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 2b17_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.661 174.600 0.101 0.000 1.055 1 S CA 0.000 58.203 58.200 0.004 0.000 1.107 1 S CB 0.000 63.183 63.200 -0.029 0.000 0.593 2 L N 1.316 122.634 121.223 0.159 0.000 2.089 2 L HA -0.087 4.253 4.340 0.000 0.000 0.213 2 L C 2.458 179.457 176.870 0.215 0.000 1.079 2 L CA 2.093 57.085 54.840 0.254 0.000 0.758 2 L CB -0.887 41.298 42.059 0.211 0.000 0.891 2 L HN 0.812 nan 8.230 nan 0.000 0.433 3 L N -0.964 120.328 121.223 0.116 0.000 2.042 3 L HA -0.246 4.094 4.340 0.000 0.000 0.210 3 L C 2.277 179.198 176.870 0.086 0.000 1.076 3 L CA 2.052 56.940 54.840 0.079 0.000 0.749 3 L CB -0.826 41.251 42.059 0.029 0.000 0.893 3 L HN 0.317 nan 8.230 nan 0.000 0.432 4 E N -0.435 119.792 120.200 0.044 0.000 2.072 4 E HA -0.189 4.161 4.350 0.000 0.000 0.190 4 E C 1.846 178.621 176.600 0.291 0.000 0.982 4 E CA 1.130 57.575 56.400 0.076 0.000 0.803 4 E CB -0.464 29.054 29.700 -0.304 0.000 0.755 4 E HN 0.464 nan 8.360 nan 0.000 0.453 5 F N 0.990 121.025 119.950 0.142 0.000 2.095 5 F HA -0.116 4.411 4.527 0.000 0.000 0.298 5 F C 2.115 177.997 175.800 0.136 0.000 1.104 5 F CA 1.831 59.935 58.000 0.175 0.000 1.232 5 F CB -0.909 38.218 39.000 0.211 0.000 0.987 5 F HN 0.066 nan 8.300 nan 0.000 0.475 6 G N -0.294 108.569 108.800 0.105 0.000 2.421 6 G HA2 -0.333 3.627 3.960 0.000 0.000 0.216 6 G HA3 -0.333 3.627 3.960 0.000 0.000 0.216 6 G C 1.799 176.714 174.900 0.024 0.000 1.171 6 G CA 0.891 45.981 45.100 -0.017 0.000 0.775 6 G HN 0.416 nan 8.290 nan 0.000 0.543 7 K N -0.294 120.163 120.400 0.096 0.000 2.057 7 K HA -0.020 4.300 4.320 0.000 0.000 0.207 7 K C 2.450 179.137 176.600 0.146 0.000 1.049 7 K CA 1.397 57.752 56.287 0.114 0.000 0.931 7 K CB -0.258 32.323 32.500 0.134 0.000 0.714 7 K HN 0.345 nan 8.250 nan 0.000 0.440 8 M N 0.929 120.644 119.600 0.191 0.000 2.108 8 M HA -0.185 4.295 4.480 0.000 0.000 0.261 8 M C 1.831 178.158 176.300 0.044 0.000 1.066 8 M CA 1.529 56.920 55.300 0.151 0.000 1.107 8 M CB -0.072 32.595 32.600 0.111 0.000 1.356 8 M HN 0.191 nan 8.290 nan 0.000 0.406 9 I N 0.168 120.710 120.570 -0.046 0.000 2.099 9 I HA -0.333 3.838 4.170 0.000 0.000 0.239 9 I C 2.438 178.567 176.117 0.019 0.000 1.066 9 I CA 1.339 62.598 61.300 -0.069 0.000 1.324 9 I CB -1.038 36.860 38.000 -0.170 0.000 1.037 9 I HN 0.392 nan 8.210 nan 0.000 0.401 10 L N 1.369 122.608 121.223 0.027 0.000 1.997 10 L HA -0.261 4.079 4.340 0.000 0.000 0.216 10 L C 2.456 179.351 176.870 0.043 0.000 1.074 10 L CA 1.991 56.853 54.840 0.037 0.000 0.763 10 L CB -0.794 41.286 42.059 0.035 0.000 0.890 10 L HN 0.249 nan 8.230 nan 0.000 0.434 11 E N -0.991 119.246 120.200 0.060 0.000 2.085 11 E HA -0.278 4.072 4.350 0.000 0.000 0.194 11 E C 2.087 178.719 176.600 0.054 0.000 0.994 11 E CA 1.362 57.801 56.400 0.065 0.000 0.801 11 E CB -0.133 29.628 29.700 0.102 0.000 0.743 11 E HN 0.521 nan 8.360 nan 0.000 0.453 12 E N 0.017 120.248 120.200 0.052 0.000 2.046 12 E HA -0.109 4.241 4.350 0.000 0.000 0.190 12 E C 2.080 178.708 176.600 0.046 0.000 0.982 12 E CA 1.867 58.293 56.400 0.043 0.000 0.800 12 E CB 0.070 29.790 29.700 0.033 0.000 0.756 12 E HN 0.336 nan 8.360 nan 0.000 0.449 13 T N -3.413 111.174 114.554 0.054 0.000 3.001 13 T HA 0.439 4.789 4.350 0.000 0.000 0.251 13 T C 0.965 175.674 174.700 0.015 0.000 1.040 13 T CA 0.318 62.450 62.100 0.053 0.000 0.985 13 T CB 0.230 69.163 68.868 0.108 0.000 1.011 13 T HN 0.338 nan 8.240 nan 0.000 0.509 17 L N 2.152 123.343 121.223 -0.053 0.000 2.276 17 L HA 0.307 4.647 4.340 0.000 0.000 0.286 17 L C 1.457 178.339 176.870 0.019 0.000 1.061 17 L CA -0.122 54.713 54.840 -0.008 0.000 0.807 17 L CB 1.391 43.442 42.059 -0.013 0.000 1.177 17 L HN 0.982 nan 8.230 nan 