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 3n6y_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXAQAEVRI DGPIEYGVFE SXXXXXXXXX DATA SEQUENCE XXXXXSEQNI QQTTEVPAKL GTKFGXRYQL SGKQEGDTPL TLLYLTPGVV DATA SEQUENCE TPDGQRHDKF EVVQKLVPGA PTDVXAYEFT EPHEVVKGEW RLXVFQGDRL DATA SEQUENCE LAEKSFDVR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 0 G C 0.000 174.905 174.900 0.009 0.000 0.946 0 G CA 0.000 45.105 45.100 0.008 0.000 0.502 24 Q N 0.756 120.563 119.800 0.011 0.000 2.283 24 Q HA 0.378 4.718 4.340 -0.001 0.000 0.301 24 Q C 0.018 176.026 176.000 0.013 0.000 1.063 24 Q CA 1.048 56.858 55.803 0.012 0.000 0.952 24 Q CB 0.393 29.138 28.738 0.012 0.000 1.166 24 Q HN 1.665 nan 8.270 nan 0.000 0.381 25 A N 3.013 125.842 122.820 0.015 0.000 2.515 25 A HA 0.620 4.940 4.320 -0.001 0.000 0.298 25 A C -0.732 176.864 177.584 0.020 0.000 1.059 25 A CA -0.171 51.876 52.037 0.016 0.000 0.698 25 A CB 1.350 20.359 19.000 0.016 0.000 1.289 25 A HN 0.868 nan 8.150 nan 0.000 0.404 26 E N 0.245 120.456 120.200 0.020 0.000 2.415 26 E HA 0.443 4.793 4.350 -0.001 0.000 0.262 26 E C -0.156 176.460 176.600 0.027 0.000 1.038 26 E CA -0.082 56.332 56.400 0.023 0.000 0.921 26 E CB 0.351 30.063 29.700 0.020 0.000 0.950 26 E HN 1.162 nan 8.360 nan 0.000 0.438 27 V N 4.401 124.334 119.914 0.032 0.000 2.470 27 V HA 0.402 4.522 4.120 -0.001 0.000 0.276 27 V C 0.479 176.595 176.094 0.037 0.000 1.040 27 V CA 0.107 62.431 62.300 0.040 0.000 1.008 27 V CB 0.024 31.877 31.823 0.051 0.000 0.990 27 V HN 0.794 nan 8.190 nan 0.000 0.477 28 R N 4.215 124.739 120.500 0.039 0.000 2.771 28 R HA 0.545 4.885 4.340 -0.001 0.000 0.274 28 R C -1.061 175.267 176.300 0.047 0.000 0.987 28 R CA -1.132 54.987 56.100 0.031 0.000 0.908 28 R CB 2.108 32.422 30.300 0.023 0.000 1.213 28 R HN 0.421 nan 8.270 nan 0.000 0.468 29 I N 1.775 122.368 120.570 0.037 0.000 2.752 29 I HA -0.103 4.067 4.170 -0.001 0.000 0.289 29 I C 0.603 176.750 176.117 0.050 0.000 1.197 29 I CA 1.018 62.352 61.300 0.057 0.000 1.432 29 I CB 0.269 38.283 38.000 0.023 0.000 1.359 29 I HN 0.736 nan 8.210 nan 0.000 0.571 30 D N 3.747 124.185 120.400 0.063 0.000 2.673 30 D HA 0.410 5.050 4.640 -0.001 0.000 0.278 30 D C 0.022 176.348 176.300 0.042 0.000 1.393 30 D CA 0.015 54.041 54.000 0.044 0.000 0.805 30 D CB 0.513 41.337 40.800 0.039 0.000 1.110 30 D HN 0.773 nan 8.370 nan 0.000 0.476 31 G N -0.064 108.767 108.800 0.052 0.000 2.342 31 G HA2 0.406 4.366 3.960 -0.001 0.000 0.297 31 G HA3 0.406 4.366 3.960 -0.001 0.000 0.297 31 G C -2.875 172.060 174.900 0.058 0.000 1.313 31 G CA -0.916 44.212 45.100 0.046 0.000 0.830 31 G HN -0.071 nan 8.290 nan 0.000 0.506 32 P HA 0.455 nan 4.420 nan 0.000 0.272 32 P C -0.304 177.054 177.300 0.096 0.000 1.230 32 P CA -0.488 62.649 63.100 0.061 0.000 0.788 32 P CB 0.683 32.408 31.700 0.041 0.000 0.949 33 I N 1.735 122.375 120.570 0.117 0.000 2.304 33 I HA 0.180 4.350 4.170 -0.001 0.000 0.291 33 I C 0.722 176.946 176.117 0.179 0.000 1.018 33 I CA -0.386 61.019 61.300 0.174 0.000 1.260 33 I CB -0.047 38.052 38.000 0.164 0.000 1.390 33 I HN 0.367 nan 8.210 nan 0.000 0.475 34 E N 7.133 127.416 120.200 0.140 0.000 2.259 34 E HA 0.394 4.744 4.350 -0.001 0.000 0.281 34 E C -1.185 175.508 176.600 0.155 0.000 1.027 34 E CA -0.344 56.078 56.400 0.037 0.000 0.838 34 E CB 1.071 30.746 29.700 -0.042 0.000 1.066 34 E HN 0.508 nan 8.360 nan 0.000 0.401 35 Y N 0.474 120.845 120.300 0.118 0.000 2.576 35 Y HA 0.830 5.379 4.550 -0.000 0.000 0.346 35 Y C 0.277 176.333 175.900 0.261 0.000 1.018 35 Y CA -0.646 57.612 58.100 0.263 0.000 1.050 35 Y CB 1.744 40.352 38.460 0.246 0.000 1.280 35 Y HN 0.662 nan 8.280 nan 0.000 0.474 36 G N 0.141 109.272 108.800 0.550 0.000 2.291 36 G HA2 0.206 4.165 3.960 -0.001 0.000 0.249 36 G HA3 0.206 4.165 3.960 -0.001 0.000 0.249 36 G C -2.160 172.937 174.900 