0.224 4.769 4.550 -0.009 0.000 0.345 30 Y C 1.897 177.854 175.900 0.094 0.000 0.998 30 Y CA -0.647 57.518 58.100 0.107 0.000 1.059 30 Y CB 1.572 40.083 38.460 0.084 0.000 1.234 30 Y HN -0.205 nan 8.280 nan 0.000 0.461 31 S N -0.169 115.674 115.700 0.240 0.000 2.481 31 S HA -0.120 4.345 4.470 -0.009 0.000 0.231 31 S C 1.079 175.739 174.600 0.100 0.000 0.996 31 S CA 0.779 59.066 58.200 0.145 0.000 0.942 31 S CB -0.032 63.236 63.200 0.113 0.000 0.768 31 S HN 0.718 nan 8.310 nan 0.000 0.520 32 Q N 1.316 121.181 119.800 0.108 0.000 2.482 32 Q HA 0.141 4.476 4.340 -0.009 0.000 0.209 32 Q C -0.649 175.320 176.000 -0.051 0.000 0.961 32 Q CA 0.441 56.262 55.803 0.031 0.000 0.945 32 Q CB -0.288 28.466 28.738 0.028 0.000 1.012 32 Q HN 0.589 nan 8.270 nan 0.000 0.515 33 D N 0.105 120.477 120.400 -0.046 0.000 2.317 33 D HA 0.293 4.927 4.640 -0.009 0.000 0.252 33 D C 1.077 177.033 176.300 -0.574 0.000 1.174 33 D CA 0.585 54.399 54.000 -0.310 0.000 0.866 33 D CB 1.147 41.837 40.800 -0.183 0.000 1.127 33 D HN 0.284 nan 8.370 nan 0.000 0.467 34 G N 1.124 109.340 108.800 -0.974 0.000 2.201 34 G HA2 -0.239 3.715 3.960 -0.009 0.000 0.212 34 G HA3 -0.239 3.715 3.960 -0.009 0.000 0.212 34 G C 0.474 175.230 174.900 -0.241 0.000 0.994 34 G CA 0.074 44.739 45.100 -0.724 0.000 0.644 34 G HN 0.672 nan 8.290 nan 0.000 0.508 35 V N -0.242 119.557 119.914 -0.192 0.000 3.096 35 V HA 0.678 4.793 4.120 -0.009 0.000 0.306 35 V C 1.361 177.455 176.094 -0.000 0.000 1.088 35 V CA -0.605 61.679 62.300 -0.026 0.000 1.129 35 V CB 1.412 33.218 31.823 -0.028 0.000 1.014 35 V HN 0.667 nan 8.190 nan 0.000 0.486 36 V N 4.041 123.925 119.914 -0.051 0.000 2.599 36 V HA 0.091 4.205 4.120 -0.009 0.000 0.300 36 V C 0.104 176.106 176.094 -0.153 0.000 1.034 36 V CA 0.319 62.433 62.300 -0.311 0.000 1.115 36 V CB 0.180 31.698 31.823 -0.508 0.000 0.934 36 V HN 0.792 nan 8.190 nan 0.000 0.485 37 F N 5.008 124.791 119.950 -0.279 0.000 2.410 37 F HA 0.383 4.904 4.527 -0.010 0.000 0.349 37 F C 0.477 176.176 175.800 -0.168 0.000 1.117 37 F CA -0.488 57.390 58.000 -0.204 0.000 1.104 37 F CB 0.950 39.853 39.000 -0.161 0.000 1.122 37 F HN 0.508 nan 8.300 nan 0.000 0.483 38 Q N 4.130 123.473 119.800 -0.762 0.000 2.337 38 Q HA 0.162 4.496 4.340 -0.009 0.000 0.255 38 Q C 0.674 176.149 176.000 -0.875 0.000 0.997 38 Q CA -0.119 55.346 55.803 -0.565 0.000 0.925 38 Q CB 1.068 29.609 28.738 -0.329 0.000 1.212 38 Q HN 0.835 nan 8.270 nan 0.000 0.436 39 S N 0.724 116.126 115.700 -0.496 0.000 2.593 39 S HA -0.051 4.414 4.470 -0.009 0.000 0.217 39 S C 1.692 176.152 174.600 -0.233 0.000 0.966 39 S CA -0.319 57.644 58.200 -0.394 0.000 0.914 39 S CB 0.257 63.399 63.200 -0.098 0.000 0.776 39 S HN 0.381 nan 8.310 nan 0.000 0.523 40 R N 1.917 122.290 120.500 -0.212 0.000 2.113 40 R HA -0.113 4.222 4.340 -0.009 0.000 0.244 40 R C 2.257 178.494 176.300 -0.105 0.000 1.142 40 R CA 2.159 58.183 56.100 -0.128 0.000 0.953 40 R CB -1.389 28.843 30.300 -0.114 0.000 0.860 40 R HN 0.907 nan 8.270 nan 0.000 0.438 41 E N -0.305 119.823 120.200 -0.119 0.000 2.474 41 E HA 0.177 4.522 4.350 -0.009 0.000 0.195 41 E C 0.988 177.578 176.600 -0.017 0.000 1.039 41 E CA 0.394 56.759 56.400 -0.058 0.000 0.881 41 E CB 0.175 29.846 29.700 -0.049 0.000 0.970 41 E HN 0.802 nan 8.360 nan 0.000 0.486 42 S N 0.548 116.233 115.700 -0.025 0.000 2.686 42 S HA 0.244 4.708 4.470 -0.009 0.000 0.270 42 S C 1.401 176.007 174.600 0.010 0.000 1.194 42 S CA -0.190 58.048 58.200 0.064 0.000 0.990 42 S CB 1.471 64.743 63.200 0.120 0.000 1.029 42 S HN 0.493 nan 8.310 nan 0.000 0.560 43 V N -1.050 118.892 119.914 0.047 0.000 3.577 43 V HA 0.402 4.516 4.120 -0.009 0.000 0.294 43 V C 0.347 176.359 176.094 -0.137 0.000 1.317 43 V CA -0.122 62.178 62.300 -0.000 0.000 1.169 43 V CB -1.487 30.392 31.823 0.094 0.000 1.011 43 V HN 0.634 nan 8.190 nan 0.000 0.426 44 L N 0.816 121.845 121.223 -0.324 0.000 2.466 44 L HA 0.437 4.771 4.340 -0.009 0.000 0.257 44 L C -1.891 174.854 176.870 -0.207 0.000 1.189 44 L CA -1.814 52.732 54.840 -0.491 0.000 0.813 44 L CB 0.301 41.805 42.059 -0.925 0.000 1.118 44 L HN 0.100 nan 8.230 nan 0.000 0.471 45 P HA 0.019 nan 4.420 nan 0.000 0.265 45 P C -0.740 176.562 177.300 0.003 0.000 1.193 45 P CA -0.053 63.034 63.100 -0.021 0.000 0.765 45 P CB 0.316 32.029 31.700 0.022 0.000 0.823 46 T N 4.871 119.404 114.554 -0.035 0.000 2.888 46 T HA 0.176 4.520 4.350 -0.009 0.000 0.301 46 T C 0.046 174.677 174.700 -0.114 0.000 1.001 46 T CA 0.088 62.163 62.100 -0.042 0.000 1.147 46 T CB -0.109 68.731 68.868 -0.047 0.000 0.931 46 T HN 0.329 nan 8.240 nan 0.000 0.541 47 Q N 1.215 120.948 119.800 -0.111 0.000 2.462 47 Q HA 0.406 4.740 4.340 -0.009 0.000 0.285 47 Q C -0.411 175.521 176.000 -0.113 0.000 1.035 47 Q CA -0.681 54.962 55.803 -0.267 0.000 0.799 47 Q CB 2.139 30.424 28.738 -0.755 0.000 1.452 47 Q HN 0.593 nan 8.270 nan 0.000 0.404 48 S N 0.107 115.751 115.700 -0.092 0.000 2.600 48 S HA 0.188 4.652 4.470 -0.009 0.000 0.265 48 S C -0.598 174.035 174.600 0.055 0.000 1.325 48 S CA -0.314 57.891 58.200 0.008 0.000 1.002 48 S CB 0.115 63.330 63.200 0.025 0.000 0.921 48 S HN 0.471 nan 8.310 nan 0.000 0.554 49 Y N 1.981 122.268 120.300 -0.022 0.000 2.881 49 Y HA 0.269 4.814 4.550 -0.009 0.000 0.335 49 Y C 