0.000 0.429 18 A N 5.313 128.169 122.820 0.061 0.000 1.894 18 A HA -0.163 4.157 4.320 0.000 0.000 0.220 18 A C 0.961 178.602 177.584 0.095 0.000 1.237 18 A CA 1.454 53.550 52.037 0.098 0.000 0.660 18 A CB -0.589 18.436 19.000 0.041 0.000 0.835 18 A HN 0.612 nan 8.150 nan 0.000 0.461 19 I N 0.311 120.923 120.570 0.070 0.000 2.336 19 I HA 0.247 4.417 4.170 0.000 0.000 0.292 19 I C -1.763 174.372 176.117 0.030 0.000 0.991 19 I CA -1.689 59.651 61.300 0.066 0.000 1.227 19 I CB 1.905 39.949 38.000 0.073 0.000 1.366 19 I HN 0.186 nan 8.210 nan 0.000 0.466 20 P HA 0.190 nan 4.420 nan 0.000 0.272 20 P C 0.685 177.994 177.300 0.015 0.000 1.408 20 P CA 0.017 63.136 63.100 0.032 0.000 0.996 20 P CB 0.744 32.460 31.700 0.027 0.000 1.481 21 S N -0.538 115.124 115.700 -0.064 0.000 2.406 21 S HA -0.046 4.424 4.470 0.000 0.000 0.228 21 S C 0.752 175.163 174.600 -0.316 0.000 1.020 21 S CA 1.122 59.195 58.200 -0.213 0.000 0.965 21 S CB -0.491 62.418 63.200 -0.484 0.000 0.798 21 S HN 0.269 nan 8.310 nan 0.000 0.488 22 Y N -0.022 120.308 120.300 0.050 0.000 2.563 22 Y HA 0.240 4.790 4.550 0.000 0.000 0.250 22 Y C 2.128 178.091 175.900 0.105 0.000 1.126 22 Y CA -0.246 57.854 58.100 -0.000 0.000 1.231 22 Y CB -0.158 38.144 38.460 -0.262 0.000 1.288 22 Y HN 0.236 nan 8.280 nan 0.000 0.537 23 S N -0.607 115.231 115.700 0.230 0.000 2.481 23 S HA -0.059 4.411 4.470 0.000 0.000 0.231 23 S C 1.254 175.994 174.600 0.233 0.000 0.996 23 S CA 0.866 59.205 58.200 0.231 0.000 0.942 23 S CB -0.278 63.027 63.200 0.176 0.000 0.768 23 S HN 0.266 nan 8.310 nan 0.000 0.520 24 S N -0.691 115.136 115.700 0.212 0.000 2.941 24 S HA 0.353 4.823 4.470 0.000 0.000 0.248 24 S C -0.672 174.047 174.600 0.199 0.000 0.962 24 S CA -0.860 57.447 58.200 0.178 0.000 1.092 24 S CB -0.573 62.682 63.200 0.091 0.000 1.113 24 S HN 0.409 nan 8.310 nan 0.000 0.512 25 Y N 2.368 122.742 120.300 0.123 0.000 2.320 25 Y HA 0.573 5.123 4.550 0.000 0.000 0.324 25 Y C 1.240 177.192 175.900 0.086 0.000 1.190 25 Y CA 1.201 59.346 58.100 0.075 0.000 1.215 25 Y CB 0.672 39.153 38.460 0.034 0.000 1.221 25 Y HN 0.686 nan 8.280 nan 0.000 0.486 26 G N 2.391 111.120 108.800 -0.119 0.000 2.578 26 G HA2 -0.345 3.615 3.960 0.000 0.000 0.313 26 G HA3 -0.345 3.615 3.960 0.000 0.000 0.313 26 G C 0.724 175.694 174.900 0.117 0.000 1.324 26 G CA 0.274 45.315 45.100 -0.099 0.000 0.955 26 G HN 0.929 nan 8.290 nan 0.000 0.541 27 c N -1.360 117.331 118.600 0.152 0.000 2.780 27 c HA 0.451 5.021 4.570 0.000 0.000 0.267 27 c C 1.680 175.728 174.090 -0.070 0.000 1.266 27 c CA 1.014 57.406 56.329 0.105 0.000 1.709 27 c CB -1.060 41.495 42.510 0.075 0.000 1.975 27 c HN 0.501 nan 8.230 nan 0.000 0.582 28 Y N -1.707 118.730 120.300 0.228 0.000 2.448 28 Y HA 0.261 4.811 4.550 0.000 0.000 0.257 28 Y C 1.278 177.344 175.900 0.277 0.000 1.089 28 Y CA -0.510 57.745 58.100 0.258 0.000 1.245 28 Y CB -0.265 38.362 38.460 0.279 0.000 1.282 28 Y HN 0.072 nan 8.280 nan 0.000 0.529 29 c N 1.951 120.806 118.600 0.424 0.000 2.520 29 c HA 0.505 5.075 4.570 0.000 0.000 0.369 29 c C 1.661 175.976 174.090 0.375 0.000 1.244 29 c CA 0.788 57.358 56.329 0.402 0.000 1.677 29 c CB -0.823 41.936 42.510 0.414 0.000 2.324 29 c HN 0.947 nan 8.230 nan 0.000 0.557 30 G N 2.407 111.433 108.800 0.378 0.000 2.308 30 G HA2 -0.274 3.686 3.960 0.000 0.000 0.221 30 G HA3 -0.274 3.686 3.960 0.000 0.000 0.221 30 G C 0.338 175.535 174.900 0.495 0.000 1.032 30 G CA 0.526 45.865 45.100 0.399 0.000 0.623 30 G HN 0.629 nan 8.290 nan 0.000 0.506 31 W N 0.413 121.804 121.300 0.152 0.000 2.396 31 W HA 0.473 5.133 4.660 0.000 0.000 0.216 31 W C 1.620 178.185 176.519 0.076 0.000 0.949 31 W CA 1.362 58.771 57.345 0.107 0.000 1.168 31 W CB 0.253 29.760 29.460 0.079 0.000 0.829 31 W HN 1.214 nan 8.180 