0.328 0.000 1.340 36 G CA -0.493 44.852 45.100 0.409 0.000 1.017 36 G HN 0.829 nan 8.290 nan 0.000 0.470 37 V N 1.175 121.201 119.914 0.186 0.000 2.383 37 V HA 0.535 4.655 4.120 -0.001 0.000 0.275 37 V C -0.354 175.824 176.094 0.140 0.000 1.036 37 V CA -0.320 62.091 62.300 0.185 0.000 0.889 37 V CB 0.803 32.688 31.823 0.104 0.000 0.985 37 V HN 0.461 nan 8.190 nan 0.000 0.459 38 F N 3.275 123.210 119.950 -0.025 0.000 2.445 38 F HA 0.237 4.763 4.527 -0.001 0.000 0.359 38 F C 0.909 176.684 175.800 -0.041 0.000 1.101 38 F CA -0.411 57.566 58.000 -0.040 0.000 1.177 38 F CB 0.518 39.477 39.000 -0.067 0.000 1.110 38 F HN 0.558 nan 8.300 nan 0.000 0.522 39 E N 3.132 123.366 120.200 0.057 0.000 2.366 39 E HA 0.165 4.515 4.350 -0.001 0.000 0.266 39 E C 0.026 176.654 176.600 0.046 0.000 1.015 39 E CA -0.498 55.920 56.400 0.030 0.000 0.906 39 E CB 0.663 30.356 29.700 -0.011 0.000 0.979 39 E HN 0.699 nan 8.360 nan 0.000 0.443 56 E N 1.372 121.555 120.200 -0.029 0.000 2.307 56 E HA 0.117 4.467 4.350 -0.001 0.000 0.195 56 E C 0.799 177.373 176.600 -0.044 0.000 0.975 56 E CA -0.034 56.345 56.400 -0.034 0.000 0.878 56 E CB 0.258 29.943 29.700 -0.025 0.000 0.845 56 E HN 0.471 nan 8.360 nan 0.000 0.488 57 Q N 2.009 121.788 119.800 -0.035 0.000 2.349 57 Q HA -0.054 4.285 4.340 -0.001 0.000 0.287 57 Q C -0.349 175.589 176.000 -0.103 0.000 1.044 57 Q CA 0.038 55.818 55.803 -0.039 0.000 0.918 57 Q CB 0.485 29.231 28.738 0.013 0.000 1.242 57 Q HN -0.088 nan 8.270 nan 0.000 0.405 58 N N 3.212 121.851 118.700 -0.102 0.000 2.514 58 N HA 0.279 5.019 4.740 -0.001 0.000 0.277 58 N C -1.331 174.035 175.510 -0.240 0.000 1.126 58 N CA -0.154 52.810 53.050 -0.143 0.000 0.978 58 N CB 0.607 39.039 38.487 -0.092 0.000 1.106 58 N HN 0.528 nan 8.380 nan 0.000 0.461 59 I N 2.161 122.547 120.570 -0.306 0.000 2.389 59 I HA 0.181 4.350 4.170 -0.001 0.000 0.288 59 I C 0.035 176.019 176.117 -0.222 0.000 0.999 59 I CA -0.759 60.307 61.300 -0.390 0.000 1.129 59 I CB 1.694 39.349 38.000 -0.576 0.000 1.288 59 I HN 0.451 nan 8.210 nan 0.000 0.444 60 Q N 7.050 126.765 119.800 -0.141 0.000 2.307 60 Q HA 0.127 4.467 4.340 -0.001 0.000 0.259 60 Q C -0.384 175.555 176.000 -0.101 0.000 0.998 60 Q CA -0.358 55.390 55.803 -0.091 0.000 0.923 60 Q CB 1.027 29.744 28.738 -0.035 0.000 1.196 60 Q HN 0.586 nan 8.270 nan 0.000 0.416 61 Q N 3.252 122.956 119.800 -0.159 0.000 2.286 61 Q HA 0.154 4.494 4.340 -0.001 0.000 0.265 61 Q C -1.185 174.752 176.000 -0.104 0.000 1.080 61 Q CA 0.409 56.039 55.803 -0.288 0.000 0.906 61 Q CB 0.681 29.208 28.738 -0.352 0.000 1.227 61 Q HN 0.673 nan 8.270 nan 0.000 0.409 62 T N 1.194 115.777 114.554 0.048 0.000 2.907 62 T HA 0.181 4.530 4.350 -0.001 0.000 0.344 62 T C 0.182 175.154 174.700 0.452 0.000 1.675 62 T CA 0.024 62.264 62.100 0.234 0.000 1.076 62 T CB 1.105 70.060 68.868 0.145 0.000 1.483 62 T HN 0.614 nan 8.240 nan 0.000 0.487 63 T N -0.856 113.891 114.554 0.322 0.000 3.069 63 T HA 0.332 4.682 4.350 -0.001 0.000 0.252 63 T C 0.326 175.168 174.700 0.237 0.000 1.053 63 T CA -0.060 62.177 62.100 0.228 0.000 0.964 63 T CB 0.180 69.010 68.868 -0.063 0.000 1.005 63 T HN 0.393 nan 8.240 nan 0.000 0.532 64 E N 1.250 121.556 120.200 0.176 0.000 2.130 64 E HA 0.534 4.883 4.350 -0.001 0.000 0.284 64 E C -0.644 176.009 176.600 0.088 0.000 1.018 64 E CA -0.599 55.868 56.400 0.111 0.000 0.817 64 E CB 1.540 31.287 29.700 0.078 0.000 1.078 64 E HN 0.390 nan 8.360 nan 0.000 0.396 65 V N 5.953 125.877 119.914 0.016 0.000 2.417 65 V HA 0.428 4.548 4.120 -0.001 0.000 0.291 65 V C -2.144 173.937 176.094 -0.021 0.000 1.024 65 V CA -2.441 59.807 62.300 -0.087 0.000 0.861 65 V CB 1.896 33.439 31.823 -0.466 0.000 0.985 65 V HN 0.655 nan 8.190 nan 0.000 0.436 66 P HA 0.191 nan 4.420 nan 0.000 0.276 66 P C -0.358 177.025 177.300 0.139 0.000 1.230 66 P CA -0.217 62.923 