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 3kjj_1_D DATA FIRST_RESID 0 DATA SEQUENCE HXDIRYFGTT PRYSEAVGAN GLIFLSGXVP ENGETAAEQT ADVLAQIDRW DATA SEQUENCE LAECGSDKAH VLDAVIYLRD XGDYAEXNGV WDAWVAAGRT PARACVEARL DATA SEQUENCE ARPEWRVEIK ITAVKRDA 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.340 175.328 0.021 0.000 0.993 0 H CA 0.000 56.059 56.048 0.018 0.000 1.023 0 H CB 0.000 29.773 29.762 0.018 0.000 1.292 3 I N 1.101 121.600 120.570 -0.119 0.000 2.392 3 I HA 0.446 4.616 4.170 0.000 0.000 0.295 3 I C 0.377 176.335 176.117 -0.265 0.000 0.985 3 I CA -0.621 60.540 61.300 -0.232 0.000 1.221 3 I CB 1.702 39.485 38.000 -0.361 0.000 1.366 3 I HN 0.004 nan 8.210 nan 0.000 0.467 4 R N 4.850 125.142 120.500 -0.346 0.000 2.494 4 R HA 0.519 4.859 4.340 0.000 0.000 0.305 4 R C -1.775 174.140 176.300 -0.643 0.000 0.959 4 R CA -0.482 55.389 56.100 -0.382 0.000 0.864 4 R CB 1.250 31.372 30.300 -0.296 0.000 1.159 4 R HN 0.448 nan 8.270 nan 0.000 0.446 5 Y N 3.642 123.647 120.300 -0.491 0.000 2.409 5 Y HA 0.481 5.031 4.550 0.000 0.000 0.339 5 Y C -0.684 174.872 175.900 -0.574 0.000 1.033 5 Y CA -0.610 57.279 58.100 -0.351 0.000 1.094 5 Y CB 1.493 39.845 38.460 -0.180 0.000 1.210 5 Y HN 0.391 nan 8.280 nan 0.000 0.456 6 F N -0.015 119.997 119.950 0.104 0.000 2.540 6 F HA 0.558 5.085 4.527 0.000 0.000 0.317 6 F C 0.685 176.421 175.800 -0.106 0.000 1.104 6 F CA -1.320 56.721 58.000 0.068 0.000 0.913 6 F CB 2.204 41.270 39.000 0.111 0.000 1.170 6 F HN 0.692 nan 8.300 nan 0.000 0.450 7 G N 1.655 110.551 108.800 0.159 0.000 2.323 7 G HA2 -0.254 3.706 3.960 0.000 0.000 0.292 7 G HA3 -0.254 3.706 3.960 0.000 0.000 0.292 7 G C -0.033 174.837 174.900 -0.051 0.000 1.040 7 G CA 0.115 45.229 45.100 0.024 0.000 0.942 7 G HN 0.709 nan 8.290 nan 0.000 0.506 8 T N 1.024 115.565 114.554 -0.021 0.000 2.888 8 T HA 0.487 4.837 4.350 0.000 0.000 0.301 8 T C 1.031 175.634 174.700 -0.163 0.000 1.001 8 T CA 0.847 62.893 62.100 -0.090 0.000 1.147 8 T CB 1.155 69.971 68.868 -0.085 0.000 0.931 8 T HN 1.053 nan 8.240 nan 0.000 0.541 9 T N 0.525 114.894 114.554 -0.308 0.000 2.927 9 T HA 0.529 4.879 4.350 0.000 0.000 0.286 9 T C -1.862 172.679 174.700 -0.265 0.000 1.040 9 T CA -1.987 59.909 62.100 -0.340 0.000 1.010 9 T CB 1.631 70.135 68.868 -0.606 0.000 1.177 9 T HN 0.235 nan 8.240 nan 0.000 0.546 10 P HA 0.067 nan 4.420 nan 0.000 0.234 10 P C 1.032 178.263 177.300 -0.114 0.000 1.167 10 P CA 0.538 63.559 63.100 -0.131 0.000 0.763 10 P CB 0.282 31.929 31.700 -0.088 0.000 0.835 11 R N -0.728 119.676 120.500 -0.159 0.000 2.142 11 R HA 0.072 4.412 4.340 0.000 0.000 0.204 11 R C 0.373 176.698 176.300 0.041 0.000 1.059 11 R CA 0.491 56.569 56.100 -0.037 0.000 1.055 11 R CB 0.377 30.717 30.300 0.067 0.000 0.976 11 R HN 0.182 nan 8.270 nan 0.000 0.483 12 Y N -3.099 117.194 120.300 -0.011 0.000 2.670 12 Y HA 0.644 5.194 4.550 0.000 0.000 0.334 12 Y C -1.326 174.562 175.900 -0.020 0.000 1.185 12 Y CA -1.407 56.686 58.100 -0.011 0.000 1.053 12 Y CB 1.175 39.627 38.460 -0.014 0.000 1.298 12 Y HN -0.285 nan 8.280 nan 0.000 0.459 13 S N 1.331 117.162 115.700 0.219 0.000 2.482 13 S HA 0.242 4.712 4.470 0.000 0.000 0.303 13 S C 0.410 175.088 174.600 0.130 0.000 1.091 13 S CA -0.812 57.467 58.200 0.130 0.000 1.057 13 S CB 1.609 64.910 63.200 0.167 0.000 1.031 13 S HN 0.735 nan 8.310 nan 0.000 0.485 14 E N 1.341 121.468 120.200 -0.120 0.000 2.110 14 E HA -0.055 4.295 4.350 0.000 0.000 0.193 14 E C 0.601 176.950 176.600 -0.420 0.000 0.988 14 E CA 0.766 56.865 56.400 -0.501 0.000 0.804 14 E CB 0.106 28.880 29.700 -1.542 0.000 0.745 14 E HN 0.652 nan 8.360 nan 0.000 0.458 15 A N 0.134 122.826 122.820 -0.214 0.000 2.515 15 