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 3ktf_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAPILKDVVA YVEVWSSNGT ENYSKTFTTQ LVDXGAKVSK TFNKQVTHVI DATA SEQUENCE FKDGYQSTWD KAQKRGVKLV SVLWVEKCRT AGAHIDESLF PAANXNE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.565 177.584 -0.032 0.000 1.274 2 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 2 A CB 0.000 18.979 19.000 -0.034 0.000 0.831 3 A N 2.956 125.754 122.820 -0.037 0.000 2.604 3 A HA 0.956 5.279 4.320 0.006 0.000 0.295 3 A C -2.959 174.605 177.584 -0.034 0.000 1.067 3 A CA -1.177 50.843 52.037 -0.029 0.000 0.683 3 A CB 1.317 20.304 19.000 -0.022 0.000 1.281 3 A HN 0.721 nan 8.150 nan 0.000 0.407 4 P HA 0.177 nan 4.420 nan 0.000 0.218 4 P C 0.780 178.066 177.300 -0.023 0.000 1.793 4 P CA -0.097 62.987 63.100 -0.027 0.000 0.941 4 P CB -0.731 30.961 31.700 -0.015 0.000 1.919 5 I N -2.812 117.736 120.570 -0.037 0.000 2.614 5 I HA -0.072 4.101 4.170 0.006 0.000 0.258 5 I C 1.036 177.133 176.117 -0.033 0.000 1.189 5 I CA 1.059 62.348 61.300 -0.019 0.000 1.462 5 I CB -0.415 37.565 38.000 -0.033 0.000 1.092 5 I HN -0.027 nan 8.210 nan 0.000 0.442 6 L N 2.105 123.269 121.223 -0.097 0.000 2.928 6 L HA 0.218 4.561 4.340 0.006 0.000 0.246 6 L C 2.030 178.854 176.870 -0.075 0.000 1.239 6 L CA -0.140 54.606 54.840 -0.157 0.000 1.035 6 L CB -0.206 41.717 42.059 -0.227 0.000 1.360 6 L HN 0.305 nan 8.230 nan 0.000 0.529 7 K N -1.023 119.363 120.400 -0.022 0.000 2.211 7 K HA -0.188 4.136 4.320 0.006 0.000 0.204 7 K C 0.484 177.095 176.600 0.019 0.000 1.047 7 K CA 1.543 57.830 56.287 0.000 0.000 0.935 7 K CB 0.032 32.541 32.500 0.014 0.000 0.728 7 K HN 0.190 nan 8.250 nan 0.000 0.452 8 D N 1.079 121.504 120.400 0.042 0.000 2.339 8 D HA 0.063 4.707 4.640 0.006 0.000 0.217 8 D C -0.155 176.184 176.300 0.065 0.000 1.050 8 D CA 0.151 54.196 54.000 0.075 0.000 0.856 8 D CB 0.447 41.327 40.800 0.134 0.000 0.922 8 D HN -0.014 nan 8.370 nan 0.000 0.518 9 V N 1.405 121.309 119.914 -0.016 0.000 2.498 9 V HA 0.168 4.292 4.120 0.006 0.000 0.279 9 V C 0.366 176.456 176.094 -0.007 0.000 1.048 9 V CA -0.500 61.742 62.300 -0.097 0.000 0.967 9 V CB 2.087 33.731 31.823 -0.299 0.000 0.988 9 V HN -0.216 nan 8.190 nan 0.000 0.473 10 V N 5.044 124.999 119.914 0.068 0.000 2.304 10 V HA 0.646 4.770 4.120 0.006 0.000 0.278 10 V C 0.426 176.585 176.094 0.108 0.000 1.018 10 V CA -0.484 61.867 62.300 0.084 0.000 0.814 10 V CB 1.177 33.060 31.823 0.099 0.000 1.021 10 V HN 0.959 nan 8.190 nan 0.000 0.440 11 A N 4.579 127.449 122.820 0.083 0.000 2.306 11 A HA 0.779 5.103 4.320 0.006 0.000 0.314 11 A C -1.211 176.446 177.584 0.122 0.000 1.164 11 A CA -0.439 51.655 52.037 0.095 0.000 0.822 11 A CB 0.832 19.875 19.000 0.072 0.000 1.130 11 A HN 0.809 nan 8.150 nan 0.000 0.496 12 Y N 2.071 122.331 120.300 -0.067 0.000 2.341 12 Y HA 0.562 5.117 4.550 0.007 0.000 0.338 12 Y C -1.017 174.860 175.900 -0.038 0.000 0.965 12 Y CA -0.848 57.195 58.100 -0.095 0.000 1.108 12 Y CB 1.740 40.012 38.460 -0.314 0.000 1.180 12 Y HN 0.445 nan 8.280 nan 0.000 0.458 13 V N 6.259 125.788 119.914 -0.642 0.000 2.448 13 V HA 0.425 4.549 