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 1no5_1_A DATA FIRST_RESID 6 DATA SEQUENCE QLDIKSEELA IVKTILQQLV PDYTVWAFGS RVKGKAKKYS DLDLAIISEE DATA SEQUENCE PLDFLARDRL KEAFSESDLP WRVDLLDWAT TSEDFREIIR KVYVVIQEKE 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.972 176.000 -0.046 0.000 1.003 6 Q CA 0.000 55.771 55.803 -0.054 0.000 1.022 6 Q CB 0.000 28.712 28.738 -0.044 0.000 1.108 7 L N 2.558 123.758 121.223 -0.037 0.000 2.270 7 L HA 0.378 4.716 4.340 -0.004 0.000 0.286 7 L C -0.892 175.954 176.870 -0.039 0.000 1.059 7 L CA 0.192 55.010 54.840 -0.036 0.000 0.839 7 L CB 0.699 42.750 42.059 -0.014 0.000 1.221 7 L HN 0.642 nan 8.230 nan 0.000 0.431 8 D N 6.331 126.693 120.400 -0.064 0.000 2.545 8 D HA 0.240 4.878 4.640 -0.004 0.000 0.227 8 D C -0.339 175.914 176.300 -0.078 0.000 1.150 8 D CA 0.192 54.154 54.000 -0.064 0.000 1.046 8 D CB -0.369 40.383 40.800 -0.080 0.000 1.098 8 D HN 0.519 nan 8.370 nan 0.000 0.502 9 I N -2.068 118.495 120.570 -0.012 0.000 3.095 9 I HA 0.518 4.686 4.170 -0.004 0.000 0.310 9 I C -0.630 175.546 176.117 0.099 0.000 1.196 9 I CA -1.337 60.008 61.300 0.075 0.000 0.985 9 I CB 1.815 39.905 38.000 0.150 0.000 1.250 9 I HN -0.277 nan 8.210 nan 0.000 0.446 10 K N 1.706 122.195 120.400 0.150 0.000 2.237 10 K HA 0.296 4.613 4.320 -0.004 0.000 0.270 10 K C 0.923 177.577 176.600 0.090 0.000 1.015 10 K CA -0.338 56.010 56.287 0.101 0.000 0.949 10 K CB 1.237 33.795 32.500 0.095 0.000 0.976 10 K HN 0.619 nan 8.250 nan 0.000 0.472 11 S N 2.234 117.969 115.700 0.059 0.000 2.378 11 S HA -0.310 4.157 4.470 -0.004 0.000 0.229 11 S C 2.355 176.986 174.600 0.052 0.000 1.052 11 S CA 2.182 60.411 58.200 0.049 0.000 1.084 11 S CB -0.288 62.931 63.200 0.033 0.000 0.950 11 S HN 0.830 nan 8.310 nan 0.000 0.440 12 E N 1.135 121.362 120.200 0.045 0.000 2.072 12 E HA -0.176 4.171 4.350 -0.004 0.000 0.191 12 E C 1.672 178.299 176.600 0.045 0.000 0.985 12 E CA 1.437 57.857 56.400 0.034 0.000 0.801 12 E CB -0.879 28.831 29.700 0.017 0.000 0.750 12 E HN 0.818 nan 8.360 nan 0.000 0.452 13 E N -0.225 120.015 120.200 0.067 0.000 2.077 13 E HA -0.105 4.242 4.350 -0.004 0.000 0.193 13 E C 2.222 178.911 176.600 0.148 0.000 0.989 13 E CA 1.139 57.598 56.400 0.098 0.000 0.800 13 E CB -0.189 29.626 29.700 0.191 0.000 0.746 13 E HN 0.398 nan 8.360 nan 0.000 0.452 14 L N 1.145 122.451 121.223 0.140 0.000 2.046 14 L HA -0.121 4.216 4.340 -0.004 0.000 0.208 14 L C 2.220 179.157 176.870 0.111 0.000 1.077 14 L CA 1.974 56.894 54.840 0.133 0.000 0.747 14 L CB -0.557 41.562 42.059 0.100 0.000 0.896 14 L HN 0.054 nan 8.230 nan 0.000 0.432 15 A N -0.442 122.427 122.820 0.081 0.000 1.930 15 A HA -0.146 4.171 4.320 -0.004 0.000 0.217 15 A C 2.235 179.859 177.584 0.067 0.000 1.175 15 A CA 1.867 53.942 52.037 0.064 0.000 0.627 15 A CB -0.825 18.201 19.000 0.043 0.000 0.815 15 A HN 0.496 nan 8.150 nan 0.000 0.443 16 I N -0.413 120.197 120.570 0.068 0.000 2.127 16 I HA -0.259 3.909 4.170 -0.004 0.000 0.241 16 I C 2.392 178.578 176.117 0.115 0.000 1.075 16 I CA 1.429 62.768 61.300 0.064 0.000 1.334 16 I CB -0.406 37.621 38.000 0.045 0.000 1.040 16 I HN 0.161 nan 8.210 nan 0.000 0.405 17 V N 0.631 120.666 119.914 0.202 0.000 2.287 17 V HA -0.334 3.784 4.120 -0.004 0.000 0.248 17 V C 2.491 178.711 176.094 0.210 0.000 1.053 17 V CA 1.865 64.360 62.300 0.325 0.000 1.027 17 V CB -0.744 31.279 31.823 0.333 0.000 0.646 17 V HN 0.378 nan 8.190 nan 0.000 0.447 18 K N -0.348 120.141 