A HA 0.537 4.857 4.320 0.000 0.000 0.298 15 A C -0.804 176.935 177.584 0.258 0.000 1.059 15 A CA -0.649 51.411 52.037 0.038 0.000 0.698 15 A CB 1.845 20.853 19.000 0.014 0.000 1.289 15 A HN -0.018 nan 8.150 nan 0.000 0.404 16 V N -0.816 119.232 119.914 0.224 0.000 2.709 16 V HA 0.977 5.097 4.120 0.000 0.000 0.308 16 V C -0.014 176.193 176.094 0.190 0.000 1.062 16 V CA -0.021 62.355 62.300 0.127 0.000 0.901 16 V CB 1.429 33.217 31.823 -0.058 0.000 1.003 16 V HN 1.708 nan 8.190 nan 0.000 0.425 17 G N 2.128 111.021 108.800 0.155 0.000 2.590 17 G HA2 0.904 4.864 3.960 0.000 0.000 0.310 17 G HA3 0.904 4.864 3.960 0.000 0.000 0.310 17 G C -0.693 174.236 174.900 0.049 0.000 1.347 17 G CA -0.358 44.841 45.100 0.166 0.000 0.963 17 G HN 1.750 nan 8.290 nan 0.000 0.494 18 A N 2.320 125.187 122.820 0.078 0.000 2.437 18 A HA 0.663 4.983 4.320 0.000 0.000 0.293 18 A C 0.205 177.826 177.584 0.061 0.000 1.038 18 A CA -0.625 51.434 52.037 0.036 0.000 0.708 18 A CB 0.939 19.944 19.000 0.009 0.000 1.251 18 A HN 1.565 nan 8.150 nan 0.000 0.409 19 N N 1.026 119.749 118.700 0.039 0.000 2.725 19 N HA -0.133 4.607 4.740 0.000 0.000 0.251 19 N C 1.127 176.664 175.510 0.047 0.000 1.031 19 N CA 2.554 55.632 53.050 0.046 0.000 0.720 19 N CB -0.888 37.632 38.487 0.054 0.000 0.930 19 N HN 2.493 nan 8.380 nan 0.000 0.543 20 G N -2.181 106.644 108.800 0.041 0.000 2.212 20 G HA2 -0.321 3.639 3.960 0.000 0.000 0.266 20 G HA3 -0.321 3.639 3.960 0.000 0.000 0.266 20 G C 0.017 174.927 174.900 0.017 0.000 0.978 20 G CA 0.527 45.644 45.100 0.028 0.000 0.632 20 G HN 0.592 nan 8.290 nan 0.000 0.537 21 L N 0.736 121.979 121.223 0.033 0.000 2.343 21 L HA 0.836 5.176 4.340 0.000 0.000 0.275 21 L C 0.096 176.969 176.870 0.004 0.000 1.056 21 L CA -0.818 54.017 54.840 -0.008 0.000 0.804 21 L CB 1.377 43.466 42.059 0.050 0.000 1.203 21 L HN 0.174 nan 8.230 nan 0.000 0.440 22 I N 3.920 124.408 120.570 -0.138 0.000 2.512 22 I HA 0.323 4.493 4.170 0.000 0.000 0.287 22 I C -1.337 174.642 176.117 -0.230 0.000 1.069 22 I CA -0.252 61.013 61.300 -0.059 0.000 1.056 22 I CB 1.558 39.524 38.000 -0.056 0.000 1.229 22 I HN 0.348 nan 8.210 nan 0.000 0.429 23 F N 6.290 126.254 119.950 0.024 0.000 2.467 23 F HA 0.556 5.083 4.527 0.000 0.000 0.336 23 F C -0.130 175.680 175.800 0.016 0.000 1.123 23 F CA -0.638 57.377 58.000 0.024 0.000 0.964 23 F CB 1.413 40.424 39.000 0.019 0.000 1.136 23 F HN 0.078 nan 8.300 nan 0.000 0.447 24 L N 2.061 123.371 121.223 0.145 0.000 2.343 24 L HA 0.474 4.815 4.340 0.000 0.000 0.275 24 L C 0.473 177.374 176.870 0.053 0.000 1.056 24 L CA -0.813 54.066 54.840 0.064 0.000 0.804 24 L CB 1.461 43.549 42.059 0.048 0.000 1.203 24 L HN 0.546 nan 8.230 nan 0.000 0.440 25 S N 0.500 116.182 115.700 -0.029 0.000 2.580 25 S HA 0.199 4.669 4.470 0.000 0.000 0.266 25 S C 0.606 175.162 174.600 -0.074 0.000 1.354 25 S CA -0.129 58.027 58.200 -0.073 0.000 1.008 25 S CB 0.977 64.061 63.200 -0.194 0.000 0.898 25 S HN 0.788 nan 8.310 nan 0.000 0.555 29 P HA 0.418 nan 4.420 nan 0.000 0.271 29 P C 0.014 177.234 177.300 -0.133 0.000 1.226 29 P CA 0.299 63.228 63.100 -0.285 0.000 0.765 29 P CB 0.666 32.288 31.700 -0.129 0.000 0.835 30 E N 1.253 121.432 120.200 -0.036 0.000 2.307 30 E HA 0.080 4.430 4.350 0.000 0.000 0.195 30 E C 0.162 176.805 176.600 0.072 0.000 0.975 30 E CA 0.419 56.851 56.400 0.054 0.000 0.878 30 E CB 0.252 29.977 29.700 0.042 0.000 0.845 30 E HN 0.474 nan 8.360 nan 0.000 0.488 31 N N -0.144 118.582 118.700 0.043 0.000 2.284 31 N HA 0.480 5.220 4.740 0.000 0.000 0.289 31 N C -0.399 175.136 175.510 0.042 0.000 1.179 31 N CA 0.106 53.183 53.050 0.044 0.000 0.774 31 N CB 2.215 40.717 38.487 0.026 0.000 1.548 31 N