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 2vlg_1_C DATA FIRST_RESID 15 DATA SEQUENCE TDIHAVLASN GRIIYISANS KLHLGYLQGE MIGSFLKTFL HEEDQFLVES DATA SEQUENCE YFYNEHHLMP CTFRFIKKDH TIVWVEAAVE IVTTRAERTE REIILKMKVL DATA SEQUENCE EE 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 15 T HA 0.000 nan 4.350 nan 0.000 0.228 15 T C 0.000 174.700 174.700 0.000 0.000 1.109 15 T CA 0.000 62.138 62.100 0.064 0.000 1.349 15 T CB 0.000 68.937 68.868 0.115 0.000 0.612 16 D N 1.071 121.439 120.400 -0.054 0.000 2.362 16 D HA 0.313 4.961 4.640 0.013 0.000 0.238 16 D C 0.303 176.488 176.300 -0.192 0.000 1.212 16 D CA -0.057 53.817 54.000 -0.209 0.000 0.902 16 D CB 0.534 41.114 40.800 -0.367 0.000 1.180 16 D HN 0.384 nan 8.370 nan 0.000 0.445 17 I N 1.747 122.181 120.570 -0.227 0.000 2.371 17 I HA 0.085 4.263 4.170 0.013 0.000 0.290 17 I C 0.588 176.581 176.117 -0.207 0.000 1.028 17 I CA -0.281 60.944 61.300 -0.125 0.000 1.345 17 I CB 0.613 38.537 38.000 -0.127 0.000 1.407 17 I HN 0.081 nan 8.210 nan 0.000 0.501 18 H N 4.980 124.069 119.070 0.032 0.000 2.472 18 H HA 0.795 5.360 4.556 0.014 0.000 0.338 18 H C -0.514 174.871 175.328 0.096 0.000 1.133 18 H CA -0.674 55.431 56.048 0.096 0.000 1.216 18 H CB 2.066 31.936 29.762 0.181 0.000 1.497 18 H HN 0.714 nan 8.280 nan 0.000 0.500 19 A N 2.316 125.267 122.820 0.219 0.000 2.587 19 A HA 0.587 4.915 4.320 0.013 0.000 0.293 19 A C -1.255 176.458 177.584 0.215 0.000 1.087 19 A CA -0.585 51.548 52.037 0.160 0.000 0.692 19 A CB 1.591 20.613 19.000 0.037 0.000 1.291 19 A HN 0.378 nan 8.150 nan 0.000 0.407 20 V N 1.568 121.606 119.914 0.207 0.000 2.588 20 V HA 0.529 4.657 4.120 0.013 0.000 0.304 20 V C -0.594 175.550 176.094 0.084 0.000 1.042 20 V CA -0.338 62.051 62.300 0.149 0.000 0.877 20 V CB 1.428 33.344 31.823 0.156 0.000 0.996 20 V HN 0.744 nan 8.190 nan 0.000 0.425 21 L N 3.493 124.749 121.223 0.055 0.000 2.334 21 L HA 0.822 5.170 4.340 0.013 0.000 0.276 21 L C 0.627 177.496 176.870 -0.002 0.000 1.014 21 L CA -0.660 54.187 54.840 0.010 0.000 0.815 21 L CB 1.854 43.906 42.059 -0.011 0.000 1.268 21 L HN 0.757 nan 8.230 nan 0.000 0.428 22 A N 1.257 124.067 122.820 -0.017 0.000 2.366 22 A HA 0.239 4.567 4.320 0.013 0.000 0.250 22 A C 1.301 178.869 177.584 -0.027 0.000 1.099 22 A CA 0.328 52.358 52.037 -0.011 0.000 0.794 22 A CB 0.358 19.352 19.000 -0.010 0.000 1.056 22 A HN 0.925 nan 8.150 nan 0.000 0.499 23 S N 0.434 116.121 115.700 -0.021 0.000 2.419 23 S HA -0.204 4.275 4.470 0.013 0.000 0.233 23 S C 1.119 175.686 174.600 -0.055 0.000 1.016 23 S CA 1.455 59.622 58.200 -0.054 0.000 0.974 23 S CB -0.608 62.581 63.200 -0.018 0.000 0.786 23 S HN 0.936 nan 8.310 nan 0.000 0.492 24 N N 1.275 119.988 118.700 0.021 0.000 2.398 24 N HA 0.233 4.981 4.740 0.013 0.000 0.188 24 N C 1.210 176.823 175.510 0.172 0.000 1.122 24 N CA 0.747 53.849 53.050 0.085 0.000 0.866 24 N CB -0.418 38.165 38.487 0.160 0.000 0.970 24 N HN 0.670 nan 8.380 nan 0.000 0.462 25 G N -0.152 108.707 108.800 0.097 0.000 2.176 25 G HA2 -0.290 3.678 3.960 0.013 0.000 0.232 25 G HA3 -0.290 3.678 3.960 0.013 0.000 0.232 25 G C -0.072 174.908 174.900 0.133 0.000 0.986 25 G CA -0.081 45.085 45.100 0.111 0.000 0.643 25 G HN 0.579 nan 8.290 nan 0.000 0.522 26 R N 0.530 121.016 120.500 -0.023 0.000 2.537 26 R HA 0.431 4.779 4.340 0.013 0.000 0.280 26 R C 0.548 176.735 176.300 -0.187 0.000 1.058 26 R CA -0.391 55.450 56.100 -0.431 0.000 1.057 26 R CB 0.063 30.004 30.300 -0.598 0.000 0.973 26 R HN 0.290 nan 8.270 nan 0.000 0.438 27 I N 6.487 126.958 120.570 -0.165 0.000 2.436 27 I HA -0.084 4.094 4.170 0.013 0.000 0.289 27 I C 1.254 177.332 176.117 -0.065 0.000 1.083 27 I CA -0.209 61.046 61.300 -0.075 0.000 1.372 27 I CB 0.804 38.765 38.000 -0.064 0.000 1.408 27 I HN 0.653 nan 8.210 nan 0.000 0.516 28 I N 6.552 127.117 120.570 -0.009 0.000 2.480 28 I HA -0.053 4.125 4.170 0.013 0.000 0.251 28 I C 0.294 176.479 176.117 0.112 0.000 1.124 28 I CA 1.120 62.440 61.300 0.032 0.000 1.444 28 I CB -0.508 37.522 38.000 0.050 0.000 1.098 28 I HN 0.500 nan 8.210 nan 0.000 0.428 29 Y N 0.130 120.419 120.300 -0.018 0.000 2.519 29 Y HA 0.655 5.213 4.550 0.014 0.000 0.336 29 Y C -1.396 174.503 175.900 -0.002 0.000 1.089 29 Y CA -1.459 56.637 58.100 -0.007 0.000 1.025 29 Y CB 1.999 40.462 38.460 0.005 0.000 1.318 29 Y HN -0.065 nan 8.280 nan 0.000 0.452 30 I N 4.303 124.288 120.570 -0.975 0.000 2.827 30 I HA 0.529 4.707 4.170 0.013 0.000 0.298 30 I C -0.879 174.596 176.117 -1.070 0.000 1.235 30 I CA -0.598 60.211 61.300 -0.817 0.000 1.021 30 I CB 2.112 39.896 38.000 -0.361 0.000 1.259 30 I HN 0.810 nan 8.210 nan 0.000 0.427 31 S N 4.789 120.138 115.700 -0.586 0.000 2.614 31 S HA 0.462 4.940 4.470 0.013 0.000 0.265 31 S C 0.992 175.517 174.600 -0.126 0.000 1.303 31 S CA -0.009 58.056 58.200 -0.225 0.000 1.000 31 S CB 1.628 64.910 63.200 0.136 0.000 0.935 31 S HN 0.794 nan 8.310 nan 0.000 0.551 32 A N 1.331 124.132 122.820 -0.032 0.000 2.119 32 A HA -0.047 4.281 4.320 0.013 0.000 0.217 32 A C 1.786 179.353 177.584 -0.029 0.000 1.153 32 A CA 1.003 53.023 52.037 -0.029 0.000 0.692 32 A CB -1.041 17.962 19.000 0.004 0.000 0.799 32 A HN 0.924 nan 8.150 nan 0.000 0.458 33 N N 0.864 119.562 118.700 -0.004 0.000 2.571 33 N HA -0.106 4.642 4.740 0.013 0.000 0.189 33 N C 1.215 176.719 175.510 -0.010 0.000 1.154 33 N CA 1.267 54.313 53.050 -0.007 0.000 0.907 33 N CB -0.964 37.574 38.487 0.084 0.000 0.977 33 N HN 0.458 nan 8.380 nan 0.000 0.449 34 S N -0.080 115.593 115.700 -0.044 0.000 2.419 34 S HA -0.175 4.303 4.470 0.013 0.000 0.235 34 S C 1.803 176.364 174.600 -0.066 0.000 1.019 34 S CA 0.919 59.072 58.200 -0.078 0.000 0.982 34 S CB -0.208 62.923 63.200 -0.116 0.000 0.789 34 S HN 0.291 nan 8.310 nan 0.000 0.490 35 K N 1.381 121.740 120.400 -0.068 0.000 2.062 35 K HA 0.161 4.489 4.320 0.013 0.000 0.205 35 K C 1.971 178.494 176.600 -0.129 0.000 1.051 35 K CA 1.021 57.266 56.287 -0.070 0.000 0.941 35 K CB -0.926 31.541 32.500 -0.054 0.000 0.719 35 K HN 0.341 nan 8.250 nan 0.000 0.440 36 L N 0.654 121.749 121.223 -0.214 0.000 2.046 36 L HA -0.156 4.192 4.340 0.013 0.000 0.208 36 L C 1.915 178.551 176.870 -0.390 0.000 1.077 36 L CA 1.970 56.598 54.840 -0.352 0.000 0.747 36 L CB -0.540 41.196 42.059 -0.538 0.000 0.896 36 L HN 0.390 nan 8.230 nan 0.000 0.432 37 H N -1.494 117.525 119.070 -0.085 0.000 2.486 37 H HA 0.231 4.794 4.556 0.013 0.000 0.287 37 H C 1.800 177.050 175.328 -0.131 0.000 1.010 37 H CA 1.245 57.230 56.048 -0.106 0.000 1.324 37 H CB 0.373 30.055 29.762 -0.133 0.000 1.446 37 H HN 0.350 nan 8.280 nan 0.000 0.537 38 L N -1.078 120.108 121.223 -0.061 0.000 2.817 38 L HA 0.301 4.649 4.340 0.013 0.000 0.248 38 L C 1.433 178.324 176.870 0.034 0.000 1.133 38 L CA 0.489 55.272 54.840 -0.095 0.000 0.935 38 L CB 0.853 42.669 42.059 -0.405 0.000 1.266 38 L HN 0.330 nan 8.230 nan 0.000 0.535 39 G N -0.182 108.582 108.800 -0.060 0.000 2.179 39 G HA2 -0.322 3.646 3.960 0.013 0.000 0.260 39 G HA3 -0.322 3.646 3.960 0.013 0.000 0.260 39 G C -0.120 174.625 174.900 -0.258 0.000 0.977 39 G CA -0.029 44.970 45.100 -0.167 0.000 0.641 39 