nan 0.000 0.663 32 G N 0.951 109.898 108.800 0.245 0.000 2.707 32 G HA2 0.146 4.106 3.960 0.000 0.000 0.279 32 G HA3 0.146 4.106 3.960 0.000 0.000 0.279 32 G C 0.909 175.781 174.900 -0.046 0.000 1.345 32 G CA 1.262 46.398 45.100 0.060 0.000 0.912 32 G HN 1.308 nan 8.290 nan 0.000 0.563 33 G N -1.757 106.962 108.800 -0.135 0.000 3.145 33 G HA2 0.086 4.046 3.960 0.000 0.000 0.195 33 G HA3 0.086 4.046 3.960 0.000 0.000 0.195 33 G C 0.214 175.098 174.900 -0.027 0.000 2.278 33 G CA 0.908 45.991 45.100 -0.029 0.000 1.441 33 G HN 1.208 nan 8.290 nan 0.000 0.452 34 K N -0.062 120.239 120.400 -0.165 0.000 2.399 34 K HA 0.624 4.944 4.320 0.000 0.000 0.260 34 K C 0.264 176.848 176.600 -0.026 0.000 1.049 34 K CA -0.263 56.016 56.287 -0.013 0.000 0.890 34 K CB 2.309 34.828 32.500 0.032 0.000 1.430 34 K HN 1.858 nan 8.250 nan 0.000 0.459 35 G N 0.093 108.958 108.800 0.108 0.000 2.698 35 G HA2 -0.191 3.769 3.960 0.000 0.000 0.225 35 G HA3 -0.191 3.769 3.960 0.000 0.000 0.225 35 G C -1.029 173.979 174.900 0.181 0.000 1.345 35 G CA -0.809 44.364 45.100 0.121 0.000 0.871 35 G HN 0.445 nan 8.290 nan 0.000 0.540 36 T N 2.993 117.607 114.554 0.100 0.000 2.758 36 T HA 0.600 4.950 4.350 0.000 0.000 0.285 36 T C -2.404 172.306 174.700 0.016 0.000 0.981 36 T CA -0.643 61.459 62.100 0.002 0.000 0.965 36 T CB 1.780 70.627 68.868 -0.034 0.000 0.927 36 T HN 0.507 nan 8.240 nan 0.000 0.448 37 P HA 0.069 nan 4.420 nan 0.000 0.260 37 P C 0.813 178.038 177.300 -0.124 0.000 1.185 37 P CA -0.255 62.820 63.100 -0.043 0.000 0.763 37 P CB 0.562 32.155 31.700 -0.179 0.000 0.776 38 K N 2.181 122.450 120.400 -0.217 0.000 2.147 38 K HA -0.079 4.241 4.320 0.000 0.000 0.205 38 K C 0.814 177.184 176.600 -0.383 0.000 1.049 38 K CA 1.634 57.669 56.287 -0.419 0.000 0.936 38 K CB -0.457 31.466 32.500 -0.961 0.000 0.722 38 K HN 0.659 nan 8.250 nan 0.000 0.446 39 D N -3.340 116.887 120.400 -0.289 0.000 2.768 39 D HA 0.242 4.882 4.640 0.000 0.000 0.327 39 D C 0.670 176.930 176.300 -0.065 0.000 1.302 39 D CA 0.000 53.906 54.000 -0.158 0.000 0.897 39 D CB 0.291 40.995 40.800 -0.159 0.000 1.420 39 D HN -0.145 nan 8.370 nan 0.000 0.494 40 A N 0.056 122.862 122.820 -0.023 0.000 1.892 40 A HA -0.166 4.154 4.320 0.000 0.000 0.218 40 A C 2.016 179.617 177.584 0.029 0.000 1.188 40 A CA 2.998 55.038 52.037 0.005 0.000 0.631 40 A CB -1.441 17.574 19.000 0.024 0.000 0.822 40 A HN 0.646 nan 8.150 nan 0.000 0.447 41 T N -0.511 114.050 114.554 0.011 0.000 2.746 41 T HA -0.148 4.203 4.350 0.000 0.000 0.267 41 T C 1.718 176.452 174.700 0.057 0.000 1.039 41 T CA 1.700 63.800 62.100 0.001 0.000 1.142 41 T CB -0.401 68.264 68.868 -0.338 0.000 0.866 41 T HN 0.573 nan 8.240 nan 0.000 0.444 42 D N 0.639 121.068 120.400 0.047 0.000 2.144 42 D HA -0.020 4.620 4.640 0.000 0.000 0.200 42 D C 2.389 178.765 176.300 0.126 0.000 0.978 42 D CA 0.855 54.942 54.000 0.145 0.000 0.833 42 D CB -0.056 40.792 40.800 0.080 0.000 0.961 42 D HN 0.221 nan 8.370 nan 0.000 0.470 43 R N -0.413 120.116 120.500 0.048 0.000 2.105 43 R HA -0.109 4.231 4.340 0.000 0.000 0.239 43 R C 2.547 178.893 176.300 0.077 0.000 1.135 43 R CA 1.240 57.361 56.100 0.035 0.000 0.967 43 R CB -0.603 29.693 30.300 -0.007 0.000 0.861 43 R HN 0.316 nan 8.270 nan 0.000 0.442 44 c N -0.237 118.403 118.600 0.067 0.000 2.413 44 c HA -0.182 4.388 4.570 0.000 0.000 0.276 44 c C 2.955 177.056 174.090 0.017 0.000 1.236 44 c CA 0.362 56.684 56.329 -0.012 0.000 1.735 44 c CB -0.957 41.512 42.510 -0.068 0.000 2.031 44 c HN 0.620 nan 8.230 nan 0.000 0.474 45 c N -0.152 118.548 118.600 0.168 0.000 2.446 45 c HA -0.107 4.464 4.570 0.000 0.000 0.277 45 c C 2.426 176.612 174.090 0.159 0.000 1.275 45 c CA 0.904 57.371 56.329 0.230 0.000 1.727 45 c CB -1.655 41.077 42.510 0.370 0.000 2.010 