HN 0.140 nan 8.380 nan 0.000 0.473 32 G N 0.431 109.259 108.800 0.046 0.000 2.617 32 G HA2 -0.118 3.843 3.960 0.000 0.000 0.686 32 G HA3 -0.118 3.843 3.960 0.000 0.000 0.686 32 G C -0.034 174.899 174.900 0.055 0.000 1.214 32 G CA -0.263 44.861 45.100 0.041 0.000 0.796 32 G HN 0.546 nan 8.290 nan 0.000 0.654 33 E N -0.767 119.460 120.200 0.045 0.000 2.288 33 E HA 0.230 4.580 4.350 0.000 0.000 0.200 33 E C 1.996 178.623 176.600 0.046 0.000 0.880 33 E CA 1.543 57.972 56.400 0.048 0.000 0.971 33 E CB 0.090 29.812 29.700 0.038 0.000 0.954 33 E HN 1.127 nan 8.360 nan 0.000 0.489 34 T N -1.452 113.124 114.554 0.036 0.000 2.813 34 T HA 0.448 4.798 4.350 0.000 0.000 0.297 34 T C 1.338 176.058 174.700 0.033 0.000 1.036 34 T CA 0.002 62.122 62.100 0.033 0.000 1.044 34 T CB 1.493 70.376 68.868 0.025 0.000 0.993 34 T HN 0.118 nan 8.240 nan 0.000 0.535 35 A N 1.287 124.126 122.820 0.033 0.000 1.933 35 A HA 0.150 4.470 4.320 0.000 0.000 0.218 35 A C 2.624 180.218 177.584 0.017 0.000 1.175 35 A CA 1.753 53.807 52.037 0.029 0.000 0.628 35 A CB -1.497 17.522 19.000 0.032 0.000 0.814 35 A HN 1.218 nan 8.150 nan 0.000 0.444 36 A N -0.303 122.527 122.820 0.016 0.000 1.898 36 A HA -0.152 4.168 4.320 0.000 0.000 0.216 36 A C 1.934 179.522 177.584 0.007 0.000 1.181 36 A CA 1.656 53.700 52.037 0.012 0.000 0.620 36 A CB -0.448 18.561 19.000 0.015 0.000 0.819 36 A HN 0.630 nan 8.150 nan 0.000 0.442 37 E N -0.522 119.685 120.200 0.011 0.000 2.072 37 E HA -0.178 4.172 4.350 0.000 0.000 0.190 37 E C 2.323 178.923 176.600 -0.001 0.000 0.982 37 E CA 1.226 57.630 56.400 0.008 0.000 0.803 37 E CB -0.152 29.558 29.700 0.017 0.000 0.755 37 E HN 0.701 nan 8.360 nan 0.000 0.453 38 Q N -0.058 119.745 119.800 0.004 0.000 2.119 38 Q HA -0.099 4.241 4.340 0.000 0.000 0.201 38 Q C 2.197 178.173 176.000 -0.040 0.000 0.972 38 Q CA 1.468 57.266 55.803 -0.008 0.000 0.847 38 Q CB 0.017 28.765 28.738 0.016 0.000 0.903 38 Q HN 0.230 nan 8.270 nan 0.000 0.433 39 T N 1.140 115.674 114.554 -0.034 0.000 2.674 39 T HA -0.175 4.175 4.350 0.000 0.000 0.265 39 T C 1.965 176.607 174.700 -0.096 0.000 1.039 39 T CA 1.335 63.401 62.100 -0.056 0.000 1.150 39 T CB -0.362 68.492 68.868 -0.024 0.000 0.864 39 T HN 0.397 nan 8.240 nan 0.000 0.427 40 A N 1.474 124.253 122.820 -0.067 0.000 1.948 40 A HA -0.215 4.105 4.320 0.000 0.000 0.220 40 A C 2.069 179.598 177.584 -0.092 0.000 1.177 40 A CA 2.326 54.316 52.037 -0.078 0.000 0.636 40 A CB -0.945 18.038 19.000 -0.029 0.000 0.815 40 A HN 0.585 nan 8.150 nan 0.000 0.449 41 D N -0.827 119.531 120.400 -0.069 0.000 2.097 41 D HA -0.117 4.523 4.640 0.000 0.000 0.195 41 D C 1.782 178.029 176.300 -0.089 0.000 0.989 41 D CA 1.555 55.518 54.000 -0.062 0.000 0.827 41 D CB -0.067 40.708 40.800 -0.043 0.000 0.966 41 D HN 0.135 nan 8.370 nan 0.000 0.456 42 V N 0.485 120.329 119.914 -0.117 0.000 2.295 42 V HA -0.220 3.900 4.120 0.000 0.000 0.246 42 V C 2.592 178.581 176.094 -0.174 0.000 1.049 42 V CA 1.330 63.550 62.300 -0.133 0.000 1.024 42 V CB -0.523 31.216 31.823 -0.139 0.000 0.648 42 V HN 0.340 nan 8.190 nan 0.000 0.447 43 L N -0.022 121.022 121.223 -0.299 0.000 2.083 43 L HA -0.159 4.181 4.340 0.000 0.000 0.209 43 L C 2.711 179.428 176.870 -0.255 0.000 1.083 43 L CA 1.430 55.934 54.840 -0.561 0.000 0.752 43 L CB -0.789 40.616 42.059 -1.089 0.000 0.899 43 L HN 0.369 nan 8.230 nan 0.000 0.433 44 A N -0.238 122.504 122.820 -0.130 0.000 1.902 44 A HA -0.251 4.069 4.320 0.000 0.000 0.217 44 A C 2.230 179.799 177.584 -0.024 0.000 1.181 44 A CA 1.572 53.591 52.037 -0.031 0.000 0.623 44 A CB -0.448 18.532 19.000 -0.033 0.000 0.818 44 A HN 0.490 nan 8.150 nan 0.000 0.443 45 Q N -0.542 119.244 119.800 -0.024 