63.100 0.066 0.000 0.776 66 P CB 1.055 32.793 31.700 0.063 0.000 0.888 67 A N 3.135 126.012 122.820 0.095 0.000 3.048 67 A HA 0.233 4.552 4.320 -0.001 0.000 0.264 67 A C 0.458 178.065 177.584 0.038 0.000 1.796 67 A CA 0.253 52.319 52.037 0.048 0.000 1.445 67 A CB -1.124 17.868 19.000 -0.014 0.000 1.074 67 A HN 0.381 nan 8.150 nan 0.000 0.621 68 K N 1.535 122.026 120.400 0.152 0.000 2.443 68 K HA 0.522 4.841 4.320 -0.001 0.000 0.252 68 K C -0.852 175.867 176.600 0.198 0.000 0.933 68 K CA -0.838 55.521 56.287 0.120 0.000 0.792 68 K CB 0.899 33.457 32.500 0.097 0.000 1.185 68 K HN 0.221 nan 8.250 nan 0.000 0.425 69 L N 3.763 125.052 121.223 0.110 0.000 2.559 69 L HA 0.235 4.574 4.340 -0.001 0.000 0.282 69 L C 1.291 178.225 176.870 0.106 0.000 1.232 69 L CA 2.604 57.513 54.840 0.115 0.000 0.885 69 L CB 0.225 42.311 42.059 0.045 0.000 1.131 69 L HN 0.988 nan 8.230 nan 0.000 0.498 70 G N 1.886 110.744 108.800 0.097 0.000 2.217 70 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.246 70 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.246 70 G C 0.523 175.422 174.900 -0.001 0.000 0.990 70 G CA 0.234 45.349 45.100 0.025 0.000 0.627 70 G HN 0.801 nan 8.290 nan 0.000 0.522 71 T N 1.435 116.012 114.554 0.039 0.000 2.901 71 T HA 0.467 4.816 4.350 -0.001 0.000 0.301 71 T C 0.143 174.711 174.700 -0.220 0.000 1.012 71 T CA 0.636 62.711 62.100 -0.042 0.000 1.135 71 T CB 1.605 70.489 68.868 0.027 0.000 0.936 71 T HN 0.473 nan 8.240 nan 0.000 0.539 72 K N 3.090 123.396 120.400 -0.157 0.000 2.397 72 K HA 0.578 4.898 4.320 -0.001 0.000 0.253 72 K C -1.285 175.249 176.600 -0.111 0.000 0.932 72 K CA -0.848 55.277 56.287 -0.271 0.000 0.795 72 K CB 0.941 33.277 32.500 -0.274 0.000 1.159 72 K HN 0.588 nan 8.250 nan 0.000 0.424 73 F N 0.334 120.046 119.950 -0.397 0.000 2.643 73 F HA 0.878 5.405 4.527 -0.001 0.000 0.314 73 F C -0.307 175.288 175.800 -0.342 0.000 1.096 73 F CA -0.567 57.247 58.000 -0.309 0.000 0.953 73 F CB 1.714 40.357 39.000 -0.595 0.000 1.345 73 F HN 0.678 nan 8.300 nan 0.000 0.468 77 Y N -0.155 120.189 120.300 0.072 0.000 2.705 77 Y HA 0.555 5.105 4.550 -0.000 0.000 0.332 77 Y C -1.569 174.352 175.900 0.035 0.000 1.221 77 Y CA -1.129 57.001 58.100 0.050 0.000 1.059 77 Y CB 1.474 39.964 38.460 0.050 0.000 1.298 77 Y HN 0.495 nan 8.280 nan 0.000 0.459 78 Q N 1.511 121.401 119.800 0.149 0.000 2.353 78 Q HA 0.723 5.063 4.340 -0.001 0.000 0.268 78 Q C -1.651 174.427 176.000 0.129 0.000 1.045 78 Q CA -0.832 55.007 55.803 0.059 0.000 0.811 78 Q CB 3.160 31.923 28.738 0.042 0.000 1.305 78 Q HN 0.660 nan 8.270 nan 0.000 0.447 79 L N 1.617 122.891 121.223 0.085 0.000 2.362 79 L HA 0.558 4.898 4.340 -0.001 0.000 0.275 79 L C -0.191 176.711 176.870 0.054 0.000 0.998 79 L CA -0.722 54.178 54.840 0.099 0.000 0.820 79 L CB 2.038 44.171 42.059 0.124 0.000 1.270 79 L HN 0.696 nan 8.230 nan 0.000 0.415 80 S N 0.346 116.075 115.700 0.049 0.000 2.687 80 S HA 0.725 5.194 4.470 -0.001 0.000 0.283 80 S C 0.869 175.489 174.600 0.033 0.000 1.170 80 S CA 0.129 58.349 58.200 0.033 0.000 1.008 80 S CB 1.704 64.921 63.200 0.027 0.000 1.026 80 S HN 1.066 nan 8.310 nan 0.000 0.541 81 G N 0.474 109.290 108.800 0.026 0.000 2.159 81 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.256 81 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.256 81 G C -0.147 174.769 174.900 0.027 0.000 0.977 81 G CA 0.191 45.306 45.100 0.025 0.000 0.652 81 G HN 0.787 nan 8.290 nan 0.000 0.531 82 K N 0.897 121.314 120.400 0.028 0.000 2.416 82 K HA 0.368 4.687 4.320 -0.001 0.000 0.283 82 K C 0.694 177.307 176.600 0.022 0.000 1.037 82 K CA 0.524 56.829 56.287 0.029 0.000 0.995 82 K CB 0.351 32.868 32.500 0.028 0.000 0.938 82 K HN 0.751 nan 8.250 nan 0.000 0.475 83 Q N 1.302 121.116 119.800 0.023 0.000 2.456 83 Q HA 0.250 4.589 4.340 -0.001 0.000 0.283 83 Q C -0.000 176.012 