45 c HN 0.667 nan 8.230 nan 0.000 0.486 46 F N 1.908 121.806 119.950 -0.085 0.000 2.069 46 F HA -0.184 4.344 4.527 0.000 0.000 0.298 46 F C 2.240 177.919 175.800 -0.203 0.000 1.113 46 F CA 1.943 59.720 58.000 -0.372 0.000 1.214 46 F CB -0.660 37.956 39.000 -0.641 0.000 0.978 46 F HN 0.043 nan 8.300 nan 0.000 0.474 47 V N 0.429 120.246 119.914 -0.161 0.000 2.295 47 V HA -0.358 3.762 4.120 0.000 0.000 0.246 47 V C 2.601 178.542 176.094 -0.256 0.000 1.049 47 V CA 2.385 64.546 62.300 -0.232 0.000 1.024 47 V CB -1.119 30.654 31.823 -0.083 0.000 0.648 47 V HN 0.533 nan 8.190 nan 0.000 0.447 48 H N 0.007 118.908 119.070 -0.281 0.000 2.352 48 H HA -0.207 4.350 4.556 0.000 0.000 0.299 48 H C 2.137 177.189 175.328 -0.459 0.000 1.097 48 H CA 2.111 57.934 56.048 -0.375 0.000 1.311 48 H CB 0.047 29.595 29.762 -0.358 0.000 1.377 48 H HN 0.431 nan 8.280 nan 0.000 0.504 49 D N -0.126 120.072 120.400 -0.336 0.000 2.117 49 D HA -0.127 4.513 4.640 0.000 0.000 0.197 49 D C 2.556 178.669 176.300 -0.311 0.000 0.987 49 D CA 1.019 54.839 54.000 -0.300 0.000 0.829 49 D CB -0.709 40.046 40.800 -0.075 0.000 0.961 49 D HN 0.355 nan 8.370 nan 0.000 0.460 50 c N 0.101 118.453 118.600 -0.412 0.000 2.429 50 c HA -0.153 4.417 4.570 0.000 0.000 0.277 50 c C 3.020 176.970 174.090 -0.234 0.000 1.262 50 c CA 0.161 56.275 56.329 -0.357 0.000 1.733 50 c CB -0.967 41.261 42.510 -0.470 0.000 2.010 50 c HN 0.488 nan 8.230 nan 0.000 0.483 51 c N -0.112 118.332 118.600 -0.259 0.000 2.413 51 c HA -0.166 4.404 4.570 0.000 0.000 0.278 51 c C 2.615 176.663 174.090 -0.070 0.000 1.224 51 c CA 1.170 57.393 56.329 -0.178 0.000 1.732 51 c CB -1.550 40.824 42.510 -0.226 0.000 2.050 51 c HN 0.654 nan 8.230 nan 0.000 0.463 52 Y N 1.381 121.472 120.300 -0.348 0.000 2.241 52 Y HA -0.062 4.488 4.550 0.000 0.000 0.286 52 Y C 2.679 178.464 175.900 -0.192 0.000 1.166 52 Y CA 1.399 59.329 58.100 -0.283 0.000 1.203 52 Y CB -1.543 36.732 38.460 -0.309 0.000 0.977 52 Y HN 0.471 nan 8.280 nan 0.000 0.529 53 G N -0.094 108.696 108.800 -0.018 0.000 2.450 53 G HA2 -0.273 3.687 3.960 0.000 0.000 0.220 53 G HA3 -0.273 3.687 3.960 0.000 0.000 0.220 53 G C 1.487 176.353 174.900 -0.056 0.000 1.130 53 G CA 0.932 46.002 45.100 -0.050 0.000 0.760 53 G HN 0.329 nan 8.290 nan 0.000 0.557 54 N N 0.291 118.952 118.700 -0.065 0.000 2.571 54 N HA 0.049 4.789 4.740 0.000 0.000 0.189 54 N C 0.462 175.934 175.510 -0.063 0.000 1.154 54 N CA 0.390 53.402 53.050 -0.063 0.000 0.907 54 N CB 0.155 38.602 38.487 -0.067 0.000 0.977 54 N HN 0.311 nan 8.380 nan 0.000 0.449 55 L N 1.393 122.573 121.223 -0.071 0.000 2.732 55 L HA 0.335 4.676 4.340 0.000 0.000 0.246 55 L C -2.157 174.664 176.870 -0.083 0.000 1.407 55 L CA -1.453 53.336 54.840 -0.085 0.000 0.861 55 L CB 0.982 42.968 42.059 -0.121 0.000 1.161 55 L HN -0.195 nan 8.230 nan 0.000 0.510 68 P HA -0.138 nan 4.420 nan 0.000 0.216 68 P C 1.269 178.457 177.300 -0.187 0.000 1.153 68 P CA 1.417 64.233 63.100 -0.473 0.000 0.858 68 P CB 0.525 31.441 31.700 -1.306 0.000 0.789 69 K N -0.486 119.859 120.400 -0.092 0.000 2.097 69 K HA -0.075 4.245 4.320 0.000 0.000 0.206 69 K C 2.113 178.729 176.600 0.026 0.000 1.049 69 K CA 1.962 58.269 56.287 0.033 0.000 0.933 69 K CB -0.326 32.201 32.500 0.046 0.000 0.717 69 K HN 0.270 nan 8.250 nan 0.000 0.442 70 S N -0.578 115.116 115.700 -0.009 0.000 2.554 70 S HA 0.018 4.488 4.470 0.000 0.000 0.227 70 S C 0.377 174.970 174.600 -0.013 0.000 1.050 70 S CA -0.454 57.744 58.200 -0.004 0.000 0.927 70 S CB 0.222 63.419 63.200 -0.004 0.000 0.859 70 S HN 0.043 nan 8.310 nan 0.000 0.494 71 D N 2.764 123.152 120.400 -0.020 0.000 2.371 71 D HA 0.197 4.837 4.640 0.000 0.000 0.256 71 D C -0.229 176.075 176.300 0.007 0.000 1.193 71 D CA 0.061 54.058 54.000 -0.005 0.000 0.881 