0.000 2.124 45 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 45 Q C 2.041 178.113 176.000 0.120 0.000 0.977 45 Q CA 1.488 57.309 55.803 0.029 0.000 0.850 45 Q CB -0.373 28.429 28.738 0.107 0.000 0.901 45 Q HN 0.741 nan 8.270 nan 0.000 0.429 46 I N 1.212 121.841 120.570 0.100 0.000 2.163 46 I HA -0.296 3.874 4.170 0.000 0.000 0.243 46 I C 1.766 177.993 176.117 0.183 0.000 1.085 46 I CA 1.166 62.559 61.300 0.155 0.000 1.347 46 I CB -0.306 37.733 38.000 0.065 0.000 1.044 46 I HN 0.158 nan 8.210 nan 0.000 0.408 47 D N 0.415 120.922 120.400 0.179 0.000 2.123 47 D HA -0.211 4.429 4.640 0.000 0.000 0.196 47 D C 2.224 178.538 176.300 0.023 0.000 0.992 47 D CA 0.989 55.077 54.000 0.146 0.000 0.833 47 D CB -0.371 40.531 40.800 0.169 0.000 0.954 47 D HN 0.197 nan 8.370 nan 0.000 0.455 48 R N 0.051 120.512 120.500 -0.065 0.000 2.073 48 R HA -0.141 4.199 4.340 0.000 0.000 0.234 48 R C 2.247 178.396 176.300 -0.251 0.000 1.134 48 R CA 1.191 57.148 56.100 -0.239 0.000 0.952 48 R CB -0.742 29.301 30.300 -0.428 0.000 0.850 48 R HN 0.309 nan 8.270 nan 0.000 0.433 49 W N 0.852 122.143 121.300 -0.014 0.000 2.436 49 W HA -0.002 4.658 4.660 0.000 0.000 0.284 49 W C 2.239 178.686 176.519 -0.121 0.000 1.225 49 W CA 0.119 57.434 57.345 -0.050 0.000 1.271 49 W CB -0.195 29.259 29.460 -0.010 0.000 1.114 49 W HN 0.041 nan 8.180 nan 0.000 0.559 50 L N 0.044 121.346 121.223 0.132 0.000 2.046 50 L HA -0.215 4.125 4.340 0.000 0.000 0.208 50 L C 2.694 179.531 176.870 -0.055 0.000 1.077 50 L CA 1.368 56.223 54.840 0.024 0.000 0.747 50 L CB -1.318 40.774 42.059 0.054 0.000 0.896 50 L HN -0.014 nan 8.230 nan 0.000 0.432 51 A N -0.121 122.669 122.820 -0.050 0.000 1.877 51 A HA -0.228 4.092 4.320 0.000 0.000 0.216 51 A C 2.176 179.702 177.584 -0.097 0.000 1.186 51 A CA 1.679 53.670 52.037 -0.076 0.000 0.620 51 A CB -0.510 18.448 19.000 -0.071 0.000 0.822 51 A HN 0.451 nan 8.150 nan 0.000 0.443 52 E N -0.932 119.207 120.200 -0.102 0.000 2.209 52 E HA -0.203 4.147 4.350 0.000 0.000 0.196 52 E C 1.683 178.089 176.600 -0.323 0.000 0.993 52 E CA 1.290 57.626 56.400 -0.108 0.000 0.819 52 E CB -0.330 29.379 29.700 0.015 0.000 0.745 52 E HN 0.682 nan 8.360 nan 0.000 0.477 53 C N -0.149 118.884 119.300 -0.447 0.000 2.618 53 C HA 0.223 4.683 4.460 0.000 0.000 0.264 53 C C 1.506 176.368 174.990 -0.213 0.000 1.334 53 C CA 0.380 59.055 59.018 -0.571 0.000 1.731 53 C CB -0.684 26.764 27.740 -0.487 0.000 1.852 53 C HN 0.651 nan 8.230 nan 0.000 0.566 54 G N 1.115 109.827 108.800 -0.146 0.000 2.165 54 G HA2 -0.152 3.808 3.960 0.000 0.000 0.226 54 G HA3 -0.152 3.808 3.960 0.000 0.000 0.226 54 G C 0.007 174.823 174.900 -0.140 0.000 1.035 54 G CA 0.498 45.536 45.100 -0.104 0.000 0.744 54 G HN 0.597 nan 8.290 nan 0.000 0.501 55 S N -0.873 114.743 115.700 -0.139 0.000 2.806 55 S HA 0.831 5.301 4.470 0.000 0.000 0.306 55 S C -0.868 173.668 174.600 -0.106 0.000 1.167 55 S CA 0.646 58.754 58.200 -0.154 0.000 0.847 55 S CB 1.851 64.997 63.200 -0.090 0.000 1.216 55 S HN 1.082 nan 8.310 nan 0.000 0.532 56 D N -0.890 119.477 120.400 -0.055 0.000 2.768 56 D HA 0.273 4.913 4.640 0.000 0.000 0.327 56 D C 0.120 176.426 176.300 0.011 0.000 1.302 56 D CA -0.667 53.325 54.000 -0.012 0.000 0.897 56 D CB 0.230 41.012 40.800 -0.029 0.000 1.420 56 D HN 0.500 nan 8.370 nan 0.000 0.494 57 K N -0.703 119.635 120.400 -0.104 0.000 2.283 57 K HA 0.066 4.386 4.320 0.000 0.000 0.202 57 K C 1.411 177.841 176.600 -0.284 0.000 1.048 57 K CA 1.118 57.224 56.287 -0.301 0.000 0.948 57 K CB -0.277 31.677 32.500 -0.910 0.000 0.742 57 K HN 0.326 nan 8.250 nan 0.000 0.458 58 A N 1.246 123.962 122.820 -0.174 0.000 2.235 58 A HA -0.001 4.319 4.320 0.000 0.000 0.208 