4.120 0.006 0.000 0.295 13 V C -0.933 174.897 176.094 -0.440 0.000 1.025 13 V CA -0.841 61.243 62.300 -0.361 0.000 0.859 13 V CB 1.635 33.388 31.823 -0.116 0.000 0.988 13 V HN 0.775 nan 8.190 nan 0.000 0.431 14 E N 3.606 123.689 120.200 -0.194 0.000 2.580 14 E HA 0.461 4.814 4.350 0.006 0.000 0.248 14 E C -1.591 175.003 176.600 -0.010 0.000 1.018 14 E CA -0.247 56.151 56.400 -0.003 0.000 0.775 14 E CB 2.315 32.117 29.700 0.169 0.000 1.378 14 E HN 0.439 nan 8.360 nan 0.000 0.401 15 V N 3.370 123.265 119.914 -0.032 0.000 2.409 15 V HA 0.420 4.544 4.120 0.006 0.000 0.290 15 V C -0.968 175.087 176.094 -0.066 0.000 1.017 15 V CA -0.681 61.582 62.300 -0.062 0.000 0.841 15 V CB 0.528 32.281 31.823 -0.118 0.000 1.003 15 V HN 0.538 nan 8.190 nan 0.000 0.426 16 W N 1.951 123.158 121.300 -0.154 0.000 2.820 16 W HA 0.639 5.301 4.660 0.004 0.000 0.350 16 W C 0.655 177.130 176.519 -0.074 0.000 1.116 16 W CA -0.589 56.648 57.345 -0.179 0.000 1.146 16 W CB 1.755 31.064 29.460 -0.253 0.000 1.433 16 W HN 0.580 nan 8.180 nan 0.000 0.561 17 S N -0.056 115.731 115.700 0.145 0.000 2.573 17 S HA 0.041 4.515 4.470 0.006 0.000 0.277 17 S C 0.875 175.549 174.600 0.123 0.000 1.346 17 S CA -0.044 58.268 58.200 0.186 0.000 1.034 17 S CB 1.196 64.477 63.200 0.134 0.000 0.879 17 S HN 0.440 nan 8.310 nan 0.000 0.528 18 S N 2.072 117.821 115.700 0.081 0.000 2.383 18 S HA -0.155 4.319 4.470 0.006 0.000 0.229 18 S C 1.809 176.407 174.600 -0.003 0.000 1.030 18 S CA 1.535 59.749 58.200 0.023 0.000 1.002 18 S CB -0.718 62.494 63.200 0.019 0.000 0.829 18 S HN 0.970 nan 8.310 nan 0.000 0.467 19 N N 0.960 119.671 118.700 0.019 0.000 2.461 19 N HA 0.117 4.860 4.740 0.006 0.000 0.188 19 N C 0.953 176.460 175.510 -0.006 0.000 1.134 19 N CA 0.873 53.924 53.050 0.001 0.000 0.878 19 N CB -0.737 37.760 38.487 0.016 0.000 0.972 19 N HN 0.346 nan 8.380 nan 0.000 0.456 20 G N -0.488 108.321 108.800 0.015 0.000 2.179 20 G HA2 -0.347 3.617 3.960 0.006 0.000 0.257 20 G HA3 -0.347 3.617 3.960 0.006 0.000 0.257 20 G C 0.816 175.801 174.900 0.143 0.000 1.010 20 G CA 1.121 46.212 45.100 -0.015 0.000 0.736 20 G HN 0.685 nan 8.290 nan 0.000 0.513 21 T N -3.428 111.218 114.554 0.153 0.000 3.040 21 T HA 0.363 4.717 4.350 0.006 0.000 0.252 21 T C 0.520 175.269 174.700 0.082 0.000 1.064 21 T CA 0.921 63.099 62.100 0.130 0.000 1.110 21 T CB 0.569 69.469 68.868 0.053 0.000 0.921 21 T HN 0.308 nan 8.240 nan 0.000 0.480 22 E N 2.454 122.624 120.200 -0.051 0.000 2.187 22 E HA 0.429 4.783 4.350 0.006 0.000 0.268 22 E C -1.348 174.684 176.600 -0.946 0.000 0.896 22 E CA -0.681 55.431 56.400 -0.480 0.000 0.766 22 E CB 1.641 30.959 29.700 -0.637 0.000 1.142 22 E HN 0.216 nan 8.360 nan 0.000 0.408 23 N N 2.294 120.259 118.700 -1.224 0.000 2.469 23 N HA 0.105 4.848 4.740 0.006 0.000 0.253 23 N C -0.895 174.057 175.510 -0.929 0.000 0.970 23 N CA -0.258 51.808 53.050 -1.640 0.000 0.940 23 N CB 0.291 37.738 38.487 -1.734 0.000 1.128 23 N HN 0.319 nan 8.380 nan 0.000 0.503 24 Y N 1.287 121.341 120.300 -0.409 0.000 2.493 24 Y HA 0.234 4.788 4.550 0.007 0.000 0.275 24 Y C 1.929 177.811 175.900 -0.030 0.000 1.183 24 Y CA -0.261 