120.400 0.147 0.000 2.103 18 K HA -0.171 4.146 4.320 -0.004 0.000 0.207 18 K C 2.227 178.868 176.600 0.069 0.000 1.048 18 K CA 1.952 58.303 56.287 0.107 0.000 0.930 18 K CB -0.423 32.130 32.500 0.088 0.000 0.716 18 K HN 0.532 nan 8.250 nan 0.000 0.444 19 T N 1.629 116.211 114.554 0.046 0.000 2.777 19 T HA -0.056 4.291 4.350 -0.004 0.000 0.266 19 T C 1.965 176.650 174.700 -0.025 0.000 1.040 19 T CA 0.890 62.996 62.100 0.010 0.000 1.141 19 T CB -0.115 68.752 68.868 -0.002 0.000 0.868 19 T HN 0.126 nan 8.240 nan 0.000 0.444 20 I N 0.801 121.333 120.570 -0.062 0.000 2.208 20 I HA -0.154 4.014 4.170 -0.004 0.000 0.245 20 I C 2.195 178.232 176.117 -0.133 0.000 1.097 20 I CA 1.209 62.399 61.300 -0.183 0.000 1.363 20 I CB -0.318 37.418 38.000 -0.440 0.000 1.051 20 I HN 0.203 nan 8.210 nan 0.000 0.413 21 L N -0.022 121.186 121.223 -0.025 0.000 2.056 21 L HA -0.228 4.109 4.340 -0.004 0.000 0.207 21 L C 2.674 179.564 176.870 0.033 0.000 1.078 21 L CA 1.317 56.180 54.840 0.039 0.000 0.749 21 L CB -0.677 41.458 42.059 0.126 0.000 0.901 21 L HN 0.385 nan 8.230 nan 0.000 0.433 22 Q N 0.292 120.110 119.800 0.031 0.000 2.167 22 Q HA -0.222 4.115 4.340 -0.004 0.000 0.202 22 Q C 1.917 177.922 176.000 0.009 0.000 0.970 22 Q CA 1.443 57.264 55.803 0.030 0.000 0.855 22 Q CB 0.071 28.826 28.738 0.029 0.000 0.911 22 Q HN 0.620 nan 8.270 nan 0.000 0.438 23 Q N -0.363 119.427 119.800 -0.018 0.000 2.269 23 Q HA 0.050 4.388 4.340 -0.004 0.000 0.201 23 Q C 1.951 177.931 176.000 -0.034 0.000 0.946 23 Q CA 0.637 56.424 55.803 -0.027 0.000 0.877 23 Q CB 0.396 29.106 28.738 -0.047 0.000 0.963 23 Q HN 0.363 nan 8.270 nan 0.000 0.472 24 L N -0.192 121.002 121.223 -0.049 0.000 2.425 24 L HA 0.098 4.436 4.340 -0.004 0.000 0.215 24 L C 0.859 177.715 176.870 -0.024 0.000 1.065 24 L CA 0.150 54.955 54.840 -0.059 0.000 0.842 24 L CB 0.966 42.957 42.059 -0.114 0.000 1.033 24 L HN 0.023 nan 8.230 nan 0.000 0.474 25 V N -4.286 115.636 119.914 0.014 0.000 2.575 25 V HA 0.314 4.431 4.120 -0.004 0.000 0.281 25 V C -2.086 174.127 176.094 0.198 0.000 1.087 25 V CA -0.898 61.461 62.300 0.098 0.000 1.193 25 V CB 0.271 32.057 31.823 -0.062 0.000 1.426 25 V HN -0.057 nan 8.190 nan 0.000 0.623 26 P HA 0.033 nan 4.420 nan 0.000 0.229 26 P C 0.293 177.652 177.300 0.098 0.000 1.160 26 P CA 0.911 64.071 63.100 0.101 0.000 0.777 26 P CB 0.331 32.065 31.700 0.057 0.000 0.814 27 D N -0.870 119.602 120.400 0.120 0.000 2.413 27 D HA 0.078 4.716 4.640 -0.004 0.000 0.237 27 D C -0.243 175.914 176.300 -0.239 0.000 1.171 27 D CA 0.298 54.268 54.000 -0.050 0.000 0.839 27 D CB -0.572 40.158 40.800 -0.117 0.000 0.950 27 D HN 0.253 nan 8.370 nan 0.000 0.499 28 Y N -0.242 120.053 120.300 -0.009 0.000 2.425 28 Y HA 0.239 4.786 4.550 -0.005 0.000 0.344 28 Y C 0.716 176.597 175.900 -0.031 0.000 0.969 28 Y CA -0.875 57.209 58.100 -0.027 0.000 1.052 28 Y CB 1.677 40.128 38.460 -0.015 0.000 1.215 28 Y HN -0.348 nan 8.280 nan 0.000 0.451 29 T N 3.434 118.009 114.554 0.035 0.000 2.884 29 T HA 0.472 4.820 4.350 -0.004 0.000 0.298 29 T C -0.585 174.094 174.700 -0.036 0.000 0.998 29 T CA -0.274 61.821 62.100 -0.009 0.000 1.124 29 T CB 0.291 69.085 68.868 -0.124 0.000 0.931 29 T HN 0.328 nan 8.240 nan 0.000 0.531 30 V N 3.768 123.724 119.914 0.070 0.000 2.577 30 V HA 0.454 4.572 4.120 -0.004 0.000 0.303 30 V C -1.164 175.131 176.094 0.335 0.000 1.042 30 V CA -1.068 61.299 62.300 0.113 0.000 0.872 30 V CB 1.786 33.705 31.823 0.160 0.000 