71 D CB 0.618 41.415 40.800 -0.006 0.000 1.143 71 D HN 0.299 nan 8.370 nan 0.000 0.473 72 R N 2.914 123.405 120.500 -0.014 0.000 2.459 72 R HA 0.351 4.691 4.340 0.000 0.000 0.281 72 R C -0.427 175.883 176.300 0.017 0.000 1.050 72 R CA -0.574 55.479 56.100 -0.079 0.000 1.055 72 R CB 0.931 31.184 30.300 -0.078 0.000 1.045 72 R HN 0.470 nan 8.270 nan 0.000 0.495 73 Y N -1.450 118.888 120.300 0.063 0.000 2.634 73 Y HA 0.589 5.139 4.550 0.000 0.000 0.340 73 Y C -0.933 175.027 175.900 0.100 0.000 1.058 73 Y CA -1.549 56.594 58.100 0.071 0.000 1.081 73 Y CB 1.113 39.619 38.460 0.076 0.000 1.295 73 Y HN 0.094 nan 8.280 nan 0.000 0.487 74 K N 1.747 122.367 120.400 0.367 0.000 2.270 74 K HA 0.414 4.734 4.320 0.000 0.000 0.255 74 K C -1.684 175.122 176.600 0.343 0.000 0.936 74 K CA -0.631 55.794 56.287 0.231 0.000 0.809 74 K CB 2.147 34.708 32.500 0.102 0.000 1.131 74 K HN 0.946 nan 8.250 nan 0.000 0.427 75 Y N -0.673 119.738 120.300 0.185 0.000 2.597 75 Y HA 0.594 5.144 4.550 0.000 0.000 0.340 75 Y C -1.027 174.928 175.900 0.093 0.000 1.097 75 Y CA -1.248 56.937 58.100 0.142 0.000 1.037 75 Y CB 1.487 40.061 38.460 0.190 0.000 1.305 75 Y HN 0.526 nan 8.280 nan 0.000 0.463 76 K N 1.634 122.173 120.400 0.232 0.000 2.444 76 K HA 0.724 5.044 4.320 0.000 0.000 0.252 76 K C -1.376 175.355 176.600 0.220 0.000 0.993 76 K CA -1.298 55.061 56.287 0.119 0.000 0.847 76 K CB 2.556 35.092 32.500 0.061 0.000 1.340 76 K HN 0.819 nan 8.250 nan 0.000 0.446 77 R N 1.566 122.155 120.500 0.147 0.000 2.310 77 R HA 0.223 4.564 4.340 0.000 0.000 0.324 77 R C 0.663 177.009 176.300 0.076 0.000 0.955 77 R CA -0.657 55.522 56.100 0.131 0.000 0.830 77 R CB 1.558 31.933 30.300 0.125 0.000 1.154 77 R HN 0.414 nan 8.270 nan 0.000 0.458 78 V N 3.021 122.972 119.914 0.063 0.000 2.229 78 V HA -0.258 3.862 4.120 0.000 0.000 0.243 78 V C 1.250 177.365 176.094 0.035 0.000 1.042 78 V CA 2.146 64.471 62.300 0.042 0.000 1.000 78 V CB -0.347 31.496 31.823 0.033 0.000 0.637 78 V HN 0.804 nan 8.190 nan 0.000 0.446 79 N N -2.057 116.664 118.700 0.034 0.000 3.166 79 N HA 0.162 4.902 4.740 0.000 0.000 0.242 79 N C 1.491 177.021 175.510 0.034 0.000 1.017 79 N CA 0.675 53.743 53.050 0.029 0.000 1.113 79 N CB 0.704 39.204 38.487 0.021 0.000 1.629 79 N HN 0.357 nan 8.380 nan 0.000 0.601 80 G N -0.213 108.606 108.800 0.032 0.000 2.833 80 G HA2 0.474 4.434 3.960 0.000 0.000 0.214 80 G HA3 0.474 4.434 3.960 0.000 0.000 0.214 80 G C -0.004 174.918 174.900 0.037 0.000 1.075 80 G CA 0.049 45.169 45.100 0.034 0.000 0.799 80 G HN 0.385 nan 8.290 nan 0.000 0.541 81 A N 0.471 123.312 122.820 0.035 0.000 2.388 81 A HA 0.631 4.951 4.320 0.000 0.000 0.257 81 A C -0.565 177.050 177.584 0.051 0.000 1.095 81 A CA -0.170 51.886 52.037 0.031 0.000 0.791 81 A CB 0.427 19.440 19.000 0.022 0.000 1.029 81 A HN 0.132 nan 8.150 nan 0.000 0.489 82 I N 1.957 122.545 120.570 0.031 0.000 2.342 82 I HA 0.335 4.505 4.170 0.000 0.000 0.291 82 I C -0.320 175.819 176.117 0.036 0.000 1.010 82 I CA 0.270 61.592 61.300 0.037 0.000 1.308 82 I CB 1.581 39.535 38.000 -0.076 0.000 1.400 82 I HN 0.248 nan 8.210 nan 0.000 0.488 83 V N 5.932 125.908 119.914 0.103 0.000 2.443 83 V HA 0.278 4.399 4.120 0.000 0.000 0.293 83 V C -0.445 175.720 176.094 0.119 0.000 1.021 83 V CA -0.723 61.623 62.300 0.077 0.000 0.848 83 V CB 1.552 33.417 31.823 0.070 0.000 0.998 83 V HN 0.790 nan 8.190 nan 0.000 0.424 84 c N 4.601 123.231 118.600 0.050 0.000 2.576 84 c HA 0.330 4.900 4.570 0.000 0.000 0.401 84 c C 0.871 174.998 174.090 0.063 0.000 1.314 84 c CA -0.596 55.766 56.329 0.054 0.000 1.855 84 c CB -0.780 41.689 42.510 -0.068 0.000 2.537 84 c HN 0.827 nan 8.230 nan 0.000 0.578 85 E N 1.642 121.905 120.200 0.105 0.000 2.349 85 E HA 0.202 4.552 4.350 0.000 0.000 0.265 85 