176.000 0.020 0.000 1.084 83 Q CA -0.957 54.857 55.803 0.019 0.000 0.801 83 Q CB 1.268 30.016 28.738 0.018 0.000 1.434 83 Q HN 0.226 nan 8.270 nan 0.000 0.419 84 E N 1.488 121.698 120.200 0.017 0.000 2.085 84 E HA -0.156 4.194 4.350 -0.001 0.000 0.194 84 E C 1.681 178.292 176.600 0.018 0.000 0.994 84 E CA 1.824 58.234 56.400 0.016 0.000 0.801 84 E CB -0.459 29.248 29.700 0.013 0.000 0.743 84 E HN 0.946 nan 8.360 nan 0.000 0.453 85 G N 1.038 109.848 108.800 0.018 0.000 2.679 85 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.212 85 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.212 85 G C 0.600 175.513 174.900 0.022 0.000 1.137 85 G CA 0.024 45.135 45.100 0.018 0.000 0.787 85 G HN 0.090 nan 8.290 nan 0.000 0.534 86 D N 0.053 120.468 120.400 0.025 0.000 2.348 86 D HA 0.292 4.932 4.640 -0.001 0.000 0.249 86 D C 0.295 176.616 176.300 0.034 0.000 1.110 86 D CA -0.172 53.846 54.000 0.030 0.000 0.967 86 D CB 0.898 41.718 40.800 0.033 0.000 1.139 86 D HN -0.114 nan 8.370 nan 0.000 0.466 87 T N 3.695 118.271 114.554 0.037 0.000 2.866 87 T HA 0.121 4.471 4.350 -0.001 0.000 0.293 87 T C -1.983 172.749 174.700 0.052 0.000 1.005 87 T CA -0.697 61.428 62.100 0.043 0.000 1.162 87 T CB 0.594 69.489 68.868 0.045 0.000 0.968 87 T HN 0.316 nan 8.240 nan 0.000 0.530 88 P HA 0.159 nan 4.420 nan 0.000 0.271 88 P C -0.213 177.137 177.300 0.084 0.000 1.244 88 P CA -0.482 62.656 63.100 0.064 0.000 0.793 88 P CB 0.655 32.390 31.700 0.058 0.000 0.984 89 L N 0.316 121.597 121.223 0.097 0.000 2.395 89 L HA 0.281 4.621 4.340 -0.001 0.000 0.269 89 L C 0.844 177.793 176.870 0.131 0.000 1.133 89 L CA 0.002 54.916 54.840 0.123 0.000 0.812 89 L CB 0.185 42.327 42.059 0.139 0.000 1.125 89 L HN 0.305 nan 8.230 nan 0.000 0.452 90 T N 3.929 118.582 114.554 0.165 0.000 2.772 90 T HA 0.469 4.819 4.350 -0.001 0.000 0.288 90 T C -0.094 174.732 174.700 0.209 0.000 0.994 90 T CA -0.438 61.766 62.100 0.174 0.000 0.951 90 T CB 0.675 69.630 68.868 0.146 0.000 0.933 90 T HN 0.282 nan 8.240 nan 0.000 0.447 91 L N 4.573 125.900 121.223 0.174 0.000 2.259 91 L HA 0.498 4.837 4.340 -0.001 0.000 0.288 91 L C -0.253 176.684 176.870 0.111 0.000 1.051 91 L CA -0.652 54.241 54.840 0.088 0.000 0.824 91 L CB 0.853 42.965 42.059 0.089 0.000 1.206 91 L HN 0.421 nan 8.230 nan 0.000 0.429 92 L N 4.500 125.783 121.223 0.099 0.000 2.277 92 L HA 0.411 4.750 4.340 -0.001 0.000 0.284 92 L C -1.075 175.864 176.870 0.116 0.000 1.028 92 L CA -0.451 54.505 54.840 0.194 0.000 0.835 92 L CB 0.549 42.771 42.059 0.271 0.000 1.215 92 L HN 0.386 nan 8.230 nan 0.000 0.425 93 Y N 5.533 125.985 120.300 0.254 0.000 2.404 93 Y HA 0.373 4.923 4.550 -0.000 0.000 0.344 93 Y C -0.076 175.921 175.900 0.160 0.000 0.970 93 Y CA -0.515 57.749 58.100 0.274 0.000 1.180 93 Y CB 0.875 39.577 38.460 0.404 0.000 1.138 93 Y HN 0.386 nan 8.280 nan 0.000 0.510 94 L N 4.588 125.951 121.223 0.233 0.000 2.275 94 L HA 0.510 4.849 4.340 -0.001 0.000 0.288 94 L C 0.482 177.297 176.870 -0.093 0.000 1.046 94 L CA -0.497 54.377 54.840 0.056 0.000 0.805 94 L CB 1.162 43.252 42.059 0.051 0.000 1.193 94 L HN 0.686 nan 8.230 nan 0.000 0.426 95 T N -0.563 113.784 114.554 -0.344 0.000 2.927 95 T HA 0.519 4.868 4.350 -0.001 0.000 0.286 95 T C -2.309 172.024 174.700 -0.612 0.000 1.040 95 T CA -1.891 59.688 62.100 -0.868 0.000 1.010 95 T CB 2.073 70.281 68.868 -1.101 0.000 1.177 95 T HN 0.251 nan 8.240 nan 0.000 0.546 96 P HA 0.311 nan 4.420 nan 0.000 0.245 96 P C 0.369 177.540 177.300 -0.215 0.000 1.212 96 P CA 0.428 63.338 63.100 -0.317 0.000 0.774 96 P CB -0.085 31.496 31.700 -0.198 0.000 0.999 97 G N -0.670 107.977 108.800 -0.255 0.000 2.730 97 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.644 97 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.644 97 G C -0.839 174.042 174.900 -0.033 0.000 1.168 97 G CA -0.952 