0.998 30 V HN 0.797 nan 8.190 nan 0.000 0.423 31 W N 2.367 123.709 121.300 0.071 0.000 2.587 31 W HA 0.811 5.470 4.660 -0.002 0.000 0.324 31 W C 0.191 176.848 176.519 0.229 0.000 1.040 31 W CA -1.489 55.935 57.345 0.133 0.000 1.222 31 W CB 1.806 31.266 29.460 -0.000 0.000 1.381 31 W HN 0.661 nan 8.180 nan 0.000 0.483 32 A N 4.757 127.833 122.820 0.427 0.000 2.331 32 A HA 0.823 5.140 4.320 -0.004 0.000 0.283 32 A C -0.849 176.967 177.584 0.388 0.000 1.142 32 A CA -0.142 52.059 52.037 0.274 0.000 0.812 32 A CB 0.113 19.181 19.000 0.113 0.000 1.074 32 A HN 0.572 nan 8.150 nan 0.000 0.497 33 F N 0.577 120.614 119.950 0.144 0.000 2.922 33 F HA 0.896 5.420 4.527 -0.005 0.000 0.345 33 F C 0.533 176.376 175.800 0.071 0.000 1.209 33 F CA -0.464 57.615 58.000 0.132 0.000 1.018 33 F CB 0.357 39.468 39.000 0.186 0.000 1.472 33 F HN 1.630 nan 8.300 nan 0.000 0.521 34 G N 0.563 109.462 108.800 0.165 0.000 2.725 34 G HA2 -0.086 3.872 3.960 -0.004 0.000 0.220 34 G HA3 -0.086 3.872 3.960 -0.004 0.000 0.220 34 G C 0.483 175.360 174.900 -0.039 0.000 1.357 34 G CA 0.259 45.345 45.100 -0.024 0.000 0.866 34 G HN 1.824 nan 8.290 nan 0.000 0.548 35 S N -0.601 115.056 115.700 -0.073 0.000 2.447 35 S HA -0.068 4.399 4.470 -0.004 0.000 0.233 35 S C 1.949 176.493 174.600 -0.093 0.000 1.006 35 S CA 1.633 59.796 58.200 -0.061 0.000 0.957 35 S CB -0.131 63.030 63.200 -0.065 0.000 0.773 35 S HN 0.763 nan 8.310 nan 0.000 0.507 36 R N 0.963 121.373 120.500 -0.149 0.000 2.307 36 R HA 0.095 4.432 4.340 -0.004 0.000 0.199 36 R C 1.764 178.006 176.300 -0.098 0.000 1.000 36 R CA 0.998 57.002 56.100 -0.160 0.000 1.023 36 R CB -0.310 29.831 30.300 -0.264 0.000 0.908 36 R HN 0.608 nan 8.270 nan 0.000 0.473 37 V N -3.022 116.860 119.914 -0.054 0.000 3.621 37 V HA 0.203 4.320 4.120 -0.004 0.000 0.285 37 V C 0.947 177.026 176.094 -0.024 0.000 1.346 37 V CA 0.410 62.693 62.300 -0.027 0.000 1.104 37 V CB 0.165 31.997 31.823 0.015 0.000 0.913 37 V HN -0.042 nan 8.190 nan 0.000 0.432 38 K N 1.133 121.519 120.400 -0.023 0.000 2.514 38 K HA 0.485 4.802 4.320 -0.004 0.000 0.207 38 K C 1.404 177.990 176.600 -0.023 0.000 1.035 38 K CA 0.412 56.691 56.287 -0.014 0.000 1.113 38 K CB 0.365 32.868 32.500 0.005 0.000 0.846 38 K HN 0.609 nan 8.250 nan 0.000 0.491 39 G N 1.796 110.575 108.800 -0.035 0.000 2.200 39 G HA2 -0.356 3.602 3.960 -0.004 0.000 0.267 39 G HA3 -0.356 3.602 3.960 -0.004 0.000 0.267 39 G C 0.493 175.373 174.900 -0.034 0.000 0.993 39 G CA 0.909 45.989 45.100 -0.035 0.000 0.701 39 G HN 0.366 nan 8.290 nan 0.000 0.524 40 K N 0.103 120.481 120.400 -0.036 0.000 2.593 40 K HA 0.577 4.895 4.320 -0.004 0.000 0.208 40 K C 1.019 177.592 176.600 -0.045 0.000 1.051 40 K CA 0.296 56.565 56.287 -0.031 0.000 1.111 40 K CB 0.855 33.344 32.500 -0.018 0.000 0.849 40 K HN 0.485 nan 8.250 nan 0.000 0.479 41 A N 1.561 124.341 122.820 -0.067 0.000 2.454 41 A HA 0.174 4.492 4.320 -0.004 0.000 0.260 41 A C -0.212 177.329 177.584 -0.072 0.000 1.106 41 A CA 0.069 52.049 52.037 -0.095 0.000 0.780 41 A CB 0.196 19.111 19.000 -0.141 0.000 1.044 41 A HN 0.207 nan 8.150 nan 0.000 0.498 42 K N 1.271 121.634 120.400 -0.063 0.000 2.090 42 K HA 0.228 4.545 4.320 -0.004 0.000 0.249 42 K C 1.029 177.594 176.600 -0.058 0.000 0.995 42 K CA -0.526 55.739 56.287 -0.035 0.000 0.914 42 K CB 1.311 33.813 32.500 0.002 0.000 1.057 42 K HN 0.724 nan 8.250 nan 0.000 0.462 43 K N 0.546 120.905 120.400 -0.067 0.000 2.074 43 K HA -0.198 