E C 0.119 176.751 176.600 0.053 0.000 1.064 85 E CA -0.409 56.036 56.400 0.075 0.000 0.886 85 E CB 0.947 30.698 29.700 0.085 0.000 1.036 85 E HN 0.558 nan 8.360 nan 0.000 0.413 89 T N -0.866 113.698 114.554 0.017 0.000 2.813 89 T HA 0.426 4.776 4.350 0.000 0.000 0.297 89 T C 1.953 176.648 174.700 -0.008 0.000 1.036 89 T CA 1.086 63.188 62.100 0.003 0.000 1.044 89 T CB 1.282 70.151 68.868 0.002 0.000 0.993 89 T HN 1.563 nan 8.240 nan 0.000 0.535 90 S N 0.073 115.762 115.700 -0.018 0.000 2.368 90 S HA -0.156 4.314 4.470 0.000 0.000 0.225 90 S C 2.214 176.789 174.600 -0.041 0.000 1.030 90 S CA 1.088 59.271 58.200 -0.029 0.000 0.999 90 S CB -1.402 61.780 63.200 -0.030 0.000 0.844 90 S HN 0.816 nan 8.310 nan 0.000 0.459 91 c N 1.871 120.447 118.600 -0.041 0.000 2.413 91 c HA -0.035 4.536 4.570 0.000 0.000 0.277 91 c C 2.904 176.962 174.090 -0.054 0.000 1.228 91 c CA 1.229 57.523 56.329 -0.057 0.000 1.731 91 c CB -1.472 41.004 42.510 -0.055 0.000 2.042 91 c HN 0.691 nan 8.230 nan 0.000 0.468 92 E N 0.709 120.900 120.200 -0.015 0.000 2.097 92 E HA -0.199 4.151 4.350 0.000 0.000 0.196 92 E C 1.863 178.435 176.600 -0.046 0.000 1.000 92 E CA 1.416 57.833 56.400 0.030 0.000 0.804 92 E CB -0.122 29.625 29.700 0.077 0.000 0.740 92 E HN 0.635 nan 8.360 nan 0.000 0.454 93 N N 0.321 118.986 118.700 -0.058 0.000 2.171 93 N HA -0.100 4.640 4.740 0.000 0.000 0.184 93 N C 1.635 177.063 175.510 -0.136 0.000 1.021 93 N CA 0.932 53.926 53.050 -0.094 0.000 0.854 93 N CB -0.168 38.285 38.487 -0.057 0.000 0.994 93 N HN 0.138 nan 8.380 nan 0.000 0.426 94 R N 0.427 120.858 120.500 -0.114 0.000 2.193 94 R HA 0.195 4.535 4.340 0.000 0.000 0.213 94 R C 2.137 178.349 176.300 -0.147 0.000 1.055 94 R CA 0.391 56.420 56.100 -0.118 0.000 0.995 94 R CB -0.047 30.196 30.300 -0.094 0.000 0.893 94 R HN 0.227 nan 8.270 nan 0.000 0.459 95 I N -0.234 120.231 120.570 -0.175 0.000 2.233 95 I HA -0.307 3.863 4.170 0.000 0.000 0.243 95 I C 2.610 178.556 176.117 -0.285 0.000 1.093 95 I CA 0.787 61.972 61.300 -0.192 0.000 1.380 95 I CB -0.336 37.587 38.000 -0.128 0.000 1.067 95 I HN 0.287 nan 8.210 nan 0.000 0.413 96 c N 1.359 119.616 118.600 -0.571 0.000 2.413 96 c HA -0.167 4.403 4.570 0.000 0.000 0.276 96 c C 2.817 176.658 174.090 -0.416 0.000 1.236 96 c CA 1.195 56.977 56.329 -0.912 0.000 1.735 96 c CB -0.939 40.990 42.510 -0.968 0.000 2.031 96 c HN 0.439 nan 8.230 nan 0.000 0.474 97 E N -0.137 119.902 120.200 -0.267 0.000 2.160 97 E HA -0.178 4.172 4.350 0.000 0.000 0.195 97 E C 2.253 178.775 176.600 -0.131 0.000 0.991 97 E CA 1.499 57.797 56.400 -0.170 0.000 0.810 97 E CB -0.698 28.925 29.700 -0.127 0.000 0.742 97 E HN 0.771 nan 8.360 nan 0.000 0.466 98 c N 1.018 119.552 118.600 -0.111 0.000 2.446 98 c HA -0.101 4.470 4.570 0.000 0.000 0.277 98 c C 2.242 176.340 174.090 0.012 0.000 1.275 98 c CA 0.548 56.844 56.329 -0.055 0.000 1.727 98 c CB -0.679 41.824 42.510 -0.012 0.000 2.010 98 c HN 0.380 nan 8.230 nan 0.000 0.486 99 D N 0.553 120.941 120.400 -0.021 0.000 2.144 99 D HA -0.112 4.528 4.640 0.000 0.000 0.200 99 D C 2.161 178.465 176.300 0.007 0.000 0.978 99 D CA 0.940 54.904 54.000 -0.059 0.000 0.833 99 D CB -0.456 40.350 40.800 0.011 0.000 0.961 99 D HN 0.520 nan 8.370 nan 0.000 0.470 100 K N 0.765 121.109 120.400 -0.094 0.000 2.057 100 K HA -0.124 4.196 4.320 0.000 0.000 0.207 100 K C 1.984 178.518 176.600 -0.110 0.000 1.049 100 K CA 1.323 57.536 56.287 -0.123 0.000 0.931 100 K CB -0.042 32.365 32.500 -0.156 0.000 0.714 100 K HN 0.025 nan 8.250 nan 0.000 0.440 101 A N 1.192 123.947 122.820 -0.107 0.000 1.883 101 A HA -0.134 4.186 4.320 0.000 0.000 0.217 101 A C 2.380 179.847 177.584 -0.194 0.000 1.186 101 A CA 2.044 54.008 52.037 -0.121 0.000 0.624 101 A CB -0.973 17.968 19.000 -0.099 0.000 