1.327 177.219 175.900 -0.013 0.000 1.263 49 Y CA 1.597 59.682 58.100 -0.025 0.000 1.572 49 Y CB -0.209 38.232 38.460 -0.033 0.000 1.237 49 Y HN 0.878 nan 8.280 nan 0.000 0.568 50 G N 3.784 112.163 108.800 -0.702 0.000 2.218 50 G HA2 -0.381 3.574 3.960 -0.009 0.000 0.216 50 G HA3 -0.381 3.574 3.960 -0.009 0.000 0.216 50 G C 0.653 175.368 174.900 -0.308 0.000 0.994 50 G CA 0.304 45.061 45.100 -0.571 0.000 0.637 50 G HN 0.754 nan 8.290 nan 0.000 0.505 51 Y N 0.511 120.603 120.300 -0.346 0.000 2.314 51 Y HA 0.406 4.952 4.550 -0.006 0.000 0.293 51 Y C 0.920 176.591 175.900 -0.382 0.000 1.129 51 Y CA 1.208 59.094 58.100 -0.356 0.000 1.201 51 Y CB 0.143 38.282 38.460 -0.533 0.000 0.999 51 Y HN 0.278 nan 8.280 nan 0.000 0.541 52 Y N -0.600 119.668 120.300 -0.052 0.000 2.446 52 Y HA 0.470 5.014 4.550 -0.010 0.000 0.338 52 Y C -0.659 175.048 175.900 -0.323 0.000 1.055 52 Y CA -1.194 56.908 58.100 0.003 0.000 1.101 52 Y CB 1.303 39.869 38.460 0.177 0.000 1.221 52 Y HN -0.095 nan 8.280 nan 0.000 0.460 53 H N -0.618 118.590 119.070 0.229 0.000 2.821 53 H HA 0.461 5.013 4.556 -0.007 0.000 0.373 53 H C -1.167 174.144 175.328 -0.028 0.000 1.165 53 H CA -1.217 54.857 56.048 0.043 0.000 1.154 53 H CB 1.926 31.680 29.762 -0.013 0.000 1.765 53 H HN 0.607 nan 8.280 nan 0.000 0.549 54 E N 1.321 121.428 120.200 -0.155 0.000 2.227 54 E HA 0.575 4.920 4.350 -0.009 0.000 0.268 54 E C -1.470 174.783 176.600 -0.578 0.000 0.907 54 E CA -0.898 55.398 56.400 -0.173 0.000 0.786 54 E CB 2.152 31.833 29.700 -0.031 0.000 1.191 54 E HN 0.440 nan 8.360 nan 0.000 0.411 55 Y N 0.032 120.339 120.300 0.012 0.000 2.534 55 Y HA 0.299 4.845 4.550 -0.007 0.000 0.345 55 Y C -0.257 175.663 175.900 0.033 0.000 1.031 55 Y CA -1.071 57.019 58.100 -0.017 0.000 1.022 55 Y CB 2.604 41.051 38.460 -0.021 0.000 1.292 55 Y HN 0.460 nan 8.280 nan 0.000 0.459 56 T N 2.513 117.192 114.554 0.207 0.000 2.884 56 T HA 0.377 4.721 4.350 -0.009 0.000 0.298 56 T C -0.376 174.441 174.700 0.196 0.000 0.998 56 T CA -0.424 61.770 62.100 0.157 0.000 1.124 56 T CB 0.558 69.552 68.868 0.210 0.000 0.931 56 T HN 0.307 nan 8.240 nan 0.000 0.531 57 V N 5.030 125.023 119.914 0.131 0.000 2.350 57 V HA 0.315 4.429 4.120 -0.009 0.000 0.276 57 V C 0.580 176.750 176.094 0.128 0.000 1.028 57 V CA -0.794 61.599 62.300 0.155 0.000 0.860 57 V CB 0.929 32.865 31.823 0.189 0.000 0.990 57 V HN 0.795 nan 8.190 nan 0.000 0.453 58 I N 3.886 124.546 120.570 0.150 0.000 2.752 58 I HA 0.061 4.225 4.170 -0.009 0.000 0.287 58 I C 0.675 176.850 176.117 0.095 0.000 1.188 58 I CA 0.624 62.007 61.300 0.139 0.000 1.427 58 I CB 0.873 38.967 38.000 