4.120 4.320 -0.004 0.000 0.209 43 K C 0.596 177.067 176.600 -0.215 0.000 1.048 43 K CA 1.874 58.055 56.287 -0.177 0.000 0.926 43 K CB -0.037 32.282 32.500 -0.301 0.000 0.713 43 K HN 0.530 nan 8.250 nan 0.000 0.444 44 Y N 0.681 121.026 120.300 0.075 0.000 2.625 44 Y HA 0.277 4.826 4.550 -0.002 0.000 0.285 44 Y C 0.033 175.961 175.900 0.046 0.000 1.168 44 Y CA -0.823 57.343 58.100 0.110 0.000 1.250 44 Y CB 0.709 39.219 38.460 0.084 0.000 1.130 44 Y HN -0.111 nan 8.280 nan 0.000 0.526 45 S N 1.724 117.449 115.700 0.040 0.000 2.560 45 S HA -0.023 4.444 4.470 -0.004 0.000 0.284 45 S C 0.149 174.663 174.600 -0.143 0.000 1.327 45 S CA -0.556 57.607 58.200 -0.062 0.000 1.055 45 S CB 0.083 63.200 63.200 -0.140 0.000 0.868 45 S HN 0.443 nan 8.310 nan 0.000 0.506 46 D N 0.943 121.282 120.400 -0.101 0.000 2.393 46 D HA 0.196 4.833 4.640 -0.004 0.000 0.246 46 D C -0.244 175.840 176.300 -0.359 0.000 1.275 46 D CA -0.632 53.294 54.000 -0.124 0.000 0.979 46 D CB 0.246 41.008 40.800 -0.063 0.000 1.101 46 D HN 0.250 nan 8.370 nan 0.000 0.505 47 L N 0.354 121.363 121.223 -0.356 0.000 2.294 47 L HA 0.319 4.656 4.340 -0.004 0.000 0.283 47 L C -1.224 175.453 176.870 -0.322 0.000 1.015 47 L CA -0.534 54.044 54.840 -0.437 0.000 0.831 47 L CB 0.916 42.675 42.059 -0.500 0.000 1.217 47 L HN 0.208 nan 8.230 nan 0.000 0.420 48 D N 6.804 126.951 120.400 -0.422 0.000 2.317 48 D HA 0.301 4.939 4.640 -0.004 0.000 0.252 48 D C -0.556 175.456 176.300 -0.480 0.000 1.174 48 D CA 0.214 53.855 54.000 -0.599 0.000 0.866 48 D CB 1.552 41.629 40.800 -1.205 0.000 1.127 48 D HN 0.464 nan 8.370 nan 0.000 0.467 49 L N 1.735 122.884 121.223 -0.122 0.000 2.349 49 L HA 0.491 4.828 4.340 -0.004 0.000 0.278 49 L C 0.109 177.206 176.870 0.379 0.000 0.996 49 L CA -0.984 53.940 54.840 0.140 0.000 0.825 49 L CB 1.869 43.972 42.059 0.074 0.000 1.243 49 L HN 0.295 nan 8.230 nan 0.000 0.412 50 A N 5.255 128.389 122.820 0.523 0.000 2.276 50 A HA 0.591 4.909 4.320 -0.004 0.000 0.300 50 A C -0.210 177.432 177.584 0.097 0.000 1.235 50 A CA -0.450 51.792 52.037 0.341 0.000 0.867 50 A CB 0.257 19.384 19.000 0.213 0.000 1.137 50 A HN 0.535 nan 8.150 nan 0.000 0.527 51 I N 4.797 125.422 120.570 0.092 0.000 2.301 51 I HA 0.168 4.335 4.170 -0.004 0.000 0.292 51 I C -0.270 175.858 176.117 0.020 0.000 1.046 51 I CA -0.184 61.139 61.300 0.039 0.000 1.282 51 I CB 0.573 38.579 38.000 0.010 0.000 1.409 51 I HN 0.405 nan 8.210 nan 0.000 0.484 52 I N 6.480 126.982 120.570 -0.114 0.000 2.325 52 I HA 0.346 4.513 4.170 -0.004 0.000 0.291 52 I C 0.645 176.737 176.117 -0.043 0.000 1.019 52 I CA 0.180 61.286 61.300 -0.323 0.000 1.302 52 I CB 0.818 38.325 38.000 -0.822 0.000 1.401 52 I HN 0.682 nan 8.210 nan 0.000 0.485 53 S N 4.353 120.090 115.700 0.062 0.000 2.655 53 S HA 0.443 4.911 4.470 -0.004 0.000 0.266 53 S C 0.252 174.946 174.600 0.156 0.000 1.149 53 S CA -0.713 57.537 58.200 0.084 0.000 0.818 53 S CB 1.861 65.185 63.200 0.206 0.000 1.130 53 S HN 0.397 nan 8.310 nan 0.000 0.476 54 E N 1.183 121.441 120.200 0.096 0.000 2.005 54 E HA 0.217 4.565 4.350 -0.004 0.000 0.191 54 E C 1.096 177.751 176.600 0.091 0.000 0.987 54 E CA 1.909 58.357 56.400 0.081 0.000 0.814 54 E CB -0.528 29.192 29.700 0.034 0.000 0.772 54 E HN 0.975 nan 8.360 nan 0.000 0.453 55 E N 1.592 121.848 120.200 0.094 0.000 2.191 55 E HA 0.401 4.749 4.350 -0.004 0.000 0.274 55 E C -2.642 174.031 176.600 0.123 0.000 0.948 55 E CA -2.693 53.760 56.400 0.090 0.000 0.802 