G HN 0.277 nan 8.290 nan 0.000 0.533 40 Y N 0.060 120.369 120.300 0.015 0.000 2.377 40 Y HA 0.667 5.225 4.550 0.013 0.000 0.339 40 Y C 1.112 176.995 175.900 -0.028 0.000 1.011 40 Y CA -1.089 57.024 58.100 0.022 0.000 1.093 40 Y CB 1.174 39.668 38.460 0.057 0.000 1.201 40 Y HN 0.124 nan 8.280 nan 0.000 0.455 41 L N 3.333 124.646 121.223 0.149 0.000 2.461 41 L HA 0.010 4.358 4.340 0.013 0.000 0.272 41 L C 1.678 178.574 176.870 0.043 0.000 1.197 41 L CA 0.064 54.943 54.840 0.065 0.000 0.836 41 L CB 0.758 42.849 42.059 0.053 0.000 1.105 41 L HN 0.785 nan 8.230 nan 0.000 0.477 42 Q N 1.715 121.505 119.800 -0.018 0.000 2.181 42 Q HA -0.145 4.203 4.340 0.013 0.000 0.205 42 Q C 1.599 177.570 176.000 -0.049 0.000 0.980 42 Q CA 1.602 57.359 55.803 -0.077 0.000 0.862 42 Q CB -0.352 28.307 28.738 -0.132 0.000 0.905 42 Q HN 0.935 nan 8.270 nan 0.000 0.429 43 G N 0.938 109.735 108.800 -0.004 0.000 2.511 43 G HA2 -0.156 3.812 3.960 0.013 0.000 0.217 43 G HA3 -0.156 3.812 3.960 0.013 0.000 0.217 43 G C 1.025 175.943 174.900 0.030 0.000 1.133 43 G CA 0.333 45.439 45.100 0.010 0.000 0.792 43 G HN 0.429 nan 8.290 nan 0.000 0.539 44 E N -0.393 119.845 120.200 0.063 0.000 2.347 44 E HA 0.058 4.416 4.350 0.013 0.000 0.196 44 E C 2.231 178.878 176.600 0.078 0.000 1.008 44 E CA 0.512 56.976 56.400 0.106 0.000 0.852 44 E CB -0.009 29.832 29.700 0.236 0.000 0.783 44 E HN 0.476 nan 8.360 nan 0.000 0.505 45 M N -0.033 119.569 119.600 0.003 0.000 2.800 45 M HA 0.156 4.644 4.480 0.013 0.000 0.257 45 M C 0.749 177.034 176.300 -0.025 0.000 1.309 45 M CA 0.026 55.299 55.300 -0.045 0.000 1.202 45 M CB 0.425 32.842 32.600 -0.304 0.000 1.273 45 M HN -0.070 nan 8.290 nan 0.000 0.528 46 I N 1.793 122.328 120.570 -0.058 0.000 2.821 46 I HA -0.132 4.046 4.170 0.013 0.000 0.294 46 I C 1.317 177.409 176.117 -0.041 0.000 1.210 46 I CA 1.158 62.427 61.300 -0.052 0.000 1.430 46 I CB -0.015 37.963 38.000 -0.036 0.000 1.356 46 I HN 0.711 nan 8.210 nan 0.000 0.563 47 G N 3.661 112.414 108.800 -0.079 0.000 2.258 47 G HA2 -0.242 3.726 3.960 0.013 0.000 0.233 47 G HA3 -0.242 3.726 3.960 0.013 0.000 0.233 47 G C 0.357 175.147 174.900 -0.184 0.000 1.006 47 G CA 0.066 45.097 45.100 -0.115 0.000 0.620 47 G HN 0.560 nan 8.290 nan 0.000 0.511 48 S N 0.320 115.954 115.700 -0.110 0.000 2.672 48 S HA 0.746 5.224 4.470 0.013 0.000 0.276 48 S C -0.188 174.312 174.600 -0.167 0.000 1.207 48 S CA -0.487 57.663 58.200 -0.084 0.000 1.002 48 S CB 0.838 64.098 63.200 0.100 0.000 0.998 48 S HN 0.280 nan 8.310 nan 0.000 0.542 49 F N 1.521 121.492 119.950 0.036 0.000 2.399 49 F HA 0.240 4.775 4.527 0.013 0.000 0.342 49 F C 1.214 177.083 175.800 0.116 0.000 1.106 49 F CA -0.518 57.503 58.000 0.035 0.000 1.196 49 F CB 0.513 39.499 39.000 -0.023 0.000 1.163 49 F HN 0.415 nan 8.300 nan 0.000 0.547 50 L N 3.193 124.571 121.223 0.258 0.000 2.042 50 L HA -0.204 4.144 4.340 0.013 0.000 0.210 50 L C 2.119 179.112 176.870 0.206 0.000 1.076 50 L CA 1.953 56.942 54.840 0.249 0.000 0.749 50 L CB -0.652 41.452 42.059 0.074 0.000 0.893 50 L HN 0.573 nan 8.230 nan 0.000 0.432 51 K N -1.332 119.137 120.400 0.114 0.000 2.218 51 K HA -0.177 4.151 4.320 0.013 0.000 0.205 51 K C 1.819 178.395 176.600 -0.039 0.000 1.046 51 K CA 1.719 58.017 56.287 0.019 0.000 0.933 51 K CB -0.340 32.164 32.500 0.007 0.000 0.728 51 K HN 0.421 nan 8.250 nan 0.000 0.454 52 T N 0.291 114.792 114.554 -0.088 0.000 2.929 52 T HA -0.097 4.261 4.350 0.013 0.000 0.271 52 T C 0.953 175.350 174.700 -0.505 0.000 1.085 52 T CA 1.078 62.978 62.100 -0.332 0.000 1.125 52 T