0.157 0.000 1.365 58 I HN 0.544 nan 8.210 nan 0.000 0.585 59 T N 7.292 121.890 114.554 0.073 0.000 2.753 59 T HA 0.288 4.632 4.350 -0.009 0.000 0.297 59 T C -2.256 172.476 174.700 0.052 0.000 0.981 59 T CA -1.161 60.970 62.100 0.053 0.000 0.956 59 T CB 0.889 69.776 68.868 0.031 0.000 0.936 59 T HN 0.319 nan 8.240 nan 0.000 0.463 60 P HA 0.206 nan 4.420 nan 0.000 0.262 60 P C 1.118 178.439 177.300 0.035 0.000 1.182 60 P CA 0.927 64.052 63.100 0.042 0.000 0.761 60 P CB 0.287 32.007 31.700 0.033 0.000 0.795 61 G N 1.820 110.642 108.800 0.037 0.000 2.225 61 G HA2 -0.195 3.759 3.960 -0.009 0.000 0.254 61 G HA3 -0.195 3.759 3.960 -0.009 0.000 0.254 61 G C 0.463 175.380 174.900 0.029 0.000 0.988 61 G CA -0.003 45.115 45.100 0.029 0.000 0.625 61 G HN 0.866 nan 8.290 nan 0.000 0.527 62 A N 0.267 123.107 122.820 0.033 0.000 2.322 62 A HA 0.713 5.027 4.320 -0.009 0.000 0.269 62 A C 1.318 178.922 177.584 0.032 0.000 1.094 62 A CA 0.712 52.764 52.037 0.024 0.000 0.807 62 A CB 0.297 19.307 19.000 0.017 0.000 1.047 62 A HN 1.133 nan 8.150 nan 0.000 0.487 63 R N 0.061 120.574 120.500 0.020 0.000 2.317 63 R HA 0.110 4.444 4.340 -0.009 0.000 0.208 63 R C 0.305 176.621 176.300 0.026 0.000 0.914 63 R CA 0.902 57.019 56.100 0.027 0.000 1.060 63 R CB -0.422 29.889 30.300 0.018 0.000 1.015 63 R HN 0.694 nan 8.270 nan 0.000 0.498 64 T N -3.465 111.094 114.554 0.008 0.000 2.773 64 T HA 0.360 4.704 4.350 -0.009 0.000 0.278 64 T C 0.644 175.311 174.700 -0.056 0.000 1.011 64 T CA -1.119 60.969 62.100 -0.021 0.000 1.014 64 T CB 1.774 70.621 68.868 -0.035 0.000 1.293 64 T HN 0.002 nan 8.240 nan 0.000 0.554 65 R N 0.120 120.527 120.500 -0.154 0.000 2.285 65 R HA 0.261 4.595 4.340 -0.009 0.000 0.213 65 R C 1.573 177.807 176.300 -0.110 0.000 1.068 65 R CA 0.876 56.825 56.100 -0.253 0.000 1.004 65 R CB -1.050 29.010 30.300 -0.399 0.000 0.873 65 R HN 1.020 nan 8.270 nan 0.000 0.467 66 G N -0.025 108.738 108.800 -0.061 0.000 2.598 66 G HA2 -0.360 3.595 3.960 -0.009 0.000 0.244 66 G HA3 -0.360 3.595 3.960 -0.009 0.000 0.244 66 G C 0.430 175.317 174.900 -0.021 0.000 1.302 66 G CA 0.284 45.361 45.100 -0.039 0.000 0.903 66 G HN 0.312 nan 8.290 nan 0.000 0.575 67 T N -2.502 112.026 114.554 -0.043 0.000 3.091 67 T HA 0.480 4.824 4.350 -0.009 0.000 0.277 67 T C 0.719 175.288 174.700 -0.218 0.000 0.996 67 T CA 0.343 62.414 62.100 -0.047 0.000 0.897 67 T CB 0.272 69.104 68.868 -0.060 0.000 1.109 67 T HN 0.690 nan 8.240 nan 0.000 0.534 68 R N 1.614 122.003 120.500 -0.184 0.000 2.312 68 R HA 0.729 5.064 4.340 -0.009 0.000 0.311 68 R C -0.301 175.852 176.300 -0.246 0.000 1.004 68 R CA -0.743 55.203 