55 E CB 0.097 29.841 29.700 0.074 0.000 1.137 55 E HN -0.101 nan 8.360 nan 0.000 0.397 56 P HA -0.015 nan 4.420 nan 0.000 0.260 56 P C 0.142 177.514 177.300 0.121 0.000 1.172 56 P CA -0.412 62.747 63.100 0.098 0.000 0.760 56 P CB 0.207 31.950 31.700 0.070 0.000 0.773 57 L N 4.776 126.064 121.223 0.108 0.000 2.720 57 L HA -0.104 4.233 4.340 -0.004 0.000 0.289 57 L C 0.612 177.540 176.870 0.096 0.000 1.232 57 L CA 0.285 55.158 54.840 0.054 0.000 0.915 57 L CB -0.679 41.351 42.059 -0.049 0.000 1.184 57 L HN 0.465 nan 8.230 nan 0.000 0.491 58 D N 4.578 125.047 120.400 0.116 0.000 2.520 58 D HA -0.197 4.441 4.640 -0.004 0.000 0.243 58 D C 1.260 177.632 176.300 0.121 0.000 1.160 58 D CA 0.312 54.417 54.000 0.175 0.000 0.877 58 D CB 0.125 40.991 40.800 0.110 0.000 1.150 58 D HN 0.598 nan 8.370 nan 0.000 0.494 59 F N 2.257 122.212 119.950 0.007 0.000 2.147 59 F HA -0.248 4.277 4.527 -0.004 0.000 0.301 59 F C 1.801 177.601 175.800 -0.000 0.000 1.084 59 F CA 0.803 58.805 58.000 0.004 0.000 1.268 59 F CB -1.111 37.894 39.000 0.008 0.000 1.009 59 F HN 0.361 nan 8.300 nan 0.000 0.486 60 L N 1.378 121.999 121.223 -1.004 0.000 2.044 60 L HA 0.184 4.521 4.340 -0.004 0.000 0.205 60 L C 2.489 179.143 176.870 -0.360 0.000 1.075 60 L CA 1.909 56.225 54.840 -0.874 0.000 0.747 60 L CB -1.367 40.073 42.059 -1.031 0.000 0.903 60 L HN 0.190 nan 8.230 nan 0.000 0.435 61 A N -0.513 122.152 122.820 -0.260 0.000 2.015 61 A HA -0.192 4.125 4.320 -0.004 0.000 0.219 61 A C 2.492 179.999 177.584 -0.128 0.000 1.163 61 A CA 1.514 53.454 52.037 -0.163 0.000 0.646 61 A CB -0.619 18.299 19.000 -0.137 0.000 0.806 61 A HN 0.500 nan 8.150 nan 0.000 0.448 62 R N -0.228 120.211 120.500 -0.102 0.000 2.070 62 R HA -0.186 4.151 4.340 -0.004 0.000 0.232 62 R C 1.656 177.945 176.300 -0.019 0.000 1.138 62 R CA 2.020 58.096 56.100 -0.039 0.000 0.936 62 R CB -0.443 29.863 30.300 0.011 0.000 0.839 62 R HN 0.439 nan 8.270 nan 0.000 0.429 63 D N -0.288 120.089 120.400 -0.037 0.000 2.116 63 D HA -0.169 4.468 4.640 -0.004 0.000 0.193 63 D C 2.063 178.343 176.300 -0.033 0.000 0.998 63 D CA 1.439 55.426 54.000 -0.022 0.000 0.836 63 D CB -0.048 40.728 40.800 -0.040 0.000 0.951 63 D HN 0.227 nan 8.370 nan 0.000 0.449 64 R N -0.317 120.140 120.500 -0.073 0.000 2.148 64 R HA 0.021 4.359 4.340 -0.004 0.000 0.227 64 R C 2.374 178.619 176.300 -0.093 0.000 1.103 64 R CA 0.366 56.415 56.100 -0.085 0.000 0.983 64 R CB -0.160 30.077 30.300 -0.106 0.000 0.874 64 R HN 0.254 nan 8.270 nan 0.000 0.451 65 L N 0.599 121.781 121.223 -0.069 0.000 2.044 65 L HA -0.164 4.173 4.340 -0.004 0.000 0.205 65 L C 2.131 179.026 176.870 0.042 0.000 1.075 65 L CA 1.473 56.269 54.840 -0.073 0.000 0.747 65 L CB -0.169 41.918 42.059 0.047 0.000 0.903 65 L HN 0.079 nan 8.230 nan 0.000 0.435 66 K N -0.201 120.270 120.400 0.118 0.000 2.057 66 K HA -0.256 4.062 4.320 -0.004 0.000 0.207 66 K C 1.951 178.616 176.600 0.108 0.000 1.049 66 K CA 1.652 58.041 56.287 0.170 0.000 0.931 66 K CB -0.107 32.458 32.500 0.108 0.000 0.714 66 K HN 0.275 nan 8.250 nan 0.000 0.440 67 E N 0.697 120.916 120.200 0.031 0.000 2.038 67 E HA -0.241 4.106 4.350 -0.004 0.000 0.195 67 E C 1.968 178.554 176.600 -0.024 0.000 1.000 67 E CA 1.349 57.749 56.400 0.001 0.000 0.803 67 E CB -0.135 29.550 29.700 -0.025 0.000 0.750 67 E HN 0.312 nan 8.360 nan 0.000 0.448 68 A N 0.087 122.846 122.820 -0.102 0.000 1.908 68 A HA -0.164 4.154 4.320 -0.004 0.000 0.218 68 A C 1.939 179.430 