57.760 58.100 -0.131 0.000 1.258 24 Y CB -0.025 38.472 38.460 0.061 0.000 1.108 24 Y HN 0.479 nan 8.280 nan 0.000 0.521 25 S N 0.189 115.843 115.700 -0.076 0.000 2.400 25 S HA -0.231 4.242 4.470 0.006 0.000 0.232 25 S C 2.134 176.749 174.600 0.025 0.000 1.025 25 S CA 1.395 59.590 58.200 -0.009 0.000 0.993 25 S CB -0.050 63.074 63.200 -0.128 0.000 0.808 25 S HN 0.503 nan 8.310 nan 0.000 0.478 26 K N 0.713 121.093 120.400 -0.033 0.000 2.057 26 K HA -0.132 4.191 4.320 0.006 0.000 0.207 26 K C 2.352 178.917 176.600 -0.058 0.000 1.049 26 K CA 1.658 57.922 56.287 -0.039 0.000 0.931 26 K CB -0.401 32.066 32.500 -0.054 0.000 0.714 26 K HN 0.302 nan 8.250 nan 0.000 0.440 27 T N -0.530 113.966 114.554 -0.096 0.000 2.821 27 T HA -0.084 4.269 4.350 0.006 0.000 0.267 27 T C 1.468 175.933 174.700 -0.391 0.000 1.046 27 T CA 1.203 63.143 62.100 -0.267 0.000 1.139 27 T CB -0.222 68.414 68.868 -0.385 0.000 0.871 27 T HN 0.250 nan 8.240 nan 0.000 0.454 28 F N 1.218 121.145 119.950 -0.039 0.000 2.259 28 F HA 0.065 4.594 4.527 0.004 0.000 0.298 28 F C 2.818 178.595 175.800 -0.039 0.000 1.088 28 F CA 0.936 58.914 58.000 -0.036 0.000 1.358 28 F CB -0.810 38.180 39.000 -0.017 0.000 1.040 28 F HN 0.109 nan 8.300 nan 0.000 0.505 29 T N -0.777 113.822 114.554 0.074 0.000 2.684 29 T HA -0.204 4.150 4.350 0.006 0.000 0.267 29 T C 2.040 176.731 174.700 -0.015 0.000 1.036 29 T CA 2.154 64.269 62.100 0.025 0.000 1.148 29 T CB -0.591 68.281 68.868 0.005 0.000 0.863 29 T HN 0.235 nan 8.240 nan 0.000 0.436 30 T N 2.156 116.679 114.554 -0.052 0.000 2.788 30 T HA -0.127 4.227 4.350 0.006 0.000 0.268 30 T C 2.164 176.815 174.700 -0.081 0.000 1.044 30 T CA 1.221 63.279 62.100 -0.070 0.000 1.139 30 T CB -0.284 68.527 68.868 -0.095 0.000 0.867 30 T HN 0.500 nan 8.240 nan 0.000 0.454 31 Q N 0.213 119.951 119.800 -0.104 0.000 2.079 31 Q HA 0.046 4.390 4.340 0.006 0.000 0.200 31 Q C 2.382 178.336 176.000 -0.077 0.000 0.974 31 Q CA 1.033 56.774 55.803 -0.105 0.000 0.840 31 Q CB -0.312 28.351 28.738 -0.125 0.000 0.898 31 Q HN 0.455 nan 8.270 nan 0.000 0.430 32 L N -0.285 120.915 121.223 -0.038 0.000 2.027 32 L HA -0.174 4.170 4.340 0.006 0.000 0.206 32 L C 2.336 179.175 176.870 -0.053 0.000 1.074 32 L CA 0.762 55.577 54.840 -0.042 0.000 0.745 32 L CB -0.451 41.617 42.059 0.014 0.000 0.898 32 L HN 0.082 nan 8.230 nan 0.000 0.433 33 V N -0.799 119.093 119.914 -0.036 0.000 2.392 33 V HA -0.238 3.886 4.120 0.006 0.000 0.249 33 V C 1.016 177.082 176.094 -0.045 0.000 1.059 33 V CA 1.128 63.408 62.300 -0.034 0.000 1.051 33 V CB -0.641 31.168 31.823 -0.025 0.000 0.658 33 V HN 0.395 nan 8.190 nan 0.000 0.455 37 A N 0.613 123.404 122.820 -0.048 0.000 2.406 37 A HA 0.609 4.933 4.320 0.006 0.000 0.243 37 A C 0.402 177.979 177.584 -0.011 0.000 1.082 37 A CA 0.197 52.212 52.037 -0.038 0.000 0.786 37 A CB 0.481 19.452 19.000 -0.047 0.000 1.029 37 A HN 0.317 nan 8.150 nan 0.000 0.495 38 K N 0.901 121.304 120.400 0.005 0.000 2.172 38 K HA 0.534 4.858 4.320 0.006 0.000 0.276 38 K C -1.432 175.189 176.600 0.035 0.000 1.013 38 K CA -0.364 55.937 56.287 0.023 0.000 0.913 38 K CB 0.934 33.455 32.500 0.035 0.000 