56.100 -0.256 0.000 0.902 68 R CB 0.987 31.260 30.300 -0.044 0.000 1.073 68 R HN 0.118 nan 8.270 nan 0.000 0.457 69 R N 2.490 122.762 120.500 -0.380 0.000 2.739 69 R HA 0.486 4.820 4.340 -0.009 0.000 0.271 69 R C -0.776 175.470 176.300 -0.090 0.000 1.010 69 R CA -0.895 55.093 56.100 -0.187 0.000 0.897 69 R CB 1.697 31.851 30.300 -0.245 0.000 1.236 69 R HN 0.496 nan 8.270 nan 0.000 0.466 70 I N 2.052 122.688 120.570 0.110 0.000 2.474 70 I HA 0.345 4.510 4.170 -0.009 0.000 0.294 70 I C -0.558 175.702 176.117 0.238 0.000 1.005 70 I CA -1.050 60.371 61.300 0.202 0.000 1.113 70 I CB 1.659 39.797 38.000 0.229 0.000 1.289 70 I HN 0.242 nan 8.210 nan 0.000 0.436 71 I N 4.843 125.552 120.570 0.231 0.000 2.404 71 I HA 0.300 4.464 4.170 -0.009 0.000 0.293 71 I C 0.482 176.809 176.117 0.351 0.000 0.992 71 I CA -0.758 60.663 61.300 0.200 0.000 1.149 71 I CB 1.611 39.554 38.000 -0.095 0.000 1.315 71 I HN 0.511 nan 8.210 nan 0.000 0.446 72 T N 2.181 116.975 114.554 0.400 0.000 2.907 72 T HA 0.863 5.207 4.350 -0.009 0.000 0.284 72 T C 0.186 175.132 174.700 0.411 0.000 1.004 72 T CA -0.716 61.590 62.100 0.343 0.000 1.063 72 T CB 1.733 70.769 68.868 0.280 0.000 0.992 72 T HN 0.723 nan 8.240 nan 0.000 0.483 73 G N 0.336 109.322 108.800 0.308 0.000 2.667 73 G HA2 0.445 4.399 3.960 -0.009 0.000 0.310 73 G HA3 0.445 4.399 3.960 -0.009 0.000 0.310 73 G C 0.239 174.977 174.900 -0.270 0.000 1.259 73 G CA -0.778 44.355 45.100 0.055 0.000 1.019 73 G HN 0.798 nan 8.290 nan 0.000 0.496 74 E N -0.646 119.044 120.200 -0.849 0.000 2.285 74 E HA 0.116 4.460 4.350 -0.009 0.000 0.194 74 E C 1.567 178.056 176.600 -0.186 0.000 0.997 74 E CA 0.300 56.401 56.400 -0.498 0.000 0.845 74 E CB 0.203 29.469 29.700 -0.723 0.000 0.782 74 E HN 0.492 nan 8.360 nan 0.000 0.491 75 A N 1.071 123.847 122.820 -0.073 0.000 2.366 75 A HA 0.142 4.456 4.320 -0.009 0.000 0.249 75 A C 0.258 177.837 177.584 -0.009 0.000 1.084 75 A CA -0.249 51.794 52.037 0.010 0.000 0.794 75 A CB 0.364 19.413 19.000 0.082 0.000 1.034 75 A HN -0.020 nan 8.150 nan 0.000 0.491 76 T N 2.435 116.986 114.554 -0.005 0.000 2.831 76 T HA 0.185 4.530 4.350 -0.009 0.000 0.291 76 T C 0.424 175.113 174.700 -0.018 0.000 0.981 76 T CA 1.071 63.164 62.100 -0.013 0.000 1.174 76 T CB -0.236 68.628 68.868 -0.007 0.000 0.929 76 T HN 0.688 nan 8.240 nan 0.000 0.532 77 Q N 0.163 119.946 119.800 -0.029 0.000 2.494 77 Q HA -0.207 4.127 4.340 -0.009 0.000 0.272 77 Q C 0.073 176.032 176.000 -0.069 0.000 1.145 77 Q CA 0.717 56.495 55.803 -0.042 0.000 0.943 77 Q CB -0.979 27.737 28.738 -0.037 0.000 1.338 77 Q HN 0.806 nan 8.270 nan 0.000 0.492 78 E