177.584 -0.155 0.000 1.181 68 A CA 1.467 53.393 52.037 -0.186 0.000 0.627 68 A CB -0.835 17.962 19.000 -0.338 0.000 0.818 68 A HN 0.381 nan 8.150 nan 0.000 0.445 69 F N 0.946 120.895 119.950 -0.002 0.000 2.163 69 F HA -0.112 4.412 4.527 -0.005 0.000 0.297 69 F C 2.994 178.786 175.800 -0.012 0.000 1.094 69 F CA 1.399 59.400 58.000 0.001 0.000 1.290 69 F CB -0.646 38.373 39.000 0.031 0.000 1.017 69 F HN 0.353 nan 8.300 nan 0.000 0.483 70 S N -0.182 115.625 115.700 0.178 0.000 2.399 70 S HA -0.189 4.278 4.470 -0.004 0.000 0.231 70 S C 1.672 176.298 174.600 0.044 0.000 1.022 70 S CA 1.360 59.616 58.200 0.092 0.000 0.983 70 S CB -0.698 62.544 63.200 0.070 0.000 0.803 70 S HN 0.525 nan 8.310 nan 0.000 0.480 71 E N 1.933 122.147 120.200 0.024 0.000 2.274 71 E HA 0.008 4.355 4.350 -0.004 0.000 0.194 71 E C 1.209 177.803 176.600 -0.010 0.000 0.996 71 E CA 0.647 57.045 56.400 -0.003 0.000 0.840 71 E CB -0.070 29.618 29.700 -0.020 0.000 0.772 71 E HN 0.757 nan 8.360 nan 0.000 0.491 72 S N 0.542 116.242 115.700 0.000 0.000 2.617 72 S HA 0.028 4.496 4.470 -0.004 0.000 0.259 72 S C 0.712 175.286 174.600 -0.042 0.000 1.301 72 S CA -0.648 57.542 58.200 -0.016 0.000 0.984 72 S CB 0.974 64.183 63.200 0.016 0.000 0.954 72 S HN -0.091 nan 8.310 nan 0.000 0.572 73 D N 0.139 120.501 120.400 -0.063 0.000 2.324 73 D HA 0.198 4.835 4.640 -0.004 0.000 0.235 73 D C 0.095 176.286 176.300 -0.180 0.000 1.095 73 D CA 0.095 54.039 54.000 -0.094 0.000 0.871 73 D CB -0.390 40.365 40.800 -0.075 0.000 0.906 73 D HN 0.442 nan 8.370 nan 0.000 0.522 74 L N 1.645 122.718 121.223 -0.250 0.000 2.416 74 L HA 0.107 4.444 4.340 -0.004 0.000 0.272 74 L C -1.034 175.486 176.870 -0.584 0.000 1.161 74 L CA -1.012 53.486 54.840 -0.570 0.000 0.845 74 L CB 0.521 42.123 42.059 -0.761 0.000 1.119 74 L HN -0.134 nan 8.230 nan 0.000 0.464 75 P HA 0.038 nan 4.420 nan 0.000 0.257 75 P C -0.772 176.368 177.300 -0.265 0.000 1.281 75 P CA 0.351 63.205 63.100 -0.410 0.000 0.826 75 P CB 0.132 31.655 31.700 -0.295 0.000 1.237 76 W N -0.659 120.677 121.300 0.059 0.000 3.039 76 W HA 0.588 5.244 4.660 -0.006 0.000 0.354 76 W C -0.715 175.819 176.519 0.025 0.000 1.206 76 W CA -1.241 56.149 57.345 0.075 0.000 1.134 76 W CB 0.158 29.643 29.460 0.042 0.000 1.493 76 W HN -0.418 nan 8.180 nan 0.000 0.591 77 R N 0.647 121.407 120.500 0.433 0.000 2.457 77 R HA 0.461 4.798 4.340 -0.004 0.000 0.284 77 R C -0.476 175.947 176.300 0.204 0.000 1.024 77 R CA -0.581 55.656 56.100 0.228 0.000 1.025 77 R CB 1.579 31.959 30.300 0.133 0.000 1.063 77 R HN 0.208 nan 8.270 nan 0.000 0.493 78 V N 2.635 122.564 119.914 0.025 0.000 2.350 78 V HA 0.112 4.229 4.120 -0.004 0.000 0.276 78 V C -0.456 175.547 176.094 -0.152 0.000 1.028 78 V CA -0.498 61.685 62.300 -0.195 0.000 0.860 78 V CB 1.280 32.627 31.823 -0.794 0.000 0.990 78 V HN 0.630 nan 8.190 nan 0.000 0.453 79 D N 5.450 125.778 120.400 -0.120 0.000 2.428 79 D HA 0.321 4.958 4.640 -0.004 0.000 0.221 79 D C -0.247 176.036 176.300 -0.027 0.000 1.123 79 D CA -0.189 53.776 54.000 -0.058 0.000 0.869 79 D CB 0.741 41.502 40.800 -0.065 0.000 1.032 79 D HN 0.393 nan 8.370 nan 0.000 0.506 80 L N 4.120 125.355 121.223 0.020 0.000 2.319 80 L HA 0.321 4.659 4.340 -0.004 0.000 0.280 80 L C 0.318 177.267 176.870 0.133 0.000 1.099 80 L CA -0.622 54.265 54.840 0.079 0.000 0.828 80 L CB 1.101 43.213 42.059 0.088 0.000 1.150 80 L HN 0.290 nan 8.230 nan 0.000 0.442 81 L N 3.229 124.582 121.223 0.217 0.000 2.329 