CB -0.108 68.466 68.868 -0.491 0.000 0.874 52 T HN 0.144 nan 8.240 nan 0.000 0.494 53 F N -0.095 119.692 119.950 -0.272 0.000 2.695 53 F HA 0.384 4.918 4.527 0.012 0.000 0.303 53 F C 0.196 175.669 175.800 -0.545 0.000 1.091 53 F CA -0.575 57.100 58.000 -0.542 0.000 1.300 53 F CB 0.149 38.629 39.000 -0.868 0.000 1.071 53 F HN 0.003 nan 8.300 nan 0.000 0.578 54 L N -0.174 120.971 121.223 -0.129 0.000 2.343 54 L HA 0.225 4.573 4.340 0.013 0.000 0.275 54 L C 0.630 177.485 176.870 -0.025 0.000 1.056 54 L CA -0.975 53.835 54.840 -0.050 0.000 0.804 54 L CB 0.149 42.195 42.059 -0.021 0.000 1.203 54 L HN 0.034 nan 8.230 nan 0.000 0.440 55 H N 3.256 122.282 119.070 -0.075 0.000 3.115 55 H HA -0.057 4.506 4.556 0.011 0.000 0.324 55 H C 0.759 176.067 175.328 -0.034 0.000 1.007 55 H CA 0.607 56.616 56.048 -0.065 0.000 1.385 55 H CB 0.911 30.615 29.762 -0.096 0.000 1.351 55 H HN 0.638 nan 8.280 nan 0.000 0.592 56 E N 4.131 124.234 120.200 -0.162 0.000 2.114 56 E HA -0.234 4.124 4.350 0.013 0.000 0.199 56 E C 1.475 178.160 176.600 0.142 0.000 1.008 56 E CA 1.562 57.945 56.400 -0.028 0.000 0.810 56 E CB 0.075 29.711 29.700 -0.107 0.000 0.739 56 E HN 0.744 nan 8.360 nan 0.000 0.456 57 E N 0.148 120.565 120.200 0.362 0.000 2.427 57 E HA -0.103 4.255 4.350 0.013 0.000 0.196 57 E C 1.022 177.736 176.600 0.191 0.000 1.028 57 E CA 0.462 57.016 56.400 0.256 0.000 0.864 57 E CB 0.143 29.983 29.700 0.234 0.000 0.813 57 E HN 0.174 nan 8.360 nan 0.000 0.514 58 D N 0.142 120.656 120.400 0.189 0.000 2.366 58 D HA -0.008 4.640 4.640 0.013 0.000 0.205 58 D C 1.645 178.007 176.300 0.104 0.000 1.022 58 D CA 0.296 54.377 54.000 0.135 0.000 0.868 58 D CB 0.202 41.077 40.800 0.124 0.000 0.953 58 D HN 0.138 nan 8.370 nan 0.000 0.514 59 Q N -0.236 119.626 119.800 0.103 0.000 1.993 59 Q HA -0.145 4.203 4.340 0.013 0.000 0.202 59 Q C 1.835 177.917 176.000 0.136 0.000 0.984 59 Q CA 1.113 56.963 55.803 0.078 0.000 0.837 59 Q CB -0.161 28.612 28.738 0.057 0.000 0.902 59 Q HN 0.230 nan 8.270 nan 0.000 0.423 60 F N 0.780 120.737 119.950 0.011 0.000 2.206 60 F HA -0.117 4.417 4.527 0.012 0.000 0.298 60 F C 1.835 177.659 175.800 0.040 0.000 1.090 60 F CA 0.542 58.549 58.000 0.011 0.000 1.323 60 F CB -0.234 38.766 39.000 0.000 0.000 1.028 60 F HN 0.008 nan 8.300 nan 0.000 0.492 61 L N -0.133 121.089 121.223 -0.002 0.000 2.042 61 L HA -0.163 4.185 4.340 0.013 0.000 0.210 61 L C 2.616 179.461 176.870 -0.041 0.000 1.076 61 L CA 1.512 56.315 54.840 -0.062 0.000 0.749 61 L CB -1.174 40.922 42.059 0.061 0.000 0.893 61 L HN 0.130 nan 8.230 nan 0.000 0.432 62 V N -0.657 119.271 119.914 0.023 0.000 2.594 62 V HA -0.279 3.849 4.120 0.013 0.000 0.253 62 V C 2.323 178.526 176.094 0.182 0.000 1.069 62 V CA 1.725 64.075 62.300 0.083 0.000 1.082 62 V CB -0.320 31.512 31.823 0.015 0.000 0.680 62 V HN 0.587 nan 8.190 nan 0.000 0.469 63 E N -0.225 120.017 120.200 0.070 0.000 2.160 63 E HA -0.196 4.162 4.350 0.013 0.000 0.195 63 E C 2.342 179.041 176.600 0.165 0.000 0.991 63 E CA 1.484 57.960 56.400 0.126 0.000 0.810 63 E CB -0.218 29.410 29.700 -0.120 0.000 0.742 63 E HN 0.596 nan 8.360 nan 0.000 0.466 64 S N 0.267 115.979 115.700 0.020 0.000 2.419 64 S HA -0.171 4.307 4.470 0.013 0.000 0.233 64 S C 1.568 176.248 174.600 0.132 0.000 1.016 64 S CA 0.703 58.928 58.200 0.041 0.000 0.974 64 S CB -0.297 62.882 63.200 -0.034 0.000 0.786 64 S HN 0.383 nan 8.310 nan 0.000 0.492 65 Y N 1.214 121.495 120.300 -0.031 0.000 2.207 65 Y HA -0.182 4.376 4.550 0.013 0.000 0.287 65 Y C 1.368 177.108 175.900 -0.267 0.000 1.156 65 