1.055 38 K HN 0.376 nan 8.250 nan 0.000 0.461 39 V N 3.048 122.987 119.914 0.042 0.000 2.444 39 V HA 0.185 4.309 4.120 0.006 0.000 0.294 39 V C -0.273 175.871 176.094 0.083 0.000 1.022 39 V CA -0.803 61.532 62.300 0.059 0.000 0.850 39 V CB 1.451 33.298 31.823 0.040 0.000 0.992 39 V HN 0.858 nan 8.190 nan 0.000 0.426 40 S N 3.426 119.202 115.700 0.127 0.000 2.545 40 S HA 0.301 4.775 4.470 0.006 0.000 0.275 40 S C 1.072 175.809 174.600 0.228 0.000 1.299 40 S CA -0.460 57.839 58.200 0.165 0.000 1.048 40 S CB 0.847 64.159 63.200 0.186 0.000 0.938 40 S HN 0.751 nan 8.310 nan 0.000 0.496 41 K N 1.449 121.962 120.400 0.189 0.000 2.288 41 K HA 0.009 4.333 4.320 0.006 0.000 0.201 41 K C 0.813 177.615 176.600 0.337 0.000 1.048 41 K CA 0.880 57.297 56.287 0.215 0.000 0.956 41 K CB 0.020 32.605 32.500 0.140 0.000 0.746 41 K HN 0.795 nan 8.250 nan 0.000 0.461 42 T N -3.096 111.619 114.554 0.268 0.000 2.924 42 T HA 0.293 4.647 4.350 0.006 0.000 0.291 42 T C -0.611 174.107 174.700 0.032 0.000 1.045 42 T CA -0.878 61.320 62.100 0.164 0.000 1.015 42 T CB 1.244 70.162 68.868 0.083 0.000 1.103 42 T HN 0.092 nan 8.240 nan 0.000 0.496 43 F N 4.212 123.833 119.950 -0.548 0.000 2.499 43 F HA 0.279 4.810 4.527 0.007 0.000 0.353 43 F C 0.310 175.951 175.800 -0.265 0.000 1.196 43 F CA -1.199 56.412 58.000 -0.649 0.000 1.244 43 F CB -0.114 38.251 39.000 -1.058 0.000 1.577 43 F HN 0.792 nan 8.300 nan 0.000 0.614 44 N N 2.831 121.637 118.700 0.177 0.000 2.538 44 N HA 0.198 4.942 4.740 0.006 0.000 0.292 44 N C 0.491 176.061 175.510 0.099 0.000 1.262 44 N CA -0.711 52.380 53.050 0.068 0.000 0.976 44 N CB 0.470 38.990 38.487 0.054 0.000 1.161 44 N HN 0.122 nan 8.380 nan 0.000 0.598 45 K N -0.773 119.649 120.400 0.037 0.000 2.365 45 K HA -0.049 4.275 4.320 0.006 0.000 0.199 45 K C 0.974 177.616 176.600 0.069 0.000 1.045 45 K CA 1.027 57.333 56.287 0.033 0.000 0.962 45 K CB -0.130 32.371 32.500 0.001 0.000 0.759 45 K HN 0.546 nan 8.250 nan 0.000 0.469 46 Q N 0.312 120.161 119.800 0.082 0.000 2.424 46 Q HA 0.052 4.396 4.340 0.006 0.000 0.204 46 Q C 0.220 176.287 176.000 0.112 0.000 0.933 46 Q CA 0.063 55.916 55.803 0.084 0.000 0.929 46 Q CB 0.220 29.001 28.738 0.070 0.000 1.037 46 Q HN -0.064 nan 8.270 nan 0.000 0.511 47 V N 1.839 121.844 119.914 0.151 0.000 2.540 47 V HA -0.054 4.070 4.120 0.006 0.000 0.297 47 V C 1.376 177.555 176.094 0.142 0.000 1.024 47 V CA 1.311 63.705 62.300 0.157 0.000 1.105 47 V CB 0.911 32.835 31.823 0.169 0.000 0.938 47 V HN 0.486 nan 8.190 nan 0.000 0.482 48 T N 0.773 115.417 114.554 0.150 0.000 2.990 48 T HA 0.202 4.556 4.350 0.006 0.000 0.250 48 T C 0.339 175.052 174.700 0.021 0.000 1.041 48 T CA 0.154 62.337 62.100 0.139 0.000 1.010 48 T CB 0.075 69.103 68.868 0.265 0.000 1.003 48 T HN 0.662 nan 8.240 nan 0.000 0.499 49 H N -0.142 118.892 119.070 -0.060 0.000 2.759 49 H HA 0.692 5.251 4.556 0.006 0.000 0.354 49 H C -1.438 173.807 175.328 -0.139 0.000 1.074 49 H CA -0.726 55.241 56.048 -0.134 0.000 1.226 49 H CB 2.147 31.813 29.762 -0.160 0.000 1.648 49 H HN 0.021 nan 8.280 nan 0.000 0.529 50 V N 4.819 124.687 119.914 -0.077 0.000 2.384 50 V HA 0.312 