44.066 45.100 -0.136 0.000 1.240 97 G HN 0.008 nan 8.290 nan 0.000 0.551 98 V N 2.540 122.477 119.914 0.037 0.000 2.385 98 V HA 0.465 4.585 4.120 -0.001 0.000 0.269 98 V C 0.796 177.067 176.094 0.294 0.000 1.043 98 V CA -0.579 61.867 62.300 0.244 0.000 0.906 98 V CB 1.600 33.697 31.823 0.458 0.000 0.995 98 V HN 0.672 nan 8.190 nan 0.000 0.467 99 V N 5.540 125.598 119.914 0.239 0.000 2.333 99 V HA 0.296 4.416 4.120 -0.001 0.000 0.274 99 V C 0.711 176.878 176.094 0.123 0.000 1.028 99 V CA -0.525 61.876 62.300 0.168 0.000 0.851 99 V CB 1.442 33.312 31.823 0.079 0.000 1.000 99 V HN 1.019 nan 8.190 nan 0.000 0.456 100 T N 3.797 118.421 114.554 0.117 0.000 2.813 100 T HA 0.220 4.569 4.350 -0.001 0.000 0.297 100 T C -1.736 172.838 174.700 -0.210 0.000 1.036 100 T CA -1.483 60.488 62.100 -0.213 0.000 1.044 100 T CB 0.809 69.685 68.868 0.013 0.000 0.993 100 T HN 0.372 nan 8.240 nan 0.000 0.535 101 P HA -0.088 nan 4.420 nan 0.000 0.219 101 P C 1.082 178.347 177.300 -0.058 0.000 1.146 101 P CA 0.980 63.997 63.100 -0.138 0.000 0.808 101 P CB -0.124 31.508 31.700 -0.114 0.000 0.779 102 D N -1.710 118.667 120.400 -0.039 0.000 2.371 102 D HA -0.005 4.634 4.640 -0.001 0.000 0.221 102 D C 1.492 177.789 176.300 -0.006 0.000 0.986 102 D CA 1.032 55.027 54.000 -0.008 0.000 0.899 102 D CB -1.002 39.806 40.800 0.014 0.000 0.902 102 D HN 0.238 nan 8.370 nan 0.000 0.530 103 G N -0.608 108.186 108.800 -0.010 0.000 2.194 103 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.236 103 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.236 103 G C 0.077 174.963 174.900 -0.024 0.000 0.987 103 G CA -0.032 45.060 45.100 -0.013 0.000 0.635 103 G HN 0.451 nan 8.290 nan 0.000 0.520 104 Q N 0.386 120.171 119.800 -0.024 0.000 2.313 104 Q HA 0.374 4.714 4.340 -0.001 0.000 0.266 104 Q C 0.484 176.375 176.000 -0.182 0.000 0.989 104 Q CA -0.135 55.595 55.803 -0.122 0.000 0.890 104 Q CB 1.091 29.740 28.738 -0.149 0.000 1.200 104 Q HN 0.432 nan 8.270 nan 0.000 0.396 105 R N 2.470 122.823 120.500 -0.245 0.000 2.297 105 R HA 0.178 4.517 4.340 -0.001 0.000 0.308 105 R C -0.803 175.251 176.300 -0.410 0.000 1.029 105 R CA -0.317 55.664 56.100 -0.198 0.000 0.929 105 R CB 0.641 30.867 30.300 -0.123 0.000 1.046 105 R HN 0.642 nan 8.270 nan 0.000 0.461 106 H N 4.235 123.222 119.070 -0.137 0.000 2.718 106 H HA 0.128 4.683 4.556 -0.001 0.000 0.295 106 H C -0.521 174.549 175.328 -0.431 0.000 1.051 106 H CA -0.643 55.200 56.048 -0.342 0.000 1.260 106 H CB 1.552 31.007 29.762 -0.512 0.000 1.403 106 H HN 0.670 nan 8.280 nan 0.000 0.488 107 D N 1.707 121.940 120.400 -0.278 0.000 2.305 107 D HA -0.023 4.617 4.640 -0.001 0.000 0.206 107 D C 0.725 176.854 176.300 -0.285 0.000 0.974 107 D CA 0.904 54.748 54.000 -0.261 0.000 0.871 107 D CB 1.432 42.125 40.800 -0.177 0.000 0.947 107 D HN 0.387 nan 8.370 nan 0.000 0.516 108 K N 0.047 120.254 120.400 -0.323 0.000 2.426 108 K HA 0.375 4.695 4.320 -0.001 0.000 0.251 108 K C -1.724 174.643 176.600 -0.389 0.000 0.941 108 K CA -0.532 55.625 56.287 -0.216 0.000 0.808 108 K CB 1.656 34.111 32.500 -0.076 0.000 1.265 108 K HN -0.346 nan 8.250 nan 0.000 0.432 109 F N 1.665 121.733 119.950 0.198 0.000 2.482 109 F HA 0.396 4.922 4.527 -0.001 0.000 0.331 109 F C -0.116 175.869 175.800 0.309 0.000 1.115 109 F CA -0.598 57.529 58.000 0.212 0.000 0.955 109 F CB 2.094 41.164 39.000 0.116 0.000 1.136 109 F HN 0.388 nan 8.300 nan 0.000 0.452 110 E N 2.408 122.845 120.200 0.395 0.000 2.191 110 E HA 0.635 4.985 4.350 -0.001 0.000 0.263 110 E C -1.447 175.317 176.600 0.274 0.000 0.881 110 E CA -0.650 55.931 56.400 0.302 0.000 0.757 110 E CB 2.683 32.487 29.700 0.173 0.000 1.147 110 E HN 0.328 nan 8.360 nan 0.000 0.414 111 V N 3.465 123.550 119.914 0.285 0.000 2.638 111 V HA 0.318 4.438 4.120 -0.001 0.000 0.306 111 V C -0.325 175.871 176.094 0.171 0.000 1.052 