N 1.408 121.571 120.200 -0.061 0.000 2.014 78 E HA 0.159 4.503 4.350 -0.009 0.000 0.275 78 E C -0.856 175.643 176.600 -0.168 0.000 0.997 78 E CA -0.137 56.190 56.400 -0.122 0.000 0.804 78 E CB 0.586 30.302 29.700 0.027 0.000 1.090 78 E HN 0.091 nan 8.360 nan 0.000 0.401 79 D N 3.709 123.909 120.400 -0.334 0.000 2.934 79 D HA 0.220 4.855 4.640 -0.009 0.000 0.230 79 D C -1.218 174.894 176.300 -0.314 0.000 1.204 79 D CA -0.407 53.483 54.000 -0.183 0.000 0.873 79 D CB 1.391 42.160 40.800 -0.052 0.000 1.645 79 D HN 0.364 nan 8.370 nan 0.000 0.502 80 Y N 0.540 120.925 120.300 0.141 0.000 2.446 80 Y HA 0.357 4.902 4.550 -0.008 0.000 0.345 80 Y C -0.555 175.501 175.900 0.260 0.000 0.984 80 Y CA -1.052 57.159 58.100 0.184 0.000 1.058 80 Y CB 1.777 40.305 38.460 0.113 0.000 1.220 80 Y HN 0.322 nan 8.280 nan 0.000 0.455 81 Y N 1.531 121.995 120.300 0.273 0.000 2.360 81 Y HA 0.590 5.134 4.550 -0.010 0.000 0.337 81 Y C -0.375 175.574 175.900 0.081 0.000 1.039 81 Y CA -0.664 57.524 58.100 0.147 0.000 1.109 81 Y CB 1.756 40.260 38.460 0.072 0.000 1.201 81 Y HN 0.620 nan 8.280 nan 0.000 0.458 82 T N 3.291 117.388 114.554 -0.763 0.000 2.861 82 T HA 0.503 4.847 4.350 -0.009 0.000 0.287 82 T C 0.436 174.471 174.700 -1.108 0.000 1.003 82 T CA -0.111 61.465 62.100 -0.874 0.000 0.977 82 T CB 0.937 69.173 68.868 -1.053 0.000 0.996 82 T HN 0.891 nan 8.240 nan 0.000 0.448 83 G N 1.964 110.353 108.800 -0.685 0.000 3.159 83 G HA2 0.204 4.158 3.960 -0.009 0.000 0.232 83 G HA3 0.204 4.158 3.960 -0.009 0.000 0.232 83 G C 0.181 174.921 174.900 -0.266 0.000 1.116 83 G CA -0.075 44.790 45.100 -0.391 0.000 0.767 83 G HN 0.788 nan 8.290 nan 0.000 0.547 84 D N -1.869 118.338 120.400 -0.321 0.000 2.895 84 D HA 0.089 4.723 4.640 -0.009 0.000 0.350 84 D C 0.425 176.616 176.300 -0.181 0.000 1.389 84 D CA -1.116 52.768 54.000 -0.194 0.000 0.812 84 D CB -1.241 39.470 40.800 -0.149 0.000 1.164 84 D HN 0.205 nan 8.370 nan 0.000 0.455 85 H N 1.058 119.837 119.070 -0.485 0.000 2.756 85 H HA -0.285 4.266 4.556 -0.009 0.000 0.315 85 H C -0.616 174.449 175.328 -0.438 0.000 1.210 85 H CA 1.225 56.913 56.048 -0.601 0.000 1.150 85 H CB -1.314 28.293 29.762 -0.258 0.000 1.463 85 H HN 0.447 nan 8.280 nan 0.000 0.427 86 Y N -4.428 115.638 120.300 -0.389 0.000 4.786 86 Y HA -0.338 4.205 4.550 -0.010 0.000 0.243 86 Y C 1.603 177.327 175.900 -0.294 0.000 1.027 86 Y CA 1.170 59.006 58.100 -0.439 0.000 2.052 86 Y CB -2.050 36.396 38.460 -0.024 0.000 1.578 86 Y HN 0.442 nan 8.280 nan 0.000 0.655 87 A N -0.208 122.507 122.820 -0.175 0.000 1.878 87 A HA 0.244 4.558 4.320 -0.009 0.000 0.213 87 A C 1.372 178.872 