81 L HA 0.459 4.797 4.340 -0.004 0.000 0.279 81 L C -0.551 176.441 176.870 0.204 0.000 1.014 81 L CA -0.514 54.476 54.840 0.251 0.000 0.814 81 L CB 1.766 44.089 42.059 0.440 0.000 1.257 81 L HN 0.466 nan 8.230 nan 0.000 0.424 82 D N 4.265 124.755 120.400 0.149 0.000 2.411 82 D HA -0.010 4.628 4.640 -0.004 0.000 0.225 82 D C 0.569 176.968 176.300 0.165 0.000 1.156 82 D CA -0.129 53.952 54.000 0.136 0.000 0.874 82 D CB 0.587 41.440 40.800 0.087 0.000 1.034 82 D HN 0.705 nan 8.370 nan 0.000 0.502 83 W N 3.920 125.206 121.300 -0.024 0.000 2.321 83 W HA -0.286 4.372 4.660 -0.003 0.000 0.306 83 W C 1.367 177.862 176.519 -0.039 0.000 1.217 83 W CA 1.567 58.870 57.345 -0.070 0.000 1.257 83 W CB 0.096 29.457 29.460 -0.164 0.000 1.145 83 W HN 0.539 nan 8.180 nan 0.000 0.509 84 A N -0.068 122.853 122.820 0.168 0.000 2.070 84 A HA -0.193 4.125 4.320 -0.004 0.000 0.220 84 A C 1.567 179.139 177.584 -0.019 0.000 1.159 84 A CA 2.264 54.342 52.037 0.068 0.000 0.656 84 A CB -0.980 18.082 19.000 0.104 0.000 0.800 84 A HN 0.343 nan 8.150 nan 0.000 0.453 85 T N -4.219 110.321 114.554 -0.023 0.000 3.182 85 T HA 0.280 4.628 4.350 -0.004 0.000 0.277 85 T C 0.214 174.867 174.700 -0.080 0.000 1.013 85 T CA 0.076 62.151 62.100 -0.042 0.000 0.900 85 T CB -0.052 68.811 68.868 -0.010 0.000 1.098 85 T HN 0.060 nan 8.240 nan 0.000 0.543 86 T N 3.540 118.008 114.554 -0.143 0.000 2.845 86 T HA 0.525 4.872 4.350 -0.004 0.000 0.288 86 T C 0.596 175.159 174.700 -0.229 0.000 0.980 86 T CA -0.442 61.554 62.100 -0.173 0.000 1.071 86 T CB 1.305 70.043 68.868 -0.217 0.000 0.941 86 T HN 0.590 nan 8.240 nan 0.000 0.487 87 S N 2.027 117.647 115.700 -0.134 0.000 2.600 87 S HA 0.159 4.627 4.470 -0.004 0.000 0.265 87 S C 1.308 175.818 174.600 -0.150 0.000 1.325 87 S CA -0.519 57.611 58.200 -0.116 0.000 1.002 87 S CB 0.931 64.097 63.200 -0.056 0.000 0.921 87 S HN 0.726 nan 8.310 nan 0.000 0.554 88 E N 1.013 121.135 120.200 -0.130 0.000 2.077 88 E HA -0.165 4.183 4.350 -0.004 0.000 0.193 88 E C 1.322 177.867 176.600 -0.091 0.000 0.989 88 E CA 2.009 58.328 56.400 -0.134 0.000 0.800 88 E CB -0.430 29.220 29.700 -0.083 0.000 0.746 88 E HN 0.746 nan 8.360 nan 0.000 0.452 89 D N -0.482 119.898 120.400 -0.033 0.000 2.116 89 D HA -0.195 4.443 4.640 -0.004 0.000 0.193 89 D C 1.772 178.086 176.300 0.024 0.000 0.998 89 D CA 1.078 55.081 54.000 0.005 0.000 0.836 89 D CB -0.371 40.451 40.800 0.035 0.000 0.951 89 D HN 0.235 nan 8.370 nan 0.000 0.449 90 F N 1.930 121.808 119.950 -0.121 0.000 2.113 90 F HA -0.068 4.457 4.527 -0.004 0.000 0.297 90 F C 2.490 178.171 175.800 -0.197 0.000 1.103 90 F CA 1.095 59.014 58.000 -0.134 0.000 1.248 90 F CB -0.189 38.725 39.000 -0.144 0.000 0.999 90 F HN -0.226 nan 8.300 nan 0.000 0.475 91 R N 0.202 120.478 120.500 -0.372 0.000 2.134 91 R HA -0.263 4.074 4.340 -0.004 0.000 0.248 91 R C 2.099 178.293 176.300 -0.176 0.000 1.143 91 R CA 2.248 58.045 56.100 -0.506 0.000 0.957 91 R CB -0.717 29.167 30.300 -0.693 0.000 0.867 91 R HN 0.390 nan 8.270 nan 0.000 0.441 92 E N 0.186 120.311 120.200 -0.127 0.000 2.110 92 E HA -0.153 4.195 4.350 -0.004 0.000 0.193 92 E C 1.963 178.519 176.600 -0.073 0.000 0.988 92 E CA 1.026 57.399 56.400 -0.044 0.000 0.804 92 E CB -0.018 29.666 29.700 -0.027 0.000 0.745 92 E HN 0.357 nan 8.360 nan 0.000 0.458 93 I N 0.566 121.024 120.570 -0.187 0.000 2.286 93 I HA -0.233 3.934 4.170 -0.004 0.000 0.245 93 I C 2.153 178.136 176.117 -0.223 0.000 1.104 93 I CA 