111 V CA -0.855 61.577 62.300 0.220 0.000 0.885 111 V CB 2.104 34.086 31.823 0.265 0.000 0.999 111 V HN 0.407 nan 8.190 nan 0.000 0.424 112 V N 5.038 125.026 119.914 0.123 0.000 2.472 112 V HA 0.583 4.703 4.120 -0.001 0.000 0.290 112 V C -0.229 175.919 176.094 0.090 0.000 1.037 112 V CA -0.431 61.930 62.300 0.102 0.000 0.908 112 V CB 1.609 33.479 31.823 0.078 0.000 0.985 112 V HN 1.064 nan 8.190 nan 0.000 0.454 113 Q N 3.264 123.118 119.800 0.090 0.000 2.285 113 Q HA 0.555 4.895 4.340 -0.001 0.000 0.269 113 Q C -0.757 175.282 176.000 0.065 0.000 1.030 113 Q CA -0.806 55.041 55.803 0.074 0.000 0.788 113 Q CB 1.930 30.717 28.738 0.081 0.000 1.266 113 Q HN 0.600 nan 8.270 nan 0.000 0.438 114 K N 3.417 123.846 120.400 0.049 0.000 2.355 114 K HA 0.204 4.524 4.320 -0.001 0.000 0.270 114 K C -0.712 175.912 176.600 0.040 0.000 1.003 114 K CA -0.393 55.919 56.287 0.042 0.000 0.957 114 K CB 0.546 33.064 32.500 0.031 0.000 0.939 114 K HN 0.747 nan 8.250 nan 0.000 0.482 115 L N 3.920 125.167 121.223 0.040 0.000 2.367 115 L HA 0.159 4.499 4.340 -0.001 0.000 0.275 115 L C -0.511 176.373 176.870 0.023 0.000 1.129 115 L CA -0.677 54.184 54.840 0.036 0.000 0.839 115 L CB 1.214 43.298 42.059 0.041 0.000 1.133 115 L HN 0.355 nan 8.230 nan 0.000 0.453 116 V N 5.468 125.391 119.914 0.014 0.000 2.304 116 V HA 0.180 4.299 4.120 -0.001 0.000 0.278 116 V C -1.559 174.537 176.094 0.004 0.000 1.018 116 V CA -1.104 61.200 62.300 0.006 0.000 0.814 116 V CB 1.310 33.133 31.823 -0.001 0.000 1.021 116 V HN 0.616 nan 8.190 nan 0.000 0.440 117 P HA -0.122 nan 4.420 nan 0.000 0.216 117 P C 1.587 178.887 177.300 0.001 0.000 1.150 117 P CA 1.457 64.562 63.100 0.007 0.000 0.843 117 P CB 0.294 31.999 31.700 0.009 0.000 0.787 118 G N -1.051 107.748 108.800 -0.002 0.000 2.813 118 G HA2 0.134 4.094 3.960 -0.001 0.000 0.209 118 G HA3 0.134 4.094 3.960 -0.001 0.000 0.209 118 G C 0.493 175.386 174.900 -0.011 0.000 1.150 118 G CA 0.250 45.347 45.100 -0.005 0.000 0.785 118 G HN 0.413 nan 8.290 nan 0.000 0.535 119 A N 1.494 124.304 122.820 -0.015 0.000 2.396 119 A HA 0.541 4.861 4.320 -0.001 0.000 0.279 119 A C -0.421 177.143 177.584 -0.034 0.000 1.165 119 A CA -1.097 50.925 52.037 -0.027 0.000 0.824 119 A CB 0.934 19.913 19.000 -0.034 0.000 1.100 119 A HN 0.131 nan 8.150 nan 0.000 0.516 120 P HA -0.051 nan 4.420 nan 0.000 0.218 120 P C 0.641 177.909 177.300 -0.052 0.000 1.149 120 P CA 1.664 64.745 63.100 -0.032 0.000 0.817 120 P CB -0.104 31.581 31.700 -0.026 0.000 0.785 121 T N -3.056 111.452 114.554 -0.077 0.000 2.907 121 T HA 0.589 4.938 4.350 -0.001 0.000 0.292 121 T C -1.144 173.435 174.700 -0.202 0.000 1.043 121 T CA -0.822 61.198 62.100 -0.134 0.000 1.003 121 T CB 2.119 70.927 68.868 -0.101 0.000 1.084 121 T HN -0.267 nan 8.240 nan 0.000 0.483 122 D N 0.135 120.284 120.400 -0.419 0.000 2.342 122 D HA 0.717 5.357 4.640 -0.001 0.000 0.243 122 D C -0.533 175.409 176.300 -0.597 0.000 1.019 122 D CA -0.419 53.267 54.000 -0.524 0.000 0.864 122 D CB 2.079 42.453 40.800 -0.709 0.000 1.315 122 D HN 0.516 nan 8.370 nan 0.000 0.468 126 Y N 0.471 120.339 120.300 -0.720 0.000 2.406 126 Y HA 0.659 5.209 4.550 -0.000 0.000 0.340 126 Y C -0.320 175.069 175.900 -0.851 0.000 0.975 126 Y CA -0.234 57.425 58.100 -0.736 0.000 1.056 126 Y CB 1.787 39.805 38.460 -0.736 0.000 1.210 126 Y HN 0.856 nan 8.280 nan 0.000 0.448 127 E N 4.896 124.536 120.200 -0.932 0.000 2.199 127 E HA 0.321 4.671 4.350 -0.001 0.000 0.269 127 E C -1.449 174.837 176.600 -0.523 0.000 0.899 127 E CA -0.921 55.088 56.400 -0.652 0.000 0.772 127 E CB 0.848 30.268 29.700 -0.467 0.000 1.155 127 E HN 0.553 nan 8.360 nan 0.000 0.408 128 F N 3.700 123.547 119.950 -0.173 0.000 2.679 128 F HA 0.122 4.648 4.527 -0.001 0.000 0.351 128 F C 1.424 177.132 175.800 -0.154 0.000 1.279 128 F CA -0.041 57.899 58.000 -0.100 0.000 