177.584 -0.140 0.000 1.192 87 A CA 1.775 53.768 52.037 -0.074 0.000 0.619 87 A CB -0.121 18.849 19.000 -0.050 0.000 0.837 87 A HN 0.663 nan 8.150 nan 0.000 0.446 88 T N -3.891 110.473 114.554 -0.317 0.000 2.906 88 T HA 0.707 5.052 4.350 -0.009 0.000 0.295 88 T C -0.897 173.535 174.700 -0.448 0.000 1.061 88 T CA -0.648 61.324 62.100 -0.214 0.000 1.000 88 T CB 1.532 70.349 68.868 -0.084 0.000 1.103 88 T HN 0.056 nan 8.240 nan 0.000 0.486 89 F N 0.180 120.128 119.950 -0.003 0.000 2.588 89 F HA 0.735 5.256 4.527 -0.010 0.000 0.314 89 F C 0.254 176.122 175.800 0.113 0.000 1.069 89 F CA -0.732 57.284 58.000 0.027 0.000 0.931 89 F CB 2.866 41.846 39.000 -0.035 0.000 1.260 89 F HN 0.677 nan 8.300 nan 0.000 0.465 90 S N 1.854 117.786 115.700 0.387 0.000 2.542 90 S HA 0.569 5.034 4.470 -0.009 0.000 0.293 90 S C -1.427 173.381 174.600 0.347 0.000 1.089 90 S CA -0.601 57.784 58.200 0.308 0.000 0.961 90 S CB 2.056 65.389 63.200 0.221 0.000 1.062 90 S HN 0.522 nan 8.310 nan 0.000 0.483 91 L N 3.390 124.762 121.223 0.249 0.000 2.367 91 L HA 0.481 4.815 4.340 -0.009 0.000 0.275 91 L C -0.814 176.071 176.870 0.024 0.000 1.129 91 L CA 0.186 55.059 54.840 0.054 0.000 0.839 91 L CB -0.017 42.056 42.059 0.023 0.000 1.133 91 L HN 0.584 nan 8.230 nan 0.000 0.453 92 I N 4.428 124.979 120.570 -0.031 0.000 2.395 92 I HA 0.178 4.342 4.170 -0.009 0.000 0.289 92 I C -0.279 175.815 176.117 -0.038 0.000 1.023 92 I CA -0.251 61.040 61.300 -0.015 0.000 1.350 92 I CB 1.008 39.004 38.000 -0.007 0.000 1.409 92 I HN 0.574 nan 8.210 nan 0.000 0.507 93 D N 5.939 126.324 120.400 -0.026 0.000 2.427 93 D HA 0.154 4.788 4.640 -0.009 0.000 0.226 93 D C 0.405 176.688 176.300 -0.028 0.000 1.076 93 D CA -0.264 53.720 54.000 -0.026 0.000 0.849 93 D CB 1.264 42.055 40.800 -0.016 0.000 1.052 93 D HN 0.474 nan 8.370 nan 0.000 0.515 94 Q N 1.297 121.080 119.800 -0.030 0.000 2.482 94 Q HA -0.026 4.309 4.340 -0.009 0.000 0.209 94 Q C 1.317 177.302 176.000 -0.024 0.000 0.961 94 Q CA 0.732 56.518 55.803 -0.028 0.000 0.945 94 Q CB 0.300 29.021 28.738 -0.028 0.000 1.012 94 Q HN 0.545 nan 8.270 nan 0.000 0.515 95 T N -3.340 111.201 114.554 -0.021 0.000 3.086 95 T HA 0.148 4.492 4.350 -0.009 0.000 0.250 95 T C 0.685 175.375 174.700 -0.016 0.000 1.074 95 T CA -0.198 61.892 62.100 -0.017 0.000 0.988 95 T CB -0.370 68.490 68.868 -0.013 0.000 0.988 95 T HN 0.347 nan 8.240 nan 0.000 0.530 96 c N 0.000 118.589 118.600 -0.019 0.000 2.653 96 c HA 0.000 4.564 4.570 -0.009 0.000 0.325 96 c CA 0.000 56.318 56.329 -0.018 0.000 1.963 96 c CB 0.000 42.501 42.510 -0.014 0.000 2.134 96 c HN 0.000 nan 8.230 nan 0.000 0.568