58 A C 0.188 177.581 177.584 -0.320 0.000 1.172 58 A CA 0.405 52.310 52.037 -0.220 0.000 0.786 58 A CB -0.446 18.439 19.000 -0.193 0.000 0.804 58 A HN 0.465 nan 8.150 nan 0.000 0.479 59 H N -1.870 117.135 119.070 -0.109 0.000 2.750 59 H HA 0.334 4.890 4.556 0.000 0.000 0.252 59 H C -0.515 174.781 175.328 -0.053 0.000 1.176 59 H CA -0.428 55.577 56.048 -0.072 0.000 0.987 59 H CB 0.437 30.161 29.762 -0.063 0.000 1.810 59 H HN 0.130 nan 8.280 nan 0.000 0.630 60 V N 1.778 121.709 119.914 0.029 0.000 2.583 60 V HA 0.047 4.167 4.120 0.000 0.000 0.287 60 V C 1.164 177.273 176.094 0.026 0.000 1.051 60 V CA 0.035 62.362 62.300 0.045 0.000 1.010 60 V CB 1.579 33.464 31.823 0.104 0.000 0.988 60 V HN 0.469 nan 8.190 nan 0.000 0.478 61 L N 1.793 123.025 121.223 0.015 0.000 2.269 61 L HA 0.349 4.689 4.340 0.000 0.000 0.200 61 L C 0.454 177.342 176.870 0.031 0.000 1.069 61 L CA 0.717 55.558 54.840 0.002 0.000 0.804 61 L CB 0.245 42.282 42.059 -0.037 0.000 0.987 61 L HN 0.704 nan 8.230 nan 0.000 0.468 62 D N -1.055 119.369 120.400 0.040 0.000 2.596 62 D HA 0.636 5.276 4.640 0.000 0.000 0.234 62 D C -1.541 174.815 176.300 0.092 0.000 1.181 62 D CA -0.284 53.749 54.000 0.055 0.000 0.856 62 D CB 2.442 43.252 40.800 0.017 0.000 1.498 62 D HN 0.079 nan 8.370 nan 0.000 0.446 63 A N 1.653 124.523 122.820 0.083 0.000 2.429 63 A HA 0.569 4.889 4.320 0.000 0.000 0.289 63 A C -1.560 175.979 177.584 -0.075 0.000 1.043 63 A CA -0.613 51.464 52.037 0.067 0.000 0.722 63 A CB 1.298 20.438 19.000 0.233 0.000 1.243 63 A HN 0.343 nan 8.150 nan 0.000 0.415 64 V N 3.852 123.701 119.914 -0.108 0.000 2.370 64 V HA 0.439 4.560 4.120 0.000 0.000 0.279 64 V C -0.264 175.604 176.094 -0.377 0.000 1.029 64 V CA -0.107 62.033 62.300 -0.266 0.000 0.870 64 V CB 1.140 32.805 31.823 -0.264 0.000 0.984 64 V HN 0.711 nan 8.190 nan 0.000 0.451 65 I N 5.634 125.932 120.570 -0.455 0.000 2.389 65 I HA 0.438 4.608 4.170 0.000 0.000 0.288 65 I C -1.103 174.770 176.117 -0.406 0.000 0.999 65 I CA -0.530 60.556 61.300 -0.358 0.000 1.129 65 I CB 1.371 39.182 38.000 -0.314 0.000 1.288 65 I HN 0.476 nan 8.210 nan 0.000 0.444 66 Y N 6.400 126.676 120.300 -0.040 0.000 2.331 66 Y HA 0.598 5.148 4.550 0.000 0.000 0.338 66 Y C -0.228 175.670 175.900 -0.002 0.000 0.992 66 Y CA -0.685 57.406 58.100 -0.015 0.000 1.121 66 Y CB 1.249 39.707 38.460 -0.005 0.000 1.184 66 Y HN 0.314 nan 8.280 nan 0.000 0.469 67 L N 3.664 124.977 121.223 0.151 0.000 2.329 67 L HA 0.506 4.846 4.340 0.000 0.000 0.279 67 L C 1.469 178.404 176.870 0.108 0.000 1.014 67 L CA -0.811 54.096 54.840 0.111 0.000 0.814 67 L CB 1.968 44.080 42.059 0.089 0.000 1.257 67 L HN 0.698 nan 8.230 nan 0.000 0.424 68 R N 0.837 121.398 120.500 0.101 0.000 2.091 68 R HA -0.123 4.217 4.340 0.000 0.000 0.238 68 R C 0.350 176.686 176.300 0.060 0.000 1.136 68 R CA 1.547 57.696 56.100 0.082 0.000 0.959 68 R CB 0.251 30.602 30.300 0.086 0.000 0.856 68 R HN 0.728 nan 8.270 nan 0.000 0.437 72 D N 0.219 120.670 120.400 0.085 0.000 2.325 72 D HA 0.156 4.796 4.640 0.000 0.000 0.225 72 D C 1.347 177.711 176.300 0.107 0.000 1.096 72 D CA -0.387 53.661 54.000 0.080 0.000 0.844 72 D CB 0.345 41.183 40.800 0.064 0.000 0.925 72 D HN 0.330 nan 8.370 nan 0.000 0.513 73 Y N 2.197 122.491 120.300 -0.010 0.000 2.097 73 Y HA -0.260 4.290 4.550 0.000 0.000 0.282 73 Y C 2.292 178.184 175.900 -0.014 0.000 1.152 73 Y CA 1.894 59.979 58.100 -0.024 0.000 1.136 73 Y CB -0.323 38.119 38.460 -0.029 0.000 0.975 73 Y HN 0.018 nan 8.280 nan 0.000 0.498 74 A N 0.008 122.842 122.820 0.023 0.000 1.902 74 A HA -0.142 4.178 4.320 0.000 0.000 0.217 74 A C 1.552 179.102 177.584 -0.056 0.000 1.181 74 A CA 1.052 53.056 52.037 -0.055 