0.821 61.999 61.300 -0.202 0.000 1.397 93 I CB -0.122 37.707 38.000 -0.285 0.000 1.072 93 I HN 0.121 nan 8.210 nan 0.000 0.417 94 I N 0.552 120.880 120.570 -0.404 0.000 2.208 94 I HA -0.294 3.874 4.170 -0.004 0.000 0.245 94 I C 2.552 178.700 176.117 0.053 0.000 1.097 94 I CA 1.433 62.584 61.300 -0.247 0.000 1.363 94 I CB -0.448 37.325 38.000 -0.378 0.000 1.051 94 I HN 0.173 nan 8.210 nan 0.000 0.413 95 R N 0.836 121.404 120.500 0.113 0.000 2.152 95 R HA -0.139 4.199 4.340 -0.004 0.000 0.232 95 R C 2.189 178.609 176.300 0.201 0.000 1.117 95 R CA 0.938 57.145 56.100 0.179 0.000 0.981 95 R CB -0.209 30.209 30.300 0.196 0.000 0.870 95 R HN 0.341 nan 8.270 nan 0.000 0.451 96 K N 0.034 120.495 120.400 0.103 0.000 2.103 96 K HA -0.074 4.243 4.320 -0.004 0.000 0.207 96 K C -0.006 176.622 176.600 0.047 0.000 1.048 96 K CA 0.936 57.258 56.287 0.059 0.000 0.930 96 K CB 0.316 32.832 32.500 0.027 0.000 0.716 96 K HN -0.035 nan 8.250 nan 0.000 0.444 97 V N 0.618 120.595 119.914 0.104 0.000 2.653 97 V HA 0.292 4.409 4.120 -0.004 0.000 0.298 97 V C -1.285 174.895 176.094 0.145 0.000 1.097 97 V CA -1.186 61.133 62.300 0.031 0.000 0.908 97 V CB 0.964 32.800 31.823 0.020 0.000 1.024 97 V HN 0.274 nan 8.190 nan 0.000 0.435 98 Y N 2.413 122.647 120.300 -0.110 0.000 2.677 98 Y HA 0.892 5.441 4.550 -0.002 0.000 0.334 98 Y C -1.669 174.130 175.900 -0.167 0.000 1.196 98 Y CA -1.457 56.589 58.100 -0.089 0.000 1.059 98 Y CB 1.773 40.142 38.460 -0.152 0.000 1.315 98 Y HN 0.219 nan 8.280 nan 0.000 0.455 99 V N 2.588 122.507 119.914 0.010 0.000 2.444 99 V HA 0.438 4.556 4.120 -0.004 0.000 0.294 99 V C -0.475 175.659 176.094 0.067 0.000 1.022 99 V CA -0.997 61.258 62.300 -0.073 0.000 0.850 99 V CB 1.549 33.358 31.823 -0.022 0.000 0.992 99 V HN 0.746 nan 8.190 nan 0.000 0.426 100 V N 6.188 126.096 119.914 -0.011 0.000 2.521 100 V HA 0.149 4.266 4.120 -0.004 0.000 0.286 100 V C 1.018 177.204 176.094 0.154 0.000 1.034 100 V CA 0.206 62.593 62.300 0.145 0.000 1.045 100 V CB 1.057 32.942 31.823 0.104 0.000 0.974 100 V HN 0.682 nan 8.190 nan 0.000 0.480 101 I N 2.955 123.659 120.570 0.223 0.000 2.810 101 I HA 0.152 4.320 4.170 -0.004 0.000 0.262 101 I C 0.782 176.989 176.117 0.149 0.000 1.131 101 I CA 1.033 62.434 61.300 0.169 0.000 1.453 101 I CB -0.147 37.966 38.000 0.187 0.000 1.161 101 I HN 0.829 nan 8.210 nan 0.000 0.444 102 Q N 0.919 120.823 119.800 0.174 0.000 2.353 102 Q HA 0.326 4.663 4.340 -0.004 0.000 0.275 102 Q C -1.369 174.717 176.000 0.143 0.000 1.029 102 Q CA -0.551 55.335 55.803 0.138 0.000 0.848 102 Q CB 2.695 31.509 28.738 0.127 0.000 1.390 102 Q HN 0.064 nan 8.270 nan 0.000 0.401 103 E N 1.982 122.247 120.200 0.108 0.000 2.222 103 E HA 0.248 4.596 4.350 -0.004 0.000 0.267 103 E C -0.916 175.716 176.600 0.053 0.000 0.963 103 E CA -0.880 55.575 56.400 0.091 0.000 0.837 103 E CB 1.738 31.488 29.700 0.084 0.000 1.183 103 E HN 0.657 nan 8.360 nan 0.000 0.403 104 K N 0.138 120.548 120.400 0.018 0.000 2.489 104 K HA 0.169 4.486 4.320 -0.004 0.000 0.278 104 K C 0.395 176.994 176.600 -0.001 0.000 1.000 104 K CA -0.102 56.178 56.287 -0.011 0.000 1.012 104 K CB 0.240 32.695 32.500 -0.075 0.000 0.903 104 K HN 0.517 nan 8.250 nan 0.000 0.485 105 E N 0.000 120.202 120.200 0.003 0.000 2.725 105 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 105 E CA 0.000 56.403 56.400 0.006 0.000 0.976 105 E CB 0.000 29.705 29.700 0.008 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440