Y CA 1.521 59.491 58.100 -0.217 0.000 1.182 65 Y CB -0.343 37.839 38.460 -0.464 0.000 0.979 65 Y HN 0.262 nan 8.280 nan 0.000 0.521 66 F N -2.472 117.571 119.950 0.156 0.000 2.789 66 F HA 0.001 4.536 4.527 0.013 0.000 0.300 66 F C 1.570 177.472 175.800 0.171 0.000 1.132 66 F CA 0.410 58.496 58.000 0.142 0.000 1.404 66 F CB -0.460 38.639 39.000 0.166 0.000 1.114 66 F HN 0.109 nan 8.300 nan 0.000 0.584 67 Y N -0.166 120.213 120.300 0.132 0.000 2.497 67 Y HA 0.268 4.826 4.550 0.014 0.000 0.265 67 Y C 0.596 176.514 175.900 0.030 0.000 1.111 67 Y CA 0.098 58.247 58.100 0.081 0.000 1.288 67 Y CB 0.135 38.623 38.460 0.047 0.000 1.082 67 Y HN -0.199 nan 8.280 nan 0.000 0.536 68 N N 0.604 119.344 118.700 0.068 0.000 2.457 68 N HA 0.076 4.824 4.740 0.013 0.000 0.290 68 N C -1.052 174.400 175.510 -0.097 0.000 1.232 68 N CA -0.591 52.442 53.050 -0.028 0.000 0.852 68 N CB 0.982 39.491 38.487 0.036 0.000 1.313 68 N HN 0.084 nan 8.380 nan 0.000 0.522 69 E N 0.760 120.888 120.200 -0.120 0.000 2.442 69 E HA -0.126 4.232 4.350 0.013 0.000 0.262 69 E C -0.492 175.997 176.600 -0.185 0.000 1.004 69 E CA 0.574 56.871 56.400 -0.173 0.000 0.928 69 E CB 0.173 29.802 29.700 -0.118 0.000 0.937 69 E HN 0.736 nan 8.360 nan 0.000 0.446 70 H N 0.932 119.860 119.070 -0.236 0.000 3.233 70 H HA 0.189 4.753 4.556 0.014 0.000 0.232 70 H C -0.351 174.931 175.328 -0.077 0.000 1.322 70 H CA -0.571 55.288 56.048 -0.313 0.000 1.043 70 H CB -0.985 28.194 29.762 -0.972 0.000 2.572 70 H HN 0.482 nan 8.280 nan 0.000 0.597 71 H N 3.207 122.180 119.070 -0.161 0.000 2.975 71 H HA 0.080 4.644 4.556 0.014 0.000 0.303 71 H C 0.611 175.953 175.328 0.023 0.000 1.023 71 H CA 0.808 56.813 56.048 -0.072 0.000 1.473 71 H CB 0.590 30.299 29.762 -0.087 0.000 1.498 71 H HN 0.627 nan 8.280 nan 0.000 0.549 72 L N 2.851 123.914 121.223 -0.266 0.000 4.312 72 L HA -0.300 4.048 4.340 0.013 0.000 0.427 72 L C 0.534 177.390 176.870 -0.024 0.000 1.149 72 L CA 0.477 55.197 54.840 -0.200 0.000 0.978 72 L CB -1.476 40.362 42.059 -0.368 0.000 1.963 72 L HN 0.698 nan 8.230 nan 0.000 0.970 73 M N 2.637 122.291 119.600 0.090 0.000 2.162 73 M HA 0.353 4.841 4.480 0.013 0.000 0.356 73 M C -1.832 174.605 176.300 0.229 0.000 1.303 73 M CA -1.479 53.915 55.300 0.156 0.000 1.116 73 M CB 1.053 33.772 32.600 0.197 0.000 1.632 73 M HN -0.227 nan 8.290 nan 0.000 0.469 74 P HA 0.010 nan 4.420 nan 0.000 0.267 74 P C -0.978 176.322 177.300 0.000 0.000 1.205 74 P CA -0.247 62.876 63.100 0.038 0.000 0.765 74 P CB 0.280 31.978 31.700 -0.002 0.000 0.828 75 C N 4.684 123.831 119.300 -0.256 0.000 2.200 75 C HA 0.396 4.864 4.460 0.013 0.000 0.328 75 C C 0.035 174.996 174.990 -0.047 0.000 1.148 75 C CA 0.208 58.933 59.018 -0.488 0.000 1.624 75 C CB -1.592 25.506 27.740 -1.071 0.000 2.167 75 C HN 0.556 nan 8.230 nan 0.000 0.484 76 T N 6.939 121.534 114.554 0.069 0.000 2.797 76 T HA 0.772 5.130 4.350 0.013 0.000 0.279 76 T C -0.691 174.210 174.700 0.335 0.000 0.991 76 T CA -0.091 62.057 62.100 0.080 0.000 0.979 76 T CB 0.842 69.755 68.868 0.076 0.000 0.943 76 T HN 0.678 nan 8.240 nan 0.000 0.444 77 F N -0.561 119.553 119.950 0.273 0.000 2.713 77 F HA 0.678 5.213 4.527 0.012 0.000 0.311 77 F C -0.733 174.964 175.800 -0.171 0.000 1.141 77 F CA -1.684 56.385 58.000 0.116 0.000 0.939 77 F CB 1.277 40.316 39.000 0.066 0.000 1.325 77 F HN 0.200 nan 8.300 nan 0.000 0.453 78 R N 1.524 121.790 120.500 -0.391 0.000 2.221 78 R HA 0.456 4.804 4.340 0.013 0.000 0.327 78 R C -1.623 174.691 176.300 0.023 0.000 1.033 78 R CA -0.520 55.199 56.100 -0.636 0.000 