0.000 0.623 74 A CB -0.791 18.224 19.000 0.025 0.000 0.818 74 A HN 0.585 nan 8.150 nan 0.000 0.443 78 G N 1.580 110.387 108.800 0.011 0.000 2.476 78 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 78 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 78 G C 1.426 176.369 174.900 0.072 0.000 1.164 78 G CA 1.774 46.897 45.100 0.038 0.000 0.768 78 G HN 0.176 nan 8.290 nan 0.000 0.560 79 V N 0.051 120.012 119.914 0.079 0.000 2.379 79 V HA -0.088 4.032 4.120 0.000 0.000 0.245 79 V C 2.296 178.484 176.094 0.157 0.000 1.044 79 V CA 1.521 63.874 62.300 0.088 0.000 1.036 79 V CB -0.609 31.242 31.823 0.047 0.000 0.664 79 V HN 0.662 nan 8.190 nan 0.000 0.453 80 W N 1.651 122.951 121.300 0.001 0.000 2.338 80 W HA -0.207 4.453 4.660 0.000 0.000 0.304 80 W C 1.928 178.536 176.519 0.149 0.000 1.212 80 W CA 2.166 59.552 57.345 0.069 0.000 1.264 80 W CB -0.344 29.113 29.460 -0.006 0.000 1.142 80 W HN 0.355 nan 8.180 nan 0.000 0.512 81 D N 0.517 121.065 120.400 0.246 0.000 2.178 81 D HA -0.116 4.524 4.640 0.000 0.000 0.201 81 D C 2.306 178.619 176.300 0.022 0.000 0.980 81 D CA 1.896 55.968 54.000 0.121 0.000 0.842 81 D CB -0.722 40.154 40.800 0.127 0.000 0.948 81 D HN 0.190 nan 8.370 nan 0.000 0.472 82 A N -0.598 122.251 122.820 0.049 0.000 2.067 82 A HA -0.074 4.246 4.320 0.000 0.000 0.217 82 A C 1.977 179.573 177.584 0.019 0.000 1.156 82 A CA 0.670 52.723 52.037 0.027 0.000 0.683 82 A CB -0.730 18.298 19.000 0.047 0.000 0.808 82 A HN 0.390 nan 8.150 nan 0.000 0.455 83 W N 1.120 122.298 121.300 -0.203 0.000 2.574 83 W HA 0.156 4.816 4.660 0.000 0.000 0.282 83 W C 0.730 177.049 176.519 -0.333 0.000 1.197 83 W CA 1.058 58.252 57.345 -0.253 0.000 1.376 83 W CB -0.245 29.049 29.460 -0.275 0.000 1.091 83 W HN 0.128 nan 8.180 nan 0.000 0.569 84 V N 1.858 121.472 119.914 -0.501 0.000 2.901 84 V HA 0.439 4.559 4.120 0.000 0.000 0.307 84 V C 0.374 176.162 176.094 -0.510 0.000 1.084 84 V CA -0.785 61.096 62.300 -0.698 0.000 1.184 84 V CB -0.376 31.141 31.823 -0.510 0.000 0.941 84 V HN 0.292 nan 8.190 nan 0.000 0.493 85 A N 3.876 126.396 122.820 -0.499 0.000 2.366 85 A HA 0.721 5.041 4.320 0.000 0.000 0.272 85 A C 0.784 178.231 177.584 -0.227 0.000 1.135 85 A CA -0.041 51.794 52.037 -0.337 0.000 0.804 85 A CB 0.031 18.838 19.000 -0.321 0.000 1.064 85 A HN 2.191 nan 8.150 nan 0.000 0.499 86 A N 1.831 124.548 122.820 -0.171 0.000 2.546 86 A HA 0.462 4.782 4.320 0.000 0.000 0.243 86 A C 1.633 179.153 177.584 -0.107 0.000 1.063 86 A CA 0.739 52.705 52.037 -0.119 0.000 0.757 86 A CB -0.769 18.174 19.000 -0.094 0.000 0.991 86 A HN 2.732 nan 8.150 nan 0.000 0.503 87 G N 2.162 110.912 108.800 -0.084 0.000 2.168 87 G HA2 -0.288 3.672 3.960 0.000 0.000 0.263 87 G HA3 -0.288 3.672 3.960 0.000 0.000 0.263 87 G C 0.508 175.355 174.900 -0.088 0.000 0.977 87 G CA 0.852 45.909 45.100 -0.072 0.000 0.659 87 G HN 0.942 nan 8.290 nan 0.000 0.533 88 R N 0.107 120.539 120.500 -0.113 0.000 2.711 88 R HA 0.273 4.613 4.340 0.000 0.000 0.350 88 R C 0.180 176.406 176.300 -0.124 0.000 1.146 88 R CA 0.246 56.265 56.100 -0.135 0.000 1.190 88 R CB 0.772 30.955 30.300 -0.195 0.000 1.312 88 R HN 0.235 nan 8.270 nan 0.000 0.635 89 T N 1.716 116.230 114.554 -0.067 0.000 2.889 89 T HA 0.389 4.739 4.350 0.000 0.000 0.291 89 T C -1.902 172.830 174.700 0.053 0.000 0.995 89 T CA -1.523 60.570 62.100 -0.011 0.000 1.092 89 T CB 0.918 69.814 68.868 0.045 0.000 0.954 89 T HN 0.088 nan 8.240 nan 0.000 0.506 90 P HA 0.468 nan 4.420 nan 0.000 0.278 90 P C -0.964 176.426 177.300 0.151 0.000 1.266 90 P CA -0.712 62.474 63.100 0.143 0.000 0.807 90 P CB 0.448 32.276 31.700 0.213 0.000 1.094 91 A N 1.440 124.316 122.820 0.093 0.000 2.498 91 A HA 