4.436 4.120 0.006 0.000 0.287 50 V C 0.082 176.197 176.094 0.034 0.000 1.020 50 V CA -0.570 61.699 62.300 -0.052 0.000 0.850 50 V CB 1.117 32.871 31.823 -0.116 0.000 0.987 50 V HN 0.634 nan 8.190 nan 0.000 0.436 51 I N 5.729 126.339 120.570 0.066 0.000 2.304 51 I HA 0.399 4.573 4.170 0.006 0.000 0.291 51 I C -0.717 175.487 176.117 0.145 0.000 1.018 51 I CA -0.067 61.291 61.300 0.096 0.000 1.260 51 I CB 0.695 38.740 38.000 0.075 0.000 1.390 51 I HN 0.531 nan 8.210 nan 0.000 0.475 52 F N 7.785 127.764 119.950 0.048 0.000 2.518 52 F HA 0.520 5.051 4.527 0.005 0.000 0.323 52 F C -0.539 175.332 175.800 0.119 0.000 1.129 52 F CA -0.597 57.479 58.000 0.127 0.000 0.920 52 F CB 1.202 40.352 39.000 0.251 0.000 1.160 52 F HN 0.302 nan 8.300 nan 0.000 0.440 53 K N 5.801 125.959 120.400 -0.403 0.000 2.652 53 K HA 0.218 4.542 4.320 0.006 0.000 0.249 53 K C -1.029 175.286 176.600 -0.475 0.000 0.986 53 K CA -0.437 55.691 56.287 -0.266 0.000 0.867 53 K CB 0.936 33.375 32.500 -0.102 0.000 1.201 53 K HN 0.754 nan 8.250 nan 0.000 0.450 54 D N 2.047 122.155 120.400 -0.486 0.000 2.751 54 D HA -0.168 4.476 4.640 0.006 0.000 0.233 54 D C 0.317 176.301 176.300 -0.526 0.000 1.149 54 D CA 1.540 55.338 54.000 -0.337 0.000 0.682 54 D CB -0.828 39.898 40.800 -0.124 0.000 1.068 54 D HN 0.816 nan 8.370 nan 0.000 0.429 55 G N -1.252 106.915 108.800 -1.056 0.000 2.508 55 G HA2 0.358 4.322 3.960 0.006 0.000 0.278 55 G HA3 0.358 4.322 3.960 0.006 0.000 0.278 55 G C -0.178 174.613 174.900 -0.182 0.000 1.389 55 G CA -0.629 44.086 45.100 -0.642 0.000 1.050 55 G HN 0.135 nan 8.290 nan 0.000 0.522 56 Y N -0.496 119.888 120.300 0.140 0.000 2.411 56 Y HA 0.151 4.706 4.550 0.008 0.000 0.333 56 Y C 1.851 177.974 175.900 0.371 0.000 1.186 56 Y CA 0.175 58.380 58.100 0.174 0.000 1.381 56 Y CB 1.403 39.959 38.460 0.160 0.000 1.273 56 Y HN 0.590 nan 8.280 nan 0.000 0.546 57 Q N 1.658 121.677 119.800 0.366 0.000 2.152 57 Q HA -0.222 4.122 4.340 0.006 0.000 0.206 57 Q C 2.311 178.501 176.000 0.317 0.000 0.985 57 Q CA 2.230 58.208 55.803 0.291 0.000 0.863 57 Q CB -0.310 28.519 28.738 0.152 0.000 0.904 57 Q HN 0.766 nan 8.270 nan 0.000 0.422 58 S N -1.685 114.184 115.700 0.282 0.000 2.419 58 S HA -0.146 4.328 4.470 0.006 0.000 0.233 58 S C 1.802 176.546 174.600 0.241 0.000 1.016 58 S CA 1.578 59.895 58.200 0.196 0.000 0.974 58 S CB -0.489 62.768 63.200 0.096 0.000 0.786 58 S HN 0.543 nan 8.310 nan 0.000 0.492 59 T N 1.177 115.979 114.554 0.413 0.000 2.777 59 T HA -0.062 4.292 4.350 0.006 0.000 0.266 59 T C 1.328 176.280 174.700 0.420 0.000 1.040 59 T CA 1.127 63.555 62.100 0.546 0.000 1.141 59 T CB -0.490 68.852 68.868 0.789 0.000 0.868 59 T HN 0.679 nan 8.240 nan 0.000 0.444 60 W N 2.402 123.749 121.300 0.079 0.000 2.335 60 W HA -0.167 4.497 4.660 0.007 0.000 0.311 60 W C 1.393 177.855 176.519 -0.096 0.000 1.213 60 W CA 1.431 58.603 57.345 -0.288 0.000 1.274 60 W CB -0.282 28.931 29.460 -0.411 0.000 1.148 60 W HN 0.246 nan 8.180 nan 0.000 0.498 61 D N 0.231 120.736 120.400 0.175 0.000 2.117 61 D HA -0.197 4.447 4.640 0.006 0.000 0.198 61 D C 2.009 178.283 176.300 -0.044 0.000 0.982 61 D CA 1.763 