0.887 78 R CB 0.993 30.791 30.300 -0.837 0.000 1.057 78 R HN 0.696 nan 8.270 nan 0.000 0.455 79 F N 4.150 124.079 119.950 -0.035 0.000 2.421 79 F HA 0.434 4.968 4.527 0.013 0.000 0.337 79 F C -0.298 175.564 175.800 0.103 0.000 1.105 79 F CA -0.836 57.254 58.000 0.150 0.000 1.049 79 F CB 0.846 39.941 39.000 0.158 0.000 1.139 79 F HN 0.350 nan 8.300 nan 0.000 0.479 80 I N 6.788 127.221 120.570 -0.228 0.000 2.304 80 I HA 0.210 4.388 4.170 0.013 0.000 0.291 80 I C 0.026 176.216 176.117 0.122 0.000 1.018 80 I CA -0.518 60.770 61.300 -0.019 0.000 1.260 80 I CB 0.897 38.865 38.000 -0.054 0.000 1.390 80 I HN 0.577 nan 8.210 nan 0.000 0.475 81 K N 4.789 125.359 120.400 0.284 0.000 2.132 81 K HA 0.101 4.429 4.320 0.013 0.000 0.240 81 K C 1.094 177.685 176.600 -0.016 0.000 1.036 81 K CA -0.468 55.998 56.287 0.298 0.000 0.888 81 K CB 0.734 33.324 32.500 0.149 0.000 1.071 81 K HN 0.428 nan 8.250 nan 0.000 0.502 82 K N 1.170 121.318 120.400 -0.420 0.000 2.147 82 K HA -0.171 4.158 4.320 0.013 0.000 0.205 82 K C 0.986 177.291 176.600 -0.492 0.000 1.049 82 K CA 2.055 57.919 56.287 -0.705 0.000 0.936 82 K CB -0.035 31.897 32.500 -0.947 0.000 0.722 82 K HN 0.604 nan 8.250 nan 0.000 0.446 83 D N -0.692 119.540 120.400 -0.280 0.000 2.352 83 D HA -0.147 4.501 4.640 0.013 0.000 0.232 83 D C -0.204 176.089 176.300 -0.012 0.000 1.055 83 D CA 0.428 54.346 54.000 -0.136 0.000 0.891 83 D CB -0.382 40.397 40.800 -0.035 0.000 0.897 83 D HN 0.361 nan 8.370 nan 0.000 0.529 84 H N -1.647 117.431 119.070 0.014 0.000 3.415 84 H HA -0.168 4.396 4.556 0.013 0.000 0.213 84 H C 0.119 175.464 175.328 0.028 0.000 1.091 84 H CA 1.262 57.322 56.048 0.021 0.000 1.182 84 H CB -2.625 27.139 29.762 0.004 0.000 1.160 84 H HN 0.526 nan 8.280 nan 0.000 0.319 85 T N -0.413 114.209 114.554 0.113 0.000 2.934 85 T HA 0.563 4.921 4.350 0.013 0.000 0.283 85 T C 0.736 175.494 174.700 0.098 0.000 1.005 85 T CA -0.669 61.490 62.100 0.098 0.000 1.041 85 T CB 2.229 71.145 68.868 0.079 0.000 1.042 85 T HN 0.324 nan 8.240 nan 0.000 0.505 86 I N 0.952 121.571 120.570 0.083 0.000 2.488 86 I HA 0.722 4.900 4.170 0.013 0.000 0.299 86 I C -0.299 175.846 176.117 0.047 0.000 0.984 86 I CA -1.177 60.155 61.300 0.053 0.000 1.250 86 I CB 1.346 39.334 38.000 -0.019 0.000 1.389 86 I HN 0.675 nan 8.210 nan 0.000 0.488 87 V N 2.087 122.029 119.914 0.047 0.000 2.823 87 V HA 0.606 4.734 4.120 0.013 0.000 0.312 87 V C -1.091 174.965 176.094 -0.063 0.000 1.072 87 V CA -0.824 61.504 62.300 0.047 0.000 0.937 87 V CB 1.214 33.083 31.823 0.077 0.000 1.013 87 V HN 0.893 nan 8.190 nan 0.000 0.430 88 W N 1.812 123.111 121.300 -0.002 0.000 2.316 88 W HA 0.681 5.345 4.660 0.007 0.000 0.311 88 W C -0.312 176.099 176.519 -0.180 0.000 1.217 88 W CA -0.256 57.043 57.345 -0.076 0.000 1.199 88 W CB 1.622 31.038 29.460 -0.074 0.000 1.202 88 W HN 0.515 nan 8.180 nan 0.000 0.528 89 V N 3.283 123.104 119.914 -0.154 0.000 2.448 89 V HA 0.228 4.357 4.120 0.013 0.000 0.295 89 V C -0.403 175.417 176.094 -0.457 0.000 1.025 89 V CA -1.238 60.823 62.300 -0.399 0.000 0.859 89 V CB 1.508 32.922 31.823 -0.682 0.000 0.988 89 V HN 0.466 nan 8.190 nan 0.000 0.431 90 E N 3.154 123.195 120.200 -0.266 0.000 2.134 90 E HA 0.699 5.057 4.350 0.013 0.000 0.278 90 E C -0.495 176.000 176.600 -0.174 0.000 0.959 90 E CA -0.435 55.849 56.400 -0.192 0.000 0.783 90 E CB 1.426 31.053 29.700 -0.122 0.000 1.095 90 E HN 0.864 nan 8.360 nan 0.000 0.399 91 A N 3.171 125.910 122.820 -0.134 0.000 2.342 91 A HA 0.743 5.071 4.320 0.013 0.000 0.323 91 A C -0.668 176.884 177.584 -0.054 