0.267 4.587 4.320 0.000 0.000 0.239 91 A C 0.431 178.057 177.584 0.069 0.000 1.068 91 A CA 0.265 52.342 52.037 0.065 0.000 0.766 91 A CB -0.368 18.653 19.000 0.036 0.000 1.003 91 A HN 0.594 nan 8.150 nan 0.000 0.497 92 R N 0.685 121.197 120.500 0.021 0.000 2.651 92 R HA 0.630 4.970 4.340 0.000 0.000 0.278 92 R C -1.161 175.084 176.300 -0.091 0.000 1.010 92 R CA -0.182 55.883 56.100 -0.057 0.000 0.896 92 R CB 2.094 32.330 30.300 -0.107 0.000 1.211 92 R HN 1.055 nan 8.270 nan 0.000 0.456 93 A N 1.960 124.694 122.820 -0.144 0.000 2.475 93 A HA 0.662 4.982 4.320 0.000 0.000 0.301 93 A C -1.624 175.839 177.584 -0.201 0.000 1.059 93 A CA -0.604 51.348 52.037 -0.142 0.000 0.710 93 A CB 1.828 20.757 19.000 -0.118 0.000 1.288 93 A HN 0.747 nan 8.150 nan 0.000 0.408 94 C N 2.456 121.667 119.300 -0.149 0.000 2.446 94 C HA 0.788 5.248 4.460 0.000 0.000 0.329 94 C C -0.669 174.248 174.990 -0.122 0.000 1.166 94 C CA 0.095 59.030 59.018 -0.138 0.000 1.341 94 C CB -0.056 27.693 27.740 0.016 0.000 1.970 94 C HN 1.559 nan 8.230 nan 0.000 0.452 95 V N 2.750 122.589 119.914 -0.125 0.000 3.102 95 V HA 0.688 4.808 4.120 0.000 0.000 0.312 95 V C -0.625 175.489 176.094 0.035 0.000 1.135 95 V CA -0.654 61.618 62.300 -0.047 0.000 1.022 95 V CB 1.763 33.581 31.823 -0.008 0.000 1.056 95 V HN 0.921 nan 8.190 nan 0.000 0.436 96 E N 1.229 121.455 120.200 0.043 0.000 2.227 96 E HA 0.726 5.076 4.350 0.000 0.000 0.282 96 E C -0.506 176.158 176.600 0.106 0.000 1.015 96 E CA -0.298 56.143 56.400 0.069 0.000 0.823 96 E CB 1.484 31.200 29.700 0.026 0.000 1.081 96 E HN 1.374 nan 8.360 nan 0.000 0.396 97 A N 4.177 127.069 122.820 0.121 0.000 2.540 97 A HA 0.399 4.719 4.320 0.000 0.000 0.297 97 A C -0.894 176.717 177.584 0.045 0.000 1.056 97 A CA -0.849 51.231 52.037 0.072 0.000 0.700 97 A CB 1.234 20.265 19.000 0.051 0.000 1.280 97 A HN 0.769 nan 8.150 nan 0.000 0.398 98 R N 1.657 122.167 120.500 0.017 0.000 2.489 98 R HA 0.512 4.852 4.340 0.000 0.000 0.287 98 R C -0.922 175.385 176.300 0.011 0.000 1.053 98 R CA 0.259 56.369 56.100 0.017 0.000 1.036 98 R CB -0.063 30.237 30.300 0.000 0.000 0.966 98 R HN 0.601 nan 8.270 nan 0.000 0.432 99 L N 3.635 124.894 121.223 0.061 0.000 2.365 99 L HA 0.495 4.835 4.340 0.000 0.000 0.267 99 L C 1.396 178.324 176.870 0.097 0.000 1.033 99 L CA -0.639 54.279 54.840 0.130 0.000 0.802 99 L CB 1.376 43.614 42.059 0.299 0.000 1.267 99 L HN 0.870 nan 8.230 nan 0.000 0.457 100 A N 0.642 123.567 122.820 0.175 0.000 2.032 100 A HA -0.070 4.250 4.320 0.000 0.000 0.221 100 A C 0.993 178.384 177.584 -0.322 0.000 1.165 100 A CA 1.335 53.369 52.037 -0.006 0.000 0.645 100 A CB -0.329 18.764 19.000 0.153 0.000 0.807 100 A HN 0.706 nan 8.150 nan 0.000 0.453 101 R N -1.281 118.825 120.500 -0.656 0.000 2.670 101 R HA 0.339 4.679 4.340 0.000 0.000 0.289 101 R C -2.065 173.972 176.300 -0.438 0.000 0.965 101 R CA -2.038 53.583 56.100 -0.799 0.000 0.899 101 R CB 1.438 30.811 30.300 -1.545 0.000 1.173 101 R HN 0.001 nan 8.270 nan 0.000 0.456 102 P HA -0.182 nan 4.420 nan 0.000 0.218 102 P C -0.028 177.222 177.300 -0.084 0.000 1.148 102 P CA 1.444 64.463 63.100 -0.135 0.000 0.822 102 P CB 0.394 32.028 31.700 -0.110 0.000 0.784 103 E N -1.996 118.124 120.200 -0.133 0.000 2.435 103 E HA -0.059 4.292 4.350 0.000 0.000 0.195 103 E C 0.315 177.010 176.600 0.159 0.000 1.029 103 E CA 0.168 56.563 56.400 -0.008 0.000 0.865 103 E CB -0.572 29.122 29.700 -0.011 0.000 0.833 103 E HN 0.282 nan 8.360 nan 0.000 0.510 104 W N 2.027 123.330 121.300 0.005 0.000 2.419 104 W HA 0.180 4.840 4.660 0.000 0.000 0.312 104 W C 1.015 177.541 176.519 0.011 0.000 1.323 104 W CA -0.770 56.579 57.345 0.007 0.000 1.293 104 W CB 0.225 