0.822 101 A HN 0.510 nan 8.150 nan 0.000 0.444 102 A N -0.291 122.386 122.820 -0.239 0.000 1.940 102 A HA 0.135 4.455 4.320 0.000 0.000 0.219 102 A C 2.492 179.612 177.584 -0.774 0.000 1.176 102 A CA 2.230 53.932 52.037 -0.558 0.000 0.631 102 A CB -0.995 17.628 19.000 -0.629 0.000 0.814 102 A HN 1.051 nan 8.150 nan 0.000 0.446 103 A N 0.068 122.672 122.820 -0.361 0.000 1.845 103 A HA -0.084 4.236 4.320 0.000 0.000 0.215 103 A C 2.119 179.608 177.584 -0.159 0.000 1.195 103 A CA 1.506 53.406 52.037 -0.228 0.000 0.616 103 A CB -0.708 18.242 19.000 -0.084 0.000 0.832 103 A HN 0.467 nan 8.150 nan 0.000 0.443 104 I N -0.704 119.787 120.570 -0.132 0.000 2.151 104 I HA -0.377 3.793 4.170 0.000 0.000 0.243 104 I C 2.732 178.801 176.117 -0.081 0.000 1.080 104 I CA 1.538 62.789 61.300 -0.080 0.000 1.339 104 I CB -0.464 37.491 38.000 -0.075 0.000 1.039 104 I HN 0.575 nan 8.210 nan 0.000 0.409 105 c N 0.764 119.268 118.600 -0.158 0.000 2.393 105 c HA -0.247 4.323 4.570 0.000 0.000 0.276 105 c C 2.800 176.878 174.090 -0.021 0.000 1.215 105 c CA 0.887 57.135 56.329 -0.134 0.000 1.743 105 c CB -1.122 41.242 42.510 -0.243 0.000 2.044 105 c HN 0.441 nan 8.230 nan 0.000 0.464 106 F N 1.341 121.208 119.950 -0.138 0.000 2.095 106 F HA -0.058 4.470 4.527 0.000 0.000 0.298 106 F C 2.512 178.275 175.800 -0.062 0.000 1.104 106 F CA 1.960 59.859 58.000 -0.167 0.000 1.232 106 F CB -1.455 37.323 39.000 -0.371 0.000 0.987 106 F HN 0.203 nan 8.300 nan 0.000 0.475 107 R N 0.844 121.429 120.500 0.142 0.000 2.105 107 R HA -0.195 4.146 4.340 0.000 0.000 0.239 107 R C 1.982 178.323 176.300 0.067 0.000 1.135 107 R CA 1.622 57.772 56.100 0.084 0.000 0.967 107 R CB -0.836 29.491 30.300 0.044 0.000 0.861 107 R HN 0.401 nan 8.270 nan 0.000 0.442 108 Q N -0.740 119.093 119.800 0.054 0.000 2.472 108 Q HA 0.052 4.392 4.340 0.000 0.000 0.208 108 Q C 0.083 176.116 176.000 0.056 0.000 0.958 108 Q CA 0.814 56.641 55.803 0.041 0.000 0.932 108 Q CB 0.318 29.066 28.738 0.017 0.000 1.007 108 Q HN 0.400 nan 8.270 nan 0.000 0.508 109 N N -0.683 118.069 118.700 0.088 0.000 2.194 109 N HA 0.081 4.821 4.740 0.000 0.000 0.231 109 N C 0.771 176.358 175.510 0.128 0.000 1.247 109 N CA -0.001 53.107 53.050 0.096 0.000 0.884 109 N CB 0.604 39.148 38.487 0.096 0.000 1.146 109 N HN 0.226 nan 8.380 nan 0.000 0.516 110 L N 1.482 122.780 121.223 0.125 0.000 2.187 110 L HA -0.196 4.144 4.340 0.000 0.000 0.213 110 L C 2.013 178.956 176.870 0.122 0.000 1.100 110 L CA 1.456 56.373 54.840 0.129 0.000 0.765 110 L CB -0.320 41.782 42.059 0.072 0.000 0.904 110 L HN 0.374 nan 8.230 nan 0.000 0.437 111 N N -1.613 117.143 118.700 0.094 0.000 2.443 111 N HA -0.166 4.574 4.740 0.000 0.000 0.184 111 N C 1.106 176.678 175.510 0.104 0.000 1.037 111 N CA 1.365 54.464 53.050 0.082 0.000 0.896 111 N CB -0.152 38.371 38.487 0.059 0.000 0.959 111 N HN 0.299 nan 8.380 nan 0.000 0.442 112 T N -4.623 110.009 114.554 0.130 0.000 3.084 112 T HA 0.052 4.402 4.350 0.000 0.000 0.270 112 T C 0.019 174.840 174.700 0.202 0.000 1.008 112 T CA -0.748 61.435 62.100 0.139 0.000 0.900 112 T CB -0.648 68.282 68.868 0.103 0.000 1.084 112 T HN 0.264 nan 8.240 nan 0.000 0.538 113 Y N 3.029 123.383 120.300 0.090 0.000 2.810 113 Y HA 0.380 4.930 4.550 0.000 0.000 0.332 113 Y C 0.237 176.257 175.900 0.200 0.000 1.243 113 Y CA -0.207 57.964 58.100 0.120 0.000 1.537 113 Y CB 0.363 38.839 38.460 0.028 0.000 1.265 113 Y HN 0.233 nan 8.280 nan 0.000 0.572 114 S N 5.828 121.593 115.700 0.109 0.000 2.552 114 S HA 0.325 4.796 4.470 0.000 0.000 0.314 114 S C 0.443 175.026 174.600 -0.029 0.000 1.099 114 S CA -0.885 57.397 58.200 0.137 0.000 1.070 114 S CB 1.016 64.333 63.200 0.195 0.000 0.998 114 S HN 0.877 nan 8.310 nan 0.000 0.474 115 K N 2.818 123.259 120.400 0.068 