0.000 1.125 91 A CA -0.498 51.496 52.037 -0.070 0.000 0.785 91 A CB 1.517 20.540 19.000 0.038 0.000 1.221 91 A HN 0.654 nan 8.150 nan 0.000 0.463 92 A N 1.761 124.566 122.820 -0.026 0.000 2.309 92 A HA 0.639 4.967 4.320 0.013 0.000 0.298 92 A C -0.424 177.195 177.584 0.058 0.000 1.165 92 A CA -0.322 51.726 52.037 0.018 0.000 0.821 92 A CB 0.469 19.476 19.000 0.013 0.000 1.102 92 A HN 1.089 nan 8.150 nan 0.000 0.500 93 V N 2.313 122.296 119.914 0.114 0.000 2.604 93 V HA 0.542 4.670 4.120 0.013 0.000 0.305 93 V C -0.139 176.091 176.094 0.228 0.000 1.043 93 V CA -0.500 61.903 62.300 0.172 0.000 0.888 93 V CB 1.682 33.611 31.823 0.177 0.000 0.995 93 V HN 1.017 nan 8.190 nan 0.000 0.429 94 E N 3.825 124.155 120.200 0.217 0.000 2.272 94 E HA 0.620 4.978 4.350 0.013 0.000 0.269 94 E C -1.674 175.055 176.600 0.215 0.000 0.877 94 E CA -0.708 55.817 56.400 0.209 0.000 0.755 94 E CB 2.074 31.865 29.700 0.151 0.000 1.192 94 E HN 0.638 nan 8.360 nan 0.000 0.422 95 I N 3.847 124.548 120.570 0.219 0.000 2.354 95 I HA 0.250 4.428 4.170 0.013 0.000 0.292 95 I C -0.551 175.643 176.117 0.128 0.000 0.989 95 I CA -0.989 60.426 61.300 0.192 0.000 1.188 95 I CB 1.783 39.924 38.000 0.235 0.000 1.342 95 I HN 0.291 nan 8.210 nan 0.000 0.457 96 V N 5.412 125.387 119.914 0.101 0.000 2.364 96 V HA 0.276 4.404 4.120 0.013 0.000 0.272 96 V C 0.182 176.313 176.094 0.061 0.000 1.036 96 V CA -0.287 62.055 62.300 0.071 0.000 0.880 96 V CB 1.033 32.890 31.823 0.057 0.000 0.991 96 V HN 0.716 nan 8.190 nan 0.000 0.460 97 T N 3.866 118.452 114.554 0.053 0.000 2.758 97 T HA 0.461 4.819 4.350 0.013 0.000 0.285 97 T C 0.055 174.774 174.700 0.032 0.000 0.981 97 T CA -0.276 61.850 62.100 0.044 0.000 0.965 97 T CB 1.104 69.999 68.868 0.044 0.000 0.927 97 T HN 0.672 nan 8.240 nan 0.000 0.448 98 T N 4.771 119.342 114.554 0.028 0.000 2.815 98 T HA 0.397 4.755 4.350 0.013 0.000 0.289 98 T C -0.086 174.625 174.700 0.018 0.000 1.000 98 T CA -0.850 61.263 62.100 0.021 0.000 0.958 98 T CB 0.786 69.665 68.868 0.019 0.000 0.944 98 T HN 0.375 nan 8.240 nan 0.000 0.442 99 R N 2.176 122.685 120.500 0.015 0.000 2.246 99 R HA 0.762 5.110 4.340 0.013 0.000 0.332 99 R C 0.063 176.370 176.300 0.011 0.000 0.974 99 R CA -0.530 55.578 56.100 0.013 0.000 0.837 99 R CB 1.468 31.775 30.300 0.012 0.000 1.145 99 R HN 0.688 nan 8.270 nan 0.000 0.467 100 A N 2.267 125.094 122.820 0.011 0.000 3.251 100 A HA 0.226 4.555 4.320 0.013 0.000 0.194 100 A C 0.880 178.470 177.584 0.008 0.000 1.365 100 A CA -0.455 51.587 52.037 0.009 0.000 1.543 100 A CB 0.218 19.223 19.000 0.008 0.000 1.626 100 A HN 0.542 nan 8.150 nan 0.000 0.563 101 E N 0.221 120.426 120.200 0.008 0.000 2.110 101 E HA -0.105 4.253 4.350 0.013 0.000 0.193 101 E C 0.999 177.604 176.600 0.010 0.000 0.988 101 E CA 1.086 57.491 56.400 0.008 0.000 0.804 101 E CB -0.117 29.588 29.700 0.008 0.000 0.745 101 E HN 0.413 nan 8.360 nan 0.000 0.458 102 R N -0.494 120.012 120.500 0.011 0.000 2.930 102 R HA 0.358 4.706 4.340 0.013 0.000 0.257 102 R C -0.989 175.319 176.300 0.014 0.000 1.107 102 R CA -0.392 55.715 56.100 0.013 0.000 0.999 102 R CB 1.742 32.050 30.300 0.013 0.000 1.209 102 R HN -0.195 nan 8.270 nan 0.000 0.486 103 T N 1.118 115.682 114.554 0.017 0.000 2.794 103 T HA 0.284 4.642 4.350 0.013 0.000 0.280 103 T C -1.028 173.685 174.700 0.021 0.000 0.987 103 T CA -0.547 61.564 62.100 0.019 0.000 0.993 103 T CB 1.248 70.129 68.868 0.020 0.000 0.939 103 T HN 0.531 nan 8.240 nan 0.000 0.449 104 E N 2.597 122.811 120.200 0.023 0.000 2.199 104 E HA 0.523 4.881 4.350 0.013 