1.227 128 F CB -0.331 38.662 39.000 -0.011 0.000 1.623 128 F HN 0.428 nan 8.300 nan 0.000 0.666 129 T N -0.404 114.107 114.554 -0.071 0.000 2.857 129 T HA -0.037 4.312 4.350 -0.001 0.000 0.266 129 T C 0.647 175.297 174.700 -0.085 0.000 1.048 129 T CA 0.966 63.001 62.100 -0.108 0.000 1.139 129 T CB 0.036 68.799 68.868 -0.176 0.000 0.874 129 T HN 0.371 nan 8.240 nan 0.000 0.455 130 E N 0.090 120.204 120.200 -0.144 0.000 2.277 130 E HA 0.250 4.600 4.350 -0.001 0.000 0.266 130 E C -2.097 174.366 176.600 -0.227 0.000 0.901 130 E CA -2.497 53.795 56.400 -0.180 0.000 0.782 130 E CB 2.205 31.760 29.700 -0.241 0.000 1.228 130 E HN -0.150 nan 8.360 nan 0.000 0.424 131 P HA -0.257 nan 4.420 nan 0.000 0.216 131 P C 1.020 178.291 177.300 -0.048 0.000 1.154 131 P CA 1.466 64.540 63.100 -0.042 0.000 0.865 131 P CB -0.059 31.661 31.700 0.034 0.000 0.789 132 H N -0.714 118.389 119.070 0.054 0.000 2.521 132 H HA 0.047 4.602 4.556 -0.001 0.000 0.286 132 H C 1.178 176.584 175.328 0.131 0.000 1.034 132 H CA 0.881 56.977 56.048 0.079 0.000 1.278 132 H CB -0.723 29.096 29.762 0.094 0.000 1.386 132 H HN 0.259 nan 8.280 nan 0.000 0.567 133 E N 1.182 121.272 120.200 -0.183 0.000 2.358 133 E HA 0.041 4.390 4.350 -0.001 0.000 0.195 133 E C 0.316 176.911 176.600 -0.008 0.000 1.010 133 E CA 0.165 56.655 56.400 0.150 0.000 0.856 133 E CB 0.459 30.277 29.700 0.198 0.000 0.795 133 E HN 0.179 nan 8.360 nan 0.000 0.504 134 V N 2.819 122.537 119.914 -0.327 0.000 2.287 134 V HA 0.055 4.175 4.120 -0.001 0.000 0.246 134 V C -0.217 175.693 176.094 -0.306 0.000 1.165 134 V CA -0.003 61.832 62.300 -0.776 0.000 1.088 134 V CB 0.263 31.792 31.823 -0.490 0.000 1.242 134 V HN -0.097 nan 8.190 nan 0.000 0.497 135 V N 5.131 124.984 119.914 -0.101 0.000 2.407 135 V HA 0.355 4.474 4.120 -0.001 0.000 0.291 135 V C 0.285 176.544 176.094 0.275 0.000 1.018 135 V CA -1.210 61.181 62.300 0.151 0.000 0.842 135 V CB 1.691 33.663 31.823 0.248 0.000 0.996 135 V HN 0.711 nan 8.190 nan 0.000 0.426 136 K N 3.092 123.576 120.400 0.141 0.000 2.382 136 K HA 0.601 4.920 4.320 -0.001 0.000 0.275 136 K C 0.751 177.461 176.600 0.183 0.000 1.009 136 K CA 0.819 57.199 56.287 0.155 0.000 0.970 136 K CB 0.858 33.405 32.500 0.078 0.000 0.934 136 K HN 1.098 nan 8.250 nan 0.000 0.479 137 G N 1.308 110.235 108.800 0.212 0.000 2.280 137 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.277 137 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.277 137 G C -1.507 173.551 174.900 0.263 0.000 1.288 137 G CA -0.843 44.355 45.100 0.163 0.000 1.075 137 G HN 0.604 nan 8.290 nan 0.000 0.480 138 E N -0.264 120.037 120.200 0.169 0.000 2.200 138 E HA 0.495 4.845 4.350 -0.001 0.000 0.283 138 E C -1.122 175.620 176.600 0.236 0.000 1.015 138 E CA -0.701 55.831 56.400 0.218 0.000 0.819 138 E CB 0.587 30.354 29.700 0.111 0.000 1.081 138 E HN 0.395 nan 8.360 nan 0.000 0.397 139 W N 4.029 125.437 121.300 0.180 0.000 2.529 139 W HA 0.387 5.047 4.660 -0.001 0.000 0.321 139 W C -0.045 176.662 176.519 0.313 0.000 1.047 139 W CA -0.781 56.721 57.345 0.263 0.000 1.216 139 W CB 1.212 30.898 29.460 0.376 0.000 1.357 139 W HN 0.392 nan 8.180 nan 0.000 0.489 140 R N 3.495 124.242 120.500 0.412 0.000 2.393 140 R HA 0.658 4.998 4.340 -0.001 0.000 0.315 140 R C -1.341 175.135 176.300 0.293 0.000 0.952 140 R CA -0.477 55.802 56.100 0.297 0.000 0.842 140 R CB 0.686 31.076 30.300 0.150 0.000 1.163 140 R HN 0.488 nan 8.270 nan 0.000 0.450 144 F N 2.250 122.180 119.950 -0.033 0.000 2.538 144 F HA 0.693 5.220 4.527 -0.001 0.000 0.325 144 F C 0.286 176.091 175.800 0.007 0.000 1.066 144 F CA -0.518 57.473 58.000 -0.015 0.000 0.946 144 F CB 2.033 41.031 39.000 -0.004 0.000 1.199 144 F HN 0.468 nan 8.300 nan 0.000 0.473 145 Q N 1.688 121.611 119.800 0.204 0.000 2.381 145 Q HA 0.505 4.845 4.340 -0.001 0.000 0.263 145 Q C 0.402 176.487 176.000 