55.796 54.000 0.055 0.000 0.828 61 D CB -0.454 40.413 40.800 0.110 0.000 0.967 61 D HN 0.221 nan 8.370 nan 0.000 0.464 62 K N 0.825 121.218 120.400 -0.011 0.000 2.026 62 K HA -0.098 4.226 4.320 0.006 0.000 0.208 62 K C 2.049 178.628 176.600 -0.036 0.000 1.048 62 K CA 1.333 57.554 56.287 -0.111 0.000 0.929 62 K CB -0.072 32.264 32.500 -0.273 0.000 0.713 62 K HN 0.002 nan 8.250 nan 0.000 0.439 63 A N 1.136 124.043 122.820 0.145 0.000 1.908 63 A HA -0.239 4.085 4.320 0.006 0.000 0.218 63 A C 2.060 179.559 177.584 -0.141 0.000 1.181 63 A CA 1.684 53.785 52.037 0.107 0.000 0.627 63 A CB -0.543 18.439 19.000 -0.032 0.000 0.818 63 A HN 0.504 nan 8.150 nan 0.000 0.445 64 Q N -0.581 119.045 119.800 -0.289 0.000 2.049 64 Q HA -0.130 4.214 4.340 0.006 0.000 0.198 64 Q C 2.014 177.918 176.000 -0.160 0.000 0.971 64 Q CA 1.544 57.170 55.803 -0.294 0.000 0.833 64 Q CB -0.196 28.323 28.738 -0.365 0.000 0.896 64 Q HN 0.662 nan 8.270 nan 0.000 0.434 65 K N 0.339 120.664 120.400 -0.125 0.000 2.283 65 K HA -0.062 4.261 4.320 0.006 0.000 0.202 65 K C 1.879 178.428 176.600 -0.086 0.000 1.048 65 K CA 0.704 56.935 56.287 -0.093 0.000 0.948 65 K CB 0.065 32.516 32.500 -0.082 0.000 0.742 65 K HN 0.060 nan 8.250 nan 0.000 0.458 66 R N -0.447 120.003 120.500 -0.082 0.000 2.300 66 R HA 0.037 4.381 4.340 0.006 0.000 0.199 66 R C 0.777 177.051 176.300 -0.044 0.000 0.920 66 R CA 0.574 56.636 56.100 -0.062 0.000 1.046 66 R CB 0.558 30.827 30.300 -0.051 0.000 0.984 66 R HN 0.342 nan 8.270 nan 0.000 0.493 67 G N 1.762 110.523 108.800 -0.065 0.000 2.160 67 G HA2 -0.271 3.693 3.960 0.006 0.000 0.251 67 G HA3 -0.271 3.693 3.960 0.006 0.000 0.251 67 G C 0.342 175.191 174.900 -0.085 0.000 1.008 67 G CA 0.404 45.456 45.100 -0.080 0.000 0.724 67 G HN 0.282 nan 8.290 nan 0.000 0.514 68 V N -3.029 116.845 119.914 -0.067 0.000 3.319 68 V HA 0.671 4.794 4.120 0.006 0.000 0.303 68 V C 0.704 176.672 176.094 -0.211 0.000 1.094 68 V CA -1.107 61.134 62.300 -0.098 0.000 1.106 68 V CB 1.007 32.828 31.823 -0.002 0.000 1.099 68 V HN 0.193 nan 8.190 nan 0.000 0.476 69 K N 2.467 122.654 120.400 -0.355 0.000 2.349 69 K HA 0.419 4.743 4.320 0.006 0.000 0.288 69 K C -0.707 175.678 176.600 -0.357 0.000 1.058 69 K CA -0.169 55.848 56.287 -0.449 0.000 0.953 69 K CB 0.952 32.944 32.500 -0.846 0.000 0.997 69 K HN 0.691 nan 8.250 nan 0.000 0.477 70 L N 4.912 125.962 121.223 -0.290 0.000 2.295 70 L HA 0.277 4.621 4.340 0.006 0.000 0.281 70 L C -0.716 176.061 176.870 -0.155 0.000 1.018 70 L CA -0.762 53.936 54.840 -0.237 0.000 0.841 70 L CB 1.292 43.128 42.059 -0.372 0.000 1.218 70 L HN 0.398 nan 8.230 nan 0.000 0.424 71 V N 1.860 121.723 119.914 -0.085 0.000 2.960 71 V HA 0.869 4.993 4.120 0.006 0.000 0.315 71 V C 0.165 176.349 176.094 0.150 0.000 1.087 71 V CA -0.188 62.107 62.300 -0.009 0.000 0.982 71 V CB 1.546 33.221 31.823 -0.246 0.000 1.039 71 V HN 0.849 nan 8.190 nan 0.000 0.437 72 S N 1.320 117.161 115.700 0.236 0.000 2.645 72 S HA 0.344 4.818 4.470 0.006 0.000 0.266 72 S C 1.315 176.016 174.600 0.168 0.000 1.258 72 S CA -0.016 58.322 58.200 0.228 0.000 0.990 72 S CB 1.236 64.597 63.200 0.268 0.000 0.967 