0.000 0.269 104 E C -0.895 175.723 176.600 0.030 0.000 0.899 104 E CA -0.962 55.452 56.400 0.024 0.000 0.772 104 E CB 1.168 30.881 29.700 0.020 0.000 1.155 104 E HN 0.452 nan 8.360 nan 0.000 0.408 105 R N 2.899 123.418 120.500 0.031 0.000 2.599 105 R HA 0.403 4.751 4.340 0.013 0.000 0.295 105 R C -0.891 175.430 176.300 0.034 0.000 0.963 105 R CA -0.724 55.400 56.100 0.041 0.000 0.883 105 R CB 2.028 32.358 30.300 0.050 0.000 1.171 105 R HN 0.562 nan 8.270 nan 0.000 0.450 106 E N 2.574 122.802 120.200 0.047 0.000 2.266 106 E HA 0.400 4.758 4.350 0.013 0.000 0.268 106 E C -0.755 175.888 176.600 0.072 0.000 0.879 106 E CA -0.702 55.725 56.400 0.045 0.000 0.762 106 E CB 2.628 32.356 29.700 0.046 0.000 1.199 106 E HN 0.345 nan 8.360 nan 0.000 0.422 107 I N 3.527 124.138 120.570 0.069 0.000 2.321 107 I HA 0.277 4.455 4.170 0.013 0.000 0.291 107 I C -0.508 175.685 176.117 0.127 0.000 0.998 107 I CA -0.736 60.636 61.300 0.120 0.000 1.227 107 I CB 0.768 38.824 38.000 0.093 0.000 1.368 107 I HN 0.278 nan 8.210 nan 0.000 0.466 108 I N 7.414 128.073 120.570 0.149 0.000 2.354 108 I HA 0.437 4.615 4.170 0.013 0.000 0.292 108 I C -0.164 176.042 176.117 0.149 0.000 0.989 108 I CA -0.495 60.891 61.300 0.143 0.000 1.188 108 I CB 1.274 39.352 38.000 0.131 0.000 1.342 108 I HN 0.398 nan 8.210 nan 0.000 0.457 109 L N 5.895 127.202 121.223 0.139 0.000 2.346 109 L HA 0.535 4.883 4.340 0.013 0.000 0.274 109 L C 0.073 176.975 176.870 0.053 0.000 1.007 109 L CA -0.732 54.169 54.840 0.102 0.000 0.818 109 L CB 2.241 44.358 42.059 0.098 0.000 1.284 109 L HN 0.479 nan 8.230 nan 0.000 0.424 110 K N 5.370 125.763 120.400 -0.012 0.000 2.450 110 K HA 0.614 4.942 4.320 0.013 0.000 0.257 110 K C -1.042 175.469 176.600 -0.149 0.000 0.953 110 K CA -0.447 55.748 56.287 -0.154 0.000 0.844 110 K CB 1.622 34.060 32.500 -0.104 0.000 1.103 110 K HN 0.627 nan 8.250 nan 0.000 0.429 111 M N 1.495 120.977 119.600 -0.198 0.000 2.691 111 M HA 0.593 5.081 4.480 0.013 0.000 0.293 111 M C -1.655 174.512 176.300 -0.221 0.000 1.259 111 M CA -0.964 54.233 55.300 -0.172 0.000 0.827 111 M CB 2.335 34.858 32.600 -0.128 0.000 1.753 111 M HN 0.372 nan 8.290 nan 0.000 0.465 112 K N 0.262 120.528 120.400 -0.223 0.000 2.542 112 K HA 0.642 4.970 4.320 0.013 0.000 0.259 112 K C -1.722 174.735 176.600 -0.238 0.000 0.932 112 K CA -0.982 55.148 56.287 -0.262 0.000 0.820 112 K CB 2.259 34.625 32.500 -0.225 0.000 1.345 112 K HN 0.526 nan 8.250 nan 0.000 0.432 113 V N 3.586 123.343 119.914 -0.263 0.000 2.529 113 V HA 0.060 4.188 4.120 0.013 0.000 0.292 113 V C 0.314 176.348 176.094 -0.100 0.000 1.028 113 V CA -0.304 61.901 62.300 -0.158 0.000 1.074 113 V CB 0.318 32.069 31.823 -0.119 0.000 0.958 113 V HN 0.584 nan 8.190 nan 0.000 0.481 114 L N 6.220 127.422 121.223 -0.036 0.000 2.361 114 L HA 0.403 4.751 4.340 0.013 0.000 0.278 114 L C 0.364 177.238 176.870 0.007 0.000 1.113 114 L CA 0.383 55.211 54.840 -0.020 0.000 0.849 114 L CB 0.174 42.232 42.059 -0.002 0.000 1.155 114 L HN 0.737 nan 8.230 nan 0.000 0.452 115 E N 1.810 122.003 120.200 -0.011 0.000 2.456 115 E HA 0.358 4.716 4.350 0.013 0.000 0.276 115 E C -0.905 175.692 176.600 -0.006 0.000 0.981 115 E CA -0.941 55.462 56.400 0.004 0.000 0.814 115 E CB 1.820 31.523 29.700 0.006 0.000 1.382 115 E HN 0.420 nan 8.360 nan 0.000 0.459 116 E N 0.000 120.201 120.200 0.001 0.000 2.725 116 E HA 0.000 4.358 4.350 0.013 0.000 0.291 116 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 116 E CB 0.000 29.700 29.700 0.000 0.000 0.812 116 E HN 0.000 nan 8.360 nan 0.000 0.440