0.142 0.000 1.030 145 Q CA 0.076 55.965 55.803 0.144 0.000 0.772 145 Q CB 1.346 30.140 28.738 0.092 0.000 1.232 145 Q HN 0.945 nan 8.270 nan 0.000 0.476 146 G N 4.182 113.050 108.800 0.114 0.000 2.583 146 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.292 146 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.292 146 G C 0.211 175.156 174.900 0.075 0.000 1.203 146 G CA 0.433 45.574 45.100 0.069 0.000 0.987 146 G HN 0.745 nan 8.290 nan 0.000 0.554 147 D N 1.076 121.515 120.400 0.065 0.000 2.355 147 D HA 0.100 4.740 4.640 -0.001 0.000 0.218 147 D C 1.499 177.938 176.300 0.232 0.000 1.004 147 D CA 0.479 54.518 54.000 0.065 0.000 0.880 147 D CB 0.095 40.915 40.800 0.033 0.000 0.911 147 D HN 0.462 nan 8.370 nan 0.000 0.528 148 R N 1.124 121.771 120.500 0.245 0.000 2.254 148 R HA 0.252 4.592 4.340 -0.001 0.000 0.318 148 R C -0.707 175.704 176.300 0.185 0.000 1.031 148 R CA -0.728 55.488 56.100 0.194 0.000 0.905 148 R CB 0.507 30.863 30.300 0.093 0.000 1.050 148 R HN -0.099 nan 8.270 nan 0.000 0.456 149 L N 6.174 127.401 121.223 0.007 0.000 2.313 149 L HA 0.150 4.489 4.340 -0.001 0.000 0.282 149 L C 0.238 176.939 176.870 -0.281 0.000 1.092 149 L CA 0.441 55.018 54.840 -0.438 0.000 0.831 149 L CB 0.982 42.772 42.059 -0.449 0.000 1.159 149 L HN 0.847 nan 8.230 nan 0.000 0.442 150 L N 4.765 125.794 121.223 -0.323 0.000 2.221 150 L HA 0.438 4.777 4.340 -0.001 0.000 0.202 150 L C 0.682 177.380 176.870 -0.287 0.000 1.074 150 L CA 0.596 55.296 54.840 -0.233 0.000 0.795 150 L CB -0.265 41.681 42.059 -0.187 0.000 0.960 150 L HN 0.772 nan 8.230 nan 0.000 0.458 151 A N 0.277 122.864 122.820 -0.388 0.000 2.589 151 A HA 0.622 4.941 4.320 -0.001 0.000 0.296 151 A C -1.390 175.996 177.584 -0.330 0.000 1.062 151 A CA -0.473 51.356 52.037 -0.347 0.000 0.686 151 A CB 1.466 20.192 19.000 -0.457 0.000 1.282 151 A HN 0.186 nan 8.150 nan 0.000 0.404 152 E N 0.494 120.553 120.200 -0.234 0.000 2.390 152 E HA 0.809 5.159 4.350 -0.001 0.000 0.277 152 E C -1.295 175.214 176.600 -0.152 0.000 0.939 152 E CA -0.995 55.298 56.400 -0.178 0.000 0.769 152 E CB 2.033 31.624 29.700 -0.180 0.000 1.251 152 E HN 0.379 nan 8.360 nan 0.000 0.450 153 K N 0.574 120.908 120.400 -0.111 0.000 2.543 153 K HA 0.457 4.776 4.320 -0.001 0.000 0.255 153 K C -1.748 174.707 176.600 -0.241 0.000 0.934 153 K CA -0.492 55.629 56.287 -0.276 0.000 0.810 153 K CB 2.591 34.870 32.500 -0.368 0.000 1.315 153 K HN 0.540 nan 8.250 nan 0.000 0.433 154 S N 2.891 118.369 115.700 -0.370 0.000 2.489 154 S HA 0.675 5.144 4.470 -0.001 0.000 0.291 154 S C -1.135 173.233 174.600 -0.386 0.000 1.151 154 S CA -0.500 57.594 58.200 -0.178 0.000 1.082 154 S CB 0.258 63.406 63.200 -0.086 0.000 1.019 154 S HN 0.365 nan 8.310 nan 0.000 0.492 155 F N 1.185 121.212 119.950 0.128 0.000 2.551 155 F HA 0.391 4.918 4.527 0.000 0.000 0.316 155 F C 0.033 175.872 175.800 0.064 0.000 1.089 155 F CA -1.091 56.944 58.000 0.059 0.000 0.915 155 F CB 1.548 40.530 39.000 -0.031 0.000 1.186 155 F HN 0.413 nan 8.300 nan 0.000 0.456 156 D N 2.077 122.591 120.400 0.190 0.000 2.392 156 D HA 0.436 5.076 4.640 -0.001 0.000 0.228 156 D C -1.310 175.047 176.300 0.096 0.000 1.074 156 D CA -0.205 53.882 54.000 0.145 0.000 0.838 156 D CB 1.288 42.144 40.800 0.093 0.000 1.067 156 D HN 0.213 nan 8.370 nan 0.000 0.511 157 V N 5.824 125.811 119.914 0.123 0.000 2.406 157 V HA 0.528 4.648 4.120 -0.001 0.000 0.272 157 V C 0.549 176.697 176.094 0.090 0.000 1.043 157 V CA -0.170 62.167 62.300 0.062 0.000 0.915 157 V CB 0.532 32.412 31.823 0.094 0.000 0.988 157 V HN 0.667 nan 8.190 nan 0.000 0.466 158 R N 0.000 120.535 120.500 0.059 0.000 2.786 158 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 158 R CA 0.000 56.131 56.100 0.052 0.000 0.921 158 R CB 0.000 30.330 30.300 0.051 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535