72 S HN 2.067 nan 8.310 nan 0.000 0.556 73 V N -0.424 119.499 119.914 0.014 0.000 2.594 73 V HA -0.111 4.012 4.120 0.006 0.000 0.253 73 V C 2.027 178.138 176.094 0.028 0.000 1.069 73 V CA 1.479 63.688 62.300 -0.150 0.000 1.082 73 V CB -1.424 30.087 31.823 -0.520 0.000 0.680 73 V HN 0.812 nan 8.190 nan 0.000 0.469 74 L N -1.532 119.768 121.223 0.127 0.000 2.265 74 L HA -0.102 4.242 4.340 0.006 0.000 0.215 74 L C 2.375 179.161 176.870 -0.140 0.000 1.117 74 L CA 2.038 56.965 54.840 0.145 0.000 0.782 74 L CB -0.516 41.770 42.059 0.377 0.000 0.914 74 L HN 0.603 nan 8.230 nan 0.000 0.441 75 W N 0.268 121.320 121.300 -0.413 0.000 2.381 75 W HA -0.166 4.497 4.660 0.004 0.000 0.301 75 W C 2.196 178.463 176.519 -0.419 0.000 1.205 75 W CA 1.502 58.352 57.345 -0.826 0.000 1.285 75 W CB -0.321 28.935 29.460 -0.340 0.000 1.133 75 W HN -0.192 nan 8.180 nan 0.000 0.521 76 V N 0.871 120.708 119.914 -0.129 0.000 2.295 76 V HA -0.336 3.788 4.120 0.006 0.000 0.246 76 V C 2.351 178.297 176.094 -0.245 0.000 1.049 76 V CA 2.457 64.630 62.300 -0.211 0.000 1.024 76 V CB -1.158 30.746 31.823 0.135 0.000 0.648 76 V HN 0.318 nan 8.190 nan 0.000 0.447 77 E N 0.430 120.563 120.200 -0.112 0.000 2.077 77 E HA -0.325 4.029 4.350 0.006 0.000 0.193 77 E C 2.213 178.707 176.600 -0.177 0.000 0.989 77 E CA 1.786 58.134 56.400 -0.086 0.000 0.800 77 E CB -0.045 29.659 29.700 0.005 0.000 0.746 77 E HN 0.452 nan 8.360 nan 0.000 0.452 78 K N 0.487 120.716 120.400 -0.284 0.000 2.057 78 K HA -0.074 4.249 4.320 0.006 0.000 0.206 78 K C 2.037 178.443 176.600 -0.323 0.000 1.050 78 K CA 1.510 57.635 56.287 -0.269 0.000 0.935 78 K CB -0.649 31.675 32.500 -0.294 0.000 0.715 78 K HN 0.206 nan 8.250 nan 0.000 0.439 79 C N 0.259 119.231 119.300 -0.547 0.000 2.413 79 C HA -0.050 4.413 4.460 0.006 0.000 0.276 79 C C 2.704 177.514 174.990 -0.300 0.000 1.248 79 C CA 1.091 59.808 59.018 -0.501 0.000 1.742 79 C CB -0.774 26.473 27.740 -0.823 0.000 2.017 79 C HN 0.558 nan 8.230 nan 0.000 0.481 80 R N 0.966 121.303 120.500 -0.270 0.000 2.062 80 R HA -0.140 4.204 4.340 0.006 0.000 0.231 80 R C 2.315 178.540 176.300 -0.125 0.000 1.136 80 R CA 2.283 58.277 56.100 -0.177 0.000 0.948 80 R CB -0.589 29.622 30.300 -0.149 0.000 0.845 80 R HN 0.683 nan 8.270 nan 0.000 0.430 81 T N -2.147 112.341 114.554 -0.110 0.000 2.951 81 T HA 0.056 4.410 4.350 0.006 0.000 0.268 81 T C 1.822 176.489 174.700 -0.055 0.000 1.073 81 T CA 0.913 62.973 62.100 -0.067 0.000 1.134 81 T CB -0.041 68.801 68.868 -0.044 0.000 0.884 81 T HN 0.305 nan 8.240 nan 0.000 0.479 82 A N 1.103 123.882 122.820 -0.069 0.000 2.081 82 A HA 0.562 4.885 4.320 0.006 0.000 0.214 82 A C 2.068 179.624 177.584 -0.046 0.000 1.158 82 A CA 0.618 52.630 52.037 -0.042 0.000 0.724 82 A CB -1.119 17.862 19.000 -0.031 0.000 0.826 82 A HN 1.335 nan 8.150 nan 0.000 0.463 83 G N -1.253 107.504 108.800 -0.072 0.000 2.356 83 G HA2 0.161 4.125 3.960 0.006 0.000 0.296 83 G HA3 0.161 4.125 3.960 0.006 0.000 0.296 83 G C 0.192 175.063 174.900 -0.049 0.000 1.022 83 G CA 0.739 45.799 45.100 -0.066 0.000 0.961 83 G HN 1.748 nan 8.290 nan 0.000 0.510 84 A N -1.120 121.665 122.820 -0.058 0.000 2.587 84 A HA 0.760 5.084 4.320 0.006 0.000 0.293 84 A C -0.413 177.175 177.584 0.006 0.000 1.087 84 A CA -0.111 51.922 52.037 -0.006 0.000 0.692 84 A CB 0.920 19.932 19.000 0.019 0.000 1.291 84 A HN 1.094 nan 8.150 nan 0.000 0.407 85 H N 2.306 121.351 119.070 -0.042 0.000 3.004 85 H HA 0.379 4.939 4.556 0.006 0.000 0.267 85 H C -0.353 175.028 175.328 0.087 0.000 1.165 85 H CA -0.721 55.325 56.048 -0.003 0.000 1.450 85 H CB 0.033 29.837 29.762 0.070 0.000 1.488 85 H HN 0.422 nan 8.280 nan 0.000 0.478 86 I N 3.643 124.400 120.570 0.312 0.000 2.638 86 I HA -0.076 4.098 4.170 0.006 0.000 0.286 86 I C 0.841 177.323 176.117 0.607 0.000 1.088 86 I CA -0.152 61.350 61.300 0.336 0.000 1.397 86 I CB 0.681 38.754 38.000 0.121 0.000 1.414 86 I HN 0.752 nan 8.210 nan 0.000 0.566 87 D N 4.545 125.193 120.400 0.414 0.000 2.434 87 D HA -0.047 4.597 4.640 0.006 0.000 0.252 87 D C 0.883 177.450 176.300 0.444 0.000 1.185 87 D CA 0.273 54.478 54.000 0.342 0.000 0.886 87 D CB 0.807 41.734 40.800 0.211 0.000 1.148 87 D HN 0.376 nan 8.370 nan 0.000 0.483 88 E N 1.166 121.536 120.200 0.282 0.000 2.338 88 E HA -0.135 4.218 4.350 0.006 0.000 0.197 88 E C 1.907 178.556 176.600 0.082 0.000 1.007 88 E CA 0.879 57.299 56.400 0.034 0.000 0.849 88 E CB 0.008 29.555 29.700 -0.256 0.000 0.774 88 E HN 0.541 nan 8.360 nan 0.000 0.506 89 S N 0.117 115.867 115.700 0.083 0.000 2.474 89 S HA -0.056 4.418 4.470 0.006 0.000 0.235 89 S C 1.705 176.325 174.600 0.032 0.000 0.997 89 S CA 0.488 58.707 58.200 0.032 0.000 0.949 89 S CB -0.231 62.977 63.200 0.013 0.000 0.766 89 S HN 0.232 nan 8.310 nan 0.000 0.517 90 L N -0.735 120.536 121.223 0.080 0.000 2.554 90 L HA 0.308 4.651 4.340 0.006 0.000 0.226 90 L C 0.038 176.620 176.870 -0.481 0.000 1.137 90 L CA 0.445 55.193 54.840 -0.152 0.000 0.863 90 L CB -0.247 41.726 42.059 -0.143 0.000 0.985 90 L HN 0.271 nan 8.230 nan 0.000 0.451 91 F N 0.211 120.221 119.950 0.101 0.000 2.577 91 F HA 0.315 4.844 4.527 0.004 0.000 0.342 91 F C -2.141 173.695 175.800 0.061 0.000 1.479 91 F CA -2.210 55.862 58.000 0.120 0.000 1.110 91 F CB 0.331 39.477 39.000 0.244 0.000 1.306 91 F HN -0.147 nan 8.300 nan 0.000 0.554 92 P HA 0.132 nan 4.420 nan 0.000 0.268 92 P C -0.015 177.387 177.300 0.169 0.000 1.205 92 P CA 0.142 63.296 63.100 0.091 0.000 0.771 92 P CB 1.195 32.931 31.700 0.060 0.000 0.858 93 A N 2.869 125.803 122.820 0.190 0.000 2.366 93 A HA 0.528 4.852 4.320 0.006 0.000 0.249 93 A C 0.381 178.241 177.584 0.460 0.000 1.084 93 A CA -0.091 52.155 52.037 0.349 0.000 0.794 93 A CB -0.132 19.134 19.000 0.443 0.000 1.034 93 A HN 0.641 nan 8.150 nan 0.000 0.491 94 A N 1.125 124.184 122.820 0.399 0.000 2.320 94 A HA 0.709 5.033 4.320 0.006 0.000 0.334 94 A C -0.061 177.522 177.584 -0.002 0.000 1.147 94 A CA -0.593 51.573 52.037 0.215 0.000 0.820 94 A CB 0.785 19.865 19.000 0.133 0.000 1.218 94 A HN 1.020 nan 8.150 nan 0.000 0.482 98 E N 0.000 120.050 120.200 -0.251 0.000 2.725 98 E HA 0.000 4.354 4.350 0.006 0.000 0.291 98 E CA 0.000 56.283 56.400 -0.195 0.000 0.976 98 E CB 0.000 29.581 29.700 -0.198 0.000 0.812 98 E HN 0.000 nan 8.360 nan 0.000 0.440