29.686 29.460 0.002 0.000 1.324 104 W HN 0.070 nan 8.180 nan 0.000 0.512 105 R N 1.795 122.426 120.500 0.218 0.000 2.237 105 R HA 0.178 4.518 4.340 0.000 0.000 0.195 105 R C -0.102 176.259 176.300 0.103 0.000 0.956 105 R CA 0.129 56.307 56.100 0.130 0.000 1.029 105 R CB 0.550 30.904 30.300 0.091 0.000 0.972 105 R HN 0.217 nan 8.270 nan 0.000 0.493 106 V N 1.013 120.975 119.914 0.080 0.000 2.851 106 V HA 0.334 4.454 4.120 0.000 0.000 0.307 106 V C -1.848 174.238 176.094 -0.012 0.000 1.129 106 V CA -0.768 61.554 62.300 0.037 0.000 0.932 106 V CB 2.602 34.427 31.823 0.003 0.000 1.024 106 V HN 0.179 nan 8.190 nan 0.000 0.426 107 E N 5.528 125.750 120.200 0.036 0.000 2.275 107 E HA 0.645 4.995 4.350 0.000 0.000 0.270 107 E C -1.742 174.898 176.600 0.067 0.000 0.882 107 E CA -0.690 55.717 56.400 0.011 0.000 0.758 107 E CB 2.067 31.785 29.700 0.031 0.000 1.195 107 E HN 0.723 nan 8.360 nan 0.000 0.419 108 I N 3.369 123.942 120.570 0.004 0.000 2.465 108 I HA 0.378 4.548 4.170 0.000 0.000 0.291 108 I C -0.651 175.485 176.117 0.031 0.000 1.014 108 I CA -1.045 60.254 61.300 -0.002 0.000 1.093 108 I CB 1.891 39.875 38.000 -0.026 0.000 1.267 108 I HN 0.297 nan 8.210 nan 0.000 0.431 109 K N 7.035 127.461 120.400 0.044 0.000 2.358 109 K HA 0.578 4.898 4.320 0.000 0.000 0.260 109 K C -1.458 175.185 176.600 0.071 0.000 0.956 109 K CA -0.316 56.017 56.287 0.076 0.000 0.834 109 K CB 0.880 33.463 32.500 0.138 0.000 1.102 109 K HN 0.401 nan 8.250 nan 0.000 0.431 110 I N 3.778 124.397 120.570 0.081 0.000 2.433 110 I HA 0.346 4.516 4.170 0.000 0.000 0.292 110 I C -0.426 175.703 176.117 0.021 0.000 1.001 110 I CA -0.571 60.776 61.300 0.078 0.000 1.119 110 I CB 1.808 39.872 38.000 0.107 0.000 1.289 110 I HN 0.625 nan 8.210 nan 0.000 0.438 111 T N 5.332 119.859 114.554 -0.044 0.000 2.797 111 T HA 0.829 5.179 4.350 0.000 0.000 0.279 111 T C -0.025 174.585 174.700 -0.151 0.000 0.991 111 T CA -0.489 61.468 62.100 -0.238 0.000 0.979 111 T CB 2.103 70.775 68.868 -0.327 0.000 0.943 111 T HN 0.778 nan 8.240 nan 0.000 0.444 112 A N 2.213 124.920 122.820 -0.188 0.000 2.552 112 A HA 0.926 5.246 4.320 0.000 0.000 0.288 112 A C -1.231 176.295 177.584 -0.097 0.000 1.193 112 A CA -0.732 51.256 52.037 -0.083 0.000 0.713 112 A CB 1.496 20.486 19.000 -0.016 0.000 1.305 112 A HN 0.658 nan 8.150 nan 0.000 0.424 113 V N 0.466 120.366 119.914 -0.024 0.000 2.628 113 V HA 0.490 4.610 4.120 0.000 0.000 0.306 113 V C -0.066 176.022 176.094 -0.010 0.000 1.045 113 V CA -0.765 61.529 62.300 -0.010 0.000 0.905 113 V CB 1.731 33.570 31.823 0.025 0.000 0.997 113 V HN 0.913 nan 8.190 nan 0.000 0.436 114 K N 4.999 125.384 120.400 -0.025 0.000 2.249 114 K HA 0.411 4.731 4.320 0.000 0.000 0.280 114 K C 0.007 176.563 176.600 -0.073 0.000 1.033 114 K CA -0.447 55.807 56.287 -0.055 0.000 0.946 114 K CB 0.573 33.059 32.500 -0.024 0.000 1.005 114 K HN 0.643 nan 8.250 nan 0.000 0.469 115 R N 2.718 123.117 120.500 -0.168 0.000 2.543 115 R HA 0.056 4.396 4.340 0.000 0.000 0.277 115 R C -0.412 175.843 176.300 -0.075 0.000 1.074 115 R CA -0.297 55.699 56.100 -0.174 0.000 1.076 115 R CB 0.422 30.540 30.300 -0.304 0.000 0.993 115 R HN 0.630 nan 8.270 nan 0.000 0.459 116 D N 0.077 120.456 120.400 -0.035 0.000 2.478 116 D HA 0.548 5.188 4.640 0.000 0.000 0.263 116 D C 0.086 176.377 176.300 -0.015 0.000 1.153 116 D CA 0.427 54.419 54.000 -0.014 0.000 1.038 116 D CB 0.917 41.719 40.800 0.003 0.000 1.120 116 D HN 0.642 nan 8.370 nan 0.000 0.564 117 A N 0.000 122.817 122.820 -0.005 0.000 2.254 117 A HA 0.000 4.320 4.320 0.000 0.000 0.244 117 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 117 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486