0.000 2.362 115 K HA -0.056 4.264 4.320 0.000 0.000 0.200 115 K C 1.693 178.213 176.600 -0.133 0.000 1.046 115 K CA 0.941 57.250 56.287 0.036 0.000 0.952 115 K CB -0.018 32.537 32.500 0.091 0.000 0.753 115 K HN 0.711 nan 8.250 nan 0.000 0.466 116 K N -0.548 119.699 120.400 -0.255 0.000 2.555 116 K HA -0.102 4.218 4.320 0.000 0.000 0.193 116 K C 0.484 176.776 176.600 -0.513 0.000 1.032 116 K CA 1.049 57.116 56.287 -0.366 0.000 1.004 116 K CB 0.066 32.295 32.500 -0.451 0.000 0.804 116 K HN 0.090 nan 8.250 nan 0.000 0.496 117 Y N 0.837 120.885 120.300 -0.420 0.000 2.467 117 Y HA 0.340 4.890 4.550 0.000 0.000 0.250 117 Y C 0.589 176.101 175.900 -0.646 0.000 1.155 117 Y CA -0.612 57.071 58.100 -0.695 0.000 1.249 117 Y CB 0.241 37.948 38.460 -1.256 0.000 1.146 117 Y HN -0.041 nan 8.280 nan 0.000 0.524 118 M N 0.784 120.215 119.600 -0.282 0.000 2.228 118 M HA 0.094 4.575 4.480 0.000 0.000 0.351 118 M C 0.507 176.796 176.300 -0.019 0.000 1.233 118 M CA 0.329 55.563 55.300 -0.110 0.000 1.129 118 M CB 0.509 33.099 32.600 -0.017 0.000 1.604 118 M HN 0.215 nan 8.290 nan 0.000 0.457 119 L N 1.856 123.093 121.223 0.024 0.000 3.843 119 L HA -0.283 4.057 4.340 0.000 0.000 0.411 119 L C -0.425 176.484 176.870 0.066 0.000 1.205 119 L CA 0.019 54.877 54.840 0.031 0.000 0.945 119 L CB -2.241 39.821 42.059 0.005 0.000 1.929 119 L HN 0.644 nan 8.230 nan 0.000 0.934 120 Y N 3.991 124.258 120.300 -0.055 0.000 2.717 120 Y HA 0.171 4.721 4.550 0.000 0.000 0.330 120 Y C -1.062 174.834 175.900 -0.007 0.000 1.217 120 Y CA -1.726 56.354 58.100 -0.034 0.000 1.506 120 Y CB 0.492 38.938 38.460 -0.023 0.000 1.268 120 Y HN 0.023 nan 8.280 nan 0.000 0.561 121 P HA 0.008 nan 4.420 nan 0.000 0.276 121 P C -0.136 177.044 177.300 -0.199 0.000 1.235 121 P CA -0.280 62.713 63.100 -0.179 0.000 0.772 121 P CB 0.906 32.617 31.700 0.017 0.000 0.871 125 L N 1.693 122.371 121.223 -0.908 0.000 2.672 125 L HA 0.276 4.616 4.340 0.000 0.000 0.236 125 L C -0.439 176.321 176.870 -0.184 0.000 1.186 125 L CA 0.167 54.533 54.840 -0.790 0.000 0.977 125 L CB -0.205 41.228 42.059 -1.044 0.000 1.203 125 L HN 0.338 nan 8.230 nan 0.000 0.448 126 c N 0.995 119.536 118.600 -0.097 0.000 2.647 126 c HA 0.332 4.902 4.570 0.000 0.000 0.273 126 c C 0.264 174.362 174.090 0.012 0.000 1.088 126 c CA -1.131 55.215 56.329 0.027 0.000 1.529 126 c CB -0.054 42.484 42.510 0.046 0.000 1.810 126 c HN 0.330 nan 8.230 nan 0.000 0.422 127 K N 1.598 122.006 120.400 0.013 0.000 2.207 127 K HA 0.807 5.127 4.320 0.000 0.000 0.255 127 K C 0.170 176.792 176.600 0.037 0.000 0.941 127 K CA -0.189 56.111 56.287 0.023 0.000 0.825 127 K CB 1.737 34.243 32.500 0.010 0.000 1.119 127 K HN 0.877 nan 8.250 nan 0.000 0.430 128 G N 1.346 110.173 108.800 0.045 0.000 2.788 128 G HA2 -0.139 3.821 3.960 0.000 0.000 0.686 128 G HA3 -0.139 3.821 3.960 0.000 0.000 0.686 128 G C -1.118 173.827 174.900 0.076 0.000 1.147 128 G CA -0.897 44.232 45.100 0.049 0.000 0.755 128 G HN 0.462 nan 8.290 nan 0.000 0.634 129 E N -0.111 120.135 120.200 0.077 0.000 2.283 129 E HA 0.685 5.035 4.350 0.000 0.000 0.271 129 E C -0.227 176.431 176.600 0.096 0.000 1.031 129 E CA -0.619 55.849 56.400 0.113 0.000 0.868 129 E CB 1.871 31.631 29.700 0.099 0.000 1.094 129 E HN 0.575 nan 8.360 nan 0.000 0.401 130 L N 2.718 124.027 121.223 0.144 0.000 2.438 130 L HA 0.376 4.716 4.340 0.000 0.000 0.270 130 L C -0.169 176.848 176.870 0.245 0.000 0.972 130 L CA -0.564 54.319 54.840 0.073 0.000 0.831 130 L CB 1.527 43.460 42.059 -0.210 0.000 1.273 130 L HN 0.347 nan 8.230 nan 0.000 0.405 133 c N 0.000 118.678 118.600 0.131 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.337 56.329 0.014 0.000 1.963 133 c CB 0.000 42.429 42.510 -0.134 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568